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 1nqu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 4.486 124.290 119.800 0.006 0.000 2.296 2 Q HA 0.544 4.884 4.340 -0.000 0.000 0.262 2 Q C -1.064 174.940 176.000 0.008 0.000 0.981 2 Q CA 0.267 56.058 55.803 -0.019 0.000 0.905 2 Q CB 1.194 29.953 28.738 0.035 0.000 1.186 2 Q HN 0.560 nan 8.270 nan 0.000 0.399 3 I N 2.988 123.514 120.570 -0.074 0.000 2.436 3 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 3 I C -1.168 174.899 176.117 -0.083 0.000 1.010 3 I CA -0.877 60.418 61.300 -0.007 0.000 1.098 3 I CB 1.098 39.093 38.000 -0.009 0.000 1.266 3 I HN 0.522 nan 8.210 nan 0.000 0.434 4 Y N 4.697 124.997 120.300 0.000 0.000 2.364 4 Y HA 0.515 5.065 4.550 -0.000 0.000 0.340 4 Y C 0.059 175.969 175.900 0.017 0.000 0.975 4 Y CA -0.617 57.484 58.100 0.002 0.000 1.089 4 Y CB 1.764 40.217 38.460 -0.011 0.000 1.192 4 Y HN 0.551 nan 8.280 nan 0.000 0.454 5 E N 0.729 121.029 120.200 0.166 0.000 2.430 5 E HA 0.743 5.093 4.350 -0.000 0.000 0.279 5 E C -1.239 175.428 176.600 0.111 0.000 1.003 5 E CA -1.481 54.992 56.400 0.123 0.000 0.801 5 E CB 1.866 31.614 29.700 0.080 0.000 1.313 5 E HN 0.712 nan 8.360 nan 0.000 0.459 6 G N 1.305 110.163 108.800 0.098 0.000 2.372 6 G HA2 0.421 4.381 3.960 -0.000 0.000 0.323 6 G HA3 0.421 4.381 3.960 -0.000 0.000 0.323 6 G C -0.597 174.340 174.900 0.061 0.000 1.152 6 G CA -0.712 44.440 45.100 0.086 0.000 0.906 6 G HN 0.337 nan 8.290 nan 0.000 0.460 7 K N 1.035 121.470 120.400 0.057 0.000 2.136 7 K HA 0.303 4.623 4.320 -0.000 0.000 0.237 7 K C 0.639 177.266 176.600 0.044 0.000 1.048 7 K CA -0.444 55.874 56.287 0.051 0.000 0.880 7 K CB 1.033 33.564 32.500 0.052 0.000 1.105 7 K HN 0.286 nan 8.250 nan 0.000 0.507 8 L N 0.874 122.129 121.223 0.054 0.000 2.857 8 L HA 0.088 4.428 4.340 -0.000 0.000 0.249 8 L C 0.223 177.159 176.870 0.110 0.000 1.172 8 L CA -0.261 54.599 54.840 0.034 0.000 0.980 8 L CB 0.356 42.444 42.059 0.048 0.000 1.299 8 L HN 0.701 nan 8.230 nan 0.000 0.535 9 T N -2.067 112.552 114.554 0.108 0.000 2.856 9 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 9 T C 0.701 175.465 174.700 0.107 0.000 0.980 9 T CA -0.265 61.908 62.100 0.121 0.000 1.091 9 T CB 2.464 71.383 68.868 0.084 0.000 0.936 9 T HN 0.137 nan 8.240 nan 0.000 0.503 10 A N 1.670 124.568 122.820 0.129 0.000 2.535 10 A HA 0.314 4.634 4.320 -0.000 0.000 0.273 10 A C 0.639 178.299 177.584 0.125 0.000 1.267 10 A CA -0.520 51.610 52.037 0.155 0.000 0.940 10 A CB -0.387 18.733 19.000 0.201 0.000 1.101 10 A HN 0.924 nan 8.150 nan 0.000 0.521 11 E N 0.110 120.361 120.200 0.084 0.000 2.558 11 E HA 0.256 4.606 4.350 -0.000 0.000 0.255 11 E C 1.338 177.960 176.600 0.037 0.000 0.968 11 E CA 0.955 57.389 56.400 0.057 0.000 0.939 11 E CB 0.041 29.767 29.700 0.043 0.000 0.921 11 E HN 0.792 nan 8.360 nan 0.000 0.477 12 G N 3.779 112.594 108.800 0.025 0.000 2.205 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 12 G C 0.269 175.139 174.900 -0.050 0.000 0.980 12 G CA 0.341 45.438 45.100 -0.006 0.000 0.632 12 G HN 0.482 nan 8.290 nan 0.000 0.533 13 L N 0.104 121.292 121.223 -0.059 0.000 2.395 13 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 13 L C 0.897 177.545 176.870 -0.371 0.000 1.133 13 L CA -0.521 54.171 54.840 -0.246 0.000 0.812 13 L CB 0.924 42.837 42.059 -0.244 0.000 1.125 13 L HN 0.147 nan 8.230 nan 0.000 0.452 14 R N 2.395 122.539 120.500 -0.593 0.000 2.513 14 R HA 0.575 4.915 4.340 -0.000 0.000 0.301 14 R C -1.524 174.382 176.300 -0.658 0.000 0.968 14 R CA -0.396 55.450 56.100 -0.422 0.000 0.872 14 R CB 1.630 31.802 30.300 -0.212 0.000 1.177 14 R HN 0.271 nan 8.270 nan 0.000 0.444 15 F N 0.228 120.158 119.950 -0.032 0.000 2.532 15 F HA 0.592 5.119 4.527 0.000 0.000 0.321 15 F C 0.935 176.715 175.800 -0.033 0.000 1.089 15 F CA -0.915 57.060 58.000 -0.041 0.000 0.926 15 F CB 2.291 41.260 39.000 -0.052 0.000 1.168 15 F HN 0.535 nan 8.300 nan 0.000 0.459 16 G N 2.708 111.593 108.800 0.141 0.000 2.379 16 G HA2 0.707 4.667 3.960 -0.000 0.000 0.327 16 G HA3 0.707 4.667 3.960 -0.000 0.000 0.327 16 G C -1.170 173.775 174.900 0.076 0.000 1.145 16 G CA -0.548 44.598 45.100 0.078 0.000 0.905 16 G HN 0.575 nan 8.290 nan 0.000 0.466 17 I N 1.719 122.319 120.570 0.049 0.000 2.436 17 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 17 I C -0.602 175.527 176.117 0.019 0.000 1.010 17 I CA -0.991 60.324 61.300 0.026 0.000 1.098 17 I CB 2.462 40.470 38.000 0.013 0.000 1.266 17 I HN 0.058 nan 8.210 nan 0.000 0.434 18 V N 5.447 125.368 119.914 0.013 0.000 2.384 18 V HA 0.727 4.847 4.120 -0.000 0.000 0.287 18 V C 0.024 176.126 176.094 0.012 0.000 1.020 18 V CA -0.441 61.866 62.300 0.013 0.000 0.850 18 V CB 1.425 33.253 31.823 0.008 0.000 0.987 18 V HN 0.818 nan 8.190 nan 0.000 0.436 19 A N 3.802 126.635 122.820 0.022 0.000 2.343 19 A HA 0.814 5.134 4.320 -0.000 0.000 0.308 19 A C 0.097 177.710 177.584 0.048 0.000 1.092 19 A CA -0.514 51.541 52.037 0.029 0.000 0.751 19 A CB 1.471 20.489 19.000 0.031 0.000 1.203 19 A HN 0.902 nan 8.150 nan 0.000 0.452 20 S N 1.944 117.681 115.700 0.062 0.000 2.617 20 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 20 S C 0.723 175.399 174.600 0.127 0.000 1.292 20 S CA -0.635 57.624 58.200 0.097 0.000 1.010 20 S CB 1.177 64.443 63.200 0.111 0.000 0.944 20 S HN 0.708 nan 8.310 nan 0.000 0.536 21 R N -0.769 119.821 120.500 0.149 0.000 2.223 21 R HA 0.239 4.579 4.340 -0.000 0.000 0.198 21 R C 0.013 176.439 