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 2fnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYHF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 Q N 0.536 120.333 119.800 -0.005 0.000 2.296 2 Q HA 0.510 3.976 4.340 -1.456 0.000 0.262 2 Q C -0.170 175.836 176.000 0.010 0.000 0.981 2 Q CA 0.339 56.132 55.803 -0.017 0.000 0.905 2 Q CB 0.620 29.355 28.738 -0.006 0.000 1.186 2 Q HN 0.757 nan 8.270 nan 0.000 0.399 3 c N 3.323 121.884 118.600 -0.064 0.000 2.969 3 c HA 0.505 4.201 4.570 -1.456 0.000 0.260 3 c C -0.457 173.305 174.090 -0.548 0.000 1.618 3 c CA 0.139 56.414 56.329 -0.091 0.000 1.774 3 c CB -1.321 41.139 42.510 -0.082 0.000 3.063 3 c HN 0.840 nan 8.230 nan 0.000 0.506 4 S N -0.746 114.602 115.700 -0.588 0.000 2.638 4 S HA 0.832 4.428 4.470 -1.456 0.000 0.274 4 S C -1.400 172.836 174.600 -0.607 0.000 1.157 4 S CA -0.598 57.071 58.200 -0.883 0.000 0.826 4 S CB 1.911 64.805 63.200 -0.510 0.000 1.139 4 S HN 0.235 nan 8.310 nan 0.000 0.474 5 V N 0.618 120.197 119.914 -0.558 0.000 2.971 5 V HA 0.608 3.854 4.120 -1.456 0.000 0.309 5 V C -2.083 173.845 176.094 -0.278 0.000 1.130 5 V CA -0.643 61.497 62.300 -0.267 0.000 0.964 5 V CB 2.180 33.943 31.823 -0.100 0.000 1.029 5 V HN 1.045 nan 8.190 nan 0.000 0.427 6 D N 5.526 125.812 120.400 -0.190 0.000 2.256 6 D HA 0.527 4.293 4.640 -1.456 0.000 0.240 6 D C -0.509 175.705 176.300 -0.144 0.000 1.062 6 D CA 0.239 54.138 54.000 -0.168 0.000 0.832 6 D CB 2.366 43.099 40.800 -0.111 0.000 1.135 6 D HN 0.655 nan 8.370 nan 0.000 0.484 7 I N 0.562 121.035 120.570 -0.162 0.000 2.608 7 I HA 0.232 3.529 4.170 -1.456 0.000 0.295 7 I C -1.229 174.889 176.117 0.001 0.000 1.049 7 I CA -0.632 60.599 61.300 -0.115 0.000 1.063 7 I CB 1.841 39.676 38.000 -0.274 0.000 1.248 7 I HN 0.067 nan 8.210 nan 0.000 0.424 8 Q N 5.186 125.038 119.800 0.086 0.000 2.312 8 Q HA 0.520 3.987 4.340 -1.456 0.000 0.263 8 Q C -0.567 175.547 176.000 0.190 0.000 0.995 8 Q CA -0.857 55.019 55.803 0.122 0.000 0.853 8 Q CB 2.275 31.065 28.738 0.087 0.000 1.300 8 Q HN 0.843 nan 8.270 nan 0.000 0.448 9 G N 2.211 111.087 108.800 0.127 0.000 2.417 9 G HA2 0.443 3.529 3.960 -1.456 0.000 0.320 9 G HA3 0.443 3.529 3.960 -1.456 0.000 0.320 9 G C -0.515 174.300 174.900 -0.142 0.000 1.204 9 G CA -0.397 44.605 45.100 -0.163 0.000 0.923 9 G HN 0.646 nan 8.290 nan 0.000 0.466 10 N N 0.311 118.929 118.700 -0.137 0.000 2.906 10 N HA 0.323 4.189 4.740 -1.456 0.000 0.327 10 N C -0.074 175.522 175.510 0.144 0.000 1.344 10 N CA -0.998 52.094 53.050 0.070 0.000 0.823 10 N CB 0.937 39.455 38.487 0.052 0.000 1.351 10 N HN 0.113 nan 8.380 nan 0.000 0.604 11 D N -1.167 119.330 120.400 0.161 0.000 2.363 11 D HA 0.015 3.782 4.640 -1.456 0.000 0.226 11 D C 0.185 176.503 176.300 0.030 0.000 1.020 11 D CA 0.758 54.835 54.000 0.128 0.000 0.892 11 D CB -0.045 40.817 40.800 0.103 0.000 0.900 11 D HN 0.480 nan 8.370 nan 0.000 0.531 12 Q N -0.362 119.436 119.800 -0.004 0.000 2.222 12 Q HA 0.287 3.754 4.340 -1.456 0.000 0.206 12 Q C 0.389 176.320 176.000 -0.116 0.000 0.877 12 Q CA -0.188 55.586 55.803 -0.048 0.000 0.958 12 Q CB 0.106 28.824 28.738 -0.034 0.000 1.075 12 Q HN 0.097 nan 8.270 nan 0.000 0.483 13 M N 0.728 120.231 119.600 -0.163 0.000 2.297 13 M HA -0.276 3.331 4.480 -1.456 0.000 0.200 13 M C -1.484 174.602 176.300 -0.358 0.000 0.414 13 M CA 0.645 55.741 55.300 -0.340 0.000 0.449 13 M CB -0.308 32.060 32.600 -0.387 0.000 1.436 13 M HN 0.141 nan 8.290 nan 0.000 0.912 14 Q N 0.362 119.958 119.800 -0.341 0.000 2.356 14 Q HA 0.502 3.969 4.340 -1.456 0.000 0.270 14 Q C -0.888 174.947 176.000 -0.274 0.000 1.058 14 Q CA -0.447 55.204 55.803 -0.254 0.000 0.802 14 Q CB 1.603 30.282 28.738 -0.097 0.000 1.303 14 Q HN 0.279 nan 8.270 nan 0.000 0.444 15 F N 2.149 122.070 119.950 -0.049 0.000 2.382 15 F HA 0.099 3.770 4.527 -1.427 0.000 0.331 15 F C 1.690 177.521 175.800 0.050 0.000 1.121 15 F CA -0.571 57.449 58.000 0.033 0.000 1.183 15 F CB 0.489 39.616 39.000 0.213 0.000 1.207 15 F HN 0.504 nan 8.300 nan 0.000 0.555 16 N N -0.744 118.118 118.700 0.271 0.000 2.398 16 N HA -0.022 3.844 4.740 -1.456 0.000 0.188 16 N C 0.000 175.604 175.510 0.156 0.000 1.122 16 N CA 0.259 53.401 53.050 0.154 0.000 0.866 16 N CB 0.134 38.680 38.487 0.098 0.000 0.970 16 N HN 0.517 nan 8.380 nan 0.000 0.462 17 T N -0.817 113.872 114.554 0.224 0.000 2.900 17 T HA 0.415 3.891 4.350 -1.456 0.000 0.303 17 T C -1.067 173.854 174.700 0.367 0.000 1.142 17 T CA -0.781 61.449 62.100 0.217 0.000 1.007 17 T CB 0.869 69.826 68.868 0.149 0.000 1.156 17 T HN 0.151 nan 8.240 nan 0.000 0.490 18 N N 1.326 120.216 118.700 0.315 0.000 2.291 18 N HA 0.538 4.404 4.740 -1.456 0.000 0.244 18 N C -0.889 174.814 175.510 0.322 0.000 1.216 18 N CA -0.372 52.874 53.050 0.326 0.000 0.879 18 N CB 1.242 39.814 38.487 0.141 0.000 1.167 18 N HN 0.689 nan 8.380 nan 0.000 0.515 19 A N 1.103 124.165 122.820 0.403 0.000 2.480 19 A HA 0.536 3.982 4.320 -1.456 0.000 0.289 19 A C -1.357 176.400 177.584 0.287 0.000 1.044 19 A CA -0.400 51.842 52.037 0.342 0.000 0.761 19 A CB 0.830 19.946 19.000 0.194 0.000 1.289 19 A HN 0.107 nan 8.150 nan 0.000 0.401 20 I N 2.421 123.181 120.570 0.316 0.000 2.465 20 I HA 0.519 3.815 4.170 -1.456 0.000 0.291 20 I C 0.258 176.432 176.117 0.096 0.000 1.014 20 I CA -0.535 60.861 61.300 0.160 0.000 1.093 20 I CB 2.633 40.687 38.000 0.090 0.000 1.267 20 I HN 0.729 nan 8.210 nan 0.000 0.431 21 T N 3.091 117.667 114.554 0.037 0.000 2.823 21 T HA 0.680 4.157 4.350 -1.456 0.000 0.279 21 T C -0.524 174.082 174.700 -0.156 0.000 0.998 21 T CA -0.730 61.357 62.100 -0.022 0.000 0.994 21 T CB 1.701 70.581 68.868 0.020 0.000 0.960 21 T HN 0.181 nan 8.240 nan 0.000 0.448 22 V N 3.351 123.113 119.914 -0.253 0.000 2.398 22 V HA 0.333 3.580 4.120 -1.456 0.000 0.286 22 V C 0.265 176.278 176.094 -0.135 0.000 1.026 22 V CA -0.905 61.152 62.300 -0.405 0.000 0.868 22 V CB 1.398 32.854 31.823 -0.610 0.000 0.982 22 V HN 1.021 nan 8.190 nan 0.000 0.443 23 D N 4.373 124.750 120.400 -0.039 0.000 2.425 23 D HA 0.019 3.785 4.640 -1.456 0.000 0.247 23 D C 1.080 177.373 176.300 -0.012 0.000 1.147 23 D CA -0.296 53.703 54.000 -0.002 0.000 0.879 23 D CB 1.643 42.461 40.800 0.029 0.000 1.179 23 D HN 0.629 nan 8.370 nan 0.000 0.456 24 K N 1.587 121.983 120.400 -0.008 0.000 2.365 24 K HA -0.125 3.321 4.320 -1.456 0.000 0.199 24 K C 1.436 178.035 176.600 -0.001 0.000 1.045 24 K CA 1.474 57.758 56.287 -0.006 0.000 0.962 24 K CB -0.524 31.978 32.500 0.004 0.000 0.759 24 K HN 0.218 nan 8.250 nan 0.000 0.469 25 S N -0.326 115.375 115.700 0.002 0.000 2.489 25 S HA 0.031 3.627 4.470 -1.456 0.000 0.228 25 S C 0.622 175.222 174.600 0.000 0.000 0.995 25 S CA -0.167 58.034 58.200 0.002 0.000 0.934 25 S CB -0.922 62.279 63.200 0.003 0.000 0.771 25 S HN 0.317 nan 8.310 nan 0.000 0.522 26 c N 2.960 121.563 118.600 0.005 0.000 2.653 26 c HA 0.295 3.991 4.570 -1.456 0.000 0.421 26 c C 1.719 175.800 174.090 -0.015 0.000 1.334 26 c CA -0.579 55.752 56.329 0.002 0.000 1.885 26 c CB 0.024 42.557 42.510 0.038 0.000 2.645 26 c HN 0.566 nan 8.230 nan 0.000 0.601 27 K N 0.854 121.240 120.400 -0.025 0.000 2.186 27 K HA -0.011 3.435 4.320 -1.456 0.000 0.202 27 K C 0.424 176.994 176.600 -0.051 0.000 1.052 27 K CA 1.018 57.288 56.287 -0.028 0.000 0.965 27 K CB 0.062 32.548 32.500 -0.023 0.000 0.746 27 K HN 0.658 nan 8.250 nan 0.000 0.457 28 Q N -0.885 118.870 119.800 -0.075 0.000 2.451 28 Q HA 0.478 3.944 4.340 -1.456 0.000 0.281 28 Q C -1.709 174.192 176.000 -0.165 0.000 1.099 28 Q CA -0.668 55.053 55.803 -0.138 0.000 0.806 28 Q CB 2.138 30.805 28.738 -0.119 0.000 1.419 28 Q HN 0.005 nan 8.270 nan 0.000 0.427 29 F N -0.082 119.539 119.950 -0.549 0.000 2.569 29 F HA 0.655 4.292 4.527 -1.483 0.000 0.312 29 F C -1.036 174.431 175.800 -0.555 0.000 1.109 29 F CA -0.258 57.383 58.000 -0.598 0.000 0.919 29 F CB 2.095 40.602 39.000 -0.822 0.000 1.211 29 F HN 0.388 nan 8.300 nan 0.000 0.446 30 T N 5.227 119.203 114.554 -0.963 0.000 2.824 30 T HA 0.572 4.049 4.350 -1.456 0.000 0.282 30 T C -1.195 173.094 174.700 -0.686 0.000 0.993 30 T CA -0.538 61.207 62.100 -0.591 0.000 0.967 30 T CB 1.579 70.192 68.868 -0.424 0.000 0.960 30 T HN 0.323 nan 8.240 nan 0.000 0.441 31 V N 4.870 124.518 119.914 -0.443 0.000 2.384 31 V HA 0.399 3.645 4.120 -1.456 0.000 0.287 31 V C -0.169 175.678 176.094 -0.412 0.000 1.020 31 V CA -1.027 60.928 62.300 -0.575 0.000 0.850 31 V CB 1.319 32.520 31.823 -1.038 0.000 0.987 31 V HN 0.771 nan 8.190 nan 0.000 0.436 32 N N 4.701 123.187 118.700 -0.356 0.000 2.527 32 N HA 0.343 4.209 4.740 -1.456 0.000 0.236 32 N C -0.803 174.593 175.510 -0.189 0.000 0.999 32 N CA -0.394 52.522 53.050 -0.222 0.000 0.935 32 N CB 2.060 40.438 38.487 -0.181 0.000 1.132 32 N HN 0.519 nan 8.380 nan 0.000 0.511 33 L N 2.479 123.625 121.223 -0.128 0.000 