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 2raa_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKYFEIRWHG RAGQGAKSAS QXLAEAALEA GKYVQAFPEY GAXRTGAPXR DATA SEQUENCE AFNRIGDEXX XXXXAVENPD VVVVIDETLL SPAIVEGLSE DGILLVNTVK DATA SEQUENCE DFEFVRKKTG FNGKICVVDA TDIALQEIKR GIPNTPXLGA LVRVTGIVPL DATA SEQUENCE EAIEKRIEKX FXXXFPQEVI DANKRALRRG YEEVKCSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.490 176.600 -0.184 0.000 0.988 5 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 5 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 6 K N 0.465 120.716 120.400 -0.247 0.000 2.366 6 K HA 0.356 4.675 4.320 -0.000 0.000 0.198 6 K C 0.778 177.377 176.600 -0.002 0.000 1.044 6 K CA 1.399 57.620 56.287 -0.111 0.000 0.973 6 K CB -0.618 31.840 32.500 -0.069 0.000 0.767 6 K HN 1.159 nan 8.250 nan 0.000 0.475 7 Y N -3.559 116.773 120.300 0.053 0.000 2.492 7 Y HA 0.676 5.226 4.550 -0.000 0.000 0.346 7 Y C -0.791 175.188 175.900 0.131 0.000 0.997 7 Y CA -3.436 54.724 58.100 0.099 0.000 1.025 7 Y CB 0.624 39.133 38.460 0.082 0.000 1.263 7 Y HN -0.047 nan 8.280 nan 0.000 0.454 8 F N 2.999 123.091 119.950 0.237 0.000 2.410 8 F HA 0.497 5.023 4.527 -0.000 0.000 0.348 8 F C -0.120 175.820 175.800 0.233 0.000 1.106 8 F CA -0.134 57.964 58.000 0.163 0.000 1.163 8 F CB 0.898 39.960 39.000 0.104 0.000 1.129 8 F HN 0.793 nan 8.300 nan 0.000 0.516 9 E N 6.439 126.460 120.200 -0.300 0.000 2.222 9 E HA 0.557 4.906 4.350 -0.000 0.000 0.267 9 E C -1.564 174.900 176.600 -0.227 0.000 0.884 9 E CA -0.735 55.617 56.400 -0.081 0.000 0.764 9 E CB 1.540 31.289 29.700 0.081 0.000 1.169 9 E HN 0.684 nan 8.360 nan 0.000 0.413 10 I N 3.437 123.978 120.570 -0.049 0.000 2.533 10 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 10 I C -0.444 175.614 176.117 -0.098 0.000 1.056 10 I CA -0.718 60.513 61.300 -0.114 0.000 1.057 10 I CB 2.094 40.056 38.000 -0.063 0.000 1.240 10 I HN 0.346 nan 8.210 nan 0.000 0.423 11 R N 5.114 125.490 120.500 -0.207 0.000 2.480 11 R HA 0.507 4.846 4.340 -0.000 0.000 0.306 11 R C -2.048 174.039 176.300 -0.354 0.000 0.958 11 R CA -0.487 55.463 56.100 -0.249 0.000 0.861 11 R CB 1.283 31.511 30.300 -0.120 0.000 1.171 11 R HN 0.514 nan 8.270 nan 0.000 0.445 12 W N 2.936 123.903 121.300 -0.553 0.000 2.570 12 W HA 0.415 5.075 4.660 -0.000 0.000 0.337 12 W C 0.008 176.162 176.519 -0.608 0.000 1.067 12 W CA -0.304 56.803 57.345 -0.396 0.000 1.229 12 W CB 1.277 30.530 29.460 -0.346 0.000 1.355 12 W HN 0.339 nan 8.180 nan 0.000 0.555 13 H N 1.246 120.333 119.070 0.029 0.000 2.744 13 H HA 0.640 5.196 4.556 -0.000 0.000 0.339 13 H C 0.068 175.408 175.328 0.021 0.000 1.004 13 H CA -0.596 55.437 56.048 -0.026 0.000 1.257 13 H CB 1.688 31.417 29.762 -0.055 0.000 1.552 13 H HN 0.678 nan 8.280 nan 0.000 0.522 14 G N 1.825 110.673 108.800 0.081 0.000 2.663 14 G HA2 0.454 4.414 3.960 -0.000 0.000 0.299 14 G HA3 0.454 4.414 3.960 -0.000 0.000 0.299 14 G C -1.165 173.759 174.900 0.041 0.000 1.372 14 G CA -0.944 44.196 45.100 0.067 0.000 0.781 14 G HN 0.387 nan 8.290 nan 0.000 0.491 15 R N -0.318 120.210 120.500 0.048 0.000 2.604 15 R HA 0.641 4.981 4.340 -0.000 0.000 0.287 15 R C 0.208 176.549 176.300 0.068 0.000 0.970 15 R CA -0.500 55.634 56.100 0.057 0.000 0.946 15 R CB 1.989 32.322 30.300 0.055 0.000 1.127 15 R HN 0.748 nan 8.270 nan 0.000 0.473 16 A N 1.319 124.204 122.820 0.109 0.000 2.572 16 A HA 0.270 4.590 4.320 -0.000 0.000 0.256 16 A C 1.245 178.876 177.584 0.077 0.000 1.041 16 A CA 1.365 53.487 52.037 0.141 0.000 0.790 16 A CB -0.854 18.232 19.000 0.145 0.000 0.947 16 A HN 1.005 nan 8.150 nan 0.000 0.518 17 G N 1.662 110.501 108.800 0.066 0.000 2.284 17 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.201 17 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.201 17 G C 0.704 175.622 174.900 0.029 0.000 0.998 17 G CA 0.441 45.564 45.100 0.038 0.000 0.651 17 G HN 0.711 nan 8.290 nan 0.000 0.489 18 Q N -0.017 119.800 119.800 0.030 0.000 2.425 18 Q HA 0.409 4.749 4.340 -0.000 0.000 0.204 18 Q C 1.800 177.803 176.000 0.005 0.000 0.933 18 Q CA 0.750 56.568 55.803 0.025 0.000 0.939 18 Q CB 0.445 29.206 28.738 0.038 0.000 1.044 18 Q HN 1.506 nan 8.270 nan 0.000 0.513 19 G N 0.290 109.078 108.800 -0.020 0.000 2.132 19 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.228 19 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.228 19 G C 0.750 175.546 174.900 -0.173 0.000 1.000 19 G CA 0.205 45.263 45.100 -0.070 0.000 0.693 19 G HN 0.414 nan 8.290 nan 0.000 0.515 20 A N 0.135 122.839 122.820 -0.193 0.000 1.933 20 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 20 A C 2.142 179.369 177.584 -0.596 0.000 1.175 20 A CA 2.443 54.238 52.037 -0.404 0.000 0.628 20 A CB -0.326 18.536 19.000 -0.230 0.000 0.814 20 A HN 0.691 nan 8.150 nan 0.000 0.444 21 K N 0.374 120.565 120.400 -0.350 0.000 2.025 21 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 21 K C 2.256 178.684 176.600 -0.287 0.000 1.049 21 K CA 1.879 57.987 56.287 -0.299 0.000 0.933 21 K CB -0.246 32.195 32.500 -0.099 0.000 0.714 21 K HN 0.578 nan 8.250 nan 0.000 0.438 22 S N 0.589 116.156 115.700 -0.220 0.000 2.382 22 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 22 S C 2.241 176.695 174.600 -0.243 0.000 1.027 22 S CA 0.925 59.015 58.200 -0.183 0.000 0.991 22 S CB -0.417 62.707 63.200 -0.126 0.000 0.823 22 S HN 0.427 nan 8.310 nan 0.000 0.469 23 A N 1.739 124.336 122.820 -0.373 0.000 1.898 23 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 23 A C 2.429 179.720 177.584 -0.488 0.000 1.181 23 A CA 1.810 53.601 52.037 -0.410 0.000 0.620 23 A CB -1.407 17.265 19.000 -0.545 0.000 0.819 23 A HN 0.559 nan 8.150 nan 0.000 0.442 24 S N -0.776 114.419 115.700 -0.843 0.000 2.359 24 S HA -0.154 4.315 