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 2j00_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.168 176.300 -0.221 0.000 2.045 5 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 5 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 6 F N 1.035 120.990 119.950 0.007 0.000 3.124 6 F HA 0.391 4.918 4.527 -0.000 0.000 0.280 6 F C 2.059 177.862 175.800 0.004 0.000 1.519 6 F CA -0.736 57.266 58.000 0.004 0.000 0.994 6 F CB -0.290 38.710 39.000 0.000 0.000 1.823 6 F HN 0.394 nan 8.300 nan 0.000 0.390 7 E N 0.660 121.012 120.200 0.253 0.000 2.033 7 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 7 E C -0.196 176.464 176.600 0.100 0.000 0.979 7 E CA 1.275 57.750 56.400 0.124 0.000 0.802 7 E CB -0.045 29.709 29.700 0.090 0.000 0.763 7 E HN 0.399 nan 8.360 nan 0.000 0.449 8 E N 0.034 120.292 120.200 0.096 0.000 2.689 8 E HA -0.248 4.102 4.350 -0.000 0.000 0.165 8 E C -1.106 175.523 176.600 0.048 0.000 1.609 8 E CA 0.381 56.823 56.400 0.070 0.000 0.674 8 E CB -1.028 28.727 29.700 0.091 0.000 1.103 8 E HN 0.137 nan 8.360 nan 0.000 0.373 9 K N 4.163 124.582 120.400 0.032 0.000 2.323 9 K HA 0.336 4.656 4.320 -0.000 0.000 0.259 9 K C 0.293 176.908 176.600 0.025 0.000 0.947 9 K CA -0.959 55.344 56.287 0.027 0.000 0.819 9 K CB 0.763 33.274 32.500 0.019 0.000 1.109 9 K HN 0.329 nan 8.250 nan 0.000 0.429 10 M N 5.901 125.522 119.600 0.034 0.000 2.146 10 M HA 0.129 4.609 4.480 -0.000 0.000 0.357 10 M C 0.168 176.490 176.300 0.037 0.000 1.261 10 M CA -0.089 55.238 55.300 0.045 0.000 1.106 10 M CB 0.263 32.899 32.600 0.061 0.000 1.612 10 M HN 0.598 nan 8.290 nan 0.000 0.470 11 I N 3.712 124.302 120.570 0.033 0.000 2.054 11 I HA -0.072 4.098 4.170 -0.000 0.000 0.231 11 I C 1.090 177.227 176.117 0.034 0.000 1.052 11 I CA 1.247 62.559 61.300 0.020 0.000 1.320 11 I CB -0.954 37.046 38.000 -0.000 0.000 1.063 11 I HN 0.780 nan 8.210 nan 0.000 0.393 12 L N -0.875 120.380 121.223 0.053 0.000 2.376 12 L HA 0.662 5.001 4.340 -0.000 0.000 0.258 12 L C -1.168 175.778 176.870 0.127 0.000 1.013 12 L CA -0.917 53.965 54.840 0.070 0.000 0.822 12 L CB 1.856 43.943 42.059 0.047 0.000 1.388 12 L HN -0.022 nan 8.230 nan 0.000 0.413 13 I N 2.094 122.739 120.570 0.125 0.000 2.582 13 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 13 I C -0.015 176.208 176.117 0.178 0.000 1.066 13 I CA -0.140 61.258 61.300 0.164 0.000 1.053 13 I CB 1.938 40.004 38.000 0.111 0.000 1.241 13 I HN 0.905 nan 8.210 nan 0.000 0.421 14 R N 4.456 125.101 120.500 0.243 0.000 2.831 14 R HA 0.731 5.071 4.340 -0.000 0.000 0.266 14 R C -1.038 175.450 176.300 0.312 0.000 1.051 14 R CA -1.115 55.126 56.100 0.234 0.000 0.943 14 R CB 1.656 32.068 30.300 0.186 0.000 1.228 14 R HN 0.486 nan 8.270 nan 0.000 0.467 15 R N 1.712 122.350 120.500 0.229 0.000 2.363 15 R HA 0.164 4.504 4.340 -0.000 0.000 0.297 15 R C -0.563 175.759 176.300 0.036 0.000 1.208 15 R CA -0.240 55.927 56.100 0.112 0.000 1.121 15 R CB 1.237 31.667 30.300 0.217 0.000 1.124 15 R HN 0.866 nan 8.270 nan 0.000 0.561 16 T N 0.775 115.309 114.554 -0.032 0.000 2.698 16 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 16 T C -0.036 174.614 174.700 -0.083 0.000 1.007 16 T CA -0.059 62.023 62.100 -0.030 0.000 0.980 16 T CB 1.311 70.163 68.868 -0.027 0.000 1.036 16 T HN 0.589 nan 8.240 nan 0.000 0.526 17 A N 1.220 123.965 122.820 -0.126 0.000 2.594 17 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 17 A C -0.690 176.768 177.584 -0.210 0.000 1.071 17 A CA -1.276 50.604 52.037 -0.262 0.000 0.685 17 A CB 1.401 20.180 19.000 -0.369 0.000 1.285 17 A HN 1.189 nan 8.150 nan 0.000 0.405 18 R N 0.761 121.114 120.500 -0.246 0.000 2.795 18 R HA 0.865 5.205 4.340 -0.000 0.000 0.275 18 R C -1.018 175.176 176.300 -0.176 0.000 0.981 18 R CA -0.909 55.092 56.100 -0.165 0.000 0.917 18 R CB 1.154 31.383 30.300 -0.119 0.000 1.202 18 R HN 0.477 nan 8.270 nan 0.000 0.469 19 M N 1.679 121.205 119.600 -0.122 0.000 2.478 19 M HA 0.444 4.924 4.480 -0.000 0.000 0.327 19 M C -0.506 175.748 176.300 -0.076 0.000 1.187 19 M CA -0.261 54.976 55.300 -0.104 0.000 1.022 19 M CB 1.492 34.042 32.600 -0.082 0.000 1.629 19 M HN 0.780 nan 8.290 nan 0.000 0.461 20 Q N 1.082 120.842 119.800 -0.066 0.000 2.736 20 Q HA 0.447 4.786 4.340 -0.000 0.000 0.273 20 Q C -1.736 174.242 176.000 -0.036 0.000 0.948 20 Q CA -0.468 55.308 55.803 -0.045 0.000 0.854 20 Q CB 1.609 30.322 28.738 -0.042 0.000 1.569 20 Q HN 0.873 nan 8.270 nan 0.000 0.405 21 A N 0.926 123.731 122.820 -0.025 0.000 2.608 21 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 21 A C 1.342 178.917 177.584 -0.015 0.000 1.018 21 A CA 2.124 54.150 52.037 -0.018 0.000 0.766 21 A CB -0.974 18.018 19.000 -0.012 0.000 0.928 21 A HN 1.908 nan 8.150 nan 0.000 0.512 22 G N 1.269 110.062 108.800 -0.012 0.000 2.363 22 G HA2 0.222 4.182 3.960 -0.000 0.000 0.238 22 G HA3 0.222 4.182 3.960 -0.000 0.000 0.238 22 G C 1.407 176.303 174.900 -0.007 0.000 1.062 22 G CA 0.918 46.015 45.100 -0.006 0.000 0.629 22 G HN 3.007 nan 8.290 nan 0.000 0.514 23 G N -1.080 107.707 108.800 -0.021 0.000 2.315 23 G HA2 0.649 4.609 3.960 -0.000 0.000 0.294 23 G HA3 0.649 4.609 3.960 -0.000 0.000 0.294 23 G C -0.743 174.109 174.900 -0.079 0.000 1.300 23 G CA 0.154 45.233 45.100 -0.034 0.000 0.843 23 G HN 1.163 