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 1msc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA ARRSYLNMEL 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 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 S N -1.644 114.089 115.700 0.055 0.000 4.107 2 S HA 0.382 4.852 4.470 0.000 0.000 0.275 2 S C -0.118 174.547 174.600 0.109 0.000 1.010 2 S CA 0.080 58.330 58.200 0.084 0.000 1.267 2 S CB 0.213 63.464 63.200 0.084 0.000 1.820 2 S HN 1.049 nan 8.310 nan 0.000 0.449 3 N N -0.313 118.480 118.700 0.155 0.000 2.621 3 N HA 0.002 4.742 4.740 0.000 0.000 0.362 3 N C -0.442 175.244 175.510 0.293 0.000 0.552 3 N CA 0.131 53.310 53.050 0.215 0.000 1.703 3 N CB 0.480 39.130 38.487 0.271 0.000 1.399 3 N HN 0.732 nan 8.380 nan 0.000 1.904 4 F N 2.712 122.756 119.950 0.157 0.000 2.983 4 F HA -0.154 4.373 4.527 0.000 0.000 0.288 4 F C -0.337 175.494 175.800 0.052 0.000 0.980 4 F CA 1.053 59.013 58.000 -0.067 0.000 0.965 4 F CB -1.822 37.026 39.000 -0.253 0.000 0.967 4 F HN 0.680 nan 8.300 nan 0.000 0.800 5 T N -1.937 112.862 114.554 0.408 0.000 2.865 5 T HA 0.503 4.853 4.350 0.000 0.000 0.294 5 T C -0.330 174.684 174.700 0.522 0.000 1.119 5 T CA -0.935 61.322 62.100 0.260 0.000 1.007 5 T CB 2.376 71.356 68.868 0.188 0.000 1.225 5 T HN 0.354 nan 8.240 nan 0.000 0.515 6 Q N 0.710 120.685 119.800 0.292 0.000 2.337 6 Q HA 0.483 4.824 4.340 0.000 0.000 0.270 6 Q C -1.226 174.971 176.000 0.329 0.000 1.002 6 Q CA -0.341 55.627 55.803 0.276 0.000 0.888 6 Q CB 0.162 28.964 28.738 0.107 0.000 1.222 6 Q HN 0.627 nan 8.270 nan 0.000 0.400 7 F N -0.108 119.876 119.950 0.057 0.000 2.692 7 F HA 0.595 5.122 4.527 0.001 0.000 0.320 7 F C -1.378 174.387 175.800 -0.058 0.000 1.123 7 F CA -1.404 56.581 58.000 -0.025 0.000 0.961 7 F CB 0.592 39.535 39.000 -0.094 0.000 1.383 7 F HN 0.086 nan 8.300 nan 0.000 0.483 8 V N 3.154 123.146 119.914 0.129 0.000 2.353 8 V HA 0.148 4.268 4.120 0.000 0.000 0.264 8 V C 0.731 176.820 176.094 -0.009 0.000 1.049 8 V CA -0.246 62.036 62.300 -0.029 0.000 0.896 8 V CB 0.501 32.326 31.823 0.004 0.000 1.025 8 V HN 0.903 nan 8.190 nan 0.000 0.475 9 L N 6.372 127.448 121.223 -0.245 0.000 2.044 9 L HA 0.123 4.463 4.340 0.000 0.000 0.205 9 L C 0.845 177.674 176.870 -0.069 0.000 1.075 9 L CA 1.924 56.676 54.840 -0.146 0.000 0.747 9 L CB 0.415 42.291 42.059 -0.305 0.000 0.903 9 L HN 0.458 nan 8.230 nan 0.000 0.435 10 V N 1.156 120.983 119.914 -0.145 0.000 2.326 10 V HA 0.275 4.395 4.120 0.000 0.000 0.281 10 V C -1.007 175.043 176.094 -0.074 0.000 1.015 10 V CA -0.944 61.303 62.300 -0.090 0.000 0.823 10 V CB 0.855 32.616 31.823 -0.103 0.000 1.009 10 V HN 0.206 nan 8.190 nan 0.000 0.436 11 D N 3.951 124.330 120.400 -0.035 0.000 2.316 11 D HA 0.172 4.812 4.640 0.000 0.000 0.245 11 D C 0.425 176.713 176.300 -0.020 0.000 1.171 11 D CA 0.016 54.000 54.000 -0.027 0.000 0.856 11 D CB 0.824 41.617 40.800 -0.012 0.000 1.090 11 D HN 0.380 nan 8.370 nan 0.000 0.476 12 N N 2.856 121.542 118.700 -0.023 0.000 2.389 12 N HA 0.209 4.949 4.740 0.000 0.000 0.260 12 N C 0.908 176.411 175.510 -0.012 0.000 1.191 12 N CA 0.238 53.280 53.050 -0.015 0.000 0.885 12 N CB 0.809 39.285 38.487 -0.018 0.000 1.162 12 N HN 0.702 nan 8.380 nan 0.000 0.512 13 G N 0.082 108.875 108.800 -0.011 0.000 2.269 13 G HA2 -0.202 3.758 3.960 0.000 0.000 0.277 13 G HA3 -0.202 3.758 3.960 0.000 0.000 0.277 13 G C 0.405 175.300 174.900 -0.009 0.000 1.008 13 G CA 0.623 45.718 45.100 -0.009 0.000 0.774 13 G HN 0.707 nan 8.290 nan 0.000 0.511 14 G N -3.291 105.501 108.800 -0.012 0.000 2.489 14 G HA2 0.637 4.598 3.960 0.000 0.000 0.291 14 G HA3 0.637 4.598 3.960 0.000 0.000 0.291 14 G C 0.765 175.656 174.900 -0.016 0.000 1.487 14 G CA 0.811 45.904 45.100 -0.011 0.000 0.795 14 G HN 1.110 nan 8.290 nan 0.000 0.513 15 T N -0.848 113.697 114.554 -0.014 0.000 2.777 15 T HA -0.283 4.067 4.350 0.000 0.000 0.259 15 T C 2.403 177.089 174.700 -0.025 0.000 1.034 15 T CA 2.379 64.468 62.100 -0.018 0.000 1.161 15 T CB -0.791 68.069 68.868 -0.013 0.000 0.843 15 T HN 1.697 nan 8.240 nan 0.000 0.477 16 G N 2.570 111.357 108.800 -0.022 0.000 2.894 16 G HA2 0.015 3.975 3.960 0.000 0.000 0.203 16 G HA3 0.015 3.975 3.960 0.000 0.000 0.203 16 G C -0.007 174.867 174.900 -0.043 0.000 1.173 16 G CA -0.103 44.981 45.100 -0.027 0.000 0.854 16 G HN 0.482 nan 8.290 nan 0.000 0.510 17 D N -0.356 120.011 120.400 -0.055 0.000 2.400 17 D