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 1wna_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRVGXRAAPR VSLEALKAAL GGLKLSEAKV YLITDWQDKR DQARYALLLH DATA SEQUENCE TGKKDLLVPD AFGPAFPGGE EALSELVGLL LAQGARRFYE AVVSPGEXTA DATA SEQUENCE LLDLPPEELL KRVXAIANPT DPGIYL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.110 176.094 0.027 0.000 1.182 2 V CA 0.000 62.312 62.300 0.021 0.000 1.235 2 V CB 0.000 31.834 31.823 0.019 0.000 1.184 3 R N 1.786 122.301 120.500 0.024 0.000 2.502 3 R HA 0.871 5.210 4.340 -0.000 0.000 0.300 3 R C -1.277 175.038 176.300 0.025 0.000 0.984 3 R CA -0.368 55.748 56.100 0.028 0.000 0.882 3 R CB 1.977 32.289 30.300 0.021 0.000 1.180 3 R HN 0.950 nan 8.270 nan 0.000 0.444 4 V N 0.990 120.925 119.914 0.035 0.000 3.102 4 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 4 V C 0.208 176.320 176.094 0.030 0.000 1.135 4 V CA 0.111 62.429 62.300 0.030 0.000 1.022 4 V CB 1.298 33.144 31.823 0.039 0.000 1.056 4 V HN 1.089 nan 8.190 nan 0.000 0.436 8 A N 1.270 123.644 122.820 -0.744 0.000 2.816 8 A HA -0.179 4.141 4.320 -0.000 0.000 0.270 8 A C -0.024 177.094 177.584 -0.775 0.000 1.413 8 A CA 1.561 52.852 52.037 -1.244 0.000 0.866 8 A CB -1.762 16.900 19.000 -0.563 0.000 1.032 8 A HN 1.330 nan 8.150 nan 0.000 0.642 9 A N -1.273 121.187 122.820 -0.600 0.000 2.978 9 A HA 0.690 5.009 4.320 -0.000 0.000 0.341 9 A C -1.030 176.335 177.584 -0.364 0.000 1.105 9 A CA -0.806 51.014 52.037 -0.362 0.000 0.819 9 A CB 0.516 19.373 19.000 -0.238 0.000 1.080 9 A HN 0.177 nan 8.150 nan 0.000 0.476 10 P HA -0.196 nan 4.420 nan 0.000 0.213 10 P C 1.604 178.898 177.300 -0.010 0.000 1.170 10 P CA 1.381 64.366 63.100 -0.191 0.000 0.902 10 P CB 0.152 31.863 31.700 0.019 0.000 0.789 11 R N -0.603 119.902 120.500 0.009 0.000 2.073 11 R HA -0.067 4.272 4.340 -0.000 0.000 0.234 11 R C 2.244 178.562 176.300 0.031 0.000 1.134 11 R CA 1.275 57.401 56.100 0.045 0.000 0.952 11 R CB -1.382 28.936 30.300 0.029 0.000 0.850 11 R HN 0.069 nan 8.270 nan 0.000 0.433 12 V N 0.565 120.470 119.914 -0.016 0.000 2.343 12 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 12 V C 2.123 178.217 176.094 0.000 0.000 1.051 12 V CA 1.980 64.270 62.300 -0.016 0.000 1.036 12 V CB -0.305 31.492 31.823 -0.045 0.000 0.654 12 V HN 0.310 nan 8.190 nan 0.000 0.451 13 S N -0.061 115.621 115.700 -0.030 0.000 2.383 13 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 13 S C 1.848 176.571 174.600 0.205 0.000 1.026 13 S CA 1.417 59.629 58.200 0.020 0.000 0.981 13 S CB -0.330 62.754 63.200 -0.192 0.000 0.818 13 S HN 0.456 nan 8.310 nan 0.000 0.472 14 L N 2.157 123.545 121.223 0.274 0.000 2.046 14 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 14 L C 2.227 179.174 176.870 0.130 0.000 1.077 14 L CA 1.897 56.897 54.840 0.266 0.000 0.747 14 L CB -0.658 41.547 42.059 0.243 0.000 0.896 14 L HN 0.317 nan 8.230 nan 0.000 0.432 15 E N -0.631 119.624 120.200 0.092 0.000 2.110 15 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 15 E C 2.077 178.707 176.600 0.051 0.000 0.988 15 E CA 1.096 57.530 56.400 0.056 0.000 0.804 15 E CB -0.169 29.554 29.700 0.039 0.000 0.745 15 E HN 0.606 nan 8.360 nan 0.000 0.458 16 A N 0.938 123.791 122.820 0.056 0.000 1.930 16 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 16 A C 2.117 179.735 177.584 0.056 0.000 1.175 16 A CA 1.222 53.287 52.037 0.046 0.000 0.627 16 A CB -0.591 18.433 19.000 0.040 0.000 0.815 16 A HN 0.399 nan 8.150 nan 0.000 0.443 17 L N -0.092 121.181 121.223 0.083 0.000 2.027 17 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 17 L C 2.152 179.048 176.870 0.043 0.000 1.074 17 L CA 2.261 57.144 54.840 0.072 0.000 0.745 17 L CB -0.565 41.550 42.059 0.093 0.000 0.898 17 L HN 0.322 nan 8.230 nan 0.000 0.433 18 K N -0.332 120.093 120.400 0.041 0.000 2.063 18 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 18 K C 2.082 178.695 176.600 0.021 0.000 1.048 18 K CA 1.445 57.747 56.287 0.026 0.000 0.928 18 K CB -0.439 32.077 32.500 0.026 0.000 0.713 18 K HN 0.518 nan 8.250 nan 0.000 0.442 19 A N 1.356 124.191 122.820 