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 2izn_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N 0.563 116.293 115.700 0.051 0.000 3.503 2 S HA -0.047 4.423 4.470 -0.000 0.000 0.873 2 S C -0.154 174.496 174.600 0.084 0.000 0.414 2 S CA 0.805 59.043 58.200 0.062 0.000 1.407 2 S CB -1.848 61.379 63.200 0.044 0.000 0.840 2 S HN 1.415 nan 8.310 nan 0.000 1.102 3 N N 2.658 121.428 118.700 0.117 0.000 2.236 3 N HA 0.096 4.836 4.740 -0.000 0.000 0.196 3 N C 0.323 176.008 175.510 0.292 0.000 1.114 3 N CA -0.439 52.701 53.050 0.150 0.000 0.859 3 N CB 0.185 38.742 38.487 0.116 0.000 0.982 3 N HN 0.428 nan 8.380 nan 0.000 0.493 4 F N 4.150 124.128 119.950 0.047 0.000 2.678 4 F HA 0.190 4.717 4.527 -0.000 0.000 0.358 4 F C 0.289 176.146 175.800 0.096 0.000 1.256 4 F CA -0.709 57.310 58.000 0.031 0.000 1.278 4 F CB -1.110 37.715 39.000 -0.290 0.000 1.681 4 F HN 0.012 nan 8.300 nan 0.000 0.661 5 T N 0.641 115.418 114.554 0.372 0.000 2.907 5 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 5 T C -0.445 174.531 174.700 0.460 0.000 1.066 5 T CA -0.995 61.236 62.100 0.219 0.000 1.012 5 T CB 1.716 70.670 68.868 0.144 0.000 1.184 5 T HN 0.451 nan 8.240 nan 0.000 0.522 6 Q N 0.756 120.715 119.800 0.266 0.000 2.361 6 Q HA 0.457 4.797 4.340 -0.000 0.000 0.276 6 Q C -1.145 175.029 176.000 0.291 0.000 1.022 6 Q CA -0.370 55.586 55.803 0.255 0.000 0.898 6 Q CB 0.122 28.912 28.738 0.088 0.000 1.246 6 Q HN 0.689 nan 8.270 nan 0.000 0.410 7 F N -0.382 119.557 119.950 -0.018 0.000 2.686 7 F HA 0.554 5.081 4.527 -0.000 0.000 0.311 7 F C -1.761 173.976 175.800 -0.105 0.000 1.128 7 F CA -1.403 56.549 58.000 -0.080 0.000 0.946 7 F CB 0.831 39.748 39.000 -0.138 0.000 1.336 7 F HN 0.150 nan 8.300 nan 0.000 0.457 8 V N 3.446 123.363 119.914 0.005 0.000 2.408 8 V HA 0.105 4.225 4.120 -0.000 0.000 0.267 8 V C 0.578 176.602 176.094 -0.117 0.000 1.047 8 V CA -0.122 62.106 62.300 -0.120 0.000 0.937 8 V CB 0.712 32.510 31.823 -0.042 0.000 0.999 8 V HN 0.886 nan 8.190 nan 0.000 0.472 9 L N 6.513 127.540 121.223 -0.326 0.000 2.145 9 L HA 0.246 4.586 4.340 -0.000 0.000 0.201 9 L C 0.787 177.568 176.870 -0.148 0.000 1.075 9 L CA 1.690 56.390 54.840 -0.233 0.000 0.773 9 L CB 0.479 42.311 42.059 -0.379 0.000 0.936 9 L HN 0.436 nan 8.230 nan 0.000 0.451 10 V N 1.532 121.309 119.914 -0.228 0.000 2.334 10 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 10 V C -0.892 175.133 176.094 -0.114 0.000 1.016 10 V CA -0.917 61.289 62.300 -0.156 0.000 0.832 10 V CB 1.031 32.727 31.823 -0.211 0.000 0.999 10 V HN 0.132 nan 8.190 nan 0.000 0.439 11 D N 4.320 124.682 120.400 -0.062 0.000 2.347 11 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 11 D C 0.146 176.426 176.300 -0.033 0.000 1.149 11 D CA -0.102 53.871 54.000 -0.045 0.000 0.850 11 D CB 0.948 41.732 40.800 -0.026 0.000 1.061 11 D HN 0.444 nan 8.370 nan 0.000 0.487 12 N N 2.382 121.061 118.700 -0.034 0.000 2.338 12 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 12 N C 0.475 175.974 175.510 -0.018 0.000 1.199 12 N CA -0.095 52.942 53.050 -0.022 0.000 0.879 12 N CB 0.955 39.429 38.487 -0.021 0.000 1.159 12 N HN 0.678 nan 8.380 nan 0.000 0.514 13 G N 0.594 109.383 108.800 -0.018 0.000 2.351 13 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.297 13 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.297 13 G C 1.084 175.975 174.900 -0.015 0.000 1.054 13 G CA 0.671 45.763 45.100 -0.014 0.000 1.123 13 G HN 0.667 nan 8.290 nan 0.000 0.512 14 G N -1.177 107.611 108.800 -0.020 0.000 2.708 14 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.229 14 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.229 14 G C 0.666 175.553 174.900 -0.021 0.000 1.236 14 G CA 0.932 46.021 45.100 -0.020 0.000 0.749 14 G HN 1.779 nan 8.290 nan 0.000 0.515 15 T N 1.352 115.896 114.554 -0.018 0.000 2.753 15 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 15 T C 1.031 175.721 174.700 -0.018 0.000 0.981 15 T CA 1.285 63.376 62.100 -0.016 0.000 0.956 15 T CB 0.846 69.708 68.868 -0.010 0.000 0.936 15 T HN 2.059 nan 8.240 nan 0.000 0.463 16 G N 3.675 112.462 108.800 -0.022 0.000 2.134 16 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.209 16 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.209 16 G C -0.267 174.606 174.900 -0.044 0.000 0.993 16 G CA -0.688 44.398 45.100 -0.023 0.000 0.669 16 G HN 0.639 nan 8.290 nan 0.000 0.519 17 D N -0.112 120.254 120.400 -0.056 0.000 2.372 17 D HA 0.435 