HA 0.187 4.827 4.640 0.000 0.000 0.238 17 D C 0.303 176.520 176.300 -0.138 0.000 1.157 17 D CA 0.066 54.017 54.000 -0.082 0.000 0.889 17 D CB 1.822 42.584 40.800 -0.064 0.000 1.199 17 D HN -0.118 nan 8.370 nan 0.000 0.436 18 V N 1.410 121.194 119.914 -0.217 0.000 2.394 18 V HA 0.375 4.495 4.120 0.000 0.000 0.282 18 V C 0.484 176.383 176.094 -0.325 0.000 1.031 18 V CA -0.444 61.634 62.300 -0.370 0.000 0.881 18 V CB 1.454 32.813 31.823 -0.773 0.000 0.982 18 V HN 0.710 nan 8.190 nan 0.000 0.451 19 T N 2.265 116.652 114.554 -0.278 0.000 2.841 19 T HA 0.763 5.113 4.350 0.000 0.000 0.283 19 T C -0.611 173.919 174.700 -0.284 0.000 1.000 19 T CA -0.702 61.242 62.100 -0.260 0.000 0.977 19 T CB 1.581 70.363 68.868 -0.142 0.000 0.979 19 T HN 0.655 nan 8.240 nan 0.000 0.446 20 V N 0.203 119.863 119.914 -0.424 0.000 2.630 20 V HA 0.995 5.115 4.120 0.000 0.000 0.305 20 V C 0.016 176.088 176.094 -0.037 0.000 1.046 20 V CA -1.237 60.907 62.300 -0.261 0.000 0.934 20 V CB 0.862 32.467 31.823 -0.362 0.000 1.003 20 V HN 1.390 nan 8.190 nan 0.000 0.451 21 A N 3.985 126.870 122.820 0.109 0.000 2.371 21 A HA 0.922 5.242 4.320 0.000 0.000 0.311 21 A C -2.886 174.711 177.584 0.023 0.000 1.068 21 A CA -2.222 49.882 52.037 0.111 0.000 0.744 21 A CB 1.467 20.472 19.000 0.007 0.000 1.239 21 A HN 0.758 nan 8.150 nan 0.000 0.435 22 P HA -0.076 nan 4.420 nan 0.000 0.257 22 P C 0.765 177.848 177.300 -0.362 0.000 1.162 22 P CA 1.195 63.782 63.100 -0.856 0.000 0.762 22 P CB 0.669 31.442 31.700 -1.545 0.000 0.753 23 S N 1.884 117.528 115.700 -0.095 0.000 2.665 23 S HA 0.192 4.662 4.470 0.000 0.000 0.240 23 S C 0.494 175.147 174.600 0.088 0.000 1.081 23 S CA 0.086 58.296 58.200 0.016 0.000 0.887 23 S CB 0.044 63.289 63.200 0.075 0.000 0.805 23 S HN 0.443 nan 8.310 nan 0.000 0.486 24 N N -0.801 118.033 118.700 0.223 0.000 2.708 24 N HA 0.532 5.272 4.740 0.000 0.000 0.257 24 N C -2.409 173.319 175.510 0.364 0.000 1.373 24 N CA -0.651 52.540 53.050 0.235 0.000 0.843 24 N CB 1.673 40.232 38.487 0.120 0.000 1.503 24 N HN 0.133 nan 8.380 nan 0.000 0.504 25 F N 1.800 121.788 119.950 0.063 0.000 2.564 25 F HA 0.660 5.187 4.527 0.000 0.000 0.329 25 F C -0.735 175.031 175.800 -0.057 0.000 1.458 25 F CA -0.724 57.230 58.000 -0.077 0.000 1.117 25 F CB 0.287 39.228 39.000 -0.098 0.000 1.383 25 F HN 0.528 nan 8.300 nan 0.000 0.571 26 A N 4.012 126.666 122.820 -0.276 0.000 2.310 26 A HA 0.314 4.634 4.320 0.000 0.000 0.300 26 A C 0.357 177.663 177.584 -0.462 0.000 1.269 26 A CA -0.192 51.671 52.037 -0.290 0.000 0.909 26 A CB -0.267 18.650 19.000 -0.139 0.000 1.144 26 A HN 0.786 nan 8.150 nan 0.000 0.540 27 N N 2.270 120.658 118.700 -0.521 0.000 2.620 27 N HA -0.261 4.480 4.740 0.000 0.000 0.293 27 N C 0.856 176.089 175.510 -0.462 0.000 1.178 27 N CA 1.370 54.150 53.050 -0.449 0.000 0.750 27 N CB -1.294 37.052 38.487 -0.234 0.000 0.949 27 N HN 2.192 nan 8.380 nan 0.000 0.555 28 G N -0.752 107.635 108.800 -0.688 0.000 2.353 28 G HA2 -0.354 3.606 3.960 0.000 0.000 0.258 28 G HA3 -0.354 3.606 3.960 0.000 0.000 0.258 28 G C 0.102 174.820 174.900 -0.303 0.000 1.013 28 G CA 0.581 45.482 45.100 -0.331 0.000 0.622 28 G HN 1.021 nan 8.290 nan 0.000 0.535 29 V N 1.777 121.429 119.914 -0.437 0.000 2.368 29 V HA 0.682 4.802 4.120 0.000 0.000 0.266 29 V C 0.791 176.772 176.094 -0.187 0.000 1.045 29 V CA -0.248 61.925 62.300 -0.212 0.000 0.899 29 V CB 0.967 32.714 31.823 -0.126 0.000 1.006 29 V HN 1.041 nan 8.190 nan 0.000 0.470 30 A N 4.696 127.511 122.820 -0.010 0.000 2.328 30 A HA 0.630 4.951 4.320 0.000 0.000 0.284 30 A C 0.043 177.570 177.584 -0.096 0.000 1.160 30 A CA -0.367 51.520 52.037 -0.249 0.000 0.818 30 A CB 0.551 19.010 19.000 -0.902 0.000 1.087 30 A HN 0.756 nan 8.150 nan 0.000 0.504 31 E N 2.342 122.541 120.200 -0.003 0.000 2.248 31 E HA 0.327 4.677 4.350 0.000 0.000 0.267 31 E C -1.451 175.364 176.600 0.358 0.000 0.877 31 E CA -0.320 56.242 56.400 0.270 0.000 0.759 31 E CB 1.218 31.035 29.700 0.196 0.000 1.182 31 E HN 0.773 nan 8.360 nan 0.000 0.418 32 W N 5.283 126.767 121.300 0.306 0.000 2.627 32 W HA 0.543 5.203 4.660 0.000 0.000 0.339 32 W C 0.274 176.854 176.519 0.101 0.000 1.058 32 W CA -0.738 56.733 57.345 0.210 0.000 1.223 32 W CB 1.512 31.097 29.460 0.208 0.000 1.389 32 W HN 0.415 nan 8.180 nan 0.000 0.541 33 I N -0.466 120.264 120.570 0.267 0.000 3.095 33 I HA 0.659 4.829 4.170 0.000 0.000 0.310 33 I C -0.140 