0.024 0.000 1.898 19 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 19 A C 2.339 179.932 177.584 0.016 0.000 1.181 19 A CA 1.779 53.827 52.037 0.018 0.000 0.620 19 A CB -0.568 18.443 19.000 0.018 0.000 0.819 19 A HN 0.337 nan 8.150 nan 0.000 0.442 20 A N -0.858 121.974 122.820 0.020 0.000 1.929 20 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 20 A C 2.089 179.680 177.584 0.011 0.000 1.176 20 A CA 1.527 53.574 52.037 0.016 0.000 0.628 20 A CB -0.466 18.548 19.000 0.022 0.000 0.816 20 A HN 0.577 nan 8.150 nan 0.000 0.444 21 L N -0.912 120.318 121.223 0.012 0.000 2.072 21 L HA 0.227 4.566 4.340 -0.000 0.000 0.205 21 L C 1.690 178.562 176.870 0.002 0.000 1.079 21 L CA 1.800 56.643 54.840 0.005 0.000 0.752 21 L CB -1.028 41.033 42.059 0.004 0.000 0.906 21 L HN 0.696 nan 8.230 nan 0.000 0.436 22 G N -0.822 107.980 108.800 0.005 0.000 2.596 22 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.295 22 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.295 22 G C 0.784 175.685 174.900 0.001 0.000 1.240 22 G CA 0.102 45.204 45.100 0.003 0.000 0.985 22 G HN 0.899 nan 8.290 nan 0.000 0.555 23 G N -0.572 108.227 108.800 -0.001 0.000 3.371 23 G HA2 0.499 4.459 3.960 -0.000 0.000 0.248 23 G HA3 0.499 4.459 3.960 -0.000 0.000 0.248 23 G C 0.592 175.489 174.900 -0.005 0.000 1.161 23 G CA 0.655 45.754 45.100 -0.002 0.000 0.796 23 G HN 1.081 nan 8.290 nan 0.000 0.539 24 L N 1.109 122.328 121.223 -0.007 0.000 2.578 24 L HA 0.201 4.541 4.340 -0.000 0.000 0.279 24 L C 0.354 177.215 176.870 -0.015 0.000 1.227 24 L CA 0.120 54.953 54.840 -0.012 0.000 0.900 24 L CB 0.290 42.340 42.059 -0.015 0.000 1.144 24 L HN 0.003 nan 8.230 nan 0.000 0.496 25 K N 5.894 126.284 120.400 -0.017 0.000 2.174 25 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 25 K C 0.009 176.592 176.600 -0.028 0.000 1.015 25 K CA -0.323 55.953 56.287 -0.018 0.000 0.933 25 K CB 0.860 33.351 32.500 -0.015 0.000 1.025 25 K HN 0.644 nan 8.250 nan 0.000 0.463 26 L N 2.118 123.322 121.223 -0.031 0.000 3.168 26 L HA 0.039 4.379 4.340 -0.000 0.000 0.277 26 L C 1.604 178.442 176.870 -0.053 0.000 1.245 26 L CA -0.099 54.711 54.840 -0.050 0.000 1.035 26 L CB 0.368 42.389 42.059 -0.064 0.000 1.399 26 L HN 0.706 nan 8.230 nan 0.000 0.580 27 S N -0.422 115.258 115.700 -0.034 0.000 2.387 27 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 27 S C 1.483 176.064 174.600 -0.032 0.000 1.035 27 S CA 1.460 59.644 58.200 -0.028 0.000 1.014 27 S CB -0.083 63.108 63.200 -0.016 0.000 0.836 27 S HN 0.395 nan 8.310 nan 0.000 0.466 28 E N 1.177 121.357 120.200 -0.035 0.000 2.476 28 E HA 0.568 4.918 4.350 -0.000 0.000 0.196 28 E C 0.510 177.089 176.600 -0.035 0.000 1.029 28 E CA 0.249 56.633 56.400 -0.027 0.000 0.896 28 E CB 0.560 30.247 29.700 -0.022 0.000 1.012 28 E HN 0.697 nan 8.360 nan 0.000 0.475 29 A N 0.776 123.559 122.820 -0.062 0.000 2.313 29 A HA 0.416 4.735 4.320 -0.000 0.000 0.261 29 A C -0.081 177.463 177.584 -0.066 0.000 1.090 29 A CA -0.151 51.844 52.037 -0.071 0.000 0.807 29 A CB 0.506 19.446 19.000 -0.100 0.000 1.055 29 A HN 0.021 nan 8.150 nan 0.000 0.492 30 K N 0.583 120.971 120.400 -0.020 0.000 2.463 30 K HA 0.502 4.821 4.320 -0.000 0.000 0.255 30 K C -1.634 174.826 176.600 -0.233 0.000 0.942 30 K CA -0.509 55.728 56.287 -0.082 0.000 0.814 30 K CB 2.119 34.594 32.500 -0.042 0.000 1.122 30 K HN 0.375 nan 8.250 nan 0.000 0.425 31 V N 4.337 124.022 119.914 -0.381 0.000 2.350 31 V HA 0.275 4.395 4.120 -0.000 0.000 0.276 31 V C -0.998 174.947 176.094 -0.248 0.000 1.028 31 V CA -0.710 61.402 62.300 -0.314 0.000 0.860 31 V CB 0.137 31.622 31.823 -0.562 0.000 0.990 31 V HN 0.573 nan 8.190 nan 0.000 0.453 32 Y N 5.016 125.375 120.300 0.100 0.000 2.334 32 Y HA 0.576 5.125 4.550 -0.001 0.000 0.336 32 Y C 0.059 176.030 175.900 0.119 0.000 0.960 32 Y CA -0.655 57.528 58.100 0.139 0.000 1.164 32 Y CB 1.362 39.861 38.460 0.065 0.000 1.155 32 Y HN 0.438 nan 8.280 nan 0.000 0.478 33 L N 5.543 126.920 121.223 0.256 0.000 2.264 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 33 L C -0.533 176.517 