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 1frs_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFEEFVLV DNGGTGDVKV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSANNRKYTV KVEVPKVATQ VQGGVELPVA AWRSYMNMEL TIPVFATNDD DATA SEQUENCE CALIVKALQG TFKTGNPIAT 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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 S N -0.706 115.015 115.700 0.034 0.000 2.747 2 S HA 0.110 4.580 4.470 -0.000 0.000 0.480 2 S C -0.843 173.795 174.600 0.063 0.000 0.727 2 S CA 0.373 58.597 58.200 0.039 0.000 1.504 2 S CB -1.002 62.217 63.200 0.031 0.000 1.105 2 S HN 1.091 nan 8.310 nan 0.000 0.344 3 N N 2.288 121.045 118.700 0.094 0.000 2.382 3 N HA 0.142 4.882 4.740 -0.000 0.000 0.200 3 N C 0.068 175.753 175.510 0.292 0.000 1.122 3 N CA -0.019 53.116 53.050 0.142 0.000 0.870 3 N CB -0.028 38.534 38.487 0.124 0.000 1.176 3 N HN 0.529 nan 8.380 nan 0.000 0.474 4 F N 3.679 123.623 119.950 -0.010 0.000 2.516 4 F HA 0.151 4.678 4.527 -0.000 0.000 0.351 4 F C -0.043 175.784 175.800 0.045 0.000 1.208 4 F CA -0.343 57.626 58.000 -0.052 0.000 1.073 4 F CB -1.156 37.628 39.000 -0.360 0.000 1.203 4 F HN -0.002 nan 8.300 nan 0.000 0.602 5 E N 1.823 122.313 120.200 0.483 0.000 2.407 5 E HA 0.146 4.496 4.350 -0.000 0.000 0.279 5 E C -1.177 175.769 176.600 0.576 0.000 1.012 5 E CA -1.095 55.495 56.400 0.317 0.000 0.800 5 E CB 1.301 31.128 29.700 0.211 0.000 1.276 5 E HN 0.476 nan 8.360 nan 0.000 0.452 6 E N 1.472 121.891 120.200 0.365 0.000 2.508 6 E HA 0.144 4.494 4.350 -0.000 0.000 0.266 6 E C -0.978 175.844 176.600 0.370 0.000 1.010 6 E CA 0.286 56.876 56.400 0.316 0.000 0.955 6 E CB 0.330 30.110 29.700 0.135 0.000 0.946 6 E HN 0.375 nan 8.360 nan 0.000 0.454 7 F N 0.434 120.394 119.950 0.018 0.000 2.831 7 F HA 0.505 5.032 4.527 -0.000 0.000 0.318 7 F C -1.765 173.984 175.800 -0.085 0.000 1.174 7 F CA -1.319 56.652 58.000 -0.049 0.000 0.918 7 F CB 0.663 39.602 39.000 -0.100 0.000 1.364 7 F HN 0.079 nan 8.300 nan 0.000 0.475 8 V N 2.748 122.657 119.914 -0.008 0.000 2.350 8 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 8 V C 0.422 176.432 176.094 -0.140 0.000 1.028 8 V CA -0.290 61.913 62.300 -0.162 0.000 0.860 8 V CB 0.934 32.724 31.823 -0.055 0.000 0.990 8 V HN 0.888 nan 8.190 nan 0.000 0.453 9 L N 6.471 127.462 121.223 -0.388 0.000 2.130 9 L HA 0.335 4.675 4.340 -0.000 0.000 0.200 9 L C 0.689 177.462 176.870 -0.162 0.000 1.075 9 L CA 1.873 56.552 54.840 -0.269 0.000 0.768 9 L CB 0.370 42.192 42.059 -0.395 0.000 0.933 9 L HN 0.397 nan 8.230 nan 0.000 0.451 10 V N 1.397 121.170 119.914 -0.235 0.000 2.378 10 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 10 V C -1.107 174.912 176.094 -0.123 0.000 1.016 10 V CA -0.736 61.471 62.300 -0.155 0.000 0.840 10 V CB 1.240 32.954 31.823 -0.181 0.000 0.994 10 V HN 0.251 nan 8.190 nan 0.000 0.431 11 D N 4.589 124.948 120.400 -0.069 0.000 2.494 11 D HA 0.125 4.765 4.640 -0.000 0.000 0.217 11 D C 0.304 176.583 176.300 -0.036 0.000 1.153 11 D CA -0.028 53.944 54.000 -0.047 0.000 0.954 11 D CB 0.170 40.955 40.800 -0.025 0.000 1.034 11 D HN 0.359 nan 8.370 nan 0.000 0.518 12 N N 2.544 121.218 118.700 -0.044 0.000 3.259 12 N HA 0.241 4.981 4.740 -0.000 0.000 0.308 12 N C 1.192 176.689 175.510 -0.022 0.000 1.334 12 N CA 0.492 53.524 53.050 -0.030 0.000 1.202 12 N CB 0.098 38.566 38.487 -0.033 0.000 1.485 12 N HN 0.653 nan 8.380 nan 0.000 0.549 13 G N 1.100 109.889 108.800 -0.018 0.000 3.181 13 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.322 13 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.322 13 G C 0.727 175.617 174.900 -0.016 0.000 1.246 13 G CA 0.436 45.528 45.100 -0.013 0.000 0.989 13 G HN 0.590 nan 8.290 nan 0.000 0.607 14 G N -1.067 107.723 108.800 -0.017 0.000 3.443 14 G HA2 0.493 4.452 3.960 -0.000 0.000 0.252 14 G HA3 0.493 4.452 3.960 -0.000 0.000 0.252 14 G C 0.100 174.987 174.900 -0.022 0.000 1.015 14 G CA 1.608 46.698 45.100 -0.018 0.000 0.891 14 G HN 1.280 nan 8.290 nan 0.000 0.510 15 T N -0.130 114.411 114.554 -0.023 0.000 2.949 15 T HA 0.495 4.845 4.350 -0.000 0.000 0.300 15 T C 0.599 175.283 174.700 -0.027 0.000 0.988 15 T CA 0.757 62.843 62.100 -0.023 0.000 0.993 15 T CB 0.490 69.349 68.868 -0.015 0.000 0.984 15 T HN 1.251 nan 8.240 nan 0.000 0.442 16 G N 4.099 112.878 108.800 -0.034 0.000 2.256 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.272 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.272 16 G C -0.325 174.537 174.900 -0.064 0.000 1.076 16 G CA -0.203 44.872 45.100 -0.041 0.000 0.882 16 G HN 0.709 nan 8.290 nan 0.000 0.497 17 D N -0.748 119.607 120.400 -0.074 0.000 2.329 17 D HA 0.532 5.172 4.640 -0.000 0.000 0.246 17 D C 0.805 177.011 176.300 -0.156 0.000 1.111 17 D CA 0.451 54.389 54.000 -0.103 0.000 0.941 17 D CB 1.788 42.541 40.800 -0.079 0.000 1.169 17 D HN 0.846 nan 8.370 nan 0.000 0.441 18 V N -1.343 118.425 119.914 -0.243 0.000 2.444 18 V HA 0.549 4.669 4.120 -0.000 0.000 0.294 18 V C -0.320 175.568 176.094 -0.343 0.000 1.022 18 V CA -0.890 61.208 62.300 -0.337 0.000 0.850 18 V CB 1.358 32.812 31.823 -0.615 0.000 0.992 18 V HN 0.271 nan 8.190 nan 0.000 0.426 19 K N 3.190 123.430 120.400 -0.267 0.000 2.118 19 K HA 0.850 5.170 4.320 -0.000 0.000 0.254 19 K C -1.211 175.223 176.600 -0.275 0.000 0.961 19 K CA -0.853 55.274 56.287 -0.266 0.000 0.876 19 K CB 2.498 34.909 32.500 -0.149 0.000 1.077 19 K HN 0.561 nan 8.250 nan 0.000 0.440 20 V N 1.418 121.123 119.914 -0.349 0.000 2.638 20 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 20 V C -1.118 174.966 176.094 -0.017 0.000 1.052 20 V CA -0.552 61.602 62.300 -0.243 0.000 0.885 20 V CB 1.756 33.254 31.823 -0.542 0.000 0.999 20 V HN 0.954 nan 8.190 nan 0.000 0.424 21 A N 7.462 130.374 122.820 0.153 0.000 2.354 21 A HA 0.981 5.301 4.320 -0.000 0.000 0.321 21 A C -2.815 174.916 177.584 0.245 0.000 1.125 21 A CA -2.055 50.112 52.037 0.216 0.000 0.799 21 A CB 1.631 20.666 19.000 0.058 0.000 1.293 21 A HN 0.573 nan 8.150 nan 0.000 0.452 22 P HA -0.021 nan 4.420 nan 0.000 0.260 22 P C 0.412 177.579 177.300 -0.221 0.000 1.172 22 P CA 0.897 63.723 63.100 -0.456 0.000 0.760 22 P CB 0.775 31.818 31.700 -1.096 0.000 0.773 23 S N 0.971 116.616 115.700 -0.093 0.000 2.651 23 S HA 0.183 4.653 4.470 -0.000 0.000 0.259 23 S C 0.397 175.027 174.600 0.051 0.000 1.073 23 S CA -0.195 58.008 58.200 0.005 0.000 1.090 23 S CB 0.217 63.463 63.200 0.076 0.000 1.042 23 S HN 0.491 nan 8.310 nan 0.000 0.581 24 N N -0.409 118.370 118.700 0.132 0.000 2.928 24 N HA 0.336 5.076 4.740 -0.000 0.000 0.247 24 N C -2.204 173.527 175.510 0.370 0.000 1.141 24 N CA -0.474 52.688 53.050 0.187 0.000 0.977 24 N CB 1.291 39.862 38.487 0.140 0.000 1.663 24 N HN 0.078 nan 8.380 nan 0.000 0.509 25 F N 1.771 121.795 119.950 0.123 0.000 2.815 25 F HA 0.590 5.117 4.527 0.000 0.000 0.335 25 F C -0.027 175.798 175.800 0.042 0.000 1.179 25 F CA -0.475 57.598 58.000 0.122 0.000 1.204 25 F CB -0.017 39.124 39.000 0.236 0.000 1.050 25 F HN 0.551 nan 8.300 nan 0.000 0.510 26 A N 1.204 124.025 122.820 0.002 0.000 2.492 26 A HA 0.270 4.590 4.320 -0.000 0.000 0.254 26 A C 1.042 178.506 177.584 -0.199 0.000 1.091 26 A CA 0.492 52.468 52.037 -0.102 0.000 0.768 26 A CB -0.194 18.790 19.000 -0.027 0.000 1.028 26 A HN 0.565 nan 8.150 nan 0.000 0.498 27 N N 0.870 119.415 118.700 -0.259 0.000 2.818 27 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 27 N C 0.855 176.171 175.510 -0.324 0.000 1.108 27 N CA 1.552 54.461 53.050 -0.236 0.000 0.745 27 N CB -1.237 37.171 38.487 -0.131 0.000 1.104 27 N HN 2.083 nan 8.380 nan 0.000 0.557 28 G N -1.094 107.310 108.800 -0.659 0.000 2.179 28 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 28 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 28 G C 0.007 174.707 174.900 -0.333 0.000 1.010 28 G CA 0.521 45.166 45.100 -0.757 0.000 0.736 28 G HN 0.412 nan 8.290 nan 0.000 0.513 29 V N 0.788 120.558 119.914 -0.240 0.000 2.370 29 V HA 0.725 4.844 4.120 -0.000 0.000 0.283 29 V C 0.747 176.906 176.094 0.108 0.000 1.023 29 V CA -0.240 62.050 62.300 -0.016 0.000 0.857 29 V CB 1.510 33.324 31.823 -0.014 0.000 0.985 29 V HN 1.005 nan 8.190 nan 0.000 0.443 30 A N 4.814 127.654 122.820 0.033 0.000 2.362 30 A HA 0.560 4.880 4.320 -0.000 0.000 0.276 30 A C 0.004 177.484 177.584 -0.174 0.000 1.153 30 A CA -0.220 51.594 52.037 -0.370 0.000 0.813 30 A CB 0.234 18.730 19.000 -0.838 0.000 1.081 30 A HN 0.851 nan 8.150 nan 0.000 0.507 31 E N 2.930 123.123 120.200 -0.013 0.000 2.176 31 E HA 0.418 4.768 4.350 -0.000 0.000 0.267 31 E C -1.425 175.320 176.600 0.240 0.000 0.893 31 E CA -0.510 56.004 56.400 0.190 0.000 0.761 31 E CB 1.004 30.822 29.700 0.196 0.000 1.133 31 E HN 0.758 nan 8.360 nan 0.000 0.409 32 W N 5.187 126.660 121.300 0.290 0.000 2.736 32 W HA 0.594 5.254 4.660 -0.000 0.000 0.335 32 W C -0.355 176.248 176.519 0.141 0.000 1.059 32 W CA -0.771 56.726 57.345 0.254 0.000 1.226 32 W CB 1.822 31.452 29.460 0.283 0.000 1.416 32 W HN 0.462 nan 8.180 nan 0.000 0.505 33 I N 1.539 122.304 