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 2cdp_1_B DATA FIRST_RESID 3 DATA SEQUENCE ASIAVEAENF NAVGGXXXXX XXXPVSVYTV NGNTAINYVN QGDYADYTIA DATA SEQUENCE VAQAGNYTIS YQAGSGVTGG SIEFLVNENG SWASKTVTAV PNQGWDNFQP DATA SEQUENCE LNGGSVYLSA GTHQVRLHGA GSNNWQWNLD KFTLSN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.633 177.584 0.082 0.000 1.274 3 A CA 0.000 52.070 52.037 0.055 0.000 0.836 3 A CB 0.000 19.064 19.000 0.107 0.000 0.831 4 S N 0.636 116.385 115.700 0.081 0.000 2.572 4 S HA 0.726 5.197 4.470 0.001 0.000 0.274 4 S C -1.379 173.238 174.600 0.028 0.000 1.150 4 S CA -0.389 57.846 58.200 0.059 0.000 0.944 4 S CB 0.616 63.826 63.200 0.016 0.000 1.071 4 S HN 0.706 nan 8.310 nan 0.000 0.479 5 I N 3.545 124.114 120.570 -0.002 0.000 2.410 5 I HA 0.626 4.796 4.170 0.001 0.000 0.286 5 I C 0.010 176.048 176.117 -0.133 0.000 1.009 5 I CA -0.611 60.647 61.300 -0.070 0.000 1.111 5 I CB 1.666 39.598 38.000 -0.114 0.000 1.262 5 I HN 0.670 nan 8.210 nan 0.000 0.443 6 A N 6.356 129.082 122.820 -0.156 0.000 2.330 6 A HA 0.879 5.200 4.320 0.001 0.000 0.327 6 A C -0.831 176.558 177.584 -0.325 0.000 1.155 6 A CA -0.529 51.370 52.037 -0.230 0.000 0.803 6 A CB 1.482 20.396 19.000 -0.143 0.000 1.208 6 A HN 0.442 nan 8.150 nan 0.000 0.477 7 V N 3.104 122.680 119.914 -0.563 0.000 2.525 7 V HA 0.296 4.417 4.120 0.001 0.000 0.299 7 V C -0.606 175.202 176.094 -0.477 0.000 1.034 7 V CA -0.772 61.143 62.300 -0.642 0.000 0.863 7 V CB 1.700 32.810 31.823 -1.187 0.000 0.999 7 V HN 0.938 nan 8.190 nan 0.000 0.423 8 E N 2.706 122.792 120.200 -0.190 0.000 2.316 8 E HA 0.335 4.686 4.350 0.001 0.000 0.275 8 E C 1.093 177.760 176.600 0.112 0.000 1.029 8 E CA 0.187 56.556 56.400 -0.052 0.000 0.871 8 E CB 1.962 31.651 29.700 -0.019 0.000 1.022 8 E HN 0.756 nan 8.360 nan 0.000 0.418 9 A N 4.165 127.097 122.820 0.187 0.000 1.978 9 A HA -0.211 4.110 4.320 0.001 0.000 0.220 9 A C 1.682 179.626 177.584 0.600 0.000 1.170 9 A CA 1.502 53.806 52.037 0.445 0.000 0.636 9 A CB -0.299 18.926 19.000 0.374 0.000 0.810 9 A HN 0.642 nan 8.150 nan 0.000 0.448 10 E N -0.017 120.379 120.200 0.328 0.000 2.478 10 E HA -0.105 4.245 4.350 0.001 0.000 0.198 10 E C -0.046 176.515 176.600 -0.065 0.000 1.046 10 E CA 0.615 57.144 56.400 0.214 0.000 0.870 10 E CB -0.489 29.270 29.700 0.099 0.000 0.818 10 E HN 0.483 nan 8.360 nan 0.000 0.527 11 N N 1.408 120.159 118.700 0.084 0.000 2.327 11 N HA 0.099 4.839 4.740 0.001 0.000 0.231 11 N C -0.308 175.194 175.510 -0.012 0.000 1.130 11 N CA -0.244 52.781 53.050 -0.041 0.000 0.845 11 N CB -0.423 38.093 38.487 0.048 0.000 1.073 11 N HN 0.202 nan 8.380 nan 0.000 0.496 12 F N -0.407 119.598 119.950 0.092 0.000 2.545 12 F HA 0.142 4.670 4.527 0.001 0.000 0.348 12 F C 1.300 177.005 175.800 -0.159 0.000 1.163 12 F CA -0.634 57.149 58.000 -0.363 0.000 1.331 12 F CB 0.185 38.896 39.000 -0.481 0.000 1.138 12 F HN -0.115 nan 8.300 nan 0.000 0.602 13 N N 1.027 119.765 118.700 0.064 0.000 2.216 13 N HA 0.264 5.004 4.740 0.001 0.000 0.183 13 N C -0.162 175.485 175.510 0.230 0.000 1.017 13 N CA 0.791 53.908 53.050 0.111 0.000 0.861 13 N CB 0.054 38.602 38.487 0.101 0.000 0.986 13 N HN 0.771 nan 8.380 nan 0.000 0.428 14 A N 0.142 123.139 122.820 0.295 0.000 2.594 14 A HA 0.569 4.889 4.320 0.001 0.000 0.296 14 A C -1.156 176.346 177.584 -0.137 0.000 1.061 14 A CA -0.747 51.388 52.037 0.163 0.000 0.689 14 A CB 1.008 20.097 19.000 0.148 0.000 1.280 14 A HN -0.040 nan 8.150 nan 0.000 0.406 15 V N -1.248 118.440 119.914 -0.376 0.000 3.102 15 V HA 1.085 5.205 4.120 0.001 0.000 0.312 15 V C 0.145 175.781 176.094 -0.764 0.000 1.135 15 V CA 0.053 61.918 62.300 -0.725 0.000 1.022 15 V CB 1.357 32.648 31.823 -0.887 0.000 1.056 15 V HN 2.341 nan 8.190 nan 0.000 0.436 16 G N -0.427 107.596 108.800 -1.295 0.000 2.554 16 G HA2 0.827 4.787 3.960 0.001 0.000 0.306 16 G HA3 0.827 4.787 3.960 0.001 0.000 0.306 16 G C -0.595 173.883 174.900 -0.703 0.000 1.320 16 G CA -0.083 44.468 45.100 -0.915 0.000 0.800 16 G HN 1.561 nan 8.290 nan 0.000 0.481 27 V N 0.651 120.431 119.914 -0.223 0.000 2.694 27 V HA 0.368 4.489 4.120 0.001 0.000 0.306 27 V C 0.667 176.696 176.094 -0.109 0.000 1.054 27 V CA 0.900 63.088 62.300 -0.187 0.000 1.161 27 V CB 0.422 32.033 31.823 -0.353 0.000 0.916 27 V HN 0.684 nan 8.190 nan 0.000 0.490 28 S N 2.760 118.491 115.700 0.052 0.000 2.661 28 S HA 0.712 5.182 4.470 0.001 