nan 8.290 nan 0.000 0.527 24 R N -0.493 119.925 120.500 -0.138 0.000 2.428 24 R HA 0.831 5.171 4.340 -0.000 0.000 0.294 24 R C -0.340 175.747 176.300 -0.356 0.000 1.000 24 R CA -0.793 55.139 56.100 -0.281 0.000 0.960 24 R CB 1.928 31.985 30.300 -0.405 0.000 1.076 24 R HN 0.471 nan 8.270 nan 0.000 0.475 25 R N 1.969 122.264 120.500 -0.342 0.000 2.589 25 R HA 0.431 4.771 4.340 -0.000 0.000 0.293 25 R C -1.172 174.947 176.300 -0.303 0.000 0.963 25 R CA -0.406 55.584 56.100 -0.183 0.000 0.905 25 R CB 1.044 31.304 30.300 -0.065 0.000 1.144 25 R HN 0.526 nan 8.270 nan 0.000 0.459 26 F N 1.177 121.052 119.950 -0.124 0.000 2.518 26 F HA 0.680 5.207 4.527 -0.000 0.000 0.338 26 F C 0.494 176.093 175.800 -0.335 0.000 1.065 26 F CA -0.798 57.048 58.000 -0.257 0.000 1.012 26 F CB 1.127 39.922 39.000 -0.343 0.000 1.297 26 F HN 0.321 nan 8.300 nan 0.000 0.489 27 R N -0.342 119.944 120.500 -0.358 0.000 2.728 27 R HA 0.644 4.984 4.340 -0.000 0.000 0.274 27 R C -2.411 173.436 176.300 -0.756 0.000 1.030 27 R CA -0.722 55.147 56.100 -0.384 0.000 0.876 27 R CB 1.567 31.784 30.300 -0.138 0.000 1.259 27 R HN 0.522 nan 8.270 nan 0.000 0.468 28 F N -0.339 119.637 119.950 0.045 0.000 2.569 28 F HA 0.548 5.075 4.527 -0.000 0.000 0.312 28 F C 0.447 176.246 175.800 -0.002 0.000 1.109 28 F CA -0.736 57.289 58.000 0.042 0.000 0.919 28 F CB 2.624 41.646 39.000 0.037 0.000 1.211 28 F HN 0.576 nan 8.300 nan 0.000 0.446 29 G N 1.200 110.133 108.800 0.222 0.000 2.368 29 G HA2 0.678 4.638 3.960 -0.000 0.000 0.320 29 G HA3 0.678 4.638 3.960 -0.000 0.000 0.320 29 G C -1.485 173.603 174.900 0.314 0.000 1.158 29 G CA -0.767 44.404 45.100 0.118 0.000 0.912 29 G HN 0.871 nan 8.290 nan 0.000 0.456 30 A N 3.030 125.982 122.820 0.219 0.000 2.330 30 A HA 0.712 5.031 4.320 -0.000 0.000 0.313 30 A C -0.775 177.093 177.584 0.473 0.000 1.124 30 A CA -0.604 51.608 52.037 0.291 0.000 0.774 30 A CB 1.426 20.519 19.000 0.155 0.000 1.198 30 A HN 0.736 nan 8.150 nan 0.000 0.465 31 L N 4.255 125.725 121.223 0.412 0.000 2.280 31 L HA 0.656 4.996 4.340 -0.000 0.000 0.287 31 L C -1.305 175.658 176.870 0.155 0.000 1.023 31 L CA -0.486 54.552 54.840 0.330 0.000 0.819 31 L CB 1.279 43.382 42.059 0.074 0.000 1.212 31 L HN 0.510 nan 8.230 nan 0.000 0.420 32 V N 4.967 124.957 119.914 0.127 0.000 2.864 32 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 32 V C -0.256 175.842 176.094 0.008 0.000 1.073 32 V CA -0.681 61.658 62.300 0.065 0.000 0.956 32 V CB 2.480 34.351 31.823 0.080 0.000 1.023 32 V HN 0.453 nan 8.190 nan 0.000 0.435 33 V N 3.131 123.038 119.914 -0.011 0.000 2.513 33 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 33 V C -0.582 175.483 176.094 -0.049 0.000 1.035 33 V CA -0.586 61.683 62.300 -0.051 0.000 0.889 33 V CB 1.943 33.735 31.823 -0.052 0.000 0.988 33 V HN 0.582 nan 8.190 nan 0.000 0.440 34 V N 3.271 123.119 119.914 -0.110 0.000 2.488 34 V HA 0.829 4.949 4.120 -0.000 0.000 0.293 34 V C 0.289 176.206 176.094 -0.295 0.000 1.027 34 V CA -0.116 62.100 62.300 -0.141 0.000 0.862 34 V CB 1.661 33.391 31.823 -0.156 0.000 1.008 34 V HN 1.049 nan 8.190 nan 0.000 0.428 35 G N 2.420 111.139 108.800 -0.134 0.000 2.612 35 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 35 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 35 G C 0.220 175.240 174.900 0.200 0.000 1.336 35 G CA -0.145 44.890 45.100 -0.109 0.000 0.953 35 G HN 0.584 nan 8.290 nan 0.000 0.482 36 D N 0.020 120.650 120.400 0.384 0.000 2.110 36 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 36 D C 1.029 177.433 176.300 0.174 0.000 0.975 36 D CA 0.296 54.560 54.000 0.441 0.000 0.839 36 D CB 0.320 41.368 40.800 0.414 0.000 0.996 36 D HN 0.546 nan 8.370 nan 0.000 0.464 37 R N -1.361 119.209 120.500 0.116 0.000 2.987 37 R HA -0.051 4.289 4.340 -0.000 0.000 0.485 37 R C 0.182 176.511 176.300 0.049 0.000 0.881 37 R CA 0.234 56.371 56.100 0.062 0.000 1.082 37 R CB -1.356 28.975 30.300 0.051 0.000 1.923 37 R HN 0.136 nan 8.270 nan 0.000 0.450 38 Q N -0.764 119.072 119.800 0.059 0.000 2.140 38 Q HA 0.282 4.622 4.340 -0.000 0.000 0.227 38 Q C 0.946 176.968 176.000 0.036 0.000 0.798 38 Q CA 0.972 56.801 55.803 0.044 0.000 0.987 38 Q CB 2.123 30.890 28.738 0.048 0.000 1.161 38 Q HN 0.472 nan 8.270 nan 0.000 0.480 39 G N 1.467 110.286 108.800 0.032 0.000 2.174 39 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.140 39 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.140 39 G C -0.237 174.666 174.900 0.005 0.000 1.031 39 G CA -0.744 44.365 45.100 0.015 0.000 0.728 39 G HN 0.072 nan 8.290 nan 0.000 0.496 40 R N 0.157 120.662 120.500 0.008 0.000 2.451 40 R HA 0.640 4.980 4.340 -0.000 0.000 0.307 40 R C -0.374 175.844 176.300 -0.137 0.000 0.965 40 R CA -0.564 55.511 56.100 -0.041 0.000 0.865 40 R CB 2.557 32.877 30.300 0.033 0.000 1.174 40 R HN 0.522 nan 8.270 nan 0.000 0.455 41 V N -0.951 118.861 119.914 -0.169 0.000 2.876 41 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 41 V C -0.094 175.862 176.094 -0.230 0.000 1.085 41 V CA -0.944 61.234 62.300 -0.204 0.000 0.945 41 V CB 2.109 33.852 31.823 -0.133 0.000 1.017 41 V HN 0.766 nan 8.190 nan 0.000 0.428 42 G N 2.133 110.780 108.800 -0.256 0.000 2.591 42 G HA2 0.683 4.643 3.960 -0.000 0.000 0.306 42 G HA3 0.683 4.643 3.960 -0.000 0.000 