176.300 0.210 0.000 0.984 21 R CA -0.106 56.084 56.100 0.149 0.000 1.018 21 R CB -0.055 30.294 30.300 0.083 0.000 0.945 21 R HN 0.640 nan 8.270 nan 0.000 0.479 22 F N 3.067 123.076 119.950 0.099 0.000 2.607 22 F HA -0.089 4.438 4.527 -0.000 0.000 0.374 22 F C 0.467 176.325 175.800 0.097 0.000 1.104 22 F CA 0.482 58.543 58.000 0.102 0.000 1.296 22 F CB 0.397 39.454 39.000 0.094 0.000 1.085 22 F HN 0.173 nan 8.300 nan 0.000 0.584 23 N N 2.895 121.675 118.700 0.133 0.000 2.754 23 N HA -0.323 4.417 4.740 -0.000 0.000 0.248 23 N C 0.787 176.325 175.510 0.047 0.000 1.093 23 N CA 1.292 54.409 53.050 0.113 0.000 0.699 23 N CB -1.741 36.886 38.487 0.235 0.000 1.016 23 N HN 0.918 nan 8.380 nan 0.000 0.552 24 H N -1.704 117.380 119.070 0.023 0.000 2.457 24 H HA 0.155 4.711 4.556 -0.000 0.000 0.297 24 H C 1.847 177.185 175.328 0.016 0.000 1.092 24 H CA 1.814 57.875 56.048 0.023 0.000 1.309 24 H CB -0.125 29.641 29.762 0.007 0.000 1.382 24 H HN 0.339 nan 8.280 nan 0.000 0.535 25 A N 1.003 123.373 122.820 -0.749 0.000 2.019 25 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 25 A C 2.293 179.778 177.584 -0.164 0.000 1.164 25 A CA 1.455 53.209 52.037 -0.472 0.000 0.644 25 A CB -0.546 18.207 19.000 -0.413 0.000 0.805 25 A HN 0.507 nan 8.150 nan 0.000 0.449 26 L N -1.479 119.682 121.223 -0.103 0.000 2.221 26 L HA -0.008 4.332 4.340 -0.000 0.000 0.202 26 L C 2.380 179.252 176.870 0.004 0.000 1.074 26 L CA 0.377 55.198 54.840 -0.031 0.000 0.795 26 L CB -0.494 41.558 42.059 -0.012 0.000 0.960 26 L HN 0.157 nan 8.230 nan 0.000 0.458 27 V N 0.273 120.204 119.914 0.029 0.000 2.332 27 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 27 V C 2.048 178.173 176.094 0.052 0.000 1.055 27 V CA 1.923 64.253 62.300 0.050 0.000 1.038 27 V CB -0.561 31.312 31.823 0.085 0.000 0.651 27 V HN 0.427 nan 8.190 nan 0.000 0.450 28 D N -0.191 120.248 120.400 0.066 0.000 2.182 28 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 28 D C 2.381 178.710 176.300 0.048 0.000 0.986 28 D CA 0.857 54.900 54.000 0.072 0.000 0.847 28 D CB -0.263 40.601 40.800 0.107 0.000 0.942 28 D HN 0.344 nan 8.370 nan 0.000 0.467 29 R N 0.383 120.903 120.500 0.033 0.000 2.092 29 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 29 R C 2.582 178.908 176.300 0.043 0.000 1.119 29 R CA 0.286 56.405 56.100 0.032 0.000 0.970 29 R CB -0.961 29.349 30.300 0.017 0.000 0.864 29 R HN 0.318 nan 8.270 nan 0.000 0.440 30 L N 0.469 121.714 121.223 0.037 0.000 2.046 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 30 L C 2.501 179.395 176.870 0.040 0.000 1.077 30 L CA 1.021 55.885 54.840 0.039 0.000 0.747 30 L CB -0.682 41.387 42.059 0.018 0.000 0.896 30 L HN -0.080 nan 8.230 nan 0.000 0.432 31 V N -0.051 119.884 119.914 0.035 0.000 2.343 31 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 31 V C 2.378 178.493 176.094 0.036 0.000 1.051 31 V CA 1.745 64.061 62.300 0.028 0.000 1.036 31 V CB -0.483 31.359 31.823 0.032 0.000 0.654 31 V HN 0.445 nan 8.190 nan 0.000 0.451 32 E N 0.364 120.594 120.200 0.050 0.000 2.085 32 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 32 E C 2.325 178.983 176.600 0.096 0.000 0.994 32 E CA 1.372 57.809 56.400 0.061 0.000 0.801 32 E CB -0.537 29.199 29.700 0.059 0.000 0.743 32 E HN 0.649 nan 8.360 nan 0.000 0.453 33 G N 0.964 109.840 108.800 0.127 0.000 2.418 33 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 33 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 33 G C 1.677 176.680 174.900 0.170 0.000 1.158 33 G CA 0.860 46.116 45.100 0.260 0.000 0.771 33 G HN 0.356 nan 8.290 nan 0.000 0.545 34 A N 0.752 123.591 122.820 0.032 0.000 1.877 34 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 34 A C 2.413 179.907 177.584 -0.150 0.000 1.186 34 A CA 1.332 53.303 52.037 -0.110 0.000 0.620 34 A CB -0.367 18.577 19.000 -0.093 0.000 0.822 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 I N -0.360 120.174 120.570 -0.060 0.000 2.252 35 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 35 I C 2.308 178.403 176.117 -0.036 0.000 1.102 35 I CA 1.838 63.108 61.300 -0.050 0.000 1.385 35 I CB -0.405 37.593 38.000 -0.003 0.000 1.064 35 I HN 0.405 nan 8.210 nan 0.000 0.414 36 D N 0.279 120.696 120.400 0.027 0.000 2.123 36 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 36 D C 2.317 178.642 176.300 0.042 0.000 0.992 36 D CA 1.344 55.398 54.000 0.089 0.000 0.833 36 D CB -0.182 40.744 40.800 0.209 0.000 0.954 36 D HN 0.394 nan 8.370 nan 0.000 0.455 37 C N -0.324 118.865 119.300 -0.186 0.000 2.413 37 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 37 C C 2.755 177.601 174.990 -0.240 0.000 1.236 37 C CA 0.617 59.302 59.018 -0.554 0.000 1.735 37 C CB -1.409 25.505 27.740 -1.376 0.000 2.031 37 C HN 0.435 nan 8.230 nan 0.000 0.474 38 I N 0.344 120.738 120.570 -0.292 0.000 2.142 38 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 38 I C 2.535 178.626 176.117 -0.043 0.000 1.078 38 I CA 1.727 62.881 61.300 -0.243 0.000 1.343 38 I CB -0.519 37.292 38.000 -0.314 0.000 1.046 38 I HN 0.190 nan 8.210 nan 0.000 0.405 39 V N 0.686 120.589 119.914 -0.019 0.000 2.343 39 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 39 V C 2.390 178.500 176.094 0.026 0.000 1.051 39 V CA 1.801 64.113 62.300 0.020 0.000 1.036 39 V CB -0.709 31.127 31.823 0.022 0.000 0.654 39 V HN 0.363 nan 8.190 nan 0.000 0.451 40 R N -1.050 119.464 120.500 0.023 0.000 2.276 40 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 40 R C 1.639 