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 1vov_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 0.000 176.370 176.600 -0.384 0.000 1.382 2 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 2 E CB 0.000 29.590 29.700 -0.184 0.000 0.812 3 Q N 0.041 119.678 119.800 -0.272 0.000 2.651 3 Q HA 0.309 4.649 4.340 -0.000 0.000 0.224 3 Q C -0.464 175.304 176.000 -0.386 0.000 1.094 3 Q CA 0.764 56.437 55.803 -0.216 0.000 1.018 3 Q CB 0.005 28.726 28.738 -0.028 0.000 1.292 3 Q HN 0.275 nan 8.270 nan 0.000 0.588 4 Y N -0.988 119.371 120.300 0.099 0.000 2.730 4 Y HA 0.647 5.197 4.550 -0.000 0.000 0.325 4 Y C -0.578 175.546 175.900 0.374 0.000 1.132 4 Y CA -0.887 57.354 58.100 0.235 0.000 1.206 4 Y CB 1.077 39.649 38.460 0.186 0.000 1.390 4 Y HN 0.650 nan 8.280 nan 0.000 0.555 5 Y N -1.977 118.502 120.300 0.298 0.000 2.779 5 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 5 Y C -1.170 174.819 175.900 0.148 0.000 1.252 5 Y CA -1.879 56.346 58.100 0.209 0.000 1.072 5 Y CB 0.813 39.407 38.460 0.223 0.000 1.343 5 Y HN 0.733 nan 8.280 nan 0.000 0.450 6 G N 0.015 108.734 108.800 -0.135 0.000 2.569 6 G HA2 0.573 4.533 3.960 -0.000 0.000 0.300 6 G HA3 0.573 4.533 3.960 -0.000 0.000 0.300 6 G C -0.828 173.947 174.900 -0.207 0.000 1.269 6 G CA -0.312 44.634 45.100 -0.256 0.000 0.959 6 G HN 0.830 nan 8.290 nan 0.000 0.478 7 T N -0.526 113.919 114.554 -0.182 0.000 3.074 7 T HA 0.698 5.048 4.350 -0.000 0.000 0.182 7 T C 0.719 175.416 174.700 -0.005 0.000 0.747 7 T CA 0.521 62.587 62.100 -0.057 0.000 1.884 7 T CB 0.216 69.047 68.868 -0.062 0.000 2.388 7 T HN 1.890 nan 8.240 nan 0.000 0.421 8 G N 0.460 109.257 108.800 -0.006 0.000 2.307 8 G HA2 0.430 4.390 3.960 -0.000 0.000 0.348 8 G HA3 0.430 4.390 3.960 -0.000 0.000 0.348 8 G C -1.668 173.243 174.900 0.018 0.000 1.603 8 G CA -0.892 44.215 45.100 0.013 0.000 0.961 8 G HN 0.531 nan 8.290 nan 0.000 0.686 9 R N 0.105 120.618 120.500 0.022 0.000 2.629 9 R HA 0.827 5.167 4.340 -0.000 0.000 0.266 9 R C -1.589 174.728 176.300 0.028 0.000 1.051 9 R CA -1.068 55.046 56.100 0.024 0.000 0.895 9 R CB 1.998 32.308 30.300 0.017 0.000 1.246 9 R HN 1.016 nan 8.270 nan 0.000 0.459 10 R N 2.746 123.264 120.500 0.029 0.000 3.270 10 R HA 0.114 4.454 4.340 -0.000 0.000 0.299 10 R C -1.854 174.462 176.300 0.027 0.000 1.188 10 R CA -0.175 55.942 56.100 0.029 0.000 1.090 10 R CB 0.190 30.512 30.300 0.037 0.000 1.329 10 R HN 0.801 nan 8.270 nan 0.000 0.381 11 K N 3.653 124.066 120.400 0.021 0.000 3.974 11 K HA -0.235 4.085 4.320 -0.000 0.000 0.280 11 K C -0.687 175.926 176.600 0.022 0.000 0.949 11 K CA 1.454 57.753 56.287 0.019 0.000 0.817 11 K CB -0.764 31.747 32.500 0.019 0.000 1.535 11 K HN 0.937 nan 8.250 nan 0.000 0.444 12 E N -1.705 118.508 120.200 0.021 0.000 2.297 12 E HA -0.270 4.080 4.350 -0.000 0.000 0.228 12 E C -1.180 175.437 176.600 0.027 0.000 1.213 12 E CA 0.827 57.241 56.400 0.023 0.000 0.712 12 E CB -1.032 28.680 29.700 0.021 0.000 1.202 12 E HN 0.602 nan 8.360 nan 0.000 0.376 13 A N 0.888 123.726 122.820 0.030 0.000 2.679 13 A HA 0.525 4.845 4.320 -0.000 0.000 0.288 13 A C -0.185 177.421 177.584 0.036 0.000 1.160 13 A CA -0.489 51.570 52.037 0.036 0.000 0.763 13 A CB 1.092 20.117 19.000 0.041 0.000 1.270 13 A HN 0.121 nan 8.150 nan 0.000 0.417 14 V N 0.413 120.348 119.914 0.035 0.000 3.295 14 V HA 0.869 4.989 4.120 -0.000 0.000 0.308 14 V C 0.717 176.832 176.094 0.036 0.000 1.068 14 V CA 0.057 62.377 62.300 0.033 0.000 1.062 14 V CB 1.588 33.430 31.823 0.032 0.000 1.162 14 V HN 1.613 nan 8.190 nan 0.000 0.456 15 A N 1.645 124.484 122.820 0.032 0.000 2.538 15 A HA 0.493 4.813 4.320 -0.000 0.000 0.293 15 A C -0.477 177.124 177.584 0.028 0.000 1.065 15 A CA -0.743 51.311 52.037 0.028 0.000 0.936 15 A CB 0.717 19.735 19.000 0.031 0.000 1.481 15 A HN 0.718 nan 8.150 nan 0.000 0.394 16 R N 0.768 121.282 120.500 0.023 0.000 2.438 16 R HA 0.484 4.824 4.340 -0.000 0.000 0.287 16 R C -0.743 175.569 176.300 0.020 0.000 1.077 16 R CA -0.166 55.933 56.100 -0.002 0.000 1.034 16 R CB 1.237 31.465 30.300 -0.120 0.000 0.993 16 R HN 0.360 nan 8.270 nan 0.000 0.459 17 V N 5.187 125.155 119.914 0.090 0.000 2.454 17 V HA 0.160 4.280 4.120 -0.000 0.000 0.267 17 V C -0.577 175.685 176.094 0.281 0.000 0.993 17 V CA -0.564 61.857 62.300 0.202 0.000 0.836 17 V CB 0.526 32.450 31.823 0.168 0.000 1.055 17 V HN 0.699 nan 8.190 nan 0.000 0.452 18 F N 5.084 125.232 119.950 0.329 0.000 