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 1hnz_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.571 176.600 -0.048 0.000 1.382 2 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 2 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 3 Q N -0.597 119.037 119.800 -0.277 0.000 2.472 3 Q HA 0.485 4.825 4.340 -0.000 0.000 0.281 3 Q C -2.001 173.723 176.000 -0.460 0.000 0.997 3 Q CA -0.603 55.108 55.803 -0.152 0.000 0.828 3 Q CB 1.979 30.677 28.738 -0.066 0.000 1.443 3 Q HN 0.060 nan 8.270 nan 0.000 0.390 4 Y N 0.438 120.917 120.300 0.300 0.000 2.512 4 Y HA 0.524 5.074 4.550 -0.000 0.000 0.348 4 Y C -1.172 174.962 175.900 0.389 0.000 0.990 4 Y CA -0.723 57.561 58.100 0.307 0.000 1.033 4 Y CB 1.763 40.400 38.460 0.295 0.000 1.259 4 Y HN 0.609 nan 8.280 nan 0.000 0.461 5 Y N 0.073 120.564 120.300 0.318 0.000 2.602 5 Y HA 0.879 5.429 4.550 -0.000 0.000 0.342 5 Y C -0.419 175.551 175.900 0.116 0.000 1.029 5 Y CA -1.146 57.097 58.100 0.238 0.000 1.080 5 Y CB 2.538 41.173 38.460 0.291 0.000 1.284 5 Y HN 0.739 nan 8.280 nan 0.000 0.485 6 G N 2.038 110.201 108.800 -1.061 0.000 2.635 6 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 6 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 6 G C -0.707 173.565 174.900 -1.047 0.000 1.359 6 G CA -0.346 44.274 45.100 -0.799 0.000 1.232 6 G HN 0.672 nan 8.290 nan 0.000 0.597 7 T N 0.818 114.885 114.554 -0.812 0.000 3.269 7 T HA 0.461 4.811 4.350 -0.000 0.000 0.216 7 T C 1.261 175.833 174.700 -0.213 0.000 1.111 7 T CA 1.459 63.327 62.100 -0.386 0.000 2.053 7 T CB -0.546 68.256 68.868 -0.110 0.000 1.224 7 T HN 2.192 nan 8.240 nan 0.000 0.352 8 G N 0.977 109.710 108.800 -0.111 0.000 3.353 8 G HA2 0.108 4.068 3.960 -0.000 0.000 0.682 8 G HA3 0.108 4.068 3.960 -0.000 0.000 0.682 8 G C -0.914 173.972 174.900 -0.024 0.000 1.192 8 G CA -0.901 44.160 45.100 -0.065 0.000 1.111 8 G HN 0.511 nan 8.290 nan 0.000 0.493 9 R N 0.205 120.699 120.500 -0.010 0.000 2.854 9 R HA 0.895 5.235 4.340 -0.000 0.000 0.271 9 R C -0.250 176.054 176.300 0.006 0.000 0.994 9 R CA -1.197 54.906 56.100 0.005 0.000 0.945 9 R CB 2.160 32.465 30.300 0.007 0.000 1.194 9 R HN 0.618 nan 8.270 nan 0.000 0.476 10 R N 1.110 121.616 120.500 0.011 0.000 2.678 10 R HA 0.085 4.425 4.340 -0.000 0.000 0.267 10 R C -1.527 174.777 176.300 0.007 0.000 1.173 10 R CA -0.645 55.459 56.100 0.006 0.000 1.061 10 R CB 0.556 30.860 30.300 0.007 0.000 1.262 10 R HN 0.628 nan 8.270 nan 0.000 0.427 11 K N 3.722 124.123 120.400 0.002 0.000 3.177 11 K HA -0.286 4.034 4.320 -0.000 0.000 0.266 11 K C -0.808 175.797 176.600 0.009 0.000 0.937 11 K CA 1.741 58.029 56.287 0.002 0.000 0.702 11 K CB -0.897 31.601 32.500 -0.004 0.000 1.365 11 K HN 0.941 nan 8.250 nan 0.000 0.466 12 E N -2.561 117.646 120.200 0.012 0.000 2.298 12 E HA -0.230 4.120 4.350 -0.000 0.000 0.235 12 E C -1.221 175.393 176.600 0.025 0.000 1.167 12 E CA 0.649 57.059 56.400 0.017 0.000 0.708 12 E CB -1.320 28.389 29.700 0.016 0.000 1.236 12 E HN 0.656 nan 8.360 nan 0.000 0.386 13 A N 0.530 123.367 122.820 0.027 0.000 2.465 13 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 13 A C -0.685 176.920 177.584 0.035 0.000 1.041 13 A CA -0.360 51.700 52.037 0.039 0.000 0.718 13 A CB 1.824 20.852 19.000 0.048 0.000 1.266 13 A HN 0.156 nan 8.150 nan 0.000 0.403 14 V N 0.938 120.873 119.914 0.036 0.000 2.547 14 V HA 0.849 4.969 4.120 -0.000 0.000 0.299 14 V C 0.431 176.538 176.094 0.022 0.000 1.040 14 V CA -0.126 62.191 62.300 0.027 0.000 0.913 14 V CB 1.735 33.576 31.823 0.030 0.000 0.992 14 V HN 1.512 nan 8.190 nan 0.000 0.449 15 A N 4.276 127.099 122.820 0.004 0.000 2.357 15 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 15 A C -0.304 177.246 177.584 -0.056 0.000 1.121 15 A CA -0.716 51.308 52.037 -0.021 0.000 0.742 15 A CB 0.791 19.787 19.000 -0.007 0.000 1.181 15 A HN 0.797 nan 8.150 nan 0.000 0.454 16 R N 1.402 121.855 120.500 -0.078 0.000 2.234 16 R HA 0.483 4.823 4.340 -0.000 0.000 0.324 16 R C -1.062 175.052 176.300 -0.309 0.000 1.054 16 R CA -0.074 55.959 56.100 -0.112 0.000 0.912 16 R CB 1.163 31.368 30.300 -0.158 0.000 1.030 16 R HN 0.435 nan 8.270 nan 0.000 0.455 17 V N 5.797 125.533 119.914 -0.297 0.000 2.407 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 17 V C -0.792 175.195 176.094 -0.180 0.000 1.018 17 V CA -0.667 61.462 62.300 -0.286 0.000 0.842 17 V CB 1.209 32.913 31.823 -0.199 0.000 0.996 17 V HN 0.585 nan 8.190 nan 0.000 0.426 