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 3lme_1_J DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.628 174.600 0.047 0.000 1.055 28 S CA 0.000 58.221 58.200 0.035 0.000 1.107 28 S CB 0.000 63.215 63.200 0.025 0.000 0.593 29 L N 0.844 122.095 121.223 0.047 0.000 2.499 29 L HA 0.592 4.932 4.340 0.000 0.000 0.281 29 L C -0.045 176.857 176.870 0.054 0.000 1.234 29 L CA 0.449 55.326 54.840 0.061 0.000 0.839 29 L CB -0.055 42.032 42.059 0.048 0.000 1.104 29 L HN 0.616 nan 8.230 nan 0.000 0.500 30 K N 3.307 123.746 120.400 0.065 0.000 2.425 30 K HA 0.477 4.797 4.320 0.000 0.000 0.259 30 K C -0.785 175.851 176.600 0.060 0.000 0.978 30 K CA -0.693 55.625 56.287 0.052 0.000 0.883 30 K CB 0.740 33.267 32.500 0.044 0.000 1.110 30 K HN 0.624 nan 8.250 nan 0.000 0.436 31 I N 5.136 125.736 120.570 0.049 0.000 2.752 31 I HA -0.024 4.146 4.170 0.000 0.000 0.287 31 I C 0.610 176.758 176.117 0.051 0.000 1.188 31 I CA 0.147 61.480 61.300 0.055 0.000 1.427 31 I CB 0.370 38.394 38.000 0.040 0.000 1.365 31 I HN 0.633 nan 8.210 nan 0.000 0.585 32 I N 5.688 126.296 120.570 0.063 0.000 2.363 32 I HA 0.111 4.281 4.170 0.000 0.000 0.292 32 I C 0.825 176.966 176.117 0.039 0.000 1.075 32 I CA -0.132 61.198 61.300 0.050 0.000 1.333 32 I CB 0.582 38.617 38.000 0.058 0.000 1.415 32 I HN 0.623 nan 8.210 nan 0.000 0.502 33 A N 9.617 132.451 122.820 0.023 0.000 2.488 33 A HA 0.394 4.715 4.320 0.000 0.000 0.249 33 A C -1.970 175.622 177.584 0.014 0.000 1.083 33 A CA -1.113 50.931 52.037 0.012 0.000 0.768 33 A CB -0.527 18.476 19.000 0.005 0.000 1.017 33 A HN 0.478 nan 8.150 nan 0.000 0.496 34 P HA 0.157 nan 4.420 nan 0.000 0.269 34 P C -0.023 177.283 177.300 0.010 0.000 1.211 34 P CA 0.309 63.418 63.100 0.015 0.000 0.781 34 P CB 0.474 32.176 31.700 0.004 0.000 0.877 35 T N 0.028 114.590 114.554 0.013 0.000 2.896 35 T HA 0.146 4.496 4.350 0.000 0.000 0.297 35 T C 0.879 175.585 174.700 0.010 0.000 1.108 35 T CA -0.456 61.649 62.100 0.008 0.000 1.004 35 T CB 1.138 70.008 68.868 0.004 0.000 1.159 35 T HN 0.431 nan 8.240 nan 0.000 0.499 36 D N 1.172 121.575 120.400 0.005 0.000 2.218 36 D HA -0.113 4.527 4.640 0.000 0.000 0.204 36 D C 1.042 177.347 176.300 0.009 0.000 0.976 36 D CA 1.122 55.126 54.000 0.007 0.000 0.853 36 D CB 0.206 41.008 40.800 0.003 0.000 0.939 36 D HN 0.426 nan 8.370 nan 0.000 0.481 37 K N -0.370 120.034 120.400 0.007 0.000 2.404 37 K HA 0.123 4.443 4.320 0.000 0.000 0.194 37 K C 0.309 176.919 176.600 0.017 0.000 1.023 37 K CA 0.113 56.405 56.287 0.008 0.000 1.094 37 K CB 0.733 33.233 32.500 -0.001 0.000 0.841 37 K HN -0.021 nan 8.250 nan 0.000 0.523 38 T N 0.773 115.341 114.554 0.023 0.000 2.932 38 T HA 0.296 4.646 4.350 0.000 0.000 0.289 38 T C -0.038 174.695 174.700 0.055 0.000 1.039 38 T CA -0.741 61.382 62.100 0.038 0.000 1.024 38 T CB 1.307 70.197 68.868 0.036 0.000 1.090 38 T HN -0.138 nan 8.240 nan 0.000 0.496 39 I N 2.373 122.992 120.570 0.082 0.000 3.094 39 I HA 0.051 4.221 4.170 0.000 0.000 0.291 39 I C 0.873 177.056 176.117 0.110 0.000 1.250 39 I CA 0.764 62.135 61.300 0.118 0.000 1.401 39 I CB 0.510 38.613 38.000 0.172 0.000 1.343 39 I HN 0.608 nan 8.210 nan 0.000 0.599 40 T N 6.659 121.278 114.554 0.108 0.000 2.770 40 T HA 0.374 4.724 4.350 0.000 0.000 0.283 40 T C -2.250 172.449 174.700 -0.001 0.000 0.988 40 T CA -1.168 60.958 62.100 0.043 0.000 0.957 40 T CB 1.404 70.278 68.868 0.010 0.000 0.930 40 T HN 0.310 nan 8.240 nan 0.000 0.443 41 P HA 0.165 nan 4.420 nan 0.000 0.267 41 P C 0.197 177.149 177.300 -0.580 0.000 1.205 41 P CA -0.190 62.445 63.100 -0.775 0.000 0.765 41 P CB 0.435 31.681 31.700 -0.755 0.000 0.828 42 S N 1.160 116.498 115.700 -0.603 0.000 2.855 42 S HA 0.598 5.068 4.470 0.000 0.000 0.249 42 S C 0.467 174.939 174.600 -0.212 0.000 1.033 42 S CA -0.091 57.969 58.200 -0.234 0.000 1.038 42 S CB 0.010 63.216 63.200 0.010 0.000 0.960 42 S HN 0.602 nan 8.310 nan 0.000 0.548 43 G N 1.040 109.519 108.800 -0.534 0.000 2.561 43 G HA2 0.433 4.393 3.960 0.000 0.000 0.310 43 G HA3 0.433 4.393 3.960 0.000 0.000 0.310 43 G C -0.485 174.155 174.900 -0.433 0.000 1.292 43 G CA -0.024 44.915 45.100 -0.268 0.000 0.811 43 G HN 0.407 nan 8.290 nan 0.000 0.482 44 T N -0.302 114.215 114.554 -0.062 0.000 4.508 44 T HA 0.442 4.792 4.350 0.000 0.000 0.232 44 T C -0.074 174.709 174.700 0.138 0.000 1.027 44 T CA -0.105 61.994 62.100 -0.001 0.000 0.999 44 T CB -1.192 