120.570 0.326 0.000 2.994 33 I HA 0.270 4.440 4.170 -0.000 0.000 0.306 33 I C 0.517 176.702 176.117 0.113 0.000 1.195 33 I CA -0.300 61.117 61.300 0.194 0.000 1.001 33 I CB 2.266 40.358 38.000 0.154 0.000 1.244 33 I HN 0.425 nan 8.210 nan 0.000 0.437 34 S N 2.875 118.634 115.700 0.098 0.000 2.598 34 S HA 0.238 4.708 4.470 -0.000 0.000 0.267 34 S C 0.137 174.763 174.600 0.042 0.000 1.189 34 S CA -0.405 57.818 58.200 0.038 0.000 1.010 34 S CB 1.092 64.352 63.200 0.099 0.000 1.084 34 S HN 0.585 nan 8.310 nan 0.000 0.541 35 S N 1.366 117.079 115.700 0.022 0.000 2.665 35 S HA 0.462 4.932 4.470 -0.000 0.000 0.230 35 S C -0.779 173.838 174.600 0.029 0.000 1.326 35 S CA -0.758 57.454 58.200 0.020 0.000 1.055 35 S CB -1.732 61.467 63.200 -0.001 0.000 1.178 35 S HN 0.611 nan 8.310 nan 0.000 0.489 36 N N 0.594 119.316 118.700 0.038 0.000 3.204 36 N HA 0.327 5.067 4.740 -0.000 0.000 0.285 36 N C -1.093 174.426 175.510 0.015 0.000 1.536 36 N CA -0.627 52.441 53.050 0.029 0.000 0.832 36 N CB 1.691 40.209 38.487 0.051 0.000 1.645 36 N HN 0.552 nan 8.380 nan 0.000 0.586 37 S N -0.405 115.293 115.700 -0.004 0.000 2.585 37 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 37 S C 1.054 175.652 174.600 -0.002 0.000 1.339 37 S CA -0.308 57.886 58.200 -0.011 0.000 1.028 37 S CB 1.695 64.875 63.200 -0.034 0.000 0.906 37 S HN 0.576 nan 8.310 nan 0.000 0.528 38 R N 1.106 121.610 120.500 0.007 0.000 2.237 38 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 38 R C 2.122 178.429 176.300 0.011 0.000 1.080 38 R CA 1.321 57.433 56.100 0.021 0.000 0.995 38 R CB -0.519 29.799 30.300 0.031 0.000 0.875 38 R HN 0.842 nan 8.270 nan 0.000 0.462 39 S N 0.384 116.078 115.700 -0.009 0.000 2.359 39 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 39 S C 1.524 176.096 174.600 -0.047 0.000 1.035 39 S CA 1.170 59.355 58.200 -0.025 0.000 1.018 39 S CB -0.135 63.028 63.200 -0.062 0.000 0.876 39 S HN 0.443 nan 8.310 nan 0.000 0.448 40 Q N 0.422 120.189 119.800 -0.056 0.000 2.319 40 Q HA 0.446 4.786 4.340 -0.000 0.000 0.202 40 Q C 0.440 176.401 176.000 -0.064 0.000 0.896 40 Q CA -0.173 55.585 55.803 -0.075 0.000 0.942 40 Q CB 0.289 28.979 28.738 -0.080 0.000 1.083 40 Q HN 0.549 nan 8.270 nan 0.000 0.510 41 A N 0.212 123.020 122.820 -0.021 0.000 2.366 41 A HA 0.291 4.611 4.320 -0.000 0.000 0.249 41 A C -0.907 176.687 177.584 0.017 0.000 1.084 41 A CA -0.203 51.861 52.037 0.046 0.000 0.794 41 A CB 0.191 19.233 19.000 0.070 0.000 1.034 41 A HN 0.169 nan 8.150 nan 0.000 0.491 42 Y N 0.346 120.636 120.300 -0.016 0.000 2.320 42 Y HA 0.547 5.097 4.550 -0.000 0.000 0.324 42 Y C 0.611 176.520 175.900 0.015 0.000 1.190 42 Y CA 0.146 58.233 58.100 -0.022 0.000 1.215 42 Y CB 1.262 39.692 38.460 -0.049 0.000 1.221 42 Y HN 0.704 nan 8.280 nan 0.000 0.486 43 K N 1.311 121.822 120.400 0.185 0.000 2.523 43 K HA 0.764 5.084 4.320 -0.000 0.000 0.257 43 K C -2.373 174.352 176.600 0.208 0.000 0.932 43 K CA -0.628 55.776 56.287 0.195 0.000 0.812 43 K CB 2.124 34.721 32.500 0.163 0.000 1.326 43 K HN 0.533 nan 8.250 nan 0.000 0.433 44 V N 2.248 122.336 119.914 0.290 0.000 2.789 44 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 44 V C -0.913 175.447 176.094 0.443 0.000 1.073 44 V CA -0.320 62.166 62.300 0.310 0.000 0.921 44 V CB 2.329 34.307 31.823 0.259 0.000 1.009 44 V HN 1.053 nan 8.190 nan 0.000 0.426 45 T N 0.549 115.319 114.554 0.360 0.000 2.883 45 T HA 0.743 5.093 4.350 -0.000 0.000 0.301 45 T C -1.002 173.881 174.700 0.306 0.000 1.158 45 T CA -0.779 61.532 62.100 0.353 0.000 1.007 45 T CB 1.670 70.675 68.868 0.229 0.000 1.186 45 T HN 1.031 nan 8.240 nan 0.000 0.499 46 C N 1.990 121.452 119.300 0.270 0.000 3.006 46 C HA 0.867 5.327 4.460 -0.000 0.000 0.359 46 C C -1.410 173.686 174.990 0.175 0.000 1.103 46 C CA 0.064 59.224 59.018 0.236 0.000 1.286 46 C CB 0.551 28.474 27.740 0.305 0.000 1.694 46 C HN 1.480 nan 8.230 nan 0.000 0.511 47 S N 3.598 119.394 115.700 0.160 0.000 2.537 47 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 47 S C -1.188 173.434 174.600 0.037 0.000 1.142 47 S CA -0.685 57.571 58.200 0.093 0.000 0.870 47 S CB 1.087 64.311 63.200 0.038 0.000 1.112 47 S HN 1.396 nan 8.310 nan 0.000 0.466 48 V N 0.978 120.854 119.914 -0.064 0.000 2.715 48 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 48 V C -0.144 175.837 176.094 -0.187 0.000 1.054 48 V CA -1.019 61.097 62.300 -0.308 0.000 0.928 48 V CB 1.204 32.748 31.823 -0.464 0.000 1.007 48 V HN 1.217 nan 8.190 nan 0.000 0.437 49 R N 1.764 122.139 120.500 -0.208 0.000 2.710 49 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 49 R C -1.139 175.069 176.300 -0.153 0.000 1.021 49 R CA -0.896 55.120 56.100 -0.140 0.000 0.889 49 R CB 1.903 32.147 30.300 -0.093 0.000 1.243 49 R HN 0.657 nan 8.270 nan 0.000 0.464 50 Q N 1.039 120.769 119.800 -0.116 0.000 2.261 50 Q HA 0.280 4.620 4.340 -0.000 0.000 0.252 50 Q C -0.186 175.764 176.000 -0.083 0.000 0.915 50 Q CA 0.052 55.791 55.803 -0.106 0.000 0.915 50 Q CB 1.462 30.147 28.738 -0.088 0.000 1.204 50 Q HN 0.863 nan 8.270 nan 0.000 0.421 51 S N 1.700 117.353 115.700 -0.078 0.000 3.049 51 S HA 0.282 4.752 4.470 -0.000 0.000 0.182 51 S C 0.412 174.982 174.600 -0.050 0.000 0.725 51 S CA 0.027 58.192 58.200 -0.058 0.000 0.811 51 S CB -0.091 63.079 63.200 -0.051 0.000 0.801 51 S HN 0.500 nan 8.310 nan 0.000 0.627 52 S N 1.287 116.956 115.700 -0.050 0.000 2.661 52 S HA 0.693 5.163 4.470 -0.000 0.000 0.265 52 S C 0.991 175.558 174.600 -0.055 0.000 1.225 52 S CA -0.090 58.084 58.200 -0.043 0.000 0.986 52 S CB 0.857 64.035 63.200 -0.036 0.000 1.008 52 S HN 0.830 nan 8.310 nan 0.000 0.565 53 A N 0.644 123.434 122.820 -0.049 0.000 2.278 53 A HA 0.152 4.472 4.320 -0.000 0.000 0.212 53 A C 0.909 178.437 177.584 -0.094 0.000 1.213 53 A CA 0.071 52.071 52.037 -0.062 0.000 0.840 53 A CB -0.421 18.554 19.000 -0.043 0.000 0.866 53 A HN 0.635 nan 8.150 nan 0.000 0.489 54 N N 0.184 118.826 118.700 -0.097 0.000 2.184 54 N HA 0.097 4.837 4.740 -0.000 0.000 0.206 54 N C -0.697 174.713 175.510 -0.167 0.000 1.151 54 N CA 0.077 53.031 53.050 -0.160 0.000 0.878 54 N CB 0.453 38.876 38.487 -0.106 0.000 1.014 54 N HN 0.334 nan 8.380 nan 0.000 0.512 55 N N 0.427 119.055 118.700 -0.119 0.000 2.455 55 N HA 0.419 5.159 4.740 -0.000 0.000 0.278 55 N C -0.582 174.866 175.510 -0.103 0.000 1.291 55 N CA -0.350 52.640 53.050 -0.101 0.000 0.780 55 N CB 2.397 40.846 38.487 -0.063 0.000 1.520 55 N HN -0.108 nan 8.380 nan 0.000 0.486 56 R N 0.580 121.020 120.500 -0.100 0.000 2.912 56 R HA 0.585 4.925 4.340 -0.000 0.000 0.262 56 R C -0.653 175.567 176.300 -0.133 0.000 1.057 56 R CA -0.809 55.205 56.100 -0.143 0.000 0.981 56 R CB 2.200 32.383 30.300 -0.194 0.000 1.201 56 R HN 0.319 nan 8.270 nan 0.000 0.484 57 K N 1.468 121.747 120.400 -0.203 0.000 2.535 57 K HA 0.326 4.646 4.320 -0.000 0.000 0.250 57 K C -1.619 174.852 176.600 -0.215 0.000 0.948 57 K CA -0.558 55.652 56.287 -0.128 0.000 0.796 57 K CB 1.840 34.303 32.500 -0.060 0.000 1.216 57 K HN 0.392 nan 8.250 nan 0.000 0.432 58 Y N 0.556 120.864 120.300 0.014 0.000 2.361 58 Y HA 0.325 4.875 4.550 0.000 0.000 0.332 58 Y C 0.295 176.215 175.900 0.033 0.000 1.101 58 Y CA -0.132 57.983 58.100 0.025 0.000 1.137 58 Y CB 2.123 40.599 38.460 0.026 0.000 1.207 58 Y HN 0.380 nan 8.280 nan 0.000 0.463 59 T N 2.537 117.206 114.554 0.192 0.000 2.949 59 T HA 0.571 4.921 4.350 -0.000 0.000 0.300 59 T C -1.176 173.613 174.700 0.148 0.000 0.988 59 T CA -0.658 61.521 62.100 0.132 0.000 0.993 59 T CB 0.852 69.769 68.868 0.082 0.000 0.984 59 T HN 0.294 nan 8.240 nan 0.000 0.442 60 V N 3.745 123.743 119.914 0.140 0.000 2.656 60 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 60 V C -0.588 175.585 176.094 0.131 0.000 1.051 60 V CA -0.881 61.504 62.300 0.143 0.000 0.893 60 V CB 2.235 34.135 31.823 0.129 0.000 0.999 60 V HN 0.770 nan 8.190 nan 0.000 0.426 61 K N 2.950 123.437 120.400 0.144 0.000 2.469 61 K HA 0.877 5.197 4.320 -0.000 0.000 0.254 61 K C -1.815 174.874 176.600 0.147 0.000 0.939 61 K CA -0.809 55.562 56.287 0.140 0.000 0.812 61 K CB 2.921 35.509 32.500 0.146 0.000 1.301 61 K HN 0.388 nan 8.250 nan 0.000 0.433 62 V N 1.164 121.155 119.914 0.129 0.000 2.760 62 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 62 V C -0.929 175.215 176.094 0.083 0.000 1.077 62 V CA -0.948 61.416 62.300 0.107 0.000 0.910 62 V CB 1.906 33.769 31.823 0.065 0.000 1.008 62 V HN 0.740 nan 8.190 nan 0.000 0.424 63 E N 2.467 122.695 120.200 0.047 0.000 2.210 63 E HA 0.738 5.088 4.350 -0.000 0.000 0.266 63 E C -1.565 174.936 176.600 -0.165 0.000 0.883 63 E CA -0.704 55.640 56.400 -0.092 0.000 0.761 63 E CB 2.912 32.568 29.700 -0.074 0.000 1.156 63 E HN 0.435 nan 8.360 nan 0.000 0.412 64 V N 4.260 124.006 119.914 -0.281 0.000 2.588 64 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 64 V C -2.163 173.671 176.094 -0.434 0.000 1.042 64 V CA -1.848 60.220 62.300 -0.386 0.000 0.877 64 V CB 1.931 33.618 31.823 -0.227 0.000 0.996 64 V HN 0.606 nan 8.190 nan 0.000 0.425 65 P HA 0.214 nan 4.420 nan 0.000 