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 1zcb_1_A DATA FIRST_RESID 46 DATA SEQUENCE ARLVKILLLG AGESGKSTFL KQMRIIHGQD FDQRAREEFR PTIYSNVIKG DATA SEQUENCE MRVLVDAREK LHIPWGDNKN QLHGDKLMAF DTRAPMAAQG MVETRVFLQY DATA SEQUENCE LPAIRALWED SGIQNAYDRR REFQLGESVK YFLDNLDKLG VPDYIPSQQD DATA SEQUENCE ILLARRPTKG IHEYDFEIKN VPFKMVDVGG XXXXXXXWFE CFDSVTSILF DATA SEQUENCE LVSSSEFDQV LMEDRQTNRL TESLNIFETI VNNRVFSNVS IILFLNKTDL DATA SEQUENCE LEEKVQVVSI KDYFLEFEGD PHCLRDVQKF LVECFRGKRR DQQXXPLYHH DATA SEQUENCE FTTAINTENI RLVFRDVKDT ILHDNLK 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.533 177.584 -0.084 0.000 1.274 46 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 46 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 47 R N 0.352 120.796 120.500 -0.093 0.000 2.237 47 R HA 0.152 4.505 4.340 0.022 0.000 0.219 47 R C 0.537 176.724 176.300 -0.187 0.000 1.080 47 R CA 0.763 56.789 56.100 -0.124 0.000 0.995 47 R CB -0.647 29.591 30.300 -0.104 0.000 0.875 47 R HN 0.388 nan 8.270 nan 0.000 0.462 48 L N 2.239 123.360 121.223 -0.169 0.000 2.418 48 L HA 0.089 4.442 4.340 0.022 0.000 0.274 48 L C -0.586 176.137 176.870 -0.245 0.000 1.135 48 L CA -0.061 54.652 54.840 -0.211 0.000 0.870 48 L CB 1.264 43.239 42.059 -0.141 0.000 1.154 48 L HN -0.147 nan 8.230 nan 0.000 0.462 49 V N 6.041 125.717 119.914 -0.397 0.000 2.348 49 V HA 0.290 4.424 4.120 0.022 0.000 0.270 49 V C 0.237 176.214 176.094 -0.194 0.000 1.037 49 V CA -0.675 61.407 62.300 -0.364 0.000 0.872 49 V CB 0.762 32.173 31.823 -0.687 0.000 1.002 49 V HN 0.740 nan 8.190 nan 0.000 0.464 50 K N 6.099 126.447 120.400 -0.086 0.000 2.263 50 K HA 0.605 4.938 4.320 0.022 0.000 0.272 50 K C -1.020 175.595 176.600 0.026 0.000 1.033 50 K CA -0.445 55.832 56.287 -0.017 0.000 0.884 50 K CB 0.729 33.222 32.500 -0.013 0.000 1.107 50 K HN 0.657 nan 8.250 nan 0.000 0.460 51 I N 6.294 126.913 120.570 0.083 0.000 2.389 51 I HA 0.257 4.440 4.170 0.022 0.000 0.288 51 I C -0.422 175.724 176.117 0.049 0.000 0.999 51 I CA -0.942 60.414 61.300 0.095 0.000 1.129 51 I CB 1.475 39.621 38.000 0.242 0.000 1.288 51 I HN 0.440 nan 8.210 nan 0.000 0.444 52 L N 6.737 127.938 121.223 -0.037 0.000 2.312 52 L HA 0.506 4.860 4.340 0.022 0.000 0.281 52 L C -0.495 176.299 176.870 -0.128 0.000 1.070 52 L CA -0.715 54.075 54.840 -0.083 0.000 0.805 52 L CB 1.159 43.124 42.059 -0.157 0.000 1.174 52 L HN 0.404 nan 8.230 nan 0.000 0.434 53 L N 4.972 126.124 121.223 -0.118 0.000 2.272 53 L HA 0.570 4.924 4.340 0.022 0.000 0.289 53 L C -0.385 176.334 176.870 -0.250 0.000 1.032 53 L CA -0.238 54.499 54.840 -0.171 0.000 0.810 53 L CB 1.116 43.131 42.059 -0.074 0.000 1.205 53 L HN 0.453 nan 8.230 nan 0.000 0.422 54 L N 2.509 123.548 121.223 -0.307 0.000 2.333 54 L HA 0.993 5.346 4.340 0.022 0.000 0.263 54 L C 0.151 176.749 176.870 -0.453 0.000 1.014 54 L CA -0.755 53.854 54.840 -0.386 0.000 0.820 54 L CB 2.308 44.185 42.059 -0.304 0.000 1.352 54 L HN 0.776 nan 8.230 nan 0.000 0.421 55 G N 0.350 109.011 108.800 -0.231 0.000 2.333 55 G HA2 0.380 4.353 3.960 0.022 0.000 0.330 55 G HA3 0.380 4.353 3.960 0.022 0.000 0.330 55 G C -1.255 173.683 174.900 0.063 0.000 1.465 55 G CA -0.290 44.539 45.100 -0.451 0.000 0.996 55 G HN 0.833 nan 8.290 nan 0.000 0.655 56 A N -0.267 122.599 122.820 0.077 0.000 2.366 56 A HA 0.765 5.098 4.320 0.022 0.000 0.250 56 A C 1.446 179.092 177.584 0.104 0.000 1.099 56 A CA 0.922 53.043 52.037 0.139 0.000 0.794 56 A CB -0.028 19.055 19.000 0.138 0.000 1.056 56 A HN 2.408 nan 8.150 nan 0.000 0.499 57 G N -1.269 107.592 108.800 0.102 0.000 2.554 57 G HA2 0.395 4.368 3.960 0.022 0.000 0.238 57 G HA3 0.395 4.368 3.960 0.022 0.000 0.238 57 G C 0.208 175.148 174.900 0.067 0.000 1.259 57 G CA 0.514 45.665 45.100 0.085 0.000 0.843 57 G HN 1.013 nan 8.290 nan 0.000 0.582 58 E N -0.934 119.303 120.200 0.062 0.000 3.370 58 E HA -0.305 4.059 4.350 0.022 0.000 0.291 58 E C 1.666 178.292 176.600 0.043 0.000 0.916 58 E CA 0.900 57.330 56.400 0.051 0.000 0.981 58 E CB -1.602 28.125 29.700 0.044 0.000 1.498 58 E HN 0.657 nan 8.360 nan 0.000 0.452 59 S N -0.939 114.785 115.700 0.039 0.000 2.558 59 S HA 0.292 4.775 4.470 0.022 0.000 0.217 59 S C 1.499 176.117 174.600 0.031 0.000 0.975 59 S CA 0.646 58.860 58.200 0.023 0.000 0.912 59 S CB 1.015 64.202 63.200 -0.021 0.000 0.776 59 S HN 0.893 nan 8.310 nan 0.000 0.526 60 G N 1.165 109.993 108.800 0.047 0.000 2.148 60 G HA2 -0.191 3.782 3.960 0.022 0.000 0.157 60 G HA3 -0.191 3.782 3.960 0.022 0.000 0.157 60 G C 0.634 175.602 174.900 0.113 0.000 1.012 60 G CA 0.149 45.293 45.100 0.073 0.000 0.677 60 G HN 0.459 nan 8.290 nan 0.000 0.506 61 K N 0.566 121.021 120.400 0.092 0.000 1.984 61 K HA 0.030 4.363 4.320 0.022 0.000 0.209 61 K C 2.628 179.330 176.600 0.171 0.000 1.046 61 K CA 1.523 57.879 56.287 0.116 0.000 0.934 61 K CB -0.331 32.204 32.500 0.058 0.000 0.717 61 K HN 0.224 nan 8.250 nan 0.000 0.438 62 S N 0.714 116.509 115.700 0.158 0.000 2.374 62 S HA -0.168 4.315 4.470 0.022 0.000 0.227 62 S C 2.031 176.689 174.600 0.096 0.000 1.037 62 S CA 1.943 60.241 58.200 0.163 0.000 1.024 62 S CB -0.440 62.858 63.200 0.165 0.000 0.861 62 S HN 0.372 nan 8.310 nan 0.000 0.456 63 T N 1.277 115.875 114.554 0.074 0.000 2.777 63 T HA -0.042 4.322 4.350 0.022 0.000 0.266 63 T C 1.424 176.130 174.700 0.010 0.000 1.040 63 T CA 1.102 63.207 62.100 0.008 0.000 1.141 63 T CB -0.443 68.427 68.868 0.003 0.000 0.868 63 T HN 0.394 nan 8.240 nan 0.000 0.444 64 F N 1.582 121.514 119.950 -0.030 0.000 2.095 64 F HA -0.047 4.493 4.527 0.021 0.000 0.298 64 F C 2.056 177.799 175.800 -0.095 0.000 1.104 64 F CA 1.069 59.046 58.000 -0.039 0.000 1.232 64 F CB -0.426 38.608 39.000 0.056 0.000 0.987 64 F HN 0.036 nan 8.300 nan 0.000 0.475 65 L N 0.014 121.278 121.223 0.067 0.000 2.042 65 L HA -0.301 4.052 4.340 0.022 0.000 0.210 65 L C 2.399 179.120 176.870 -0.248 0.000 1.076 65 L CA 1.844 56.650 54.840 -0.057 0.000 0.749 65 L CB -0.622 41.489 42.059 0.088 0.000 0.893 65 L HN 0.167 nan 8.230 nan 0.000 0.432 66 K N -0.797 119.510 120.400 -0.156 0.000 2.097 66 K HA -0.202 4.131 4.320 0.022 0.000 0.206 66 K C 2.124 178.555 176.600 -0.282 0.000 1.049 66 K CA 1.083 57.295 56.287 -0.125 0.000 0.933 66 K CB -0.095 32.380 32.500 -0.043 0.000 0.717 66 K HN 0.315 nan 8.250 nan 0.000 0.442 67 Q N 0.031 119.602 119.800 -0.383 0.000 2.124 67 Q HA -0.094 4.259 4.340 0.022 0.000 0.202 67 Q C 2.133 177.736 176.000 -0.662 0.000 0.977 67 Q CA 1.134 56.643 55.803 -0.489 0.000 0.850 67 Q CB -0.106 28.300 28.738 -0.553 0.000 0.901 67 Q HN 0.366 nan 8.270 nan 0.000 0.429 68 M N 0.035 119.138 119.600 -0.828 0.000 2.117 68 M HA -0.157 4.336 4.480 0.022 0.000 0.262 68 M C 2.168 177.932 176.300 -0.894 0.000 1.065 68 M CA 1.423 56.111 55.300 -1.019 0.000 1.114 68 M CB -1.003 30.918 32.600 -1.131 0.000 1.361 68 M HN 0.167 nan 8.290 nan 0.000 0.408 69 R N 0.481 120.423 120.500 -0.931 0.000 2.083 69 R HA -0.134 4.219 4.340 0.022 0.000 0.237 69 R C 2.133 178.083 176.300 -0.583 0.000 1.137 69 R CA 1.575 57.080 56.100 -0.992 0.000 0.951 69 R CB -0.297 29.219 30.300 -1.307 0.000 0.851 69 R HN 0.299 nan 8.270 nan 0.000 0.434 70 I N 0.327 120.619 120.570 -0.462 0.000 2.179 70 I HA -0.301 3.882 4.170 0.022 0.000 0.242 70 I C 2.176 178.081 176.117 -0.353 0.000 1.088 70 I CA 1.427 62.543 61.300 -0.307 0.000 1.357 70 I CB -0.144 37.730 38.000 -0.210 0.000 1.051 70 I HN 0.227 nan 8.210 nan 0.000 0.409 71 I N -0.641 119.627 120.570 -0.504 0.000 2.277 71 I HA -0.220 3.963 4.170 0.022 0.000 0.243 71 I C 1.892 177.604 176.117 -0.675 0.000 1.094 71 I CA 1.246 62.159 61.300 -0.644 0.000 1.393 71 I CB -0.295 37.188 38.000 -0.861 0.000 1.078 71 I HN 0.299 nan 8.210 nan 0.000 0.417 72 H N -0.493 118.372 119.070 -0.342 0.000 2.893 72 H HA 0.381 4.950 4.556 0.022 0.000 0.270 72 H C 0.862 176.152 175.328 -0.063 0.000 1.095 72 H CA 0.359 56.289 56.048 -0.196 0.000 1.186 72 H CB 0.655 30.278 29.762 -0.233 0.000 1.562 72 H HN 0.258 nan 8.280 nan 0.000 0.536 73 G N 0.218 108.995 108.800 -0.038 0.000 2.990 73 G HA2 0.259 4.232 3.960 0.022 0.000 0.208 73 G HA3 0.259 4.232 3.960 0.022 0.000 0.208 73 G C -0.685 174.215 174.900 -0.001 0.000 1.334 73 G CA -0.512 44.653 45.100 0.108 0.000 1.024 73 G HN 0.071 nan 8.290 nan 0.000 0.574 74 Q N 1.007 120.819 119.800 0.020 0.000 2.377 74 Q HA 0.230 4.583 4.340 0.022 0.000 0.249 74 Q C -0.403 175.478 176.000 -0.197 0.000 1.005 74 Q CA -0.348 55.420 55.803 -0.058 0.000 0.912 74 Q CB 0.298 29.024 28.738 -0.020 0.000 1.223 74 Q HN 0.369 nan 8.270 nan 0.000 0.459 75 D N 2.971 123.264 120.400 -0.178 0.000 2.703 75 D HA -0.149 4.504 4.640 0.022 0.000 0.225 75 D C -0.459 175.761 176.300 -0.133 0.000 1.119 75 D CA 0.666 54.566 54.000 -0.166 0.000 0.845 75 D CB 0.363 41.134 40.800 -0.047 0.000 1.182 75 D HN 0.427 nan 8.370 nan 0.000 0.493 76 F N 2.604 122.519 119.950 -0.059 0.000 2.593 76 F HA -0.059 4.481 4.527 0.023 0.000 0.393 76 F C 1.468 177.257 175.800 -0.018 0.000 1.037 76 F CA -0.259 57.731 58.000 -0.017 0.000 1.195 76 F CB 0.017 39.017 39.000 -0.000 0.000 1.034 76 F HN 0.197 nan 8.300 nan 0.000 0.552 77 D N 1.881 122.357 120.400 0.127 0.000 2.411 77 D HA 0.034 4.687 4.640 0.022 0.000 0.251 77 D C 1.083 177.426 176.300 0.072 0.000 1.201 77 D CA -0.593 53.450 54.000 0.071 0.000 0.996 77 D CB 0.372 41.194 40.800 0.036 0.000 1.101 77 D HN 0.617 nan 8.370 nan 0.000 0.504 78 Q N -0.606 119.213 119.800 0.032 0.000 2.077 78 Q HA -0.293 4.060 4.340 0.022 0.000 0.206 78 Q C 1.951 177.953 176.000 0.003 0.000 0.989 78 Q CA 1.862 57.669 55.803 0.008 0.000 0.853 78 Q CB -0.031 28.704 28.738 -0.005 0.000 0.907 78 Q HN 0.463 nan 8.270 nan 0.000 0.418 79 R N 0.108 120.613 120.500 0.010 0.000 2.096 79 R HA -0.090 4.263 4.340 0.022 0.000 0.235 79 R C 1.962 178.266 176.300 0.007 0.000 1.127 79 R CA 1.603 57.701 56.100 -0.002 0.000 0.968 79 R CB -0.617 29.682 30.300 -0.002 0.000 0.861 79 R HN 0.312 nan 8.270 nan 0.000 0.440 80 A N 0.952 123.811 122.820 0.066 0.000 1.873 80 A HA -0.122 4.212 4.320 0.022 0.000 0.215 80 A C 2.028 179.714 177.584 0.169 0.000 1.186 80 A CA 1.403 53.524 52.037 0.141 0.000 0.616 80 A CB -0.426 18.747 19.000 0.289 0.000 0.823 80 A HN 0.288 nan 8.150 nan 0.000 0.442 81 R N -0.123 120.471 120.500 0.157 0.000 2.073 81 R HA -0.115 4.238 4.340 0.022 0.000 0.234 81 R C 1.785 178.092 176.300 0.011 0.000 1.134 81 R CA 1.269 57.429 56.100 0.101 0.000 0.952 81 R CB -0.815 29.464 30.300 -0.034 0.000 0.850 81 R HN 0.537 nan 8.270 nan 0.000 0.433 82 E N 1.419 121.579 120.200 -0.067 0.000 2.136 82 E HA -0.225 4.138 4.350 0.022 0.000 0.202 82 E C 1.794 178.305 176.600 -0.148 0.000 1.019 82 E CA 1.413 57.739 56.400 -0.123 0.000 0.819 82 E CB -0.181 29.468 29.700 -0.086 0.000 0.739 82 E HN 0.541 nan 8.360 nan 0.000 0.458 83 E N -0.674 119.421 120.200 -0.175 0.000 2.333 83 E HA -0.118 4.245 4.350 0.022 0.000 0.198 83 E C 1.685 178.041 176.600 -0.406 0.000 1.007 83 E CA 0.463 56.688 56.400 -0.292 0.000 0.845 83 E CB -0.197 29.294 29.700 -0.349 0.000 0.766 83 E HN 0.270 nan 8.360 nan 0.000 0.507 84 F N 0.230 