2.677 18 F HA 0.259 4.786 4.527 -0.000 0.000 0.358 18 F C 0.999 176.885 175.800 0.142 0.000 1.266 18 F CA -0.559 57.405 58.000 -0.059 0.000 1.262 18 F CB -0.073 38.677 39.000 -0.417 0.000 1.684 18 F HN 0.426 nan 8.300 nan 0.000 0.671 19 L N 1.574 123.053 121.223 0.427 0.000 2.540 19 L HA 0.298 4.638 4.340 -0.000 0.000 0.276 19 L C 0.126 177.245 176.870 0.415 0.000 1.212 19 L CA 0.181 55.310 54.840 0.482 0.000 0.893 19 L CB 0.184 42.580 42.059 0.560 0.000 1.138 19 L HN 0.383 nan 8.230 nan 0.000 0.491 20 R N 2.404 122.907 120.500 0.004 0.000 2.725 20 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 20 R C -2.562 172.913 176.300 -1.375 0.000 0.987 20 R CA -2.077 53.712 56.100 -0.519 0.000 0.901 20 R CB 2.124 32.275 30.300 -0.248 0.000 1.207 20 R HN 0.382 nan 8.270 nan 0.000 0.463 21 P HA 0.029 nan 4.420 nan 0.000 0.271 21 P C -0.054 176.920 177.300 -0.542 0.000 1.228 21 P CA 0.553 62.966 63.100 -1.145 0.000 0.797 21 P CB 0.502 31.912 31.700 -0.483 0.000 0.914 22 G N -0.185 108.463 108.800 -0.253 0.000 2.357 22 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.289 22 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.289 22 G C 0.494 175.388 174.900 -0.009 0.000 1.302 22 G CA -0.042 44.992 45.100 -0.110 0.000 0.936 22 G HN 0.519 nan 8.290 nan 0.000 0.513 23 N N 0.034 118.737 118.700 0.005 0.000 2.002 23 N HA 0.008 4.748 4.740 -0.000 0.000 0.199 23 N C 1.676 177.226 175.510 0.067 0.000 1.067 23 N CA 4.034 57.105 53.050 0.035 0.000 0.870 23 N CB -0.395 38.108 38.487 0.026 0.000 1.073 23 N HN 1.758 nan 8.380 nan 0.000 0.432 24 G N -0.055 108.787 108.800 0.070 0.000 4.359 24 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.184 24 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.184 24 G C -0.549 174.401 174.900 0.084 0.000 1.095 24 G CA 0.397 45.555 45.100 0.096 0.000 0.970 24 G HN 0.671 nan 8.290 nan 0.000 0.317 25 K N 0.834 121.271 120.400 0.062 0.000 2.402 25 K HA 0.475 4.795 4.320 -0.000 0.000 0.265 25 K C -0.428 176.209 176.600 0.062 0.000 0.978 25 K CA 0.064 56.386 56.287 0.060 0.000 0.913 25 K CB 0.953 33.489 32.500 0.059 0.000 0.954 25 K HN 0.409 nan 8.250 nan 0.000 0.511 26 V N 0.324 120.277 119.914 0.064 0.000 2.971 26 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 26 V C -0.650 175.473 176.094 0.047 0.000 1.130 26 V CA -1.103 61.231 62.300 0.057 0.000 0.964 26 V CB 2.210 34.071 31.823 0.063 0.000 1.029 26 V HN 0.999 nan 8.190 nan 0.000 0.427 27 T N 2.073 116.639 114.554 0.020 0.000 2.922 27 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 27 T C -0.182 174.477 174.700 -0.069 0.000 1.005 27 T CA -0.417 61.676 62.100 -0.013 0.000 1.061 27 T CB 1.708 70.564 68.868 -0.022 0.000 1.007 27 T HN 0.435 nan 8.240 nan 0.000 0.502 28 V N 3.772 123.612 119.914 -0.123 0.000 2.259 28 V HA 0.218 4.338 4.120 -0.000 0.000 0.267 28 V C 0.233 176.159 176.094 -0.281 0.000 1.051 28 V CA -0.709 61.463 62.300 -0.213 0.000 0.830 28 V CB -0.431 31.252 31.823 -0.233 0.000 1.080 28 V HN 0.993 nan 8.190 nan 0.000 0.467 29 N N 3.441 122.009 118.700 -0.221 0.000 2.690 29 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 29 N C 1.059 176.480 175.510 -0.148 0.000 1.125 29 N CA 1.758 54.708 53.050 -0.166 0.000 0.794 29 N CB -1.082 37.296 38.487 -0.182 0.000 1.152 29 N HN 1.175 nan 8.380 nan 0.000 0.571 30 G N -1.783 106.926 108.800 -0.153 0.000 2.273 30 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.162 30 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.162 30 G C -0.441 174.364 174.900 -0.157 0.000 1.006 30 G CA -0.078 44.947 45.100 -0.125 0.000 0.704 30 G HN 0.367 nan 8.290 nan 0.000 0.487 31 Q N 1.355 121.012 119.800 -0.237 0.000 2.891 31 Q HA 0.246 4.586 4.340 -0.000 0.000 0.242 31 Q C -1.101 174.828 176.000 -0.118 0.000 0.959 31 Q CA -0.745 54.918 55.803 -0.233 0.000 0.707 31 Q CB 1.605 30.022 28.738 -0.535 0.000 1.283 31 Q HN 0.368 nan 8.270 nan 0.000 0.480 32 D N 0.806 121.192 120.400 -0.024 0.000 2.478 32 D HA -0.102 4.538 4.640 -0.000 0.000 0.234 32 D C 0.498 176.877 176.300 0.132 0.000 1.154 32 D CA 0.336 54.368 54.000 0.054 0.000 0.874 32 D CB 0.670 41.507 40.800 0.062 0.000 1.198 32 D HN 0.405 nan 8.370 nan 0.000 0.455 33 F N 3.441 123.411 119.950 0.033 0.000 2.154 33 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 33 F C 1.951 177.801 175.800 0.084 0.000 1.087 33 F CA 1.494 59.532 58.000 0.062 0.000 1.274 33 F CB -0.019 39.017 39.000 0.060 0.000 1.009 33 F HN 