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 1kt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 R N 1.550 122.064 120.500 0.023 0.000 2.489 2 R HA 0.124 4.465 4.340 0.000 0.000 0.287 2 R C -0.710 175.618 176.300 0.048 0.000 1.053 2 R CA 0.164 56.285 56.100 0.035 0.000 1.036 2 R CB 0.460 30.782 30.300 0.038 0.000 0.966 2 R HN 0.112 nan 8.270 nan 0.000 0.432 3 D N 3.793 124.228 120.400 0.059 0.000 2.336 3 D HA 0.063 4.703 4.640 0.000 0.000 0.249 3 D C -0.318 176.055 176.300 0.121 0.000 1.213 3 D CA -0.347 53.688 54.000 0.058 0.000 0.870 3 D CB 0.640 41.466 40.800 0.042 0.000 1.076 3 D HN 0.544 nan 8.370 nan 0.000 0.483 4 c N 4.580 123.234 118.600 0.089 0.000 2.780 4 c HA 0.246 4.816 4.570 0.000 0.000 0.287 4 c C 0.930 174.960 174.090 -0.100 0.000 1.288 4 c CA -0.484 55.938 56.329 0.155 0.000 1.713 4 c CB -1.177 41.416 42.510 0.138 0.000 1.955 4 c HN 0.429 nan 8.230 nan 0.000 0.613 5 R N 0.731 121.110 120.500 -0.201 0.000 2.449 5 R HA 0.143 4.483 4.340 0.000 0.000 0.296 5 R C 1.127 176.986 176.300 -0.736 0.000 1.047 5 R CA -0.176 55.736 56.100 -0.314 0.000 1.018 5 R CB 0.664 30.858 30.300 -0.176 0.000 0.962 5 R HN 0.136 nan 8.270 nan 0.000 0.428 6 V N 2.218 121.736 119.914 -0.661 0.000 2.392 6 V HA -0.291 3.829 4.120 0.000 0.000 0.249 6 V C 2.238 178.119 176.094 -0.356 0.000 1.059 6 V CA 2.450 64.294 62.300 -0.760 0.000 1.051 6 V CB -0.481 31.224 31.823 -0.197 0.000 0.658 6 V HN 0.955 nan 8.190 nan 0.000 0.455 7 S N 0.566 116.167 115.700 -0.165 0.000 2.507 7 S HA -0.144 4.326 4.470 0.000 0.000 0.235 7 S C 1.938 176.488 174.600 -0.082 0.000 0.988 7 S CA 1.269 59.444 58.200 -0.043 0.000 0.944 7 S CB -0.483 62.699 63.200 -0.031 0.000 0.762 7 S HN 0.750 nan 8.310 nan 0.000 0.526 8 S N 0.108 115.704 115.700 -0.173 0.000 2.501 8 S HA 0.267 4.737 4.470 0.000 0.000 0.220 8 S C 0.171 174.822 174.600 0.084 0.000 0.997 8 S CA -0.619 57.543 58.200 -0.064 0.000 0.919 8 S CB -0.617 62.549 63.200 -0.057 0.000 0.778 8 S HN 0.301 nan 8.310 nan 0.000 0.523 9 F N 3.767 123.729 119.950 0.020 0.000 2.495 9 F HA 0.442 4.970 4.527 0.000 0.000 0.365 9 F C 1.318 177.089 175.800 -0.048 0.000 1.090 9 F CA -1.467 56.527 58.000 -0.009 0.000 1.235 9 F CB 0.184 39.195 39.000 0.018 0.000 1.119 9 F HN 0.014 nan 8.300 nan 0.000 0.562 10 R N 2.194 122.772 120.500 0.130 0.000 2.582 10 R HA 0.540 4.881 4.340 0.000 0.000 0.271 10 R C -0.302 175.988 176.300 -0.017 0.000 1.078 10 R CA -0.375 55.735 56.100 0.018 0.000 1.127 10 R CB 1.337 31.639 30.300 0.002 0.000 1.038 10 R HN 0.538 nan 8.270 nan 0.000 0.500 11 V N -1.201 118.669 119.914 -0.074 0.000 3.158 11 V HA 0.481 4.601 4.120 0.000 0.000 0.311 11 V C -0.458 175.585 176.094 -0.085 0.000 1.181 11 V CA -1.352 60.885 62.300 -0.105 0.000 1.054 11 V CB 1.671 33.360 31.823 -0.223 0.000 1.085 11 V HN 0.486 nan 8.190 nan 0.000 0.446 12 K N 1.788 122.132 120.400 -0.094 0.000 2.412 12 K HA 0.133 4.453 4.320 0.000 0.000 0.284 12 K C 0.244 176.864 176.600 0.033 0.000 1.046 12 K CA 0.519 56.791 56.287 -0.026 0.000 0.999 12 K CB 0.083 32.567 32.500 -0.026 0.000 0.941 12 K HN 0.936 nan 8.250 nan 0.000 0.474 13 E N 4.531 124.757 120.200 0.043 0.000 2.480 13 E HA -0.134 4.216 4.350 0.000 0.000 0.258 13 E C -0.542 176.122 176.600 0.106 0.000 0.984 13 E CA 0.213 56.645 56.400 0.053 0.000 0.930 13 E CB 0.130 29.856 29.700 0.044 0.000 0.936 13 E HN 0.700 nan 8.360 nan 0.000 0.466 14 N N 2.864 121.619 118.700 0.092 0.000 2.740 14 N HA -0.273 4.467 4.740 0.000 0.000 0.248 14 N C -0.609 174.997 175.510 0.160 0.000 1.062 14 N CA 0.811 53.919 53.050 0.096 0.000 0.704 14 N CB -1.644 36.882 38.487 0.065 0.000 0.968 14 N HN 0.447 nan 8.380 nan 0.000 0.547 15 F N 1.774 121.763 119.950 0.065 0.000 2.623 15 F HA 0.027 4.554 4.527 0.001 0.000 0.383 15 F C 0.821 176.708 175.800 0.145 0.000 1.077 15 F CA 0.001 58.078 58.000 0.128 0.000 1.268 15 F CB 0.464 39.495 39.000 0.051 0.000 1.053 15 F HN 0.030 nan 8.300 nan 0.000 0.571 16 D N 6.492 126.496 120.400 -0.660 0.000 2.472 16 D HA 0.160 4.800 4.640 0.000 0.000 0.234 16 D C 0.708 176.548 176.300 -0.766 0.000 1.088 16 D CA -0.284 53.377 54.000 -0.565 0.000 0.882 16 D CB 0.884 41.380 40.800 -0.506 0.000 1.037 16 D HN 0.663 nan 8.370 nan 0.000 0.520 17 K N 1.672 121.739 120.400 -0.556 0.000 2.044 17 K HA -0.178 4.142 4.320 0.000 0.000 0.210 17 K C 1.817 178.368 176.600 -0.081 0.000 1.049 17 K CA 1.604 57.739 56.287 -0.253 0.000 0.927 17 K CB 0.095 32.608 32.500 0.021 0.000 0.713 17 K HN 0.395 nan 8.250 nan 0.000 0.443 18 A N 1.440 124.197 122.820 -0.104 0.000 1.930 18 A HA -0.146 4.175 4.320 0.000 0.000 0.217 18 A C 1.999 179.542 177.584 -0.068 0.000 1.175 18 A CA 1.211 53.213 52.037 -0.059 0.000 0.627 18 A CB -0.328 18.627 19.000 -0.076 0.000 0.815 18 A HN 0.208 nan 8.150 nan 0.000 0.443 19 R N -2.262 118.136 120.500 -0.170 0.000 2.189 19 R HA -0.024 4.316 4.340 0.000 0.000 0.223 19 R C 1.663 178.015 176.300 0.087 0.000 1.092 19 R CA 1.156 57.140 56.100 -0.194 0.000 0.989 19 R CB -0.317 29.614 30.300 -0.615 0.000 0.876 19 R HN 0.561 nan 8.270 nan 0.000 0.457 20 F N 1.515 121.501 119.950 0.059 0.000 2.558 20 F HA 0.176 4.703 4.527 0.000 0.000 0.298 20 F C 1.101 177.042 175.800 0.235 0.000 1.119 20 F CA -0.362 57.813 58.000 0.291 0.000 1.451 20 F CB -0.104 39.022 39.000 0.211 0.000 1.091 20 F HN -0.103 nan 8.300 nan 0.000 0.563 21 A N 0.342 123.254 122.820 0.154 0.000 2.429 21 A HA 0.488 4.808 4.320 0.000 0.000 0.242 21 A C 1.000 178.549 177.584 -0.058 0.000 1.088 21 A CA 0.576 52.678 52.037 0.109 0.000 0.784 21 A CB -0.879 18.171 19.000 0.084 0.000 1.038 21 A HN 0.989 nan 8.150 nan 0.000 0.501 22 G N -0.919 107.862 108.800 -0.033 0.000 2.428 22 G HA2 0.147 4.108 3.960 0.000 0.000 0.202 22 G HA3 0.147 4.108 3.960 0.000 0.000 0.202 22 G C -0.218 174.544 174.900 -0.229 0.000 1.247 22 G CA -0.185 44.819 45.100 -0.160 0.000 1.020 22 G HN 1.400 nan 8.290 nan 0.000 0.529 23 T N 0.654 114.984 114.554 -0.373 0.000 2.806 23 T HA 0.549 4.899 4.350 0.000 0.000 0.290 23 T C -0.872 173.465 174.700 -0.605 0.000 0.966 23 T CA 