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 2ns6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIYHLTAKTG SXXGGQSARA KADYIQREGK YARDMDEVLH AESGHMPEFV DATA SEQUENCE ERPADYWDAA DLYERANGRL FKEVEFALPV ELTLDQQKAL ASEFAQHLTG DATA SEQUENCE AERLPYTLAI HAGGGENPHC HLMISERIND GIERPAAQWF KRYNGKTPEK DATA SEQUENCE GGAQKTEALK PKAWLEQTRE AWADHANRAL ERAGH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.277 177.584 -0.512 0.000 1.274 2 A CA 0.000 51.852 52.037 -0.309 0.000 0.836 2 A CB 0.000 18.775 19.000 -0.375 0.000 0.831 3 I N 0.809 121.064 120.570 -0.525 0.000 2.359 3 I HA 0.373 4.545 4.170 0.003 0.000 0.294 3 I C -1.206 174.572 176.117 -0.565 0.000 0.987 3 I CA -0.122 60.935 61.300 -0.406 0.000 1.225 3 I CB 0.543 38.438 38.000 -0.176 0.000 1.366 3 I HN 0.586 nan 8.210 nan 0.000 0.466 4 Y N 4.783 125.152 120.300 0.115 0.000 2.712 4 Y HA 0.248 4.801 4.550 0.004 0.000 0.328 4 Y C 0.537 176.670 175.900 0.388 0.000 0.995 4 Y CA -0.902 57.356 58.100 0.264 0.000 1.283 4 Y CB 0.246 38.907 38.460 0.336 0.000 1.092 4 Y HN 0.491 nan 8.280 nan 0.000 0.519 5 H N 3.323 122.531 119.070 0.230 0.000 3.038 5 H HA 0.192 4.750 4.556 0.003 0.000 0.338 5 H C -0.943 174.495 175.328 0.184 0.000 1.041 5 H CA 0.360 56.508 56.048 0.167 0.000 1.394 5 H CB 0.574 30.387 29.762 0.084 0.000 1.357 5 H HN 0.682 nan 8.280 nan 0.000 0.600 6 L N 4.276 125.309 121.223 -0.316 0.000 2.431 6 L HA 0.511 4.853 4.340 0.003 0.000 0.266 6 L C -0.708 175.915 176.870 -0.412 0.000 0.978 6 L CA -0.247 54.432 54.840 -0.269 0.000 0.822 6 L CB 1.871 43.847 42.059 -0.138 0.000 1.310 6 L HN 0.913 nan 8.230 nan 0.000 0.409 7 T N 1.422 115.835 114.554 -0.236 0.000 2.888 7 T HA 0.994 5.346 4.350 0.003 0.000 0.288 7 T C -0.628 174.096 174.700 0.041 0.000 1.063 7 T CA -0.352 61.680 62.100 -0.114 0.000 1.010 7 T CB 2.044 70.859 68.868 -0.088 0.000 1.214 7 T HN 1.034 nan 8.240 nan 0.000 0.533 8 A N 0.924 123.808 122.820 0.106 0.000 2.605 8 A HA 0.828 5.150 4.320 0.003 0.000 0.294 8 A C -1.421 176.251 177.584 0.147 0.000 1.062 8 A CA -1.149 50.999 52.037 0.186 0.000 0.682 8 A CB 1.410 20.624 19.000 0.357 0.000 1.278 8 A HN 1.297 nan 8.150 nan 0.000 0.410 9 K N -0.147 120.330 120.400 0.128 0.000 2.597 9 K HA 0.753 5.075 4.320 0.003 0.000 0.282 9 K C -1.061 175.551 176.600 0.020 0.000 0.975 9 K CA -0.700 55.628 56.287 0.068 0.000 0.867 9 K CB 1.544 34.079 32.500 0.059 0.000 1.465 9 K HN 0.457 nan 8.250 nan 0.000 0.417 10 T N 0.392 114.913 114.554 -0.054 0.000 2.929 10 T HA 0.613 4.965 4.350 0.003 0.000 0.284 10 T C -0.123 174.406 174.700 -0.285 0.000 1.014 10 T CA -0.664 61.339 62.100 -0.162 0.000 1.051 10 T CB 1.531 70.320 68.868 -0.132 0.000 1.028 10 T HN 0.694 nan 8.240 nan 0.000 0.485 11 G N 0.281 108.724 108.800 -0.595 0.000 2.557 11 G HA2 0.642 4.604 3.960 0.003 0.000 0.310 11 G HA3 0.642 4.604 3.960 0.003 0.000 0.310 11 G C -0.464 174.173 174.900 -0.438 0.000 1.328 11 G CA -0.357 44.352 45.100 -0.652 0.000 0.945 11 G HN 1.041 nan 8.290 nan 0.000 0.494 16 G N 1.597 110.387 108.800 -0.018 0.000 3.180 16 G HA2 0.507 4.469 3.960 0.003 0.000 0.252 16 G HA3 0.507 4.469 3.960 0.003 0.000 0.252 16 G C 0.392 175.290 174.900 -0.003 0.000 0.871 16 G CA 1.343 46.436 45.100 -0.012 0.000 1.979 16 G HN 0.932 nan 8.290 nan 0.000 0.624 17 Q N -0.079 119.718 119.800 -0.005 0.000 2.256 17 Q HA 0.666 5.008 4.340 0.003 0.000 0.254 17 Q C 0.073 176.117 176.000 0.073 0.000 0.916 17 Q CA -0.473 55.346 55.803 0.027 0.000 0.932 17 Q CB 1.628 30.347 28.738 -0.031 0.000 1.207 17 Q HN 0.517 nan 8.270 nan 0.000 0.426 18 S N 0.851 116.621 115.700 0.117 0.000 2.596 18 S HA 0.608 5.080 4.470 0.003 0.000 0.318 18 S C 1.072 175.777 174.600 0.175 0.000 1.097 18 S CA 0.156 58.430 58.200 0.124 0.000 1.080 18 S CB 0.917 64.156 63.200 0.064 0.000 0.991 18 S HN 1.262 nan 8.310 nan 0.000 0.471 19 A N 5.261 128.238 122.820 0.262 0.000 1.883 19 A HA -0.108 4.214 4.320 0.003 0.000 0.217 19 A C 2.110 179.647 177.584 -0.078 0.000 1.186 19 A CA 1.903 54.004 52.037 0.107 0.000 0.624 19 A CB -0.702 18.546 19.000 0.414 0.000 0.822 19 A HN 0.802 nan 8.150 nan 0.000 0.444 20 R N 0.240 120.803 120.500 0.104 0.000 2.083 20 R HA -0.069 4.273 4.340 0.003 0.000 0.237 20 R C 2.162 178.481 176.300 0.031 0.000 1.137 20 R CA 2.168 58.332 56.100 0.106 0.000 0.951 20 R CB -1.070 29.306 30.300 0.127 0.000 0.851 20 R HN 0.405 nan 8.270 nan 0.000 0.434 21 A N 0.508 123.349 122.820 0.034 0.000 1.902 21 A HA -0.183 4.139 4.320 0.003 0.000 0.217 21 A C 2.096 179.670 177.584 -0.016 0.000 1.181 21 A CA 1.995 54.061 52.037 0.048 0.000 0.623 21 A CB -0.601 18.425 19.000 0.044 0.000 0.818 21 A HN 0.358 nan 8.150 nan 0.000 0.443 22 K N 0.323 120.659 120.400 -0.107 0.000 2.057 22 K HA -0.003 4.319 4.320 0.003 0.000 0.207 22 K C 1.975 178.408 176.600 -0.279 0.000 1.049 22 K CA 1.822 57.988 56.287 -0.201 0.000 0.931 22 K CB -0.652 31.643 32.500 -0.342 0.000 0.714 22 K HN 0.309 nan 8.250 nan 0.000 0.440 23 A N 0.799 123.381 122.820 -0.396 0.000 1.877 23 A HA -0.168 4.154 4.320 0.003 0.000 0.216 23 A C 1.845 179.346 177.584 -0.138 0.000 1.186 23 A CA 2.116 53.936 52.037 -0.361 0.000 0.620 23 A CB -0.877 17.880 19.000 -0.406 0.000 0.822 23 A HN 0.458 nan 8.150 nan 0.000 0.443 24 D N -2.026 118.353 120.400 -0.034 0.000 2.144 24 D HA -0.122 4.520 4.640 0.003 0.000 0.199 24 D C 1.649 177.938 176.300 -0.018 0.000 0.984 24 D CA 1.313 55.350 54.000 0.062 0.000 0.834 24 D CB -0.323 40.595 40.800 0.197 0.000 0.955 24 D HN 0.567 nan 8.370 nan 0.000 0.465 25 Y N 1.621 121.738 120.300 -0.306 0.000 2.109 25 Y HA -0.135 4.421 4.550 0.009 0.000 0.285 25 Y C 2.158 177.838 175.900 -0.367 0.000 1.131 25 Y CA 1.438 59.167 58.100 -0.618 0.000 1.121 25 Y CB -0.565 37.562 38.460 -0.555 0.000 0.987 25 Y HN 0.036 nan 8.280 nan 0.000 0.495 26 I N -1.307 119.085 120.570 -0.298 0.000 2.454 26 I HA -0.244 3.928 4.170 0.003 0.000 0.254 26 I C 1.619 177.671 176.117 -0.108 0.000 1.156 26 I CA 1.761 62.894 61.300 -0.279 0.000 1.433 26 I CB -0.596 37.195 38.000 -0.348 0.000 1.082 26 I HN 0.291 nan 8.210 nan 0.000 0.432 27 Q N 0.593 120.312 119.800 -0.135 0.000 2.392 27 Q HA 0.147 4.489 4.340 0.003 0.000 0.203 27 Q C -0.203 175.752 176.000 -0.075 0.000 0.917 27 Q CA -0.294 55.461 55.803 -0.080 0.000 0.939 27 Q CB 0.346 29.046 28.738 -0.063 0.000 1.063 27 Q