0.420 nan 8.300 nan 0.000 0.485 34 N N 0.142 118.992 118.700 0.252 0.000 2.443 34 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 34 N C 1.030 176.579 175.510 0.064 0.000 1.037 34 N CA 1.309 54.453 53.050 0.157 0.000 0.896 34 N CB -0.166 38.401 38.487 0.134 0.000 0.959 34 N HN 0.444 nan 8.380 nan 0.000 0.442 35 E N -1.603 118.628 120.200 0.052 0.000 2.846 35 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 35 E C -0.162 176.486 176.600 0.079 0.000 0.975 35 E CA -0.302 56.123 56.400 0.041 0.000 1.211 35 E CB 0.244 29.965 29.700 0.034 0.000 1.052 35 E HN 0.144 nan 8.360 nan 0.000 0.487 36 Y N -0.359 119.852 120.300 -0.148 0.000 3.131 36 Y HA 0.389 4.939 4.550 -0.000 0.000 0.163 36 Y C -0.598 175.223 175.900 -0.131 0.000 0.886 36 Y CA -0.696 57.299 58.100 -0.176 0.000 1.800 36 Y CB 0.024 38.300 38.460 -0.306 0.000 1.321 36 Y HN -0.129 nan 8.280 nan 0.000 0.387 37 F N 4.185 123.678 119.950 -0.762 0.000 2.552 37 F HA 0.047 4.574 4.527 -0.000 0.000 0.342 37 F C 0.789 176.145 175.800 -0.740 0.000 1.257 37 F CA -0.049 57.388 58.000 -0.938 0.000 1.058 37 F CB -0.115 38.186 39.000 -1.166 0.000 1.288 37 F HN 0.284 nan 8.300 nan 0.000 0.627 38 Q N 3.811 123.469 119.800 -0.235 0.000 2.426 38 Q HA 0.026 4.366 4.340 -0.000 0.000 0.253 38 Q C 1.243 177.157 176.000 -0.144 0.000 1.313 38 Q CA 0.474 56.181 55.803 -0.159 0.000 0.902 38 Q CB -0.038 28.645 28.738 -0.092 0.000 1.563 38 Q HN 0.931 nan 8.270 nan 0.000 0.517 39 G N 4.106 112.832 108.800 -0.122 0.000 2.380 39 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 39 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 39 G C 0.218 175.115 174.900 -0.005 0.000 0.989 39 G CA 0.209 45.314 45.100 0.008 0.000 0.836 39 G HN 0.667 nan 8.290 nan 0.000 0.511 40 L N 0.317 121.482 121.223 -0.096 0.000 2.791 40 L HA -0.033 4.307 4.340 -0.000 0.000 0.276 40 L C 2.338 179.200 176.870 -0.014 0.000 1.136 40 L CA -0.073 54.687 54.840 -0.133 0.000 1.008 40 L CB -0.127 41.714 42.059 -0.364 0.000 1.348 40 L HN 0.097 nan 8.230 nan 0.000 0.476 41 V N 3.625 123.527 119.914 -0.020 0.000 2.256 41 V HA -0.429 3.691 4.120 -0.000 0.000 0.256 41 V C 2.504 178.609 176.094 0.019 0.000 1.060 41 V CA 2.152 64.455 62.300 0.005 0.000 1.081 41 V CB -0.659 31.154 31.823 -0.016 0.000 0.709 41 V HN 0.874 nan 8.190 nan 0.000 0.471 42 R N 0.403 120.897 120.500 -0.010 0.000 2.070 42 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 42 R C 2.488 178.805 176.300 0.028 0.000 1.137 42 R CA 1.736 57.835 56.100 -0.001 0.000 0.945 42 R CB -1.621 28.666 30.300 -0.022 0.000 0.845 42 R HN 0.614 nan 8.270 nan 0.000 0.430 43 A N 1.372 124.208 122.820 0.026 0.000 1.929 43 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 43 A C 2.550 180.278 177.584 0.242 0.000 1.211 43 A CA 2.643 54.779 52.037 0.165 0.000 0.657 43 A CB -1.000 18.063 19.000 0.105 0.000 0.827 43 A HN 0.148 nan 8.150 nan 0.000 0.462 44 V N -0.319 119.745 119.914 0.251 0.000 2.282 44 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 44 V C 2.969 178.967 176.094 -0.160 0.000 1.057 44 V CA 2.149 64.400 62.300 -0.082 0.000 1.032 44 V CB -1.650 30.215 31.823 0.070 0.000 0.645 44 V HN 0.692 nan 8.190 nan 0.000 0.447 45 A N 0.341 123.122 122.820 -0.065 0.000 2.093 45 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 45 A C 2.431 179.951 177.584 -0.106 0.000 1.162 45 A CA 2.100 54.083 52.037 -0.090 0.000 0.655 45 A CB -0.888 18.078 19.000 -0.056 0.000 0.805 45 A HN 0.766 nan 8.150 nan 0.000 0.461 46 A N 0.005 122.779 122.820 -0.078 0.000 2.067 46 A HA -0.127 4.193 4.320 -0.000 0.000 0.224 46 A C 1.730 179.265 177.584 -0.082 0.000 1.172 46 A CA 1.724 53.729 52.037 -0.053 0.000 0.662 46 A CB -0.798 18.192 19.000 -0.017 0.000 0.814 46 A HN 1.313 nan 8.150 nan 0.000 0.468 47 L N -4.726 116.419 121.223 -0.130 0.000 3.141 47 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 47 L C 0.919 177.710 176.870 -0.131 0.000 1.281 47 L CA -0.020 54.751 54.840 -0.115 0.000 1.037 47 L CB 0.310 42.297 42.059 -0.121 0.000 1.407 47 L HN -0.014 nan 8.230 nan 0.000 0.566 48 E N 2.182 122.280 120.200 -0.170 0.000 2.108 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.203 48 E C -0.512 175.979 176.600 -0.181 0.000 1.022 48 E CA 2.639 58.907 56.400 -0.220 0.000 0.823 48 E CB -0.934 28.532 29.700 -0.390 0.000 0.744 48 E HN 0.549 nan 8.360 nan 0.000 0.456 49 P HA -0.166 nan 4.420 nan 0.000 0.216 49 P C 1.455 178.703 177.300 -0.087 0.000 1.153 49 P