177.869 176.300 -0.116 0.000 1.017 40 R CA 0.549 56.638 56.100 -0.019 0.000 1.010 40 R CB -0.175 30.129 30.300 0.008 0.000 0.900 40 R HN 0.620 nan 8.270 nan 0.000 0.469 41 H N -1.034 118.015 119.070 -0.035 0.000 2.526 41 H HA 0.152 4.708 4.556 -0.000 0.000 0.274 41 H C 1.132 176.460 175.328 -0.001 0.000 0.999 41 H CA 0.742 56.772 56.048 -0.031 0.000 1.157 41 H CB 0.838 30.545 29.762 -0.092 0.000 1.407 41 H HN 0.419 nan 8.280 nan 0.000 0.568 42 G N -0.418 108.431 108.800 0.081 0.000 2.179 42 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 42 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 42 G C 0.751 175.700 174.900 0.083 0.000 0.990 42 G CA -0.145 44.996 45.100 0.068 0.000 0.646 42 G HN 0.699 nan 8.290 nan 0.000 0.517 43 G N -0.167 108.697 108.800 0.106 0.000 2.467 43 G HA2 0.534 4.494 3.960 -0.000 0.000 0.257 43 G HA3 0.534 4.494 3.960 -0.000 0.000 0.257 43 G C 0.184 175.139 174.900 0.093 0.000 1.227 43 G CA -0.498 44.685 45.100 0.138 0.000 0.835 43 G HN 0.447 nan 8.290 nan 0.000 0.556 44 R N 0.621 121.173 120.500 0.086 0.000 2.357 44 R HA 0.149 4.489 4.340 -0.000 0.000 0.296 44 R C 1.212 177.551 176.300 0.065 0.000 1.052 44 R CA -0.300 55.835 56.100 0.059 0.000 0.988 44 R CB 1.426 31.752 30.300 0.043 0.000 1.025 44 R HN 0.831 nan 8.270 nan 0.000 0.469 45 E N 1.688 121.916 120.200 0.048 0.000 2.153 45 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 45 E C 0.602 177.227 176.600 0.043 0.000 0.988 45 E CA 1.549 57.975 56.400 0.044 0.000 0.811 45 E CB -0.034 29.685 29.700 0.032 0.000 0.746 45 E HN 0.598 nan 8.360 nan 0.000 0.466 46 E N 0.544 120.766 120.200 0.036 0.000 2.333 46 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 46 E C 0.685 177.303 176.600 0.030 0.000 1.007 46 E CA 1.188 57.605 56.400 0.028 0.000 0.845 46 E CB -0.034 29.678 29.700 0.021 0.000 0.766 46 E HN 0.324 nan 8.360 nan 0.000 0.507 47 D N -0.246 120.179 120.400 0.042 0.000 2.342 47 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 47 D C -0.079 176.261 176.300 0.066 0.000 1.101 47 D CA 0.117 54.139 54.000 0.036 0.000 0.837 47 D CB 0.316 41.131 40.800 0.026 0.000 0.938 47 D HN 0.187 nan 8.370 nan 0.000 0.508 48 I N 0.525 121.144 120.570 0.082 0.000 2.392 48 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 48 I C 0.196 176.348 176.117 0.058 0.000 0.985 48 I CA -0.145 61.215 61.300 0.099 0.000 1.221 48 I CB 1.793 39.846 38.000 0.088 0.000 1.366 48 I HN -0.358 nan 8.210 nan 0.000 0.467 49 T N 7.082 121.670 114.554 0.056 0.000 2.786 49 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 49 T C -0.633 174.089 174.700 0.036 0.000 0.992 49 T CA -0.363 61.758 62.100 0.035 0.000 0.954 49 T CB 1.187 70.069 68.868 0.024 0.000 0.934 49 T HN 0.212 nan 8.240 nan 0.000 0.440 50 L N 5.564 126.804 121.223 0.028 0.000 2.296 50 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 50 L C -1.031 175.852 176.870 0.021 0.000 1.023 50 L CA -0.446 54.409 54.840 0.025 0.000 0.812 50 L CB 1.188 43.260 42.059 0.023 0.000 1.223 50 L HN 0.407 nan 8.230 nan 0.000 0.421 51 V N 5.975 125.901 119.914 0.020 0.000 2.448 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 51 V C -0.019 176.088 176.094 0.023 0.000 1.025 51 V CA -0.685 61.626 62.300 0.019 0.000 0.859 51 V CB 1.645 33.477 31.823 0.016 0.000 0.988 51 V HN 0.707 nan 8.190 nan 0.000 0.431 52 R N 3.156 123.670 120.500 0.024 0.000 2.428 52 R HA 0.808 5.148 4.340 -0.000 0.000 0.294 52 R C -0.704 175.618 176.300 0.037 0.000 1.000 52 R CA -0.538 55.580 56.100 0.031 0.000 0.960 52 R CB 2.033 32.349 30.300 0.026 0.000 1.076 52 R HN 0.645 nan 8.270 nan 0.000 0.475 53 V N -0.135 119.808 119.914 0.050 0.000 3.130 53 V HA 0.452 4.572 4.120 -0.000 0.000 0.310 53 V C -2.471 173.677 176.094 0.089 0.000 1.158 53 V CA -2.260 60.077 62.300 0.063 0.000 1.029 53 V CB 2.351 34.210 31.823 0.060 0.000 1.057 53 V HN 0.446 nan 8.190 nan 0.000 0.436 54 P HA 0.158 nan 4.420 nan 0.000 0.214 54 P C 0.620 178.040 177.300 0.199 0.000 1.163 54 P CA 2.076 65.261 63.100 0.140 0.000 0.883 54 P CB 0.011 31.797 31.700 0.143 0.000 0.788 55 G N -2.882 106.033 108.800 0.192 0.000 2.725 55 G HA2 0.330 4.290 3.960 -0.000 0.000 0.288 55 G HA3 0.330 4.290 3.960 -0.000 0.000 0.288 55 G C 0.582 175.562 174.900 0.133 0.000 1.399 55 G CA -0.132 45.083 45.100 0.192 0.000 0.859 55 G HN -0.200 nan 8.290 nan 0.000 0.479 56 S N -0.595 115.151 115.700 0.078 0.000 2.383 56 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 56 S C 1.619 176.263 174.600 0.072 0.000 1.030 56 S CA 1.449 59.675 58.200 0.043 0.000 1.002 56 S CB -0.307 62.885 63.200 -0.014 0.000 0.829 56 S HN 0.595 nan 8.310 nan 0.000 0.467 57 W N 2.280 123.546 121.300 -0.057 0.000 2.325 57 W HA -0.190 4.470 4.660 -0.000 0.000 0.299 57 W C 1.110 177.620 176.519 -0.015 0.000 1.215 57 W CA 1.633 58.952 57.345 -0.044 0.000 1.244 57 W CB -0.191 29.242 29.460 -0.044 0.000 1.140 57 W HN 0.326 nan 8.180 nan 0.000 0.523 58 E N 0.114 120.376 120.200 0.103 0.000 2.478 58 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 58 E C 1.929 178.512 176.600 -0.028 0.000 1.045 58 E CA 0.463 56.885 56.400 0.035 0.000 0.868 58 E CB -0.433 29.346 29.700 0.131 0.000 0.885 58 E HN 0.303 nan 8.360 nan 0.000 0.505 59 I N 1.223 121.772 120.570 -0.035 0.000 2.163 59 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 59 I C -0.799 175.280 176.117 -0.062 0.000 1.085 59 I CA 1.132 62.413 61.300 -0.032 0.000 1.347 59 I CB -1.116 36.873 38.000 -0.018 0.000 1.044 59 I HN 0.119 nan 