4.470 -0.000 0.000 0.223 24 S C 1.439 175.910 174.600 -0.215 0.000 1.039 24 S CA 1.054 58.903 58.200 -0.585 0.000 1.042 24 S CB -0.472 62.269 63.200 -0.765 0.000 0.915 24 S HN 0.595 nan 8.310 nan 0.000 0.439 28 A N 0.469 123.331 122.820 0.069 0.000 1.873 28 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 28 A C 1.920 179.531 177.584 0.045 0.000 1.193 28 A CA 2.373 54.449 52.037 0.065 0.000 0.629 28 A CB -0.787 18.244 19.000 0.053 0.000 0.826 28 A HN 0.652 nan 8.150 nan 0.000 0.447 29 E N -0.564 119.652 120.200 0.026 0.000 2.130 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 29 E C 2.285 178.897 176.600 0.021 0.000 0.998 29 E CA 1.074 57.484 56.400 0.016 0.000 0.806 29 E CB -0.295 29.406 29.700 0.002 0.000 0.738 29 E HN 0.647 nan 8.360 nan 0.000 0.459 30 A N 1.141 123.979 122.820 0.030 0.000 1.877 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 30 A C 2.358 179.962 177.584 0.033 0.000 1.186 30 A CA 1.725 53.781 52.037 0.031 0.000 0.620 30 A CB -0.648 18.377 19.000 0.042 0.000 0.822 30 A HN 0.314 nan 8.150 nan 0.000 0.443 31 A N -0.873 121.975 122.820 0.046 0.000 1.969 31 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 31 A C 2.080 179.683 177.584 0.032 0.000 1.169 31 A CA 1.552 53.619 52.037 0.049 0.000 0.635 31 A CB -0.511 18.535 19.000 0.076 0.000 0.810 31 A HN 0.573 nan 8.150 nan 0.000 0.445 32 L N 0.320 121.558 121.223 0.025 0.000 2.017 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 32 L C 2.111 178.976 176.870 -0.009 0.000 1.073 32 L CA 2.403 57.245 54.840 0.002 0.000 0.745 32 L CB -0.642 41.419 42.059 0.004 0.000 0.894 32 L HN 0.517 nan 8.230 nan 0.000 0.432 33 E N -0.702 119.498 120.200 -0.000 0.000 2.268 33 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 33 E C 1.935 178.534 176.600 -0.003 0.000 0.995 33 E CA 0.809 57.208 56.400 -0.003 0.000 0.836 33 E CB -0.238 29.463 29.700 0.002 0.000 0.763 33 E HN 0.616 nan 8.360 nan 0.000 0.491 34 A N 0.341 123.162 122.820 0.003 0.000 2.238 34 A HA 0.230 4.550 4.320 -0.000 0.000 0.208 34 A C 1.690 179.272 177.584 -0.002 0.000 1.177 34 A CA 0.771 52.811 52.037 0.005 0.000 0.804 34 A CB -0.257 18.752 19.000 0.015 0.000 0.823 34 A HN 0.315 nan 8.150 nan 0.000 0.482 35 G N -0.781 108.008 108.800 -0.019 0.000 2.132 35 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.228 35 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.228 35 G C -0.023 174.844 174.900 -0.055 0.000 1.000 35 G CA 0.221 45.294 45.100 -0.046 0.000 0.693 35 G HN 0.383 nan 8.290 nan 0.000 0.515 36 K N -0.271 120.118 120.400 -0.018 0.000 2.098 36 K HA 0.481 4.801 4.320 -0.000 0.000 0.261 36 K C -0.061 176.546 176.600 0.012 0.000 0.987 36 K CA -0.835 55.479 56.287 0.044 0.000 0.916 36 K CB 0.868 33.425 32.500 0.094 0.000 1.039 36 K HN 0.176 nan 8.250 nan 0.000 0.455 37 Y N 0.720 121.058 120.300 0.062 0.000 2.465 37 Y HA 0.136 4.686 4.550 -0.000 0.000 0.331 37 Y C 0.740 176.683 175.900 0.071 0.000 1.102 37 Y CA -0.140 57.998 58.100 0.063 0.000 1.358 37 Y CB 0.658 39.163 38.460 0.075 0.000 1.213 37 Y HN 0.206 nan 8.280 nan 0.000 0.525 38 V N 1.549 121.582 119.914 0.198 0.000 3.049 38 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 38 V C -1.120 175.046 176.094 0.120 0.000 1.148 38 V CA -0.951 61.437 62.300 0.146 0.000 0.990 38 V CB 2.034 33.922 31.823 0.108 0.000 1.039 38 V HN 0.742 nan 8.190 nan 0.000 0.430 39 Q N 1.548 121.413 119.800 0.109 0.000 2.379 39 Q HA 0.854 5.194 4.340 -0.000 0.000 0.278 39 Q C -1.386 174.702 176.000 0.148 0.000 1.068 39 Q CA -0.456 55.427 55.803 0.133 0.000 0.816 39 Q CB 2.483 31.294 28.738 0.121 0.000 1.387 39 Q HN 1.829 nan 8.270 nan 0.000 0.413 40 A N 2.766 125.710 122.820 0.207 0.000 2.512 40 A HA 0.681 5.001 4.320 -0.000 0.000 0.294 40 A C -1.782 175.932 177.584 0.216 0.000 1.054 40 A CA -0.494 51.604 52.037 0.102 0.000 0.756 40 A CB 0.516 19.540 19.000 0.041 0.000 1.293 40 A HN 0.673 nan 8.150 nan 0.000 0.395 41 F N 0.721 120.722 119.950 0.086 0.000 2.711 41 F HA 0.979 5.506 4.527 -0.000 0.000 0.313 41 F C -3.213 172.657 175.800 0.117 0.000 1.141 41 F CA -2.573 55.469 58.000 0.072 0.000 0.941 41 F CB 1.060 40.090 39.000 0.050 0.000 1.349 41 F HN 0.330 nan 8.300 nan 0.000 0.464 42 P HA 0.493 nan 4.420 nan 0.000 0.288 42 P C -1.802 175.618 177.300 0.200 0.000 1.297 42 P CA -0.535 62.565 63.100 0.000 0.000 0.864 42 P CB 2.001 33.597 31.700 -0.173 0.000 1.237 43 E N -0.101 120.096 120.200 -0.005 0.000 2.343 43 E HA 0.309 4.659 4.350 -0.000 0.000 0.260 43 E C -1.093 175.446 176.600 -0.103 0.000 0.908 43 E CA -0.295 56.168 56.400 0.104 0.000 0.814 43 E CB 0.896 30.780 29.700 0.307 0.000 1.302 43 E HN 0.381 nan 8.360 nan 0.000 0.408 44 Y N 0.029 120.384 120.300 0.092 0.000 2.565 44 Y HA 0.678 5.228 4.550 -0.000 0.000 0.325 44 Y C 1.321 177.255 175.900 0.056 0.000 1.221 44 Y CA -0.656 57.478 58.100 0.057 0.000 1.316 44 Y CB 1.657 40.140 38.460 0.038 0.000 1.404 44 Y HN 0.555 nan 8.280 nan 0.000 0.527 45 G N -0.286 108.657 108.800 0.239 0.000 4.775 45 G HA2 0.554 4.514 3.960 -0.000 0.000 0.222 45 G HA3 0.554 4.514 3.960 -0.000 0.000 0.222 45 G C -1.148 173.820 174.900 0.115 0.000 0.974 45 G CA 0.179 45.363 45.100 0.140 0.000 0.614 45 G HN 0.785 nan 8.290 nan 0.000 0.427 49 T N -0.203 114.359 114.554 0.014 0.000 2.794 49 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 49 T C 1.401 176.120 174.700 0.031 0.000 0.949 49 T CA 2.054 64.166 62.100 0.020 0.000 1.101 49 T CB 0.162 69.036 68.868 0.010 0.000 0.905 49 T HN 2.387 nan 8.240 nan 0.000 0.516 50 G N 3.153 111.980 108.800 0.045 0.000 2.176 50 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.232 50 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.232 50 G C 0.337 175.270 174.900 0.055 0.000 0.986 50 G CA -0.023 45.105 