0.274 65 P C -1.145 176.056 177.300 -0.164 0.000 1.256 65 P CA -0.615 62.303 63.100 -0.304 0.000 0.795 65 P CB 1.262 32.775 31.700 -0.311 0.000 1.038 66 K N 0.739 121.139 120.400 0.000 0.000 2.201 66 K HA 0.311 4.631 4.320 -0.000 0.000 0.278 66 K C 0.204 176.905 176.600 0.168 0.000 1.027 66 K CA -0.550 55.777 56.287 0.068 0.000 0.909 66 K CB 0.717 33.276 32.500 0.098 0.000 1.062 66 K HN 0.127 nan 8.250 nan 0.000 0.465 67 V N 2.746 122.722 119.914 0.104 0.000 3.455 67 V HA 0.152 4.272 4.120 -0.000 0.000 0.250 67 V C 0.574 176.746 176.094 0.131 0.000 1.230 67 V CA 0.179 62.542 62.300 0.106 0.000 1.105 67 V CB 0.170 32.033 31.823 0.067 0.000 0.850 67 V HN 0.885 nan 8.190 nan 0.000 0.461 68 A N 1.719 124.607 122.820 0.114 0.000 2.573 68 A HA 0.277 4.597 4.320 -0.000 0.000 0.250 68 A C 1.448 179.131 177.584 0.165 0.000 1.049 68 A CA 1.169 53.266 52.037 0.100 0.000 0.767 68 A CB -0.846 18.188 19.000 0.055 0.000 0.965 68 A HN 1.617 nan 8.150 nan 0.000 0.514 69 T N -0.516 114.118 114.554 0.135 0.000 6.157 69 T HA -0.277 4.073 4.350 -0.000 0.000 0.281 69 T C 0.306 175.118 174.700 0.188 0.000 2.039 69 T CA 1.663 63.857 62.100 0.158 0.000 3.312 69 T CB -2.252 66.726 68.868 0.182 0.000 1.589 69 T HN 1.231 nan 8.240 nan 0.000 1.129 70 Q N 0.161 120.052 119.800 0.151 0.000 2.474 70 Q HA 0.472 4.812 4.340 -0.000 0.000 0.256 70 Q C -0.473 175.460 176.000 -0.111 0.000 1.048 70 Q CA 0.304 56.084 55.803 -0.037 0.000 0.922 70 Q CB 0.945 29.678 28.738 -0.009 0.000 1.288 70 Q HN 0.552 nan 8.270 nan 0.000 0.484 71 V N 3.490 123.271 119.914 -0.221 0.000 2.443 71 V HA 0.178 4.298 4.120 -0.000 0.000 0.293 71 V C -0.389 175.615 176.094 -0.149 0.000 1.021 71 V CA -0.676 61.539 62.300 -0.141 0.000 0.848 71 V CB 1.468 33.208 31.823 -0.139 0.000 0.998 71 V HN 0.792 nan 8.190 nan 0.000 0.424 72 Q N 2.236 121.980 119.800 -0.092 0.000 2.300 72 Q HA 0.389 4.729 4.340 -0.000 0.000 0.280 72 Q C 1.334 177.285 176.000 -0.081 0.000 1.033 72 Q CA 1.464 57.219 55.803 -0.080 0.000 0.903 72 Q CB 0.689 29.400 28.738 -0.045 0.000 1.195 72 Q HN 1.194 nan 8.270 nan 0.000 0.386 73 G N 2.308 111.056 108.800 -0.087 0.000 2.268 73 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 73 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 73 G C 0.425 175.268 174.900 -0.094 0.000 1.010 73 G CA -0.254 44.801 45.100 -0.075 0.000 0.618 73 G HN 0.908 nan 8.290 nan 0.000 0.516 74 G N -0.652 108.069 108.800 -0.132 0.000 2.634 74 G HA2 0.509 4.469 3.960 -0.000 0.000 0.255 74 G HA3 0.509 4.469 3.960 -0.000 0.000 0.255 74 G C -0.003 174.801 174.900 -0.160 0.000 1.205 74 G CA 0.359 45.373 45.100 -0.143 0.000 0.884 74 G HN 0.964 nan 8.290 nan 0.000 0.549 75 V N 1.309 121.147 119.914 -0.125 0.000 2.334 75 V HA 0.220 4.340 4.120 -0.000 0.000 0.267 75 V C -0.072 175.938 176.094 -0.140 0.000 1.040 75 V CA -0.165 62.073 62.300 -0.102 0.000 0.866 75 V CB 0.715 32.504 31.823 -0.057 0.000 1.019 75 V HN 0.711 nan 8.190 nan 0.000 0.468 76 E N 6.172 126.246 120.200 -0.211 0.000 2.121 76 E HA 0.333 4.683 4.350 -0.000 0.000 0.255 76 E C -1.230 175.342 176.600 -0.046 0.000 0.906 76 E CA -0.724 55.487 56.400 -0.316 0.000 0.745 76 E CB 1.510 30.635 29.700 -0.957 0.000 1.155 76 E HN 0.320 nan 8.360 nan 0.000 0.424 77 L N 3.805 125.094 121.223 0.110 0.000 2.322 77 L HA 0.562 4.902 4.340 -0.000 0.000 0.279 77 L C -2.183 174.848 176.870 0.269 0.000 1.036 77 L CA -2.311 52.639 54.840 0.183 0.000 0.807 77 L CB 0.498 42.619 42.059 0.104 0.000 1.226 77 L HN 0.324 nan 8.230 nan 0.000 0.433 78 P HA 0.449 nan 4.420 nan 0.000 0.304 78 P C 0.826 178.289 177.300 0.272 0.000 1.381 78 P CA -0.782 62.434 63.100 0.193 0.000 0.995 78 P CB 1.808 33.576 31.700 0.114 0.000 1.194 79 V N 1.425 121.474 119.914 0.225 0.000 2.313 79 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 79 V C 2.262 178.502 176.094 0.243 0.000 1.070 79 V CA 2.716 65.162 62.300 0.244 0.000 1.057 79 V CB -1.848 30.077 31.823 0.170 0.000 0.653 79 V HN 0.751 nan 8.190 nan 0.000 0.450 80 A N -0.243 122.690 122.820 0.189 0.000 2.121 80 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 80 A C 2.344 179.974 177.584 0.075 0.000 1.154 80 A CA 1.629 53.774 52.037 0.180 0.000 0.679 80 A CB -0.577 18.510 19.000 0.145 0.000 0.795 80 A HN 0.634 nan 8.150 nan 0.000 0.458 81 A N -1.319 121.497 122.820 -0.007 0.000 1.968 81 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 81 A C 1.645 179.001 177.584 -0.381 0.000 1.169 81 A CA 0.928 52.819 52.037 -0.243 0.000 0.638 81 A CB -0.695 18.036 19.000 -0.449 0.000 