0.406 62.268 62.100 -0.398 0.000 1.060 23 T CB 0.929 69.572 68.868 -0.374 0.000 0.927 23 T HN 0.495 nan 8.240 nan 0.000 0.485 24 W N 2.346 123.428 121.300 -0.365 0.000 2.619 24 W HA 0.481 5.141 4.660 0.000 0.000 0.327 24 W C -1.085 175.318 176.519 -0.193 0.000 1.027 24 W CA -1.083 56.090 57.345 -0.287 0.000 1.233 24 W CB 1.146 30.269 29.460 -0.561 0.000 1.370 24 W HN 0.617 nan 8.180 nan 0.000 0.453 25 Y N 2.408 122.937 120.300 0.381 0.000 2.327 25 Y HA 0.513 5.063 4.550 0.001 0.000 0.336 25 Y C 0.686 176.906 175.900 0.533 0.000 1.035 25 Y CA -1.013 57.268 58.100 0.303 0.000 1.165 25 Y CB 1.020 39.474 38.460 -0.010 0.000 1.181 25 Y HN 0.454 nan 8.280 nan 0.000 0.494 26 A N 5.251 128.457 122.820 0.643 0.000 2.350 26 A HA 0.287 4.607 4.320 0.000 0.000 0.293 26 A C 0.794 178.647 177.584 0.449 0.000 1.231 26 A CA -0.460 51.825 52.037 0.413 0.000 0.883 26 A CB 0.149 19.234 19.000 0.142 0.000 1.133 26 A HN 0.934 nan 8.150 nan 0.000 0.533 27 M N 1.515 121.325 119.600 0.350 0.000 2.357 27 M HA 0.153 4.634 4.480 0.000 0.000 0.266 27 M C 0.913 177.346 176.300 0.222 0.000 1.095 27 M CA 1.235 56.693 55.300 0.263 0.000 1.156 27 M CB -0.565 32.107 32.600 0.120 0.000 1.365 27 M HN 0.788 nan 8.290 nan 0.000 0.447 28 A N 1.258 124.227 122.820 0.248 0.000 2.572 28 A HA 0.685 5.005 4.320 0.000 0.000 0.295 28 A C -0.932 176.841 177.584 0.315 0.000 1.072 28 A CA -0.725 51.461 52.037 0.248 0.000 0.691 28 A CB 1.872 20.999 19.000 0.213 0.000 1.291 28 A HN 0.295 nan 8.150 nan 0.000 0.404 29 K N 0.685 121.250 120.400 0.275 0.000 2.551 29 K HA 0.677 4.997 4.320 0.000 0.000 0.269 29 K C -1.444 175.083 176.600 -0.121 0.000 0.949 29 K CA -0.981 55.346 56.287 0.066 0.000 0.849 29 K CB 1.988 34.466 32.500 -0.037 0.000 1.411 29 K HN 0.415 nan 8.250 nan 0.000 0.432 30 K N 2.209 122.331 120.400 -0.464 0.000 2.323 30 K HA 0.236 4.556 4.320 0.000 0.000 0.259 30 K C -1.368 174.954 176.600 -0.464 0.000 0.947 30 K CA -0.375 55.554 56.287 -0.597 0.000 0.819 30 K CB 1.445 33.347 32.500 -0.997 0.000 1.109 30 K HN 0.744 nan 8.250 nan 0.000 0.429 31 D N 5.129 125.295 120.400 -0.389 0.000 2.264 31 D HA 0.368 5.008 4.640 0.000 0.000 0.249 31 D C -1.985 174.017 176.300 -0.497 0.000 1.070 31 D CA -1.274 52.416 54.000 -0.516 0.000 0.912 31 D CB 1.471 42.107 40.800 -0.272 0.000 1.193 31 D HN 0.352 nan 8.370 nan 0.000 0.427 32 P HA 0.204 nan 4.420 nan 0.000 0.301 32 P C -0.446 176.693 177.300 -0.269 0.000 1.309 32 P CA -0.608 62.257 63.100 -0.393 0.000 0.782 32 P CB 1.234 32.696 31.700 -0.397 0.000 1.282 33 E N -0.519 119.586 120.200 -0.158 0.000 2.383 33 E HA 0.377 4.727 4.350 0.000 0.000 0.264 33 E C 0.800 177.365 176.600 -0.059 0.000 1.050 33 E CA 0.502 56.848 56.400 -0.090 0.000 0.896 33 E CB -0.112 29.554 29.700 -0.056 0.000 0.982 33 E HN 0.816 nan 8.360 nan 0.000 0.424 34 G N 1.621 110.408 108.800 -0.022 0.000 2.632 34 G HA2 -0.272 3.688 3.960 0.000 0.000 0.224 34 G HA3 -0.272 3.688 3.960 0.000 0.000 0.224 34 G C -0.348 174.585 174.900 0.055 0.000 1.341 34 G CA -0.716 44.396 45.100 0.020 0.000 0.880 34 G HN 0.452 nan 8.290 nan 0.000 0.566 35 L N -0.134 121.144 121.223 0.093 0.000 2.453 35 L HA 0.599 4.940 4.340 0.000 0.000 0.272 35 L C 0.227 177.229 176.870 0.220 0.000 1.182 35 L CA 0.014 54.933 54.840 0.132 0.000 0.858 35 L CB 0.478 42.614 42.059 0.129 0.000 1.120 35 L HN 0.592 nan 8.230 nan 0.000 0.474 36 F N 2.414 122.352 119.950 -0.020 0.000 2.686 36 F HA 0.425 4.952 4.527 0.000 0.000 0.311 36 F C -0.751 175.038 175.800 -0.018 0.000 1.128 36 F CA -0.887 57.076 58.000 -0.062 0.000 0.946 36 F CB 1.206 40.134 39.000 -0.120 0.000 1.336 36 F HN 0.073 nan 8.300 nan 0.000 0.457 37 L N 4.033 124.878 121.223 -0.630 0.000 2.490 37 L HA 0.061 4.402 4.340 0.000 0.000 0.274 37 L C 0.703 177.472 176.870 -0.169 0.000 1.201 37 L CA 0.096 54.705 54.840 -0.385 0.000 0.869 37 L CB 0.440 42.222 42.059 -0.461 0.000 1.123 37 L HN 0.644 nan 8.230 nan 0.000 0.484 38 Q N 1.647 121.409 119.800 -0.063 0.000 2.388 38 Q HA 0.106 4.447 4.340 0.000 0.000 0.204 38 Q C -0.181 175.808 176.000 -0.017 0.000 0.946 38 Q CA 0.724 56.520 55.803 -0.011 0.000 0.880 38 Q CB 0.444 29.165 28.738 -0.028 0.000 0.997 38 Q HN 0.910 nan 8.270 nan 0.000 0.552 39 D N -2.326 118.042 120.400 -0.054 0.000 2.851 39 D HA 0.102 4.742 4.640 0.000 0.000 0.339 39 D C -0.718 175.514 176.300 -0.112 0.000 1.347 39 D CA -0.643 53.301 54.000 -0.094 0.000 0.888 39 D CB -0.112 40.622 40.800 -0.110 0.000 1.431 39 D HN -0.029 nan 8.370 nan 0.000 0.509 40 N N -0.782 117.777 118.700 -0.236 0.000 2.727 40 N HA -0.171 4.569 4.740 0.000 0.000 0.249 40 N C -0.632 174.904 175.510 0.043 0.000 1.048 40 N CA 0.620 53.608 53.050 -0.103 0.000 0.714 40 N CB -1.196 37.334 38.487 0.070 0.000 0.959 40 N HN 0.453 nan 8.380 nan 0.000 0.544 41 I N 1.066 121.655 120.570 0.032 0.000 2.312 41 I HA 0.234 4.404 4.170 0.000 0.000 0.291 41 I C 0.368 176.641 176.117 0.260 0.000 1.031 41 I CA -0.477 60.881 61.300 0.097 0.000 1.293 41 I CB 1.279 39.283 38.000 0.007 0.000 1.403 41 I HN -0.232 nan 8.210 nan 0.000 0.484 42 V N 5.742 125.738 119.914 0.136 0.000 2.577 42 V HA 0.710 4.830 4.120 0.000 0.000 0.303 42 V C 0.051 176.127 176.094 -0.031 0.000 1.042 42 V CA -0.608 61.718 62.300 0.043 0.000 0.872 42 V CB 1.651 33.446 31.823 -0.047 0.000 0.998 42 V HN 0.795 nan 8.190 nan 0.000 0.423 43 A N 3.270 126.073 122.820 -0.029 0.000 2.340 43 A HA 0.922 5.242 4.320 0.000 0.000 0.331 43 A C -0.607 176.952 177.584 -0.041 0.000 1.140 43 A CA -0.563 51.443 52.037 -0.052 0.000 0.801 43 A CB 1.585 20.587 19.000 0.004 0.000 1.234 43 A HN 0.834 nan 8.150 nan 0.000 0.469 44 E N 1.156 121.299 120.200 -0.096 0.000 2.235 44 E HA 0.569 4.919 4.350 0.000 0.000 0.252 44 E C -1.847 174.714 176.600 -0.064 0.000 0.886 44 E CA -0.176 56.193 56.400 -0.052 0.000 0.767 44 E CB 0.335 29.981 29.700 -0.091 0.000 1.205 44 E HN 0.387 nan 8.360 nan 0.000 0.421 45 F N 1.916 121.853 119.950 -0.021 0.000 2.385 45 F HA 0.596 5.123 4.527 0.000 0.000 0.336 45 F C 0.485 176.296 175.800 0.018 0.000 1.100 45 F CA -0.138 57.880 58.000 