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 3o9x_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMKCPVCHQG EMVSGIKDIP YTFRGRKTVL KGIHGLYCVH CEESIMNKEE DATA SEQUENCE SDAFMAQVKA FRASVNAETV APEFIVKVRK KLSLTQKEAS EIFGGGVNAF DATA SEQUENCE SRYEKGNAQP HPSTIKLLRV LDKHPELLNE IR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.334 175.328 0.010 0.000 0.993 0 H CA 0.000 56.054 56.048 0.009 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 2.076 121.717 119.600 0.068 0.000 2.269 1 M HA 0.058 4.544 4.480 0.010 0.000 0.350 1 M C 0.465 176.800 176.300 0.057 0.000 1.429 1 M CA 0.324 55.654 55.300 0.050 0.000 1.063 1 M CB 0.521 33.132 32.600 0.018 0.000 1.841 1 M HN 0.127 nan 8.290 nan 0.000 0.455 2 K N 4.433 124.869 120.400 0.059 0.000 2.295 2 K HA 0.103 4.428 4.320 0.010 0.000 0.270 2 K C -0.921 175.722 176.600 0.070 0.000 1.011 2 K CA -0.302 56.025 56.287 0.067 0.000 0.953 2 K CB 0.735 33.275 32.500 0.065 0.000 0.956 2 K HN 0.816 nan 8.250 nan 0.000 0.477 3 C N 7.927 127.267 119.300 0.067 0.000 2.601 3 C HA 0.154 4.619 4.460 0.010 0.000 0.405 3 C C -1.147 173.889 174.990 0.077 0.000 1.441 3 C CA -1.534 57.511 59.018 0.045 0.000 1.555 3 C CB -0.347 27.405 27.740 0.019 0.000 2.450 3 C HN 0.747 nan 8.230 nan 0.000 0.614 4 P HA -0.046 nan 4.420 nan 0.000 0.239 4 P C 1.100 178.378 177.300 -0.037 0.000 1.184 4 P CA 1.058 64.225 63.100 0.112 0.000 0.760 4 P CB 0.146 31.883 31.700 0.062 0.000 0.884 5 V N 0.294 120.099 119.914 -0.181 0.000 2.602 5 V HA -0.071 4.054 4.120 0.010 0.000 0.235 5 V C 2.823 178.608 176.094 -0.515 0.000 1.087 5 V CA 1.733 63.870 62.300 -0.271 0.000 1.117 5 V CB -0.831 30.921 31.823 -0.118 0.000 0.820 5 V HN 0.243 nan 8.190 nan 0.000 0.490 6 C N -1.268 117.816 119.300 -0.360 0.000 2.634 6 C HA 0.212 4.677 4.460 0.010 0.000 0.268 6 C C 1.489 176.284 174.990 -0.325 0.000 1.322 6 C CA 0.120 58.936 59.018 -0.337 0.000 1.737 6 C CB -1.082 26.538 27.740 -0.199 0.000 1.976 6 C HN 0.754 nan 8.230 nan 0.000 0.547 7 H N 0.530 119.557 119.070 -0.073 0.000 3.179 7 H HA -0.202 4.360 4.556 0.009 0.000 0.250 7 H C 1.021 176.291 175.328 -0.097 0.000 1.142 7 H CA 1.879 57.888 56.048 -0.066 0.000 1.165 7 H CB -2.147 27.582 29.762 -0.055 0.000 1.253 7 H HN 0.749 nan 8.280 nan 0.000 0.325 8 Q N -0.466 119.276 119.800 -0.097 0.000 2.214 8 Q HA 0.344 4.689 4.340 0.010 0.000 0.229 8 Q C 1.274 177.237 176.000 -0.062 0.000 0.835 8 Q CA 0.583 56.276 55.803 -0.183 0.000 0.953 8 Q CB 1.719 30.112 28.738 -0.576 0.000 1.131 8 Q HN 0.384 nan 8.270 nan 0.000 0.501 9 G N 0.262 109.069 108.800 0.012 0.000 2.533 9 G HA2 0.431 4.397 3.960 0.010 0.000 0.304 9 G HA3 0.431 4.397 3.960 0.010 0.000 0.304 9 G C -1.540 173.407 174.900 0.077 0.000 1.263 9 G CA -0.406 44.752 45.100 0.097 0.000 0.964 9 G HN -0.034 nan 8.290 nan 0.000 0.479 10 E N 0.247 120.498 120.200 0.085 0.000 2.283 10 E HA 0.330 4.686 4.350 0.010 0.000 0.271 10 E C -0.029 176.617 176.600 0.077 0.000 1.031 10 E CA -0.752 55.699 56.400 0.084 0.000 0.868 10 E CB 0.722 30.485 29.700 0.105 0.000 1.094 10 E HN 0.174 nan 8.360 nan 0.000 0.401 11 M N 3.107 122.742 119.600 0.058 0.000 2.143 11 M HA 0.226 4.712 4.480 0.010 0.000 0.348 11 M C -0.895 175.425 176.300 0.032 0.000 1.375 11 M CA -0.370 54.950 55.300 0.035 0.000 1.124 11 M CB 0.436 33.035 32.600 -0.002 0.000 1.669 11 M HN 0.163 nan 8.290 nan 0.000 0.469 12 V N 3.173 123.121 119.914 0.056 0.000 2.487 12 V HA 0.357 4.483 4.120 0.010 0.000 0.298 12 V C 0.227 176.367 176.094 0.075 0.000 1.028 12 V CA -0.986 61.349 62.300 0.058 0.000 0.860 12 V CB 2.059 33.928 31.823 0.077 0.000 0.991 12 V HN 0.958 nan 8.190 nan 0.000 0.427 13 S N 3.614 119.341 115.700 0.044 0.000 2.516 13 S HA 0.702 5.178 