45.100 0.047 0.000 0.643 50 G HN 1.306 nan 8.290 nan 0.000 0.522 51 A N 1.253 124.113 122.820 0.067 0.000 2.488 51 A HA 0.649 4.969 4.320 -0.000 0.000 0.249 51 A C -0.876 176.761 177.584 0.088 0.000 1.083 51 A CA -0.223 51.861 52.037 0.077 0.000 0.768 51 A CB 0.167 19.220 19.000 0.088 0.000 1.017 51 A HN 0.233 nan 8.150 nan 0.000 0.496 55 A N 1.244 123.576 122.820 -0.812 0.000 2.485 55 A HA 0.963 5.283 4.320 -0.000 0.000 0.292 55 A C -1.608 175.398 177.584 -0.964 0.000 1.147 55 A CA -0.663 50.943 52.037 -0.719 0.000 0.750 55 A CB 1.407 20.034 19.000 -0.622 0.000 1.331 55 A HN 0.439 nan 8.150 nan 0.000 0.419 56 F N -0.359 119.354 119.950 -0.395 0.000 2.608 56 F HA 0.496 5.023 4.527 -0.000 0.000 0.309 56 F C -0.306 175.353 175.800 -0.234 0.000 1.103 56 F CA -0.478 57.321 58.000 -0.336 0.000 0.954 56 F CB 2.557 41.084 39.000 -0.788 0.000 1.267 56 F HN 0.591 nan 8.300 nan 0.000 0.444 57 N N 1.121 119.908 118.700 0.146 0.000 2.258 57 N HA 0.644 5.384 4.740 -0.000 0.000 0.299 57 N C -1.538 174.045 175.510 0.122 0.000 1.047 57 N CA -1.104 52.029 53.050 0.140 0.000 0.814 57 N CB 2.168 40.797 38.487 0.236 0.000 1.413 57 N HN 0.443 nan 8.380 nan 0.000 0.478 58 R N 1.761 122.312 120.500 0.085 0.000 2.480 58 R HA 0.583 4.923 4.340 -0.000 0.000 0.306 58 R C -0.988 175.401 176.300 0.148 0.000 0.958 58 R CA -0.617 55.517 56.100 0.056 0.000 0.861 58 R CB 1.663 31.803 30.300 -0.267 0.000 1.171 58 R HN 0.481 nan 8.270 nan 0.000 0.445 59 I N 1.443 122.170 120.570 0.261 0.000 2.478 59 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 59 I C 0.607 176.903 176.117 0.299 0.000 1.042 59 I CA -0.711 60.742 61.300 0.255 0.000 1.067 59 I CB 2.230 40.375 38.000 0.241 0.000 1.233 59 I HN 0.668 nan 8.210 nan 0.000 0.431 60 G N 3.364 112.334 108.800 0.282 0.000 2.441 60 G HA2 0.308 4.268 3.960 -0.000 0.000 0.243 60 G HA3 0.308 4.268 3.960 -0.000 0.000 0.243 60 G C -0.347 174.679 174.900 0.211 0.000 1.281 60 G CA -0.179 45.080 45.100 0.264 0.000 0.854 60 G HN 0.786 nan 8.290 nan 0.000 0.560 61 D N 0.767 121.267 120.400 0.167 0.000 2.886 61 D HA 0.253 4.893 4.640 -0.000 0.000 0.355 61 D C 0.487 176.836 176.300 0.082 0.000 1.274 61 D CA -0.364 53.707 54.000 0.118 0.000 0.836 61 D CB -0.316 40.557 40.800 0.121 0.000 1.109 61 D HN 0.882 nan 8.370 nan 0.000 0.488 70 V N 2.260 121.995 119.914 -0.298 0.000 2.364 70 V HA 0.449 4.569 4.120 -0.000 0.000 0.252 70 V C 0.741 176.918 176.094 0.138 0.000 1.075 70 V CA 1.132 63.475 62.300 0.071 0.000 1.033 70 V CB -0.341 31.679 31.823 0.328 0.000 1.116 70 V HN 0.882 nan 8.190 nan 0.000 0.488 71 E N 2.835 123.085 120.200 0.083 0.000 2.318 71 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 71 E C 0.213 176.853 176.600 0.066 0.000 0.998 71 E CA 0.577 57.023 56.400 0.077 0.000 0.859 71 E CB 0.334 30.064 29.700 0.051 0.000 0.812 71 E HN 0.850 nan 8.360 nan 0.000 0.492 72 N N 1.783 120.520 118.700 0.062 0.000 2.765 72 N HA 0.160 4.900 4.740 -0.000 0.000 0.277 72 N C -2.723 172.792 175.510 0.008 0.000 1.750 72 N CA -0.870 52.199 53.050 0.032 0.000 0.827 72 N CB 1.429 39.929 38.487 0.022 0.000 1.200 72 N HN 0.076 nan 8.380 nan 0.000 0.494 73 P HA 0.207 nan 4.420 nan 0.000 0.278 73 P C 0.140 177.350 177.300 -0.150 0.000 1.238 73 P CA -0.054 63.006 63.100 -0.068 0.000 0.794 73 P CB 1.848 33.516 31.700 -0.054 0.000 0.955 74 D N 0.143 120.365 120.400 -0.296 0.000 2.277 74 D HA 0.047 4.687 4.640 -0.000 0.000 0.208 74 D C 0.338 176.482 176.300 -0.261 0.000 0.962 74 D CA 1.156 54.931 54.000 -0.375 0.000 0.865 74 D CB 0.444 40.692 40.800 -0.921 0.000 0.939 74 D HN 0.122 nan 8.370 nan 0.000 0.510 75 V N 0.813 120.571 119.914 -0.259 0.000 2.851 75 V HA 0.256 4.376 4.120 -0.000 0.000 0.307 75 V C -0.430 175.525 176.094 -0.231 0.000 1.129 75 V CA -0.859 61.326 62.300 -0.192 0.000 0.932 75 V CB 3.027 34.779 31.823 -0.118 0.000 1.024 75 V HN -0.312 nan 8.190 nan 0.000 0.426 76 V N 4.401 124.167 119.914 -0.247 0.000 2.495 76 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 76 V C -0.541 175.403 176.094 -0.250 0.000 1.031 76 V CA -0.579 61.587 62.300 -0.224 0.000 0.871 76 V CB 2.103 33.797 31.823 -0.216 0.000 0.988 76 V HN 0.621 nan 8.190 nan 0.000 0.432 77 V N 5.485 125.232 119.914 -0.277 0.000 2.444 77 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 77 V C -0.421 175.619 176.094 -0.092 0.000 1.022 77 V CA -0.572 61.540 62.300 -0.314 0.000 0.850 77 V CB 1.965 33.323 31.823 -0.775 0.000 0.992 77 V HN 0.581 nan 8.190 nan 0.000 0.426 78 V N 6.594 126.482 119.914 -0.042 0.000 2.326 78 V HA 0.330 4.450 4.120 -0.000 0.000 0.281 78 V C 0.877 177.004 176.094 0.054 0.000 1.015 78 V CA -0.200 62.118 62.300 0.031 0.000 0.823 78 V CB 1.403 33.209 31.823 -0.029 0.000 1.009 78 V HN 0.890 nan 8.190 nan 0.000 0.436 79 I N -0.428 120.205 120.570 0.105 0.000 3.684 79 I HA 0.377 4.547 4.170 -0.000 0.000 0.304 79 I C 0.250 176.415 176.117 0.080 0.000 1.278 79 I CA 0.616 61.980 61.300 0.107 0.000 1.272 79 I CB 0.386 38.483 38.000 0.161 0.000 1.029 79 I HN 0.483 nan 8.210 nan 0.000 0.458 80 D N 2.046 122.489 120.400 0.071 0.000 2.473 80 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 80 D C 0.981 177.315 176.300 0.057 0.000 1.233 80 D CA -0.381 53.655 54.000 0.060 0.000 0.908 80 D CB 1.325 42.160 40.800 0.058 0.000 1.170 80 D HN 0.455 nan 8.370 nan 0.000 0.558 81 E N 1.232 121.472 120.200 0.066 0.000 2.171 81 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 81 E C 1.108 177.764 176.600 0.094 0.000 0.997 81 E CA 1.199 57.657 56.400 0.095 0.000 0.810 81 E CB -0.220 29.566 29.700 0.143 0.000 0.738 81 E HN 0.280 nan 8.360 nan 0.000 0.467 82 T N 0.942 115.542 114.554 0.076 0.000 2.869 82 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 82 T C 1.446 176.171 174.700 