0.032 0.000 1.116 45 F CB 1.819 40.883 39.000 0.108 0.000 1.166 45 F HN 0.272 nan 8.300 nan 0.000 0.511 46 S N 0.855 116.661 115.700 0.177 0.000 2.588 46 S HA 0.816 5.286 4.470 0.000 0.000 0.275 46 S C -1.422 173.258 174.600 0.132 0.000 1.130 46 S CA -0.811 57.459 58.200 0.117 0.000 0.855 46 S CB 2.333 65.570 63.200 0.062 0.000 1.116 46 S HN 0.264 nan 8.310 nan 0.000 0.472 47 V N 2.639 122.612 119.914 0.099 0.000 2.623 47 V HA 0.389 4.509 4.120 0.000 0.000 0.304 47 V C -0.781 175.352 176.094 0.065 0.000 1.054 47 V CA -0.976 61.379 62.300 0.092 0.000 0.882 47 V CB 1.845 33.709 31.823 0.069 0.000 1.002 47 V HN 1.021 nan 8.190 nan 0.000 0.424 48 D N 3.168 123.615 120.400 0.077 0.000 2.478 48 D HA 0.156 4.796 4.640 0.000 0.000 0.269 48 D C 1.249 177.549 176.300 -0.000 0.000 1.232 48 D CA -0.329 53.702 54.000 0.052 0.000 1.059 48 D CB 0.578 41.437 40.800 0.097 0.000 1.104 48 D HN 0.583 nan 8.370 nan 0.000 0.566 49 E N -0.017 120.181 120.200 -0.004 0.000 2.204 49 E HA -0.246 4.104 4.350 0.000 0.000 0.195 49 E C 0.361 176.919 176.600 -0.069 0.000 0.990 49 E CA 1.074 57.459 56.400 -0.025 0.000 0.821 49 E CB -0.713 28.984 29.700 -0.006 0.000 0.750 49 E HN 0.537 nan 8.360 nan 0.000 0.477 50 N N 0.017 118.632 118.700 -0.141 0.000 2.268 50 N HA 0.186 4.926 4.740 0.000 0.000 0.204 50 N C 0.525 175.780 175.510 -0.425 0.000 1.124 50 N CA 0.440 53.323 53.050 -0.279 0.000 0.838 50 N CB 1.060 39.355 38.487 -0.320 0.000 0.994 50 N HN 0.379 nan 8.380 nan 0.000 0.489 51 G N 0.416 109.069 108.800 -0.245 0.000 2.157 51 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 51 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 51 G C -0.444 174.439 174.900 -0.029 0.000 0.979 51 G CA -0.286 44.744 45.100 -0.116 0.000 0.650 51 G HN 0.549 nan 8.290 nan 0.000 0.529 52 H N -0.212 118.928 119.070 0.116 0.000 2.742 52 H HA 0.519 5.076 4.556 0.001 0.000 0.302 52 H C 0.737 176.152 175.328 0.144 0.000 1.069 52 H CA -0.124 56.011 56.048 0.145 0.000 1.446 52 H CB 0.921 30.760 29.762 0.128 0.000 1.462 52 H HN 0.366 nan 8.280 nan 0.000 0.499 53 M N 3.459 123.230 119.600 0.286 0.000 2.249 53 M HA 0.273 4.753 4.480 0.000 0.000 0.351 53 M C -0.518 176.001 176.300 0.364 0.000 1.180 53 M CA -0.110 55.316 55.300 0.211 0.000 1.127 53 M CB 0.462 33.046 32.600 -0.028 0.000 1.546 53 M HN 0.754 nan 8.290 nan 0.000 0.461 54 S N 3.065 118.942 115.700 0.296 0.000 2.671 54 S HA 1.002 5.472 4.470 0.000 0.000 0.277 54 S C -1.321 173.331 174.600 0.086 0.000 1.165 54 S CA -0.737 57.616 58.200 0.255 0.000 0.822 54 S CB 1.831 65.089 63.200 0.097 0.000 1.150 54 S HN 1.032 nan 8.310 nan 0.000 0.479 55 A N 0.727 123.487 122.820 -0.101 0.000 2.594 55 A HA 0.890 5.210 4.320 0.000 0.000 0.295 55 A C -0.304 177.088 177.584 -0.320 0.000 1.071 55 A CA -0.399 51.419 52.037 -0.364 0.000 0.685 55 A CB 1.197 19.667 19.000 -0.883 0.000 1.285 55 A HN 1.699 nan 8.150 nan 0.000 0.405 56 T N -1.110 113.274 114.554 -0.284 0.000 2.940 56 T HA 0.910 5.260 4.350 0.000 0.000 0.288 56 T C -0.231 174.332 174.700 -0.228 0.000 1.033 56 T CA -0.106 61.848 62.100 -0.243 0.000 1.033 56 T CB 1.769 70.536 68.868 -0.168 0.000 1.079 56 T HN 2.278 nan 8.240 nan 0.000 0.496 57 A N 1.596 124.300 122.820 -0.193 0.000 2.520 57 A HA 0.739 5.059 4.320 0.000 0.000 0.298 57 A C -0.914 176.602 177.584 -0.112 0.000 1.051 57 A CA -1.063 50.885 52.037 -0.148 0.000 0.690 57 A CB 1.465 20.371 19.000 -0.157 0.000 1.281 57 A HN 0.827 nan 8.150 nan 0.000 0.402 58 K N 0.324 120.680 120.400 -0.073 0.000 2.203 58 K HA 0.763 5.083 4.320 0.000 0.000 0.251 58 K C -0.118 176.468 176.600 -0.023 0.000 0.944 58 K CA -0.422 55.842 56.287 -0.039 0.000 0.829 58 K CB 2.495 34.988 32.500 -0.012 0.000 1.125 58 K HN 1.183 nan 8.250 nan 0.000 0.430 59 G N 1.076 109.869 108.800 -0.012 0.000 2.547 59 G HA2 0.226 4.186 3.960 0.000 0.000 0.291 59 G HA3 0.226 4.186 3.960 0.000 0.000 0.291 59 G C -1.808 173.109 174.900 0.028 0.000 1.471 59 G CA -0.903 44.197 45.100 -0.001 0.000 0.798 59 G HN 0.504 nan 8.290 nan 0.000 0.504 60 R N -0.216 120.308 120.500 0.039 0.000 2.438 60 R HA 0.619 4.959 4.340 0.000 0.000 0.287 60 R C -0.905 175.395 176.300 0.001 0.000 1.077 60 R CA -0.368 55.762 56.100 0.050 0.000 1.034 60 R CB 1.319 31.592 30.300 -0.045 0.000 0.993 60 R HN 0.595 nan 8.270 nan 0.000 0.459 61 V N 4.517 124.454 119.914 0.037 0.000 2.841 61 V HA 0.480 4.600 4.120 0.000 0.000 0.310 61 V C -1.248 174.885 176.094 0.064 0.000 1.090 61 V CA -0.962 61.362 62.300 0.040 0.000 0.930 61 V CB 2.014 33.876 31.823 0.064 0.000 1.014 61 V HN 0.886 nan 8.190 nan 0.000 0.425 62 R N 5.767 126.299 120.500 0.053 0.000 2.338 62 R HA 0.568 4.909 4.340 0.000 0.000 0.317 62 R C -1.004 175.363 176.300 0.112 0.000 0.968 62 R CA -0.747 55.392 56.100 0.065 0.000 0.849 62 R CB 1.103 31.414 30.300 0.018 0.000 1.128 62 R HN 0.669 nan 8.270 nan 0.000 0.448 63 L N 4.429 125.754 121.223 0.170 0.000 2.466 63 L HA 0.004 4.345 4.340 0.000 0.000 0.257 63 L C 1.862 178.800 176.870 0.113 0.000 1.189 63 L CA -0.008 54.927 54.840 0.158 0.000 0.813 63 L CB 0.048 42.215 42.059 0.179 0.000 1.118 63 L HN 0.750 nan 8.230 nan 0.000 0.471 64 L N 2.278 123.551 121.223 0.084 0.000 2.230 64 L HA -0.266 4.075 4.340 0.000 0.000 0.217 64 L C 1.287 178.188 176.870 0.051 0.000 1.090 64 L CA 1.943 56.817 54.840 0.057 0.000 0.771 64 L CB -0.937 41.147 42.059 0.042 0.000 0.892 64 L HN 0.756 nan 8.230 nan 0.000 0.438 65 N N -0.451 118.286 118.700 0.062 0.000 2.251 65 N HA 0.011 4.751 4.740 0.000 0.000 0.217 65 N C 0.948 176.529 175.510 0.119 0.000 1.124 65 N CA 0.593 53.681 53.050 0.064 0.000 0.843 65 N CB 0.024 38.523 38.487 0.021 0.000 1.024 65 N HN 0.371 nan 8.380 nan 0.000 0.501 66 N N -0.339 118.435 118.700 0.124 0.000 2.965 66 N HA -0.228 4.512 4.740 0.000 0.000 0.232 66 N C -0.923 174.692 175.510 0.175 0.000 0.913 66 N CA 0.352 53.474 53.050 0.119 0.000 0.981 66 N CB -1.523 37.021 38.487 0.096 0.000 1.077 66 N HN 0.469 nan 8.380 nan 0.000 0.589 67 W N 2.807 124.103 121.300 -0.006 0.000 2.655 67 W HA 0.227 4.888 4.660 0.000 0.000 0.333 