18 F N 5.051 125.154 119.950 0.255 0.000 2.402 18 F HA 0.584 5.111 4.527 -0.000 0.000 0.355 18 F C 0.097 176.027 175.800 0.217 0.000 1.123 18 F CA -0.661 57.509 58.000 0.284 0.000 1.021 18 F CB 1.357 40.522 39.000 0.275 0.000 1.160 18 F HN 0.180 nan 8.300 nan 0.000 0.451 19 L N 4.543 126.008 121.223 0.403 0.000 2.334 19 L HA 0.663 5.003 4.340 -0.000 0.000 0.277 19 L C -0.373 176.830 176.870 0.555 0.000 1.075 19 L CA -0.696 54.352 54.840 0.348 0.000 0.804 19 L CB 1.637 43.706 42.059 0.018 0.000 1.174 19 L HN 0.655 nan 8.230 nan 0.000 0.438 20 R N 2.777 123.602 120.500 0.540 0.000 2.522 20 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 20 R C -2.729 173.705 176.300 0.224 0.000 1.074 20 R CA -1.798 54.527 56.100 0.375 0.000 0.925 20 R CB 2.017 32.453 30.300 0.226 0.000 1.205 20 R HN 0.279 nan 8.270 nan 0.000 0.436 21 P HA 0.252 nan 4.420 nan 0.000 0.268 21 P C -0.113 177.126 177.300 -0.102 0.000 1.205 21 P CA 0.148 63.055 63.100 -0.322 0.000 0.771 21 P CB 1.159 32.647 31.700 -0.352 0.000 0.858 22 G N 1.652 110.397 108.800 -0.092 0.000 2.404 22 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.253 22 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.253 22 G C 0.595 175.491 174.900 -0.007 0.000 1.253 22 G CA -0.053 45.030 45.100 -0.028 0.000 0.917 22 G HN 0.480 nan 8.290 nan 0.000 0.480 23 N N -0.284 118.423 118.700 0.012 0.000 2.051 23 N HA 0.003 4.743 4.740 -0.000 0.000 0.199 23 N C 1.569 177.094 175.510 0.026 0.000 1.045 23 N CA 3.448 56.509 53.050 0.019 0.000 0.884 23 N CB -0.226 38.278 38.487 0.028 0.000 1.082 23 N HN 1.859 nan 8.380 nan 0.000 0.495 24 G N -0.179 108.644 108.800 0.040 0.000 3.290 24 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.220 24 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.220 24 G C -0.486 174.436 174.900 0.036 0.000 0.940 24 G CA 0.102 45.227 45.100 0.042 0.000 0.884 24 G HN 0.714 nan 8.290 nan 0.000 0.649 25 K N -0.082 120.343 120.400 0.042 0.000 2.120 25 K HA 0.726 5.046 4.320 -0.000 0.000 0.245 25 K C -0.565 176.046 176.600 0.018 0.000 1.024 25 K CA -0.580 55.732 56.287 0.043 0.000 0.906 25 K CB 1.957 34.490 32.500 0.055 0.000 1.051 25 K HN 0.194 nan 8.250 nan 0.000 0.491 26 V N 1.637 121.554 119.914 0.006 0.000 2.501 26 V HA 0.108 4.228 4.120 -0.000 0.000 0.277 26 V C -0.694 175.393 176.094 -0.011 0.000 1.004 26 V CA -0.931 61.330 62.300 -0.064 0.000 0.862 26 V CB 1.238 32.873 31.823 -0.314 0.000 1.035 26 V HN 0.921 nan 8.190 nan 0.000 0.448 27 T N 3.648 118.219 114.554 0.028 0.000 2.930 27 T HA 0.433 4.783 4.350 -0.000 0.000 0.306 27 T C -0.062 174.571 174.700 -0.112 0.000 1.045 27 T CA 0.172 62.287 62.100 0.024 0.000 1.134 27 T CB 1.223 70.180 68.868 0.150 0.000 0.961 27 T HN 0.389 nan 8.240 nan 0.000 0.545 28 V N 4.216 124.038 119.914 -0.153 0.000 2.559 28 V HA 0.312 4.432 4.120 -0.000 0.000 0.289 28 V C 0.343 176.195 176.094 -0.403 0.000 1.036 28 V CA -0.933 61.193 62.300 -0.291 0.000 0.887 28 V CB 1.152 32.842 31.823 -0.222 0.000 1.022 28 V HN 1.001 nan 8.190 nan 0.000 0.442 29 N N 3.777 122.218 118.700 -0.432 0.000 2.708 29 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 29 N C 0.882 176.256 175.510 -0.227 0.000 1.097 29 N CA 2.261 55.085 53.050 -0.376 0.000 0.710 29 N CB -0.669 37.457 38.487 -0.603 0.000 1.032 29 N HN 1.539 nan 8.380 nan 0.000 0.551 30 G N -1.844 106.873 108.800 -0.138 0.000 3.662 30 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 30 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 30 G C -0.260 174.625 174.900 -0.024 0.000 1.815 30 G CA 0.060 45.140 45.100 -0.033 0.000 1.373 30 G HN 0.538 nan 8.290 nan 0.000 0.571 31 Q N 1.413 121.198 119.800 -0.024 0.000 2.616 31 Q HA 0.253 4.593 4.340 -0.000 0.000 0.269 31 Q C 0.046 176.051 176.000 0.010 0.000 1.148 31 Q CA 0.582 56.393 55.803 0.013 0.000 1.003 31 Q CB 0.344 29.114 28.738 0.054 0.000 1.322 31 Q HN 0.579 nan 8.270 nan 0.000 0.518 32 D N -0.396 120.027 120.400 0.039 0.000 2.362 32 D HA -0.056 4.584 4.640 -0.000 0.000 0.242 32 D C 0.462 176.816 176.300 0.090 0.000 1.132 32 D CA -0.112 53.929 54.000 0.067 0.000 0.907 32 D CB 0.635 41.477 40.800 0.070 0.000 1.195 32 D HN 0.414 nan 8.370 nan 0.000 0.429 33 F N 3.503 123.413 119.950 -0.067 0.000 2.043 33 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 33 F C 1.663 177.431 175.800 -0.053 0.000 1.118 33 F CA 1.588 59.523 58.000 -0.107 0.000 1.202 33 F CB -0.451 38.531 39.000 -0.030 0.000 0.965 33 F HN 0.439 nan 