0.041 0.000 1.082 82 T CA 1.002 63.141 62.100 0.065 0.000 1.123 82 T CB -0.153 68.746 68.868 0.052 0.000 0.856 82 T HN 0.206 nan 8.240 nan 0.000 0.499 83 L N 0.304 121.544 121.223 0.028 0.000 2.591 83 L HA 0.288 4.627 4.340 -0.000 0.000 0.228 83 L C 0.496 177.339 176.870 -0.045 0.000 1.133 83 L CA -0.161 54.681 54.840 0.003 0.000 0.880 83 L CB -0.241 41.829 42.059 0.019 0.000 1.033 83 L HN 0.172 nan 8.230 nan 0.000 0.450 84 L N 0.868 122.065 121.223 -0.044 0.000 2.499 84 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 84 L C 0.447 177.257 176.870 -0.099 0.000 1.195 84 L CA 0.447 55.231 54.840 -0.094 0.000 0.882 84 L CB 0.495 42.493 42.059 -0.102 0.000 1.133 84 L HN 0.293 nan 8.230 nan 0.000 0.483 85 S N 2.487 118.116 115.700 -0.118 0.000 2.611 85 S HA 0.350 4.820 4.470 -0.000 0.000 0.270 85 S C -2.478 172.065 174.600 -0.094 0.000 1.131 85 S CA -0.938 57.207 58.200 -0.093 0.000 0.826 85 S CB 1.744 64.902 63.200 -0.069 0.000 1.095 85 S HN 0.347 nan 8.310 nan 0.000 0.461 86 P HA 0.057 nan 4.420 nan 0.000 0.223 86 P C 1.465 178.736 177.300 -0.049 0.000 1.151 86 P CA 1.528 64.600 63.100 -0.045 0.000 0.787 86 P CB -0.335 31.351 31.700 -0.024 0.000 0.788 87 A N -0.111 122.678 122.820 -0.052 0.000 1.972 87 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 87 A C 2.082 179.616 177.584 -0.084 0.000 1.169 87 A CA 1.085 53.096 52.037 -0.042 0.000 0.635 87 A CB -1.491 17.494 19.000 -0.024 0.000 0.810 87 A HN 0.115 nan 8.150 nan 0.000 0.446 88 I N -0.893 119.574 120.570 -0.171 0.000 3.001 88 I HA -0.068 4.102 4.170 -0.000 0.000 0.268 88 I C 1.379 177.310 176.117 -0.309 0.000 1.267 88 I CA 0.881 61.957 61.300 -0.373 0.000 1.472 88 I CB 0.387 38.107 38.000 -0.468 0.000 1.089 88 I HN 0.095 nan 8.210 nan 0.000 0.468 89 V N 0.029 119.835 119.914 -0.180 0.000 3.427 89 V HA 0.146 4.266 4.120 -0.000 0.000 0.305 89 V C 0.614 176.666 176.094 -0.070 0.000 1.412 89 V CA -0.242 61.957 62.300 -0.168 0.000 1.086 89 V CB -0.524 31.204 31.823 -0.158 0.000 0.964 89 V HN 0.243 nan 8.190 nan 0.000 0.439 90 E N 0.736 120.915 120.200 -0.034 0.000 2.415 90 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 90 E C 1.372 177.983 176.600 0.017 0.000 0.995 90 E CA 0.877 57.282 56.400 0.007 0.000 0.915 90 E CB 0.554 30.267 29.700 0.022 0.000 0.951 90 E HN 0.438 nan 8.360 nan 0.000 0.449 91 G N 2.819 111.634 108.800 0.025 0.000 2.205 91 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 91 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 91 G C 0.011 174.920 174.900 0.016 0.000 0.980 91 G CA 0.106 45.221 45.100 0.026 0.000 0.632 91 G HN 0.429 nan 8.290 nan 0.000 0.533 92 L N 2.524 123.750 121.223 0.006 0.000 2.315 92 L HA 0.707 5.047 4.340 -0.000 0.000 0.283 92 L C 1.043 177.990 176.870 0.129 0.000 1.089 92 L CA 0.326 55.164 54.840 -0.003 0.000 0.833 92 L CB 0.868 42.819 42.059 -0.180 0.000 1.170 92 L HN 0.395 nan 8.230 nan 0.000 0.442 93 S N 3.220 118.979 115.700 0.098 0.000 2.598 93 S HA 0.060 4.530 4.470 -0.000 0.000 0.256 93 S C 1.162 175.885 174.600 0.204 0.000 1.350 93 S CA -0.051 58.215 58.200 0.111 0.000 0.984 93 S CB 0.505 63.737 63.200 0.053 0.000 0.930 93 S HN 0.760 nan 8.310 nan 0.000 0.577 94 E N 0.910 121.162 120.200 0.087 0.000 2.158 94 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 94 E C 1.140 177.754 176.600 0.024 0.000 0.982 94 E CA 1.103 57.499 56.400 -0.007 0.000 0.823 94 E CB -0.442 29.210 29.700 -0.079 0.000 0.766 94 E HN 0.868 nan 8.360 nan 0.000 0.468 95 D N 0.243 120.668 120.400 0.041 0.000 2.324 95 D HA 0.040 4.680 4.640 -0.000 0.000 0.235 95 D C 0.876 177.228 176.300 0.086 0.000 1.095 95 D CA 0.089 54.117 54.000 0.045 0.000 0.871 95 D CB -0.265 40.550 40.800 0.024 0.000 0.906 95 D HN -0.010 nan 8.370 nan 0.000 0.522 96 G N -0.327 108.560 108.800 0.145 0.000 2.537 96 G HA2 0.633 4.593 3.960 -0.000 0.000 0.297 96 G HA3 0.633 4.593 3.960 -0.000 0.000 0.297 96 G C -0.559 174.448 174.900 0.179 0.000 1.310 96 G CA -0.874 44.301 45.100 0.125 0.000 1.027 96 G HN 0.216 nan 8.290 nan 0.000 0.505 97 I N -0.176 120.424 120.570 0.050 0.000 2.509 97 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 97 I C -1.175 174.854 176.117 -0.147 0.000 1.020 97 I CA -0.759 60.556 61.300 0.025 0.000 1.088 97 I CB 2.223 40.236 38.000 0.022 0.000 1.267 97 I HN 0.206 nan 8.210 nan 0.000 0.430 98 L N 7.468 128.601 121.223 -0.151 0.000 2.298 98 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 98 L C -1.278 175.541 176.870 -0.086 0.000 1.013 98 L CA -0.437 54.252 54.840 -0.252 0.000 0.824 98 L CB 1.320 43.140 42.059 -0.398 0.000 1.221 98 L HN 0.485 nan 8.230 nan 0.000 0.418 99 L N 6.702 127.858 121.223 -0.110 0.000 2.322 99 L HA 0.840 5.180 4.340 -0.000 0.000 0.281 99 L C -1.217 175.619 176.870 -0.056 0.000 1.014 99 L CA -0.235 54.567 54.840 -0.064 0.000 0.815 99 L CB 1.824 43.820 42.059 -0.105 0.000 1.247 99 L HN 0.413 nan 8.230 nan 0.000 0.421 100 V N 3.686 123.598 119.914 -0.003 0.000 2.841 100 V HA 0.443 4.562 4.120 -0.000 0.000 0.310 100 V C -0.703 175.409 176.094 0.029 0.000 1.090 100 V CA -0.861 61.447 62.300 0.013 0.000 0.930 100 V CB 1.980 33.823 31.823 0.033 0.000 1.014 100 V HN 0.801 nan 8.190 nan 0.000 0.425 101 N N 2.240 120.961 118.700 0.036 0.000 2.469 101 N HA 0.499 5.238 4.740 -0.000 0.000 0.239 101 N C -0.694 174.839 175.510 0.038 0.000 1.053 101 N CA 0.391 53.464 53.050 0.039 0.000 0.937 101 N CB 0.891 39.409 38.487 0.050 0.000 1.163 101 N HN 0.902 nan 8.380 nan 0.000 0.509 102 T N 1.552 116.121 114.554 0.024 0.000 2.957 102 T HA 0.192 4.542 4.350 -0.000 0.000 0.336 102 T C -0.150 174.537 174.700 -0.021 0.000 1.462 102 T CA -0.593 61.517 62.100 0.017 0.000 1.073 102 T CB 0.935 69.840 68.868 0.061 0.000 1.319 102 T HN 0.089 nan 8.240 nan 0.000 0.485 103 