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 1okr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDNKTYEISS AEWEVMNIIW MKKYASANNI IEEIQMQKDW SPKTIRTLIT DATA SEQUENCE RLYKKGFIDR KKDNKIFQYY SLVEESDIKY KTSKNFINKV YKGGFNSLVL DATA SEQUENCE NFVEKEDLSQ DEIEELRNIL NKK 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 D N 2.100 122.485 120.400 -0.026 0.000 2.361 2 D HA 0.134 4.775 4.640 0.001 0.000 0.239 2 D C 0.041 176.315 176.300 -0.045 0.000 1.200 2 D CA 0.145 54.127 54.000 -0.030 0.000 0.915 2 D CB 0.530 41.316 40.800 -0.023 0.000 1.170 2 D HN 0.098 nan 8.370 nan 0.000 0.444 3 N N 0.803 119.471 118.700 -0.054 0.000 2.381 3 N HA -0.056 4.685 4.740 0.001 0.000 0.241 3 N C 0.275 175.733 175.510 -0.087 0.000 1.279 3 N CA 0.128 53.137 53.050 -0.069 0.000 0.896 3 N CB 0.406 38.844 38.487 -0.083 0.000 1.118 3 N HN 0.311 nan 8.380 nan 0.000 0.438 4 K N 0.477 120.810 120.400 -0.111 0.000 2.491 4 K HA -0.043 4.277 4.320 0.001 0.000 0.279 4 K C -0.395 176.049 176.600 -0.259 0.000 1.026 4 K CA 0.444 56.603 56.287 -0.212 0.000 1.070 4 K CB 0.207 32.524 32.500 -0.306 0.000 0.887 4 K HN 0.358 nan 8.250 nan 0.000 0.481 5 T N 4.083 118.499 114.554 -0.230 0.000 2.870 5 T HA 0.153 4.503 4.350 0.001 0.000 0.300 5 T C -0.898 173.660 174.700 -0.235 0.000 0.989 5 T CA 0.274 62.289 62.100 -0.142 0.000 1.139 5 T CB 0.061 68.895 68.868 -0.056 0.000 0.920 5 T HN 0.319 nan 8.240 nan 0.000 0.537 6 Y N 0.956 121.288 120.300 0.052 0.000 2.536 6 Y HA 0.482 5.033 4.550 0.001 0.000 0.347 6 Y C 0.398 176.427 175.900 0.215 0.000 1.000 6 Y CA -1.263 56.909 58.100 0.120 0.000 1.051 6 Y CB 1.552 40.094 38.460 0.137 0.000 1.259 6 Y HN 0.467 nan 8.280 nan 0.000 0.468 7 E N 1.653 122.055 120.200 0.337 0.000 2.349 7 E HA 0.490 4.840 4.350 0.001 0.000 0.262 7 E C -1.145 175.535 176.600 0.133 0.000 1.088 7 E CA -0.110 56.422 56.400 0.221 0.000 0.899 7 E CB 0.636 30.439 29.700 0.173 0.000 1.044 7 E HN 0.416 nan 8.360 nan 0.000 0.420 8 I N 1.870 122.423 120.570 -0.028 0.000 2.436 8 I HA 0.255 4.425 4.170 0.001 0.000 0.289 8 I C 0.025 176.076 176.117 -0.111 0.000 1.010 8 I CA -0.972 60.132 61.300 -0.327 0.000 1.098 8 I CB 1.696 39.077 38.000 -1.033 0.000 1.266 8 I HN 0.417 nan 8.210 nan 0.000 0.434 9 S N 3.138 118.785 115.700 -0.087 0.000 2.632 9 S HA 0.132 4.603 4.470 0.001 0.000 0.267 9 S C 1.247 175.953 174.600 0.176 0.000 1.276 9 S CA -0.215 58.017 58.200 0.054 0.000 0.998 9 S CB 1.767 64.962 63.200 -0.008 0.000 0.953 9 S HN 0.688 nan 8.310 nan 0.000 0.547 10 S N 1.401 117.243 115.700 0.236 0.000 2.380 10 S HA -0.185 4.286 4.470 0.001 0.000 0.229 10 S C 1.969 176.728 174.600 0.266 0.000 1.043 10 S CA 1.637 60.011 58.200 0.290 0.000 1.038 10 S CB -1.170 62.136 63.200 0.176 0.000 0.872 10 S HN 1.004 nan 8.310 nan 0.000 0.456 11 A N 0.415 123.316 122.820 0.135 0.000 2.016 11 A HA 0.078 4.398 4.320 0.001 0.000 0.217 11 A C 1.904 179.554 177.584 0.110 0.000 1.162 11 A CA 1.197 53.320 52.037 0.143 0.000 0.662 11 A CB -0.486 18.360 19.000 -0.257 0.000 0.812 11 A HN 0.680 nan 8.150 nan 0.000 0.450 12 E N -1.181 119.007 120.200 -0.020 0.000 2.150 12 E HA -0.211 4.139 4.350 0.001 0.000 0.193 12 E C 1.577 178.088 176.600 -0.148 0.000 0.985 12 E CA 1.089 57.401 56.400 -0.147 0.000 0.814 12 E CB -0.201 29.323 29.700 -0.293 0.000 0.752 12 E HN 0.867 nan 8.360 nan 0.000 0.466 13 W N 1.058 122.331 121.300 -0.044 0.000 2.402 13 W HA -0.119 4.541 4.660 0.000 0.000 0.286 13 W C 2.252 178.777 176.519 0.011 0.000 1.221 13 W CA 0.606 57.940 57.345 -0.019 0.000 1.257 13 W CB 0.083 29.559 29.460 0.027 0.000 1.120 13 W HN 0.082 nan 8.180 nan 0.000 0.551 14 E N 0.036 120.401 120.200 0.275 0.000 2.110 14 E HA -0.193 4.157 4.350 0.001 0.000 0.193 14 E C 2.024 178.682 176.600 0.098 0.000 0.988 14 E CA 1.568 58.082 56.400 0.189 0.000 0.804 14 E CB -0.281 29.553 29.700 0.224 0.000 0.745 14 E HN -0.007 nan 8.360 nan 0.000 0.458 15 V N 0.336 120.280 119.914 0.051 0.000 2.453 15 V HA -0.228 3.892 4.120 0.001 0.000 0.247 15 V C 2.158 178.156 176.094 -0.160 0.000 1.048 15 V CA 1.301 63.571 62.300 -0.050 0.000 1.049 15 V CB -0.298 31.471 31.823 -0.089 0.000 0.672 15 V HN 0.376 nan 8.190 nan 0.000 0.457 16 M N -0.208 119.236 119.600 -0.260 0.000 2.200 16 M HA -0.044 4.437 4.480 0.001 0.000 0.265 16 M C 