5.075 4.640 -0.000 0.000 0.243 17 D C 0.541 176.762 176.300 -0.131 0.000 1.121 17 D CA 0.118 54.066 54.000 -0.087 0.000 0.898 17 D CB 1.771 42.526 40.800 -0.075 0.000 1.202 17 D HN 0.131 nan 8.370 nan 0.000 0.428 18 V N 2.464 122.251 119.914 -0.211 0.000 2.347 18 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 18 V C 0.496 176.395 176.094 -0.324 0.000 1.021 18 V CA -0.427 61.678 62.300 -0.324 0.000 0.847 18 V CB 1.533 32.968 31.823 -0.646 0.000 0.990 18 V HN 0.464 nan 8.190 nan 0.000 0.444 19 T N 4.553 118.957 114.554 -0.250 0.000 2.867 19 T HA 0.574 4.924 4.350 -0.000 0.000 0.282 19 T C -0.518 174.023 174.700 -0.264 0.000 1.000 19 T CA -0.228 61.723 62.100 -0.247 0.000 1.042 19 T CB 1.786 70.567 68.868 -0.147 0.000 0.973 19 T HN 0.351 nan 8.240 nan 0.000 0.465 20 V N 2.563 122.251 119.914 -0.376 0.000 2.487 20 V HA 0.805 4.925 4.120 -0.000 0.000 0.298 20 V C -0.392 175.644 176.094 -0.096 0.000 1.028 20 V CA -0.513 61.618 62.300 -0.281 0.000 0.860 20 V CB 1.481 33.003 31.823 -0.502 0.000 0.991 20 V HN 1.077 nan 8.190 nan 0.000 0.427 21 A N 7.221 130.098 122.820 0.095 0.000 2.380 21 A HA 0.965 5.285 4.320 -0.000 0.000 0.315 21 A C -2.919 174.753 177.584 0.146 0.000 1.101 21 A CA -2.102 50.034 52.037 0.165 0.000 0.771 21 A CB 1.766 20.782 19.000 0.028 0.000 1.287 21 A HN 0.631 nan 8.150 nan 0.000 0.436 22 P HA -0.004 nan 4.420 nan 0.000 0.260 22 P C 0.558 177.721 177.300 -0.228 0.000 1.172 22 P CA 1.007 63.778 63.100 -0.548 0.000 0.760 22 P CB 0.678 31.668 31.700 -1.184 0.000 0.773 23 S N 0.932 116.584 115.700 -0.080 0.000 2.728 23 S HA 0.249 4.719 4.470 -0.000 0.000 0.257 23 S C 0.277 174.912 174.600 0.059 0.000 1.060 23 S CA -0.206 57.997 58.200 0.005 0.000 1.126 23 S CB 0.003 63.235 63.200 0.053 0.000 1.099 23 S HN 0.439 nan 8.310 nan 0.000 0.617 24 N N -0.190 118.587 118.700 0.128 0.000 3.049 24 N HA 0.354 5.094 4.740 -0.000 0.000 0.244 24 N C -1.935 173.748 175.510 0.289 0.000 1.203 24 N CA -0.639 52.510 53.050 0.166 0.000 0.945 24 N CB 0.961 39.516 38.487 0.112 0.000 1.616 24 N HN 0.156 nan 8.380 nan 0.000 0.505 25 F N 0.947 120.917 119.950 0.034 0.000 2.856 25 F HA 0.511 5.038 4.527 0.000 0.000 0.333 25 F C 0.312 176.086 175.800 -0.044 0.000 1.200 25 F CA -0.500 57.477 58.000 -0.038 0.000 1.128 25 F CB 0.572 39.590 39.000 0.030 0.000 1.172 25 F HN 0.617 nan 8.300 nan 0.000 0.511 26 A N 1.025 123.845 122.820 0.000 0.000 2.520 26 A HA 0.129 4.449 4.320 -0.000 0.000 0.245 26 A C 0.882 178.364 177.584 -0.171 0.000 1.072 26 A CA 0.375 52.364 52.037 -0.080 0.000 0.761 26 A CB -0.141 18.847 19.000 -0.021 0.000 1.004 26 A HN 0.650 nan 8.150 nan 0.000 0.499 27 N N 0.847 119.424 118.700 -0.205 0.000 2.741 27 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 27 N C 0.988 176.316 175.510 -0.303 0.000 1.115 27 N CA 1.909 54.835 53.050 -0.207 0.000 0.724 27 N CB -1.327 37.086 38.487 -0.123 0.000 1.090 27 N HN 2.059 nan 8.380 nan 0.000 0.558 28 G N -1.628 106.830 108.800 -0.568 0.000 2.189 28 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 28 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 28 G C 0.133 174.765 174.900 -0.448 0.000 0.975 28 G CA 0.536 45.208 45.100 -0.715 0.000 0.644 28 G HN 0.453 nan 8.290 nan 0.000 0.537 29 V N 1.676 121.421 119.914 -0.282 0.000 2.372 29 V HA 0.629 4.749 4.120 -0.000 0.000 0.261 29 V C 0.978 177.060 176.094 -0.019 0.000 1.055 29 V CA -0.221 62.024 62.300 -0.091 0.000 0.930 29 V CB 0.767 32.567 31.823 -0.039 0.000 1.031 29 V HN 0.942 nan 8.190 nan 0.000 0.479 30 A N 4.941 127.745 122.820 -0.027 0.000 2.401 30 A HA 0.553 4.873 4.320 -0.000 0.000 0.259 30 A C 0.146 177.604 177.584 -0.210 0.000 1.103 30 A CA -0.208 51.627 52.037 -0.337 0.000 0.789 30 A CB 0.365 18.801 19.000 -0.940 0.000 1.035 30 A HN 0.875 nan 8.150 nan 0.000 0.491 31 E N 2.410 122.517 120.200 -0.156 0.000 2.266 31 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 31 E C -1.687 174.968 176.600 0.092 0.000 0.879 31 E CA -0.616 55.842 56.400 0.097 0.000 0.762 31 E CB 1.284 31.068 29.700 0.140 0.000 1.199 31 E HN 0.737 nan 8.360 nan 0.000 0.422 32 W N 5.220 126.675 121.300 0.257 0.000 2.883 32 W HA 0.513 5.173 4.660 -0.000 0.000 0.335 32 W C -0.425 176.154 176.519 0.100 0.000 1.083 32 W CA -0.761 56.694 57.345 0.184 0.000 1.233 32 W CB 1.703 31.286 29.460 0.205 0.000 1.412 32 W HN 0.505 nan 8.180 nan 0.000 0.490 33 I N -0.244 120.483 120.570 0.261 0.000 2.894 33 I HA 0.603 4.773 4.170 -0.000 0.000 0.302 33 I C 