2.275 33 L HA 0.390 3.856 4.340 -1.456 0.000 0.288 33 L C 0.169 177.066 176.870 0.045 0.000 1.046 33 L CA -0.223 54.595 54.840 -0.036 0.000 0.805 33 L CB 0.866 42.958 42.059 0.055 0.000 1.193 33 L HN 0.433 nan 8.230 nan 0.000 0.426 34 S N 3.021 118.766 115.700 0.075 0.000 2.536 34 S HA 0.491 4.087 4.470 -1.456 0.000 0.298 34 S C -0.682 174.042 174.600 0.207 0.000 1.083 34 S CA -0.659 57.610 58.200 0.116 0.000 0.995 34 S CB 1.365 64.608 63.200 0.071 0.000 1.058 34 S HN 0.742 nan 8.310 nan 0.000 0.488 35 H N 3.108 122.241 119.070 0.105 0.000 2.539 35 H HA 0.505 4.193 4.556 -1.447 0.000 0.247 35 H C -2.822 172.555 175.328 0.081 0.000 1.363 35 H CA -2.294 53.834 56.048 0.133 0.000 1.371 35 H CB 0.711 30.556 29.762 0.138 0.000 1.438 35 H HN 0.486 nan 8.280 nan 0.000 0.523 36 P HA 0.377 nan 4.420 nan 0.000 0.269 36 P C 0.427 177.851 177.300 0.206 0.000 1.215 36 P CA 0.582 63.786 63.100 0.174 0.000 0.780 36 P CB 1.627 33.403 31.700 0.126 0.000 0.898 37 G N 1.858 110.697 108.800 0.065 0.000 2.302 37 G HA2 0.051 3.137 3.960 -1.456 0.000 0.276 37 G HA3 0.051 3.137 3.960 -1.456 0.000 0.276 37 G C -0.781 174.094 174.900 -0.042 0.000 1.316 37 G CA -0.100 45.019 45.100 0.032 0.000 0.988 37 G HN 0.626 nan 8.290 nan 0.000 0.479 38 N N -0.966 117.708 118.700 -0.044 0.000 2.217 38 N HA 0.317 4.183 4.740 -1.456 0.000 0.239 38 N C -0.143 175.328 175.510 -0.065 0.000 1.330 38 N CA -0.200 52.816 53.050 -0.056 0.000 0.838 38 N CB 0.364 38.835 38.487 -0.027 0.000 1.287 38 N HN 0.555 nan 8.380 nan 0.000 0.498 39 L N 1.412 122.582 121.223 -0.088 0.000 2.325 39 L HA 0.606 4.072 4.340 -1.456 0.000 0.279 39 L C -2.015 174.786 176.870 -0.116 0.000 1.054 39 L CA -2.025 52.770 54.840 -0.075 0.000 0.804 39 L CB 1.622 43.653 42.059 -0.047 0.000 1.200 39 L HN -0.039 nan 8.230 nan 0.000 0.436 40 P HA 0.029 nan 4.420 nan 0.000 0.274 40 P C -0.121 177.145 177.300 -0.056 0.000 1.256 40 P CA -0.509 62.556 63.100 -0.058 0.000 0.795 40 P CB 0.960 32.651 31.700 -0.014 0.000 1.038 41 K N 1.247 121.633 120.400 -0.024 0.000 2.209 41 K HA -0.170 3.276 4.320 -1.456 0.000 0.204 41 K C 1.440 178.107 176.600 0.113 0.000 1.048 41 K CA 1.663 57.961 56.287 0.018 0.000 0.940 41 K CB -0.318 32.221 32.500 0.065 0.000 0.729 41 K HN 0.418 nan 8.250 nan 0.000 0.451 42 N N -0.094 118.690 118.700 0.140 0.000 2.467 42 N HA -0.079 3.787 4.740 -1.456 0.000 0.184 42 N C 1.222 176.902 175.510 0.285 0.000 1.106 42 N CA 0.752 53.958 53.050 0.259 0.000 0.892 42 N CB 0.155 38.738 38.487 0.160 0.000 0.969 42 N HN 0.036 nan 8.380 nan 0.000 0.454 43 V N -0.601 119.383 119.914 0.116 0.000 2.922 43 V HA 0.244 3.490 4.120 -1.456 0.000 0.242 43 V C 1.074 177.116 176.094 -0.087 0.000 1.094 43 V CA 0.949 63.302 62.300 0.088 0.000 1.106 43 V CB -0.204 31.642 31.823 0.038 0.000 0.799 43 V HN 0.332 nan 8.190 nan 0.000 0.474 44 M N 0.534 119.946 119.600 -0.313 0.000 3.615 44 M HA 0.495 4.101 4.480 -1.456 0.000 0.484 44 M C 0.377 176.266 176.300 -0.686 0.000 1.686 44 M CA -0.265 54.755 55.300 -0.466 0.000 0.713 44 M CB 0.313 32.811 32.600 -0.170 0.000 1.471 44 M HN 0.150 nan 8.290 nan 0.000 0.538 45 G N 0.675 108.965 108.800 -0.850 0.000 2.432 45 G HA2 0.343 3.429 3.960 -1.456 0.000 0.239 45 G HA3 0.343 3.429 3.960 -1.456 0.000 0.239 45 G C -0.849 173.788 174.900 -0.439 0.000 1.291 45 G CA 0.044 44.908 45.100 -0.393 0.000 0.863 45 G HN 0.575 nan 8.290 nan 0.000 0.560 46 H N 0.673 119.791 119.070 0.080 0.000 2.637 46 H HA 0.399 4.080 4.556 -1.458 0.000 0.363 46 H C -0.002 175.457 175.328 0.218 0.000 1.131 46 H CA -0.836 55.264 56.048 0.088 0.000 1.183 46 H CB 2.255 31.975 29.762 -0.070 0.000 1.637 46 H HN 0.695 nan 8.280 nan 0.000 0.531 47 N N 0.384 119.335 118.700 0.417 0.000 2.701 47 N HA 0.260 4.126 4.740 -1.456 0.000 0.290 47 N C -1.522 174.290 175.510 0.504 0.000 1.338 47 N CA -0.971 52.309 53.050 0.384 0.000 0.799 47 N CB 1.700 40.359 38.487 0.287 0.000 1.491 47 N HN 0.594 nan 8.380 nan 0.000 0.540 48 W N 0.571 121.981 121.300 0.184 0.000 2.554 48 W HA 0.693 5.277 4.660 -0.127 0.000 0.324 48 W C -1.920 174.557 176.519 -0.070 0.000 1.018 48 W CA -0.515 56.875 57.345 0.075 0.000 1.243 48 W CB 1.158 30.578 29.460 -0.067 0.000 1.345 48 W HN 0.348 nan 8.180 nan 0.000 0.441 49 V N 7.429 126.894 119.914 -0.749 0.000 2.709 49 V HA 0.504 3.750 4.120 -1.456 0.000 0.308 49 V C -1.119 174.155 176.094 -1.367 0.000 1.062 49 V CA -1.033 60.763 62.300 -0.840 0.000 