V N 3.246 123.131 119.914 -0.047 0.000 3.649 103 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 103 V C 0.994 177.020 176.094 -0.114 0.000 1.281 103 V CA 0.893 63.148 62.300 -0.075 0.000 1.143 103 V CB -0.620 31.160 31.823 -0.072 0.000 0.892 103 V HN 0.679 nan 8.190 nan 0.000 0.441 104 K N 1.015 121.340 120.400 -0.124 0.000 2.362 104 K HA 0.292 4.612 4.320 -0.000 0.000 0.245 104 K C -0.320 176.210 176.600 -0.118 0.000 1.040 104 K CA -0.303 55.890 56.287 -0.157 0.000 0.961 104 K CB 0.314 32.622 32.500 -0.321 0.000 1.252 104 K HN 0.360 nan 8.250 nan 0.000 0.503 105 D N -0.870 119.479 120.400 -0.086 0.000 2.442 105 D HA 0.095 4.735 4.640 -0.000 0.000 0.254 105 D C 0.753 176.995 176.300 -0.096 0.000 1.069 105 D CA -0.551 53.313 54.000 -0.228 0.000 1.017 105 D CB 0.203 40.907 40.800 -0.159 0.000 1.172 105 D HN 0.258 nan 8.370 nan 0.000 0.561 106 F N -0.195 119.806 119.950 0.086 0.000 2.126 106 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 106 F C 2.485 178.329 175.800 0.073 0.000 1.096 106 F CA 1.372 59.416 58.000 0.073 0.000 1.255 106 F CB -0.736 38.291 39.000 0.046 0.000 0.997 106 F HN 0.499 nan 8.300 nan 0.000 0.479 107 E N -0.127 120.215 120.200 0.237 0.000 2.085 107 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 107 E C 2.198 178.885 176.600 0.145 0.000 0.994 107 E CA 1.307 57.803 56.400 0.159 0.000 0.801 107 E CB -0.371 29.407 29.700 0.130 0.000 0.743 107 E HN 0.364 nan 8.360 nan 0.000 0.453 108 F N 0.713 120.682 119.950 0.031 0.000 2.102 108 F HA -0.194 4.333 4.527 0.000 0.000 0.298 108 F C 1.955 177.773 175.800 0.030 0.000 1.105 108 F CA 1.301 59.311 58.000 0.016 0.000 1.239 108 F CB -0.428 38.567 39.000 -0.009 0.000 0.991 108 F HN -0.119 nan 8.300 nan 0.000 0.474 109 V N 0.600 120.475 119.914 -0.065 0.000 2.407 109 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 109 V C 2.562 178.593 176.094 -0.105 0.000 1.055 109 V CA 2.193 64.411 62.300 -0.138 0.000 1.049 109 V CB -0.805 31.064 31.823 0.077 0.000 0.662 109 V HN 0.256 nan 8.190 nan 0.000 0.455 110 R N 0.260 120.758 120.500 -0.003 0.000 2.096 110 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 110 R C 2.629 178.901 176.300 -0.046 0.000 1.127 110 R CA 1.820 57.929 56.100 0.015 0.000 0.968 110 R CB -0.282 30.043 30.300 0.042 0.000 0.861 110 R HN 0.388 nan 8.270 nan 0.000 0.440 111 K N 0.480 120.822 120.400 -0.098 0.000 2.025 111 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 111 K C 1.899 178.402 176.600 -0.161 0.000 1.049 111 K CA 1.345 57.567 56.287 -0.108 0.000 0.933 111 K CB -0.131 32.313 32.500 -0.093 0.000 0.714 111 K HN 0.135 nan 8.250 nan 0.000 0.438 112 K N 0.166 120.382 120.400 -0.306 0.000 2.148 112 K HA -0.054 4.265 4.320 -0.000 0.000 0.204 112 K C 2.312 178.815 176.600 -0.162 0.000 1.050 112 K CA 2.045 58.157 56.287 -0.292 0.000 0.942 112 K CB -0.265 31.936 32.500 -0.499 0.000 0.724 112 K HN 0.745 nan 8.250 nan 0.000 0.446 113 T N -4.665 109.818 114.554 -0.119 0.000 3.038 113 T HA 0.184 4.534 4.350 -0.000 0.000 0.244 113 T C 1.340 176.042 174.700 0.003 0.000 1.016 113 T CA 0.767 62.835 62.100 -0.054 0.000 1.098 113 T CB 0.453 69.304 68.868 -0.027 0.000 0.954 113 T HN 0.222 nan 8.240 nan 0.000 0.469 114 G N 1.435 110.244 108.800 0.015 0.000 2.137 114 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 114 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 114 G C -0.230 174.715 174.900 0.075 0.000 1.002 114 G CA -0.046 45.069 45.100 0.024 0.000 0.702 114 G HN 0.648 nan 8.290 nan 0.000 0.515 115 F N 2.284 122.202 119.950 -0.053 0.000 2.413 115 F HA 0.563 5.089 4.527 -0.000 0.000 0.359 115 F C 0.417 176.194 175.800 -0.038 0.000 1.122 115 F CA -1.435 56.538 58.000 -0.046 0.000 1.160 115 F CB 0.216 39.187 39.000 -0.050 0.000 1.146 115 F HN 0.164 nan 8.300 nan 0.000 0.514 116 N N 3.739 122.083 118.700 -0.593 0.000 2.479 116 N HA 0.760 5.499 4.740 -0.000 0.000 0.285 116 N C -0.226 174.631 175.510 -1.088 0.000 1.075 116 N CA -0.034 52.681 53.050 -0.558 0.000 0.967 116 N CB 1.539 39.831 38.487 -0.324 0.000 1.137 116 N HN 0.908 nan 8.380 nan 0.000 0.472 117 G N 0.206 108.559 108.800 -0.746 0.000 2.340 117 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.527 117 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.527 117 G C -1.354 173.449 174.900 -0.162 0.000 1.381 117 G CA -1.085 43.638 45.100 -0.627 0.000 1.001 117 G HN 0.558 nan 8.290 nan 0.000 0.626 118 K N 0.028 120.459 120.400 0.051 0.000 2.447 118 K HA 0.372 4.692 4.320 -0.000 0.000 0.281 118 K C -0.119 176.591 176.600 0.183 0.000 1.031 118 K CA 0.117 56.434 56.287 0.050 0.000 1.019 118 K CB 0.031 32.547 32.500 0.026 0.000 0.918 118 K HN 0.364 nan 8.250 nan 0.000 0.476 119 I N 5.201 125.816 120.570 0.075 0.000 2.389 119 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 119 I C -0.640 175.578 176.117 0.170 0.000 0.999 119 I CA -0.924 60.478 61.300 0.169 0.000 1.129 119 I CB 1.616 39.776 38.000 0.266 0.000 1.288 119 I HN 0.605 nan 8.210 nan 0.000 0.444 120 C N 6.164 125.568 119.300 0.173 0.000 2.411 120 C HA 0.798 5.258 4.460 -0.000 0.000 0.330 120 C C 0.106 175.209 174.990 0.188 0.000 1.224 120 C CA -0.724 58.415 59.018 0.202 0.000 1.770 120 C CB 1.182 28.971 27.740 0.081 0.000 2.297 120 C HN 0.591 nan 8.230 nan 0.000 0.507 121 V N 1.215 121.243 119.914 0.190 0.000 3.007 121 V HA 0.988 5.108 4.120 -0.000 0.000 0.311 121 V C -0.937 175.177 176.094 0.033 0.000 1.120 121 V CA -0.564 61.779 62.300 0.072 0.000 0.980 121 V CB 1.517 33.331 31.823 -0.016 0.000 1.033 121 V HN 0.890 nan 8.190 nan 0.000 0.429 122 V N 1.439 121.363 119.914 0.016 0.000 3.000 122 V HA 0.538 4.658 4.120 -0.000 0.000 0.300 122 V C -1.638 174.461 176.094 0.009 0.000 1.251 122 V CA -0.185 62.121 62.300 0.011 0.000 0.972 122 V CB 