CA 1.166 64.202 63.100 -0.108 0.000 0.848 49 P CB -0.026 31.631 31.700 -0.071 0.000 0.787 50 L N -0.839 120.341 121.223 -0.072 0.000 2.081 50 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 50 L C 2.957 179.792 176.870 -0.058 0.000 1.080 50 L CA 1.754 56.563 54.840 -0.051 0.000 0.754 50 L CB -0.595 41.440 42.059 -0.041 0.000 0.893 50 L HN -0.079 nan 8.230 nan 0.000 0.433 51 R N -0.541 119.913 120.500 -0.076 0.000 2.075 51 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 51 R C 2.345 178.603 176.300 -0.070 0.000 1.126 51 R CA 1.318 57.376 56.100 -0.070 0.000 0.963 51 R CB -0.562 29.688 30.300 -0.083 0.000 0.858 51 R HN 0.366 nan 8.270 nan 0.000 0.435 52 A N 0.650 123.419 122.820 -0.085 0.000 1.825 52 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 52 A C 2.185 179.716 177.584 -0.089 0.000 1.206 52 A CA 1.686 53.673 52.037 -0.083 0.000 0.609 52 A CB -1.075 17.871 19.000 -0.091 0.000 0.851 52 A HN 0.206 nan 8.150 nan 0.000 0.445 53 V N -2.299 117.549 119.914 -0.109 0.000 3.140 53 V HA -0.127 3.993 4.120 -0.000 0.000 0.269 53 V C 0.262 176.292 176.094 -0.107 0.000 1.149 53 V CA 1.676 63.886 62.300 -0.150 0.000 1.162 53 V CB -1.363 30.345 31.823 -0.192 0.000 0.756 53 V HN 0.637 nan 8.190 nan 0.000 0.523 54 D N -0.879 119.480 120.400 -0.068 0.000 2.983 54 D HA -0.265 4.375 4.640 -0.000 0.000 0.225 54 D C 1.116 177.408 176.300 -0.013 0.000 1.174 54 D CA 1.231 55.208 54.000 -0.038 0.000 0.831 54 D CB -1.303 39.476 40.800 -0.035 0.000 1.104 54 D HN 0.840 nan 8.370 nan 0.000 0.421 55 A N 0.107 122.920 122.820 -0.011 0.000 3.051 55 A HA 0.388 4.708 4.320 -0.000 0.000 0.187 55 A C 1.943 179.554 177.584 0.045 0.000 1.690 55 A CA 1.235 53.291 52.037 0.032 0.000 0.677 55 A CB -0.404 18.619 19.000 0.039 0.000 1.164 55 A HN 0.433 nan 8.150 nan 0.000 0.473 56 L N -2.534 118.722 121.223 0.054 0.000 3.783 56 L HA -0.282 4.058 4.340 -0.000 0.000 0.053 56 L C 1.230 178.156 176.870 0.094 0.000 4.185 56 L CA 1.410 56.287 54.840 0.062 0.000 0.841 56 L CB -1.466 40.608 42.059 0.025 0.000 3.418 56 L HN 0.883 nan 8.230 nan 0.000 0.835 57 G N -0.223 108.620 108.800 0.072 0.000 2.789 57 G HA2 0.265 4.225 3.960 -0.000 0.000 0.281 57 G HA3 0.265 4.225 3.960 -0.000 0.000 0.281 57 G C 0.652 175.614 174.900 0.103 0.000 0.708 57 G CA 0.700 45.846 45.100 0.078 0.000 2.067 57 G HN 0.584 nan 8.290 nan 0.000 0.554 58 R N 0.360 120.952 120.500 0.154 0.000 2.357 58 R HA 0.115 4.455 4.340 -0.000 0.000 0.094 58 R C -0.448 176.055 176.300 0.337 0.000 0.858 58 R CA -0.175 56.048 56.100 0.204 0.000 2.620 58 R CB 0.191 30.608 30.300 0.194 0.000 1.431 58 R HN 0.390 nan 8.270 nan 0.000 0.514 59 F N 0.685 120.673 119.950 0.063 0.000 3.124 59 F HA 0.537 5.064 4.527 -0.000 0.000 0.280 59 F C -0.932 174.896 175.800 0.047 0.000 1.519 59 F CA -0.448 57.586 58.000 0.056 0.000 0.994 59 F CB 1.223 40.266 39.000 0.071 0.000 1.823 59 F HN -0.175 nan 8.300 nan 0.000 0.390 60 D N 0.390 120.877 120.400 0.146 0.000 2.369 60 D HA 0.327 4.967 4.640 -0.000 0.000 0.185 60 D C -0.684 175.684 176.300 0.112 0.000 1.253 60 D CA -0.005 54.033 54.000 0.063 0.000 1.107 60 D CB 0.989 41.761 40.800 -0.048 0.000 1.588 60 D HN 0.620 nan 8.370 nan 0.000 0.561 61 A N 1.675 124.619 122.820 0.207 0.000 2.238 61 A HA 0.381 4.701 4.320 -0.000 0.000 0.276 61 A C -0.391 177.338 177.584 0.241 0.000 1.464 61 A CA 0.402 52.588 52.037 0.249 0.000 0.835 61 A CB 0.210 19.337 19.000 0.213 0.000 1.277 61 A HN 0.544 nan 8.150 nan 0.000 0.534 62 Y N -1.668 118.701 120.300 0.115 0.000 2.470 62 Y HA 0.649 5.199 4.550 -0.000 0.000 0.341 62 Y C -1.238 174.701 175.900 0.064 0.000 1.021 62 Y CA -1.230 56.926 58.100 0.094 0.000 1.025 62 Y CB 1.361 39.921 38.460 0.166 0.000 1.266 62 Y HN 0.479 nan 8.280 nan 0.000 0.448 63 I N 5.782 125.910 120.570 -0.737 0.000 2.447 63 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 63 I C -1.062 174.628 176.117 -0.711 0.000 1.023 63 I CA -0.539 60.410 61.300 -0.586 0.000 1.083 63 I CB 2.261 40.114 38.000 -0.244 0.000 1.245 63 I HN 0.718 nan 8.210 nan 0.000 0.434 64 T N 4.678 118.918 114.554 -0.523 0.000 4.009 64 T HA 0.142 4.492 4.350 -0.000 0.000 0.323 64 T C -0.794 173.839 174.700 -0.111 0.000 0.760 64 T CA -0.294 61.638 62.100 -0.280 0.000 0.987 64 T CB 1.492 70.240 68.868 -0.200 0.000 1.070 64 T HN 0.281 nan 8.240 nan 0.000 0.471 65 V N 3.531 123.414 119.914 -0.051 0.000 2.743 65 V HA 0.874 4.994 4.120 -0.000 0.000 0.301 65 V C -0.120 175.992 