8.210 nan 0.000 0.408 60 P HA -0.175 nan 4.420 nan 0.000 0.215 60 P C 2.019 179.261 177.300 -0.098 0.000 1.157 60 P CA 1.205 64.234 63.100 -0.118 0.000 0.868 60 P CB 0.009 31.596 31.700 -0.189 0.000 0.788 61 V N -0.310 119.537 119.914 -0.111 0.000 2.407 61 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 61 V C 2.130 178.201 176.094 -0.039 0.000 1.055 61 V CA 2.363 64.620 62.300 -0.071 0.000 1.049 61 V CB -1.345 30.441 31.823 -0.062 0.000 0.662 61 V HN 0.050 nan 8.190 nan 0.000 0.455 62 A N -0.416 122.387 122.820 -0.030 0.000 1.929 62 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 62 A C 2.400 179.975 177.584 -0.015 0.000 1.176 62 A CA 1.761 53.791 52.037 -0.013 0.000 0.628 62 A CB -0.854 18.145 19.000 -0.001 0.000 0.816 62 A HN 0.747 nan 8.150 nan 0.000 0.444 63 A N -0.331 122.476 122.820 -0.022 0.000 1.933 63 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 63 A C 2.358 179.928 177.584 -0.023 0.000 1.175 63 A CA 1.841 53.867 52.037 -0.019 0.000 0.628 63 A CB -1.301 17.687 19.000 -0.020 0.000 0.814 63 A HN 0.699 nan 8.150 nan 0.000 0.444 64 G N -0.427 108.355 108.800 -0.031 0.000 2.418 64 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 64 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 64 G C 1.390 176.277 174.900 -0.022 0.000 1.158 64 G CA 1.014 46.096 45.100 -0.030 0.000 0.771 64 G HN 0.477 nan 8.290 nan 0.000 0.545 65 E N 0.397 120.586 120.200 -0.017 0.000 2.072 65 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 65 E C 2.700 179.293 176.600 -0.011 0.000 0.985 65 E CA 0.325 56.718 56.400 -0.012 0.000 0.801 65 E CB -0.367 29.328 29.700 -0.007 0.000 0.750 65 E HN 0.413 nan 8.360 nan 0.000 0.452 66 L N 0.350 121.567 121.223 -0.010 0.000 2.056 66 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 66 L C 2.419 179.280 176.870 -0.015 0.000 1.078 66 L CA 1.042 55.877 54.840 -0.009 0.000 0.749 66 L CB -0.475 41.582 42.059 -0.003 0.000 0.901 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 A N -0.195 122.614 122.820 -0.019 0.000 2.067 67 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 67 A C 2.260 179.830 177.584 -0.022 0.000 1.158 67 A CA 1.103 53.126 52.037 -0.025 0.000 0.661 67 A CB -0.422 18.561 19.000 -0.028 0.000 0.801 67 A HN 0.329 nan 8.150 nan 0.000 0.452 68 R N -0.066 120.423 120.500 -0.018 0.000 2.276 68 R HA 0.033 4.373 4.340 -0.000 0.000 0.203 68 R C -0.072 176.220 176.300 -0.014 0.000 1.017 68 R CA 0.342 56.433 56.100 -0.014 0.000 1.010 68 R CB -0.014 30.278 30.300 -0.012 0.000 0.900 68 R HN 0.397 nan 8.270 nan 0.000 0.469 69 K N 1.380 121.770 120.400 -0.017 0.000 2.379 69 K HA -0.036 4.284 4.320 -0.000 0.000 0.284 69 K C 0.868 177.454 176.600 -0.022 0.000 1.044 69 K CA -0.098 56.178 56.287 -0.018 0.000 0.974 69 K CB 0.993 33.482 32.500 -0.019 0.000 0.962 69 K HN 0.001 nan 8.250 nan 0.000 0.474 70 E N 2.763 122.951 120.200 -0.019 0.000 2.268 70 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 70 E C 0.269 176.851 176.600 -0.030 0.000 0.995 70 E CA 1.304 57.692 56.400 -0.020 0.000 0.836 70 E CB 0.276 29.967 29.700 -0.014 0.000 0.763 70 E HN 0.640 nan 8.360 nan 0.000 0.491 71 D N -0.003 120.377 120.400 -0.034 0.000 2.358 71 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 71 D C 0.316 176.575 176.300 -0.068 0.000 1.123 71 D CA -0.203 53.770 54.000 -0.046 0.000 0.833 71 D CB -0.013 40.766 40.800 -0.036 0.000 0.946 71 D HN 0.020 nan 8.370 nan 0.000 0.505 72 I N 1.475 122.003 120.570 -0.070 0.000 2.389 72 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 72 I C 0.345 176.388 176.117 -0.122 0.000 0.999 72 I CA -0.488 60.754 61.300 -0.096 0.000 1.129 72 I CB 2.007 39.972 38.000 -0.057 0.000 1.288 72 I HN -0.193 nan 8.210 nan 0.000 0.444 73 D N 4.769 125.042 120.400 -0.211 0.000 2.271 73 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 73 D C 0.652 176.845 176.300 -0.177 0.000 0.967 73 D CA 0.728 54.605 54.000 -0.205 0.000 0.867 73 D CB 1.096 41.714 40.800 -0.303 0.000 0.960 73 D HN 0.604 nan 8.370 nan 0.000 0.509 74 A N -0.101 122.627 122.820 -0.154 0.000 2.605 74 A HA 0.529 4.849 4.320 -0.000 0.000 0.294 74 A C -1.410 176.200 177.584 0.043 0.000 1.062 74 A CA -0.583 51.425 52.037 -0.048 0.000 0.682 74 A CB 1.508 20.526 19.000 0.030 0.000 1.278 74 A HN -0.112 nan 8.150 nan 0.000 0.410 75 V N 1.580 121.509 119.914 0.024 0.000 2.555 75 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 75 V C -0.611 175.504 176.094 0.035 0.000 1.038 75 V CA -0.287 62.036 62.300 0.039 0.000 0.887 75 V CB 1.627 33.454 31.823 0.006 0.000 0.991 75 V HN 0.679 nan 8.190 nan 0.000 0.434 76 I N 3.698 124.288 120.570 0.034 0.000 2.362 76 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 76 I C 0.330 176.447 176.117 -0.000 0.000 0.994 76 I CA -0.429 60.872 61.300 0.002 0.000 1.158 76 I CB 1.744 39.722 38.000 -0.038 0.000 1.315 76 I HN 0.677 nan 8.210 nan 0.000 0.451 77 A N 8.207 131.029 122.820 0.004 0.000 2.274 77 A HA 0.814 5.134 4.320 -0.000 0.000 0.309 77 A C -0.477 177.075 177.584 -0.054 0.000 1.226 77 A CA -0.325 51.709 52.037 -0.005 0.000 0.853 77 A CB 0.302 19.324 19.000 0.036 0.000 1.146 77 A HN 0.692 nan 8.150 nan 0.000 0.518 78 I N 2.473 123.015 120.570 -0.046 0.000 2.447 78 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 78 I C 0.453 176.546 176.117 -0.041 0.000 1.023 78 I CA -0.249 61.016 61.300 -0.059 0.000 1.083 78 I CB 2.302 40.285 38.000 -0.028 0.000 1.245 78 I HN 0.804 nan 8.210 nan 0.000 0.434 79 G N 4.453 113.213 108.800 -0.066 0.000 2.608 79 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 79 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 79 G C -1.972 172.911 174.900 -0.028 0.000 1.425 79 G CA -0.433 44.654 45.100 -0.022 0.000 0.787 79 G HN 0.245 nan 8.290 nan 0.000 0.484 80 V N 0.747 120.680 119.914 0.030 0.000 2.488 80 V HA 0.468 4.588 4.120 -0.000 0.000 0.293 80 V C -0.427 175.717 176.094 0.084 0.000 1.027 80 V CA -0.431 61.899 62.300 0.049 0.000 0.862 80 V CB 1.245 33.112 31.823 0.074 0.000 1.008 80 V HN 0.606 nan 8.190 nan 0.000 0.428 81 L N 6.120 127.387 121.223 0.074 0.000 2.295 81 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 81 L C -0.640 176.435 176.870 0.341 0.000 1.035 81 L CA -0.226 54.700 54.840 0.142 0.000 0.806 81 L CB 1.639 43.676 42.059 -0.035 0.000 1.214 81 L HN 0.494 nan 8.230 nan 0.000 0.426 82 I N 3.332 124.100 120.570 0.330 0.000 2.466 82 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 82 I C -0.040 176.098 176.117 0.034 0.000 1.026 82 I CA -0.723 60.676 61.300 0.165 0.000 1.078 82 I CB 2.012 40.073 38.000 0.102 0.000 1.249 82 I HN 0.563 nan 8.210 nan 0.000 0.429 83 R N 3.621 123.821 120.500 -0.499 0.000 2.522 83 R HA 0.311 4.651 4.340 -0.000 0.000 0.284 83 R C 0.299 176.479 176.300 -0.201 0.000 1.032 83 R CA 0.273 55.966 56.100 -0.677 0.000 1.049 83 R CB 0.647 30.368 30.300 -0.964 0.000 0.956 83 R HN 0.905 nan 8.270 nan 0.000 0.422 84 G N 1.460 110.226 108.800 -0.057 0.000 2.736 84 G HA2 0.378 4.338 3.960 -0.000 0.000 0.229 84 G HA3 0.378 4.338 3.960 -0.000 0.000 0.229 84 G C 0.388 175.280 174.900 -0.012 0.000 1.380 84 G CA 0.141 45.243 45.100 0.004 0.000 1.040 84 G HN 0.693 nan 8.290 nan 0.000 0.568 85 A N -1.222 121.605 122.820 0.012 0.000 2.016 85 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 85 A C 1.674 179.272 177.584 0.022 0.000 1.162 85 A CA 1.949 53.990 52.037 0.007 0.000 0.662 85 A CB -0.818 18.187 19.000 0.009 0.000 0.812 85 A HN 1.026 nan 8.150 nan 0.000 0.450 86 T N -4.111 110.474 114.554 0.052 0.000 2.937 86 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 86 T C -2.177 172.598 174.700 0.124 0.000 1.012 86 T CA -1.559 60.591 62.100 0.084 0.000 0.997 86 T CB 1.339 70.262 68.868 0.092 0.000 1.136 86 T HN -0.003 nan 8.240 nan 0.000 0.551 87 P HA 0.040 nan 4.420 nan 0.000 0.247 87 P C 1.127 178.554 177.300 0.211 0.000 1.225 87 P CA 0.407 63.587 63.100 0.133 0.000 0.768 87 P CB -0.423 31.357 31.700 0.134 0.000 1.020 88 H N -0.523 118.655 119.070 0.179 0.000 2.321 88 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 88 H C 1.671 177.094 175.328 0.159 0.000 1.102 88 H CA 1.617 57.779 56.048 0.189 0.000 1.266 88 H CB -0.429 29.395 29.762 0.104 0.000 1.363 88 H HN 0.120 nan 8.280 nan 0.000 0.492 89 F N 1.919 121.885 119.950 0.027 0.000 2.087 89 F HA -0.285 4.242 4.527 0.000 0.000 0.299 89 F C 2.138 177.877 175.800 -0.103 0.000 1.100 89 F CA 2.021 59.990 58.000 -0.052 0.000 1.226 89 F CB -0.290 38.695 39.000 -0.026 0.000 0.983 89 F HN 0.139 nan 8.300 nan 0.000 0.479 90 D N -0.406 120.006 120.400 0.020 0.000 2.097 90 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 90 D C 2.113 178.200 176.300 -0.356 0.000 0.989 90 D CA 1.833 55.693 54.000 -0.234 0.000 0.827 90 D CB -0.721 39.855 40.800 -0.373 0.000 0.966 90 D HN 0.388 nan 8.370 nan 0.000 0.456 91 Y N 0.860 121.138 120.300 -0.035 0.000 2.242 91 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 91 Y C 2.482 178.376 175.900 -0.010 0.000 1.137 91 Y CA 0.313 58.398 58.100 -0.024 0.000 1.181 91 Y CB -0.545 37.898 38.460 -0.028 0.000 0.989 91 Y HN -0.026 nan 8.280 nan 0.000 0.527 92 I N -0.549 120.025 120.570 0.007 0.000 2.202 92 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 92 I C 2.578 178.660 176.117 -0.058 0.000 1.091 92 I CA 1.157 62.492 61.300 0.059 0.000 1.368 92 I CB -0.663 37.294 38.000 -0.072 0.000 1.058 92 I HN 0.159 nan 8.210 nan 0.000 0.410 93 A N 0.155 122.817 122.820 -0.263 0.000 1.902 93 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 93 A C 2.494 179.998 177.584 -0.133 0.000 1.181 93 A CA 2.200 54.065 52.037 -0.287 0.000 0.623 93 A CB -0.741 17.898 19.000 -0.603 0.000 0.818 93 A HN 0.374 nan 8.150 nan 0.000 0.443 94 S N -0.302 115.331 115.700 -0.111 0.000 2.356 94 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 94 S C 1.917 176.492 174.600 -0.042 0.000 1.032 94 S CA 1.455 59.621 58.200 -0.057 0.000 1.005 94 S CB -0.260 62.932 63.200 -0.013 0.000 0.867 94 S HN 0.593 nan 8.310 nan 0.000 0.449 95 E N 0.728 120.918 120.200 -0.016 0.000 2.158 95 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 95 E C 2.231 178.733 176.600 -0.163 0.000 0.982 95 E CA 0.439 56.785 56.400 -0.088 0.000 0.823 95 E CB -0.480 29.156 29.700 -0.107 0.000 0.766 95 E HN 0.339 nan 8.360 nan 0.000 0.468 96 V N 1.869 121.712 119.914 -0.118 0.000 2.358 96 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 96 V C 2.588 178.665 176.094 -0.028 0.000 1.047 96 V CA 1.916 64.161 62.300 -0.092 0.000 1.035 96 V CB -0.762 31.042 31.823 -0.032 0.000 0.658 96 V HN 0.320 nan 8.190 nan 0.000 0.452 97 S N 0.633 116.322 115.700 -0.019 0.000 2.355 97 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 97 S C 2.054 176.552 174.600 -0.170 0.000 1.031 97 S CA 1.822 59.941 58.200 -0.135 0.000 0.993 97 S CB -0.481 62.586 63.200 -0.222 0.000 0.859 97 S HN 0.625 nan 8.310 nan 0.000 0.453 98 K N 1.652 121.974 120.400 -0.129 0.000 2.057 98 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 98 K C 