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 3bco_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNQMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.239 122.448 120.200 0.015 0.000 2.415 2 E HA 0.078 4.436 4.350 0.012 0.000 0.263 2 E C -0.100 176.514 176.600 0.023 0.000 0.995 2 E CA 0.108 56.519 56.400 0.018 0.000 0.915 2 E CB 0.601 30.311 29.700 0.017 0.000 0.951 2 E HN 0.535 nan 8.360 nan 0.000 0.449 3 S N 3.240 118.956 115.700 0.025 0.000 2.585 3 S HA 0.261 4.738 4.470 0.012 0.000 0.273 3 S C 1.129 175.755 174.600 0.043 0.000 1.339 3 S CA -0.201 58.016 58.200 0.028 0.000 1.028 3 S CB 1.731 64.946 63.200 0.024 0.000 0.906 3 S HN 0.634 nan 8.310 nan 0.000 0.528 4 A N 2.547 125.394 122.820 0.045 0.000 1.940 4 A HA 0.103 4.430 4.320 0.012 0.000 0.219 4 A C 2.374 180.019 177.584 0.100 0.000 1.176 4 A CA 1.823 53.901 52.037 0.068 0.000 0.631 4 A CB -1.605 17.426 19.000 0.052 0.000 0.814 4 A HN 1.373 nan 8.150 nan 0.000 0.446 5 A N -0.282 122.579 122.820 0.068 0.000 1.898 5 A HA 0.209 4.536 4.320 0.012 0.000 0.216 5 A C 2.487 180.148 177.584 0.128 0.000 1.181 5 A CA 1.937 54.020 52.037 0.077 0.000 0.620 5 A CB -0.916 18.099 19.000 0.025 0.000 0.819 5 A HN 1.005 nan 8.150 nan 0.000 0.442 6 A N -0.097 122.775 122.820 0.087 0.000 1.898 6 A HA -0.134 4.193 4.320 0.012 0.000 0.216 6 A C 2.122 179.756 177.584 0.083 0.000 1.181 6 A CA 1.934 54.015 52.037 0.074 0.000 0.620 6 A CB -0.473 18.551 19.000 0.041 0.000 0.819 6 A HN 0.549 nan 8.150 nan 0.000 0.442 7 K N -1.344 119.106 120.400 0.083 0.000 2.032 7 K HA -0.207 4.120 4.320 0.012 0.000 0.209 7 K C 1.813 178.463 176.600 0.082 0.000 1.048 7 K CA 1.901 58.224 56.287 0.060 0.000 0.927 7 K CB -0.387 32.153 32.500 0.065 0.000 0.712 7 K HN 0.392 nan 8.250 nan 0.000 0.441 8 F N 2.159 122.136 119.950 0.044 0.000 2.095 8 F HA -0.172 4.363 4.527 0.012 0.000 0.298 8 F C 1.877 177.727 175.800 0.083 0.000 1.104 8 F CA 1.808 59.880 58.000 0.121 0.000 1.232 8 F CB -0.106 38.968 39.000 0.123 0.000 0.987 8 F HN 0.156 nan 8.300 nan 0.000 0.475 9 E N -0.052 120.312 120.200 0.273 0.000 2.085 9 E HA -0.287 4.070 4.350 0.012 0.000 0.194 9 E C 2.348 178.931 176.600 -0.029 0.000 0.994 9 E CA 1.367 57.851 56.400 0.139 0.000 0.801 9 E CB -0.319 29.464 29.700 0.139 0.000 0.743 9 E HN 0.426 nan 8.360 nan 0.000 0.453 10 R N 0.979 121.452 120.500 -0.046 0.000 2.075 10 R HA -0.165 4.182 4.340 0.012 0.000 0.232 10 R C 2.088 178.276 176.300 -0.187 0.000 1.126 10 R CA 1.589 57.635 56.100 -0.089 0.000 0.963 10 R CB 0.044 30.307 30.300 -0.062 0.000 0.858 10 R HN 0.188 nan 8.270 nan 0.000 0.435 11 Q N -1.365 118.243 119.800 -0.319 0.000 2.269 11 Q HA -0.055 4.292 4.340 0.012 0.000 0.201 11 Q C 0.861 176.398 176.000 -0.771 0.000 0.946 11 Q CA 0.774 56.237 55.803 -0.567 0.000 0.877 11 Q CB 0.466 28.741 28.738 -0.771 0.000 0.963 11 Q HN 0.596 nan 8.270 nan 0.000 0.472 12 H N -1.780 117.042 119.070 -0.414 0.000 3.058 12 H HA 0.279 4.842 4.556 0.012 0.000 0.266 12 H C 0.020 175.161 175.328 -0.312 0.000 1.135 12 H CA 0.038 55.799 56.048 -0.477 0.000 1.174 12 H CB 0.933 30.114 29.762 -0.967 0.000 1.581 12 H HN 0.082 nan 8.280 nan 0.000 0.553 13 M N 1.160 120.688 119.600 -0.120 0.000 2.294 13 M HA 0.234 4.721 4.480 0.012 0.000 0.335 13 M C -0.647 175.641 176.300 -0.020 0.000 1.079 13 M CA -0.270 55.018 55.300 -0.021 0.000 0.982 13 M CB 1.994 34.620 32.600 0.045 0.000 1.651 13 M HN -0.030 nan 8.290 nan 0.000 0.437 14 D N 1.163 121.562 120.400 -0.003 0.000 2.978 14 D HA 0.208 4.855 4.640 0.012 0.000 0.268 14 D C 0.366 176.670 176.300 0.006 0.000 1.252 14 D CA 0.015 54.012 54.000 -0.005 0.000 0.771 14 D CB 0.691 41.482 40.800 -0.015 0.000 1.361 14 D HN 0.530 nan 8.370 nan 0.000 0.558 15 S N -0.921 114.787 115.700 0.013 0.000 2.517 15 S HA 0.168 4.645 4.470 0.012 0.000 0.214 15 S C 2.044 176.650 174.600 0.011 0.000 0.991 15 S CA 0.257 58.467 58.200 0.015 0.000 0.906 15 S CB 0.492 63.705 63.200 0.022 0.000 0.789 15 S HN 0.264 nan 8.310 nan 0.000 0.513 16 G N 1.706 110.510 108.800 0.008 0.000 2.653 16 G HA2 0.031 3.998 3.960 0.012 0.000 0.212 16 G HA3 0.031 3.998 3.960 0.012 0.000 0.212 16 G C 0.315 175.220 174.900 0.008 0.000 1.138 16 G CA 0.174 45.278 45.100 0.006 0.000 0.782 16 G HN 0.552 