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 1nep_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPVKFKDcGS WVGVIKEVNV SPcPTQPcKL HRGQSYSVNV TFTSNTQSQS DATA SEQUENCE SKAVVHGIVM GIPVPFPIPE SDGcKSGIRc PIEKDKTYNY VNKLPVKNEY DATA SEQUENCE PSIKVVVEWE LTDDKNQRFF cWQIPIEVEA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 P HA 0.140 nan 4.420 nan 0.000 0.271 2 P C -0.872 176.402 177.300 -0.042 0.000 1.216 2 P CA -0.392 62.674 63.100 -0.058 0.000 0.771 2 P CB 0.500 32.178 31.700 -0.037 0.000 0.864 3 V N 0.279 120.162 119.914 -0.051 0.000 2.960 3 V HA 0.605 4.725 4.120 -0.000 0.000 0.315 3 V C -0.308 175.820 176.094 0.056 0.000 1.087 3 V CA -1.190 61.100 62.300 -0.016 0.000 0.982 3 V CB 2.053 33.847 31.823 -0.049 0.000 1.039 3 V HN 0.152 nan 8.190 nan 0.000 0.437 4 K N 2.385 122.799 120.400 0.023 0.000 2.237 4 K HA 0.596 4.916 4.320 -0.000 0.000 0.270 4 K C -0.652 175.985 176.600 0.061 0.000 1.015 4 K CA 0.206 56.472 56.287 -0.035 0.000 0.949 4 K CB 1.023 33.487 32.500 -0.060 0.000 0.976 4 K HN 0.870 nan 8.250 nan 0.000 0.472 5 F N -1.641 118.285 119.950 -0.039 0.000 2.745 5 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 5 F C -0.890 174.942 175.800 0.053 0.000 1.155 5 F CA -1.375 56.634 58.000 0.014 0.000 0.937 5 F CB 1.359 40.337 39.000 -0.035 0.000 1.361 5 F HN 0.242 nan 8.300 nan 0.000 0.472 6 K N 1.478 122.079 120.400 0.335 0.000 2.274 6 K HA 0.201 4.521 4.320 -0.000 0.000 0.262 6 K C -1.433 175.428 176.600 0.434 0.000 0.961 6 K CA -0.558 55.861 56.287 0.221 0.000 0.833 6 K CB 1.266 33.855 32.500 0.149 0.000 1.102 6 K HN 0.835 nan 8.250 nan 0.000 0.436 7 D N 4.239 124.856 120.400 0.363 0.000 2.343 7 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 7 D C 0.413 176.862 176.300 0.249 0.000 1.187 7 D CA -0.341 53.896 54.000 0.396 0.000 0.875 7 D CB 0.686 41.696 40.800 0.351 0.000 1.136 7 D HN 0.708 nan 8.370 nan 0.000 0.469 8 c N 2.002 120.740 118.600 0.229 0.000 2.778 8 c HA 0.696 5.265 4.570 -0.000 0.000 0.294 8 c C 1.163 175.322 174.090 0.115 0.000 1.331 8 c CA -0.130 56.281 56.329 0.137 0.000 1.741 8 c CB -0.698 41.866 42.510 0.091 0.000 2.106 8 c HN 0.706 nan 8.230 nan 0.000 0.603 9 G N 0.529 109.429 108.800 0.166 0.000 2.542 9 G HA2 0.004 3.963 3.960 -0.000 0.000 0.223 9 G HA3 0.004 3.963 3.960 -0.000 0.000 0.223 9 G C -0.272 174.771 174.900 0.238 0.000 1.041 9 G CA -0.289 44.915 45.100 0.174 0.000 0.928 9 G HN 0.365 nan 8.290 nan 0.000 0.558 10 S N 0.510 116.369 115.700 0.265 0.000 2.481 10 S HA 0.224 4.693 4.470 -0.000 0.000 0.282 10 S C 0.613 175.400 174.600 0.312 0.000 1.243 10 S CA -0.132 58.237 58.200 0.280 0.000 1.078 10 S CB 0.786 64.158 63.200 0.287 0.000 0.916 10 S HN 0.504 nan 8.310 nan 0.000 0.495 11 W N 3.761 125.096 121.300 0.058 0.000 2.952 11 W HA 0.092 4.751 4.660 -0.000 0.000 0.251 11 W C 0.885 177.424 176.519 0.034 0.000 1.144 11 W CA 0.247 57.609 57.345 0.029 0.000 1.551 11 W CB 0.317 29.765 29.460 -0.020 0.000 0.978 11 W HN 0.550 nan 8.180 nan 0.000 0.648 12 V N -0.646 119.350 119.914 0.137 0.000 3.214 12 V HA 0.582 4.702 4.120 -0.000 0.000 0.330 12 V C 0.111 176.355 176.094 0.249 0.000 1.403 12 V CA 0.244 62.580 62.300 0.060 0.000 1.143 12 V CB -0.144 31.652 31.823 -0.045 0.000 1.098 12 V HN 0.021 nan 8.190 nan 0.000 0.463 13 G N -0.711 108.275 108.800 0.310 0.000 2.690 13 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 13 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 13 G C -1.789 173.316 174.900 0.343 0.000 1.403 13 G CA -0.674 44.715 45.100 0.482 0.000 0.864 13 G HN 0.217 nan 8.290 nan 0.000 0.480 14 V N 1.340 121.474 119.914 0.366 0.000 2.443 14 V HA 0.365 4.484 4.120 -0.000 0.000 0.293 14 V C 0.014 176.276 176.094 0.280 0.000 1.021 14 V CA -0.551 61.902 62.300 0.256 0.000 0.848 14 V CB 1.365 33.289 31.823 0.169 0.000 0.998 14 V HN 0.649 nan 8.190 nan 0.000 0.424 15 I N 5.411 126.120 120.570 0.232 0.000 2.556 15 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 15 I C 1.093 177.285 176.117 0.125 0.000 1.114 15 I CA -0.087 61.298 61.300 0.142 0.000 1.418 15 I CB 0.878 38.885 38.000 0.012 0.000 1.394 15 I HN 0.602 nan 8.210 nan 0.000 0.552 16 K N 4.260 124.701 120.400 0.068 0.000 2.329 16 K HA 0.258 4.578 4.320 -0.000 0.000 0.198 16 K C 0.219 176.828 176.600 0.014 0.000 1.085 16 K CA 0.567 56.883 56.287 0.047 0.000 0.961 16 K CB 0.545 33.058 32.500 0.022 0.000 0.971 16 K HN 0.651 nan 8.250 nan 0.000 0.502 17 E N 0.110 120.265 120.200 -0.075 0.000 2.378 