0.901 49 V CB 1.613 33.040 31.823 -0.660 0.000 1.003 49 V HN 0.412 nan 8.190 nan 0.000 0.425 50 L N 4.755 125.418 121.223 -0.933 0.000 2.341 50 L HA 0.938 4.404 4.340 -1.456 0.000 0.278 50 L C -0.025 176.691 176.870 -0.257 0.000 1.005 50 L CA 0.543 54.966 54.840 -0.695 0.000 0.818 50 L CB 1.844 43.476 42.059 -0.712 0.000 1.259 50 L HN 0.932 nan 8.230 nan 0.000 0.418 51 S N 1.098 116.823 115.700 0.042 0.000 2.705 51 S HA 0.703 4.300 4.470 -1.456 0.000 0.280 51 S C -0.354 174.412 174.600 0.277 0.000 1.174 51 S CA -0.184 58.129 58.200 0.188 0.000 0.823 51 S CB 0.958 64.323 63.200 0.275 0.000 1.162 51 S HN 0.880 nan 8.310 nan 0.000 0.487 52 T N -1.139 113.529 114.554 0.190 0.000 2.860 52 T HA 0.569 4.045 4.350 -1.456 0.000 0.299 52 T C 1.605 176.268 174.700 -0.060 0.000 1.045 52 T CA -0.187 61.905 62.100 -0.013 0.000 1.071 52 T CB 0.490 69.296 68.868 -0.104 0.000 0.985 52 T HN 1.333 nan 8.240 nan 0.000 0.537 53 A N 1.747 124.417 122.820 -0.251 0.000 1.978 53 A HA 0.144 3.591 4.320 -1.456 0.000 0.220 53 A C 2.607 180.169 177.584 -0.036 0.000 1.170 53 A CA 1.702 53.658 52.037 -0.135 0.000 0.636 53 A CB -1.426 17.389 19.000 -0.308 0.000 0.810 53 A HN 1.244 nan 8.150 nan 0.000 0.448 54 A N -0.436 122.337 122.820 -0.077 0.000 1.968 54 A HA -0.094 3.352 4.320 -1.456 0.000 0.217 54 A C 1.613 179.173 177.584 -0.040 0.000 1.169 54 A CA 1.654 53.659 52.037 -0.054 0.000 0.638 54 A CB -0.332 18.632 19.000 -0.061 0.000 0.812 54 A HN 0.420 nan 8.150 nan 0.000 0.446 55 D N -0.990 119.395 120.400 -0.025 0.000 2.323 55 D HA -0.031 3.736 4.640 -1.456 0.000 0.209 55 D C 1.758 178.037 176.300 -0.034 0.000 0.973 55 D CA 0.723 54.718 54.000 -0.008 0.000 0.874 55 D CB -0.200 40.619 40.800 0.032 0.000 0.930 55 D HN 0.578 nan 8.370 nan 0.000 0.521 56 M N 0.476 120.030 119.600 -0.076 0.000 2.065 56 M HA -0.300 3.306 4.480 -1.456 0.000 0.259 56 M C 2.108 178.180 176.300 -0.380 0.000 1.069 56 M CA 1.693 56.806 55.300 -0.311 0.000 1.110 56 M CB 0.084 32.451 32.600 -0.388 0.000 1.328 56 M HN -0.187 nan 8.290 nan 0.000 0.405 57 Q N 0.309 119.966 119.800 -0.238 0.000 2.124 57 Q HA -0.070 3.396 4.340 -1.456 0.000 0.202 57 Q C 1.871 177.787 176.000 -0.139 0.000 0.977 57 Q CA 2.362 58.046 55.803 -0.198 0.000 0.850 57 Q CB -1.021 27.640 28.738 -0.129 0.000 0.901 57 Q HN 0.671 nan 8.270 nan 0.000 0.429 58 G N -0.694 108.050 108.800 -0.094 0.000 2.422 58 G HA2 -0.155 2.932 3.960 -1.456 0.000 0.218 58 G HA3 -0.155 2.932 3.960 -1.456 0.000 0.218 58 G C 1.438 176.320 174.900 -0.030 0.000 1.140 58 G CA 0.837 45.907 45.100 -0.050 0.000 0.775 58 G HN 0.299 nan 8.290 nan 0.000 0.545 59 V N 0.497 120.393 119.914 -0.029 0.000 2.295 59 V HA -0.165 3.081 4.120 -1.456 0.000 0.246 59 V C 3.006 179.131 176.094 0.051 0.000 1.049 59 V CA 1.463 63.795 62.300 0.053 0.000 1.024 59 V CB -0.303 31.629 31.823 0.181 0.000 0.648 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.367 119.511 119.914 -0.059 0.000 2.343 60 V HA -0.267 2.979 4.120 -1.456 0.000 0.247 60 V C 2.569 178.649 176.094 -0.023 0.000 1.051 60 V CA 2.646 64.921 62.300 -0.042 0.000 1.036 60 V CB -0.862 30.855 31.823 -0.177 0.000 0.654 60 V HN 0.599 nan 8.190 nan 0.000 0.451 61 T N -0.610 113.919 114.554 -0.042 0.000 2.708 61 T HA -0.181 3.295 4.350 -1.456 0.000 0.266 61 T C 1.691 176.391 174.700 0.001 0.000 1.037 61 T CA 1.642 63.725 62.100 -0.027 0.000 1.146 61 T CB -0.354 68.493 68.868 -0.035 0.000 0.865 61 T HN 0.436 nan 8.240 nan 0.000 0.435 62 D N 0.620 121.028 120.400 0.012 0.000 2.178 62 D HA -0.005 3.762 4.640 -1.456 0.000 0.202 62 D C 2.295 178.627 176.300 0.053 0.000 0.974 62 D CA 1.014 55.031 54.000 0.027 0.000 0.841 62 D CB -0.586 40.231 40.800 0.028 0.000 0.953 62 D HN 0.474 nan 8.370 nan 0.000 0.478 63 G N 0.174 109.019 108.800 0.074 0.000 2.394 63 G HA2 -0.210 2.876 3.960 -1.456 0.000 0.215 63 G HA3 -0.210 2.876 3.960 -1.456 0.000 0.215 63 G C 1.603 176.611 174.900 0.179 0.000 1.165 63 G CA 0.369 45.544 45.100 0.125 0.000 0.784 63 G HN 0.151 nan 8.290 nan 0.000 0.535 64 M N 1.144 120.808 119.600 0.108 0.000 2.229 64 M HA 0.166 3.772 4.480 -1.456 0.000 0.264 64 M C 2.741 179.130 176.300 0.149 0.000 1.063 64 M CA 1.295 56.670 55.300 0.127 0.000 1.114 64 M CB -0.073 32.491 32.600 -0.059 0.000 1.387 64 M HN 0.261 nan 8.290 nan 0.000 0.420 65 A N -1.524 121.339 122.820 0.072 0.000 2.066 65 A HA -0.047 3.399 4.320 -1.456 0.000 0.218 65 A C 2.278 179.878 