176.030 176.117 0.088 0.000 1.196 33 I CA -0.792 60.603 61.300 0.159 0.000 0.985 33 I CB 2.048 40.120 38.000 0.119 0.000 1.250 33 I HN 0.267 nan 8.210 nan 0.000 0.446 34 S N 1.456 117.202 115.700 0.077 0.000 2.748 34 S HA 0.358 4.828 4.470 0.000 0.000 0.299 34 S C 0.392 175.020 174.600 0.046 0.000 1.119 34 S CA -0.578 57.641 58.200 0.032 0.000 0.997 34 S CB 1.263 64.475 63.200 0.021 0.000 1.223 34 S HN 0.686 nan 8.310 nan 0.000 0.541 35 S N 2.676 118.396 115.700 0.033 0.000 3.902 35 S HA 0.036 4.506 4.470 0.000 0.000 0.176 35 S C 0.649 175.282 174.600 0.056 0.000 1.153 35 S CA -0.418 57.803 58.200 0.034 0.000 0.954 35 S CB -2.179 61.034 63.200 0.022 0.000 1.530 35 S HN 0.670 nan 8.310 nan 0.000 0.445 36 N N 1.462 120.198 118.700 0.061 0.000 2.217 36 N HA -0.118 4.623 4.740 0.000 0.000 0.268 36 N C 0.149 175.685 175.510 0.044 0.000 1.290 36 N CA 0.690 53.778 53.050 0.062 0.000 0.831 36 N CB 0.254 38.776 38.487 0.059 0.000 1.057 36 N HN 0.271 nan 8.380 nan 0.000 0.481 37 S N 0.783 116.508 115.700 0.042 0.000 3.361 37 S HA -0.189 4.281 4.470 0.000 0.000 0.288 37 S C -0.283 174.328 174.600 0.018 0.000 1.269 37 S CA 0.568 58.783 58.200 0.026 0.000 0.976 37 S CB -0.836 62.378 63.200 0.023 0.000 1.162 37 S HN 0.840 nan 8.310 nan 0.000 0.643 38 R N 0.426 120.939 120.500 0.022 0.000 2.363 38 R HA 0.492 4.832 4.340 0.000 0.000 0.297 38 R C 0.678 176.989 176.300 0.018 0.000 1.208 38 R CA 0.290 56.400 56.100 0.017 0.000 1.121 38 R CB 1.057 31.367 30.300 0.017 0.000 1.124 38 R HN 0.183 nan 8.270 nan 0.000 0.561 39 S N 0.185 115.889 115.700 0.007 0.000 3.380 39 S HA -0.193 4.278 4.470 0.000 0.000 0.300 39 S C 0.562 175.165 174.600 0.004 0.000 1.255 39 S CA 1.398 59.598 58.200 0.001 0.000 0.963 39 S CB -0.603 62.602 63.200 0.007 0.000 1.106 39 S HN 0.667 nan 8.310 nan 0.000 0.629 40 Q N -0.556 119.252 119.800 0.013 0.000 3.104 40 Q HA 0.713 5.053 4.340 0.000 0.000 0.202 40 Q C 0.165 176.169 176.000 0.006 0.000 1.152 40 Q CA 0.373 56.205 55.803 0.047 0.000 0.457 40 Q CB 0.967 29.760 28.738 0.091 0.000 5.162 40 Q HN 1.246 nan 8.270 nan 0.000 0.306 41 A N 0.986 123.858 122.820 0.087 0.000 1.848 41 A HA -0.190 4.131 4.320 0.000 0.000 0.241 41 A C -1.408 176.217 177.584 0.068 0.000 1.341 41 A CA 0.483 52.572 52.037 0.086 0.000 0.706 41 A CB -2.234 16.787 19.000 0.035 0.000 1.189 41 A HN 0.368 nan 8.150 nan 0.000 0.259 42 Y N 0.861 121.167 120.300 0.011 0.000 2.308 42 Y HA 0.666 5.217 4.550 0.001 0.000 0.329 42 Y C 0.709 176.627 175.900 0.029 0.000 1.111 42 Y CA -0.397 57.707 58.100 0.008 0.000 1.179 42 Y CB 1.337 39.784 38.460 -0.022 0.000 1.201 42 Y HN 0.631 nan 8.280 nan 0.000 0.483 43 K N 2.374 122.886 120.400 0.186 0.000 2.427 43 K HA 0.762 5.083 4.320 0.000 0.000 0.252 43 K C -2.043 174.673 176.600 0.193 0.000 0.931 43 K CA -0.639 55.752 56.287 0.175 0.000 0.793 43 K CB 1.733 34.314 32.500 0.136 0.000 1.211 43 K HN 0.520 nan 8.250 nan 0.000 0.426 44 V N 2.180 122.251 119.914 0.263 0.000 2.656 44 V HA 0.466 4.587 4.120 0.000 0.000 0.307 44 V C -0.535 175.830 176.094 0.452 0.000 1.051 44 V CA -0.732 61.746 62.300 0.297 0.000 0.893 44 V CB 2.001 33.958 31.823 0.223 0.000 0.999 44 V HN 0.832 nan 8.190 nan 0.000 0.426 45 T N 2.930 117.700 114.554 0.361 0.000 2.876 45 T HA 0.549 4.899 4.350 0.000 0.000 0.289 45 T C -1.230 173.681 174.700 0.352 0.000 1.014 45 T CA -0.335 61.973 62.100 0.347 0.000 0.986 45 T CB 1.444 70.426 68.868 0.190 0.000 1.021 45 T HN 0.873 nan 8.240 nan 0.000 0.458 46 C N 3.994 123.525 119.300 0.385 0.000 2.607 46 C HA 0.821 5.282 4.460 0.000 0.000 0.350 46 C C -0.314 174.794 174.990 0.197 0.000 1.101 46 C CA -0.445 58.761 59.018 0.312 0.000 1.282 46 C CB -0.269 27.718 27.740 0.411 0.000 1.825 46 C HN 0.999 nan 8.230 nan 0.000 0.460 47 S N 4.557 120.333 115.700 0.128 0.000 2.599 47 S HA 0.944 5.415 4.470 0.000 0.000 0.294 47 S C -1.084 173.508 174.600 -0.015 0.000 1.094 47 S CA -0.550 57.678 58.200 0.046 0.000 0.931 47 S CB 1.682 64.879 63.200 -0.004 0.000 1.093 47 S HN 1.108 nan 8.310 nan 0.000 0.488 48 V N 1.074 120.927 119.914 -0.103 0.000 2.789 48 V HA 0.881 5.001 4.120 0.000 0.000 0.311 48 V C -0.340 175.635 176.094 -0.197 0.000 1.073 48 V CA -0.874 61.258 62.300 -0.281 0.000 0.921 48 V CB 1.442 32.967 31.823 -0.496 0.000 1.009 48 V HN 1.247 nan 8.190 nan 0.000 0.426 49 R N 2.369 122.740 120.500 -0.214 0.000 2.664 49 R HA 0.544 4.884 4.340 0.000 0.000 0.266 49 