176.870 0.301 0.000 1.044 33 L CA -0.421 54.538 54.840 0.199 0.000 0.807 33 L CB 0.888 42.925 42.059 -0.037 0.000 1.192 33 L HN 0.566 nan 8.230 nan 0.000 0.425 34 I N 2.804 123.545 120.570 0.285 0.000 2.330 34 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 34 I C 0.248 176.479 176.117 0.190 0.000 1.001 34 I CA 0.024 61.456 61.300 0.220 0.000 1.193 34 I CB 1.730 39.827 38.000 0.161 0.000 1.345 34 I HN 0.512 nan 8.210 nan 0.000 0.461 35 T N 4.011 118.640 114.554 0.124 0.000 2.907 35 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 35 T C -1.245 173.451 174.700 -0.008 0.000 1.066 35 T CA -0.701 61.362 62.100 -0.062 0.000 1.012 35 T CB 1.369 70.109 68.868 -0.214 0.000 1.184 35 T HN 0.679 nan 8.240 nan 0.000 0.522 36 D N 0.855 121.223 120.400 -0.052 0.000 2.181 36 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 36 D C -0.804 175.571 176.300 0.125 0.000 1.020 36 D CA -0.701 53.322 54.000 0.037 0.000 0.891 36 D CB 0.557 41.355 40.800 -0.002 0.000 1.187 36 D HN 0.504 nan 8.370 nan 0.000 0.443 37 W N 2.470 123.750 121.300 -0.033 0.000 2.546 37 W HA 0.214 4.874 4.660 -0.000 0.000 0.323 37 W C -0.972 175.529 176.519 -0.031 0.000 1.272 37 W CA -0.338 56.993 57.345 -0.023 0.000 1.404 37 W CB -0.152 29.304 29.460 -0.007 0.000 1.411 37 W HN 0.236 nan 8.180 nan 0.000 0.480 38 Q N 3.267 123.164 119.800 0.162 0.000 2.495 38 Q HA 0.087 4.427 4.340 -0.000 0.000 0.283 38 Q C 0.366 176.387 176.000 0.035 0.000 1.097 38 Q CA -0.517 55.261 55.803 -0.041 0.000 0.836 38 Q CB 1.526 30.244 28.738 -0.033 0.000 1.426 38 Q HN 0.488 nan 8.270 nan 0.000 0.459 39 D N 0.122 120.501 120.400 -0.034 0.000 2.123 39 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 39 D C -0.459 175.877 176.300 0.060 0.000 0.976 39 D CA 1.532 55.544 54.000 0.021 0.000 0.831 39 D CB 0.590 41.376 40.800 -0.024 0.000 0.974 39 D HN 0.164 nan 8.370 nan 0.000 0.469 40 K N -0.768 119.655 120.400 0.037 0.000 2.395 40 K HA 0.396 4.716 4.320 -0.000 0.000 0.247 40 K C 0.506 177.138 176.600 0.052 0.000 0.973 40 K CA -0.902 55.411 56.287 0.044 0.000 0.828 40 K CB 1.711 34.225 32.500 0.025 0.000 1.272 40 K HN -0.266 nan 8.250 nan 0.000 0.439 41 R N 1.233 121.775 120.500 0.069 0.000 2.285 41 R HA -0.102 4.238 4.340 -0.000 0.000 0.213 41 R C 0.619 176.978 176.300 0.098 0.000 1.068 41 R CA 1.394 57.558 56.100 0.106 0.000 1.004 41 R CB -0.327 30.038 30.300 0.108 0.000 0.873 41 R HN 0.733 nan 8.270 nan 0.000 0.467 42 D N -0.589 119.844 120.400 0.054 0.000 2.349 42 D HA -0.112 4.528 4.640 -0.000 0.000 0.224 42 D C 1.192 177.495 176.300 0.004 0.000 1.029 42 D CA 0.358 54.381 54.000 0.038 0.000 0.879 42 D CB -0.033 40.781 40.800 0.024 0.000 0.906 42 D HN 0.371 nan 8.370 nan 0.000 0.528 43 Q N -0.578 119.212 119.800 -0.017 0.000 2.164 43 Q HA 0.425 4.765 4.340 -0.000 0.000 0.226 43 Q C 0.299 176.228 176.000 -0.118 0.000 0.813 43 Q CA -0.511 55.248 55.803 -0.073 0.000 0.978 43 Q CB 0.634 29.333 28.738 -0.066 0.000 1.149 43 Q HN 0.148 nan 8.270 nan 0.000 0.489 44 A N 2.398 125.171 122.820 -0.078 0.000 2.407 44 A HA 0.466 4.786 4.320 -0.000 0.000 0.248 44 A C -0.028 177.397 177.584 -0.265 0.000 1.082 44 A CA -0.499 51.431 52.037 -0.178 0.000 0.785 44 A CB 0.311 19.221 19.000 -0.150 0.000 1.020 44 A HN 0.516 nan 8.150 nan 0.000 0.489 45 R N 0.405 120.668 120.500 -0.395 0.000 2.803 45 R HA 0.759 5.099 4.340 -0.000 0.000 0.276 45 R C -1.996 174.100 176.300 -0.341 0.000 0.978 45 R CA -0.650 55.313 56.100 -0.229 0.000 0.939 45 R CB 1.147 31.355 30.300 -0.154 0.000 1.179 45 R HN 0.576 nan 8.270 nan 0.000 0.472 46 Y N -0.044 120.412 120.300 0.260 0.000 2.457 46 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 46 Y C -0.301 175.790 175.900 0.318 0.000 0.994 46 Y CA -0.889 57.362 58.100 0.253 0.000 1.031 46 Y CB 2.703 41.291 38.460 0.213 0.000 1.246 46 Y HN 0.938 nan 8.280 nan 0.000 0.449 47 A N 2.326 125.375 122.820 0.382 0.000 2.299 47 A HA 0.873 5.193 4.320 -0.000 0.000 0.332 47 A C -1.872 175.898 177.584 0.309 0.000 1.131 47 A CA -0.715 51.512 52.037 0.316 0.000 0.844 47 A CB 1.475 20.591 19.000 0.193 0.000 