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 1zse_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMEL 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.091 115.846 115.700 0.092 0.000 2.542 2 S HA 0.555 5.025 4.470 0.000 0.000 0.276 2 S C -0.465 174.222 174.600 0.146 0.000 1.148 2 S CA 0.148 58.427 58.200 0.132 0.000 0.886 2 S CB 0.995 64.281 63.200 0.145 0.000 1.109 2 S HN 1.619 nan 8.310 nan 0.000 0.458 3 N N 2.006 120.820 118.700 0.190 0.000 2.171 3 N HA 0.134 4.874 4.740 0.000 0.000 0.212 3 N C -0.322 175.403 175.510 0.358 0.000 1.184 3 N CA -0.168 53.003 53.050 0.201 0.000 0.888 3 N CB -0.049 38.526 38.487 0.146 0.000 1.038 3 N HN 0.390 nan 8.380 nan 0.000 0.517 4 F N 3.415 123.454 119.950 0.149 0.000 2.626 4 F HA 0.417 4.944 4.527 0.000 0.000 0.353 4 F C 0.035 175.937 175.800 0.168 0.000 1.230 4 F CA -0.753 57.316 58.000 0.116 0.000 1.298 4 F CB -0.775 38.173 39.000 -0.086 0.000 1.670 4 F HN 0.066 nan 8.300 nan 0.000 0.633 5 T N 0.128 114.873 114.554 0.318 0.000 2.742 5 T HA 0.340 4.690 4.350 0.000 0.000 0.282 5 T C -0.459 174.483 174.700 0.403 0.000 1.025 5 T CA -1.002 61.208 62.100 0.183 0.000 1.020 5 T CB 1.451 70.410 68.868 0.152 0.000 1.317 5 T HN 0.393 nan 8.240 nan 0.000 0.538 6 Q N 0.335 120.262 119.800 0.212 0.000 2.373 6 Q HA 0.519 4.859 4.340 0.000 0.000 0.255 6 Q C -1.215 174.938 176.000 0.255 0.000 0.980 6 Q CA -0.537 55.376 55.803 0.185 0.000 0.882 6 Q CB 0.189 28.958 28.738 0.053 0.000 1.249 6 Q HN 0.660 nan 8.270 nan 0.000 0.438 7 F N -0.519 119.415 119.950 -0.027 0.000 2.713 7 F HA 0.501 5.028 4.527 -0.000 0.000 0.311 7 F C -1.892 173.841 175.800 -0.112 0.000 1.141 7 F CA -1.341 56.609 58.000 -0.084 0.000 0.939 7 F CB 0.669 39.587 39.000 -0.137 0.000 1.325 7 F HN 0.155 nan 8.300 nan 0.000 0.453 8 V N 3.503 123.449 119.914 0.053 0.000 2.427 8 V HA 0.126 4.246 4.120 0.000 0.000 0.268 8 V C 0.590 176.660 176.094 -0.040 0.000 1.046 8 V CA -0.083 62.170 62.300 -0.079 0.000 0.970 8 V CB 0.768 32.576 31.823 -0.025 0.000 1.001 8 V HN 0.897 nan 8.190 nan 0.000 0.476 9 L N 6.599 127.670 121.223 -0.253 0.000 2.145 9 L HA 0.279 4.619 4.340 0.000 0.000 0.201 9 L C 0.666 177.469 176.870 -0.111 0.000 1.075 9 L CA 1.645 56.388 54.840 -0.162 0.000 0.773 9 L CB 0.529 42.399 42.059 -0.314 0.000 0.936 9 L HN 0.436 nan 8.230 nan 0.000 0.451 10 V N 0.965 120.764 119.914 -0.191 0.000 2.448 10 V HA 0.352 4.472 4.120 0.000 0.000 0.295 10 V C -1.136 174.892 176.094 -0.109 0.000 1.025 10 V CA -0.866 61.352 62.300 -0.135 0.000 0.859 10 V CB 1.394 33.108 31.823 -0.183 0.000 0.988 10 V HN 0.087 nan 8.190 nan 0.000 0.431 11 D N 3.743 124.106 120.400 -0.061 0.000 2.427 11 D HA 0.284 4.924 4.640 0.000 0.000 0.226 11 D C -0.070 176.208 176.300 -0.037 0.000 1.076 11 D CA -0.284 53.688 54.000 -0.047 0.000 0.849 11 D CB 0.715 41.498 40.800 -0.028 0.000 1.052 11 D HN 0.591 nan 8.370 nan 0.000 0.515 12 N N 2.620 121.295 118.700 -0.042 0.000 2.761 12 N HA 0.403 5.143 4.740 0.000 0.000 0.317 12 N C 0.876 176.371 175.510 -0.025 0.000 1.546 12 N CA -0.158 52.874 53.050 -0.030 0.000 1.015 12 N CB 1.129 39.596 38.487 -0.033 0.000 1.343 12 N HN 0.619 nan 8.380 nan 0.000 0.504 13 G N 0.813 109.600 108.800 -0.022 0.000 2.779 13 G HA2 -0.329 3.631 3.960 0.000 0.000 0.284 13 G HA3 -0.329 3.631 3.960 0.000 0.000 0.284 13 G C 0.711 175.598 174.900 -0.022 0.000 1.326 13 G CA 0.092 45.181 45.100 -0.018 0.000 0.983 13 G HN 0.494 nan 8.290 nan 0.000 0.555 14 G N -0.805 107.982 108.800 -0.022 0.000 2.989 14 G HA2 0.502 4.462 3.960 0.000 0.000 0.221 14 G HA3 0.502 4.462 3.960 0.000 0.000 0.221 14 G C 1.316 176.199 174.900 -0.028 0.000 1.050 14 G CA 1.691 46.777 45.100 -0.024 0.000 0.913 14 G HN 1.615 nan 8.290 nan 0.000 0.587 15 T N -0.918 113.621 114.554 -0.026 0.000 3.127 15 T HA 0.204 4.554 4.350 0.000 0.000 0.207 15 T C 2.427 177.105 174.700 -0.036 0.000 0.912 15 T CA 1.546 63.630 62.100 -0.027 0.000 2.256 15 T CB -1.062 67.794 68.868 -0.021 0.000 1.591 15 T HN 0.252 nan 8.240 nan 0.000 0.397 16 G N 1.772 110.552 108.800 -0.035 0.000 2.621 16 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 16 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 16 G C 0.085 174.944 174.900 -0.069 0.000 1.127 16 G CA 0.481 45.555 45.100 -0.043 0.000 0.747 16 G HN 0.706 nan 8.290 nan 0.000 0.561 17 D N -0.208 120.149 120.400 -0.072 0.000 2.923 17 D HA 0.057 4.697 4.640 0.000 0.000 0.220 17 