2.013 178.015 176.300 -0.497 0.000 1.066 16 M CA 1.264 56.176 55.300 -0.646 0.000 1.127 16 M CB -1.349 30.666 32.600 -0.975 0.000 1.379 16 M HN 0.355 nan 8.290 nan 0.000 0.420 17 N N 0.771 119.496 118.700 0.041 0.000 2.289 17 N HA -0.038 4.703 4.740 0.001 0.000 0.184 17 N C 1.739 177.360 175.510 0.185 0.000 1.016 17 N CA 1.047 54.305 53.050 0.345 0.000 0.872 17 N CB -0.151 38.540 38.487 0.341 0.000 0.973 17 N HN 0.394 nan 8.380 nan 0.000 0.433 18 I N 0.520 121.124 120.570 0.056 0.000 2.277 18 I HA -0.148 4.023 4.170 0.001 0.000 0.243 18 I C 2.010 178.145 176.117 0.029 0.000 1.094 18 I CA 0.563 61.888 61.300 0.042 0.000 1.393 18 I CB -0.085 37.921 38.000 0.010 0.000 1.078 18 I HN -0.008 nan 8.210 nan 0.000 0.417 19 I N 0.000 120.530 120.570 -0.068 0.000 2.151 19 I HA -0.335 3.835 4.170 0.001 0.000 0.243 19 I C 2.368 178.486 176.117 0.002 0.000 1.080 19 I CA 1.605 62.849 61.300 -0.092 0.000 1.339 19 I CB -0.433 37.420 38.000 -0.246 0.000 1.039 19 I HN 0.387 nan 8.210 nan 0.000 0.409 20 W N 0.308 121.632 121.300 0.041 0.000 2.358 20 W HA -0.196 4.464 4.660 0.001 0.000 0.303 20 W C 2.581 179.117 176.519 0.029 0.000 1.208 20 W CA 1.011 58.376 57.345 0.034 0.000 1.274 20 W CB -0.864 28.625 29.460 0.050 0.000 1.138 20 W HN 0.237 nan 8.180 nan 0.000 0.515 21 M N 0.642 120.394 119.600 0.252 0.000 2.132 21 M HA -0.187 4.293 4.480 0.001 0.000 0.263 21 M C 1.676 178.045 176.300 0.116 0.000 1.065 21 M CA 1.782 57.175 55.300 0.154 0.000 1.122 21 M CB -0.213 32.461 32.600 0.122 0.000 1.365 21 M HN -0.199 nan 8.290 nan 0.000 0.411 22 K N -0.437 120.028 120.400 0.108 0.000 2.379 22 K HA 0.013 4.333 4.320 0.001 0.000 0.194 22 K C 1.133 177.794 176.600 0.102 0.000 1.031 22 K CA 0.222 56.568 56.287 0.100 0.000 1.037 22 K CB 0.394 32.953 32.500 0.098 0.000 0.824 22 K HN 0.338 nan 8.250 nan 0.000 0.516 23 K N -0.287 120.157 120.400 0.072 0.000 9.641 23 K HA -0.273 4.047 4.320 0.001 0.000 0.509 23 K C -0.783 175.697 176.600 -0.200 0.000 0.371 23 K CA 1.872 58.133 56.287 -0.044 0.000 1.955 23 K CB -0.795 31.683 32.500 -0.037 0.000 0.718 23 K HN 0.133 nan 8.250 nan 0.000 1.078 24 Y N -0.266 120.107 120.300 0.121 0.000 2.350 24 Y HA 0.644 5.195 4.550 0.001 0.000 0.338 24 Y C -0.093 175.882 175.900 0.125 0.000 0.961 24 Y CA -0.151 58.031 58.100 0.136 0.000 1.100 24 Y CB 2.406 40.920 38.460 0.089 0.000 1.179 24 Y HN 0.309 nan 8.280 nan 0.000 0.454 25 A N 1.840 124.841 122.820 0.300 0.000 2.455 25 A HA 0.707 5.028 4.320 0.001 0.000 0.300 25 A C -0.486 177.268 177.584 0.284 0.000 1.040 25 A CA -0.769 51.404 52.037 0.225 0.000 0.697 25 A CB 0.921 20.008 19.000 0.144 0.000 1.265 25 A HN 0.704 nan 8.150 nan 0.000 0.407 26 S N 1.294 117.130 115.700 0.227 0.000 2.624 26 S HA 0.548 5.018 4.470 0.001 0.000 0.263 26 S C 1.462 176.195 174.600 0.222 0.000 1.287 26 S CA 0.019 58.381 58.200 0.269 0.000 0.990 26 S CB 1.184 64.488 63.200 0.173 0.000 0.950 26 S HN 1.956 nan 8.310 nan 0.000 0.561 27 A N 1.904 124.870 122.820 0.244 0.000 1.903 27 A HA -0.212 4.108 4.320 0.001 0.000 0.219 27 A C 2.110 179.725 177.584 0.053 0.000 1.191 27 A CA 2.082 54.165 52.037 0.076 0.000 0.638 27 A CB -1.334 17.723 19.000 0.095 0.000 0.823 27 A HN 0.849 nan 8.150 nan 0.000 0.451 28 N N 0.137 118.881 118.700 0.074 0.000 2.120 28 N HA -0.131 4.610 4.740 0.001 0.000 0.188 28 N C 1.507 177.043 175.510 0.043 0.000 1.024 28 N CA 1.588 54.668 53.050 0.050 0.000 0.852 28 N CB -0.814 37.702 38.487 0.047 0.000 1.003 28 N HN 0.711 nan 8.380 nan 0.000 0.424 29 N N 0.386 119.121 118.700 0.059 0.000 2.137 29 N HA -0.092 4.649 4.740 0.001 0.000 0.190 29 N C 1.632 177.161 175.510 0.033 0.000 1.017 29 N CA 0.851 53.932 53.050 0.052 0.000 0.859 29 N CB -0.029 38.504 38.487 0.076 0.000 1.002 29 N HN 0.237 nan 8.380 nan 0.000 0.428 30 I N 0.378 120.963 120.570 0.025 0.000 2.339 30 I HA -0.132 4.038 4.170 0.001 0.000 0.245 30 I C 1.969 178.083 176.117 -0.004 0.000 1.096 30 I CA 0.516 61.816 61.300 -0.001 0.000 1.408 30 I CB -0.080 37.898 38.000 -0.037 0.000 1.092 30 I HN 0.089 nan 8.210 nan 0.000 0.423 31 I N 1.263 121.834 120.570 0.002 0.000 2.087 31 I HA -0.406 3.765 4.170 0.001 0.000 0.240 31 I C 2.727 178.841 176.117 -0.006 0.000 1.054 31 I CA 2.385 63.690 61.300 0.008 0.000 1.311 31 I CB -0.548 37.461 38.000 0.016 