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 2zhl_1_D DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.039 176.000 0.066 0.000 1.003 7 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 7 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 8 A N 4.527 127.346 122.820 -0.002 0.000 2.483 8 A HA 0.531 4.849 4.320 -0.003 0.000 0.238 8 A C -2.168 175.384 177.584 -0.054 0.000 1.070 8 A CA -0.560 51.462 52.037 -0.025 0.000 0.770 8 A CB -0.209 18.765 19.000 -0.045 0.000 1.008 8 A HN 0.532 nan 8.150 nan 0.000 0.497 9 P HA 0.215 nan 4.420 nan 0.000 0.274 9 P C -1.262 175.977 177.300 -0.102 0.000 1.246 9 P CA -0.018 63.056 63.100 -0.044 0.000 0.795 9 P CB 0.297 31.967 31.700 -0.051 0.000 1.006 10 Y N 0.345 120.732 120.300 0.145 0.000 2.425 10 Y HA 0.293 4.841 4.550 -0.003 0.000 0.347 10 Y C 0.655 176.542 175.900 -0.021 0.000 0.976 10 Y CA -0.213 57.918 58.100 0.052 0.000 1.190 10 Y CB 0.197 38.647 38.460 -0.016 0.000 1.136 10 Y HN 0.041 nan 8.280 nan 0.000 0.517 11 L N 2.852 124.138 121.223 0.106 0.000 2.292 11 L HA 0.270 4.609 4.340 -0.003 0.000 0.284 11 L C 0.708 177.577 176.870 -0.002 0.000 1.065 11 L CA -0.651 54.220 54.840 0.052 0.000 0.806 11 L CB 1.021 43.093 42.059 0.022 0.000 1.175 11 L HN 0.727 nan 8.230 nan 0.000 0.431 12 S N 1.634 117.322 115.700 -0.021 0.000 3.550 12 S HA -0.104 4.365 4.470 -0.003 0.000 0.372 12 S C -1.956 172.570 174.600 -0.124 0.000 0.966 12 S CA -0.220 57.940 58.200 -0.065 0.000 1.229 12 S CB -1.630 61.547 63.200 -0.038 0.000 0.917 12 S HN 0.570 nan 8.310 nan 0.000 0.496 13 P HA 0.466 nan 4.420 nan 0.000 0.276 13 P C -0.067 177.106 177.300 -0.212 0.000 1.230 13 P CA -0.245 62.608 63.100 -0.412 0.000 0.776 13 P CB 0.739 31.741 31.700 -1.163 0.000 0.888 14 A N 3.502 126.276 122.820 -0.076 0.000 2.425 14 A HA 0.353 4.671 4.320 -0.003 0.000 0.249 14 A C 0.150 177.765 177.584 0.051 0.000 1.084 14 A CA -0.388 51.645 52.037 -0.008 0.000 0.781 14 A CB 0.094 19.107 19.000 0.021 0.000 1.019 14 A HN 0.408 nan 8.150 nan 0.000 0.490 15 V N 4.720 124.652 119.914 0.031 0.000 2.481 15 V HA 0.384 4.502 4.120 -0.003 0.000 0.286 15 V C -1.629 174.493 176.094 0.048 0.000 1.042 15 V CA -1.037 61.298 62.300 0.059 0.000 0.928 15 V CB 1.135 32.973 31.823 0.025 0.000 0.986 15 V HN 0.965 nan 8.190 nan 0.000 0.462 16 P HA 0.352 nan 4.420 nan 0.000 0.275 16 P C -1.280 176.096 177.300 0.126 0.000 1.227 16 P CA -0.212 62.934 63.100 0.077 0.000 0.781 16 P CB 0.759 32.485 31.700 0.043 0.000 0.906 17 F N 1.502 121.431 119.950 -0.035 0.000 2.518 17 F HA 0.383 4.908 4.527 -0.003 0.000 0.323 17 F C -0.641 175.131 175.800 -0.048 0.000 1.129 17 F CA -0.430 57.533 58.000 -0.061 0.000 0.920 17 F CB 1.737 40.687 39.000 -0.083 0.000 1.160 17 F HN 0.187 nan 8.300 nan 0.000 0.440 18 S N 3.688 119.030 115.700 -0.598 0.000 2.462 18 S HA 0.805 5.274 4.470 -0.003 0.000 0.294 18 S C -0.027 173.927 174.600 -1.077 0.000 1.144 18 S CA -0.577 57.232 58.200 -0.652 0.000 1.088 18 S CB 1.351 64.502 63.200 -0.083 0.000 1.009 18 S HN 0.991 nan 8.310 nan 0.000 0.484 19 G N 1.334 109.683 108.800 -0.752 0.000 2.591 19 G HA2 0.543 4.501 3.960 -0.003 0.000 0.306 19 G HA3 0.543 4.501 3.960 -0.003 0.000 0.306 19 G C -0.624 174.284 174.900 0.013 0.000 1.334 19 G CA -0.615 44.190 45.100 -0.492 0.000 0.981 19 G HN 0.536 nan 8.290 nan 0.000 0.491 20 T N 1.691 116.334 114.554 0.147 0.000 2.916 20 T HA 0.204 4.553 4.350 -0.003 0.000 0.303 20 T C 0.593 175.346 174.700 0.089 0.000 1.025 20 T CA 0.506 62.667 62.100 0.102 0.000 1.142 20 T CB 0.502 69.434 68.868 0.108 0.000 0.947 20 T HN 0.271 nan 8.240 nan 0.000 0.544 21 I N 3.667 124.213 120.570 -0.040 0.000 2.291 21 I HA 0.161 4.329 4.170 -0.003 0.000 0.290 21 I C 0.701 176.718 176.117 -0.165 0.000 1.050 21 I CA -0.518 60.637 61.300 -0.242 0.000 1.245 21 I CB 0.614 38.575 38.000 -0.065 0.000 1.405 21 I HN 0.504 nan 8.210 nan 0.000 0.478 22 Q N 4.828 124.500 119.800 -0.214 0.000 2.271 22 Q HA 0.235 4.573 4.340 -0.003 0.000 0.273 22 Q C 1.232 177.195 176.000 -0.061 0.000 1.051 22 Q CA 0.723 56.467 55.803 -0.099 0.000 0.901 22 Q CB 0.746 29.434 28.738 -0.083 0.000 1.174 22 Q HN 1.006 nan 8.270 nan 0.000 0.385 23 G N 2.106 110.896 108.800 -0.018 0.000 2.199 23 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.254 23 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.254 23 G C 0.494 175.421 174.900 0.043 0.000 0.982 23 G CA -0.106 45.003 45.100 0.014 0.000 0.632 23 G HN 1.361 nan 8.290 nan 0.000 0.529 24 G N -1.069 107.753 108.800 0.037 0.000 2.829 24 G HA2 0.056 4.015 3.960 -0.003 0.000 0.628 24 G HA3 0.056 4.015 3.960 -0.003 0.000 0.628 24 G C 0.010 174.997 174.900 0.146 0.000 1.412 24 G CA -0.283 44.869 45.100 0.088 0.000 0.864 24 G HN 1.271 nan 8.290 nan 0.000 0.544 25 L N 0.820 122.175 121.223 0.220 0.000 2.485 25 L HA 0.359 4.698 4.340 -0.003 0.000 0.275 25 L C 0.623 177.685 176.870 0.321 0.000 1.207 25 L CA 0.029 55.023 54.840 0.257 