0.000 0.285 28 S C -0.701 174.067 174.600 0.281 0.000 1.138 28 S CA -0.642 57.644 58.200 0.144 0.000 0.855 28 S CB 2.189 65.453 63.200 0.107 0.000 1.136 28 S HN 0.433 nan 8.310 nan 0.000 0.484 29 V N 2.538 122.636 119.914 0.307 0.000 2.483 29 V HA 0.631 4.752 4.120 0.001 0.000 0.295 29 V C -0.949 175.370 176.094 0.376 0.000 1.035 29 V CA -0.503 62.005 62.300 0.346 0.000 0.896 29 V CB 0.751 32.730 31.823 0.260 0.000 0.986 29 V HN 0.892 nan 8.190 nan 0.000 0.447 30 Y N 1.374 121.772 120.300 0.164 0.000 2.615 30 Y HA 0.841 5.391 4.550 0.001 0.000 0.341 30 Y C -0.528 175.455 175.900 0.139 0.000 1.089 30 Y CA -0.902 57.285 58.100 0.144 0.000 1.049 30 Y CB 2.073 40.624 38.460 0.152 0.000 1.296 30 Y HN 0.420 nan 8.280 nan 0.000 0.470 31 T N 2.675 117.200 114.554 -0.049 0.000 2.856 31 T HA 0.619 4.969 4.350 0.001 0.000 0.283 31 T C -1.577 173.045 174.700 -0.130 0.000 1.008 31 T CA -0.737 61.266 62.100 -0.162 0.000 0.997 31 T CB 1.581 70.431 68.868 -0.031 0.000 0.992 31 T HN 0.768 nan 8.240 nan 0.000 0.454 32 V N 3.775 123.607 119.914 -0.136 0.000 2.924 32 V HA 0.369 4.490 4.120 0.001 0.000 0.300 32 V C -1.009 175.111 176.094 0.043 0.000 1.227 32 V CA -0.770 61.530 62.300 -0.001 0.000 0.954 32 V CB 1.734 33.596 31.823 0.066 0.000 1.055 32 V HN 0.945 nan 8.190 nan 0.000 0.429 33 N N 4.200 122.929 118.700 0.049 0.000 2.708 33 N HA -0.203 4.538 4.740 0.001 0.000 0.249 33 N C 1.090 176.629 175.510 0.047 0.000 1.097 33 N CA 1.982 55.062 53.050 0.051 0.000 0.710 33 N CB -1.297 37.228 38.487 0.063 0.000 1.032 33 N HN 2.018 nan 8.380 nan 0.000 0.551 34 G N -1.153 107.665 108.800 0.030 0.000 2.187 34 G HA2 -0.376 3.585 3.960 0.001 0.000 0.261 34 G HA3 -0.376 3.585 3.960 0.001 0.000 0.261 34 G C -0.033 174.878 174.900 0.017 0.000 1.000 34 G CA 0.739 45.851 45.100 0.020 0.000 0.718 34 G HN 0.703 nan 8.290 nan 0.000 0.519 35 N N 0.162 118.880 118.700 0.029 0.000 2.473 35 N HA 0.571 5.311 4.740 0.001 0.000 0.291 35 N C -0.202 175.265 175.510 -0.072 0.000 1.083 35 N CA -0.198 52.855 53.050 0.004 0.000 0.951 35 N CB 1.213 39.753 38.487 0.088 0.000 1.164 35 N HN 0.083 nan 8.380 nan 0.000 0.480 36 T N 1.084 115.582 114.554 -0.093 0.000 2.829 36 T HA 0.748 5.098 4.350 0.001 0.000 0.282 36 T C -0.337 174.279 174.700 -0.140 0.000 0.990 36 T CA -0.486 61.548 62.100 -0.109 0.000 1.028 36 T CB 1.303 70.147 68.868 -0.040 0.000 0.951 36 T HN 0.614 nan 8.240 nan 0.000 0.460 37 A N 2.391 125.137 122.820 -0.123 0.000 2.568 37 A HA 0.879 5.199 4.320 0.001 0.000 0.291 37 A C -1.122 176.638 177.584 0.294 0.000 1.159 37 A CA -1.020 51.007 52.037 -0.017 0.000 0.679 37 A CB 1.028 19.931 19.000 -0.163 0.000 1.285 37 A HN 0.947 nan 8.150 nan 0.000 0.428 38 I N -0.747 120.062 120.570 0.398 0.000 2.525 38 I HA 0.790 4.961 4.170 0.001 0.000 0.301 38 I C -0.466 175.917 176.117 0.444 0.000 0.992 38 I CA -0.739 60.826 61.300 0.441 0.000 1.162 38 I CB 1.903 40.131 38.000 0.381 0.000 1.332 38 I HN 0.825 nan 8.210 nan 0.000 0.458 39 N N 2.608 121.473 118.700 0.275 0.000 3.387 39 N HA 0.337 5.078 4.740 0.001 0.000 0.322 39 N C -0.488 175.040 175.510 0.031 0.000 1.588 39 N CA -1.014 52.043 53.050 0.012 0.000 0.778 39 N CB 0.122 38.348 38.487 -0.435 0.000 1.883 39 N HN 0.812 nan 8.380 nan 0.000 0.628 40 Y N -1.951 118.264 120.300 -0.143 0.000 3.491 40 Y HA -0.159 4.392 4.550 0.000 0.000 0.215 40 Y C -0.336 175.437 175.900 -0.212 0.000 1.219 40 Y CA 0.340 58.401 58.100 -0.065 0.000 1.485 40 Y CB -1.816 36.600 38.460 -0.073 0.000 1.450 40 Y HN 0.325 nan 8.280 nan 0.000 0.603 41 V N 1.316 121.109 119.914 -0.201 0.000 2.372 41 V HA 0.185 4.306 4.120 0.001 0.000 0.261 41 V C 0.502 176.320 176.094 -0.460 0.000 1.055 41 V CA -0.517 61.521 62.300 -0.435 0.000 0.930 41 V CB 0.887 32.218 31.823 -0.820 0.000 1.031 41 V HN 0.326 nan 8.190 nan 0.000 0.479 42 N N 2.480 120.892 118.700 -0.480 0.000 2.491 42 N HA 0.334 5.074 4.740 0.001 0.000 0.279 42 N C -0.110 175.164 175.510 -0.394 0.000 1.236 42 N CA -0.809 51.920 53.050 -0.534 0.000 0.982 42 N CB 0.520 38.621 38.487 -0.643 0.000 1.194 42 N HN 0.702 nan 8.380 nan 0.000 0.582 43 Q N 0.141 119.745 119.800 -0.326 0.000 2.283 43 Q HA 0.072 4.413 4.340 0.001 0.000 0.301 43 Q C 0.706 176.604 176.000 -0.170 0.000 1.063 43 Q CA 1.100 56.770 55.803 -0.222 0.000 0.952 43 Q CB -0.051 28.591 28.738 -0.160 0.000 1.166 43 Q HN 0.879 nan 8.270 nan 0.000 0.381 44 G N 3.629 112.355 108.800 -0.124 0.000 2.234 44 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 44 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 44 G C -0.186 174.808 174.900 0.156 0.000 0.987 44 G CA 0.237 45.402 45.100 0.109 0.000 0.625 44 G HN 0.709 nan 8.290 nan 0.000 0.532 45 D N 0.146 120.514 120.400 -0.053 0.000 2.378 45 D HA 0.539 5.180 4.640 0.001 0.000 0.238 45 D C 0.475 176.808 176.300 0.055 0.000 1.180 45 D CA 1.094 55.020 54.000 -0.124 0.000 0.895 45 D CB 0.451 41.064 40.800 -0.310 0.000 1.192 45 D HN 0.705 nan 8.370 nan 0.000 0.438 46 Y N -2.029 118.214 120.300 -0.095 0.000 2.638 46 Y HA 0.694 5.244 4.550 0.000 0.000 0.335 46 Y C -1.728 174.083 175.900 -0.149 0.000 1.155 46 Y CA -1.482 56.579 58.100 -0.064 0.000 1.046 46 Y CB 0.973 39.359 38.460 -0.123 0.000 1.303 46 Y HN 0.352 nan 8.280 nan 0.000 0.460 47 A N 1.733 124.597 122.820 0.074 0.000 2.422 47 A HA 0.687 5.007 4.320 0.001 0.000 0.302 47 A C -1.872 175.696 177.584 -0.027 0.000 1.041 47 A CA -0.685 51.282 52.037 -0.117 0.000 0.708 47 A CB 1.236 20.205 19.000 -0.051 0.000 1.257 47 A HN 0.702 nan 8.150 nan 0.000 0.414 48 D N 0.559 120.869 120.400 -0.149 0.000 2.185 48 D HA 0.644 5.284 4.640 0.001 0.000 0.247 48 D C -1.284 174.825 176.300 -0.318 0.000 1.027 48 D CA 0.582 54.550 54.000 -0.054 0.000 0.861 48 D CB 1.140 42.023 40.800 0.139 0.000 1.202 48 D HN 0.401 nan 8.370 nan 0.000 0.453 49 Y N -0.346 120.110 120.300 0.260 0.000 2.512 49 Y HA 0.382 4.933 4.550 0.001 0.000 0.348 49 Y C 0.395 176.427 175.900 0.219 0.000 0.990 49 Y CA -0.873 57.387 58.100 0.267 0.000 1.033 49 Y CB 2.086 40.771 38.460 0.374 0.000 1.259 49 Y HN 0.035 nan 8.280 nan 0.000 0.461 50 T N 4.462 119.199 114.554 0.304 0.000 2.799 50 T HA 0.695 5.045 4.350 0.001 0.000 0.286 50 T C -0.570 174.249 174.700 0.198 0.000 0.973 50 T CA -0.378 61.850 62.100 0.213 0.000 1.035 50 T CB 0.265 69.214 68.868 0.134 0.000 0.932 50 T HN 0.365 nan 8.240 nan 0.000 0.469 51 I N 2.115 122.793 120.570 0.181 0.000 2.534 51 I HA 0.565 4.735 4.170 0.001 0.000 0.288 51 I C -0.110 176.075 176.117 0.114 0.000 1.077 51 I CA -1.117 60.263 61.300 0.133 0.000 1.051 51 I CB 1.879 39.968 38.000 0.148 0.000 1.234 51 I HN 0.659 nan 8.210 nan 0.000 0.425 52 A N 5.976 128.830 122.820 0.057 0.000 2.310 52 A HA 0.799 5.119 4.320 0.001 0.000 0.299 52 A C -0.636 176.960 177.584 0.020 0.000 1.147 52 A CA -0.426 51.634 52.037 0.039 0.000 0.818 52 A CB 1.003 20.011 19.000 0.014 0.000 1.096 52 A HN 0.451 nan 8.150 nan 0.000 0.495 53 V N 2.431 122.369 119.914 0.040 0.000 2.407 53 V HA 0.439 4.559 4.120 0.001 0.000 0.291 53 V C 1.037 177.156 176.094 0.041 0.000 1.018 53 V CA 0.206 62.504 62.300 -0.004 0.000 0.842 53 V CB 0.983 32.802 31.823 -0.006 0.000 0.996 53 V HN 1.155 nan 8.190 nan 0.000 0.426 54 A N 4.012 126.861 122.820 0.049 0.000 1.970 54 A HA 0.100 4.421 4.320 0.001 0.000 0.216 54 A C 0.878 178.504 177.584 0.070 0.000 1.170 54 A CA 0.939 53.007 52.037 0.052 0.000 0.645 54 A CB 0.122 19.148 19.000 0.044 0.000 0.816 54 A HN 0.668 nan 8.150 nan 0.000 0.447 55 Q N -0.602 119.265 119.800 0.111 0.000 2.321 55 Q HA 0.593 4.933 4.340 0.001 0.000 0.270 55 Q C -0.556 175.522 176.000 0.130 0.000 1.032 55 Q CA -0.307 55.558 55.803 0.103 0.000 0.784 55 Q CB 1.578 30.363 28.738 0.078 0.000 1.264 55 Q HN 0.342 nan 8.270 nan 0.000 0.448 56 A N 1.434 124.301 122.820 0.078 0.000 2.561 56 A HA 0.531 4.851 4.320 0.001 0.000 0.234 56 A C 0.628 178.196 177.584 -0.026 0.000 1.055 56 A CA 1.233 53.271 52.037 0.001 0.000 0.756 56 A CB -0.024 19.032 19.000 0.094 0.000 0.986 56 A HN 0.857 nan 8.150 nan 0.000 0.505 57 G N 0.731 109.375 108.800 -0.259 0.000 2.320 57 G HA2 0.344 4.304 3.960 0.001 0.000 0.297 57 G HA3 0.344 4.304 3.960 0.001 0.000 0.297 57 G C -1.320 173.467 174.900 -0.190 0.000 1.344 57 G CA -0.626 44.397 45.100 -0.128 0.000 0.851 57 G HN 0.911 nan 8.290 nan 0.000 0.567 58 N N -0.414 118.247 118.700 -0.066 0.000 2.419 58 N HA 0.592 5.332 4.740 0.001 0.000 0.264 58 N C -1.391 173.971 175.510 -0.247 0.000 1.031 58 N CA -0.170 52.877 53.050 -0.004 0.000 0.951 58 N CB 0.375 38.901 38.487 0.066 0.000 1.101 58 N HN 0.390 nan 8.380 nan 0.000 0.488 59 Y N 0.730 120.983 120.300 -0.079 0.000 2.352 59 Y HA 0.255 4.806 4.550 0.001 0.000 0.339 59 Y C 0.673 176.493 175.900 -0.132 0.000 0.992 59 Y CA -0.939 57.100 58.100 -0.102 0.000 1.100 59 Y CB 1.387 39.779 38.460 -0.113 0.000 1.192 59 