0.000 1.024 31 I HN 0.397 nan 8.210 nan 0.000 0.402 32 E N 0.859 121.058 120.200 -0.002 0.000 2.058 32 E HA -0.274 4.077 4.350 0.001 0.000 0.194 32 E C 1.928 178.513 176.600 -0.025 0.000 0.997 32 E CA 1.396 57.790 56.400 -0.010 0.000 0.801 32 E CB -0.365 29.336 29.700 0.001 0.000 0.746 32 E HN 0.453 nan 8.360 nan 0.000 0.450 33 E N 0.734 120.922 120.200 -0.020 0.000 2.077 33 E HA -0.138 4.213 4.350 0.001 0.000 0.193 33 E C 2.281 178.840 176.600 -0.069 0.000 0.989 33 E CA 1.001 57.383 56.400 -0.030 0.000 0.800 33 E CB -0.187 29.506 29.700 -0.012 0.000 0.746 33 E HN 0.472 nan 8.360 nan 0.000 0.452 34 I N 1.236 121.756 120.570 -0.084 0.000 2.226 34 I HA -0.286 3.885 4.170 0.001 0.000 0.245 34 I C 2.473 178.442 176.117 -0.246 0.000 1.100 34 I CA 1.079 62.276 61.300 -0.172 0.000 1.374 34 I CB -0.159 37.765 38.000 -0.126 0.000 1.057 34 I HN 0.094 nan 8.210 nan 0.000 0.413 35 Q N -0.069 119.636 119.800 -0.160 0.000 2.291 35 Q HA -0.168 4.172 4.340 0.001 0.000 0.205 35 Q C 2.264 178.185 176.000 -0.132 0.000 0.970 35 Q CA 1.103 56.819 55.803 -0.147 0.000 0.876 35 Q CB -0.068 28.628 28.738 -0.070 0.000 0.935 35 Q HN 0.572 nan 8.270 nan 0.000 0.455 36 M N 0.052 119.586 119.600 -0.110 0.000 2.108 36 M HA -0.184 4.296 4.480 0.001 0.000 0.261 36 M C 1.558 177.792 176.300 -0.110 0.000 1.066 36 M CA 1.409 56.656 55.300 -0.088 0.000 1.107 36 M CB -0.274 32.287 32.600 -0.065 0.000 1.356 36 M HN 0.150 nan 8.290 nan 0.000 0.406 37 Q N -0.269 119.434 119.800 -0.161 0.000 2.396 37 Q HA 0.221 4.562 4.340 0.001 0.000 0.220 37 Q C 0.145 175.989 176.000 -0.261 0.000 0.900 37 Q CA 0.697 56.393 55.803 -0.178 0.000 0.925 37 Q CB 0.688 29.323 28.738 -0.172 0.000 1.065 37 Q HN 0.282 nan 8.270 nan 0.000 0.535 38 K N 0.852 121.004 120.400 -0.413 0.000 2.426 38 K HA 0.227 4.547 4.320 0.001 0.000 0.251 38 K C -1.058 175.244 176.600 -0.497 0.000 0.941 38 K CA -0.541 55.350 56.287 -0.660 0.000 0.808 38 K CB 1.862 33.411 32.500 -1.584 0.000 1.265 38 K HN -0.192 nan 8.250 nan 0.000 0.432 39 D N 2.442 122.668 120.400 -0.291 0.000 2.639 39 D HA 0.148 4.788 4.640 0.001 0.000 0.233 39 D C -0.999 175.436 176.300 0.226 0.000 1.161 39 D CA -0.276 53.704 54.000 -0.034 0.000 1.003 39 D CB 0.096 40.922 40.800 0.042 0.000 1.034 39 D HN 0.184 nan 8.370 nan 0.000 0.514 40 W N 1.248 122.546 121.300 -0.004 0.000 2.689 40 W HA 0.376 5.036 4.660 0.001 0.000 0.340 40 W C 0.581 177.094 176.519 -0.010 0.000 1.060 40 W CA -1.508 55.832 57.345 -0.008 0.000 1.218 40 W CB 0.440 29.893 29.460 -0.012 0.000 1.410 40 W HN 0.087 nan 8.180 nan 0.000 0.528 41 S N 1.270 117.106 115.700 0.227 0.000 2.614 41 S HA 0.308 4.779 4.470 0.001 0.000 0.265 41 S C -1.714 172.949 174.600 0.105 0.000 1.303 41 S CA -0.815 57.457 58.200 0.121 0.000 1.000 41 S CB 1.693 64.939 63.200 0.076 0.000 0.935 41 S HN 0.159 nan 8.310 nan 0.000 0.551 42 P HA -0.167 nan 4.420 nan 0.000 0.216 42 P C 1.494 178.814 177.300 0.033 0.000 1.157 42 P CA 1.430 64.557 63.100 0.045 0.000 0.880 42 P CB 0.021 31.741 31.700 0.032 0.000 0.791 43 K N -0.970 119.446 120.400 0.026 0.000 2.044 43 K HA -0.159 4.162 4.320 0.001 0.000 0.210 43 K C 2.003 178.603 176.600 0.000 0.000 1.049 43 K CA 2.058 58.351 56.287 0.010 0.000 0.927 43 K CB -0.688 31.816 32.500 0.006 0.000 0.713 43 K HN 0.046 nan 8.250 nan 0.000 0.443 44 T N 1.246 115.808 114.554 0.015 0.000 2.708 44 T HA -0.102 4.249 4.350 0.001 0.000 0.266 44 T C 1.823 176.520 174.700 -0.005 0.000 1.037 44 T CA 1.562 63.653 62.100 -0.015 0.000 1.146 44 T CB -0.123 68.744 68.868 -0.002 0.000 0.865 44 T HN 0.190 nan 8.240 nan 0.000 0.435 45 I N 0.409 121.017 120.570 0.063 0.000 2.286 45 I HA -0.129 4.042 4.170 0.001 0.000 0.248 45 I C 2.707 178.810 176.117 -0.024 0.000 1.115 45 I CA 1.251 62.591 61.300 0.067 0.000 1.392 45 I CB -0.256 37.807 38.000 0.104 0.000 1.065 45 I HN 0.086 nan 8.210 nan 0.000 0.418 46 R N -0.225 120.254 120.500 -0.035 0.000 2.115 46 R HA -0.099 4.241 4.340 0.001 0.000 0.230 46 R C 2.292 178.542 176.300 -0.084 0.000 1.111 46 R CA 1.569 57.625 56.100 -0.073 0.000 0.976 46 R CB -0.453 29.824 30.300 -0.038 0.000 0.870 46 R HN 0.299 nan 8.270 nan 0.000 0.445 47 T N 1.424 115.939 114.554 -0.064 0.000 2.788 47 T HA -0.075 4.275 4.350 0.001 0.000 0.268 47 T C 1.772 176.416 174.700 -0.093 0.000 