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_F 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 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 K N 1.357 121.755 120.400 -0.003 0.000 2.610 2 K HA 0.228 4.548 4.320 0.000 0.000 0.267 2 K C -1.816 174.772 176.600 -0.019 0.000 0.943 2 K CA -0.337 55.942 56.287 -0.013 0.000 0.862 2 K CB 2.103 34.595 32.500 -0.013 0.000 1.376 2 K HN -0.022 nan 8.250 nan 0.000 0.412 3 Q N 1.330 121.109 119.800 -0.035 0.000 2.235 3 Q HA 0.296 4.636 4.340 0.000 0.000 0.256 3 Q C -0.697 175.255 176.000 -0.081 0.000 0.951 3 Q CA -0.611 55.159 55.803 -0.055 0.000 0.890 3 Q CB 2.080 30.780 28.738 -0.063 0.000 1.279 3 Q HN 0.629 nan 8.270 nan 0.000 0.444 4 c N 3.634 122.163 118.600 -0.117 0.000 2.896 4 c HA 0.364 4.934 4.570 0.000 0.000 0.499 4 c C 0.835 174.821 174.090 -0.174 0.000 1.022 4 c CA -0.527 55.715 56.329 -0.146 0.000 1.127 4 c CB -2.038 40.377 42.510 -0.158 0.000 1.452 4 c HN 0.791 nan 8.230 nan 0.000 0.580 5 G N 2.407 111.134 108.800 -0.122 0.000 2.525 5 G HA2 0.378 4.338 3.960 0.000 0.000 0.287 5 G HA3 0.378 4.338 3.960 0.000 0.000 0.287 5 G C 0.983 175.830 174.900 -0.090 0.000 1.350 5 G CA -0.025 45.012 45.100 -0.104 0.000 1.039 5 G HN 0.377 nan 8.290 nan 0.000 0.513 6 V N -0.304 119.568 119.914 -0.070 0.000 2.252 6 V HA -0.161 3.959 4.120 0.000 0.000 0.249 6 V C 2.950 179.011 176.094 -0.055 0.000 1.056 6 V CA 1.485 63.751 62.300 -0.057 0.000 1.022 6 V CB -0.660 31.137 31.823 -0.043 0.000 0.641 6 V HN 0.399 nan 8.190 nan 0.000 0.445 7 L N 0.509 121.703 121.223 -0.049 0.000 2.046 7 L HA -0.128 4.212 4.340 0.000 0.000 0.208 7 L C 2.708 179.544 176.870 -0.055 0.000 1.077 7 L CA 1.886 56.700 54.840 -0.043 0.000 0.747 7 L CB -1.278 40.761 42.059 -0.034 0.000 0.896 7 L HN 0.541 nan 8.230 nan 0.000 0.432 8 E N -0.937 119.222 120.200 -0.069 0.000 2.106 8 E HA -0.119 4.231 4.350 0.000 0.000 0.192 8 E C 2.231 178.752 176.600 -0.132 0.000 0.984 8 E CA 1.221 57.566 56.400 -0.091 0.000 0.806 8 E CB -0.897 28.751 29.700 -0.087 0.000 0.750 8 E HN 0.424 nan 8.360 nan 0.000 0.458 9 G N 1.863 110.591 108.800 -0.120 0.000 2.446 9 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 9 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 9 G C 1.598 176.427 174.900 -0.118 0.000 1.168 9 G CA 0.907 45.928 45.100 -0.132 0.000 0.771 9 G HN 0.123 nan 8.290 nan 0.000 0.551 10 L N 0.946 122.121 121.223 -0.080 0.000 1.970 10 L HA -0.058 4.282 4.340 0.000 0.000 0.212 10 L C 2.754 179.595 176.870 -0.050 0.000 1.071 10 L CA 2.323 57.133 54.840 -0.051 0.000 0.751 10 L CB -0.831 41.208 42.059 -0.033 0.000 0.889 10 L HN 0.332 nan 8.230 nan 0.000 0.432 11 K N -0.958 119.407 120.400 -0.057 0.000 2.063 11 K HA -0.155 4.165 4.320 0.000 0.000 0.208 11 K C 1.956 178.514 176.600 -0.069 0.000 1.048 11 K CA 1.702 57.971 56.287 -0.031 0.000 0.928 11 K CB -0.103 32.386 32.500 -0.019 0.000 0.713 11 K HN 0.168 nan 8.250 nan 0.000 0.442 12 V N 1.765 121.525 119.914 -0.257 0.000 2.343 12 V HA -0.243 3.877 4.120 0.000 0.000 0.247 12 V C 2.239 178.164 176.094 -0.282 0.000 1.051 12 V CA 1.890 63.832 62.300 -0.597 0.000 1.036 12 V CB -0.433 30.851 31.823 -0.899 0.000 0.654 12 V HN 0.369 nan 8.190 nan 0.000 0.451 13 K N -0.125 120.192 120.400 -0.137 0.000 2.032 13 K HA -0.180 4.140 4.320 0.000 0.000 0.209 13 K C 2.493 179.177 176.600 0.140 0.000 1.048 13 K CA 1.880 58.179 56.287 0.019 0.000 0.927 13 K CB -0.345 32.154 32.500 -0.001 0.000 0.712 13 K HN 0.365 nan 8.250 nan 0.000 0.441 14 S N 0.970 116.728 115.700 0.096 0.000 2.345 14 S HA -0.140 4.330 4.470 0.000 0.000 0.220 14 S C 1.789 176.497 174.600 0.179 0.000 1.031 14 S CA 1.274 59.544 58.200 0.116 0.000 0.996 14 S CB -0.127 63.122 63.200 0.082 0.000 0.882 14 S HN 0.317 nan 8.310 nan 0.000 0.445 15 E N 0.130 120.487 120.200 0.262 0.000 2.110 15 E HA -0.157 4.193 4.350 0.000 0.000 0.193 15 E C 1.809 178.732 176.600 0.538 0.000 0.988 15 E CA 0.786 57.437 56.400 0.417 0.000 0.804 15 E CB -0.156 29.948 29.700 0.673 0.000 0.745 15 E HN 0.680 nan 8.360 nan 0.000 0.458 16 W N 1.663 123.218 121.300 0.426 0.000 2.355 16 W HA -0.144 4.516 4.660 0.000 0.000 0.309 16 W C 1.963 178.597 176.519 0.192 0.000 1.206 16 W CA 1.706 59.286 57.345 0.393 0.000 1.284 16 W CB -0.552 29.025 29.460 0.195 0.000 1.145 16 W HN 0.074 nan 8.180 nan 0.000 0.502 17 G N 1.206 110.066 108.800 0.100 0.000 2.529 17 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 17 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 17 G C 1.616 176.445 174.900 -0.118 0.000 1.177 17 G CA 1.592 46.680 45.100 -0.020 0.000 0.773 17 G HN 0.268 nan 8.290 nan 0.000 0.573 18 R N 0.272 120.741 120.500 -0.052 0.000 2.096 18 R HA 0.106 4.447 4.340 0.000 0.000 0.235 18 R C 2.914 179.089 176.300 -0.208 0.000 1.127 18 R CA 1.359 57.404 56.100 -0.091 0.000 0.968 18 R CB -0.262 30.028 30.300 -0.018 0.000 0.861 18 R HN 0.382 nan 8.270 nan 0.000 0.440 19 A N -0.838 121.815 122.820 -0.278 0.000 1.975 19 A HA -0.093 4.227 4.320 0.000 0.000 0.215 19 A C 1.874 178.857 177.584 -1.001 0.000 