0.812 81 A HN 0.743 nan 8.150 nan 0.000 0.446 82 W N 0.523 121.807 121.300 -0.026 0.000 3.345 82 W HA 0.219 4.879 4.660 -0.000 0.000 0.282 82 W C 0.434 176.879 176.519 -0.123 0.000 1.302 82 W CA -0.222 57.085 57.345 -0.063 0.000 1.724 82 W CB 0.349 29.777 29.460 -0.053 0.000 1.104 82 W HN 0.103 nan 8.180 nan 0.000 0.694 83 R N -0.571 119.913 120.500 -0.027 0.000 2.707 83 R HA 0.485 4.825 4.340 -0.000 0.000 0.272 83 R C -0.827 175.254 176.300 -0.365 0.000 1.011 83 R CA -0.756 55.193 56.100 -0.252 0.000 0.893 83 R CB 1.469 31.467 30.300 -0.503 0.000 1.233 83 R HN -0.299 nan 8.270 nan 0.000 0.464 84 S N 1.036 116.495 115.700 -0.402 0.000 2.537 84 S HA 0.674 5.144 4.470 -0.000 0.000 0.301 84 S C -1.201 173.208 174.600 -0.318 0.000 1.092 84 S CA -0.600 57.458 58.200 -0.237 0.000 1.048 84 S CB 0.904 64.024 63.200 -0.133 0.000 1.053 84 S HN 0.402 nan 8.310 nan 0.000 0.501 85 Y N 1.311 121.608 120.300 -0.005 0.000 2.462 85 Y HA 0.613 5.163 4.550 0.000 0.000 0.346 85 Y C 0.072 175.978 175.900 0.010 0.000 0.976 85 Y CA -0.907 57.197 58.100 0.007 0.000 1.044 85 Y CB 1.508 39.978 38.460 0.016 0.000 1.230 85 Y HN 0.396 nan 8.280 nan 0.000 0.455 86 M N 3.422 123.129 119.600 0.178 0.000 2.535 86 M HA 0.465 4.945 4.480 -0.000 0.000 0.314 86 M C -1.840 174.534 176.300 0.123 0.000 1.153 86 M CA -0.345 55.020 55.300 0.109 0.000 0.924 86 M CB 2.076 34.706 32.600 0.051 0.000 1.710 86 M HN 0.856 nan 8.290 nan 0.000 0.451 87 N N 4.386 123.149 118.700 0.105 0.000 2.369 87 N HA 0.487 5.227 4.740 -0.000 0.000 0.287 87 N C -2.137 173.434 175.510 0.102 0.000 1.067 87 N CA -0.228 52.883 53.050 0.101 0.000 0.888 87 N CB 2.428 40.967 38.487 0.085 0.000 1.616 87 N HN 0.823 nan 8.380 nan 0.000 0.482 88 M N 1.945 121.607 119.600 0.103 0.000 2.378 88 M HA 0.342 4.822 4.480 -0.000 0.000 0.289 88 M C -1.532 174.828 176.300 0.100 0.000 1.136 88 M CA -0.455 54.910 55.300 0.109 0.000 0.917 88 M CB 2.376 35.054 32.600 0.130 0.000 1.669 88 M HN 0.398 nan 8.290 nan 0.000 0.461 89 E N 2.756 123.009 120.200 0.088 0.000 2.210 89 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 89 E C -1.791 174.861 176.600 0.086 0.000 0.883 89 E CA -0.794 55.656 56.400 0.083 0.000 0.761 89 E CB 2.943 32.678 29.700 0.058 0.000 1.156 89 E HN 0.384 nan 8.360 nan 0.000 0.412 90 L N 2.542 123.834 121.223 0.115 0.000 2.376 90 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 90 L C -1.145 175.799 176.870 0.123 0.000 0.987 90 L CA -0.167 54.744 54.840 0.119 0.000 0.828 90 L CB 1.932 44.082 42.059 0.152 0.000 1.249 90 L HN 0.405 nan 8.230 nan 0.000 0.409 91 T N 6.815 121.415 114.554 0.076 0.000 2.756 91 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 91 T C -0.161 174.568 174.700 0.048 0.000 0.985 91 T CA 0.009 62.136 62.100 0.045 0.000 0.955 91 T CB 0.333 69.216 68.868 0.026 0.000 0.930 91 T HN 0.432 nan 8.240 nan 0.000 0.451 92 I N 4.856 125.450 120.570 0.040 0.000 2.468 92 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 92 I C -2.515 173.597 176.117 -0.008 0.000 1.039 92 I CA -2.742 58.584 61.300 0.044 0.000 1.074 92 I CB 2.384 40.446 38.000 0.104 0.000 1.228 92 I HN 0.267 nan 8.210 nan 0.000 0.436 93 P HA -0.068 nan 4.420 nan 0.000 0.266 93 P C 1.016 178.216 177.300 -0.167 0.000 1.180 93 P CA 0.154 63.203 63.100 -0.084 0.000 0.765 93 P CB 0.836 32.543 31.700 0.012 0.000 0.806 94 V N 2.487 122.166 119.914 -0.392 0.000 2.626 94 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 94 V C 1.479 177.338 176.094 -0.392 0.000 1.067 94 V CA 1.766 63.809 62.300 -0.429 0.000 1.081 94 V CB -1.130 30.354 31.823 -0.565 0.000 0.686 94 V HN 0.532 nan 8.190 nan 0.000 0.468 95 F N 0.781 120.738 119.950 0.011 0.000 2.661 95 F HA 0.304 4.831 4.527 -0.000 0.000 0.298 95 F C 1.556 177.364 175.800 0.013 0.000 1.137 95 F CA -0.100 57.906 58.000 0.010 0.000 1.454 95 F CB -0.919 38.085 39.000 0.008 0.000 1.103 95 F HN 0.042 nan 8.300 nan 0.000 0.577 96 A N 1.125 124.027 122.820 0.136 0.000 2.492 96 A HA 0.345 4.665 4.320 -0.000 0.000 0.254 96 A C 0.879 178.511 177.584 0.080 0.000 1.091 96 A CA 0.039 52.138 52.037 0.104 0.000 0.768 96 A CB -0.514 18.530 19.000 0.072 0.000 1.028 96 A HN 0.319 nan 8.150 nan 0.000 0.498 97 T N 0.971 115.571 114.554 0.077 0.000 2.766 97 T HA 0.097 4.447 4.350 -0.000 0.000 0.295 97 T C 1.003 175.730 174.700 0.044 0.000 1.024 97 T CA 0.407 62.541 62.100 0.057 0.000 1.018 97 T CB 0.211 69.107 68.868 0.047 0.000 1.002 97 T HN 0.606 nan 8.240 nan 0.000 0.532 98 N N 0.474 119.195 118.700 0.035 0.000 2.149 98 