0.213 176.392 176.117 0.104 0.000 1.188 33 I CA -0.840 60.563 61.300 0.170 0.000 1.014 33 I CB 1.913 39.991 38.000 0.131 0.000 1.242 33 I HN 0.213 nan 8.210 nan 0.000 0.430 34 S N 1.992 117.755 115.700 0.105 0.000 2.655 34 S HA 0.266 4.736 4.470 -0.000 0.000 0.265 34 S C 0.422 175.055 174.600 0.056 0.000 1.240 34 S CA -0.523 57.714 58.200 0.060 0.000 0.986 34 S CB 1.347 64.625 63.200 0.130 0.000 0.985 34 S HN 0.728 nan 8.310 nan 0.000 0.562 35 S N 1.945 117.663 115.700 0.030 0.000 4.139 35 S HA 0.292 4.762 4.470 -0.000 0.000 0.215 35 S C -0.448 174.170 174.600 0.031 0.000 1.390 35 S CA -0.600 57.613 58.200 0.022 0.000 0.885 35 S CB -1.935 61.267 63.200 0.004 0.000 1.560 35 S HN 0.633 nan 8.310 nan 0.000 0.449 36 N N 0.299 119.023 118.700 0.039 0.000 3.157 36 N HA 0.307 5.046 4.740 -0.000 0.000 0.291 36 N C -0.939 174.582 175.510 0.018 0.000 1.515 36 N CA -0.622 52.445 53.050 0.030 0.000 0.807 36 N CB 1.640 40.154 38.487 0.045 0.000 1.672 36 N HN 0.489 nan 8.380 nan 0.000 0.592 37 S N -0.297 115.405 115.700 0.002 0.000 2.593 37 S HA 0.246 4.716 4.470 -0.000 0.000 0.269 37 S C 1.019 175.621 174.600 0.004 0.000 1.334 37 S CA -0.388 57.809 58.200 -0.004 0.000 1.015 37 S CB 1.202 64.388 63.200 -0.023 0.000 0.912 37 S HN 0.459 nan 8.310 nan 0.000 0.541 38 R N 0.827 121.333 120.500 0.011 0.000 2.237 38 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 38 R C 2.242 178.550 176.300 0.013 0.000 1.080 38 R CA 1.161 57.275 56.100 0.023 0.000 0.995 38 R CB -0.482 29.837 30.300 0.033 0.000 0.875 38 R HN 0.900 nan 8.270 nan 0.000 0.462 39 S N -0.027 115.669 115.700 -0.006 0.000 2.470 39 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 39 S C 1.510 176.086 174.600 -0.040 0.000 1.006 39 S CA 0.424 58.614 58.200 -0.016 0.000 0.934 39 S CB 0.246 63.424 63.200 -0.036 0.000 0.778 39 S HN 0.325 nan 8.310 nan 0.000 0.517 40 Q N 0.470 120.241 119.800 -0.048 0.000 2.171 40 Q HA 0.513 4.853 4.340 -0.000 0.000 0.218 40 Q C 0.317 176.279 176.000 -0.065 0.000 0.822 40 Q CA -0.079 55.683 55.803 -0.068 0.000 0.987 40 Q CB 0.995 29.690 28.738 -0.072 0.000 1.144 40 Q HN 0.631 nan 8.270 nan 0.000 0.494 41 A N 0.356 123.160 122.820 -0.027 0.000 2.287 41 A HA 0.406 4.726 4.320 -0.000 0.000 0.273 41 A C -1.028 176.548 177.584 -0.012 0.000 1.091 41 A CA -0.209 51.846 52.037 0.029 0.000 0.817 41 A CB 0.239 19.279 19.000 0.066 0.000 1.069 41 A HN 0.202 nan 8.150 nan 0.000 0.492 42 Y N 0.457 120.756 120.300 -0.001 0.000 2.327 42 Y HA 0.467 5.017 4.550 -0.000 0.000 0.336 42 Y C 0.592 176.509 175.900 0.028 0.000 1.035 42 Y CA 0.497 58.594 58.100 -0.005 0.000 1.165 42 Y CB 1.259 39.700 38.460 -0.031 0.000 1.181 42 Y HN 0.668 nan 8.280 nan 0.000 0.494 43 K N 2.349 122.855 120.400 0.175 0.000 2.371 43 K HA 0.816 5.136 4.320 -0.000 0.000 0.251 43 K C -1.980 174.753 176.600 0.223 0.000 0.934 43 K CA -0.708 55.694 56.287 0.192 0.000 0.798 43 K CB 1.549 34.141 32.500 0.154 0.000 1.204 43 K HN 0.466 nan 8.250 nan 0.000 0.427 44 V N 2.469 122.571 119.914 0.315 0.000 2.686 44 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 44 V C -0.712 175.695 176.094 0.523 0.000 1.065 44 V CA -0.761 61.760 62.300 0.367 0.000 0.894 44 V CB 1.819 33.843 31.823 0.335 0.000 1.004 44 V HN 1.010 nan 8.190 nan 0.000 0.424 45 T N 0.394 115.190 114.554 0.403 0.000 2.900 45 T HA 0.756 5.106 4.350 -0.000 0.000 0.295 45 T C -0.921 173.987 174.700 0.347 0.000 1.044 45 T CA -0.761 61.564 62.100 0.375 0.000 0.995 45 T CB 1.769 70.773 68.868 0.227 0.000 1.072 45 T HN 0.954 nan 8.240 nan 0.000 0.473 46 C N 2.825 122.325 119.300 0.333 0.000 2.782 46 C HA 0.902 5.362 4.460 -0.000 0.000 0.328 46 C C -0.789 174.315 174.990 0.190 0.000 1.145 46 C CA 0.127 59.317 59.018 0.285 0.000 1.358 46 C CB 0.558 28.529 27.740 0.385 0.000 1.841 46 C HN 1.453 nan 8.230 nan 0.000 0.477 47 S N 3.803 119.597 115.700 0.155 0.000 2.579 47 S HA 0.912 5.382 4.470 -0.000 0.000 0.272 47 S C -1.291 173.316 174.600 0.011 0.000 1.141 47 S CA -0.618 57.621 58.200 0.065 0.000 0.843 47 S CB 1.339 64.546 63.200 0.012 0.000 1.122 47 S HN 1.335 nan 8.310 nan 0.000 0.468 48 V N 0.534 120.383 119.914 -0.109 0.000 2.962 48 V HA 0.931 5.051 4.120 -0.000 0.000 0.313 48 V C -0.376 175.589 176.094 -0.214 0.000 1.099 48 V CA -1.014 61.098 62.300 -0.313 0.000 0.971 48 V CB 1.539 33.041 31.823 -0.536 0.000 1.028 48 V HN 1.303 nan 8.190 nan 0.000 0.430 49 R N 1.559 121.926 120.500 -0.220 0.000 2.712 49 R HA 0.589 4.929 4.340 -0.000 0.000 