17 E HA 0.235 4.584 4.350 -0.000 0.000 0.283 17 E C -1.734 174.654 176.600 -0.353 0.000 0.979 17 E CA -0.358 55.966 56.400 -0.128 0.000 0.795 17 E CB 2.165 31.811 29.700 -0.091 0.000 1.221 17 E HN -0.262 nan 8.360 nan 0.000 0.428 18 V N 4.222 123.853 119.914 -0.471 0.000 2.350 18 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 18 V C -0.348 175.466 176.094 -0.466 0.000 1.014 18 V CA -0.844 60.979 62.300 -0.795 0.000 0.831 18 V CB 1.391 32.353 31.823 -1.434 0.000 1.000 18 V HN 0.528 nan 8.190 nan 0.000 0.433 19 N N 4.478 122.959 118.700 -0.365 0.000 2.446 19 N HA 0.509 5.249 4.740 -0.000 0.000 0.265 19 N C -1.323 174.078 175.510 -0.181 0.000 0.975 19 N CA -0.104 52.820 53.050 -0.209 0.000 0.928 19 N CB 2.046 40.453 38.487 -0.134 0.000 1.160 19 N HN 0.374 nan 8.380 nan 0.000 0.495 20 V N 2.044 121.881 119.914 -0.128 0.000 2.540 20 V HA 0.525 4.645 4.120 -0.000 0.000 0.302 20 V C -0.313 175.812 176.094 0.052 0.000 1.035 20 V CA -0.612 61.661 62.300 -0.045 0.000 0.873 20 V CB 1.766 33.528 31.823 -0.101 0.000 0.992 20 V HN 0.648 nan 8.190 nan 0.000 0.428 21 S N 5.767 121.553 115.700 0.142 0.000 2.538 21 S HA 0.629 5.099 4.470 -0.000 0.000 0.288 21 S C -2.908 171.846 174.600 0.258 0.000 1.108 21 S CA -1.079 57.216 58.200 0.158 0.000 0.971 21 S CB 2.559 65.811 63.200 0.086 0.000 1.041 21 S HN 0.651 nan 8.310 nan 0.000 0.483 22 P HA 0.407 nan 4.420 nan 0.000 0.293 22 P C -0.842 176.585 177.300 0.212 0.000 1.300 22 P CA -0.337 62.858 63.100 0.157 0.000 0.792 22 P CB 0.744 32.502 31.700 0.097 0.000 0.925 23 c N 6.999 125.680 118.600 0.135 0.000 3.173 23 c HA 0.229 4.799 4.570 -0.000 0.000 0.209 23 c C -1.235 172.891 174.090 0.061 0.000 1.229 23 c CA -1.193 55.203 56.329 0.112 0.000 1.109 23 c CB -0.173 42.390 42.510 0.088 0.000 1.833 23 c HN 0.449 nan 8.230 nan 0.000 0.626 24 P HA -0.004 nan 4.420 nan 0.000 0.218 24 P C 0.505 177.822 177.300 0.029 0.000 1.149 24 P CA 1.700 64.821 63.100 0.034 0.000 0.817 24 P CB 0.120 31.841 31.700 0.034 0.000 0.785 25 T N -3.959 110.617 114.554 0.037 0.000 2.896 25 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 25 T C -0.709 174.014 174.700 0.039 0.000 1.108 25 T CA -0.866 61.253 62.100 0.031 0.000 1.004 25 T CB 2.334 71.219 68.868 0.028 0.000 1.159 25 T HN -0.089 nan 8.240 nan 0.000 0.499 26 Q N 0.605 120.425 119.800 0.033 0.000 2.297 26 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 26 Q C -2.507 173.516 176.000 0.038 0.000 1.045 26 Q CA -2.061 53.765 55.803 0.038 0.000 0.861 26 Q CB 1.197 29.954 28.738 0.031 0.000 1.344 26 Q HN 0.529 nan 8.270 nan 0.000 0.452 27 P HA 0.075 nan 4.420 nan 0.000 0.272 27 P C -0.945 176.399 177.300 0.074 0.000 1.223 27 P CA -0.348 62.785 63.100 0.056 0.000 0.784 27 P CB 0.468 32.203 31.700 0.060 0.000 0.923 28 c N 2.270 120.918 118.600 0.080 0.000 2.689 28 c HA 0.340 4.910 4.570 -0.000 0.000 0.409 28 c C 0.706 174.925 174.090 0.214 0.000 1.293 28 c CA -0.119 56.296 56.329 0.144 0.000 2.136 28 c CB -0.922 41.635 42.510 0.077 0.000 2.719 28 c HN 0.602 nan 8.230 nan 0.000 0.644 29 K N 1.378 121.930 120.400 0.253 0.000 2.498 29 K HA 0.903 5.223 4.320 -0.000 0.000 0.254 29 K C -1.678 174.993 176.600 0.119 0.000 0.933 29 K CA -0.741 55.651 56.287 0.175 0.000 0.806 29 K CB 1.692 34.226 32.500 0.056 0.000 1.301 29 K HN 0.432 nan 8.250 nan 0.000 0.432 30 L N 1.078 122.300 121.223 -0.002 0.000 2.612 30 L HA 0.328 4.668 4.340 -0.000 0.000 0.256 30 L C -1.293 175.483 176.870 -0.157 0.000 0.949 30 L CA -0.318 54.428 54.840 -0.158 0.000 0.867 30 L CB 1.972 43.718 42.059 -0.523 0.000 1.417 30 L HN 0.784 nan 8.230 nan 0.000 0.414 31 H N 2.078 121.120 119.070 -0.046 0.000 2.603 31 H HA 0.375 4.930 4.556 -0.000 0.000 0.370 31 H C -0.150 175.156 175.328 -0.037 0.000 1.225 31 H CA -0.311 55.724 56.048 -0.021 0.000 1.410 31 H CB 0.834 30.582 29.762 -0.023 0.000 1.495 31 H HN 0.464 nan 8.280 nan 0.000 0.602 32 R N -0.423 120.141 120.500 0.106 0.000 2.679 32 R HA 0.110 4.450 4.340 -0.000 0.000 0.268 32 R C 1.100 177.400 176.300 0.002 0.000 1.044 32 R CA 1.179 57.288 56.100 0.016 0.000 1.105 32 R CB 0.149 30.446 30.300 -0.006 0.000 0.989 32 R HN 1.012 nan 8.270 nan 0.000 0.447 33 G N 0.745 109.517 108.800 -0.046 0.000 2.195 33 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 33 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 33 G C -0.046 174.832 174.900 -0.037 0.000 0.984 33 G CA -0.062 45.011 45.100 -0.044 0.000 0.633 33 G HN 0.533 nan 8.290 nan 0.000 