120.054 119.950 -0.210 0.000 2.512 84 F HA 0.066 4.606 4.527 0.022 0.000 0.296 84 F C 2.373 177.980 175.800 -0.323 0.000 1.110 84 F CA 0.206 58.058 58.000 -0.247 0.000 1.446 84 F CB 0.079 38.913 39.000 -0.277 0.000 1.092 84 F HN -0.122 nan 8.300 nan 0.000 0.554 85 R N 0.798 121.156 120.500 -0.236 0.000 2.112 85 R HA -0.199 4.154 4.340 0.022 0.000 0.242 85 R C -0.683 175.251 176.300 -0.609 0.000 1.137 85 R CA 2.101 57.905 56.100 -0.493 0.000 0.944 85 R CB -1.567 28.468 30.300 -0.443 0.000 0.857 85 R HN 0.155 nan 8.270 nan 0.000 0.435 86 P HA -0.094 nan 4.420 nan 0.000 0.216 86 P C 0.990 178.204 177.300 -0.144 0.000 1.150 86 P CA 1.621 64.630 63.100 -0.151 0.000 0.837 86 P CB -0.074 31.585 31.700 -0.069 0.000 0.786 87 T N -0.636 113.827 114.554 -0.153 0.000 2.777 87 T HA -0.076 4.287 4.350 0.022 0.000 0.266 87 T C 1.767 176.349 174.700 -0.197 0.000 1.040 87 T CA 1.025 63.061 62.100 -0.106 0.000 1.141 87 T CB -0.882 67.973 68.868 -0.022 0.000 0.868 87 T HN 0.055 nan 8.240 nan 0.000 0.444 88 I N 0.097 120.460 120.570 -0.347 0.000 2.208 88 I HA -0.209 3.974 4.170 0.022 0.000 0.245 88 I C 2.200 177.998 176.117 -0.532 0.000 1.097 88 I CA 1.394 62.317 61.300 -0.628 0.000 1.363 88 I CB -0.373 37.182 38.000 -0.741 0.000 1.051 88 I HN 0.213 nan 8.210 nan 0.000 0.413 89 Y N 0.091 120.094 120.300 -0.495 0.000 2.200 89 Y HA -0.218 4.345 4.550 0.022 0.000 0.290 89 Y C 3.005 178.738 175.900 -0.279 0.000 1.137 89 Y CA 1.122 58.865 58.100 -0.596 0.000 1.163 89 Y CB -1.292 36.826 38.460 -0.570 0.000 0.988 89 Y HN 0.156 nan 8.280 nan 0.000 0.518 90 S N 0.143 115.822 115.700 -0.036 0.000 2.356 90 S HA -0.226 4.258 4.470 0.022 0.000 0.223 90 S C 1.870 176.419 174.600 -0.084 0.000 1.032 90 S CA 1.714 59.882 58.200 -0.053 0.000 1.005 90 S CB -0.586 62.607 63.200 -0.012 0.000 0.867 90 S HN 0.618 nan 8.310 nan 0.000 0.449 91 N N 0.011 118.651 118.700 -0.101 0.000 2.094 91 N HA -0.124 4.629 4.740 0.022 0.000 0.191 91 N C 1.701 177.184 175.510 -0.046 0.000 1.023 91 N CA 1.584 54.596 53.050 -0.063 0.000 0.857 91 N CB -0.211 38.228 38.487 -0.079 0.000 1.013 91 N HN 0.263 nan 8.380 nan 0.000 0.426 92 V N 1.549 121.417 119.914 -0.077 0.000 2.323 92 V HA -0.166 3.967 4.120 0.022 0.000 0.244 92 V C 2.163 178.237 176.094 -0.032 0.000 1.041 92 V CA 1.272 63.565 62.300 -0.012 0.000 1.025 92 V CB -0.368 31.504 31.823 0.082 0.000 0.656 92 V HN 0.269 nan 8.190 nan 0.000 0.451 93 I N -0.173 120.348 120.570 -0.081 0.000 2.208 93 I HA -0.252 3.931 4.170 0.022 0.000 0.245 93 I C 2.625 178.590 176.117 -0.254 0.000 1.097 93 I CA 1.478 62.612 61.300 -0.277 0.000 1.363 93 I CB -0.368 37.259 38.000 -0.621 0.000 1.051 93 I HN 0.274 nan 8.210 nan 0.000 0.413 94 K N 0.666 120.960 120.400 -0.176 0.000 2.057 94 K HA -0.072 4.261 4.320 0.022 0.000 0.206 94 K C 2.143 178.728 176.600 -0.026 0.000 1.050 94 K CA 1.519 57.751 56.287 -0.092 0.000 0.935 94 K CB -0.963 31.513 32.500 -0.039 0.000 0.715 94 K HN 0.421 nan 8.250 nan 0.000 0.439 95 G N 1.603 110.401 108.800 -0.004 0.000 2.446 95 G HA2 -0.284 3.689 3.960 0.022 0.000 0.217 95 G HA3 -0.284 3.689 3.960 0.022 0.000 0.217 95 G C 1.590 176.522 174.900 0.053 0.000 1.168 95 G CA 1.101 46.228 45.100 0.045 0.000 0.771 95 G HN 0.200 nan 8.290 nan 0.000 0.551 96 M N 0.486 120.092 119.600 0.010 0.000 2.175 96 M HA 0.151 4.644 4.480 0.022 0.000 0.264 96 M C 2.450 178.779 176.300 0.049 0.000 1.063 96 M CA 1.026 56.354 55.300 0.046 0.000 1.119 96 M CB -0.416 32.201 32.600 0.028 0.000 1.377 96 M HN 0.137 nan 8.290 nan 0.000 0.415 97 R N -1.058 119.442 120.500 0.000 0.000 2.091 97 R HA -0.126 4.227 4.340 0.022 0.000 0.238 97 R C 2.035 178.341 176.300 0.010 0.000 1.136 97 R CA 1.752 57.855 56.100 0.006 0.000 0.959 97 R CB -0.799 29.486 30.300 -0.026 0.000 0.856 97 R HN 0.307 nan 8.270 nan 0.000 0.437 98 V N 1.465 121.392 119.914 0.022 0.000 2.343 98 V HA -0.239 3.894 4.120 0.022 0.000 0.247 98 V C 2.303 178.351 176.094 -0.076 0.000 1.051 98 V CA 1.643 63.950 62.300 0.011 0.000 1.036 98 V CB -0.381 31.514 31.823 0.119 0.000 0.654 98 V HN 0.302 nan 8.190 nan 0.000 0.451 99 L N -0.641 120.599 121.223 0.028 0.000 2.056 99 L HA -0.110 4.243 4.340 0.022 0.000 0.207 99 L C 2.450 179.287 176.870 -0.054 0.000 1.078 99 L CA 0.987 55.843 54.840 0.026 0.000 0.749 99 L CB -0.555 41.634 42.059 0.217 0.000 0.901 99 L HN 0.197 nan 8.230 nan 0.000 0.433 100 V N -0.162 119.758 119.914 0.009 0.000 2.358 100 V HA -0.302 3.831 4.120 0.022 0.000 0.246 100 V C 2.111 178.151 176.094 -0.090 0.000 1.047 100 V CA 2.098 64.405 62.300 0.012 0.000 1.035 100 V CB -0.463 31.440 31.823 0.135 0.000 0.658 100 V HN 0.449 nan 8.190 nan 0.000 0.452 101 D N 0.030 120.369 120.400 -0.102 0.000 2.117 101 D HA -0.111 4.542 4.640 0.022 0.000 0.198 101 D C 2.127 178.269 176.300 -0.264 0.000 0.982 101 D CA 1.391 55.305 54.000 -0.143 0.000 0.828 101 D CB -0.124 40.613 40.800 -0.104 0.000 0.967 101 D HN 0.362 nan 8.370 nan 0.000 0.464 102 A N 0.916 123.484 122.820 -0.421 0.000 1.841 102 A HA -0.237 4.096 4.320 0.022 0.000 0.216 102 A C 2.166 179.500 177.584 -0.417 0.000 1.199 102 A CA 2.677 54.332 52.037 -0.636 0.000 0.621 102 A CB -0.885 17.311 19.000 -1.339 0.000 0.835 102 A HN 0.386 nan 8.150 nan 0.000 0.445 103 R N 0.297 120.582 120.500 -0.358 0.000 2.127 103 R HA -0.119 4.234 4.340 0.022 0.000 0.238 103 R C 1.844 177.919 176.300 -0.374 0.000 1.134 103 R CA 1.980 57.876 56.100 -0.340 0.000 0.975 103 R CB -0.726 29.332 30.300 -0.403 0.000 0.865 103 R HN 0.686 nan 8.270 nan 0.000 0.447 104 E N 1.089 121.074 120.200 -0.359 0.000 2.007 104 E HA -0.185 4.178 4.350 0.022 0.000 0.194 104 E C 1.567 177.908 176.600 -0.432 0.000 0.999 104 E CA 1.503 57.711 56.400 -0.321 0.000 0.811 104 E CB 0.012 29.589 29.700 -0.205 0.000 0.762 104 E HN 0.435 nan 8.360 nan 0.000 0.450 105 K N -0.081 120.100 120.400 -0.364 0.000 2.283 105 K HA -0.053 4.280 4.320 0.022 0.000 0.202 105 K C 1.837 178.209 176.600 -0.381 0.000 1.048 105 K CA 0.587 56.652 56.287 -0.371 0.000 0.948 105 K CB 0.086 32.459 32.500 -0.213 0.000 0.742 105 K HN 0.245 nan 8.250 nan 0.000 0.458 106 L N -0.163 120.879 121.223 -0.303 0.000 2.607 106 L HA 0.083 4.436 4.340 0.022 0.000 0.228 106 L C -0.114 176.729 176.870 -0.044 0.000 1.123 106 L CA -0.019 54.748 54.840 -0.122 0.000 0.890 106 L CB -0.177 41.841 42.059 -0.068 0.000 1.103 106 L HN 0.364 nan 8.230 nan 0.000 0.468 107 H N -1.381 117.631 119.070 -0.096 0.000 3.047 107 H HA -0.142 4.417 4.556 0.005 0.000 0.263 107 H C 0.532 175.798 175.328 -0.103 0.000 1.168 107 H CA 0.505 56.499 56.048 -0.090 0.000 1.152 107 H CB -1.907 27.824 29.762 -0.052 0.000 1.278 107 H HN 0.279 nan 8.280 nan 0.000 0.339 108 I N 4.025 124.552 120.570 -0.072 0.000 2.662 108 I HA 0.008 4.191 4.170 0.022 0.000 0.285 108 I C -1.313 174.707 176.117 -0.162 0.000 1.161 108 I CA -1.074 60.170 61.300 -0.094 0.000 1.415 108 I CB 0.444 38.378 38.000 -0.109 0.000 1.385 108 I HN -0.103 nan 8.210 nan 0.000 0.552 109 P HA -0.057 nan 4.420 nan 0.000 0.271 109 P C -0.766 176.503 177.300 -0.051 0.000 1.218 109 P CA -0.300 62.768 63.100 -0.054 0.000 0.780 109 P CB 0.388 32.103 31.700 0.025 0.000 0.901 110 W N 1.129 122.442 121.300 0.021 0.000 2.209 110 W HA 0.139 4.811 4.660 0.021 0.000 0.344 110 W C 1.923 178.451 176.519 0.014 0.000 1.285 110 W CA 0.330 57.686 57.345 0.019 0.000 1.267 110 W CB 0.044 29.515 29.460 0.018 0.000 1.167 110 W HN 0.529 nan 8.180 nan 0.000 0.574 111 G N 1.092 110.099 108.800 0.344 0.000 2.575 111 G HA2 -0.224 3.749 3.960 0.022 0.000 0.215 111 G HA3 -0.224 3.749 3.960 0.022 0.000 0.215 111 G C -0.168 174.823 174.900 0.152 0.000 1.262 111 G CA 0.933 46.146 45.100 0.188 0.000 0.807 111 G HN 0.460 nan 8.290 nan 0.000 0.567 112 D N -0.565 119.912 120.400 0.128 0.000 2.329 112 D HA 0.193 4.846 4.640 0.022 0.000 0.232 112 D C 0.890 177.168 176.300 -0.038 0.000 1.088 112 D CA -0.694 53.330 54.000 0.040 0.000 0.835 112 D CB 1.050 41.853 40.800 0.005 0.000 1.078 112 D HN -0.044 nan 8.370 nan 0.000 0.495 113 N N 3.010 121.689 118.700 -0.034 0.000 2.348 113 N HA -0.146 4.607 4.740 0.022 0.000 0.185 113 N C 1.107 176.426 175.510 -0.318 0.000 1.019 113 N CA 0.966 53.936 53.050 -0.133 0.000 0.880 113 N CB 0.124 38.596 38.487 -0.026 0.000 0.965 113 N HN 0.427 nan 8.380 nan 0.000 0.437 114 K N -0.341 119.910 120.400 -0.248 0.000 2.360 114 K HA -0.010 4.323 4.320 0.022 0.000 0.201 114 K C 0.765 177.092 176.600 -0.455 0.000 1.046 114 K CA 0.638 56.756 56.287 -0.282 0.000 0.945 114 K CB -0.006 32.394 32.500 -0.167 0.000 0.750 114 K HN 0.313 nan 8.250 nan 0.000 0.464 115 N N 1.047 119.394 118.700 -0.589 0.000 2.494 115 N HA -0.114 4.639 4.740 0.022 0.000 0.182 115 N C 1.636 176.510 175.510 -1.061 0.000 1.076 115 N CA 0.558 53.197 53.050 -0.685 0.000 0.908 115 N CB 0.142 38.289 38.487 -0.566 0.000 0.967 115 N HN 0.174 nan 8.380 nan 0.000 0.449 116 Q N 1.708 120.785 119.800 -1.204 0.000 2.096 116 Q HA -0.132 4.221 4.340 0.022 0.000 0.208 116 Q C 2.034 177.846 176.000 -0.314 0.000 0.993 116 Q CA 1.318 56.733 55.803 -0.647 0.000 0.862 116 Q CB -0.705 27.818 28.738 -0.358 0.000 0.915 116 Q HN 0.438 nan 8.270 nan 0.000 0.416 117 L N -0.637 120.355 121.223 -0.385 0.000 2.021 117 L HA -0.299 4.054 4.340 0.022 0.000 0.215 117 L C 2.028 178.751 176.870 -0.244 0.000 1.074 117 L CA 2.239 56.885 54.840 -0.324 0.000 0.760 117 L CB -0.248 41.544 42.059 -0.445 0.000 0.889 117 L HN 0.489 nan 8.230 nan 0.000 0.433 118 H N -1.665 117.330 119.070 -0.126 0.000 2.395 118 H HA -0.029 4.539 4.556 0.021 0.000 0.299 118 H C 2.147 177.499 175.328 0.040 0.000 1.070 118 H CA 0.707 56.726 56.048 -0.049 0.000 1.356 118 H CB -0.370 29.354 29.762 -0.063 0.000 1.401 118 H HN 0.479 nan 8.280 nan 0.000 0.524 119 G N 0.983 109.871 108.800 0.146 0.000 2.459 119 G HA2 -0.313 3.660 3.960 0.022 0.000 0.217 119 G HA3 -0.313 3.660 3.960 0.022 0.000 0.217 119 G C 1.096 176.112 174.900 0.195 0.000 1.183 119 G CA 1.414 46.676 45.100 0.271 0.000 0.776 119 G HN 0.314 nan 8.290 nan 0.000 0.552 120 D N 0.269 120.746 120.400 0.128 0.000 2.123 120 D HA -0.082 4.571 4.640 0.022 0.000 0.196 120 D C 2.281 178.656 176.300 0.125 0.000 0.992 120 D CA 1.291 55.353 54.000 0.103 0.000 0.833 120 D CB -0.170 40.660 40.800 0.049 0.000 0.954 120 D HN 0.368 nan 8.370 nan 0.000 0.455 121 K N 0.354 120.829 120.400 0.126 0.000 2.044 121 K HA -0.121 4.212 4.320 0.022 0.000 0.210 121 K C 1.890 178.696 176.600 0.343 0.000 1.049 121 K CA 1.102 57.491 56.287 0.170 0.000 0.927 121 K CB -0.437 32.138 32.500 0.125 0.000 0.713 121 K HN 0.124 nan 8.250 nan 0.000 0.443 122 L N -0.212 121.200 121.223 0.315 0.000 2.209 122 L HA 0.009 4.362 4.340 0.022 0.000 0.207 122 L C 2.077 179.076 176.870 0.216 0.000 1.094 122 L CA 0.447 55.466 54.840 0.298 0.000 0.790 122 L CB -0.169 42.003 42.059 0.189 0.000 0.932 122 L HN 0.257 nan 8.230 nan 0.000 0.447 123 M N -0.928 118.782 119.600 0.183 0.000 2.374 123 M HA -0.048 4.445 4.480 0.022 0.000 0.264 123 M C 2.150 178.542 176.300 0.152 0.000 1.067 123 M CA 1.120 56.506 55.300 0.143 0.000 1.103 123 M CB -1.246 31.423 32.600 0.115 0.000 1.402 