67 W C -0.543 175.991 176.519 0.026 0.000 1.382 67 W CA 0.227 57.572 57.345 -0.001 0.000 1.398 67 W CB 0.205 29.644 29.460 -0.036 0.000 1.481 67 W HN 0.080 nan 8.180 nan 0.000 0.526 68 D N 4.195 124.463 120.400 -0.220 0.000 2.308 68 D HA 0.252 4.893 4.640 0.000 0.000 0.251 68 D C -0.163 176.059 176.300 -0.131 0.000 1.127 68 D CA 0.281 54.202 54.000 -0.132 0.000 0.876 68 D CB 1.772 42.486 40.800 -0.143 0.000 1.176 68 D HN 0.205 nan 8.370 nan 0.000 0.446 69 V N -0.302 119.654 119.914 0.069 0.000 3.007 69 V HA 0.508 4.628 4.120 0.000 0.000 0.311 69 V C -0.503 175.709 176.094 0.196 0.000 1.120 69 V CA -0.972 61.418 62.300 0.150 0.000 0.980 69 V CB 1.698 33.708 31.823 0.312 0.000 1.033 69 V HN 0.535 nan 8.190 nan 0.000 0.429 70 c N 3.816 122.513 118.600 0.161 0.000 2.281 70 c HA 0.793 5.363 4.570 0.000 0.000 0.336 70 c C 1.079 175.218 174.090 0.082 0.000 1.217 70 c CA 0.097 56.498 56.329 0.120 0.000 1.730 70 c CB -0.524 42.017 42.510 0.051 0.000 2.338 70 c HN 1.208 nan 8.230 nan 0.000 0.521 71 A N 3.402 126.257 122.820 0.058 0.000 2.409 71 A HA 0.453 4.773 4.320 0.000 0.000 0.262 71 A C -0.222 177.343 177.584 -0.031 0.000 1.113 71 A CA 0.074 52.115 52.037 0.007 0.000 0.790 71 A CB 0.190 19.187 19.000 -0.005 0.000 1.046 71 A HN 0.807 nan 8.150 nan 0.000 0.496 72 D N 2.963 123.329 120.400 -0.057 0.000 2.460 72 D HA 0.464 5.104 4.640 0.000 0.000 0.232 72 D C -0.346 175.884 176.300 -0.116 0.000 1.079 72 D CA -0.013 53.942 54.000 -0.075 0.000 0.864 72 D CB 0.816 41.581 40.800 -0.057 0.000 1.048 72 D HN 0.329 nan 8.370 nan 0.000 0.523 73 M N 1.418 120.927 119.600 -0.152 0.000 2.598 73 M HA 0.539 5.019 4.480 0.000 0.000 0.317 73 M C -0.358 175.738 176.300 -0.340 0.000 1.201 73 M CA -1.113 54.057 55.300 -0.217 0.000 0.971 73 M CB 1.836 34.330 32.600 -0.176 0.000 1.657 73 M HN -0.062 nan 8.290 nan 0.000 0.470 74 V N 0.363 119.929 119.914 -0.580 0.000 2.709 74 V HA 0.906 5.027 4.120 0.000 0.000 0.308 74 V C 0.058 175.588 176.094 -0.939 0.000 1.062 74 V CA -0.775 61.038 62.300 -0.812 0.000 0.901 74 V CB 2.107 33.243 31.823 -1.145 0.000 1.003 74 V HN 1.009 nan 8.190 nan 0.000 0.425 75 G N 1.408 109.792 108.800 -0.695 0.000 2.591 75 G HA2 0.718 4.678 3.960 0.000 0.000 0.306 75 G HA3 0.718 4.678 3.960 0.000 0.000 0.306 75 G C -0.628 173.917 174.900 -0.592 0.000 1.334 75 G CA -0.445 44.260 45.100 -0.658 0.000 0.981 75 G HN 0.798 nan 8.290 nan 0.000 0.491 76 T N -1.008 113.265 114.554 -0.469 0.000 2.841 76 T HA 0.726 5.076 4.350 0.000 0.000 0.283 76 T C -0.958 173.546 174.700 -0.328 0.000 1.000 76 T CA -0.700 61.267 62.100 -0.221 0.000 0.977 76 T CB 1.378 70.288 68.868 0.071 0.000 0.979 76 T HN 0.215 nan 8.240 nan 0.000 0.446 77 F N 1.107 121.096 119.950 0.065 0.000 2.458 77 F HA 0.543 5.071 4.527 0.000 0.000 0.336 77 F C 0.823 176.773 175.800 0.251 0.000 1.114 77 F CA -0.787 57.289 58.000 0.127 0.000 0.987 77 F CB 2.136 41.091 39.000 -0.074 0.000 1.130 77 F HN 0.531 nan 8.300 nan 0.000 0.458 78 T N 2.355 117.192 114.554 0.471 0.000 2.771 78 T HA 0.285 4.635 4.350 0.000 0.000 0.281 78 T C -0.716 174.269 174.700 0.476 0.000 0.982 78 T CA -0.801 61.535 62.100 0.392 0.000 0.978 78 T CB 0.678 69.691 68.868 0.242 0.000 0.930 78 T HN 0.384 nan 8.240 nan 0.000 0.447 79 D N 2.287 122.925 120.400 0.397 0.000 2.362 79 D HA 0.428 5.068 4.640 0.000 0.000 0.242 79 D C 0.913 177.242 176.300 0.047 0.000 1.132 79 D CA 0.099 54.215 54.000 0.194 0.000 0.907 79 D CB 0.733 41.653 40.800 0.200 0.000 1.195 79 D HN 0.594 nan 8.370 nan 0.000 0.429 80 T N -2.601 111.888 114.554 -0.107 0.000 2.724 80 T HA 0.321 4.671 4.350 0.000 0.000 0.274 80 T C 0.900 175.544 174.700 -0.093 0.000 0.984 80 T CA -0.776 61.283 62.100 -0.069 0.000 1.024 80 T CB 0.937 69.763 68.868 -0.070 0.000 1.320 80 T HN 0.452 nan 8.240 nan 0.000 0.555 81 E N -0.128 120.029 120.200 -0.072 0.000 2.333 81 E HA -0.070 4.281 4.350 0.000 0.000 0.198 81 E C 0.249 176.784 176.600 -0.108 0.000 1.007 81 E CA 0.771 57.130 56.400 -0.068 0.000 0.845 81 E CB -0.003 29.668 29.700 -0.048 0.000 0.766 81 E HN 0.569 nan 8.360 nan 0.000 0.507 82 D N 0.518 120.814 120.400 -0.175 0.000 2.303 82 D HA 0.133 4.773 4.640 0.000 0.000 0.236 82 D C -1.908 174.232 176.300 -0.267 0.000 1.068 82 D CA -2.803 51.068 54.000 -0.215 0.000 0.830 82 D CB 1.770 42.393 40.800 -0.295 0.000 1.109 82 D HN -0.215 nan 8.370 nan 0.000 0.496 83 P HA -0.023 nan 4.420 nan 0.000 0.223 83 P C 0.518 177.738 177.300 -0.133 0.000 1.144 83 P CA 0.678 63.715 63.100 -0.106 0.000 0.783 83 P CB 0.354 32.082 31.700 0.048 0.000 0.771 84 A N -1.536 121.143 122.820 -0.236 0.000 2.308 84 A HA 0.122 4.442 4.320 0.000 0.000 0.217 84 A C 0.722 178.053 177.584 -0.421 0.000 1.216 84 A CA 0.234 52.071 52.037 -0.333 0.000 0.864 84 A CB -0.235 18.597 19.000 -0.281 0.000 0.902 84 A HN 0.087 nan 8.150 nan 0.000 0.499 85 K N -0.007 120.037 120.400 -0.592 0.000 2.358 85 K HA 0.614 4.935 4.320 0.000 0.000 0.260 85 K C -1.656 174.700 176.600 -0.406 0.000 0.956 85 K CA -0.193 55.820 56.287 -0.457 0.000 0.834 85 K CB 1.346 33.431 32.500 -0.691 0.000 1.102 85 K HN 0.232 nan 8.250 nan 0.000 0.431 86 F N 1.055 121.198 119.950 0.322 0.000 2.598 86 F HA 0.437 4.964 4.527 0.000 0.000 0.327 86 F C 0.378 176.431 175.800 0.421 0.000 1.057 86 F CA -1.143 57.080 58.000 0.372 0.000 0.957 86 F CB 1.308 40.592 39.000 0.473 0.000 1.278 86 F HN -0.005 nan 8.300 nan 0.000 0.484 87 K N 2.322 123.035 120.400 0.522 0.000 2.213 87 K HA 0.397 4.717 4.320 0.000 0.000 0.270 87 K C -0.960 175.842 176.600 0.337 0.000 1.002 87 K CA -0.311 56.208 56.287 0.386 0.000 0.868 87 K CB 1.808 34.465 32.500 0.261 0.000 1.093 87 K HN 0.707 nan 8.250 nan 0.000 0.454 88 M N 3.551 123.301 119.600 0.250 0.000 2.072 88 M HA 0.189 4.669 4.480 0.000 0.000 0.331 88 M C -0.464 175.887 176.300 0.085 0.000 1.004 88 M CA -0.546 54.726 55.300 -0.046 0.000 0.952 88 M CB 0.732 33.264 32.600 -0.113 0.000 1.511 88 M HN 0.348 nan 8.290 nan 0.000 0.422 89 K N 5.296 125.717 120.400 0.034 0.000 2.234 89 K HA 0.334 4.654 4.320 0.000 0.000 0.282 89 K C -1.828 174.876 