0.525 34 Q N -0.112 119.665 119.800 -0.038 0.000 2.297 34 Q HA 0.744 5.084 4.340 -0.000 0.000 0.269 34 Q C -0.733 175.219 176.000 -0.080 0.000 1.051 34 Q CA -0.535 55.235 55.803 -0.055 0.000 0.869 34 Q CB 2.046 30.747 28.738 -0.063 0.000 1.346 34 Q HN 0.196 nan 8.270 nan 0.000 0.457 35 S N 0.171 115.830 115.700 -0.069 0.000 2.542 35 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 35 S C -1.396 173.184 174.600 -0.033 0.000 1.089 35 S CA -0.637 57.552 58.200 -0.018 0.000 0.961 35 S CB 0.616 63.855 63.200 0.065 0.000 1.062 35 S HN 0.329 nan 8.310 nan 0.000 0.483 36 Y N 1.211 121.600 120.300 0.148 0.000 2.304 36 Y HA 0.349 4.899 4.550 -0.000 0.000 0.327 36 Y C 1.009 176.992 175.900 0.138 0.000 1.209 36 Y CA -0.101 58.087 58.100 0.147 0.000 1.299 36 Y CB 0.785 39.366 38.460 0.202 0.000 1.249 36 Y HN 0.460 nan 8.280 nan 0.000 0.519 37 S N 1.789 117.647 115.700 0.264 0.000 2.462 37 S HA 0.606 5.076 4.470 -0.000 0.000 0.294 37 S C -0.858 173.814 174.600 0.120 0.000 1.144 37 S CA -0.750 57.543 58.200 0.155 0.000 1.088 37 S CB 0.862 64.116 63.200 0.089 0.000 1.009 37 S HN 0.343 nan 8.310 nan 0.000 0.484 38 V N 4.057 124.004 119.914 0.054 0.000 2.540 38 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 38 V C -0.411 175.619 176.094 -0.106 0.000 1.035 38 V CA -0.818 61.445 62.300 -0.062 0.000 0.873 38 V CB 1.891 33.593 31.823 -0.202 0.000 0.992 38 V HN 0.812 nan 8.190 nan 0.000 0.428 39 N N 3.511 122.134 118.700 -0.129 0.000 2.549 39 N HA 0.413 5.153 4.740 -0.000 0.000 0.281 39 N C -1.482 173.940 175.510 -0.147 0.000 1.084 39 N CA -0.170 52.821 53.050 -0.098 0.000 0.862 39 N CB 2.033 40.474 38.487 -0.076 0.000 1.333 39 N HN 0.354 nan 8.380 nan 0.000 0.523 40 V N 2.828 122.697 119.914 -0.076 0.000 2.347 40 V HA 0.426 4.546 4.120 -0.000 0.000 0.280 40 V C 0.289 176.391 176.094 0.014 0.000 1.021 40 V CA -0.503 61.677 62.300 -0.199 0.000 0.847 40 V CB 1.270 32.840 31.823 -0.422 0.000 0.990 40 V HN 0.563 nan 8.190 nan 0.000 0.444 41 T N 7.154 121.678 114.554 -0.049 0.000 2.743 41 T HA 0.672 5.022 4.350 -0.000 0.000 0.293 41 T C -0.516 174.261 174.700 0.128 0.000 0.945 41 T CA -0.021 62.097 62.100 0.030 0.000 1.030 41 T CB 0.141 68.987 68.868 -0.037 0.000 0.912 41 T HN 0.586 nan 8.240 nan 0.000 0.483 42 F N -0.276 119.686 119.950 0.019 0.000 2.645 42 F HA 0.748 5.275 4.527 -0.000 0.000 0.310 42 F C -0.756 175.124 175.800 0.132 0.000 1.102 42 F CA -1.135 56.909 58.000 0.074 0.000 0.952 42 F CB 0.963 40.054 39.000 0.153 0.000 1.326 42 F HN 0.247 nan 8.300 nan 0.000 0.456 43 T N 1.703 116.338 114.554 0.134 0.000 2.771 43 T HA 0.453 4.803 4.350 -0.000 0.000 0.281 43 T C -0.449 174.403 174.700 0.254 0.000 0.982 43 T CA -0.566 61.557 62.100 0.038 0.000 0.978 43 T CB 1.277 70.175 68.868 0.049 0.000 0.930 43 T HN 0.828 nan 8.240 nan 0.000 0.447 44 S N 1.946 117.789 115.700 0.238 0.000 2.565 44 S HA 0.201 4.671 4.470 -0.000 0.000 0.276 44 S C 0.827 175.609 174.600 0.304 0.000 1.326 44 S CA -0.504 57.952 58.200 0.427 0.000 1.045 44 S CB 0.270 63.725 63.200 0.426 0.000 0.918 44 S HN 0.690 nan 8.310 nan 0.000 0.505 45 N N 2.087 120.969 118.700 0.304 0.000 2.234 45 N HA 0.231 4.971 4.740 -0.000 0.000 0.227 45 N C -0.569 175.032 175.510 0.152 0.000 1.151 45 N CA -0.053 53.099 53.050 0.169 0.000 0.865 45 N CB 0.634 39.177 38.487 0.093 0.000 1.066 45 N HN 0.551 nan 8.380 nan 0.000 0.515 46 T N -1.471 113.220 114.554 0.227 0.000 2.802 46 T HA 0.187 4.537 4.350 -0.000 0.000 0.311 46 T C -2.142 172.691 174.700 0.222 0.000 1.405 46 T CA -0.582 61.623 62.100 0.175 0.000 1.016 46 T CB 1.300 70.231 68.868 0.106 0.000 1.352 46 T HN -0.022 nan 8.240 nan 0.000 0.498 47 Q N 1.636 121.528 119.800 0.153 0.000 2.230 47 Q HA 0.628 4.968 4.340 -0.000 0.000 0.248 47 Q C -1.240 174.853 176.000 0.155 0.000 0.915 47 Q CA -0.206 55.686 55.803 0.149 0.000 0.900 47 Q CB 1.524 30.322 28.738 0.100 0.000 1.229 47 Q HN 0.670 nan 8.270 nan 0.000 0.439 48 S N 2.213 118.014 115.700 0.169 0.000 2.562 48 S HA 0.190 4.660 4.470 -0.000 0.000 0.274 48 S C 0.026 174.698 174.600 0.120 0.000 1.160 48 S CA -0.442 57.855 58.200 0.162 0.000 0.933 48 S CB 1.212 64.592 63.200 0.299 0.000 1.100 48 S HN 0.630 nan 8.310 nan 0.000 0.468 49 Q N 1.430 121.282 119.800 0.086 0.000 2.172 49 Q HA 0.079 4.419 4.340 -0.000 0.000 0.200 49 Q C 1.008 177.048 176.000 0.067 0.000 0.964 49 Q CA 0.992 56.835 55.803 0.065 0.000 0.855 49 Q CB -0.053 28.714 28.738 0.049 0.000 0.918 49 Q HN 0.802 nan 8.270 