1.044 47 T CA 1.058 63.116 62.100 -0.071 0.000 1.139 47 T CB -0.047 68.781 68.868 -0.067 0.000 0.867 47 T HN 0.117 nan 8.240 nan 0.000 0.454 48 L N 0.045 121.206 121.223 -0.103 0.000 2.056 48 L HA 0.030 4.371 4.340 0.001 0.000 0.207 48 L C 2.349 179.133 176.870 -0.143 0.000 1.078 48 L CA 1.010 55.779 54.840 -0.118 0.000 0.749 48 L CB -0.509 41.492 42.059 -0.096 0.000 0.901 48 L HN 0.246 nan 8.230 nan 0.000 0.433 49 I N -0.525 119.936 120.570 -0.182 0.000 2.142 49 I HA -0.299 3.872 4.170 0.001 0.000 0.240 49 I C 2.546 178.540 176.117 -0.205 0.000 1.078 49 I CA 1.643 62.766 61.300 -0.296 0.000 1.343 49 I CB -0.566 37.142 38.000 -0.487 0.000 1.046 49 I HN 0.234 nan 8.210 nan 0.000 0.405 50 T N 0.247 114.716 114.554 -0.141 0.000 2.665 50 T HA -0.278 4.073 4.350 0.001 0.000 0.268 50 T C 2.008 176.712 174.700 0.006 0.000 1.035 50 T CA 1.684 63.768 62.100 -0.027 0.000 1.151 50 T CB -0.355 68.495 68.868 -0.029 0.000 0.862 50 T HN 0.300 nan 8.240 nan 0.000 0.438 51 R N 0.474 120.938 120.500 -0.060 0.000 2.083 51 R HA -0.041 4.299 4.340 0.001 0.000 0.237 51 R C 2.432 178.667 176.300 -0.108 0.000 1.137 51 R CA 1.315 57.357 56.100 -0.097 0.000 0.951 51 R CB -0.452 29.777 30.300 -0.117 0.000 0.851 51 R HN 0.373 nan 8.270 nan 0.000 0.434 52 L N -0.501 120.676 121.223 -0.077 0.000 2.046 52 L HA -0.214 4.126 4.340 0.001 0.000 0.208 52 L C 2.449 179.332 176.870 0.022 0.000 1.077 52 L CA 1.359 56.188 54.840 -0.018 0.000 0.747 52 L CB -0.698 41.316 42.059 -0.075 0.000 0.896 52 L HN 0.277 nan 8.230 nan 0.000 0.432 53 Y N 1.304 121.536 120.300 -0.113 0.000 2.114 53 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 53 Y C 2.569 178.394 175.900 -0.125 0.000 1.143 53 Y CA 1.517 59.558 58.100 -0.097 0.000 1.135 53 Y CB -0.167 38.260 38.460 -0.055 0.000 0.980 53 Y HN -0.009 nan 8.280 nan 0.000 0.499 54 K N 0.282 120.595 120.400 -0.145 0.000 2.152 54 K HA -0.182 4.138 4.320 0.001 0.000 0.206 54 K C 1.893 178.316 176.600 -0.295 0.000 1.048 54 K CA 1.692 57.829 56.287 -0.251 0.000 0.933 54 K CB -0.237 32.183 32.500 -0.134 0.000 0.721 54 K HN 0.412 nan 8.250 nan 0.000 0.447 55 K N -0.582 119.616 120.400 -0.337 0.000 2.366 55 K HA -0.019 4.301 4.320 0.001 0.000 0.198 55 K C 1.092 177.409 176.600 -0.473 0.000 1.044 55 K CA 0.664 56.644 56.287 -0.511 0.000 0.973 55 K CB 0.330 32.469 32.500 -0.601 0.000 0.767 55 K HN 0.392 nan 8.250 nan 0.000 0.475 56 G N 0.443 109.015 108.800 -0.380 0.000 2.176 56 G HA2 -0.258 3.703 3.960 0.001 0.000 0.232 56 G HA3 -0.258 3.703 3.960 0.001 0.000 0.232 56 G C 0.650 175.370 174.900 -0.301 0.000 0.986 56 G CA -0.153 44.739 45.100 -0.346 0.000 0.643 56 G HN 0.291 nan 8.290 nan 0.000 0.522 57 F N 0.890 120.760 119.950 -0.134 0.000 2.407 57 F HA 0.351 4.879 4.527 0.001 0.000 0.299 57 F C 1.656 177.374 175.800 -0.137 0.000 1.097 57 F CA 1.243 59.168 58.000 -0.125 0.000 1.422 57 F CB 0.171 39.060 39.000 -0.186 0.000 1.067 57 F HN 0.445 nan 8.300 nan 0.000 0.539 58 I N -4.325 116.257 120.570 0.021 0.000 2.994 58 I HA 0.566 4.736 4.170 0.001 0.000 0.306 58 I C -1.350 174.723 176.117 -0.074 0.000 1.195 58 I CA -0.952 60.312 61.300 -0.060 0.000 1.001 58 I CB 2.295 40.283 38.000 -0.021 0.000 1.244 58 I HN -0.371 nan 8.210 nan 0.000 0.437 59 D N 1.596 121.763 120.400 -0.389 0.000 2.758 59 D HA 0.664 5.305 4.640 0.001 0.000 0.279 59 D C -1.463 174.516 176.300 -0.534 0.000 1.111 59 D CA -0.501 53.276 54.000 -0.372 0.000 1.109 59 D CB 2.623 43.124 40.800 -0.498 0.000 1.428 59 D HN 0.796 nan 8.370 nan 0.000 0.586 60 R N -0.222 120.107 120.500 -0.286 0.000 2.604 60 R HA 0.679 5.019 4.340 0.001 0.000 0.270 60 R C -1.142 175.247 176.300 0.149 0.000 1.052 60 R CA -0.968 54.999 56.100 -0.222 0.000 0.902 60 R CB 1.631 31.342 30.300 -0.982 0.000 1.233 60 R HN 0.006 nan 8.270 nan 0.000 0.455 61 K N 1.175 121.731 120.400 0.259 0.000 2.259 61 K HA 0.358 4.678 4.320 0.001 0.000 0.252 61 K C -1.021 175.675 176.600 0.161 0.000 0.936 61 K CA -0.990 55.415 56.287 0.197 0.000 0.810 61 K CB 2.317 34.872 32.500 0.092 0.000 1.143 61 K HN 0.410 nan 8.250 nan 0.000 0.427 62 K N 2.928 123.404 120.400 0.127 0.000 2.257 62 K HA 0.040 4.361 4.320 0.001 0.000 0.270 62 K C -0.952 175.623 176.600 -0.042 0.000 1.098 62 K CA -0.297 56.001 56.287 0.018 0.000 0.943 62 K CB 0.344 