HN 0.314 nan 8.270 nan 0.000 0.516 28 R N 1.585 122.007 120.500 -0.130 0.000 3.264 28 R HA -0.138 4.204 4.340 0.003 0.000 0.251 28 R C -0.739 175.591 176.300 0.050 0.000 0.971 28 R CA 0.704 56.763 56.100 -0.067 0.000 0.658 28 R CB -1.937 28.299 30.300 -0.107 0.000 1.095 28 R HN 0.382 nan 8.270 nan 0.000 0.443 29 E N -0.631 119.625 120.200 0.092 0.000 2.390 29 E HA 0.647 4.999 4.350 0.003 0.000 0.249 29 E C 1.358 178.053 176.600 0.157 0.000 0.981 29 E CA -0.142 56.316 56.400 0.095 0.000 0.860 29 E CB 0.731 30.468 29.700 0.061 0.000 1.278 29 E HN 0.250 nan 8.360 nan 0.000 0.416 30 G N 1.400 110.256 108.800 0.093 0.000 2.622 30 G HA2 -0.424 3.538 3.960 0.003 0.000 0.307 30 G HA3 -0.424 3.538 3.960 0.003 0.000 0.307 30 G C 0.829 175.738 174.900 0.016 0.000 1.226 30 G CA 0.911 46.050 45.100 0.066 0.000 0.997 30 G HN 0.503 nan 8.290 nan 0.000 0.551 31 K N -0.300 120.056 120.400 -0.073 0.000 2.218 31 K HA -0.105 4.217 4.320 0.003 0.000 0.205 31 K C 2.019 178.428 176.600 -0.318 0.000 1.046 31 K CA 2.075 58.205 56.287 -0.261 0.000 0.933 31 K CB -0.173 32.050 32.500 -0.462 0.000 0.728 31 K HN 0.579 nan 8.250 nan 0.000 0.454 32 Y N 0.020 120.332 120.300 0.020 0.000 2.470 32 Y HA 0.219 4.768 4.550 -0.001 0.000 0.284 32 Y C 1.909 177.800 175.900 -0.016 0.000 1.188 32 Y CA -0.202 57.903 58.100 0.008 0.000 1.269 32 Y CB -0.256 38.212 38.460 0.014 0.000 1.094 32 Y HN 0.019 nan 8.280 nan 0.000 0.518 33 A N 1.262 124.132 122.820 0.083 0.000 2.076 33 A HA -0.192 4.129 4.320 0.003 0.000 0.220 33 A C 1.951 179.551 177.584 0.027 0.000 1.160 33 A CA 1.201 53.266 52.037 0.046 0.000 0.653 33 A CB -0.576 18.438 19.000 0.024 0.000 0.801 33 A HN 0.606 nan 8.150 nan 0.000 0.455 34 R N -0.658 119.855 120.500 0.021 0.000 2.978 34 R HA 0.355 4.697 4.340 0.003 0.000 0.298 34 R C -0.858 175.453 176.300 0.020 0.000 1.296 34 R CA 0.516 56.623 56.100 0.011 0.000 1.181 34 R CB -0.536 29.762 30.300 -0.003 0.000 1.348 34 R HN 0.148 nan 8.270 nan 0.000 0.585 35 D N 0.584 121.000 120.400 0.027 0.000 3.709 35 D HA 0.089 4.731 4.640 0.003 0.000 0.246 35 D C 0.186 176.475 176.300 -0.018 0.000 1.445 35 D CA -0.188 53.822 54.000 0.016 0.000 0.861 35 D CB 0.242 41.073 40.800 0.052 0.000 1.433 35 D HN 0.221 nan 8.370 nan 0.000 0.723 36 M N -0.447 119.137 119.600 -0.027 0.000 2.371 36 M HA 0.187 4.669 4.480 0.003 0.000 0.246 36 M C 0.775 177.034 176.300 -0.068 0.000 1.103 36 M CA -0.007 55.262 55.300 -0.053 0.000 1.010 36 M CB 0.385 32.968 32.600 -0.028 0.000 1.457 36 M HN -0.012 nan 8.290 nan 0.000 0.486 37 D N 1.521 121.886 120.400 -0.058 0.000 2.228 37 D HA -0.197 4.445 4.640 0.003 0.000 0.203 37 D C 1.823 178.072 176.300 -0.085 0.000 0.988 37 D CA 1.269 55.236 54.000 -0.055 0.000 0.864 37 D CB 0.054 40.831 40.800 -0.038 0.000 0.928 37 D HN 0.318 nan 8.370 nan 0.000 0.469 38 E N -0.139 119.972 120.200 -0.148 0.000 2.274 38 E HA -0.041 4.311 4.350 0.003 0.000 0.194 38 E C -0.183 176.271 176.600 -0.244 0.000 0.996 38 E CA 0.245 56.505 56.400 -0.234 0.000 0.840 38 E CB 0.286 29.757 29.700 -0.382 0.000 0.772 38 E HN -0.036 nan 8.360 nan 0.000 0.491 39 V N 2.167 121.984 119.914 -0.162 0.000 2.385 39 V HA 0.087 4.209 4.120 0.003 0.000 0.269 39 V C 0.656 176.753 176.094 0.005 0.000 1.043 39 V CA -0.282 61.999 62.300 -0.031 0.000 0.906 39 V CB 1.336 33.142 31.823 -0.028 0.000 0.995 39 V HN 0.196 nan 8.190 nan 0.000 0.467 40 L N 3.679 124.928 121.223 0.043 0.000 2.463 40 L HA 0.349 4.691 4.340 0.003 0.000 0.219 40 L C 0.426 177.376 176.870 0.133 0.000 1.088 40 L CA 0.936 55.810 54.840 0.057 0.000 0.849 40 L CB -0.707 41.376 42.059 0.040 0.000 1.012 40 L HN 0.874 nan 8.230 nan 0.000 0.468 41 H N -1.276 117.793 119.070 -0.002 0.000 3.094 41 H HA 0.669 5.223 4.556 -0.003 0.000 0.335 41 H C -1.637 173.691 175.328 -0.001 0.000 1.254 41 H CA -0.600 55.448 56.048 0.000 0.000 1.240 41 H CB 1.290 31.055 29.762 0.004 0.000 1.936 41 H HN -0.091 nan 8.280 nan 0.000 0.536 42 A N 3.358 125.747 122.820 -0.719 0.000 2.549 42 A HA 0.709 5.031 4.320 0.003 0.000 0.297 42 A C -1.376 175.856 177.584 -0.586 0.000 1.061 42 A CA -0.174 51.565 52.037 -0.497 0.000 0.690 42 A CB 1.642 20.511 19.000 -0.219 0.000 1.287 42 A HN 0.882 nan 8.150 nan 0.000 0.402 43 E N 0.397 120.414 120.200 -0.305 0.000 2.388 43 E HA 0.709 5.061 4.350 0.003 0.000 0.281 43 E C -1.247 175.280 176.600 -0.121 0.000 1.046 43 E CA -0.747 55.554 56.400 -0.164 0.000 0.825 43 E CB 1.486 31.165 29.700 -0.035 0.000 1.243 43 E HN 0.428 nan 8.360 nan 0.000 0.438 44 S N -0.181 115.362 115.700 -0.261 0.000 2.667 44 S HA 0.991 5.463 4.470 0.003 0.000 0.292 44 S C -0.590 173.528 174.600 -0.803 0.000 1.126 44 S CA -0.309 57.545 58.200 -0.576 0.000 0.881 44 S CB 1.845 64.837 63.200 -0.348 0.000 1.132 44 S HN 0.866 nan 8.310 nan 0.000 0.492 45 G N -0.987 107.067 108.800 -1.244 0.000 2.649 45 G HA2 0.578 4.540 3.960 0.003 0.000 0.290 45 G HA3 0.578 4.540 3.960 0.003 0.000 0.290 45 G C -1.051 173.456 174.900 -0.656 0.000 1.426 45 G CA -0.623 43.952 45.100 -0.876 0.000 0.794 45 G HN 0.953 nan 8.290 nan 0.000 0.483 46 H N -1.605 117.335 119.070 -0.215 0.000 2.921 46 H HA -0.160 4.399 4.556 0.005 0.000 0.281 46 H C 0.745 175.880 175.328 -0.322 0.000 1.165 46 H CA 0.473 56.416 56.048 -0.176 0.000 1.151 46 H CB -1.023 28.701 29.762 -0.063 0.000 1.311 46 H HN 0.264 nan 8.280 nan 0.000 0.361 47 M N 2.011 121.407 119.600 -0.342 0.000 2.200 47 M HA 0.155 4.636 4.480 0.003 0.000 0.355 47 M C -1.572 174.436 176.300 -0.487 0.000 1.283 47 M CA -1.913 53.066 55.300 -0.535 0.000 1.124 47 M CB -0.109 32.178 32.600 -0.522 0.000 1.625 47 M HN 0.034 nan 8.290 nan 0.000 0.463 48 P HA 0.062 nan 4.420 nan 0.000 0.272 48 P C 0.377 177.350 177.300 -0.545 0.000 1.230 48 P CA -0.067 62.657 63.100 -0.627 0.000 0.788 48 P CB 0.726 31.747 31.700 -1.133 0.000 0.949 49 E N 1.739 121.783 120.200 -0.259 0.000 2.147 49 E HA -0.231 4.121 4.350 0.003 0.000 0.199 49 E C 1.503 178.017 176.600 -0.143 0.000 1.005 49 E CA 1.708 58.016 56.400 -0.152 0.000 0.810 49 E CB -1.126 28.559 29.700 -0.025 0.000 0.736 49 E HN 0.560 nan 8.360 nan 0.000 0.460 50 F N -0.681 119.210 119.950 -0.099 0.000 2.408 50 F HA 0.104 4.633 4.527 0.004 0.000 0.300 50 F C 0.417 176.169 175.800 -0.080 0.000 1.090 50 F CA 0.013 57.968 58.000 -0.074 0.000 1.427 50 F CB -0.658 38.304 39.000 -0.063 0.000 1.070 50 F HN -0.210 nan 8.300 nan 0.000 0.549 51 V N 3.087 122.601 119.914 -0.668 0.000 2.427 51 V HA 0.067 4.189 4.120 0.003 0.000 0.268 51 V C 0.937 176.906 176.094 -0.207 0.000 1.046 51 V CA -0.219 61.812 62.300 -0.449 0.000 0.970 51 V CB 0.972 32.411 31.823 -0.640 0.000 1.001 51 V HN 0.233 nan 8.190 nan 0.000 0.476 52 E N 4.082 124.232 120.200 -0.083 0.000 2.216 52 E HA 0.165 4.517 4.350 0.003 0.000 0.192 52 E C 0.638 177.201 176.600 -0.061 0.000 0.973 52 E CA 0.459 56.825 56.400 -0.056 0.000 0.851 52 E CB 0.534 30.228 29.700 -0.009 0.000 0.804 52 E HN 0.562 nan 8.360 nan 0.000 0.477 53 R N -0.095 120.373 120.500 -0.052 0.000 2.673 53 R HA 0.247 4.589 4.340 0.003 0.000 0.281 53 R C -2.088 174.182 176.300 -0.050 0.000 0.991 53 R CA -1.891 54.186 56.100 -0.039 0.000 0.896 53 R CB 1.930 32.233 30.300 0.004 0.000 1.201 53 R HN -0.239 nan 8.270 nan 0.000 0.457 54 P HA -0.259 nan 4.420 nan 0.000 0.216 54 P C 0.965 178.304 177.300 0.064 0.000 1.154 54 P CA 1.772 64.843 63.100 -0.049 0.000 0.865 54 P CB 0.215 31.926 31.700 0.018 0.000 0.789 55 A N -0.177 122.743 122.820 0.166 0.000 1.978 55 A HA -0.252 4.070 4.320 0.003 0.000 0.220 55 A C 1.911 179.605 177.584 0.183 0.000 1.170 55 A CA 2.122 54.314 52.037 0.258 0.000 0.636 55 A CB -1.403 17.700 19.000 0.172 0.000 0.810 55 A HN 0.140 nan 8.150 nan 0.000 0.448 56 D N -1.706 118.756 120.400 0.103 0.000 2.182 56 D HA -0.177 4.465 4.640 0.003 0.000 0.201 56 D C 1.591 177.988 176.300 0.162 0.000 0.986 56 D CA 1.517 55.593 54.000 0.127 0.000 0.847 56 D CB -0.409 40.457 40.800 0.110 0.000 0.942 56 D HN 0.685 nan 8.370 nan 0.000 0.467 57 Y N -0.229 119.987 120.300 -0.140 0.000 2.200 57 Y HA -0.167 4.384 4.550 0.003 0.000 0.290 57 Y C 1.955 177.770 175.900 -0.142 0.000 1.137 57 Y CA 1.414 59.367 58.100 -0.245 0.000 1.163 57 Y CB -0.439 37.569 38.460 -0.753 0.000 0.988 57 Y HN -0.037 nan 8.280 nan 0.000 0.518 58 W N 0.517 121.968 121.300 0.251 0.000 2.402 58 W HA -0.131 4.530 4.660 0.001 0.000 0.286 58 W C 2.047 178.587 176.519 0.035 0.000 1.221 58 W CA 0.618 58.047 57.345 0.140 0.000 1.257 58 W CB -0.234 29.289 29.460 0.104 0.000 1.120 58 W HN 0.022 nan 8.180 nan 0.000 0.551 59 D N 0.477 121.007 120.400 0.217 0.000 2.097 59 D HA -0.166 4.476 4.640 0.003 0.000 0.195 59 D C 2.263 178.564 176.300 0.001 0.000 0.989 59 D CA 1.919 55.980 54.000 0.102 0.000 0.827 59 D CB -0.801 40.058 40.800 0.097 0.000 0.966 59 D HN 0.115 nan 8.370 nan 0.000 0.456 60 A N 1.302 124.153 122.820 0.052 0.000 1.877 60 A HA -0.086 4.236 4.320 0.003 0.000 0.216 60 A C 2.365 179.764 177.584 -0.309 0.000 1.186 60 A CA 2.501 54.595 52.037 0.094 0.000 0.620 60 A CB -0.890 18.357 19.000 0.413 0.000 0.822 60 A HN 0.235 nan 8.150 nan 0.000 0.443 61 A N 0.064 122.515 122.820 -0.615 0.000 1.892 61 A HA -0.275 4.047 4.320 0.003 0.000 0.218 61 A C 1.794 179.098 177.584 -0.466 0.000 1.188 61 A CA 2.198 53.590 52.037 -1.076 0.000 0.631 61 A CB -0.744 18.069 19.000 -0.312 0.000 0.822 61 A HN 0.485 nan 8.150 nan 0.000 0.447 62 D N -0.932 119.357 120.400 -0.185 0.000 2.144 62 D HA -0.083 4.559 4.640 0.003 0.000 0.200 62 D C 1.744 177.921 176.300 -0.205 0.000 0.978 62 D CA 1.178 55.110 54.000 -0.113 0.000 0.833 62 D CB -0.240 40.546 40.800 -0.023 0.000 0.961 62 D HN 0.380 nan 8.370 nan 0.000 0.470 63 L N -1.005 120.021 121.223 -0.329 0.000 2.341 63 L HA 0.008 4.350 4.340 0.003 0.000 0.214 63 L C 1.121 177.589 176.870 -0.670 0.000 1.115 63 L CA 1.312 55.837 54.840 -0.525 0.000 0.820 63 L CB -0.078 41.548 42.059 -0.721 0.000 0.944 63 L HN 0.016 nan 8.230 nan 0.000 0.452 64 Y N -2.273 117.920 120.300 -0.179 0.000 2.467 64 Y HA 0.289 4.841 4.550 0.003 0.000 0.259 64 Y C 1.037 176.869 175.900 -0.113 0.000 1.084 64 Y CA -0.744 57.289 58.100 -0.111 0.000 1.275 64 Y CB 0.326 38.790 38.460 0.007 0.000 1.208 64 Y HN -0.112 nan 8.280 nan 0.000 0.511 65 E N 2.906 123.017 120.200 -0.148 0.000 2.392 65 E HA 0.035 4.387 4.350 0.003 0.000 0.264 65 E C -0.011 176.589 176.600 0.001 0.000 1.024 65 E CA -0.211 56.160 56.400 -0.049 0.000 0.903 65 E CB 0.648 30.277 29.700 -0.117 0.000 0.963 65 E HN 0.382 nan 8.360 nan 0.000 0.432 66 R N 1.630 122.156 120.500 0.043 0.000 2.734 66 R HA 0.239 4.581 4.340 0.003 0.000 0.266 66 R C 1.045 177.350 176.300 0.007 0.000 1.044 66 R CA 0.280 56.398 56.100 0.028 0.000 1.128 66 R CB 0.285 30.608 30.300 0.038 0.000 1.010 66 R HN 0.432 nan 8.270 nan 0.000 0.461 67 A N 2.498 125.318 122.820 -0.000 0.000 1.903 67 A HA -0.222 4.100 4.320 0.003 0.000 0.219 67 A C 1.225 178.803 177.584 -0.010 0.000 1.191 67 A CA 1.707 53.738 52.037 -0.009 0.000 0.638 67 A CB -0.649 18.346 19.000 -0.008 0.000 0.823 67 A HN 0.863 nan 8.150 nan 0.000 0.451 68 N N 0.523 119.221 118.700 -0.003 0.000 2.410 68 N HA 0.158 4.900 4.740 0.003 0.000 0.231 68 N C 0.310 175.820 175.510 -0.001 0.000 1.172 68 N CA 0.688 53.735 53.050 -0.005 0.000 0.849 68 N CB 0.184 38.669 38.487 -0.002 0.000 1.116 68 N HN 0.459 nan 8.380 nan 0.000 0.485 69 G N -0.074 108.728 108.800 0.004 0.000 2.441 69 G HA2 0.455 4.417 3.960 0.003 0.000 0.334 69 G HA3 0.455 4.417 3.960 0.003 0.000 0.334 69 G C -0.334 174.569 174.900 0.005 0.000 1.161 69 G CA -0.676 44.436 45.100 0.020 0.000 0.935 69 G HN 0.150 nan 8.290 nan 0.000 0.488 70 R N 1.491 122.003 120.500 0.021 0.000 2.235 70 R HA 0.233 4.575 4.340 0.003 0.000 0.338 70 R C 1.108 177.444 176.300 0.060 0.000 1.087 70 R CA -0.414 55.682 56.100 -0.007 0.000 0.948 70 R CB 1.019 31.314 30.300 -0.008 0.000 1.099 70 R HN 0.418 nan 8.270 nan 0.000 0.483 71 L N 3.081 124.306 121.223 0.003 0.000 2.083 71 L HA -0.023 4.319 4.340 0.003 0.000 0.209 71 L C 0.362 177.502 176.870 0.451 0.000 1.083 71 L CA 1.295 56.246 54.840 0.185 0.000 0.752 71 L CB -0.205 41.943 42.059 0.148 0.000 0.899 71 L HN 0.552 nan 8.230 nan 0.000 0.433 72 F N -3.625 116.448 119.950 0.205 0.000 2.829 72 F HA 0.501 5.031 4.527 0.006 0.000 0.319 72 F C -1.040 174.822 175.800 0.104 0.000 1.153 72 F CA -1.922 56.210 58.000 0.220 0.000 0.912 72 F CB 0.959 40.080 39.000 0.201 0.000 1.292 72 F HN -0.439 nan 8.300 nan 0.000 0.447 73 K N 1.843 122.433 120.400 0.317 0.000 2.367 73 K HA 0.356 4.677 4.320 0.003 0.000 0.263 73 K C -1.139 175.658 176.600 0.330 0.000 1.000 73 K CA -0.289 56.100 56.287 0.170 0.000 0.891 73 K CB 1.299 33.816 32.500 