1.170 19 A CA 0.536 52.267 52.037 -0.510 0.000 0.656 19 A CB -0.572 18.211 19.000 -0.362 0.000 0.821 19 A HN 0.477 nan 8.150 nan 0.000 0.449 20 Y N 0.474 120.056 120.300 -1.196 0.000 2.145 20 Y HA 0.124 4.674 4.550 0.000 0.000 0.286 20 Y C 1.614 177.038 175.900 -0.792 0.000 1.145 20 Y CA 0.700 57.999 58.100 -1.335 0.000 1.148 20 Y CB -0.256 37.402 38.460 -1.337 0.000 0.981 20 Y HN 0.558 nan 8.280 nan 0.000 0.507 21 G N 0.115 108.587 108.800 -0.545 0.000 2.692 21 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 21 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 21 G C -0.583 174.030 174.900 -0.478 0.000 1.340 21 G CA -0.013 44.833 45.100 -0.422 0.000 0.896 21 G HN 1.021 nan 8.290 nan 0.000 0.570 22 S N -1.917 113.593 115.700 -0.318 0.000 2.671 22 S HA 0.938 5.408 4.470 0.000 0.000 0.277 22 S C 1.276 175.761 174.600 -0.192 0.000 1.165 22 S CA 0.495 58.525 58.200 -0.284 0.000 0.822 22 S CB 1.310 64.376 63.200 -0.223 0.000 1.150 22 S HN 2.987 nan 8.310 nan 0.000 0.479 23 G N 1.335 110.026 108.800 -0.182 0.000 2.634 23 G HA2 -0.345 3.615 3.960 0.000 0.000 0.309 23 G HA3 -0.345 3.615 3.960 0.000 0.000 0.309 23 G C 0.662 175.472 174.900 -0.151 0.000 1.265 23 G CA 0.930 45.907 45.100 -0.206 0.000 0.998 23 G HN 1.000 nan 8.290 nan 0.000 0.551 24 H N 1.476 120.524 119.070 -0.036 0.000 2.387 24 H HA -0.038 4.518 4.556 0.000 0.000 0.299 24 H C 2.508 177.830 175.328 -0.011 0.000 1.090 24 H CA 1.779 57.818 56.048 -0.015 0.000 1.332 24 H CB -0.348 29.407 29.762 -0.012 0.000 1.386 24 H HN 0.537 nan 8.280 nan 0.000 0.516 25 D N 0.524 120.966 120.400 0.071 0.000 2.144 25 D HA -0.142 4.498 4.640 0.000 0.000 0.199 25 D C 2.291 178.608 176.300 0.028 0.000 0.984 25 D CA 0.647 54.659 54.000 0.020 0.000 0.834 25 D CB -0.062 40.703 40.800 -0.059 0.000 0.955 25 D HN 0.331 nan 8.370 nan 0.000 0.465 26 R N 0.957 121.440 120.500 -0.028 0.000 2.073 26 R HA -0.095 4.245 4.340 0.000 0.000 0.229 26 R C 2.037 178.423 176.300 0.143 0.000 1.120 26 R CA 0.948 57.044 56.100 -0.006 0.000 0.967 26 R CB 0.130 30.322 30.300 -0.181 0.000 0.862 26 R HN 0.152 nan 8.270 nan 0.000 0.436 27 E N -0.032 120.236 120.200 0.113 0.000 2.058 27 E HA -0.215 4.135 4.350 0.000 0.000 0.194 27 E C 1.945 178.646 176.600 0.169 0.000 0.997 27 E CA 1.361 57.849 56.400 0.147 0.000 0.801 27 E CB -0.140 29.652 29.700 0.153 0.000 0.746 27 E HN 0.448 nan 8.360 nan 0.000 0.450 28 A N 0.930 123.844 122.820 0.158 0.000 1.908 28 A HA -0.210 4.110 4.320 0.000 0.000 0.218 28 A C 1.990 179.676 177.584 0.170 0.000 1.181 28 A CA 1.251 53.373 52.037 0.141 0.000 0.627 28 A CB -0.773 18.293 19.000 0.110 0.000 0.818 28 A HN 0.338 nan 8.150 nan 0.000 0.445 29 F N 1.399 121.370 119.950 0.035 0.000 2.126 29 F HA -0.161 4.366 4.527 0.000 0.000 0.299 29 F C 2.582 178.427 175.800 0.075 0.000 1.096 29 F CA 1.795 59.811 58.000 0.027 0.000 1.255 29 F CB -0.438 38.568 39.000 0.009 0.000 0.997 29 F HN 0.202 nan 8.300 nan 0.000 0.479 30 S N 0.023 115.811 115.700 0.147 0.000 2.368 30 S HA -0.236 4.234 4.470 0.000 0.000 0.225 30 S C 1.860 176.551 174.600 0.151 0.000 1.030 30 S CA 1.563 59.837 58.200 0.123 0.000 0.999 30 S CB -0.421 62.911 63.200 0.221 0.000 0.844 30 S HN 0.543 nan 8.310 nan 0.000 0.459 31 Q N 0.831 120.739 119.800 0.180 0.000 2.119 31 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 31 Q C 2.526 178.600 176.000 0.124 0.000 0.972 31 Q CA 1.223 57.170 55.803 0.239 0.000 0.847 31 Q CB -0.378 28.487 28.738 0.211 0.000 0.903 31 Q HN 0.579 nan 8.270 nan 0.000 0.433 32 A N 1.081 123.911 122.820 0.017 0.000 1.940 32 A HA -0.185 4.135 4.320 0.000 0.000 0.219 32 A C 2.054 179.551 177.584 -0.146 0.000 1.176 32 A CA 1.223 53.230 52.037 -0.049 0.000 0.631 32 A CB -0.601 18.359 19.000 -0.066 0.000 0.814 32 A HN 0.296 nan 8.150 nan 0.000 0.446 33 I N -2.785 117.612 120.570 -0.289 0.000 2.252 33 I HA -0.262 3.908 4.170 0.000 0.000 0.245 33 I C 2.401 178.245 176.117 -0.455 0.000 1.102 33 I CA 1.222 62.241 61.300 -0.469 0.000 1.385 33 I CB -0.298 37.287 38.000 -0.691 0.000 1.064 33 I HN 0.527 nan 8.210 nan 0.000 0.414 34 W N 0.985 122.179 121.300 -0.176 0.000 2.402 34 W HA -0.080 4.580 4.660 0.000 0.000 0.286 34 W C 2.766 178.964 176.519 -0.534 0.000 1.221 34 W CA 0.614 57.747 57.345 -0.352 0.000 1.257 34 W CB -0.130 29.252 29.460 -0.131 0.000 1.120 34 W HN -0.069 nan 8.180 nan 0.000 0.551 35 R N -0.064 120.430 120.500 -0.011 0.000 2.075 35 R HA -0.113 4.227 4.340 0.000 0.000 0.232 35 R C 2.353 178.646 176.300 -0.012 0.000 1.126 35 R CA 1.496 57.617 56.100 0.036 0.000 0.963 35 R CB -0.852 29.488 30.300 0.067 0.000 0.858 35 R HN 0.122 nan 8.270 nan 0.000 0.435 36 A N 0.251 123.018 122.820 -0.088 0.000 1.972 36 A HA -0.139 4.181 4.320 0.000 0.000 0.219 36 A C 2.086 179.600 177.584 -0.117 0.000 1.169 36 A CA 1.807 53.773 52.037 -0.117 0.000 0.635 36 A CB -0.625 18.286 19.000 -0.148 0.000 0.810 36 A HN 0.262 nan 8.150 nan 0.000 0.446 37 T N -0.608 113.841 114.554 -0.175 0.000 2.701 37 T HA -0.065 4.285 4.350 0.000 0.000 0.263 37 T C 1.600 176.358 174.700 0.097 