R C -1.854 174.362 176.300 -0.139 0.000 1.046 49 R CA -0.825 55.189 56.100 -0.143 0.000 0.885 49 R CB 1.851 32.095 30.300 -0.094 0.000 1.254 49 R HN 0.644 nan 8.270 nan 0.000 0.465 50 Q N 1.972 121.705 119.800 -0.112 0.000 2.296 50 Q HA 0.256 4.596 4.340 0.000 0.000 0.263 50 Q C 0.036 175.993 176.000 -0.072 0.000 1.026 50 Q CA -0.308 55.435 55.803 -0.099 0.000 0.912 50 Q CB 1.301 29.986 28.738 -0.089 0.000 1.198 50 Q HN 0.719 nan 8.270 nan 0.000 0.407 51 S N 1.473 117.135 115.700 -0.062 0.000 2.713 51 S HA 0.304 4.774 4.470 0.000 0.000 0.213 51 S C 0.183 174.762 174.600 -0.034 0.000 1.176 51 S CA -0.196 57.980 58.200 -0.041 0.000 1.256 51 S CB -0.596 62.585 63.200 -0.031 0.000 0.951 51 S HN 0.749 nan 8.310 nan 0.000 0.506 52 S N 1.268 116.954 115.700 -0.024 0.000 2.519 52 S HA 0.465 4.936 4.470 0.000 0.000 0.320 52 S C 0.264 174.849 174.600 -0.026 0.000 1.179 52 S CA -0.481 57.708 58.200 -0.019 0.000 1.173 52 S CB -0.935 62.259 63.200 -0.010 0.000 1.224 52 S HN 1.050 nan 8.310 nan 0.000 0.542 53 A N 3.211 126.011 122.820 -0.033 0.000 2.535 53 A HA 0.216 4.536 4.320 0.000 0.000 0.290 53 A C 0.953 178.513 177.584 -0.040 0.000 1.270 53 A CA -0.177 51.829 52.037 -0.051 0.000 0.937 53 A CB -0.341 18.622 19.000 -0.062 0.000 1.096 53 A HN 0.999 nan 8.150 nan 0.000 0.534 54 Q N 1.162 120.933 119.800 -0.047 0.000 1.897 54 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 54 Q C -0.676 175.286 176.000 -0.064 0.000 0.677 54 Q CA -0.013 55.771 55.803 -0.031 0.000 0.808 54 Q CB 0.485 29.222 28.738 -0.001 0.000 1.229 54 Q HN 0.811 nan 8.270 nan 0.000 0.421 55 N N 0.223 118.881 118.700 -0.070 0.000 2.321 55 N HA 0.410 5.151 4.740 0.000 0.000 0.290 55 N C -1.453 174.005 175.510 -0.087 0.000 1.212 55 N CA -0.471 52.539 53.050 -0.067 0.000 0.767 55 N CB 2.057 40.526 38.487 -0.030 0.000 1.494 55 N HN 0.001 nan 8.380 nan 0.000 0.479 56 R N 0.411 120.863 120.500 -0.080 0.000 2.664 56 R HA 0.428 4.768 4.340 0.000 0.000 0.286 56 R C -0.792 175.475 176.300 -0.055 0.000 0.967 56 R CA -0.619 55.417 56.100 -0.106 0.000 0.933 56 R CB 1.396 31.635 30.300 -0.101 0.000 1.146 56 R HN 0.477 nan 8.270 nan 0.000 0.468 57 K N 3.387 123.719 120.400 -0.113 0.000 2.613 57 K HA 0.221 4.541 4.320 0.000 0.000 0.248 57 K C -1.731 174.830 176.600 -0.065 0.000 0.959 57 K CA -0.570 55.702 56.287 -0.024 0.000 0.855 57 K CB 0.833 33.323 32.500 -0.017 0.000 1.143 57 K HN 0.449 nan 8.250 nan 0.000 0.437 58 Y N 1.597 121.897 120.300 0.000 0.000 2.327 58 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 58 Y C 0.770 176.681 175.900 0.018 0.000 1.035 58 Y CA -0.326 57.781 58.100 0.012 0.000 1.165 58 Y CB 1.903 40.370 38.460 0.012 0.000 1.181 58 Y HN 0.393 nan 8.280 nan 0.000 0.494 59 T N 5.498 120.144 114.554 0.154 0.000 2.788 59 T HA 0.658 5.008 4.350 0.000 0.000 0.296 59 T C -0.774 174.004 174.700 0.130 0.000 1.009 59 T CA -0.503 61.664 62.100 0.111 0.000 0.949 59 T CB -0.509 68.394 68.868 0.058 0.000 0.946 59 T HN 0.498 nan 8.240 nan 0.000 0.453 60 I N 4.854 125.499 120.570 0.125 0.000 2.378 60 I HA 0.494 4.664 4.170 0.000 0.000 0.291 60 I C 0.123 176.305 176.117 0.109 0.000 0.992 60 I CA -0.773 60.601 61.300 0.123 0.000 1.154 60 I CB 1.809 39.866 38.000 0.094 0.000 1.315 60 I HN 0.398 nan 8.210 nan 0.000 0.448 61 K N 5.214 125.689 120.400 0.125 0.000 2.316 61 K HA 0.782 5.102 4.320 0.000 0.000 0.251 61 K C -1.385 175.297 176.600 0.137 0.000 0.934 61 K CA -0.822 55.538 56.287 0.121 0.000 0.802 61 K CB 2.976 35.536 32.500 0.100 0.000 1.171 61 K HN 0.256 nan 8.250 nan 0.000 0.426 62 V N 2.224 122.220 119.914 0.136 0.000 2.531 62 V HA 0.279 4.399 4.120 0.000 0.000 0.301 62 V C -0.779 175.400 176.094 0.140 0.000 1.034 62 V CA -0.801 61.581 62.300 0.137 0.000 0.865 62 V CB 1.755 33.651 31.823 0.121 0.000 0.995 62 V HN 0.746 nan 8.190 nan 0.000 0.424 63 E N 2.304 122.578 120.200 0.124 0.000 2.165 63 E HA 0.551 4.901 4.350 0.000 0.000 0.266 63 E C -1.288 175.327 176.600 0.024 0.000 0.889 63 E CA -0.419 56.039 56.400 0.097 0.000 0.756 63 E CB 2.502 32.246 29.700 0.073 0.000 1.131 63 E HN 0.505 nan 8.360 nan 0.000 0.411 64 V N 6.024 125.921 119.914 -0.028 0.000 2.435 64 V HA 0.330 4.450 4.120 0.000 0.000 0.290 64 V C -1.954 173.977 176.094 -0.272 0.000 1.030 64 V CA -2.190 59.992 62.300 -0.197 0.000 0.881 64 V CB 1.639 33.430 31.823 -0.052 0.000 0.983 64 V HN 0.636 nan 8.190 nan 0.000 0.445 65 P HA -0.045 nan 4.420 nan 