0.306 42 G C -1.956 172.835 174.900 -0.182 0.000 1.334 42 G CA -0.812 44.154 45.100 -0.224 0.000 0.981 42 G HN 0.958 nan 8.290 nan 0.000 0.491 43 L N 2.067 123.179 121.223 -0.186 0.000 2.345 43 L HA 0.794 5.133 4.340 -0.000 0.000 0.274 43 L C 0.224 176.999 176.870 -0.159 0.000 0.999 43 L CA -0.638 54.080 54.840 -0.204 0.000 0.849 43 L CB 1.386 43.243 42.059 -0.338 0.000 1.220 43 L HN 0.678 nan 8.230 nan 0.000 0.422 44 G N 3.616 112.392 108.800 -0.040 0.000 2.530 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.316 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.316 44 G C -1.775 173.237 174.900 0.187 0.000 1.298 44 G CA -0.373 44.772 45.100 0.075 0.000 0.948 44 G HN 0.337 nan 8.290 nan 0.000 0.486 45 F N 3.175 123.129 119.950 0.007 0.000 2.361 45 F HA 0.697 5.224 4.527 -0.000 0.000 0.364 45 F C 0.379 176.163 175.800 -0.027 0.000 1.117 45 F CA -1.755 56.265 58.000 0.033 0.000 1.071 45 F CB 1.430 40.500 39.000 0.118 0.000 1.188 45 F HN 0.507 nan 8.300 nan 0.000 0.464 46 G N 5.190 113.882 108.800 -0.179 0.000 2.372 46 G HA2 0.577 4.537 3.960 -0.000 0.000 0.323 46 G HA3 0.577 4.537 3.960 -0.000 0.000 0.323 46 G C -1.410 173.269 174.900 -0.368 0.000 1.152 46 G CA -0.740 44.212 45.100 -0.247 0.000 0.906 46 G HN 0.482 nan 8.290 nan 0.000 0.460 47 K N 0.375 120.569 120.400 -0.342 0.000 2.324 47 K HA 0.863 5.183 4.320 -0.000 0.000 0.253 47 K C -0.233 176.336 176.600 -0.052 0.000 0.932 47 K CA -0.337 55.814 56.287 -0.228 0.000 0.799 47 K CB 2.445 34.755 32.500 -0.317 0.000 1.154 47 K HN 0.912 nan 8.250 nan 0.000 0.425 48 A N 2.413 125.259 122.820 0.043 0.000 2.569 48 A HA 0.443 4.763 4.320 -0.000 0.000 0.292 48 A C -2.486 175.211 177.584 0.188 0.000 1.032 48 A CA -1.134 50.956 52.037 0.089 0.000 0.669 48 A CB 0.368 19.422 19.000 0.088 0.000 1.290 48 A HN 0.434 nan 8.150 nan 0.000 0.422 49 P HA -0.103 nan 4.420 nan 0.000 0.220 49 P C 0.134 177.679 177.300 0.408 0.000 1.142 49 P CA 2.113 65.349 63.100 0.226 0.000 0.801 49 P CB 0.332 32.112 31.700 0.134 0.000 0.764 50 E N -2.998 117.385 120.200 0.305 0.000 2.335 50 E HA 0.178 4.528 4.350 -0.000 0.000 0.280 50 E C 0.789 177.306 176.600 -0.139 0.000 0.918 50 E CA -0.521 55.908 56.400 0.049 0.000 0.765 50 E CB 0.724 30.419 29.700 -0.008 0.000 1.218 50 E HN -0.364 nan 8.360 nan 0.000 0.425 51 V N 4.711 124.300 119.914 -0.543 0.000 2.240 51 V HA -0.302 3.817 4.120 -0.000 0.000 0.257 51 V C -1.079 174.939 176.094 -0.126 0.000 1.067 51 V CA 2.720 64.805 62.300 -0.359 0.000 1.067 51 V CB -1.631 29.951 31.823 -0.401 0.000 0.683 51 V HN 0.697 nan 8.190 nan 0.000 0.461 52 P HA -0.184 nan 4.420 nan 0.000 0.213 52 P C 2.002 179.297 177.300 -0.008 0.000 1.176 52 P CA 1.665 64.737 63.100 -0.046 0.000 0.919 52 P CB -0.181 31.490 31.700 -0.047 0.000 0.791 53 L N -1.174 120.049 121.223 0.000 0.000 2.010 53 L HA -0.317 4.023 4.340 -0.000 0.000 0.219 53 L C 2.508 179.413 176.870 0.058 0.000 1.077 53 L CA 2.057 56.917 54.840 0.032 0.000 0.773 53 L CB -1.499 40.586 42.059 0.044 0.000 0.892 53 L HN -0.009 nan 8.230 nan 0.000 0.436 54 A N -0.030 122.827 122.820 0.061 0.000 1.842 54 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 54 A C 2.277 179.908 177.584 0.079 0.000 1.206 54 A CA 2.406 54.487 52.037 0.073 0.000 0.630 54 A CB -1.172 17.884 19.000 0.094 0.000 0.839 54 A HN 0.179 nan 8.150 nan 0.000 0.447 55 V N 0.450 120.401 119.914 0.062 0.000 2.232 55 V HA -0.426 3.694 4.120 -0.000 0.000 0.254 55 V C 2.773 178.922 176.094 0.091 0.000 1.058 55 V CA 2.718 65.060 62.300 0.069 0.000 1.048 55 V CB -1.103 30.743 31.823 0.039 0.000 0.668 55 V HN 0.773 nan 8.190 nan 0.000 0.462 56 Q N 0.392 120.236 119.800 0.074 0.000 2.012 56 Q HA -0.317 4.023 4.340 -0.000 0.000 0.211 56 Q C 2.296 178.382 176.000 0.143 0.000 1.009 56 Q CA 2.666 58.519 55.803 0.083 0.000 0.866 56 Q CB -0.520 28.245 28.738 0.045 0.000 0.945 56 Q HN 0.698 nan 8.270 nan 0.000 0.414 57 K N -0.172 120.332 120.400 0.173 0.000 2.089 57 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 57 K C 2.121 179.000 176.600 0.464 0.000 1.048 57 K CA 1.534 58.016 56.287 0.325 0.000 0.926 57 K CB -0.332 32.408 32.500 0.399 0.000 0.714 57 K HN 0.362 nan 8.250 nan 0.000 0.448 58 A N 1.182 124.176 122.820 0.289 0.000 1.865 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 58 A C 2.427 180.139 177.584 0.214 0.000 1.191 58 A CA 2.143 54.326 52.037 0.244 0.000 0.623 58 A CB -1.388 17.715 19.000 0.171 0.000 0.826 58 A HN 0.458 nan 8.150 nan 0.000 0.444 59 G N -1.496 107.406 108.800 0.170 0.000 2.511 59 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 59 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 59 G C 1.535 176.521 174.900 0.144 0.000 1.218 59 G CA 1.421 46.601 45.100 0.134 0.000 0.788 59 G HN 0.544 nan 8.290 nan 0.000 0.560 60 Y N 0.952 121.263 120.300 0.018 0.000 2.040 60 Y HA -0.286 4.264 4.550 -0.000 0.000 0.275 60 Y C 2.733 178.582 175.900 -0.084 0.000 1.171 60 Y CA 1.864 59.919 58.100 -0.075 0.000 1.123 60 Y CB -0.921 37.421 38.460 -0.196 0.000 0.963 60 Y HN 0.301 nan 8.280 nan 0.000 0.493 61 Y N -0.250 120.004 120.300 -0.077 0.000 2.241 61 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 61 Y C 2.630 178.437 175.900 -0.155 0.000 1.166 61 Y CA 1.346 59.346 58.100 -0.166 0.000 1.203 61 Y CB -1.148 37.302 38.460 -0.017 0.000 0.977 61 Y HN 0.276 nan 8.280 nan 0.000 0.529 62 A N 0.735 123.585 122.820 0.049 0.000 1.828 62 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 62 A C 2.291 179.809 177.584 -0.110 0.000 1.203 62 A CA 1.902 53.920 52.037 -0.031 0.000 0.614 62 A CB -0.767 18.220 19.000 -0.021 0.000 0.844 62 A HN 0.429 nan 8.150 nan 0.000 0.445 63 R N -0.720 119.715 120.500 -0.108 0.000 2.140 63 R HA -0.226 4.114 4.340 -0.000 0.000 0.250 63 R C 2.333 178.554 176.300 -0.132 0.000 1.150 63 R CA 1.827 57.860 56.100 -0.112 0.000 0.966 63 R CB -0.462 29.843 30.300 0.009 0.000 0.869 63 R HN 0.555 nan 8.270 nan 0.000 0.445 64 R N 1.230 121.610 120.500 -0.201 0.000 2.328 64 R HA -0.070 4.270 4.340 -0.000 0.000 0.207 64 R C -0.273 175.957 176.300 -0.117 0.000 1.056 64 R CA 0.780 56.761 56.100 -0.199 0.000 1.016 64 R CB -0.022 30.068 30.300 -0.351 0.000 0.872 64 R HN 0.084 nan 8.270 nan 0.000 0.471 65 N N 0.055 118.690 118.700 -0.109 0.000 2.607 65 N HA 0.226 4.966 4.740 -0.000 0.000 0.271 65 N C -1.360 174.077 175.510 -0.123 0.000 1.142 65 N CA -0.427 52.569 53.050 -0.090 0.000 0.810 65 N CB 0.807 39.255 38.487 -0.066 0.000 1.306 65 N HN -0.049 nan 8.380 nan 0.000 0.536 66 M N 1.211 120.741 119.600 -0.117 0.000 2.744 66 M HA 0.614 5.094 4.480 -0.000 0.000 0.283 66 M C -1.319 174.919 176.300 -0.103 0.000 1.275 66 M CA -1.262 53.952 55.300 -0.143 0.000 0.796 66 M CB 2.178 34.664 32.600 -0.189 0.000 1.739 66 M HN 0.129 nan 8.290 nan 0.000 0.454 67 V N 0.937 120.790 119.914 -0.103 0.000 3.000 67 V HA 0.283 4.403 4.120 -0.000 0.000 0.300 67 V C -1.539 174.523 176.094 -0.053 0.000 1.251 67 V CA -0.578 61.681 62.300 -0.069 0.000 0.972 67 V CB 2.497 34.277 31.823 -0.071 0.000 1.065 67 V HN 0.891 nan 8.190 nan 0.000 0.431 68 E N 5.291 125.474 120.200 -0.029 0.000 1.858 68 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 68 E C -0.651 175.942 176.600 -0.011 0.000 1.215 68 E CA -0.453 55.939 56.400 -0.013 0.000 0.952 68 E CB 0.981 30.680 29.700 -0.002 0.000 1.058 68 E HN 0.437 nan 8.360 nan 0.000 0.407 69 V N 6.115 126.020 119.914 -0.015 0.000 2.381 69 V HA 0.086 4.206 4.120 -0.000 0.000 0.257 69 V C -1.502 174.594 176.094 0.004 0.000 1.057 69 V CA -1.374 60.920 62.300 -0.011 0.000 1.013 69 V CB -0.058 31.753 31.823 -0.018 0.000 1.069 69 V HN 0.714 nan 8.190 nan 0.000 0.484 70 P HA 0.116 nan 4.420 nan 0.000 0.244 70 P C 0.303 177.617 177.300 0.023 0.000 1.723 70 P CA 0.052 63.164 63.100 0.020 0.000 1.110 70 P CB 0.237 31.954 31.700 0.029 0.000 1.972 71 L N 1.615 122.848 121.223 0.016 0.000 2.394 71 L HA 0.094 4.434 4.340 -0.000 0.000 0.229 71 L C 0.965 177.847 176.870 0.019 0.000 1.225 71 L CA 0.434 55.283 54.840 0.016 0.000 0.829 71 L CB -0.152 41.914 42.059 0.012 0.000 1.195 71 L HN 0.305 nan 8.230 nan 0.000 0.548 72 Q N 0.322 120.133 119.800 0.017 0.000 2.597 72 Q HA 0.088 4.428 4.340 -0.000 0.000 0.227 72 Q C -0.246 175.763 176.000 0.014 0.000 0.803 72 Q CA -0.140 55.673 55.803 0.016 0.000 1.030 72 Q CB 0.853 29.603 28.738 0.021 0.000 1.559 72 Q HN 0.717 nan 8.270 nan 0.000 0.481 73 N N 1.568 120.275 118.700 0.011 0.000 2.900 73 N HA -0.304 4.436 4.740 -0.000 0.000 0.240 73 N C 0.578 176.093 175.510 0.009 0.000 0.953 73 N CA 1.122 54.178 53.050 0.009 0.000 0.950 73 N CB -0.395 38.097 38.487 0.009 0.000 1.102 73 N HN 1.016 nan 8.380 nan 0.000 0.593 74 G N -1.725 107.081 108.800 0.009 0.000 2.192 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 74 G C -0.074 174.831 174.900 0.007 0.000 0.999 74 G CA 0.805 45.910 45.100 0.008 0.000 0.659 74 G HN 0.665 nan 8.290 nan 0.000 0.503 75 T N -0.625 113.935 114.554 0.009 0.000 2.804 75 T HA 0.710 5.060 4.350 -0.000 0.000 0.290 75 T C 0.066 174.775 174.700 0.014 0.000 1.099 75 T CA -0.316 61.789 62.100 0.009 0.000 1.011 75 T CB 1.611 70.485 68.868 0.010 0.000 1.291 75 T HN 0.497 nan 8.240 nan 0.000 0.523 76 I N 2.868 123.445 120.570 0.013 0.000 2.823 76 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 76 I C -0.956 175.196 176.117 0.059 0.000 1.091 76 I CA -2.347 58.966 61.300 0.022 0.000 1.365 76 I CB 2.004 39.997 38.000 -0.011 0.000 1.427 76 I HN 0.588 nan 8.210 nan 0.000 0.583 77 P HA -0.090 nan 4.420 nan 0.000 0.219 77 P C -0.485 176.976 177.300 0.269 0.000 1.150 77 P CA 1.586 64.791 63.100 0.176 0.000 0.814 77 P CB 0.210 32.034 31.700 0.206 0.000 0.787 78 H N -2.566 116.503 119.070 -0.003 0.000 2.932 78 H HA 0.397 4.953 4.556 -0.000 0.000 0.307 78 H C -1.064 174.263 175.328 -0.002 0.000 1.391 78 H CA -1.071 54.977 56.048 -0.002 0.000 1.130 78 H CB -0.161 29.600 29.762 -0.001 0.000 1.836 78 H HN -0.223 nan 8.280 nan 0.000 0.522 79 E N 1.850 122.042 120.200 -0.013 0.000 2.373 79 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 79 E C 0.339 176.838 176.600 -0.169 0.000 1.032 79 E CA -0.331 56.021 56.400 -0.081 0.000 0.889 79 E CB 0.692 30.386 29.700 -0.010 0.000 0.984 79 E HN 0.625 nan 8.360 nan 0.000 0.425 80 I N -2.506 117.975 120.570 -0.148 0.000 2.722 80 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 80 I C -1.058 175.018 176.117 -0.069 0.000 1.267 80 I CA -1.057 60.163 61.300 -0.133 0.000 1.036 80 I CB 2.307 40.187 38.000 -0.199 0.000 1.281 80 I HN 0.307 nan 8.210 nan 0.000 0.423 81 E N 4.659 124.836 120.200 -0.038 0.000 2.176 81 E HA 0.674 5.023 4.350 -0.000 0.000 0.267 81 E C -1.385 175.213 176.600 -0.004 0.000 0.893 81 E CA -1.005 55.385 56.400 -0.016 0.000 0.761 81 E CB 3.297 32.994 29.700 -0.004 0.000 1.133 81 E HN 0.448 nan 8.360 nan 0.000 0.409 82 V N 3.460 123.379 119.914 0.008 0.000 2.524 82 V HA 0.149 4.269 4.120 -0.000 0.000 0.297 82 V C -0.603 175.531 176.094 0.065 0.000 1.035 82 V CA -0.687 61.631 62.300 0.031 0.000 0.867 82 V CB 1.742 33.576 31.823 0.018 0.000 1.004 82 V HN 0.645 nan 8.190 nan 0.000 0.426 83 E N 4.215 124.460 120.200 0.076 0.000 2.200 83 E HA 0.392 4.742 4.350 -0.000 0.000 0.283 83 E C -1.302 175.398 176.600 0.166 0.000 1.015 83 E CA -0.359 56.094 56.400 0.089 0.000 0.819 83 E CB 1.770 31.496 29.700 0.043 0.000 1.081 83 E HN 0.509 nan 8.360 nan 0.000 0.397 84 F N 3.542 123.489 119.950 -0.005 0.000 2.676 84 F HA 0.404 4.931 4.527 -0.000 0.000 0.371 84 F C 0.433 176.223 175.800 -0.017 0.000 1.141 84 F CA 0.228 58.226 58.000 -0.004 0.000 1.133 84 F CB 0.356 39.363 39.000 0.012 0.000 1.376 84 F HN 0.690 nan 8.300 nan 0.000 0.491 85 G N 3.180 111.751 108.800 -0.381 0.000 2.514 85 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 85 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 85 G C 0.936 175.746 174.900 -0.150 0.000 1.150 85 G CA 0.169 45.057 45.100 -0.354 0.000 0.959 85 G HN 1.351 nan 8.290 nan 0.000 0.556 86 A N -0.285 122.466 122.820 -0.115 0.000 1.968 86 A HA 0.474 4.793 4.320 -0.000 0.000 0.217 86 A C 1.822 179.396 177.584 -0.017 0.000 1.169 86 A CA 2.253 54.256 52.037 -0.056 0.000 0.638 86 A CB -0.582 18.389 19.000 -0.049 0.000 0.812 86 A HN 1.666 nan 8.150 nan 0.000 0.446 87 S N -0.307 115.400 115.700 0.012 0.000 2.592 87 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 87 S C -0.054 174.589 174.600 0.070 0.000 1.326 87 S CA -0.339 57.895 58.200 0.056 0.000 1.024 87 S CB 1.179 64.443 63.200 0.107 0.000 0.921 87 S HN 0.538 nan 8.310 nan 0.000 0.527 88 K N 0.747 121.180 120.400 0.055 0.000 2.509 88 K HA 0.780 5.100 4.320 -0.000 0.000 0.266 88 K C -1.785 174.836 176.600 0.035 0.000 0.987 88 K CA -0.760 55.555 56.287 0.047 0.000 0.868 88 K CB 1.687 34.203 32.500 0.026 0.000 1.421 88 K HN 0.651 nan 8.250 nan 0.000 0.444 89 I N 2.016 122.601 120.570 0.025 0.000 2.753 89 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 89 I C -1.743 174.371 176.117 -0.005 0.000 1.425 89 I CA -0.850 60.455 61.300 0.008 0.000 1.039 89 I CB 2.028 40.031 38.000 0.005 0.000 1.349 89 I HN 0.391 nan 8.210 nan 0.000 0.430 90 V N 6.347 126.255 119.914 -0.011 0.000 2.581 90 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 90 V C -0.916 175.161 176.094 -0.028 0.000 1.041 90 V CA -0.740 61.548 62.300 -0.019 0.000 0.907 90 V CB 1.695 33.510 31.823 -0.013 0.000 0.994 90 V HN 0.455 nan 8.190 nan 0.000 0.442 91 L N 3.991 125.189 121.223 -0.041 0.000 2.446 91 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 91 L C -0.365 176.474 176.870 -0.051 0.000 0.975 91 L CA -0.325 54.485 54.840 -0.049 0.000 0.848 91 L CB 1.641 43.659 42.059 -0.068 0.000 1.225 91 L HN 0.670 nan 8.230 nan 0.000 0.410 92 K N 5.420 125.801 120.400 -0.032 0.000 2.413 92 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 92 K C -2.563 174.029 176.600 -0.013 0.000 0.946 92 K CA -1.687 54.587 56.287 -0.021 0.000 0.823 92 K CB 2.218 34.711 32.500 -0.011 0.000 1.109 92 K HN 0.237 nan 8.250 nan 0.000 0.427 93 P HA 0.049 nan 4.420 nan 0.000 0.271 93 P C -1.090 176.213 177.300 0.006 0.000 1.226 93 P CA -0.145 62.958 63.100 0.004 0.000 0.765 93 P CB 1.180 32.891 31.700 0.018 0.000 0.835 94 A N 3.821 126.643 122.820 0.004 0.000 2.325 94 A HA 0.676 4.996 4.320 -0.000 0.000 0.333 94 A C 0.288 177.875 177.584 0.006 0.000 1.155 94 A CA -0.745 51.294 52.037 0.004 0.000 0.814 94 A CB 0.856 19.857 19.000 0.002 0.000 1.206 94 A HN 0.613 nan 8.150 nan 0.000 0.482 95 A N 2.468 125.291 122.820 0.006 0.000 2.555 95 A HA 0.476 4.796 4.320 -0.000 0.000 0.233 95 A C -2.222 175.365 177.584 0.005 0.000 1.060 95 A CA -0.550 51.491 52.037 0.006 0.000 0.759 95 A CB -0.888 18.115 19.000 0.005 0.000 0.995 95 A HN 0.605 nan 8.150 nan 0.000 0.506 96 P HA 0.165 nan 4.420 nan 0.000 0.267 96 P C 0.905 178.207 177.300 0.004 0.000 1.195 96 P CA 1.956 65.059 63.100 0.005 0.000 0.773 96 P CB 0.290 31.993 31.700 0.005 0.000 0.837 97 G N 1.023 109.825 108.800 0.003 0.000 2.295 97 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.287 97 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.287 97 G C 0.731 175.633 174.900 0.002 0.000 1.055 97 G CA 0.625 45.727 45.100 0.003 0.000 0.922 97 G HN 0.515 nan 8.290 nan 0.000 0.503 98 T N -0.929 113.626 114.554 0.002 0.000 3.044 98 T HA 0.558 4.908 4.350 -0.000 0.000 0.237 98 T C 1.342 176.042 174.700 0.001 0.000 1.001 98 T CA 1.583 63.684 62.100 0.002 0.000 1.160 98 T CB 0.426 69.295 68.868 0.002 0.000 0.889 98 T HN 2.085 nan 8.240 nan 0.000 0.442 99 G N 0.248 109.049 108.800 0.001 0.000 2.357 99 G HA2 0.124 4.084 3.960 -0.000 0.000 0.643 99 G HA3 0.124 4.084 3.960 -0.000 0.000 0.643 99 G C -1.367 173.533 174.900 -0.001 0.000 1.358 99 G CA -0.818 44.282 45.100 -0.000 0.000 0.986 99 G HN 0.223 nan 8.290 nan 0.000 0.620 100 V N 2.295 122.207 119.914 -0.002 0.000 2.217 100 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 100 V C 0.914 177.005 176.094 -0.005 