123 M HN 0.241 nan 8.290 nan 0.000 0.444 124 A N -0.976 121.954 122.820 0.184 0.000 2.251 124 A HA 0.029 4.363 4.320 0.022 0.000 0.209 124 A C 0.702 178.403 177.584 0.195 0.000 1.187 124 A CA -0.476 51.659 52.037 0.162 0.000 0.823 124 A CB -0.769 18.315 19.000 0.140 0.000 0.846 124 A HN 0.333 nan 8.150 nan 0.000 0.486 125 F N 1.570 121.571 119.950 0.085 0.000 2.590 125 F HA 0.083 4.623 4.527 0.022 0.000 0.389 125 F C 0.201 175.996 175.800 -0.009 0.000 1.049 125 F CA -0.465 57.520 58.000 -0.025 0.000 1.199 125 F CB 0.358 39.196 39.000 -0.270 0.000 1.058 125 F HN 0.087 nan 8.300 nan 0.000 0.556 126 D N 5.384 125.451 120.400 -0.554 0.000 2.441 126 D HA 0.016 4.669 4.640 0.022 0.000 0.243 126 D C 1.218 177.303 176.300 -0.359 0.000 1.257 126 D CA 0.276 54.058 54.000 -0.364 0.000 1.027 126 D CB 0.651 41.272 40.800 -0.299 0.000 1.084 126 D HN 0.668 nan 8.370 nan 0.000 0.514 127 T N 2.916 117.462 114.554 -0.013 0.000 2.759 127 T HA -0.164 4.199 4.350 0.022 0.000 0.269 127 T C 1.845 176.572 174.700 0.045 0.000 1.042 127 T CA 0.751 62.929 62.100 0.130 0.000 1.140 127 T CB 0.185 69.145 68.868 0.152 0.000 0.864 127 T HN 0.332 nan 8.240 nan 0.000 0.455 128 R N 1.919 122.419 120.500 0.000 0.000 2.096 128 R HA 0.194 4.547 4.340 0.022 0.000 0.235 128 R C 1.563 177.855 176.300 -0.013 0.000 1.127 128 R CA 0.562 56.661 56.100 -0.001 0.000 0.968 128 R CB -1.462 28.834 30.300 -0.007 0.000 0.861 128 R HN 0.477 nan 8.270 nan 0.000 0.440 129 A N 2.607 125.398 122.820 -0.048 0.000 2.583 129 A HA 0.083 4.416 4.320 0.022 0.000 0.231 129 A C -1.219 176.357 177.584 -0.013 0.000 1.065 129 A CA -0.705 51.304 52.037 -0.047 0.000 0.760 129 A CB -0.183 18.759 19.000 -0.096 0.000 1.001 129 A HN 0.029 nan 8.150 nan 0.000 0.509 130 P HA -0.251 nan 4.420 nan 0.000 0.218 130 P C 1.652 178.964 177.300 0.020 0.000 1.165 130 P CA 2.189 65.293 63.100 0.008 0.000 0.922 130 P CB -0.080 31.624 31.700 0.005 0.000 0.794 131 M N -1.126 118.489 119.600 0.025 0.000 2.099 131 M HA -0.038 4.456 4.480 0.022 0.000 0.262 131 M C 2.027 178.369 176.300 0.070 0.000 1.067 131 M CA 2.045 57.373 55.300 0.045 0.000 1.124 131 M CB -1.180 31.454 32.600 0.057 0.000 1.353 131 M HN -0.141 nan 8.290 nan 0.000 0.410 132 A N -0.480 122.392 122.820 0.087 0.000 1.933 132 A HA 0.041 4.374 4.320 0.022 0.000 0.218 132 A C 2.271 179.924 177.584 0.116 0.000 1.175 132 A CA 1.781 53.912 52.037 0.158 0.000 0.628 132 A CB -1.294 17.828 19.000 0.204 0.000 0.814 132 A HN 0.592 nan 8.150 nan 0.000 0.444 133 A N -1.421 121.441 122.820 0.070 0.000 2.067 133 A HA -0.104 4.229 4.320 0.022 0.000 0.219 133 A C 1.924 179.538 177.584 0.049 0.000 1.158 133 A CA 1.270 53.340 52.037 0.055 0.000 0.661 133 A CB -0.262 18.759 19.000 0.036 0.000 0.801 133 A HN 0.470 nan 8.150 nan 0.000 0.452 134 Q N -1.085 118.743 119.800 0.047 0.000 2.403 134 Q HA 0.138 4.491 4.340 0.022 0.000 0.203 134 Q C 0.921 176.944 176.000 0.038 0.000 0.932 134 Q CA 0.628 56.454 55.803 0.037 0.000 0.945 134 Q CB 0.027 28.782 28.738 0.028 0.000 1.045 134 Q HN 0.891 nan 8.270 nan 0.000 0.511 135 G N 1.657 110.487 108.800 0.051 0.000 2.272 135 G HA2 -0.269 3.704 3.960 0.022 0.000 0.280 135 G HA3 -0.269 3.704 3.960 0.022 0.000 0.280 135 G C -0.054 174.865 174.900 0.031 0.000 1.067 135 G CA 0.410 45.536 45.100 0.043 0.000 0.902 135 G HN 0.243 nan 8.290 nan 0.000 0.500 136 M N -0.708 118.924 119.600 0.053 0.000 2.378 136 M HA 0.543 5.036 4.480 0.022 0.000 0.289 136 M C -0.717 175.648 176.300 0.110 0.000 1.136 136 M CA -0.799 54.531 55.300 0.049 0.000 0.917 136 M CB 3.032 35.649 32.600 0.027 0.000 1.669 136 M HN -0.043 nan 8.290 nan 0.000 0.461 137 V N 2.330 122.326 119.914 0.136 0.000 2.525 137 V HA 0.299 4.432 4.120 0.022 0.000 0.299 137 V C -0.415 175.832 176.094 0.255 0.000 1.034 137 V CA -0.862 61.571 62.300 0.222 0.000 0.863 137 V CB 2.051 34.025 31.823 0.252 0.000 0.999 137 V HN 0.825 nan 8.190 nan 0.000 0.423 138 E N 2.161 122.490 120.200 0.215 0.000 2.418 138 E HA 0.107 4.470 4.350 0.022 0.000 0.261 138 E C 0.961 177.723 176.600 0.269 0.000 1.070 138 E CA 0.104 56.629 56.400 0.208 0.000 0.931 138 E CB 0.632 30.418 29.700 0.143 0.000 0.954 138 E HN 0.682 nan 8.360 nan 0.000 0.439 139 T N 2.059 116.788 114.554 0.292 0.000 2.624 139 T HA -0.238 4.126 4.350 0.022 0.000 0.268 139 T C 1.638 176.427 174.700 0.148 0.000 1.041 139 T CA 1.466 63.726 62.100 0.266 0.000 1.159 139 T CB -0.114 68.922 68.868 0.280 0.000 0.863 139 T HN 0.394 nan 8.240 nan 0.000 0.434 140 R N 0.193 120.772 120.500 0.130 0.000 2.105 140 R HA -0.050 4.303 4.340 0.022 0.000 0.239 140 R C 2.515 178.876 176.300 0.102 0.000 1.135 140 R CA 1.015 57.170 56.100 0.092 0.000 0.967 140 R CB -0.710 29.634 30.300 0.074 0.000 0.861 140 R HN 0.273 nan 8.270 nan 0.000 0.442 141 V N 0.682 120.688 119.914 0.154 0.000 2.295 141 V HA -0.249 3.884 4.120 0.022 0.000 0.246 141 V C 1.956 178.223 176.094 0.288 0.000 1.049 141 V CA 1.748 64.187 62.300 0.232 0.000 1.024 141 V CB -0.566 31.413 31.823 0.261 0.000 0.648 141 V HN 0.204 nan 8.190 nan 0.000 0.447 142 F N 0.529 120.479 119.950 0.001 0.000 2.126 142 F HA -0.186 4.354 4.527 0.022 0.000 0.299 142 F C 2.016 177.739 175.800 -0.128 0.000 1.096 142 F CA 1.678 59.573 58.000 -0.174 0.000 1.255 142 F CB -0.260 38.289 39.000 -0.752 0.000 0.997 142 F HN 0.035 nan 8.300 nan 0.000 0.479 143 L N -0.168 120.972 121.223 -0.138 0.000 2.201 143 L HA -0.191 4.162 4.340 0.022 0.000 0.212 143 L C 2.463 179.225 176.870 -0.179 0.000 1.105 143 L CA 1.350 56.070 54.840 -0.201 0.000 0.775 143 L CB -0.876 41.147 42.059 -0.060 0.000 0.913 143 L HN 0.295 nan 8.230 nan 0.000 0.440 144 Q N -0.299 119.441 119.800 -0.101 0.000 2.167 144 Q HA -0.204 4.149 4.340 0.022 0.000 0.202 144 Q C 1.880 177.693 176.000 -0.311 0.000 0.970 144 Q CA 1.723 57.429 55.803 -0.162 0.000 0.855 144 Q CB 0.034 28.710 28.738 -0.103 0.000 0.911 144 Q HN 0.497 nan 8.270 nan 0.000 0.438 145 Y N -0.760 119.424 120.300 -0.193 0.000 2.503 145 Y HA -0.027 4.535 4.550 0.020 0.000 0.278 145 Y C 1.736 177.428 175.900 -0.347 0.000 1.111 145 Y CA 0.178 58.153 58.100 -0.207 0.000 1.270 145 Y CB 0.167 38.536 38.460 -0.151 0.000 1.063 145 Y HN 0.168 nan 8.280 nan 0.000 0.548 146 L N 1.601 122.565 121.223 -0.430 0.000 2.021 146 L HA -0.155 4.198 4.340 0.022 0.000 0.215 146 L C -0.922 175.772 176.870 -0.292 0.000 1.074 146 L CA 2.144 56.668 54.840 -0.526 0.000 0.760 146 L CB -1.484 40.185 42.059 -0.650 0.000 0.889 146 L HN -0.003 nan 8.230 nan 0.000 0.433 147 P HA -0.169 nan 4.420 nan 0.000 0.215 147 P C 1.583 178.699 177.300 -0.306 0.000 1.153 147 P CA 2.111 65.077 63.100 -0.222 0.000 0.853 147 P CB -0.253 31.337 31.700 -0.183 0.000 0.788 148 A N -0.592 122.066 122.820 -0.271 0.000 1.877 148 A HA -0.194 4.139 4.320 0.022 0.000 0.216 148 A C 2.238 179.726 177.584 -0.160 0.000 1.186 148 A CA 1.618 53.486 52.037 -0.281 0.000 0.620 148 A CB -1.681 17.323 19.000 0.007 0.000 0.822 148 A HN 0.107 nan 8.150 nan 0.000 0.443 149 I N -0.900 119.613 120.570 -0.094 0.000 2.163 149 I HA -0.286 3.897 4.170 0.022 0.000 0.243 149 I C 2.731 178.844 176.117 -0.008 0.000 1.085 149 I CA 1.892 63.169 61.300 -0.039 0.000 1.347 149 I CB -0.346 37.596 38.000 -0.098 0.000 1.044 149 I HN 0.419 nan 8.210 nan 0.000 0.408 150 R N 1.394 121.851 120.500 -0.071 0.000 2.070 150 R HA -0.189 4.164 4.340 0.022 0.000 0.233 150 R C 2.412 178.713 176.300 0.001 0.000 1.137 150 R CA 1.765 57.856 56.100 -0.014 0.000 0.945 150 R CB -0.370 29.889 30.300 -0.068 0.000 0.845 150 R HN 0.327 nan 8.270 nan 0.000 0.430 151 A N 1.263 124.008 122.820 -0.124 0.000 1.908 151 A HA -0.154 4.179 4.320 0.022 0.000 0.218 151 A C 2.265 179.858 177.584 0.015 0.000 1.181 151 A CA 1.511 53.471 52.037 -0.127 0.000 0.627 151 A CB -0.629 18.131 19.000 -0.400 0.000 0.818 151 A HN 0.393 nan 8.150 nan 0.000 0.445 152 L N -2.077 119.184 121.223 0.063 0.000 2.083 152 L HA -0.190 4.164 4.340 0.022 0.000 0.209 152 L C 2.589 179.632 176.870 0.288 0.000 1.083 152 L CA 1.363 56.334 54.840 0.219 0.000 0.752 152 L CB -0.445 41.766 42.059 0.253 0.000 0.899 152 L HN 0.777 nan 8.230 nan 0.000 0.433 153 W N 1.312 122.633 121.300 0.035 0.000 2.467 153 W HA -0.140 4.534 4.660 0.025 0.000 0.275 153 W C 1.905 178.434 176.519 0.016 0.000 1.239 153 W CA 0.944 58.300 57.345 0.019 0.000 1.266 153 W CB 0.198 29.649 29.460 -0.015 0.000 1.112 153 W HN 0.246 nan 8.180 nan 0.000 0.576 154 E N 0.280 120.500 120.200 0.033 0.000 2.268 154 E HA -0.178 4.186 4.350 0.022 0.000 0.195 154 E C 0.132 176.696 176.600 -0.060 0.000 0.995 154 E CA 0.608 56.967 56.400 -0.069 0.000 0.836 154 E CB -0.236 29.456 29.700 -0.014 0.000 0.763 154 E HN 0.124 nan 8.360 nan 0.000 0.491 155 D N -0.294 120.124 120.400 0.030 0.000 2.425 155 D HA -0.035 4.618 4.640 0.022 0.000 0.247 155 D C 1.196 177.517 176.300 0.035 0.000 1.147 155 D CA 0.166 54.224 54.000 0.096 0.000 0.879 155 D CB 0.947 41.913 40.800 0.276 0.000 1.179 155 D HN -0.055 nan 8.370 nan 0.000 0.456 156 S N 2.019 117.740 115.700 0.036 0.000 2.423 156 S HA -0.092 4.391 4.470 0.022 0.000 0.231 156 S C 2.025 176.640 174.600 0.025 0.000 1.014 156 S CA 0.765 58.966 58.200 0.002 0.000 0.965 156 S CB -0.281 62.925 63.200 0.010 0.000 0.785 156 S HN 0.563 nan 8.310 nan 0.000 0.495 157 G N 2.189 111.035 108.800 0.077 0.000 2.404 157 G HA2 -0.014 3.959 3.960 0.022 0.000 0.215 157 G HA3 -0.014 3.959 3.960 0.022 0.000 0.215 157 G C 1.399 176.292 174.900 -0.013 0.000 1.174 157 G CA 0.860 45.969 45.100 0.015 0.000 0.780 157 G HN 0.475 nan 8.290 nan 0.000 0.537 158 I N 0.924 121.532 120.570 0.064 0.000 2.226 158 I HA -0.133 4.050 4.170 0.022 0.000 0.245 158 I C 2.858 179.049 176.117 0.122 0.000 1.100 158 I CA 0.949 62.319 61.300 0.117 0.000 1.374 158 I CB -1.050 37.096 38.000 0.244 0.000 1.057 158 I HN 0.246 nan 8.210 nan 0.000 0.413 159 Q N 0.520 120.312 119.800 -0.013 0.000 2.096 159 Q HA -0.196 4.157 4.340 0.022 0.000 0.204 159 Q C 2.017 178.068 176.000 0.084 0.000 0.982 159 Q CA 1.186 56.942 55.803 -0.078 0.000 0.850 159 Q CB -0.457 28.157 28.738 -0.207 0.000 0.901 159 Q HN 0.551 nan 8.270 nan 0.000 0.422 160 N N 0.706 119.438 118.700 0.054 0.000 2.084 160 N HA -0.133 4.620 4.740 0.022 0.000 0.190 160 N C 1.764 177.338 175.510 0.107 0.000 1.030 160 N CA 1.452 54.539 53.050 0.062 0.000 0.849 160 N CB -0.285 38.216 38.487 0.023 0.000 1.012 160 N HN 0.240 nan 8.380 nan 0.000 0.423 161 A N 0.503 123.391 122.820 0.113 0.000 1.892 161 A HA -0.235 4.098 4.320 0.022 0.000 0.218 161 A C 2.187 179.991 177.584 0.368 0.000 1.188 161 A CA 1.537 53.681 52.037 0.177 0.000 0.631 161 A CB -1.219 17.825 19.000 0.074 0.000 0.822 161 A HN 0.487 nan 8.150 nan 0.000 0.447 162 Y N 1.216 121.672 120.300 0.259 0.000 2.165 162 Y HA -0.243 4.318 4.550 0.018 0.000 0.286 162 Y C 1.786 177.783 175.900 0.161 0.000 1.155 162 Y CA 2.127 60.401 58.100 0.290 0.000 1.164 162 Y CB -0.214 38.450 38.460 0.340 0.000 0.978 162 Y HN 0.372 nan 8.280 nan 0.000 0.513 163 D N 0.015 120.450 120.400 0.058 0.000 2.219 163 D HA -0.118 4.536 4.640 0.022 0.000 0.205 163 D C 1.181 177.416 176.300 -0.107 0.000 0.970 