D C 0.302 176.513 176.300 -0.149 0.000 1.099 17 D CA 0.441 54.381 54.000 -0.100 0.000 0.807 17 D CB 0.883 41.635 40.800 -0.079 0.000 1.155 17 D HN -0.027 nan 8.370 nan 0.000 0.524 18 V N 3.921 123.701 119.914 -0.223 0.000 2.364 18 V HA 0.266 4.386 4.120 0.000 0.000 0.272 18 V C 0.638 176.533 176.094 -0.332 0.000 1.036 18 V CA -0.292 61.799 62.300 -0.349 0.000 0.880 18 V CB 1.554 32.988 31.823 -0.649 0.000 0.991 18 V HN 0.486 nan 8.190 nan 0.000 0.460 19 T N 4.474 118.860 114.554 -0.281 0.000 2.855 19 T HA 0.611 4.961 4.350 0.000 0.000 0.281 19 T C -0.541 173.976 174.700 -0.305 0.000 1.007 19 T CA -0.421 61.511 62.100 -0.281 0.000 1.009 19 T CB 2.094 70.856 68.868 -0.176 0.000 0.983 19 T HN 0.341 nan 8.240 nan 0.000 0.455 20 V N 1.911 121.566 119.914 -0.433 0.000 2.604 20 V HA 0.833 4.953 4.120 0.000 0.000 0.305 20 V C -0.483 175.514 176.094 -0.161 0.000 1.043 20 V CA -0.549 61.549 62.300 -0.337 0.000 0.888 20 V CB 1.601 33.088 31.823 -0.559 0.000 0.995 20 V HN 1.128 nan 8.190 nan 0.000 0.429 21 A N 6.951 129.787 122.820 0.028 0.000 2.380 21 A HA 0.958 5.278 4.320 0.000 0.000 0.315 21 A C -2.933 174.663 177.584 0.020 0.000 1.101 21 A CA -2.071 50.011 52.037 0.074 0.000 0.771 21 A CB 1.809 20.794 19.000 -0.024 0.000 1.287 21 A HN 0.633 nan 8.150 nan 0.000 0.436 22 P HA 0.009 nan 4.420 nan 0.000 0.262 22 P C 0.652 177.747 177.300 -0.341 0.000 1.182 22 P CA 0.929 63.533 63.100 -0.827 0.000 0.761 22 P CB 0.933 31.744 31.700 -1.481 0.000 0.795 23 S N 2.023 117.630 115.700 -0.155 0.000 2.931 23 S HA 0.134 4.604 4.470 0.000 0.000 0.251 23 S C 0.434 175.074 174.600 0.067 0.000 1.078 23 S CA -0.019 58.171 58.200 -0.017 0.000 0.835 23 S CB 0.088 63.306 63.200 0.030 0.000 0.798 23 S HN 0.534 nan 8.310 nan 0.000 0.495 24 N N -0.523 118.268 118.700 0.152 0.000 2.591 24 N HA 0.317 5.057 4.740 0.000 0.000 0.263 24 N C -2.306 173.342 175.510 0.229 0.000 1.308 24 N CA -0.340 52.819 53.050 0.182 0.000 0.837 24 N CB 1.774 40.325 38.487 0.107 0.000 1.548 24 N HN 0.211 nan 8.380 nan 0.000 0.493 25 F N 1.758 121.681 119.950 -0.045 0.000 2.577 25 F HA 0.542 5.069 4.527 -0.000 0.000 0.359 25 F C -1.104 174.605 175.800 -0.151 0.000 1.535 25 F CA -0.779 57.075 58.000 -0.243 0.000 1.093 25 F CB -0.214 38.472 39.000 -0.525 0.000 1.613 25 F HN 0.556 nan 8.300 nan 0.000 0.558 26 A N 1.298 124.183 122.820 0.110 0.000 2.306 26 A HA 0.542 4.862 4.320 0.000 0.000 0.314 26 A C 0.606 178.192 177.584 0.003 0.000 1.164 26 A CA -0.099 51.934 52.037 -0.006 0.000 0.822 26 A CB 0.129 19.134 19.000 0.009 0.000 1.130 26 A HN 0.653 nan 8.150 nan 0.000 0.496 27 N N 0.573 119.235 118.700 -0.062 0.000 2.754 27 N HA -0.201 4.539 4.740 0.000 0.000 0.248 27 N C 0.794 176.299 175.510 -0.009 0.000 1.093 27 N CA 0.953 53.979 53.050 -0.039 0.000 0.699 27 N CB -1.138 37.346 38.487 -0.005 0.000 1.016 27 N HN 2.008 nan 8.380 nan 0.000 0.552 28 G N -1.673 107.102 108.800 -0.042 0.000 2.155 28 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 28 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 28 G C 0.012 175.078 174.900 0.278 0.000 0.983 28 G CA 0.451 45.608 45.100 0.095 0.000 0.676 28 G HN 0.444 nan 8.290 nan 0.000 0.528 29 V N 0.832 120.908 119.914 0.270 0.000 2.334 29 V HA 0.745 4.865 4.120 0.000 0.000 0.281 29 V C 0.651 176.773 176.094 0.047 0.000 1.016 29 V CA -0.480 61.914 62.300 0.156 0.000 0.832 29 V CB 1.322 33.206 31.823 0.103 0.000 0.999 29 V HN 1.007 nan 8.190 nan 0.000 0.439 30 A N 4.355 126.960 122.820 -0.358 0.000 2.362 30 A HA 0.616 4.936 4.320 0.000 0.000 0.276 30 A C 0.018 177.415 177.584 -0.311 0.000 1.153 30 A CA -0.219 51.269 52.037 -0.915 0.000 0.813 30 A CB 0.360 18.491 19.000 -1.450 0.000 1.081 30 A HN 0.877 nan 8.150 nan 0.000 0.507 31 E N 2.882 122.960 120.200 -0.204 0.000 2.222 31 E HA 0.470 4.820 4.350 0.000 0.000 0.267 31 E C -1.497 175.151 176.600 0.081 0.000 0.884 31 E CA -0.581 55.873 56.400 0.090 0.000 0.764 31 E CB 1.119 30.884 29.700 0.108 0.000 1.169 31 E HN 0.746 nan 8.360 nan 0.000 0.413 32 W N 5.081 126.482 121.300 0.169 0.000 2.819 32 W HA 0.504 5.164 4.660 -0.000 0.000 0.337 32 W C -0.708 175.830 176.519 0.032 0.000 1.077 32 W CA -0.782 56.615 57.345 0.087 0.000 1.226 32 W CB 1.776 31.288 29.460 0.088 0.000 1.419 32 W HN 0.388 nan 8.180 nan 0.000 0.502 33 I N 2.019 122.711 120.570 0.202 0.000 2.686 33 I HA 0.156 4.326 4.170 0.000 0.000 0.295 33 I C 0.514 176.666 176.117 0.057 