4.470 0.010 0.000 0.282 13 S C 0.358 175.031 174.600 0.121 0.000 1.286 13 S CA 0.360 58.599 58.200 0.066 0.000 1.066 13 S CB 1.043 64.266 63.200 0.039 0.000 0.884 13 S HN 1.442 nan 8.310 nan 0.000 0.491 14 G N 1.992 110.907 108.800 0.192 0.000 2.510 14 G HA2 0.535 4.500 3.960 0.010 0.000 0.277 14 G HA3 0.535 4.500 3.960 0.010 0.000 0.277 14 G C -1.162 173.815 174.900 0.128 0.000 1.223 14 G CA -0.440 44.744 45.100 0.140 0.000 0.887 14 G HN 1.326 nan 8.290 nan 0.000 0.485 15 I N -2.514 118.030 120.570 -0.044 0.000 2.828 15 I HA 0.916 5.092 4.170 0.010 0.000 0.302 15 I C -1.188 174.768 176.117 -0.269 0.000 1.101 15 I CA -1.091 60.115 61.300 -0.158 0.000 1.031 15 I CB 2.637 40.424 38.000 -0.356 0.000 1.231 15 I HN 0.490 nan 8.210 nan 0.000 0.427 16 K N 2.309 122.551 120.400 -0.263 0.000 2.501 16 K HA 0.363 4.688 4.320 0.010 0.000 0.252 16 K C -1.713 174.806 176.600 -0.135 0.000 0.934 16 K CA -0.676 55.402 56.287 -0.348 0.000 0.797 16 K CB 1.996 34.060 32.500 -0.727 0.000 1.270 16 K HN 0.616 nan 8.250 nan 0.000 0.431 17 D N 3.306 123.640 120.400 -0.109 0.000 2.348 17 D HA 0.182 4.828 4.640 0.010 0.000 0.253 17 D C -0.221 176.070 176.300 -0.014 0.000 1.161 17 D CA 0.075 54.050 54.000 -0.042 0.000 0.876 17 D CB 0.680 41.453 40.800 -0.046 0.000 1.160 17 D HN 0.270 nan 8.370 nan 0.000 0.459 18 I N 4.501 125.104 120.570 0.056 0.000 2.354 18 I HA 0.234 4.410 4.170 0.010 0.000 0.286 18 I C -2.257 173.927 176.117 0.112 0.000 1.007 18 I CA -2.395 58.974 61.300 0.115 0.000 1.167 18 I CB 1.153 39.313 38.000 0.268 0.000 1.320 18 I HN -0.069 nan 8.210 nan 0.000 0.458 19 P HA 0.152 nan 4.420 nan 0.000 0.269 19 P C -1.260 176.136 177.300 0.159 0.000 1.209 19 P CA 0.278 63.417 63.100 0.066 0.000 0.776 19 P CB 0.496 32.218 31.700 0.037 0.000 0.876 20 Y N 0.491 120.754 120.300 -0.062 0.000 2.479 20 Y HA 0.474 5.037 4.550 0.021 0.000 0.338 20 Y C -1.136 174.777 175.900 0.021 0.000 1.055 20 Y CA -0.245 57.839 58.100 -0.027 0.000 1.023 20 Y CB 1.701 40.097 38.460 -0.106 0.000 1.287 20 Y HN 0.221 nan 8.280 nan 0.000 0.447 21 T N 6.388 120.697 114.554 -0.408 0.000 2.886 21 T HA 0.548 4.904 4.350 0.010 0.000 0.292 21 T C -2.082 172.574 174.700 -0.073 0.000 1.012 21 T CA -0.451 61.594 62.100 -0.092 0.000 0.982 21 T CB 1.050 69.876 68.868 -0.070 0.000 1.018 21 T HN 0.408 nan 8.240 nan 0.000 0.451 22 F N 3.262 123.245 119.950 0.055 0.000 2.573 22 F HA 0.466 5.003 4.527 0.016 0.000 0.316 22 F C 0.496 176.281 175.800 -0.025 0.000 1.148 22 F CA -1.200 56.801 58.000 0.001 0.000 0.940 22 F CB 1.135 40.190 39.000 0.091 0.000 1.214 22 F HN 0.640 nan 8.300 nan 0.000 0.448 23 R N 3.932 123.998 120.500 -0.723 0.000 3.502 23 R HA -0.215 4.130 4.340 0.010 0.000 0.266 23 R C 1.017 177.142 176.300 -0.291 0.000 1.077 23 R CA 1.015 56.740 56.100 -0.625 0.000 0.718 23 R CB -1.982 27.781 30.300 -0.896 0.000 1.120 23 R HN 1.618 nan 8.270 nan 0.000 0.457 24 G N -0.650 108.053 108.800 -0.162 0.000 2.199 24 G HA2 -0.369 3.596 3.960 0.010 0.000 0.254 24 G HA3 -0.369 3.596 3.960 0.010 0.000 0.254 24 G C 0.137 175.032 174.900 -0.009 0.000 0.982 24 G CA 0.499 45.553 45.100 -0.077 0.000 0.632 24 G HN 0.324 nan 8.290 nan 0.000 0.529 25 R N 1.193 121.714 120.500 0.034 0.000 2.297 25 R HA 0.661 5.007 4.340 0.010 0.000 0.308 25 R C 0.427 176.931 176.300 0.340 0.000 1.029 25 R CA 0.773 56.974 56.100 0.168 0.000 0.929 25 R CB 0.958 31.351 30.300 0.154 0.000 1.046 25 R HN 0.621 nan 8.270 nan 0.000 0.461 26 K N 0.736 121.280 120.400 0.240 0.000 2.164 26 K HA 0.683 5.009 4.320 0.010 0.000 0.258 26 K C -0.269 176.368 176.600 0.062 0.000 0.951 26 K CA -0.631 55.741 56.287 0.142 0.000 0.844 26 K CB 2.052 34.586 32.500 0.056 0.000 1.099 26 K HN 0.593 