176.600 0.174 0.000 1.039 89 K CA -0.252 56.119 56.287 0.140 0.000 0.928 89 K CB 0.698 33.304 32.500 0.178 0.000 1.039 89 K HN 0.667 nan 8.250 nan 0.000 0.470 90 Y N 1.517 121.893 120.300 0.126 0.000 2.588 90 Y HA 0.728 5.278 4.550 0.000 0.000 0.343 90 Y C -1.506 174.537 175.900 0.239 0.000 1.065 90 Y CA -1.315 56.759 58.100 -0.044 0.000 1.038 90 Y CB 0.847 39.224 38.460 -0.139 0.000 1.297 90 Y HN 0.741 nan 8.280 nan 0.000 0.467 91 W N 0.599 121.914 121.300 0.025 0.000 2.959 91 W HA 0.862 5.522 4.660 0.000 0.000 0.358 91 W C -1.262 175.258 176.519 0.002 0.000 1.228 91 W CA -1.716 55.601 57.345 -0.046 0.000 1.183 91 W CB 0.963 30.363 29.460 -0.100 0.000 1.467 91 W HN 0.882 nan 8.180 nan 0.000 0.578 92 G N 0.236 109.134 108.800 0.162 0.000 2.441 92 G HA2 0.446 4.406 3.960 0.000 0.000 0.334 92 G HA3 0.446 4.406 3.960 0.000 0.000 0.334 92 G C -0.167 174.782 174.900 0.083 0.000 1.161 92 G CA -0.645 44.459 45.100 0.006 0.000 0.935 92 G HN 0.676 nan 8.290 nan 0.000 0.488 93 V N 1.050 120.958 119.914 -0.010 0.000 2.332 93 V HA -0.044 4.076 4.120 0.000 0.000 0.248 93 V C 2.040 178.113 176.094 -0.034 0.000 1.055 93 V CA 2.086 64.395 62.300 0.015 0.000 1.038 93 V CB -0.764 31.049 31.823 -0.016 0.000 0.651 93 V HN 0.823 nan 8.190 nan 0.000 0.450 94 A N 0.156 122.876 122.820 -0.167 0.000 2.328 94 A HA 0.405 4.725 4.320 0.000 0.000 0.284 94 A C 1.507 178.891 177.584 -0.334 0.000 1.160 94 A CA 0.386 52.233 52.037 -0.316 0.000 0.818 94 A CB 0.636 19.206 19.000 -0.717 0.000 1.087 94 A HN 0.505 nan 8.150 nan 0.000 0.504 95 S N 1.927 117.541 115.700 -0.143 0.000 2.442 95 S HA -0.178 4.292 4.470 0.000 0.000 0.236 95 S C 1.263 175.855 174.600 -0.013 0.000 1.007 95 S CA 1.638 59.815 58.200 -0.039 0.000 0.965 95 S CB -0.748 62.472 63.200 0.033 0.000 0.773 95 S HN 1.122 nan 8.310 nan 0.000 0.504 96 F N 1.175 121.160 119.950 0.058 0.000 2.710 96 F HA 0.480 5.007 4.527 0.001 0.000 0.298 96 F C 0.519 176.362 175.800 0.071 0.000 1.137 96 F CA -1.050 56.981 58.000 0.053 0.000 1.444 96 F CB -0.769 38.258 39.000 0.046 0.000 1.111 96 F HN 0.021 nan 8.300 nan 0.000 0.580 97 L N 1.789 122.862 121.223 -0.250 0.000 2.461 97 L HA 0.081 4.421 4.340 0.000 0.000 0.272 97 L C 0.890 177.799 176.870 0.065 0.000 1.197 97 L CA -0.165 54.641 54.840 -0.058 0.000 0.836 97 L CB 0.275 42.227 42.059 -0.179 0.000 1.105 97 L HN 0.225 nan 8.230 nan 0.000 0.477 98 Q N 2.387 122.268 119.800 0.134 0.000 2.333 98 Q HA 0.036 4.376 4.340 0.000 0.000 0.299 98 Q C -0.995 175.078 176.000 0.121 0.000 1.067 98 Q CA 0.725 56.624 55.803 0.160 0.000 0.943 98 Q CB 0.595 29.482 28.738 0.248 0.000 1.233 98 Q HN 0.447 nan 8.270 nan 0.000 0.401 99 K N 1.353 121.726 120.400 -0.044 0.000 2.328 99 K HA 0.839 5.159 4.320 0.000 0.000 0.246 99 K C -0.513 175.749 176.600 -0.563 0.000 0.955 99 K CA -0.616 55.484 56.287 -0.311 0.000 0.817 99 K CB 2.174 34.600 32.500 -0.124 0.000 1.208 99 K HN 0.804 nan 8.250 nan 0.000 0.432 100 G N 0.649 108.802 108.800 -1.077 0.000 2.427 100 G HA2 0.239 4.200 3.960 0.000 0.000 0.306 100 G HA3 0.239 4.200 3.960 0.000 0.000 0.306 100 G C -1.913 172.785 174.900 -0.336 0.000 1.280 100 G CA -0.621 44.124 45.100 -0.593 0.000 0.837 100 G HN 0.456 nan 8.290 nan 0.000 0.482 101 N N 0.486 119.225 118.700 0.066 0.000 2.581 101 N HA 0.475 5.215 4.740 0.000 0.000 0.279 101 N C -1.969 173.694 175.510 0.255 0.000 1.124 101 N CA -0.458 52.694 53.050 0.171 0.000 0.833 101 N CB 1.664 40.209 38.487 0.097 0.000 1.338 101 N HN 0.334 nan 8.380 nan 0.000 0.533 102 D N 0.898 121.502 120.400 0.339 0.000 2.350 102 D HA 0.253 4.893 4.640 0.000 0.000 0.245 102 D C -0.584 175.852 176.300 0.226 0.000 1.036 102 D CA -0.279 53.885 54.000 0.274 0.000 0.848 102 D CB 1.404 42.414 40.800 0.351 0.000 1.307 102 D HN 0.381 nan 8.370 nan 0.000 0.469 103 D N 0.366 120.831 120.400 0.107 0.000 2.478 103 D HA 0.017 4.657 4.640 0.000 0.000 0.234 103 D C -0.152 176.256 176.300 0.180 0.000 1.154 103 D CA 0.854 54.923 54.000 0.115 0.000 0.874 103 D CB 0.312 40.966 40.800 -0.243 0.000 1.198 103 D HN 0.344 nan 8.370 nan 0.000 0.455 104 H N 1.099 120.376 119.070 0.344 0.000 3.172 104 H HA 0.289 4.845 4.556 0.000 0.000 0.322 104 H C -1.457 174.253 175.328 0.635 0.000 1.003 104 H CA -0.764 55.539 56.048 0.425 0.000 1.466 104 H CB 0.339 30.467 29.762 0.611 0.000 1.673 104 H HN 0.200 nan 8.280 nan 0.000 0.512 105 W N 6.095 127.385 121.300 -0.016 0.000 2.529 105 W HA 0.355 5.016 4.660 0.001 0.000 0.321 105 W C -0.877 175.536 176.519 -0.177 0.000 1.047 105 W CA -1.251 56.088 57.345 -0.010 0.000 1.216 105 W CB 1.005 30.513 29.460 0.079 0.000 1.357 105 W HN 0.441 nan 8.180 nan 0.000 0.489 106 I N 6.133 126.629 120.570 -0.123 0.000 2.281 106 I HA 0.004 4.174 4.170 0.000 0.000 0.293 106 I C 1.141 177.136 176.117 -0.203 0.000 1.085 106 I CA -0.526 60.556 61.300 -0.363 0.000 1.257 106 I CB 0.132 37.548 38.000 -0.974 0.000 1.430 106 I HN 0.346 nan 8.210 nan 0.000 0.489 107 I N 3.269 123.794 120.570 -0.075 0.000 2.286 107 I HA -0.055 4.115 4.170 0.000 0.000 0.245 107 I C 0.798 176.879 176.117 -0.060 0.000 1.104 107 I CA 1.378 62.654 61.300 -0.040 0.000 1.397 107 I CB -0.455 37.536 38.000 -0.016 0.000 1.072 107 I HN 0.526 nan 8.210 nan 0.000 0.417 108 D N -1.340 119.023 120.400 -0.062 0.000 2.623 108 D HA 0.437 5.077 4.640 0.000 0.000 0.241 108 D C -1.024 175.133 176.300 -0.238 0.000 1.241 108 D CA -0.137 53.828 54.000 -0.058 0.000 0.788 108 D CB 2.223 43.090 40.800 0.111 0.000 1.413 108 D HN -0.037 nan 8.370 nan 0.000 0.429 109 T N 0.015 114.298 114.554 -0.452 0.000 2.893 109 T HA 0.354 4.705 4.350 0.000 0.000 0.337 109 T C -1.237 172.979 174.700 -0.808 0.000 1.587 109 T CA -0.425 61.151 62.100 -0.874 0.000 1.066 109 T CB 1.014 69.559 68.868 -0.539 0.000 1.414 109 T HN 0.403 nan 8.240 nan 0.000 0.488 110 D N 1.218 121.131 120.400 -0.811 0.000 2.433 110 D HA 0.151 4.791 4.640 0.000 0.000 0.211 110 D C 0.735 177.052 176.300 0.028 0.000 1.114 110 D CA 0.048 53.907 54.000 -0.237 0.000 0.837 110 D CB -0.192 40.633 40.800 0.041 0.000 0.984 110 D HN 0.670 nan 8.370 nan 