nan 0.000 0.444 50 S N -0.571 115.179 115.700 0.085 0.000 2.709 50 S HA 0.728 5.198 4.470 -0.000 0.000 0.302 50 S C -0.479 174.205 174.600 0.141 0.000 1.127 50 S CA -0.446 57.805 58.200 0.086 0.000 0.905 50 S CB 2.447 65.684 63.200 0.062 0.000 1.151 50 S HN 0.125 nan 8.310 nan 0.000 0.510 51 S N -0.105 115.669 115.700 0.124 0.000 2.535 51 S HA 0.685 5.155 4.470 -0.000 0.000 0.272 51 S C -1.463 173.198 174.600 0.102 0.000 1.149 51 S CA -0.918 57.382 58.200 0.166 0.000 0.888 51 S CB 1.521 64.809 63.200 0.147 0.000 1.110 51 S HN 1.050 nan 8.310 nan 0.000 0.463 52 K N 1.266 121.706 120.400 0.067 0.000 2.482 52 K HA 0.745 5.065 4.320 -0.000 0.000 0.251 52 K C -0.913 175.678 176.600 -0.015 0.000 0.936 52 K CA -0.681 55.628 56.287 0.037 0.000 0.791 52 K CB 1.946 34.453 32.500 0.012 0.000 1.213 52 K HN 1.007 nan 8.250 nan 0.000 0.428 53 A N 2.694 125.533 122.820 0.033 0.000 2.306 53 A HA 0.735 5.055 4.320 -0.000 0.000 0.330 53 A C -1.230 176.308 177.584 -0.075 0.000 1.146 53 A CA -0.676 51.358 52.037 -0.006 0.000 0.827 53 A CB 1.707 20.859 19.000 0.253 0.000 1.178 53 A HN 0.494 nan 8.150 nan 0.000 0.490 54 V N 2.319 122.117 119.914 -0.193 0.000 2.851 54 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 54 V C -1.365 174.447 176.094 -0.469 0.000 1.129 54 V CA -0.341 61.794 62.300 -0.275 0.000 0.932 54 V CB 2.185 33.913 31.823 -0.159 0.000 1.024 54 V HN 0.874 nan 8.190 nan 0.000 0.426 55 V N 6.130 125.681 119.914 -0.605 0.000 2.735 55 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 55 V C -0.787 174.908 176.094 -0.666 0.000 1.061 55 V CA -0.623 61.257 62.300 -0.701 0.000 0.913 55 V CB 2.050 33.315 31.823 -0.931 0.000 1.005 55 V HN 0.943 nan 8.190 nan 0.000 0.428 56 H N 1.603 120.395 119.070 -0.463 0.000 2.768 56 H HA 0.574 5.130 4.556 -0.000 0.000 0.371 56 H C -0.064 174.714 175.328 -0.917 0.000 1.151 56 H CA -0.427 55.291 56.048 -0.551 0.000 1.165 56 H CB 2.668 32.205 29.762 -0.376 0.000 1.722 56 H HN 0.867 nan 8.280 nan 0.000 0.543 57 G N 2.202 110.155 108.800 -1.411 0.000 2.370 57 G HA2 0.477 4.437 3.960 -0.000 0.000 0.317 57 G HA3 0.477 4.437 3.960 -0.000 0.000 0.317 57 G C -0.240 174.292 174.900 -0.613 0.000 1.162 57 G CA -0.518 43.674 45.100 -1.514 0.000 0.922 57 G HN 0.484 nan 8.290 nan 0.000 0.454 58 I N 2.900 123.260 120.570 -0.350 0.000 2.291 58 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 58 I C -0.278 175.763 176.117 -0.126 0.000 1.050 58 I CA -0.586 60.599 61.300 -0.192 0.000 1.245 58 I CB 1.527 39.442 38.000 -0.141 0.000 1.405 58 I HN 0.006 nan 8.210 nan 0.000 0.478 59 V N 7.758 127.618 119.914 -0.091 0.000 2.350 59 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 59 V C 0.728 176.810 176.094 -0.019 0.000 1.028 59 V CA -0.673 61.607 62.300 -0.033 0.000 0.860 59 V CB 1.009 32.832 31.823 0.001 0.000 0.990 59 V HN 0.879 nan 8.190 nan 0.000 0.453 60 M N 3.924 123.518 119.600 -0.010 0.000 2.253 60 M HA -0.253 4.227 4.480 -0.000 0.000 0.199 60 M C 1.261 177.551 176.300 -0.017 0.000 0.342 60 M CA 1.108 56.404 55.300 -0.006 0.000 0.417 60 M CB -1.587 31.015 32.600 0.003 0.000 1.338 60 M HN 1.216 nan 8.290 nan 0.000 0.920 61 G N -0.212 108.570 108.800 -0.029 0.000 2.179 61 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.260 61 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.260 61 G C -0.024 174.847 174.900 -0.049 0.000 0.977 61 G CA 0.337 45.415 45.100 -0.038 0.000 0.641 61 G HN 0.604 nan 8.290 nan 0.000 0.533 62 I N 3.118 123.659 120.570 -0.048 0.000 2.355 62 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 62 I C -1.897 174.177 176.117 -0.072 0.000 0.999 62 I CA -2.519 58.750 61.300 -0.051 0.000 1.163 62 I CB 2.056 40.040 38.000 -0.027 0.000 1.316 62 I HN -0.108 nan 8.210 nan 0.000 0.454 63 P HA 0.165 nan 4.420 nan 0.000 0.276 63 P C -0.846 176.428 177.300 -0.044 0.000 1.230 63 P CA -0.100 62.929 63.100 -0.117 0.000 0.776 63 P CB 1.661 33.242 31.700 -0.199 0.000 0.888 64 V N 5.500 125.387 119.914 -0.044 0.000 2.638 64 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 64 V C -2.360 173.753 176.094 0.032 0.000 1.052 64 V CA -2.288 60.029 62.300 0.029 0.000 0.885 64 V CB 2.126 33.984 31.823 0.059 0.000 0.999 64 V HN 0.448 nan 8.190 nan 0.000 0.424 65 P HA 0.253 nan 4.420 nan 0.000 0.271 65 P C -1.069 176.312 177.300 0.134 0.000 1.216 65 P CA -0.008 63.011 63.100 -0.136 0.000 0.771 65 P CB 0.201 31.849 31.700 -0.086 0.000 0.864 66 F N 4.228 123.991 119.950 -0.312 0.000 2.382 66 F