1.251 47 A HN 0.699 nan 8.150 nan 0.000 0.486 48 L N 0.794 122.180 121.223 0.271 0.000 2.381 48 L HA 0.739 5.078 4.340 -0.000 0.000 0.274 48 L C -1.615 175.355 176.870 0.167 0.000 0.988 48 L CA -0.525 54.433 54.840 0.196 0.000 0.824 48 L CB 1.724 43.872 42.059 0.149 0.000 1.263 48 L HN 0.596 nan 8.230 nan 0.000 0.410 49 L N 5.949 127.282 121.223 0.183 0.000 2.318 49 L HA 0.575 4.914 4.340 -0.000 0.000 0.277 49 L C -1.545 175.462 176.870 0.228 0.000 1.008 49 L CA -0.419 54.526 54.840 0.175 0.000 0.846 49 L CB 1.411 43.550 42.059 0.134 0.000 1.220 49 L HN 0.707 nan 8.230 nan 0.000 0.423 50 L N 5.286 126.603 121.223 0.157 0.000 2.262 50 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 50 L C -1.042 175.927 176.870 0.167 0.000 1.035 50 L CA -0.101 54.815 54.840 0.126 0.000 0.820 50 L CB 0.597 42.686 42.059 0.050 0.000 1.204 50 L HN 0.711 nan 8.230 nan 0.000 0.424 51 H N 2.204 121.332 119.070 0.097 0.000 2.661 51 H HA 0.306 4.862 4.556 0.000 0.000 0.290 51 H C 0.995 176.339 175.328 0.028 0.000 1.082 51 H CA 0.346 56.444 56.048 0.084 0.000 1.234 51 H CB 1.034 30.907 29.762 0.184 0.000 1.387 51 H HN 0.802 nan 8.280 nan 0.000 0.476 52 T N 0.547 114.962 114.554 -0.232 0.000 3.014 52 T HA 0.176 4.526 4.350 -0.000 0.000 0.263 52 T C 1.644 176.169 174.700 -0.291 0.000 1.078 52 T CA 0.725 62.704 62.100 -0.201 0.000 1.135 52 T CB 0.083 68.877 68.868 -0.123 0.000 0.895 52 T HN 0.791 nan 8.240 nan 0.000 0.480 53 G N 1.179 109.654 108.800 -0.543 0.000 2.253 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.209 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.209 53 G C 0.850 175.620 174.900 -0.217 0.000 0.997 53 G CA 0.229 45.095 45.100 -0.390 0.000 0.640 53 G HN 0.547 nan 8.290 nan 0.000 0.496 54 K N 0.045 120.338 120.400 -0.179 0.000 2.491 54 K HA 0.272 4.592 4.320 -0.000 0.000 0.211 54 K C 0.390 176.944 176.600 -0.077 0.000 1.210 54 K CA 0.736 56.965 56.287 -0.096 0.000 1.003 54 K CB 1.004 33.464 32.500 -0.067 0.000 1.009 54 K HN 0.590 nan 8.250 nan 0.000 0.577 55 K N 0.368 120.707 120.400 -0.102 0.000 2.639 55 K HA 0.280 4.600 4.320 -0.000 0.000 0.279 55 K C -2.091 174.484 176.600 -0.041 0.000 0.976 55 K CA -0.890 55.368 56.287 -0.049 0.000 0.861 55 K CB 1.503 33.985 32.500 -0.030 0.000 1.436 55 K HN -0.289 nan 8.250 nan 0.000 0.400 56 D N 1.351 121.761 120.400 0.016 0.000 2.419 56 D HA 0.586 5.225 4.640 -0.000 0.000 0.234 56 D C -0.996 175.333 176.300 0.049 0.000 1.014 56 D CA -0.546 53.491 54.000 0.061 0.000 0.919 56 D CB 2.575 43.446 40.800 0.118 0.000 1.366 56 D HN 0.527 nan 8.370 nan 0.000 0.490 57 L N 1.059 122.319 121.223 0.062 0.000 2.445 57 L HA 0.568 4.908 4.340 -0.000 0.000 0.262 57 L C -2.116 174.797 176.870 0.072 0.000 0.974 57 L CA -0.861 54.012 54.840 0.055 0.000 0.822 57 L CB 2.197 44.284 42.059 0.046 0.000 1.339 57 L HN 0.238 nan 8.230 nan 0.000 0.409 58 L N 5.002 126.265 121.223 0.067 0.000 2.362 58 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 58 L C -1.468 175.456 176.870 0.090 0.000 0.998 58 L CA -0.331 54.557 54.840 0.079 0.000 0.820 58 L CB 2.088 44.183 42.059 0.059 0.000 1.270 58 L HN 0.390 nan 8.230 nan 0.000 0.415 59 V N 6.570 126.562 119.914 0.130 0.000 2.540 59 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 59 V C -2.035 174.140 176.094 0.135 0.000 1.035 59 V CA -1.350 61.041 62.300 0.151 0.000 0.873 59 V CB 1.654 33.652 31.823 0.292 0.000 0.992 59 V HN 0.743 nan 8.190 nan 0.000 0.428 60 P HA 0.105 nan 4.420 nan 0.000 0.288 60 P C -0.725 176.596 177.300 0.035 0.000 1.291 60 P CA -0.296 62.825 63.100 0.036 0.000 0.766 60 P CB 0.466 32.157 31.700 -0.015 0.000 1.242 61 D N -1.150 119.280 120.400 0.049 0.000 2.441 61 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 61 D C 0.440 176.721 176.300 -0.033 0.000 1.257 61 D CA -0.347 53.724 54.000 0.119 0.000 1.027 61 D CB -0.379 40.526 40.800 0.176 0.000 1.084 61 D HN 0.367 nan 8.370 nan 0.000 0.514 62 A N 1.925 124.590 122.820 -0.258 0.000 2.551 62 A HA 0.318 4.638 4.320 -0.000 0.000 0.252 62 A C -0.208 176.969 177.584 -0.679 0.000 1.199 62 A CA -0.388 51.191 