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 98 N C 1.499 177.019 175.510 0.017 0.000 1.019 98 N CA 1.551 54.617 53.050 0.026 0.000 0.857 98 N CB -0.105 38.395 38.487 0.022 0.000 0.997 98 N HN 0.606 nan 8.380 nan 0.000 0.426 99 D N 0.502 120.913 120.400 0.018 0.000 2.117 99 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 99 D C 1.087 177.394 176.300 0.011 0.000 0.982 99 D CA 0.936 54.943 54.000 0.011 0.000 0.828 99 D CB -0.248 40.558 40.800 0.011 0.000 0.967 99 D HN 0.268 nan 8.370 nan 0.000 0.464 100 D N 0.380 120.793 120.400 0.022 0.000 2.149 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 100 D C 2.247 178.558 176.300 0.017 0.000 0.990 100 D CA 0.581 54.596 54.000 0.024 0.000 0.839 100 D CB -0.410 40.415 40.800 0.042 0.000 0.948 100 D HN 0.248 nan 8.370 nan 0.000 0.460 101 C N 1.123 120.433 119.300 0.017 0.000 2.440 101 C HA 0.031 4.491 4.460 -0.000 0.000 0.278 101 C C 2.921 177.900 174.990 -0.017 0.000 1.295 101 C CA 0.392 59.412 59.018 0.004 0.000 1.738 101 C CB -1.014 26.730 27.740 0.007 0.000 1.987 101 C HN 0.349 nan 8.230 nan 0.000 0.492 102 A N 0.658 123.469 122.820 -0.014 0.000 1.892 102 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 102 A C 2.094 179.664 177.584 -0.024 0.000 1.188 102 A CA 2.019 54.042 52.037 -0.023 0.000 0.631 102 A CB -0.777 18.214 19.000 -0.015 0.000 0.822 102 A HN 0.545 nan 8.150 nan 0.000 0.447 103 L N -0.223 120.991 121.223 -0.015 0.000 2.012 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 103 L C 2.375 179.230 176.870 -0.024 0.000 1.073 103 L CA 1.920 56.750 54.840 -0.016 0.000 0.748 103 L CB -0.270 41.784 42.059 -0.009 0.000 0.891 103 L HN 0.474 nan 8.230 nan 0.000 0.431 104 I N -1.601 118.956 120.570 -0.022 0.000 2.151 104 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 104 I C 2.325 178.415 176.117 -0.044 0.000 1.080 104 I CA 1.481 62.764 61.300 -0.028 0.000 1.339 104 I CB -0.339 37.651 38.000 -0.016 0.000 1.039 104 I HN 0.124 nan 8.210 nan 0.000 0.409 105 V N 0.885 120.771 119.914 -0.048 0.000 2.287 105 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 105 V C 2.412 178.479 176.094 -0.046 0.000 1.053 105 V CA 1.863 64.130 62.300 -0.056 0.000 1.027 105 V CB -0.725 31.060 31.823 -0.063 0.000 0.646 105 V HN 0.398 nan 8.190 nan 0.000 0.447 106 K N 0.227 120.603 120.400 -0.040 0.000 2.103 106 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 106 K C 2.289 178.860 176.600 -0.048 0.000 1.048 106 K CA 1.494 57.760 56.287 -0.035 0.000 0.930 106 K CB -0.442 32.041 32.500 -0.029 0.000 0.716 106 K HN 0.496 nan 8.250 nan 0.000 0.444 107 A N 1.777 124.562 122.820 -0.059 0.000 1.933 107 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 107 A C 2.155 179.660 177.584 -0.132 0.000 1.175 107 A CA 1.160 53.148 52.037 -0.081 0.000 0.628 107 A CB -0.588 18.368 19.000 -0.074 0.000 0.814 107 A HN 0.143 nan 8.150 nan 0.000 0.444 108 L N -0.871 120.275 121.223 -0.129 0.000 2.017 108 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 108 L C 2.840 179.602 176.870 -0.180 0.000 1.073 108 L CA 1.744 56.459 54.840 -0.208 0.000 0.745 108 L CB -1.145 40.863 42.059 -0.086 0.000 0.894 108 L HN 0.490 nan 8.230 nan 0.000 0.432 109 Q N 0.318 120.091 119.800 -0.044 0.000 2.112 109 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 109 Q C 2.334 178.345 176.000 0.018 0.000 0.987 109 Q CA 1.604 57.427 55.803 0.032 0.000 0.858 109 Q CB -0.509 28.239 28.738 0.016 0.000 0.905 109 Q HN 0.654 nan 8.270 nan 0.000 0.420 110 G N 1.227 109.999 108.800 -0.046 0.000 2.459 110 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 110 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 110 G C 1.615 176.470 174.900 -0.076 0.000 1.183 110 G CA 1.710 46.780 45.100 -0.050 0.000 0.776 110 G HN 0.523 nan 8.290 nan 0.000 0.552 111 T N -1.513 112.917 114.554 -0.207 0.000 2.833 111 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 111 T C 2.050 176.695 174.700 -0.093 0.000 1.054 111 T CA 1.315 63.254 62.100 -0.269 0.000 1.135 111 T CB -0.332 68.208 68.868 -0.548 0.000 0.869 111 T HN 0.080 nan 8.240 nan 0.000 0.466 112 F N 1.589 121.536 119.950 -0.006 0.000 2.387 112 F HA 0.427 4.954 4.527 -0.000 0.000 0.294 112 F C 1.275 177.073 175.800 -0.003 0.000 1.093 112 F CA -1.022 56.976 58.000 -0.003 0.000 1.420 112 F CB -0.659 38.340 39.000 -0.001 0.000 1.086 112 F HN 0.156 nan 8.300 nan 0.000 0.531 113 K N 1.727 122.242 120.400 0.192 0.000 2.578 113 K HA -0.082 4.238 4.320 -0.000 0.000 0.279 113 K C -0.063 176.581 176.600 0.074 0.000 0.983 113 K CA 0.225 