nan 8.290 nan 0.000 0.535 17 N N -1.088 117.618 118.700 0.009 0.000 7.500 17 N HA -0.104 4.644 4.740 0.012 0.000 0.091 17 N C -0.373 175.142 175.510 0.009 0.000 0.893 17 N CA -0.112 52.944 53.050 0.011 0.000 1.258 17 N CB -0.230 38.266 38.487 0.015 0.000 1.266 17 N HN -0.026 nan 8.380 nan 0.000 1.348 18 S N 1.227 116.932 115.700 0.009 0.000 2.586 18 S HA 0.123 4.601 4.470 0.012 0.000 0.256 18 S C 1.483 176.086 174.600 0.006 0.000 1.392 18 S CA 0.469 58.674 58.200 0.007 0.000 0.983 18 S CB 0.356 63.560 63.200 0.008 0.000 0.897 18 S HN 0.647 nan 8.310 nan 0.000 0.566 19 A N 0.901 123.723 122.820 0.003 0.000 2.233 19 A HA 0.309 4.637 4.320 0.012 0.000 0.230 19 A C 0.760 178.346 177.584 0.004 0.000 1.347 19 A CA 0.008 52.045 52.037 0.001 0.000 1.087 19 A CB -0.493 18.506 19.000 -0.002 0.000 0.871 19 A HN 0.459 nan 8.150 nan 0.000 0.519 20 S N 0.492 116.196 115.700 0.007 0.000 2.537 20 S HA 0.649 5.126 4.470 0.012 0.000 0.301 20 S C -0.119 174.489 174.600 0.013 0.000 1.092 20 S CA 0.476 58.681 58.200 0.008 0.000 1.048 20 S CB 0.586 63.790 63.200 0.007 0.000 1.053 20 S HN 2.075 nan 8.310 nan 0.000 0.501 21 S N 2.290 117.998 115.700 0.012 0.000 3.175 21 S HA -0.134 4.343 4.470 0.012 0.000 0.852 21 S C 0.367 174.983 174.600 0.027 0.000 1.047 21 S CA 0.154 58.364 58.200 0.017 0.000 1.220 21 S CB -1.932 61.281 63.200 0.021 0.000 0.858 21 S HN 1.894 nan 8.310 nan 0.000 0.254 22 S N 0.447 116.162 115.700 0.024 0.000 2.575 22 S HA 0.239 4.716 4.470 0.012 0.000 0.215 22 S C 1.428 176.069 174.600 0.068 0.000 0.966 22 S CA 0.458 58.679 58.200 0.035 0.000 0.911 22 S CB -0.093 63.103 63.200 -0.007 0.000 0.780 22 S HN 1.046 nan 8.310 nan 0.000 0.514 23 S N 2.404 118.140 115.700 0.060 0.000 2.515 23 S HA 0.096 4.573 4.470 0.012 0.000 0.231 23 S C 1.432 176.090 174.600 0.098 0.000 0.987 23 S CA 0.608 58.852 58.200 0.074 0.000 0.936 23 S CB -0.365 62.867 63.200 0.052 0.000 0.766 23 S HN 0.600 nan 8.310 nan 0.000 0.528 24 N N 0.236 118.992 118.700 0.093 0.000 2.299 24 N HA 0.127 4.874 4.740 0.012 0.000 0.187 24 N C 1.045 176.609 175.510 0.090 0.000 1.099 24 N CA -0.136 52.963 53.050 0.082 0.000 0.867 24 N CB -0.202 38.313 38.487 0.048 0.000 0.974 24 N HN 0.399 nan 8.380 nan 0.000 0.477 25 Y N 0.669 120.967 120.300 -0.003 0.000 2.030 25 Y HA -0.424 4.133 4.550 0.012 0.000 0.272 25 Y C 2.186 178.065 175.900 -0.035 0.000 1.185 25 Y CA 1.977 60.056 58.100 -0.035 0.000 1.120 25 Y CB -0.763 37.674 38.460 -0.038 0.000 0.955 25 Y HN 0.135 nan 8.280 nan 0.000 0.495 26 c N 0.869 119.491 118.600 0.038 0.000 2.413 26 c HA -0.211 4.367 4.570 0.012 0.000 0.276 26 c C 2.560 176.603 174.090 -0.079 0.000 1.248 26 c CA 1.357 57.655 56.329 -0.051 0.000 1.742 26 c CB -1.461 41.143 42.510 0.156 0.000 2.017 26 c HN 0.658 nan 8.230 nan 0.000 0.481 27 N N 0.569 119.311 118.700 0.069 0.000 2.104 27 N HA -0.150 4.597 4.740 0.012 0.000 0.190 27 N C 1.795 177.303 175.510 -0.002 0.000 1.024 27 N CA 1.413 54.540 53.050 0.129 0.000 0.853 27 N CB -0.455 38.103 38.487 0.118 0.000 1.008 27 N HN 0.676 nan 8.380 nan 0.000 0.424 28 Q N -0.491 119.249 119.800 -0.101 0.000 2.062 28 Q HA 0.093 4.440 4.340 0.012 0.000 0.196 28 Q C 1.968 177.827 176.000 -0.235 0.000 0.967 28 Q CA 0.835 56.550 55.803 -0.146 0.000 0.832 28 Q CB 0.029 28.675 28.738 -0.153 0.000 0.899 28 Q HN 0.233 nan 8.270 nan 0.000 0.442 29 M N -0.212 119.122 119.600 -0.442 0.000 2.132 29 M HA -0.081 4.406 4.480 0.012 0.000 0.263 29 M C 2.024 178.176 176.300 -0.247 0.000 1.065 29 M CA 1.287 56.263 55.300 -0.540 0.000 1.122 29 M CB -0.555 31.329 32.600 -1.194 0.000 1.365 29 M HN 0.308 nan 8.290 nan 0.000 0.411 30 M N -0.854 118.641 119.600 -0.174 0.000 2.149 30 M HA -0.218 4.270 4.480 0.012 0.000 0.261 30 M C 2.569 178.852 176.300 -0.028 0.000 1.064 30 M CA 1.311 56.550 55.300 -0.102 0.000 1.102 30 M CB -1.767 30.583 32.600 -0.418 0.000 1.369 30 M HN 0.498 nan 8.290 nan 0.000 0.408 31 C N -0.412 118.873 119.300 -0.025 0.000 2.500 31 C HA -0.122 4.345 4.460 0.012 0.000 0.279 31 C C 3.234 178.214 174.990 -0.016 0.000 1.288 31 C CA 1.058 60.081 59.018 0.008 0.000 1.710 31 C CB -1.193 26.553 27.740 0.010 0.000 2.052 31 C HN 0.728 nan 8.230 nan 0.000 0.488 32 C N 2.050 121.314 119.300 -0.060 0.000 2.429 