0.272 49 R C -1.357 174.861 176.300 -0.137 0.000 1.032 49 R CA -0.967 55.046 56.100 -0.145 0.000 0.874 49 R CB 1.878 32.118 30.300 -0.099 0.000 1.256 49 R HN 0.604 nan 8.270 nan 0.000 0.468 50 Q N 1.376 121.113 119.800 -0.104 0.000 2.389 50 Q HA 0.155 4.495 4.340 -0.000 0.000 0.244 50 Q C 0.366 176.326 176.000 -0.067 0.000 1.056 50 Q CA 0.137 55.886 55.803 -0.089 0.000 0.908 50 Q CB 1.201 29.892 28.738 -0.080 0.000 1.273 50 Q HN 0.789 nan 8.270 nan 0.000 0.471 51 S N 1.946 117.611 115.700 -0.059 0.000 2.382 51 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 51 S C 0.839 175.421 174.600 -0.030 0.000 1.027 51 S CA 0.837 59.014 58.200 -0.038 0.000 0.991 51 S CB -0.178 63.006 63.200 -0.025 0.000 0.823 51 S HN 0.683 nan 8.310 nan 0.000 0.469 52 S N -0.907 114.774 115.700 -0.032 0.000 2.752 52 S HA 0.795 5.265 4.470 -0.000 0.000 0.284 52 S C 0.721 175.300 174.600 -0.035 0.000 1.189 52 S CA -0.360 57.825 58.200 -0.025 0.000 0.835 52 S CB 0.788 63.981 63.200 -0.011 0.000 1.192 52 S HN 0.553 nan 8.310 nan 0.000 0.506 53 A N -0.124 122.680 122.820 -0.027 0.000 2.067 53 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 53 A C 1.974 179.525 177.584 -0.054 0.000 1.158 53 A CA 1.769 53.784 52.037 -0.036 0.000 0.661 53 A CB -0.871 18.118 19.000 -0.017 0.000 0.801 53 A HN 0.727 nan 8.150 nan 0.000 0.452 54 Q N -0.578 119.202 119.800 -0.033 0.000 2.378 54 Q HA 0.177 4.517 4.340 -0.000 0.000 0.216 54 Q C -0.477 175.486 176.000 -0.062 0.000 0.892 54 Q CA 0.233 56.014 55.803 -0.036 0.000 0.931 54 Q CB 0.422 29.195 28.738 0.058 0.000 1.086 54 Q HN 0.589 nan 8.270 nan 0.000 0.528 55 N N -0.223 118.448 118.700 -0.047 0.000 2.321 55 N HA 0.404 5.144 4.740 -0.000 0.000 0.290 55 N C -1.192 174.284 175.510 -0.057 0.000 1.212 55 N CA -0.537 52.490 53.050 -0.039 0.000 0.767 55 N CB 1.709 40.194 38.487 -0.003 0.000 1.494 55 N HN -0.040 nan 8.380 nan 0.000 0.479 56 R N 0.633 121.100 120.500 -0.054 0.000 2.778 56 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 56 R C -0.581 175.678 176.300 -0.068 0.000 0.977 56 R CA -0.685 55.360 56.100 -0.091 0.000 0.950 56 R CB 2.240 32.470 30.300 -0.116 0.000 1.165 56 R HN 0.484 nan 8.270 nan 0.000 0.474 57 K N 2.378 122.704 120.400 -0.123 0.000 2.535 57 K HA 0.247 4.567 4.320 -0.000 0.000 0.250 57 K C -1.717 174.821 176.600 -0.104 0.000 0.948 57 K CA -0.539 55.717 56.287 -0.051 0.000 0.796 57 K CB 1.174 33.665 32.500 -0.014 0.000 1.216 57 K HN 0.446 nan 8.250 nan 0.000 0.432 58 Y N 1.419 121.727 120.300 0.013 0.000 2.313 58 Y HA 0.255 4.805 4.550 -0.000 0.000 0.332 58 Y C 0.195 176.112 175.900 0.029 0.000 1.071 58 Y CA -0.076 58.037 58.100 0.022 0.000 1.169 58 Y CB 2.175 40.650 38.460 0.024 0.000 1.192 58 Y HN 0.389 nan 8.280 nan 0.000 0.487 59 T N 5.722 120.384 114.554 0.179 0.000 2.809 59 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 59 T C -0.461 174.329 174.700 0.151 0.000 1.015 59 T CA -0.490 61.687 62.100 0.129 0.000 0.954 59 T CB -0.009 68.907 68.868 0.080 0.000 0.950 59 T HN 0.359 nan 8.240 nan 0.000 0.450 60 I N 3.508 124.162 120.570 0.139 0.000 2.406 60 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 60 I C 0.026 176.220 176.117 0.129 0.000 0.999 60 I CA -0.820 60.564 61.300 0.141 0.000 1.124 60 I CB 1.612 39.676 38.000 0.108 0.000 1.289 60 I HN 0.260 nan 8.210 nan 0.000 0.441 61 K N 5.463 125.954 120.400 0.153 0.000 2.378 61 K HA 0.791 5.111 4.320 -0.000 0.000 0.252 61 K C -1.377 175.322 176.600 0.166 0.000 0.931 61 K CA -0.800 55.578 56.287 0.152 0.000 0.794 61 K CB 3.189 35.781 32.500 0.154 0.000 1.181 61 K HN 0.258 nan 8.250 nan 0.000 0.425 62 V N 1.873 121.876 119.914 0.149 0.000 2.789 62 V HA 0.345 4.465 4.120 -0.000 0.000 0.311 62 V C -0.816 175.336 176.094 0.096 0.000 1.073 62 V CA -0.885 61.495 62.300 0.134 0.000 0.921 62 V CB 2.101 33.992 31.823 0.113 0.000 1.009 62 V HN 0.746 nan 8.190 nan 0.000 0.426 63 E N 2.096 122.327 120.200 0.053 0.000 2.191 63 E HA 0.652 5.002 4.350 -0.000 0.000 0.263 63 E C -1.619 174.892 176.600 -0.148 0.000 0.881 63 E CA -0.478 55.864 56.400 -0.097 0.000 0.757 63 E CB 2.526 32.184 29.700 -0.071 0.000 1.147 63 E HN 0.447 nan 8.360 nan 0.000 0.414 64 V N 5.109 124.877 119.914 -0.244 0.000 2.487 64 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 64 V C -2.149 173.723 176.094 -0.370 0.000 1.028 64 V CA -1.870 60.234 62.300 -0.328 0.000 0.860 64 V CB 1.657 33.391 31.823 -0.148 0.000 0.991 64 V HN 0.592 nan 8.190 nan 0.000 0.427 65 P