0.000 1.040 37 T CA 1.399 63.439 62.100 -0.100 0.000 1.147 37 T CB -0.489 68.255 68.868 -0.205 0.000 0.865 37 T HN 0.524 nan 8.240 nan 0.000 0.426 38 F N 1.528 121.540 119.950 0.103 0.000 2.126 38 F HA -0.125 4.402 4.527 0.000 0.000 0.299 38 F C 2.876 178.684 175.800 0.013 0.000 1.096 38 F CA 0.436 58.469 58.000 0.054 0.000 1.255 38 F CB -0.366 38.660 39.000 0.043 0.000 0.997 38 F HN 0.159 nan 8.300 nan 0.000 0.479 39 A N -0.327 122.599 122.820 0.177 0.000 1.940 39 A HA -0.278 4.042 4.320 0.000 0.000 0.219 39 A C 2.086 179.703 177.584 0.056 0.000 1.176 39 A CA 1.960 54.045 52.037 0.081 0.000 0.631 39 A CB -0.789 18.224 19.000 0.022 0.000 0.814 39 A HN 0.494 nan 8.150 nan 0.000 0.446 40 Q N -0.361 119.471 119.800 0.053 0.000 2.163 40 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 40 Q C 0.281 176.333 176.000 0.088 0.000 0.954 40 Q CA 1.467 57.299 55.803 0.049 0.000 0.851 40 Q CB 0.192 28.947 28.738 0.028 0.000 0.928 40 Q HN 0.634 nan 8.270 nan 0.000 0.459 41 V N -1.686 118.297 119.914 0.114 0.000 2.384 41 V HA 0.380 4.500 4.120 0.000 0.000 0.257 41 V C -2.280 173.860 176.094 0.076 0.000 0.969 41 V CA -1.513 60.851 62.300 0.107 0.000 0.910 41 V CB 0.825 32.711 31.823 0.104 0.000 1.150 41 V HN 0.049 nan 8.190 nan 0.000 0.481 42 P HA -0.134 nan 4.420 nan 0.000 0.221 42 P C 1.352 178.624 177.300 -0.046 0.000 1.145 42 P CA 1.292 64.400 63.100 0.013 0.000 0.795 42 P CB 0.465 32.170 31.700 0.007 0.000 0.775 43 E N 0.673 120.879 120.200 0.011 0.000 2.130 43 E HA -0.164 4.186 4.350 0.000 0.000 0.196 43 E C 2.145 178.732 176.600 -0.021 0.000 0.998 43 E CA 1.890 58.320 56.400 0.049 0.000 0.806 43 E CB -0.809 29.015 29.700 0.208 0.000 0.738 43 E HN 0.450 nan 8.360 nan 0.000 0.459 44 S N 0.819 116.354 115.700 -0.274 0.000 2.419 44 S HA -0.141 4.329 4.470 0.000 0.000 0.233 44 S C 1.992 176.621 174.600 0.049 0.000 1.016 44 S CA 0.870 58.827 58.200 -0.405 0.000 0.974 44 S CB -0.283 62.507 63.200 -0.683 0.000 0.786 44 S HN 0.135 nan 8.310 nan 0.000 0.492 45 R N 1.642 122.047 120.500 -0.158 0.000 2.133 45 R HA -0.160 4.180 4.340 0.000 0.000 0.247 45 R C 2.539 178.763 176.300 -0.127 0.000 1.151 45 R CA 1.899 57.732 56.100 -0.444 0.000 0.971 45 R CB -0.666 29.210 30.300 -0.707 0.000 0.866 45 R HN 0.738 nan 8.270 nan 0.000 0.447 46 S N -0.093 115.545 115.700 -0.103 0.000 2.442 46 S HA -0.115 4.355 4.470 0.000 0.000 0.236 46 S C 1.745 176.272 174.600 -0.121 0.000 1.007 46 S CA 0.802 58.947 58.200 -0.093 0.000 0.965 46 S CB -0.184 62.980 63.200 -0.059 0.000 0.773 46 S HN 0.177 nan 8.310 nan 0.000 0.504 47 L N 0.067 121.183 121.223 -0.178 0.000 2.275 47 L HA 0.245 4.585 4.340 0.000 0.000 0.215 47 L C 1.048 177.524 176.870 -0.657 0.000 1.119 47 L CA 1.234 55.802 54.840 -0.453 0.000 0.790 47 L CB -0.920 40.745 42.059 -0.657 0.000 0.919 47 L HN 0.372 nan 8.230 nan 0.000 0.443 48 F N -2.133 117.738 119.950 -0.130 0.000 2.708 48 F HA 0.194 4.721 4.527 0.000 0.000 0.300 48 F C 1.842 177.549 175.800 -0.155 0.000 1.118 48 F CA -0.324 57.581 58.000 -0.159 0.000 1.307 48 F CB -0.115 38.840 39.000 -0.075 0.000 0.986 48 F HN -0.179 nan 8.300 nan 0.000 0.522 49 K N 1.257 121.612 120.400 -0.075 0.000 2.097 49 K HA -0.115 4.205 4.320 0.000 0.000 0.206 49 K C 2.256 178.763 176.600 -0.156 0.000 1.049 49 K CA 1.216 57.425 56.287 -0.129 0.000 0.933 49 K CB -0.104 32.312 32.500 -0.141 0.000 0.717 49 K HN 0.122 nan 8.250 nan 0.000 0.442 50 R N -0.521 119.906 120.500 -0.121 0.000 2.193 50 R HA -0.050 4.290 4.340 0.000 0.000 0.229 50 R C 0.738 177.023 176.300 -0.025 0.000 1.110 50 R CA 1.148 57.191 56.100 -0.095 0.000 0.988 50 R CB 0.074 30.324 30.300 -0.085 0.000 0.871 50 R HN 0.088 nan 8.270 nan 0.000 0.458 51 V N 0.671 120.592 119.914 0.013 0.000 3.085 51 V HA 0.103 4.223 4.120 0.000 0.000 0.345 51 V C -0.853 175.408 176.094 0.279 0.000 1.397 51 V CA -0.174 62.201 62.300 0.126 0.000 1.165 51 V CB -0.508 31.297 31.823 -0.030 0.000 1.153 51 V HN 0.551 nan 8.190 nan 0.000 0.495 52 H N -0.493 118.547 119.070 -0.050 0.000 2.839 52 H HA -0.182 4.374 4.556 0.000 0.000 0.298 52 H C 1.727 177.001 175.328 -0.089 0.000 1.224 52 H CA 0.802 56.758 56.048 -0.154 0.000 1.144 52 H CB -1.477 27.988 29.762 -0.495 0.000 1.372 52 H HN 0.525 nan 8.280 nan 0.000 0.408 53 G N 0.658 109.474 108.800 0.025 0.000 2.479 53 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 53 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 53 G C 1.543 176.210 174.900 -0.388 0.000 1.115 53 G CA 0.896 45.858 45.100 -0.231 0.000 0.757 53 G HN 0.779 nan 8.290 nan 0.000 0.560 54 D N 0.252 120.506 120.400 -0.243 0.000 2.221 54 D HA -0.115 4.525 4.640 0.000 0.000 0.204 54 D C 0.165 176.367 176.300 -0.164 0.000 0.982 54 D CA 0.920 54.794 54.000 -0.209 0.000 0.857 54 D CB 0.013 40.725 40.800 -0.148 0.000 0.934 54 D HN 0.322 nan 8.370 nan 0.000 0.475 55 D N 0.206 120.523 120.400 -0.138 0.000 2.421 55 D HA 0.080 4.720 4.640 0.000 0.000 0.254 55 D C 0.804 177.045 176.300 -0.098 0.000 1.238 55 D CA -0.491 53.477 54.000 -0.053 0.000 0.919 55 D CB 1.513 42.362 