163 D CA 1.144 55.110 54.000 -0.058 0.000 0.851 163 D CB -0.207 40.616 40.800 0.039 0.000 0.943 163 D HN 0.460 nan 8.370 nan 0.000 0.488 164 R N 1.249 121.738 120.500 -0.018 0.000 2.752 164 R HA 0.148 4.501 4.340 0.022 0.000 0.279 164 R C 1.625 177.831 176.300 -0.156 0.000 1.212 164 R CA -0.151 55.945 56.100 -0.007 0.000 1.169 164 R CB 0.042 30.406 30.300 0.107 0.000 1.286 164 R HN 0.255 nan 8.270 nan 0.000 0.564 165 R N 0.668 120.891 120.500 -0.462 0.000 2.237 165 R HA -0.008 4.345 4.340 0.022 0.000 0.219 165 R C 1.494 177.302 176.300 -0.820 0.000 1.080 165 R CA 0.586 56.045 56.100 -1.068 0.000 0.995 165 R CB -0.172 29.644 30.300 -0.807 0.000 0.875 165 R HN 0.075 nan 8.270 nan 0.000 0.462 166 R N 1.127 121.365 120.500 -0.438 0.000 2.170 166 R HA -0.129 4.224 4.340 0.022 0.000 0.242 166 R C 1.105 177.271 176.300 -0.224 0.000 1.145 166 R CA 1.869 57.801 56.100 -0.280 0.000 0.984 166 R CB -0.059 30.140 30.300 -0.170 0.000 0.869 166 R HN 0.550 nan 8.270 nan 0.000 0.455 167 E N -0.813 119.264 120.200 -0.205 0.000 2.489 167 E HA 0.015 4.378 4.350 0.022 0.000 0.193 167 E C -0.236 176.457 176.600 0.155 0.000 1.057 167 E CA 0.205 56.615 56.400 0.017 0.000 0.866 167 E CB 0.279 30.070 29.700 0.151 0.000 0.916 167 E HN 0.186 nan 8.360 nan 0.000 0.500 168 F N -1.852 118.082 119.950 -0.028 0.000 2.985 168 F HA 0.393 4.933 4.527 0.022 0.000 0.322 168 F C -1.136 174.654 175.800 -0.017 0.000 1.187 168 F CA -1.675 56.315 58.000 -0.017 0.000 0.910 168 F CB 1.051 40.044 39.000 -0.012 0.000 1.411 168 F HN -0.408 nan 8.300 nan 0.000 0.492 169 Q N 1.968 121.888 119.800 0.200 0.000 2.465 169 Q HA 0.572 4.925 4.340 0.022 0.000 0.237 169 Q C -2.039 174.039 176.000 0.131 0.000 1.051 169 Q CA -0.411 55.439 55.803 0.078 0.000 0.874 169 Q CB 1.122 29.906 28.738 0.076 0.000 1.207 169 Q HN 0.724 nan 8.270 nan 0.000 0.508 170 L N 3.503 124.744 121.223 0.029 0.000 2.313 170 L HA 0.784 5.137 4.340 0.022 0.000 0.283 170 L C 0.211 177.114 176.870 0.055 0.000 1.013 170 L CA -0.145 54.752 54.840 0.095 0.000 0.816 170 L CB 1.646 43.757 42.059 0.088 0.000 1.236 170 L HN 0.668 nan 8.230 nan 0.000 0.419 171 G N 2.714 111.563 108.800 0.081 0.000 2.554 171 G HA2 0.141 4.114 3.960 0.022 0.000 0.238 171 G HA3 0.141 4.114 3.960 0.022 0.000 0.238 171 G C 0.417 175.357 174.900 0.067 0.000 1.259 171 G CA -0.234 44.906 45.100 0.067 0.000 0.843 171 G HN 0.836 nan 8.290 nan 0.000 0.582 172 E N 0.282 120.509 120.200 0.044 0.000 2.153 172 E HA -0.154 4.209 4.350 0.022 0.000 0.194 172 E C 2.759 179.379 176.600 0.033 0.000 0.988 172 E CA 1.707 58.123 56.400 0.027 0.000 0.811 172 E CB -0.018 29.680 29.700 -0.003 0.000 0.746 172 E HN 0.533 nan 8.360 nan 0.000 0.466 173 S N -0.428 115.307 115.700 0.058 0.000 2.522 173 S HA -0.014 4.469 4.470 0.022 0.000 0.227 173 S C 1.984 176.664 174.600 0.133 0.000 0.986 173 S CA 0.328 58.566 58.200 0.063 0.000 0.929 173 S CB -0.195 63.151 63.200 0.243 0.000 0.769 173 S HN 0.056 nan 8.310 nan 0.000 0.529 174 V N 2.595 122.588 119.914 0.131 0.000 2.255 174 V HA -0.224 3.909 4.120 0.022 0.000 0.247 174 V C 2.756 178.793 176.094 -0.095 0.000 1.051 174 V CA 2.360 64.705 62.300 0.076 0.000 1.018 174 V CB -0.794 31.072 31.823 0.072 0.000 0.641 174 V HN 0.638 nan 8.190 nan 0.000 0.445 175 K N -0.643 119.707 120.400 -0.084 0.000 2.057 175 K HA -0.240 4.093 4.320 0.022 0.000 0.206 175 K C 2.236 178.739 176.600 -0.161 0.000 1.050 175 K CA 1.770 57.911 56.287 -0.243 0.000 0.935 175 K CB -0.518 31.943 32.500 -0.066 0.000 0.715 175 K HN 0.509 nan 8.250 nan 0.000 0.439 176 Y N 0.285 120.453 120.300 -0.221 0.000 2.114 176 Y HA -0.273 4.290 4.550 0.021 0.000 0.282 176 Y C 1.511 177.200 175.900 -0.352 0.000 1.165 176 Y CA 2.236 60.144 58.100 -0.320 0.000 1.148 176 Y CB -0.292 37.876 38.460 -0.488 0.000 0.972 176 Y HN 0.079 nan 8.280 nan 0.000 0.504 177 F N -0.721 119.159 119.950 -0.117 0.000 2.293 177 F HA -0.124 4.416 4.527 0.021 0.000 0.297 177 F C 2.156 177.773 175.800 -0.305 0.000 1.089 177 F CA 0.616 58.485 58.000 -0.218 0.000 1.377 177 F CB -0.267 38.690 39.000 -0.072 0.000 1.051 177 F HN 0.019 nan 8.300 nan 0.000 0.511 178 L N -0.191 120.860 121.223 -0.286 0.000 2.083 178 L HA -0.224 4.129 4.340 0.022 0.000 0.209 178 L C 1.552 178.163 176.870 -0.432 0.000 1.083 178 L CA 1.125 55.581 54.840 -0.640 0.000 0.752 178 L CB -0.517 40.579 42.059 -1.606 0.000 0.899 178 L HN 0.053 nan 8.230 nan 0.000 0.433 179 D N -0.338 119.914 120.400 -0.247 0.000 2.378 179 D HA -0.081 4.572 4.640 0.022 0.000 0.227 179 D C 1.054 177.288 176.300 -0.110 0.000 1.012 179 D CA 0.687 54.674 54.000 -0.022 0.000 0.905 179 D CB -0.060 40.740 40.800 -0.000 0.000 0.895 179 D HN 0.283 nan 8.370 nan 0.000 0.532 180 N N 0.075 118.663 118.700 -0.186 0.000 2.235 180 N HA 0.129 4.882 4.740 0.022 0.000 0.231 180 N C 1.535 176.985 175.510 -0.102 0.000 1.177 180 N CA -0.081 52.859 53.050 -0.182 0.000 0.874 180 N CB 0.862 39.148 38.487 -0.335 0.000 1.097 180 N HN 0.185 nan 8.380 nan 0.000 0.518 181 L N 0.776 121.966 121.223 -0.056 0.000 2.261 181 L HA -0.219 4.134 4.340 0.022 0.000 0.216 181 L C 1.866 178.726 176.870 -0.017 0.000 1.114 181 L CA 1.169 56.003 54.840 -0.009 0.000 0.777 181 L CB -0.385 41.675 42.059 0.002 0.000 0.910 181 L HN 0.143 nan 8.230 nan 0.000 0.440 182 D N 1.142 121.525 120.400 -0.029 0.000 2.092 182 D HA -0.279 4.375 4.640 0.022 0.000 0.193 182 D C 1.883 178.165 176.300 -0.030 0.000 0.994 182 D CA 1.949 55.936 54.000 -0.022 0.000 0.828 182 D CB -0.396 40.393 40.800 -0.017 0.000 0.963 182 D HN 0.456 nan 8.370 nan 0.000 0.450 183 K N 0.729 121.090 120.400 -0.065 0.000 2.186 183 K HA 0.058 4.391 4.320 0.022 0.000 0.202 183 K C 2.381 178.826 176.600 -0.258 0.000 1.052 183 K CA 0.487 56.730 56.287 -0.074 0.000 0.965 183 K CB -0.374 32.114 32.500 -0.020 0.000 0.746 183 K HN 0.175 nan 8.250 nan 0.000 0.457 184 L N 1.201 122.161 121.223 -0.438 0.000 2.131 184 L HA -0.027 4.326 4.340 0.022 0.000 0.210 184 L C 2.461 179.297 176.870 -0.058 0.000 1.092 184 L CA 1.399 55.829 54.840 -0.684 0.000 0.759 184 L CB -0.850 41.003 42.059 -0.344 0.000 0.903 184 L HN 0.500 nan 8.230 nan 0.000 0.435 185 G N 0.379 109.214 108.800 0.059 0.000 2.848 185 G HA2 0.123 4.096 3.960 0.022 0.000 0.208 185 G HA3 0.123 4.096 3.960 0.022 0.000 0.208 185 G C 0.682 175.638 174.900 0.093 0.000 1.152 185 G CA 0.169 45.339 45.100 0.117 0.000 0.789 185 G HN 0.215 nan 8.290 nan 0.000 0.531 186 V N -1.710 118.267 119.914 0.105 0.000 2.530 186 V HA 0.360 4.493 4.120 0.022 0.000 0.282 186 V C -0.699 175.493 176.094 0.163 0.000 1.048 186 V CA -1.948 60.422 62.300 0.116 0.000 0.997 186 V CB 1.627 33.519 31.823 0.116 0.000 0.987 186 V HN -0.032 nan 8.190 nan 0.000 0.477 187 P HA -0.125 nan 4.420 nan 0.000 0.217 187 P C 0.329 177.719 177.300 0.150 0.000 1.148 187 P CA 1.354 64.529 63.100 0.125 0.000 0.828 187 P CB 0.199 31.948 31.700 0.081 0.000 0.783 188 D N -1.143 119.339 120.400 0.137 0.000 3.123 188 D HA 0.076 4.729 4.640 0.022 0.000 0.305 188 D C -0.197 176.188 176.300 0.141 0.000 1.373 188 D CA -0.760 53.309 54.000 0.116 0.000 0.889 188 D CB -0.982 39.859 40.800 0.068 0.000 1.070 188 D HN 0.251 nan 8.370 nan 0.000 0.494 189 Y N 1.234 121.579 120.300 0.074 0.000 2.677 189 Y HA 0.111 4.675 4.550 0.023 0.000 0.335 189 Y C -0.219 175.686 175.900 0.008 0.000 1.162 189 Y CA -0.111 58.022 58.100 0.054 0.000 1.483 189 Y CB 0.165 38.684 38.460 0.098 0.000 1.209 189 Y HN 0.004 nan 8.280 nan 0.000 0.528 190 I N 9.916 130.286 120.570 -0.334 0.000 2.307 190 I HA 0.297 4.480 4.170 0.022 0.000 0.289 190 I C -2.187 173.530 176.117 -0.667 0.000 1.021 190 I CA -2.313 58.714 61.300 -0.455 0.000 1.224 190 I CB 0.882 38.779 38.000 -0.172 0.000 1.376 190 I HN 0.559 nan 8.210 nan 0.000 0.470 191 P HA -0.007 nan 4.420 nan 0.000 0.264 191 P C -0.171 177.006 177.300 -0.205 0.000 1.183 191 P CA 0.100 62.900 63.100 -0.501 0.000 0.763 191 P CB 0.457 31.938 31.700 -0.366 0.000 0.807 192 S N 2.198 117.866 115.700 -0.053 0.000 2.681 192 S HA 0.157 4.641 4.470 0.022 0.000 0.270 192 S C 1.268 175.791 174.600 -0.128 0.000 1.209 192 S CA -0.455 57.716 58.200 -0.049 0.000 0.988 192 S CB 0.621 63.838 63.200 0.028 0.000 1.006 192 S HN 0.441 nan 8.310 nan 0.000 0.558 193 Q N -0.146 119.581 119.800 -0.122 0.000 2.077 193 Q HA -0.256 4.097 4.340 0.022 0.000 0.206 193 Q C 2.248 178.120 176.000 -0.214 0.000 0.989 193 Q CA 2.115 57.810 55.803 -0.180 0.000 0.853 193 Q CB -0.337 28.341 28.738 -0.100 0.000 0.907 193 Q HN 0.798 nan 8.270 nan 0.000 0.418 194 Q N 0.688 120.408 119.800 -0.133 0.000 2.124 194 Q HA -0.172 4.181 4.340 0.022 0.000 0.202 194 Q C 1.241 177.121 176.000 -0.200 0.000 0.977 194 Q CA 1.699 57.404 55.803 -0.164 0.000 0.850 194 Q CB -0.029 28.669 28.738 -0.065 0.000 0.901 194 Q HN 0.341 nan 8.270 nan 0.000 0.429 195 D N -0.461 119.931 120.400 -0.014 0.000 2.117 195 D HA -0.120 4.533 4.640 0.022 0.000 0.198 195 D C 1.788 178.077 176.300 -0.019 0.000 0.982 195 D CA 1.068 55.182 54.000 0.191 0.000 0.828 195 D CB -0.152 40.871 40.800 0.372 0.000 0.967 195 D HN 0.338 nan 8.370 nan 0.000 0.464 196 I N 0.508 120.873 120.570 -0.342 0.000 2.361 196 I HA -0.212 3.971 4.170 0.022 0.000 0.251 196 I C 2.324 178.071 176.117 -0.616 0.000 1.133 196 I CA 0.578 61.404 61.300 -0.790 0.000 1.413 196 I CB -0.039 37.151 38.000 -1.351 0.000 1.073 196 I HN -0.034 nan 8.210 nan 0.000 0.424 197 L N -0.332 120.630 121.223 -0.435 0.000 2.093 197 L HA -0.188 4.165 4.340 0.022 0.000 0.208 197 L C 2.309 179.022 176.870 -0.262 0.000 1.085 197 L CA 1.252 55.897 54.840 -0.326 0.000 0.755 197 L CB -0.304 41.579 42.059 -0.293 0.000 0.904 197 L HN 0.252 nan 8.230 nan 0.000 0.435 198 L N -0.419 120.629 121.223 -0.292 0.000 2.341 198 L HA 0.107 4.461 4.340 0.022 0.000 0.214 198 L C 1.376 178.270 176.870 0.039 0.000 1.115 198 L CA -0.281 54.403 54.840 -0.261 0.000 0.820 198 L CB -0.265 41.365 42.059 -0.715 0.000 0.944 198 L HN 0.095 nan 8.230 nan 0.000 0.452 199 A N 0.828 123.714 122.820 0.111 0.000 2.548 199 A HA 0.164 4.497 4.320 0.022 0.000 0.247 199 A C 0.237 177.865 177.584 0.072 0.000 1.067 199 A CA 0.100 52.218 52.037 0.135 0.000 0.757 199 A CB -0.074 18.925 19.000 -0.002 0.000 0.996 199 A HN 0.216 nan 8.150 nan 0.000 0.504 200 R N 2.102 122.657 120.500 0.093 0.000 2.229 200 R HA 0.512 4.865 4.340 0.022 0.000 0.332 200 R C -0.422 175.922 176.300 0.073 0.000 0.989 200 R CA -0.145 56.000 56.100 0.075 0.000 0.842 200 R CB 0.289 30.634 30.300 0.075 0.000 1.119 200 R HN 0.755 nan 8.270 nan 0.000 0.456 201 R N 5.527 126.081 120.500 0.089 0.000 2.532 201 R HA 0.523 4.876 4.340 0.022 0.000 0.297 201 R C -2.364 174.000 176.300 0.108 0.000 0.984 201 R CA -1.908 54.247 56.100 0.092 0.000 0.884 201 R CB 1.527 31.887 30.300 0.101 0.000 1.182 201 R HN 0.557 nan 8.270 nan 0.000 0.442 202 P HA 0.098 nan 4.420 nan 0.000 0.272 202 P C -0.913 176.454 177.300 0.112 0.000 1.223 202 P CA -0.173 62.983 63.100 0.093 0.000 0.784 202 P CB 0.966 32.708 31.700 0.071 0.000 0.923 203 T N 2.480 117.092 114.554 0.098 0.000 2.743 203 T HA 0.194 4.557 4.350 0.022 0.000 0.292 203 T C 1.132 