177.584 0.026 0.000 1.157 65 A CA 1.556 53.617 52.037 0.040 0.000 0.670 65 A CB -0.622 18.390 19.000 0.019 0.000 0.804 65 A HN 0.400 nan 8.150 nan 0.000 0.453 66 S N -1.044 114.677 115.700 0.035 0.000 2.428 66 S HA 0.339 3.935 4.470 -1.456 0.000 0.230 66 S C 1.184 175.724 174.600 -0.099 0.000 1.014 66 S CA 0.845 59.038 58.200 -0.011 0.000 0.957 66 S CB -0.480 62.727 63.200 0.011 0.000 0.784 66 S HN 1.672 nan 8.310 nan 0.000 0.499 67 G N 0.585 109.299 108.800 -0.145 0.000 2.787 67 G HA2 -0.198 2.888 3.960 -1.456 0.000 0.685 67 G HA3 -0.198 2.888 3.960 -1.456 0.000 0.685 67 G C 0.267 174.590 174.900 -0.962 0.000 1.437 67 G CA -0.172 44.666 45.100 -0.437 0.000 0.872 67 G HN 0.286 nan 8.290 nan 0.000 0.566 68 L N 0.511 121.012 121.223 -1.203 0.000 2.079 68 L HA -0.136 3.330 4.340 -1.456 0.000 0.210 68 L C 2.889 179.513 176.870 -0.411 0.000 1.081 68 L CA 2.953 57.215 54.840 -0.965 0.000 0.752 68 L CB -0.445 41.350 42.059 -0.440 0.000 0.896 68 L HN 0.910 nan 8.230 nan 0.000 0.433 69 D N -0.308 119.927 120.400 -0.276 0.000 2.265 69 D HA -0.259 3.507 4.640 -1.456 0.000 0.208 69 D C 1.312 177.539 176.300 -0.122 0.000 0.977 69 D CA 1.338 55.250 54.000 -0.147 0.000 0.871 69 D CB -0.277 40.457 40.800 -0.110 0.000 0.925 69 D HN 0.295 nan 8.370 nan 0.000 0.485 70 K N -0.314 119.987 120.400 -0.165 0.000 2.514 70 K HA 0.093 3.539 4.320 -1.456 0.000 0.207 70 K C -0.515 176.051 176.600 -0.056 0.000 1.035 70 K CA -0.105 56.129 56.287 -0.088 0.000 1.113 70 K CB 0.613 33.072 32.500 -0.068 0.000 0.846 70 K HN -0.208 nan 8.250 nan 0.000 0.491 71 D N -0.260 120.092 120.400 -0.080 0.000 3.012 71 D HA -0.223 3.543 4.640 -1.456 0.000 0.222 71 D C -0.924 175.461 176.300 0.142 0.000 1.167 71 D CA 0.849 54.875 54.000 0.043 0.000 0.854 71 D CB -1.276 39.583 40.800 0.097 0.000 1.107 71 D HN 0.354 nan 8.370 nan 0.000 0.421 72 Y N -3.170 117.130 120.300 0.000 0.000 3.389 72 Y HA -0.211 3.461 4.550 -1.463 0.000 0.213 72 Y C -0.118 175.796 175.900 0.023 0.000 1.272 72 Y CA 0.475 58.559 58.100 -0.027 0.000 1.444 72 Y CB -1.251 37.160 38.460 -0.081 0.000 1.445 72 Y HN 0.271 nan 8.280 nan 0.000 0.583 73 L N 0.355 121.659 121.223 0.135 0.000 2.464 73 L HA 0.441 3.907 4.340 -1.456 0.000 0.266 73 L C -0.128 176.785 176.870 0.071 0.000 0.965 73 L CA -1.525 53.384 54.840 0.116 0.000 0.833 73 L CB 1.604 43.730 42.059 0.111 0.000 1.296 73 L HN 0.148 nan 8.230 nan 0.000 0.405 74 K N 5.329 125.769 120.400 0.067 0.000 2.401 74 K HA 0.342 3.789 4.320 -1.456 0.000 0.278 74 K C -2.310 174.313 176.600 0.038 0.000 1.018 74 K CA -0.949 55.364 56.287 0.043 0.000 0.981 74 K CB 0.687 33.210 32.500 0.039 0.000 0.933 74 K HN 0.312 nan 8.250 nan 0.000 0.477 75 P HA 0.023 nan 4.420 nan 0.000 0.265 75 P C -1.158 176.158 177.300 0.027 0.000 1.193 75 P CA 0.455 63.570 63.100 0.025 0.000 0.765 75 P CB 0.369 32.078 31.700 0.016 0.000 0.823 76 D N -0.451 119.967 120.400 0.030 0.000 2.837 76 D HA -0.194 3.573 4.640 -1.456 0.000 0.230 76 D C -0.120 176.197 176.300 0.029 0.000 1.152 76 D CA 0.944 54.961 54.000 0.028 0.000 0.736 76 D CB -1.266 39.548 40.800 0.023 0.000 1.084 76 D HN 0.434 nan 8.370 nan 0.000 0.429 77 D N -0.042 120.378 120.400 0.034 0.000 2.451 77 D HA 0.035 3.801 4.640 -1.456 0.000 0.254 77 D C 1.021 177.342 176.300 0.035 0.000 1.204 77 D CA 0.671 54.694 54.000 0.037 0.000 0.896 77 D CB 0.600 41.430 40.800 0.050 0.000 1.136 77 D HN 0.249 nan 8.370 nan 0.000 0.499 78 S N 3.416 119.135 115.700 0.031 0.000 2.603 78 S HA 0.021 3.617 4.470 -1.456 0.000 0.220 78 S C 1.454 176.074 174.600 0.034 0.000 0.967 78 S CA -0.042 58.176 58.200 0.030 0.000 0.920 78 S CB 0.141 63.356 63.200 0.026 0.000 0.773 78 S HN 0.458 nan 8.310 nan 0.000 0.529 79 R N 0.571 121.096 120.500 0.040 0.000 2.240 79 R HA 0.204 3.670 4.340 -1.456 0.000 0.203 79 R C -0.203 176.131 176.300 0.056 0.000 1.011 79 R CA 0.212 56.343 56.100 0.052 0.000 1.007 79 R CB -0.047 30.286 30.300 0.056 0.000 0.911 79 R HN 0.285 nan 8.270 nan 0.000 0.468 80 V N 2.150 122.088 119.914 0.041 0.000 2.405 80 V HA 0.028 3.275 4.120 -1.456 0.000 0.264 80 V C 1.425 177.501 176.094 -0.029 0.000 1.048 80 V CA 0.188 62.492 62.300 0.007 0.000 0.966 80 V CB 0.925 32.754 31.823 0.011 0.000 1.015 80 V HN 0.202 nan 8.190 nan 0.000 0.477 81 I N 3.764 124.283 120.570 -0.086 0.000 2.286 81 I HA 0.093 3.389 4.170 -1.456 0.000 0.245 81 I C 1.131 177.143 176.117 -0.175 0.000 1.104 81 I CA 1.387 62.602 