HA 0.378 4.905 4.527 -0.000 0.000 0.361 66 F C -2.037 173.661 175.800 -0.170 0.000 1.109 66 F CA -3.107 54.788 58.000 -0.176 0.000 1.031 66 F CB 0.717 39.557 39.000 -0.267 0.000 1.234 66 F HN 0.140 nan 8.300 nan 0.000 0.445 67 P HA 0.318 nan 4.420 nan 0.000 0.271 67 P C -0.504 176.792 177.300 -0.007 0.000 1.218 67 P CA -0.055 63.041 63.100 -0.007 0.000 0.780 67 P CB 0.768 32.468 31.700 -0.000 0.000 0.901 68 I N -0.895 119.668 120.570 -0.011 0.000 2.892 68 I HA 0.516 4.685 4.170 -0.000 0.000 0.306 68 I C -1.945 174.212 176.117 0.066 0.000 1.078 68 I CA -2.874 58.454 61.300 0.048 0.000 1.032 68 I CB 1.799 39.843 38.000 0.073 0.000 1.229 68 I HN 0.098 nan 8.210 nan 0.000 0.435 69 P HA -0.101 nan 4.420 nan 0.000 0.218 69 P C -0.240 177.101 177.300 0.070 0.000 1.148 69 P CA 1.425 64.567 63.100 0.070 0.000 0.822 69 P CB 0.134 31.880 31.700 0.076 0.000 0.784 70 E N -2.012 118.248 120.200 0.099 0.000 2.291 70 E HA 0.346 4.696 4.350 -0.000 0.000 0.276 70 E C -0.226 176.458 176.600 0.140 0.000 0.896 70 E CA -0.300 56.158 56.400 0.096 0.000 0.774 70 E CB 0.659 30.409 29.700 0.083 0.000 1.227 70 E HN -0.335 nan 8.360 nan 0.000 0.413 71 S N 2.793 118.560 115.700 0.110 0.000 2.524 71 S HA 0.083 4.553 4.470 -0.000 0.000 0.215 71 S C -0.074 174.608 174.600 0.138 0.000 0.986 71 S CA -0.265 58.010 58.200 0.124 0.000 0.911 71 S CB 0.148 63.381 63.200 0.054 0.000 0.805 71 S HN 0.568 nan 8.310 nan 0.000 0.501 72 D N 1.562 122.036 120.400 0.123 0.000 2.339 72 D HA 0.291 4.931 4.640 -0.000 0.000 0.241 72 D C 1.266 177.663 176.300 0.162 0.000 1.183 72 D CA -0.127 53.941 54.000 0.114 0.000 0.859 72 D CB 1.216 42.062 40.800 0.078 0.000 1.067 72 D HN 0.189 nan 8.370 nan 0.000 0.484 73 G N 2.661 111.579 108.800 0.196 0.000 2.448 73 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 73 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 73 G C 1.592 176.592 174.900 0.166 0.000 1.127 73 G CA 0.434 45.699 45.100 0.275 0.000 0.766 73 G HN 0.650 nan 8.290 nan 0.000 0.552 74 c N -0.005 118.656 118.600 0.102 0.000 2.491 74 c HA 0.203 4.773 4.570 -0.000 0.000 0.277 74 c C 2.015 176.140 174.090 0.059 0.000 1.455 74 c CA 0.356 56.723 56.329 0.064 0.000 1.758 74 c CB -0.559 41.981 42.510 0.050 0.000 1.745 74 c HN 0.390 nan 8.230 nan 0.000 0.558 75 K N -0.051 120.389 120.400 0.067 0.000 2.478 75 K HA 0.128 4.448 4.320 -0.000 0.000 0.205 75 K C 0.478 177.097 176.600 0.031 0.000 1.033 75 K CA 0.053 56.368 56.287 0.047 0.000 1.091 75 K CB 0.469 32.998 32.500 0.048 0.000 0.844 75 K HN 0.176 nan 8.250 nan 0.000 0.507 76 S N 0.368 116.085 115.700 0.028 0.000 2.661 76 S HA 0.233 4.702 4.470 -0.000 0.000 0.245 76 S C 0.767 175.312 174.600 -0.092 0.000 1.117 76 S CA 0.062 58.216 58.200 -0.077 0.000 1.091 76 S CB 1.122 64.221 63.200 -0.168 0.000 0.887 76 S HN 0.574 nan 8.310 nan 0.000 0.491 77 G N 1.642 110.435 108.800 -0.012 0.000 2.175 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 77 G C -0.020 174.929 174.900 0.082 0.000 0.982 77 G CA -0.379 44.731 45.100 0.016 0.000 0.641 77 G HN 0.537 nan 8.290 nan 0.000 0.527 78 I N 1.130 121.760 120.570 0.100 0.000 2.336 78 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 78 I C 0.827 176.994 176.117 0.083 0.000 0.991 78 I CA -0.829 60.541 61.300 0.117 0.000 1.227 78 I CB 1.505 39.524 38.000 0.032 0.000 1.366 78 I HN 0.079 nan 8.210 nan 0.000 0.466 79 R N 6.264 126.849 120.500 0.142 0.000 2.220 79 R HA 0.383 4.723 4.340 -0.000 0.000 0.340 79 R C -1.025 175.328 176.300 0.088 0.000 1.076 79 R CA -0.356 55.809 56.100 0.108 0.000 0.920 79 R CB 0.385 30.756 30.300 0.117 0.000 1.062 79 R HN 0.689 nan 8.270 nan 0.000 0.469 80 c N 5.344 123.969 118.600 0.042 0.000 2.382 80 c HA 0.444 5.014 4.570 -0.000 0.000 0.363 80 c C -1.783 172.335 174.090 0.048 0.000 1.213 80 c CA -1.276 55.069 56.329 0.026 0.000 2.363 80 c CB 0.775 43.296 42.510 0.018 0.000 2.397 80 c HN 0.683 nan 8.230 nan 0.000 0.573 81 P HA 0.274 nan 4.420 nan 0.000 0.269 81 P C -0.582 176.752 177.300 0.057 0.000 1.209 81 P CA 0.045 63.177 63.100 0.053 0.000 0.776 81 P CB 0.269 32.006 31.700 0.062 0.000 0.876 82 I N 2.598 123.177 120.570 0.016 0.000 2.529 82 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 82 I C 0.904 177.104 176.117 0.139 0.000 1.082 82 I CA 0.005 61.279 61.300 -0.042 0.000 1.406 82 I CB 0.485 38.367 38.000 -0.196 0.000 1.405 82 I HN 0.244 nan 8.210 nan 0.000 0.548 83 E N 5.583 125.937 120.200 0.256 0.000 2.244 83 