32 C HA 0.022 4.489 4.460 0.012 0.000 0.277 32 C C 2.556 177.528 174.990 -0.030 0.000 1.262 32 C CA 0.964 59.945 59.018 -0.061 0.000 1.733 32 C CB -1.461 26.213 27.740 -0.110 0.000 2.010 32 C HN 0.642 nan 8.230 nan 0.000 0.483 33 R N 0.795 121.287 120.500 -0.013 0.000 2.346 33 R HA 0.089 4.437 4.340 0.012 0.000 0.225 33 R C 0.407 176.729 176.300 0.037 0.000 0.987 33 R CA 0.112 56.235 56.100 0.038 0.000 1.106 33 R CB -0.568 29.811 30.300 0.132 0.000 1.090 33 R HN 0.553 nan 8.270 nan 0.000 0.502 34 K N -0.153 120.262 120.400 0.025 0.000 3.244 34 K HA -0.193 4.134 4.320 0.012 0.000 0.270 34 K C 0.299 176.918 176.600 0.031 0.000 1.016 34 K CA 0.771 57.075 56.287 0.029 0.000 0.754 34 K CB -2.126 30.388 32.500 0.024 0.000 1.326 34 K HN 0.336 nan 8.250 nan 0.000 0.465 35 M N -0.512 119.109 119.600 0.036 0.000 2.496 35 M HA 0.016 4.503 4.480 0.012 0.000 0.330 35 M C 0.809 177.159 176.300 0.083 0.000 1.133 35 M CA 0.409 55.726 55.300 0.029 0.000 0.964 35 M CB 0.669 33.258 32.600 -0.018 0.000 1.401 35 M HN 0.245 nan 8.290 nan 0.000 0.520 36 T N -3.644 110.979 114.554 0.116 0.000 3.200 36 T HA 0.294 4.651 4.350 0.012 0.000 0.284 36 T C 0.214 175.049 174.700 0.226 0.000 1.009 36 T CA -0.403 61.819 62.100 0.204 0.000 0.907 36 T CB 0.141 69.153 68.868 0.239 0.000 1.120 36 T HN 0.215 nan 8.240 nan 0.000 0.534 37 Q N 1.004 120.871 119.800 0.111 0.000 2.322 37 Q HA 0.506 4.854 4.340 0.012 0.000 0.256 37 Q C 1.217 177.186 176.000 -0.051 0.000 0.960 37 Q CA 0.250 56.111 55.803 0.097 0.000 0.934 37 Q CB 1.018 29.791 28.738 0.058 0.000 1.200 37 Q HN 0.586 nan 8.270 nan 0.000 0.435 38 G N 3.101 111.838 108.800 -0.104 0.000 2.284 38 G HA2 -0.356 3.611 3.960 0.012 0.000 0.261 38 G HA3 -0.356 3.611 3.960 0.012 0.000 0.261 38 G C 0.163 174.419 174.900 -1.073 0.000 0.997 38 G CA 0.881 45.727 45.100 -0.424 0.000 0.621 38 G HN 0.538 nan 8.290 nan 0.000 0.534 39 K N -1.144 118.677 120.400 -0.965 0.000 2.622 39 K HA 0.429 4.756 4.320 0.012 0.000 0.273 39 K C -1.053 175.430 176.600 -0.195 0.000 0.957 39 K CA -0.424 55.449 56.287 -0.691 0.000 0.861 39 K CB 0.285 32.585 32.500 -0.334 0.000 1.405 39 K HN 0.240 nan 8.250 nan 0.000 0.406 40 c N 3.550 122.149 118.600 -0.000 0.000 2.322 40 c HA 0.253 4.830 4.570 0.012 0.000 0.343 40 c C 0.270 174.455 174.090 0.159 0.000 1.190 40 c CA -0.546 55.885 56.329 0.170 0.000 1.704 40 c CB -0.621 41.969 42.510 0.134 0.000 2.293 40 c HN 0.710 nan 8.230 nan 0.000 0.523 41 K N 6.385 126.889 120.400 0.174 0.000 2.437 41 K HA -0.014 4.313 4.320 0.012 0.000 0.277 41 K C -0.846 175.886 176.600 0.219 0.000 1.073 41 K CA -0.566 55.791 56.287 0.118 0.000 1.105 41 K CB 0.770 33.296 32.500 0.044 0.000 0.881 41 K HN 0.440 nan 8.250 nan 0.000 0.475 42 P HA -0.162 nan 4.420 nan 0.000 0.216 42 P C -0.177 177.235 177.300 0.186 0.000 1.153 42 P CA 1.011 64.200 63.100 0.148 0.000 0.858 42 P CB 0.226 31.969 31.700 0.071 0.000 0.789 43 V N -0.525 119.449 119.914 0.100 0.000 2.851 43 V HA 0.481 4.608 4.120 0.012 0.000 0.307 43 V C -0.785 175.262 176.094 -0.078 0.000 1.129 43 V CA -0.631 61.693 62.300 0.041 0.000 0.932 43 V CB 1.852 33.693 31.823 0.031 0.000 1.024 43 V HN 0.055 nan 8.190 nan 0.000 0.426 44 N N 1.083 119.676 118.700 -0.178 0.000 2.405 44 N HA 0.666 5.414 4.740 0.012 0.000 0.274 44 N C -1.259 173.946 175.510 -0.508 0.000 1.170 44 N CA -0.265 52.556 53.050 -0.381 0.000 0.848 44 N CB 2.541 40.734 38.487 -0.490 0.000 1.629 44 N HN 0.658 nan 8.380 nan 0.000 0.481 45 T N 2.075 116.176 114.554 -0.754 0.000 2.829 45 T HA 0.541 4.898 4.350 0.012 0.000 0.280 45 T C -1.137 173.032 174.700 -0.884 0.000 0.999 45 T CA -0.185 61.430 62.100 -0.809 0.000 0.983 45 T CB 0.295 68.407 68.868 -1.261 0.000 0.968 45 T HN 0.252 nan 8.240 nan 0.000 0.446 46 F N 1.685 121.435 119.950 -0.334 0.000 2.458 46 F HA 0.564 5.098 4.527 0.012 0.000 0.336 46 F C 0.035 175.544 175.800 -0.485 0.000 1.114 46 F CA -1.007 56.828 58.000 -0.275 0.000 0.987 46 F CB 1.471 40.457 39.000 -0.023 0.000 1.130 46 F HN 0.196 nan 8.300 nan 0.000 0.458 47 V N 3.768 123.571 119.914 -0.186 0.000 2.472 47 V HA 0.224 4.351 4.120 0.012 0.000 0.290 47 V C 0.320 176.248 176.094 -0.277 0.000 1.037 47 V CA -0.572 61.582 62.300 -0.244 0.000 0.908 47 V CB 1.290 33.105 31.823 -0.013 0.000 0.985 47 V HN 0.744 nan 8.190 nan 0.000 0.454 48 H N 0.938 120.042 119.070 0.056 0.000 2.652 48 H HA 0.302 4.865 4.556 0.012 0.000 0.274 48 H C 0.594 175.934 175.328 0.021 0.000 1.021 48 H CA -0.269 55.796 56.048 0.028 0.000 1.187 48 H CB 0.600 30.354 29.762 -0.013 0.000 1.505 48 H HN 0.578 nan 8.280 nan 0.000 0.530 49 E N 1.510 121.764 120.200 0.090 0.000 2.397 49 E HA 0.077 4.435 4.350 0.012 0.000 0.254 49 E C 0.751 177.386 176.600 0.057 0.000 1.231 49 E CA -0.186 56.251 56.400 0.062 0.000 0.954 49 E CB 0.729 30.452 29.700 0.039 0.000 1.024 49 E HN 0.247 nan 8.360 nan 0.000 0.481 50 S N -0.003 115.722 115.700 0.041 0.000 2.584 50 S HA -0.015 4.462 4.470 0.012 0.000 0.270 50 S C 1.161 175.782 174.600 0.034 0.000 1.346 50 S CA -0.597 57.624 58.200 0.035 0.000 1.018 50 S CB 0.544 63.759 63.200 0.024 0.000 0.899 50 S HN 0.478 nan 8.310 nan 0.000 0.542 51 L N 2.332 123.574 121.223 0.033 0.000 2.079 51 L HA 0.023 4.370 4.340 0.012 0.000 0.210 51 L C 2.588 179.470 176.870 0.020 0.000 1.081 51 L CA 2.356 57.215 54.840 0.031 0.000 0.752 51 L CB -1.583 40.493 42.059 0.028 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.764 122.065 122.820 0.015 0.000 1.883 52 A HA -0.246 4.081 4.320 0.012 0.000 0.217 52 A C 2.024 179.611 177.584 0.005 0.000 1.186 52 A CA 2.003 54.044 52.037 0.007 0.000 0.624 52 A CB -0.901 18.103 19.000 0.006 0.000 0.822 52 A HN 0.519 nan 8.150 nan 0.000 0.444 53 D N -0.396 120.011 120.400 0.012 0.000 2.117 53 D HA -0.098 4.549 4.640 0.012 0.000 0.197 53 D C 2.076 178.383 176.300 0.012 0.000 0.987 53 D CA 1.487 55.493 54.000 0.012 0.000 0.829 53 D CB -0.374 40.436 40.800 0.017 0.000 0.961 53 D HN 0.237 nan 8.370 nan 0.000 0.460 54 V N 0.819 120.745 119.914 0.019 0.000 2.358 54 V HA -0.190 3.937 4.120 0.012 0.000 0.246 54 V C 2.285 178.381 176.094 0.004 0.000 1.047 54 V CA 1.377 63.691 62.300 0.023 0.000 1.035 54 V CB -0.358 31.490 31.823 0.042 0.000 0.658 54 V HN 0.147 nan 8.190 nan 0.000 0.452 55 K N 0.512 120.910 120.400 -0.002 0.000 2.097 55 K HA -0.113 4.214 4.320 0.012 0.000 0.206 55 K C 2.235 178.807 176.600 -0.047 0.000 1.049 55 K CA 1.399 57.673 56.287 -0.022 0.000 0.933 55 K CB -0.413 32.077 32.500 -0.016 0.000 0.717 55 K HN 0.473 nan 8.250 nan 0.000 0.442 56 A N 0.962 123.762 122.820 -0.034 0.000 2.125 56 A HA -0.101 4.226 4.320 0.012 0.000 0.219 56 A C 2.179 179.727 177.584 -0.059 0.000 1.156 56 A CA 1.103 53.114 52.037 -0.043 0.000 0.671 56 A CB -0.465 18.523 19.000 -0.020 0.000 0.794 56 A HN 0.077 nan 8.150 nan 0.000 0.459 57 V N -1.076 118.810 119.914 -0.048 0.000 2.594 57 V HA -0.292 3.835 4.120 0.012 0.000 0.253 57 V C 2.368 178.377 176.094 -0.141 0.000 1.069 57 V CA 1.767 64.044 62.300 -0.039 0.000 1.082 57 V CB -1.135 30.687 31.823 -0.001 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.886 119.336 118.600 -0.250 0.000 2.430 58 c HA -0.052 4.525 4.570 0.012 0.000 0.288 58 c C 2.301 175.915 174.090 -0.794 0.000 1.448 58 c CA 1.188 57.157 56.329 -0.601 0.000 1.784 58 c CB -1.455 40.835 42.510 -0.367 0.000 1.776 58 c HN 0.718 nan 8.230 nan 0.000 0.547 59 S N -1.544 113.936 115.700 -0.367 0.000 2.651 59 S HA 0.326 4.803 4.470 0.012 0.000 0.246 59 S C -0.046 174.506 174.600 -0.079 0.000 1.039 59 S CA -0.448 57.618 58.200 -0.224 0.000 1.013 59 S CB 0.063 63.184 63.200 -0.131 0.000 0.861 59 S HN 0.687 nan 8.310 nan 0.000 0.485 60 Q N 1.269 121.054 119.800 -0.025 0.000 3.082 60 Q HA 0.436 4.783 4.340 0.012 0.000 0.197 60 Q C -0.490 175.613 176.000 0.172 0.000 1.138 60 Q CA -1.013 54.832 55.803 0.069 0.000 0.544 60 Q CB 0.491 29.264 28.738 0.058 0.000 4.702 60 Q HN 0.323 nan 8.270 nan 0.000 0.323 61 K N 1.787 122.265 120.400 0.129 0.000 2.451 61 K HA 0.001 4.328 4.320 0.012 0.000 0.280 61 K C -0.651 176.007 176.600 0.098 0.000 1.020 61 K CA 0.103 56.446 56.287 0.093 0.000 1.008 61 K CB 0.491 33.004 32.500 0.020 0.000 0.917 61 K HN 0.106 nan 8.250 nan 0.000 0.478 62 K N 3.556 123.958 120.400 0.004 0.000 2.205 62 K HA 0.254 4.581 4.320 0.012 0.000 0.279 62 K C -0.815 175.667 176.600 -0.196 0.000 1.027 62 K CA -0.418 55.733 56.287 -0.227 0.000 0.932 62 K CB 1.126 33.517 32.500 -0.182 0.000 1.032 62 K HN 0.515 nan 8.250 nan 0.000 0.466 63 V N -0.725 119.029 119.914 -0.267 0.000 3.178 63 V HA 0.476 4.603 4.120 0.012 0.000 0.302 63 V C -0.159 175.826 176.094 -0.181 0.000 1.262 63 V CA -1.015 61.183 62.300 -0.170 0.000 1.030 63 V CB 1.658 33.405 31.823 -0.126 0.000 1.074 63 V HN 0.627 nan 8.190 nan 0.000 0.438 64 T N 1.704 116.185 114.554 -0.122 0.000 2.899 64 T HA 0.408 4.765 4.350 0.012 0.000 0.295 64 T C 0.218 174.868 174.700 -0.084 0.000 1.033 64 T CA 0.033 62.071 62.100 -0.104 0.000 1.084 64 T CB 0.725 69.550 68.868 -0.072 0.000 0.979 64 T HN 1.011 nan 8.240 nan 0.000 0.532 65 c N 2.274 120.832 118.600 -0.069 0.000 2.580 65 c HA 0.225 4.802 4.570 0.012 0.000 0.371 65 c C 2.160 176.237 174.090 -0.022 0.000 1.308 65 c CA -0.712 55.595 56.329 -0.037 0.000 2.428 65 c CB 0.094 42.591 42.510 -0.021 0.000 2.529 65 c HN 0.922 nan 8.230 nan 0.000 0.657 66 K N 0.774 121.175 120.400 0.001 0.000 2.283 66 K HA -0.108 4.220 4.320 0.012 0.000 0.202 66 K C 0.985 177.585 176.600 -0.000 0.000 1.048 66 K CA 1.367 57.657 56.287 0.005 0.000 0.948 66 K CB -0.084 32.431 32.500 0.027 0.000 0.742 66 K HN 0.771 nan 8.250 nan 0.000 0.458 67 D N -1.034 119.362 120.400 -0.007 0.000 2.342 67 D HA 0.042 4.689 4.640 0.012 0.000 0.221 67 D C 1.085 177.368 176.300 -0.028 0.000 1.101 67 D CA 0.623 54.611 54.000 -0.021 0.000 0.837 67 D CB 0.424 41.200 40.800 -0.041 0.000 0.938 67 D HN 0.221 nan 8.370 nan 0.000 0.508 68 G N -0.003 108.780 108.800 -0.029 0.000 2.284 68 G HA2 -0.320 3.647 3.960 0.012 0.000 0.247 68 G HA3 -0.320 3.647 3.960 0.012 0.000 0.247 68 G C 0.334 175.211 174.900 -0.038 0.000 1.012 68 G CA 0.143 45.224 45.100 -0.032 0.000 0.618 68 G HN 0.468 nan 8.290 nan 0.000 0.521 69 Q N 0.650 120.424 119.800 -0.042 0.000 2.479 69 Q HA 0.387 4.734 4.340 0.012 0.000 0.267 69 Q C 0.872 176.840 176.000 -0.053 0.000 1.071 69 Q CA 1.244 57.020 55.803 -0.044 0.000 0.935 69 Q CB 0.293 29.003 28.738 -0.047 0.000 1.295 69 Q HN 0.562 nan 8.270 nan 0.000 0.476 70 T N -1.145 113.376 114.554 -0.054 0.000 3.316 70 T HA 0.192 4.549 4.350 0.012 0.000 0.253 70 T C -0.021 174.622 174.700 -0.095 0.000 0.995 70 T CA -0.717 61.335 62.100 -0.080 0.000 1.031 70 T CB -0.369 68.460 68.868 -0.065 0.000 1.125 70 T HN 0.626 nan 8.240 nan 0.000 0.539 71 N N -0.249 118.400 118.700 -0.085 0.000 2.451 71 N HA 0.175 4.922 4.740 0.012 0.000 0.271 71 N C -0.667 174.803 175.510 -0.067 0.000 1.410 71 N CA -0.377 52.650 53.050 -0.038 0.000 0.884 71 N CB -0.446 38.076 38.487 0.058 0.000 1.332 71 N HN 0.297 nan 8.380 nan 0.000 0.498 72 c N 0.831 119.275 118.600 -0.261 0.000 2.366 72 c HA 0.642 5.219 4.570 0.012 0.000 0.345 72 c C -0.671 173.095 174.090 -0.541 0.000 1.209 72 c CA -0.213 55.985 56.329 -0.218 0.000 2.050 72 c CB -0.378 42.056 42.510 -0.127 0.000 2.359 72 c HN 0.407 nan 8.230 nan 0.000 0.527 73 Y N 0.528 120.797 120.300 -0.050 0.000 2.553 73 Y HA 0.543 5.100 4.550 0.012 0.000 0.347 73 Y C -0.082 175.776 175.900 -0.069 0.000 1.019 73 Y CA -0.655 57.416 58.100 -0.049 0.000 1.032 73 Y CB 1.249 39.687 38.460 -0.036 0.000 1.284 73 Y HN 0.610 nan 8.280 nan 0.000 0.466 74 Q N 1.637 121.490 119.800 0.087 0.000 2.333 74 Q HA 0.525 4.872 4.340 0.012 0.000 0.267 74 Q C -0.887 175.156 176.000 0.070 0.000 1.012 74 Q CA -0.933 54.888 55.803 0.030 0.000 0.824 74 Q CB 1.492 30.215 28.738 -0.025 0.000 1.290 74 Q HN 0.804 nan 8.270 nan 0.000 0.449 75 S N 2.718 118.472 115.700 0.090 0.000 2.549 75 S HA 0.010 4.487 4.470 0.012 0.000 0.286 75 S C 0.824 175.544 174.600 0.199 0.000 1.314 75 S CA 0.087 58.362 58.200 0.125 0.000 1.062 75 S CB 0.929 64.198 63.200 0.115 0.000 0.865 75 S HN 0.872 nan 8.310 nan 0.000 0.498 76 K N 1.728 122.211 120.400 0.137 0.000 2.209 76 K HA -0.056 4.271 4.320 0.012 0.000 0.204 76 K C 0.666 177.424 176.600 0.263 0.000 1.048 76 K CA 1.109 57.476 56.287 0.134 0.000 0.940 76 K CB -0.371 32.176 32.500 0.077 0.000 0.729 76 K HN 0.714 nan 8.250 nan 0.000 0.451 77 S N 0.211 116.042 115.700 0.218 0.000 2.632 77 S HA 0.305 4.782 4.470 0.012 0.000 0.289 77 S C -0.228 174.193 174.600 -0.298 0.000 1.115 77 S CA -0.758 57.487 58.200 0.074 0.000 0.889 77 S CB 1.455 64.668 63.200 0.021 0.000 1.116 77 S HN 0.300 nan 8.310 nan 0.000 0.486 78 T N -0.186 114.016 114.554 -0.587 0.000 2.855 78 T HA 0.493 4.850 4.350 0.012 0.000 