61.300 -0.142 0.000 1.397 81 I CB 0.060 37.908 38.000 -0.253 0.000 1.072 81 I HN 0.711 nan 8.210 nan 0.000 0.417 82 A N 0.512 123.199 122.820 -0.222 0.000 2.604 82 A HA 0.698 4.145 4.320 -1.456 0.000 0.295 82 A C -1.395 176.168 177.584 -0.036 0.000 1.067 82 A CA -0.588 51.381 52.037 -0.112 0.000 0.683 82 A CB 1.378 20.247 19.000 -0.218 0.000 1.281 82 A HN 0.195 nan 8.150 nan 0.000 0.407 83 Q N 0.087 119.941 119.800 0.091 0.000 2.391 83 Q HA 0.670 4.136 4.340 -1.456 0.000 0.279 83 Q C -0.520 175.599 176.000 0.198 0.000 1.028 83 Q CA -0.540 55.337 55.803 0.122 0.000 0.836 83 Q CB 1.558 30.330 28.738 0.057 0.000 1.414 83 Q HN 0.983 nan 8.270 nan 0.000 0.397 84 T N -1.160 113.544 114.554 0.251 0.000 2.788 84 T HA 0.395 3.872 4.350 -1.456 0.000 0.280 84 T C 0.248 175.047 174.700 0.165 0.000 0.984 84 T CA -0.615 61.603 62.100 0.197 0.000 0.972 84 T CB 0.898 69.896 68.868 0.216 0.000 1.039 84 T HN 0.749 nan 8.240 nan 0.000 0.530 85 K N 0.128 120.613 120.400 0.141 0.000 2.120 85 K HA 0.471 3.918 4.320 -1.456 0.000 0.245 85 K C -0.374 176.331 176.600 0.175 0.000 1.024 85 K CA -1.015 55.354 56.287 0.136 0.000 0.906 85 K CB 0.242 32.804 32.500 0.104 0.000 1.051 85 K HN 0.431 nan 8.250 nan 0.000 0.491 86 L N 2.302 123.634 121.223 0.181 0.000 2.367 86 L HA 0.302 3.768 4.340 -1.456 0.000 0.275 86 L C -0.468 176.515 176.870 0.188 0.000 1.129 86 L CA -0.001 54.972 54.840 0.222 0.000 0.839 86 L CB 0.331 42.546 42.059 0.259 0.000 1.133 86 L HN 0.666 nan 8.230 nan 0.000 0.453 87 I N 1.738 122.437 120.570 0.215 0.000 2.569 87 I HA 0.818 4.115 4.170 -1.456 0.000 0.296 87 I C 0.407 176.650 176.117 0.210 0.000 1.028 87 I CA -0.723 60.689 61.300 0.187 0.000 1.082 87 I CB 1.746 39.864 38.000 0.198 0.000 1.264 87 I HN 0.597 nan 8.210 nan 0.000 0.429 88 G N 2.629 111.465 108.800 0.061 0.000 2.543 88 G HA2 0.475 3.561 3.960 -1.456 0.000 0.290 88 G HA3 0.475 3.561 3.960 -1.456 0.000 0.290 88 G C -0.160 174.479 174.900 -0.434 0.000 1.310 88 G CA -0.424 44.601 45.100 -0.125 0.000 1.025 88 G HN 0.920 nan 8.290 nan 0.000 0.502 89 S N -1.847 113.411 115.700 -0.736 0.000 2.585 89 S HA 0.455 4.052 4.470 -1.456 0.000 0.273 89 S C 1.342 175.783 174.600 -0.266 0.000 1.339 89 S CA 0.570 58.321 58.200 -0.749 0.000 1.028 89 S CB 1.064 63.929 63.200 -0.558 0.000 0.906 89 S HN 2.398 nan 8.310 nan 0.000 0.528 90 G N 0.810 109.527 108.800 -0.139 0.000 2.179 90 G HA2 -0.222 2.864 3.960 -1.456 0.000 0.260 90 G HA3 -0.222 2.864 3.960 -1.456 0.000 0.260 90 G C -0.165 174.724 174.900 -0.019 0.000 0.977 90 G CA 0.454 45.522 45.100 -0.053 0.000 0.641 90 G HN 0.829 nan 8.290 nan 0.000 0.533 91 E N -0.363 119.834 120.200 -0.006 0.000 2.259 91 E HA 0.733 4.210 4.350 -1.456 0.000 0.257 91 E C -0.148 176.497 176.600 0.075 0.000 0.998 91 E CA -0.852 55.568 56.400 0.032 0.000 0.866 91 E CB 1.546 31.269 29.700 0.037 0.000 1.220 91 E HN 0.114 nan 8.360 nan 0.000 0.415 92 K N 1.243 121.682 120.400 0.065 0.000 2.498 92 K HA 0.346 3.792 4.320 -1.456 0.000 0.254 92 K C -2.124 174.510 176.600 0.056 0.000 0.933 92 K CA -0.516 55.808 56.287 0.061 0.000 0.806 92 K CB 2.076 34.594 32.500 0.030 0.000 1.301 92 K HN 0.501 nan 8.250 nan 0.000 0.432 93 D N 0.414 120.847 120.400 0.055 0.000 2.837 93 D HA 0.373 4.140 4.640 -1.456 0.000 0.220 93 D C -1.677 174.630 176.300 0.011 0.000 1.236 93 D CA -0.114 53.913 54.000 0.045 0.000 0.838 93 D CB 2.055 42.903 40.800 0.080 0.000 1.647 93 D HN 0.338 nan 8.370 nan 0.000 0.486 94 S N 1.011 116.705 115.700 -0.010 0.000 2.503 94 S HA 0.712 4.308 4.470 -1.456 0.000 0.301 94 S C -1.179 173.411 174.600 -0.017 0.000 1.087 94 S CA -0.743 57.425 58.200 -0.053 0.000 1.042 94 S CB 1.851 65.004 63.200 -0.079 0.000 1.043 94 S HN 0.381 nan 8.310 nan 0.000 0.489 95 V N 2.787 122.684 119.914 -0.028 0.000 2.656 95 V HA 0.716 3.962 4.120 -1.456 0.000 0.307 95 V C -0.824 175.308 176.094 0.064 0.000 1.051 95 V CA -0.123 62.215 62.300 0.063 0.000 0.893 95 V CB 2.193 34.116 31.823 0.167 0.000 0.999 95 V HN 0.921 nan 8.190 nan 0.000 0.426 96 T N 7.639 122.244 114.554 0.084 0.000 2.829 96 T HA 0.760 4.236 4.350 -1.456 0.000 0.280 96 T C -0.887 173.920 174.700 0.178 0.000 0.999 96 T CA -0.091 62.028 62.100 0.031 0.000 0.983 96 T CB 0.982 69.819 68.868 -0.051 0.000 0.968 96 T HN 0.704 nan 8.240 nan 0.000 0.446 97 F N 0.133 120.116 119.950 0.055 0.000 2.643 97 F HA 0.654 4.321 4.527 -1.433 0.000 0.314 97 F C -0.610 175.225 