0.000 1.114 33 I CA -0.770 60.601 61.300 0.119 0.000 1.038 33 I CB 1.788 39.838 38.000 0.084 0.000 1.238 33 I HN 0.298 nan 8.210 nan 0.000 0.420 34 S N 3.159 118.891 115.700 0.053 0.000 2.645 34 S HA 0.429 4.899 4.470 0.000 0.000 0.266 34 S C 0.332 174.938 174.600 0.010 0.000 1.258 34 S CA -0.401 57.798 58.200 -0.001 0.000 0.990 34 S CB 1.624 64.834 63.200 0.017 0.000 0.967 34 S HN 0.627 nan 8.310 nan 0.000 0.556 35 S N 0.686 116.378 115.700 -0.014 0.000 2.641 35 S HA 0.390 4.860 4.470 0.000 0.000 0.261 35 S C 0.352 174.954 174.600 0.003 0.000 1.257 35 S CA -0.229 57.966 58.200 -0.008 0.000 0.983 35 S CB -0.698 62.489 63.200 -0.022 0.000 0.990 35 S HN 0.872 nan 8.310 nan 0.000 0.572 36 N N -0.430 118.269 118.700 -0.002 0.000 6.841 36 N HA -0.183 4.558 4.740 0.000 0.000 0.420 36 N C -0.859 174.653 175.510 0.002 0.000 0.944 36 N CA 0.834 53.884 53.050 -0.001 0.000 1.444 36 N CB -1.148 37.337 38.487 -0.003 0.000 0.807 36 N HN 0.710 nan 8.380 nan 0.000 0.332 37 S N 0.956 116.655 115.700 -0.002 0.000 3.545 37 S HA -0.182 4.288 4.470 0.000 0.000 0.421 37 S C 1.529 176.129 174.600 -0.000 0.000 1.160 37 S CA 0.742 58.940 58.200 -0.004 0.000 1.002 37 S CB 0.447 63.640 63.200 -0.012 0.000 0.703 37 S HN 0.565 nan 8.310 nan 0.000 0.505 38 R N 4.082 124.584 120.500 0.005 0.000 2.127 38 R HA -0.145 4.195 4.340 0.000 0.000 0.238 38 R C 2.293 178.594 176.300 0.001 0.000 1.134 38 R CA 2.255 58.362 56.100 0.011 0.000 0.975 38 R CB -1.083 29.226 30.300 0.015 0.000 0.865 38 R HN 0.746 nan 8.270 nan 0.000 0.447 39 S N -0.624 115.072 115.700 -0.007 0.000 2.442 39 S HA -0.155 4.315 4.470 0.000 0.000 0.236 39 S C 1.271 175.843 174.600 -0.046 0.000 1.007 39 S CA 1.193 59.382 58.200 -0.019 0.000 0.965 39 S CB -0.164 63.025 63.200 -0.018 0.000 0.773 39 S HN 0.619 nan 8.310 nan 0.000 0.504 40 Q N 0.336 120.108 119.800 -0.046 0.000 2.139 40 Q HA 0.526 4.866 4.340 0.000 0.000 0.219 40 Q C 0.263 176.225 176.000 -0.062 0.000 0.805 40 Q CA -0.049 55.707 55.803 -0.079 0.000 1.024 40 Q CB 1.004 29.703 28.738 -0.065 0.000 1.163 40 Q HN 0.628 nan 8.270 nan 0.000 0.485 41 A N 0.381 123.187 122.820 -0.023 0.000 2.332 41 A HA 0.403 4.723 4.320 0.000 0.000 0.258 41 A C -0.930 176.667 177.584 0.021 0.000 1.087 41 A CA -0.177 51.888 52.037 0.047 0.000 0.802 41 A CB 0.248 19.280 19.000 0.053 0.000 1.042 41 A HN 0.187 nan 8.150 nan 0.000 0.489 42 Y N 0.285 120.553 120.300 -0.053 0.000 2.301 42 Y HA 0.491 5.041 4.550 0.000 0.000 0.325 42 Y C 0.651 176.541 175.900 -0.016 0.000 1.203 42 Y CA 0.339 58.406 58.100 -0.055 0.000 1.255 42 Y CB 1.243 39.658 38.460 -0.075 0.000 1.232 42 Y HN 0.673 nan 8.280 nan 0.000 0.501 43 K N 1.628 122.108 120.400 0.134 0.000 2.422 43 K HA 0.795 5.115 4.320 0.000 0.000 0.251 43 K C -2.149 174.555 176.600 0.174 0.000 0.933 43 K CA -0.658 55.717 56.287 0.146 0.000 0.798 43 K CB 1.611 34.177 32.500 0.109 0.000 1.238 43 K HN 0.486 nan 8.250 nan 0.000 0.428 44 V N 2.598 122.663 119.914 0.252 0.000 2.668 44 V HA 0.433 4.553 4.120 0.000 0.000 0.304 44 V C -0.749 175.611 176.094 0.442 0.000 1.071 44 V CA -0.714 61.756 62.300 0.285 0.000 0.894 44 V CB 1.858 33.817 31.823 0.226 0.000 1.008 44 V HN 1.010 nan 8.190 nan 0.000 0.425 45 T N 0.712 115.471 114.554 0.343 0.000 2.900 45 T HA 0.774 5.124 4.350 0.000 0.000 0.295 45 T C -0.867 174.019 174.700 0.309 0.000 1.044 45 T CA -0.739 61.571 62.100 0.350 0.000 0.995 45 T CB 1.784 70.783 68.868 0.218 0.000 1.072 45 T HN 0.943 nan 8.240 nan 0.000 0.473 46 C N 2.544 122.031 119.300 0.312 0.000 2.985 46 C HA 0.943 5.403 4.460 0.000 0.000 0.314 46 C C -0.954 174.123 174.990 0.146 0.000 1.215 46 C CA 0.248 59.415 59.018 0.248 0.000 1.414 46 C CB 0.745 28.684 27.740 0.332 0.000 1.842 46 C HN 1.586 nan 8.230 nan 0.000 0.477 47 S N 3.233 119.014 115.700 0.135 0.000 2.552 47 S HA 0.802 5.272 4.470 0.000 0.000 0.272 47 S C -1.596 173.005 174.600 0.001 0.000 1.150 47 S CA -0.572 57.671 58.200 0.073 0.000 0.849 47 S CB 1.104 64.344 63.200 0.067 0.000 1.113 47 S HN 1.547 nan 8.310 nan 0.000 0.458 48 V N 1.640 121.494 119.914 -0.101 0.000 2.531 48 V HA 0.825 4.945 4.120 0.000 0.000 0.301 48 V C -0.134 175.849 176.094 -0.185 0.000 1.034 48 V CA -0.771 61.340 62.300 -0.316 0.000 0.865 48 V CB 1.352 32.842 31.823 -0.554 0.000 0.995 48 V HN 1.174 nan 8.190 nan 0.000 0.424 49 R N 3.276 123.676 120.500 -0.167 0.000 2.795 49 R HA 0.610 4.950 4.340 0.000 0.000 0.275 49 