0.000 0.855 25 L CB 0.591 42.825 42.059 0.291 0.000 1.114 25 L HN 0.579 nan 8.230 nan 0.000 0.485 26 Q N 1.247 121.159 119.800 0.187 0.000 2.416 26 Q HA 0.246 4.585 4.340 -0.003 0.000 0.281 26 Q C -1.271 174.717 176.000 -0.021 0.000 1.067 26 Q CA -0.932 55.002 55.803 0.218 0.000 0.809 26 Q CB 2.188 31.018 28.738 0.152 0.000 1.418 26 Q HN 0.456 nan 8.270 nan 0.000 0.411 27 D N -0.186 120.224 120.400 0.015 0.000 2.450 27 D HA 0.293 4.931 4.640 -0.003 0.000 0.247 27 D C 1.084 177.352 176.300 -0.053 0.000 1.162 27 D CA 2.177 56.097 54.000 -0.133 0.000 0.879 27 D CB 0.386 41.207 40.800 0.035 0.000 1.163 27 D HN 0.725 nan 8.370 nan 0.000 0.472 28 G N 2.731 111.483 108.800 -0.079 0.000 2.213 28 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.236 28 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.236 28 G C 0.295 175.205 174.900 0.016 0.000 0.991 28 G CA 0.161 45.251 45.100 -0.017 0.000 0.629 28 G HN 0.608 nan 8.290 nan 0.000 0.517 29 L N 1.704 122.937 121.223 0.016 0.000 2.453 29 L HA 0.535 4.873 4.340 -0.003 0.000 0.272 29 L C 0.471 177.415 176.870 0.124 0.000 1.182 29 L CA 0.419 55.315 54.840 0.093 0.000 0.858 29 L CB 0.682 42.816 42.059 0.124 0.000 1.120 29 L HN 0.372 nan 8.230 nan 0.000 0.474 30 Q N 5.498 125.398 119.800 0.167 0.000 2.333 30 Q HA 0.510 4.849 4.340 -0.003 0.000 0.265 30 Q C -1.279 174.870 176.000 0.247 0.000 0.989 30 Q CA -0.501 55.413 55.803 0.185 0.000 0.842 30 Q CB 1.963 30.783 28.738 0.136 0.000 1.262 30 Q HN 0.517 nan 8.270 nan 0.000 0.451 31 I N 1.789 122.549 120.570 0.316 0.000 2.382 31 I HA 0.272 4.441 4.170 -0.003 0.000 0.286 31 I C -0.195 176.106 176.117 0.308 0.000 1.002 31 I CA -0.167 61.322 61.300 0.314 0.000 1.135 31 I CB 2.028 40.346 38.000 0.529 0.000 1.288 31 I HN 0.388 nan 8.210 nan 0.000 0.448 32 T N 5.612 120.249 114.554 0.138 0.000 2.794 32 T HA 0.584 4.933 4.350 -0.003 0.000 0.280 32 T C -0.322 174.399 174.700 0.034 0.000 0.987 32 T CA -0.502 61.675 62.100 0.129 0.000 0.993 32 T CB 1.495 70.454 68.868 0.152 0.000 0.939 32 T HN 0.191 nan 8.240 nan 0.000 0.449 33 V N 4.922 124.882 119.914 0.076 0.000 2.350 33 V HA 0.466 4.585 4.120 -0.003 0.000 0.285 33 V C -0.050 175.969 176.094 -0.126 0.000 1.014 33 V CA -0.978 61.335 62.300 0.021 0.000 0.831 33 V CB 1.320 33.301 31.823 0.265 0.000 1.000 33 V HN 0.799 nan 8.190 nan 0.000 0.433 34 N N 3.600 121.969 118.700 -0.551 0.000 2.407 34 N HA 0.752 5.490 4.740 -0.003 0.000 0.277 34 N C -0.220 174.813 175.510 -0.795 0.000 0.995 34 N CA 0.225 52.817 53.050 -0.762 0.000 0.903 34 N CB 2.516 40.303 38.487 -1.168 0.000 1.218 34 N HN 0.822 nan 8.380 nan 0.000 0.487 35 G N 0.893 108.935 108.800 -1.264 0.000 2.650 35 G HA2 0.457 4.416 3.960 -0.003 0.000 0.310 35 G HA3 0.457 4.416 3.960 -0.003 0.000 0.310 35 G C -1.719 172.551 174.900 -1.050 0.000 1.270 35 G CA -0.285 44.208 45.100 -1.012 0.000 0.810 35 G HN 0.362 nan 8.290 nan 0.000 0.493 36 T N 0.258 114.515 114.554 -0.495 0.000 2.921 36 T HA 0.510 4.858 4.350 -0.003 0.000 0.297 36 T C -0.387 174.309 174.700 -0.007 0.000 1.013 36 T CA -0.315 61.684 62.100 -0.168 0.000 0.990 36 T CB 1.837 70.620 68.868 -0.142 0.000 1.023 36 T HN 0.520 nan 8.240 nan 0.000 0.447 37 V N 4.545 124.518 119.914 0.098 0.000 2.521 37 V HA 0.182 4.300 4.120 -0.003 0.000 0.286 37 V C 0.681 176.720 176.094 -0.092 0.000 1.034 37 V CA -0.522 61.746 62.300 -0.054 0.000 1.045 37 V CB 0.156 31.978 31.823 -0.001 0.000 0.974 37 V HN 0.710 nan 8.190 nan 0.000 0.480 38 L N 4.565 125.719 121.223 -0.116 0.000 2.485 38 L HA 0.087 4.426 4.340 -0.003 0.000 0.275 38 L C 1.675 178.466 176.870 -0.132 0.000 1.207 38 L CA 0.238 55.016 54.840 -0.104 0.000 0.855 38 L CB 0.958 42.966 42.059 -0.085 0.000 1.114 38 L HN 0.924 nan 8.230 nan 0.000 0.485 39 S N -0.550 115.086 115.700 -0.107 0.000 2.446 39 S HA -0.020 4.449 4.470 -0.003 0.000 0.225 39 S C 0.872 175.404 174.600 -0.114 0.000 1.016 39 S CA 0.347 58.476 58.200 -0.118 0.000 0.943 39 S CB 0.198 63.349 63.200 -0.082 0.000 0.786 39 S HN 0.635 nan 8.310 nan 0.000 0.508 40 S N 0.541 116.188 115.700 -0.087 0.000 2.825 40 S HA 0.456 4.924 4.470 -0.003 0.000 0.242 40 S C -0.018 174.549 174.600 -0.055 0.000 0.980 40 S CA -0.450 57.709 58.200 -0.069 0.000 1.107 40 S CB 0.786 63.956 63.200 -0.051 0.000 1.172 40 S HN 0.363 nan 8.310 nan 0.000 0.483 41 S N 1.305 116.969 115.700 -0.061 0.000 2.941 41 S HA 0.614 5.082 4.470 -0.003 0.000 0.248 41 S C 0.329 174.912 174.600 -0.029 0.000 0.962 41 S CA 0.315 58.490 58.200 -0.040 0.000 1.092 41 S CB -0.317 62.860 63.200 -0.038 0.000 1.113 41 S HN 1.111 nan 8.310 nan 0.000 0.512 42 G N 0.684 109.464 108.800 -0.032 0.000 2.434 42 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.671 42 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.671 42 G C 0.122 175.021 174.900 -0.002 0.000 1.280 42 G CA 0.201 45.295 45.100 -0.009 0.000 0.975 42 G HN 0.869 nan 8.290 nan 0.000 0.510 43 T N -2.568 112.015 