175.800 0.058 0.000 1.096 97 F CA -1.516 56.520 58.000 0.061 0.000 0.953 97 F CB 1.047 40.098 39.000 0.085 0.000 1.345 97 F HN 0.441 nan 8.300 nan 0.000 0.468 98 D N 1.154 121.664 120.400 0.183 0.000 2.308 98 D HA 0.119 3.885 4.640 -1.456 0.000 0.251 98 D C 0.694 177.060 176.300 0.110 0.000 1.127 98 D CA -0.399 53.642 54.000 0.069 0.000 0.876 98 D CB 2.138 42.980 40.800 0.069 0.000 1.176 98 D HN 0.464 nan 8.370 nan 0.000 0.446 99 V N 2.900 122.814 119.914 -0.000 0.000 2.809 99 V HA -0.224 3.022 4.120 -1.456 0.000 0.256 99 V C 2.514 178.638 176.094 0.049 0.000 1.080 99 V CA 1.935 64.243 62.300 0.014 0.000 1.102 99 V CB -0.689 31.107 31.823 -0.044 0.000 0.705 99 V HN 0.789 nan 8.190 nan 0.000 0.475 100 S N -0.211 115.516 115.700 0.044 0.000 2.537 100 S HA -0.172 3.424 4.470 -1.456 0.000 0.240 100 S C 1.623 176.257 174.600 0.057 0.000 0.981 100 S CA 1.077 59.304 58.200 0.045 0.000 0.948 100 S CB -0.421 62.801 63.200 0.036 0.000 0.759 100 S HN 0.666 nan 8.310 nan 0.000 0.531 101 K N 0.188 120.635 120.400 0.079 0.000 2.393 101 K HA 0.329 3.775 4.320 -1.456 0.000 0.193 101 K C -0.209 176.395 176.600 0.008 0.000 1.026 101 K CA 0.011 56.334 56.287 0.059 0.000 1.064 101 K CB 0.067 32.617 32.500 0.082 0.000 0.833 101 K HN 0.402 nan 8.250 nan 0.000 0.521 102 L N 1.935 123.153 121.223 -0.009 0.000 2.307 102 L HA 0.258 3.724 4.340 -1.456 0.000 0.282 102 L C -0.202 176.741 176.870 0.122 0.000 1.051 102 L CA -0.645 54.139 54.840 -0.094 0.000 0.804 102 L CB 1.124 43.067 42.059 -0.194 0.000 1.197 102 L HN -0.112 nan 8.230 nan 0.000 0.431 103 K N 2.817 123.407 120.400 0.317 0.000 2.156 103 K HA 0.335 3.781 4.320 -1.456 0.000 0.271 103 K C -0.646 176.066 176.600 0.188 0.000 0.995 103 K CA -0.828 55.581 56.287 0.204 0.000 0.890 103 K CB 1.513 34.105 32.500 0.154 0.000 1.073 103 K HN 0.451 nan 8.250 nan 0.000 0.454 104 E N 0.927 121.190 120.200 0.104 0.000 2.351 104 E HA 0.035 3.511 4.350 -1.456 0.000 0.266 104 E C 0.629 177.253 176.600 0.040 0.000 1.031 104 E CA 0.374 56.816 56.400 0.070 0.000 0.911 104 E CB 0.704 30.433 29.700 0.047 0.000 0.986 104 E HN 0.927 nan 8.360 nan 0.000 0.446 105 G N 3.155 111.965 108.800 0.017 0.000 2.165 105 G HA2 -0.246 2.840 3.960 -1.456 0.000 0.226 105 G HA3 -0.246 2.840 3.960 -1.456 0.000 0.226 105 G C -0.045 174.820 174.900 -0.058 0.000 1.035 105 G CA 0.459 45.549 45.100 -0.017 0.000 0.744 105 G HN 0.457 nan 8.290 nan 0.000 0.501 106 E N -0.295 119.840 120.200 -0.109 0.000 2.343 106 E HA 0.650 4.127 4.350 -1.456 0.000 0.270 106 E C -0.362 175.972 176.600 -0.443 0.000 0.895 106 E CA -0.779 55.442 56.400 -0.299 0.000 0.767 106 E CB 0.978 30.426 29.700 -0.419 0.000 1.248 106 E HN 0.091 nan 8.360 nan 0.000 0.440 107 Q N 2.415 121.893 119.800 -0.536 0.000 2.290 107 Q HA 0.333 3.800 4.340 -1.456 0.000 0.259 107 Q C -1.033 174.514 176.000 -0.756 0.000 0.941 107 Q CA -0.397 55.110 55.803 -0.493 0.000 0.912 107 Q CB 1.142 29.681 28.738 -0.332 0.000 1.244 107 Q HN 0.508 nan 8.270 nan 0.000 0.441 108 Y N 0.936 121.102 120.300 -0.224 0.000 2.468 108 Y HA 0.428 4.102 4.550 -1.460 0.000 0.342 108 Y C 0.236 175.961 175.900 -0.291 0.000 1.021 108 Y CA -0.661 57.312 58.100 -0.211 0.000 1.079 108 Y CB 1.479 39.903 38.460 -0.061 0.000 1.226 108 Y HN 0.488 nan 8.280 nan 0.000 0.460 109 H N 2.353 121.553 119.070 0.217 0.000 2.690 109 H HA 0.444 4.117 4.556 -1.472 0.000 0.368 109 H C -1.076 174.337 175.328 0.142 0.000 1.150 109 H CA -1.387 54.744 56.048 0.138 0.000 1.174 109 H CB 1.735 31.568 29.762 0.118 0.000 1.684 109 H HN 0.592 nan 8.280 nan 0.000 0.538 110 F N 1.087 121.096 119.950 0.097 0.000 2.575 110 F HA 0.809 4.383 4.527 -1.588 0.000 0.330 110 F C -1.080 174.642 175.800 -0.130 0.000 1.056 110 F CA -1.222 56.471 58.000 -0.511 0.000 0.964 110 F CB 1.246 39.657 39.000 -0.982 0.000 1.258 110 F HN 0.371 nan 8.300 nan 0.000 0.484 111 F N -0.924 118.995 119.950 -0.051 0.000 2.842 111 F HA 0.509 4.329 4.527 -1.179 0.000 0.319 111 F C -1.534 174.445 175.800 0.299 0.000 1.159 111 F CA -1.932 56.162 58.000 0.157 0.000 0.902 111 F CB 0.262 39.264 39.000 0.004 0.000 1.311 111 F HN 0.860 nan 8.300 nan 0.000 0.453 112 C N 1.397 121.007 119.300 0.517 0.000 2.341 112 C HA 0.690 4.277 4.460 -1.456 0.000 0.338 112 C C 1.280 176.491 174.990 0.369 0.000 1.257 112 C CA 0.649 59.903 59.018 0.394 0.000 1.883 112 C CB 0.703 28.599 27.740 0.260 0.000 2.334 112 C HN 1.047 nan 8.230 nan 0.000 0.524 