HA 0.225 nan 4.420 nan 0.000 0.277 65 P C -1.005 176.220 177.300 -0.125 0.000 1.240 65 P CA -0.667 62.272 63.100 -0.268 0.000 0.798 65 P CB 1.277 32.798 31.700 -0.299 0.000 0.979 66 K N 2.031 122.450 120.400 0.033 0.000 2.312 66 K HA 0.210 4.530 4.320 -0.000 0.000 0.287 66 K C 0.415 177.120 176.600 0.176 0.000 1.062 66 K CA -0.428 55.901 56.287 0.071 0.000 0.934 66 K CB 0.484 33.002 32.500 0.030 0.000 1.027 66 K HN 0.136 nan 8.250 nan 0.000 0.478 67 V N 3.397 123.373 119.914 0.104 0.000 2.949 67 V HA 0.063 4.183 4.120 -0.000 0.000 0.245 67 V C 0.744 176.926 176.094 0.147 0.000 1.086 67 V CA 0.620 62.993 62.300 0.122 0.000 1.097 67 V CB -0.009 31.864 31.823 0.083 0.000 0.762 67 V HN 0.889 nan 8.190 nan 0.000 0.470 68 A N 1.201 124.086 122.820 0.109 0.000 2.548 68 A HA 0.344 4.664 4.320 -0.000 0.000 0.247 68 A C 1.363 179.047 177.584 0.167 0.000 1.067 68 A CA 0.893 52.986 52.037 0.093 0.000 0.757 68 A CB -0.662 18.358 19.000 0.033 0.000 0.996 68 A HN 1.451 nan 8.150 nan 0.000 0.504 69 T N -0.716 113.930 114.554 0.154 0.000 5.334 69 T HA -0.293 4.057 4.350 -0.000 0.000 0.288 69 T C 0.240 175.104 174.700 0.274 0.000 1.733 69 T CA 1.579 63.794 62.100 0.193 0.000 2.925 69 T CB -2.421 66.564 68.868 0.194 0.000 1.649 69 T HN 1.504 nan 8.240 nan 0.000 1.007 70 Q N 0.715 120.659 119.800 0.240 0.000 2.364 70 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 70 Q C -0.792 175.182 176.000 -0.043 0.000 0.999 70 Q CA 0.321 56.169 55.803 0.075 0.000 0.886 70 Q CB 0.690 29.481 28.738 0.089 0.000 1.243 70 Q HN 0.512 nan 8.270 nan 0.000 0.415 71 T N 3.970 118.422 114.554 -0.170 0.000 2.801 71 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 71 T C -0.512 174.114 174.700 -0.125 0.000 1.020 71 T CA -0.559 61.469 62.100 -0.120 0.000 0.948 71 T CB 0.810 69.597 68.868 -0.135 0.000 0.962 71 T HN 0.473 nan 8.240 nan 0.000 0.465 72 V N 3.508 123.379 119.914 -0.072 0.000 2.509 72 V HA 0.277 4.397 4.120 -0.000 0.000 0.297 72 V C 1.640 177.695 176.094 -0.064 0.000 1.014 72 V CA 1.234 63.498 62.300 -0.060 0.000 1.127 72 V CB -0.223 31.582 31.823 -0.029 0.000 0.925 72 V HN 1.227 nan 8.190 nan 0.000 0.480 73 G N 3.540 112.296 108.800 -0.073 0.000 2.179 73 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 73 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 73 G C 0.547 175.398 174.900 -0.082 0.000 0.977 73 G CA 0.052 45.113 45.100 -0.065 0.000 0.641 73 G HN 1.338 nan 8.290 nan 0.000 0.533 74 G N -1.207 107.522 108.800 -0.117 0.000 2.557 74 G HA2 0.585 4.545 3.960 -0.000 0.000 0.292 74 G HA3 0.585 4.545 3.960 -0.000 0.000 0.292 74 G C -0.083 174.722 174.900 -0.158 0.000 1.237 74 G CA 0.071 45.093 45.100 -0.130 0.000 0.978 74 G HN 0.899 nan 8.290 nan 0.000 0.498 75 V N 1.085 120.914 119.914 -0.142 0.000 2.334 75 V HA 0.250 4.370 4.120 -0.000 0.000 0.267 75 V C -0.241 175.737 176.094 -0.193 0.000 1.040 75 V CA -0.261 61.957 62.300 -0.136 0.000 0.866 75 V CB 0.624 32.400 31.823 -0.078 0.000 1.019 75 V HN 0.698 nan 8.190 nan 0.000 0.468 76 E N 5.794 125.817 120.200 -0.294 0.000 2.114 76 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 76 E C -1.270 175.225 176.600 -0.175 0.000 0.896 76 E CA -0.726 55.406 56.400 -0.447 0.000 0.750 76 E CB 1.834 30.808 29.700 -1.209 0.000 1.121 76 E HN 0.292 nan 8.360 nan 0.000 0.413 77 L N 3.727 124.965 121.223 0.026 0.000 2.354 77 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 77 L C -2.014 175.001 176.870 0.243 0.000 1.005 77 L CA -2.364 52.557 54.840 0.135 0.000 0.819 77 L CB 0.804 42.906 42.059 0.072 0.000 1.311 77 L HN 0.472 nan 8.230 nan 0.000 0.423 78 P HA 0.227 nan 4.420 nan 0.000 0.278 78 P C 0.934 178.382 177.300 0.248 0.000 1.238 78 P CA -0.470 62.733 63.100 0.172 0.000 0.794 78 P CB 1.602 33.370 31.700 0.113 0.000 0.955 79 V N 2.175 122.200 119.914 0.185 0.000 2.324 79 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 79 V C 2.573 178.807 176.094 0.234 0.000 1.060 79 V CA 2.677 65.100 62.300 0.205 0.000 1.042 79 V CB -1.535 30.377 31.823 0.150 0.000 0.650 79 V HN 0.782 nan 8.190 nan 0.000 0.450 80 A N -0.477 122.454 122.820 0.184 0.000 2.125 80 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 80 A C 2.228 179.876 177.584 0.107 0.000 1.156 80 A CA 1.666 53.806 52.037 0.171 0.000 0.671 80 A CB -0.439 18.627 19.000 0.111 0.000 0.794 80 A HN 0.600 nan 8.150 nan 0.000 0.459 81 A N -2.462 120.401 122.820 0.072 0.000 2.132 81 A HA 0.186 4.506 4.320 -0.000 0.000 0.213 81 A C 1.252 