0.000 1.107 100 V CA -0.693 61.604 62.300 -0.004 0.000 0.913 100 V CB 0.682 32.502 31.823 -0.005 0.000 1.153 100 V HN 0.835 nan 8.190 nan 0.000 0.469 101 I N 1.896 122.463 120.570 -0.005 0.000 2.293 101 I HA 0.802 4.972 4.170 -0.000 0.000 0.299 101 I C 0.158 176.271 176.117 -0.006 0.000 1.153 101 I CA 0.306 61.603 61.300 -0.005 0.000 1.302 101 I CB -0.253 37.744 38.000 -0.004 0.000 1.460 101 I HN 0.462 nan 8.210 nan 0.000 0.552 102 A N 3.964 126.780 122.820 -0.007 0.000 2.599 102 A HA 0.823 5.143 4.320 -0.000 0.000 0.290 102 A C -0.065 177.516 177.584 -0.006 0.000 1.101 102 A CA -0.282 51.750 52.037 -0.008 0.000 0.674 102 A CB 0.872 19.865 19.000 -0.012 0.000 1.277 102 A HN 0.776 nan 8.150 nan 0.000 0.419 103 G N -0.637 108.160 108.800 -0.006 0.000 2.539 103 G HA2 0.578 4.538 3.960 -0.000 0.000 0.258 103 G HA3 0.578 4.538 3.960 -0.000 0.000 0.258 103 G C 1.224 176.121 174.900 -0.006 0.000 1.202 103 G CA 0.487 45.584 45.100 -0.004 0.000 0.851 103 G HN 2.049 nan 8.290 nan 0.000 0.556 104 A N 0.950 123.768 122.820 -0.003 0.000 1.913 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.236 104 A C 2.541 180.120 177.584 -0.008 0.000 1.760 104 A CA 2.926 54.961 52.037 -0.003 0.000 0.740 104 A CB -1.115 17.885 19.000 0.000 0.000 0.847 104 A HN 0.810 nan 8.150 nan 0.000 0.508 105 V N 1.218 121.126 119.914 -0.010 0.000 2.216 105 V HA -0.169 3.951 4.120 -0.000 0.000 0.242 105 V C 0.162 176.241 176.094 -0.026 0.000 1.042 105 V CA 2.333 64.622 62.300 -0.018 0.000 0.991 105 V CB -1.894 29.918 31.823 -0.018 0.000 0.633 105 V HN 0.531 nan 8.190 nan 0.000 0.449 106 P HA -0.251 nan 4.420 nan 0.000 0.218 106 P C 1.522 178.805 177.300 -0.028 0.000 1.146 106 P CA 1.962 65.044 63.100 -0.031 0.000 0.820 106 P CB -0.050 31.636 31.700 -0.025 0.000 0.778 107 R N 0.593 121.081 120.500 -0.020 0.000 2.089 107 R HA -0.039 4.301 4.340 -0.000 0.000 0.222 107 R C 2.468 178.757 176.300 -0.018 0.000 1.151 107 R CA 1.745 57.835 56.100 -0.016 0.000 0.908 107 R CB -1.354 28.940 30.300 -0.010 0.000 0.813 107 R HN -0.023 nan 8.270 nan 0.000 0.440 108 A N 1.018 123.829 122.820 -0.016 0.000 1.969 108 A HA -0.270 4.050 4.320 -0.000 0.000 0.223 108 A C 2.288 179.857 177.584 -0.026 0.000 1.218 108 A CA 2.303 54.331 52.037 -0.015 0.000 0.667 108 A CB -0.924 18.068 19.000 -0.013 0.000 0.826 108 A HN 0.554 nan 8.150 nan 0.000 0.472 109 I N -1.046 119.501 120.570 -0.038 0.000 2.235 109 I HA -0.163 4.007 4.170 -0.000 0.000 0.241 109 I C 2.303 178.392 176.117 -0.047 0.000 1.085 109 I CA 0.955 62.223 61.300 -0.054 0.000 1.378 109 I CB -0.244 37.713 38.000 -0.073 0.000 1.076 109 I HN 0.292 nan 8.210 nan 0.000 0.415 110 L N 0.346 121.546 121.223 -0.038 0.000 2.201 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 110 L C 2.376 179.234 176.870 -0.020 0.000 1.105 110 L CA 1.137 55.959 54.840 -0.031 0.000 0.775 110 L CB -0.555 41.487 42.059 -0.028 0.000 0.913 110 L HN 0.313 nan 8.230 nan 0.000 0.440 111 E N 0.505 120.696 120.200 -0.015 0.000 2.023 111 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 111 E C 2.212 178.811 176.600 -0.002 0.000 1.003 111 E CA 1.209 57.605 56.400 -0.006 0.000 0.809 111 E CB -0.137 29.561 29.700 -0.003 0.000 0.755 111 E HN 0.468 nan 8.360 nan 0.000 0.449 112 L N 0.391 121.611 121.223 -0.006 0.000 2.362 112 L HA -0.042 4.298 4.340 -0.000 0.000 0.219 112 L C 2.528 179.394 176.870 -0.007 0.000 1.134 112 L CA 0.538 55.379 54.840 0.002 0.000 0.807 112 L CB -0.729 41.325 42.059 -0.008 0.000 0.927 112 L HN 0.107 nan 8.230 nan 0.000 0.447 113 A N 0.514 123.321 122.820 -0.021 0.000 1.940 113 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 113 A C 2.088 179.668 177.584 -0.006 0.000 1.176 113 A CA 1.999 54.021 52.037 -0.025 0.000 0.631 113 A CB -0.534 18.448 19.000 -0.031 0.000 0.814 113 A HN 0.576 nan 8.150 nan 0.000 0.446 114 G N -2.704 106.096 108.800 0.001 0.000 2.284 114 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.201 114 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.201 114 G C 0.315 175.218 174.900 0.005 0.000 0.998 114 G CA 0.098 45.204 45.100 0.009 0.000 0.651 114 G HN 1.393 nan 8.290 nan 0.000 0.489 115 V N 0.196 120.109 119.914 -0.001 0.000 2.740 115 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 115 V C 1.148 177.241 176.094 -0.000 0.000 1.054 115 V CA 1.095 63.395 62.300 -0.001 0.000 1.106 115 V CB 1.142 32.961 31.823 -0.006 0.000 0.957 115 V HN 0.224 nan 8.190 nan 0.000 0.486 116 T N 1.045 115.599 114.554 0.001 0.000 2.959 116 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 116 T C -0.045 174.656 174.700 0.001 0.000 1.003 116 T CA 0.237 62.338 62.100 0.002 0.000 0.950 116 T CB 0.125 68.995 68.868 0.004 0.000 1.090 116 T HN 0.852 nan 8.240 nan 0.000 0.503 117 D N 1.084 121.484 120.400 0.001 0.000 2.686 117 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 117 D C -1.351 174.948 176.300 -0.002 0.000 1.260 117 D CA -0.314 53.687 54.000 0.000 0.000 0.910 117 D CB 2.583 43.384 40.800 0.002 0.000 1.323 117 D HN 0.111 nan 8.370 nan 0.000 0.561 118 I N 1.316 121.883 120.570 -0.004 0.000 2.753 118 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 118 I C -2.106 174.005 176.117 -0.009 0.000 1.425 118 I CA -0.366 60.929 61.300 -0.008 0.000 1.039 118 I CB 1.909 39.901 38.000 -0.013 0.000 1.349 