114.554 0.048 0.000 3.058 43 T HA 0.527 4.876 4.350 -0.003 0.000 0.278 43 T C 0.645 175.466 174.700 0.202 0.000 0.974 43 T CA 0.345 62.525 62.100 0.134 0.000 0.893 43 T CB 0.338 69.267 68.868 0.102 0.000 1.138 43 T HN 0.712 nan 8.240 nan 0.000 0.529 44 R N 0.745 121.312 120.500 0.112 0.000 2.725 44 R HA 0.721 5.059 4.340 -0.003 0.000 0.277 44 R C -1.521 174.841 176.300 0.103 0.000 0.987 44 R CA -0.931 55.174 56.100 0.008 0.000 0.901 44 R CB 2.038 32.287 30.300 -0.085 0.000 1.207 44 R HN 0.385 nan 8.270 nan 0.000 0.463 45 F N -0.614 119.239 119.950 -0.162 0.000 2.650 45 F HA 0.950 5.476 4.527 -0.002 0.000 0.320 45 F C -1.423 174.231 175.800 -0.243 0.000 1.091 45 F CA -1.215 56.683 58.000 -0.170 0.000 0.962 45 F CB 1.847 40.749 39.000 -0.164 0.000 1.363 45 F HN 0.583 nan 8.300 nan 0.000 0.482 46 A N 1.131 123.917 122.820 -0.057 0.000 2.549 46 A HA 0.750 5.068 4.320 -0.003 0.000 0.297 46 A C -2.042 175.517 177.584 -0.042 0.000 1.061 46 A CA -0.823 51.072 52.037 -0.236 0.000 0.690 46 A CB 1.692 20.584 19.000 -0.180 0.000 1.287 46 A HN 0.860 nan 8.150 nan 0.000 0.402 47 V N 2.041 121.887 119.914 -0.114 0.000 2.448 47 V HA 0.417 4.535 4.120 -0.003 0.000 0.295 47 V C -0.393 175.487 176.094 -0.357 0.000 1.025 47 V CA -0.568 61.621 62.300 -0.185 0.000 0.859 47 V CB 1.463 33.194 31.823 -0.152 0.000 0.988 47 V HN 0.920 nan 8.190 nan 0.000 0.431 48 N N 3.778 122.254 118.700 -0.374 0.000 2.354 48 N HA 0.621 5.360 4.740 -0.003 0.000 0.287 48 N C -1.485 173.750 175.510 -0.459 0.000 1.016 48 N CA -0.501 52.398 53.050 -0.252 0.000 0.871 48 N CB 1.912 40.391 38.487 -0.014 0.000 1.299 48 N HN 0.501 nan 8.380 nan 0.000 0.482 49 F N 2.294 122.177 119.950 -0.111 0.000 2.361 49 F HA 0.313 4.838 4.527 -0.002 0.000 0.364 49 F C 0.561 176.399 175.800 0.064 0.000 1.120 49 F CA -0.483 57.512 58.000 -0.008 0.000 1.102 49 F CB 0.911 39.928 39.000 0.029 0.000 1.183 49 F HN 0.380 nan 8.300 nan 0.000 0.476 50 Q N 0.614 120.499 119.800 0.141 0.000 2.544 50 Q HA 0.632 4.970 4.340 -0.003 0.000 0.291 50 Q C -1.400 174.610 176.000 0.016 0.000 1.068 50 Q CA -1.182 54.664 55.803 0.071 0.000 0.785 50 Q CB 2.028 30.767 28.738 0.002 0.000 1.481 50 Q HN 0.324 nan 8.270 nan 0.000 0.430 51 T N 1.356 115.897 114.554 -0.022 0.000 2.753 51 T HA 0.588 4.936 4.350 -0.003 0.000 0.297 51 T C 0.290 174.911 174.700 -0.131 0.000 0.981 51 T CA 0.565 62.623 62.100 -0.070 0.000 0.956 51 T CB 0.490 69.326 68.868 -0.053 0.000 0.936 51 T HN 0.995 nan 8.240 nan 0.000 0.463 52 G N 2.573 111.231 108.800 -0.238 0.000 2.645 52 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.246 52 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.246 52 G C 0.039 174.688 174.900 -0.417 0.000 1.322 52 G CA -0.232 44.637 45.100 -0.385 0.000 0.898 52 G HN 0.586 nan 8.290 nan 0.000 0.573 53 F N 1.313 121.234 119.950 -0.048 0.000 2.721 53 F HA 0.230 4.756 4.527 -0.002 0.000 0.301 53 F C 2.736 178.502 175.800 -0.056 0.000 1.096 53 F CA 1.077 59.039 58.000 -0.062 0.000 1.308 53 F CB 0.314 39.273 39.000 -0.068 0.000 1.086 53 F HN 0.580 nan 8.300 nan 0.000 0.587 54 S N -0.155 115.595 115.700 0.083 0.000 2.402 54 S HA 0.073 4.541 4.470 -0.003 0.000 0.229 54 S C 2.148 176.751 174.600 0.004 0.000 1.021 54 S CA 1.105 59.326 58.200 0.036 0.000 0.974 54 S CB -0.621 62.579 63.200 0.001 0.000 0.800 54 S HN 0.565 nan 8.310 nan 0.000 0.484 55 G N 1.347 110.138 108.800 -0.014 0.000 2.179 55 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.260 55 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.260 55 G C 0.720 175.548 174.900 -0.120 0.000 0.977 55 G CA 0.412 45.486 45.100 -0.043 0.000 0.641 55 G HN 0.531 nan 8.290 nan 0.000 0.533 56 N N 0.982 119.610 118.700 -0.120 0.000 2.424 56 N HA 0.123 4.862 4.740 -0.003 0.000 0.178 56 N C -0.143 175.249 175.510 -0.196 0.000 1.060 56 N CA 0.761 53.704 53.050 -0.179 0.000 0.901 56 N CB 0.273 38.686 38.487 -0.123 0.000 0.979 56 N HN 0.515 nan 8.380 nan 0.000 0.451 57 D N 0.783 121.103 120.400 -0.134 0.000 2.408 57 D HA 0.298 4.937 4.640 -0.003 0.000 0.261 57 D C -0.385 175.884 176.300 -0.051 0.000 1.190 57 D CA -0.123 53.820 54.000 -0.096 0.000 0.910 57 D CB 1.406 42.169 40.800 -0.061 0.000 1.097 57 D HN 0.019 nan 8.370 nan 0.000 0.522 58 I N 1.687 122.224 120.570 -0.054 0.000 2.382 58 I HA 0.225 4.393 4.170 -0.003 0.000 0.285 58 I C 1.386 177.610 176.117 0.179 0.000 1.007 58 I CA -0.517 60.817 61.300 0.056 0.000 1.142 58 I CB 1.994 40.016 38.000 0.037 0.000 1.289 58 I HN 0.262 nan 8.210 nan 0.000 0.453 59 A N 6.658 129.638 122.820 0.266 0.000 1.933 59 A HA -0.077 4.241 4.320 -0.003 0.000 0.218 59 A C 0.575 178.486 177.584 0.544 0.000 1.175 59 A CA 1.671 53.945 52.037 0.396 0.000 0.628 59 A CB 0.101 19.376 19.000 0.457 0.000 0.814 59 A HN 0.549 nan 8.150 nan 0.000 0.444 60 F N -0.455 119.634 119.950 0.231 0.000 2.730 60 F HA 0.475 5.001 4.527 -0.002 0.000 0.335 60 F C -1.117 174.738 175.800 0.091 0.000 