67.716 68.868 0.067 0.000 1.402 44 T HN 0.848 nan 8.240 nan 0.000 1.003 45 W N -1.221 120.087 121.300 0.013 0.000 3.005 45 W HA 0.657 5.317 4.660 0.000 0.000 0.343 45 W C -1.418 175.113 176.519 0.020 0.000 1.243 45 W CA -1.186 56.168 57.345 0.016 0.000 1.186 45 W CB 0.671 30.144 29.460 0.020 0.000 1.453 45 W HN 0.092 nan 8.180 nan 0.000 0.575 46 S N 1.220 117.127 115.700 0.345 0.000 2.677 46 S HA 0.422 4.892 4.470 0.000 0.000 0.304 46 S C 1.209 176.065 174.600 0.426 0.000 1.108 46 S CA -0.621 57.721 58.200 0.237 0.000 0.944 46 S CB 2.150 65.429 63.200 0.132 0.000 1.127 46 S HN 0.569 nan 8.310 nan 0.000 0.511 47 I N -0.975 119.775 120.570 0.300 0.000 2.333 47 I HA 0.345 4.515 4.170 0.000 0.000 0.246 47 I C 0.746 176.987 176.117 0.205 0.000 1.106 47 I CA 1.039 62.514 61.300 0.291 0.000 1.411 47 I CB -0.513 37.621 38.000 0.223 0.000 1.082 47 I HN 0.665 nan 8.210 nan 0.000 0.420 48 G N 0.343 109.247 108.800 0.175 0.000 2.488 48 G HA2 0.665 4.625 3.960 0.000 0.000 0.301 48 G HA3 0.665 4.625 3.960 0.000 0.000 0.301 48 G C -2.110 172.888 174.900 0.164 0.000 1.339 48 G CA -0.168 45.039 45.100 0.178 0.000 0.803 48 G HN 0.588 nan 8.290 nan 0.000 0.482 49 A N -0.223 122.723 122.820 0.210 0.000 2.459 49 A HA 0.818 5.138 4.320 0.000 0.000 0.296 49 A C -0.391 177.345 177.584 0.254 0.000 1.039 49 A CA -0.527 51.624 52.037 0.191 0.000 0.698 49 A CB 1.702 20.796 19.000 0.156 0.000 1.261 49 A HN 0.963 nan 8.150 nan 0.000 0.405 50 R N 1.545 122.153 120.500 0.179 0.000 2.441 50 R HA 0.671 5.011 4.340 0.000 0.000 0.284 50 R C -0.403 176.027 176.300 0.216 0.000 1.070 50 R CA 0.347 56.560 56.100 0.189 0.000 1.047 50 R CB 0.947 31.308 30.300 0.101 0.000 1.016 50 R HN 1.230 nan 8.270 nan 0.000 0.477 51 A N 3.708 126.704 122.820 0.294 0.000 2.599 51 A HA 0.541 4.861 4.320 0.000 0.000 0.281 51 A C 0.296 178.064 177.584 0.305 0.000 1.137 51 A CA -0.018 52.185 52.037 0.277 0.000 0.767 51 A CB 0.856 20.045 19.000 0.316 0.000 1.266 51 A HN 1.110 nan 8.150 nan 0.000 0.420 52 G N 2.188 111.108 108.800 0.200 0.000 2.565 52 G HA2 -0.320 3.640 3.960 0.000 0.000 0.295 52 G HA3 -0.320 3.640 3.960 0.000 0.000 0.295 52 G C 0.446 175.426 174.900 0.134 0.000 1.165 52 G CA 0.840 46.050 45.100 0.184 0.000 0.977 52 G HN 0.651 nan 8.290 nan 0.000 0.546 53 D N 0.693 121.175 120.400 0.137 0.000 2.349 53 D HA 0.264 4.904 4.640 0.000 0.000 0.215 53 D C 0.760 176.905 176.300 -0.259 0.000 1.016 53 D CA 0.464 54.366 54.000 -0.164 0.000 0.870 53 D CB 0.076 40.653 40.800 -0.371 0.000 0.917 53 D HN 0.198 nan 8.370 nan 0.000 0.524 54 F N 0.263 120.271 119.950 0.096 0.000 2.425 54 F HA 0.390 4.917 4.527 0.000 0.000 0.331 54 F C 0.409 176.224 175.800 0.025 0.000 1.085 54 F CA -0.909 57.121 58.000 0.050 0.000 1.028 54 F CB 1.720 40.739 39.000 0.031 0.000 1.177 54 F HN -0.414 nan 8.300 nan 0.000 0.487 55 V N 3.092 123.048 119.914 0.071 0.000 2.588 55 V HA 0.398 4.518 4.120 0.000 0.000 0.304 55 V C -1.043 175.070 176.094 0.031 0.000 1.042 55 V CA -0.964 61.413 62.300 0.129 0.000 0.877 55 V CB 1.733 33.607 31.823 0.086 0.000 0.996 55 V HN 0.485 nan 8.190 nan 0.000 0.425 56 F N 5.042 125.138 119.950 0.243 0.000 2.445 56 F HA 0.587 5.114 4.527 0.000 0.000 0.348 56 F C 0.018 175.931 175.800 0.188 0.000 1.125 56 F CA -0.707 57.423 58.000 0.217 0.000 0.983 56 F CB 1.443 40.532 39.000 0.148 0.000 1.198 56 F HN 0.193 nan 8.300 nan 0.000 0.436 57 I N 2.539 123.312 120.570 0.339 0.000 2.440 57 I HA 0.365 4.535 4.170 0.000 0.000 0.294 57 I C 0.917 177.143 176.117 0.183 0.000 0.995 57 I CA -0.438 61.007 61.300 0.242 0.000 1.306 57 I CB 0.872 39.011 38.000 0.231 0.000 1.407 57 I HN 0.603 nan 8.210 nan 0.000 0.501 58 G N 3.317 112.196 108.800 0.131 0.000 2.651 58 G HA2 0.398 4.358 3.960 0.000 0.000 0.260 58 G HA3 0.398 4.358 3.960 0.000 0.000 0.260 58 G C 0.348 175.223 174.900 -0.042 0.000 1.216 58 G CA -0.497 44.632 45.100 0.048 0.000 0.913 58 G HN 0.840 nan 8.290 nan 0.000 0.535 59 G N -0.208 108.506 108.800 -0.143 0.000 2.254 59 G HA2 0.392 4.352 3.960 0.000 0.000 0.253 59 G HA3 0.392 4.352 3.960 0.000 0.000 0.253 59 G C 0.080 174.779 174.900 -0.335 0.000 1.246 59 G CA -0.219 44.746 45.100 -0.225 0.000 0.946 59 G HN 0.288 nan 8.290 nan 0.000 0.474 60 M N 2.503 121.934 119.600 -0.281 0.000 2.436 60 M HA 0.372 4.852 4.480 0.000 0.000 0.331 60 M C -0.080 176.021 176.300 -0.333 0.000 1.135 60 M CA -0.662 54.489 55.300 -0.247 0.000 0.987 60 M CB 