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 83 E C -0.681 176.047 176.600 0.214 0.000 0.914 83 E CA -1.060 55.462 56.400 0.203 0.000 0.794 83 E CB 1.767 31.561 29.700 0.155 0.000 1.210 83 E HN 0.348 nan 8.360 nan 0.000 0.414 84 K N 1.569 122.062 120.400 0.155 0.000 2.448 84 K HA -0.062 4.258 4.320 -0.000 0.000 0.278 84 K C -0.436 176.224 176.600 0.100 0.000 1.009 84 K CA 0.342 56.713 56.287 0.139 0.000 0.995 84 K CB 0.215 32.775 32.500 0.100 0.000 0.917 84 K HN 0.364 nan 8.250 nan 0.000 0.481 85 D N 1.427 121.886 120.400 0.098 0.000 3.079 85 D HA -0.160 4.480 4.640 -0.000 0.000 0.214 85 D C -0.799 175.496 176.300 -0.009 0.000 1.145 85 D CA 1.187 55.214 54.000 0.046 0.000 0.958 85 D CB -0.419 40.397 40.800 0.027 0.000 1.117 85 D HN 0.591 nan 8.370 nan 0.000 0.416 86 K N 0.290 120.682 120.400 -0.013 0.000 2.110 86 K HA 0.451 4.771 4.320 -0.000 0.000 0.263 86 K C 0.160 176.527 176.600 -0.387 0.000 0.975 86 K CA -0.206 55.955 56.287 -0.210 0.000 0.895 86 K CB 1.384 33.731 32.500 -0.255 0.000 1.060 86 K HN -0.156 nan 8.250 nan 0.000 0.448 87 T N 2.189 116.419 114.554 -0.541 0.000 2.829 87 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 87 T C -0.984 173.214 174.700 -0.836 0.000 0.990 87 T CA -0.376 61.411 62.100 -0.522 0.000 1.028 87 T CB 0.247 68.943 68.868 -0.287 0.000 0.951 87 T HN 0.275 nan 8.240 nan 0.000 0.460 88 Y N 1.127 121.126 120.300 -0.502 0.000 2.570 88 Y HA 0.455 5.005 4.550 -0.000 0.000 0.345 88 Y C 0.561 176.318 175.900 -0.240 0.000 1.014 88 Y CA -1.250 56.601 58.100 -0.415 0.000 1.063 88 Y CB 1.699 39.793 38.460 -0.611 0.000 1.272 88 Y HN 0.461 nan 8.280 nan 0.000 0.477 89 N N 1.727 120.489 118.700 0.104 0.000 2.569 89 N HA 0.087 4.827 4.740 -0.000 0.000 0.254 89 N C -1.809 173.831 175.510 0.217 0.000 1.004 89 N CA -0.438 52.688 53.050 0.127 0.000 0.904 89 N CB 1.254 39.760 38.487 0.032 0.000 1.165 89 N HN 0.634 nan 8.380 nan 0.000 0.513 90 Y N 2.956 123.393 120.300 0.227 0.000 2.393 90 Y HA 0.308 4.857 4.550 -0.000 0.000 0.338 90 Y C -0.668 175.283 175.900 0.084 0.000 1.029 90 Y CA -0.129 58.105 58.100 0.224 0.000 1.239 90 Y CB 0.614 39.302 38.460 0.380 0.000 1.170 90 Y HN 0.118 nan 8.280 nan 0.000 0.515 91 V N 7.637 127.245 119.914 -0.510 0.000 2.588 91 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 91 V C -0.528 175.290 176.094 -0.460 0.000 1.042 91 V CA -0.807 61.274 62.300 -0.365 0.000 0.877 91 V CB 1.632 33.361 31.823 -0.157 0.000 0.996 91 V HN 0.944 nan 8.190 nan 0.000 0.425 92 N N 3.036 121.596 118.700 -0.235 0.000 3.378 92 N HA 0.520 5.260 4.740 -0.000 0.000 0.294 92 N C -1.675 173.919 175.510 0.139 0.000 1.544 92 N CA -0.658 52.384 53.050 -0.013 0.000 0.872 92 N CB 2.560 41.158 38.487 0.184 0.000 1.670 92 N HN 0.593 nan 8.380 nan 0.000 0.551 93 K N 0.458 121.020 120.400 0.269 0.000 2.395 93 K HA 0.582 4.902 4.320 -0.000 0.000 0.247 93 K C -1.263 175.605 176.600 0.447 0.000 0.973 93 K CA -0.724 55.741 56.287 0.297 0.000 0.828 93 K CB 2.402 35.011 32.500 0.182 0.000 1.272 93 K HN 0.300 nan 8.250 nan 0.000 0.439 94 L N 3.197 124.697 121.223 0.462 0.000 2.388 94 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 94 L C -2.814 174.255 176.870 0.332 0.000 0.995 94 L CA -1.842 53.278 54.840 0.465 0.000 0.864 94 L CB 1.401 43.858 42.059 0.662 0.000 1.216 94 L HN 0.334 nan 8.230 nan 0.000 0.430 95 P HA 0.179 nan 4.420 nan 0.000 0.276 95 P C -0.952 176.395 177.300 0.079 0.000 1.230 95 P CA -0.174 62.977 63.100 0.084 0.000 0.776 95 P CB 1.100 32.805 31.700 0.009 0.000 0.888 96 V N 4.884 124.819 119.914 0.035 0.000 2.368 96 V HA 0.172 4.292 4.120 -0.000 0.000 0.266 96 V C 0.642 176.607 176.094 -0.215 0.000 1.045 96 V CA -0.145 62.185 62.300 0.051 0.000 0.899 96 V CB 0.085 31.955 31.823 0.078 0.000 1.006 96 V HN 0.453 nan 8.190 nan 0.000 0.470 97 K N 3.362 123.333 120.400 -0.714 0.000 2.095 97 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 97 K C 0.531 176.804 176.600 -0.545 0.000 0.977 97 K CA -0.850 54.975 56.287 -0.769 0.000 0.900 97 K CB 0.848 32.677 32.500 -1.118 0.000 1.060 97 K HN 0.346 nan 8.250 nan 0.000 0.449 98 N N 1.649 120.156 118.700 -0.321 0.000 2.289 98 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 98 N C 0.894 176.317 175.510 -0.144 0.000 1.016 98 N CA 1.168 54.116 53.050 -0.171 0.000 0.872 98 N CB 0.061 38.480 38.487 -0.114 0.000 0.973 98 N HN 0.496 nan 8.380 nan 0.000 0.433 99 E N -0.598 119.465 120.200 -0.229 0.000 2.347 99 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 