118 I HN 0.297 nan 8.210 nan 0.000 0.430 119 L N 6.713 127.930 121.223 -0.010 0.000 2.295 119 L HA 0.780 5.120 4.340 -0.000 0.000 0.285 119 L C 0.173 177.036 176.870 -0.013 0.000 1.035 119 L CA -0.229 54.606 54.840 -0.009 0.000 0.806 119 L CB 1.643 43.698 42.059 -0.006 0.000 1.214 119 L HN 0.835 nan 8.230 nan 0.000 0.426 120 T N -0.094 114.453 114.554 -0.012 0.000 2.669 120 T HA 0.814 5.164 4.350 -0.000 0.000 0.283 120 T C -0.983 173.711 174.700 -0.009 0.000 1.019 120 T CA -0.853 61.239 62.100 -0.013 0.000 1.039 120 T CB 2.428 71.287 68.868 -0.016 0.000 1.374 120 T HN 0.353 nan 8.240 nan 0.000 0.523 121 K N 0.225 120.619 120.400 -0.009 0.000 2.663 121 K HA 0.241 4.561 4.320 -0.000 0.000 0.267 121 K C -1.887 174.712 176.600 -0.003 0.000 1.004 121 K CA -0.146 56.138 56.287 -0.005 0.000 0.947 121 K CB 1.194 33.692 32.500 -0.004 0.000 1.372 121 K HN 0.794 nan 8.250 nan 0.000 0.411 122 E N 4.498 124.698 120.200 -0.000 0.000 2.229 122 E HA 0.392 4.742 4.350 -0.000 0.000 0.283 122 E C -0.288 176.315 176.600 0.006 0.000 1.030 122 E CA -0.635 55.767 56.400 0.004 0.000 0.836 122 E CB 1.104 30.807 29.700 0.005 0.000 1.068 122 E HN 0.355 nan 8.360 nan 0.000 0.401 123 L N 1.613 122.841 121.223 0.010 0.000 2.341 123 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 123 L C 0.799 177.676 176.870 0.011 0.000 1.009 123 L CA -0.619 54.225 54.840 0.008 0.000 0.819 123 L CB 1.766 43.829 42.059 0.007 0.000 1.323 123 L HN 0.879 nan 8.230 nan 0.000 0.425 124 G N 1.253 110.056 108.800 0.006 0.000 2.539 124 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 124 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 124 G C -0.032 174.871 174.900 0.004 0.000 1.233 124 G CA 0.039 45.141 45.100 0.004 0.000 0.936 124 G HN 0.748 nan 8.290 nan 0.000 0.571 125 S N -0.108 115.594 115.700 0.003 0.000 2.546 125 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 125 S C 1.500 176.107 174.600 0.011 0.000 1.290 125 S CA 0.728 58.929 58.200 0.003 0.000 1.069 125 S CB 0.348 63.546 63.200 -0.003 0.000 0.846 125 S HN 0.619 nan 8.310 nan 0.000 0.495 126 R N 2.967 123.472 120.500 0.007 0.000 2.356 126 R HA 0.108 4.448 4.340 -0.000 0.000 0.234 126 R C 0.711 177.015 176.300 0.008 0.000 0.929 126 R CA -0.219 55.886 56.100 0.009 0.000 1.084 126 R CB -0.129 30.174 30.300 0.005 0.000 1.105 126 R HN 0.695 nan 8.270 nan 0.000 0.515 127 N N 2.008 120.712 118.700 0.007 0.000 2.292 127 N HA -0.069 4.671 4.740 -0.000 0.000 0.258 127 N C -1.963 173.548 175.510 0.002 0.000 1.261 127 N CA -0.750 52.300 53.050 0.001 0.000 0.845 127 N CB 1.148 39.633 38.487 -0.005 0.000 1.064 127 N HN -0.142 nan 8.380 nan 0.000 0.471 128 P HA -0.148 nan 4.420 nan 0.000 0.202 128 P C 1.642 178.931 177.300 -0.018 0.000 1.149 128 P CA 1.287 64.375 63.100 -0.019 0.000 0.931 128 P CB 0.101 31.781 31.700 -0.033 0.000 0.762 129 I N -0.798 119.730 120.570 -0.070 0.000 2.203 129 I HA -0.422 3.748 4.170 -0.000 0.000 0.237 129 I C 2.155 178.333 176.117 0.102 0.000 0.993 129 I CA 2.010 63.268 61.300 -0.071 0.000 1.277 129 I CB -1.076 36.788 38.000 -0.227 0.000 0.984 129 I HN 0.068 nan 8.210 nan 0.000 0.402 130 N N 0.473 119.217 118.700 0.073 0.000 2.166 130 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 130 N C 1.811 177.443 175.510 0.203 0.000 1.019 130 N CA 1.356 54.525 53.050 0.198 0.000 0.856 130 N CB -0.152 38.421 38.487 0.144 0.000 0.993 130 N HN 0.319 nan 8.380 nan 0.000 0.426 131 I N 1.452 122.082 120.570 0.101 0.000 2.315 131 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 131 I C 2.321 178.451 176.117 0.021 0.000 1.117 131 I CA 0.413 61.750 61.300 0.061 0.000 1.404 131 I CB -1.462 36.555 38.000 0.028 0.000 1.071 131 I HN -0.021 nan 8.210 nan 0.000 0.419 132 A N 0.980 123.814 122.820 0.023 0.000 1.836 132 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 132 A C 2.161 179.688 177.584 -0.095 0.000 1.214 132 A CA 1.790 53.802 52.037 -0.041 0.000 0.636 132 A CB -1.573 17.404 19.000 -0.039 0.000 0.847 132 A HN 0.358 nan 8.150 nan 0.000 0.451 133 Y N 0.223 120.384 120.300 -0.233 0.000 2.332 133 Y HA -0.214 4.336 4.550 -0.000 0.000 0.283 133 Y C 2.816 178.350 175.900 -0.610 0.000 1.186 133 Y CA 0.946 58.781 58.100 -0.443 0.000 1.266 133 Y CB -0.833 37.268 38.460 -0.599 0.000 0.973 133 Y HN 0.368 nan 8.280 nan 0.000 0.548 134 A N -0.570 122.103 122.820 -0.244 0.000 1.873 134 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 134 A C 2.350 179.857 177.584 -0.129 0.000 1.186 134 A CA 2.125 54.064 52.037 -0.164 0.000 0.616 134 A CB -1.195 17.829 19.000 0.041 0.000 0.823 134 A HN 0.398 nan 8.150 nan 0.000 0.442 135 T N 0.524 115.015 114.554 -0.105 0.000 2.652 135 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 135 T C 2.005 176.632 174.700 -0.121 0.000 1.039 135 T CA 1.804 63.847 62.100 -0.095 0.000 1.153 135 T CB -0.341 68.475 68.868 -0.087 0.000 0.863 135 T HN 0.294 nan 8.240 nan 0.000 0.428 136 M N 1.364 120.863 119.600 -0.167 0.000 2.399 136 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 136 M C 2.297 178.515 176.300 -0.137 0.000 1.067 136 M CA 1.595 56.793 55.300 -0.171 0.000 1.084 136 M CB -1.484 30.975 32.600 -0.236 0.000 1.252 136 M HN 0.138 nan 8.290 nan 0.000 0.454 137 E N 0.117 120.220 120.200 -0.161 0.000 2.253 137 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 