nan 8.250 nan 0.000 0.435 27 T N -0.386 114.073 114.554 -0.159 0.000 2.812 27 T HA 0.652 5.007 4.350 0.010 0.000 0.294 27 T C -1.620 172.965 174.700 -0.191 0.000 1.159 27 T CA -0.322 61.601 62.100 -0.295 0.000 1.008 27 T CB 1.708 70.059 68.868 -0.861 0.000 1.289 27 T HN 0.500 nan 8.240 nan 0.000 0.514 28 V N 3.376 123.200 119.914 -0.150 0.000 2.443 28 V HA 0.478 4.604 4.120 0.010 0.000 0.293 28 V C -0.397 175.643 176.094 -0.090 0.000 1.021 28 V CA -0.808 61.444 62.300 -0.081 0.000 0.848 28 V CB 1.391 33.187 31.823 -0.045 0.000 0.998 28 V HN 0.705 nan 8.190 nan 0.000 0.424 29 L N 5.305 126.491 121.223 -0.061 0.000 2.283 29 L HA 0.461 4.806 4.340 0.010 0.000 0.287 29 L C 0.254 177.138 176.870 0.023 0.000 1.073 29 L CA -0.226 54.590 54.840 -0.040 0.000 0.822 29 L CB 0.312 42.343 42.059 -0.048 0.000 1.186 29 L HN 0.560 nan 8.230 nan 0.000 0.436 30 K N 1.874 122.277 120.400 0.006 0.000 2.110 30 K HA 0.528 4.854 4.320 0.010 0.000 0.263 30 K C 0.874 177.482 176.600 0.013 0.000 0.975 30 K CA -0.262 56.026 56.287 0.002 0.000 0.895 30 K CB 1.515 34.009 32.500 -0.011 0.000 1.060 30 K HN 0.724 nan 8.250 nan 0.000 0.448 31 G N 2.286 111.074 108.800 -0.020 0.000 2.273 31 G HA2 -0.213 3.753 3.960 0.010 0.000 0.280 31 G HA3 -0.213 3.753 3.960 0.010 0.000 0.280 31 G C 0.000 174.874 174.900 -0.043 0.000 1.047 31 G CA -0.437 44.629 45.100 -0.057 0.000 0.869 31 G HN 0.414 nan 8.290 nan 0.000 0.502 32 I N 1.902 122.488 120.570 0.026 0.000 2.505 32 I HA 0.125 4.301 4.170 0.010 0.000 0.287 32 I C 1.090 177.280 176.117 0.122 0.000 1.104 32 I CA -0.441 60.934 61.300 0.126 0.000 1.387 32 I CB -0.254 37.866 38.000 0.200 0.000 1.404 32 I HN 0.182 nan 8.210 nan 0.000 0.528 33 H N 4.832 123.979 119.070 0.127 0.000 2.732 33 H HA 0.515 5.078 4.556 0.010 0.000 0.351 33 H C 0.656 175.997 175.328 0.022 0.000 1.090 33 H CA 0.302 56.414 56.048 0.107 0.000 1.431 33 H CB 1.451 31.243 29.762 0.050 0.000 1.447 33 H HN 0.847 nan 8.280 nan 0.000 0.582 34 G N 1.677 110.504 108.800 0.044 0.000 2.342 34 G HA2 0.271 4.237 3.960 0.010 0.000 0.297 34 G HA3 0.271 4.237 3.960 0.010 0.000 0.297 34 G C -1.596 173.042 174.900 -0.436 0.000 1.313 34 G CA -0.917 43.980 45.100 -0.339 0.000 0.830 34 G HN 0.459 nan 8.290 nan 0.000 0.506 35 L N 0.549 121.480 121.223 -0.486 0.000 2.276 35 L HA 0.564 4.910 4.340 0.010 0.000 0.286 35 L C -0.976 175.585 176.870 -0.515 0.000 1.061 35 L CA -0.656 53.987 54.840 -0.329 0.000 0.807 35 L CB 0.982 42.933 42.059 -0.179 0.000 1.177 35 L HN 0.499 nan 8.230 nan 0.000 0.429 36 Y N 1.524 121.814 120.300 -0.018 0.000 2.446 36 Y HA 0.294 4.851 4.550 0.012 0.000 0.345 36 Y C 0.178 176.078 175.900 -0.001 0.000 0.984 36 Y CA -0.628 57.460 58.100 -0.019 0.000 1.058 36 Y CB 1.734 40.177 38.460 -0.027 0.000 1.220 36 Y HN 0.498 nan 8.280 nan 0.000 0.455 37 C N 3.091 122.485 119.300 0.157 0.000 2.593 37 C HA 0.223 4.689 4.460 0.010 0.000 0.409 37 C C 1.733 176.795 174.990 0.121 0.000 1.304 37 C CA -0.155 58.932 59.018 0.114 0.000 2.007 37 C CB -0.403 27.393 27.740 0.094 0.000 2.614 37 C HN 0.882 nan 8.230 nan 0.000 0.585 38 V N 5.081 125.062 119.914 0.111 0.000 2.490 38 V HA -0.142 3.984 4.120 0.010 0.000 0.250 38 V C 2.312 178.458 176.094 0.086 0.000 1.061 38 V CA 2.343 64.696 62.300 0.089 0.000 1.064 38 V CB -1.033 30.844 31.823 0.089 0.000 0.670 38 V HN 0.969 nan 8.190 nan 0.000 0.461 39 H N -0.674 118.411 119.070 0.025 0.000 2.406 39 H HA 0.050 4.612 4.556 0.009 0.000 0.304 39 H C 1.336 176.669 175.328 0.008 0.000 1.042 39 H CA 1.639 57.695 56.048 0.014 0.000 1.360 39 H CB 0.684 30.454 29.762 0.013 0.000 1.448 39 H HN 0.608 nan 8.280 nan 0.000 0.553 40 C N -0.005 119.413 119.300 0.197 0.000 3.018 40 C HA 0.472 4.938 