1.798 34.337 32.600 -0.103 0.000 1.687 60 M HN 0.542 nan 8.290 nan 0.000 0.445 61 H N 0.108 119.147 119.070 -0.052 0.000 2.649 61 H HA 0.449 5.005 4.556 0.000 0.000 0.337 61 H C 0.416 175.741 175.328 -0.006 0.000 1.282 61 H CA -0.590 55.437 56.048 -0.035 0.000 1.333 61 H CB 1.063 30.802 29.762 -0.039 0.000 1.787 61 H HN 0.849 nan 8.280 nan 0.000 0.632 62 G N 1.454 110.343 108.800 0.148 0.000 3.343 62 G HA2 0.187 4.147 3.960 0.000 0.000 0.264 62 G HA3 0.187 4.147 3.960 0.000 0.000 0.264 62 G C 0.162 175.112 174.900 0.083 0.000 0.884 62 G CA -0.350 44.808 45.100 0.097 0.000 1.916 62 G HN 0.546 nan 8.290 nan 0.000 0.618 63 T N -1.851 112.762 114.554 0.097 0.000 2.929 63 T HA 0.429 4.779 4.350 0.000 0.000 0.284 63 T C -0.377 174.362 174.700 0.066 0.000 1.014 63 T CA -0.859 61.285 62.100 0.072 0.000 1.051 63 T CB 2.347 71.265 68.868 0.084 0.000 1.028 63 T HN 0.117 nan 8.240 nan 0.000 0.485 64 D N 0.225 120.656 120.400 0.051 0.000 2.371 64 D HA 0.141 4.781 4.640 0.000 0.000 0.256 64 D C 1.483 177.816 176.300 0.054 0.000 1.193 64 D CA -0.323 53.705 54.000 0.047 0.000 0.881 64 D CB 0.756 41.577 40.800 0.035 0.000 1.143 64 D HN 0.578 nan 8.370 nan 0.000 0.473 65 R N 2.519 123.051 120.500 0.054 0.000 2.159 65 R HA -0.211 4.129 4.340 0.000 0.000 0.252 65 R C 1.375 177.704 176.300 0.049 0.000 1.144 65 R CA 1.851 57.984 56.100 0.056 0.000 0.961 65 R CB -0.127 30.199 30.300 0.044 0.000 0.877 65 R HN 0.474 nan 8.270 nan 0.000 0.444 66 V N -1.031 118.905 119.914 0.038 0.000 2.436 66 V HA -0.121 3.999 4.120 0.000 0.000 0.240 66 V C 2.307 178.419 176.094 0.029 0.000 1.040 66 V CA 1.908 64.226 62.300 0.030 0.000 1.052 66 V CB -0.079 31.758 31.823 0.022 0.000 0.707 66 V HN 0.583 nan 8.190 nan 0.000 0.469 67 T N -2.315 112.256 114.554 0.029 0.000 3.014 67 T HA 0.189 4.539 4.350 0.000 0.000 0.263 67 T C 1.732 176.450 174.700 0.031 0.000 1.078 67 T CA 1.233 63.348 62.100 0.025 0.000 1.135 67 T CB 0.292 69.172 68.868 0.021 0.000 0.895 67 T HN 0.983 nan 8.240 nan 0.000 0.480 68 G N 1.536 110.361 108.800 0.041 0.000 2.205 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 68 G C 0.179 175.100 174.900 0.034 0.000 0.980 68 G CA 0.241 45.372 45.100 0.052 0.000 0.632 68 G HN 0.617 nan 8.290 nan 0.000 0.533 69 K N 0.305 120.719 120.400 0.024 0.000 2.202 69 K HA 0.464 4.784 4.320 0.000 0.000 0.264 69 K C 0.980 177.587 176.600 0.012 0.000 1.010 69 K CA -0.381 55.913 56.287 0.012 0.000 0.940 69 K CB 0.547 33.054 32.500 0.012 0.000 0.983 69 K HN 0.305 nan 8.250 nan 0.000 0.475 70 M N 2.084 121.683 119.600 -0.002 0.000 2.200 70 M HA 0.050 4.530 4.480 0.000 0.000 0.355 70 M C 0.211 176.518 176.300 0.012 0.000 1.283 70 M CA -0.353 54.947 55.300 0.000 0.000 1.124 70 M CB 0.809 33.396 32.600 -0.021 0.000 1.625 70 M HN 0.196 nan 8.290 nan 0.000 0.463 71 V N 3.236 123.163 119.914 0.022 0.000 3.287 71 V HA -0.104 4.016 4.120 0.000 0.000 0.306 71 V C 1.038 177.145 176.094 0.022 0.000 1.103 71 V CA 0.388 62.703 62.300 0.025 0.000 1.159 71 V CB 0.642 32.486 31.823 0.035 0.000 1.036 71 V HN 0.859 nan 8.190 nan 0.000 0.487 72 D N 1.239 121.653 120.400 0.024 0.000 2.214 72 D HA 0.079 4.719 4.640 0.000 0.000 0.217 72 D C 1.024 177.342 176.300 0.029 0.000 0.973 72 D CA 1.172 55.187 54.000 0.024 0.000 0.880 72 D CB -0.181 40.632 40.800 0.022 0.000 1.031 72 D HN 0.695 nan 8.370 nan 0.000 0.468 73 G N 0.723 109.543 108.800 0.033 0.000 2.403 73 G HA2 -0.008 3.952 3.960 0.000 0.000 0.259 73 G HA3 -0.008 3.952 3.960 0.000 0.000 0.259 73 G C 0.537 175.467 174.900 0.050 0.000 1.244 73 G CA -0.312 44.813 45.100 0.042 0.000 0.849 73 G HN -0.070 nan 8.290 nan 0.000 0.532 74 D N 0.677 121.119 120.400 0.070 0.000 2.242 74 D HA -0.228 4.412 4.640 0.000 0.000 0.190 74 D C 2.306 178.657 176.300 0.085 0.000 1.012 74 D CA 2.099 56.158 54.000 0.099 0.000 0.875 74 D CB 0.194 41.102 40.800 0.180 0.000 0.922 74 D HN 0.823 nan 8.370 nan 0.000 0.448 75 E N -0.790 119.459 120.200 0.081 0.000 2.415 75 E HA 0.234 4.584 4.350 0.000 0.000 0.197 75 E C 1.765 178.402 176.600 0.061 0.000 1.007 75 E CA 0.580 57.025 56.400 0.076 0.000 0.890 75 E CB 0.039 29.780 29.700 0.068 0.000 0.891 75 E HN 0.131 nan 8.360 nan 0.000 0.496 76 A N 1.324 124.175 122.820 0.052 0.000 1.969 76 A HA -0.041 4.279 4.320 0.000 0.000 0.218 76 A C 2.259 179.877 177.584 0.057 0.000 1.169 76 A CA 1.173 53.239 52.037 0.048 0.000 0.635 76 A CB -0.408 18.616 19.000 0.039 0.000 