8.300 nan 0.000 0.482 34 N N 0.502 119.209 118.700 0.012 0.000 2.551 34 N HA -0.091 4.649 4.740 -0.000 0.000 0.199 34 N C 1.105 176.593 175.510 -0.036 0.000 1.277 34 N CA 0.745 53.751 53.050 -0.073 0.000 0.870 34 N CB 0.111 38.609 38.487 0.019 0.000 1.028 34 N HN 0.483 nan 8.380 nan 0.000 0.452 35 E N -0.734 119.450 120.200 -0.028 0.000 2.406 35 E HA 0.017 4.367 4.350 -0.000 0.000 0.204 35 E C 1.409 178.014 176.600 0.009 0.000 0.820 35 E CA -0.038 56.364 56.400 0.003 0.000 1.136 35 E CB -0.319 29.399 29.700 0.030 0.000 1.129 35 E HN 0.156 nan 8.360 nan 0.000 0.530 36 Y N 0.354 120.541 120.300 -0.189 0.000 2.181 36 Y HA 0.041 4.591 4.550 -0.000 0.000 0.288 36 Y C 0.635 176.488 175.900 -0.079 0.000 1.146 36 Y CA 1.418 59.381 58.100 -0.228 0.000 1.164 36 Y CB -0.024 38.145 38.460 -0.485 0.000 0.982 36 Y HN -0.004 nan 8.280 nan 0.000 0.515 37 F N 1.374 121.240 119.950 -0.141 0.000 2.894 37 F HA 0.162 4.689 4.527 -0.000 0.000 0.310 37 F C 0.736 176.414 175.800 -0.203 0.000 1.204 37 F CA -0.747 57.101 58.000 -0.252 0.000 1.290 37 F CB -0.115 38.686 39.000 -0.331 0.000 1.317 37 F HN -0.105 nan 8.300 nan 0.000 0.545 38 Q N 1.935 121.738 119.800 0.005 0.000 2.337 38 Q HA 0.140 4.480 4.340 -0.000 0.000 0.255 38 Q C 0.593 176.576 176.000 -0.027 0.000 1.205 38 Q CA 0.177 55.969 55.803 -0.018 0.000 0.902 38 Q CB 0.508 29.233 28.738 -0.021 0.000 1.433 38 Q HN 0.777 nan 8.270 nan 0.000 0.471 39 G N 4.212 112.994 108.800 -0.031 0.000 2.546 39 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.285 39 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.285 39 G C -0.404 174.460 174.900 -0.060 0.000 1.105 39 G CA -0.143 44.933 45.100 -0.040 0.000 1.189 39 G HN 0.555 nan 8.290 nan 0.000 0.534 40 L N 1.436 122.612 121.223 -0.078 0.000 2.534 40 L HA 0.156 4.496 4.340 -0.000 0.000 0.259 40 L C 1.795 178.594 176.870 -0.118 0.000 1.108 40 L CA -1.125 53.643 54.840 -0.119 0.000 0.905 40 L CB 1.339 43.281 42.059 -0.195 0.000 1.138 40 L HN 0.134 nan 8.230 nan 0.000 0.475 41 V N 0.373 120.237 119.914 -0.084 0.000 2.353 41 V HA -0.387 3.733 4.120 -0.000 0.000 0.260 41 V C 2.517 178.568 176.094 -0.072 0.000 1.091 41 V CA 2.039 64.300 62.300 -0.065 0.000 1.088 41 V CB -0.909 30.883 31.823 -0.052 0.000 0.672 41 V HN 0.756 nan 8.190 nan 0.000 0.455 42 R N -0.044 120.394 120.500 -0.104 0.000 2.062 42 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 42 R C 2.535 178.776 176.300 -0.099 0.000 1.136 42 R CA 1.453 57.491 56.100 -0.103 0.000 0.948 42 R CB -1.006 29.212 30.300 -0.138 0.000 0.845 42 R HN 0.544 nan 8.270 nan 0.000 0.430 43 A N 1.225 123.933 122.820 -0.185 0.000 1.670 43 A HA -0.331 3.989 4.320 -0.000 0.000 0.312 43 A C 2.232 179.857 177.584 0.068 0.000 3.495 43 A CA 3.100 55.040 52.037 -0.160 0.000 0.917 43 A CB -1.548 17.341 19.000 -0.185 0.000 0.783 43 A HN 0.204 nan 8.150 nan 0.000 0.530 44 V N -0.421 119.536 119.914 0.071 0.000 2.842 44 V HA -0.292 3.828 4.120 -0.000 0.000 0.267 44 V C 2.704 178.889 176.094 0.153 0.000 1.144 44 V CA 2.381 64.767 62.300 0.143 0.000 1.156 44 V CB -1.847 30.023 31.823 0.079 0.000 0.731 44 V HN 0.858 nan 8.190 nan 0.000 0.509 45 A N 0.193 123.085 122.820 0.121 0.000 1.854 45 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 45 A C 2.522 180.207 177.584 0.168 0.000 1.192 45 A CA 1.706 53.814 52.037 0.118 0.000 0.611 45 A CB -0.881 18.153 19.000 0.056 0.000 0.832 45 A HN 0.631 nan 8.150 nan 0.000 0.442 46 A N 0.019 122.967 122.820 0.214 0.000 1.940 46 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 46 A C 1.989 179.636 177.584 0.105 0.000 1.190 46 A CA 1.900 54.062 52.037 0.209 0.000 0.647 46 A CB -0.775 18.453 19.000 0.380 0.000 0.821 46 A HN 0.533 nan 8.150 nan 0.000 0.457 47 L N -1.198 120.093 121.223 0.112 0.000 2.591 47 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 47 L C 2.159 179.021 176.870 -0.013 0.000 1.133 47 L CA 0.705 55.544 54.840 -0.002 0.000 0.880 47 L CB -0.364 41.706 42.059 0.018 0.000 1.033 47 L HN 0.374 nan 8.230 nan 0.000 0.450 48 E N 1.791 122.029 120.200 0.062 0.000 2.130 48 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 48 E C -0.569 175.915 176.600 -0.192 0.000 0.998 48 E CA 1.540 57.979 56.400 0.066 0.000 0.806 48 E CB -0.856 29.015 29.700 0.285 0.000 0.738 48 E HN 0.304 nan 8.360 nan 0.000 0.459 49 P HA -0.137 nan 4.420 nan 0.000 0.222 49 P C 1.265 178.263 177.300 -0.503 0.000 1.147 49 P CA 0.989 63.617 63.100 -0.787 0.000 0.790 49 P CB 0.051 31.433 