175.832 174.700 0.001 0.000 0.972 203 T CA -0.434 61.691 62.100 0.042 0.000 0.967 203 T CB 0.936 69.793 68.868 -0.017 0.000 0.926 203 T HN 0.309 nan 8.240 nan 0.000 0.459 204 K N 1.891 122.285 120.400 -0.010 0.000 2.166 204 K HA 0.184 4.517 4.320 0.022 0.000 0.201 204 K C 1.681 178.267 176.600 -0.023 0.000 1.052 204 K CA 0.226 56.513 56.287 0.001 0.000 0.969 204 K CB 0.292 32.802 32.500 0.016 0.000 0.761 204 K HN 0.639 nan 8.250 nan 0.000 0.459 205 G N 0.616 109.368 108.800 -0.079 0.000 3.434 205 G HA2 0.460 4.433 3.960 0.022 0.000 0.197 205 G HA3 0.460 4.433 3.960 0.022 0.000 0.197 205 G C -0.546 174.261 174.900 -0.155 0.000 1.559 205 G CA -0.578 44.473 45.100 -0.082 0.000 0.852 205 G HN -0.027 nan 8.290 nan 0.000 0.682 206 I N 0.793 121.266 120.570 -0.161 0.000 2.509 206 I HA 0.410 4.593 4.170 0.022 0.000 0.293 206 I C -0.992 175.054 176.117 -0.118 0.000 1.020 206 I CA -0.801 60.422 61.300 -0.128 0.000 1.088 206 I CB 2.187 40.163 38.000 -0.040 0.000 1.267 206 I HN 0.304 nan 8.210 nan 0.000 0.430 207 H N 4.212 123.318 119.070 0.060 0.000 2.621 207 H HA 0.573 5.142 4.556 0.022 0.000 0.360 207 H C -1.080 174.302 175.328 0.091 0.000 1.163 207 H CA -0.769 55.328 56.048 0.081 0.000 1.194 207 H CB 2.337 32.160 29.762 0.101 0.000 1.649 207 H HN 0.538 nan 8.280 nan 0.000 0.532 208 E N 1.421 121.772 120.200 0.251 0.000 2.331 208 E HA 0.348 4.711 4.350 0.022 0.000 0.275 208 E C -1.814 174.928 176.600 0.237 0.000 0.895 208 E CA -0.685 55.830 56.400 0.192 0.000 0.753 208 E CB 2.442 32.207 29.700 0.108 0.000 1.216 208 E HN 0.471 nan 8.360 nan 0.000 0.434 209 Y N 2.221 122.598 120.300 0.128 0.000 2.457 209 Y HA 0.360 4.924 4.550 0.022 0.000 0.343 209 Y C -1.465 174.559 175.900 0.206 0.000 0.994 209 Y CA -0.729 57.452 58.100 0.136 0.000 1.031 209 Y CB 1.782 40.306 38.460 0.108 0.000 1.246 209 Y HN 0.439 nan 8.280 nan 0.000 0.449 210 D N 6.724 126.911 120.400 -0.355 0.000 2.408 210 D HA 0.372 5.025 4.640 0.022 0.000 0.243 210 D C -1.193 175.023 176.300 -0.139 0.000 1.075 210 D CA 0.116 54.005 54.000 -0.185 0.000 0.832 210 D CB 1.515 42.194 40.800 -0.201 0.000 1.162 210 D HN 0.393 nan 8.370 nan 0.000 0.515 211 F N -0.870 119.076 119.950 -0.006 0.000 2.626 211 F HA 0.600 5.140 4.527 0.022 0.000 0.311 211 F C -0.670 175.224 175.800 0.157 0.000 1.088 211 F CA -1.225 56.819 58.000 0.074 0.000 0.949 211 F CB 1.236 40.345 39.000 0.180 0.000 1.322 211 F HN 0.004 nan 8.300 nan 0.000 0.461 212 E N 2.177 122.521 120.200 0.240 0.000 2.227 212 E HA 0.742 5.105 4.350 0.022 0.000 0.268 212 E C -1.348 175.401 176.600 0.248 0.000 0.907 212 E CA -0.974 55.548 56.400 0.204 0.000 0.786 212 E CB 3.024 32.785 29.700 0.101 0.000 1.191 212 E HN 0.633 nan 8.360 nan 0.000 0.411 213 I N 2.011 122.725 120.570 0.241 0.000 2.418 213 I HA 0.220 4.404 4.170 0.022 0.000 0.287 213 I C -0.473 175.720 176.117 0.126 0.000 1.008 213 I CA -1.234 60.139 61.300 0.122 0.000 1.104 213 I CB 1.381 39.369 38.000 -0.021 0.000 1.264 213 I HN 0.416 nan 8.210 nan 0.000 0.438 214 K N 5.602 126.056 120.400 0.090 0.000 3.311 214 K HA -0.270 4.063 4.320 0.022 0.000 0.270 214 K C 0.215 176.846 176.600 0.051 0.000 0.927 214 K CA 0.698 57.023 56.287 0.064 0.000 0.706 214 K CB -1.538 30.994 32.500 0.054 0.000 1.418 214 K HN 1.018 nan 8.250 nan 0.000 0.459 215 N N -2.337 116.393 118.700 0.049 0.000 2.815 215 N HA -0.219 4.534 4.740 0.022 0.000 0.247 215 N C -0.312 175.199 175.510 0.003 0.000 1.030 215 N CA 1.063 54.127 53.050 0.023 0.000 0.881 215 N CB -0.690 37.802 38.487 0.009 0.000 1.134 215 N HN 0.138 nan 8.380 nan 0.000 0.582 216 V N 2.061 121.991 119.914 0.028 0.000 2.385 216 V HA 0.315 4.448 4.120 0.022 0.000 0.269 216 V C -1.827 174.232 176.094 -0.059 0.000 1.043 216 V CA -0.955 61.317 62.300 -0.046 0.000 0.906 216 V CB 1.261 33.070 31.823 -0.022 0.000 0.995 216 V HN -0.032 nan 8.190 nan 0.000 0.467 217 P HA 0.457 nan 4.420 nan 0.000 0.292 217 P C -1.187 175.860 177.300 -0.422 0.000 1.287 217 P CA -0.379 62.610 63.100 -0.185 0.000 0.800 217 P CB 0.823 32.432 31.700 -0.152 0.000 0.945 218 F N 2.019 121.697 119.950 -0.453 0.000 2.469 218 F HA 0.483 5.024 4.527 0.022 0.000 0.332 218 F C 1.086 176.603 175.800 -0.472 0.000 1.103 218 F CA -0.560 57.106 58.000 -0.556 0.000 0.979 218 F CB 2.352 40.694 39.000 -1.098 0.000 1.137 218 F HN 0.155 nan 8.300 nan 0.000 0.463 219 K N 4.966 125.304 120.400 -0.104 0.000 2.449 219 K HA 0.500 4.833 4.320 0.022 0.000 0.257 219 K C -1.305 175.337 176.600 0.070 0.000 0.989 219 K CA -0.456 55.810 56.287 -0.034 0.000 0.916 219 K CB 0.892 33.367 32.500 -0.041 0.000 1.136 219 K HN 0.836 nan 8.250 nan 0.000 0.439 220 M N 5.337 125.033 119.600 0.160 0.000 2.205 220 M HA 0.301 4.794 4.480 0.022 0.000 0.344 220 M C -1.581 174.832 176.300 0.187 0.000 1.085 220 M CA -0.807 54.634 55.300 0.236 0.000 1.001 220 M CB 1.447 34.297 32.600 0.417 0.000 1.626 220 M HN 0.305 nan 8.290 nan 0.000 0.442 221 V N 4.167 124.156 119.914 0.126 0.000 2.407 221 V HA 0.280 4.413 4.120 0.022 0.000 0.291 221 V C -0.743 175.383 176.094 0.054 0.000 1.018 221 V CA -0.776 61.578 62.300 0.089 0.000 0.842 221 V CB 1.656 33.507 31.823 0.047 0.000 0.996 221 V HN 0.759 nan 8.190 nan 0.000 0.426 222 D N 4.714 125.164 120.400 0.084 0.000 2.347 222 D HA 0.315 4.968 4.640 0.022 0.000 0.235 222 D C -0.362 175.918 176.300 -0.032 0.000 1.149 222 D CA -0.064 53.960 54.000 0.041 0.000 0.850 222 D CB 1.469 42.351 40.800 0.136 0.000 1.061 222 D HN 0.280 nan 8.370 nan 0.000 0.487 223 V N 4.022 123.861 119.914 -0.125 0.000 2.364 223 V HA 0.551 4.684 4.120 0.022 0.000 0.272 223 V C 1.678 177.769 176.094 -0.006 0.000 1.036 223 V CA -0.804 61.408 62.300 -0.146 0.000 0.880 223 V CB 0.767 32.330 31.823 -0.432 0.000 0.991 223 V HN 0.632 nan 8.190 nan 0.000 0.460 224 G N 3.599 112.464 108.800 0.108 0.000 2.945 224 G HA2 0.356 4.329 3.960 0.022 0.000 0.248 224 G HA3 0.356 4.329 3.960 0.022 0.000 0.248 224 G C 0.466 175.640 174.900 0.458 0.000 1.250 224 G CA 0.367 45.586 45.100 0.198 0.000 0.886 224 G HN 1.132 nan 8.290 nan 0.000 0.609 234 F N 0.932 120.479 119.950 -0.673 0.000 2.699 234 F HA 0.246 4.786 4.527 0.022 0.000 0.298 234 F C 1.423 176.903 175.800 -0.534 0.000 1.154 234 F CA 1.419 58.781 58.000 -1.065 0.000 1.457 234 F CB -0.777 37.991 39.000 -0.387 0.000 1.106 234 F HN -0.147 nan 8.300 nan 0.000 0.585 235 E N -0.018 119.780 120.200 -0.671 0.000 2.230 235 E HA -0.045 4.318 4.350 0.022 0.000 0.192 235 E C 1.623 178.167 176.600 -0.094 0.000 0.987 235 E CA 0.994 57.193 56.400 -0.335 0.000 0.841 235 E CB -0.293 29.143 29.700 -0.440 0.000 0.783 235 E HN 0.506 nan 8.360 nan 0.000 0.481 236 C N 0.487 119.742 119.300 -0.076 0.000 2.697 236 C HA 0.181 4.654 4.460 0.022 0.000 0.267 236 C C 1.883 177.052 174.990 0.298 0.000 1.278 236 C CA -0.458 58.608 59.018 0.079 0.000 1.708 236 C CB -1.300 26.465 27.740 0.041 0.000 1.860 236 C HN 0.381 nan 8.230 nan 0.000 0.589 237 F N 1.311 121.341 119.950 0.134 0.000 2.664 237 F HA -0.069 4.471 4.527 0.022 0.000 0.297 237 F C 0.504 176.425 175.800 0.201 0.000 1.164 237 F CA 0.120 58.271 58.000 0.252 0.000 1.472 237 F CB -0.249 38.942 39.000 0.320 0.000 1.108 237 F HN 0.278 nan 8.300 nan 0.000 0.596 238 D N -0.065 120.515 120.400 0.299 0.000 2.312 238 D HA 0.110 4.764 4.640 0.022 0.000 0.252 238 D C 0.548 176.925 176.300 0.128 0.000 1.150 238 D CA 0.290 54.399 54.000 0.182 0.000 0.870 238 D CB 1.033 41.910 40.800 0.127 0.000 1.153 238 D HN -0.129 nan 8.370 nan 0.000 0.457 239 S N -0.229 115.532 115.700 0.102 0.000 3.641 239 S HA -0.145 4.339 4.470 0.022 0.000 0.346 239 S C 0.229 174.861 174.600 0.053 0.000 1.074 239 S CA -0.030 58.207 58.200 0.061 0.000 1.026 239 S CB -1.294 61.927 63.200 0.036 0.000 0.908 239 S HN 0.357 nan 8.310 nan 0.000 0.479 240 V N 1.417 121.379 119.914 0.080 0.000 2.555 240 V HA 0.145 4.278 4.120 0.022 0.000 0.286 240 V C 1.646 177.747 176.094 0.011 0.000 1.044 240 V CA 0.580 62.904 62.300 0.039 0.000 1.026 240 V CB 1.363 33.202 31.823 0.027 0.000 0.981 240 V HN 0.617 nan 8.190 nan 0.000 0.480 241 T N 2.314 116.860 114.554 -0.014 0.000 2.953 241 T HA 0.054 4.417 4.350 0.022 0.000 0.247 241 T C 0.702 175.386 174.700 -0.026 0.000 1.029 241 T CA 0.863 62.950 62.100 -0.021 0.000 1.144 241 T CB 0.261 69.104 68.868 -0.042 0.000 0.870 241 T HN 0.610 nan 8.240 nan 0.000 0.446 242 S N -0.481 115.199 115.700 -0.035 0.000 2.564 242 S HA 0.691 5.174 4.470 0.022 0.000 0.274 242 S C -1.792 172.742 174.600 -0.111 0.000 1.124 242 S CA -0.839 57.330 58.200 -0.051 0.000 0.869 242 S CB 0.988 64.184 63.200 -0.006 0.000 1.105 242 S HN 0.245 nan 8.310 nan 0.000 0.472 243 I N 3.630 124.102 120.570 -0.163 0.000 2.406 243 I HA 0.416 4.600 4.170 0.022 0.000 0.290 243 I C -0.860 175.140 176.117 -0.196 0.000 0.999 243 I CA -0.605 60.563 61.300 -0.219 0.000 1.124 243 I CB 1.627 39.423 38.000 -0.341 0.000 1.289 243 I HN 0.475 nan 8.210 nan 0.000 0.441 244 L N 6.446 127.502 121.223 -0.279 0.000 2.257 244 L HA 0.412 4.765 4.340 0.022 0.000 0.290 244 L C -0.805 175.825 176.870 -0.400 0.000 1.044 244 L CA -0.391 54.126 54.840 -0.539 0.000 0.810 244 L CB 0.880 42.418 42.059 -0.869 0.000 1.193 244 L HN 0.471 nan 8.230 nan 0.000 0.425 245 F N 4.669 124.369 119.950 -0.418 0.000 2.361 245 F HA 0.490 5.030 4.527 0.022 0.000 0.364 245 F C -0.628 175.054 175.800 -0.197 0.000 1.117 245 F CA -0.623 57.263 58.000 -0.190 0.000 1.071 245 F CB 0.981 40.007 39.000 0.044 0.000 1.188 245 F HN 0.231 nan 8.300 nan 0.000 0.464 246 L N 6.539 127.420 121.223 -0.570 0.000 2.292 246 L HA 0.552 4.905 4.340 0.022 0.000 0.284 246 L C -0.702 175.995 176.870 -0.288 0.000 1.065 246 L CA -0.375 54.299 54.840 -0.278 0.000 0.806 246 L CB 1.509 43.464 42.059 -0.173 0.000 1.175 246 L HN 0.361 nan 8.230 nan 0.000 0.431 247 V N 1.626 121.499 119.914 -0.069 0.000 2.588 247 V HA 0.338 4.471 4.120 0.022 0.000 0.304 247 V C 0.001 176.138 176.094 0.071 0.000 1.042 247 V CA -0.747 61.572 62.300 0.031 0.000 0.877 247 V CB 1.961 33.813 31.823 0.048 0.000 0.996 247 V HN 0.712 nan 8.190 nan 0.000 0.425 248 S N 2.474 118.227 115.700 0.087 0.000 3.065 248 S HA 0.028 4.511 4.470 0.022 0.000 0.311 248 S C 1.490 176.156 174.600 0.110 0.000 1.204 248 S CA 0.229 58.476 58.200 0.079 0.000 1.040 248 S CB 0.288 63.524 63.200 0.058 0.000 1.436 248 S HN 1.034 nan 8.310 nan 0.000 0.532 249 S N 2.030 117.805 115.700 0.126 0.000 2.469 249 S HA -0.129 4.355 4.470 0.022 0.000 0.238 249 S C 1.767 176.486 174.600 0.199 0.000 0.998 249 S CA 1.021 59.326 58.200 0.175 0.000 0.957 249 S CB -0.362 62.944 63.200 0.177 0.000 0.764 249 S HN 0.697 nan 8.310 nan 0.000 0.514 250 S N 0.631 116.393 115.700 0.103 0.000 2.603 250 S HA 0.200 4.683 4.470 0.022 0.000 0.220 250 S C 1.001 175.493 174.600 -0.181 0.000 0.967 250 S CA -0.154 58.050 58.200 0.006 0.000 0.920 250 S CB -0.324 62.859 63.200 -0.028 0.000 0.773 250 S HN 0.639 nan 8.310 nan 0.000 0.529 251 E N 0.830 120.985 120.200 -0.076 0.000 2.419 251 E HA 0.144 4.507 4.350 0.022 0.000 0.190 251 E C 0.639 177.179 176.600 -0.101 0.000 1.040 251 E CA -0.194 56.131 56.400 -0.125 0.000 0.900 251 