0.314 78 T C -0.002 174.581 174.700 -0.194 0.000 1.077 78 T CA -0.345 61.444 62.100 -0.519 0.000 1.095 78 T CB -0.293 68.360 68.868 -0.358 0.000 0.987 78 T HN 0.684 nan 8.240 nan 0.000 0.546 79 M N 1.115 120.646 119.600 -0.115 0.000 2.501 79 M HA 0.387 4.874 4.480 0.012 0.000 0.293 79 M C -0.205 176.086 176.300 -0.014 0.000 1.192 79 M CA -0.885 54.393 55.300 -0.037 0.000 0.886 79 M CB 2.865 35.464 32.600 -0.002 0.000 1.710 79 M HN 0.564 nan 8.290 nan 0.000 0.457 80 R N 3.077 123.587 120.500 0.016 0.000 2.296 80 R HA 0.537 4.884 4.340 0.012 0.000 0.323 80 R C -0.551 175.770 176.300 0.036 0.000 1.067 80 R CA 0.082 56.215 56.100 0.055 0.000 0.946 80 R CB -0.217 30.142 30.300 0.099 0.000 0.991 80 R HN 0.652 nan 8.270 nan 0.000 0.448 81 I N -1.889 118.683 120.570 0.004 0.000 3.042 81 I HA 0.573 4.750 4.170 0.012 0.000 0.310 81 I C -0.799 175.298 176.117 -0.032 0.000 1.117 81 I CA -0.931 60.291 61.300 -0.130 0.000 1.003 81 I CB 2.869 40.824 38.000 -0.075 0.000 1.228 81 I HN 0.207 nan 8.210 nan 0.000 0.443 82 T N 1.857 116.386 114.554 -0.042 0.000 2.812 82 T HA 0.308 4.665 4.350 0.012 0.000 0.282 82 T C -1.093 173.657 174.700 0.082 0.000 0.990 82 T CA -0.168 61.996 62.100 0.107 0.000 0.960 82 T CB 1.309 70.321 68.868 0.241 0.000 0.948 82 T HN 0.707 nan 8.240 nan 0.000 0.438 83 D N 1.412 121.849 120.400 0.061 0.000 2.249 83 D HA 0.458 5.105 4.640 0.012 0.000 0.246 83 D C -0.797 175.553 176.300 0.083 0.000 1.114 83 D CA -0.279 53.735 54.000 0.023 0.000 0.854 83 D CB 0.543 41.357 40.800 0.023 0.000 1.132 83 D HN 0.492 nan 8.370 nan 0.000 0.461 84 c N 4.541 123.166 118.600 0.042 0.000 2.322 84 c HA 0.569 5.146 4.570 0.012 0.000 0.324 84 c C -0.415 173.760 174.090 0.141 0.000 1.249 84 c CA -0.862 55.522 56.329 0.092 0.000 1.453 84 c CB 0.101 42.596 42.510 -0.026 0.000 2.145 84 c HN 0.575 nan 8.230 nan 0.000 0.466 85 R N 1.899 122.546 120.500 0.244 0.000 2.476 85 R HA 0.412 4.759 4.340 0.012 0.000 0.305 85 R C -0.409 176.041 176.300 0.249 0.000 0.965 85 R CA -0.506 55.730 56.100 0.227 0.000 0.867 85 R CB 1.878 32.247 30.300 0.116 0.000 1.176 85 R HN 0.815 nan 8.270 nan 0.000 0.447 86 E N 2.220 122.533 120.200 0.188 0.000 2.481 86 E HA -0.052 4.305 4.350 0.012 0.000 0.263 86 E C -0.302 176.244 176.600 -0.090 0.000 0.992 86 E CA 0.301 56.587 56.400 -0.189 0.000 0.938 86 E CB 0.736 30.322 29.700 -0.189 0.000 0.933 86 E HN 0.573 nan 8.360 nan 0.000 0.453 87 T N 1.007 115.479 114.554 -0.138 0.000 2.934 87 T HA 0.406 4.763 4.350 0.012 0.000 0.283 87 T C 1.318 175.984 174.700 -0.057 0.000 1.005 87 T CA -0.419 61.645 62.100 -0.060 0.000 1.041 87 T CB 1.665 70.507 68.868 -0.043 0.000 1.042 87 T HN 0.514 nan 8.240 nan 0.000 0.505 88 G N 1.250 110.033 108.800 -0.028 0.000 2.513 88 G HA2 -0.261 3.706 3.960 0.012 0.000 0.219 88 G HA3 -0.261 3.706 3.960 0.012 0.000 0.219 88 G C 1.656 176.538 174.900 -0.030 0.000 1.160 88 G CA 1.145 46.232 45.100 -0.022 0.000 0.767 88 G HN 0.760 nan 8.290 nan 0.000 0.571 89 S N 0.192 115.873 115.700 -0.032 0.000 2.359 89 S HA -0.071 4.406 4.470 0.012 0.000 0.224 89 S C 1.653 176.224 174.600 -0.048 0.000 1.035 89 S CA 0.820 59.000 58.200 -0.033 0.000 1.018 89 S CB -0.411 62.771 63.200 -0.029 0.000 0.876 89 S HN 0.466 nan 8.310 nan 0.000 0.448 90 S N 2.111 117.764 115.700 -0.079 0.000 2.593 90 S HA 0.071 4.548 4.470 0.012 0.000 0.300 90 S C -0.246 174.315 174.600 -0.066 0.000 1.267 90 S CA 0.187 58.323 58.200 -0.108 0.000 1.065 90 S CB 0.023 63.092 63.200 -0.218 0.000 0.807 90 S HN 0.190 nan 8.310 nan 0.000 0.499 91 K N 4.743 125.117 120.400 -0.043 0.000 2.656 91 K HA 0.113 4.441 4.320 0.012 0.000 0.253 91 K C -1.339 175.270 176.600 0.015 0.000 1.002 91 K CA -0.642 55.645 56.287 -0.001 0.000 0.880 91 K CB 0.737 33.232 32.500 -0.008 0.000 1.232 91 K HN 0.773 nan 8.250 nan 0.000 0.456 92 Y N 5.932 126.211 120.300 -0.034 0.000 2.903 92 Y HA -0.036 4.521 4.550 0.011 0.000 0.338 92 Y C -1.332 174.562 175.900 -0.009 0.000 1.265 92 Y CA -0.235 57.856 58.100 -0.016 0.000 1.532 92 Y CB 0.713 39.170 38.460 -0.004 0.000 1.293 92 Y HN 0.408 nan 8.280 nan 0.000 0.609 93 P HA 0.130 nan 4.420 nan 0.000 0.236 93 P C -1.308 175.754 177.300 -0.398 0.000 1.709 93 P CA 0.132 62.511 63.100 -1.202 0.000 0.942 93 P CB -0.231 30.757 31.700 -1.186 0.000 1.615 94 N N -0.152 118.426 118.700 -0.204 0.000 2.886 94 N HA 0.138 4.885 4.740 0.012 0.000 0.285 94 N C -0.649 174.822 175.510 -0.065 0.000 1.706 94 N CA -0.244 52.745 53.050 -0.103 0.000 0.904 94 N CB -0.097 38.338 38.487 -0.088 0.000 1.224 94 N HN 0.111 nan 8.380 nan 0.000 0.488 95 c N 1.334 119.919 118.600 -0.025 0.000 2.648 95 c HA 0.587 5.164 4.570 0.012 0.000 0.415 95 c C 1.014 175.010 174.090 -0.156 0.000 1.366 95 c CA -0.804 55.474 56.329 -0.086 0.000 1.756 95 c CB -1.584 40.985 42.510 0.098 0.000 2.549 95 c HN 0.601 nan 8.230 nan 0.000 0.597 96 A N 3.985 126.597 122.820 -0.346 0.000 2.330 96 A HA 0.786 5.113 4.320 0.012 0.000 0.313 96 A C -1.194 176.141 177.584 -0.416 0.000 1.124 96 A CA -0.364 51.535 52.037 -0.229 0.000 0.774 96 A CB 0.568 19.495 19.000 -0.121 0.000 1.198 96 A HN 0.799 nan 8.150 nan 0.000 0.465 97 Y N 0.635 120.958 120.300 0.038 0.000 2.524 97 Y HA 0.578 5.134 4.550 0.010 0.000 0.344 97 Y C 0.294 176.226 175.900 0.053 0.000 1.012 97 Y CA -0.718 57.411 58.100 0.048 0.000 1.068 97 Y CB 2.196 40.692 38.460 0.061 0.000 1.249 97 Y HN 0.678 nan 8.280 nan 0.000 0.468 98 K N 1.157 121.685 120.400 0.215 0.000 2.240 98 K HA 0.428 4.755 4.320 0.012 0.000 0.271 98 K C -1.017 175.682 176.600 0.165 0.000 1.018 98 K CA -0.319 56.055 56.287 0.146 0.000 0.874 98 K CB 0.734 33.291 32.500 0.097 0.000 1.098 98 K HN 0.680 nan 8.250 nan 0.000 0.458 99 T N 3.276 117.922 114.554 0.154 0.000 2.780 99 T HA 0.248 4.605 4.350 0.012 0.000 0.294 99 T C -0.725 174.037 174.700 0.104 0.000 0.949 99 T CA -0.288 61.910 62.100 0.165 0.000 1.074 99 T CB 1.136 70.119 68.868 0.191 0.000 0.910 99 T HN 0.574 nan 8.240 nan 0.000 0.501 100 T N 4.405 119.015 114.554 0.093 0.000 3.050 100 T HA 0.282 4.639 4.350 0.012 0.000 0.310 100 T C -0.534 174.192 174.700 0.043 0.000 0.978 100 T CA -0.824 61.311 62.100 0.057 0.000 1.013 100 T CB 1.137 70.038 68.868 0.054 0.000 1.000 100 T HN 0.502 nan 8.240 nan 0.000 0.447 101 Q N 2.327 122.139 119.800 0.021 0.000 2.278 101 Q HA 0.711 5.058 4.340 0.012 0.000 0.257 101 Q C -0.170 175.838 176.000 0.014 0.000 0.928 101 Q CA -0.919 54.891 55.803 0.011 0.000 0.932 101 Q CB 2.100 30.823 28.738 -0.025 0.000 1.221 101 Q HN 0.614 nan 8.270 nan 0.000 0.434 102 V N -0.792 119.134 119.914 0.020 0.000 3.114 102 V HA 0.517 4.644 4.120 0.012 0.000 0.308 102 V C -1.201 174.901 176.094 0.014 0.000 1.168 102 V CA -1.123 61.187 62.300 0.017 0.000 1.015 102 V CB 2.433 34.269 31.823 0.022 0.000 1.050 102 V HN 0.757 nan 8.190 nan 0.000 0.433 103 E N 2.151 122.353 120.200 0.003 0.000 2.101 103 E HA 0.561 4.918 4.350 0.012 0.000 0.260 103 E C -0.872 175.707 176.600 -0.036 0.000 0.897 103 E CA -0.529 55.861 56.400 -0.016 0.000 0.744 103 E CB 1.710 31.395 29.700 -0.024 0.000 1.140 103 E HN 0.625 nan 8.360 nan 0.000 0.419 104 K N 0.948 121.329 120.400 -0.031 0.000 2.349 104 K HA 0.431 4.759 4.320 0.012 0.000 0.243 104 K C -0.438 176.115 176.600 -0.078 0.000 1.058 104 K CA -0.991 55.280 56.287 -0.027 0.000 0.871 104 K CB 1.567 34.100 32.500 0.056 0.000 1.337 104 K HN 0.401 nan 8.250 nan 0.000 0.469 105 H N 1.078 120.168 119.070 0.033 0.000 2.551 105 H HA 0.283 4.843 4.556 0.006 0.000 0.358 105 H C -0.103 175.234 175.328 0.016 0.000 1.151 105 H CA -0.030 56.030 56.048 0.020 0.000 1.374 105 H CB 0.879 30.644 29.762 0.005 0.000 1.473 105 H HN 0.471 nan 8.280 nan 0.000 0.574 106 I N -0.075 120.554 120.570 0.099 0.000 2.646 106 I HA 0.511 4.688 4.170 0.012 0.000 0.299 106 I C -0.763 175.260 176.117 -0.158 0.000 1.036 106 I CA -0.955 60.317 61.300 -0.047 0.000 1.074 106 I CB 2.021 40.011 38.000 -0.018 0.000 1.258 106 I HN 0.307 nan 8.210 nan 0.000 0.430 107 I N 6.051 126.406 120.570 -0.358 0.000 2.406 107 I HA 0.549 4.727 4.170 0.012 0.000 0.290 107 I C -0.379 175.465 176.117 -0.456 0.000 0.999 107 I CA -0.903 60.227 61.300 -0.284 0.000 1.124 107 I CB 1.972 39.853 38.000 -0.197 0.000 1.289 107 I HN 0.591 nan 8.210 nan 0.000 0.441 108 V N 2.920 122.692 119.914 -0.236 0.000 3.040 108 V HA 0.934 5.062 4.120 0.012 0.000 0.312 108 V C -0.371 175.737 176.094 0.023 0.000 1.115 108 V CA -0.727 61.462 62.300 -0.185 0.000 0.998 108 V CB 1.775 33.518 31.823 -0.133 0.000 1.042 108 V HN 0.734 