31.700 -0.531 0.000 0.780 50 L N -0.119 120.914 121.223 -0.316 0.000 2.023 50 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 50 L C 2.897 179.629 176.870 -0.230 0.000 1.073 50 L CA 1.433 56.116 54.840 -0.262 0.000 0.745 50 L CB -0.771 41.181 42.059 -0.178 0.000 0.900 50 L HN -0.143 nan 8.230 nan 0.000 0.435 51 R N 0.241 120.639 120.500 -0.170 0.000 2.249 51 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 51 R C 2.282 178.482 176.300 -0.168 0.000 1.121 51 R CA 0.866 56.892 56.100 -0.123 0.000 0.997 51 R CB -0.553 29.710 30.300 -0.062 0.000 0.867 51 R HN 0.367 nan 8.270 nan 0.000 0.465 52 A N 1.271 123.924 122.820 -0.278 0.000 1.883 52 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 52 A C 2.128 179.540 177.584 -0.286 0.000 1.186 52 A CA 2.054 53.901 52.037 -0.318 0.000 0.624 52 A CB -0.301 18.373 19.000 -0.543 0.000 0.822 52 A HN 0.257 nan 8.150 nan 0.000 0.444 53 V N -4.974 114.715 119.914 -0.375 0.000 3.427 53 V HA 0.280 4.400 4.120 -0.000 0.000 0.305 53 V C -0.316 175.637 176.094 -0.235 0.000 1.412 53 V CA 0.256 62.313 62.300 -0.406 0.000 1.086 53 V CB -0.328 30.939 31.823 -0.928 0.000 0.964 53 V HN 0.451 nan 8.190 nan 0.000 0.439 54 D N 0.491 120.790 120.400 -0.168 0.000 2.823 54 D HA -0.107 4.533 4.640 -0.000 0.000 0.248 54 D C 0.587 176.859 176.300 -0.047 0.000 1.076 54 D CA 0.981 54.931 54.000 -0.084 0.000 0.760 54 D CB -0.977 39.793 40.800 -0.049 0.000 1.065 54 D HN 0.772 nan 8.370 nan 0.000 0.432 55 A N -0.209 122.576 122.820 -0.057 0.000 3.699 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.167 55 A C 1.737 179.337 177.584 0.028 0.000 1.780 55 A CA 0.643 52.700 52.037 0.033 0.000 1.483 55 A CB -0.121 18.881 19.000 0.003 0.000 1.720 55 A HN 0.475 nan 8.150 nan 0.000 0.671 56 L N -2.326 118.920 121.223 0.039 0.000 3.683 56 L HA -0.289 4.051 4.340 -0.000 0.000 0.053 56 L C 1.392 178.288 176.870 0.044 0.000 4.276 56 L CA 1.537 56.392 54.840 0.026 0.000 0.727 56 L CB -1.363 40.697 42.059 0.001 0.000 3.467 56 L HN 0.941 nan 8.230 nan 0.000 0.839 57 G N -0.772 108.043 108.800 0.026 0.000 3.353 57 G HA2 0.260 4.220 3.960 -0.000 0.000 0.247 57 G HA3 0.260 4.220 3.960 -0.000 0.000 0.247 57 G C 0.783 175.687 174.900 0.007 0.000 1.025 57 G CA 0.570 45.681 45.100 0.017 0.000 1.863 57 G HN 0.412 nan 8.290 nan 0.000 0.635 58 R N -0.872 119.634 120.500 0.010 0.000 2.517 58 R HA 0.107 4.447 4.340 -0.000 0.000 0.076 58 R C -0.642 175.569 176.300 -0.148 0.000 0.836 58 R CA 0.075 56.140 56.100 -0.058 0.000 2.702 58 R CB -0.139 30.143 30.300 -0.031 0.000 1.407 58 R HN 0.314 nan 8.270 nan 0.000 0.512 59 F N 0.603 120.508 119.950 -0.076 0.000 2.629 59 F HA 0.541 5.068 4.527 -0.000 0.000 0.386 59 F C 0.284 176.059 175.800 -0.041 0.000 1.135 59 F CA -0.195 57.758 58.000 -0.079 0.000 1.116 59 F CB 1.217 40.139 39.000 -0.130 0.000 1.426 59 F HN -0.181 nan 8.300 nan 0.000 0.501 60 D N -0.573 120.007 120.400 0.300 0.000 2.615 60 D HA 0.653 5.293 4.640 -0.000 0.000 0.267 60 D C -1.954 174.449 176.300 0.171 0.000 1.236 60 D CA -0.361 53.735 54.000 0.161 0.000 0.839 60 D CB 2.359 43.235 40.800 0.127 0.000 1.380 60 D HN 0.674 nan 8.370 nan 0.000 0.433 61 A N 1.258 124.143 122.820 0.108 0.000 2.540 61 A HA 0.492 4.812 4.320 -0.000 0.000 0.297 61 A C -2.115 175.555 177.584 0.144 0.000 1.056 61 A CA -0.634 51.469 52.037 0.111 0.000 0.700 61 A CB 1.040 20.027 19.000 -0.022 0.000 1.280 61 A HN 0.419 nan 8.150 nan 0.000 0.398 62 Y N 2.502 122.873 120.300 0.118 0.000 2.341 62 Y HA 0.783 5.333 4.550 -0.000 0.000 0.337 62 Y C -0.790 175.175 175.900 0.109 0.000 1.014 62 Y CA -0.981 57.200 58.100 0.134 0.000 1.111 62 Y CB 0.929 39.528 38.460 0.231 0.000 1.194 62 Y HN 0.573 nan 8.280 nan 0.000 0.462 63 I N 5.491 125.719 120.570 -0.570 0.000 2.569 63 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 63 I C -0.730 175.071 176.117 -0.526 0.000 1.088 63 I CA -0.647 60.382 61.300 -0.452 0.000 1.047 63 I CB 2.544 40.380 38.000 -0.272 0.000 1.237 63 I HN 0.544 nan 8.210 nan 0.000 0.421 64 T N 4.913 119.253 114.554 -0.357 0.000 2.895 64 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 64 T C -0.855 173.746 174.700 -0.165 0.000 1.014 64 T CA -0.652 61.304 62.100 -0.240 0.000 1.037 64 T CB 2.257 71.064 68.868 -0.103 0.000 1.006 64 T HN 0.329 nan 8.240 nan 0.000 0.468 65 V N 3.420 123.248 119.914 -0.142 0.000 2.624 65 V HA 0.622 4.742 4.120 -0.000 0.000 0.294 65 V C -1.266 174.821 176.094 -0.011 0.000 1.077 65 V CA -0.615 