1.212 60 F CA -1.976 56.033 58.000 0.016 0.000 1.016 60 F CB 0.684 39.456 39.000 -0.380 0.000 1.290 60 F HN 0.242 nan 8.300 nan 0.000 0.495 61 H N 6.291 125.434 119.070 0.121 0.000 2.519 61 H HA 0.490 5.045 4.556 -0.003 0.000 0.316 61 H C -1.850 173.319 175.328 -0.264 0.000 1.065 61 H CA -0.488 55.535 56.048 -0.042 0.000 1.264 61 H CB 0.952 30.867 29.762 0.254 0.000 1.413 61 H HN 0.467 nan 8.280 nan 0.000 0.465 62 F N 5.734 125.182 119.950 -0.838 0.000 2.403 62 F HA 0.336 4.861 4.527 -0.003 0.000 0.355 62 F C -1.105 174.244 175.800 -0.752 0.000 1.119 62 F CA -0.777 56.798 58.000 -0.709 0.000 1.007 62 F CB 0.783 39.429 39.000 -0.590 0.000 1.194 62 F HN 0.633 nan 8.300 nan 0.000 0.443 63 N N 7.677 125.676 118.700 -1.168 0.000 2.716 63 N HA 0.439 5.177 4.740 -0.003 0.000 0.253 63 N C -3.157 171.741 175.510 -1.020 0.000 1.170 63 N CA -2.271 50.147 53.050 -1.053 0.000 0.807 63 N CB 1.404 39.343 38.487 -0.913 0.000 1.183 63 N HN 0.124 nan 8.380 nan 0.000 0.524 64 P HA 0.183 nan 4.420 nan 0.000 0.268 64 P C -0.881 175.891 177.300 -0.881 0.000 1.204 64 P CA 0.213 62.659 63.100 -1.089 0.000 0.768 64 P CB 0.552 31.446 31.700 -1.344 0.000 0.842 65 R N 2.746 122.719 120.500 -0.878 0.000 2.483 65 R HA 0.349 4.687 4.340 -0.003 0.000 0.303 65 R C -0.680 175.256 176.300 -0.608 0.000 0.987 65 R CA -0.512 55.168 56.100 -0.699 0.000 0.881 65 R CB 0.912 30.657 30.300 -0.925 0.000 1.177 65 R HN 0.388 nan 8.270 nan 0.000 0.451 66 F N 2.415 122.239 119.950 -0.210 0.000 2.669 66 F HA 0.204 4.730 4.527 -0.002 0.000 0.353 66 F C 0.255 176.024 175.800 -0.051 0.000 1.192 66 F CA 0.132 58.076 58.000 -0.094 0.000 1.317 66 F CB 0.177 39.149 39.000 -0.048 0.000 1.652 66 F HN 0.301 nan 8.300 nan 0.000 0.608 67 E N -0.408 119.819 120.200 0.046 0.000 2.356 67 E HA 0.223 4.571 4.350 -0.003 0.000 0.275 67 E C -0.709 176.019 176.600 0.214 0.000 0.904 67 E CA -0.983 55.487 56.400 0.116 0.000 0.757 67 E CB 1.523 31.282 29.700 0.098 0.000 1.232 67 E HN 0.115 nan 8.360 nan 0.000 0.442 68 D N 1.182 121.679 120.400 0.161 0.000 2.751 68 D HA -0.216 4.423 4.640 -0.003 0.000 0.233 68 D C 0.781 177.156 176.300 0.124 0.000 1.149 68 D CA 1.708 55.783 54.000 0.127 0.000 0.682 68 D CB -1.180 39.681 40.800 0.102 0.000 1.068 68 D HN 0.983 nan 8.370 nan 0.000 0.429 69 G N -1.201 107.671 108.800 0.119 0.000 2.195 69 G HA2 0.103 4.061 3.960 -0.003 0.000 0.246 69 G HA3 0.103 4.061 3.960 -0.003 0.000 0.246 69 G C 0.658 175.629 174.900 0.119 0.000 0.984 69 G CA 0.682 45.846 45.100 0.106 0.000 0.633 69 G HN 1.644 nan 8.290 nan 0.000 0.525 70 G N -1.138 107.748 108.800 0.142 0.000 3.338 70 G HA2 0.517 4.476 3.960 -0.003 0.000 0.686 70 G HA3 0.517 4.476 3.960 -0.003 0.000 0.686 70 G C -0.417 174.552 174.900 0.115 0.000 1.053 70 G CA 0.227 45.341 45.100 0.022 0.000 0.852 70 G HN 2.241 nan 8.290 nan 0.000 0.545 71 Y N -1.474 118.718 120.300 -0.181 0.000 2.725 71 Y HA 0.802 5.351 4.550 -0.002 0.000 0.333 71 Y C -0.777 174.995 175.900 -0.214 0.000 1.242 71 Y CA -1.633 56.388 58.100 -0.133 0.000 1.059 71 Y CB 1.100 39.510 38.460 -0.083 0.000 1.306 71 Y HN 0.820 nan 8.280 nan 0.000 0.454 72 V N 2.144 122.021 119.914 -0.061 0.000 2.588 72 V HA 0.566 4.684 4.120 -0.003 0.000 0.304 72 V C -0.790 175.211 176.094 -0.156 0.000 1.042 72 V CA -0.879 61.250 62.300 -0.285 0.000 0.877 72 V CB 1.598 33.325 31.823 -0.161 0.000 0.996 72 V HN 0.720 nan 8.190 nan 0.000 0.425 73 V N 3.300 123.029 119.914 -0.307 0.000 2.472 73 V HA 0.456 4.575 4.120 -0.003 0.000 0.290 73 V C -0.185 175.803 176.094 -0.176 0.000 1.037 73 V CA -0.269 61.947 62.300 -0.140 0.000 0.908 73 V CB 1.617 33.358 31.823 -0.135 0.000 0.985 73 V HN 1.016 nan 8.190 nan 0.000 0.454 74 C N 4.854 124.173 119.300 0.031 0.000 2.408 74 C HA 0.788 5.247 4.460 -0.003 0.000 0.321 74 C C 0.097 175.224 174.990 0.228 0.000 1.245 74 C CA -0.629 58.464 59.018 0.126 0.000 1.523 74 C CB 1.101 29.000 27.740 0.266 0.000 2.178 74 C HN 0.958 nan 8.230 nan 0.000 0.488 75 N N 0.074 118.923 118.700 0.248 0.000 3.179 75 N HA 0.584 5.322 4.740 -0.003 0.000 0.250 75 N C -1.566 174.298 175.510 0.590 0.000 1.507 75 N CA -0.193 53.136 53.050 0.464 0.000 0.883 75 N CB 2.199 40.904 38.487 0.364 0.000 1.435 75 N HN 0.601 nan 8.380 nan 0.000 0.532 76 T N 0.730 115.659 114.554 0.626 0.000 2.886 76 T HA 0.496 4.844 4.350 -0.003 0.000 0.292 76 T C -0.785 174.089 174.700 0.291 0.000 1.012 76 T CA -0.524 61.863 62.100 0.478 0.000 0.982 76 T CB 1.554 70.690 68.868 0.446 0.000 1.018 76 T HN 0.384 nan 8.240 nan 0.000 0.451 77 R N 2.070 122.537 120.500 -0.055 0.000 2.494 77 R HA 0.495 4.834 4.340 -0.003 0.000 0.305 77 R C -1.080 175.087 176.300 -0.222 0.000 0.959 77 R CA -0.565 55.255 56.100 -0.466 0.000 0.864 77 R CB 0.949 30.529 30.300 -1.200 0.000 1.159 77 R HN 0.619 nan 8.270 nan 0.000 0.446 78 Q N 2.969 122.665 119.800 -0.172 0.000 2.292 78 Q HA 0.262 4.601 4.340 -0.003 0.000 0.270 78 Q C -0.753 175.180 176.000 -0.111 