E CB -0.137 29.557 29.700 -0.010 0.000 1.054 251 E HN 0.850 nan 8.360 nan 0.000 0.462 252 F N 1.402 121.353 119.950 0.001 0.000 2.333 252 F HA -0.124 4.416 4.527 0.023 0.000 0.300 252 F C 1.425 177.158 175.800 -0.113 0.000 1.083 252 F CA 0.899 58.944 58.000 0.076 0.000 1.395 252 F CB -0.237 38.814 39.000 0.085 0.000 1.056 252 F HN -0.076 nan 8.300 nan 0.000 0.529 253 D N -0.221 119.732 120.400 -0.745 0.000 2.368 253 D HA 0.062 4.715 4.640 0.022 0.000 0.218 253 D C -0.078 175.893 176.300 -0.548 0.000 1.112 253 D CA -0.146 53.189 54.000 -1.107 0.000 0.834 253 D CB -0.410 39.646 40.800 -1.241 0.000 0.953 253 D HN 0.488 nan 8.370 nan 0.000 0.505 254 Q N 0.173 119.807 119.800 -0.277 0.000 2.301 254 Q HA 0.564 4.917 4.340 0.022 0.000 0.267 254 Q C -0.178 175.807 176.000 -0.026 0.000 1.035 254 Q CA -1.198 54.528 55.803 -0.129 0.000 0.856 254 Q CB 3.058 31.725 28.738 -0.118 0.000 1.337 254 Q HN 0.115 nan 8.270 nan 0.000 0.450 255 V N -1.257 118.659 119.914 0.004 0.000 2.975 255 V HA 0.546 4.679 4.120 0.022 0.000 0.318 255 V C -0.218 175.896 176.094 0.035 0.000 1.077 255 V CA -1.235 61.086 62.300 0.036 0.000 1.000 255 V CB 0.855 32.703 31.823 0.043 0.000 1.066 255 V HN 0.650 nan 8.190 nan 0.000 0.452 256 L N 2.610 123.861 121.223 0.046 0.000 2.455 256 L HA 0.182 4.535 4.340 0.022 0.000 0.272 256 L C 1.775 178.667 176.870 0.037 0.000 1.174 256 L CA 0.087 54.953 54.840 0.043 0.000 0.869 256 L CB 0.765 42.853 42.059 0.047 0.000 1.130 256 L HN 0.924 nan 8.230 nan 0.000 0.474 257 M N 2.628 122.249 119.600 0.035 0.000 2.149 257 M HA -0.190 4.303 4.480 0.022 0.000 0.261 257 M C 1.883 178.203 176.300 0.033 0.000 1.064 257 M CA 1.835 57.155 55.300 0.034 0.000 1.102 257 M CB -0.026 32.596 32.600 0.036 0.000 1.369 257 M HN 0.758 nan 8.290 nan 0.000 0.408 258 E N -0.489 119.731 120.200 0.032 0.000 2.489 258 E HA -0.037 4.326 4.350 0.022 0.000 0.193 258 E C -0.656 175.961 176.600 0.028 0.000 1.057 258 E CA 0.500 56.917 56.400 0.029 0.000 0.866 258 E CB -0.019 29.697 29.700 0.027 0.000 0.916 258 E HN 0.502 nan 8.360 nan 0.000 0.500 259 D N 0.256 120.674 120.400 0.031 0.000 2.474 259 D HA 0.155 4.808 4.640 0.022 0.000 0.234 259 D C 0.147 176.468 176.300 0.035 0.000 1.323 259 D CA -0.365 53.654 54.000 0.031 0.000 0.915 259 D CB 0.397 41.216 40.800 0.031 0.000 1.487 259 D HN -0.115 nan 8.370 nan 0.000 0.524 260 R N 0.840 121.359 120.500 0.033 0.000 2.316 260 R HA -0.008 4.345 4.340 0.022 0.000 0.202 260 R C 1.308 177.630 176.300 0.036 0.000 1.029 260 R CA 0.508 56.629 56.100 0.035 0.000 1.018 260 R CB 0.322 30.642 30.300 0.033 0.000 0.888 260 R HN 0.433 nan 8.270 nan 0.000 0.471 261 Q N -0.049 119.770 119.800 0.033 0.000 2.230 261 Q HA -0.003 4.350 4.340 0.022 0.000 0.202 261 Q C 0.389 176.411 176.000 0.037 0.000 0.963 261 Q CA 0.975 56.796 55.803 0.031 0.000 0.866 261 Q CB 0.181 28.935 28.738 0.026 0.000 0.931 261 Q HN 0.099 nan 8.270 nan 0.000 0.452 262 T N 2.279 116.860 114.554 0.046 0.000 2.749 262 T HA 0.154 4.517 4.350 0.022 0.000 0.287 262 T C 0.146 174.890 174.700 0.074 0.000 0.970 262 T CA -0.612 61.524 62.100 0.059 0.000 0.980 262 T CB 0.987 69.892 68.868 0.061 0.000 0.924 262 T HN 0.102 nan 8.240 nan 0.000 0.456 263 N N 2.429 121.184 118.700 0.092 0.000 2.492 263 N HA 0.065 4.818 4.740 0.022 0.000 0.260 263 N C 1.243 176.849 175.510 0.160 0.000 1.215 263 N CA -0.156 52.972 53.050 0.130 0.000 0.923 263 N CB 0.722 39.303 38.487 0.156 0.000 1.092 263 N HN 0.516 nan 8.380 nan 0.000 0.448 264 R N 1.788 122.375 120.500 0.146 0.000 2.115 264 R HA -0.131 4.222 4.340 0.022 0.000 0.230 264 R C 1.753 178.170 176.300 0.196 0.000 1.111 264 R CA 0.895 57.081 56.100 0.142 0.000 0.976 264 R CB -0.155 30.202 30.300 0.096 0.000 0.870 264 R HN 0.511 nan 8.270 nan 0.000 0.445 265 L N 0.543 121.920 121.223 0.256 0.000 2.109 265 L HA -0.086 4.268 4.340 0.022 0.000 0.207 265 L C 1.857 178.859 176.870 0.220 0.000 1.086 265 L CA 1.891 56.879 54.840 0.246 0.000 0.760 265 L CB -0.568 41.615 42.059 0.207 0.000 0.910 265 L HN 0.023 nan 8.230 nan 0.000 0.437 266 T N -0.641 114.103 114.554 0.317 0.000 2.720 266 T HA -0.222 4.141 4.350 0.022 0.000 0.268 266 T C 1.709 176.505 174.700 0.161 0.000 1.037 266 T CA 1.619 63.861 62.100 0.238 0.000 1.144 266 T CB -0.173 68.837 68.868 0.236 0.000 0.864 266 T HN 0.390 nan 8.240 nan 0.000 0.444 267 E N 1.131 121.432 120.200 0.168 0.000 2.058 267 E HA -0.115 4.248 4.350 0.022 0.000 0.194 267 E C 2.403 179.135 176.600 0.221 0.000 0.997 267 E CA 1.505 58.001 56.400 0.159 0.000 0.801 267 E CB -0.600 29.183 29.700 0.138 0.000 0.746 267 E HN 0.326 nan 8.360 nan 0.000 0.450 268 S N -0.828 115.038 115.700 0.277 0.000 2.368 268 S HA -0.109 4.375 4.470 0.022 0.000 0.225 268 S C 1.910 176.781 174.600 0.451 0.000 1.030 268 S CA 1.271 59.744 58.200 0.456 0.000 0.999 268 S CB -0.346 63.160 63.200 0.511 0.000 0.844 268 S HN 0.356 nan 8.310 nan 0.000 0.459 269 L N 1.476 122.779 121.223 0.134 0.000 2.083 269 L HA -0.102 4.252 4.340 0.022 0.000 0.209 269 L C 2.321 179.243 176.870 0.087 0.000 1.083 269 L CA 1.072 55.842 54.840 -0.117 0.000 0.752 269 L CB -0.575 41.282 42.059 -0.337 0.000 0.899 269 L HN 0.302 nan 8.230 nan 0.000 0.433 270 N N 0.059 118.834 118.700 0.125 0.000 2.216 270 N HA -0.068 4.685 4.740 0.022 0.000 0.183 270 N C 1.896 177.504 175.510 0.164 0.000 1.017 270 N CA 1.146 54.267 53.050 0.120 0.000 0.861 270 N CB -0.117 38.429 38.487 0.098 0.000 0.986 270 N HN 0.293 nan 8.380 nan 0.000 0.428 271 I N 0.073 120.795 120.570 0.253 0.000 2.179 271 I HA -0.258 3.925 4.170 0.022 0.000 0.242 271 I C 2.041 178.339 176.117 0.302 0.000 1.088 271 I CA 0.893 62.391 61.300 0.329 0.000 1.357 271 I CB -0.274 38.028 38.000 0.503 0.000 1.051 271 I HN -0.029 nan 8.210 nan 0.000 0.409 272 F N 1.895 121.850 119.950 0.008 0.000 2.126 272 F HA -0.284 4.256 4.527 0.022 0.000 0.299 272 F C 2.586 178.316 175.800 -0.117 0.000 1.096 272 F CA 1.894 59.670 58.000 -0.374 0.000 1.255 272 F CB -0.283 38.484 39.000 -0.388 0.000 0.997 272 F HN 0.064 nan 8.300 nan 0.000 0.479 273 E N 0.222 120.454 120.200 0.054 0.000 2.085 273 E HA -0.242 4.121 4.350 0.022 0.000 0.194 273 E C 2.183 178.748 176.600 -0.058 0.000 0.994 273 E CA 2.173 58.562 56.400 -0.019 0.000 0.801 273 E CB -0.570 29.157 29.700 0.045 0.000 0.743 273 E HN 0.576 nan 8.360 nan 0.000 0.453 274 T N -1.334 113.232 114.554 0.019 0.000 2.867 274 T HA -0.047 4.316 4.350 0.022 0.000 0.268 274 T C 2.250 176.997 174.700 0.079 0.000 1.057 274 T CA 1.212 63.353 62.100 0.069 0.000 1.136 274 T CB -0.354 68.601 68.868 0.145 0.000 0.874 274 T HN 0.133 nan 8.240 nan 0.000 0.466 275 I N 0.517 121.108 120.570 0.034 0.000 2.235 275 I HA 0.006 4.189 4.170 0.022 0.000 0.241 275 I C 2.698 178.767 176.117 -0.080 0.000 1.085 275 I CA 0.572 61.903 61.300 0.051 0.000 1.378 275 I CB -0.365 37.578 38.000 -0.094 0.000 1.076 275 I HN 0.107 nan 8.210 nan 0.000 0.415 276 V N 1.366 121.032 119.914 -0.414 0.000 2.759 276 V HA -0.141 3.992 4.120 0.022 0.000 0.256 276 V C 1.607 177.594 176.094 -0.179 0.000 1.080 276 V CA 1.742 63.778 62.300 -0.440 0.000 1.101 276 V CB -0.556 30.747 31.823 -0.867 0.000 0.698 276 V HN 0.434 nan 8.190 nan 0.000 0.477 277 N N 0.340 118.966 118.700 -0.122 0.000 2.236 277 N HA 0.060 4.813 4.740 0.022 0.000 0.196 277 N C 0.497 175.979 175.510 -0.047 0.000 1.114 277 N CA 0.016 53.026 53.050 -0.066 0.000 0.859 277 N CB -0.178 38.278 38.487 -0.051 0.000 0.982 277 N HN 0.384 nan 8.380 nan 0.000 0.493 278 N N 1.699 120.374 118.700 -0.040 0.000 2.452 278 N HA 0.050 4.804 4.740 0.022 0.000 0.266 278 N C 1.077 176.498 175.510 -0.150 0.000 1.175 278 N CA 0.141 53.127 53.050 -0.108 0.000 0.945 278 N CB 0.806 39.182 38.487 -0.185 0.000 1.063 278 N HN 0.032 nan 8.380 nan 0.000 0.472 279 R N 2.611 123.027 120.500 -0.139 0.000 2.120 279 R HA -0.052 4.301 4.340 0.022 0.000 0.234 279 R C 1.586 177.799 176.300 -0.146 0.000 1.123 279 R CA 0.857 56.892 56.100 -0.107 0.000 0.975 279 R CB -0.015 30.237 30.300 -0.079 0.000 0.866 279 R HN 0.461 nan 8.270 nan 0.000 0.446 280 V N 0.347 120.097 119.914 -0.273 0.000 2.439 280 V HA -0.276 3.858 4.120 0.022 0.000 0.253 280 V C 1.360 177.270 176.094 -0.306 0.000 1.074 280 V CA 1.763 63.843 62.300 -0.367 0.000 1.076 280 V CB -0.407 31.053 31.823 -0.605 0.000 0.664 280 V HN 0.315 nan 8.190 nan 0.000 0.461 281 F N -0.923 118.965 119.950 -0.104 0.000 2.645 281 F HA 0.151 4.692 4.527 0.022 0.000 0.300 281 F C 2.058 177.807 175.800 -0.085 0.000 1.115 281 F CA -0.253 57.674 58.000 -0.121 0.000 1.355 281 F CB -0.036 38.852 39.000 -0.187 0.000 1.026 281 F HN -0.018 nan 8.300 nan 0.000 0.536 282 S N 0.506 116.244 115.700 0.064 0.000 2.370 282 S HA -0.182 4.301 4.470 0.022 0.000 0.226 282 S C 1.498 176.122 174.600 0.040 0.000 1.033 282 S CA 1.283 59.502 58.200 0.032 0.000 1.011 282 S CB -0.197 63.005 63.200 0.003 0.000 0.852 282 S HN 0.411 nan 8.310 nan 0.000 0.457 283 N N 1.010 119.738 118.700 0.047 0.000 2.276 283 N HA 0.171 4.924 4.740 0.022 0.000 0.212 283 N C -0.720 174.820 175.510 0.050 0.000 1.127 283 N CA 0.096 53.172 53.050 0.043 0.000 0.834 283 N CB 0.465 38.971 38.487 0.032 0.000 1.014 283 N HN 0.158 nan 8.380 nan 0.000 0.491 284 V N 0.969 120.919 119.914 0.061 0.000 2.427 284 V HA 0.216 4.349 4.120 0.022 0.000 0.286 284 V C 0.357 176.467 176.094 0.027 0.000 1.034 284 V CA -0.814 61.505 62.300 0.031 0.000 0.893 284 V CB 1.627 33.455 31.823 0.007 0.000 0.982 284 V HN 0.047 nan 8.190 nan 0.000 0.452 285 S N 6.306 122.029 115.700 0.038 0.000 2.466 285 S HA 0.360 4.843 4.470 0.022 0.000 0.286 285 S C -0.083 174.550 174.600 0.055 0.000 1.221 285 S CA -0.040 58.220 58.200 0.099 0.000 1.091 285 S CB -0.341 62.899 63.200 0.067 0.000 0.956 285 S HN 0.478 nan 8.310 nan 0.000 0.501 286 I N 4.809 125.435 120.570 0.093 0.000 2.321 286 I HA 0.427 4.610 4.170 0.022 0.000 0.291 286 I C -0.315 175.895 176.117 0.157 0.000 0.998 286 I CA -0.372 60.956 61.300 0.048 0.000 1.227 286 I CB 0.935 38.929 38.000 -0.010 0.000 1.368 286 I HN 0.437 nan 8.210 nan 0.000 0.466 287 I N 6.897 127.515 120.570 0.080 0.000 2.436 287 I HA 0.282 4.465 4.170 0.022 0.000 0.289 287 I C -0.665 175.453 176.117 0.001 0.000 1.010 287 I CA -0.819 60.545 61.300 0.107 0.000 1.098 287 I CB 2.253 40.290 38.000 0.061 0.000 1.266 287 I HN 0.365 nan 8.210 nan 0.000 0.434 288 L N 6.990 128.264 121.223 0.085 0.000 2.276 288 L HA 0.503 4.856 4.340 0.022 0.000 0.286 288 L C -1.316 175.671 176.870 0.195 0.000 1.061 288 L CA 0.342 55.178 54.840 -0.006 0.000 0.807 288 L CB 0.389 42.323 42.059 -0.209 0.000 1.177 288 L HN 0.242 nan 8.230 nan 0.000 0.429 289 F N 6.251 126.154 119.950 -0.079 0.000 2.361 289 F HA 0.379 4.919 4.527 0.022 0.000 0.364 289 F C -0.133 175.619 175.800 -0.080 0.000 1.117 289 F CA -1.111 56.848 58.000 -0.067 0.000 1.071 289 F CB 1.031 39.965 39.000 -0.111 0.000 1.188 289 F HN 0.300 nan 8.300 nan 0.000 0.464 290 L N 4.549 125.858 121.223 0.143 0.000 2.385 290 L HA 0.155 4.508 4.340 0.022 0.000 0.285 290 L C 0.463 177.435 176.870 0.170 0.000 1.125 290 L CA -0.131 54.798 54.840 0.149 0.000 0.890 290 L CB -0.236 