99 E C -0.294 176.367 176.600 0.101 0.000 1.008 99 E CA 0.419 56.772 56.400 -0.077 0.000 0.852 99 E CB -0.068 29.589 29.700 -0.070 0.000 0.783 99 E HN 0.322 nan 8.360 nan 0.000 0.505 100 Y N 1.502 121.776 120.300 -0.044 0.000 2.335 100 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 100 Y C -1.842 174.082 175.900 0.039 0.000 1.094 100 Y CA -4.247 53.856 58.100 0.004 0.000 1.253 100 Y CB -0.389 38.041 38.460 -0.050 0.000 1.203 100 Y HN -0.045 nan 8.280 nan 0.000 0.508 101 P HA 0.016 nan 4.420 nan 0.000 0.269 101 P C -0.133 177.248 177.300 0.136 0.000 1.209 101 P CA -0.252 62.932 63.100 0.141 0.000 0.776 101 P CB 0.782 32.550 31.700 0.114 0.000 0.876 102 S N 2.846 118.605 115.700 0.098 0.000 4.069 102 S HA 0.382 4.852 4.470 -0.000 0.000 0.192 102 S C 0.675 175.318 174.600 0.073 0.000 1.441 102 S CA -0.509 57.742 58.200 0.086 0.000 0.994 102 S CB -1.541 61.699 63.200 0.067 0.000 1.456 102 S HN 0.470 nan 8.310 nan 0.000 0.458 103 I N -2.992 117.628 120.570 0.083 0.000 3.516 103 I HA 0.588 4.758 4.170 -0.000 0.000 0.307 103 I C -0.568 175.594 176.117 0.075 0.000 1.157 103 I CA -1.778 59.563 61.300 0.067 0.000 0.983 103 I CB 1.507 39.542 38.000 0.059 0.000 1.351 103 I HN 0.009 nan 8.210 nan 0.000 0.484 104 K N 1.610 122.046 120.400 0.060 0.000 2.368 104 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 104 K C -1.497 175.137 176.600 0.056 0.000 1.035 104 K CA -0.148 56.175 56.287 0.060 0.000 0.973 104 K CB 0.901 33.428 32.500 0.045 0.000 0.957 104 K HN 0.540 nan 8.250 nan 0.000 0.474 105 V N 4.469 124.421 119.914 0.063 0.000 2.760 105 V HA 0.233 4.353 4.120 -0.000 0.000 0.309 105 V C -0.722 175.380 176.094 0.014 0.000 1.077 105 V CA -1.055 61.266 62.300 0.034 0.000 0.910 105 V CB 2.112 33.983 31.823 0.080 0.000 1.008 105 V HN 0.560 nan 8.190 nan 0.000 0.424 106 V N 4.972 124.864 119.914 -0.036 0.000 2.383 106 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 106 V C 0.022 176.062 176.094 -0.091 0.000 1.036 106 V CA -0.446 61.839 62.300 -0.024 0.000 0.889 106 V CB 1.673 33.483 31.823 -0.020 0.000 0.985 106 V HN 0.609 nan 8.190 nan 0.000 0.459 107 V N 5.228 125.126 119.914 -0.026 0.000 2.432 107 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 107 V C 0.236 176.283 176.094 -0.077 0.000 1.043 107 V CA -0.319 61.934 62.300 -0.077 0.000 0.925 107 V CB 1.419 33.295 31.823 0.088 0.000 0.985 107 V HN 0.955 nan 8.190 nan 0.000 0.466 108 E N 5.052 125.134 120.200 -0.197 0.000 2.145 108 E HA 0.255 4.604 4.350 -0.000 0.000 0.270 108 E C -1.563 174.835 176.600 -0.336 0.000 0.906 108 E CA -0.658 55.614 56.400 -0.214 0.000 0.761 108 E CB 1.133 30.742 29.700 -0.152 0.000 1.116 108 E HN 0.683 nan 8.360 nan 0.000 0.408 109 W N 4.140 124.961 121.300 -0.798 0.000 2.632 109 W HA 0.399 5.059 4.660 -0.000 0.000 0.328 109 W C -0.908 175.274 176.519 -0.562 0.000 1.044 109 W CA -0.543 56.332 57.345 -0.783 0.000 1.225 109 W CB 1.670 30.347 29.460 -1.304 0.000 1.396 109 W HN 0.664 nan 8.180 nan 0.000 0.499 110 E N 3.163 123.333 120.200 -0.051 0.000 2.393 110 E HA 0.550 4.900 4.350 -0.000 0.000 0.273 110 E C -1.824 174.476 176.600 -0.500 0.000 0.918 110 E CA -1.237 55.019 56.400 -0.240 0.000 0.773 110 E CB 3.280 32.864 29.700 -0.194 0.000 1.275 110 E HN 0.208 nan 8.360 nan 0.000 0.451 111 L N 1.323 122.001 121.223 -0.908 0.000 2.438 111 L HA 0.469 4.809 4.340 -0.000 0.000 0.270 111 L C -0.996 175.679 176.870 -0.325 0.000 0.972 111 L CA -0.090 54.299 54.840 -0.753 0.000 0.831 111 L CB 2.043 43.286 42.059 -1.361 0.000 1.273 111 L HN 0.733 nan 8.230 nan 0.000 0.405 112 T N -0.192 114.285 114.554 -0.127 0.000 2.932 112 T HA 0.767 5.117 4.350 -0.000 0.000 0.289 112 T C -0.483 174.187 174.700 -0.049 0.000 1.039 112 T CA -0.723 61.300 62.100 -0.129 0.000 1.024 112 T CB 1.753 70.540 68.868 -0.135 0.000 1.090 112 T HN 0.615 nan 8.240 nan 0.000 0.496 113 D N -0.055 120.159 120.400 -0.310 0.000 2.567 113 D HA 0.266 4.906 4.640 -0.000 0.000 0.275 113 D C 0.491 176.737 176.300 -0.089 0.000 1.195 113 D CA -0.647 53.215 54.000 -0.230 0.000 1.087 113 D CB -0.015 40.373 40.800 -0.688 0.000 1.165 113 D HN 0.360 nan 8.370 nan 0.000 0.609 114 D N -0.713 119.664 120.400 -0.038 0.000 2.182 114 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 114 D C 0.995 177.271 176.300 -0.040 0.000 0.986 114 D CA 1.209 55.199 54.000 -0.016 0.000 0.847 114 D CB 0.011 40.815 40.800 0.007 0.000 0.942 114 D HN 0.440 nan 8.370 nan 0.000 0.467 115 K N 0.316 120.674 