32.792 32.500 -0.085 0.000 1.316 62 K HN 0.576 nan 8.250 nan 0.000 0.447 63 D N 3.679 124.047 120.400 -0.055 0.000 2.210 63 D HA 0.060 4.701 4.640 0.001 0.000 0.249 63 D C 0.319 176.577 176.300 -0.071 0.000 1.078 63 D CA 0.070 54.024 54.000 -0.077 0.000 0.875 63 D CB 0.859 41.596 40.800 -0.106 0.000 1.175 63 D HN 0.640 nan 8.370 nan 0.000 0.440 64 N N 2.901 121.561 118.700 -0.067 0.000 1.192 64 N HA -0.315 4.426 4.740 0.001 0.000 0.127 64 N C -0.525 174.934 175.510 -0.085 0.000 0.811 64 N CA 1.863 54.875 53.050 -0.064 0.000 0.897 64 N CB -0.540 37.916 38.487 -0.052 0.000 1.110 64 N HN 0.578 nan 8.380 nan 0.000 0.573 65 K N 0.732 121.075 120.400 -0.096 0.000 3.109 65 K HA 0.521 4.841 4.320 0.001 0.000 0.214 65 K C -0.993 175.494 176.600 -0.188 0.000 1.196 65 K CA -0.022 56.179 56.287 -0.143 0.000 1.115 65 K CB -0.275 32.155 32.500 -0.118 0.000 1.103 65 K HN 0.366 nan 8.250 nan 0.000 0.467 66 I N 1.654 122.118 120.570 -0.176 0.000 2.529 66 I HA 0.229 4.400 4.170 0.001 0.000 0.284 66 I C -0.584 175.487 176.117 -0.076 0.000 1.088 66 I CA -0.810 60.415 61.300 -0.126 0.000 1.062 66 I CB 1.394 39.371 38.000 -0.038 0.000 1.218 66 I HN 0.100 nan 8.210 nan 0.000 0.442 67 F N 5.510 125.422 119.950 -0.063 0.000 2.623 67 F HA 0.014 4.541 4.527 0.001 0.000 0.383 67 F C 0.818 176.538 175.800 -0.133 0.000 1.077 67 F CA 0.223 58.126 58.000 -0.163 0.000 1.268 67 F CB 0.432 39.284 39.000 -0.246 0.000 1.053 67 F HN 0.351 nan 8.300 nan 0.000 0.571 68 Q N 4.627 124.468 119.800 0.068 0.000 2.330 68 Q HA 0.297 4.638 4.340 0.001 0.000 0.269 68 Q C -1.382 174.687 176.000 0.114 0.000 1.022 68 Q CA -0.818 55.065 55.803 0.134 0.000 0.796 68 Q CB 2.446 31.278 28.738 0.156 0.000 1.271 68 Q HN 0.538 nan 8.270 nan 0.000 0.450 69 Y N 2.003 122.440 120.300 0.229 0.000 2.352 69 Y HA 0.399 4.949 4.550 0.001 0.000 0.326 69 Y C -0.166 175.868 175.900 0.225 0.000 1.166 69 Y CA -0.443 57.735 58.100 0.130 0.000 1.182 69 Y CB 0.958 39.405 38.460 -0.022 0.000 1.216 69 Y HN 0.478 nan 8.280 nan 0.000 0.474 70 Y N -1.544 118.834 120.300 0.130 0.000 2.597 70 Y HA 0.607 5.157 4.550 0.001 0.000 0.340 70 Y C -0.587 175.306 175.900 -0.011 0.000 1.097 70 Y CA -1.772 56.306 58.100 -0.037 0.000 1.037 70 Y CB 0.934 39.281 38.460 -0.189 0.000 1.305 70 Y HN 0.442 nan 8.280 nan 0.000 0.463 71 S N 1.469 117.194 115.700 0.041 0.000 2.564 71 S HA 0.296 4.766 4.470 0.001 0.000 0.278 71 S C 0.333 175.008 174.600 0.125 0.000 1.333 71 S CA -0.534 57.682 58.200 0.026 0.000 1.048 71 S CB 0.126 63.391 63.200 0.109 0.000 0.900 71 S HN 0.786 nan 8.310 nan 0.000 0.505 72 L N 4.439 125.712 121.223 0.082 0.000 2.640 72 L HA 0.369 4.709 4.340 0.001 0.000 0.230 72 L C -0.261 176.710 176.870 0.169 0.000 1.123 72 L CA -0.014 54.891 54.840 0.108 0.000 0.900 72 L CB 0.702 42.773 42.059 0.019 0.000 1.146 72 L HN 0.372 nan 8.230 nan 0.000 0.484 73 V N 0.243 120.311 119.914 0.256 0.000 2.656 73 V HA 0.221 4.342 4.120 0.001 0.000 0.307 73 V C -0.432 175.875 176.094 0.356 0.000 1.051 73 V CA -0.728 61.756 62.300 0.307 0.000 0.893 73 V CB 2.694 34.768 31.823 0.418 0.000 0.999 73 V HN 0.097 nan 8.190 nan 0.000 0.426 74 E N 3.330 123.667 120.200 0.228 0.000 2.324 74 E HA 0.058 4.408 4.350 0.001 0.000 0.271 74 E C 1.080 177.707 176.600 0.045 0.000 1.028 74 E CA 0.569 57.050 56.400 0.134 0.000 0.890 74 E CB 1.085 30.827 29.700 0.069 0.000 1.004 74 E HN 0.732 nan 8.360 nan 0.000 0.431 75 E N 2.849 122.913 120.200 -0.227 0.000 2.085 75 E HA -0.251 4.099 4.350 0.001 0.000 0.194 75 E C 1.168 177.512 176.600 -0.427 0.000 0.994 75 E CA 1.770 57.689 56.400 -0.801 0.000 0.801 75 E CB 0.012 28.865 29.700 -1.411 0.000 0.743 75 E HN 0.661 nan 8.360 nan 0.000 0.453 76 S N 0.065 115.616 115.700 -0.247 0.000 2.414 76 S HA -0.091 4.379 4.470 0.001 0.000 0.227 76 S C 1.530 176.114 174.600 -0.027 0.000 1.022 76 S CA 0.854 58.968 58.200 -0.144 0.000 0.958 76 S CB -0.057 63.062 63.200 -0.136 0.000 0.797 76 S HN 0.220 nan 8.310 nan 0.000 0.493 77 D N 1.717 122.120 120.400 0.006 0.000 2.097 77 D HA -0.013 4.628 4.640 0.001 0.000 0.195 77 D C 1.848 178.258 176.300 0.183 0.000 0.989 77 D CA 0.892 54.952 54.000 0.099 0.000 0.827 77 D CB -0.402 40.453 40.800 0.093 0.000 0.966 77 D HN 0.407 nan 8.370 nan 0.000 0.456 78 I N 1.260 121.937 120.570 0.179 