Y HN 0.400 nan 8.280 nan 0.000 0.458 60 T N 1.826 116.379 114.554 -0.003 0.000 2.851 60 T HA 0.539 4.890 4.350 0.001 0.000 0.298 60 T C -0.247 174.394 174.700 -0.098 0.000 0.977 60 T CA -0.520 61.541 62.100 -0.065 0.000 1.126 60 T CB 0.260 69.091 68.868 -0.061 0.000 0.916 60 T HN 0.427 nan 8.240 nan 0.000 0.529 61 I N 2.758 123.202 120.570 -0.211 0.000 2.331 61 I HA 0.429 4.599 4.170 0.001 0.000 0.292 61 I C 0.525 176.435 176.117 -0.346 0.000 0.998 61 I CA -0.435 60.664 61.300 -0.334 0.000 1.267 61 I CB 1.648 39.291 38.000 -0.595 0.000 1.386 61 I HN 0.653 nan 8.210 nan 0.000 0.476 62 S N 5.362 120.883 115.700 -0.299 0.000 2.532 62 S HA 0.623 5.093 4.470 0.001 0.000 0.299 62 S C -1.082 173.371 174.600 -0.244 0.000 1.105 62 S CA -0.438 57.613 58.200 -0.248 0.000 1.018 62 S CB 0.634 63.783 63.200 -0.086 0.000 1.021 62 S HN 0.314 nan 8.310 nan 0.000 0.483 63 Y N 1.906 122.233 120.300 0.046 0.000 2.420 63 Y HA 0.494 5.044 4.550 0.001 0.000 0.334 63 Y C 0.546 176.482 175.900 0.059 0.000 1.094 63 Y CA -0.840 57.292 58.100 0.054 0.000 1.126 63 Y CB 0.989 39.422 38.460 -0.044 0.000 1.217 63 Y HN 0.411 nan 8.280 nan 0.000 0.462 64 Q N 2.364 122.308 119.800 0.240 0.000 2.509 64 Q HA 0.629 4.969 4.340 0.001 0.000 0.230 64 Q C -0.847 175.296 176.000 0.238 0.000 1.089 64 Q CA -0.359 55.559 55.803 0.192 0.000 0.901 64 Q CB 1.201 30.000 28.738 0.101 0.000 1.208 64 Q HN 0.773 nan 8.270 nan 0.000 0.529 65 A N 0.779 123.781 122.820 0.304 0.000 2.423 65 A HA 0.984 5.304 4.320 0.001 0.000 0.304 65 A C -0.256 177.568 177.584 0.400 0.000 1.104 65 A CA -0.392 51.844 52.037 0.331 0.000 0.757 65 A CB 1.926 20.971 19.000 0.074 0.000 1.313 65 A HN 0.539 nan 8.150 nan 0.000 0.423 66 G N -0.776 108.293 108.800 0.449 0.000 2.660 66 G HA2 0.637 4.597 3.960 0.001 0.000 0.294 66 G HA3 0.637 4.597 3.960 0.001 0.000 0.294 66 G C -1.019 173.988 174.900 0.178 0.000 1.369 66 G CA 0.060 45.296 45.100 0.225 0.000 0.912 66 G HN 1.271 nan 8.290 nan 0.000 0.479 67 S N -1.614 114.002 115.700 -0.141 0.000 2.579 67 S HA 0.698 5.168 4.470 0.001 0.000 0.272 67 S C 0.372 174.320 174.600 -1.086 0.000 1.141 67 S CA 0.234 58.085 58.200 -0.581 0.000 0.843 67 S CB 1.663 64.693 63.200 -0.284 0.000 1.122 67 S HN 1.479 nan 8.310 nan 0.000 0.468 68 G N 0.855 108.365 108.800 -2.149 0.000 3.735 68 G HA2 0.486 4.447 3.960 0.001 0.000 0.283 68 G HA3 0.486 4.447 3.960 0.001 0.000 0.283 68 G C -0.148 174.340 174.900 -0.686 0.000 1.007 68 G CA 0.362 44.565 45.100 -1.497 0.000 0.821 68 G HN 1.259 nan 8.290 nan 0.000 0.505 69 V N -3.903 115.709 119.914 -0.503 0.000 3.181 69 V HA 0.765 4.885 4.120 0.001 0.000 0.308 69 V C -0.369 175.658 176.094 -0.111 0.000 1.214 69 V CA -0.898 61.305 62.300 -0.161 0.000 1.053 69 V CB 1.335 33.188 31.823 0.050 0.000 1.069 69 V HN -0.096 nan 8.190 nan 0.000 0.441 70 T N 1.851 116.380 114.554 -0.041 0.000 2.869 70 T HA 0.620 4.970 4.350 0.001 0.000 0.295 70 T C 0.911 175.623 174.700 0.021 0.000 0.987 70 T CA 0.976 63.067 62.100 -0.015 0.000 1.109 70 T CB 0.639 69.502 68.868 -0.009 0.000 0.932 70 T HN 2.257 nan 8.240 nan 0.000 0.518 71 G N 2.175 110.991 108.800 0.027 0.000 2.138 71 G HA2 -0.049 3.911 3.960 0.001 0.000 0.193 71 G HA3 -0.049 3.911 3.960 0.001 0.000 0.193 71 G C 0.269 175.213 174.900 0.073 0.000 0.998 71 G CA -0.445 44.682 45.100 0.045 0.000 0.668 71 G HN 1.086 nan 8.290 nan 0.000 0.516 72 G N -0.340 108.519 108.800 0.099 0.000 2.348 72 G HA2 0.671 4.631 3.960 0.001 0.000 0.312 72 G HA3 0.671 4.631 3.960 0.001 0.000 0.312 72 G C -0.310 174.718 174.900 0.214 0.000 1.126 72 G CA 0.420 45.641 45.100 0.202 0.000 0.865 72 G HN 0.873 nan 8.290 nan 0.000 0.474 73 S N 0.374 116.243 115.700 0.282 0.000 2.546 73 S HA 0.422 4.892 4.470 0.001 0.000 0.272 73 S C -0.559 174.123 174.600 0.137 0.000 1.140 73 S CA -0.458 57.816 58.200 0.124 0.000 0.920 73 S CB 1.492 64.733 63.200 0.067 0.000 1.083 73 S HN 0.543 nan 8.310 nan 0.000 0.476 74 I N 2.321 122.748 120.570 -0.238 0.000 2.304 74 I HA 0.316 4.487 4.170 0.001 0.000 0.291 74 I C 0.378 176.431 176.117 -0.106 0.000 1.018 74 I CA -0.229 60.819 61.300 -0.421 0.000 1.260 74 I CB 0.902 38.166 38.000 -1.226 0.000 1.390 74 I HN 0.585 nan 8.210 nan 0.000 0.475 75 E N 6.961 127.195 120.200 0.056 0.000 2.146 75 E HA 0.258 4.608 4.350 0.001 0.000 0.282 75 E C -1.504 175.207 176.600 0.185 0.000 0.989 75 E CA -0.640 55.853 56.400 0.154 0.000 0.799 75 