0.000 1.024 78 Q CA -0.902 54.845 55.803 -0.092 0.000 0.768 78 Q CB 2.000 30.724 28.738 -0.023 0.000 1.250 78 Q HN 0.714 nan 8.270 nan 0.000 0.447 79 N N 1.394 120.033 118.700 -0.101 0.000 2.725 79 N HA -0.252 4.486 4.740 -0.003 0.000 0.249 79 N C 0.609 176.051 175.510 -0.114 0.000 1.103 79 N CA 1.405 54.403 53.050 -0.087 0.000 0.707 79 N CB -1.148 37.306 38.487 -0.054 0.000 1.043 79 N HN 1.166 nan 8.380 nan 0.000 0.553 80 G N -1.587 107.104 108.800 -0.183 0.000 2.199 80 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.254 80 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.254 80 G C -0.017 174.712 174.900 -0.284 0.000 0.982 80 G CA 0.602 45.568 45.100 -0.224 0.000 0.632 80 G HN 0.827 nan 8.290 nan 0.000 0.529 81 S N -0.117 115.441 115.700 -0.238 0.000 2.442 81 S HA 0.585 5.053 4.470 -0.003 0.000 0.297 81 S C -0.026 174.462 174.600 -0.187 0.000 1.131 81 S CA -0.562 57.544 58.200 -0.156 0.000 1.092 81 S CB 0.349 63.522 63.200 -0.046 0.000 0.998 81 S HN 0.315 nan 8.310 nan 0.000 0.478 82 W N 3.336 124.641 121.300 0.009 0.000 2.238 82 W HA 0.478 5.136 4.660 -0.003 0.000 0.321 82 W C 1.209 177.757 176.519 0.048 0.000 1.293 82 W CA -0.417 56.940 57.345 0.019 0.000 1.204 82 W CB 0.523 29.981 29.460 -0.003 0.000 1.167 82 W HN 0.878 nan 8.180 nan 0.000 0.553 83 G N 3.061 112.084 108.800 0.371 0.000 2.508 83 G HA2 0.409 4.367 3.960 -0.003 0.000 0.278 83 G HA3 0.409 4.367 3.960 -0.003 0.000 0.278 83 G C -2.460 172.581 174.900 0.234 0.000 1.389 83 G CA -1.159 44.094 45.100 0.255 0.000 1.050 83 G HN 0.248 nan 8.290 nan 0.000 0.522 84 P HA 0.194 nan 4.420 nan 0.000 0.276 84 P C -0.253 177.152 177.300 0.175 0.000 1.264 84 P CA -0.049 63.139 63.100 0.146 0.000 0.769 84 P CB 0.788 32.554 31.700 0.109 0.000 0.840 85 E N 2.549 122.836 120.200 0.145 0.000 2.437 85 E HA 0.010 4.358 4.350 -0.003 0.000 0.263 85 E C 0.006 176.698 176.600 0.153 0.000 1.030 85 E CA 0.350 56.839 56.400 0.147 0.000 0.934 85 E CB 0.538 30.282 29.700 0.074 0.000 0.943 85 E HN 0.457 nan 8.360 nan 0.000 0.444 86 E N 2.341 122.661 120.200 0.200 0.000 2.191 86 E HA 0.416 4.764 4.350 -0.003 0.000 0.274 86 E C -0.477 176.196 176.600 0.121 0.000 0.948 86 E CA -0.556 55.945 56.400 0.168 0.000 0.802 86 E CB 1.685 31.531 29.700 0.242 0.000 1.137 86 E HN 0.235 nan 8.360 nan 0.000 0.397 87 R N 1.721 122.268 120.500 0.078 0.000 2.744 87 R HA 0.438 4.777 4.340 -0.003 0.000 0.279 87 R C -0.832 175.495 176.300 0.045 0.000 0.977 87 R CA -0.922 55.224 56.100 0.077 0.000 0.906 87 R CB 2.292 32.622 30.300 0.050 0.000 1.197 87 R HN 0.277 nan 8.270 nan 0.000 0.463 88 K N 0.713 121.150 120.400 0.061 0.000 2.426 88 K HA 0.192 4.511 4.320 -0.003 0.000 0.254 88 K C -0.120 176.565 176.600 0.142 0.000 0.936 88 K CA -0.432 55.877 56.287 0.038 0.000 0.801 88 K CB 1.530 33.963 32.500 -0.112 0.000 1.139 88 K HN 0.670 nan 8.250 nan 0.000 0.424 89 T N 0.651 115.278 114.554 0.121 0.000 3.327 89 T HA 0.095 4.444 4.350 -0.003 0.000 0.241 89 T C -0.089 174.739 174.700 0.214 0.000 0.907 89 T CA -0.363 61.824 62.100 0.145 0.000 0.931 89 T CB -0.624 68.275 68.868 0.051 0.000 1.112 89 T HN 0.575 nan 8.240 nan 0.000 0.589 90 H N 0.931 120.094 119.070 0.155 0.000 2.589 90 H HA 0.564 5.118 4.556 -0.002 0.000 0.351 90 H C -1.237 174.174 175.328 0.139 0.000 1.074 90 H CA -1.250 54.890 56.048 0.154 0.000 1.203 90 H CB 1.744 31.629 29.762 0.204 0.000 1.558 90 H HN 0.247 nan 8.280 nan 0.000 0.522 91 M N 8.261 127.658 119.600 -0.339 0.000 2.080 91 M HA 0.285 4.763 4.480 -0.003 0.000 0.350 91 M C -2.309 173.541 176.300 -0.751 0.000 1.143 91 M CA -2.537 52.475 55.300 -0.480 0.000 1.064 91 M CB 1.061 33.472 32.600 -0.315 0.000 1.429 91 M HN 0.416 nan 8.290 nan 0.000 0.418 92 P HA 0.131 nan 4.420 nan 0.000 0.255 92 P C -0.706 176.138 177.300 -0.761 0.000 1.248 92 P CA 0.468 62.988 63.100 -0.966 0.000 0.807 92 P CB -0.078 30.849 31.700 -1.288 0.000 1.150 93 F N 0.150 119.948 119.950 -0.253 0.000 2.457 93 F HA 0.540 5.066 4.527 -0.003 0.000 0.330 93 F C 0.873 176.807 175.800 0.224 0.000 1.069 93 F CA -0.643 57.364 58.000 0.013 0.000 1.009 93 F CB 0.979 40.036 39.000 0.095 0.000 1.276 93 F HN -0.331 nan 8.300 nan 0.000 0.492 94 Q N 0.627 120.709 119.800 0.469 0.000 2.315 94 Q HA 0.284 4.622 4.340 -0.003 0.000 0.273 94 Q C -1.212 174.851 176.000 0.105 0.000 1.053 94 Q CA -1.173 54.814 55.803 0.305 0.000 0.817 94 Q CB 2.802 31.636 28.738 0.159 0.000 1.326 94 Q HN 0.433 nan 8.270 nan 0.000 0.423 95 K N 0.511 120.795 120.400 -0.194 0.000 2.484 95 K HA 0.088 4.407 4.320 -0.003 0.000 0.280 95 K C 0.893 177.421 176.600 -0.120 0.000 1.013 95 K CA 1.313 57.408 56.287 -0.319 0.000 1.029 95 K CB 0.274 32.513 32.500 -0.435 0.000 0.902 95 K HN 0.984 nan 8.250 nan 0.000 0.481 96 G N 2.097 110.841 108.800 -0.094 0.000 2.179 96 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.260 96 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.260 96 G C 0.053 174.945 