137 E C 1.934 178.493 176.600 -0.067 0.000 1.014 137 E CA 1.443 57.779 56.400 -0.105 0.000 0.823 137 E CB -0.263 29.369 29.700 -0.114 0.000 0.736 137 E HN 0.531 nan 8.360 nan 0.000 0.478 138 A N 0.897 123.671 122.820 -0.077 0.000 1.835 138 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 138 A C 2.402 179.946 177.584 -0.065 0.000 1.199 138 A CA 1.343 53.342 52.037 -0.064 0.000 0.615 138 A CB -0.880 18.080 19.000 -0.067 0.000 0.838 138 A HN 0.216 nan 8.150 nan 0.000 0.444 139 L N -1.065 120.117 121.223 -0.069 0.000 1.971 139 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 139 L C 2.691 179.539 176.870 -0.037 0.000 1.072 139 L CA 1.995 56.802 54.840 -0.055 0.000 0.758 139 L CB -0.636 41.386 42.059 -0.061 0.000 0.889 139 L HN 0.422 nan 8.230 nan 0.000 0.433 140 R N 0.148 120.621 120.500 -0.045 0.000 2.438 140 R HA -0.190 4.150 4.340 -0.000 0.000 0.227 140 R C 1.422 177.717 176.300 -0.008 0.000 1.153 140 R CA 1.079 57.161 56.100 -0.030 0.000 1.059 140 R CB 0.004 30.279 30.300 -0.042 0.000 0.831 140 R HN 0.540 nan 8.270 nan 0.000 0.487 141 Q N -0.439 119.358 119.800 -0.004 0.000 2.159 141 Q HA 0.200 4.540 4.340 -0.000 0.000 0.217 141 Q C -0.498 175.538 176.000 0.060 0.000 0.818 141 Q CA -0.340 55.475 55.803 0.020 0.000 1.008 141 Q CB 0.822 29.566 28.738 0.010 0.000 1.148 141 Q HN 0.242 nan 8.270 nan 0.000 0.491 142 L N 1.224 122.488 121.223 0.068 0.000 2.453 142 L HA 0.332 4.672 4.340 -0.000 0.000 0.261 142 L C 0.274 177.287 176.870 0.239 0.000 1.179 142 L CA -0.178 54.785 54.840 0.206 0.000 0.813 142 L CB 0.438 42.569 42.059 0.119 0.000 1.110 142 L HN -0.009 nan 8.230 nan 0.000 0.466 143 R N -0.106 120.598 120.500 0.339 0.000 2.808 143 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 143 R C -0.823 175.411 176.300 -0.111 0.000 0.995 143 R CA -0.761 55.337 56.100 -0.005 0.000 0.917 143 R CB 1.882 32.112 30.300 -0.117 0.000 1.217 143 R HN 0.719 nan 8.270 nan 0.000 0.471 144 T N -3.137 111.368 114.554 -0.081 0.000 2.908 144 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 144 T C 0.918 175.570 174.700 -0.080 0.000 1.034 144 T CA -0.911 61.148 62.100 -0.068 0.000 1.010 144 T CB 2.371 71.224 68.868 -0.025 0.000 1.068 144 T HN 0.602 nan 8.240 nan 0.000 0.481 145 K N 0.715 121.073 120.400 -0.069 0.000 2.218 145 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 145 K C 1.992 178.567 176.600 -0.041 0.000 1.046 145 K CA 1.463 57.715 56.287 -0.058 0.000 0.933 145 K CB -0.668 31.808 32.500 -0.041 0.000 0.728 145 K HN 0.722 nan 8.250 nan 0.000 0.454 146 A N 2.345 125.145 122.820 -0.032 0.000 1.824 146 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 146 A C 1.458 179.029 177.584 -0.022 0.000 1.244 146 A CA 1.737 53.761 52.037 -0.022 0.000 0.604 146 A CB -0.931 18.060 19.000 -0.015 0.000 0.900 146 A HN 0.611 nan 8.150 nan 0.000 0.455 147 D N -0.123 120.264 120.400 -0.021 0.000 2.411 147 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 147 D C 1.259 177.545 176.300 -0.024 0.000 0.988 147 D CA 0.962 54.951 54.000 -0.017 0.000 0.938 147 D CB -0.524 40.269 40.800 -0.011 0.000 0.883 147 D HN 0.172 nan 8.370 nan 0.000 0.525 148 V N 1.015 120.907 119.914 -0.036 0.000 2.326 148 V HA -0.142 3.978 4.120 -0.000 0.000 0.238 148 V C 2.426 178.503 176.094 -0.028 0.000 1.038 148 V CA 1.642 63.917 62.300 -0.043 0.000 1.032 148 V CB -0.341 31.443 31.823 -0.066 0.000 0.675 148 V HN 0.322 nan 8.190 nan 0.000 0.467 149 E N 0.790 120.974 120.200 -0.026 0.000 2.358 149 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 149 E C 2.149 178.741 176.600 -0.013 0.000 1.010 149 E CA 0.635 57.024 56.400 -0.018 0.000 0.856 149 E CB -0.388 29.302 29.700 -0.017 0.000 0.795 149 E HN 0.483 nan 8.360 nan 0.000 0.504 150 R N 1.427 121.919 120.500 -0.014 0.000 2.200 150 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 150 R C 1.845 178.141 176.300 -0.007 0.000 1.127 150 R CA 1.008 57.102 56.100 -0.009 0.000 0.989 150 R CB -0.111 30.184 30.300 -0.009 0.000 0.869 150 R HN 0.303 nan 8.270 nan 0.000 0.459 151 L N -0.509 120.709 121.223 -0.008 0.000 2.298 151 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 151 L C 1.345 178.212 176.870 -0.005 0.000 1.084 151 L CA 0.451 55.288 54.840 -0.005 0.000 0.816 151 L CB -0.046 42.010 42.059 -0.006 0.000 0.967 151 L HN 0.006 nan 8.230 nan 0.000 0.460 152 R N 0.333 120.828 120.500 -0.007 0.000 3.081 152 R HA 0.087 4.427 4.340 -0.000 0.000 0.280 152 R C 1.113 177.410 176.300 -0.005 0.000 1.372 152 R CA -0.333 55.764 56.100 -0.006 0.000 1.242 152 R CB 0.111 30.407 30.300 -0.008 0.000 1.316 152 R HN 0.124 nan 8.270 nan 0.000 0.585 153 K N 0.901 121.299 120.400 -0.004 0.000 1.964 153 K HA -0.062 4.258 4.320 -0.000 0.000 0.218 153 K C 1.180 177.778 176.600 -0.003 0.000 1.043 153 K CA 1.585 57.869 56.287 -0.004 0.000 0.966 153 K CB -0.633 31.866 32.500 -0.003 0.000 0.739 153 K HN 0.507 nan 8.250 nan 0.000 0.443 154 G N 1.497 110.296 108.800 -0.002 0.000 2.385 154 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.294 154 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.294 154 G C -0.016 174.884 174.900 -0.001 0.000 1.070 154 G CA 1.338 46.437 45.100 -0.001 0.000 1.172 154 G HN 0.719 nan 8.290 nan 0.000 0.516 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440