176.094 0.030 0.000 1.057 65 V CA -0.337 61.969 62.300 0.010 0.000 1.006 65 V CB 1.482 33.337 31.823 0.053 0.000 1.024 65 V HN 0.771 nan 8.190 nan 0.000 0.473 66 R N 3.479 124.003 120.500 0.040 0.000 2.707 66 R HA 0.600 4.940 4.340 -0.000 0.000 0.272 66 R C -0.271 176.056 176.300 0.044 0.000 1.011 66 R CA 0.439 56.565 56.100 0.043 0.000 0.893 66 R CB 1.670 31.996 30.300 0.043 0.000 1.233 66 R HN 1.632 nan 8.270 nan 0.000 0.464 67 G N 0.788 109.614 108.800 0.043 0.000 2.819 67 G HA2 0.197 4.157 3.960 -0.000 0.000 0.682 67 G HA3 0.197 4.157 3.960 -0.000 0.000 0.682 67 G C 0.371 175.296 174.900 0.042 0.000 1.481 67 G CA 0.049 45.172 45.100 0.039 0.000 0.904 67 G HN 1.508 nan 8.290 nan 0.000 0.563 68 G N -0.667 108.155 108.800 0.036 0.000 2.726 68 G HA2 0.421 4.381 3.960 -0.000 0.000 0.261 68 G HA3 0.421 4.381 3.960 -0.000 0.000 0.261 68 G C 1.093 176.017 174.900 0.039 0.000 1.352 68 G CA 0.805 45.926 45.100 0.035 0.000 0.906 68 G HN 2.546 nan 8.290 nan 0.000 0.566 69 G N -1.157 107.664 108.800 0.036 0.000 2.420 69 G HA2 0.524 4.484 3.960 -0.000 0.000 0.284 69 G HA3 0.524 4.484 3.960 -0.000 0.000 0.284 69 G C 0.916 175.845 174.900 0.047 0.000 1.177 69 G CA 0.372 45.493 45.100 0.036 0.000 0.841 69 G HN 0.799 nan 8.290 nan 0.000 0.527 70 K N 0.698 121.132 120.400 0.056 0.000 2.127 70 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 70 K C 2.782 179.414 176.600 0.054 0.000 1.047 70 K CA 1.811 58.147 56.287 0.081 0.000 0.927 70 K CB -0.051 32.497 32.500 0.080 0.000 0.716 70 K HN 0.461 nan 8.250 nan 0.000 0.450 71 S N -0.028 115.681 115.700 0.016 0.000 2.356 71 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 71 S C 1.900 176.518 174.600 0.030 0.000 1.032 71 S CA 1.531 59.734 58.200 0.006 0.000 1.005 71 S CB -0.289 62.907 63.200 -0.007 0.000 0.867 71 S HN 0.479 nan 8.310 nan 0.000 0.449 72 G N -0.293 108.526 108.800 0.033 0.000 2.956 72 G HA2 0.098 4.058 3.960 -0.000 0.000 0.207 72 G HA3 0.098 4.058 3.960 -0.000 0.000 0.207 72 G C 1.235 176.165 174.900 0.050 0.000 1.162 72 G CA -0.039 45.083 45.100 0.037 0.000 0.796 72 G HN 0.581 nan 8.290 nan 0.000 0.527 73 Q N -0.689 119.150 119.800 0.066 0.000 2.390 73 Q HA 0.242 4.582 4.340 -0.000 0.000 0.216 73 Q C 2.304 178.365 176.000 0.102 0.000 0.916 73 Q CA -0.030 55.824 55.803 0.084 0.000 0.911 73 Q CB 0.209 29.011 28.738 0.106 0.000 1.035 73 Q HN 0.495 nan 8.270 nan 0.000 0.541 74 I N 1.897 122.536 120.570 0.116 0.000 2.614 74 I HA -0.226 3.944 4.170 -0.000 0.000 0.258 74 I C 0.972 177.141 176.117 0.087 0.000 1.189 74 I CA 0.899 62.279 61.300 0.133 0.000 1.462 74 I CB -0.172 37.906 38.000 0.130 0.000 1.092 74 I HN 0.152 nan 8.210 nan 0.000 0.442 75 D N 1.484 121.926 120.400 0.071 0.000 2.333 75 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 75 D C 1.650 177.984 176.300 0.058 0.000 0.984 75 D CA 0.496 54.535 54.000 0.064 0.000 0.873 75 D CB 0.030 40.866 40.800 0.061 0.000 0.935 75 D HN 0.258 nan 8.370 nan 0.000 0.521 76 A N 0.664 123.517 122.820 0.056 0.000 2.604 76 A HA 0.230 4.550 4.320 -0.000 0.000 0.248 76 A C 1.438 179.049 177.584 0.044 0.000 1.466 76 A CA 0.052 52.117 52.037 0.046 0.000 1.222 76 A CB -1.006 18.021 19.000 0.045 0.000 0.945 76 A HN 0.181 nan 8.150 nan 0.000 0.600 77 I N -1.636 118.962 120.570 0.046 0.000 4.033 77 I HA 0.027 4.197 4.170 -0.000 0.000 0.296 77 I C 1.377 177.514 176.117 0.034 0.000 1.210 77 I CA -0.056 61.267 61.300 0.040 0.000 1.341 77 I CB -0.018 38.005 38.000 0.038 0.000 1.369 77 I HN 0.033 nan 8.210 nan 0.000 0.453 78 K N 1.580 122.004 120.400 0.040 0.000 2.442 78 K HA -0.032 4.288 4.320 -0.000 0.000 0.199 78 K C 1.794 178.420 176.600 0.043 0.000 1.044 78 K CA 1.060 57.374 56.287 0.045 0.000 0.941 78 K CB -0.167 32.383 32.500 0.083 0.000 0.759 78 K HN 0.298 nan 8.250 nan 0.000 0.472 79 L N -0.304 120.940 121.223 0.034 0.000 2.121 79 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 79 L C 2.460 179.334 176.870 0.006 0.000 1.077 79 L CA 1.777 56.629 54.840 0.021 0.000 0.766 79 L CB -1.827 40.241 42.059 0.016 0.000 0.931 79 L HN 0.208 nan 8.230 nan 0.000 0.452 80 G N 0.373 109.177 108.800 0.006 0.000 2.442 80 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 80 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 80 G C 1.731 176.638 174.900 0.010 0.000 1.141 80 G CA 0.794 45.889 45.100 -0.007 0.000 0.763 80 G HN 0.270 nan 8.290 nan 0.000 0.554 81 I N 1.470 122.056 120.570 0.026 0.000 2.053 81 I HA -0.315 