0.000 2.252 78 I HA -0.188 3.983 4.170 0.001 0.000 0.245 78 I C 1.841 178.141 176.117 0.305 0.000 1.102 78 I CA 1.415 62.875 61.300 0.266 0.000 1.385 78 I CB -0.078 38.122 38.000 0.333 0.000 1.064 78 I HN -0.165 nan 8.210 nan 0.000 0.414 79 K N -0.951 119.585 120.400 0.226 0.000 2.148 79 K HA -0.217 4.104 4.320 0.001 0.000 0.204 79 K C 2.159 178.829 176.600 0.116 0.000 1.050 79 K CA 1.635 58.005 56.287 0.139 0.000 0.942 79 K CB -0.420 32.058 32.500 -0.037 0.000 0.724 79 K HN 0.398 nan 8.250 nan 0.000 0.446 80 Y N 2.187 122.490 120.300 0.006 0.000 2.133 80 Y HA -0.207 4.344 4.550 0.000 0.000 0.287 80 Y C 2.274 178.196 175.900 0.037 0.000 1.134 80 Y CA 1.527 59.620 58.100 -0.011 0.000 1.133 80 Y CB -0.125 38.315 38.460 -0.033 0.000 0.987 80 Y HN -0.163 nan 8.280 nan 0.000 0.502 81 K N -0.573 119.845 120.400 0.030 0.000 2.044 81 K HA -0.208 4.112 4.320 0.001 0.000 0.210 81 K C 1.886 178.493 176.600 0.012 0.000 1.049 81 K CA 2.277 58.547 56.287 -0.029 0.000 0.927 81 K CB -0.405 32.168 32.500 0.121 0.000 0.713 81 K HN 0.409 nan 8.250 nan 0.000 0.443 82 T N 0.406 115.032 114.554 0.121 0.000 2.746 82 T HA -0.098 4.253 4.350 0.001 0.000 0.267 82 T C 2.045 176.810 174.700 0.108 0.000 1.039 82 T CA 1.599 63.803 62.100 0.173 0.000 1.142 82 T CB -0.213 68.825 68.868 0.283 0.000 0.866 82 T HN 0.226 nan 8.240 nan 0.000 0.444 83 S N 0.829 116.545 115.700 0.027 0.000 2.359 83 S HA -0.084 4.387 4.470 0.001 0.000 0.224 83 S C 2.105 176.734 174.600 0.049 0.000 1.035 83 S CA 1.056 59.278 58.200 0.037 0.000 1.018 83 S CB -0.183 63.007 63.200 -0.015 0.000 0.876 83 S HN 0.460 nan 8.310 nan 0.000 0.448 84 K N 1.063 121.378 120.400 -0.141 0.000 2.026 84 K HA -0.084 4.237 4.320 0.001 0.000 0.208 84 K C 1.878 178.475 176.600 -0.006 0.000 1.048 84 K CA 1.552 57.752 56.287 -0.145 0.000 0.929 84 K CB -0.397 31.890 32.500 -0.354 0.000 0.713 84 K HN 0.413 nan 8.250 nan 0.000 0.439 85 N N 0.089 118.808 118.700 0.032 0.000 2.104 85 N HA -0.201 4.539 4.740 0.001 0.000 0.190 85 N C 1.726 177.303 175.510 0.112 0.000 1.024 85 N CA 1.186 54.280 53.050 0.073 0.000 0.853 85 N CB -0.211 38.337 38.487 0.102 0.000 1.008 85 N HN 0.117 nan 8.380 nan 0.000 0.424 86 F N 1.503 121.479 119.950 0.042 0.000 2.206 86 F HA 0.053 4.580 4.527 0.001 0.000 0.298 86 F C 1.848 177.714 175.800 0.110 0.000 1.090 86 F CA 0.873 58.914 58.000 0.068 0.000 1.323 86 F CB -0.050 38.990 39.000 0.068 0.000 1.028 86 F HN -0.054 nan 8.300 nan 0.000 0.492 87 I N 0.520 121.190 120.570 0.168 0.000 2.252 87 I HA -0.305 3.865 4.170 0.001 0.000 0.245 87 I C 2.101 178.248 176.117 0.050 0.000 1.102 87 I CA 1.254 62.650 61.300 0.160 0.000 1.385 87 I CB -0.608 37.519 38.000 0.212 0.000 1.064 87 I HN 0.196 nan 8.210 nan 0.000 0.414 88 N N 0.879 119.591 118.700 0.020 0.000 2.289 88 N HA -0.219 4.521 4.740 0.001 0.000 0.184 88 N C 1.839 177.314 175.510 -0.059 0.000 1.016 88 N CA 1.065 54.112 53.050 -0.006 0.000 0.872 88 N CB -0.028 38.460 38.487 0.002 0.000 0.973 88 N HN 0.438 nan 8.380 nan 0.000 0.433 89 K N 1.029 121.358 120.400 -0.120 0.000 2.076 89 K HA 0.001 4.321 4.320 0.001 0.000 0.204 89 K C 1.742 178.190 176.600 -0.253 0.000 1.051 89 K CA 0.831 57.023 56.287 -0.159 0.000 0.949 89 K CB 0.247 32.654 32.500 -0.154 0.000 0.726 89 K HN -0.128 nan 8.250 nan 0.000 0.443 90 V N -0.109 119.549 119.914 -0.426 0.000 2.672 90 V HA -0.024 4.096 4.120 0.001 0.000 0.242 90 V C 0.946 176.713 176.094 -0.546 0.000 1.059 90 V CA 0.780 62.729 62.300 -0.585 0.000 1.081 90 V CB -0.172 31.074 31.823 -0.962 0.000 0.752 90 V HN 0.233 nan 8.190 nan 0.000 0.472 91 Y N 0.775 120.968 120.300 -0.178 0.000 2.555 91 Y HA 0.258 4.809 4.550 0.001 0.000 0.259 91 Y C 1.232 177.101 175.900 -0.051 0.000 1.179 91 Y CA -0.637 57.410 58.100 -0.088 0.000 1.230 91 Y CB -0.249 38.179 38.460 -0.053 0.000 1.146 91 Y HN 0.365 nan 8.280 nan 0.000 0.526 92 K N -1.720 118.694 120.400 0.025 0.000 3.529 92 K HA -0.277 4.044 4.320 0.001 0.000 0.313 92 K C 1.113 177.739 176.600 0.044 0.000 1.316 92 K CA 1.261 57.562 56.287 0.023 0.000 0.988 92 K CB -2.253 30.260 32.500 0.022 0.000 1.252 92 K HN 0.536 nan 8.250 nan 0.000 0.438 93 G N -1.151 107.693 108.800 0.073 0.000 2.184 93 G HA2 -0.086 3.874 3.960 0.001 0.000 0.206 93 G HA3 -0.086 3.874 3.960 0.001 0.000 0.206 