0.000 0.226 65 P C -0.180 176.997 177.300 -0.205 0.000 1.153 65 P CA 0.397 63.297 63.100 -0.334 0.000 0.777 65 P CB -0.005 31.433 31.700 -0.437 0.000 0.794 66 K N -1.450 118.818 120.400 -0.221 0.000 7.179 66 K HA -0.105 4.215 4.320 0.000 0.000 0.702 66 K C 0.341 176.891 176.600 -0.083 0.000 2.556 66 K CA 0.153 56.375 56.287 -0.108 0.000 1.884 66 K CB -1.042 31.417 32.500 -0.069 0.000 2.172 66 K HN -0.087 nan 8.250 nan 0.000 0.261 67 V N 1.843 121.734 119.914 -0.037 0.000 3.546 67 V HA -0.035 4.085 4.120 0.000 0.000 0.272 67 V C 0.519 176.608 176.094 -0.009 0.000 1.228 67 V CA 1.619 63.916 62.300 -0.004 0.000 1.184 67 V CB -0.643 31.193 31.823 0.022 0.000 0.886 67 V HN 0.582 nan 8.190 nan 0.000 0.508 68 A N 0.074 122.880 122.820 -0.023 0.000 2.305 68 A HA 0.712 5.033 4.320 0.000 0.000 0.322 68 A C 0.198 177.768 177.584 -0.023 0.000 1.187 68 A CA 0.366 52.391 52.037 -0.021 0.000 0.825 68 A CB 0.515 19.500 19.000 -0.025 0.000 1.164 68 A HN 0.790 nan 8.150 nan 0.000 0.498 69 T N 1.771 116.316 114.554 -0.014 0.000 0.679 69 T HA -0.080 4.270 4.350 0.000 0.000 0.761 69 T C 0.159 174.855 174.700 -0.007 0.000 0.989 69 T CA 0.362 62.455 62.100 -0.011 0.000 4.013 69 T CB -1.068 67.790 68.868 -0.015 0.000 2.270 69 T HN 1.850 nan 8.240 nan 0.000 0.397 70 Q N 0.279 120.077 119.800 -0.004 0.000 2.907 70 Q HA -0.289 4.051 4.340 0.000 0.000 0.164 70 Q C 1.073 177.073 176.000 0.001 0.000 1.087 70 Q CA 2.872 58.674 55.803 -0.001 0.000 1.124 70 Q CB -2.068 26.670 28.738 -0.000 0.000 0.996 70 Q HN 1.333 nan 8.270 nan 0.000 1.040 71 T N -1.405 113.149 114.554 0.000 0.000 3.380 71 T HA 0.424 4.774 4.350 0.000 0.000 0.250 71 T C 1.160 175.861 174.700 0.002 0.000 1.082 71 T CA 0.638 62.739 62.100 0.002 0.000 0.968 71 T CB -0.146 68.724 68.868 0.003 0.000 1.027 71 T HN 0.398 nan 8.240 nan 0.000 0.575 72 V N -2.852 117.063 119.914 0.001 0.000 5.704 72 V HA 0.895 5.016 4.120 0.000 0.000 0.094 72 V C 0.586 176.681 176.094 0.001 0.000 0.856 72 V CA -0.291 62.009 62.300 0.001 0.000 1.342 72 V CB 0.417 32.239 31.823 -0.000 0.000 2.430 72 V HN 0.350 nan 8.190 nan 0.000 0.384 73 G N -1.094 107.706 108.800 0.001 0.000 2.524 73 G HA2 0.652 4.612 3.960 0.000 0.000 0.310 73 G HA3 0.652 4.612 3.960 0.000 0.000 0.310 73 G C 0.334 175.234 174.900 0.001 0.000 1.279 73 G CA 0.238 45.338 45.100 0.001 0.000 0.974 73 G HN 1.792 nan 8.290 nan 0.000 0.484 74 G N -0.081 108.720 108.800 0.001 0.000 2.594 74 G HA2 0.021 3.981 3.960 0.000 0.000 0.297 74 G HA3 0.021 3.981 3.960 0.000 0.000 0.297 74 G C 0.636 175.536 174.900 0.001 0.000 1.273 74 G CA 0.656 45.757 45.100 0.001 0.000 0.974 74 G HN 2.066 nan 8.290 nan 0.000 0.552 75 V N 0.504 120.418 119.914 0.001 0.000 5.895 75 V HA -0.257 3.863 4.120 0.000 0.000 0.172 75 V C 1.727 177.821 176.094 0.001 0.000 0.726 75 V CA 2.485 64.786 62.300 0.001 0.000 0.593 75 V CB -1.401 30.422 31.823 0.001 0.000 0.566 75 V HN 1.070 nan 8.190 nan 0.000 0.391 76 E N 3.438 123.639 120.200 0.001 0.000 2.012 76 E HA -0.187 4.164 4.350 0.000 0.000 0.211 76 E C 1.033 177.634 176.600 0.002 0.000 1.029 76 E CA 1.568 57.969 56.400 0.002 0.000 0.867 76 E CB 0.100 29.801 29.700 0.002 0.000 0.790 76 E HN 0.816 nan 8.360 nan 0.000 0.482 77 L N 1.805 123.029 121.223 0.002 0.000 2.433 77 L HA 0.361 4.702 4.340 0.000 0.000 0.284 77 L C -2.166 174.705 176.870 0.001 0.000 1.120 77 L CA -1.308 53.533 54.840 0.002 0.000 0.879 77 L CB -0.728 41.333 42.059 0.002 0.000 1.232 77 L HN 0.013 nan 8.230 nan 0.000 0.454 78 P HA 0.406 nan 4.420 nan 0.000 0.310 78 P C -0.378 176.921 177.300 -0.000 0.000 1.309 78 P CA -0.175 62.925 63.100 -0.001 0.000 0.753 78 P CB 0.435 32.133 31.700 -0.003 0.000 1.491 79 V N -7.545 112.369 119.914 -0.001 0.000 2.460 79 V HA 0.395 4.516 4.120 0.000 0.000 0.253 79 V C -0.116 175.978 176.094 0.000 0.000 1.873 79 V CA -0.372 61.928 62.300 -0.000 0.000 0.720 79 V CB -0.788 31.035 31.823 0.001 0.000 1.278 79 V HN 1.094 nan 8.190 nan 0.000 0.521 80 A N 2.269 125.089 122.820 -0.000 0.000 3.201 80 A HA 0.168 4.488 4.320 0.000 0.000 0.260 80 A C 2.758 180.345 177.584 0.005 0.000 1.222 80 A CA 2.645 54.685 52.037 0.004 0.000 1.124 80 A CB -2.057 16.948 19.000 0.007 0.000 1.155 80 A HN 3.171 nan 8.150 nan 0.000 0.924 81 A N -0.677 122.141 122.820 -0.003 0.000 1.399 81 A HA -0.203 4.117 4.320 0.000 0.000 0.381 81 A C 1.678 179.259 177.584 -0.005 0.000 5.071 81 A CA 4.370 56.401 52.037 -0.010 