120.400 -0.069 0.000 2.469 115 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 115 K C 0.236 176.784 176.600 -0.087 0.000 1.028 115 K CA -0.190 56.057 56.287 -0.065 0.000 1.170 115 K CB 0.212 32.679 32.500 -0.056 0.000 0.874 115 K HN -0.105 nan 8.250 nan 0.000 0.507 116 N N 2.107 120.747 118.700 -0.099 0.000 2.741 116 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 116 N C -1.124 174.302 175.510 -0.140 0.000 1.112 116 N CA 0.870 53.856 53.050 -0.107 0.000 0.750 116 N CB -0.887 37.549 38.487 -0.085 0.000 1.119 116 N HN 0.370 nan 8.380 nan 0.000 0.561 117 Q N 0.109 119.805 119.800 -0.174 0.000 2.222 117 Q HA 0.331 4.671 4.340 -0.000 0.000 0.252 117 Q C -0.127 175.741 176.000 -0.220 0.000 0.926 117 Q CA -0.727 54.975 55.803 -0.168 0.000 0.899 117 Q CB 1.034 29.716 28.738 -0.093 0.000 1.250 117 Q HN 0.207 nan 8.270 nan 0.000 0.441 118 R N 1.792 122.221 120.500 -0.119 0.000 2.343 118 R HA 0.052 4.391 4.340 -0.000 0.000 0.326 118 R C 0.207 176.480 176.300 -0.045 0.000 1.055 118 R CA -0.050 55.992 56.100 -0.097 0.000 0.961 118 R CB 0.222 30.513 30.300 -0.015 0.000 0.978 118 R HN 0.608 nan 8.270 nan 0.000 0.443 119 F N 2.621 122.485 119.950 -0.144 0.000 2.113 119 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 119 F C 0.890 176.660 175.800 -0.049 0.000 1.103 119 F CA 1.254 59.184 58.000 -0.117 0.000 1.248 119 F CB 0.039 38.820 39.000 -0.366 0.000 0.999 119 F HN 0.423 nan 8.300 nan 0.000 0.475 120 F N -2.756 117.199 119.950 0.009 0.000 2.654 120 F HA 0.552 5.078 4.527 -0.000 0.000 0.308 120 F C -1.354 174.438 175.800 -0.015 0.000 1.108 120 F CA -2.533 55.463 58.000 -0.008 0.000 0.957 120 F CB 1.010 39.949 39.000 -0.102 0.000 1.309 120 F HN -0.293 nan 8.300 nan 0.000 0.446 121 c N 5.035 123.871 118.600 0.394 0.000 2.599 121 c HA 0.781 5.351 4.570 -0.000 0.000 0.354 121 c C -1.670 172.592 174.090 0.286 0.000 1.092 121 c CA -0.351 56.105 56.329 0.211 0.000 1.280 121 c CB -0.014 42.562 42.510 0.110 0.000 1.829 121 c HN 1.082 nan 8.230 nan 0.000 0.454 122 W N 4.630 126.034 121.300 0.174 0.000 3.033 122 W HA 0.688 5.348 4.660 -0.000 0.000 0.336 122 W C -1.494 175.106 176.519 0.134 0.000 1.173 122 W CA -0.847 56.562 57.345 0.106 0.000 1.185 122 W CB 0.992 30.332 29.460 -0.200 0.000 1.425 122 W HN 0.567 nan 8.180 nan 0.000 0.536 123 Q N 2.587 122.687 119.800 0.500 0.000 2.356 123 Q HA 0.677 5.016 4.340 -0.000 0.000 0.270 123 Q C -0.511 175.737 176.000 0.413 0.000 1.058 123 Q CA -0.861 55.146 55.803 0.339 0.000 0.802 123 Q CB 3.464 32.306 28.738 0.175 0.000 1.303 123 Q HN 0.538 nan 8.270 nan 0.000 0.444 124 I N -1.446 119.332 120.570 0.346 0.000 2.894 124 I HA 0.724 4.894 4.170 -0.000 0.000 0.302 124 I C -2.873 173.335 176.117 0.152 0.000 1.188 124 I CA -2.808 58.644 61.300 0.252 0.000 1.014 124 I CB 2.817 40.970 38.000 0.256 0.000 1.242 124 I HN 0.356 nan 8.210 nan 0.000 0.430 125 P HA 0.471 nan 4.420 nan 0.000 0.288 125 P C -0.993 176.351 177.300 0.073 0.000 1.267 125 P CA -0.222 62.923 63.100 0.075 0.000 0.815 125 P CB 1.771 33.507 31.700 0.060 0.000 0.989 126 I N -1.517 119.103 120.570 0.083 0.000 2.828 126 I HA 0.579 4.749 4.170 -0.000 0.000 0.302 126 I C -0.855 175.336 176.117 0.124 0.000 1.101 126 I CA -1.345 60.020 61.300 0.109 0.000 1.031 126 I CB 2.979 41.063 38.000 0.139 0.000 1.231 126 I HN 0.119 nan 8.210 nan 0.000 0.427 127 E N 3.790 124.071 120.200 0.135 0.000 2.129 127 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 127 E C -1.124 175.546 176.600 0.118 0.000 0.900 127 E CA -0.853 55.609 56.400 0.104 0.000 0.755 127 E CB 2.431 32.172 29.700 0.068 0.000 1.117 127 E HN 0.440 nan 8.360 nan 0.000 0.410 128 V N 4.100 124.089 119.914 0.125 0.000 2.455 128 V HA 0.048 4.168 4.120 -0.000 0.000 0.273 128 V C 0.119 176.242 176.094 0.049 0.000 1.045 128 V CA -0.005 62.371 62.300 0.128 0.000 0.976 128 V CB 0.514 32.448 31.823 0.184 0.000 0.993 128 V HN 0.650 nan 8.190 nan 0.000 0.475 129 E N 3.421 123.600 120.200 -0.035 0.000 2.175 129 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 129 E C 0.120 176.734 176.600 0.023 0.000 0.969 129 E CA -0.530 55.803 56.400 -0.112 0.000 0.796 129 E CB 1.870 31.260 29.700 -0.516 0.000 1.104 129 E HN 0.798 nan 8.360 nan 0.000 0.395 130 A N 0.000 122.875 122.820 0.091 0.000 2.254 130 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 130 A CA 0.000 52.111 52.037 0.123 0.000 0.836 130 A CB 0.000 19.050 19.000 0.084 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486