3.855 4.170 -0.000 0.000 0.236 81 I C 3.315 179.449 176.117 0.029 0.000 1.038 81 I CA 1.533 62.852 61.300 0.031 0.000 1.304 81 I CB -0.419 37.594 38.000 0.023 0.000 1.023 81 I HN 0.252 nan 8.210 nan 0.000 0.395 82 A N 0.321 123.155 122.820 0.023 0.000 1.978 82 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 82 A C 2.125 179.714 177.584 0.008 0.000 1.170 82 A CA 1.357 53.407 52.037 0.022 0.000 0.636 82 A CB -0.519 18.494 19.000 0.021 0.000 0.810 82 A HN 0.337 nan 8.150 nan 0.000 0.448 83 R N -0.842 119.652 120.500 -0.010 0.000 2.328 83 R HA 0.223 4.563 4.340 -0.000 0.000 0.206 83 R C 1.089 177.365 176.300 -0.040 0.000 0.990 83 R CA 0.816 56.890 56.100 -0.043 0.000 1.085 83 R CB -0.361 29.889 30.300 -0.083 0.000 0.998 83 R HN 0.592 nan 8.270 nan 0.000 0.484 84 A N 0.031 122.859 122.820 0.012 0.000 1.749 84 A HA 0.056 4.376 4.320 -0.000 0.000 0.187 84 A C 1.583 179.214 177.584 0.079 0.000 1.742 84 A CA -0.324 51.752 52.037 0.064 0.000 1.133 84 A CB -0.518 18.537 19.000 0.092 0.000 0.996 84 A HN 0.192 nan 8.150 nan 0.000 0.585 85 L N 0.912 122.176 121.223 0.069 0.000 2.129 85 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 85 L C 1.534 178.457 176.870 0.088 0.000 1.087 85 L CA 2.238 57.139 54.840 0.102 0.000 0.757 85 L CB -0.030 42.101 42.059 0.120 0.000 0.896 85 L HN 0.201 nan 8.230 nan 0.000 0.434 86 V N -0.719 119.228 119.914 0.054 0.000 3.608 86 V HA -0.012 4.108 4.120 -0.000 0.000 0.269 86 V C 2.024 178.098 176.094 -0.034 0.000 1.245 86 V CA 0.718 63.032 62.300 0.022 0.000 1.138 86 V CB -0.082 31.756 31.823 0.025 0.000 0.841 86 V HN 0.500 nan 8.190 nan 0.000 0.451 87 Q N -0.507 119.278 119.800 -0.026 0.000 2.019 87 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 87 Q C 2.239 178.163 176.000 -0.126 0.000 0.981 87 Q CA 1.279 57.040 55.803 -0.070 0.000 0.832 87 Q CB -0.356 28.364 28.738 -0.030 0.000 0.902 87 Q HN 0.578 nan 8.270 nan 0.000 0.461 88 Y N 2.062 122.247 120.300 -0.191 0.000 2.069 88 Y HA -0.195 4.355 4.550 -0.000 0.000 0.278 88 Y C 0.185 175.947 175.900 -0.230 0.000 1.175 88 Y CA 1.451 59.425 58.100 -0.208 0.000 1.134 88 Y CB -0.239 38.195 38.460 -0.043 0.000 0.965 88 Y HN 0.025 nan 8.280 nan 0.000 0.498 89 N N 2.054 120.488 118.700 -0.443 0.000 2.699 89 N HA 0.188 4.928 4.740 -0.000 0.000 0.232 89 N C -2.018 173.291 175.510 -0.336 0.000 1.027 89 N CA -1.694 50.959 53.050 -0.662 0.000 0.920 89 N CB 1.188 39.021 38.487 -1.091 0.000 1.148 89 N HN 0.210 nan 8.380 nan 0.000 0.509 90 P HA -0.156 nan 4.420 nan 0.000 0.216 90 P C 0.672 177.929 177.300 -0.071 0.000 1.153 90 P CA 1.147 64.165 63.100 -0.136 0.000 0.848 90 P CB 0.491 32.109 31.700 -0.136 0.000 0.787 91 D N -0.870 119.476 120.400 -0.090 0.000 2.263 91 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 91 D C 1.185 177.583 176.300 0.165 0.000 0.971 91 D CA 0.526 54.532 54.000 0.012 0.000 0.867 91 D CB -0.825 39.973 40.800 -0.003 0.000 0.929 91 D HN 0.269 nan 8.370 nan 0.000 0.492 92 Y N -0.235 120.019 120.300 -0.077 0.000 2.544 92 Y HA 0.081 4.631 4.550 -0.000 0.000 0.356 92 Y C 1.988 177.862 175.900 -0.043 0.000 1.173 92 Y CA -0.525 57.539 58.100 -0.060 0.000 1.318 92 Y CB 0.104 38.523 38.460 -0.068 0.000 1.207 92 Y HN -0.054 nan 8.280 nan 0.000 0.490 93 R N -0.278 120.282 120.500 0.101 0.000 2.206 93 R HA 0.043 4.383 4.340 -0.000 0.000 0.198 93 R C 2.315 178.629 176.300 0.023 0.000 0.986 93 R CA 0.790 56.917 56.100 0.046 0.000 1.029 93 R CB 0.062 30.378 30.300 0.025 0.000 0.966 93 R HN 0.346 nan 8.270 nan 0.000 0.487 94 A N 1.652 124.484 122.820 0.020 0.000 1.883 94 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 94 A C 1.540 179.118 177.584 -0.010 0.000 1.186 94 A CA 1.419 53.458 52.037 0.003 0.000 0.624 94 A CB -0.178 18.823 19.000 0.002 0.000 0.822 94 A HN 0.115 nan 8.150 nan 0.000 0.444 95 K N -0.517 119.864 120.400 -0.032 0.000 2.525 95 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 95 K C 1.503 178.086 176.600 -0.028 0.000 1.029 95 K CA 0.314 56.572 56.287 -0.048 0.000 1.029 95 K CB -0.414 32.024 32.500 -0.104 0.000 0.814 95 K HN 0.459 nan 8.250 nan 0.000 0.503 96 L N 1.500 122.717 121.223 -0.009 0.000 2.068 96 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 96 L C 1.921 178.809 176.870 0.030 0.000 1.076 96 L CA 1.684 56.531 54.840 0.012 0.000 0.753 96 L CB -0.207 41.865 42.059 0.021 0.000 0.910 96 L HN -0.139 nan 8.230 nan 0.000 0.439 97 K N 0.113 120.527 120.400 0.022 0.000 2.074 97 