174.900 -0.013 0.000 0.977 96 G CA 0.005 45.073 45.100 -0.052 0.000 0.641 96 G HN 0.420 nan 8.290 nan 0.000 0.533 97 M N 1.171 120.790 119.600 0.032 0.000 2.508 97 M HA 0.463 4.941 4.480 -0.003 0.000 0.327 97 M C -2.393 173.968 176.300 0.103 0.000 1.160 97 M CA -2.729 52.608 55.300 0.061 0.000 0.980 97 M CB 1.273 33.926 32.600 0.088 0.000 1.693 97 M HN -0.039 nan 8.290 nan 0.000 0.452 98 P HA 0.444 nan 4.420 nan 0.000 0.274 98 P C -1.323 176.034 177.300 0.095 0.000 1.237 98 P CA -0.070 63.007 63.100 -0.039 0.000 0.793 98 P CB 0.416 32.063 31.700 -0.088 0.000 0.977 99 F N -1.752 118.209 119.950 0.018 0.000 2.631 99 F HA 0.589 5.114 4.527 -0.002 0.000 0.308 99 F C -1.374 174.431 175.800 0.008 0.000 1.097 99 F CA -1.152 56.887 58.000 0.064 0.000 0.952 99 F CB 1.551 40.720 39.000 0.282 0.000 1.307 99 F HN 0.105 nan 8.300 nan 0.000 0.450 100 D N 2.726 123.256 120.400 0.217 0.000 2.425 100 D HA 0.410 5.048 4.640 -0.003 0.000 0.240 100 D C -1.921 174.510 176.300 0.219 0.000 1.080 100 D CA -0.240 53.830 54.000 0.117 0.000 0.836 100 D CB 2.148 42.965 40.800 0.028 0.000 1.125 100 D HN 0.648 nan 8.370 nan 0.000 0.525 101 L N 4.891 126.273 121.223 0.264 0.000 2.313 101 L HA 0.444 4.783 4.340 -0.003 0.000 0.283 101 L C -1.456 175.393 176.870 -0.036 0.000 1.013 101 L CA -0.675 54.226 54.840 0.102 0.000 0.816 101 L CB 1.362 43.566 42.059 0.243 0.000 1.236 101 L HN 0.456 nan 8.230 nan 0.000 0.419 102 C N 5.578 124.761 119.300 -0.194 0.000 2.364 102 C HA 0.648 5.107 4.460 -0.003 0.000 0.324 102 C C -0.819 174.041 174.990 -0.217 0.000 1.234 102 C CA -0.732 58.242 59.018 -0.073 0.000 1.417 102 C CB -0.103 27.641 27.740 0.008 0.000 2.101 102 C HN 0.686 nan 8.230 nan 0.000 0.466 103 F N 5.889 125.914 119.950 0.125 0.000 2.411 103 F HA 0.584 5.109 4.527 -0.003 0.000 0.352 103 F C 0.012 175.902 175.800 0.150 0.000 1.123 103 F CA -0.671 57.423 58.000 0.157 0.000 1.044 103 F CB 1.324 40.438 39.000 0.190 0.000 1.135 103 F HN 0.366 nan 8.300 nan 0.000 0.461 104 L N 5.081 126.465 121.223 0.270 0.000 2.296 104 L HA 0.614 4.953 4.340 -0.003 0.000 0.286 104 L C -0.897 176.019 176.870 0.076 0.000 1.023 104 L CA -0.631 54.296 54.840 0.144 0.000 0.812 104 L CB 1.350 43.450 42.059 0.068 0.000 1.223 104 L HN 0.345 nan 8.230 nan 0.000 0.421 105 V N 6.139 126.017 119.914 -0.060 0.000 2.408 105 V HA 0.373 4.492 4.120 -0.003 0.000 0.267 105 V C 0.272 176.164 176.094 -0.336 0.000 1.047 105 V CA -0.290 61.784 62.300 -0.377 0.000 0.937 105 V CB 0.618 32.145 31.823 -0.494 0.000 0.999 105 V HN 0.851 nan 8.190 nan 0.000 0.472 106 Q N 2.259 121.864 119.800 -0.326 0.000 2.486 106 Q HA 0.367 4.706 4.340 -0.003 0.000 0.274 106 Q C 1.267 177.212 176.000 -0.093 0.000 1.076 106 Q CA -0.205 55.492 55.803 -0.177 0.000 0.872 106 Q CB 1.734 30.409 28.738 -0.105 0.000 1.383 106 Q HN 0.772 nan 8.270 nan 0.000 0.478 107 S N -0.589 115.127 115.700 0.027 0.000 2.382 107 S HA -0.178 4.290 4.470 -0.003 0.000 0.228 107 S C 1.696 176.489 174.600 0.322 0.000 1.027 107 S CA 1.738 60.042 58.200 0.174 0.000 0.991 107 S CB -0.260 63.017 63.200 0.129 0.000 0.823 107 S HN 0.643 nan 8.310 nan 0.000 0.469 108 S N 1.059 116.899 115.700 0.232 0.000 2.526 108 S HA 0.254 4.722 4.470 -0.003 0.000 0.220 108 S C -0.106 174.556 174.600 0.104 0.000 1.017 108 S CA 0.058 58.432 58.200 0.290 0.000 0.930 108 S CB -0.060 63.283 63.200 0.239 0.000 0.856 108 S HN 0.720 nan 8.310 nan 0.000 0.497 109 D N -0.259 119.965 120.400 -0.293 0.000 2.643 109 D HA 0.421 5.059 4.640 -0.003 0.000 0.283 109 D C -1.318 174.545 176.300 -0.730 0.000 1.242 109 D CA -0.820 52.771 54.000 -0.682 0.000 0.863 109 D CB -0.078 40.409 40.800 -0.521 0.000 1.382 109 D HN 0.085 nan 8.370 nan 0.000 0.444 110 F N 0.066 119.723 119.950 -0.488 0.000 2.399 110 F HA 0.408 4.933 4.527 -0.002 0.000 0.334 110 F C 1.067 176.788 175.800 -0.131 0.000 1.097 110 F CA -0.443 57.444 58.000 -0.189 0.000 1.076 110 F CB 1.499 40.455 39.000 -0.073 0.000 1.162 110 F HN -0.154 nan 8.300 nan 0.000 0.495 111 K N 2.387 122.864 120.400 0.129 0.000 2.159 111 K HA 0.634 4.953 4.320 -0.003 0.000 0.266 111 K C -1.255 175.406 176.600 0.102 0.000 0.975 111 K CA -0.791 55.536 56.287 0.067 0.000 0.865 111 K CB 2.259 34.766 32.500 0.013 0.000 1.087 111 K HN 0.311 nan 8.250 nan 0.000 0.446 112 V N 4.592 124.532 119.914 0.044 0.000 2.409 112 V HA 0.382 4.500 4.120 -0.003 0.000 0.291 112 V C -0.316 175.739 176.094 -0.064 0.000 1.020 112 V CA -0.726 61.500 62.300 -0.123 0.000 0.848 112 V CB 1.356 33.082 31.823 -0.163 0.000 0.990 112 V HN 0.736 nan 8.190 nan 0.000 0.430 113 M N 4.731 124.248 119.600 -0.139 0.000 2.336 113 M HA 0.636 5.115 4.480 -0.003 0.000 0.342 113 M C -1.061 175.171 176.300 -0.114 0.000 1.128 113 M CA -0.766 54.498 55.300 -0.061 0.000 1.016 113 M CB 2.255 34.834 32.600 -0.036 0.000 1.665 113 M HN 0.348 nan 8.290 nan 0.000 0.445 114 V N 2.915 122.772 119.914 -0.095 0.000 2.444 114 V HA 0.280 4.398 