40.800 0.081 0.000 1.152 55 D HN -0.091 nan 8.370 nan 0.000 0.552 56 T N -0.183 114.265 114.554 -0.177 0.000 3.098 56 T HA -0.036 4.314 4.350 0.000 0.000 0.266 56 T C 1.290 176.090 174.700 0.165 0.000 1.145 56 T CA 0.481 62.468 62.100 -0.188 0.000 1.092 56 T CB -0.001 68.814 68.868 -0.088 0.000 0.908 56 T HN 0.163 nan 8.240 nan 0.000 0.526 57 S N -0.091 115.688 115.700 0.132 0.000 2.517 57 S HA 0.085 4.555 4.470 0.000 0.000 0.214 57 S C 0.664 175.356 174.600 0.152 0.000 0.991 57 S CA -0.534 57.750 58.200 0.141 0.000 0.906 57 S CB -0.315 62.934 63.200 0.080 0.000 0.789 57 S HN 0.671 nan 8.310 nan 0.000 0.513 58 H N 4.080 123.209 119.070 0.099 0.000 2.928 58 H HA 0.048 4.604 4.556 0.000 0.000 0.338 58 H C -1.757 173.621 175.328 0.083 0.000 1.047 58 H CA -0.986 55.098 56.048 0.059 0.000 1.435 58 H CB 1.159 30.945 29.762 0.040 0.000 1.428 58 H HN 0.027 nan 8.280 nan 0.000 0.590 59 P HA -0.147 nan 4.420 nan 0.000 0.218 59 P C 1.034 178.413 177.300 0.133 0.000 1.148 59 P CA 1.697 64.781 63.100 -0.026 0.000 0.822 59 P CB 0.051 31.659 31.700 -0.153 0.000 0.784 60 A N -0.987 122.027 122.820 0.324 0.000 1.969 60 A HA -0.128 4.192 4.320 0.000 0.000 0.218 60 A C 2.065 179.808 177.584 0.266 0.000 1.169 60 A CA 0.916 53.111 52.037 0.265 0.000 0.635 60 A CB -1.653 17.464 19.000 0.196 0.000 0.810 60 A HN 0.133 nan 8.150 nan 0.000 0.445 61 F N 0.576 120.654 119.950 0.213 0.000 2.234 61 F HA -0.056 4.471 4.527 0.000 0.000 0.296 61 F C 1.906 177.794 175.800 0.147 0.000 1.089 61 F CA 0.867 58.963 58.000 0.159 0.000 1.343 61 F CB 0.046 39.126 39.000 0.133 0.000 1.040 61 F HN 0.101 nan 8.300 nan 0.000 0.498 62 I N 0.776 121.463 120.570 0.195 0.000 2.163 62 I HA -0.300 3.870 4.170 0.000 0.000 0.243 62 I C 2.779 178.903 176.117 0.012 0.000 1.085 62 I CA 1.521 62.882 61.300 0.102 0.000 1.347 62 I CB -2.144 35.934 38.000 0.131 0.000 1.044 62 I HN 0.201 nan 8.210 nan 0.000 0.408 63 A N 0.406 123.252 122.820 0.043 0.000 1.892 63 A HA -0.319 4.001 4.320 0.000 0.000 0.218 63 A C 2.332 179.915 177.584 -0.003 0.000 1.188 63 A CA 2.416 54.476 52.037 0.037 0.000 0.631 63 A CB -1.260 17.778 19.000 0.064 0.000 0.822 63 A HN 0.612 nan 8.150 nan 0.000 0.447 64 H N -0.056 118.930 119.070 -0.141 0.000 2.352 64 H HA 0.016 4.572 4.556 0.000 0.000 0.299 64 H C 2.094 177.275 175.328 -0.244 0.000 1.097 64 H CA 2.161 58.080 56.048 -0.215 0.000 1.311 64 H CB -0.363 29.194 29.762 -0.343 0.000 1.377 64 H HN 0.378 nan 8.280 nan 0.000 0.504 65 A N 0.249 122.712 122.820 -0.594 0.000 1.898 65 A HA -0.155 4.165 4.320 0.000 0.000 0.216 65 A C 2.125 179.706 177.584 -0.005 0.000 1.181 65 A CA 1.805 53.649 52.037 -0.322 0.000 0.620 65 A CB -0.518 18.387 19.000 -0.158 0.000 0.819 65 A HN 0.551 nan 8.150 nan 0.000 0.442 66 D N -0.946 119.466 120.400 0.021 0.000 2.117 66 D HA -0.105 4.535 4.640 0.000 0.000 0.197 66 D C 2.125 178.505 176.300 0.132 0.000 0.987 66 D CA 1.088 55.166 54.000 0.130 0.000 0.829 66 D CB -0.201 40.661 40.800 0.104 0.000 0.961 66 D HN 0.413 nan 8.370 nan 0.000 0.460 67 R N 0.021 120.545 120.500 0.040 0.000 2.091 67 R HA -0.113 4.227 4.340 0.000 0.000 0.238 67 R C 2.119 178.461 176.300 0.070 0.000 1.136 67 R CA 0.901 57.032 56.100 0.051 0.000 0.959 67 R CB -0.269 30.043 30.300 0.019 0.000 0.856 67 R HN 0.043 nan 8.270 nan 0.000 0.437 68 V N 1.126 121.043 119.914 0.005 0.000 2.233 68 V HA -0.279 3.841 4.120 0.000 0.000 0.247 68 V C 2.280 178.496 176.094 0.203 0.000 1.050 68 V CA 1.861 64.230 62.300 0.115 0.000 1.010 68 V CB -0.457 31.479 31.823 0.188 0.000 0.637 68 V HN 0.369 nan 8.190 nan 0.000 0.444 69 L N 0.359 121.741 121.223 0.265 0.000 2.191 69 L HA -0.093 4.247 4.340 0.000 0.000 0.212 69 L C 2.589 179.625 176.870 0.277 0.000 1.103 69 L CA 1.462 56.503 54.840 0.335 0.000 0.769 69 L CB -1.246 41.141 42.059 0.548 0.000 0.908 69 L HN 0.518 nan 8.230 nan 0.000 0.438 70 G N 0.102 109.064 108.800 0.271 0.000 2.421 70 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 70 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 70 G C 1.573 176.558 174.900 0.142 0.000 1.171 70 G CA 0.765 46.007 45.100 0.236 0.000 0.775 70 G HN 0.470 nan 8.290 nan 0.000 0.543 71 G N 0.619 109.491 108.800 0.121 0.000 2.402 71 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 71 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 71 G C 1.736 176.647 174.900 0.018 0.000 1.162 71 G CA 0.918 46.071 45.100 0.088 0.000 0.777 71 G HN 0.380 nan 8.290 nan 0.000 0.539 72 L N 1.137 122.356 121.223 -0.007 0.000 2.083 72 L HA -0.026 4.314 4.340 0.000 0.000 0.209 72 L C 2.190 178.822 176.870 -0.397 0.000 1.083 72 L CA 2.505 57.241 54.840 -0.175 0.000 0.752 72 L CB -0.631 41.322 42.059 -0.176 0.000 0.899 72 L HN 0.313 nan 8.230 nan 0.000 0.433 73 D N -0.793 119.442 120.400 -0.275 0.000 2.117 73 D HA -0.224 4.416 4.640 0.000 0.000 0.197 73 D C 2.160 178.387 176.300 -0.122 0.000 0.987 73 D CA 1.744 55.619 54.000 -0.208 0.000 0.829 73 D CB -0.112 40.767 40.800 0.132 0.000 0.961 73 D HN 0.478 nan 8.370 nan 0.000 0.460 74 I N 0.432 120.972 120.570 -0.051 0.000 2.179 74 I HA -0.252 3.918 4.170 0.000 0.000 0.242 74 I C 2.522 178.591 176.117 -0.080 0.000 1.088 74 I CA 1.084 62.365 61.300 -0.031 0.000 1.357 74 I CB -0.411 37.586 38.000 -0.006 0.000 1.051 74 I HN 0.083 nan 8.210 nan 0.000 0.409 75 A N 1.155 123.904 122.820 -0.119 0.000 1.865 75 A HA -0.196 4.124 4.320 0.000 0.000 0.217 75 A C 2.309 179.784 177.584 -0.181 0.000 1.191 75 A CA 1.664 53.620 52.037 -0.134 0.000 0.623 75 A CB -0.899 18.019 19.000 -0.136 0.000 0.826 75 A HN 0.364 nan 8.150 nan 0.000 0.444 76 I N 0.608 120.991 120.570 -0.312 0.000 2.179 76 I HA -0.272 3.898 4.170 0.000 0.000 0.242 76 I C 2.912 178.909 176.117 -0.201 0.000 1.088 76 I CA 1.711 62.795 61.300 -0.360 0.000 1.357 76 I CB -0.324 37.247 38.000 -0.715 0.000 1.051 76 I HN 0.530 nan 8.210 nan 0.000 0.409 77 S N -0.098 115.519 115.700 -0.138 0.000 2.419 77 S HA -0.180 4.290 4.470 0.000 0.000 0.235 77 S C 1.691 176.271 174.600 -0.032 0.000 1.019 77 S CA 1.606 59.788 58.200 -0.031 0.000 0.982 77 S CB -0.971 62.246 63.200 0.028 0.000 0.789 77 S HN 0.599 nan 8.310 nan 0.000 0.490 78 T N -1.254 113.270 114.554 -0.050 0.000 3.176 78 T HA 0.449 4.799 4.350 0.000 0.000 0.263 78 T C 1.260 175.940 174.700 -0.033 0.000 1.021 78 T CA -0.357 61.723 62.100 -0.033 0.000 0.905 78 T CB -0.350 68.502 68.868 -0.027 0.000 1.057 78 T HN 0.302 nan 8.240 nan 0.000 0.558 79 L N 2.043 123.236 121.223 -0.050 0.000 2.127 79 L HA -0.085 4.255 4.340 0.000 0.000 0.211 79 L C 2.445 179.300 176.870 -0.026 0.000 1.089 79 L CA 1.758 56.578 54.840 -0.035 0.000 0.757 79 L CB -0.352 41.663 42.059 -0.073 0.000 0.899 79 L HN 0.519 nan 8.230 nan 0.000 0.434 80 D N -1.051 119.330 120.400 -0.030 0.000 2.340 80 D HA -0.099 4.541 4.640 0.000 0.000 0.220 80 D C 0.423 176.714 176.300 -0.016 0.000 1.039 80 D CA 0.161 54.146 54.000 -0.025 0.000 0.866 80 D CB 0.117 40.902 40.800 -0.024 0.000 0.913 80 D HN 0.389 nan 8.370 nan 0.000 0.523 81 Q N 1.101 120.894 119.800 -0.011 0.000 2.798 81 Q HA 0.227 4.567 4.340 0.000 0.000 0.250 81 Q C -1.997 174.002 176.000 -0.001 0.000 1.006 81 Q CA -1.729 54.069 55.803 -0.007 0.000 0.759 81 Q CB 2.080 30.814 28.738 -0.007 0.000 1.201 81 Q HN -0.016 nan 8.270 nan 0.000 0.486 82 P HA -0.246 nan 4.420 nan 0.000 0.216 82 P C 0.920 178.226 177.300 0.010 0.000 1.150 82 P CA 1.376 64.488 63.100 0.019 0.000 0.837 82 P CB 0.392 32.104 31.700 0.020 0.000 0.786 83 A N -0.254 122.567 122.820 0.003 0.000 1.898 83 A HA -0.118 4.202 4.320 0.000 0.000 0.216 83 A C 2.347 179.929 177.584 -0.004 0.000 1.181 83 A CA 2.263 54.300 52.037 -0.001 0.000 0.620 83 A CB -1.816 17.183 19.000 -0.002 0.000 0.819 83 A HN 0.184 nan 8.150 nan 0.000 0.442 84 T N 0.076 114.627 114.554 -0.006 0.000 2.777 84 T HA -0.102 4.248 4.350 0.000 0.000 0.266 84 T C 1.849 176.541 174.700 -0.014 0.000 1.040 84 T CA 1.413 63.507 62.100 -0.010 0.000 1.141 84 T CB -0.356 68.505 68.868 -0.010 0.000 0.868 84 T HN 0.329 nan 8.240 nan 0.000 0.444 85 L N 1.525 122.740 121.223 -0.015 0.000 2.012 85 L HA -0.040 4.300 4.340 0.000 0.000 0.210 85 L C 2.307 179.157 176.870 -0.033 0.000 1.073 85 L CA 1.930 56.754 54.840 -0.026 0.000 0.748 85 L CB -0.547 41.501 42.059 -0.018 0.000 0.891 85 L HN 0.017 nan 8.230 nan 0.000 0.431 86 K N -0.308 120.077 120.400 -0.023 0.000 2.063 86 K HA -0.230 4.090 4.320 0.000 0.000 0.208 86 K C 2.079 178.671 176.600 -0.014 0.000 1.048 86 K CA 1.650 57.920 56.287 -0.028 0.000 0.928 86 K CB -0.283 32.207 32.500 -0.016 0.000 0.713 86 K HN 0.290 nan 8.250 nan 0.000 0.442 87 E N 0.473 120.670 120.200 -0.005 0.000 2.058 87 E HA -0.191 4.159 4.350 0.000 0.000 0.194 87 E C 1.863 178.479 176.600 0.026 0.000 0.997 87 E CA 1.535 57.940 56.400 0.009 0.000 0.801 87 E CB -0.280 29.421 29.700 0.001 0.000 0.746 87 E HN 0.421 nan 8.360 nan 0.000 0.450 88 E N 0.135 120.340 120.200 0.008 0.000 2.072 88 E HA -0.100 4.250 4.350 0.000 0.000 0.191 88 E C 2.023 178.659 176.600 0.060 0.000 0.985 88 E CA 1.045 57.459 56.400 0.024 0.000 0.801 88 E CB -0.350 29.346 29.700 -0.007 0.000 0.750 88 E HN 0.278 nan 8.360 nan 0.000 0.452 89 L N 0.539 121.767 121.223 0.009 0.000 2.083 89 L HA -0.160 4.180 4.340 0.000 0.000 0.209 89 L C 1.925 178.802 176.870 0.011 0.000 1.083 89 L CA 1.335 56.167 54.840 -0.012 0.000 0.752 89 L CB -0.514 41.494 42.059 -0.085 0.000 0.899 89 L HN 0.158 nan 8.230 nan 0.000 0.433 90 D N -0.911 119.501 120.400 0.020 0.000 2.117 90 D HA -0.223 4.417 4.640 0.000 0.000 0.197 90 D C 1.999 178.338 176.300 0.065 0.000 0.987 90 D CA 1.330 55.345 54.000 0.025 0.000 0.829 90 D CB -0.163 40.651 40.800 0.023 0.000 0.961 90 D HN 0.377 nan 8.370 nan 0.000 0.460 91 H N 0.105 119.182 119.070 0.012 0.000 2.353 91 H HA 0.005 4.561 4.556 0.000 0.000 0.300 91 H C 2.126 177.490 175.328 0.060 0.000 1.090 91 H CA 1.242 57.307 56.048 0.028 0.000 1.327 91 H CB -0.207 29.570 29.762 0.026 0.000 1.383 91 H HN 0.055 nan 8.280 nan 0.000 0.508 92 L N 0.046 121.370 121.223 0.168 0.000 2.056 92 L HA -0.175 4.165 4.340 0.000 0.000 0.207 92 L C 2.746 179.758 176.870 0.236 0.000 1.078 92 