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 97 K C 0.065 176.686 176.600 0.034 0.000 1.048 97 K CA 1.812 58.114 56.287 0.024 0.000 0.926 97 K CB -1.857 30.650 32.500 0.011 0.000 0.713 97 K HN 0.345 nan 8.250 nan 0.000 0.444 98 P HA -0.158 nan 4.420 nan 0.000 0.218 98 P C 1.277 178.632 177.300 0.092 0.000 1.146 98 P CA 0.974 64.099 63.100 0.042 0.000 0.820 98 P CB 0.177 31.892 31.700 0.024 0.000 0.778 99 L N -2.836 118.468 121.223 0.134 0.000 2.265 99 L HA 0.223 4.563 4.340 -0.000 0.000 0.195 99 L C 2.048 179.091 176.870 0.289 0.000 1.083 99 L CA 1.999 57.033 54.840 0.323 0.000 0.798 99 L CB -2.002 40.222 42.059 0.275 0.000 0.989 99 L HN 0.144 nan 8.230 nan 0.000 0.472 100 G N -0.310 108.593 108.800 0.171 0.000 2.186 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.266 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.266 100 G C 0.878 175.813 174.900 0.059 0.000 0.982 100 G CA 0.743 45.885 45.100 0.070 0.000 0.670 100 G HN 0.276 nan 8.290 nan 0.000 0.533 101 F N 0.479 120.423 119.950 -0.009 0.000 2.529 101 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 101 F C 2.379 178.176 175.800 -0.005 0.000 1.114 101 F CA 1.338 59.334 58.000 -0.008 0.000 1.467 101 F CB -0.153 38.842 39.000 -0.009 0.000 1.096 101 F HN 0.390 nan 8.300 nan 0.000 0.586 102 L N -1.414 119.895 121.223 0.145 0.000 2.713 102 L HA 0.135 4.475 4.340 -0.000 0.000 0.245 102 L C 0.158 177.052 176.870 0.040 0.000 1.169 102 L CA 0.177 55.066 54.840 0.082 0.000 0.962 102 L CB -1.480 40.615 42.059 0.060 0.000 1.161 102 L HN -0.191 nan 8.230 nan 0.000 0.427 103 T N 1.501 116.067 114.554 0.020 0.000 2.910 103 T HA 0.156 4.506 4.350 -0.000 0.000 0.323 103 T C 0.386 175.085 174.700 -0.002 0.000 1.091 103 T CA -0.423 61.673 62.100 -0.007 0.000 0.960 103 T CB 0.550 69.394 68.868 -0.040 0.000 1.024 103 T HN 0.231 nan 8.240 nan 0.000 0.509 104 R N 4.028 124.533 120.500 0.008 0.000 2.357 104 R HA -0.009 4.331 4.340 -0.000 0.000 0.330 104 R C -0.882 175.419 176.300 0.001 0.000 1.102 104 R CA -0.227 55.880 56.100 0.012 0.000 0.974 104 R CB -0.123 30.187 30.300 0.016 0.000 1.002 104 R HN 0.512 nan 8.270 nan 0.000 0.463 105 D N 4.300 124.698 120.400 -0.003 0.000 2.412 105 D HA -0.023 4.617 4.640 -0.000 0.000 0.257 105 D C 0.765 177.064 176.300 -0.002 0.000 1.217 105 D CA 0.298 54.292 54.000 -0.010 0.000 0.897 105 D CB 1.236 42.026 40.800 -0.015 0.000 1.132 105 D HN 0.574 nan 8.370 nan 0.000 0.493 106 A N 4.158 126.977 122.820 -0.003 0.000 2.263 106 A HA -0.142 4.178 4.320 -0.000 0.000 0.205 106 A C 0.823 178.408 177.584 0.001 0.000 1.226 106 A CA 0.058 52.095 52.037 0.001 0.000 0.810 106 A CB -0.343 18.657 19.000 0.000 0.000 0.784 106 A HN 0.442 nan 8.150 nan 0.000 0.486 107 R N 0.161 120.661 120.500 -0.001 0.000 2.474 107 R HA 0.295 4.635 4.340 -0.000 0.000 0.339 107 R C -0.933 175.369 176.300 0.002 0.000 1.033 107 R CA 0.024 56.124 56.100 -0.001 0.000 0.997 107 R CB -0.085 30.214 30.300 -0.003 0.000 0.963 107 R HN 0.138 nan 8.270 nan 0.000 0.438 108 V N 2.907 122.822 119.914 0.003 0.000 2.962 108 V HA 0.170 4.290 4.120 -0.000 0.000 0.313 108 V C 0.240 176.336 176.094 0.004 0.000 1.099 108 V CA -1.210 61.093 62.300 0.005 0.000 0.971 108 V CB 2.456 34.283 31.823 0.007 0.000 1.028 108 V HN 0.399 nan 8.190 nan 0.000 0.430 109 V N 2.691 122.608 119.914 0.005 0.000 2.486 109 V HA -0.025 4.095 4.120 -0.000 0.000 0.290 109 V C 0.860 176.957 176.094 0.004 0.000 0.991 109 V CA 0.509 62.812 62.300 0.004 0.000 1.142 109 V CB -0.559 31.267 31.823 0.005 0.000 0.926 109 V HN 0.957 nan 8.190 nan 0.000 0.472 110 E N 4.739 124.940 120.200 0.002 0.000 2.468 110 E HA 0.001 4.351 4.350 -0.000 0.000 0.263 110 E C 0.727 177.328 176.600 0.002 0.000 1.192 110 E CA -0.509 55.892 56.400 0.001 0.000 1.016 110 E CB 0.458 30.157 29.700 -0.003 0.000 0.980 110 E HN 0.666 nan 8.360 nan 0.000 0.467 111 R N 3.100 123.602 120.500 0.002 0.000 2.410 111 R HA 0.115 4.455 4.340 -0.000 0.000 0.288 111 R C -0.445 175.853 176.300 -0.003 0.000 1.051 111 R CA -0.298 55.805 56.100 0.004 0.000 1.021 111 R CB 0.919 31.225 30.300 0.010 0.000 1.032 111 R HN 0.503 nan 8.270 nan 0.000 0.481 112 K N 3.122 123.521 120.400 -0.001 0.000 2.355 112 K HA -0.019 4.301 4.320 -0.000 0.000 0.270 112 K C -0.438 176.147 176.600 -0.025 0.000 1.003 112 K CA -0.043 56.236 56.287 -0.013 0.000 0.957 112 K CB 0.725 33.228 32.500 0.005 0.000 0.939 112 K HN 0.463 nan 8.250 nan 0.000 0.482 113 K N 1.438 