178.643 177.584 -0.321 0.000 1.154 81 A CA 0.354 52.308 52.037 -0.138 0.000 0.753 81 A CB -0.433 18.443 19.000 -0.208 0.000 0.826 81 A HN 0.682 nan 8.150 nan 0.000 0.469 82 W N 0.127 121.423 121.300 -0.006 0.000 2.991 82 W HA 0.409 5.069 4.660 -0.000 0.000 0.391 82 W C 0.291 176.755 176.519 -0.092 0.000 1.054 82 W CA -0.309 57.012 57.345 -0.041 0.000 1.856 82 W CB 0.564 30.003 29.460 -0.036 0.000 1.132 82 W HN -0.017 nan 8.180 nan 0.000 0.601 83 R N -0.245 120.277 120.500 0.037 0.000 2.626 83 R HA 0.541 4.881 4.340 -0.000 0.000 0.274 83 R C -0.726 175.401 176.300 -0.289 0.000 1.031 83 R CA -0.692 55.302 56.100 -0.177 0.000 0.898 83 R CB 2.185 32.312 30.300 -0.288 0.000 1.222 83 R HN -0.301 nan 8.270 nan 0.000 0.455 84 S N 1.364 116.834 115.700 -0.384 0.000 2.501 84 S HA 0.553 5.023 4.470 -0.000 0.000 0.301 84 S C -1.387 172.962 174.600 -0.420 0.000 1.096 84 S CA -0.558 57.493 58.200 -0.249 0.000 1.063 84 S CB 0.820 63.952 63.200 -0.113 0.000 1.042 84 S HN 0.357 nan 8.310 nan 0.000 0.494 85 Y N 1.714 122.026 120.300 0.019 0.000 2.331 85 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 85 Y C -0.370 175.551 175.900 0.034 0.000 0.960 85 Y CA -0.980 57.138 58.100 0.030 0.000 1.130 85 Y CB 1.049 39.528 38.460 0.031 0.000 1.164 85 Y HN 0.457 nan 8.280 nan 0.000 0.458 86 L N 4.447 125.765 121.223 0.159 0.000 2.295 86 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 86 L C -0.898 176.048 176.870 0.127 0.000 1.035 86 L CA -0.353 54.557 54.840 0.118 0.000 0.806 86 L CB 1.084 43.194 42.059 0.086 0.000 1.214 86 L HN 0.683 nan 8.230 nan 0.000 0.426 87 N N 5.957 124.718 118.700 0.102 0.000 2.540 87 N HA 0.396 5.136 4.740 -0.000 0.000 0.275 87 N C -1.628 173.925 175.510 0.072 0.000 1.053 87 N CA -0.279 52.825 53.050 0.091 0.000 0.876 87 N CB 1.162 39.697 38.487 0.080 0.000 1.284 87 N HN 0.690 nan 8.380 nan 0.000 0.518 88 M N 1.675 121.320 119.600 0.075 0.000 2.364 88 M HA 0.379 4.859 4.480 -0.000 0.000 0.334 88 M C -0.478 175.866 176.300 0.073 0.000 1.107 88 M CA -0.465 54.874 55.300 0.065 0.000 0.988 88 M CB 2.090 34.725 32.600 0.057 0.000 1.673 88 M HN 0.115 nan 8.290 nan 0.000 0.441 89 E N 3.153 123.392 120.200 0.066 0.000 2.216 89 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 89 E C -1.723 174.923 176.600 0.077 0.000 0.880 89 E CA -0.786 55.658 56.400 0.075 0.000 0.765 89 E CB 2.852 32.587 29.700 0.057 0.000 1.174 89 E HN 0.364 nan 8.360 nan 0.000 0.417 90 L N 2.838 124.128 121.223 0.112 0.000 2.294 90 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 90 L C -0.718 176.234 176.870 0.138 0.000 1.015 90 L CA -0.082 54.826 54.840 0.113 0.000 0.831 90 L CB 1.593 43.717 42.059 0.108 0.000 1.217 90 L HN 0.292 nan 8.230 nan 0.000 0.420 91 T N 6.784 121.393 114.554 0.092 0.000 2.767 91 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 91 T C -0.151 174.598 174.700 0.081 0.000 0.973 91 T CA 0.004 62.150 62.100 0.076 0.000 0.996 91 T CB 0.453 69.351 68.868 0.051 0.000 0.927 91 T HN 0.416 nan 8.240 nan 0.000 0.456 92 I N 5.305 125.925 120.570 0.084 0.000 2.478 92 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 92 I C -2.504 173.644 176.117 0.051 0.000 1.042 92 I CA -2.766 58.583 61.300 0.082 0.000 1.067 92 I CB 2.413 40.485 38.000 0.120 0.000 1.233 92 I HN 0.302 nan 8.210 nan 0.000 0.431 93 P HA 0.078 nan 4.420 nan 0.000 0.266 93 P C 1.164 178.441 177.300 -0.037 0.000 1.195 93 P CA -0.146 62.994 63.100 0.067 0.000 0.768 93 P CB 0.532 32.361 31.700 0.214 0.000 0.838 94 I N -1.833 118.587 120.570 -0.250 0.000 3.010 94 I HA -0.152 4.018 4.170 -0.000 0.000 0.271 94 I C 0.600 176.465 176.117 -0.421 0.000 1.293 94 I CA 1.409 62.489 61.300 -0.367 0.000 1.452 94 I CB -0.813 36.901 38.000 -0.478 0.000 1.082 94 I HN 0.149 nan 8.210 nan 0.000 0.484 95 F N 2.174 122.132 119.950 0.013 0.000 2.789 95 F HA 0.410 4.937 4.527 -0.000 0.000 0.300 95 F C 1.839 177.648 175.800 0.015 0.000 1.132 95 F CA -0.068 57.940 58.000 0.012 0.000 1.404 95 F CB -0.291 38.715 39.000 0.010 0.000 1.114 95 F HN 0.023 nan 8.300 nan 0.000 0.584 96 A N 1.396 124.299 122.820 0.138 0.000 2.491 96 A HA 0.361 4.681 4.320 -0.000 0.000 0.261 96 A C 0.792 178.418 177.584 0.070 0.000 1.101 96 A CA -0.028 52.070 52.037 0.101 0.000 0.772 96 A CB -0.472 18.578 19.000 0.082 0.000 1.043 96 A HN 0.310 nan 8.150 nan 0.000 0.501 97 T N 0.869 115.462 114.554 0.065 0.000 2.770 97 T HA 0.176 4.526 4.350 -0.000 0.000 0.281 97 T C 1.044 175.767 174.700 0.039 0.000 0.981 97 T