0.810 76 A HN 0.192 nan 8.150 nan 0.000 0.445 77 R N -0.484 120.048 120.500 0.052 0.000 2.055 77 R HA 0.021 4.361 4.340 0.000 0.000 0.228 77 R C 1.986 178.335 176.300 0.081 0.000 1.143 77 R CA 1.512 57.642 56.100 0.051 0.000 0.945 77 R CB -0.375 29.936 30.300 0.018 0.000 0.841 77 R HN 0.537 nan 8.270 nan 0.000 0.429 78 I N 0.547 121.169 120.570 0.088 0.000 2.264 78 I HA -0.299 3.871 4.170 0.000 0.000 0.248 78 I C 2.528 178.806 176.117 0.267 0.000 1.111 78 I CA 1.091 62.490 61.300 0.166 0.000 1.382 78 I CB -0.183 37.911 38.000 0.157 0.000 1.060 78 I HN 0.120 nan 8.210 nan 0.000 0.418 79 R N 1.207 121.807 120.500 0.166 0.000 2.115 79 R HA -0.153 4.187 4.340 0.000 0.000 0.226 79 R C 2.194 178.600 176.300 0.177 0.000 1.100 79 R CA 1.396 57.586 56.100 0.149 0.000 0.980 79 R CB -0.402 29.936 30.300 0.063 0.000 0.875 79 R HN 0.062 nan 8.270 nan 0.000 0.445 80 R N -0.002 120.579 120.500 0.135 0.000 2.075 80 R HA 0.046 4.386 4.340 0.000 0.000 0.232 80 R C 2.140 178.518 176.300 0.130 0.000 1.126 80 R CA 1.821 57.989 56.100 0.113 0.000 0.963 80 R CB -0.560 29.789 30.300 0.082 0.000 0.858 80 R HN 0.335 nan 8.270 nan 0.000 0.435 81 M N -0.778 118.906 119.600 0.139 0.000 2.226 81 M HA -0.275 4.205 4.480 0.000 0.000 0.257 81 M C 1.690 178.044 176.300 0.089 0.000 1.070 81 M CA 2.233 57.586 55.300 0.087 0.000 1.087 81 M CB -0.380 32.257 32.600 0.060 0.000 1.278 81 M HN 0.186 nan 8.290 nan 0.000 0.426 82 F N 0.346 120.343 119.950 0.078 0.000 2.161 82 F HA -0.288 4.239 4.527 0.000 0.000 0.300 82 F C 2.180 178.021 175.800 0.069 0.000 1.089 82 F CA 1.406 59.469 58.000 0.105 0.000 1.282 82 F CB -0.513 38.562 39.000 0.124 0.000 1.010 82 F HN 0.276 nan 8.300 nan 0.000 0.485 83 D N -0.203 120.330 120.400 0.222 0.000 2.144 83 D HA -0.134 4.506 4.640 0.000 0.000 0.200 83 D C 1.795 178.145 176.300 0.083 0.000 0.978 83 D CA 1.107 55.178 54.000 0.118 0.000 0.833 83 D CB -0.556 40.294 40.800 0.084 0.000 0.961 83 D HN 0.387 nan 8.370 nan 0.000 0.470 84 N N 0.098 118.848 118.700 0.083 0.000 2.142 84 N HA -0.102 4.638 4.740 0.000 0.000 0.186 84 N C 1.932 177.475 175.510 0.055 0.000 1.023 84 N CA 0.582 53.670 53.050 0.063 0.000 0.852 84 N CB -0.051 38.475 38.487 0.064 0.000 0.998 84 N HN 0.089 nan 8.380 nan 0.000 0.424 85 M N 0.903 120.539 119.600 0.059 0.000 2.080 85 M HA -0.156 4.324 4.480 0.000 0.000 0.260 85 M C 1.705 178.045 176.300 0.067 0.000 1.068 85 M CA 1.585 56.932 55.300 0.079 0.000 1.109 85 M CB 0.003 32.656 32.600 0.089 0.000 1.342 85 M HN 0.152 nan 8.290 nan 0.000 0.405 86 L N -0.167 121.102 121.223 0.077 0.000 2.156 86 L HA -0.071 4.269 4.340 0.000 0.000 0.208 86 L C 2.746 179.580 176.870 -0.059 0.000 1.095 86 L CA 0.785 55.629 54.840 0.006 0.000 0.770 86 L CB -0.866 41.218 42.059 0.042 0.000 0.914 86 L HN 0.387 nan 8.230 nan 0.000 0.439 87 A N 0.443 123.253 122.820 -0.016 0.000 1.859 87 A HA -0.280 4.040 4.320 0.000 0.000 0.217 87 A C 2.552 180.113 177.584 -0.039 0.000 1.198 87 A CA 2.146 54.170 52.037 -0.021 0.000 0.629 87 A CB -0.980 18.025 19.000 0.008 0.000 0.830 87 A HN 0.391 nan 8.150 nan 0.000 0.446 88 A N -0.346 122.462 122.820 -0.021 0.000 1.892 88 A HA 0.073 4.393 4.320 0.000 0.000 0.218 88 A C 2.521 180.048 177.584 -0.095 0.000 1.188 88 A CA 2.536 54.562 52.037 -0.020 0.000 0.631 88 A CB -1.124 17.893 19.000 0.029 0.000 0.822 88 A HN 1.245 nan 8.150 nan 0.000 0.447 89 A N -1.138 121.552 122.820 -0.216 0.000 1.972 89 A HA -0.139 4.181 4.320 0.000 0.000 0.219 89 A C 2.037 179.438 177.584 -0.305 0.000 1.169 89 A CA 1.669 53.438 52.037 -0.448 0.000 0.635 89 A CB -0.369 17.960 19.000 -1.119 0.000 0.810 89 A HN 0.500 nan 8.150 nan 0.000 0.446 90 E N -0.027 120.051 120.200 -0.203 0.000 2.107 90 E HA -0.063 4.287 4.350 0.000 0.000 0.191 90 E C 2.181 178.724 176.600 -0.095 0.000 0.982 90 E CA 0.969 57.287 56.400 -0.136 0.000 0.809 90 E CB -0.272 29.370 29.700 -0.098 0.000 0.756 90 E HN 0.512 nan 8.360 nan 0.000 0.459 91 A N 0.471 123.246 122.820 -0.074 0.000 2.186 91 A HA -0.037 4.283 4.320 0.000 0.000 0.219 91 A C 1.896 179.455 177.584 -0.042 0.000 1.159 91 A CA 1.593 53.603 52.037 -0.044 0.000 0.680 91 A CB -0.175 18.812 19.000 -0.022 0.000 0.787 91 A HN 0.205 nan 8.150 nan 0.000 0.467 92 A N -2.351 120.429 122.820 -0.067 0.000 2.508 92 A HA 0.485 4.805 4.320 0.000 0.000 0.257 92 A C 1.432 178.973 177.584 -0.072 0.000 1.226 92 A CA 0.874 52.879 52.037 -0.053 0.000 0.947 92 A CB -0.476 