R C -1.001 175.234 176.300 -0.108 0.000 0.981 49 R CA -0.853 55.185 56.100 -0.103 0.000 0.917 49 R CB 2.356 32.622 30.300 -0.057 0.000 1.202 49 R HN 0.685 nan 8.270 nan 0.000 0.469 50 Q N 2.151 121.901 119.800 -0.084 0.000 2.452 50 Q HA 0.104 4.444 4.340 0.000 0.000 0.230 50 Q C 0.415 176.384 176.000 -0.052 0.000 1.180 50 Q CA 0.107 55.866 55.803 -0.074 0.000 0.914 50 Q CB 0.894 29.592 28.738 -0.066 0.000 1.408 50 Q HN 0.796 nan 8.270 nan 0.000 0.520 51 S N 1.838 117.511 115.700 -0.045 0.000 2.380 51 S HA -0.126 4.344 4.470 0.000 0.000 0.217 51 S C 1.064 175.652 174.600 -0.019 0.000 1.036 51 S CA 0.922 59.107 58.200 -0.025 0.000 1.050 51 S CB -0.680 62.512 63.200 -0.013 0.000 1.016 51 S HN 0.680 nan 8.310 nan 0.000 0.419 52 S N 0.731 116.421 115.700 -0.017 0.000 2.677 52 S HA 0.800 5.270 4.470 0.000 0.000 0.290 52 S C 1.181 175.767 174.600 -0.023 0.000 1.124 52 S CA -0.334 57.859 58.200 -0.011 0.000 1.017 52 S CB 0.863 64.064 63.200 0.002 0.000 1.215 52 S HN 0.758 nan 8.310 nan 0.000 0.524 53 A N -0.409 122.401 122.820 -0.016 0.000 2.119 53 A HA 0.110 4.430 4.320 0.000 0.000 0.216 53 A C 1.972 179.525 177.584 -0.051 0.000 1.152 53 A CA 0.586 52.606 52.037 -0.027 0.000 0.708 53 A CB -0.577 18.417 19.000 -0.009 0.000 0.805 53 A HN 0.763 nan 8.150 nan 0.000 0.460 54 Q N -0.611 119.166 119.800 -0.039 0.000 2.280 54 Q HA 0.162 4.502 4.340 0.000 0.000 0.228 54 Q C -0.598 175.346 176.000 -0.092 0.000 0.857 54 Q CA 0.010 55.767 55.803 -0.077 0.000 0.939 54 Q CB 0.444 29.209 28.738 0.045 0.000 1.114 54 Q HN 0.508 nan 8.270 nan 0.000 0.514 55 N N 1.056 119.726 118.700 -0.049 0.000 2.272 55 N HA 0.388 5.128 4.740 0.000 0.000 0.305 55 N C -0.868 174.614 175.510 -0.047 0.000 1.103 55 N CA -0.411 52.618 53.050 -0.034 0.000 0.791 55 N CB 1.943 40.432 38.487 0.004 0.000 1.356 55 N HN -0.052 nan 8.380 nan 0.000 0.486 56 R N 0.818 121.292 120.500 -0.042 0.000 2.514 56 R HA 0.367 4.707 4.340 0.000 0.000 0.301 56 R C -0.477 175.790 176.300 -0.055 0.000 0.962 56 R CA -0.741 55.309 56.100 -0.083 0.000 0.882 56 R CB 2.066 32.298 30.300 -0.112 0.000 1.143 56 R HN 0.419 nan 8.270 nan 0.000 0.452 57 K N 2.534 122.876 120.400 -0.097 0.000 2.323 57 K HA 0.280 4.600 4.320 0.000 0.000 0.259 57 K C -1.532 175.017 176.600 -0.084 0.000 0.947 57 K CA -0.420 55.851 56.287 -0.026 0.000 0.819 57 K CB 0.842 33.340 32.500 -0.003 0.000 1.109 57 K HN 0.368 nan 8.250 nan 0.000 0.429 58 Y N 1.545 121.856 120.300 0.018 0.000 2.334 58 Y HA 0.339 4.889 4.550 0.000 0.000 0.328 58 Y C 0.031 175.949 175.900 0.030 0.000 1.130 58 Y CA -0.265 57.849 58.100 0.024 0.000 1.163 58 Y CB 2.338 40.809 38.460 0.019 0.000 1.207 58 Y HN 0.469 nan 8.280 nan 0.000 0.471 59 T N 5.275 119.943 114.554 0.189 0.000 2.963 59 T HA 0.423 4.773 4.350 0.000 0.000 0.328 59 T C -0.720 174.067 174.700 0.145 0.000 1.048 59 T CA -0.536 61.645 62.100 0.136 0.000 1.033 59 T CB -0.077 68.846 68.868 0.092 0.000 1.010 59 T HN 0.225 nan 8.240 nan 0.000 0.469 60 I N 3.056 123.705 120.570 0.132 0.000 2.385 60 I HA 0.523 4.693 4.170 0.000 0.000 0.294 60 I C 0.329 176.515 176.117 0.115 0.000 0.988 60 I CA -0.799 60.574 61.300 0.121 0.000 1.265 60 I CB 1.180 39.225 38.000 0.076 0.000 1.388 60 I HN 0.414 nan 8.210 nan 0.000 0.480 61 K N 4.535 125.015 120.400 0.134 0.000 2.468 61 K HA 0.748 5.068 4.320 0.000 0.000 0.252 61 K C -1.425 175.259 176.600 0.141 0.000 0.932 61 K CA -0.630 55.740 56.287 0.138 0.000 0.794 61 K CB 3.104 35.694 32.500 0.150 0.000 1.241 61 K HN 0.307 nan 8.250 nan 0.000 0.428 62 V N 1.969 121.957 119.914 0.124 0.000 2.789 62 V HA 0.364 4.484 4.120 0.000 0.000 0.311 62 V C -0.873 175.253 176.094 0.053 0.000 1.073 62 V CA -0.880 61.482 62.300 0.103 0.000 0.921 62 V CB 2.079 33.958 31.823 0.092 0.000 1.009 62 V HN 0.740 nan 8.190 nan 0.000 0.426 63 E N 2.176 122.376 120.200 -0.001 0.000 2.191 63 E HA 0.596 4.946 4.350 0.000 0.000 0.263 63 E C -1.528 174.930 176.600 -0.237 0.000 0.881 63 E CA -0.499 55.792 56.400 -0.183 0.000 0.757 63 E CB 2.454 32.050 29.700 -0.173 0.000 1.147 63 E HN 0.464 nan 8.360 nan 0.000 0.414 64 V N 5.851 125.579 119.914 -0.310 0.000 2.357 64 V HA 0.359 4.479 4.120 0.000 0.000 0.284 64 V C -2.097 173.701 176.094 -0.493 0.000 1.018 64 V CA -1.694 60.349 62.300 -0.429 0.000 0.841 64 V CB 1.128 32.866 31.823 -0.143 0.000 0.991 64 V HN 0.565 nan 8.190 nan 0.000 0.437 65 P HA 0.377 nan 4.420 nan 0.000 0.284 65 P C -1.203 175.736 177.300 -0.602 0.000 1.258 65 P CA -0.913 61.850 63.100 -0.562 0.000 0.824 65 P CB 1.830 33.231 31.700 -0.498 0.000 1.038 66 K N 2.733 122.662 120.400 -0.785 0.000 2.300 66 K HA 0.268 4.588 4.320 0.000 0.000 0.264 66 K C -0.928 175.311 176.600 -0.602 0.000 1.083 66 K CA -0.776 54.924 56.287 -0.979 0.000 0.958 66 K CB -0.688 30.482 32.500 -2.216 0.000 1.318 66 K HN 0.131 nan 8.250 nan 0.000 0.448 67 V N 3.541 123.233 119.914 -0.370 0.000 2.540 67 V HA 0.446 4.566 4.120 0.000 0.000 0.297 67 V C 0.440 176.416 176.094 -0.197 0.000 1.024 67 V CA 0.466 62.626 62.300 -0.234 0.000 1.105 67 V CB 0.144 31.884 31.823 -0.139 0.000 0.938 67 V HN 0.879 nan 8.190 nan 0.000 0.482 68 A N 4.161 126.886 122.820 -0.159 0.000 2.602 68 A HA 0.808 5.128 4.320 0.000 0.000 0.290 68 A C -0.451 177.089 177.584 -0.073 0.000 1.114 68 A CA -0.632 51.338 52.037 -0.111 0.000 0.683 68 A CB 1.878 20.805 19.000 -0.122 0.000 1.281 68 A HN 0.594 nan 8.150 nan 0.000 0.416 69 T N 1.523 116.047 114.554 -0.049 0.000 2.824 69 T HA 0.540 4.890 4.350 0.000 0.000 0.280 69 T C -0.491 174.194 174.700 -0.024 0.000 0.995 69 T CA -0.219 61.861 62.100 -0.033 0.000 1.009 69 T CB 1.160 70.014 68.868 -0.024 0.000 0.955 69 T HN 0.588 nan 8.240 nan 0.000 0.452 70 Q N 2.618 122.407 119.800 -0.019 0.000 2.348 70 Q HA 0.381 4.721 4.340 0.000 0.000 0.265 70 Q C -1.202 174.795 176.000 -0.005 0.000 0.998 70 Q CA -0.552 55.246 55.803 -0.009 0.000 0.831 70 Q CB 0.918 29.651 28.738 -0.008 0.000 1.251 70 Q HN 0.575 nan 8.270 nan 0.000 0.456 71 T N 2.934 117.487 114.554 -0.002 0.000 2.767 71 T HA 0.506 4.856 4.350 0.000 0.000 0.284 71 T C -0.762 173.939 174.700 0.003 0.000 0.973 71 T CA -0.424 61.676 62.100 -0.000 0.000 0.996 71 T CB 1.242 70.110 68.868 -0.000 0.000 0.927 71 T HN 0.388 nan 8.240 nan 0.000 0.456 72 V N 2.397 122.312 119.914 0.002 0.000 2.577 72 V HA 0.610 4.730 4.120 0.000 0.000 0.294 72 V C 0.793 176.889 176.094 0.003 0.000 1.052 72 V CA -0.321 61.981 62.300 0.004 0.000 0.891 72 V CB 1.226 33.052 31.823 0.005 0.000 1.017 72 V HN 1.165 nan 8.190 nan 0.000 0.436 73 G N 3.264 112.066 108.800 0.003 0.000 2.143 73 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 73 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 73 G C 1.188 176.090 174.900 0.002 0.000 0.991 73 G CA 0.726 45.828 45.100 0.003 0.000 0.689 73 G HN 2.408 nan 8.290 nan 0.000 0.522 74 G N -2.779 106.022 108.800 0.002 0.000 2.176 74 G HA2 0.004 3.964 3.960 0.000 0.000 0.253 74 G HA3 0.004 3.964 3.960 0.000 0.000 0.253 74 G C 0.323 175.223 174.900 0.000 0.000 0.979 74 G CA 0.544 45.645 45.100 0.001 0.000 0.641 74 G HN 1.707 nan 8.290 nan 0.000 0.530 75 V N 2.044 121.958 119.914 0.000 0.000 2.370 75 V HA 0.543 4.663 4.120 0.000 0.000 0.279 75 V C 0.323 176.416 176.094 -0.002 0.000 1.029 75 V CA -0.467 61.833 62.300 -0.000 0.000 0.870 75 V CB 1.399 33.222 31.823 0.000 0.000 0.984 75 V HN 0.507 nan 8.190 nan 0.000 0.451 76 E N 6.169 126.367 120.200 -0.003 0.000 2.179 76 E HA 0.758 5.108 4.350 0.000 0.000 0.275 76 E C -1.388 175.208 176.600 -0.007 0.000 0.945 76 E CA -0.803 55.594 56.400 -0.005 0.000 0.792 76 E CB 2.311 32.007 29.700 -0.007 0.000 1.125 76 E HN 0.479 nan 8.360 nan 0.000 0.397 77 L N 2.777 123.995 121.223 -0.009 0.000 2.381 77 L HA 0.474 4.814 4.340 0.000 0.000 0.268 77 L C -2.492 174.368 176.870 -0.017 0.000 0.997 77 L CA -2.671 52.163 54.840 -0.011 0.000 0.818 77 L CB 2.327 44.381 42.059 -0.008 0.000 1.310 77 L HN 0.382 nan 8.230 nan 0.000 0.416 78 P HA 0.211 nan 4.420 nan 0.000 0.282 78 P C -0.776 176.503 177.300 -0.035 0.000 1.262 78 P CA -0.207 62.875 63.100 -0.029 0.000 0.773 78 P CB 1.264 32.949 31.700 -0.026 0.000 0.879 79 V N 0.458 120.342 119.914 -0.050 0.000 3.084 79 V HA 0.974 5.094 4.120 0.000 0.000 0.311 79 V C -1.210 174.825 176.094 -0.099 0.000 1.311 79 V CA -1.627 60.639 62.300 -0.057 0.000 1.062 79 V CB 1.519 33.318 31.823 -0.039 0.000 1.113 79 V HN 0.416 nan 8.190 nan 0.000 0.468 80 A N -0.500 122.253 122.820 -0.111 0.000 2.291 80 A HA 0.878 5.198 4.320 0.000 0.000 0.311 80 A C 0.941 178.414 177.584 -0.184 0.000 1.224 80 A CA -0.080 51.840 52.037 -0.194 0.000 0.821 80 A CB 1.181 20.069 19.000 -0.187 0.000 1.172 80 A HN 2.115 nan 8.150 nan 0.000 0.494 81 A N 3.074 125.715 122.820 -0.299 0.000 1.940 81 A HA 0.191 4.511 4.320 0.000 0.000 0.219 81 A C 0.833 178.394 177.584 -0.039 0.000 1.176 81 A CA 1.778 53.693 