CA -0.223 61.906 62.100 0.048 0.000 0.955 97 T CB 0.325 69.219 68.868 0.044 0.000 1.060 97 T HN 0.487 nan 8.240 nan 0.000 0.531 98 N N 0.275 118.994 118.700 0.031 0.000 2.166 98 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 98 N C 2.173 177.694 175.510 0.018 0.000 1.019 98 N CA 1.129 54.194 53.050 0.025 0.000 0.856 98 N CB -0.821 37.678 38.487 0.020 0.000 0.993 98 N HN 0.582 nan 8.380 nan 0.000 0.426 99 S N 0.810 116.521 115.700 0.019 0.000 2.356 99 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 99 S C 1.219 175.828 174.600 0.015 0.000 1.032 99 S CA 0.977 59.185 58.200 0.014 0.000 1.005 99 S CB -0.208 63.001 63.200 0.015 0.000 0.867 99 S HN 0.335 nan 8.310 nan 0.000 0.449 100 D N 0.922 121.337 120.400 0.025 0.000 2.104 100 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 100 D C 2.069 178.382 176.300 0.022 0.000 0.994 100 D CA 0.988 55.005 54.000 0.028 0.000 0.830 100 D CB -0.550 40.276 40.800 0.045 0.000 0.959 100 D HN 0.367 nan 8.370 nan 0.000 0.452 101 C N 0.890 120.204 119.300 0.023 0.000 2.435 101 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 101 C C 2.573 177.557 174.990 -0.011 0.000 1.321 101 C CA 0.248 59.273 59.018 0.011 0.000 1.752 101 C CB -0.781 26.972 27.740 0.021 0.000 1.959 101 C HN 0.396 nan 8.230 nan 0.000 0.500 102 E N 0.420 120.615 120.200 -0.007 0.000 2.106 102 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 102 E C 2.036 178.626 176.600 -0.017 0.000 0.984 102 E CA 0.857 57.247 56.400 -0.017 0.000 0.806 102 E CB -0.206 29.487 29.700 -0.011 0.000 0.750 102 E HN 0.629 nan 8.360 nan 0.000 0.458 103 L N 0.840 122.059 121.223 -0.008 0.000 2.093 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 103 L C 2.109 178.973 176.870 -0.010 0.000 1.085 103 L CA 1.038 55.874 54.840 -0.007 0.000 0.755 103 L CB -0.008 42.051 42.059 0.001 0.000 0.904 103 L HN 0.118 nan 8.230 nan 0.000 0.435 104 I N -1.434 119.130 120.570 -0.010 0.000 2.315 104 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 104 I C 2.272 178.370 176.117 -0.031 0.000 1.117 104 I CA 0.872 62.164 61.300 -0.013 0.000 1.404 104 I CB -0.221 37.775 38.000 -0.007 0.000 1.071 104 I HN 0.089 nan 8.210 nan 0.000 0.419 105 V N 0.881 120.769 119.914 -0.043 0.000 2.358 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 105 V C 2.388 178.455 176.094 -0.044 0.000 1.047 105 V CA 1.709 63.974 62.300 -0.059 0.000 1.035 105 V CB -0.605 31.175 31.823 -0.071 0.000 0.658 105 V HN 0.376 nan 8.190 nan 0.000 0.452 106 K N 0.349 120.729 120.400 -0.032 0.000 2.097 106 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 106 K C 2.287 178.874 176.600 -0.021 0.000 1.049 106 K CA 1.459 57.730 56.287 -0.026 0.000 0.933 106 K CB -0.404 32.085 32.500 -0.019 0.000 0.717 106 K HN 0.476 nan 8.250 nan 0.000 0.442 107 A N 1.227 124.036 122.820 -0.019 0.000 1.933 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 107 A C 2.095 179.670 177.584 -0.016 0.000 1.175 107 A CA 1.446 53.474 52.037 -0.014 0.000 0.628 107 A CB -0.403 18.591 19.000 -0.009 0.000 0.814 107 A HN 0.190 nan 8.150 nan 0.000 0.444 108 M N -1.076 118.510 119.600 -0.023 0.000 2.200 108 M HA -0.171 4.309 4.480 -0.000 0.000 0.265 108 M C 2.390 178.676 176.300 -0.023 0.000 1.066 108 M CA 1.386 56.672 55.300 -0.024 0.000 1.127 108 M CB -0.395 32.184 32.600 -0.035 0.000 1.379 108 M HN 0.497 nan 8.290 nan 0.000 0.420 109 Q N -0.085 119.698 119.800 -0.028 0.000 2.079 109 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 109 Q C 2.238 178.227 176.000 -0.018 0.000 0.974 109 Q CA 1.444 57.232 55.803 -0.026 0.000 0.840 109 Q CB -0.424 28.297 28.738 -0.029 0.000 0.898 109 Q HN 0.660 nan 8.270 nan 0.000 0.430 110 G N 1.289 110.079 108.800 -0.017 0.000 2.422 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 110 G C 1.424 176.316 174.900 -0.012 0.000 1.146 110 G CA 0.587 45.679 45.100 -0.014 0.000 0.769 110 G HN 0.256 nan 8.290 nan 0.000 0.547 111 L N 0.126 121.342 121.223 -0.011 0.000 2.079 111 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 111 L C 2.127 178.993 176.870 -0.008 0.000 1.081 111 L CA 1.568 56.402 54.840 -0.009 0.000 0.752 111 L CB -0.131 41.923 42.059 -0.007 0.000 0.896 111 L HN 0.203 nan 8.230 nan 0.000 0.433 112 L N -0.887 120.331 121.223 -0.008 0.000 2.667 112 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 112 L C 0.881 177.748 176.870 -0.005 0.000 1.138 112 L CA -0.259 54.578 54.840 -0.004 0.000 0.921 112 L CB -0.376 41.682 42.059 -0.002 0.000 1.180 112 