18.501 19.000 -0.039 0.000 1.079 92 A HN 1.795 nan 8.150 nan 0.000 0.531 93 G N -1.236 107.512 108.800 -0.087 0.000 2.137 93 G HA2 0.165 4.125 3.960 0.000 0.000 0.237 93 G HA3 0.165 4.125 3.960 0.000 0.000 0.237 93 G C 0.221 175.055 174.900 -0.111 0.000 1.002 93 G CA 0.255 45.302 45.100 -0.087 0.000 0.702 93 G HN 1.721 nan 8.290 nan 0.000 0.515 94 A N 0.131 122.853 122.820 -0.163 0.000 2.331 94 A HA 0.929 5.249 4.320 0.000 0.000 0.320 94 A C 0.493 177.949 177.584 -0.212 0.000 1.138 94 A CA 0.643 52.563 52.037 -0.194 0.000 0.790 94 A CB 1.134 19.953 19.000 -0.301 0.000 1.206 94 A HN 1.645 nan 8.150 nan 0.000 0.470 95 T N -0.514 113.993 114.554 -0.077 0.000 2.884 95 T HA 0.346 4.696 4.350 0.000 0.000 0.277 95 T C 1.140 175.904 174.700 0.107 0.000 0.976 95 T CA 0.011 62.092 62.100 -0.032 0.000 0.956 95 T CB 0.826 69.687 68.868 -0.011 0.000 1.113 95 T HN 0.726 nan 8.240 nan 0.000 0.554 96 K N 0.405 120.852 120.400 0.080 0.000 2.103 96 K HA -0.021 4.299 4.320 0.000 0.000 0.207 96 K C 2.005 178.871 176.600 0.444 0.000 1.048 96 K CA 1.415 57.813 56.287 0.184 0.000 0.930 96 K CB -0.725 31.565 32.500 -0.350 0.000 0.716 96 K HN 0.569 nan 8.250 nan 0.000 0.444 97 A N 1.043 124.024 122.820 0.268 0.000 2.261 97 A HA -0.028 4.292 4.320 0.000 0.000 0.208 97 A C 0.605 178.345 177.584 0.260 0.000 1.223 97 A CA 0.776 52.983 52.037 0.283 0.000 0.833 97 A CB -0.082 19.005 19.000 0.146 0.000 0.830 97 A HN 0.309 nan 8.150 nan 0.000 0.483 98 D N -0.734 119.872 120.400 0.343 0.000 2.474 98 D HA 0.266 4.906 4.640 0.000 0.000 0.213 98 D C 0.640 177.147 176.300 0.345 0.000 1.120 98 D CA 0.422 54.621 54.000 0.333 0.000 0.836 98 D CB 0.407 41.393 40.800 0.310 0.000 1.019 98 D HN 0.350 nan 8.370 nan 0.000 0.507 99 A N 1.062 124.030 122.820 0.247 0.000 2.492 99 A HA 0.289 4.609 4.320 0.000 0.000 0.254 99 A C 1.451 178.925 177.584 -0.184 0.000 1.091 99 A CA -0.081 51.763 52.037 -0.323 0.000 0.768 99 A CB 0.396 19.248 19.000 -0.247 0.000 1.028 99 A HN 0.068 nan 8.150 nan 0.000 0.498 100 V N 0.350 120.124 119.914 -0.233 0.000 3.523 100 V HA 0.410 4.530 4.120 0.000 0.000 0.255 100 V C 0.673 176.681 176.094 -0.144 0.000 1.226 100 V CA 0.792 63.021 62.300 -0.119 0.000 1.092 100 V CB -0.654 31.156 31.823 -0.021 0.000 0.817 100 V HN 0.833 nan 8.190 nan 0.000 0.458 101 R N 0.300 120.674 120.500 -0.211 0.000 2.515 101 R HA 0.637 4.977 4.340 0.000 0.000 0.278 101 R C -2.150 174.017 176.300 -0.221 0.000 1.107 101 R CA -0.676 55.319 56.100 -0.176 0.000 0.945 101 R CB 1.949 32.182 30.300 -0.110 0.000 1.219 101 R HN 0.369 nan 8.270 nan 0.000 0.434 102 L N 3.215 124.314 121.223 -0.206 0.000 2.341 102 L HA 0.533 4.873 4.340 0.000 0.000 0.278 102 L C -0.560 176.181 176.870 -0.215 0.000 1.005 102 L CA -0.734 53.981 54.840 -0.208 0.000 0.818 102 L CB 2.460 44.407 42.059 -0.187 0.000 1.259 102 L HN 0.646 nan 8.230 nan 0.000 0.418 103 T N 2.586 116.987 114.554 -0.254 0.000 2.815 103 T HA 0.473 4.823 4.350 0.000 0.000 0.289 103 T C -0.348 173.999 174.700 -0.588 0.000 1.000 103 T CA -0.410 61.449 62.100 -0.401 0.000 0.958 103 T CB 1.591 70.260 68.868 -0.332 0.000 0.944 103 T HN 0.151 nan 8.240 nan 0.000 0.442 104 V N 4.486 124.044 119.914 -0.594 0.000 2.417 104 V HA 0.547 4.667 4.120 0.000 0.000 0.291 104 V C -0.839 174.911 176.094 -0.573 0.000 1.024 104 V CA -0.915 61.104 62.300 -0.468 0.000 0.861 104 V CB 0.759 32.464 31.823 -0.197 0.000 0.985 104 V HN 0.764 nan 8.190 nan 0.000 0.436 105 F N 4.542 124.467 119.950 -0.041 0.000 2.411 105 F HA 0.693 5.220 4.527 0.000 0.000 0.352 105 F C 0.240 176.037 175.800 -0.005 0.000 1.123 105 F CA -0.836 57.151 58.000 -0.021 0.000 1.044 105 F CB 1.760 40.739 39.000 -0.035 0.000 1.135 105 F HN 0.395 nan 8.300 nan 0.000 0.461 106 V N -0.622 119.399 119.914 0.178 0.000 2.919 106 V HA 0.543 4.663 4.120 0.000 0.000 0.316 106 V C 0.312 176.509 176.094 0.171 0.000 1.077 106 V CA -0.672 61.720 62.300 0.153 0.000 0.977 106 V CB 1.415 33.358 31.823 0.200 0.000 1.039 106 V HN 0.736 nan 8.190 nan 0.000 0.441 107 T N 0.244 114.908 114.554 0.182 0.000 3.043 107 T HA 0.093 4.443 4.350 0.000 0.000 0.263 107 T C 0.278 175.110 174.700 0.221 0.000 1.094 107 T CA 1.317 63.526 62.100 0.181 0.000 1.127 107 T CB -0.206 68.757 68.868 0.159 0.000 0.905 107 T HN 0.853 nan 8.240 nan 0.000 0.490 108 D N 0.634 121.238 120.400 0.341 0.000 2.479 108 D HA 0.241 4.881 4.640 0.000 0.000 0.246 108 D C 0.534 176.907 