52.037 -0.763 0.000 0.972 62 A CB 0.330 18.746 19.000 -0.974 0.000 1.153 62 A HN 0.317 nan 8.150 nan 0.000 0.559 63 F N -0.593 119.575 119.950 0.364 0.000 2.575 63 F HA 0.731 5.257 4.527 -0.000 0.000 0.330 63 F C 0.860 176.984 175.800 0.540 0.000 1.056 63 F CA -0.279 57.959 58.000 0.397 0.000 0.964 63 F CB 1.304 40.439 39.000 0.226 0.000 1.258 63 F HN 0.406 nan 8.300 nan 0.000 0.484 64 G N 0.847 110.012 108.800 0.608 0.000 2.570 64 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 64 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 64 G C -2.549 172.490 174.900 0.231 0.000 1.257 64 G CA -0.848 44.540 45.100 0.481 0.000 0.846 64 G HN 0.459 nan 8.290 nan 0.000 0.627 65 P HA -0.041 nan 4.420 nan 0.000 0.226 65 P C 1.721 178.976 177.300 -0.075 0.000 1.146 65 P CA 1.751 64.886 63.100 0.058 0.000 0.773 65 P CB -0.032 31.709 31.700 0.070 0.000 0.772 66 A N -1.125 121.529 122.820 -0.277 0.000 2.067 66 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 66 A C 0.715 177.946 177.584 -0.588 0.000 1.158 66 A CA 0.908 52.612 52.037 -0.555 0.000 0.661 66 A CB -0.841 17.586 19.000 -0.956 0.000 0.801 66 A HN 0.126 nan 8.150 nan 0.000 0.452 67 F N -0.654 119.325 119.950 0.049 0.000 2.522 67 F HA 0.487 5.014 4.527 -0.000 0.000 0.324 67 F C -2.355 173.467 175.800 0.038 0.000 1.077 67 F CA -3.476 54.542 58.000 0.030 0.000 0.944 67 F CB 1.027 40.035 39.000 0.012 0.000 1.175 67 F HN -0.171 nan 8.300 nan 0.000 0.468 68 P HA 0.170 nan 4.420 nan 0.000 0.271 68 P C 0.641 178.023 177.300 0.136 0.000 1.220 68 P CA 0.567 63.746 63.100 0.132 0.000 0.768 68 P CB 0.936 32.693 31.700 0.095 0.000 0.848 69 G N 2.918 111.787 108.800 0.116 0.000 2.184 69 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 69 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 69 G C 1.132 176.128 174.900 0.159 0.000 0.975 69 G CA 0.385 45.552 45.100 0.113 0.000 0.642 69 G HN 0.735 nan 8.290 nan 0.000 0.536 70 G N -0.112 108.817 108.800 0.215 0.000 2.421 70 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 70 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 70 G C 1.209 176.269 174.900 0.267 0.000 1.143 70 G CA 1.516 46.797 45.100 0.303 0.000 0.784 70 G HN 0.633 nan 8.290 nan 0.000 0.541 71 E N 0.291 120.603 120.200 0.187 0.000 2.047 71 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 71 E C 2.226 178.897 176.600 0.118 0.000 0.987 71 E CA 1.172 57.660 56.400 0.148 0.000 0.799 71 E CB -0.153 29.611 29.700 0.106 0.000 0.752 71 E HN 0.603 nan 8.360 nan 0.000 0.449 72 E N -0.153 120.112 120.200 0.107 0.000 2.072 72 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 72 E C 1.900 178.556 176.600 0.094 0.000 0.985 72 E CA 0.958 57.407 56.400 0.082 0.000 0.801 72 E CB -0.128 29.616 29.700 0.072 0.000 0.750 72 E HN 0.310 nan 8.360 nan 0.000 0.452 73 A N 1.005 123.917 122.820 0.153 0.000 1.972 73 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 73 A C 2.105 179.766 177.584 0.128 0.000 1.169 73 A CA 1.159 53.315 52.037 0.199 0.000 0.635 73 A CB -0.538 18.673 19.000 0.352 0.000 0.810 73 A HN 0.395 nan 8.150 nan 0.000 0.446 74 L N -0.447 120.855 121.223 0.132 0.000 2.056 74 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 74 L C 2.526 179.335 176.870 -0.102 0.000 1.078 74 L CA 2.563 57.378 54.840 -0.042 0.000 0.749 74 L CB -0.792 41.274 42.059 0.012 0.000 0.901 74 L HN 0.302 nan 8.230 nan 0.000 0.433 75 S N -0.786 114.900 115.700 -0.024 0.000 2.368 75 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 75 S C 1.862 176.435 174.600 -0.045 0.000 1.030 75 S CA 1.547 59.728 58.200 -0.031 0.000 0.999 75 S CB -0.298 62.901 63.200 -0.002 0.000 0.844 75 S HN 0.651 nan 8.310 nan 0.000 0.459 76 E N 0.259 120.442 120.200 -0.028 0.000 2.152 76 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 76 E C 2.014 178.577 176.600 -0.062 0.000 0.983 76 E CA 1.008 57.392 56.400 -0.026 0.000 0.818 76 E CB -0.209 29.495 29.700 0.007 0.000 0.758 76 E HN 0.430 nan 8.360 nan 0.000 0.467 77 L N 0.607 121.751 121.223 -0.133 0.000 2.027 77 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 