0.000 1.012 81 A CB -1.059 17.926 19.000 -0.026 0.000 0.946 81 A HN 2.897 nan 8.150 nan 0.000 0.615 82 R N -2.355 118.147 120.500 0.004 0.000 2.887 82 R HA -0.072 4.268 4.340 0.000 0.000 0.270 82 R C -0.450 175.852 176.300 0.002 0.000 1.066 82 R CA 1.385 57.493 56.100 0.013 0.000 0.682 82 R CB -2.566 27.740 30.300 0.009 0.000 1.409 82 R HN 0.917 nan 8.270 nan 0.000 0.370 83 R N 0.893 121.399 120.500 0.011 0.000 2.822 83 R HA 0.552 4.892 4.340 0.000 0.000 0.277 83 R C -0.077 176.241 176.300 0.030 0.000 1.102 83 R CA 0.310 56.412 56.100 0.004 0.000 1.207 83 R CB 0.512 30.828 30.300 0.026 0.000 1.139 83 R HN 0.458 nan 8.270 nan 0.000 0.557 84 S N -0.579 115.130 115.700 0.015 0.000 2.648 84 S HA 0.651 5.121 4.470 0.000 0.000 0.305 84 S C -1.461 173.194 174.600 0.091 0.000 1.094 84 S CA -0.845 57.329 58.200 -0.044 0.000 0.983 84 S CB 1.362 64.522 63.200 -0.066 0.000 1.101 84 S HN 0.568 nan 8.310 nan 0.000 0.514 85 Y N -0.694 119.604 120.300 -0.002 0.000 2.558 85 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 85 Y C -1.742 174.167 175.900 0.015 0.000 1.125 85 Y CA -1.214 56.892 58.100 0.009 0.000 1.039 85 Y CB 0.773 39.239 38.460 0.011 0.000 1.331 85 Y HN 0.629 nan 8.280 nan 0.000 0.456 86 L N 3.699 125.047 121.223 0.207 0.000 2.365 86 L HA 0.619 4.960 4.340 0.000 0.000 0.273 86 L C -1.499 175.471 176.870 0.166 0.000 1.000 86 L CA -0.702 54.215 54.840 0.128 0.000 0.819 86 L CB 2.019 44.127 42.059 0.082 0.000 1.284 86 L HN 0.955 nan 8.230 nan 0.000 0.418 87 N N 5.960 124.744 118.700 0.140 0.000 2.617 87 N HA 0.341 5.082 4.740 0.000 0.000 0.263 87 N C -1.501 174.059 175.510 0.083 0.000 1.074 87 N CA -0.363 52.760 53.050 0.121 0.000 0.841 87 N CB 1.117 39.691 38.487 0.146 0.000 1.221 87 N HN 0.717 nan 8.380 nan 0.000 0.529 88 M N 1.713 121.359 119.600 0.075 0.000 2.404 88 M HA 0.448 4.929 4.480 0.000 0.000 0.338 88 M C -1.087 175.253 176.300 0.067 0.000 1.150 88 M CA -0.379 54.955 55.300 0.058 0.000 1.016 88 M CB 1.267 33.893 32.600 0.044 0.000 1.672 88 M HN 0.343 nan 8.290 nan 0.000 0.448 89 E N 3.962 124.197 120.200 0.058 0.000 2.241 89 E HA 0.396 4.747 4.350 0.000 0.000 0.263 89 E C -1.788 174.850 176.600 0.062 0.000 0.882 89 E CA -0.768 55.673 56.400 0.067 0.000 0.769 89 E CB 2.644 32.375 29.700 0.053 0.000 1.185 89 E HN 0.459 nan 8.360 nan 0.000 0.415 90 L N 2.703 123.982 121.223 0.093 0.000 2.319 90 L HA 0.424 4.764 4.340 0.000 0.000 0.281 90 L C -0.951 175.997 176.870 0.130 0.000 1.005 90 L CA -0.061 54.833 54.840 0.090 0.000 0.828 90 L CB 1.688 43.778 42.059 0.052 0.000 1.227 90 L HN 0.370 nan 8.230 nan 0.000 0.415 91 T N 6.848 121.449 114.554 0.078 0.000 2.771 91 T HA 0.682 5.033 4.350 0.000 0.000 0.281 91 T C -0.180 174.561 174.700 0.070 0.000 0.982 91 T CA -0.149 61.994 62.100 0.072 0.000 0.978 91 T CB 0.696 69.587 68.868 0.037 0.000 0.930 91 T HN 0.587 nan 8.240 nan 0.000 0.447 92 I N 0.939 121.561 120.570 0.086 0.000 2.785 92 I HA 0.726 4.896 4.170 0.000 0.000 0.302 92 I C -3.034 173.098 176.117 0.026 0.000 1.069 92 I CA -3.504 57.834 61.300 0.063 0.000 1.045 92 I CB 2.061 40.120 38.000 0.098 0.000 1.236 92 I HN 0.266 nan 8.210 nan 0.000 0.429 93 P HA 0.148 nan 4.420 nan 0.000 0.271 93 P C 0.870 178.138 177.300 -0.054 0.000 1.216 93 P CA -0.277 62.820 63.100 -0.005 0.000 0.776 93 P CB 0.762 32.479 31.700 0.029 0.000 0.881 94 I N 1.656 122.122 120.570 -0.173 0.000 2.194 94 I HA -0.225 3.945 4.170 0.000 0.000 0.246 94 I C 0.892 176.722 176.117 -0.479 0.000 1.093 94 I CA 2.121 63.161 61.300 -0.434 0.000 1.355 94 I CB -0.447 37.210 38.000 -0.572 0.000 1.046 94 I HN 0.301 nan 8.210 nan 0.000 0.413 95 F N 0.679 120.643 119.950 0.023 0.000 2.708 95 F HA 0.433 4.961 4.527 0.001 0.000 0.300 95 F C 1.022 176.835 175.800 0.022 0.000 1.118 95 F CA -0.559 57.453 58.000 0.021 0.000 1.307 95 F CB -0.862 38.146 39.000 0.014 0.000 0.986 95 F HN -0.154 nan 8.300 nan 0.000 0.522 96 A N 1.367 124.262 122.820 0.125 0.000 2.584 96 A HA 0.275 4.596 4.320 0.000 0.000 0.239 96 A C 1.014 178.651 177.584 0.089 0.000 1.043 96 A CA 0.472 52.561 52.037 0.087 0.000 0.756 96 A CB -0.358 18.675 19.000 0.055 0.000 0.963 96 A HN 0.443 nan 8.150 nan 0.000 0.511 97 T N 0.726 115.323 114.554 0.072 0.000 2.726 97 T HA 0.094 4.444 4.350 0.000 0.000 0.294 97 T C 0.844 175.570 174.700 0.042 0.000 1.013 97 T CA 0.477 62.612 62.100 0.058 0.000 0.996 97 T CB 0.152 69.046 68.868 0.043 0.000 1.016 97 T