L CA 1.602 56.566 54.840 0.207 0.000 0.749 92 L CB -0.561 41.614 42.059 0.193 0.000 0.901 92 L HN 0.460 nan 8.230 nan 0.000 0.433 93 Q N 0.267 120.129 119.800 0.104 0.000 2.096 93 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 93 Q C 2.227 178.262 176.000 0.059 0.000 0.982 93 Q CA 2.056 57.898 55.803 0.065 0.000 0.850 93 Q CB -0.020 28.707 28.738 -0.019 0.000 0.901 93 Q HN 0.345 nan 8.270 nan 0.000 0.422 94 V N 1.157 121.070 119.914 -0.001 0.000 2.407 94 V HA -0.270 3.850 4.120 0.000 0.000 0.248 94 V C 2.124 178.183 176.094 -0.057 0.000 1.055 94 V CA 2.105 64.378 62.300 -0.046 0.000 1.049 94 V CB -0.504 31.262 31.823 -0.094 0.000 0.662 94 V HN 0.448 nan 8.190 nan 0.000 0.455 95 Q N -1.262 118.498 119.800 -0.067 0.000 2.378 95 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 95 Q C 1.756 177.649 176.000 -0.179 0.000 0.954 95 Q CA 1.080 56.803 55.803 -0.134 0.000 0.901 95 Q CB 0.028 28.664 28.738 -0.170 0.000 0.981 95 Q HN 0.774 nan 8.270 nan 0.000 0.483 96 H N -0.144 118.932 119.070 0.011 0.000 2.750 96 H HA 0.070 4.626 4.556 0.000 0.000 0.263 96 H C -0.190 175.160 175.328 0.036 0.000 0.964 96 H CA -0.144 55.935 56.048 0.052 0.000 1.205 96 H CB 0.477 30.324 29.762 0.141 0.000 1.454 96 H HN 0.251 nan 8.280 nan 0.000 0.503 97 E N 0.478 120.737 120.200 0.099 0.000 2.384 97 E HA 0.294 4.644 4.350 0.000 0.000 0.266 97 E C 0.855 177.467 176.600 0.020 0.000 1.012 97 E CA 0.399 56.824 56.400 0.043 0.000 0.901 97 E CB 0.950 30.652 29.700 0.003 0.000 0.967 97 E HN 0.348 nan 8.360 nan 0.000 0.435 98 G N 3.294 112.107 108.800 0.022 0.000 2.345 98 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 98 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 98 G C 0.263 175.169 174.900 0.010 0.000 1.058 98 G CA -0.071 45.034 45.100 0.008 0.000 0.632 98 G HN 0.538 nan 8.290 nan 0.000 0.508 99 R N 1.028 121.539 120.500 0.019 0.000 2.543 99 R HA 0.457 4.797 4.340 0.000 0.000 0.277 99 R C -0.046 176.280 176.300 0.044 0.000 1.074 99 R CA 0.022 56.129 56.100 0.011 0.000 1.076 99 R CB 0.485 30.788 30.300 0.004 0.000 0.993 99 R HN 0.190 nan 8.270 nan 0.000 0.459 100 K N 3.519 123.934 120.400 0.024 0.000 2.184 100 K HA 0.233 4.553 4.320 0.000 0.000 0.259 100 K C -0.481 176.141 176.600 0.036 0.000 1.119 100 K CA 0.121 56.426 56.287 0.031 0.000 0.991 100 K CB 0.203 32.708 32.500 0.009 0.000 1.522 100 K HN 0.393 nan 8.250 nan 0.000 0.405 101 I N 4.930 125.550 120.570 0.084 0.000 2.371 101 I HA 0.234 4.404 4.170 0.000 0.000 0.282 101 I C -1.934 174.234 176.117 0.085 0.000 1.031 101 I CA -2.289 59.060 61.300 0.081 0.000 1.180 101 I CB 0.940 39.016 38.000 0.127 0.000 1.336 101 I HN 0.293 nan 8.210 nan 0.000 0.467 102 P HA 0.174 nan 4.420 nan 0.000 0.276 102 P C -0.036 177.311 177.300 0.078 0.000 1.244 102 P CA -0.260 62.782 63.100 -0.097 0.000 0.801 102 P CB 1.273 32.797 31.700 -0.294 0.000 1.006 103 D N 0.920 121.413 120.400 0.155 0.000 2.172 103 D HA -0.217 4.423 4.640 0.000 0.000 0.196 103 D C 1.553 177.999 176.300 0.243 0.000 0.999 103 D CA 1.428 55.574 54.000 0.243 0.000 0.856 103 D CB -0.772 40.098 40.800 0.116 0.000 0.934 103 D HN 0.481 nan 8.370 nan 0.000 0.453 104 N N 0.140 118.916 118.700 0.127 0.000 2.111 104 N HA -0.260 4.480 4.740 0.000 0.000 0.197 104 N C 1.716 177.435 175.510 0.349 0.000 1.011 104 N CA 1.618 54.767 53.050 0.166 0.000 0.880 104 N CB -0.457 38.068 38.487 0.064 0.000 1.031 104 N HN 0.463 nan 8.380 nan 0.000 0.444 105 Y N -1.689 118.709 120.300 0.164 0.000 2.206 105 Y HA -0.061 4.489 4.550 0.000 0.000 0.292 105 Y C 1.929 177.895 175.900 0.110 0.000 1.123 105 Y CA 0.373 58.544 58.100 0.118 0.000 1.142 105 Y CB -0.346 38.140 38.460 0.042 0.000 1.006 105 Y HN -0.003 nan 8.280 nan 0.000 0.518 106 F N 0.758 120.898 119.950 0.317 0.000 2.192 106 F HA -0.278 4.249 4.527 0.000 0.000 0.301 106 F C 1.964 177.902 175.800 0.231 0.000 1.079 106 F CA 1.821 59.964 58.000 0.238 0.000 1.303 106 F CB -0.440 38.652 39.000 0.153 0.000 1.024 106 F HN 0.107 nan 8.300 nan 0.000 0.494 107 D N -0.193 120.434 120.400 0.379 0.000 2.097 107 D HA -0.124 4.516 4.640 0.000 0.000 0.197 107 D C 2.238 178.656 176.300 0.197 0.000 0.984 107 D CA 1.231 55.382 54.000 0.251 0.000 0.826 107 D CB -0.163 40.759 40.800 0.203 0.000 0.973 107 D HN 0.132 nan 8.370 nan 0.000 0.460 108 A N -0.420 122.526 122.820 0.210 0.000 1.933 108 A HA -0.115 4.205 4.320 0.000 0.000 0.218 108 A C 2.149 179.784 177.584 0.085 0.000 1.175 108 A CA 1.006 53.126 52.037 0.137 0.000 0.628 108 A CB -1.151 17.942 19.000 0.156 0.000 0.814 108 A HN 0.450 nan 8.150 nan 0.000 0.444 109 F N 0.579 120.504 119.950 -0.041 0.000 2.102 109 F HA -0.174 4.353 4.527 0.000 0.000 0.298 109 F C 2.306 178.036 175.800 -0.116 0.000 1.105 109 F CA 2.212 60.102 58.000 -0.184 0.000 1.239 109 F CB -0.057 38.821 39.000 -0.203 0.000 0.991 109 F HN 0.211 nan 8.300 nan 0.000 0.474 110 K N -0.362 120.062 120.400 0.040 0.000 2.063 110 K HA -0.194 4.126 4.320 0.000 0.000 0.208 110 K C 1.886 178.449 176.600 -0.062 0.000 1.048 110 K CA 2.115 58.396 56.287 -0.009 0.000 