77 L C 2.149 178.933 176.870 -0.143 0.000 1.074 77 L CA 1.429 56.138 54.840 -0.217 0.000 0.745 77 L CB -0.415 41.323 42.059 -0.535 0.000 0.898 77 L HN -0.087 nan 8.230 nan 0.000 0.433 78 V N 0.551 120.380 119.914 -0.141 0.000 2.343 78 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 78 V C 2.658 178.738 176.094 -0.023 0.000 1.051 78 V CA 1.731 63.986 62.300 -0.075 0.000 1.036 78 V CB -1.615 30.113 31.823 -0.160 0.000 0.654 78 V HN 0.654 nan 8.190 nan 0.000 0.451 79 G N -0.007 108.767 108.800 -0.043 0.000 2.446 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 79 G C 1.600 176.501 174.900 0.002 0.000 1.168 79 G CA 1.254 46.342 45.100 -0.020 0.000 0.771 79 G HN 0.464 nan 8.290 nan 0.000 0.551 80 L N 0.487 121.705 121.223 -0.008 0.000 2.042 80 L HA 0.005 4.344 4.340 -0.000 0.000 0.210 80 L C 2.703 179.581 176.870 0.015 0.000 1.076 80 L CA 1.525 56.364 54.840 -0.002 0.000 0.749 80 L CB -0.361 41.689 42.059 -0.015 0.000 0.893 80 L HN 0.239 nan 8.230 nan 0.000 0.432 81 L N -1.354 119.890 121.223 0.034 0.000 2.093 81 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 81 L C 2.507 179.433 176.870 0.094 0.000 1.085 81 L CA 1.131 56.005 54.840 0.056 0.000 0.755 81 L CB -0.583 41.531 42.059 0.090 0.000 0.904 81 L HN 0.305 nan 8.230 nan 0.000 0.435 82 L N -0.238 121.070 121.223 0.141 0.000 2.093 82 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 82 L C 2.872 179.777 176.870 0.058 0.000 1.085 82 L CA 1.053 55.970 54.840 0.128 0.000 0.755 82 L CB -0.693 41.420 42.059 0.089 0.000 0.904 82 L HN 0.230 nan 8.230 nan 0.000 0.435 83 A N -0.820 122.021 122.820 0.036 0.000 1.972 83 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 83 A C 2.073 179.666 177.584 0.015 0.000 1.169 83 A CA 1.229 53.278 52.037 0.019 0.000 0.635 83 A CB -0.240 18.767 19.000 0.011 0.000 0.810 83 A HN 0.404 nan 8.150 nan 0.000 0.446 84 Q N -1.489 118.319 119.800 0.014 0.000 2.403 84 Q HA 0.200 4.539 4.340 -0.000 0.000 0.203 84 Q C 1.121 177.121 176.000 0.001 0.000 0.932 84 Q CA 0.770 56.575 55.803 0.004 0.000 0.945 84 Q CB 0.300 29.036 28.738 -0.003 0.000 1.045 84 Q HN 0.984 nan 8.270 nan 0.000 0.511 85 G N 0.306 109.112 108.800 0.011 0.000 2.179 85 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 85 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 85 G C 0.336 175.236 174.900 0.000 0.000 0.990 85 G CA -0.050 45.054 45.100 0.007 0.000 0.646 85 G HN 0.551 nan 8.290 nan 0.000 0.517 86 A N -0.055 122.762 122.820 -0.004 0.000 2.462 86 A HA 0.708 5.028 4.320 -0.000 0.000 0.243 86 A C 1.365 178.955 177.584 0.010 0.000 1.076 86 A CA 0.825 52.816 52.037 -0.076 0.000 0.773 86 A CB 0.329 19.213 19.000 -0.193 0.000 1.010 86 A HN 0.339 nan 8.150 nan 0.000 0.493 87 R N 0.892 121.352 120.500 -0.065 0.000 2.561 87 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 87 R C -0.154 176.163 176.300 0.029 0.000 0.885 87 R CA 0.304 56.442 56.100 0.063 0.000 1.002 87 R CB 0.265 30.581 30.300 0.027 0.000 1.432 87 R HN 0.759 nan 8.270 nan 0.000 0.651 88 R N 1.022 121.407 120.500 -0.191 0.000 2.198 88 R HA 0.397 4.736 4.340 -0.000 0.000 0.339 88 R C -0.954 175.045 176.300 -0.501 0.000 1.020 88 R CA -0.098 55.861 56.100 -0.235 0.000 0.864 88 R CB 0.551 30.802 30.300 -0.082 0.000 1.105 88 R HN -0.165 nan 8.270 nan 0.000 0.463 89 F N 2.215 121.934 119.950 -0.385 0.000 2.522 89 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 89 F C -0.255 175.213 175.800 -0.555 0.000 1.077 89 F CA -0.808 57.017 58.000 -0.292 0.000 0.944 89 F CB 1.321 40.260 39.000 -0.102 0.000 1.175 89 F HN 0.303 nan 8.300 nan 0.000 0.468 90 Y N -0.160 120.166 120.300 0.042 0.000 2.588 90 Y HA 0.483 5.033 4.550 -0.001 0.000 0.343 90 Y C -0.812 175.206 175.900 0.196 0.000 1.065 90 Y CA -1.337 56.807 58.100 0.074 0.000 1.038 90 Y CB 2.049 40.485 38.460 -0.041 0.000 1.297 90 Y HN 0.490 nan 8.280 nan 0.000 0.467 91 E N 1.090 121.525 120.200 0.392 0.000 2.256 91 E HA 0.825 5.175 4.350 -0.000 0.000 0.268 91 E C -1.725 175.049 176.600 0.290 0.000 0.877 91 E CA -0.933 55.680 56.400 0.355 0.000 0.757 91 E CB 1.571 31.490 29.700 