2.302 178.834 176.600 -0.112 0.000 1.049 98 K CA 1.470 57.688 56.287 -0.115 0.000 0.931 98 K CB -1.063 31.385 32.500 -0.087 0.000 0.714 98 K HN 0.462 nan 8.250 nan 0.000 0.440 99 G N 1.546 110.271 108.800 -0.124 0.000 2.421 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 99 G C 1.541 176.383 174.900 -0.097 0.000 1.171 99 G CA 0.864 45.889 45.100 -0.126 0.000 0.775 99 G HN 0.233 nan 8.290 nan 0.000 0.543 100 L N 0.667 121.841 121.223 -0.082 0.000 2.046 100 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 100 L C 3.431 180.258 176.870 -0.072 0.000 1.077 100 L CA 1.080 55.888 54.840 -0.054 0.000 0.747 100 L CB -0.430 41.632 42.059 0.005 0.000 0.896 100 L HN 0.311 nan 8.230 nan 0.000 0.432 101 A N 0.210 122.966 122.820 -0.106 0.000 1.902 101 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 101 A C 2.023 179.562 177.584 -0.076 0.000 1.181 101 A CA 2.112 54.085 52.037 -0.107 0.000 0.623 101 A CB -0.833 18.083 19.000 -0.141 0.000 0.818 101 A HN 0.524 nan 8.150 nan 0.000 0.443 102 N N -0.298 118.358 118.700 -0.074 0.000 2.120 102 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 102 N C 1.661 177.143 175.510 -0.048 0.000 1.024 102 N CA 1.234 54.249 53.050 -0.058 0.000 0.852 102 N CB -0.263 38.188 38.487 -0.060 0.000 1.003 102 N HN 0.418 nan 8.380 nan 0.000 0.424 103 L N 0.200 121.391 121.223 -0.053 0.000 2.083 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 103 L C 2.616 179.464 176.870 -0.036 0.000 1.083 103 L CA 0.746 55.560 54.840 -0.044 0.000 0.752 103 L CB -0.425 41.606 42.059 -0.047 0.000 0.899 103 L HN 0.180 nan 8.230 nan 0.000 0.433 104 S N 0.003 115.678 115.700 -0.042 0.000 2.368 104 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 104 S C 1.957 176.546 174.600 -0.018 0.000 1.030 104 S CA 1.211 59.386 58.200 -0.042 0.000 0.999 104 S CB -0.138 63.028 63.200 -0.056 0.000 0.844 104 S HN 0.307 nan 8.310 nan 0.000 0.459 105 L N 0.860 122.073 121.223 -0.017 0.000 2.072 105 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 105 L C 2.763 179.634 176.870 0.001 0.000 1.079 105 L CA 1.645 56.484 54.840 -0.001 0.000 0.752 105 L CB -0.667 41.385 42.059 -0.012 0.000 0.906 105 L HN 0.453 nan 8.230 nan 0.000 0.436 106 E N 0.930 121.123 120.200 -0.011 0.000 2.077 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 106 E C 2.085 178.684 176.600 -0.002 0.000 0.989 106 E CA 1.152 57.546 56.400 -0.010 0.000 0.800 106 E CB 0.044 29.733 29.700 -0.018 0.000 0.746 106 E HN 0.475 nan 8.360 nan 0.000 0.452 107 L N 0.049 121.271 121.223 -0.002 0.000 2.592 107 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 107 L C 0.313 177.199 176.870 0.027 0.000 1.127 107 L CA -0.056 54.786 54.840 0.004 0.000 0.884 107 L CB -0.032 42.022 42.059 -0.009 0.000 1.065 107 L HN 0.072 nan 8.230 nan 0.000 0.457 108 R N 1.039 121.567 120.500 0.047 0.000 3.251 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 108 R C -0.065 176.340 176.300 0.174 0.000 0.949 108 R CA 0.657 56.831 56.100 0.122 0.000 0.645 108 R CB -1.563 28.801 30.300 0.105 0.000 1.065 108 R HN 0.294 nan 8.270 nan 0.000 0.452 109 K N 0.401 120.821 120.400 0.034 0.000 2.525 109 K HA 0.402 4.722 4.320 -0.000 0.000 0.254 109 K C -2.823 173.630 176.600 -0.245 0.000 0.934 109 K CA -2.309 53.915 56.287 -0.106 0.000 0.802 109 K CB 2.207 34.672 32.500 -0.059 0.000 1.295 109 K HN -0.279 nan 8.250 nan 0.000 0.433 110 P HA 0.168 nan 4.420 nan 0.000 0.271 110 P C -0.973 176.226 177.300 -0.168 0.000 1.220 110 P CA 0.079 62.964 63.100 -0.359 0.000 0.768 110 P CB 0.413 31.840 31.700 -0.454 0.000 0.848 111 I N 2.525 123.031 120.570 -0.106 0.000 2.468 111 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 111 I C 0.536 176.647 176.117 -0.009 0.000 1.039 111 I CA -0.576 60.698 61.300 -0.043 0.000 1.074 111 I CB 2.060 40.041 38.000 -0.032 0.000 1.228 111 I HN 0.284 nan 8.210 nan 0.000 0.436 112 T N 1.931 116.495 114.554 0.017 0.000 2.927 112 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 112 T C -0.664 174.120 174.700 0.140 0.000 0.998 112 T CA -0.513 61.620 62.100 0.055 0.000 1.019 112 T CB 2.026 70.903 68.868 0.015 0.000 1.061 112 T HN 0.258 nan 8.240 nan 0.000 0.518 113 F N 1.629 121.558 119.950 -0.035 0.000 2.307 113 F HA 0.626 5.153 4.527 -0.000 0.000 0.369 113 F C 0.621 176.413 175.800 -0.014 0.000 1.076 113 F CA -1.358 56.626 58.000 -0.027 0.000 1.149 113 F CB 0.492 39.476 39.000 -0.027 0.000 1.410 113 F HN 0.851 nan 8.300 nan 0.000 0.481 114 G N 4.689 113.349 108.800 -0.233 0.000 3.959 114 G HA2 0.386 4.346 3.960 -0.000 0.000 0.298 114 G HA3 0.386 4.346 3.960 -0.000 0.000 0.298 114 G C -0.878 173.811 174.900 -0.353 0.000 1.211 114 G CA -0.143 44.817 45.100 -0.233 0.000 1.001 114 G HN 0.336 nan 8.290 nan 0.000 0.561 115 V N 1.921 121.395 119.914 -0.733 0.000 2.364 115 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 115 V C 0.396 176.207 176.094 -0.472 0.000 1.036 115 V CA -0.771 61.173 62.300 -0.594 0.000 0.880 115 V CB 1.265 32.683 31.823 -0.675 0.000 0.991 115 V HN 0.242 nan 8.190 nan 0.000 0.460 116 I N 4.891 125.337 120.570 -0.207 0.000 2.588 116 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 116 I C 0.631 176.736 176.117 -0.019 0.000 1.119 116 I CA 0.396 61.644 61.300 -0.087 0.000 1.419 116 I CB 1.381 39.364 38.000 -0.027 0.000 1.394 116 I HN 0.753 nan 8.210 nan 0.000 0.562 117 T N 3.336 117.927 114.554 0.061 0.000 3.150 117 T HA 0.719 5.069 4.350 -0.000 0.000 0.383 117 T C -0.426 174.460 174.700 0.309 0.000 1.313 