0.928 110 K CB -0.447 32.127 32.500 0.124 0.000 0.713 110 K HN 0.244 nan 8.250 nan 0.000 0.442 111 T N 0.769 115.307 114.554 -0.027 0.000 2.746 111 T HA -0.139 4.211 4.350 0.000 0.000 0.267 111 T C 1.848 176.492 174.700 -0.094 0.000 1.039 111 T CA 1.315 63.399 62.100 -0.027 0.000 1.142 111 T CB -0.346 68.518 68.868 -0.007 0.000 0.866 111 T HN 0.452 nan 8.240 nan 0.000 0.444 112 A N 1.388 124.090 122.820 -0.197 0.000 1.865 112 A HA -0.076 4.244 4.320 0.000 0.000 0.217 112 A C 2.279 179.662 177.584 -0.336 0.000 1.191 112 A CA 1.460 53.328 52.037 -0.281 0.000 0.623 112 A CB -0.922 17.825 19.000 -0.422 0.000 0.826 112 A HN 0.513 nan 8.150 nan 0.000 0.444 113 I N -0.882 119.395 120.570 -0.488 0.000 2.113 113 I HA -0.304 3.866 4.170 0.000 0.000 0.242 113 I C 2.357 178.310 176.117 -0.274 0.000 1.064 113 I CA 1.368 62.423 61.300 -0.408 0.000 1.320 113 I CB -0.440 37.359 38.000 -0.334 0.000 1.028 113 I HN 0.241 nan 8.210 nan 0.000 0.406 114 L N -0.019 121.103 121.223 -0.168 0.000 2.083 114 L HA -0.256 4.084 4.340 0.000 0.000 0.209 114 L C 2.580 179.325 176.870 -0.209 0.000 1.083 114 L CA 1.941 56.699 54.840 -0.138 0.000 0.752 114 L CB -1.091 41.006 42.059 0.062 0.000 0.899 114 L HN 0.304 nan 8.230 nan 0.000 0.433 115 H N -1.424 117.513 119.070 -0.223 0.000 2.357 115 H HA -0.096 4.460 4.556 0.000 0.000 0.301 115 H C 2.065 177.239 175.328 -0.256 0.000 1.082 115 H CA 1.857 57.780 56.048 -0.209 0.000 1.342 115 H CB 0.054 29.723 29.762 -0.156 0.000 1.389 115 H HN 0.064 nan 8.280 nan 0.000 0.511 116 V N -0.449 119.305 119.914 -0.265 0.000 2.379 116 V HA -0.183 3.937 4.120 0.000 0.000 0.245 116 V C 2.545 178.498 176.094 -0.234 0.000 1.044 116 V CA 1.316 63.453 62.300 -0.272 0.000 1.036 116 V CB -0.417 31.225 31.823 -0.302 0.000 0.664 116 V HN 0.315 nan 8.190 nan 0.000 0.453 117 V N 0.519 120.252 119.914 -0.301 0.000 2.295 117 V HA -0.281 3.839 4.120 0.000 0.000 0.246 117 V C 2.773 178.482 176.094 -0.642 0.000 1.049 117 V CA 2.116 64.175 62.300 -0.401 0.000 1.024 117 V CB -1.169 30.186 31.823 -0.779 0.000 0.648 117 V HN 0.555 nan 8.190 nan 0.000 0.447 118 A N -0.028 122.213 122.820 -0.966 0.000 1.917 118 A HA -0.223 4.097 4.320 0.000 0.000 0.219 118 A C 2.413 179.661 177.584 -0.559 0.000 1.182 118 A CA 2.503 53.876 52.037 -1.106 0.000 0.633 118 A CB -0.847 17.576 19.000 -0.961 0.000 0.819 118 A HN 0.611 nan 8.150 nan 0.000 0.448 119 A N -1.480 121.063 122.820 -0.463 0.000 1.898 119 A HA -0.163 4.157 4.320 0.000 0.000 0.216 119 A C 2.111 179.566 177.584 -0.215 0.000 1.181 119 A CA 1.555 53.404 52.037 -0.313 0.000 0.620 119 A CB -0.496 18.315 19.000 -0.316 0.000 0.819 119 A HN 0.502 nan 8.150 nan 0.000 0.442 120 Q N -0.470 119.213 119.800 -0.196 0.000 2.135 120 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 120 Q C 1.633 177.546 176.000 -0.145 0.000 0.981 120 Q CA 1.361 57.080 55.803 -0.139 0.000 0.856 120 Q CB -0.233 28.435 28.738 -0.117 0.000 0.902 120 Q HN 0.732 nan 8.270 nan 0.000 0.425 121 L N -1.599 119.517 121.223 -0.178 0.000 2.766 121 L HA 0.244 4.584 4.340 0.000 0.000 0.242 121 L C 1.329 178.152 176.870 -0.077 0.000 1.136 121 L CA 0.199 54.975 54.840 -0.107 0.000 0.933 121 L CB 0.183 42.203 42.059 -0.065 0.000 1.241 121 L HN 0.221 nan 8.230 nan 0.000 0.522 122 G N 1.694 110.425 108.800 -0.116 0.000 2.620 122 G HA2 -0.414 3.546 3.960 0.000 0.000 0.315 122 G HA3 -0.414 3.546 3.960 0.000 0.000 0.315 122 G C 1.066 175.955 174.900 -0.018 0.000 1.179 122 G CA 0.831 45.888 45.100 -0.072 0.000 0.971 122 G HN 0.320 nan 8.290 nan 0.000 0.544 123 R N -0.295 120.224 120.500 0.031 0.000 2.100 123 R HA 0.102 4.442 4.340 0.000 0.000 0.220 123 R C 1.649 178.036 176.300 0.145 0.000 1.091 123 R CA 1.130 57.281 56.100 0.086 0.000 0.986 123 R CB -0.323 30.009 30.300 0.054 0.000 0.888 123 R HN 0.450 nan 8.270 nan 0.000 0.444 124 C N 2.703 122.071 119.300 0.113 0.000 3.031 124 C HA 0.160 4.620 4.460 0.000 0.000 0.489 124 C C -0.398 174.739 174.990 0.244 0.000 1.020 124 C CA -0.739 58.359 59.018 0.135 0.000 1.104 124 C CB -2.694 25.099 27.740 0.088 0.000 1.470 124 C HN 0.348 nan 8.230 nan 0.000 0.583 125 Y N -0.673 119.660 120.300 0.056 0.000 2.565 125 Y HA 0.532 5.082 4.550 0.000 0.000 0.330 125 Y C -1.653 174.321 175.900 0.124 0.000 1.150 125 Y CA -1.462 56.703 58.100 0.108 0.000 1.055 125 Y CB 0.858 39.317 38.460 -0.002 0.000 1.337 125 Y HN 0.202 nan 8.280 nan 0.000 0.457 126 D N 4.203 124.476 120.400 -0.212 0.000 2.441 126 D HA 0.272 4.912 4.640 0.000 0.000 0.231 126 D C 0.732 176.777 176.300 -0.424 0.000 1.073 126 D CA -0.374 53.446 54.000 -0.300 0.000 0.850 126 D CB 1.396 42.169 40.800 -0.045 0.000 1.062 126 D HN 0.878 nan 8.370 nan 0.000 0.524 127 R N 3.013 123.075 120.500 -0.731 0.000 2.081 127 R HA -0.110 4.230 4.340 0.000 0.000 0.235 127 R C 1.384 177.666 176.300 -0.029 0.000 1.131 127 R CA 1.410 57.275 56.100 -0.391 0.000 0.960 127 R CB 0.237 30.413 30.300 -0.207 0.000 0.856 127 R HN 0.495 nan 8.270 nan 0.000 0.436 128 E N -0.255 119.919 120.200 -0.044 0.000 2.110 128 E HA -0.198 4.152 