E CB 1.130 30.961 29.700 0.219 0.000 1.088 75 E HN 0.482 nan 8.360 nan 0.000 0.397 76 F N 5.878 125.869 119.950 0.069 0.000 2.404 76 F HA 0.370 4.898 4.527 0.001 0.000 0.354 76 F C -1.406 174.448 175.800 0.091 0.000 1.122 76 F CA -0.686 57.354 58.000 0.067 0.000 1.080 76 F CB 0.443 39.493 39.000 0.083 0.000 1.131 76 F HN 0.372 nan 8.300 nan 0.000 0.471 77 L N 6.108 127.336 121.223 0.008 0.000 2.341 77 L HA 0.744 5.084 4.340 0.001 0.000 0.267 77 L C -1.021 175.998 176.870 0.249 0.000 1.009 77 L CA -1.030 53.922 54.840 0.187 0.000 0.819 77 L CB 1.923 44.066 42.059 0.139 0.000 1.323 77 L HN 0.284 nan 8.230 nan 0.000 0.425 78 V N 0.786 120.942 119.914 0.402 0.000 2.588 78 V HA 0.394 4.514 4.120 0.001 0.000 0.304 78 V C -0.443 175.760 176.094 0.182 0.000 1.042 78 V CA -0.756 61.744 62.300 0.333 0.000 0.877 78 V CB 1.872 33.845 31.823 0.250 0.000 0.996 78 V HN 0.765 nan 8.190 nan 0.000 0.425 79 N N 3.816 122.397 118.700 -0.199 0.000 2.420 79 N HA 0.153 4.893 4.740 0.001 0.000 0.262 79 N C -0.524 174.825 175.510 -0.269 0.000 1.144 79 N CA 0.031 52.654 53.050 -0.711 0.000 0.952 79 N CB 0.817 38.456 38.487 -1.413 0.000 1.081 79 N HN 0.756 nan 8.380 nan 0.000 0.480 80 E N 2.814 122.899 120.200 -0.192 0.000 2.141 80 E HA 0.173 4.523 4.350 0.001 0.000 0.259 80 E C -0.657 175.883 176.600 -0.100 0.000 0.883 80 E CA -0.566 55.792 56.400 -0.070 0.000 0.744 80 E CB 0.289 29.993 29.700 0.007 0.000 1.150 80 E HN 0.567 nan 8.360 nan 0.000 0.420 81 N N 2.511 121.154 118.700 -0.095 0.000 2.705 81 N HA -0.277 4.464 4.740 0.001 0.000 0.255 81 N C 0.639 176.079 175.510 -0.116 0.000 1.008 81 N CA 0.437 53.435 53.050 -0.087 0.000 0.742 81 N CB -0.655 37.804 38.487 -0.047 0.000 0.906 81 N HN 0.970 nan 8.380 nan 0.000 0.541 82 G N -1.234 107.453 108.800 -0.188 0.000 2.159 82 G HA2 -0.309 3.652 3.960 0.001 0.000 0.256 82 G HA3 -0.309 3.652 3.960 0.001 0.000 0.256 82 G C -0.005 174.753 174.900 -0.237 0.000 0.977 82 G CA 0.425 45.398 45.100 -0.212 0.000 0.652 82 G HN 1.032 nan 8.290 nan 0.000 0.531 83 S N -0.845 114.711 115.700 -0.240 0.000 2.500 83 S HA 0.646 5.117 4.470 0.001 0.000 0.301 83 S C -0.451 174.019 174.600 -0.217 0.000 1.092 83 S CA -0.677 57.420 58.200 -0.171 0.000 1.030 83 S CB 1.013 64.177 63.200 -0.059 0.000 1.031 83 S HN 0.459 nan 8.310 nan 0.000 0.483 84 W N 3.226 124.507 121.300 -0.033 0.000 2.437 84 W HA 0.563 5.222 4.660 -0.002 0.000 0.312 84 W C 0.432 176.946 176.519 -0.008 0.000 1.242 84 W CA -0.585 56.737 57.345 -0.038 0.000 1.340 84 W CB 0.830 30.233 29.460 -0.096 0.000 1.327 84 W HN 0.880 nan 8.180 nan 0.000 0.476 85 A N 3.602 126.575 122.820 0.256 0.000 2.252 85 A HA 0.421 4.741 4.320 0.001 0.000 0.309 85 A C 0.096 177.812 177.584 0.220 0.000 1.285 85 A CA -0.523 51.628 52.037 0.190 0.000 0.900 85 A CB 0.716 19.799 19.000 0.139 0.000 1.157 85 A HN 0.426 nan 8.150 nan 0.000 0.536 86 S N 1.872 117.678 115.700 0.178 0.000 2.533 86 S HA 0.203 4.674 4.470 0.001 0.000 0.282 86 S C 0.917 175.626 174.600 0.182 0.000 1.304 86 S CA -0.140 58.165 58.200 0.175 0.000 1.063 86 S CB 0.266 63.546 63.200 0.134 0.000 0.881 86 S HN 0.648 nan 8.310 nan 0.000 0.493 87 K N 2.411 122.949 120.400 0.231 0.000 2.267 87 K HA 0.219 4.539 4.320 0.001 0.000 0.213 87 K C 0.809 177.486 176.600 0.129 0.000 1.060 87 K CA 0.883 57.288 56.287 0.196 0.000 0.935 87 K CB -0.604 32.060 32.500 0.273 0.000 1.096 87 K HN 0.803 nan 8.250 nan 0.000 0.468 88 T N -1.608 113.040 114.554 0.158 0.000 2.883 88 T HA 0.649 4.999 4.350 0.001 0.000 0.301 88 T C -0.852 173.933 174.700 0.142 0.000 1.158 88 T CA -0.822 61.341 62.100 0.105 0.000 1.007 88 T CB 2.047 70.938 68.868 0.038 0.000 1.186 88 T HN -0.189 nan 8.240 nan 0.000 0.499 89 V N 1.824 121.797 119.914 0.100 0.000 2.525 89 V HA 0.655 4.776 4.120 0.001 0.000 0.299 89 V C -0.453 175.677 176.094 0.060 0.000 1.034 89 V CA -0.597 61.755 62.300 0.086 0.000 0.863 89 V CB 1.864 33.734 31.823 0.079 0.000 0.999 89 V HN 1.178 nan 8.190 nan 0.000 0.423 90 T N 4.075 118.651 114.554 0.037 0.000 2.847 90 T HA 0.644 4.994 4.350 0.001 0.000 0.291 90 T C 0.129 174.815 174.700 -0.023 0.000 0.998 90 T CA -0.277 61.840 62.100 0.027 0.000 0.967 90 T CB 1.604 70.534 68.868 0.102 0.000 0.954 90 T HN 0.911 nan 8.240 nan 0.000 0.441 91 A N 3.117 125.939 122.820 0.003 0.000 2.477 91 A HA 0.565 4.885 4.320 0.001 0.000 0.246 91 A C 0.176 177.753 177.584 -0.011 0.000 1.078 91 A CA -0.336 51.703 52.037 0.005 0.000 0.770 91 A CB 0.171 19.180 19.000 0.014 0.000 1.011 91 A HN 0.695 nan 8.150 nan 0.000 0.494 92 V N 5.313 125.225 119.914 -0.004 0.000 2.370 92 V HA 0.293 4.413 4.120 0.001 0.000 0.279 92 V C -2.071 174.017 176.094 -0.010 0.000 1.029 92 V CA -1.353 60.940 62.300 -0.012 0.000 0.870 92 V CB 1.112 32.945 31.823 0.016 0.000 0.984 92 V HN 0.828 nan 8.190 nan 0.000 0.451 93 P HA 0.070 nan 4.420 nan 0.000 0.267 93 P C -0.406 176.845 177.300 -0.082 0.000 1.200 93 P CA -0.144 62.934 63.100 -0.036 0.000 0.772 93 P CB 0.344 32.032 31.700 -0.022 0.000 0.855 94 N N 2.316 120.951 118.700 -0.109 0.000 2.602 94 N HA 0.047 4.787 4.740 0.001 0.000 0.238 94 N C -0.258 175.155 175.510 -0.160 0.000 1.084 94 N CA 0.100 53.040 53.050 -0.184 0.000 0.952 94 N CB -0.115 38.267 38.487 -0.175 0.000 1.244 94 N HN 0.298 nan 8.380 nan 0.000 0.512 95 Q N 1.718 121.418 119.800 -0.166 0.000 2.110 95 Q HA 0.340 4.680 4.340 0.001 0.000 0.232 95 Q C -0.237 175.673 176.000 -0.151 0.000 0.810 95 Q CA -0.518 55.209 55.803 -0.127 0.000 1.083 95 Q CB 0.902 29.593 28.738 -0.078 0.000 1.193 95 Q HN 0.658 nan 8.270 nan 0.000 0.471 96 G N 0.035 108.694 108.800 -0.236 0.000 3.069 96 G HA2 -0.186 3.775 3.960 0.001 0.000 0.686 96 G HA3 -0.186 3.775 3.960 0.001 0.000 0.686 96 G C -0.376 174.397 174.900 -0.212 0.000 1.161 96 G CA -0.936 44.031 45.100 -0.222 0.000 0.804 96 G HN 0.358 nan 8.290 nan 0.000 0.608 97 W N 0.238 121.482 121.300 -0.094 0.000 2.325 97 W HA -0.026 4.635 4.660 0.000 0.000 0.299 97 W C 1.865 178.292 176.519 -0.154 0.000 1.215 97 W CA 1.444 58.742 57.345 -0.078 0.000 1.244 97 W CB 0.125 29.519 29.460 -0.111 0.000 1.140 97 W HN 0.578 nan 8.180 nan 0.000 0.523 98 D N -1.290 119.096 120.400 -0.024 0.000 2.349 98 D HA -0.034 4.606 4.640 0.001 0.000 0.214 98 D C 0.165 176.000 176.300 -0.774 0.000 1.063 98 D CA 0.498 54.289 54.000 -0.348 0.000 0.847 98 D CB -0.442 40.332 40.800 -0.044 0.000 0.933 98 D HN 0.014 nan 8.370 nan 0.000 0.513 99 N N 1.114 119.524 118.700 -0.483 0.000 3.083 99 N HA 0.014 4.754 4.740 0.001 0.000 0.260 99 N C -1.083 174.275 175.510 -0.254 0.000 1.163 99 N CA -0.371 52.488 53.050 -0.318 0.000 1.060 99 N CB -0.581 37.815 38.487 -0.151 0.000 1.345 99 N HN -0.249 nan 8.380 nan 0.000 0.515 100 F N 1.146 121.155 119.950 0.098 0.000 2.543 100 F HA 0.264 4.791 4.527 0.000 0.000 0.375 100 F C 0.990 176.833 175.800 0.072 0.000 1.075 100 F CA 0.022 58.082 58.000 0.101 0.000 1.225 100 F CB 0.484 39.550 39.000 0.110 0.000 1.099 100 F HN 0.157 nan 8.300 nan 0.000 0.561 101 Q N 4.420 124.361 119.800 0.234 0.000 2.397 101 Q HA 0.388 4.728 4.340 0.001 0.000 0.275 101 Q C -2.672 173.413 176.000 0.141 0.000 1.090 101 Q CA -2.308 53.580 55.803 0.141 0.000 0.809 101 Q CB 2.377 31.164 28.738 0.081 0.000 1.362 101 Q HN 0.239 nan 8.270 nan 0.000 0.431 102 P HA 0.136 nan 4.420 nan 0.000 0.268 102 P C -0.757 176.597 177.300 0.089 0.000 1.204 102 P CA -0.297 62.858 63.100 0.092 0.000 0.768 102 P CB 0.547 32.281 31.700 0.057 0.000 0.842 103 L N 3.203 124.492 121.223 0.111 0.000 2.441 103 L HA 0.425 4.766 4.340 0.001 0.000 0.270 103 L C -0.607 176.322 176.870 0.097 0.000 0.973 103 L CA -0.763 54.151 54.840 0.124 0.000 0.842 103 L CB 1.324 43.493 42.059 0.183 0.000 1.239 103 L HN 0.208 nan 8.230 nan 0.000 0.406 104 N N 3.041 121.768 118.700 0.045 0.000 2.431 104 N HA 0.213 4.954 4.740 0.001 0.000 0.265 104 N C 0.733 176.247 175.510 0.006 0.000 1.184 104 N CA 0.785 53.829 53.050 -0.009 0.000 0.943 104 N CB 1.609 40.091 38.487 -0.008 0.000 1.080 104 N HN 0.861 nan 8.380 nan 0.000 0.477 105 G N 1.543 110.279 108.800 -0.106 0.000 3.337 105 G HA2 0.427 4.387 3.960 0.001 0.000 0.246 105 G HA3 0.427 4.387 3.960 0.001 0.000 0.246 105 G C 0.760 175.596 174.900 -0.105 0.000 1.131 105 G CA 0.303 45.372 45.100 -0.053 0.000 0.773 105 G HN 0.990 nan 8.290 nan 0.000 0.544 106 G N 0.006 108.744 108.800 -0.103 0.000 2.499 106 G HA2 0.158 4.119 3.960 0.001 0.000 0.232 106 G HA3 0.158 4.119 3.960 0.001 0.000 0.232 106 G C 0.057 174.876 174.900 -0.136 0.000 1.251 106 G CA 0.275 45.320 45.100 -0.091 0.000 0.917 106 G HN 1.661 nan 8.290 nan 0.000 0.580 107 S N -2.086 113.541 115.700 -0.121 0.000 2.595 107 S HA 0.818 5.289 4.470 0.001 0.000 0.281 107 S C -1.023 173.505 174.600 -0.119 0.000 1.117 107 S CA 0.096 58.226 58.200 -0.116 0.000 0.873 107 S CB 2.205 65.373 63.200 -0.054 0.000 