L HN 0.083 nan 8.230 nan 0.000 0.487 113 K N 1.322 121.717 120.400 -0.008 0.000 2.414 113 K HA -0.039 4.281 4.320 -0.000 0.000 0.272 113 K C -0.256 176.340 176.600 -0.006 0.000 0.993 113 K CA -0.232 56.050 56.287 -0.008 0.000 0.964 113 K CB 0.549 33.043 32.500 -0.010 0.000 0.925 113 K HN -0.111 nan 8.250 nan 0.000 0.487 114 D N 1.621 122.018 120.400 -0.005 0.000 2.493 114 D HA 0.100 4.740 4.640 -0.000 0.000 0.240 114 D C 0.950 177.248 176.300 -0.005 0.000 1.142 114 D CA 2.102 56.101 54.000 -0.003 0.000 0.872 114 D CB 0.434 41.233 40.800 -0.002 0.000 1.173 114 D HN 0.713 nan 8.370 nan 0.000 0.467 115 G N 2.635 111.432 108.800 -0.004 0.000 2.213 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 115 G C 0.480 175.372 174.900 -0.013 0.000 0.991 115 G CA -0.273 44.823 45.100 -0.007 0.000 0.629 115 G HN 0.553 nan 8.290 nan 0.000 0.517 116 N N 1.365 120.057 118.700 -0.014 0.000 2.445 116 N HA 0.448 5.188 4.740 -0.000 0.000 0.264 116 N C -1.016 174.479 175.510 -0.026 0.000 1.227 116 N CA -1.336 51.702 53.050 -0.020 0.000 0.963 116 N CB 0.859 39.336 38.487 -0.017 0.000 1.188 116 N HN 0.004 nan 8.380 nan 0.000 0.491 117 P HA -0.174 nan 4.420 nan 0.000 0.212 117 P C 1.426 178.704 177.300 -0.037 0.000 1.174 117 P CA 1.239 64.307 63.100 -0.053 0.000 0.934 117 P CB 0.174 31.838 31.700 -0.060 0.000 0.791 118 I N -0.276 120.279 120.570 -0.024 0.000 2.087 118 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 118 I C -0.446 175.670 176.117 -0.002 0.000 1.054 118 I CA 2.534 63.828 61.300 -0.011 0.000 1.311 118 I CB -3.222 34.775 38.000 -0.005 0.000 1.024 118 I HN 0.129 nan 8.210 nan 0.000 0.402 119 P HA -0.064 nan 4.420 nan 0.000 0.220 119 P C 1.764 179.068 177.300 0.007 0.000 1.148 119 P CA 1.342 64.445 63.100 0.005 0.000 0.803 119 P CB -0.009 31.693 31.700 0.003 0.000 0.782 120 S N 0.272 115.973 115.700 0.001 0.000 2.387 120 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 120 S C 2.233 176.847 174.600 0.023 0.000 1.026 120 S CA 1.133 59.338 58.200 0.008 0.000 0.972 120 S CB -0.820 62.377 63.200 -0.005 0.000 0.814 120 S HN 0.190 nan 8.310 nan 0.000 0.477 121 A N 1.821 124.651 122.820 0.016 0.000 1.855 121 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 121 A C 2.065 179.674 177.584 0.043 0.000 1.191 121 A CA 1.109 53.170 52.037 0.040 0.000 0.613 121 A CB -0.746 18.267 19.000 0.022 0.000 0.829 121 A HN 0.447 nan 8.150 nan 0.000 0.442 122 I N -0.056 120.531 120.570 0.028 0.000 2.163 122 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 122 I C 2.905 179.037 176.117 0.025 0.000 1.085 122 I CA 1.229 62.544 61.300 0.026 0.000 1.347 122 I CB -0.362 37.651 38.000 0.021 0.000 1.044 122 I HN 0.350 nan 8.210 nan 0.000 0.408 123 A N 0.402 123.237 122.820 0.024 0.000 2.070 123 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 123 A C 2.061 179.660 177.584 0.025 0.000 1.159 123 A CA 1.650 53.700 52.037 0.022 0.000 0.656 123 A CB -0.509 18.503 19.000 0.021 0.000 0.800 123 A HN 0.458 nan 8.150 nan 0.000 0.453 124 A N -1.192 121.649 122.820 0.035 0.000 2.545 124 A HA 0.374 4.694 4.320 -0.000 0.000 0.277 124 A C 0.631 178.236 177.584 0.035 0.000 1.301 124 A CA 0.026 52.086 52.037 0.039 0.000 0.935 124 A CB -0.348 18.689 19.000 0.063 0.000 1.093 124 A HN 0.369 nan 8.150 nan 0.000 0.519 125 N N 0.037 118.753 118.700 0.027 0.000 2.708 125 N HA -0.140 4.599 4.740 -0.000 0.000 0.249 125 N C -0.109 175.420 175.510 0.031 0.000 1.097 125 N CA 1.317 54.379 53.050 0.019 0.000 0.710 125 N CB -1.092 37.397 38.487 0.004 0.000 1.032 125 N HN 0.517 nan 8.380 nan 0.000 0.551 126 S N -1.713 114.022 115.700 0.059 0.000 2.798 126 S HA 0.874 5.344 4.470 -0.000 0.000 0.312 126 S C 0.932 175.592 174.600 0.101 0.000 1.122 126 S CA -0.151 58.105 58.200 0.094 0.000 0.949 126 S CB 2.279 65.590 63.200 0.185 0.000 1.235 126 S HN 0.389 nan 8.310 nan 0.000 0.552 127 G N -0.171 108.716 108.800 0.146 0.000 3.119 127 G HA2 0.630 4.590 3.960 -0.000 0.000 0.206 127 G HA3 0.630 4.590 3.960 -0.000 0.000 0.206 127 G C -1.089 173.900 174.900 0.148 0.000 1.313 127 G CA -0.565 44.604 45.100 0.116 0.000 1.010 127 G HN 0.489 nan 8.290 nan 0.000 0.578 128 I N 0.864 121.487 120.570 0.089 0.000 2.385 128 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 128 I C -0.362 175.807 176.117 0.086 0.000 0.988 128 I CA -0.618 60.681 61.300 -0.002 0.000 1.265 128 I CB 0.483 38.466 38.000 -0.028 0.000 1.388 128 I HN 0.664 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758