nan 8.190 nan 0.000 0.433 109 A N 1.531 124.404 122.820 0.088 0.000 2.306 109 A HA 0.822 5.149 4.320 0.012 0.000 0.314 109 A C -0.158 177.518 177.584 0.152 0.000 1.164 109 A CA -0.350 51.780 52.037 0.156 0.000 0.822 109 A CB 0.737 19.851 19.000 0.191 0.000 1.130 109 A HN 1.218 nan 8.150 nan 0.000 0.496 110 c N 0.718 119.428 118.600 0.184 0.000 2.614 110 c HA 1.006 5.583 4.570 0.012 0.000 0.320 110 c C 0.764 174.909 174.090 0.092 0.000 1.200 110 c CA 0.195 56.592 56.329 0.113 0.000 1.700 110 c CB 1.340 43.883 42.510 0.055 0.000 2.275 110 c HN 1.307 nan 8.230 nan 0.000 0.492 111 G N -0.045 108.785 108.800 0.051 0.000 2.559 111 G HA2 0.759 4.726 3.960 0.012 0.000 0.291 111 G HA3 0.759 4.726 3.960 0.012 0.000 0.291 111 G C -0.504 174.409 174.900 0.022 0.000 1.424 111 G CA 0.568 45.691 45.100 0.039 0.000 0.786 111 G HN 1.916 nan 8.290 nan 0.000 0.485 112 G N -0.620 108.191 108.800 0.018 0.000 2.828 112 G HA2 0.258 4.225 3.960 0.012 0.000 0.463 112 G HA3 0.258 4.225 3.960 0.012 0.000 0.463 112 G C -0.967 173.936 174.900 0.005 0.000 1.394 112 G CA -0.155 44.951 45.100 0.011 0.000 0.862 112 G HN 0.909 nan 8.290 nan 0.000 0.540 113 K N 1.477 121.878 120.400 0.003 0.000 2.613 113 K HA 0.409 4.736 4.320 0.012 0.000 0.248 113 K C -1.672 174.926 176.600 -0.003 0.000 0.959 113 K CA -1.132 55.154 56.287 -0.001 0.000 0.855 113 K CB 1.860 34.360 32.500 0.000 0.000 1.143 113 K HN 0.783 nan 8.250 nan 0.000 0.437 114 P HA 0.094 nan 4.420 nan 0.000 0.269 114 P C -0.203 177.088 177.300 -0.016 0.000 1.215 114 P CA -0.326 62.765 63.100 -0.014 0.000 0.780 114 P CB 0.797 32.487 31.700 -0.017 0.000 0.898 115 S N 0.905 116.589 115.700 -0.027 0.000 2.429 115 S HA 0.316 4.793 4.470 0.012 0.000 0.292 115 S C 0.226 174.798 174.600 -0.046 0.000 1.183 115 S CA -0.688 57.493 58.200 -0.031 0.000 1.088 115 S CB -1.063 62.108 63.200 -0.048 0.000 1.018 115 S HN 0.393 nan 8.310 nan 0.000 0.511 116 V N 3.399 123.300 119.914 -0.021 0.000 3.113 116 V HA 0.779 4.906 4.120 0.012 0.000 0.316 116 V C -2.915 173.181 176.094 0.003 0.000 1.125 116 V CA -3.096 59.193 62.300 -0.018 0.000 1.026 116 V CB 1.001 32.822 31.823 -0.003 0.000 1.080 116 V HN 0.493 nan 8.190 nan 0.000 0.444 117 P HA 0.243 nan 4.420 nan 0.000 0.267 117 P C 0.358 177.691 177.300 0.055 0.000 1.205 117 P CA 0.374 63.495 63.100 0.035 0.000 0.765 117 P CB 0.867 32.587 31.700 0.033 0.000 0.828 118 V N -0.058 119.906 119.914 0.083 0.000 3.382 118 V HA 0.418 4.545 4.120 0.012 0.000 0.296 118 V C -0.251 175.946 176.094 0.172 0.000 1.529 118 V CA 0.067 62.426 62.300 0.099 0.000 1.048 118 V CB -0.677 31.194 31.823 0.080 0.000 0.878 118 V HN 0.576 nan 8.190 nan 0.000 0.442 119 H N -0.073 119.023 119.070 0.043 0.000 3.155 119 H HA 0.496 5.060 4.556 0.012 0.000 0.328 119 H C -2.016 173.348 175.328 0.061 0.000 1.059 119 H CA -0.725 55.354 56.048 0.052 0.000 1.378 119 H CB 1.515 31.294 29.762 0.028 0.000 1.998 119 H HN 0.167 nan 8.280 nan 0.000 0.480 120 F N 4.610 124.216 119.950 -0.574 0.000 2.421 120 F HA 0.217 4.749 4.527 0.008 0.000 0.358 120 F C 0.628 176.022 175.800 -0.677 0.000 1.115 120 F CA -0.005 57.727 58.000 -0.447 0.000 1.160 120 F CB 0.880 39.701 39.000 -0.298 0.000 1.123 120 F HN 0.787 nan 8.300 nan 0.000 0.508 121 D N 3.500 123.513 120.400 -0.645 0.000 2.262 121 D HA 0.388 5.035 4.640 0.012 0.000 0.212 121 D C -0.259 175.957 176.300 -0.141 0.000 0.964 121 D CA 1.118 54.952 54.000 -0.276 0.000 0.875 121 D CB 0.475 41.210 40.800 -0.107 0.000 0.996 121 D HN 0.626 nan 8.370 nan 0.000 0.497 122 A N -1.127 121.494 122.820 -0.332 0.000 2.490 122 A HA 0.540 4.867 4.320 0.012 0.000 0.292 122 A C -1.391 176.164 177.584 -0.049 0.000 1.047 122 A CA -0.285 51.743 52.037 -0.014 0.000 0.632 122 A CB 0.462 19.460 19.000 -0.003 0.000 1.323 122 A HN 0.162 nan 8.150 nan 0.000 0.448 123 S N -0.472 115.328 115.700 0.166 0.000 2.513 123 S HA 0.857 5.334 4.470 0.012 0.000 0.299 123 S C -0.550 174.110 174.600 0.101 0.000 1.087 123 S CA -0.162 58.140 58.200 0.169 0.000 1.012 123 S CB 1.368 64.718 63.200 0.250 0.000 1.044 123 S HN 2.294 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.127 4.120 0.012 0.000 0.244 124 V CA 0.000 62.354 62.300 0.090 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556