117 T CA -0.757 61.465 62.100 0.203 0.000 1.235 117 T CB 0.847 69.794 68.868 0.132 0.000 1.088 117 T HN 0.594 nan 8.240 nan 0.000 0.556 118 A N 1.870 124.856 122.820 0.277 0.000 2.312 118 A HA 0.653 4.973 4.320 -0.000 0.000 0.328 118 A C 0.814 178.348 177.584 -0.083 0.000 1.158 118 A CA -0.727 51.364 52.037 0.090 0.000 0.821 118 A CB 0.772 19.794 19.000 0.036 0.000 1.170 118 A HN 0.613 nan 8.150 nan 0.000 0.490 119 D N 0.281 120.601 120.400 -0.133 0.000 2.194 119 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 119 D C 0.962 177.154 176.300 -0.180 0.000 0.964 119 D CA 2.115 55.971 54.000 -0.239 0.000 0.846 119 D CB 0.171 40.880 40.800 -0.153 0.000 0.962 119 D HN 0.739 nan 8.370 nan 0.000 0.490 120 T N -2.487 112.003 114.554 -0.106 0.000 2.906 120 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 120 T C 0.835 175.507 174.700 -0.047 0.000 1.075 120 T CA -0.861 61.194 62.100 -0.075 0.000 1.005 120 T CB 2.013 70.843 68.868 -0.064 0.000 1.136 120 T HN -0.168 nan 8.240 nan 0.000 0.498 121 L N 0.968 122.171 121.223 -0.033 0.000 2.046 121 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 121 L C 2.548 179.400 176.870 -0.031 0.000 1.077 121 L CA 2.288 57.117 54.840 -0.018 0.000 0.747 121 L CB -0.971 41.081 42.059 -0.012 0.000 0.896 121 L HN 0.996 nan 8.230 nan 0.000 0.432 122 E N -0.900 119.276 120.200 -0.040 0.000 2.085 122 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 122 E C 2.155 178.711 176.600 -0.074 0.000 0.994 122 E CA 1.690 58.060 56.400 -0.049 0.000 0.801 122 E CB -0.174 29.498 29.700 -0.047 0.000 0.743 122 E HN 0.696 nan 8.360 nan 0.000 0.453 123 Q N -0.283 119.467 119.800 -0.083 0.000 2.124 123 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 123 Q C 2.154 178.101 176.000 -0.089 0.000 0.977 123 Q CA 1.400 57.134 55.803 -0.115 0.000 0.850 123 Q CB -0.133 28.550 28.738 -0.091 0.000 0.901 123 Q HN 0.388 nan 8.270 nan 0.000 0.429 124 A N 0.700 123.494 122.820 -0.045 0.000 1.898 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 124 A C 2.009 179.577 177.584 -0.027 0.000 1.181 124 A CA 1.055 53.080 52.037 -0.020 0.000 0.620 124 A CB -0.559 18.446 19.000 0.007 0.000 0.819 124 A HN 0.306 nan 8.150 nan 0.000 0.442 125 I N -0.300 120.250 120.570 -0.034 0.000 2.226 125 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 125 I C 2.428 178.526 176.117 -0.031 0.000 1.100 125 I CA 1.623 62.906 61.300 -0.030 0.000 1.374 125 I CB -0.505 37.477 38.000 -0.029 0.000 1.057 125 I HN 0.419 nan 8.210 nan 0.000 0.413 126 E N 0.648 120.811 120.200 -0.062 0.000 2.130 126 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 126 E C 1.991 178.586 176.600 -0.008 0.000 0.998 126 E CA 1.183 57.541 56.400 -0.069 0.000 0.806 126 E CB -0.078 29.460 29.700 -0.270 0.000 0.738 126 E HN 0.470 nan 8.360 nan 0.000 0.459 127 R N -0.530 119.956 120.500 -0.023 0.000 2.334 127 R HA 0.218 4.558 4.340 -0.000 0.000 0.216 127 R C 0.433 176.744 176.300 0.020 0.000 0.905 127 R CA 0.230 56.343 56.100 0.021 0.000 1.064 127 R CB 0.862 31.167 30.300 0.008 0.000 1.046 127 R HN -0.069 nan 8.270 nan 0.000 0.508 128 A N 0.539 123.364 122.820 0.009 0.000 3.106 128 A HA 0.494 4.814 4.320 -0.000 0.000 0.306 128 A C 0.748 178.337 177.584 0.009 0.000 1.192 128 A CA -0.010 52.033 52.037 0.010 0.000 0.994 128 A CB -0.029 18.972 19.000 0.001 0.000 1.107 128 A HN 0.296 nan 8.150 nan 0.000 0.585 129 G N -0.279 108.526 108.800 0.010 0.000 2.131 129 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 129 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 129 G C 0.503 175.397 174.900 -0.010 0.000 1.000 129 G CA 0.907 46.004 45.100 -0.004 0.000 0.680 129 G HN 1.615 nan 8.290 nan 0.000 0.514 130 T N -2.772 111.784 114.554 0.004 0.000 2.405 130 T HA 0.533 4.883 4.350 -0.000 0.000 0.197 130 T C 1.858 176.578 174.700 0.034 0.000 0.784 130 T CA 0.760 62.865 62.100 0.009 0.000 1.262 130 T CB 0.178 69.050 68.868 0.007 0.000 2.105 130 T HN 0.495 nan 8.240 nan 0.000 0.474 131 K N 0.468 120.912 120.400 0.072 0.000 2.280 131 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 131 K C 0.905 177.602 176.600 0.160 0.000 1.047 131 K CA 1.484 57.838 56.287 0.113 0.000 0.942 131 K CB -0.472 32.112 32.500 0.140 0.000 0.739 131 K HN 0.550 nan 8.250 nan 0.000 0.457 132 H N 0.351 119.408 119.070 -0.021 0.000 2.488 132 H HA 0.309 4.865 4.556 -0.000 0.000 0.294 132 H C 0.603 175.919 175.328 -0.020 0.000 1.088 132 H CA 0.362 56.401 56.048 -0.016 0.000 1.086 132 H CB 0.677 30.436 29.762 -0.005 0.000 1.569 132 H HN 0.570 nan 8.280 nan 0.000 0.548 133 G N 0.877 109.709 108.800 0.053 0.000 2.584 133 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.229 133 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.229 133 G C -0.526 174.383 174.900 0.015 0.000 1.320 133 G CA -0.319 44.778 45.100 -0.005 0.000 0.891 133 G HN 0.493 nan 8.290 nan 0.000 0.573 134 N N 0.013 118.727 118.700 0.023 0.000 2.519 134 N HA 0.373 5.113 4.740 -0.000 0.000 0.286 134 N C 0.762 176.338 175.510 0.109 0.000 1.079 134 N CA -0.467 52.619 53.050 0.061 0.000 0.878 134 N CB 1.784 40.311 38.487 0.066 0.000 1.375 134 N HN 0.589 nan 8.380 nan 0.000 0.514 135 K N 2.616 123.057 120.400 0.068 0.000 2.283 135 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 135 K C 1.611 178.239 176.600 0.046 0.000 1.048 135 K CA 1.634 57.951 56.287 0.049 0.000 0.948 135 K CB -0.402 32.094 32.500 -0.006 0.000 0.742 135 K HN 0.660 nan 8.250 nan 0.000 0.458 136 G N -0.562 108.273 108.800 0.058 