61.651 62.300 -0.058 0.000 0.905 65 V CB 1.342 33.141 31.823 -0.040 0.000 1.025 65 V HN 0.825 nan 8.190 nan 0.000 0.440 66 R N 4.614 125.130 120.500 0.026 0.000 2.574 66 R HA 0.755 5.095 4.340 -0.000 0.000 0.288 66 R C -0.364 175.970 176.300 0.057 0.000 1.004 66 R CA 0.284 56.411 56.100 0.046 0.000 0.895 66 R CB 1.980 32.297 30.300 0.030 0.000 1.191 66 R HN 1.652 nan 8.270 nan 0.000 0.444 67 G N 1.498 110.339 108.800 0.069 0.000 2.885 67 G HA2 0.314 4.274 3.960 -0.000 0.000 0.685 67 G HA3 0.314 4.274 3.960 -0.000 0.000 0.685 67 G C 0.210 175.148 174.900 0.063 0.000 1.216 67 G CA -0.277 44.857 45.100 0.058 0.000 0.790 67 G HN 1.199 nan 8.290 nan 0.000 0.631 68 G N 0.364 109.193 108.800 0.048 0.000 2.536 68 G HA2 0.470 4.430 3.960 -0.000 0.000 0.280 68 G HA3 0.470 4.430 3.960 -0.000 0.000 0.280 68 G C 1.197 176.122 174.900 0.042 0.000 1.152 68 G CA 1.409 46.533 45.100 0.040 0.000 0.970 68 G HN 2.788 nan 8.290 nan 0.000 0.549 69 G N -1.540 107.281 108.800 0.036 0.000 2.619 69 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 69 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 69 G C 0.392 175.306 174.900 0.024 0.000 1.334 69 G CA 0.533 45.647 45.100 0.022 0.000 0.934 69 G HN 0.696 nan 8.290 nan 0.000 0.476 70 K N 0.242 120.643 120.400 0.001 0.000 2.173 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 70 K C 2.714 179.211 176.600 -0.172 0.000 1.046 70 K CA 1.790 58.055 56.287 -0.036 0.000 0.929 70 K CB 0.007 32.430 32.500 -0.128 0.000 0.720 70 K HN 0.398 nan 8.250 nan 0.000 0.453 71 S N 0.204 115.820 115.700 -0.141 0.000 2.343 71 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 71 S C 2.158 176.701 174.600 -0.095 0.000 1.033 71 S CA 1.654 59.764 58.200 -0.149 0.000 1.014 71 S CB -0.587 62.552 63.200 -0.102 0.000 0.915 71 S HN 0.467 nan 8.310 nan 0.000 0.435 72 G N 0.601 109.376 108.800 -0.042 0.000 2.418 72 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 72 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 72 G C 1.482 176.395 174.900 0.022 0.000 1.158 72 G CA 0.839 45.933 45.100 -0.010 0.000 0.771 72 G HN 0.665 nan 8.290 nan 0.000 0.545 73 Q N -0.108 119.729 119.800 0.061 0.000 2.135 73 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 73 Q C 2.593 178.687 176.000 0.157 0.000 0.981 73 Q CA 1.075 56.967 55.803 0.147 0.000 0.856 73 Q CB -0.275 28.637 28.738 0.290 0.000 0.902 73 Q HN 0.537 nan 8.270 nan 0.000 0.425 74 I N 1.165 121.762 120.570 0.044 0.000 2.208 74 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 74 I C 1.755 177.911 176.117 0.066 0.000 1.097 74 I CA 1.134 62.444 61.300 0.016 0.000 1.363 74 I CB -0.306 37.554 38.000 -0.232 0.000 1.051 74 I HN 0.187 nan 8.210 nan 0.000 0.413 75 D N 0.810 121.224 120.400 0.024 0.000 2.149 75 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 75 D C 2.252 178.575 176.300 0.039 0.000 0.972 75 D CA 1.366 55.382 54.000 0.026 0.000 0.835 75 D CB 0.049 40.848 40.800 -0.003 0.000 0.966 75 D HN 0.338 nan 8.370 nan 0.000 0.476 76 A N 1.384 124.231 122.820 0.044 0.000 1.845 76 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 76 A C 2.362 179.963 177.584 0.028 0.000 1.195 76 A CA 0.901 52.957 52.037 0.032 0.000 0.616 76 A CB -0.866 18.158 19.000 0.039 0.000 0.832 76 A HN 0.168 nan 8.150 nan 0.000 0.443 77 I N -0.428 120.181 120.570 0.064 0.000 2.248 77 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 77 I C 2.585 178.717 176.117 0.024 0.000 1.107 77 I CA 1.737 63.067 61.300 0.050 0.000 1.373 77 I CB -0.248 37.845 38.000 0.155 0.000 1.055 77 I HN 0.323 nan 8.210 nan 0.000 0.418 78 K N 0.865 121.302 120.400 0.062 0.000 2.155 78 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 78 K C 2.023 178.661 176.600 0.063 0.000 1.052 78 K CA 0.954 57.286 56.287 0.075 0.000 0.948 78 K CB -0.064 32.512 32.500 0.127 0.000 0.728 78 K HN 0.279 nan 8.250 nan 0.000 0.448 79 L N 0.345 121.590 121.223 0.036 0.000 2.270 79 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 79 L C 1.893 178.737 176.870 -0.043 0.000 1.104 79 L CA 1.485 56.336 54.840 0.018 0.000 0.804 79 L CB -1.034 41.029 42.059 0.007 0.000 0.937 79 L HN 0.176 nan 8.230 nan 0.000 0.450 80 G N 0.490 109.245 108.800 -0.074 0.000 2.404 80 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 80 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 80 G C 1.627 176.431 174.900 -0.160 0.000 1.189 80 G CA 0.753 45.762 45.100 -0.152 0.000 0.789 80 G HN 0.365 nan 8.290 nan 0.000 0.533 81 I N 