176.300 0.120 0.000 1.336 108 D CA -0.278 53.815 54.000 0.154 0.000 0.967 108 D CB 2.267 43.052 40.800 -0.026 0.000 1.275 108 D HN -0.124 nan 8.370 nan 0.000 0.577 109 V N 4.127 124.084 119.914 0.072 0.000 2.379 109 V HA -0.111 4.009 4.120 0.000 0.000 0.245 109 V C 2.250 178.346 176.094 0.004 0.000 1.044 109 V CA 2.408 64.744 62.300 0.060 0.000 1.036 109 V CB -0.091 31.761 31.823 0.048 0.000 0.664 109 V HN 0.669 nan 8.190 nan 0.000 0.453 110 A N -0.167 122.633 122.820 -0.034 0.000 1.908 110 A HA -0.308 4.012 4.320 0.000 0.000 0.218 110 A C 2.271 179.786 177.584 -0.116 0.000 1.181 110 A CA 2.498 54.498 52.037 -0.061 0.000 0.627 110 A CB -0.588 18.377 19.000 -0.058 0.000 0.818 110 A HN 0.608 nan 8.150 nan 0.000 0.445 111 K N -2.099 118.163 120.400 -0.230 0.000 2.103 111 K HA -0.090 4.230 4.320 0.000 0.000 0.204 111 K C 1.398 177.755 176.600 -0.404 0.000 1.052 111 K CA 1.495 57.531 56.287 -0.418 0.000 0.945 111 K CB -0.225 31.838 32.500 -0.729 0.000 0.722 111 K HN 0.530 nan 8.250 nan 0.000 0.443 112 Y N -0.378 119.935 120.300 0.022 0.000 2.481 112 Y HA 0.264 4.814 4.550 0.000 0.000 0.258 112 Y C 2.043 177.959 175.900 0.027 0.000 1.103 112 Y CA -0.162 57.957 58.100 0.031 0.000 1.287 112 Y CB 0.014 38.501 38.460 0.045 0.000 1.108 112 Y HN -0.039 nan 8.280 nan 0.000 0.529 113 R N 0.724 121.292 120.500 0.113 0.000 2.073 113 R HA -0.124 4.216 4.340 0.000 0.000 0.234 113 R C -0.878 175.447 176.300 0.041 0.000 1.134 113 R CA 1.664 57.803 56.100 0.065 0.000 0.952 113 R CB -1.123 29.190 30.300 0.022 0.000 0.850 113 R HN 0.221 nan 8.270 nan 0.000 0.433 114 P HA -0.099 nan 4.420 nan 0.000 0.217 114 P C 1.279 178.597 177.300 0.030 0.000 1.150 114 P CA 0.994 64.100 63.100 0.010 0.000 0.832 114 P CB 0.061 31.759 31.700 -0.003 0.000 0.787 115 V N -0.610 119.347 119.914 0.071 0.000 2.343 115 V HA -0.197 3.923 4.120 0.000 0.000 0.247 115 V C 2.437 178.577 176.094 0.078 0.000 1.051 115 V CA 1.666 64.022 62.300 0.092 0.000 1.036 115 V CB -1.301 30.625 31.823 0.172 0.000 0.654 115 V HN -0.018 nan 8.190 nan 0.000 0.451 116 V N 0.690 120.665 119.914 0.102 0.000 2.261 116 V HA -0.260 3.860 4.120 0.000 0.000 0.246 116 V C 2.411 178.507 176.094 0.003 0.000 1.047 116 V CA 2.224 64.587 62.300 0.104 0.000 1.015 116 V CB -0.868 31.046 31.823 0.152 0.000 0.642 116 V HN 0.572 nan 8.190 nan 0.000 0.446 117 N N 0.568 119.261 118.700 -0.012 0.000 2.061 117 N HA -0.246 4.494 4.740 0.000 0.000 0.193 117 N C 1.888 177.367 175.510 -0.051 0.000 1.030 117 N CA 2.010 55.024 53.050 -0.060 0.000 0.856 117 N CB -0.389 38.061 38.487 -0.062 0.000 1.023 117 N HN 0.514 nan 8.380 nan 0.000 0.424 118 K N 1.545 121.931 120.400 -0.024 0.000 2.032 118 K HA -0.044 4.276 4.320 0.000 0.000 0.209 118 K C 1.854 178.435 176.600 -0.032 0.000 1.048 118 K CA 1.155 57.433 56.287 -0.016 0.000 0.927 118 K CB -0.589 31.912 32.500 0.001 0.000 0.712 118 K HN -0.050 nan 8.250 nan 0.000 0.441 119 V N 1.532 121.404 119.914 -0.070 0.000 2.307 119 V HA -0.233 3.887 4.120 0.000 0.000 0.245 119 V C 2.526 178.521 176.094 -0.164 0.000 1.045 119 V CA 2.091 64.303 62.300 -0.147 0.000 1.024 119 V CB -0.634 31.042 31.823 -0.244 0.000 0.651 119 V HN 0.436 nan 8.190 nan 0.000 0.449 120 Q N -0.099 119.608 119.800 -0.155 0.000 2.135 120 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 120 Q C 2.323 178.484 176.000 0.267 0.000 0.981 120 Q CA 1.649 57.511 55.803 0.098 0.000 0.856 120 Q CB -0.263 28.496 28.738 0.034 0.000 0.902 120 Q HN 0.611 nan 8.270 nan 0.000 0.425 121 K N 0.428 120.908 120.400 0.132 0.000 2.097 121 K HA -0.154 4.166 4.320 0.000 0.000 0.206 121 K C 1.664 178.343 176.600 0.132 0.000 1.049 121 K CA 1.324 57.716 56.287 0.176 0.000 0.933 121 K CB 0.063 32.613 32.500 0.084 0.000 0.717 121 K HN 0.169 nan 8.250 nan 0.000 0.442 122 D N 0.564 120.996 120.400 0.054 0.000 2.097 122 D HA -0.095 4.545 4.640 0.000 0.000 0.197 122 D C 1.889 178.174 176.300 -0.025 0.000 0.984 122 D CA 1.109 55.112 54.000 0.004 0.000 0.826 122 D CB 0.077 40.856 40.800 -0.034 0.000 0.973 122 D HN 0.183 nan 8.370 nan 0.000 0.460 123 I N -0.844 119.696 120.570 -0.051 0.000 2.339 123 I HA -0.114 4.056 4.170 0.000 0.000 0.245 123 I C 1.968 177.919 176.117 -0.277 0.000 1.096 123 I CA 0.569 61.721 61.300 -0.247 0.000 1.408 123 I CB -0.040 37.681 38.000 -0.465 0.000 1.092 123 I HN 0.070 nan 8.210 nan 0.000 0.423 124 W N 1.714 123.039 121.300 0.041 0.000 3.278 124 W HA 0.258 