2.195 34.032 31.823 0.023 0.000 1.065 122 V HN 1.217 nan 8.190 nan 0.000 0.431 123 D N 4.703 125.104 120.400 0.002 0.000 2.558 123 D HA 0.503 5.143 4.640 -0.000 0.000 0.221 123 D C 0.865 177.174 176.300 0.014 0.000 1.143 123 D CA 0.560 54.561 54.000 0.002 0.000 1.010 123 D CB 1.204 41.998 40.800 -0.010 0.000 1.068 123 D HN 0.741 nan 8.370 nan 0.000 0.511 124 A N 2.269 125.105 122.820 0.025 0.000 1.929 124 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 124 A C 2.132 179.735 177.584 0.031 0.000 1.176 124 A CA 1.227 53.286 52.037 0.036 0.000 0.628 124 A CB -0.390 18.642 19.000 0.052 0.000 0.816 124 A HN 0.492 nan 8.150 nan 0.000 0.444 125 T N 0.583 115.154 114.554 0.027 0.000 2.635 125 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 125 T C 1.514 176.224 174.700 0.016 0.000 1.040 125 T CA 1.725 63.838 62.100 0.022 0.000 1.156 125 T CB -0.418 68.461 68.868 0.018 0.000 0.863 125 T HN 0.460 nan 8.240 nan 0.000 0.430 126 D N 0.714 121.120 120.400 0.010 0.000 2.144 126 D HA 0.025 4.665 4.640 -0.000 0.000 0.200 126 D C 2.178 178.483 176.300 0.009 0.000 0.978 126 D CA 0.617 54.621 54.000 0.006 0.000 0.833 126 D CB -0.309 40.491 40.800 -0.000 0.000 0.961 126 D HN 0.365 nan 8.370 nan 0.000 0.470 127 I N 1.405 121.983 120.570 0.013 0.000 2.151 127 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 127 I C 2.522 178.647 176.117 0.014 0.000 1.080 127 I CA 1.275 62.584 61.300 0.016 0.000 1.339 127 I CB -0.270 37.745 38.000 0.025 0.000 1.039 127 I HN -0.066 nan 8.210 nan 0.000 0.409 128 A N 0.716 123.546 122.820 0.017 0.000 1.930 128 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 128 A C 2.283 179.873 177.584 0.009 0.000 1.175 128 A CA 1.209 53.255 52.037 0.015 0.000 0.627 128 A CB -0.758 18.256 19.000 0.022 0.000 0.815 128 A HN 0.377 nan 8.150 nan 0.000 0.443 129 L N -0.670 120.559 121.223 0.009 0.000 2.131 129 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 129 L C 2.886 179.758 176.870 0.003 0.000 1.092 129 L CA 1.409 56.253 54.840 0.006 0.000 0.759 129 L CB -0.427 41.636 42.059 0.006 0.000 0.903 129 L HN 0.488 nan 8.230 nan 0.000 0.435 130 Q N -0.740 119.061 119.800 0.002 0.000 2.083 130 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 130 Q C 2.029 178.026 176.000 -0.005 0.000 0.969 130 Q CA 1.030 56.833 55.803 -0.001 0.000 0.838 130 Q CB 0.125 28.863 28.738 0.001 0.000 0.900 130 Q HN 0.456 nan 8.270 nan 0.000 0.436 131 E N 0.448 120.644 120.200 -0.006 0.000 2.099 131 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 131 E C 1.993 178.577 176.600 -0.026 0.000 0.962 131 E CA 0.720 57.111 56.400 -0.015 0.000 0.826 131 E CB 0.214 29.906 29.700 -0.014 0.000 0.788 131 E HN 0.449 nan 8.360 nan 0.000 0.461 132 I N -1.987 118.571 120.570 -0.021 0.000 3.956 132 I HA 0.253 4.423 4.170 -0.000 0.000 0.333 132 I C -0.127 175.984 176.117 -0.011 0.000 1.302 132 I CA -0.122 61.161 61.300 -0.028 0.000 1.122 132 I CB 0.105 38.088 38.000 -0.029 0.000 1.013 132 I HN -0.142 nan 8.210 nan 0.000 0.405 133 K N 1.375 121.772 120.400 -0.004 0.000 3.129 133 K HA -0.132 4.188 4.320 -0.000 0.000 0.273 133 K C -0.199 176.408 176.600 0.010 0.000 1.123 133 K CA 0.641 56.930 56.287 0.003 0.000 0.800 133 K CB -1.309 31.193 32.500 0.004 0.000 1.238 133 K HN 0.577 nan 8.250 nan 0.000 0.492 134 R N -1.323 119.184 120.500 0.012 0.000 2.668 134 R HA 0.258 4.598 4.340 -0.000 0.000 0.272 134 R C 0.633 176.943 176.300 0.017 0.000 1.019 134 R CA -0.157 55.954 56.100 0.017 0.000 0.894 134 R CB 1.698 32.012 30.300 0.023 0.000 1.228 134 R HN 0.159 nan 8.270 nan 0.000 0.460 135 G N 1.933 110.744 108.800 0.018 0.000 3.327 135 G HA2 0.078 4.038 3.960 -0.000 0.000 0.240 135 G HA3 0.078 4.038 3.960 -0.000 0.000 0.240 135 G C 0.294 175.209 174.900 0.025 0.000 1.222 135 G CA -0.113 44.999 45.100 0.020 0.000 0.871 135 G HN 0.474 nan 8.290 nan 0.000 0.525 136 I N 1.717 122.303 120.570 0.026 0.000 2.421 136 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 136 I C -1.335 174.804 176.117 0.036 0.000 1.089 136 I CA -2.359 58.959 61.300 0.030 0.000 1.354 136 I CB 1.969 39.985 38.000 0.026 0.000 1.413 136 I HN -0.070 nan 8.210 nan 0.000 0.513 137 P HA 0.026 nan 4.420 nan 0.000 0.257 137 P C 0.330 177.678 177.300 0.081 0.000 1.281 137 P CA 0.234 63.369 63.100 0.059 0.000 0.826 137 P CB -0.103 31.635 31.700 0.063 0.000 1.237 138 N N 0.058 118.801 118.700 0.073 0.000 2.188 138 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 138 N C 1.234 176.808 175.510 0.107 0.000 1.018 138 N CA 1.781 54.885 53.050 0.091 0.000 0.858 138 N CB -1.734 36.760 38.487 0.013 0.000 0.989 138 N HN -0.031 nan 8.380 nan 0.000 0.426 139 T N 1.341 115.941 114.554 0.077 0.000 2.770 139 T HA 0.090 4.440 4.350 -0.000 0.000 0.263 139 T C -1.600 173.157 174.700 0.095 0.000 1.039 139 T CA 0.429 62.578 62.100 0.082 0.000 1.142 139 T CB -0.853 68.052 68.868 0.062 0.000 0.868 139 T HN 0.348 nan 8.240 nan 0.000 0.435 143 G N 0.315 109.209 108.800 0.156 0.000 2.421 143 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 143 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 143 G C 1.517 176.525 174.900 0.180 0.000 1.171 143 G CA 1.189 46.405 45.100 0.193 0.000 0.775 143 G HN 0.447 nan 8.290 nan 0.000 0.543 144 A N 0.498 123.380 122.820 0.103 0.000 1.892 144 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 144 A C 2.387 179.974 177.584 0.006 0.000 1.188 144 A CA 1.919 53.973 52.037 0.029 0.000 0.631 144 A CB -0.567 18.447 19.000 0.023 0.000 0.822 144 A HN 0.451 nan 8.150 nan 0.000 0.447 145 L N -0.209 121.030 121.223 0.027 0.000 2.012 145 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 145 L C 2.473 179.362 176.870 0.033 0.000 1.073 145 L CA 1.990 56.832 54.840 0.002 0.000 0.748 145 L CB -0.594 41.466 42.059 