0.028 0.000 1.117 73 K HN 0.787 nan 8.250 nan 0.000 0.443 74 E N 3.685 124.090 120.200 0.341 0.000 2.200 74 E HA 0.324 4.675 4.350 0.003 0.000 0.283 74 E C -1.123 175.622 176.600 0.242 0.000 1.015 74 E CA -0.769 55.825 56.400 0.323 0.000 0.819 74 E CB 0.917 30.839 29.700 0.369 0.000 1.081 74 E HN 0.331 nan 8.360 nan 0.000 0.397 75 V N 4.282 124.336 119.914 0.233 0.000 2.555 75 V HA 0.397 4.519 4.120 0.003 0.000 0.302 75 V C -0.420 175.777 176.094 0.171 0.000 1.038 75 V CA -0.744 61.702 62.300 0.244 0.000 0.887 75 V CB 1.730 33.742 31.823 0.316 0.000 0.991 75 V HN 0.776 nan 8.190 nan 0.000 0.434 76 E N 3.559 123.818 120.200 0.098 0.000 2.256 76 E HA 0.698 5.049 4.350 0.003 0.000 0.268 76 E C -1.936 174.622 176.600 -0.069 0.000 0.877 76 E CA -0.559 55.761 56.400 -0.133 0.000 0.757 76 E CB 1.867 31.448 29.700 -0.198 0.000 1.183 76 E HN 0.579 nan 8.360 nan 0.000 0.418 77 F N 1.380 121.123 119.950 -0.345 0.000 2.591 77 F HA 0.749 5.279 4.527 0.005 0.000 0.309 77 F C -0.570 175.117 175.800 -0.189 0.000 1.098 77 F CA -1.339 56.416 58.000 -0.409 0.000 0.937 77 F CB 0.615 38.999 39.000 -1.026 0.000 1.250 77 F HN 0.394 nan 8.300 nan 0.000 0.447 78 A N 3.488 126.406 122.820 0.164 0.000 2.407 78 A HA 0.691 5.013 4.320 0.003 0.000 0.248 78 A C -0.685 177.130 177.584 0.385 0.000 1.082 78 A CA -0.488 51.699 52.037 0.250 0.000 0.785 78 A CB 0.361 19.564 19.000 0.339 0.000 1.020 78 A HN 0.847 nan 8.150 nan 0.000 0.489 79 L N 2.256 123.615 121.223 0.228 0.000 2.325 79 L HA 0.391 4.733 4.340 0.003 0.000 0.278 79 L C -2.272 174.577 176.870 -0.035 0.000 1.023 79 L CA -2.109 52.818 54.840 0.145 0.000 0.811 79 L CB 1.906 44.018 42.059 0.088 0.000 1.249 79 L HN 0.432 nan 8.230 nan 0.000 0.431 80 P HA -0.038 nan 4.420 nan 0.000 0.267 80 P C 0.851 178.100 177.300 -0.084 0.000 1.209 80 P CA -0.225 62.681 63.100 -0.324 0.000 0.763 80 P CB 0.695 32.086 31.700 -0.515 0.000 0.816 81 V N 1.684 121.606 119.914 0.013 0.000 2.759 81 V HA -0.198 3.924 4.120 0.003 0.000 0.256 81 V C 1.462 177.517 176.094 -0.064 0.000 1.080 81 V CA 1.478 63.776 62.300 -0.003 0.000 1.101 81 V CB -1.363 30.478 31.823 0.031 0.000 0.698 81 V HN 0.345 nan 8.190 nan 0.000 0.477 82 E N 0.727 120.836 120.200 -0.151 0.000 2.150 82 E HA 0.027 4.379 4.350 0.003 0.000 0.193 82 E C 0.669 177.118 176.600 -0.251 0.000 0.985 82 E CA 0.221 56.432 56.400 -0.316 0.000 0.814 82 E CB -0.283 28.978 29.700 -0.731 0.000 0.752 82 E HN 0.414 nan 8.360 nan 0.000 0.466 83 L N 1.821 122.943 121.223 -0.168 0.000 2.483 83 L HA 0.045 4.386 4.340 0.003 0.000 0.276 83 L C 0.877 177.742 176.870 -0.007 0.000 1.213 83 L CA 0.377 55.189 54.840 -0.046 0.000 0.843 83 L CB 0.419 42.445 42.059 -0.055 0.000 1.107 83 L HN 0.128 nan 8.230 nan 0.000 0.487 84 T N 0.065 114.634 114.554 0.025 0.000 2.788 84 T HA 0.205 4.556 4.350 0.003 0.000 0.287 84 T C 1.158 175.859 174.700 0.001 0.000 1.007 84 T CA -0.538 61.572 62.100 0.017 0.000 1.005 84 T CB 0.511 69.393 68.868 0.023 0.000 1.012 84 T HN 0.472 nan 8.240 nan 0.000 0.530 85 L N 0.659 121.880 121.223 -0.003 0.000 2.042 85 L HA -0.028 4.314 4.340 0.003 0.000 0.210 85 L C 1.972 178.821 176.870 -0.034 0.000 1.076 85 L CA 1.997 56.828 54.840 -0.015 0.000 0.749 85 L CB -1.230 40.823 42.059 -0.011 0.000 0.893 85 L HN 0.714 nan 8.230 nan 0.000 0.432 86 D N -0.700 119.683 120.400 -0.029 0.000 2.117 86 D HA -0.214 4.427 4.640 0.003 0.000 0.197 86 D C 2.211 178.491 176.300 -0.032 0.000 0.987 86 D CA 1.405 55.380 54.000 -0.042 0.000 0.829 86 D CB -0.131 40.655 40.800 -0.023 0.000 0.961 86 D HN 0.551 nan 8.370 nan 0.000 0.460 87 Q N 0.069 119.863 119.800 -0.010 0.000 2.167 87 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 87 Q C 2.219 178.223 176.000 0.006 0.000 0.970 87 Q CA 0.890 56.694 55.803 0.003 0.000 0.855 87 Q CB -0.007 28.740 28.738 0.015 0.000 0.911 87 Q HN 0.417 nan 8.270 nan 0.000 0.438 88 Q N 0.434 120.233 119.800 -0.001 0.000 2.079 88 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 88 Q C 1.875 177.889 176.000 0.023 0.000 0.974 88 Q CA 0.988 56.804 55.803 0.022 0.000 0.840 88 Q CB 0.081 28.825 28.738 0.010 0.000 0.898 88 Q HN 0.241 nan 8.270 nan 0.000 0.430 89 K N 0.538 120.902 120.400 -0.061 0.000 2.026 89 K HA -0.138 4.184 4.320 0.003 0.000 0.208 89 K C 2.143 178.712 176.600 -0.052 0.000 1.048 89 K CA 1.264 57.447 56.287 -0.172 0.000 0.929 89 K CB -0.219 32.048 32.500 -0.389 0.000 0.713 89 K HN 0.129 nan 8.250 nan 0.000 0.439 90 A N 1.498 124.309 122.820 -0.015 0.000 1.902 90 A HA -0.164 4.158 4.320 0.003 0.000 0.217 90 A C 2.131 179.776 177.584 0.102 0.000 1.181 90 A CA 1.243 53.303 52.037 0.039 0.000 0.623 90 A CB -0.577 18.441 19.000 0.030 0.000 0.818 90 A HN 0.253 nan 8.150 nan 0.000 0.443 91 L N -0.135 121.158 121.223 0.118 0.000 2.017 91 L HA -0.084 4.258 4.340 0.003 0.000 0.208 91 L C 2.650 179.710 176.870 0.316 0.000 1.073 91 L CA 2.379 57.337 54.840 0.197 0.000 0.745 91 L CB -0.912 41.243 42.059 0.160 0.000 0.894 91 L HN 0.340 nan 8.230 nan 0.000 0.432 92 A N -1.278 121.727 122.820 0.309 0.000 1.877 92 A HA -0.194 4.128 4.320 0.003 0.000 0.216 92 A C 2.358 180.109 177.584 0.279 0.000 1.186 92 A CA 2.091 54.352 52.037 0.372 0.000 0.620 92 A CB -1.062 18.112 19.000 0.289 0.000 0.822 92 A HN 0.564 nan 8.150 nan 0.000 0.443 93 S N -0.615 115.212 115.700 0.210 0.000 2.356 93 S HA -0.202 4.270 4.470 0.003 0.000 0.223 93 S C 1.961 176.636 174.600 0.125 0.000 1.032 93 S CA 1.394 59.694 58.200 0.167 0.000 1.005 93 S CB -0.372 62.925 63.200 0.161 0.000 0.867 93 S HN 0.726 nan 8.310 nan 0.000 0.449 94 E N 0.100 120.399 120.200 0.165 0.000 2.058 94 E HA -0.210 4.141 4.350 0.003 0.000 0.194 94 E C 1.850 178.536 176.600 0.144 0.000 0.997 94 E CA 1.194 57.703 56.400 0.182 0.000 0.801 94 E CB -0.194 29.654 29.700 0.246 0.000 0.746 94 E HN 0.493 nan 8.360 nan 0.000 0.450 95 F N 0.909 120.821 119.950 -0.063 0.000 2.234 95 F HA -0.001 4.527 4.527 0.002 0.000 0.299 95 F C 2.037 177.722 175.800 -0.192 0.000 1.087 95 F CA 1.195 59.025 58.000 -0.284 0.000 1.340 95 F CB -0.503 38.339 39.000 -0.263 0.000 1.031 95 F HN 0.076 nan 8.300 nan 0.000 0.500 96 A N -0.070 122.628 122.820 -0.202 0.000 1.902 96 A HA -0.204 4.118 4.320 0.003 0.000 0.217 96 A C 2.169 179.504 177.584 -0.415 0.000 1.181 96 A CA 1.580 53.353 52.037 -0.440 0.000 0.623 96 A CB -0.712 17.940 19.000 -0.580 0.000 0.818 96 A HN 0.414 nan 8.150 nan 0.000 0.443 97 Q N -0.890 118.789 119.800 -0.202 0.000 2.084 97 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 97 Q C 1.901 177.873 176.000 -0.046 0.000 0.978 97 Q CA 2.062 57.840 55.803 -0.042 0.000 0.844 97 Q CB -0.721 28.055 28.738 0.064 0.000 0.898 97 Q HN 0.937 nan 8.270 nan 0.000 0.426 98 H N 0.293 119.260 119.070 -0.173 0.000 2.387 98 H HA -0.058 4.500 4.556 0.003 0.000 0.299 98 H C 1.764 176.969 175.328 -0.205 0.000 1.099 98 H CA 1.545 57.495 56.048 -0.163 0.000 1.315 98 H CB -0.022 29.588 29.762 -0.254 0.000 1.380 98 H HN 0.124 nan 8.280 nan 0.000 0.513 99 L N -0.903 120.117 121.223 -0.338 0.000 2.375 99 L HA 0.059 4.401 4.340 0.003 0.000 0.215 99 L C 1.798 178.602 176.870 -0.109 0.000 1.108 99 L CA 1.246 55.940 54.840 -0.242 0.000 0.830 99 L CB 0.117 42.010 42.059 -0.276 0.000 0.959 99 L HN 0.477 nan 8.230 nan 0.000 0.457 100 T N -5.944 108.558 114.554 -0.087 0.000 3.004 100 T HA 0.141 4.493 4.350 0.003 0.000 0.266 100 T C 1.648 176.370 174.700 0.038 0.000 0.986 100 T CA 0.464 62.588 62.100 0.039 0.000 0.902 100 T CB 0.493 69.474 68.868 0.190 0.000 1.118 100 T HN 0.163 nan 8.240 nan 0.000 0.522 101 G N 1.428 110.251 108.800 0.037 0.000 2.422 101 G HA2 0.172 4.134 3.960 0.003 0.000 0.218 101 G HA3 0.172 4.134 3.960 0.003 0.000 0.218 101 G C 1.695 176.544 174.900 -0.084 0.000 1.140 101 G CA 0.707 45.821 45.100 0.023 0.000 0.775 101 G HN 0.674 nan 8.290 nan 0.000 0.545 102 A N 1.099 123.867 122.820 -0.086 0.000 1.845 102 A HA 0.006 4.328 4.320 0.003 0.000 0.215 102 A C 1.995 179.519 177.584 -0.101 0.000 1.195 102 A CA 1.631 53.620 52.037 -0.079 0.000 0.616 102 A CB -0.281 18.675 19.000 -0.073 0.000 0.832 102 A HN 0.411 nan 8.150 nan 0.000 0.443 103 E N -0.857 119.274 120.200 -0.115 0.000 2.444 103 E HA 0.154 4.506 4.350 0.003 0.000 0.191 103 E C -0.571 175.926 176.600 -0.172 0.000 1.041 103 E CA -0.414 55.916 56.400 -0.116 0.000 0.883 103 E CB 0.095 29.744 29.700 -0.084 0.000 1.024 103 E HN 0.401 nan 8.360 nan 0.000 0.470 104 R N 1.207 121.499 120.500 -0.346 0.000 3.092 104 R HA -0.183 4.158 4.340 0.003 0.000 0.245 104 R C -0.642 175.480 176.300 -0.296 0.000 0.881 104 R CA 0.253 55.928 56.100 -0.708 0.000 0.614 104 R CB -1.819 28.214 30.300 -0.446 0.000 1.128 104 R HN 0.258 nan 8.270 nan 0.000 0.483 105 L N 1.647 122.820 121.223 -0.084 0.000 2.319 105 L HA 0.281 4.623 4.340 0.003 0.000 0.280 105 L C -1.753 175.291 176.870 0.291 0.000 1.099 105 L CA -2.101 52.818 54.840 0.131 0.000 0.828 105 L CB 0.562 42.706 42.059 0.142 0.000 1.150 105 L HN -0.114 nan 8.230 nan 0.000 0.442 106 P HA 0.063 nan 4.420 nan 0.000 0.267 106 P C -1.409 175.935 177.300 0.073 0.000 1.200 106 P CA 0.305 63.303 63.100 -0.170 0.000 0.772 106 P CB 0.393 31.563 31.700 -0.883 0.000 0.855 107 Y N -1.459 118.829 120.300 -0.020 0.000 2.656 107 Y HA 0.782 5.333 4.550 0.002 0.000 0.334 107 Y C -1.445 174.558 175.900 0.172 0.000 1.179 107 Y CA -0.974 57.231 58.100 0.176 0.000 1.050 107 Y CB 0.691 39.225 38.460 0.124 0.000 1.308 107 Y HN 0.173 nan 8.280 nan 0.000 0.456 108 T N 3.486 118.270 114.554 0.384 0.000 2.971 108 T HA 0.646 4.998 4.350 0.003 0.000 0.304 108 T C -1.520 173.312 174.700 0.221 0.000 1.038 108 T CA -0.616 61.602 62.100 0.198 0.000 1.007 108 T CB 1.368 70.378 68.868 0.237 0.000 1.055 108 T HN 0.931 nan 8.240 nan 0.000 0.451 109 L N 0.750 122.080 121.223 0.178 0.000 2.371 109 L HA 1.119 5.461 4.340 0.003 0.000 0.262 109 L C -1.005 175.849 176.870 -0.028 0.000 1.006 109 L CA -1.138 53.764 54.840 0.103 0.000 0.818 109 L CB 1.674 43.849 42.059 0.194 0.000 1.354 109 L HN 0.736 nan 8.230 nan 0.000 0.415 110 A N 2.435 125.195 122.820 -0.100 0.000 2.486 110 A HA 0.852 5.174 4.320 0.003 0.000 0.300 110 A C -1.138 176.317 177.584 -0.215 0.000 1.048 110 A CA -0.433 51.509 52.037 -0.157 0.000 0.696 110 A CB 1.221 20.105 19.000 -0.194 0.000 1.278 110 A HN 0.764 nan 8.150 nan 0.000 0.405 111 I N 1.948 122.455 120.570 -0.104 0.000 2.377 111 I HA 0.353 4.525 4.170 0.003 0.000 0.293 111 I C -0.186 175.899 176.117 -0.053 0.000 0.987 111 I CA -0.222 61.002 61.300 -0.126 0.000 1.185 111 I CB 1.399 39.408 38.000 0.015 0.000 1.341 111 I HN 0.733 nan 8.210 nan 0.000 0.455 112 H N 3.834 122.686 119.070 -0.362 0.000 2.573 112 H HA 0.535 5.092 4.556 0.003 0.000 0.351 112 H C -0.291 174.835 175.328 -0.337 0.000 1.163 112 H CA -1.090 54.714 56.048 -0.407 0.000 1.205 112 H CB 2.032 31.425 29.762 -0.615 0.000 1.605 112 H HN 0.661 nan 8.280 nan 0.000 0.525 113 A N 2.480 125.266 122.820 -0.058 0.000 3.094 113 A HA 0.257 4.579 4.320 0.003 0.000 0.288 113 A C 0.941 178.558 177.584 0.054 0.000 1.519 113 A CA -0.311 51.720 52.037 -0.011 0.000 1.227 113 A CB -0.909 18.081 19.000 -0.015 0.000 1.175 113 A HN 0.841 nan 8.150 nan 0.000 0.568 114 G N 0.595 109.500 108.800 0.175 0.000 2.401 114 G HA2 0.434 4.396 3.960 0.003 0.000 0.288 114 G HA3 0.434 4.396 3.960 0.003 0.000 0.288 114 G C 1.251 176.225 174.900 0.124 0.000 0.917 114 G CA 0.564 45.822 45.100 0.264 0.000 1.610 114 G HN 1.826 nan 8.290 nan 0.000 0.439 115 G N 2.144 110.990 108.800 0.076 0.000 5.059 115 G HA2 0.007 3.969 3.960 0.003 0.000 0.336 115 G HA3 0.007 3.969 3.960 0.003 0.000 0.336 115 G C 1.237 176.160 174.900 0.038 0.000 1.364 115 G CA 1.331 46.459 45.100 0.047 0.000 1.020 115 G HN 2.160 nan 8.290 nan 0.000 0.807 116 G N -1.943 106.885 108.800 0.047 0.000 4.378 116 G HA2 0.250 4.212 3.960 0.003 0.000 0.214 116 G HA3 0.250 4.212 3.960 0.003 0.000 0.214 116 G C 0.614 175.539 174.900 0.042 0.000 0.740 116 G CA 1.115 46.237 45.100 0.037 0.000 0.826 116 G HN 0.586 nan 8.290 nan 0.000 0.549 117 E N 0.814 121.044 120.200 0.050 0.000 2.498 117 E HA 0.163 4.515 4.350 0.003 0.000 0.203 117 E C -0.081 176.563 176.600 0.073 0.000 1.013 117 E CA 0.004 56.434 56.400 0.051 0.000 0.927 117 E CB 0.526 30.251 29.700 0.040 0.000 1.012 117 E HN 0.362 nan 8.360 nan 0.000 0.482 118 N N 1.511 120.269 118.700 0.096 0.000 2.703 118 N HA 0.224 4.965 4.740 0.003 0.000 0.283 118 N C -2.833 172.811 175.510 0.224 0.000 1.851 118 N CA -1.107 52.024 53.050 0.135 0.000 0.826 118 N CB 1.549 40.098 38.487 0.103 0.000 1.239 118 N HN -0.074 nan 8.380 nan 0.000 0.495 119 P HA 0.056 nan 4.420 nan 0.000 0.268 119 P C -0.341 177.037 177.300 0.130 