HN 0.614 nan 8.240 nan 0.000 0.529 98 N N -0.045 118.675 118.700 0.033 0.000 2.512 98 N HA -0.028 4.712 4.740 0.000 0.000 0.183 98 N C 1.955 177.471 175.510 0.009 0.000 1.073 98 N CA 0.664 53.726 53.050 0.021 0.000 0.911 98 N CB -0.008 38.490 38.487 0.020 0.000 0.964 98 N HN 0.743 nan 8.380 nan 0.000 0.447 99 S N 0.074 115.781 115.700 0.012 0.000 2.421 99 S HA 0.006 4.476 4.470 0.000 0.000 0.224 99 S C 1.344 175.946 174.600 0.004 0.000 1.035 99 S CA 0.547 58.750 58.200 0.006 0.000 0.953 99 S CB 0.084 63.288 63.200 0.007 0.000 0.810 99 S HN 0.068 nan 8.310 nan 0.000 0.497 100 D N 1.526 121.933 120.400 0.011 0.000 2.117 100 D HA -0.001 4.639 4.640 0.000 0.000 0.198 100 D C 2.025 178.325 176.300 -0.000 0.000 0.982 100 D CA 1.054 55.060 54.000 0.011 0.000 0.828 100 D CB -0.768 40.046 40.800 0.023 0.000 0.967 100 D HN 0.431 nan 8.370 nan 0.000 0.464 101 C N 0.728 120.029 119.300 0.001 0.000 2.440 101 C HA -0.054 4.406 4.460 0.000 0.000 0.278 101 C C 2.600 177.570 174.990 -0.034 0.000 1.295 101 C CA 0.370 59.377 59.018 -0.018 0.000 1.738 101 C CB -0.700 27.036 27.740 -0.006 0.000 1.987 101 C HN 0.390 nan 8.230 nan 0.000 0.492 102 E N 0.388 120.574 120.200 -0.024 0.000 2.046 102 E HA -0.163 4.187 4.350 0.000 0.000 0.190 102 E C 2.011 178.593 176.600 -0.030 0.000 0.982 102 E CA 0.732 57.115 56.400 -0.028 0.000 0.800 102 E CB -0.254 29.435 29.700 -0.019 0.000 0.756 102 E HN 0.475 nan 8.360 nan 0.000 0.449 103 L N 1.342 122.551 121.223 -0.022 0.000 1.990 103 L HA -0.233 4.108 4.340 0.000 0.000 0.213 103 L C 2.003 178.855 176.870 -0.029 0.000 1.072 103 L CA 1.772 56.600 54.840 -0.020 0.000 0.755 103 L CB -0.407 41.645 42.059 -0.012 0.000 0.889 103 L HN 0.155 nan 8.230 nan 0.000 0.432 104 I N -1.460 119.089 120.570 -0.035 0.000 2.208 104 I HA -0.289 3.882 4.170 0.000 0.000 0.245 104 I C 2.289 178.369 176.117 -0.061 0.000 1.097 104 I CA 1.300 62.572 61.300 -0.047 0.000 1.363 104 I CB -0.424 37.542 38.000 -0.057 0.000 1.051 104 I HN 0.129 nan 8.210 nan 0.000 0.413 105 V N 0.681 120.552 119.914 -0.070 0.000 2.548 105 V HA -0.215 3.905 4.120 0.000 0.000 0.249 105 V C 2.353 178.412 176.094 -0.058 0.000 1.055 105 V CA 1.612 63.865 62.300 -0.078 0.000 1.065 105 V CB -0.640 31.131 31.823 -0.088 0.000 0.681 105 V HN 0.384 nan 8.190 nan 0.000 0.462 106 K N 0.454 120.827 120.400 -0.046 0.000 2.031 106 K HA -0.031 4.290 4.320 0.000 0.000 0.205 106 K C 2.367 178.948 176.600 -0.032 0.000 1.049 106 K CA 1.334 57.600 56.287 -0.036 0.000 0.939 106 K CB -0.399 32.084 32.500 -0.029 0.000 0.717 106 K HN 0.435 nan 8.250 nan 0.000 0.438 107 A N 1.468 124.270 122.820 -0.031 0.000 1.908 107 A HA -0.190 4.130 4.320 0.000 0.000 0.218 107 A C 2.159 179.724 177.584 -0.031 0.000 1.181 107 A CA 1.550 53.571 52.037 -0.027 0.000 0.627 107 A CB -0.492 18.494 19.000 -0.025 0.000 0.818 107 A HN 0.193 nan 8.150 nan 0.000 0.445 108 M N -1.183 118.394 119.600 -0.038 0.000 2.080 108 M HA -0.252 4.228 4.480 0.000 0.000 0.260 108 M C 2.499 178.777 176.300 -0.037 0.000 1.068 108 M CA 1.946 57.222 55.300 -0.041 0.000 1.109 108 M CB -0.420 32.146 32.600 -0.055 0.000 1.342 108 M HN 0.515 nan 8.290 nan 0.000 0.405 109 Q N -0.629 119.147 119.800 -0.039 0.000 2.119 109 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 109 Q C 2.111 178.094 176.000 -0.028 0.000 0.972 109 Q CA 1.388 57.169 55.803 -0.035 0.000 0.847 109 Q CB -0.308 28.407 28.738 -0.037 0.000 0.903 109 Q HN 0.675 nan 8.270 nan 0.000 0.433 110 G N 0.910 109.693 108.800 -0.027 0.000 2.404 110 G HA2 -0.250 3.711 3.960 0.000 0.000 0.215 110 G HA3 -0.250 3.711 3.960 0.000 0.000 0.215 110 G C 1.340 176.226 174.900 -0.024 0.000 1.174 110 G CA 0.475 45.561 45.100 -0.024 0.000 0.780 110 G HN 0.265 nan 8.290 nan 0.000 0.537 111 L N 0.204 121.412 121.223 -0.025 0.000 2.129 111 L HA 0.045 4.385 4.340 0.000 0.000 0.212 111 L C 2.177 179.032 176.870 -0.024 0.000 1.087 111 L CA 1.415 56.241 54.840 -0.024 0.000 0.757 111 L CB -0.022 42.023 42.059 -0.023 0.000 0.896 111 L HN 0.172 nan 8.230 nan 0.000 0.434 112 L N -1.356 119.854 121.223 -0.023 0.000 2.693 112 L HA 0.120 4.460 4.340 0.000 0.000 0.235 112 L C 0.788 177.647 176.870 -0.018 0.000 1.127 112 L CA -0.174 54.654 54.840 -0.020 0.000 0.914 112 L CB -0.246 41.802 42.059 -0.018 0.000 1.193 112 L HN 0.082 nan 8.230 nan 0.000 0.502 113 K N 1.059 121.448 120.400 -0.019 0.000 2.448 113 K HA -0.079 4.241 4.320 0.000 0.000 0.278 