0.000 0.000 0.891 145 L HN 0.171 nan 8.230 nan 0.000 0.431 146 V N -0.318 119.652 119.914 0.093 0.000 2.343 146 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 146 V C 2.780 178.935 176.094 0.101 0.000 1.051 146 V CA 1.919 64.295 62.300 0.126 0.000 1.036 146 V CB -0.664 31.282 31.823 0.205 0.000 0.654 146 V HN 0.506 nan 8.190 nan 0.000 0.451 147 R N 1.156 121.663 120.500 0.012 0.000 2.080 147 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 147 R C 2.129 178.324 176.300 -0.175 0.000 1.137 147 R CA 2.454 58.357 56.100 -0.328 0.000 0.943 147 R CB -0.946 28.927 30.300 -0.711 0.000 0.846 147 R HN 0.496 nan 8.270 nan 0.000 0.431 148 V N -1.638 118.215 119.914 -0.103 0.000 3.217 148 V HA 0.049 4.169 4.120 -0.000 0.000 0.264 148 V C 1.466 177.542 176.094 -0.030 0.000 1.135 148 V CA 1.760 64.023 62.300 -0.062 0.000 1.142 148 V CB -0.354 31.448 31.823 -0.036 0.000 0.754 148 V HN 0.588 nan 8.190 nan 0.000 0.484 149 T N -4.233 110.303 114.554 -0.030 0.000 2.969 149 T HA 0.379 4.728 4.350 -0.000 0.000 0.250 149 T C 1.768 176.393 174.700 -0.124 0.000 1.021 149 T CA 0.828 62.892 62.100 -0.059 0.000 1.003 149 T CB 0.240 69.072 68.868 -0.059 0.000 1.040 149 T HN 1.524 nan 8.240 nan 0.000 0.492 150 G N 1.665 110.425 108.800 -0.065 0.000 2.203 150 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 150 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 150 G C 0.657 175.497 174.900 -0.099 0.000 1.012 150 G CA 0.498 45.569 45.100 -0.048 0.000 0.749 150 G HN 0.585 nan 8.290 nan 0.000 0.512 151 I N -0.030 120.454 120.570 -0.144 0.000 2.454 151 I HA 0.206 4.376 4.170 -0.000 0.000 0.254 151 I C 1.350 177.426 176.117 -0.068 0.000 1.156 151 I CA 1.796 62.978 61.300 -0.197 0.000 1.433 151 I CB 0.158 38.033 38.000 -0.208 0.000 1.082 151 I HN 0.864 nan 8.210 nan 0.000 0.432 152 V N -3.354 116.553 119.914 -0.012 0.000 3.188 152 V HA 0.643 4.763 4.120 -0.000 0.000 0.305 152 V C -2.843 173.267 176.094 0.026 0.000 1.232 152 V CA -1.654 60.654 62.300 0.014 0.000 1.043 152 V CB 1.083 32.927 31.823 0.034 0.000 1.068 152 V HN -0.063 nan 8.190 nan 0.000 0.439 153 P HA 0.259 nan 4.420 nan 0.000 0.272 153 P C 0.550 177.852 177.300 0.003 0.000 1.223 153 P CA -0.223 62.884 63.100 0.013 0.000 0.784 153 P CB 1.356 33.055 31.700 -0.001 0.000 0.923 154 L N 2.724 123.925 121.223 -0.037 0.000 2.083 154 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 154 L C 2.435 179.268 176.870 -0.061 0.000 1.083 154 L CA 1.956 56.749 54.840 -0.079 0.000 0.752 154 L CB -1.081 40.808 42.059 -0.283 0.000 0.899 154 L HN 0.295 nan 8.230 nan 0.000 0.433 155 E N -0.596 119.566 120.200 -0.062 0.000 2.130 155 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 155 E C 2.320 178.911 176.600 -0.016 0.000 0.998 155 E CA 0.960 57.336 56.400 -0.041 0.000 0.806 155 E CB -1.369 28.309 29.700 -0.036 0.000 0.738 155 E HN 0.762 nan 8.360 nan 0.000 0.459 156 A N 0.575 123.391 122.820 -0.006 0.000 1.933 156 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 156 A C 2.352 179.945 177.584 0.016 0.000 1.175 156 A CA 1.561 53.603 52.037 0.008 0.000 0.628 156 A CB -0.560 18.449 19.000 0.014 0.000 0.814 156 A HN 0.452 nan 8.150 nan 0.000 0.444 157 I N -0.883 119.699 120.570 0.019 0.000 2.500 157 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 157 I C 2.373 178.506 176.117 0.026 0.000 1.142 157 I CA 0.964 62.282 61.300 0.030 0.000 1.451 157 I CB -0.349 37.679 38.000 0.047 0.000 1.093 157 I HN 0.397 nan 8.210 nan 0.000 0.430 158 E N 0.755 120.961 120.200 0.010 0.000 2.051 158 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 158 E C 2.376 178.988 176.600 0.020 0.000 0.991 158 E CA 1.224 57.629 56.400 0.008 0.000 0.799 158 E CB -0.011 29.679 29.700 -0.016 0.000 0.748 158 E HN 0.193 nan 8.360 nan 0.000 0.449 159 K N 0.466 120.874 120.400 0.014 0.000 2.063 159 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 159 K C 2.090 178.708 176.600 0.030 0.000 1.048 159 K CA 1.016 57.314 56.287 0.019 0.000 0.928 159 K CB -0.329 32.178 32.500 0.012 0.000 0.713 159 K HN 0.144 nan 8.250 nan 0.000 0.442 160 R N -0.014 120.502 120.500 0.028 0.000 2.081 160 R HA 0.084 4.424 4.340 -0.000 0.000 0.235 160 R C 2.340 178.668 176.300 0.046 0.000 1.131 160 R CA 1.471 57.587 56.100 0.027 0.000 0.960 160 R CB -0.654 29.657 30.300 0.019 0.000 0.856 160 R HN 0.404 nan 8.270 nan 0.000 0.436 161 I N 0.751 121.366 120.570 0.075 0.000 2.208 161 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 161 I C 2.080 178.332 176.117 0.225 0.000 1.097 161 I CA 1.410 62.807 61.300 0.161 0.000 1.363 161 I CB -0.289 37.791 38.000 0.133 0.000 1.051 161 I HN 0.220 nan 8.210 nan 0.000 0.413 162 E N 0.258 120.535 120.200 0.127 0.000 2.070 162 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 162 E C 1.284 177.961 176.600 0.130 0.000 1.004 162 E CA 1.095 57.567 56.400 0.119 0.000 0.805 162 E CB -0.024 29.713 29.700 0.063 0.000 0.744 162 E HN 0.216 nan 8.360 nan 0.000 0.451 170 P HA 0.256 nan 4.420 nan 0.000 0.276 170 P C -0.092 177.250 177.300 0.070 0.000 1.244 170 P CA -0.352 62.818 63.100 0.117 0.000 0.801 170 P CB 1.358 33.105 31.700 0.078 0.000 1.006 171 Q N 0.723 120.541 119.800 0.029 0.000 2.124 171 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 171 Q C 1.978 177.945 176.000 -0.055 0.000 0.977 171 Q CA 1.938 57.734 55.803 -0.011 0.000 0.850 171 Q CB -0.485 28.251 28.738 -0.004 0.000 0.901 171 Q HN 0.647 nan 8.270 nan 0.000 0.429 172 E N -0.959 119.220 120.200 -0.036 0.000 2.086 172 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 172 E C 1.680 178.215 176.600 -0.108 0.000 1.027 172 E CA 2.073 58.442 56.400 -0.052 0.000 0.830 172 E CB -0.082 29.605 29.700 -0.022 0.000 0.751 172 E HN 0.292 nan 8.360 nan 0.000 0.456 173 V N 1.286 121.120 