4.919 4.660 0.000 0.000 0.308 124 W C 1.501 177.992 176.519 -0.046 0.000 1.253 124 W CA 0.861 58.219 57.345 0.022 0.000 1.759 124 W CB -0.199 29.323 29.460 0.104 0.000 1.093 124 W HN 0.293 nan 8.180 nan 0.000 0.648 125 G N 2.152 111.057 108.800 0.176 0.000 2.556 125 G HA2 -0.345 3.615 3.960 0.000 0.000 0.283 125 G HA3 -0.345 3.615 3.960 0.000 0.000 0.283 125 G C 0.348 175.328 174.900 0.133 0.000 1.177 125 G CA 0.912 46.071 45.100 0.099 0.000 0.978 125 G HN 0.143 nan 8.290 nan 0.000 0.554 126 D N 2.945 123.364 120.400 0.031 0.000 2.342 126 D HA 0.471 5.111 4.640 0.000 0.000 0.221 126 D C 1.245 177.376 176.300 -0.281 0.000 1.101 126 D CA 1.951 55.969 54.000 0.029 0.000 0.837 126 D CB -0.035 40.787 40.800 0.037 0.000 0.938 126 D HN 1.677 nan 8.370 nan 0.000 0.508 127 G N 1.872 110.325 108.800 -0.579 0.000 2.592 127 G HA2 -0.111 3.849 3.960 0.000 0.000 0.684 127 G HA3 -0.111 3.849 3.960 0.000 0.000 0.684 127 G C -2.384 172.338 174.900 -0.298 0.000 1.291 127 G CA -1.077 43.528 45.100 -0.825 0.000 0.891 127 G HN 0.038 nan 8.290 nan 0.000 0.544 128 P HA 0.526 nan 4.420 nan 0.000 0.272 128 P C -1.017 176.057 177.300 -0.376 0.000 1.223 128 P CA 0.017 62.951 63.100 -0.276 0.000 0.784 128 P CB 0.309 31.951 31.700 -0.096 0.000 0.923 129 Y N 0.312 120.539 120.300 -0.123 0.000 2.419 129 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 129 Y C -1.573 174.096 175.900 -0.386 0.000 1.162 129 Y CA -2.436 55.438 58.100 -0.377 0.000 1.174 129 Y CB -0.222 38.052 38.460 -0.310 0.000 1.228 129 Y HN 0.294 nan 8.280 nan 0.000 0.473 130 P HA 0.222 nan 4.420 nan 0.000 0.274 130 P C -2.626 174.548 177.300 -0.209 0.000 1.231 130 P CA -1.366 61.561 63.100 -0.289 0.000 0.790 130 P CB -0.024 31.448 31.700 -0.382 0.000 0.951 131 P HA 0.178 nan 4.420 nan 0.000 0.265 131 P C -0.227 176.981 177.300 -0.152 0.000 1.193 131 P CA 0.176 63.201 63.100 -0.125 0.000 0.765 131 P CB 0.404 32.044 31.700 -0.100 0.000 0.823 132 R N 0.175 120.591 120.500 -0.141 0.000 2.781 132 R HA 0.889 5.229 4.340 0.000 0.000 0.268 132 R C -1.412 174.808 176.300 -0.134 0.000 1.047 132 R CA -0.913 55.096 56.100 -0.152 0.000 0.925 132 R CB 1.181 31.383 30.300 -0.163 0.000 1.246 132 R HN 0.381 nan 8.270 nan 0.000 0.456 133 T N -0.210 114.250 114.554 -0.155 0.000 3.097 133 T HA 0.490 4.840 4.350 0.000 0.000 0.332 133 T C -1.716 172.867 174.700 -0.195 0.000 1.269 133 T CA -0.606 61.405 62.100 -0.147 0.000 1.076 133 T CB 1.720 70.511 68.868 -0.128 0.000 1.209 133 T HN 0.416 nan 8.240 nan 0.000 0.474 134 V N 5.754 125.580 119.914 -0.146 0.000 2.531 134 V HA 0.698 4.818 4.120 0.000 0.000 0.301 134 V C -0.537 175.503 176.094 -0.089 0.000 1.034 134 V CA -0.676 61.542 62.300 -0.137 0.000 0.865 134 V CB 1.357 33.139 31.823 -0.068 0.000 0.995 134 V HN 0.885 nan 8.190 nan 0.000 0.424 135 L N 3.341 124.516 121.223 -0.081 0.000 2.371 135 L HA 0.638 4.978 4.340 0.000 0.000 0.262 135 L C -0.441 176.489 176.870 0.100 0.000 1.006 135 L CA -0.662 54.195 54.840 0.028 0.000 0.818 135 L CB 2.183 44.295 42.059 0.088 0.000 1.354 135 L HN 0.566 nan 8.230 nan 0.000 0.415 136 Q N 0.854 120.712 119.800 0.097 0.000 2.259 136 Q HA 0.679 5.019 4.340 0.000 0.000 0.249 136 Q C -1.525 174.548 176.000 0.121 0.000 0.914 136 Q CA -0.408 55.461 55.803 0.109 0.000 0.904 136 Q CB 1.974 30.758 28.738 0.078 0.000 1.213 136 Q HN 0.499 nan 8.270 nan 0.000 0.428 137 V N 5.252 125.236 119.914 0.118 0.000 2.888 137 V HA 0.300 4.420 4.120 0.000 0.000 0.309 137 V C -1.929 174.201 176.094 0.060 0.000 1.114 137 V CA -1.298 61.053 62.300 0.085 0.000 0.940 137 V CB 2.283 34.164 31.823 0.097 0.000 1.021 137 V HN 0.875 nan 8.190 nan 0.000 0.426 138 P HA 0.159 nan 4.420 nan 0.000 0.222 138 P C 0.003 177.319 177.300 0.026 0.000 1.153 138 P CA 0.784 63.903 63.100 0.030 0.000 0.798 138 P CB 0.685 32.395 31.700 0.017 0.000 0.796 139 A N -1.180 121.647 122.820 0.012 0.000 2.604 139 A HA 0.679 4.999 4.320 0.000 0.000 0.295 139 A C -1.276 176.304 177.584 -0.008 0.000 1.067 139 A CA -0.575 51.465 52.037 0.006 0.000 0.683 139 A CB 0.531 19.530 19.000 -0.002 0.000 1.281 139 A HN -0.008 nan 8.150 nan 0.000 0.407 140 L N -0.178 121.047 121.223 0.004 0.000 2.183 140 L HA 0.542 4.882 4.340 0.000 0.000 0.253 140 L C -0.522 176.356 176.870 0.014 0.000 1.048 140 L CA -1.067 53.782 54.840 0.016 0.000 0.890 140 L CB 1.293 43.398 42.059 0.077 0.000 1.476 140 L HN 0.786 nan 8.230 nan 0.000 0.455 141 D N 