4.460 0.010 0.000 0.393 40 C C 1.478 176.512 174.990 0.075 0.000 2.195 40 C CA -0.666 58.428 59.018 0.126 0.000 1.696 40 C CB 1.561 29.392 27.740 0.153 0.000 2.455 40 C HN 0.337 nan 8.230 nan 0.000 0.478 41 E N 0.303 120.538 120.200 0.059 0.000 2.489 41 E HA 0.077 4.433 4.350 0.010 0.000 0.193 41 E C 0.185 176.830 176.600 0.075 0.000 1.057 41 E CA 0.289 56.725 56.400 0.060 0.000 0.866 41 E CB -0.389 29.335 29.700 0.041 0.000 0.916 41 E HN 0.743 nan 8.360 nan 0.000 0.500 42 E N 2.210 122.444 120.200 0.056 0.000 2.558 42 E HA -0.010 4.346 4.350 0.010 0.000 0.255 42 E C -0.482 176.139 176.600 0.034 0.000 0.968 42 E CA -0.057 56.360 56.400 0.029 0.000 0.939 42 E CB 0.355 30.060 29.700 0.008 0.000 0.921 42 E HN -0.007 nan 8.360 nan 0.000 0.477 43 S N 4.053 119.738 115.700 -0.025 0.000 2.568 43 S HA 0.724 5.200 4.470 0.010 0.000 0.293 43 S C -0.472 174.006 174.600 -0.203 0.000 1.089 43 S CA -0.988 57.114 58.200 -0.164 0.000 0.945 43 S CB 0.898 63.986 63.200 -0.186 0.000 1.077 43 S HN 0.446 nan 8.310 nan 0.000 0.485 44 I N 2.320 122.718 120.570 -0.287 0.000 2.497 44 I HA 0.338 4.514 4.170 0.010 0.000 0.284 44 I C -0.627 175.350 176.117 -0.233 0.000 1.060 44 I CA -0.453 60.726 61.300 -0.202 0.000 1.071 44 I CB 1.769 39.689 38.000 -0.134 0.000 1.216 44 I HN 0.531 nan 8.210 nan 0.000 0.442 45 M N 5.241 124.727 119.600 -0.190 0.000 2.404 45 M HA 0.396 4.882 4.480 0.010 0.000 0.338 45 M C -0.021 176.225 176.300 -0.090 0.000 1.150 45 M CA -0.826 54.382 55.300 -0.153 0.000 1.016 45 M CB 1.648 34.156 32.600 -0.153 0.000 1.672 45 M HN 0.560 nan 8.290 nan 0.000 0.448 46 N N 2.027 120.687 118.700 -0.067 0.000 2.285 46 N HA 0.245 4.991 4.740 0.010 0.000 0.262 46 N C 0.756 176.250 175.510 -0.028 0.000 1.299 46 N CA 0.193 53.217 53.050 -0.044 0.000 0.930 46 N CB 0.066 38.530 38.487 -0.039 0.000 1.157 46 N HN 0.607 nan 8.380 nan 0.000 0.532 47 K N -0.545 119.844 120.400 -0.019 0.000 2.026 47 K HA -0.159 4.167 4.320 0.010 0.000 0.208 47 K C 1.798 178.398 176.600 0.000 0.000 1.048 47 K CA 1.789 58.071 56.287 -0.008 0.000 0.929 47 K CB -1.409 31.087 32.500 -0.008 0.000 0.713 47 K HN 0.789 nan 8.250 nan 0.000 0.439 48 E N 0.548 120.744 120.200 -0.006 0.000 2.097 48 E HA -0.254 4.102 4.350 0.010 0.000 0.196 48 E C 2.004 178.613 176.600 0.015 0.000 1.000 48 E CA 1.902 58.301 56.400 -0.001 0.000 0.804 48 E CB -0.061 29.629 29.700 -0.016 0.000 0.740 48 E HN 0.761 nan 8.360 nan 0.000 0.454 49 E N -0.117 120.090 120.200 0.012 0.000 2.072 49 E HA -0.086 4.270 4.350 0.010 0.000 0.190 49 E C 2.323 178.963 176.600 0.067 0.000 0.982 49 E CA 0.981 57.404 56.400 0.038 0.000 0.803 49 E CB -0.002 29.703 29.700 0.009 0.000 0.755 49 E HN 0.090 nan 8.360 nan 0.000 0.453 50 S N 0.941 116.663 115.700 0.037 0.000 2.359 50 S HA -0.175 4.301 4.470 0.010 0.000 0.224 50 S C 1.454 176.123 174.600 0.115 0.000 1.035 50 S CA 1.432 59.674 58.200 0.071 0.000 1.018 50 S CB -0.271 62.947 63.200 0.030 0.000 0.876 50 S HN 0.238 nan 8.310 nan 0.000 0.448 51 D N 1.588 122.028 120.400 0.066 0.000 2.097 51 D HA -0.031 4.614 4.640 0.010 0.000 0.195 51 D C 2.174 178.505 176.300 0.052 0.000 0.989 51 D CA 1.309 55.337 54.000 0.048 0.000 0.827 51 D CB -0.645 40.169 40.800 0.024 0.000 0.966 51 D HN 0.367 nan 8.370 nan 0.000 0.456 52 A N 0.362 123.222 122.820 0.066 0.000 1.908 52 A HA -0.207 4.119 4.320 0.010 0.000 0.218 52 A C 2.164 179.795 177.584 0.079 0.000 1.181 52 A CA 1.357 53.433 52.037 0.064 0.000 0.627 52 A CB -1.054 17.992 19.000 0.078 0.000 0.818 52 A HN 0.273 nan 8.150 nan 0.000 0.445 53 F N 0.235 120.174 119.950 -0.020 0.000 2.084 53 F HA -0.142 4.375 4.527 -0.018 0.000 0.296 53 F C 2.351 178.109 175.800 -0.070 0.000 1.111 53 F CA 2.129 