1.108 107 S HN 2.296 nan 8.310 nan 0.000 0.477 108 V N 2.176 122.034 119.914 -0.094 0.000 2.711 108 V HA 0.523 4.643 4.120 0.001 0.000 0.304 108 V C -1.843 174.305 176.094 0.090 0.000 1.097 108 V CA -0.729 61.545 62.300 -0.043 0.000 0.906 108 V CB 1.605 33.312 31.823 -0.193 0.000 1.015 108 V HN 1.012 nan 8.190 nan 0.000 0.427 109 Y N 6.989 127.309 120.300 0.033 0.000 2.335 109 Y HA 0.680 5.230 4.550 0.000 0.000 0.331 109 Y C -0.649 175.288 175.900 0.062 0.000 1.094 109 Y CA -0.042 58.101 58.100 0.071 0.000 1.253 109 Y CB 0.974 39.460 38.460 0.044 0.000 1.203 109 Y HN 0.621 nan 8.280 nan 0.000 0.508 110 L N 6.415 127.263 121.223 -0.625 0.000 2.410 110 L HA 0.398 4.739 4.340 0.001 0.000 0.270 110 L C -0.110 176.431 176.870 -0.549 0.000 0.983 110 L CA -1.023 53.519 54.840 -0.496 0.000 0.822 110 L CB 2.087 43.849 42.059 -0.495 0.000 1.285 110 L HN 0.745 nan 8.230 nan 0.000 0.409 111 S N 1.874 117.506 115.700 -0.114 0.000 2.589 111 S HA 0.524 4.994 4.470 0.001 0.000 0.265 111 S C 0.374 175.069 174.600 0.159 0.000 1.342 111 S CA -0.559 57.692 58.200 0.085 0.000 1.005 111 S CB 1.227 64.567 63.200 0.234 0.000 0.909 111 S HN 0.702 nan 8.310 nan 0.000 0.555 112 A N 1.542 124.424 122.820 0.103 0.000 2.520 112 A HA 0.613 4.934 4.320 0.001 0.000 0.245 112 A C 1.086 178.692 177.584 0.037 0.000 1.072 112 A CA 0.384 52.471 52.037 0.084 0.000 0.761 112 A CB -1.112 17.923 19.000 0.059 0.000 1.004 112 A HN 2.202 nan 8.150 nan 0.000 0.499 113 G N 0.603 109.403 108.800 -0.000 0.000 2.278 113 G HA2 0.349 4.309 3.960 0.001 0.000 0.265 113 G HA3 0.349 4.309 3.960 0.001 0.000 0.265 113 G C -0.524 174.268 174.900 -0.181 0.000 1.329 113 G CA -0.187 44.846 45.100 -0.112 0.000 1.017 113 G HN 1.048 nan 8.290 nan 0.000 0.472 114 T N 1.004 115.404 114.554 -0.257 0.000 2.795 114 T HA 0.707 5.057 4.350 0.001 0.000 0.282 114 T C -0.667 173.837 174.700 -0.327 0.000 0.980 114 T CA -0.035 61.959 62.100 -0.176 0.000 1.012 114 T CB 1.033 69.853 68.868 -0.079 0.000 0.936 114 T HN 0.592 nan 8.240 nan 0.000 0.457 115 H N 1.083 120.168 119.070 0.025 0.000 2.622 115 H HA 0.463 5.019 4.556 0.000 0.000 0.363 115 H C -0.405 174.970 175.328 0.077 0.000 1.151 115 H CA -0.996 55.075 56.048 0.038 0.000 1.184 115 H CB 1.119 30.914 29.762 0.055 0.000 1.643 115 H HN 0.249 nan 8.280 nan 0.000 0.531 116 Q N 1.746 121.659 119.800 0.188 0.000 2.278 116 Q HA 0.398 4.738 4.340 0.001 0.000 0.257 116 Q C -0.607 175.594 176.000 0.334 0.000 0.928 116 Q CA -0.585 55.353 55.803 0.225 0.000 0.932 116 Q CB 2.189 31.002 28.738 0.124 0.000 1.221 116 Q HN 0.317 nan 8.270 nan 0.000 0.434 117 V N 2.783 122.911 119.914 0.358 0.000 2.628 117 V HA 0.564 4.685 4.120 0.001 0.000 0.306 117 V C -0.104 176.079 176.094 0.148 0.000 1.045 117 V CA -0.868 61.547 62.300 0.193 0.000 0.905 117 V CB 2.335 34.134 31.823 -0.041 0.000 0.997 117 V HN 0.670 nan 8.190 nan 0.000 0.436 118 R N 3.913 124.324 120.500 -0.148 0.000 2.561 118 R HA 0.677 5.018 4.340 0.001 0.000 0.297 118 R C -1.853 174.297 176.300 -0.250 0.000 0.969 118 R CA -0.670 55.246 56.100 -0.306 0.000 0.879 118 R CB 1.426 31.120 30.300 -1.010 0.000 1.178 118 R HN 0.706 nan 8.270 nan 0.000 0.445 119 L N 4.309 125.523 121.223 -0.014 0.000 2.272 119 L HA 0.418 4.758 4.340 0.001 0.000 0.289 119 L C -0.579 176.478 176.870 0.312 0.000 1.032 119 L CA -0.950 53.926 54.840 0.059 0.000 0.810 119 L CB 1.293 43.379 42.059 0.044 0.000 1.205 119 L HN 0.647 nan 8.230 nan 0.000 0.422 120 H N 2.131 121.315 119.070 0.190 0.000 2.538 120 H HA 0.471 5.028 4.556 0.001 0.000 0.353 120 H C 0.028 175.572 175.328 0.360 0.000 1.109 120 H CA -0.773 55.398 56.048 0.206 0.000 1.192 120 H CB 2.147 31.928 29.762 0.030 0.000 1.555 120 H HN 0.589 nan 8.280 nan 0.000 0.518 121 G N 2.955 111.694 108.800 -0.100 0.000 2.605 121 G HA2 0.416 4.377 3.960 0.001 0.000 0.301 121 G HA3 0.416 4.377 3.960 0.001 0.000 0.301 121 G C 0.484 175.104 174.900 -0.468 0.000 0.881 121 G CA 0.139 45.138 45.100 -0.168 0.000 1.553 121 G HN 0.817 nan 8.290 nan 0.000 0.483 122 A N 2.326 124.979 122.820 -0.277 0.000 2.308 122 A HA 0.547 4.867 4.320 0.001 0.000 0.217 122 A C 1.572 179.114 177.584 -0.070 0.000 1.216 122 A CA 0.578 52.454 52.037 -0.269 0.000 0.864 122 A CB 0.157 19.115 19.000 -0.069 0.000 0.902 122 A HN 0.766 nan 8.150 nan 0.000 0.499 123 G N -0.802 107.989 108.800 -0.016 0.000 2.563 123 G HA2 0.343 4.304 3.960 0.001 0.000 0.283 