41.992 42.059 0.282 0.000 1.251 290 L HN 0.496 nan 8.230 nan 0.000 0.445 291 N N 2.810 121.584 118.700 0.123 0.000 2.447 291 N HA 0.238 4.992 4.740 0.022 0.000 0.271 291 N C -0.102 175.458 175.510 0.083 0.000 1.226 291 N CA -0.399 52.707 53.050 0.093 0.000 0.980 291 N CB 0.646 39.184 38.487 0.086 0.000 1.206 291 N HN 0.336 nan 8.380 nan 0.000 0.558 292 K N -1.203 119.230 120.400 0.055 0.000 3.117 292 K HA -0.176 4.157 4.320 0.022 0.000 0.269 292 K C 0.211 176.842 176.600 0.051 0.000 1.098 292 K CA 0.734 57.045 56.287 0.040 0.000 0.785 292 K CB -2.198 30.322 32.500 0.033 0.000 1.242 292 K HN 0.602 nan 8.250 nan 0.000 0.491 293 T N 1.113 115.704 114.554 0.062 0.000 2.867 293 T HA -0.150 4.213 4.350 0.022 0.000 0.268 293 T C 1.596 176.317 174.700 0.036 0.000 1.057 293 T CA 1.735 63.873 62.100 0.065 0.000 1.136 293 T CB -0.167 68.756 68.868 0.091 0.000 0.874 293 T HN 0.535 nan 8.240 nan 0.000 0.466 294 D N 1.721 122.134 120.400 0.023 0.000 2.144 294 D HA -0.088 4.565 4.640 0.022 0.000 0.199 294 D C 2.044 178.352 176.300 0.013 0.000 0.984 294 D CA 0.854 54.862 54.000 0.013 0.000 0.834 294 D CB -0.732 40.069 40.800 0.001 0.000 0.955 294 D HN 0.354 nan 8.370 nan 0.000 0.465 295 L N -0.483 120.746 121.223 0.011 0.000 2.156 295 L HA -0.034 4.319 4.340 0.022 0.000 0.208 295 L C 2.569 179.446 176.870 0.012 0.000 1.095 295 L CA 0.327 55.168 54.840 0.001 0.000 0.770 295 L CB -0.321 41.730 42.059 -0.012 0.000 0.914 295 L HN 0.065 nan 8.230 nan 0.000 0.439 296 L N 0.205 121.452 121.223 0.040 0.000 2.072 296 L HA -0.179 4.174 4.340 0.022 0.000 0.205 296 L C 2.437 179.350 176.870 0.073 0.000 1.079 296 L CA 1.693 56.583 54.840 0.083 0.000 0.752 296 L CB -0.527 41.593 42.059 0.103 0.000 0.906 296 L HN 0.214 nan 8.230 nan 0.000 0.436 297 E N -0.398 119.826 120.200 0.040 0.000 2.097 297 E HA -0.297 4.066 4.350 0.022 0.000 0.196 297 E C 1.959 178.580 176.600 0.036 0.000 1.000 297 E CA 1.854 58.273 56.400 0.030 0.000 0.804 297 E CB -0.051 29.658 29.700 0.015 0.000 0.740 297 E HN 0.679 nan 8.360 nan 0.000 0.454 298 E N 0.247 120.464 120.200 0.027 0.000 2.047 298 E HA -0.191 4.172 4.350 0.022 0.000 0.191 298 E C 2.123 178.739 176.600 0.027 0.000 0.987 298 E CA 1.131 57.542 56.400 0.019 0.000 0.799 298 E CB -0.034 29.669 29.700 0.006 0.000 0.752 298 E HN 0.094 nan 8.360 nan 0.000 0.449 299 K N 0.996 121.414 120.400 0.029 0.000 2.057 299 K HA -0.129 4.204 4.320 0.022 0.000 0.206 299 K C 2.225 178.908 176.600 0.138 0.000 1.050 299 K CA 1.278 57.582 56.287 0.029 0.000 0.935 299 K CB -0.028 32.437 32.500 -0.058 0.000 0.715 299 K HN 0.140 nan 8.250 nan 0.000 0.439 300 V N -0.567 119.459 119.914 0.186 0.000 2.568 300 V HA -0.253 3.880 4.120 0.022 0.000 0.253 300 V C 1.772 178.017 176.094 0.250 0.000 1.072 300 V CA 1.627 64.059 62.300 0.220 0.000 1.084 300 V CB -0.734 31.162 31.823 0.121 0.000 0.676 300 V HN 0.343 nan 8.190 nan 0.000 0.469 301 Q N 0.469 120.346 119.800 0.128 0.000 2.297 301 Q HA -0.001 4.352 4.340 0.022 0.000 0.204 301 Q C 2.077 178.056 176.000 -0.034 0.000 0.962 301 Q CA 1.942 57.767 55.803 0.036 0.000 0.879 301 Q CB 0.168 28.910 28.738 0.007 0.000 0.947 301 Q HN 0.874 nan 8.270 nan 0.000 0.462 302 V N -5.361 114.583 119.914 0.050 0.000 3.485 302 V HA 0.288 4.421 4.120 0.022 0.000 0.280 302 V C 0.381 176.544 176.094 0.115 0.000 1.495 302 V CA -0.400 61.913 62.300 0.023 0.000 1.018 302 V CB 0.957 32.780 31.823 0.000 0.000 0.818 302 V HN -0.137 nan 8.190 nan 0.000 0.436 303 V N 0.908 120.960 119.914 0.230 0.000 2.709 303 V HA 0.616 4.749 4.120 0.022 0.000 0.308 303 V C -0.200 176.123 176.094 0.383 0.000 1.062 303 V CA -0.047 62.432 62.300 0.299 0.000 0.901 303 V CB 1.839 33.803 31.823 0.235 0.000 1.003 303 V HN 0.317 nan 8.190 nan 0.000 0.425 304 S N 3.703 119.586 115.700 0.304 0.000 2.430 304 S HA 0.353 4.836 4.470 0.022 0.000 0.289 304 S C 1.048 175.699 174.600 0.086 0.000 1.143 304 S CA -0.485 57.732 58.200 0.028 0.000 1.067 304 S CB 0.439 63.605 63.200 -0.056 0.000 0.964 304 S HN 0.718 nan 8.310 nan 0.000 0.485 305 I N 4.603 124.995 120.570 -0.297 0.000 2.530 305 I HA -0.134 4.049 4.170 0.022 0.000 0.257 305 I C 2.128 178.147 176.117 -0.164 0.000 1.179 305 I CA 1.277 62.316 61.300 -0.435 0.000 1.440 305 I CB -0.012 37.264 38.000 -1.207 0.000 1.087 305 I HN 0.637 nan 8.210 nan 0.000 0.440 306 K N 1.144 121.372 120.400 -0.287 0.000 2.211 306 K HA -0.222 4.111 4.320 0.022 0.000 0.204 306 K C 1.425 177.977 176.600 -0.081 0.000 1.047 306 K CA 1.737 57.957 56.287 -0.112 0.000 0.935 306 K CB -0.236 32.226 32.500 -0.064 0.000 0.728 306 K HN 0.348 nan 8.250 nan 0.000 0.452 307 D N -1.142 119.178 120.400 -0.133 0.000 2.264 307 D HA -0.116 4.537 4.640 0.022 0.000 0.208 307 D C 0.992 176.942 176.300 -0.583 0.000 0.966 307 D CA 1.091 54.876 54.000 -0.358 0.000 0.864 307 D CB 0.048 40.550 40.800 -0.496 0.000 0.933 307 D HN 0.386 nan 8.370 nan 0.000 0.499 308 Y N -1.697 118.603 120.300 0.000 0.000 2.559 308 Y HA 0.241 4.803 4.550 0.020 0.000 0.279 308 Y C 0.366 175.990 175.900 -0.460 0.000 1.117 308 Y CA -0.100 57.929 58.100 -0.118 0.000 1.263 308 Y CB 0.465 39.011 38.460 0.144 0.000 1.230 308 Y HN -0.233 nan 8.280 nan 0.000 0.528 309 F N 0.670 120.710 119.950 0.151 0.000 2.430 309 F HA 0.326 4.866 4.527 0.021 0.000 0.362 309 F C 0.444 176.271 175.800 0.045 0.000 1.103 309 F CA -0.743 57.343 58.000 0.143 0.000 1.045 309 F CB 0.965 40.133 39.000 0.280 0.000 1.276 309 F HN -0.136 nan 8.300 nan 0.000 0.444 310 L N 1.589 122.875 121.223 0.105 0.000 2.456 310 L HA -0.078 4.275 4.340 0.022 0.000 0.224 310 L C 1.631 178.548 176.870 0.079 0.000 1.148 310 L CA 1.152 56.024 54.840 0.054 0.000 0.825 310 L CB -0.219 41.850 42.059 0.018 0.000 0.937 310 L HN 0.641 nan 8.230 nan 0.000 0.450 311 E N -0.233 120.067 120.200 0.166 0.000 2.478 311 E HA -0.043 4.320 4.350 0.022 0.000 0.194 311 E C 0.389 177.002 176.600 0.023 0.000 1.045 311 E CA -0.270 56.231 56.400 0.169 0.000 0.868 311 E CB 0.255 30.155 29.700 0.333 0.000 0.885 311 E HN 0.213 nan 8.360 nan 0.000 0.505 312 F N 2.655 122.356 119.950 -0.416 0.000 2.578 312 F HA -0.009 4.532 4.527 0.023 0.000 0.376 312 F C 0.178 175.766 175.800 -0.353 0.000 1.085 312 F CA 0.103 57.598 58.000 -0.842 0.000 1.260 312 F CB 0.505 38.922 39.000 -0.972 0.000 1.095 312 F HN -0.231 nan 8.300 nan 0.000 0.573 313 E N 4.211 123.683 120.200 -1.213 0.000 2.248 313 E HA 0.667 5.030 4.350 0.022 0.000 0.267 313 E C 0.179 176.078 176.600 -1.169 0.000 0.877 313 E CA -0.238 55.658 56.400 -0.840 0.000 0.759 313 E CB 1.404 30.869 29.700 -0.392 0.000 1.182 313 E HN 0.988 nan 8.360 nan 0.000 0.418 314 G N 2.136 110.564 108.800 -0.620 0.000 2.318 314 G HA2 -0.096 3.877 3.960 0.022 0.000 0.367 314 G HA3 -0.096 3.877 3.960 0.022 0.000 0.367 314 G C -1.531 173.395 174.900 0.044 0.000 1.260 314 G CA -0.617 44.291 45.100 -0.320 0.000 1.055 314 G HN 0.500 nan 8.290 nan 0.000 0.484 315 D N 1.082 121.584 120.400 0.169 0.000 2.373 315 D HA 0.560 5.213 4.640 0.022 0.000 0.227 315 D C -0.786 175.616 176.300 0.170 0.000 1.091 315 D CA -2.094 52.001 54.000 0.159 0.000 0.840 315 D CB 1.806 42.659 40.800 0.087 0.000 1.060 315 D HN 0.104 nan 8.370 nan 0.000 0.502 316 P HA -0.053 nan 4.420 nan 0.000 0.237 316 P C 0.353 177.358 177.300 -0.492 0.000 1.178 316 P CA 0.574 63.310 63.100 -0.606 0.000 0.766 316 P CB 0.253 31.465 31.700 -0.814 0.000 0.876 317 H N -1.618 117.424 119.070 -0.047 0.000 2.549 317 H HA 0.148 4.717 4.556 0.022 0.000 0.279 317 H C 0.383 175.709 175.328 -0.003 0.000 1.018 317 H CA -0.362 55.674 56.048 -0.020 0.000 1.175 317 H CB -0.388 29.373 29.762 -0.000 0.000 1.485 317 H HN 0.129 nan 8.280 nan 0.000 0.543 318 C N 2.235 121.574 119.300 0.066 0.000 2.239 318 C HA 0.168 4.641 4.460 0.022 0.000 0.325 318 C C 2.074 177.079 174.990 0.025 0.000 1.231 318 C CA -0.879 58.173 59.018 0.056 0.000 1.652 318 C CB -1.278 26.500 27.740 0.063 0.000 2.284 318 C HN 0.462 nan 8.230 nan 0.000 0.499 319 L N 5.955 127.183 121.223 0.008 0.000 2.021 319 L HA -0.125 4.229 4.340 0.022 0.000 0.215 319 L C 2.693 179.522 176.870 -0.067 0.000 1.074 319 L CA 2.019 56.841 54.840 -0.030 0.000 0.760 319 L CB -0.603 41.432 42.059 -0.040 0.000 0.889 319 L HN 0.803 nan 8.230 nan 0.000 0.433 320 R N -0.611 119.855 120.500 -0.057 0.000 2.091 320 R HA -0.176 4.178 4.340 0.022 0.000 0.238 320 R C 1.929 178.226 176.300 -0.006 0.000 1.136 320 R CA 1.680 57.739 56.100 -0.068 0.000 0.959 320 R CB -0.519 29.767 30.300 -0.024 0.000 0.856 320 R HN 0.470 nan 8.270 nan 0.000 0.437 321 D N -0.216 120.216 120.400 0.054 0.000 2.144 321 D HA -0.109 4.544 4.640 0.022 0.000 0.199 321 D C 1.914 178.372 176.300 0.263 0.000 0.984 321 D CA 0.892 54.976 54.000 0.141 0.000 0.834 321 D CB -0.119 40.803 40.800 0.202 0.000 0.955 321 D HN -0.003 nan 8.370 nan 0.000 0.465 322 V N 0.690 120.703 119.914 0.166 0.000 2.358 322 V HA -0.240 3.893 4.120 0.022 0.000 0.246 322 V C 2.433 178.609 176.094 0.136 0.000 1.047 322 V CA 1.532 63.903 62.300 0.118 0.000 1.035 322 V CB -0.511 31.240 31.823 -0.120 0.000 0.658 322 V HN 0.201 nan 8.190 nan 0.000 0.452 323 Q N -0.058 119.744 119.800 0.003 0.000 2.061 323 Q HA -0.291 4.062 4.340 0.022 0.000 0.204 323 Q C 2.369 178.422 176.000 0.089 0.000 0.984 323 Q CA 2.073 57.841 55.803 -0.058 0.000 0.846 323 Q CB -0.281 28.138 28.738 -0.533 0.000 0.902 323 Q HN 0.589 nan 8.270 nan 0.000 0.421 324 K N 0.262 120.716 120.400 0.090 0.000 2.074 324 K HA -0.223 4.110 4.320 0.022 0.000 0.209 324 K C 1.862 178.532 176.600 0.117 0.000 1.048 324 K CA 1.501 57.851 56.287 0.105 0.000 0.926 324 K CB -0.254 32.299 32.500 0.088 0.000 0.713 324 K HN 0.134 nan 8.250 nan 0.000 0.444 325 F N 1.408 121.383 119.950 0.043 0.000 2.146 325 F HA -0.118 4.423 4.527 0.022 0.000 0.298 325 F C 1.585 177.390 175.800 0.008 0.000 1.096 325 F CA 1.282 59.306 58.000 0.039 0.000 1.275 325 F CB -0.199 38.917 39.000 0.193 0.000 1.008 325 F HN -0.025 nan 8.300 nan 0.000 0.480 326 L N -0.540 120.646 121.223 -0.062 0.000 2.017 326 L HA -0.241 4.112 4.340 0.022 0.000 0.208 326 L C 2.436 179.293 176.870 -0.023 0.000 1.073 326 L CA 1.299 56.069 54.840 -0.115 0.000 0.745 326 L CB -1.089 41.036 42.059 0.110 0.000 0.894 326 L HN 0.014 nan 8.230 nan 0.000 0.432 327 V N 0.014 119.923 119.914 -0.008 0.000 2.282 327 V HA -0.326 3.807 4.120 0.022 0.000 0.249 327 V C 2.396 178.423 176.094 -0.113 0.000 1.057 327 V CA 2.073 64.312 62.300 -0.103 0.000 1.032 327 V CB -0.593 31.049 31.823 -0.301 0.000 0.645 327 V HN 0.478 nan 8.190 nan 0.000 0.447 328 E N -0.991 119.116 120.200 -0.154 0.000 2.110 328 E HA -0.223 4.140 4.350 0.022 0.000 0.193 328 E C 2.271 178.723 176.600 -0.246 0.000 0.988 328 E CA 1.592 57.894 56.400 -0.164 0.000 0.804 328 E CB -0.324 29.299 29.700 -0.129 0.000 0.745 328 E HN 0.634 nan 8.360 nan 0.000 0.458 329 C N 0.245 119.278 119.300 -0.445 0.000 2.413 329 C HA -0.160 4.313 4.460 0.022 0.000 0.277 329 C C 2.342 177.063 174.990 -0.448 0.000 1.228 329 C CA 0.668 59.363 59.018 -0.539 0.000 1.731 329 C CB -1.047 26.204 27.740 -0.815 0.000 2.042 329 C HN 0.363 nan 8.230 nan 0.000 0.468 330 F