0.000 0.505 111 Y N -0.479 119.896 120.300 0.125 0.000 3.717 111 Y HA -0.275 4.275 4.550 0.001 0.000 0.389 111 Y C 1.342 177.321 175.900 0.132 0.000 1.263 111 Y CA 1.424 59.671 58.100 0.245 0.000 2.057 111 Y CB -1.496 37.044 38.460 0.132 0.000 0.874 111 Y HN 0.116 nan 8.280 nan 0.000 0.450 112 E N -0.872 119.460 120.200 0.221 0.000 2.452 112 E HA 0.187 4.537 4.350 0.000 0.000 0.197 112 E C 1.488 178.152 176.600 0.106 0.000 1.022 112 E CA 1.206 57.660 56.400 0.090 0.000 0.890 112 E CB 0.362 30.119 29.700 0.095 0.000 0.918 112 E HN 0.578 nan 8.360 nan 0.000 0.496 113 T N -1.169 113.532 114.554 0.244 0.000 3.340 113 T HA 0.226 4.576 4.350 0.000 0.000 0.272 113 T C -0.347 174.747 174.700 0.656 0.000 0.965 113 T CA -0.068 62.259 62.100 0.377 0.000 1.040 113 T CB 0.382 69.482 68.868 0.387 0.000 1.183 113 T HN 0.158 nan 8.240 nan 0.000 0.478 114 F N 0.873 121.095 119.950 0.453 0.000 2.643 114 F HA 0.920 5.447 4.527 0.001 0.000 0.314 114 F C -1.508 174.432 175.800 0.232 0.000 1.096 114 F CA -1.999 56.252 58.000 0.417 0.000 0.953 114 F CB 1.118 40.043 39.000 -0.125 0.000 1.345 114 F HN 0.117 nan 8.300 nan 0.000 0.468 115 A N 1.360 124.198 122.820 0.030 0.000 2.515 115 A HA 0.772 5.092 4.320 0.000 0.000 0.298 115 A C -2.112 175.574 177.584 0.170 0.000 1.059 115 A CA -0.841 51.084 52.037 -0.188 0.000 0.698 115 A CB 1.748 20.445 19.000 -0.504 0.000 1.289 115 A HN 0.964 nan 8.150 nan 0.000 0.404 116 V N 2.944 122.933 119.914 0.125 0.000 2.378 116 V HA 0.484 4.604 4.120 0.000 0.000 0.288 116 V C -0.053 176.102 176.094 0.101 0.000 1.016 116 V CA -0.532 61.856 62.300 0.146 0.000 0.840 116 V CB 1.348 33.243 31.823 0.120 0.000 0.994 116 V HN 0.938 nan 8.190 nan 0.000 0.431 117 Q N 3.850 123.750 119.800 0.167 0.000 2.204 117 Q HA 0.526 4.866 4.340 0.000 0.000 0.254 117 Q C -2.077 174.010 176.000 0.145 0.000 0.981 117 Q CA -0.566 55.309 55.803 0.119 0.000 0.897 117 Q CB 2.616 31.505 28.738 0.251 0.000 1.273 117 Q HN 0.720 nan 8.270 nan 0.000 0.464 118 Y N -0.215 120.014 120.300 -0.118 0.000 2.552 118 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 118 Y C -1.695 173.951 175.900 -0.423 0.000 1.094 118 Y CA -0.438 57.533 58.100 -0.215 0.000 1.028 118 Y CB 2.098 40.493 38.460 -0.108 0.000 1.321 118 Y HN 0.580 nan 8.280 nan 0.000 0.456 119 S N 4.559 119.488 115.700 -1.286 0.000 2.677 119 S HA 0.469 4.940 4.470 0.000 0.000 0.283 119 S C -1.767 172.010 174.600 -1.370 0.000 1.159 119 S CA -0.527 56.919 58.200 -1.256 0.000 1.001 119 S CB 0.628 63.015 63.200 -1.355 0.000 1.032 119 S HN 0.897 nan 8.310 nan 0.000 0.487 120 c N 6.143 124.128 118.600 -1.025 0.000 2.273 120 c HA 0.579 5.149 4.570 0.000 0.000 0.328 120 c C 1.396 175.277 174.090 -0.348 0.000 1.275 120 c CA -0.473 55.502 56.329 -0.591 0.000 1.704 120 c CB -0.444 41.874 42.510 -0.319 0.000 2.326 120 c HN 1.113 nan 8.230 nan 0.000 0.517 121 R N 2.478 122.841 120.500 -0.229 0.000 2.280 121 R HA 0.281 4.622 4.340 0.000 0.000 0.195 121 R C -0.612 175.651 176.300 -0.061 0.000 0.935 121 R CA 0.194 56.236 56.100 -0.097 0.000 1.033 121 R CB 0.227 30.512 30.300 -0.026 0.000 0.964 121 R HN 0.562 nan 8.270 nan 0.000 0.489 122 L N 0.580 121.759 121.223 -0.074 0.000 2.588 122 L HA 0.329 4.669 4.340 0.000 0.000 0.263 122 L C -1.548 175.296 176.870 -0.043 0.000 0.935 122 L CA -0.439 54.375 54.840 -0.043 0.000 0.891 122 L CB 1.758 43.798 42.059 -0.031 0.000 1.318 122 L HN -0.135 nan 8.230 nan 0.000 0.409 123 L N 4.566 125.771 121.223 -0.030 0.000 2.326 123 L HA 0.443 4.783 4.340 0.000 0.000 0.278 123 L C 0.462 177.321 176.870 -0.019 0.000 1.092 123 L CA -0.582 54.242 54.840 -0.026 0.000 0.810 123 L CB 0.838 42.885 42.059 -0.020 0.000 1.153 123 L HN 0.658 nan 8.230 nan 0.000 0.439 124 N N 1.852 120.541 118.700 -0.019 0.000 2.399 124 N HA 0.108 4.848 4.740 0.000 0.000 0.250 124 N C 1.116 176.617 175.510 -0.014 0.000 1.272 124 N CA -0.223 52.819 53.050 -0.015 0.000 0.928 124 N CB 1.063 39.542 38.487 -0.013 0.000 1.158 124 N HN 0.541 nan 8.380 nan 0.000 0.463 125 L N 0.232 121.449 121.223 -0.011 0.000 2.191 125 L HA -0.190 4.151 4.340 0.000 0.000 0.212 125 L C 1.279 178.141 176.870 -0.012 0.000 1.103 125 L CA 1.118 55.952 54.840 -0.010 0.000 0.769 125 L CB -0.424 41.631 42.059 -0.007 0.000 0.908 125 L HN 0.576 nan 8.230 nan 0.000 0.438 126 D N -0.839 119.553 120.400 -0.014 0.000 2.328 126 D HA 0.048 4.688 4.640 0.000 0.000 0.226 126 D C 1.460 177.743 176.300 -0.028 0.000 1.066 126 D CA 0.722 54.712 54.000 -0.018 0.000 0.861 126 D CB 0.246 41.037 40.800 -0.014 0.000 0.912 126 D HN 0.245 nan 8.370 nan 0.000 0.521 127 G N 0.079 108.860 108.800 -0.032 0.000 2.199 127 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 127 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 127 G C 0.591 175.446 174.900 -0.075 0.000 0.982 127 G CA 0.552 45.622 45.100 -0.050 0.000 0.632 127 G HN 0.797 nan 8.290 nan 0.000 0.529 128 T N -2.000 112.522 114.554 -0.052 0.000 2.766 128 T HA 0.459 4.809 4.350 0.000 0.000 0.295 128 T C 0.851 175.542 174.700 -0.016 0.000 1.024 128 T CA 0.080 62.157 62.100 -0.039 0.000 1.018 128 T CB 1.769 70.635 68.868 -0.002 0.000 1.002 128 T HN 1.047 nan 8.240 nan 0.000 0.532 129 c N 1.590 120.208 118.600 0.030 0.000 2.415 129 c HA 0.697 5.267 4.570 0.000 0.000 0.369 129 c C 1.638 175.732 174.090 0.005 0.000 1.279 129 c CA -0.009 56.337 56.329 0.028 0.000 1.886 129 c CB -1.023 41.553 42.510 0.110 0.000 2.468 129 c HN 1.038 nan 8.230 nan 0.000 0.553 130 A N 3.281 126.088 122.820 -0.021 0.000 2.132 130 A HA 0.214 4.534 4.320 0.000 0.000 0.213 130 A C 0.377 177.933 177.584 -0.046 0.000 1.154 130 A CA 0.833 52.854 52.037 -0.027 0.000 0.753 130 A CB -0.054 18.931 19.000 -0.025 0.000 0.826 130 A HN 0.879 nan 8.150 nan 0.000 0.469 131 D N -0.456 119.903 120.400 -0.069 0.000 2.354 131 D HA 0.368 5.009 4.640 0.000 0.000 0.230 131 D C -0.778 175.427 176.300 -0.157 0.000 1.361 131 D CA 0.157 54.099 54.000 -0.097 0.000 0.992 131 D CB 0.879 41.635 40.800 -0.073 0.000 1.409 131 D HN 0.155 nan 8.370 nan 0.000 0.573 132 S N 1.644 117.224 