60.106 58.000 -0.038 0.000 1.224 53 F CB -0.327 38.658 39.000 -0.024 0.000 0.991 53 F HN 0.151 nan 8.300 nan 0.000 0.471 54 M N 0.067 119.674 119.600 0.011 0.000 2.213 54 M HA -0.171 4.315 4.480 0.010 0.000 0.263 54 M C 2.383 178.581 176.300 -0.170 0.000 1.062 54 M CA 1.560 56.794 55.300 -0.110 0.000 1.105 54 M CB -0.807 31.805 32.600 0.020 0.000 1.385 54 M HN 0.323 nan 8.290 nan 0.000 0.417 55 A N 0.018 122.774 122.820 -0.107 0.000 1.933 55 A HA -0.189 4.137 4.320 0.010 0.000 0.218 55 A C 2.054 179.555 177.584 -0.138 0.000 1.175 55 A CA 1.439 53.418 52.037 -0.096 0.000 0.628 55 A CB -0.589 18.383 19.000 -0.048 0.000 0.814 55 A HN 0.540 nan 8.150 nan 0.000 0.444 56 Q N -0.611 119.070 119.800 -0.197 0.000 2.046 56 Q HA -0.106 4.240 4.340 0.010 0.000 0.200 56 Q C 2.198 178.016 176.000 -0.304 0.000 0.975 56 Q CA 1.583 57.251 55.803 -0.225 0.000 0.836 56 Q CB -0.310 28.273 28.738 -0.258 0.000 0.896 56 Q HN 0.482 nan 8.270 nan 0.000 0.428 57 V N 1.493 121.086 119.914 -0.535 0.000 2.287 57 V HA -0.301 3.825 4.120 0.010 0.000 0.248 57 V C 2.331 178.246 176.094 -0.299 0.000 1.053 57 V CA 1.964 63.902 62.300 -0.602 0.000 1.027 57 V CB -0.507 30.807 31.823 -0.849 0.000 0.646 57 V HN 0.342 nan 8.190 nan 0.000 0.447 58 K N -0.039 120.222 120.400 -0.231 0.000 2.057 58 K HA -0.174 4.152 4.320 0.010 0.000 0.207 58 K C 2.184 178.718 176.600 -0.110 0.000 1.049 58 K CA 1.518 57.711 56.287 -0.157 0.000 0.931 58 K CB -0.292 32.139 32.500 -0.116 0.000 0.714 58 K HN 0.435 nan 8.250 nan 0.000 0.440 59 A N 0.815 123.587 122.820 -0.080 0.000 1.902 59 A HA -0.173 4.153 4.320 0.010 0.000 0.217 59 A C 1.970 179.567 177.584 0.021 0.000 1.181 59 A CA 1.351 53.371 52.037 -0.029 0.000 0.623 59 A CB -0.777 18.212 19.000 -0.019 0.000 0.818 59 A HN 0.517 nan 8.150 nan 0.000 0.443 60 F N 0.891 120.772 119.950 -0.115 0.000 2.113 60 F HA -0.131 4.400 4.527 0.006 0.000 0.297 60 F C 2.330 178.132 175.800 0.002 0.000 1.103 60 F CA 1.781 59.754 58.000 -0.046 0.000 1.248 60 F CB -0.379 38.593 39.000 -0.048 0.000 0.999 60 F HN 0.132 nan 8.300 nan 0.000 0.475 61 R N 0.319 120.693 120.500 -0.210 0.000 2.081 61 R HA -0.120 4.226 4.340 0.010 0.000 0.235 61 R C 2.477 178.655 176.300 -0.204 0.000 1.131 61 R CA 1.365 57.225 56.100 -0.400 0.000 0.960 61 R CB -0.991 28.894 30.300 -0.693 0.000 0.856 61 R HN 0.387 nan 8.270 nan 0.000 0.436 62 A N 1.116 123.851 122.820 -0.142 0.000 1.933 62 A HA -0.191 4.135 4.320 0.010 0.000 0.218 62 A C 2.226 179.775 177.584 -0.058 0.000 1.175 62 A CA 1.929 53.925 52.037 -0.068 0.000 0.628 62 A CB -0.540 18.431 19.000 -0.049 0.000 0.814 62 A HN 0.450 nan 8.150 nan 0.000 0.444 63 S N -0.567 115.081 115.700 -0.087 0.000 2.406 63 S HA -0.067 4.409 4.470 0.010 0.000 0.228 63 S C 1.713 176.249 174.600 -0.106 0.000 1.020 63 S CA 1.142 59.300 58.200 -0.069 0.000 0.965 63 S CB -0.751 62.433 63.200 -0.026 0.000 0.798 63 S HN 0.225 nan 8.310 nan 0.000 0.488 64 V N 3.385 123.178 119.914 -0.203 0.000 2.295 64 V HA -0.167 3.959 4.120 0.010 0.000 0.246 64 V C 2.532 178.594 176.094 -0.053 0.000 1.049 64 V CA 1.967 64.168 62.300 -0.165 0.000 1.024 64 V CB -0.978 30.726 31.823 -0.200 0.000 0.648 64 V HN 0.494 nan 8.190 nan 0.000 0.447 65 N N 0.653 119.367 118.700 0.024 0.000 2.223 65 N HA -0.101 4.645 4.740 0.010 0.000 0.185 65 N C 1.744 177.242 175.510 -0.019 0.000 1.016 65 N CA 1.569 54.635 53.050 0.026 0.000 0.863 65 N CB -0.382 38.155 38.487 0.082 0.000 0.983 65 N HN 0.504 nan 8.380 nan 0.000 0.429 66 A N 1.005 123.811 122.820 -0.022 0.000 2.209 66 A HA -0.059 4.267 4.320 0.010 0.000 0.212 66 A C 1.896 179.457 177.584 -0.038 0.000 1.158 66 A CA 0.681 52.704 52.037 -0.024 0.000 0.742 66 A CB -0.263 18.728 19.000 -0.015 0.000 0.790 66 A HN 0.314 nan 8.150 nan 0.000 0.472 67 E N -0.477 119.694 120.200 -0.048 0.000 2.152 67 E HA -0.119 4.237 4.350 0.010 0.000 0.192 67 E C 1.823 178.382 176.600 -0.067 0.000 0.983 67 E CA 1.586 57.954 56.400 -0.054 0.000 0.818 67 E CB -0.097 29.569 29.700 -0.056 0.000 0.758 67 E HN 0.809 nan 8.360 nan 0.000 0.467 68 T N -2.442 112.066 114.554 -0.076 0.000 2.990 68 T HA 0.243 4.598 4.350 0.010 0.000 0.250 68 T C 0.336 174.974 174.700 -0.104 0.000 1.041 68 T CA -0.363 61.681 62.100 -0.093 0.000 1.010 68 T CB 1.065 69.872 68.868 -0.101 0.000 1.003 68 T HN -0.023 nan 8.240 nan 0.000 0.499 69 V N 1.130 120.994 119.914 -0.082 0.000 2.789 69 V HA 0.706 4.832 4.120 0.010 0.000 0.300 69 V C -1.343 174.740 176.094 -0.018 0.000 1.184 69 V CA -1.104 61.154 62.300 -0.070 0.000 0.930 69 V CB 1.499 33.285 31.823 -0.062 0.000 1.041 69 V HN 0.605 nan 8.190 nan 0.000 0.430 70 A N 7.716 130.538 122.820 0.003 0.000 2.404 70 A HA 0.620 4.946 4.320 0.010 0.000 0.273 70 A C -1.653 175.995 177.584 0.107 0.000 1.144 70 A CA -0.975 51.093 52.037 0.051 0.000 0.806 70 A CB 0.430 19.465 19.000 0.059 0.000 1.080 70 A HN 0.754 nan 8.150 nan 0.000 0.509 71 P HA -0.185 nan 4.420 nan 0.000 0.217 71 P C 0.784 178.141 177.300 0.095 0.000 1.148 71 P CA 1.534 64.685 63.100 0.084 0.000 0.828 71 P CB 0.253 31.989 31.700 0.060 0.000 0.783 72 E N -1.486 118.771 120.200 0.095 0.000 2.106 72 E HA -0.161 4.195 4.350 0.010 0.000 0.192 72 E C 1.721 178.386 176.600 0.108 0.000 0.984 72 E CA 0.797 57.248 56.400 0.085 0.000 0.806 72 E CB -1.272 28.473 29.700 0.075 0.000 0.750 72 E HN 0.259 nan 8.360 nan 0.000 0.458 73 F N 1.142 121.095 119.950 0.004 0.000 2.134 73 F HA -0.149 4.383 4.527 0.009 0.000 0.299 73 F C 1.786 177.592 175.800 0.009 0.000 1.097 73 F CA 1.335 59.335 58.000 -0.001 0.000 1.264 73 F CB -0.086 38.905 39.000 -0.015 0.000 1.001 73 F HN -0.061 nan 8.300 nan 0.000 0.479 74 I N -0.512 120.067 120.570 0.015 0.000 2.179 74 I HA -0.289 3.887 4.170 0.010 0.000 0.242 74 I C 2.244 178.343 176.117 -0.029 0.000 1.088 74 I CA 1.332 62.607 61.300 -0.042 0.000 1.357 74 I CB -0.778 37.278 38.000 0.092 0.000 1.051 74 I HN -0.016 nan 8.210 nan 0.000 0.409 75 V N 0.973 120.899 119.914 0.020 0.000 2.332 75 V HA -0.316 3.810 4.120 0.010 0.000 0.248 75 V C 2.524 178.592 176.094 -0.043 0.000 1.055 75 V CA 1.931 64.242 62.300 0.020 0.000 1.038 75 V CB -0.883 30.958 31.823 0.031 0.000 0.651 75 V HN 0.423 nan 8.190 nan 0.000 0.450 76 K N 0.165 120.513 120.400 -0.086 0.000 2.026 76 K HA -0.154 4.171 4.320 0.010 0.000 0.208 76 K C 2.048 178.551 176.600 -0.162 0.000 1.048 76 K CA 1.771 57.993 56.287 -0.108 0.000 0.929 76 K CB -0.160 32.278 32.500 -0.104 0.000 0.713 76 K HN 0.390 nan 8.250 nan 0.000 0.439 77 V N 1.123 120.863 119.914 -0.289 0.000 2.548 77 V HA -0.153 3.973 4.120 0.010 0.000 0.249 77 V C 2.486 178.498 176.094 -0.137 0.000 1.055 77 V CA 1.631 63.770 62.300 -0.270 0.000 1.065 77 V CB -0.551 31.004 31.823 -0.448 0.000 0.681 77 V HN 0.366 nan 8.190 nan 0.000 0.462 78 R N 0.746 121.180 120.500 -0.110 0.000 2.062 78 R HA -0.133 4.212 4.340 0.010 0.000 0.231 78 R C 2.367 178.633 176.300 -0.056 0.000 1.136 78 R CA 1.529 57.583 56.100 -0.077 0.000 0.948 78 R CB -0.156 30.097 30.300 -0.079 0.000 0.845 78 R HN 0.430 nan 8.270 nan 0.000 0.430 79 K N 0.022 120.393 120.400 -0.049 0.000 2.209 79 K HA -0.151 4.175 4.320 0.010 0.000 0.204 79 K C 2.174 178.754 176.600 -0.033 0.000 1.048 79 K CA 1.404 57.670 56.287 -0.036 0.000 0.940 79 K CB -0.031 32.453 32.500 -0.028 0.000 0.729 79 K HN -0.008 nan 8.250 nan 0.000 0.451 80 K N 1.331 121.706 120.400 -0.042 0.000 2.155 80 K HA 0.021 4.347 4.320 0.010 0.000 0.203 80 K C 1.689 178.278 