4.120 -0.003 0.000 0.294 114 V C -0.042 175.978 176.094 -0.124 0.000 1.022 114 V CA -0.739 61.448 62.300 -0.188 0.000 0.850 114 V CB 1.215 32.730 31.823 -0.514 0.000 0.992 114 V HN 1.065 nan 8.190 nan 0.000 0.426 115 N N 3.988 122.657 118.700 -0.052 0.000 2.727 115 N HA -0.235 4.504 4.740 -0.003 0.000 0.249 115 N C 1.129 176.630 175.510 -0.015 0.000 1.048 115 N CA 0.628 53.667 53.050 -0.019 0.000 0.714 115 N CB -0.806 37.661 38.487 -0.034 0.000 0.959 115 N HN 1.408 nan 8.380 nan 0.000 0.544 116 G N -1.155 107.640 108.800 -0.009 0.000 2.205 116 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.261 116 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.261 116 G C 0.152 175.054 174.900 0.003 0.000 0.980 116 G CA 0.550 45.650 45.100 0.001 0.000 0.632 116 G HN 0.504 nan 8.290 nan 0.000 0.533 117 I N 1.038 121.608 120.570 -0.000 0.000 2.377 117 I HA 0.464 4.632 4.170 -0.003 0.000 0.293 117 I C 0.607 176.752 176.117 0.047 0.000 0.987 117 I CA -1.207 60.105 61.300 0.020 0.000 1.185 117 I CB 1.616 39.632 38.000 0.025 0.000 1.341 117 I HN 0.094 nan 8.210 nan 0.000 0.455 118 L N 6.244 127.498 121.223 0.051 0.000 2.559 118 L HA -0.041 4.297 4.340 -0.003 0.000 0.274 118 L C -0.024 176.935 176.870 0.148 0.000 1.205 118 L CA 1.030 55.911 54.840 0.068 0.000 0.907 118 L CB 0.089 42.167 42.059 0.032 0.000 1.153 118 L HN 0.584 nan 8.230 nan 0.000 0.490 119 F N 6.174 126.119 119.950 -0.007 0.000 2.539 119 F HA 0.400 4.926 4.527 -0.002 0.000 0.277 119 F C 0.259 176.101 175.800 0.070 0.000 0.925 119 F CA 0.905 58.925 58.000 0.034 0.000 1.193 119 F CB 0.232 39.245 39.000 0.022 0.000 1.128 119 F HN 0.317 nan 8.300 nan 0.000 0.740 120 V N 0.120 119.958 119.914 -0.126 0.000 3.160 120 V HA 0.548 4.666 4.120 -0.003 0.000 0.310 120 V C -1.483 174.590 176.094 -0.035 0.000 1.181 120 V CA -0.769 61.418 62.300 -0.189 0.000 1.047 120 V CB 1.340 33.034 31.823 -0.215 0.000 1.068 120 V HN 0.456 nan 8.190 nan 0.000 0.441 121 Q N 1.328 121.084 119.800 -0.075 0.000 2.399 121 Q HA 0.587 4.925 4.340 -0.003 0.000 0.276 121 Q C -2.165 173.771 176.000 -0.106 0.000 1.098 121 Q CA -0.739 54.992 55.803 -0.121 0.000 0.827 121 Q CB 2.714 31.291 28.738 -0.269 0.000 1.386 121 Q HN 1.038 nan 8.270 nan 0.000 0.443 122 Y N 1.296 121.386 120.300 -0.349 0.000 2.332 122 Y HA 0.445 4.993 4.550 -0.002 0.000 0.325 122 Y C -1.638 174.037 175.900 -0.374 0.000 1.054 122 Y CA -1.232 56.633 58.100 -0.390 0.000 1.119 122 Y CB 1.097 39.118 38.460 -0.732 0.000 1.168 122 Y HN 0.592 nan 8.280 nan 0.000 0.439 123 F N 5.155 124.795 119.950 -0.516 0.000 2.529 123 F HA 0.132 4.657 4.527 -0.002 0.000 0.365 123 F C 0.943 176.499 175.800 -0.406 0.000 1.102 123 F CA 0.131 57.880 58.000 -0.417 0.000 1.271 123 F CB 0.298 39.123 39.000 -0.292 0.000 1.120 123 F HN 0.426 nan 8.300 nan 0.000 0.579 124 H N 4.608 123.778 119.070 0.166 0.000 2.964 124 H HA 0.123 4.678 4.556 -0.003 0.000 0.328 124 H C 0.909 176.314 175.328 0.129 0.000 1.030 124 H CA 0.481 56.648 56.048 0.198 0.000 1.445 124 H CB 0.713 30.610 29.762 0.225 0.000 1.449 124 H HN 0.636 nan 8.280 nan 0.000 0.581 125 R N 1.816 122.485 120.500 0.281 0.000 2.250 125 R HA 0.132 4.470 4.340 -0.003 0.000 0.194 125 R C 0.442 176.843 176.300 0.170 0.000 0.927 125 R CA 0.302 56.510 56.100 0.179 0.000 1.052 125 R CB 0.793 31.202 30.300 0.182 0.000 1.055 125 R HN 0.404 nan 8.270 nan 0.000 0.537 126 V N -1.361 118.682 119.914 0.214 0.000 3.102 126 V HA 0.573 4.692 4.120 -0.003 0.000 0.312 126 V C -2.835 173.311 176.094 0.085 0.000 1.135 126 V CA -3.105 59.271 62.300 0.127 0.000 1.022 126 V CB 1.942 33.834 31.823 0.115 0.000 1.056 126 V HN -0.156 nan 8.190 nan 0.000 0.436 127 P HA 0.231 nan 4.420 nan 0.000 0.266 127 P C 0.356 177.513 177.300 -0.238 0.000 1.215 127 P CA -0.088 62.901 63.100 -0.185 0.000 0.763 127 P CB 0.046 31.620 31.700 -0.209 0.000 0.806 128 F N 2.533 122.373 119.950 -0.184 0.000 2.293 128 F HA -0.175 4.351 4.527 -0.003 0.000 0.300 128 F C 2.066 177.821 175.800 -0.075 0.000 1.086 128 F CA 1.033 58.945 58.000 -0.147 0.000 1.375 128 F CB -1.536 37.232 39.000 -0.388 0.000 1.045 128 F HN 0.466 nan 8.300 nan 0.000 0.516 129 H N 0.932 119.792 119.070 -0.351 0.000 2.521 129 H HA 0.089 4.643 4.556 -0.003 0.000 0.286 129 H C 1.268 176.580 175.328 -0.027 0.000 1.034 129 H CA 1.065 57.042 56.048 -0.117 0.000 1.278 129 H CB -0.546 29.063 29.762 -0.254 0.000 1.386 129 H HN 0.385 nan 8.280 nan 0.000 0.567 130 R N 0.954 121.120 120.500 -0.556 0.000 2.310 130 R HA 0.176 4.515 4.340 -0.003 0.000 0.202 130 R C 0.058 176.304 176.300 -0.091 0.000 0.933 130 R CA -0.045 55.856 56.100 -0.331 0.000 1.054 130 R CB 0.636 30.712 30.300 -0.373 0.000 0.985 130 R HN 0.048 nan 8.270 nan 0.000 0.489 131 V N 3.206 123.133 119.914 0.021 0.000 2.432 131 V HA 0.000 4.119 4.120 -0.003 0.000 0.271 131 V C 0.388 176.542 176.094 0.100 0.000 1.046 131 V CA 0.160 62.531 62.300 0.118 0.000 0.945 131 V CB 1.294 33.289 