1.504 121.993 120.570 -0.135 0.000 2.286 81 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 81 I C 3.223 179.236 176.117 -0.173 0.000 1.115 81 I CA 0.932 62.129 61.300 -0.172 0.000 1.392 81 I CB -0.148 37.748 38.000 -0.173 0.000 1.065 81 I HN 0.253 nan 8.210 nan 0.000 0.418 82 A N 0.573 123.324 122.820 -0.115 0.000 2.015 82 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 82 A C 2.353 179.899 177.584 -0.062 0.000 1.163 82 A CA 1.303 53.281 52.037 -0.097 0.000 0.646 82 A CB -0.348 18.667 19.000 0.024 0.000 0.806 82 A HN 0.335 nan 8.150 nan 0.000 0.448 83 R N -1.008 119.447 120.500 -0.074 0.000 2.048 83 R HA 0.188 4.528 4.340 -0.000 0.000 0.221 83 R C 2.525 178.791 176.300 -0.058 0.000 1.174 83 R CA 0.893 56.956 56.100 -0.063 0.000 0.971 83 R CB -0.493 29.745 30.300 -0.103 0.000 0.863 83 R HN 0.391 nan 8.270 nan 0.000 0.439 84 A N 1.191 123.949 122.820 -0.104 0.000 2.042 84 A HA -0.193 4.127 4.320 -0.000 0.000 0.222 84 A C 1.991 179.561 177.584 -0.023 0.000 1.167 84 A CA 1.292 53.310 52.037 -0.031 0.000 0.649 84 A CB -0.486 18.489 19.000 -0.042 0.000 0.809 84 A HN 0.190 nan 8.150 nan 0.000 0.457 85 L N -0.966 120.199 121.223 -0.096 0.000 2.201 85 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 85 L C 2.321 179.279 176.870 0.146 0.000 1.105 85 L CA 1.236 56.039 54.840 -0.063 0.000 0.775 85 L CB -0.078 41.926 42.059 -0.092 0.000 0.913 85 L HN 0.205 nan 8.230 nan 0.000 0.440 86 V N -1.567 118.402 119.914 0.091 0.000 2.599 86 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 86 V C 2.304 178.424 176.094 0.042 0.000 1.046 86 V CA 0.980 63.322 62.300 0.071 0.000 1.065 86 V CB -0.248 31.613 31.823 0.064 0.000 0.703 86 V HN 0.438 nan 8.190 nan 0.000 0.464 87 Q N -0.728 119.129 119.800 0.096 0.000 2.077 87 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 87 Q C 2.117 178.232 176.000 0.192 0.000 0.989 87 Q CA 2.544 58.440 55.803 0.155 0.000 0.853 87 Q CB -0.422 28.459 28.738 0.239 0.000 0.907 87 Q HN 0.759 nan 8.270 nan 0.000 0.418 88 Y N 1.740 122.048 120.300 0.013 0.000 1.979 88 Y HA -0.251 4.299 4.550 -0.000 0.000 0.262 88 Y C 0.834 176.595 175.900 -0.230 0.000 1.142 88 Y CA 1.881 59.775 58.100 -0.342 0.000 1.096 88 Y CB -0.075 37.984 38.460 -0.667 0.000 0.958 88 Y HN 0.054 nan 8.280 nan 0.000 0.484 89 N N 0.873 119.368 118.700 -0.340 0.000 2.626 89 N HA 0.243 4.983 4.740 -0.000 0.000 0.249 89 N C -2.343 172.951 175.510 -0.360 0.000 1.021 89 N CA -2.702 50.032 53.050 -0.527 0.000 0.886 89 N CB 1.406 39.384 38.487 -0.850 0.000 1.149 89 N HN 0.084 nan 8.380 nan 0.000 0.517 90 P HA -0.051 nan 4.420 nan 0.000 0.234 90 P C -0.287 176.987 177.300 -0.044 0.000 1.162 90 P CA 0.797 63.858 63.100 -0.066 0.000 0.759 90 P CB 0.481 32.158 31.700 -0.039 0.000 0.813 91 D N -1.398 118.943 120.400 -0.099 0.000 2.317 91 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 91 D C 1.864 178.242 176.300 0.130 0.000 0.966 91 D CA 0.647 54.640 54.000 -0.012 0.000 0.876 91 D CB -0.747 40.030 40.800 -0.039 0.000 0.927 91 D HN 0.352 nan 8.370 nan 0.000 0.519 92 Y N 0.874 121.186 120.300 0.021 0.000 2.274 92 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 92 Y C 2.354 178.254 175.900 -0.000 0.000 1.145 92 Y CA 0.273 58.377 58.100 0.007 0.000 1.203 92 Y CB 0.083 38.541 38.460 -0.004 0.000 0.984 92 Y HN -0.082 nan 8.280 nan 0.000 0.533 93 R N 0.458 121.059 120.500 0.168 0.000 2.168 93 R HA -0.309 4.031 4.340 -0.000 0.000 0.242 93 R C 2.532 178.882 176.300 0.084 0.000 1.123 93 R CA 1.616 57.777 56.100 0.100 0.000 0.928 93 R CB -1.069 29.273 30.300 0.070 0.000 0.873 93 R HN 0.347 nan 8.270 nan 0.000 0.434 94 A N 0.717 123.584 122.820 0.078 0.000 2.067 94 A HA -0.258 4.062 4.320 -0.000 0.000 0.224 94 A C 2.026 179.644 177.584 0.056 0.000 1.172 94 A CA 1.897 53.970 52.037 0.061 0.000 0.662 94 A CB -0.234 18.802 19.000 0.059 0.000 0.814 94 A HN 0.147 nan 8.150 nan 0.000 0.468 95 K N -2.292 118.143 120.400 0.058 0.000 2.424 95 K HA 0.238 4.558 4.320 -0.000 0.000 0.198 95 K C 1.539 178.152 176.600 0.022 0.000 1.190 95 K CA 0.388 56.693 56.287 0.030 0.000 0.935 95 K CB -0.191 32.309 32.500 0.001 0.000 1.087 95 K HN 0.397 nan 8.250 nan 0.000 0.524 96 L N 1.698 122.930 121.223 0.014 0.000 2.395 96 L HA 0.033 4.373 4.340 -0.000 0.000 0.218 96 L C 1.630 178.580 176.870 0.134 0.000 1.130 96 L CA 1.635 56.473 54.840 -0.003 0.000 0.826 96 L CB -0.007 42.022 42.059 -0.050 0.000 0.941 96 L HN -0.030 nan 8.230 nan 0.000 0.451 97 K N -0.453 