93 G C 0.362 175.320 174.900 0.097 0.000 0.995 93 G CA -0.084 45.059 45.100 0.071 0.000 0.651 93 G HN 1.085 nan 8.290 nan 0.000 0.511 94 G N 0.243 109.109 108.800 0.110 0.000 2.448 94 G HA2 0.498 4.458 3.960 0.001 0.000 0.309 94 G HA3 0.498 4.458 3.960 0.001 0.000 0.309 94 G C 0.629 175.576 174.900 0.077 0.000 1.027 94 G CA 0.266 45.423 45.100 0.095 0.000 1.104 94 G HN 0.479 nan 8.290 nan 0.000 0.428 95 F N 3.878 123.805 119.950 -0.038 0.000 2.120 95 F HA -0.234 4.293 4.527 0.001 0.000 0.300 95 F C 2.105 177.838 175.800 -0.111 0.000 1.095 95 F CA 2.005 59.957 58.000 -0.079 0.000 1.249 95 F CB -0.123 38.857 39.000 -0.033 0.000 0.995 95 F HN 0.497 nan 8.300 nan 0.000 0.480 96 N N -0.164 118.472 118.700 -0.107 0.000 2.137 96 N HA -0.200 4.540 4.740 0.001 0.000 0.190 96 N C 1.919 177.280 175.510 -0.248 0.000 1.017 96 N CA 1.748 54.676 53.050 -0.202 0.000 0.859 96 N CB -0.675 37.786 38.487 -0.042 0.000 1.002 96 N HN 0.217 nan 8.380 nan 0.000 0.428 97 S N 0.407 115.992 115.700 -0.191 0.000 2.383 97 S HA -0.013 4.458 4.470 0.001 0.000 0.227 97 S C 1.804 176.145 174.600 -0.431 0.000 1.026 97 S CA 0.452 58.550 58.200 -0.169 0.000 0.981 97 S CB -0.307 62.909 63.200 0.027 0.000 0.818 97 S HN 0.318 nan 8.310 nan 0.000 0.472 98 L N 1.581 122.305 121.223 -0.832 0.000 2.017 98 L HA -0.098 4.243 4.340 0.001 0.000 0.208 98 L C 2.132 178.698 176.870 -0.507 0.000 1.073 98 L CA 1.285 55.483 54.840 -1.070 0.000 0.745 98 L CB -0.365 41.150 42.059 -0.907 0.000 0.894 98 L HN 0.138 nan 8.230 nan 0.000 0.432 99 V N 0.038 119.612 119.914 -0.567 0.000 2.287 99 V HA -0.315 3.805 4.120 0.001 0.000 0.248 99 V C 2.460 178.457 176.094 -0.162 0.000 1.053 99 V CA 1.849 63.906 62.300 -0.405 0.000 1.027 99 V CB -0.649 30.849 31.823 -0.542 0.000 0.646 99 V HN 0.458 nan 8.190 nan 0.000 0.447 100 L N 1.172 122.296 121.223 -0.164 0.000 1.989 100 L HA -0.234 4.106 4.340 0.001 0.000 0.211 100 L C 2.358 179.227 176.870 -0.003 0.000 1.071 100 L CA 2.462 57.262 54.840 -0.065 0.000 0.749 100 L CB -1.190 40.834 42.059 -0.058 0.000 0.890 100 L HN 0.478 nan 8.230 nan 0.000 0.431 101 N N -1.093 117.615 118.700 0.015 0.000 2.149 101 N HA -0.284 4.457 4.740 0.001 0.000 0.188 101 N C 2.103 177.672 175.510 0.099 0.000 1.019 101 N CA 1.602 54.704 53.050 0.086 0.000 0.857 101 N CB -0.288 38.319 38.487 0.200 0.000 0.997 101 N HN 0.450 nan 8.380 nan 0.000 0.426 102 F N 1.062 120.981 119.950 -0.051 0.000 2.259 102 F HA -0.019 4.509 4.527 0.001 0.000 0.298 102 F C 2.212 177.988 175.800 -0.039 0.000 1.088 102 F CA 0.609 58.585 58.000 -0.040 0.000 1.358 102 F CB 0.049 39.007 39.000 -0.071 0.000 1.040 102 F HN -0.155 nan 8.300 nan 0.000 0.505 103 V N -0.286 119.705 119.914 0.129 0.000 2.488 103 V HA -0.214 3.907 4.120 0.001 0.000 0.246 103 V C 2.065 178.150 176.094 -0.014 0.000 1.046 103 V CA 1.764 64.094 62.300 0.050 0.000 1.053 103 V CB -0.429 31.418 31.823 0.040 0.000 0.679 103 V HN 0.253 nan 8.190 nan 0.000 0.458 104 E N -0.399 119.794 120.200 -0.012 0.000 2.209 104 E HA -0.253 4.097 4.350 0.001 0.000 0.196 104 E C 1.994 178.564 176.600 -0.050 0.000 0.993 104 E CA 1.193 57.580 56.400 -0.022 0.000 0.819 104 E CB 0.097 29.794 29.700 -0.006 0.000 0.745 104 E HN 0.383 nan 8.360 nan 0.000 0.477 105 K N -0.426 119.917 120.400 -0.096 0.000 2.424 105 K HA 0.121 4.442 4.320 0.001 0.000 0.198 105 K C 0.231 176.712 176.600 -0.197 0.000 1.190 105 K CA 0.148 56.355 56.287 -0.133 0.000 0.935 105 K CB 0.809 33.226 32.500 -0.139 0.000 1.087 105 K HN -0.091 nan 8.250 nan 0.000 0.524 106 E N 0.663 120.685 120.200 -0.297 0.000 2.345 106 E HA -0.001 4.350 4.350 0.001 0.000 0.259 106 E C -0.622 175.900 176.600 -0.131 0.000 1.117 106 E CA 0.119 56.356 56.400 -0.272 0.000 0.913 106 E CB 1.217 30.665 29.700 -0.421 0.000 1.057 106 E HN 0.021 nan 8.360 nan 0.000 0.432 107 D N 0.802 121.147 120.400 -0.091 0.000 2.434 107 D HA 0.116 4.757 4.640 0.001 0.000 0.232 107 D C -0.507 175.776 176.300 -0.028 0.000 1.166 107 D CA -0.122 53.848 54.000 -0.051 0.000 0.830 107 D CB -0.269 40.506 40.800 -0.042 0.000 0.960 107 D HN 0.133 nan 8.370 nan 0.000 0.497 108 L N 1.372 122.583 121.223 -0.020 0.000 2.698 108 L HA 0.036 4.376 4.340 0.001 0.000 0.272 108 L C 1.122 177.995 176.870 0.005 0.000 1.154 108 L CA -0.131 54.711 54.840 0.004 