113 K C 0.624 177.214 176.600 -0.017 0.000 1.009 113 K CA -0.059 56.218 56.287 -0.017 0.000 0.995 113 K CB 1.060 33.550 32.500 -0.018 0.000 0.917 113 K HN -0.064 nan 8.250 nan 0.000 0.481 114 D N 2.275 122.667 120.400 -0.014 0.000 2.412 114 D HA -0.232 4.409 4.640 0.000 0.000 0.191 114 D C 1.371 177.662 176.300 -0.014 0.000 1.019 114 D CA 2.251 56.244 54.000 -0.012 0.000 0.866 114 D CB -0.029 40.766 40.800 -0.009 0.000 0.966 114 D HN 0.805 nan 8.370 nan 0.000 0.459 115 G N -1.201 107.590 108.800 -0.016 0.000 3.141 115 G HA2 -0.011 3.950 3.960 0.000 0.000 0.218 115 G HA3 -0.011 3.950 3.960 0.000 0.000 0.218 115 G C 0.295 175.180 174.900 -0.026 0.000 1.170 115 G CA -0.288 44.801 45.100 -0.018 0.000 0.769 115 G HN 0.114 nan 8.290 nan 0.000 0.546 116 N N 1.001 119.684 118.700 -0.028 0.000 2.482 116 N HA 0.223 4.963 4.740 0.000 0.000 0.260 116 N C -1.467 174.015 175.510 -0.046 0.000 1.236 116 N CA -1.998 51.030 53.050 -0.036 0.000 0.938 116 N CB 1.381 39.849 38.487 -0.032 0.000 1.128 116 N HN -0.160 nan 8.380 nan 0.000 0.448 117 P HA -0.144 nan 4.420 nan 0.000 0.213 117 P C 1.341 178.600 177.300 -0.069 0.000 1.176 117 P CA 1.329 64.379 63.100 -0.084 0.000 0.919 117 P CB 0.184 31.818 31.700 -0.110 0.000 0.791 118 I N -0.059 120.478 120.570 -0.055 0.000 2.069 118 I HA -0.216 3.954 4.170 0.000 0.000 0.237 118 I C -0.453 175.643 176.117 -0.034 0.000 1.053 118 I CA 2.370 63.645 61.300 -0.042 0.000 1.311 118 I CB -2.154 35.825 38.000 -0.034 0.000 1.030 118 I HN 0.082 nan 8.210 nan 0.000 0.398 119 P HA -0.087 nan 4.420 nan 0.000 0.217 119 P C 1.682 178.968 177.300 -0.023 0.000 1.150 119 P CA 1.510 64.596 63.100 -0.022 0.000 0.832 119 P CB -0.060 31.629 31.700 -0.018 0.000 0.787 120 S N 0.103 115.785 115.700 -0.030 0.000 2.368 120 S HA -0.095 4.375 4.470 0.000 0.000 0.225 120 S C 2.160 176.744 174.600 -0.026 0.000 1.030 120 S CA 1.348 59.531 58.200 -0.028 0.000 0.999 120 S CB -1.001 62.178 63.200 -0.035 0.000 0.844 120 S HN 0.183 nan 8.310 nan 0.000 0.459 121 A N 1.792 124.592 122.820 -0.034 0.000 1.858 121 A HA -0.068 4.253 4.320 0.000 0.000 0.216 121 A C 2.079 179.651 177.584 -0.020 0.000 1.190 121 A CA 1.301 53.321 52.037 -0.027 0.000 0.617 121 A CB -0.817 18.162 19.000 -0.035 0.000 0.827 121 A HN 0.462 nan 8.150 nan 0.000 0.443 122 I N -0.241 120.316 120.570 -0.022 0.000 2.163 122 I HA -0.326 3.844 4.170 0.000 0.000 0.243 122 I C 2.969 179.076 176.117 -0.016 0.000 1.085 122 I CA 1.278 62.566 61.300 -0.020 0.000 1.347 122 I CB -0.441 37.547 38.000 -0.019 0.000 1.044 122 I HN 0.387 nan 8.210 nan 0.000 0.408 123 A N 0.531 123.343 122.820 -0.013 0.000 1.972 123 A HA -0.072 4.249 4.320 0.000 0.000 0.219 123 A C 2.347 179.927 177.584 -0.007 0.000 1.169 123 A CA 1.701 53.733 52.037 -0.008 0.000 0.635 123 A CB -0.578 18.418 19.000 -0.006 0.000 0.810 123 A HN 0.461 nan 8.150 nan 0.000 0.446 124 A N -1.244 121.571 122.820 -0.007 0.000 2.251 124 A HA 0.215 4.535 4.320 0.000 0.000 0.209 124 A C 1.034 178.615 177.584 -0.004 0.000 1.187 124 A CA 0.850 52.886 52.037 -0.003 0.000 0.823 124 A CB -0.418 18.582 19.000 -0.000 0.000 0.846 124 A HN 0.711 nan 8.150 nan 0.000 0.486 125 N N -0.712 117.982 118.700 -0.009 0.000 2.776 125 N HA -0.144 4.596 4.740 0.000 0.000 0.249 125 N C -0.161 175.345 175.510 -0.007 0.000 1.111 125 N CA 1.000 54.043 53.050 -0.012 0.000 0.711 125 N CB -1.689 36.790 38.487 -0.012 0.000 1.065 125 N HN 0.418 nan 8.380 nan 0.000 0.556 126 S N -1.706 113.991 115.700 -0.004 0.000 2.713 126 S HA 0.884 5.354 4.470 0.000 0.000 0.296 126 S C 0.984 175.587 174.600 0.005 0.000 1.114 126 S CA -0.235 57.968 58.200 0.005 0.000 0.997 126 S CB 1.289 64.498 63.200 0.015 0.000 1.249 126 S HN 0.489 nan 8.310 nan 0.000 0.534 127 G N -0.417 108.395 108.800 0.020 0.000 2.557 127 G HA2 0.520 4.480 3.960 0.000 0.000 0.302 127 G HA3 0.520 4.480 3.960 0.000 0.000 0.302 127 G C -0.052 174.865 174.900 0.027 0.000 1.311 127 G CA -0.426 44.689 45.100 0.026 0.000 1.030 127 G HN 0.420 nan 8.290 nan 0.000 0.509 128 I N -1.756 118.830 120.570 0.027 0.000 3.265 128 I HA 0.383 4.554 4.170 0.000 0.000 0.282 128 I C -0.193 175.964 176.117 0.067 0.000 1.207 128 I CA -0.256 61.030 61.300 -0.024 0.000 1.449 128 I CB -0.470 37.504 38.000 -0.043 0.000 1.121 128 I HN 0.310 nan 8.210 nan 0.000 0.442 129 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 129 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758