52.037 -0.202 0.000 0.631 81 A CB -0.414 18.398 19.000 -0.313 0.000 0.814 81 A HN 1.514 nan 8.150 nan 0.000 0.446 82 W N -3.986 117.301 121.300 -0.022 0.000 2.929 82 W HA 0.670 5.330 4.660 -0.000 0.000 0.363 82 W C -1.188 175.292 176.519 -0.066 0.000 1.168 82 W CA -1.190 56.151 57.345 -0.007 0.000 1.163 82 W CB 0.258 29.725 29.460 0.011 0.000 1.455 82 W HN -0.088 nan 8.180 nan 0.000 0.568 83 R N 0.850 121.556 120.500 0.342 0.000 2.795 83 R HA 0.549 4.889 4.340 0.000 0.000 0.275 83 R C -0.786 175.539 176.300 0.042 0.000 0.981 83 R CA -0.854 55.239 56.100 -0.012 0.000 0.917 83 R CB 2.553 32.587 30.300 -0.443 0.000 1.202 83 R HN 0.393 nan 8.270 nan 0.000 0.469 84 S N 1.466 117.118 115.700 -0.080 0.000 2.462 84 S HA 0.472 4.942 4.470 0.000 0.000 0.294 84 S C -1.383 173.076 174.600 -0.236 0.000 1.144 84 S CA -0.453 57.750 58.200 0.005 0.000 1.088 84 S CB 0.378 63.639 63.200 0.101 0.000 1.009 84 S HN 0.388 nan 8.310 nan 0.000 0.484 85 Y N 3.932 124.275 120.300 0.071 0.000 2.328 85 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 85 Y C -0.212 175.719 175.900 0.052 0.000 0.960 85 Y CA -0.957 57.177 58.100 0.058 0.000 1.134 85 Y CB 1.325 39.816 38.460 0.051 0.000 1.166 85 Y HN 0.516 nan 8.280 nan 0.000 0.464 86 L N 3.200 124.524 121.223 0.168 0.000 2.296 86 L HA 0.688 5.028 4.340 0.000 0.000 0.286 86 L C -0.349 176.599 176.870 0.130 0.000 1.023 86 L CA -0.127 54.787 54.840 0.124 0.000 0.812 86 L CB 1.563 43.675 42.059 0.087 0.000 1.223 86 L HN 0.518 nan 8.230 nan 0.000 0.421 87 S N 7.119 122.883 115.700 0.107 0.000 2.774 87 S HA 0.713 5.183 4.470 0.000 0.000 0.297 87 S C -0.649 173.995 174.600 0.074 0.000 1.143 87 S CA -0.800 57.457 58.200 0.096 0.000 1.090 87 S CB 0.287 63.541 63.200 0.090 0.000 1.019 87 S HN 0.705 nan 8.310 nan 0.000 0.482 88 M N 2.934 122.577 119.600 0.072 0.000 2.535 88 M HA 0.718 5.198 4.480 0.000 0.000 0.314 88 M C -1.141 175.202 176.300 0.071 0.000 1.153 88 M CA -0.583 54.753 55.300 0.061 0.000 0.924 88 M CB 2.044 34.671 32.600 0.046 0.000 1.710 88 M HN 0.336 nan 8.290 nan 0.000 0.451 89 E N 2.508 122.747 120.200 0.066 0.000 2.224 89 E HA 0.603 4.953 4.350 0.000 0.000 0.265 89 E C -1.893 174.755 176.600 0.079 0.000 0.878 89 E CA -0.917 55.531 56.400 0.080 0.000 0.759 89 E CB 3.201 32.939 29.700 0.064 0.000 1.164 89 E HN 0.612 nan 8.360 nan 0.000 0.414 90 L N 2.155 123.449 121.223 0.118 0.000 2.349 90 L HA 0.406 4.746 4.340 0.000 0.000 0.278 90 L C -0.966 176.000 176.870 0.161 0.000 0.996 90 L CA -0.101 54.806 54.840 0.111 0.000 0.825 90 L CB 1.980 44.082 42.059 0.071 0.000 1.243 90 L HN 0.383 nan 8.230 nan 0.000 0.412 91 T N 6.594 121.213 114.554 0.108 0.000 2.771 91 T HA 0.678 5.028 4.350 0.000 0.000 0.281 91 T C -0.328 174.431 174.700 0.098 0.000 0.982 91 T CA -0.074 62.085 62.100 0.099 0.000 0.978 91 T CB 0.678 69.585 68.868 0.064 0.000 0.930 91 T HN 0.421 nan 8.240 nan 0.000 0.447 92 I N 4.955 125.590 120.570 0.109 0.000 2.468 92 I HA 0.326 4.496 4.170 0.000 0.000 0.285 92 I C -2.541 173.611 176.117 0.058 0.000 1.039 92 I CA -2.696 58.661 61.300 0.096 0.000 1.074 92 I CB 2.426 40.506 38.000 0.133 0.000 1.228 92 I HN 0.308 nan 8.210 nan 0.000 0.436 93 P HA 0.069 nan 4.420 nan 0.000 0.267 93 P C 1.145 178.400 177.300 -0.076 0.000 1.200 93 P CA -0.143 62.979 63.100 0.036 0.000 0.772 93 P CB 0.549 32.370 31.700 0.200 0.000 0.855 94 I N -2.175 118.210 120.570 -0.309 0.000 3.241 94 I HA -0.104 4.066 4.170 0.000 0.000 0.280 94 I C 0.455 176.326 176.117 -0.410 0.000 1.320 94 I CA 1.259 62.337 61.300 -0.371 0.000 1.413 94 I CB -0.744 36.982 38.000 -0.457 0.000 1.060 94 I HN 0.098 nan 8.210 nan 0.000 0.500 95 F N 2.291 122.252 119.950 0.019 0.000 2.743 95 F HA 0.406 4.933 4.527 -0.000 0.000 0.297 95 F C 1.905 177.715 175.800 0.017 0.000 1.131 95 F CA -0.210 57.800 58.000 0.016 0.000 1.426 95 F CB -0.547 38.461 39.000 0.013 0.000 1.116 95 F HN 0.029 nan 8.300 nan 0.000 0.583 96 A N 1.162 124.067 122.820 0.143 0.000 2.524 96 A HA 0.374 4.694 4.320 0.000 0.000 0.250 96 A C 0.829 178.455 177.584 0.071 0.000 1.078 96 A CA 0.166 52.263 52.037 0.101 0.000 0.761 96 A CB -0.444 18.602 19.000 0.077 0.000 1.012 96 A HN 0.313 nan 8.150 nan 0.000 0.500 97 T N 0.646 115.239 114.554 0.065 0.000 2.810 97 T HA 0.217 4.567 4.350 0.000 0.000 0.277 97 T C 0.992 175.713 174.700 0.036 0.000 0.973 97 T CA -0.137 61.991 62.100 0.048 0.000 0.949 97 T CB 0.396 69.291 68.868 