0.000 0.964 108 L CB -0.452 41.625 42.059 0.030 0.000 1.272 108 L HN 0.062 nan 8.230 nan 0.000 0.483 109 S N 2.115 117.817 115.700 0.004 0.000 2.560 109 S HA -0.055 4.416 4.470 0.001 0.000 0.276 109 S C 0.873 175.479 174.600 0.009 0.000 1.350 109 S CA -0.347 57.856 58.200 0.005 0.000 1.024 109 S CB 0.681 63.884 63.200 0.004 0.000 0.864 109 S HN 0.639 nan 8.310 nan 0.000 0.536 110 Q N 0.138 119.942 119.800 0.007 0.000 2.444 110 Q HA 0.151 4.492 4.340 0.001 0.000 0.206 110 Q C 1.042 177.047 176.000 0.009 0.000 0.948 110 Q CA 0.816 56.624 55.803 0.008 0.000 0.946 110 Q CB -0.155 28.587 28.738 0.005 0.000 1.027 110 Q HN 0.820 nan 8.270 nan 0.000 0.513 111 D N -0.028 120.378 120.400 0.009 0.000 2.305 111 D HA -0.047 4.594 4.640 0.001 0.000 0.206 111 D C 1.011 177.319 176.300 0.013 0.000 0.974 111 D CA 0.487 54.492 54.000 0.009 0.000 0.871 111 D CB 0.451 41.255 40.800 0.007 0.000 0.947 111 D HN 0.249 nan 8.370 nan 0.000 0.516 112 E N 0.000 120.211 120.200 0.018 0.000 2.047 112 E HA -0.089 4.262 4.350 0.001 0.000 0.191 112 E C 2.104 178.720 176.600 0.027 0.000 0.987 112 E CA 0.495 56.911 56.400 0.026 0.000 0.799 112 E CB 0.159 29.883 29.700 0.039 0.000 0.752 112 E HN 0.257 nan 8.360 nan 0.000 0.449 113 I N 1.241 121.826 120.570 0.025 0.000 2.264 113 I HA -0.242 3.929 4.170 0.001 0.000 0.248 113 I C 2.302 178.428 176.117 0.015 0.000 1.111 113 I CA 1.411 62.724 61.300 0.022 0.000 1.382 113 I CB -0.672 37.338 38.000 0.018 0.000 1.060 113 I HN 0.139 nan 8.210 nan 0.000 0.418 114 E N 1.058 121.265 120.200 0.012 0.000 2.046 114 E HA -0.191 4.160 4.350 0.001 0.000 0.190 114 E C 2.121 178.726 176.600 0.007 0.000 0.982 114 E CA 0.994 57.399 56.400 0.008 0.000 0.800 114 E CB -0.160 29.544 29.700 0.006 0.000 0.756 114 E HN 0.306 nan 8.360 nan 0.000 0.449 115 E N -0.131 120.074 120.200 0.007 0.000 2.219 115 E HA -0.205 4.145 4.350 0.001 0.000 0.198 115 E C 1.868 178.471 176.600 0.005 0.000 0.998 115 E CA 0.844 57.247 56.400 0.005 0.000 0.818 115 E CB -0.037 29.666 29.700 0.004 0.000 0.741 115 E HN 0.308 nan 8.360 nan 0.000 0.477 116 L N -0.163 121.065 121.223 0.009 0.000 2.068 116 L HA -0.114 4.227 4.340 0.001 0.000 0.204 116 L C 2.695 179.572 176.870 0.012 0.000 1.076 116 L CA 0.669 55.515 54.840 0.010 0.000 0.753 116 L CB -0.436 41.630 42.059 0.011 0.000 0.910 116 L HN 0.028 nan 8.230 nan 0.000 0.439 117 R N 0.591 121.097 120.500 0.011 0.000 2.119 117 R HA -0.198 4.142 4.340 0.001 0.000 0.246 117 R C 1.799 178.104 176.300 0.008 0.000 1.146 117 R CA 1.804 57.910 56.100 0.010 0.000 0.962 117 R CB -0.789 29.516 30.300 0.008 0.000 0.863 117 R HN 0.589 nan 8.270 nan 0.000 0.442 118 N N 0.200 118.903 118.700 0.006 0.000 2.409 118 N HA -0.015 4.726 4.740 0.001 0.000 0.179 118 N C 1.831 177.341 175.510 0.001 0.000 1.032 118 N CA 0.336 53.388 53.050 0.002 0.000 0.898 118 N CB 0.046 38.534 38.487 0.001 0.000 0.971 118 N HN 0.192 nan 8.380 nan 0.000 0.441 119 I N 0.962 121.534 120.570 0.004 0.000 2.439 119 I HA -0.184 3.987 4.170 0.001 0.000 0.251 119 I C 2.148 178.269 176.117 0.008 0.000 1.139 119 I CA 0.670 61.972 61.300 0.003 0.000 1.438 119 I CB 0.083 38.086 38.000 0.006 0.000 1.085 119 I HN 0.169 nan 8.210 nan 0.000 0.427 120 L N 0.414 121.646 121.223 0.015 0.000 2.007 120 L HA -0.176 4.164 4.340 0.001 0.000 0.205 120 L C 2.228 179.104 176.870 0.009 0.000 1.073 120 L CA 1.483 56.335 54.840 0.020 0.000 0.744 120 L CB -0.567 41.508 42.059 0.026 0.000 0.898 120 L HN 0.335 nan 8.230 nan 0.000 0.435 121 N N -0.281 118.423 118.700 0.006 0.000 2.207 121 N HA -0.086 4.655 4.740 0.001 0.000 0.182 121 N C 1.065 176.574 175.510 -0.002 0.000 1.020 121 N CA 0.779 53.831 53.050 0.003 0.000 0.858 121 N CB 0.011 38.500 38.487 0.003 0.000 0.991 121 N HN 0.282 nan 8.380 nan 0.000 0.427 122 K N 0.860 121.258 120.400 -0.004 0.000 2.863 122 K HA 0.457 4.777 4.320 0.001 0.000 0.304 122 K C 0.149 176.741 176.600 -0.013 0.000 1.015 122 K CA 0.034 56.316 56.287 -0.008 0.000 1.093 122 K CB 0.342 32.838 32.500 -0.007 0.000 1.345 122 K HN 0.101 nan 8.250 nan 0.000 0.500 123 K N 0.000 120.390 120.400 -0.016 0.000 2.780 123 K HA 0.000 4.321 4.320 0.001 0.000 0.191 123 K CA 0.000 nan 56.287 nan 0.000 0.838 123 K CB 0.000 nan 32.500 nan 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543