113 T N 1.860 116.595 114.554 0.302 0.000 3.054 113 T HA 0.199 3.675 4.350 -1.456 0.000 0.255 113 T C 0.227 174.929 174.700 0.002 0.000 1.035 113 T CA -0.218 62.008 62.100 0.210 0.000 0.941 113 T CB -0.348 68.666 68.868 0.244 0.000 1.026 113 T HN 0.591 nan 8.240 nan 0.000 0.533 114 F N 4.010 123.830 119.950 -0.217 0.000 2.607 114 F HA 0.295 3.939 4.527 -1.471 0.000 0.374 114 F C -2.195 173.200 175.800 -0.674 0.000 1.104 114 F CA -2.196 55.412 58.000 -0.653 0.000 1.296 114 F CB 0.455 38.976 39.000 -0.798 0.000 1.085 114 F HN -0.022 nan 8.300 nan 0.000 0.584 115 P HA 0.095 nan 4.420 nan 0.000 0.258 115 P C 0.470 177.721 177.300 -0.081 0.000 1.172 115 P CA 1.640 64.449 63.100 -0.486 0.000 0.762 115 P CB 0.238 31.584 31.700 -0.589 0.000 0.764 116 G N 2.495 111.296 108.800 0.001 0.000 2.225 116 G HA2 -0.333 2.754 3.960 -1.456 0.000 0.254 116 G HA3 -0.333 2.754 3.960 -1.456 0.000 0.254 116 G C 1.075 176.097 174.900 0.203 0.000 0.988 116 G CA 0.187 45.348 45.100 0.102 0.000 0.625 116 G HN 0.677 nan 8.290 nan 0.000 0.527 117 H N 0.782 119.885 119.070 0.055 0.000 2.502 117 H HA 0.036 3.712 4.556 -1.467 0.000 0.283 117 H C 2.834 178.153 175.328 -0.014 0.000 1.015 117 H CA 1.201 57.267 56.048 0.031 0.000 1.298 117 H CB 0.216 30.025 29.762 0.078 0.000 1.411 117 H HN 0.640 nan 8.280 nan 0.000 0.556 118 S N 0.709 116.489 115.700 0.133 0.000 2.515 118 S HA -0.014 3.582 4.470 -1.456 0.000 0.231 118 S C 2.269 176.867 174.600 -0.004 0.000 0.987 118 S CA 0.452 58.693 58.200 0.069 0.000 0.936 118 S CB -0.018 63.200 63.200 0.030 0.000 0.766 118 S HN 0.400 nan 8.310 nan 0.000 0.528 119 A N 1.722 124.538 122.820 -0.006 0.000 1.940 119 A HA 0.119 3.565 4.320 -1.456 0.000 0.219 119 A C 2.178 179.736 177.584 -0.043 0.000 1.176 119 A CA 1.486 53.503 52.037 -0.033 0.000 0.631 119 A CB -0.560 18.426 19.000 -0.024 0.000 0.814 119 A HN 0.578 nan 8.150 nan 0.000 0.446 120 L N -2.039 119.155 121.223 -0.048 0.000 2.425 120 L HA 0.262 3.728 4.340 -1.456 0.000 0.215 120 L C 0.757 177.586 176.870 -0.068 0.000 1.065 120 L CA 0.070 54.869 54.840 -0.068 0.000 0.842 120 L CB 0.079 42.076 42.059 -0.103 0.000 1.033 120 L HN 0.242 nan 8.230 nan 0.000 0.474 121 M N 2.618 122.170 119.600 -0.081 0.000 2.495 121 M HA 0.271 3.877 4.480 -1.456 0.000 0.346 121 M C -0.768 175.647 176.300 0.192 0.000 1.251 121 M CA -0.112 55.118 55.300 -0.116 0.000 1.249 121 M CB 0.447 32.721 32.600 -0.545 0.000 1.229 121 M HN -0.066 nan 8.290 nan 0.000 0.450 122 K N 1.467 121.962 120.400 0.158 0.000 2.597 122 K HA 0.911 4.357 4.320 -1.456 0.000 0.282 122 K C -1.354 174.989 176.600 -0.428 0.000 0.975 122 K CA -0.572 55.658 56.287 -0.096 0.000 0.867 122 K CB 1.765 34.201 32.500 -0.107 0.000 1.465 122 K HN 0.546 nan 8.250 nan 0.000 0.417 123 G N -0.216 108.043 108.800 -0.902 0.000 2.441 123 G HA2 0.392 3.478 3.960 -1.456 0.000 0.294 123 G HA3 0.392 3.478 3.960 -1.456 0.000 0.294 123 G C -1.700 172.889 174.900 -0.520 0.000 1.393 123 G CA -0.280 44.326 45.100 -0.823 0.000 0.796 123 G HN 0.656 nan 8.290 nan 0.000 0.494 124 T N -0.568 113.991 114.554 0.008 0.000 2.929 124 T HA 0.695 4.171 4.350 -1.456 0.000 0.284 124 T C -0.849 174.121 174.700 0.450 0.000 1.014 124 T CA -0.423 61.869 62.100 0.320 0.000 1.051 124 T CB 1.027 70.045 68.868 0.250 0.000 1.028 124 T HN 0.790 nan 8.240 nan 0.000 0.485 125 L N 4.254 125.714 121.223 0.395 0.000 2.406 125 L HA 0.736 4.203 4.340 -1.456 0.000 0.272 125 L C -0.314 176.692 176.870 0.226 0.000 0.980 125 L CA -0.327 54.713 54.840 0.332 0.000 0.831 125 L CB 1.858 44.128 42.059 0.352 0.000 1.253 125 L HN 0.865 nan 8.230 nan 0.000 0.406 126 T N 1.997 116.636 114.554 0.143 0.000 2.916 126 T HA 0.611 4.087 4.350 -1.456 0.000 0.292 126 T C -0.446 174.282 174.700 0.046 0.000 1.055 126 T CA -0.835 61.333 62.100 0.113 0.000 1.009 126 T CB 1.513 70.436 68.868 0.093 0.000 1.118 126 T HN 0.446 nan 8.240 nan 0.000 0.497 127 L N 2.157 123.411 121.223 0.053 0.000 2.326 127 L HA 0.468 3.934 4.340 -1.456 0.000 0.278 127 L C 0.859 177.738 176.870 0.015 0.000 1.092 127 L CA -0.806 54.042 54.840 0.014 0.000 0.810 127 L CB 0.907 42.986 42.059 0.033 0.000 1.153 127 L HN 0.674 nan 8.230 nan 0.000 0.439 128 K N 0.000 120.400 120.400 0.000 0.000 2.780 128 K HA 0.000 3.446 4.320 -1.456 0.000 0.191 128 K CA 0.000 56.293 56.287 0.010 0.000 0.838 128 K CB 0.000 32.505 32.500 0.008 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543