0.364 0.000 1.183 91 E HN 0.766 nan 8.360 nan 0.000 0.418 92 A N 3.503 126.478 122.820 0.257 0.000 2.331 92 A HA 0.592 4.912 4.320 -0.000 0.000 0.320 92 A C -1.093 176.573 177.584 0.137 0.000 1.138 92 A CA -0.624 51.515 52.037 0.169 0.000 0.790 92 A CB 1.426 20.506 19.000 0.133 0.000 1.206 92 A HN 0.369 nan 8.150 nan 0.000 0.470 93 V N 3.441 123.410 119.914 0.091 0.000 2.398 93 V HA 0.601 4.721 4.120 -0.000 0.000 0.286 93 V C 0.156 176.289 176.094 0.065 0.000 1.026 93 V CA -0.345 61.999 62.300 0.074 0.000 0.868 93 V CB 1.097 32.935 31.823 0.026 0.000 0.982 93 V HN 1.046 nan 8.190 nan 0.000 0.443 94 V N 1.909 121.875 119.914 0.088 0.000 3.074 94 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 94 V C 0.123 176.296 176.094 0.131 0.000 1.117 94 V CA -0.781 61.572 62.300 0.089 0.000 1.014 94 V CB 2.085 33.947 31.823 0.066 0.000 1.057 94 V HN 0.874 nan 8.190 nan 0.000 0.438 95 S N 1.006 116.783 115.700 0.129 0.000 2.576 95 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 95 S C -1.676 172.971 174.600 0.078 0.000 1.339 95 S CA -0.406 57.877 58.200 0.139 0.000 1.039 95 S CB 0.680 63.950 63.200 0.116 0.000 0.902 95 S HN 0.739 nan 8.310 nan 0.000 0.516 96 P HA -0.025 nan 4.420 nan 0.000 0.216 96 P C 1.593 178.902 177.300 0.015 0.000 1.153 96 P CA 1.601 64.710 63.100 0.014 0.000 0.858 96 P CB -0.389 31.296 31.700 -0.025 0.000 0.789 97 G N -1.494 107.313 108.800 0.013 0.000 2.776 97 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.209 97 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.209 97 G C 0.632 175.544 174.900 0.020 0.000 1.145 97 G CA 0.338 45.445 45.100 0.012 0.000 0.791 97 G HN 0.220 nan 8.290 nan 0.000 0.530 101 A N 1.404 124.234 122.820 0.017 0.000 1.902 101 A HA 0.072 4.391 4.320 -0.000 0.000 0.217 101 A C 2.118 179.708 177.584 0.011 0.000 1.181 101 A CA 1.921 53.965 52.037 0.012 0.000 0.623 101 A CB -0.686 18.321 19.000 0.012 0.000 0.818 101 A HN 0.396 nan 8.150 nan 0.000 0.443 102 L N -0.106 121.126 121.223 0.015 0.000 2.017 102 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 102 L C 2.172 179.048 176.870 0.011 0.000 1.073 102 L CA 1.797 56.644 54.840 0.012 0.000 0.745 102 L CB -0.443 41.627 42.059 0.019 0.000 0.894 102 L HN 0.398 nan 8.230 nan 0.000 0.432 103 L N -0.576 120.659 121.223 0.019 0.000 2.362 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 103 L C 1.432 178.309 176.870 0.013 0.000 1.134 103 L CA 0.667 55.519 54.840 0.021 0.000 0.807 103 L CB -0.702 41.375 42.059 0.031 0.000 0.927 103 L HN 0.315 nan 8.230 nan 0.000 0.447 104 D N -0.145 120.261 120.400 0.009 0.000 2.350 104 D HA 0.145 4.784 4.640 -0.000 0.000 0.213 104 D C 0.931 177.232 176.300 0.002 0.000 1.031 104 D CA 0.174 54.178 54.000 0.005 0.000 0.861 104 D CB 0.301 41.104 40.800 0.005 0.000 0.926 104 D HN 0.216 nan 8.370 nan 0.000 0.520 105 L N 1.683 122.906 121.223 -0.001 0.000 2.483 105 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 105 L C -1.886 174.979 176.870 -0.008 0.000 1.213 105 L CA -1.365 53.471 54.840 -0.006 0.000 0.843 105 L CB -0.212 41.840 42.059 -0.012 0.000 1.107 105 L HN -0.281 nan 8.230 nan 0.000 0.487 106 P HA 0.008 nan 4.420 nan 0.000 0.265 106 P C -1.984 175.309 177.300 -0.012 0.000 1.187 106 P CA -0.812 62.283 63.100 -0.008 0.000 0.766 106 P CB 0.159 31.854 31.700 -0.009 0.000 0.820 107 P HA -0.276 nan 4.420 nan 0.000 0.218 107 P C 1.198 178.485 177.300 -0.021 0.000 1.165 107 P CA 1.827 64.922 63.100 -0.009 0.000 0.922 107 P CB -0.114 31.587 31.700 0.001 0.000 0.794 108 E N -0.632 119.556 120.200 -0.020 0.000 2.085 108 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 108 E C 2.081 178.654 176.600 -0.045 0.000 0.994 108 E CA 1.126 57.509 56.400 -0.029 0.000 0.801 108 E CB -0.406 29.282 29.700 -0.021 0.000 0.743 108 E HN 0.453 nan 8.360 nan 0.000 0.453 109 E N 0.471 120.648 120.200 -0.038 0.000 2.072 109 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 109 E C 2.157 178.722 176.600 -0.058 0.000 0.985 109 E CA 0.557 56.932 56.400 -0.042 0.000 0.801 109 E CB -0.067 29.616 29.700 -0.029 0.000 0.750 109 E HN 