119.914 -0.134 0.000 2.427 173 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 173 V C 2.434 178.201 176.094 -0.545 0.000 1.051 173 V CA 1.550 63.678 62.300 -0.285 0.000 1.048 173 V CB -0.419 31.253 31.823 -0.251 0.000 0.666 173 V HN 0.338 nan 8.190 nan 0.000 0.456 174 I N 0.261 120.528 120.570 -0.505 0.000 2.179 174 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 174 I C 2.326 178.270 176.117 -0.289 0.000 1.088 174 I CA 1.742 62.742 61.300 -0.500 0.000 1.357 174 I CB -0.553 37.316 38.000 -0.218 0.000 1.051 174 I HN 0.336 nan 8.210 nan 0.000 0.409 175 D N 1.145 121.436 120.400 -0.182 0.000 2.144 175 D HA -0.134 4.505 4.640 -0.000 0.000 0.199 175 D C 2.237 178.467 176.300 -0.117 0.000 0.984 175 D CA 1.494 55.425 54.000 -0.116 0.000 0.834 175 D CB -0.136 40.617 40.800 -0.077 0.000 0.955 175 D HN 0.356 nan 8.370 nan 0.000 0.465 176 A N 1.351 124.084 122.820 -0.146 0.000 1.902 176 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 176 A C 2.005 179.517 177.584 -0.119 0.000 1.181 176 A CA 1.229 53.195 52.037 -0.118 0.000 0.623 176 A CB -0.525 18.401 19.000 -0.123 0.000 0.818 176 A HN 0.190 nan 8.150 nan 0.000 0.443 177 N N -0.264 118.324 118.700 -0.188 0.000 2.244 177 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 177 N C 1.525 176.999 175.510 -0.061 0.000 1.016 177 N CA 1.202 54.175 53.050 -0.128 0.000 0.866 177 N CB -0.140 38.235 38.487 -0.187 0.000 0.980 177 N HN 0.542 nan 8.380 nan 0.000 0.430 178 K N 1.074 121.430 120.400 -0.074 0.000 2.103 178 K HA 0.006 4.325 4.320 -0.000 0.000 0.204 178 K C 2.009 178.591 176.600 -0.030 0.000 1.052 178 K CA 0.495 56.758 56.287 -0.040 0.000 0.945 178 K CB -0.052 32.420 32.500 -0.046 0.000 0.722 178 K HN 0.166 nan 8.250 nan 0.000 0.443 179 R N 0.788 121.266 120.500 -0.037 0.000 2.096 179 R HA -0.069 4.270 4.340 -0.000 0.000 0.235 179 R C 2.426 178.724 176.300 -0.002 0.000 1.127 179 R CA 1.215 57.303 56.100 -0.020 0.000 0.968 179 R CB -0.376 29.909 30.300 -0.025 0.000 0.861 179 R HN 0.178 nan 8.270 nan 0.000 0.440 180 A N 1.253 124.070 122.820 -0.006 0.000 1.902 180 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 180 A C 2.099 179.705 177.584 0.037 0.000 1.181 180 A CA 1.110 53.156 52.037 0.014 0.000 0.623 180 A CB -0.439 18.565 19.000 0.008 0.000 0.818 180 A HN 0.259 nan 8.150 nan 0.000 0.443 181 L N -0.261 120.983 121.223 0.035 0.000 2.005 181 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 181 L C 2.525 179.441 176.870 0.077 0.000 1.072 181 L CA 1.931 56.806 54.840 0.058 0.000 0.744 181 L CB -0.471 41.614 42.059 0.044 0.000 0.895 181 L HN 0.325 nan 8.230 nan 0.000 0.433 182 R N -0.670 119.853 120.500 0.038 0.000 2.083 182 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 182 R C 2.413 178.780 176.300 0.113 0.000 1.137 182 R CA 1.851 57.976 56.100 0.043 0.000 0.951 182 R CB -0.465 29.830 30.300 -0.008 0.000 0.851 182 R HN 0.394 nan 8.270 nan 0.000 0.434 183 R N -0.276 120.270 120.500 0.076 0.000 2.120 183 R HA -0.077 4.262 4.340 -0.000 0.000 0.234 183 R C 2.351 178.704 176.300 0.088 0.000 1.123 183 R CA 1.220 57.365 56.100 0.075 0.000 0.975 183 R CB -0.343 29.983 30.300 0.043 0.000 0.866 183 R HN 0.352 nan 8.270 nan 0.000 0.446 184 G N -0.214 108.644 108.800 0.097 0.000 2.408 184 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 184 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 184 G C 1.203 176.172 174.900 0.115 0.000 1.150 184 G CA 0.332 45.487 45.100 0.092 0.000 0.776 184 G HN 0.333 nan 8.290 nan 0.000 0.542 185 Y N 1.400 121.715 120.300 0.025 0.000 2.114 185 Y HA -0.128 4.421 4.550 -0.000 0.000 0.284 185 Y C 2.786 178.698 175.900 0.021 0.000 1.143 185 Y CA 2.376 60.490 58.100 0.023 0.000 1.135 185 Y CB -0.113 38.359 38.460 0.020 0.000 0.980 185 Y HN 0.334 nan 8.280 nan 0.000 0.499 186 E N -0.257 120.087 120.200 0.241 0.000 2.077 186 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 186 E C 1.882 178.502 176.600 0.034 0.000 0.989 186 E CA 1.639 58.117 56.400 0.130 0.000 0.800 186 E CB -0.083 29.701 29.700 0.141 0.000 0.746 186 E HN 0.585 nan 8.360 nan 0.000 0.452 187 E N 0.239 120.461 120.200 0.037 0.000 2.474 187 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 187 E C 0.037 176.645 176.600 0.012 0.000 1.041 187 E CA -0.236 56.178 56.400 0.022 0.000 0.874 187 E CB 0.883 30.600 29.700 0.028 0.000 0.914 187 E HN -0.039 nan 8.360 nan 0.000 0.498 188 V N 2.003 121.916 119.914 -0.002 0.000 2.673 188 V HA -0.014 4.106 4.120 -0.000 0.000 0.303 188 V C -0.426 175.685 176.094 0.028 0.000 1.046 188 V CA 0.278 62.582 62.300 0.008 0.000 1.126 188 V CB 0.571 32.385 31.823 -0.015 0.000 0.934 188 V HN -0.002 nan 8.190 nan 0.000 0.487 189 K N 5.331 125.782 120.400 0.085 0.000 2.316 189 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 189 K C -1.072 175.707 176.600 0.299 0.000 0.934 189 K CA -0.307 56.077 56.287 0.161 0.000 0.802 189 K CB 1.738 34.345 32.500 0.178 0.000 1.171 189 K HN 0.732 nan 8.250 nan 0.000 0.426 190 C N 0.474 119.893 119.300 0.198 0.000 2.493 190 C HA 0.277 4.736 4.460 -0.000 0.000 0.326 190 C C 2.283 177.030 174.990 -0.405 0.000 1.200 190 C CA -0.541 58.480 59.018 0.004 0.000 1.739 190 C CB 1.656 29.371 27.740 -0.042 0.000 2.300 190 C HN 0.980 nan 8.230 nan 0.000 0.500 191 S N 0.941 116.093 115.700 -0.913 0.000 2.370 191 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 191 S C 0.617 174.940 174.600 -0.462 0.000 1.033 191 S CA 1.657 59.206 58.200 -1.085 0.000 1.011 191 S CB -0.040 62.721 63.200 -0.732 0.000 0.852 191 S HN 0.867 nan 8.310 nan 0.000 0.457 192 E N 0.000 120.034 120.200 -0.277 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 192 E CA 0.000 56.305 56.400 -0.158 0.000 0.976 192 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440