120.013 120.400 0.111 0.000 2.128 97 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 97 K C -0.490 176.169 176.600 0.098 0.000 1.050 97 K CA 0.773 57.127 56.287 0.111 0.000 0.966 97 K CB -0.893 31.651 32.500 0.072 0.000 0.759 97 K HN 0.218 nan 8.250 nan 0.000 0.454 98 P HA -0.153 nan 4.420 nan 0.000 0.224 98 P C 0.579 177.913 177.300 0.057 0.000 1.142 98 P CA 1.025 64.159 63.100 0.056 0.000 0.778 98 P CB 0.177 31.906 31.700 0.048 0.000 0.764 99 L N -3.488 117.803 121.223 0.114 0.000 2.616 99 L HA 0.294 4.634 4.340 -0.000 0.000 0.229 99 L C 1.944 178.749 176.870 -0.108 0.000 1.110 99 L CA 1.373 56.252 54.840 0.065 0.000 0.884 99 L CB -1.236 41.027 42.059 0.341 0.000 1.115 99 L HN 0.161 nan 8.230 nan 0.000 0.481 100 G N 0.046 108.849 108.800 0.005 0.000 2.383 100 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.229 100 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.229 100 G C 1.075 175.973 174.900 -0.002 0.000 1.089 100 G CA 0.385 45.455 45.100 -0.050 0.000 0.640 100 G HN 0.225 nan 8.290 nan 0.000 0.510 101 F N 0.941 120.878 119.950 -0.022 0.000 2.059 101 F HA -0.315 4.212 4.527 -0.000 0.000 0.284 101 F C 2.710 178.494 175.800 -0.027 0.000 1.047 101 F CA 2.261 60.244 58.000 -0.027 0.000 1.313 101 F CB -0.793 38.186 39.000 -0.036 0.000 0.995 101 F HN 0.337 nan 8.300 nan 0.000 0.490 102 L N -0.902 120.422 121.223 0.169 0.000 2.291 102 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 102 L C 0.946 177.841 176.870 0.041 0.000 1.120 102 L CA 0.552 55.443 54.840 0.084 0.000 0.799 102 L CB -0.892 41.208 42.059 0.069 0.000 0.925 102 L HN 0.030 nan 8.230 nan 0.000 0.446 103 T N 1.437 116.006 114.554 0.026 0.000 2.916 103 T HA 0.022 4.372 4.350 -0.000 0.000 0.303 103 T C 0.612 175.309 174.700 -0.005 0.000 1.025 103 T CA -0.090 62.011 62.100 0.002 0.000 1.142 103 T CB 0.720 69.578 68.868 -0.017 0.000 0.947 103 T HN 0.075 nan 8.240 nan 0.000 0.544 104 R N 3.471 123.968 120.500 -0.005 0.000 2.280 104 R HA 0.050 4.390 4.340 -0.000 0.000 0.326 104 R C -0.353 175.940 176.300 -0.012 0.000 1.080 104 R CA -0.495 55.600 56.100 -0.007 0.000 1.002 104 R CB 0.085 30.383 30.300 -0.004 0.000 1.136 104 R HN 0.693 nan 8.270 nan 0.000 0.509 105 D N 3.140 123.528 120.400 -0.020 0.000 2.570 105 D HA -0.098 4.542 4.640 -0.000 0.000 0.243 105 D C 0.309 176.600 176.300 -0.016 0.000 1.171 105 D CA 0.386 54.372 54.000 -0.023 0.000 0.879 105 D CB 0.899 41.679 40.800 -0.032 0.000 1.143 105 D HN 0.592 nan 8.370 nan 0.000 0.511 106 A N 5.397 128.209 122.820 -0.014 0.000 2.278 106 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 106 A C 0.982 178.560 177.584 -0.010 0.000 1.213 106 A CA -0.166 51.866 52.037 -0.010 0.000 0.840 106 A CB 0.116 19.111 19.000 -0.007 0.000 0.866 106 A HN 0.526 nan 8.150 nan 0.000 0.489 107 R N 0.290 120.781 120.500 -0.014 0.000 2.446 107 R HA 0.303 4.643 4.340 -0.000 0.000 0.314 107 R C -0.808 175.486 176.300 -0.011 0.000 1.003 107 R CA 0.178 56.269 56.100 -0.014 0.000 1.018 107 R CB 0.272 30.561 30.300 -0.019 0.000 0.945 107 R HN 0.178 nan 8.270 nan 0.000 0.419 108 V N 3.024 122.933 119.914 -0.008 0.000 3.126 108 V HA 0.245 4.365 4.120 -0.000 0.000 0.314 108 V C 0.227 176.317 176.094 -0.006 0.000 1.138 108 V CA -1.067 61.230 62.300 -0.005 0.000 1.034 108 V CB 2.360 34.182 31.823 -0.002 0.000 1.075 108 V HN 0.385 nan 8.190 nan 0.000 0.442 109 V N 1.529 121.441 119.914 -0.003 0.000 2.655 109 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 109 V C 0.464 176.556 176.094 -0.003 0.000 1.044 109 V CA 0.337 62.635 62.300 -0.003 0.000 1.095 109 V CB 0.986 32.809 31.823 -0.000 0.000 0.952 109 V HN 0.941 nan 8.190 nan 0.000 0.485 110 E N 5.302 125.500 120.200 -0.004 0.000 2.331 110 E HA 0.205 4.555 4.350 -0.000 0.000 0.272 110 E C 0.560 177.157 176.600 -0.004 0.000 1.036 110 E CA -0.695 55.701 56.400 -0.006 0.000 0.864 110 E CB 0.592 30.286 29.700 -0.010 0.000 1.035 110 E HN 0.560 nan 8.360 nan 0.000 0.408 111 R N 2.817 123.314 120.500 -0.006 0.000 2.924 111 R HA -0.030 4.310 4.340 -0.000 0.000 0.272 111 R C -0.436 175.861 176.300 -0.006 0.000 1.012 111 R CA 0.336 56.434 56.100 -0.003 0.000 1.171 111 R CB 0.497 30.794 30.300 -0.006 0.000 1.086 111 R HN 0.398 nan 8.270 nan 0.000 0.489 112 K N 3.294 123.696 120.400 0.003 0.000 2.419 112 K HA 0.155 4.475 4.320 -0.000 0.000 0.244 112 K C -1.030 175.567 176.600 -0.006 0.000 1.045 112 K CA -0.565 55.726 56.287 0.005 0.000 1.004 112 K CB 0.385 32.900 32.500 