0.087 nan 8.360 nan 0.000 0.452 110 L N 1.210 122.401 121.223 -0.054 0.000 2.012 110 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 110 L C 2.233 179.032 176.870 -0.119 0.000 1.073 110 L CA 1.450 56.250 54.840 -0.066 0.000 0.748 110 L CB -0.638 41.394 42.059 -0.044 0.000 0.891 110 L HN 0.136 nan 8.230 nan 0.000 0.431 111 L N -0.036 121.107 121.223 -0.134 0.000 2.042 111 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 111 L C 2.605 179.323 176.870 -0.252 0.000 1.076 111 L CA 2.240 56.945 54.840 -0.224 0.000 0.749 111 L CB -0.922 41.027 42.059 -0.183 0.000 0.893 111 L HN 0.452 nan 8.230 nan 0.000 0.432 112 K N -0.869 119.432 120.400 -0.165 0.000 2.026 112 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 112 K C 2.383 178.900 176.600 -0.138 0.000 1.048 112 K CA 1.464 57.665 56.287 -0.143 0.000 0.929 112 K CB -0.134 32.311 32.500 -0.091 0.000 0.713 112 K HN 0.164 nan 8.250 nan 0.000 0.439 113 R N 1.105 121.535 120.500 -0.117 0.000 2.080 113 R HA -0.053 4.286 4.340 -0.000 0.000 0.236 113 R C 0.772 177.001 176.300 -0.119 0.000 1.137 113 R CA 1.310 57.355 56.100 -0.092 0.000 0.943 113 R CB -0.789 29.471 30.300 -0.066 0.000 0.846 113 R HN 0.027 nan 8.270 nan 0.000 0.431 117 I N -1.543 119.014 120.570 -0.022 0.000 3.968 117 I HA 0.672 4.842 4.170 -0.000 0.000 0.328 117 I C 0.876 177.025 176.117 0.055 0.000 1.290 117 I CA 0.371 61.677 61.300 0.010 0.000 1.163 117 I CB 0.506 38.508 38.000 0.005 0.000 1.024 117 I HN 0.262 nan 8.210 nan 0.000 0.413 118 A N 1.805 124.675 122.820 0.084 0.000 2.371 118 A HA 0.416 4.736 4.320 -0.000 0.000 0.257 118 A C -0.506 177.215 177.584 0.228 0.000 1.089 118 A CA -0.154 52.001 52.037 0.196 0.000 0.794 118 A CB -0.019 19.178 19.000 0.330 0.000 1.029 118 A HN 0.599 nan 8.150 nan 0.000 0.488 119 N N 1.149 120.002 118.700 0.255 0.000 2.319 119 N HA 0.476 5.216 4.740 -0.000 0.000 0.305 119 N C -2.962 172.703 175.510 0.260 0.000 1.103 119 N CA -1.631 51.552 53.050 0.221 0.000 0.815 119 N CB 1.940 40.502 38.487 0.125 0.000 1.288 119 N HN 0.356 nan 8.380 nan 0.000 0.493 120 P HA 0.027 nan 4.420 nan 0.000 0.268 120 P C -0.842 176.433 177.300 -0.042 0.000 1.205 120 P CA 0.228 63.270 63.100 -0.096 0.000 0.771 120 P CB 0.866 32.505 31.700 -0.102 0.000 0.858 121 T N 1.043 115.555 114.554 -0.069 0.000 2.909 121 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 121 T C -1.390 173.291 174.700 -0.032 0.000 1.073 121 T CA -0.726 61.376 62.100 0.003 0.000 0.999 121 T CB 0.765 69.715 68.868 0.137 0.000 1.098 121 T HN 0.197 nan 8.240 nan 0.000 0.477 122 D N 4.087 124.430 120.400 -0.095 0.000 2.325 122 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 122 D C -1.069 175.094 176.300 -0.229 0.000 1.196 122 D CA -2.164 51.751 54.000 -0.140 0.000 0.866 122 D CB 1.765 42.481 40.800 -0.140 0.000 1.101 122 D HN 0.271 nan 8.370 nan 0.000 0.476 123 P HA -0.116 nan 4.420 nan 0.000 0.220 123 P C 1.300 178.420 177.300 -0.299 0.000 1.144 123 P CA 0.783 63.603 63.100 -0.467 0.000 0.800 123 P CB 0.136 31.137 31.700 -1.165 0.000 0.772 124 G N 1.373 110.013 108.800 -0.267 0.000 2.470 124 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 124 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 124 G C 1.562 176.316 174.900 -0.243 0.000 1.121 124 G CA 0.607 45.582 45.100 -0.208 0.000 0.766 124 G HN 0.468 nan 8.290 nan 0.000 0.553 125 I N -3.097 117.239 120.570 -0.390 0.000 2.614 125 I HA -0.028 4.142 4.170 -0.000 0.000 0.258 125 I C 1.814 177.637 176.117 -0.489 0.000 1.189 125 I CA 0.886 61.911 61.300 -0.458 0.000 1.462 125 I CB -0.320 37.332 38.000 -0.579 0.000 1.092 125 I HN 0.078 nan 8.210 nan 0.000 0.442 126 Y N 1.731 121.932 120.300 -0.165 0.000 2.466 126 Y HA 0.412 4.962 4.550 -0.000 0.000 0.272 126 Y C 1.055 176.866 175.900 -0.149 0.000 1.169 126 Y CA -0.307 57.675 58.100 -0.196 0.000 1.285 126 Y CB -0.422 37.859 38.460 -0.298 0.000 1.078 126 Y HN 0.113 nan 8.280 nan 0.000 0.523 127 L N 0.000 121.201 121.223 -0.036 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 127 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502