0.195 120.629 120.400 0.056 0.000 2.417 141 D HA 0.151 4.791 4.640 0.000 0.000 0.250 141 D C -0.035 176.173 176.300 -0.153 0.000 1.166 141 D CA 0.945 54.931 54.000 -0.023 0.000 0.881 141 D CB 0.584 41.394 40.800 0.016 0.000 1.164 141 D HN 0.508 nan 8.370 nan 0.000 0.467 142 Q N 1.916 121.647 119.800 -0.115 0.000 2.430 142 Q HA -0.151 4.189 4.340 0.000 0.000 0.226 142 Q C 0.896 176.844 176.000 -0.085 0.000 0.681 142 Q CA 0.572 56.299 55.803 -0.127 0.000 1.295 142 Q CB -1.694 26.908 28.738 -0.227 0.000 1.294 142 Q HN 0.941 nan 8.270 nan 0.000 0.805 143 G N 0.883 109.650 108.800 -0.055 0.000 2.198 143 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 143 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 143 G C -0.103 174.779 174.900 -0.029 0.000 1.025 143 G CA 0.574 45.657 45.100 -0.028 0.000 0.769 143 G HN 0.426 nan 8.290 nan 0.000 0.507 144 D N -0.602 119.772 120.400 -0.043 0.000 2.384 144 D HA 0.389 5.029 4.640 0.000 0.000 0.244 144 D C 2.088 178.371 176.300 -0.027 0.000 1.251 144 D CA 0.058 54.037 54.000 -0.034 0.000 0.961 144 D CB 0.441 41.235 40.800 -0.010 0.000 1.116 144 D HN 0.490 nan 8.370 nan 0.000 0.484 145 I N -1.615 118.902 120.570 -0.088 0.000 3.265 145 I HA 0.433 4.603 4.170 0.000 0.000 0.282 145 I C 0.451 176.455 176.117 -0.188 0.000 1.207 145 I CA 0.005 61.176 61.300 -0.216 0.000 1.449 145 I CB 0.309 37.969 38.000 -0.567 0.000 1.121 145 I HN 0.211 nan 8.210 nan 0.000 0.442 146 A N 0.819 123.587 122.820 -0.087 0.000 2.517 146 A HA 0.720 5.040 4.320 0.000 0.000 0.297 146 A C -1.130 176.474 177.584 0.035 0.000 1.050 146 A CA -0.399 51.625 52.037 -0.022 0.000 0.694 146 A CB 1.337 20.301 19.000 -0.059 0.000 1.277 146 A HN 0.304 nan 8.150 nan 0.000 0.400 147 E N 1.514 121.743 120.200 0.047 0.000 2.288 147 E HA 0.735 5.085 4.350 0.000 0.000 0.268 147 E C -1.653 174.946 176.600 -0.002 0.000 0.885 147 E CA -0.575 55.802 56.400 -0.039 0.000 0.767 147 E CB 1.943 31.595 29.700 -0.079 0.000 1.220 147 E HN 0.666 nan 8.360 nan 0.000 0.427 148 I N 2.374 122.880 120.570 -0.108 0.000 2.608 148 I HA 0.338 4.508 4.170 0.000 0.000 0.295 148 I C -1.562 174.509 176.117 -0.077 0.000 1.049 148 I CA -0.806 60.408 61.300 -0.144 0.000 1.063 148 I CB 1.735 39.537 38.000 -0.331 0.000 1.248 148 I HN 0.498 nan 8.210 nan 0.000 0.424 149 D N 5.773 126.144 120.400 -0.048 0.000 2.425 149 D HA 0.531 5.171 4.640 0.000 0.000 0.240 149 D C -0.228 176.048 176.300 -0.041 0.000 1.080 149 D CA 0.013 54.019 54.000 0.010 0.000 0.836 149 D CB 2.056 42.916 40.800 0.099 0.000 1.125 149 D HN 0.673 nan 8.370 nan 0.000 0.525 150 G N 0.665 109.471 108.800 0.011 0.000 2.448 150 G HA2 0.631 4.591 3.960 0.000 0.000 0.324 150 G HA3 0.631 4.591 3.960 0.000 0.000 0.324 150 G C -0.657 174.225 174.900 -0.030 0.000 1.203 150 G CA -0.471 44.587 45.100 -0.071 0.000 0.954 150 G HN 0.252 nan 8.290 nan 0.000 0.480 151 T N 0.827 115.199 114.554 -0.304 0.000 2.921 151 T HA 0.613 4.963 4.350 0.000 0.000 0.297 151 T C -1.288 173.167 174.700 -0.409 0.000 1.013 151 T CA -0.132 61.835 62.100 -0.223 0.000 0.990 151 T CB 1.105 69.862 68.868 -0.185 0.000 1.023 151 T HN 0.312 nan 8.240 nan 0.000 0.447 152 F N 1.332 121.226 119.950 -0.094 0.000 2.611 152 F HA 0.662 5.189 4.527 0.000 0.000 0.324 152 F C -0.780 175.008 175.800 -0.021 0.000 1.061 152 F CA -1.274 56.719 58.000 -0.012 0.000 0.954 152 F CB 1.541 40.537 39.000 -0.006 0.000 1.301 152 F HN 0.540 nan 8.300 nan 0.000 0.482 153 Y N 1.311 121.597 120.300 -0.024 0.000 2.327 153 Y HA 0.703 5.253 4.550 0.000 0.000 0.325 153 Y C -1.102 174.682 175.900 -0.193 0.000 0.999 153 Y CA -1.109 56.776 58.100 -0.358 0.000 1.195 153 Y CB 1.399 39.588 38.460 -0.452 0.000 1.132 153 Y HN 0.649 nan 8.280 nan 0.000 0.455 154 A N 8.241 130.743 122.820 -0.531 0.000 3.216 154 A HA 0.473 4.793 4.320 0.000 0.000 0.321 154 A C -3.032 174.280 177.584 -0.454 0.000 1.042 154 A CA -1.479 50.333 52.037 -0.376 0.000 0.838 154 A CB -0.107 18.790 19.000 -0.171 0.000 1.136 154 A HN 0.477 nan 8.150 nan 0.000 0.483 155 P HA 0.277 nan 4.420 nan 0.000 0.267 155 P C 0.735 177.895 177.300 -0.232 0.000 1.209 155 P CA 0.517 63.350 63.100 -0.445 0.000 0.763 155 P CB 0.835 32.265 31.700 -0.450 0.000 0.816 156 A N 0.000 122.727 122.820 -0.155 0.000 2.254 156 A HA 0.000 4.320 4.320 0.000 0.000 0.244 156 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 156 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486