0.000 2.402 136 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 136 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 136 G C 1.412 176.352 174.900 0.067 0.000 1.162 136 G CA 0.574 45.698 45.100 0.039 0.000 0.777 136 G HN 0.470 nan 8.290 nan 0.000 0.539 137 W N 1.438 122.713 121.300 -0.041 0.000 2.335 137 W HA -0.050 4.610 4.660 0.000 0.000 0.311 137 W C 2.710 179.198 176.519 -0.052 0.000 1.213 137 W CA 1.750 59.071 57.345 -0.040 0.000 1.274 137 W CB 0.110 29.562 29.460 -0.014 0.000 1.148 137 W HN 0.338 nan 8.180 nan 0.000 0.498 138 E N -0.500 119.867 120.200 0.278 0.000 2.051 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 138 E C 2.266 178.876 176.600 0.017 0.000 0.991 138 E CA 1.390 57.892 56.400 0.170 0.000 0.799 138 E CB -0.625 29.167 29.700 0.153 0.000 0.748 138 E HN 0.284 nan 8.360 nan 0.000 0.449 139 A N 1.324 124.140 122.820 -0.007 0.000 1.969 139 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 139 A C 2.344 179.853 177.584 -0.125 0.000 1.169 139 A CA 1.514 53.526 52.037 -0.042 0.000 0.635 139 A CB -0.518 18.461 19.000 -0.036 0.000 0.810 139 A HN 0.286 nan 8.150 nan 0.000 0.445 140 A N -0.476 122.219 122.820 -0.209 0.000 1.898 140 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 140 A C 2.101 179.417 177.584 -0.447 0.000 1.181 140 A CA 1.623 53.434 52.037 -0.377 0.000 0.620 140 A CB -0.607 18.114 19.000 -0.466 0.000 0.819 140 A HN 0.582 nan 8.150 nan 0.000 0.442 141 L N -0.093 120.859 121.223 -0.452 0.000 2.046 141 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 141 L C 2.671 179.391 176.870 -0.250 0.000 1.077 141 L CA 2.464 57.027 54.840 -0.462 0.000 0.747 141 L CB -0.648 41.179 42.059 -0.388 0.000 0.896 141 L HN 0.379 nan 8.230 nan 0.000 0.432 142 S N -1.008 114.603 115.700 -0.148 0.000 2.368 142 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 142 S C 2.134 176.692 174.600 -0.070 0.000 1.030 142 S CA 1.234 59.389 58.200 -0.075 0.000 0.999 142 S CB -0.398 62.783 63.200 -0.031 0.000 0.844 142 S HN 0.614 nan 8.310 nan 0.000 0.459 143 A N 1.182 123.949 122.820 -0.089 0.000 1.930 143 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 143 A C 2.095 179.747 177.584 0.113 0.000 1.175 143 A CA 1.320 53.357 52.037 -0.000 0.000 0.627 143 A CB -0.712 18.297 19.000 0.015 0.000 0.815 143 A HN 0.621 nan 8.150 nan 0.000 0.443 144 I N -0.556 120.006 120.570 -0.014 0.000 2.127 144 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 144 I C 2.586 178.733 176.117 0.049 0.000 1.075 144 I CA 1.988 63.332 61.300 0.073 0.000 1.334 144 I CB -0.336 37.568 38.000 -0.160 0.000 1.040 144 I HN 0.540 nan 8.210 nan 0.000 0.405 145 E N 0.707 120.896 120.200 -0.018 0.000 2.058 145 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 145 E C 2.367 178.995 176.600 0.047 0.000 0.997 145 E CA 1.387 57.795 56.400 0.012 0.000 0.801 145 E CB 0.081 29.779 29.700 -0.003 0.000 0.746 145 E HN 0.273 nan 8.360 nan 0.000 0.450 146 M N 0.285 119.896 119.600 0.018 0.000 2.175 146 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 146 M C 2.428 178.724 176.300 -0.007 0.000 1.063 146 M CA 1.402 56.695 55.300 -0.012 0.000 1.119 146 M CB -1.045 31.474 32.600 -0.136 0.000 1.377 146 M HN 0.248 nan 8.290 nan 0.000 0.415 147 A N 0.855 123.677 122.820 0.002 0.000 1.902 147 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 147 A C 2.041 179.673 177.584 0.081 0.000 1.181 147 A CA 1.732 53.772 52.037 0.006 0.000 0.623 147 A CB -0.733 18.247 19.000 -0.035 0.000 0.818 147 A HN 0.468 nan 8.150 nan 0.000 0.443 148 N N -0.197 118.555 118.700 0.087 0.000 2.120 148 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 148 N C 1.656 177.248 175.510 0.137 0.000 1.024 148 N CA 1.532 54.638 53.050 0.094 0.000 0.852 148 N CB -0.564 37.970 38.487 0.078 0.000 1.003 148 N HN 0.437 nan 8.380 nan 0.000 0.424 149 L N 0.260 121.590 121.223 0.178 0.000 2.012 149 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 149 L C 1.796 178.825 176.870 0.265 0.000 1.073 149 L CA 1.574 56.552 54.840 0.229 0.000 0.748 149 L CB -0.842 41.380 42.059 0.272 0.000 0.891 149 L HN -0.052 nan 8.230 nan 0.000 0.431 150 F N 0.344 120.306 119.950 0.018 0.000 2.365 150 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 150 F C 2.299 178.105 175.800 0.010 0.000 1.090 150 F CA 1.011 59.011 58.000 -0.000 0.000 1.408 150 F CB -0.651 38.339 39.000 -0.016 0.000 1.060 150 F HN 0.136 nan 8.300 nan 0.000 0.534 151 K N -0.295 120.202 120.400 0.161 0.000 2.211 151 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 151 K C 2.060 178.701 176.600 0.068 0.000 1.047 151 K CA 1.752 58.092 56.287 0.088 0.000 0.935 151 K CB -0.237 32.305 32.500 0.070 0.000 0.728 151 K HN 0.324 nan 8.250 nan 0.000 0.452 152 S N -0.248 115.509 115.700 0.094 0.000 2.514 152 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 152 S C 1.737 176.401 174.600 0.106 0.000 1.046 152 S CA -0.231 58.050 58.200 0.136 0.000 0.914 152 S CB -0.026 63.300 63.200 0.210 0.000 0.807 152 S HN 0.101 nan 8.310 nan 0.000 0.497 153 L N 1.613 122.790 121.223 -0.076 0.000 2.162 153 L HA 0.431 4.771 4.340 -0.000 0.000 0.205 153 L C 1.072 177.666 176.870 -0.460 0.000 1.086 153 L CA 0.984 55.577 54.840 -0.413 0.000 0.778 153 L CB -0.507 41.191 42.059 -0.603 0.000 0.928 153 L HN 0.212 nan 8.230 nan 0.000 0.446 154 R N 0.000 120.237 120.500 -0.439 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.895 56.100 -0.342 0.000 0.921 154 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535