0.000 1.204 119 P CA 0.660 63.821 63.100 0.101 0.000 0.768 119 P CB 0.446 32.171 31.700 0.042 0.000 0.842 120 H N 0.810 119.844 119.070 -0.060 0.000 2.977 120 H HA 0.562 5.121 4.556 0.007 0.000 0.350 120 H C -1.413 173.681 175.328 -0.390 0.000 1.238 120 H CA -1.042 54.874 56.048 -0.219 0.000 1.124 120 H CB 0.845 30.471 29.762 -0.226 0.000 1.866 120 H HN 0.424 nan 8.280 nan 0.000 0.550 121 C N 2.545 121.420 119.300 -0.709 0.000 2.408 121 C HA 0.431 4.893 4.460 0.003 0.000 0.321 121 C C -0.677 173.761 174.990 -0.920 0.000 1.245 121 C CA -0.235 58.248 59.018 -0.892 0.000 1.523 121 C CB -0.140 26.878 27.740 -1.204 0.000 2.178 121 C HN 0.861 nan 8.230 nan 0.000 0.488 122 H N 5.631 124.394 119.070 -0.512 0.000 2.459 122 H HA 0.495 5.052 4.556 0.002 0.000 0.332 122 H C -0.705 174.509 175.328 -0.190 0.000 1.094 122 H CA -0.242 55.617 56.048 -0.315 0.000 1.224 122 H CB 1.877 31.444 29.762 -0.325 0.000 1.449 122 H HN 0.595 nan 8.280 nan 0.000 0.484 123 L N 5.938 127.193 121.223 0.052 0.000 2.441 123 L HA 0.334 4.676 4.340 0.003 0.000 0.270 123 L C -0.783 176.164 176.870 0.128 0.000 0.973 123 L CA -0.726 54.187 54.840 0.122 0.000 0.842 123 L CB 1.429 43.625 42.059 0.228 0.000 1.239 123 L HN 0.670 nan 8.230 nan 0.000 0.406 124 M N 5.307 124.947 119.600 0.067 0.000 2.205 124 M HA 0.584 5.066 4.480 0.003 0.000 0.344 124 M C -1.193 175.271 176.300 0.273 0.000 1.085 124 M CA -0.532 54.789 55.300 0.034 0.000 1.001 124 M CB 1.903 34.175 32.600 -0.546 0.000 1.626 124 M HN 0.387 nan 8.290 nan 0.000 0.442 125 I N 2.031 122.820 120.570 0.366 0.000 2.406 125 I HA 0.310 4.482 4.170 0.003 0.000 0.290 125 I C 0.013 176.435 176.117 0.508 0.000 0.999 125 I CA -0.653 60.896 61.300 0.416 0.000 1.124 125 I CB 2.115 40.270 38.000 0.258 0.000 1.289 125 I HN 0.849 nan 8.210 nan 0.000 0.441 126 S N 4.642 120.681 115.700 0.566 0.000 2.489 126 S HA 0.206 4.678 4.470 0.003 0.000 0.277 126 S C 0.353 175.174 174.600 0.368 0.000 1.230 126 S CA -0.478 58.074 58.200 0.586 0.000 1.053 126 S CB 0.435 64.008 63.200 0.621 0.000 0.955 126 S HN 0.614 nan 8.310 nan 0.000 0.488 127 E N 3.760 124.143 120.200 0.304 0.000 2.594 127 E HA 0.150 4.501 4.350 0.003 0.000 0.300 127 E C -0.250 176.438 176.600 0.147 0.000 1.568 127 E CA -0.075 56.423 56.400 0.163 0.000 1.811 127 E CB 0.180 29.930 29.700 0.083 0.000 1.458 127 E HN 0.288 nan 8.360 nan 0.000 0.470 128 R N 1.014 121.636 120.500 0.203 0.000 2.561 128 R HA 0.412 4.754 4.340 0.003 0.000 0.297 128 R C -0.360 176.002 176.300 0.103 0.000 0.969 128 R CA -0.770 55.412 56.100 0.137 0.000 0.879 128 R CB 1.571 32.060 30.300 0.314 0.000 1.178 128 R HN 0.184 nan 8.270 nan 0.000 0.445 129 I N 2.618 123.159 120.570 -0.048 0.000 2.379 129 I HA 0.045 4.217 4.170 0.003 0.000 0.290 129 I C 0.742 176.856 176.117 -0.006 0.000 1.063 129 I CA -0.336 60.930 61.300 -0.056 0.000 1.351 129 I CB 0.399 38.309 38.000 -0.150 0.000 1.410 129 I HN 0.230 nan 8.210 nan 0.000 0.505 130 N N 6.270 125.030 118.700 0.101 0.000 2.415 130 N HA 0.004 4.746 4.740 0.003 0.000 0.250 130 N C 0.221 175.781 175.510 0.084 0.000 1.127 130 N CA -0.332 52.852 53.050 0.223 0.000 0.945 130 N CB 0.633 39.243 38.487 0.205 0.000 1.196 130 N HN 0.483 nan 8.380 nan 0.000 0.499 131 D N 2.005 122.443 120.400 0.064 0.000 2.328 131 D HA 0.154 4.796 4.640 0.003 0.000 0.226 131 D C 1.201 177.537 176.300 0.060 0.000 1.066 131 D CA 0.220 54.239 54.000 0.031 0.000 0.861 131 D CB -0.337 40.469 40.800 0.011 0.000 0.912 131 D HN 0.581 nan 8.370 nan 0.000 0.521 132 G N 0.279 109.141 108.800 0.102 0.000 2.184 132 G HA2 -0.294 3.668 3.960 0.003 0.000 0.264 132 G HA3 -0.294 3.668 3.960 0.003 0.000 0.264 132 G C 0.114 175.074 174.900 0.100 0.000 0.975 132 G CA 0.144 45.297 45.100 0.088 0.000 0.642 132 G HN 0.455 nan 8.290 nan 0.000 0.536 133 I N 1.861 122.505 120.570 0.124 0.000 2.312 133 I HA 0.220 4.392 4.170 0.003 0.000 0.291 133 I C 0.690 176.917 176.117 0.183 0.000 1.031 133 I CA -0.548 60.820 61.300 0.113 0.000 1.293 133 I CB 0.819 38.863 38.000 0.074 0.000 1.403 133 I HN 0.125 nan 8.210 nan 0.000 0.484 134 E N 7.565 127.855 120.200 0.149 0.000 2.414 134 E HA 0.231 4.582 4.350 0.003 0.000 0.263 134 E C -0.548 176.173 176.600 0.201 0.000 1.000 134 E CA 0.147 56.657 56.400 0.183 0.000 0.914 134 E CB 0.726 30.496 29.700 0.117 0.000 0.948 134 E HN 0.483 nan 8.360 nan 0.000 0.444 135 R N 3.186 123.869 120.500 0.305 0.000 2.626 135 R HA 0.331 4.673 4.340 0.003 0.000 0.274 135 R C -2.670 173.744 176.300 0.190 0.000 1.031 135 R CA -1.989 54.252 56.100 0.235 0.000 0.898 135 R CB 1.674 32.143 30.300 0.282 0.000 1.222 135 R HN 0.327 nan 8.270 nan 0.000 0.455 136 P HA 0.030 nan 4.420 nan 0.000 0.271 136 P C 0.146 177.140 177.300 -0.510 0.000 1.233 136 P CA 0.093 63.091 63.100 -0.171 0.000 0.789 136 P CB 0.716 32.330 31.700 -0.143 0.000 0.951 137 A N 2.056 124.326 122.820 -0.917 0.000 1.883 137 A HA -0.184 4.138 4.320 0.003 0.000 0.217 137 A C 2.068 179.214 177.584 -0.729 0.000 1.186 137 A CA 2.219 53.522 52.037 -1.223 0.000 0.624 137 A CB -1.796 16.733 19.000 -0.784 0.000 0.822 137 A HN 0.552 nan 8.150 nan 0.000 0.444 138 A N -1.455 120.853 122.820 -0.853 0.000 2.178 138 A HA -0.121 4.201 4.320 0.003 0.000 0.218 138 A C 2.011 179.205 177.584 -0.650 0.000 1.157 138 A CA 1.638 52.861 52.037 -1.357 0.000 0.689 138 A CB -0.338 18.207 19.000 -0.758 0.000 0.787 138 A HN 0.693 nan 8.150 nan 0.000 0.465 139 Q N -2.027 117.559 119.800 -0.356 0.000 2.350 139 Q HA -0.015 4.327 4.340 0.003 0.000 0.225 139 Q C 1.695 177.643 176.000 -0.087 0.000 0.878 139 Q CA -0.209 55.493 55.803 -0.169 0.000 0.935 139 Q CB -0.155 28.512 28.738 -0.117 0.000 1.099 139 Q HN 0.843 nan 8.270 nan 0.000 0.527 140 W N 0.585 121.715 121.300 -0.283 0.000 2.338 140 W HA -0.204 4.459 4.660 0.005 0.000 0.304 140 W C 0.178 176.479 176.519 -0.364 0.000 1.212 140 W CA 1.146 58.298 57.345 -0.321 0.000 1.264 140 W CB -0.124 29.073 29.460 -0.438 0.000 1.142 140 W HN 0.185 nan 8.180 nan 0.000 0.512 141 F N 0.966 120.962 119.950 0.078 0.000 2.765 141 F HA 0.176 4.705 4.527 0.002 0.000 0.302 141 F C 1.289 177.086 175.800 -0.004 0.000 1.111 141 F CA 0.279 58.310 58.000 0.052 0.000 1.359 141 F CB -0.539 38.560 39.000 0.165 0.000 1.097 141 F HN -0.429 nan 8.300 nan 0.000 0.577 142 K N 0.625 121.069 120.400 0.074 0.000 2.156 142 