123 G HA3 0.343 4.304 3.960 0.001 0.000 0.283 123 G C 1.098 175.997 174.900 -0.002 0.000 1.309 123 G CA 0.476 45.587 45.100 0.019 0.000 1.022 123 G HN 0.538 nan 8.290 nan 0.000 0.501 124 S N -1.025 114.684 115.700 0.014 0.000 2.470 124 S HA 0.002 4.472 4.470 0.001 0.000 0.225 124 S C 1.001 175.606 174.600 0.008 0.000 1.006 124 S CA -0.033 58.172 58.200 0.009 0.000 0.934 124 S CB -0.169 63.041 63.200 0.017 0.000 0.778 124 S HN 0.495 nan 8.310 nan 0.000 0.517 125 N N 2.150 120.865 118.700 0.026 0.000 2.520 125 N HA 0.167 4.907 4.740 0.001 0.000 0.273 125 N C 0.211 175.720 175.510 -0.001 0.000 1.155 125 N CA -0.084 52.996 53.050 0.051 0.000 0.967 125 N CB 0.631 39.186 38.487 0.113 0.000 1.092 125 N HN 0.082 nan 8.380 nan 0.000 0.457 126 N N 1.855 120.543 118.700 -0.020 0.000 2.133 126 N HA -0.186 4.555 4.740 0.001 0.000 0.193 126 N C -0.381 174.878 175.510 -0.418 0.000 1.012 126 N CA 1.383 54.308 53.050 -0.207 0.000 0.871 126 N CB -0.098 38.277 38.487 -0.187 0.000 1.011 126 N HN 0.528 nan 8.380 nan 0.000 0.435 127 W N 0.036 121.341 121.300 0.008 0.000 2.551 127 W HA 0.427 5.089 4.660 0.003 0.000 0.330 127 W C 1.237 177.819 176.519 0.106 0.000 1.063 127 W CA -0.803 56.566 57.345 0.040 0.000 1.222 127 W CB 1.231 30.786 29.460 0.157 0.000 1.349 127 W HN -0.182 nan 8.180 nan 0.000 0.536 128 Q N 1.626 121.570 119.800 0.240 0.000 2.563 128 Q HA 0.293 4.633 4.340 0.001 0.000 0.186 128 Q C -0.138 176.021 176.000 0.265 0.000 0.805 128 Q CA 0.782 56.594 55.803 0.014 0.000 0.828 128 Q CB 0.860 29.279 28.738 -0.531 0.000 1.157 128 Q HN 0.665 nan 8.270 nan 0.000 0.619 129 W N -0.058 121.488 121.300 0.410 0.000 3.059 129 W HA 0.532 5.192 4.660 0.000 0.000 0.329 129 W C -1.311 175.476 176.519 0.447 0.000 1.246 129 W CA -0.757 56.829 57.345 0.402 0.000 1.190 129 W CB 0.128 29.674 29.460 0.143 0.000 1.423 129 W HN -0.055 nan 8.180 nan 0.000 0.571 130 N N 1.103 120.327 118.700 0.872 0.000 2.430 130 N HA 0.732 5.473 4.740 0.001 0.000 0.298 130 N C -1.581 174.403 175.510 0.790 0.000 1.130 130 N CA -0.660 52.865 53.050 0.791 0.000 0.894 130 N CB 2.094 41.094 38.487 0.855 0.000 1.209 130 N HN 0.464 nan 8.380 nan 0.000 0.503 131 L N 0.901 122.481 121.223 0.594 0.000 2.438 131 L HA 0.375 4.716 4.340 0.001 0.000 0.270 131 L C 0.448 177.301 176.870 -0.028 0.000 0.972 131 L CA -0.347 54.675 54.840 0.304 0.000 0.831 131 L CB 1.854 44.131 42.059 0.364 0.000 1.273 131 L HN 0.479 nan 8.230 nan 0.000 0.405 132 D N 2.860 123.017 120.400 -0.405 0.000 2.144 132 D HA 0.043 4.684 4.640 0.001 0.000 0.207 132 D C -0.062 176.164 176.300 -0.124 0.000 0.970 132 D CA 1.425 55.114 54.000 -0.517 0.000 0.853 132 D CB 0.545 40.894 40.800 -0.753 0.000 1.007 132 D HN 0.676 nan 8.370 nan 0.000 0.469 133 K N -1.873 118.521 120.400 -0.010 0.000 2.672 133 K HA 0.398 4.719 4.320 0.001 0.000 0.295 133 K C -1.422 175.297 176.600 0.197 0.000 1.042 133 K CA -0.950 55.361 56.287 0.040 0.000 0.869 133 K CB 1.039 33.501 32.500 -0.063 0.000 1.541 133 K HN 0.051 nan 8.250 nan 0.000 0.396 134 F N -1.574 118.351 119.950 -0.040 0.000 2.645 134 F HA 0.731 5.258 4.527 0.001 0.000 0.310 134 F C -1.335 174.422 175.800 -0.073 0.000 1.102 134 F CA -0.672 57.307 58.000 -0.035 0.000 0.952 134 F CB 2.049 41.069 39.000 0.034 0.000 1.326 134 F HN 0.741 nan 8.300 nan 0.000 0.456 135 T N 0.257 114.823 114.554 0.020 0.000 2.900 135 T HA 0.758 5.108 4.350 0.001 0.000 0.295 135 T C -1.377 173.332 174.700 0.015 0.000 1.044 135 T CA -0.822 61.238 62.100 -0.067 0.000 0.995 135 T CB 1.861 70.694 68.868 -0.057 0.000 1.072 135 T HN 0.859 nan 8.240 nan 0.000 0.473 136 L N 2.040 123.271 121.223 0.014 0.000 2.333 136 L HA 0.678 5.018 4.340 0.001 0.000 0.280 136 L C -0.258 176.722 176.870 0.184 0.000 1.004 136 L CA -0.730 54.154 54.840 0.073 0.000 0.820 136 L CB 2.070 44.120 42.059 -0.015 0.000 1.247 136 L HN 0.760 nan 8.230 nan 0.000 0.416 137 S N 2.405 118.223 115.700 0.197 0.000 2.521 137 S HA 0.595 5.065 4.470 0.001 0.000 0.295 137 S C -0.838 173.756 174.600 -0.010 0.000 1.098 137 S CA -0.752 57.516 58.200 0.114 0.000 0.999 137 S CB 2.195 65.407 63.200 0.019 0.000 1.034 137 S HN 0.710 nan 8.310 nan 0.000 0.483 138 N N 0.000 118.618 118.700 -0.137 0.000 1.763 138 N HA 0.000 4.740 4.740 0.001 0.000 0.220 138 N CA 0.000 52.820 53.050 -0.383 0.000 0.885 138 N CB 0.000 37.898 38.487 -0.982 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667