121.789 120.400 -0.082 0.000 2.727 113 K HA 0.142 4.462 4.320 -0.000 0.000 0.299 113 K C -0.581 175.977 176.600 -0.070 0.000 0.996 113 K CA 0.029 56.247 56.287 -0.114 0.000 1.212 113 K CB 0.028 32.329 32.500 -0.332 0.000 1.529 113 K HN 0.524 nan 8.250 nan 0.000 0.646 114 Y N -0.141 120.155 120.300 -0.008 0.000 2.889 114 Y HA 0.344 4.894 4.550 -0.000 0.000 0.367 114 Y C 0.832 176.726 175.900 -0.011 0.000 1.197 114 Y CA -0.055 58.042 58.100 -0.005 0.000 1.993 114 Y CB -0.649 37.809 38.460 -0.003 0.000 2.112 114 Y HN 0.609 nan 8.280 nan 0.000 0.413 115 G N 0.325 109.105 108.800 -0.033 0.000 2.307 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.210 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.210 115 G C 0.290 175.088 174.900 -0.170 0.000 1.005 115 G CA -0.638 44.433 45.100 -0.048 0.000 0.634 115 G HN 0.293 nan 8.290 nan 0.000 0.496 116 K N 2.125 122.341 120.400 -0.307 0.000 2.366 116 K HA 0.114 4.434 4.320 -0.000 0.000 0.279 116 K C 1.698 178.181 176.600 -0.196 0.000 1.098 116 K CA 0.003 56.075 56.287 -0.358 0.000 1.087 116 K CB 0.021 32.301 32.500 -0.367 0.000 0.901 116 K HN 0.520 nan 8.250 nan 0.000 0.463 117 H N 2.818 121.846 119.070 -0.071 0.000 2.708 117 H HA -0.197 4.359 4.556 -0.000 0.000 0.294 117 H C 0.432 175.734 175.328 -0.044 0.000 1.048 117 H CA 1.559 57.578 56.048 -0.049 0.000 1.090 117 H CB 0.014 29.752 29.762 -0.041 0.000 1.475 117 H HN 0.403 nan 8.280 nan 0.000 0.721 118 K N 0.972 121.441 120.400 0.115 0.000 2.994 118 K HA 0.432 4.752 4.320 -0.000 0.000 0.231 118 K C 0.646 177.247 176.600 0.003 0.000 1.174 118 K CA 0.418 56.730 56.287 0.043 0.000 1.221 118 K CB 0.662 33.187 32.500 0.041 0.000 1.166 118 K HN 0.499 nan 8.250 nan 0.000 0.453 119 A N 1.235 124.038 122.820 -0.028 0.000 3.930 119 A HA -0.259 4.061 4.320 -0.000 0.000 0.267 119 A C 0.859 178.410 177.584 -0.055 0.000 0.971 119 A CA 1.677 53.684 52.037 -0.049 0.000 1.197 119 A CB -0.937 18.048 19.000 -0.025 0.000 1.073 119 A HN 0.550 nan 8.150 nan 0.000 0.871 120 R N -2.099 118.377 120.500 -0.040 0.000 2.485 120 R HA 0.224 4.564 4.340 -0.000 0.000 0.235 120 R C -0.675 175.614 176.300 -0.017 0.000 1.306 120 R CA -0.340 55.740 56.100 -0.035 0.000 1.397 120 R CB 0.576 30.865 30.300 -0.018 0.000 1.416 120 R HN 0.254 nan 8.270 nan 0.000 0.781 121 R N 0.961 121.444 120.500 -0.029 0.000 2.512 121 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 121 R C -1.863 174.400 176.300 -0.061 0.000 1.097 121 R CA -0.450 55.668 56.100 0.029 0.000 0.940 121 R CB 1.899 32.276 30.300 0.128 0.000 1.198 121 R HN 0.299 nan 8.270 nan 0.000 0.429 122 A N 5.972 128.777 122.820 -0.026 0.000 2.355 122 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 122 A C -2.135 175.473 177.584 0.040 0.000 1.094 122 A CA -1.310 50.673 52.037 -0.090 0.000 0.764 122 A CB 0.916 19.905 19.000 -0.018 0.000 1.230 122 A HN 0.544 nan 8.150 nan 0.000 0.448 123 P HA 0.117 nan 4.420 nan 0.000 0.273 123 P C -0.417 176.810 177.300 -0.121 0.000 1.258 123 P CA -0.065 63.053 63.100 0.030 0.000 0.802 123 P CB 0.376 32.083 31.700 0.012 0.000 1.040 124 Q N -0.864 118.838 119.800 -0.163 0.000 2.162 124 Q HA 0.474 4.814 4.340 -0.000 0.000 0.197 124 Q C -1.088 174.656 176.000 -0.427 0.000 1.013 124 Q CA -0.613 55.114 55.803 -0.127 0.000 1.040 124 Q CB 0.504 29.230 28.738 -0.019 0.000 1.114 124 Q HN 0.393 nan 8.270 nan 0.000 0.547 125 Y N -0.653 119.657 120.300 0.015 0.000 2.553 125 Y HA 0.352 4.902 4.550 -0.000 0.000 0.347 125 Y C 0.135 176.042 175.900 0.010 0.000 1.019 125 Y CA -0.509 57.599 58.100 0.013 0.000 1.032 125 Y CB 2.566 41.032 38.460 0.010 0.000 1.284 125 Y HN 0.943 nan 8.280 nan 0.000 0.466 126 S N 0.533 116.323 115.700 0.150 0.000 3.006 126 S HA 0.369 4.839 4.470 -0.000 0.000 0.225 126 S C -0.137 174.513 174.600 0.083 0.000 1.097 126 S CA -0.892 57.360 58.200 0.087 0.000 1.260 126 S CB 0.041 63.271 63.200 0.050 0.000 1.085 126 S HN 0.551 nan 8.310 nan 0.000 0.568 127 K N 1.042 121.475 120.400 0.056 0.000 2.472 127 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 127 K C -0.456 176.171 176.600 0.046 0.000 1.028 127 K CA 0.284 56.596 56.287 0.042 0.000 1.045 127 K CB 0.209 32.727 32.500 0.030 0.000 0.902 127 K HN 0.402 nan 8.250 nan 0.000 0.478 128 R N 0.000 120.520 120.500 0.033 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.113 56.100 0.022 0.000 0.921 128 R CB 0.000 30.306 30.300 0.010 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535