K HA 0.222 4.544 4.320 0.003 0.000 0.242 142 K C 0.528 177.138 176.600 0.016 0.000 1.033 142 K CA -0.541 55.769 56.287 0.039 0.000 0.878 142 K CB 0.414 32.906 32.500 -0.013 0.000 1.057 142 K HN 0.045 nan 8.250 nan 0.000 0.505 143 R N 0.624 121.136 120.500 0.020 0.000 2.679 143 R HA -0.027 4.315 4.340 0.003 0.000 0.268 143 R C -0.242 176.079 176.300 0.035 0.000 1.044 143 R CA -0.112 56.007 56.100 0.031 0.000 1.105 143 R CB 0.068 30.381 30.300 0.021 0.000 0.989 143 R HN 0.438 nan 8.270 nan 0.000 0.447 144 Y N 1.889 122.137 120.300 -0.086 0.000 2.346 144 Y HA 0.015 4.567 4.550 0.003 0.000 0.330 144 Y C 0.042 175.896 175.900 -0.077 0.000 1.178 144 Y CA -0.328 57.709 58.100 -0.105 0.000 1.331 144 Y CB 0.699 39.096 38.460 -0.106 0.000 1.253 144 Y HN 0.449 nan 8.280 nan 0.000 0.529 145 N N 3.973 122.247 118.700 -0.710 0.000 2.706 145 N HA 0.158 4.900 4.740 0.003 0.000 0.240 145 N C 0.790 175.816 175.510 -0.806 0.000 1.039 145 N CA 0.476 53.195 53.050 -0.551 0.000 0.888 145 N CB 1.039 39.329 38.487 -0.327 0.000 1.128 145 N HN 1.084 nan 8.380 nan 0.000 0.512 146 G N 2.646 111.063 108.800 -0.640 0.000 2.469 146 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 146 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 146 G C 1.563 176.328 174.900 -0.226 0.000 1.136 146 G CA 0.785 45.660 45.100 -0.374 0.000 0.759 146 G HN 0.428 nan 8.290 nan 0.000 0.562 147 K N 0.114 120.401 120.400 -0.187 0.000 2.025 147 K HA -0.015 4.307 4.320 0.003 0.000 0.207 147 K C 0.609 177.132 176.600 -0.128 0.000 1.049 147 K CA 0.969 57.184 56.287 -0.121 0.000 0.933 147 K CB -0.425 32.018 32.500 -0.095 0.000 0.714 147 K HN 0.229 nan 8.250 nan 0.000 0.438 148 T N 2.233 116.684 114.554 -0.172 0.000 3.226 148 T HA 0.228 4.580 4.350 0.003 0.000 0.378 148 T C -2.291 172.291 174.700 -0.197 0.000 1.380 148 T CA -1.296 60.718 62.100 -0.143 0.000 1.396 148 T CB 1.841 70.646 68.868 -0.104 0.000 1.044 148 T HN -0.162 nan 8.240 nan 0.000 0.586 149 P HA -0.248 nan 4.420 nan 0.000 0.218 149 P C 1.778 179.005 177.300 -0.122 0.000 1.154 149 P CA 1.164 64.131 63.100 -0.222 0.000 0.872 149 P CB 0.212 31.880 31.700 -0.053 0.000 0.790 150 E N -0.366 119.790 120.200 -0.073 0.000 2.409 150 E HA -0.184 4.168 4.350 0.003 0.000 0.198 150 E C 1.002 177.568 176.600 -0.056 0.000 1.024 150 E CA 1.167 57.542 56.400 -0.043 0.000 0.861 150 E CB -0.555 29.132 29.700 -0.022 0.000 0.788 150 E HN 0.212 nan 8.360 nan 0.000 0.521 151 K N 0.763 121.110 120.400 -0.088 0.000 2.374 151 K HA 0.248 4.569 4.320 0.003 0.000 0.196 151 K C 0.822 177.364 176.600 -0.096 0.000 1.023 151 K CA 0.595 56.832 56.287 -0.082 0.000 1.103 151 K CB 1.176 33.626 32.500 -0.083 0.000 0.848 151 K HN 0.221 nan 8.250 nan 0.000 0.528 152 G N -0.503 108.223 108.800 -0.122 0.000 3.262 152 G HA2 0.554 4.516 3.960 0.003 0.000 0.229 152 G HA3 0.554 4.516 3.960 0.003 0.000 0.229 152 G C -0.417 174.417 174.900 -0.111 0.000 1.280 152 G CA -0.426 44.603 45.100 -0.118 0.000 0.951 152 G HN 0.094 nan 8.290 nan 0.000 0.589 153 G N -1.134 107.605 108.800 -0.101 0.000 2.547 153 G HA2 0.634 4.596 3.960 0.003 0.000 0.291 153 G HA3 0.634 4.596 3.960 0.003 0.000 0.291 153 G C 0.293 175.040 174.900 -0.255 0.000 1.211 153 G CA 0.400 45.380 45.100 -0.200 0.000 0.950 153 G HN 1.137 nan 8.290 nan 0.000 0.504 154 A N -0.522 121.873 122.820 -0.709 0.000 2.445 154 A HA 0.412 4.734 4.320 0.003 0.000 0.242 154 A C 0.632 177.957 177.584 -0.433 0.000 1.075 154 A CA -0.116 51.448 52.037 -0.789 0.000 0.777 154 A CB 0.252 18.280 19.000 -1.621 0.000 1.013 154 A HN 0.727 nan 8.150 nan 0.000 0.493 155 Q N 1.081 120.569 119.800 -0.520 0.000 2.352 155 Q HA 0.212 4.553 4.340 0.003 0.000 0.260 155 Q C -0.431 175.343 176.000 -0.377 0.000 0.976 155 Q CA 0.131 55.495 55.803 -0.733 0.000 0.881 155 Q CB 0.456 28.359 28.738 -1.393 0.000 1.235 155 Q HN 0.640 nan 8.270 nan 0.000 0.419 156 K N 1.641 121.893 120.400 -0.246 0.000 2.118 156 K HA 0.243 4.565 4.320 0.003 0.000 0.264 156 K C -0.346 176.177 176.600 -0.128 0.000 1.000 156 K CA -0.299 55.915 56.287 -0.121 0.000 0.929 156 K CB 1.482 33.950 32.500 -0.053 0.000 1.021 156 K HN 0.532 nan 8.250 nan 0.000 0.463 157 T N 0.614 115.120 114.554 -0.080 0.000 2.888 157 T HA 0.172 4.524 4.350 0.003 0.000 0.284 157 T C 0.175 174.830 174.700 -0.075 0.000 1.017 157 T CA -0.665 61.385 62.100 -0.083 0.000 1.022 157 T CB 0.919 69.745 68.868 -0.070 0.000 1.013 157 T HN 0.462 nan 8.240 nan 0.000 0.465 158 E N 2.459 122.614 120.200 -0.075 0.000 2.498 158 E HA 0.227 4.579 4.350 0.003 0.000 0.203 158 E C 1.874 178.418 176.600 -0.093 0.000 1.013 158 E CA 0.171 56.526 56.400 -0.075 0.000 0.927 158 E CB 0.104 29.774 29.700 -0.051 0.000 1.012 158 E HN 0.721 nan 8.360 nan 0.000 0.482 159 A N 0.869 123.634 122.820 -0.091 0.000 2.024 159 A HA -0.147 4.175 4.320 0.003 0.000 0.220 159 A C 1.738 179.190 177.584 -0.220 0.000 1.164 159 A CA 1.076 53.064 52.037 -0.081 0.000 0.643 159 A CB -0.187 18.789 19.000 -0.039 0.000 0.806 159 A HN 0.123 nan 8.150 nan 0.000 0.451 160 L N -1.156 119.824 121.223 -0.406 0.000 2.607 160 L HA 0.170 4.511 4.340 0.003 0.000 0.228 160 L C 1.812 178.284 176.870 -0.665 0.000 1.123 160 L CA 1.015 55.293 54.840 -0.936 0.000 0.890 160 L CB -0.142 41.406 42.059 -0.850 0.000 1.103 160 L HN 0.289 nan 8.230 nan 0.000 0.468 161 K N -0.544 119.677 120.400 -0.299 0.000 2.284 161 K HA 0.147 4.469 4.320 0.003 0.000 0.198 161 K C -1.236 175.345 176.600 -0.032 0.000 1.048 161 K CA -0.387 55.811 56.287 -0.147 0.000 0.987 161 K CB -0.601 31.843 32.500 -0.092 0.000 0.800 161 K HN 0.210 nan 8.250 nan 0.000 0.486 162 P HA -0.109 nan 4.420 nan 0.000 0.266 162 P C 0.519 177.909 177.300 0.150 0.000 1.186 162 P CA 0.699 63.854 63.100 0.093 0.000 0.767 162 P CB 0.637 32.414 31.700 0.128 0.000 0.820 163 K N 1.633 122.103 120.400 0.118 0.000 2.097 163 K HA -0.055 4.267 4.320 0.003 0.000 0.205 163 K C 1.998 178.687 176.600 0.148 0.000 1.050 163 K CA 1.883 58.242 56.287 0.121 0.000 0.938 163 K CB -1.414 31.134 32.500 0.081 0.000 0.718 163 K HN 0.574 nan 8.250 nan 0.000 0.442 164 A N -0.863 122.041 122.820 0.141 0.000 2.168 164 A HA 0.076 4.398 4.320 0.003 0.000 0.215 164 A C 2.009 179.685 177.584 0.153 0.000 1.152 164 A CA 1.129 53.239 52.037 0.122 0.000 0.716 164 A CB -0.731 18.326 19.000 0.094 0.000 0.794 164 A HN 