4.350 0.000 0.000 0.193 128 E C 1.896 178.514 176.600 0.030 0.000 0.988 128 E CA 1.163 57.568 56.400 0.007 0.000 0.804 128 E CB -0.076 29.617 29.700 -0.011 0.000 0.745 128 E HN 0.480 nan 8.360 nan 0.000 0.458 129 A N 0.551 123.384 122.820 0.023 0.000 1.897 129 A HA -0.152 4.168 4.320 0.000 0.000 0.215 129 A C 1.726 179.316 177.584 0.009 0.000 1.181 129 A CA 0.907 52.942 52.037 -0.004 0.000 0.620 129 A CB -0.909 18.069 19.000 -0.037 0.000 0.821 129 A HN 0.309 nan 8.150 nan 0.000 0.443 130 W N 0.193 121.487 121.300 -0.010 0.000 2.335 130 W HA -0.147 4.513 4.660 0.000 0.000 0.311 130 W C 2.018 178.560 176.519 0.039 0.000 1.213 130 W CA 1.718 59.092 57.345 0.049 0.000 1.274 130 W CB -0.454 29.087 29.460 0.136 0.000 1.148 130 W HN 0.528 nan 8.180 nan 0.000 0.498 131 D N -0.455 120.100 120.400 0.259 0.000 2.104 131 D HA -0.220 4.420 4.640 0.000 0.000 0.194 131 D C 2.179 178.543 176.300 0.106 0.000 0.994 131 D CA 2.284 56.382 54.000 0.164 0.000 0.830 131 D CB -0.462 40.409 40.800 0.118 0.000 0.959 131 D HN 0.005 nan 8.370 nan 0.000 0.452 132 A N -0.567 122.292 122.820 0.066 0.000 1.902 132 A HA -0.162 4.158 4.320 0.000 0.000 0.217 132 A C 2.558 180.164 177.584 0.036 0.000 1.181 132 A CA 1.545 53.602 52.037 0.033 0.000 0.623 132 A CB -0.932 18.066 19.000 -0.004 0.000 0.818 132 A HN 0.511 nan 8.150 nan 0.000 0.443 133 c N -0.501 118.102 118.600 0.005 0.000 2.475 133 c HA 0.032 4.602 4.570 0.000 0.000 0.279 133 c C 2.510 176.613 174.090 0.022 0.000 1.322 133 c CA 0.445 56.763 56.329 -0.017 0.000 1.734 133 c CB -0.946 41.473 42.510 -0.152 0.000 2.005 133 c HN 0.573 nan 8.230 nan 0.000 0.495 134 I N 1.237 121.841 120.570 0.057 0.000 2.315 134 I HA -0.121 4.049 4.170 0.000 0.000 0.248 134 I C 2.135 178.301 176.117 0.082 0.000 1.117 134 I CA 1.660 63.008 61.300 0.081 0.000 1.404 134 I CB -1.555 36.533 38.000 0.148 0.000 1.071 134 I HN 0.286 nan 8.210 nan 0.000 0.419 135 D N 0.251 120.706 120.400 0.091 0.000 2.106 135 D HA -0.261 4.379 4.640 0.000 0.000 0.191 135 D C 2.225 178.566 176.300 0.068 0.000 0.997 135 D CA 1.668 55.716 54.000 0.080 0.000 0.834 135 D CB -0.285 40.563 40.800 0.081 0.000 0.956 135 D HN 0.378 nan 8.370 nan 0.000 0.448 136 H N -0.058 118.999 119.070 -0.021 0.000 2.352 136 H HA -0.035 4.521 4.556 0.000 0.000 0.299 136 H C 2.094 177.391 175.328 -0.050 0.000 1.097 136 H CA 1.392 57.416 56.048 -0.040 0.000 1.311 136 H CB -0.409 29.324 29.762 -0.049 0.000 1.377 136 H HN 0.174 nan 8.280 nan 0.000 0.504 137 I N 0.109 120.600 120.570 -0.132 0.000 2.252 137 I HA -0.199 3.971 4.170 0.000 0.000 0.245 137 I C 2.327 178.356 176.117 -0.147 0.000 1.102 137 I CA 1.512 62.705 61.300 -0.179 0.000 1.385 137 I CB -0.239 37.705 38.000 -0.093 0.000 1.064 137 I HN 0.367 nan 8.210 nan 0.000 0.414 138 E N 0.623 120.774 120.200 -0.081 0.000 2.106 138 E HA -0.222 4.128 4.350 0.000 0.000 0.192 138 E C 1.683 178.118 176.600 -0.275 0.000 0.984 138 E CA 1.158 57.477 56.400 -0.136 0.000 0.806 138 E CB -0.079 29.607 29.700 -0.024 0.000 0.750 138 E HN 0.430 nan 8.360 nan 0.000 0.458 139 D N 0.165 120.451 120.400 -0.190 0.000 2.133 139 D HA -0.152 4.488 4.640 0.000 0.000 0.195 139 D C 1.955 178.129 176.300 -0.210 0.000 0.997 139 D CA 1.449 55.345 54.000 -0.174 0.000 0.840 139 D CB -0.593 40.152 40.800 -0.091 0.000 0.947 139 D HN 0.299 nan 8.370 nan 0.000 0.452 140 G N 0.027 108.688 108.800 -0.232 0.000 2.448 140 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 140 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 140 G C 1.743 176.539 174.900 -0.173 0.000 1.135 140 G CA 0.119 45.097 45.100 -0.202 0.000 0.784 140 G HN 0.280 nan 8.290 nan 0.000 0.543 141 I N -0.159 120.288 120.570 -0.206 0.000 2.585 141 I HA 0.012 4.182 4.170 0.000 0.000 0.254 141 I C 2.579 178.555 176.117 -0.236 0.000 1.129 141 I CA 0.618 61.810 61.300 -0.179 0.000 1.455 141 I CB 0.030 37.931 38.000 -0.165 0.000 1.111 141 I HN 0.036 nan 8.210 nan 0.000 0.433 142 K N 0.792 120.941 120.400 -0.418 0.000 2.103 142 K HA 0.014 4.334 4.320 0.000 0.000 0.204 142 K C 1.681 178.057 176.600 -0.373 0.000 1.052 142 K CA 1.125 57.153 56.287 -0.431 0.000 0.945 142 K CB -0.195 32.011 32.500 -0.489 0.000 0.722 142 K HN 0.454 nan 8.250 nan 0.000 0.443 143 G N 1.471 110.102 108.800 -0.283 0.000 2.245 143 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 143 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 143 G C 0.089 174.855 174.900 -0.223 0.000 0.985 143 G CA 0.439 45.388 45.100 -0.251 0.000 0.625 143 G HN 0.318 nan 8.290 nan 0.000 0.536 144 H N 0.848 119.855 119.070 -0.105 0.000 2.505 144 H HA 0.379 4.935 4.556 0.000 0.000 0.355 144 H C 1.394 176.696 175.328 -0.043 0.000 1.179 144 H CA -0.274 55.753 56.048 -0.035 0.000 1.343 144 H CB 0.267 30.025 29.762 -0.006 0.000 1.501 144 H HN 0.435 nan 8.280 nan 0.000 0.569 145 H N 0.000 119.127 119.070 0.094 0.000 2.539 145 H HA 0.000 4.556 4.556 0.000 0.000 0.296 145 H CA 0.000 56.068 56.048 0.033 0.000 1.023 145 H CB 0.000 29.772 29.762 0.017 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496