31.823 0.288 0.000 0.992 131 V HN 0.305 nan 8.190 nan 0.000 0.471 132 D N 1.564 121.984 120.400 0.033 0.000 2.527 132 D HA 0.121 4.759 4.640 -0.003 0.000 0.224 132 D C 0.207 176.482 176.300 -0.042 0.000 1.217 132 D CA -0.074 53.922 54.000 -0.007 0.000 0.819 132 D CB 0.758 41.520 40.800 -0.064 0.000 1.061 132 D HN 0.453 nan 8.370 nan 0.000 0.515 133 T N 0.886 115.429 114.554 -0.019 0.000 2.952 133 T HA 0.473 4.821 4.350 -0.003 0.000 0.305 133 T C -0.947 173.747 174.700 -0.011 0.000 1.064 133 T CA -0.649 61.406 62.100 -0.075 0.000 1.008 133 T CB 2.233 70.949 68.868 -0.252 0.000 1.078 133 T HN 0.156 nan 8.240 nan 0.000 0.459 134 I N 2.102 122.665 120.570 -0.012 0.000 2.404 134 I HA 0.668 4.836 4.170 -0.003 0.000 0.293 134 I C -0.804 175.226 176.117 -0.144 0.000 0.992 134 I CA -0.230 60.970 61.300 -0.167 0.000 1.149 134 I CB 1.123 39.056 38.000 -0.113 0.000 1.315 134 I HN 0.554 nan 8.210 nan 0.000 0.446 135 S N 5.846 121.432 115.700 -0.190 0.000 2.521 135 S HA 0.674 5.143 4.470 -0.003 0.000 0.295 135 S C -0.961 173.604 174.600 -0.059 0.000 1.098 135 S CA -0.591 57.554 58.200 -0.092 0.000 0.999 135 S CB 2.144 65.312 63.200 -0.053 0.000 1.034 135 S HN 0.413 nan 8.310 nan 0.000 0.483 136 V N 3.608 123.546 119.914 0.039 0.000 2.588 136 V HA 0.661 4.780 4.120 -0.003 0.000 0.304 136 V C -0.732 175.417 176.094 0.091 0.000 1.042 136 V CA -0.850 61.494 62.300 0.074 0.000 0.877 136 V CB 1.647 33.539 31.823 0.115 0.000 0.996 136 V HN 1.042 nan 8.190 nan 0.000 0.425 137 N N 2.585 121.342 118.700 0.096 0.000 2.732 137 N HA 0.904 5.643 4.740 -0.003 0.000 0.259 137 N C -0.086 175.489 175.510 0.108 0.000 1.402 137 N CA 0.101 53.203 53.050 0.087 0.000 0.829 137 N CB 1.940 40.469 38.487 0.071 0.000 1.495 137 N HN 1.186 nan 8.380 nan 0.000 0.511 138 G N -0.546 108.303 108.800 0.081 0.000 2.484 138 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.225 138 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.225 138 G C -0.755 174.186 174.900 0.068 0.000 1.250 138 G CA -0.160 44.992 45.100 0.086 0.000 0.926 138 G HN 0.951 nan 8.290 nan 0.000 0.581 139 S N 0.278 116.032 115.700 0.090 0.000 3.697 139 S HA 0.507 4.975 4.470 -0.003 0.000 0.207 139 S C -0.016 174.543 174.600 -0.068 0.000 1.459 139 S CA 0.549 58.762 58.200 0.022 0.000 1.122 139 S CB 0.105 63.327 63.200 0.037 0.000 1.311 139 S HN 1.459 nan 8.310 nan 0.000 0.487 140 V N 2.253 122.105 119.914 -0.103 0.000 3.049 140 V HA 0.558 4.676 4.120 -0.003 0.000 0.309 140 V C -1.465 174.564 176.094 -0.108 0.000 1.148 140 V CA -0.914 61.270 62.300 -0.192 0.000 0.990 140 V CB 2.372 33.946 31.823 -0.414 0.000 1.039 140 V HN 0.624 nan 8.190 nan 0.000 0.430 141 Q N 4.794 124.524 119.800 -0.116 0.000 2.351 141 Q HA 0.796 5.135 4.340 -0.003 0.000 0.273 141 Q C -1.810 174.098 176.000 -0.153 0.000 1.077 141 Q CA -0.944 54.794 55.803 -0.108 0.000 0.843 141 Q CB 2.828 31.508 28.738 -0.096 0.000 1.367 141 Q HN 0.665 nan 8.270 nan 0.000 0.449 142 L N 1.325 122.460 121.223 -0.147 0.000 2.346 142 L HA 0.368 4.706 4.340 -0.003 0.000 0.276 142 L C 0.338 177.102 176.870 -0.177 0.000 1.006 142 L CA -0.509 54.216 54.840 -0.191 0.000 0.817 142 L CB 2.225 44.184 42.059 -0.166 0.000 1.272 142 L HN 0.849 nan 8.230 nan 0.000 0.421 143 S N 1.058 116.628 115.700 -0.216 0.000 2.412 143 S HA 0.126 4.594 4.470 -0.003 0.000 0.223 143 S C -0.546 174.063 174.600 0.014 0.000 1.048 143 S CA 0.610 58.746 58.200 -0.105 0.000 0.954 143 S CB 0.286 63.429 63.200 -0.096 0.000 0.840 143 S HN 0.611 nan 8.310 nan 0.000 0.503 144 Y N -1.153 119.070 120.300 -0.129 0.000 2.656 144 Y HA 0.711 5.260 4.550 -0.003 0.000 0.334 144 Y C -1.795 174.057 175.900 -0.080 0.000 1.179 144 Y CA -1.624 56.419 58.100 -0.095 0.000 1.050 144 Y CB 0.598 39.014 38.460 -0.074 0.000 1.308 144 Y HN -0.099 nan 8.280 nan 0.000 0.456 145 I N 3.177 123.843 120.570 0.160 0.000 2.436 145 I HA 0.639 4.808 4.170 -0.003 0.000 0.289 145 I C -0.690 175.428 176.117 0.002 0.000 1.010 145 I CA -0.718 60.614 61.300 0.054 0.000 1.098 145 I CB 2.223 40.290 38.000 0.113 0.000 1.266 145 I HN 0.821 nan 8.210 nan 0.000 0.434 146 S N 5.059 120.661 115.700 -0.163 0.000 2.599 146 S HA 0.802 5.271 4.470 -0.003 0.000 0.287 146 S C -1.085 173.194 174.600 -0.535 0.000 1.105 146 S CA -0.690 57.369 58.200 -0.234 0.000 0.899 146 S CB 1.864 65.109 63.200 0.076 0.000 1.100 146 S HN 0.319 nan 8.310 nan 0.000 0.482 147 F N 1.217 121.264 119.950 0.162 0.000 2.539 147 F HA 0.625 5.151 4.527 -0.003 0.000 0.318 147 F C 0.172 176.036 175.800 0.108 0.000 1.135 147 F CA -0.504 57.590 58.000 0.157 0.000 0.915 147 F CB 2.144 41.232 39.000 0.147 0.000 1.176 147 F HN 0.876 nan 8.300 nan 0.000 0.440 148 Q N 0.000 119.955 119.800 0.258 0.000 2.315 148 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 148 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 148 Q CB 0.000 28.807 28.738 0.116 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481