0.044 0.000 1.075 97 T HN 0.481 nan 8.240 nan 0.000 0.537 98 N N 0.268 118.985 118.700 0.028 0.000 2.223 98 N HA -0.056 4.684 4.740 0.000 0.000 0.185 98 N C 2.098 177.617 175.510 0.015 0.000 1.016 98 N CA 1.395 54.457 53.050 0.021 0.000 0.863 98 N CB -0.522 37.975 38.487 0.018 0.000 0.983 98 N HN 0.605 nan 8.380 nan 0.000 0.429 99 S N 0.439 116.148 115.700 0.016 0.000 2.368 99 S HA -0.082 4.388 4.470 0.000 0.000 0.224 99 S C 1.188 175.795 174.600 0.011 0.000 1.029 99 S CA 0.948 59.155 58.200 0.011 0.000 0.988 99 S CB -0.258 62.949 63.200 0.013 0.000 0.838 99 S HN 0.339 nan 8.310 nan 0.000 0.462 100 D N 1.158 121.571 120.400 0.021 0.000 2.149 100 D HA -0.080 4.560 4.640 0.000 0.000 0.198 100 D C 1.999 178.308 176.300 0.015 0.000 0.990 100 D CA 0.896 54.910 54.000 0.024 0.000 0.839 100 D CB -0.504 40.321 40.800 0.041 0.000 0.948 100 D HN 0.371 nan 8.370 nan 0.000 0.460 101 C N 0.688 119.996 119.300 0.013 0.000 2.457 101 C HA -0.034 4.426 4.460 0.000 0.000 0.278 101 C C 2.583 177.560 174.990 -0.022 0.000 1.309 101 C CA 0.159 59.175 59.018 -0.003 0.000 1.735 101 C CB -0.720 27.022 27.740 0.004 0.000 1.992 101 C HN 0.394 nan 8.230 nan 0.000 0.493 102 E N 0.472 120.663 120.200 -0.016 0.000 2.110 102 E HA -0.209 4.141 4.350 0.000 0.000 0.193 102 E C 1.975 178.561 176.600 -0.024 0.000 0.988 102 E CA 0.857 57.243 56.400 -0.024 0.000 0.804 102 E CB -0.197 29.494 29.700 -0.016 0.000 0.745 102 E HN 0.480 nan 8.360 nan 0.000 0.458 103 L N 0.871 122.085 121.223 -0.015 0.000 2.017 103 L HA -0.162 4.178 4.340 0.000 0.000 0.208 103 L C 2.034 178.893 176.870 -0.019 0.000 1.073 103 L CA 1.477 56.309 54.840 -0.013 0.000 0.745 103 L CB -0.174 41.883 42.059 -0.004 0.000 0.894 103 L HN 0.127 nan 8.230 nan 0.000 0.432 104 I N -1.785 118.773 120.570 -0.020 0.000 2.264 104 I HA -0.301 3.869 4.170 0.000 0.000 0.248 104 I C 2.278 178.367 176.117 -0.046 0.000 1.111 104 I CA 1.080 62.363 61.300 -0.028 0.000 1.382 104 I CB -0.327 37.656 38.000 -0.028 0.000 1.060 104 I HN 0.075 nan 8.210 nan 0.000 0.418 105 V N 0.856 120.735 119.914 -0.058 0.000 2.307 105 V HA -0.271 3.849 4.120 0.000 0.000 0.245 105 V C 2.359 178.420 176.094 -0.054 0.000 1.045 105 V CA 1.808 64.065 62.300 -0.072 0.000 1.024 105 V CB -0.657 31.117 31.823 -0.081 0.000 0.651 105 V HN 0.396 nan 8.190 nan 0.000 0.449 106 K N 0.439 120.815 120.400 -0.041 0.000 2.147 106 K HA -0.121 4.199 4.320 0.000 0.000 0.205 106 K C 2.243 178.825 176.600 -0.029 0.000 1.049 106 K CA 1.403 57.671 56.287 -0.033 0.000 0.936 106 K CB -0.377 32.108 32.500 -0.025 0.000 0.722 106 K HN 0.488 nan 8.250 nan 0.000 0.446 107 A N 1.341 124.145 122.820 -0.027 0.000 1.898 107 A HA -0.112 4.208 4.320 0.000 0.000 0.216 107 A C 2.122 179.691 177.584 -0.025 0.000 1.181 107 A CA 1.254 53.278 52.037 -0.022 0.000 0.620 107 A CB -0.365 18.624 19.000 -0.018 0.000 0.819 107 A HN 0.162 nan 8.150 nan 0.000 0.442 108 M N -0.863 118.717 119.600 -0.034 0.000 2.175 108 M HA -0.198 4.282 4.480 0.000 0.000 0.264 108 M C 2.407 178.687 176.300 -0.033 0.000 1.063 108 M CA 1.461 56.740 55.300 -0.035 0.000 1.119 108 M CB -0.354 32.216 32.600 -0.051 0.000 1.377 108 M HN 0.507 nan 8.290 nan 0.000 0.415 109 Q N -0.374 119.404 119.800 -0.037 0.000 2.079 109 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 109 Q C 2.228 178.213 176.000 -0.025 0.000 0.974 109 Q CA 1.427 57.210 55.803 -0.033 0.000 0.840 109 Q CB -0.407 28.308 28.738 -0.037 0.000 0.898 109 Q HN 0.659 nan 8.270 nan 0.000 0.430 110 G N 1.358 110.144 108.800 -0.023 0.000 2.418 110 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 110 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 110 G C 1.425 176.315 174.900 -0.017 0.000 1.158 110 G CA 0.658 45.746 45.100 -0.019 0.000 0.771 110 G HN 0.255 nan 8.290 nan 0.000 0.545 111 L N 0.181 121.394 121.223 -0.017 0.000 2.043 111 L HA 0.017 4.357 4.340 0.000 0.000 0.212 111 L C 2.295 179.158 176.870 -0.013 0.000 1.075 111 L CA 1.606 56.437 54.840 -0.015 0.000 0.752 111 L CB -0.145 41.906 42.059 -0.013 0.000 0.891 111 L HN 0.219 nan 8.230 nan 0.000 0.432 112 L N -0.951 120.264 121.223 -0.013 0.000 2.607 112 L HA 0.100 4.440 4.340 0.000 0.000 0.228 112 L C 0.980 177.845 176.870 -0.008 0.000 1.123 112 L CA -0.260 54.575 54.840 -0.008 0.000 0.890 112 L CB -0.393 41.662 42.059 -0.007 0.000 1.103 112 L HN 0.121 nan 8.230 nan 0.000 0.468 113 K N 1.431 121.824 120.400 -0.012 0.000 2.527 