115.700 -0.200 0.000 2.638 132 S HA 0.907 5.377 4.470 0.000 0.000 0.302 132 S C -0.730 173.667 174.600 -0.337 0.000 1.096 132 S CA -0.807 57.180 58.200 -0.355 0.000 0.953 132 S CB 1.513 64.523 63.200 -0.317 0.000 1.107 132 S HN 0.463 nan 8.310 nan 0.000 0.503 133 Y N -1.675 118.294 120.300 -0.552 0.000 2.609 133 Y HA 0.869 5.420 4.550 0.001 0.000 0.342 133 Y C -0.608 175.012 175.900 -0.466 0.000 1.058 133 Y CA -0.975 56.778 58.100 -0.579 0.000 1.055 133 Y CB 1.450 39.468 38.460 -0.738 0.000 1.292 133 Y HN 0.859 nan 8.280 nan 0.000 0.476 134 S N 1.594 117.134 115.700 -0.267 0.000 2.543 134 S HA 0.707 5.177 4.470 0.000 0.000 0.271 134 S C -2.201 172.296 174.600 -0.172 0.000 1.148 134 S CA -0.555 57.574 58.200 -0.118 0.000 0.914 134 S CB 0.531 63.760 63.200 0.048 0.000 1.096 134 S HN 0.539 nan 8.310 nan 0.000 0.471 135 F N 2.693 122.716 119.950 0.123 0.000 2.480 135 F HA 0.598 5.125 4.527 0.000 0.000 0.329 135 F C 0.048 175.765 175.800 -0.139 0.000 1.091 135 F CA -0.725 57.206 58.000 -0.117 0.000 0.972 135 F CB 2.056 40.663 39.000 -0.656 0.000 1.150 135 F HN 0.320 nan 8.300 nan 0.000 0.467 136 V N 4.643 124.634 119.914 0.129 0.000 2.350 136 V HA 0.326 4.447 4.120 0.000 0.000 0.276 136 V C -0.520 175.684 176.094 0.183 0.000 1.028 136 V CA -0.668 61.728 62.300 0.160 0.000 0.860 136 V CB 0.383 32.321 31.823 0.192 0.000 0.990 136 V HN 0.437 nan 8.190 nan 0.000 0.453 137 F N 2.754 122.944 119.950 0.399 0.000 2.470 137 F HA 0.832 5.360 4.527 0.001 0.000 0.329 137 F C 0.507 176.728 175.800 0.701 0.000 1.072 137 F CA -0.591 57.671 58.000 0.436 0.000 0.989 137 F CB 1.808 40.918 39.000 0.182 0.000 1.193 137 F HN 0.532 nan 8.300 nan 0.000 0.481 138 A N 2.250 125.627 122.820 0.930 0.000 2.401 138 A HA 0.659 4.980 4.320 0.000 0.000 0.310 138 A C 0.628 178.577 177.584 0.607 0.000 1.075 138 A CA -0.762 51.742 52.037 0.779 0.000 0.746 138 A CB 1.497 20.634 19.000 0.228 0.000 1.277 138 A HN 0.705 nan 8.150 nan 0.000 0.425 139 R N 0.463 121.146 120.500 0.306 0.000 2.119 139 R HA 0.022 4.362 4.340 0.000 0.000 0.222 139 R C -0.429 175.933 176.300 0.102 0.000 1.088 139 R CA 0.881 56.955 56.100 -0.043 0.000 0.984 139 R CB 0.022 30.181 30.300 -0.235 0.000 0.884 139 R HN 0.763 nan 8.270 nan 0.000 0.447 140 D N 0.612 121.043 120.400 0.051 0.000 2.408 140 D HA 0.161 4.801 4.640 0.000 0.000 0.243 140 D C -1.967 174.172 176.300 -0.270 0.000 1.075 140 D CA -2.182 51.745 54.000 -0.121 0.000 0.832 140 D CB 2.296 43.059 40.800 -0.062 0.000 1.162 140 D HN -0.101 nan 8.370 nan 0.000 0.515 141 P HA -0.005 nan 4.420 nan 0.000 0.245 141 P C 0.856 177.956 177.300 -0.335 0.000 1.212 141 P CA 0.222 62.987 63.100 -0.558 0.000 0.774 141 P CB 0.096 31.225 31.700 -0.951 0.000 0.999 142 S N -1.424 114.121 115.700 -0.258 0.000 2.562 142 S HA 0.393 4.863 4.470 0.000 0.000 0.221 142 S C 1.010 175.515 174.600 -0.159 0.000 0.975 142 S CA 0.388 58.486 58.200 -0.170 0.000 0.918 142 S CB -0.621 62.504 63.200 -0.125 0.000 0.772 142 S HN 0.362 nan 8.310 nan 0.000 0.531 143 G N 0.104 108.762 108.800 -0.238 0.000 2.340 143 G HA2 0.293 4.253 3.960 0.000 0.000 0.527 143 G HA3 0.293 4.253 3.960 0.000 0.000 0.527 143 G C -1.301 173.454 174.900 -0.241 0.000 1.381 143 G CA -1.138 43.806 45.100 -0.259 0.000 1.001 143 G HN 0.129 nan 8.290 nan 0.000 0.626 144 F N 1.318 121.290 119.950 0.036 0.000 2.458 144 F HA 0.736 5.264 4.527 0.000 0.000 0.330 144 F C 1.344 177.150 175.800 0.010 0.000 1.082 144 F CA -0.504 57.516 58.000 0.033 0.000 0.995 144 F CB 1.909 40.917 39.000 0.014 0.000 1.170 144 F HN 0.765 nan 8.300 nan 0.000 0.478 145 S N 2.130 117.974 115.700 0.241 0.000 2.580 145 S HA 0.151 4.622 4.470 0.000 0.000 0.266 145 S C -2.027 172.621 174.600 0.080 0.000 1.354 145 S CA -0.798 57.472 58.200 0.117 0.000 1.008 145 S CB 0.795 64.042 63.200 0.079 0.000 0.898 145 S HN 0.404 nan 8.310 nan 0.000 0.555 146 P HA -0.081 nan 4.420 nan 0.000 0.216 146 P C 1.093 178.376 177.300 -0.029 0.000 1.150 146 P CA 1.301 64.407 63.100 0.010 0.000 0.837 146 P CB -0.021 31.683 31.700 0.007 0.000 0.786 147 E N -0.779 119.403 120.200 -0.030 0.000 2.058 147 E HA -0.131 4.220 4.350 0.000 0.000 0.194 147 E C 2.007 178.528 176.600 -0.132 0.000 0.997 147 E CA 1.098 57.463 56.400 -0.058 0.000 0.801 147 E CB -1.238 28.446 29.700 -0.027 0.000 0.746 147 E HN 0.029 nan 8.360 nan 0.000 0.450 148 V N 0.888 120.705 119.914 -0.163 0.000 2.453 148 V HA -0.254 3.866 4.120 0.000 0.000 0.247 148 V C 2.122 177.917 176.094 -0.498 0.000 1.048 148 V CA 1.730 63.790 62.300 -0.400 0.000 1.049 148 V CB -0.510 31.074 31.823 -0.399 0.000 0.672 148 V HN 0.271 nan 8.190 nan 0.000 0.457 149 Q N 0.074 119.717 119.800 -0.262 0.000 2.135 149 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 149 Q C 2.315 178.190 176.000 -0.208 0.000 0.981 149 Q CA 2.032 57.719 55.803 -0.193 0.000 0.856 149 Q CB -0.312 28.409 28.738 -0.029 0.000 0.902 149 Q HN 0.615 nan 8.270 nan 0.000 0.425 150 K N 0.601 120.896 120.400 -0.176 0.000 2.032 150 K HA -0.182 4.138 4.320 0.000 0.000 0.209 150 K C 1.943 178.427 176.600 -0.194 0.000 1.048 150 K CA 1.217 57.415 56.287 -0.148 0.000 0.927 150 K CB 0.035 32.470 32.500 -0.108 0.000 0.712 150 K HN 0.104 nan 8.250 nan 0.000 0.441 151 I N 1.188 121.592 120.570 -0.276 0.000 2.202 151 I HA -0.205 3.965 4.170 0.000 0.000 0.242 151 I C 2.425 178.337 176.117 -0.341 0.000 1.091 151 I CA 0.886 62.004 61.300 -0.304 0.000 1.368 151 I CB -0.967 36.797 38.000 -0.393 0.000 1.058 151 I HN 0.042 nan 8.210 nan 0.000 0.410 152 V N 1.305 120.929 119.914 -0.483 0.000 2.287 152 V HA -0.270 3.851 4.120 0.000 0.000 0.248 152 V C 2.807 178.742 176.094 -0.264 0.000 1.053 152 V CA 1.780 63.846 62.300 -0.392 0.000 1.027 152 V CB -0.815 30.738 31.823 -0.450 0.000 0.646 152 V HN 0.391 nan 8.190 nan 0.000 0.447 153 R N 0.142 120.506 120.500 -0.226 0.000 2.091 153 R HA -0.214 4.126 4.340 0.000 0.000 0.238 153 R C 2.312 178.530 176.300 -0.137 0.000 1.136 153 R CA 2.226 58.225 56.100 -0.167 0.000 0.959 153 R CB -0.673 29.554 30.300 -0.121 0.000 0.856 153 R HN 0.698 nan 8.270 nan 0.000 