176.600 -0.019 0.000 1.052 80 K CA 0.590 56.857 56.287 -0.034 0.000 0.948 80 K CB -0.341 32.129 32.500 -0.050 0.000 0.728 80 K HN 0.230 nan 8.250 nan 0.000 0.448 81 L N 1.242 122.457 121.223 -0.013 0.000 2.591 81 L HA 0.241 4.587 4.340 0.010 0.000 0.228 81 L C 0.469 177.336 176.870 -0.006 0.000 1.133 81 L CA 0.237 55.081 54.840 0.006 0.000 0.880 81 L CB -0.203 41.883 42.059 0.044 0.000 1.033 81 L HN 0.203 nan 8.230 nan 0.000 0.450 82 S N 0.986 116.676 115.700 -0.016 0.000 3.628 82 S HA -0.142 4.334 4.470 0.010 0.000 0.373 82 S C -0.087 174.496 174.600 -0.028 0.000 0.968 82 S CA 0.439 58.626 58.200 -0.021 0.000 1.215 82 S CB -1.476 61.715 63.200 -0.016 0.000 0.912 82 S HN 0.287 nan 8.310 nan 0.000 0.495 83 L N 1.144 122.344 121.223 -0.038 0.000 2.346 83 L HA 0.580 4.926 4.340 0.010 0.000 0.274 83 L C 1.031 177.856 176.870 -0.074 0.000 1.007 83 L CA -0.831 53.974 54.840 -0.058 0.000 0.818 83 L CB 1.864 43.884 42.059 -0.066 0.000 1.284 83 L HN 0.373 nan 8.230 nan 0.000 0.424 84 T N -1.819 112.694 114.554 -0.070 0.000 2.754 84 T HA 0.161 4.517 4.350 0.010 0.000 0.286 84 T C 0.784 175.420 174.700 -0.107 0.000 0.997 84 T CA -0.479 61.582 62.100 -0.064 0.000 0.982 84 T CB 0.927 69.770 68.868 -0.041 0.000 1.027 84 T HN 0.627 nan 8.240 nan 0.000 0.529 85 Q N -0.184 119.573 119.800 -0.072 0.000 2.084 85 Q HA -0.122 4.224 4.340 0.010 0.000 0.202 85 Q C 2.644 178.602 176.000 -0.070 0.000 0.978 85 Q CA 1.585 57.342 55.803 -0.078 0.000 0.844 85 Q CB -0.308 28.455 28.738 0.041 0.000 0.898 85 Q HN 0.678 nan 8.270 nan 0.000 0.426 86 K N 1.241 121.623 120.400 -0.030 0.000 2.097 86 K HA -0.198 4.128 4.320 0.010 0.000 0.206 86 K C 1.611 178.192 176.600 -0.032 0.000 1.049 86 K CA 1.669 57.950 56.287 -0.011 0.000 0.933 86 K CB -0.246 32.250 32.500 -0.007 0.000 0.717 86 K HN 0.420 nan 8.250 nan 0.000 0.442 87 E N -0.398 119.765 120.200 -0.062 0.000 2.072 87 E HA -0.044 4.312 4.350 0.010 0.000 0.191 87 E C 2.275 178.814 176.600 -0.101 0.000 0.985 87 E CA 1.091 57.448 56.400 -0.072 0.000 0.801 87 E CB -0.320 29.337 29.700 -0.071 0.000 0.750 87 E HN 0.599 nan 8.360 nan 0.000 0.452 88 A N 1.419 124.125 122.820 -0.190 0.000 1.933 88 A HA -0.203 4.123 4.320 0.010 0.000 0.218 88 A C 2.330 179.892 177.584 -0.038 0.000 1.175 88 A CA 1.919 53.782 52.037 -0.290 0.000 0.628 88 A CB -0.593 17.762 19.000 -1.075 0.000 0.814 88 A HN 0.333 nan 8.150 nan 0.000 0.444 89 S N -0.342 115.376 115.700 0.031 0.000 2.406 89 S HA -0.115 4.361 4.470 0.010 0.000 0.228 89 S C 1.616 176.326 174.600 0.184 0.000 1.020 89 S CA 1.358 59.743 58.200 0.308 0.000 0.965 89 S CB -0.484 62.866 63.200 0.250 0.000 0.798 89 S HN 0.515 nan 8.310 nan 0.000 0.488 90 E N 1.224 121.461 120.200 0.061 0.000 2.110 90 E HA 0.042 4.398 4.350 0.010 0.000 0.193 90 E C 1.977 178.557 176.600 -0.033 0.000 0.988 90 E CA 1.288 57.695 56.400 0.012 0.000 0.804 90 E CB -0.664 29.023 29.700 -0.022 0.000 0.745 90 E HN 0.817 nan 8.360 nan 0.000 0.458 91 I N -1.142 119.359 120.570 -0.115 0.000 2.339 91 I HA -0.027 4.149 4.170 0.010 0.000 0.245 91 I C 1.868 177.808 176.117 -0.295 0.000 1.096 91 I CA 1.112 62.225 61.300 -0.312 0.000 1.408 91 I CB -0.072 37.546 38.000 -0.637 0.000 1.092 91 I HN 0.196 nan 8.210 nan 0.000 0.423 92 F N 0.909 120.941 119.950 0.136 0.000 2.754 92 F HA 0.357 4.890 4.527 0.010 0.000 0.297 92 F C 1.388 177.307 175.800 0.198 0.000 1.122 92 F CA 0.462 58.589 58.000 0.212 0.000 1.400 92 F CB -0.418 38.835 39.000 0.421 0.000 1.117 92 F HN 0.130 nan 8.300 nan 0.000 0.587 93 G N -0.457 108.535 108.800 0.321 0.000 2.685 93 G HA2 0.303 4.268 3.960 0.010 0.000 0.387 93 G HA3 0.303 4.268 3.960 0.010 0.000 0.387 93 G C 0.632 175.698 174.900 0.277 0.000 1.324 