113 K HA -0.074 4.246 4.320 0.000 0.000 0.278 113 K C -0.285 176.310 176.600 -0.008 0.000 0.981 113 K CA -0.233 56.048 56.287 -0.011 0.000 1.009 113 K CB 0.454 32.947 32.500 -0.013 0.000 0.895 113 K HN -0.107 nan 8.250 nan 0.000 0.493 114 D N 2.440 122.837 120.400 -0.005 0.000 2.531 114 D HA 0.062 4.702 4.640 0.000 0.000 0.239 114 D C 1.084 177.382 176.300 -0.004 0.000 1.144 114 D CA 1.960 55.959 54.000 -0.002 0.000 0.869 114 D CB 0.552 41.352 40.800 -0.001 0.000 1.160 114 D HN 0.766 nan 8.370 nan 0.000 0.484 115 G N 2.559 111.357 108.800 -0.003 0.000 2.234 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 115 G C 0.552 175.445 174.900 -0.013 0.000 0.997 115 G CA -0.295 44.802 45.100 -0.005 0.000 0.623 115 G HN 0.535 nan 8.290 nan 0.000 0.514 116 N N 1.596 120.288 118.700 -0.015 0.000 2.467 116 N HA 0.434 5.174 4.740 0.000 0.000 0.262 116 N C -1.004 174.488 175.510 -0.030 0.000 1.234 116 N CA -1.304 51.732 53.050 -0.023 0.000 0.952 116 N CB 0.895 39.370 38.487 -0.020 0.000 1.158 116 N HN 0.014 nan 8.380 nan 0.000 0.463 117 P HA -0.184 nan 4.420 nan 0.000 0.212 117 P C 1.328 178.600 177.300 -0.046 0.000 1.174 117 P CA 1.228 64.288 63.100 -0.065 0.000 0.934 117 P CB 0.164 31.818 31.700 -0.076 0.000 0.791 118 I N -0.151 120.400 120.570 -0.031 0.000 2.091 118 I HA -0.195 3.975 4.170 0.000 0.000 0.239 118 I C -0.552 175.563 176.117 -0.003 0.000 1.061 118 I CA 2.511 63.802 61.300 -0.015 0.000 1.317 118 I CB -2.099 35.896 38.000 -0.009 0.000 1.031 118 I HN 0.152 nan 8.210 nan 0.000 0.401 119 P HA -0.125 nan 4.420 nan 0.000 0.217 119 P C 1.586 178.893 177.300 0.012 0.000 1.150 119 P CA 2.013 65.117 63.100 0.007 0.000 0.832 119 P CB -0.171 31.531 31.700 0.004 0.000 0.787 120 S N 0.553 116.256 115.700 0.006 0.000 2.383 120 S HA -0.007 4.463 4.470 0.000 0.000 0.227 120 S C 2.356 176.976 174.600 0.033 0.000 1.026 120 S CA 1.016 59.227 58.200 0.018 0.000 0.981 120 S CB -1.308 61.899 63.200 0.011 0.000 0.818 120 S HN 0.168 nan 8.310 nan 0.000 0.472 121 A N 2.401 125.235 122.820 0.023 0.000 1.858 121 A HA -0.007 4.313 4.320 0.000 0.000 0.216 121 A C 2.178 179.791 177.584 0.049 0.000 1.190 121 A CA 1.469 53.535 52.037 0.049 0.000 0.617 121 A CB -0.914 18.101 19.000 0.025 0.000 0.827 121 A HN 0.483 nan 8.150 nan 0.000 0.443 122 I N -0.164 120.426 120.570 0.033 0.000 2.127 122 I HA -0.332 3.838 4.170 0.000 0.000 0.241 122 I C 2.982 179.120 176.117 0.035 0.000 1.075 122 I CA 1.282 62.601 61.300 0.032 0.000 1.334 122 I CB -0.453 37.564 38.000 0.028 0.000 1.040 122 I HN 0.370 nan 8.210 nan 0.000 0.405 123 A N 0.506 123.347 122.820 0.035 0.000 2.024 123 A HA -0.103 4.217 4.320 0.000 0.000 0.220 123 A C 2.096 179.704 177.584 0.039 0.000 1.164 123 A CA 1.879 53.938 52.037 0.037 0.000 0.643 123 A CB -0.617 18.403 19.000 0.033 0.000 0.806 123 A HN 0.480 nan 8.150 nan 0.000 0.451 124 A N -1.280 121.567 122.820 0.044 0.000 2.577 124 A HA 0.370 4.690 4.320 0.000 0.000 0.280 124 A C 0.705 178.311 177.584 0.038 0.000 1.331 124 A CA 0.112 52.176 52.037 0.045 0.000 0.935 124 A CB -0.495 18.544 19.000 0.064 0.000 1.082 124 A HN 0.422 nan 8.150 nan 0.000 0.525 125 N N -0.103 118.614 118.700 0.029 0.000 2.693 125 N HA -0.146 4.594 4.740 0.000 0.000 0.249 125 N C -0.157 175.367 175.510 0.023 0.000 1.119 125 N CA 1.319 54.378 53.050 0.015 0.000 0.717 125 N CB -1.004 37.484 38.487 0.001 0.000 1.071 125 N HN 0.540 nan 8.380 nan 0.000 0.555 126 S N -1.841 113.890 115.700 0.051 0.000 2.759 126 S HA 0.875 5.345 4.470 0.000 0.000 0.310 126 S C 0.865 175.521 174.600 0.092 0.000 1.123 126 S CA -0.190 58.059 58.200 0.081 0.000 0.959 126 S CB 2.300 65.590 63.200 0.150 0.000 1.172 126 S HN 0.366 nan 8.310 nan 0.000 0.539 127 G N -0.224 108.657 108.800 0.134 0.000 3.119 127 G HA2 0.639 4.599 3.960 0.000 0.000 0.206 127 G HA3 0.639 4.599 3.960 0.000 0.000 0.206 127 G C -0.936 174.051 174.900 0.143 0.000 1.313 127 G CA -0.625 44.540 45.100 0.108 0.000 1.010 127 G HN 0.488 nan 8.290 nan 0.000 0.578 128 I N 0.484 121.102 120.570 0.080 0.000 2.499 128 I HA 0.511 4.681 4.170 0.000 0.000 0.296 128 I C -0.177 175.992 176.117 0.086 0.000 0.992 128 I CA -0.507 60.787 61.300 -0.011 0.000 1.297 128 I CB 0.564 38.540 38.000 -0.040 0.000 1.410 128 I HN 0.706 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 -0.000 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 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758