0.437 154 Q N -0.194 119.526 119.800 -0.133 0.000 2.061 154 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 154 Q C 1.972 177.906 176.000 -0.110 0.000 0.984 154 Q CA 1.489 57.229 55.803 -0.105 0.000 0.846 154 Q CB 0.010 28.691 28.738 -0.094 0.000 0.902 154 Q HN 0.160 nan 8.270 nan 0.000 0.421 155 R N 0.379 120.805 120.500 -0.125 0.000 2.096 155 R HA -0.136 4.204 4.340 0.000 0.000 0.235 155 R C 2.158 178.374 176.300 -0.140 0.000 1.127 155 R CA 1.517 57.545 56.100 -0.120 0.000 0.968 155 R CB -0.616 29.634 30.300 -0.085 0.000 0.861 155 R HN 0.533 nan 8.270 nan 0.000 0.440 156 Q N 0.210 119.930 119.800 -0.134 0.000 2.084 156 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 156 Q C 1.963 177.932 176.000 -0.052 0.000 0.978 156 Q CA 1.471 57.230 55.803 -0.073 0.000 0.844 156 Q CB -0.122 28.530 28.738 -0.143 0.000 0.898 156 Q HN 0.180 nan 8.270 nan 0.000 0.426 157 E N 1.482 121.638 120.200 -0.072 0.000 2.077 157 E HA -0.205 4.145 4.350 0.000 0.000 0.193 157 E C 1.423 177.965 176.600 -0.097 0.000 0.989 157 E CA 1.519 57.883 56.400 -0.059 0.000 0.800 157 E CB 0.023 29.692 29.700 -0.052 0.000 0.746 157 E HN 0.358 nan 8.360 nan 0.000 0.452 158 E N -0.435 119.680 120.200 -0.141 0.000 2.204 158 E HA -0.102 4.248 4.350 0.000 0.000 0.195 158 E C 1.645 177.981 176.600 -0.441 0.000 0.990 158 E CA 0.772 57.057 56.400 -0.190 0.000 0.821 158 E CB -0.071 29.532 29.700 -0.163 0.000 0.750 158 E HN 0.310 nan 8.360 nan 0.000 0.477 159 L N -0.192 120.700 121.223 -0.551 0.000 2.591 159 L HA 0.082 4.422 4.340 0.000 0.000 0.228 159 L C 0.251 176.875 176.870 -0.411 0.000 1.133 159 L CA -0.408 53.852 54.840 -0.967 0.000 0.880 159 L CB 0.017 41.674 42.059 -0.671 0.000 1.033 159 L HN 0.218 nan 8.230 nan 0.000 0.450 160 c N 0.331 118.837 118.600 -0.158 0.000 4.365 160 c HA -0.176 4.394 4.570 0.000 0.000 0.299 160 c C 1.345 175.444 174.090 0.015 0.000 1.409 160 c CA 0.252 56.580 56.329 -0.003 0.000 2.007 160 c CB -2.785 39.786 42.510 0.102 0.000 1.264 160 c HN 0.539 nan 8.230 nan 0.000 0.777 161 L N -0.839 120.396 121.223 0.019 0.000 3.069 161 L HA 0.333 4.673 4.340 0.000 0.000 0.271 161 L C 1.461 178.430 176.870 0.165 0.000 1.201 161 L CA 0.380 55.260 54.840 0.066 0.000 1.015 161 L CB -0.062 42.039 42.059 0.070 0.000 1.371 161 L HN 0.510 nan 8.230 nan 0.000 0.574 162 A N 0.702 123.585 122.820 0.106 0.000 2.565 162 A HA 0.184 4.504 4.320 0.000 0.000 0.237 162 A C 1.038 178.682 177.584 0.100 0.000 1.053 162 A CA 0.431 52.528 52.037 0.099 0.000 0.755 162 A CB -0.111 18.909 19.000 0.032 0.000 0.980 162 A HN 0.640 nan 8.150 nan 0.000 0.506 163 R N 0.084 120.657 120.500 0.122 0.000 3.963 163 R HA -0.188 4.152 4.340 0.000 0.000 0.394 163 R C 0.489 176.842 176.300 0.088 0.000 1.131 163 R CA 1.696 57.849 56.100 0.089 0.000 1.059 163 R CB -1.687 28.640 30.300 0.045 0.000 1.614 163 R HN 0.896 nan 8.270 nan 0.000 0.546 164 Q N -0.586 119.285 119.800 0.119 0.000 2.219 164 Q HA 0.161 4.501 4.340 0.000 0.000 0.209 164 Q C -0.630 175.323 176.000 -0.078 0.000 0.854 164 Q CA 0.153 55.948 55.803 -0.013 0.000 0.960 164 Q CB 0.565 29.239 28.738 -0.107 0.000 1.116 164 Q HN 0.243 nan 8.270 nan 0.000 0.500 165 Y N 0.322 120.612 120.300 -0.017 0.000 2.419 165 Y HA 0.445 4.996 4.550 0.000 0.000 0.328 165 Y C 0.180 176.082 175.900 0.003 0.000 1.162 165 Y CA -0.886 57.208 58.100 -0.011 0.000 1.174 165 Y CB 1.095 39.557 38.460 0.003 0.000 1.228 165 Y HN -0.133 nan 8.280 nan 0.000 0.473 166 R N 1.633 122.232 120.500 0.166 0.000 2.670 166 R HA 0.565 4.905 4.340 0.000 0.000 0.289 166 R C -1.722 174.654 176.300 0.127 0.000 0.965 166 R CA -0.909 55.257 56.100 0.110 0.000 0.899 166 R CB 0.929 31.266 30.300 0.060 0.000 1.173 166 R HN 0.572 nan 8.270 nan 0.000 0.456 167 L N 4.522 125.804 121.223 0.097 0.000 2.426 167 L HA 0.306 4.646 4.340 0.000 0.000 0.271 167 L C -0.111 176.804 176.870 0.076 0.000 1.169 167 L CA 0.359 55.255 54.840 0.093 0.000 0.836 167 L CB 0.883 42.984 42.059 0.069 0.000 1.112 167 L HN 0.518 nan 8.230 nan 0.000 0.465 168 I N 4.956 125.576 120.570 0.083 0.000 2.362 168 I HA 0.367 4.538 4.170 0.000 0.000 0.289 168 I C -2.097 173.994 176.117 -0.043 0.000 0.994 168 I CA -1.842 59.474 61.300 0.027 0.000 1.158 168 I CB 1.665 39.696 38.000 0.052 0.000 1.315 168 I HN 0.456 nan 8.210 nan 0.000 0.451 169 P HA 0.246 nan 4.420 nan 0.000 0.278 169 P C -1.177 175.941 177.300 -0.303 0.000 1.258 169 P CA -0.198 62.853 63.100 -0.080 0.000 0.811 169 P CB 0.920 32.598 31.700 -0.037 0.000 1.063 170 H N 1.819 120.920 119.070 0.051 0.000 2.727 170 H HA 0.235 4.791 4.556 0.000 0.000 0.330 170 H C -0.010 175.348 175.328 0.050 0.000 0.986 170 H CA -0.335 55.752 56.048 0.065 0.000 1.251 170 H CB 1.176 30.980 29.762 0.071 0.000 1.493 170 H HN 0.489 nan 8.280 nan 0.000 0.515 171 N N 0.734 119.517 118.700 0.139 0.000 2.301 171 N HA 0.124 4.864 4.740 0.000 0.000 0.247 171 N C 1.114 176.695 175.510 0.118 0.000 1.347 171 N CA 0.135 53.249 53.050 0.107 0.000 0.844 171 N CB 0.978 39.508 38.487 0.073 0.000 1.332 171 N HN 0.767 nan 8.380 nan 0.000 0.494 172 G N 0.128 109.010 108.800 0.136 0.000 2.159 172 G HA2 -0.440 3.520 3.960 0.000 0.000 0.256 172 G HA3 -0.440 3.520 3.960 0.000 0.000 0.256 172 G C 0.546 175.505 174.900 0.098 0.000 0.977 172 G CA 0.434 45.596 45.100 0.103 0.000 0.652 172 G HN 0.424 nan 8.290 nan 0.000 0.531 173 Y N 0.123 120.434 120.300 0.018 0.000 2.256 173 Y HA -0.052 4.499 4.550 0.000 0.000 0.288 173 Y C 2.249 178.148 175.900 -0.002 0.000 1.155 173 Y CA 2.117 60.215 58.100 -0.002 0.000 1.203 173 Y CB 0.082 38.533 38.460 -0.016 0.000 0.980 173 Y HN 0.363 nan 8.280 nan 0.000 0.530 174 c N 2.100 120.730 118.600 0.050 0.000 2.361 174 c HA 0.402 4.973 4.570 0.000 0.000 0.336 174 c C -0.519 173.555 174.090 -0.026 0.000 1.406 174 c CA -0.221 56.098 56.329 -0.018 0.000 1.763 174 c CB -2.126 40.428 42.510 0.073 0.000 2.761 174 c HN 0.560 nan 8.230 nan 0.000 0.566 175 D N 0.000 120.367 120.400 -0.055 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 175 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683