N 0.806 120.564 119.950 -0.319 0.000 2.075 330 F HA -0.112 4.428 4.527 0.021 0.000 0.297 330 F C 2.665 178.386 175.800 -0.131 0.000 1.113 330 F CA 1.576 59.353 58.000 -0.371 0.000 1.218 330 F CB -0.673 37.891 39.000 -0.727 0.000 0.984 330 F HN 0.104 nan 8.300 nan 0.000 0.472 331 R N -0.022 120.504 120.500 0.045 0.000 2.113 331 R HA -0.181 4.173 4.340 0.022 0.000 0.244 331 R C 2.428 178.752 176.300 0.041 0.000 1.142 331 R CA 1.403 57.535 56.100 0.053 0.000 0.953 331 R CB -1.272 29.023 30.300 -0.007 0.000 0.860 331 R HN 0.415 nan 8.270 nan 0.000 0.438 332 G N 0.620 109.408 108.800 -0.020 0.000 2.559 332 G HA2 -0.178 3.795 3.960 0.022 0.000 0.216 332 G HA3 -0.178 3.795 3.960 0.022 0.000 0.216 332 G C 1.189 176.089 174.900 -0.000 0.000 1.126 332 G CA 0.212 45.298 45.100 -0.024 0.000 0.778 332 G HN 0.116 nan 8.290 nan 0.000 0.543 333 K N 0.370 120.794 120.400 0.040 0.000 2.366 333 K HA 0.061 4.394 4.320 0.022 0.000 0.198 333 K C 0.846 177.484 176.600 0.064 0.000 1.044 333 K CA 0.116 56.446 56.287 0.070 0.000 0.973 333 K CB 0.132 32.732 32.500 0.167 0.000 0.767 333 K HN 0.337 nan 8.250 nan 0.000 0.475 334 R N 0.580 121.124 120.500 0.072 0.000 2.308 334 R HA 0.241 4.594 4.340 0.022 0.000 0.305 334 R C 1.211 177.515 176.300 0.007 0.000 1.053 334 R CA -0.144 55.972 56.100 0.026 0.000 0.957 334 R CB 0.771 31.091 30.300 0.034 0.000 1.022 334 R HN -0.060 nan 8.270 nan 0.000 0.461 335 R N 0.777 121.272 120.500 -0.008 0.000 2.100 335 R HA 0.005 4.358 4.340 0.022 0.000 0.220 335 R C -0.162 176.132 176.300 -0.009 0.000 1.091 335 R CA 0.854 56.949 56.100 -0.008 0.000 0.986 335 R CB 0.409 30.703 30.300 -0.011 0.000 0.888 335 R HN 0.580 nan 8.270 nan 0.000 0.444 336 D N 0.539 120.931 120.400 -0.013 0.000 2.749 336 D HA 0.228 4.882 4.640 0.022 0.000 0.338 336 D C -0.759 175.532 176.300 -0.015 0.000 1.236 336 D CA 0.111 54.103 54.000 -0.013 0.000 0.845 336 D CB 1.016 41.807 40.800 -0.014 0.000 1.080 336 D HN 0.083 nan 8.370 nan 0.000 0.497 337 Q N 0.155 119.947 119.800 -0.014 0.000 2.648 337 Q HA 0.537 4.891 4.340 0.022 0.000 0.300 337 Q C -1.424 174.565 176.000 -0.018 0.000 0.954 337 Q CA -0.602 55.190 55.803 -0.019 0.000 0.757 337 Q CB 3.022 31.745 28.738 -0.026 0.000 1.482 337 Q HN 0.101 nan 8.270 nan 0.000 0.437 342 L N 3.427 124.571 121.223 -0.133 0.000 2.277 342 L HA 0.426 4.779 4.340 0.022 0.000 0.284 342 L C -0.622 176.266 176.870 0.030 0.000 1.028 342 L CA -0.678 54.119 54.840 -0.071 0.000 0.835 342 L CB 0.012 42.093 42.059 0.036 0.000 1.215 342 L HN 0.292 nan 8.230 nan 0.000 0.425 343 Y N 5.628 125.964 120.300 0.060 0.000 2.610 343 Y HA 0.256 4.819 4.550 0.022 0.000 0.332 343 Y C 0.742 176.622 175.900 -0.034 0.000 1.201 343 Y CA 0.185 58.263 58.100 -0.036 0.000 1.465 343 Y CB 0.206 38.663 38.460 -0.005 0.000 1.283 343 Y HN 0.626 nan 8.280 nan 0.000 0.563 344 H N 0.952 119.940 119.070 -0.137 0.000 3.064 344 H HA 0.491 5.060 4.556 0.022 0.000 0.352 344 H C -1.794 173.142 175.328 -0.654 0.000 1.260 344 H CA -1.069 54.826 56.048 -0.255 0.000 1.160 344 H CB 1.544 31.128 29.762 -0.296 0.000 1.879 344 H HN 0.692 nan 8.280 nan 0.000 0.544 345 H N 1.589 120.549 119.070 -0.185 0.000 2.930 345 H HA 0.251 4.820 4.556 0.022 0.000 0.371 345 H C -1.100 173.996 175.328 -0.386 0.000 1.169 345 H CA -0.602 55.226 56.048 -0.366 0.000 1.157 345 H CB 2.174 31.784 29.762 -0.253 0.000 1.789 345 H HN 0.423 nan 8.280 nan 0.000 0.547 346 F N 2.132 122.157 119.950 0.125 0.000 2.350 346 F HA 0.252 4.792 4.527 0.022 0.000 0.365 346 F C 1.006 176.804 175.800 -0.003 0.000 1.122 346 F CA -0.601 57.439 58.000 0.068 0.000 1.139 346 F CB 1.110 40.155 39.000 0.075 0.000 1.220 346 F HN 0.337 nan 8.300 nan 0.000 0.499 347 T N -0.998 113.609 114.554 0.088 0.000 2.950 347 T HA 0.618 4.981 4.350 0.022 0.000 0.288 347 T C -0.316 174.391 174.700 0.012 0.000 1.035 347 T CA -0.833 61.242 62.100 -0.041 0.000 1.028 347 T CB 1.940 70.659 68.868 -0.249 0.000 1.109 347 T HN 0.329 nan 8.240 nan 0.000 0.514 348 T N 1.530 116.077 114.554 -0.012 0.000 3.009 348 T HA 0.567 4.930 4.350 0.022 0.000 0.346 348 T C 1.254 175.941 174.700 -0.022 0.000 1.092 348 T CA -0.290 61.805 62.100 -0.008 0.000 1.080 348 T CB 0.647 69.508 68.868 -0.012 0.000 1.037 348 T HN 0.869 nan 8.240 nan 0.000 0.487 349 A N 2.900 125.723 122.820 0.006 0.000 2.070 349 A HA -0.001 4.332 4.320 0.022 0.000 0.220 349 A C 1.939 179.496 177.584 -0.046 0.000 1.159 349 A CA 1.096 53.152 52.037 0.032 0.000 0.656 349 A CB -0.742 18.324 19.000 0.110 0.000 0.800 349 A HN 0.930 nan 8.150 nan 0.000 0.453 350 I N -3.476 117.047 120.570 -0.078 0.000 3.428 350 I HA 0.096 4.279 4.170 0.022 0.000 0.286 350 I C 0.498 176.528 176.117 -0.145 0.000 1.287 350 I CA 0.149 61.366 61.300 -0.138 0.000 1.396 350 I CB -0.148 37.745 38.000 -0.178 0.000 1.062 350 I HN 0.139 nan 8.210 nan 0.000 0.471 351 N N 1.899 120.532 118.700 -0.110 0.000 2.485 351 N HA 0.140 4.893 4.740 0.022 0.000 0.243 351 N C 0.612 176.052 175.510 -0.117 0.000 0.987 351 N CA 0.033 53.021 53.050 -0.104 0.000 0.940 351 N CB 1.369 39.812 38.487 -0.072 0.000 1.122 351 N HN 0.037 nan 8.380 nan 0.000 0.509 352 T N 2.290 116.763 114.554 -0.135 0.000 2.788 352 T HA -0.095 4.269 4.350 0.022 0.000 0.268 352 T C 1.282 175.897 174.700 -0.141 0.000 1.044 352 T CA 1.093 63.096 62.100 -0.161 0.000 1.139 352 T CB 0.181 68.951 68.868 -0.163 0.000 0.867 352 T HN 0.489 nan 8.240 nan 0.000 0.454 353 E N 1.237 121.375 120.200 -0.104 0.000 2.106 353 E HA -0.076 4.288 4.350 0.022 0.000 0.192 353 E C 2.158 178.715 176.600 -0.071 0.000 0.984 353 E CA 0.536 56.887 56.400 -0.082 0.000 0.806 353 E CB -0.594 29.070 29.700 -0.060 0.000 0.750 353 E HN 0.547 nan 8.360 nan 0.000 0.458 354 N N 0.568 119.227 118.700 -0.068 0.000 2.084 354 N HA -0.146 4.607 4.740 0.022 0.000 0.190 354 N C 1.649 177.115 175.510 -0.074 0.000 1.030 354 N CA 0.962 53.977 53.050 -0.057 0.000 0.849 354 N CB 0.097 38.555 38.487 -0.048 0.000 1.012 354 N HN 0.049 nan 8.380 nan 0.000 0.423 355 I N 1.426 121.938 120.570 -0.096 0.000 2.439 355 I HA -0.115 4.068 4.170 0.022 0.000 0.251 355 I C 2.565 178.634 176.117 -0.081 0.000 1.139 355 I CA 0.617 61.859 61.300 -0.097 0.000 1.438 355 I CB -1.160 36.730 38.000 -0.183 0.000 1.085 355 I HN 0.223 nan 8.210 nan 0.000 0.427 356 R N 0.948 121.380 120.500 -0.114 0.000 2.094 356 R HA -0.179 4.174 4.340 0.022 0.000 0.239 356 R C 2.390 178.684 176.300 -0.010 0.000 1.137 356 R CA 1.561 57.611 56.100 -0.084 0.000 0.943 356 R CB -0.194 30.038 30.300 -0.113 0.000 0.850 356 R HN 0.286 nan 8.270 nan 0.000 0.433 357 L N -0.137 121.068 121.223 -0.029 0.000 2.017 357 L HA -0.168 4.185 4.340 0.022 0.000 0.208 357 L C 2.482 179.323 176.870 -0.049 0.000 1.073 357 L CA 1.019 55.845 54.840 -0.024 0.000 0.745 357 L CB -0.546 41.499 42.059 -0.023 0.000 0.894 357 L HN 0.099 nan 8.230 nan 0.000 0.432 358 V N -0.448 119.415 119.914 -0.085 0.000 2.295 358 V HA -0.305 3.828 4.120 0.022 0.000 0.246 358 V C 2.289 178.298 176.094 -0.141 0.000 1.049 358 V CA 1.919 64.083 62.300 -0.227 0.000 1.024 358 V CB -0.586 31.039 31.823 -0.329 0.000 0.648 358 V HN 0.275 nan 8.190 nan 0.000 0.447 359 F N 0.929 120.835 119.950 -0.074 0.000 2.186 359 F HA -0.111 4.429 4.527 0.022 0.000 0.299 359 F C 2.556 178.351 175.800 -0.009 0.000 1.090 359 F CA 1.817 59.835 58.000 0.030 0.000 1.307 359 F CB -0.308 38.740 39.000 0.081 0.000 1.019 359 F HN -0.035 nan 8.300 nan 0.000 0.489 360 R N 0.478 120.983 120.500 0.009 0.000 2.094 360 R HA -0.213 4.140 4.340 0.022 0.000 0.239 360 R C 1.941 178.146 176.300 -0.158 0.000 1.137 360 R CA 2.389 58.453 56.100 -0.060 0.000 0.943 360 R CB -0.606 29.697 30.300 0.004 0.000 0.850 360 R HN 0.176 nan 8.270 nan 0.000 0.433 361 D N -0.415 119.895 120.400 -0.150 0.000 2.117 361 D HA -0.132 4.522 4.640 0.022 0.000 0.197 361 D C 1.942 178.118 176.300 -0.207 0.000 0.987 361 D CA 1.371 55.289 54.000 -0.135 0.000 0.829 361 D CB -0.185 40.578 40.800 -0.062 0.000 0.961 361 D HN 0.131 nan 8.370 nan 0.000 0.460 362 V N 1.074 120.795 119.914 -0.322 0.000 2.307 362 V HA -0.224 3.910 4.120 0.022 0.000 0.245 362 V C 2.471 178.311 176.094 -0.423 0.000 1.045 362 V CA 1.574 63.680 62.300 -0.323 0.000 1.024 362 V CB -0.441 31.224 31.823 -0.262 0.000 0.651 362 V HN 0.197 nan 8.190 nan 0.000 0.449 363 K N 0.103 120.120 120.400 -0.639 0.000 2.044 363 K HA -0.282 4.051 4.320 0.022 0.000 0.210 363 K C 1.854 178.281 176.600 -0.288 0.000 1.049 363 K CA 2.292 58.319 56.287 -0.434 0.000 0.927 363 K CB -0.342 31.910 32.500 -0.412 0.000 0.713 363 K HN 0.448 nan 8.250 nan 0.000 0.443 364 D N 0.062 120.270 120.400 -0.319 0.000 2.104 364 D HA -0.133 4.520 4.640 0.022 0.000 0.194 364 D C 1.904 177.858 176.300 -0.577 0.000 0.994 364 D CA 1.598 55.307 54.000 -0.486 0.000 0.830 364 D CB -0.628 39.978 40.800 -0.323 0.000 0.959 364 D HN 0.301 nan 8.370 nan 0.000 0.452 365 T N 1.425 115.774 114.554 -0.340 0.000 2.635 365 T HA -0.141 4.222 4.350 0.022 0.000 0.267 365 T C 2.236 176.779 174.700 -0.262 0.000 1.040 365 T CA 0.895 62.799 62.100 -0.327 0.000 1.156 365 T CB -0.358 68.220 68.868 -0.482 0.000 0.863 365 T HN 0.161 nan 8.240 nan 0.000 0.430 366 I N 0.687 121.122 120.570 -0.225 0.000 2.163 366 I HA -0.179 4.004 4.170 0.022 0.000 0.243 366 I C 2.322 178.371 176.117 -0.114 0.000 1.085 366 I CA 1.380 62.603 61.300 -0.129 0.000 1.347 366 I CB -0.500 37.458 38.000 -0.071 0.000 1.044 366 I HN 0.209 nan 8.210 nan 0.000 0.408 367 L N -0.456 120.665 121.223 -0.170 0.000 2.056 367 L HA -0.202 4.151 4.340 0.022 0.000 0.207 367 L C 2.786 179.620 176.870 -0.060 0.000 1.078 367 L CA 1.079 55.835 54.840 -0.139 0.000 0.749 367 L CB -1.089 40.872 42.059 -0.164 0.000 0.901 367 L HN 0.308 nan 8.230 nan 0.000 0.433 368 H N 0.082 119.124 119.070 -0.048 0.000 2.319 368 H HA -0.175 4.394 4.556 0.022 0.000 0.297 368 H C 1.907 177.226 175.328 -0.016 0.000 1.097 368 H CA 1.712 57.741 56.048 -0.032 0.000 1.285 368 H CB -0.406 29.334 29.762 -0.036 0.000 1.368 368 H HN 0.339 nan 8.280 nan 0.000 0.495 369 D N -0.089 120.368 120.400 0.096 0.000 2.091 369 D HA -0.118 4.535 4.640 0.022 0.000 0.199 369 D C 2.098 178.422 176.300 0.041 0.000 0.980 369 D CA 0.971 55.016 54.000 0.075 0.000 0.831 369 D CB -0.499 40.346 40.800 0.075 0.000 0.987 369 D HN 0.247 nan 8.370 nan 0.000 0.460 370 N N -0.287 118.418 118.700 0.008 0.000 2.289 370 N HA -0.085 4.668 4.740 0.022 0.000 0.184 370 N C 1.532 177.036 175.510 -0.010 0.000 1.016 370 N CA 0.628 53.671 53.050 -0.012 0.000 0.872 370 N CB -0.077 38.383 38.487 -0.045 0.000 0.973 370 N HN 0.095 nan 8.380 nan 0.000 0.433 371 L N 0.500 121.724 121.223 0.003 0.000 1.947 371 L HA -0.065 4.288 4.340 0.022 0.000 0.211 371 L C 1.561 178.441 176.870 0.017 0.000 1.098 371 L CA 0.930 55.776 54.840 0.010 0.000 0.767 371 L CB -0.741 41.334 42.059 0.026 0.000 0.891 371 L HN 0.190 nan 8.230 nan 0.000 0.436 372 K N 0.000 120.419 120.400 0.032 0.000 2.780 372 K HA 0.000 4.333 4.320 0.022 0.000 0.191 372 K CA 0.000 56.304 56.287 0.029 0.000 0.838 372 K CB 0.000 32.523 32.500 0.038 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543