0.793 nan 8.150 nan 0.000 0.465 165 W N 0.383 121.708 121.300 0.042 0.000 2.338 165 W HA -0.237 4.424 4.660 0.002 0.000 0.304 165 W C 1.657 178.213 176.519 0.061 0.000 1.212 165 W CA 1.966 59.340 57.345 0.047 0.000 1.264 165 W CB -0.265 29.216 29.460 0.035 0.000 1.142 165 W HN 0.327 nan 8.180 nan 0.000 0.512 166 L N 1.300 122.618 121.223 0.158 0.000 1.989 166 L HA -0.224 4.118 4.340 0.003 0.000 0.211 166 L C 2.283 179.074 176.870 -0.132 0.000 1.071 166 L CA 2.324 57.151 54.840 -0.021 0.000 0.749 166 L CB -1.265 40.881 42.059 0.145 0.000 0.890 166 L HN -0.049 nan 8.230 nan 0.000 0.431 167 E N -0.541 119.636 120.200 -0.037 0.000 2.106 167 E HA -0.225 4.127 4.350 0.003 0.000 0.192 167 E C 2.215 178.778 176.600 -0.061 0.000 0.984 167 E CA 1.119 57.503 56.400 -0.026 0.000 0.806 167 E CB -0.226 29.483 29.700 0.015 0.000 0.750 167 E HN 0.674 nan 8.360 nan 0.000 0.458 168 Q N 0.004 119.749 119.800 -0.091 0.000 2.124 168 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 168 Q C 2.007 177.923 176.000 -0.141 0.000 0.977 168 Q CA 1.730 57.481 55.803 -0.086 0.000 0.850 168 Q CB 0.007 28.705 28.738 -0.067 0.000 0.901 168 Q HN 0.201 nan 8.270 nan 0.000 0.429 169 T N 0.047 114.388 114.554 -0.355 0.000 2.857 169 T HA -0.070 4.282 4.350 0.003 0.000 0.266 169 T C 1.613 176.289 174.700 -0.040 0.000 1.048 169 T CA 0.841 62.743 62.100 -0.331 0.000 1.139 169 T CB -0.056 68.265 68.868 -0.912 0.000 0.874 169 T HN 0.229 nan 8.240 nan 0.000 0.455 170 R N 0.875 121.333 120.500 -0.070 0.000 2.081 170 R HA -0.056 4.286 4.340 0.003 0.000 0.235 170 R C 2.563 178.895 176.300 0.053 0.000 1.131 170 R CA 1.358 57.479 56.100 0.035 0.000 0.960 170 R CB -0.169 30.151 30.300 0.033 0.000 0.856 170 R HN 0.503 nan 8.270 nan 0.000 0.436 171 E N 0.452 120.663 120.200 0.019 0.000 2.106 171 E HA -0.159 4.193 4.350 0.003 0.000 0.192 171 E C 1.849 178.462 176.600 0.022 0.000 0.984 171 E CA 1.001 57.408 56.400 0.012 0.000 0.806 171 E CB 0.038 29.742 29.700 0.008 0.000 0.750 171 E HN 0.365 nan 8.360 nan 0.000 0.458 172 A N 1.710 124.576 122.820 0.078 0.000 1.873 172 A HA -0.182 4.140 4.320 0.003 0.000 0.215 172 A C 2.039 179.724 177.584 0.168 0.000 1.186 172 A CA 1.137 53.262 52.037 0.147 0.000 0.616 172 A CB -1.313 17.831 19.000 0.240 0.000 0.823 172 A HN 0.729 nan 8.150 nan 0.000 0.442 173 W N 0.809 121.963 121.300 -0.244 0.000 2.338 173 W HA -0.207 4.453 4.660 0.001 0.000 0.304 173 W C 2.240 178.551 176.519 -0.346 0.000 1.212 173 W CA 1.686 58.545 57.345 -0.809 0.000 1.264 173 W CB -0.146 28.746 29.460 -0.948 0.000 1.142 173 W HN 0.428 nan 8.180 nan 0.000 0.512 174 A N 0.756 123.395 122.820 -0.303 0.000 1.865 174 A HA -0.346 3.976 4.320 0.003 0.000 0.217 174 A C 1.610 179.016 177.584 -0.296 0.000 1.191 174 A CA 2.509 54.355 52.037 -0.317 0.000 0.623 174 A CB -1.496 17.429 19.000 -0.124 0.000 0.826 174 A HN 0.433 nan 8.150 nan 0.000 0.444 175 D N -1.571 118.714 120.400 -0.192 0.000 2.149 175 D HA -0.201 4.441 4.640 0.003 0.000 0.198 175 D C 1.793 177.917 176.300 -0.292 0.000 0.990 175 D CA 1.647 55.529 54.000 -0.197 0.000 0.839 175 D CB -0.252 40.456 40.800 -0.153 0.000 0.948 175 D HN 0.653 nan 8.370 nan 0.000 0.460 176 H N -0.614 118.251 119.070 -0.342 0.000 2.307 176 H HA 0.077 4.635 4.556 0.003 0.000 0.303 176 H C 2.096 177.136 175.328 -0.481 0.000 1.073 176 H CA 1.299 57.143 56.048 -0.340 0.000 1.338 176 H CB -0.286 29.314 29.762 -0.270 0.000 1.389 176 H HN 0.253 nan 8.280 nan 0.000 0.503 177 A N 1.460 123.835 122.820 -0.742 0.000 1.883 177 A HA -0.227 4.095 4.320 0.003 0.000 0.217 177 A C 2.215 179.565 177.584 -0.389 0.000 1.186 177 A CA 1.937 53.507 52.037 -0.778 0.000 0.624 177 A CB -0.885 17.410 19.000 -1.175 0.000 0.822 177 A HN 0.532 nan 8.150 nan 0.000 0.444 178 N N -0.986 117.540 118.700 -0.291 0.000 2.043 178 N HA -0.221 4.521 4.740 0.003 0.000 0.193 178 N C 2.116 177.544 175.510 -0.137 0.000 1.037 178 N CA 1.354 54.311 53.050 -0.155 0.000 0.851 178 N CB -0.247 38.162 38.487 -0.129 0.000 1.027 178 N HN 0.481 nan 8.380 nan 0.000 0.422 179 R N 1.213 121.613 120.500 -0.167 0.000 2.096 179 R HA -0.158 4.184 4.340 0.003 0.000 0.240 179 R C 2.121 178.359 176.300 -0.103 0.000 1.139 179 R CA 1.670 57.688 56.100 -0.136 0.000 0.952 179 R CB -0.358 29.835 30.300 -0.179 0.000 0.854 179 R HN 0.230 nan 8.270 nan 0.000 0.436 180 A N 1.075 123.823 122.820 -0.119 0.000 1.933 180 A HA -0.127 4.195 4.320 0.003 0.000 0.218 180 A C 2.298 179.857 177.584 -0.043 0.000 1.175 180 A CA 1.153 53.144 52.037 -0.076 0.000 0.628 180 A CB -0.442 18.502 19.000 -0.092 0.000 0.814 180 A HN 0.357 nan 8.150 nan 0.000 0.444 181 L N -0.330 120.860 121.223 -0.055 0.000 2.005 181 L HA -0.235 4.107 4.340 0.003 0.000 0.207 181 L C 2.829 179.728 176.870 0.048 0.000 1.072 181 L CA 1.949 56.804 54.840 0.024 0.000 0.744 181 L CB -0.636 41.427 42.059 0.006 0.000 0.895 181 L HN 0.740 nan 8.230 nan 0.000 0.433 182 E N 1.181 121.380 120.200 -0.002 0.000 2.077 182 E HA -0.283 4.069 4.350 0.003 0.000 0.193 182 E C 2.020 178.603 176.600 -0.029 0.000 0.989 182 E CA 1.310 57.702 56.400 -0.014 0.000 0.800 182 E CB -0.413 29.270 29.700 -0.028 0.000 0.746 182 E HN 0.529 nan 8.360 nan 0.000 0.452 183 R N 0.775 121.256 120.500 -0.031 0.000 2.339 183 R HA 0.176 4.518 4.340 0.003 0.000 0.199 183 R C 1.567 177.846 176.300 -0.036 0.000 1.018 183 R CA 0.854 56.934 56.100 -0.034 0.000 1.036 183 R CB 0.049 30.331 30.300 -0.031 0.000 0.899 183 R HN 0.208 nan 8.270 nan 0.000 0.473 184 A N 0.104 122.907 122.820 -0.028 0.000 2.348 184 A HA 0.474 4.796 4.320 0.003 0.000 0.224 184 A C 1.533 178.995 177.584 -0.203 0.000 1.227 184 A CA 0.198 52.212 52.037 -0.038 0.000 0.885 184 A CB 0.162 19.223 19.000 0.101 0.000 0.933 184 A HN 0.548 nan 8.150 nan 0.000 0.506 185 G N -0.936 107.755 108.800 -0.182 0.000 2.345 185 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 185 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 185 G C 0.470 175.223 174.900 -0.245 0.000 1.058 185 G CA 0.185 45.136 45.100 -0.248 0.000 0.632 185 G HN 0.617 nan 8.290 nan 0.000 0.508 186 H N 0.000 119.060 119.070 -0.016 0.000 2.539 186 H HA 0.000 4.557 4.556 0.002 0.000 0.296 186 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 186 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 186 H HN 0.000 nan 8.280 nan 0.000 0.496