0.025 0.000 1.376 112 K HN 0.288 nan 8.250 nan 0.000 0.460 113 K N 2.854 123.218 120.400 -0.059 0.000 2.382 113 K HA 0.060 4.380 4.320 -0.000 0.000 0.275 113 K C 0.079 176.598 176.600 -0.135 0.000 1.009 113 K CA -0.152 56.038 56.287 -0.162 0.000 0.970 113 K CB -0.049 32.295 32.500 -0.260 0.000 0.934 113 K HN 0.346 nan 8.250 nan 0.000 0.479 114 Y N -0.589 119.707 120.300 -0.006 0.000 2.357 114 Y HA 0.387 4.937 4.550 -0.000 0.000 0.340 114 Y C 1.513 177.397 175.900 -0.026 0.000 1.260 114 Y CA -0.316 57.776 58.100 -0.014 0.000 1.425 114 Y CB 0.160 38.614 38.460 -0.011 0.000 1.326 114 Y HN 0.715 nan 8.280 nan 0.000 0.580 115 G N 0.857 109.764 108.800 0.177 0.000 2.336 115 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 115 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 115 G C -0.012 174.855 174.900 -0.056 0.000 1.053 115 G CA 0.223 45.367 45.100 0.072 0.000 0.625 115 G HN 0.677 nan 8.290 nan 0.000 0.511 116 K N 0.060 120.414 120.400 -0.077 0.000 2.207 116 K HA 0.560 4.880 4.320 -0.000 0.000 0.255 116 K C 0.656 177.215 176.600 -0.068 0.000 0.941 116 K CA -0.988 55.242 56.287 -0.095 0.000 0.825 116 K CB 1.385 33.850 32.500 -0.059 0.000 1.119 116 K HN 0.152 nan 8.250 nan 0.000 0.430 117 H N 1.644 120.722 119.070 0.013 0.000 2.422 117 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 117 H C -0.069 175.263 175.328 0.006 0.000 1.098 117 H CA 1.308 57.363 56.048 0.012 0.000 1.315 117 H CB 0.398 30.165 29.762 0.008 0.000 1.382 117 H HN 0.393 nan 8.280 nan 0.000 0.523 118 K N -1.348 119.122 120.400 0.117 0.000 3.429 118 K HA 0.393 4.713 4.320 -0.000 0.000 0.166 118 K C 0.227 176.843 176.600 0.025 0.000 1.079 118 K CA 0.475 56.799 56.287 0.062 0.000 0.750 118 K CB 1.529 34.061 32.500 0.053 0.000 0.883 118 K HN 0.127 nan 8.250 nan 0.000 0.549 119 A N 0.542 123.365 122.820 0.005 0.000 3.261 119 A HA -0.330 3.990 4.320 -0.000 0.000 0.240 119 A C 1.458 179.028 177.584 -0.023 0.000 0.644 119 A CA 2.015 54.041 52.037 -0.018 0.000 1.228 119 A CB -0.866 18.128 19.000 -0.011 0.000 1.281 119 A HN 0.504 nan 8.150 nan 0.000 0.685 120 R N -2.743 117.755 120.500 -0.004 0.000 3.059 120 R HA 0.176 4.516 4.340 -0.000 0.000 0.161 120 R C 0.786 177.097 176.300 0.017 0.000 0.758 120 R CA -0.156 55.943 56.100 -0.002 0.000 1.064 120 R CB -0.099 30.199 30.300 -0.003 0.000 1.538 120 R HN 0.353 nan 8.270 nan 0.000 0.574 121 R N 3.329 123.851 120.500 0.036 0.000 2.976 121 R HA 0.001 4.341 4.340 -0.000 0.000 0.354 121 R C -0.863 175.492 176.300 0.093 0.000 0.794 121 R CA 0.324 56.464 56.100 0.066 0.000 1.085 121 R CB -0.539 29.810 30.300 0.081 0.000 0.896 121 R HN 0.235 nan 8.270 nan 0.000 0.393 122 A N 7.688 130.547 122.820 0.065 0.000 2.322 122 A HA 0.490 4.810 4.320 -0.000 0.000 0.269 122 A C -1.911 175.726 177.584 0.089 0.000 1.094 122 A CA -1.286 50.778 52.037 0.045 0.000 0.807 122 A CB 0.302 19.329 19.000 0.047 0.000 1.047 122 A HN 0.610 nan 8.150 nan 0.000 0.487 123 P HA 0.185 nan 4.420 nan 0.000 0.272 123 P C -0.968 176.389 177.300 0.094 0.000 1.230 123 P CA -0.099 63.031 63.100 0.050 0.000 0.788 123 P CB 0.612 32.227 31.700 -0.142 0.000 0.949 124 Q N 1.124 120.969 119.800 0.075 0.000 2.257 124 Q HA 0.538 4.878 4.340 -0.000 0.000 0.262 124 Q C -1.153 174.838 176.000 -0.016 0.000 0.997 124 Q CA -0.849 54.910 55.803 -0.073 0.000 0.873 124 Q CB 1.259 29.907 28.738 -0.150 0.000 1.312 124 Q HN 0.523 nan 8.270 nan 0.000 0.450 125 Y N -0.941 119.372 120.300 0.021 0.000 2.562 125 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 125 Y C 0.381 176.289 175.900 0.013 0.000 1.025 125 Y CA -0.604 57.505 58.100 0.015 0.000 1.082 125 Y CB 1.360 39.825 38.460 0.009 0.000 1.264 125 Y HN 0.869 nan 8.280 nan 0.000 0.478 126 S N 0.916 116.715 115.700 0.164 0.000 2.574 126 S HA 0.211 4.681 4.470 -0.000 0.000 0.160 126 S C 0.186 174.873 174.600 0.145 0.000 1.125 126 S CA -0.192 58.062 58.200 0.090 0.000 1.836 126 S CB -0.494 62.746 63.200 0.065 0.000 0.514 126 S HN 0.492 nan 8.310 nan 0.000 0.411 127 K N 2.412 122.875 120.400 0.105 0.000 2.715 127 K HA 0.308 4.628 4.320 -0.000 0.000 0.248 127 K C 0.446 177.104 176.600 0.097 0.000 1.276 127 K CA -0.159 56.181 56.287 0.090 0.000 1.209 127 K CB -0.621 31.910 32.500 0.052 0.000 1.509 127 K HN 0.448 nan 8.250 nan 0.000 0.261 128 R N 0.000 120.599 120.500 0.165 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.135 56.100 0.058 0.000 0.921 128 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535