56.573 56.287 0.102 0.000 1.078 113 K CB 0.277 32.813 32.500 0.059 0.000 0.852 113 K HN 0.071 nan 8.250 nan 0.000 0.490 114 T N 2.995 117.580 114.554 0.052 0.000 2.946 114 T HA 0.142 4.492 4.350 -0.000 0.000 0.312 114 T C 1.272 175.989 174.700 0.028 0.000 1.066 114 T CA 0.540 62.662 62.100 0.036 0.000 1.138 114 T CB 0.532 69.415 68.868 0.025 0.000 1.014 114 T HN 0.882 nan 8.240 nan 0.000 0.544 115 G N 2.512 111.326 108.800 0.023 0.000 2.245 115 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 115 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 115 G C 0.211 175.117 174.900 0.011 0.000 0.985 115 G CA -0.172 44.937 45.100 0.015 0.000 0.625 115 G HN 0.695 nan 8.290 nan 0.000 0.536 116 N N 1.012 119.724 118.700 0.020 0.000 2.509 116 N HA 0.419 5.159 4.740 -0.000 0.000 0.287 116 N C -0.694 174.823 175.510 0.012 0.000 1.121 116 N CA -1.492 51.565 53.050 0.011 0.000 0.977 116 N CB 1.820 40.317 38.487 0.017 0.000 1.167 116 N HN 0.077 nan 8.380 nan 0.000 0.476 117 P HA -0.159 nan 4.420 nan 0.000 0.216 117 P C 1.350 178.650 177.300 -0.000 0.000 1.150 117 P CA 1.057 64.141 63.100 -0.028 0.000 0.843 117 P CB 0.409 32.076 31.700 -0.055 0.000 0.787 118 I N 0.937 121.527 120.570 0.033 0.000 2.127 118 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 118 I C 2.709 178.881 176.117 0.090 0.000 1.075 118 I CA 1.617 62.963 61.300 0.077 0.000 1.334 118 I CB -2.112 35.974 38.000 0.144 0.000 1.040 118 I HN -0.042 nan 8.210 nan 0.000 0.405 119 A N 0.765 123.650 122.820 0.110 0.000 1.948 119 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 119 A C 2.377 179.990 177.584 0.049 0.000 1.177 119 A CA 2.699 54.792 52.037 0.093 0.000 0.636 119 A CB -1.137 17.922 19.000 0.100 0.000 0.815 119 A HN 0.571 nan 8.150 nan 0.000 0.449 120 T N -0.964 113.613 114.554 0.037 0.000 2.896 120 T HA 0.212 4.562 4.350 -0.000 0.000 0.263 120 T C 2.101 176.822 174.700 0.034 0.000 1.050 120 T CA 1.155 63.271 62.100 0.027 0.000 1.140 120 T CB -0.441 68.433 68.868 0.010 0.000 0.877 120 T HN 0.532 nan 8.240 nan 0.000 0.457 121 A N 1.481 124.320 122.820 0.031 0.000 1.897 121 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 121 A C 2.316 179.931 177.584 0.052 0.000 1.181 121 A CA 0.844 52.910 52.037 0.049 0.000 0.620 121 A CB -0.851 18.171 19.000 0.037 0.000 0.821 121 A HN 0.494 nan 8.150 nan 0.000 0.443 122 I N 0.010 120.606 120.570 0.044 0.000 2.151 122 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 122 I C 2.787 178.917 176.117 0.022 0.000 1.080 122 I CA 1.372 62.691 61.300 0.032 0.000 1.339 122 I CB -0.243 37.769 38.000 0.021 0.000 1.039 122 I HN 0.342 nan 8.210 nan 0.000 0.409 123 A N 0.105 122.938 122.820 0.022 0.000 2.168 123 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 123 A C 2.110 179.709 177.584 0.024 0.000 1.152 123 A CA 1.237 53.285 52.037 0.017 0.000 0.716 123 A CB -0.435 18.575 19.000 0.016 0.000 0.794 123 A HN 0.429 nan 8.150 nan 0.000 0.465 124 A N -1.169 121.674 122.820 0.038 0.000 2.430 124 A HA 0.407 4.727 4.320 -0.000 0.000 0.243 124 A C 0.527 178.135 177.584 0.040 0.000 1.254 124 A CA 0.120 52.184 52.037 0.044 0.000 0.914 124 A CB -0.380 18.663 19.000 0.073 0.000 0.998 124 A HN 0.423 nan 8.150 nan 0.000 0.515 125 N N -0.397 118.322 118.700 0.032 0.000 2.746 125 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 125 N C -0.494 175.042 175.510 0.043 0.000 1.055 125 N CA 1.143 54.208 53.050 0.025 0.000 0.699 125 N CB -1.261 37.232 38.487 0.010 0.000 0.919 125 N HN 0.350 nan 8.380 nan 0.000 0.548 126 S N -1.763 113.977 115.700 0.066 0.000 2.661 126 S HA 0.879 5.349 4.470 -0.000 0.000 0.285 126 S C 0.700 175.367 174.600 0.112 0.000 1.138 126 S CA -0.281 57.982 58.200 0.105 0.000 0.855 126 S CB 1.813 65.115 63.200 0.171 0.000 1.136 126 S HN 0.430 nan 8.310 nan 0.000 0.484 127 G N 0.470 109.366 108.800 0.161 0.000 2.531 127 G HA2 0.603 4.563 3.960 -0.000 0.000 0.281 127 G HA3 0.603 4.563 3.960 -0.000 0.000 0.281 127 G C -0.857 174.152 174.900 0.181 0.000 1.382 127 G CA -0.381 44.810 45.100 0.153 0.000 1.045 127 G HN 0.491 nan 8.290 nan 0.000 0.533 128 I N -0.169 120.474 120.570 0.122 0.000 2.607 128 I HA 0.570 4.740 4.170 -0.000 0.000 0.305 128 I C -0.291 175.897 176.117 0.119 0.000 0.995 128 I CA -0.706 60.587 61.300 -0.012 0.000 1.148 128 I CB 1.119 39.101 38.000 -0.031 0.000 1.323 128 I HN 0.701 nan 8.210 nan 0.000 0.461 129 Y N 0.000 120.305 120.300 0.009 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 129 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758