93 G CA -0.463 44.775 45.100 0.229 0.000 0.878 93 G HN 1.037 nan 8.290 nan 0.000 0.527 94 G N -1.704 107.209 108.800 0.188 0.000 2.195 94 G HA2 0.501 4.467 3.960 0.010 0.000 0.224 94 G HA3 0.501 4.467 3.960 0.010 0.000 0.224 94 G C 1.590 176.550 174.900 0.100 0.000 0.990 94 G CA 0.830 46.029 45.100 0.165 0.000 0.639 94 G HN 3.305 nan 8.290 nan 0.000 0.514 95 G N -1.957 106.904 108.800 0.102 0.000 2.756 95 G HA2 0.150 4.116 3.960 0.010 0.000 0.678 95 G HA3 0.150 4.116 3.960 0.010 0.000 0.678 95 G C 1.185 176.125 174.900 0.067 0.000 1.349 95 G CA 1.241 46.381 45.100 0.067 0.000 0.847 95 G HN 1.793 nan 8.290 nan 0.000 0.548 96 V N -2.329 117.612 119.914 0.046 0.000 2.594 96 V HA -0.118 4.008 4.120 0.010 0.000 0.253 96 V C 2.102 178.216 176.094 0.034 0.000 1.069 96 V CA 2.394 64.719 62.300 0.042 0.000 1.082 96 V CB -0.423 31.415 31.823 0.024 0.000 0.680 96 V HN 0.654 nan 8.190 nan 0.000 0.469 97 N N 0.900 119.604 118.700 0.006 0.000 2.422 97 N HA 0.219 4.965 4.740 0.010 0.000 0.181 97 N C 1.920 177.367 175.510 -0.105 0.000 1.080 97 N CA 1.109 54.142 53.050 -0.029 0.000 0.893 97 N CB 0.177 38.644 38.487 -0.033 0.000 0.973 97 N HN 0.589 nan 8.380 nan 0.000 0.456 98 A N 1.436 124.182 122.820 -0.123 0.000 1.882 98 A HA -0.234 4.092 4.320 0.010 0.000 0.220 98 A C 1.802 178.856 177.584 -0.883 0.000 1.253 98 A CA 1.624 53.399 52.037 -0.436 0.000 0.664 98 A CB -1.212 17.710 19.000 -0.131 0.000 0.838 98 A HN 0.214 nan 8.150 nan 0.000 0.460 99 F N -0.154 119.522 119.950 -0.456 0.000 2.293 99 F HA -0.060 4.473 4.527 0.010 0.000 0.300 99 F C 2.917 178.602 175.800 -0.192 0.000 1.086 99 F CA 1.259 59.087 58.000 -0.287 0.000 1.375 99 F CB -0.415 38.567 39.000 -0.029 0.000 1.045 99 F HN 0.274 nan 8.300 nan 0.000 0.516 100 S N 0.084 115.762 115.700 -0.037 0.000 2.383 100 S HA -0.138 4.338 4.470 0.010 0.000 0.227 100 S C 2.290 176.847 174.600 -0.072 0.000 1.026 100 S CA 1.052 59.236 58.200 -0.026 0.000 0.981 100 S CB -0.082 63.106 63.200 -0.019 0.000 0.818 100 S HN 0.316 nan 8.310 nan 0.000 0.472 101 R N -0.639 119.752 120.500 -0.182 0.000 2.092 101 R HA -0.049 4.297 4.340 0.010 0.000 0.231 101 R C 2.111 178.392 176.300 -0.032 0.000 1.119 101 R CA 1.493 57.512 56.100 -0.136 0.000 0.970 101 R CB -0.580 29.616 30.300 -0.173 0.000 0.864 101 R HN 0.494 nan 8.270 nan 0.000 0.440 102 Y N 1.425 121.678 120.300 -0.079 0.000 2.200 102 Y HA -0.090 4.465 4.550 0.009 0.000 0.290 102 Y C 2.040 177.912 175.900 -0.046 0.000 1.137 102 Y CA 0.637 58.674 58.100 -0.105 0.000 1.163 102 Y CB -0.665 37.642 38.460 -0.255 0.000 0.988 102 Y HN 0.110 nan 8.280 nan 0.000 0.518 103 E N -0.199 120.075 120.200 0.125 0.000 2.285 103 E HA -0.093 4.263 4.350 0.010 0.000 0.194 103 E C 1.775 178.411 176.600 0.060 0.000 0.997 103 E CA 0.432 56.891 56.400 0.099 0.000 0.845 103 E CB 0.062 29.827 29.700 0.108 0.000 0.782 103 E HN 0.225 nan 8.360 nan 0.000 0.491 104 K N -0.548 119.877 120.400 0.042 0.000 2.361 104 K HA 0.059 4.385 4.320 0.010 0.000 0.196 104 K C 1.204 177.815 176.600 0.020 0.000 1.039 104 K CA 0.779 57.079 56.287 0.022 0.000 1.001 104 K CB 0.919 33.423 32.500 0.005 0.000 0.795 104 K HN 0.258 nan 8.250 nan 0.000 0.495 105 G N 1.649 110.473 108.800 0.040 0.000 2.141 105 G HA2 -0.279 3.687 3.960 0.010 0.000 0.231 105 G HA3 -0.279 3.687 3.960 0.010 0.000 0.231 105 G C 0.499 175.413 174.900 0.023 0.000 0.984 105 G CA 0.451 45.572 45.100 0.035 0.000 0.660 105 G HN 0.443 nan 8.290 nan 0.000 0.525 106 N N 0.181 118.896 118.700 0.024 0.000 2.392 106 N HA 0.485 5.231 4.740 0.010 0.000 0.177 106 N C 0.786 176.326 175.510 0.050 0.000 1.066 106 N CA 0.699 53.743 53.050 -0.010 0.000 0.895 106 N CB 0.407 38.879 38.487 -0.025 0.000 0.988 106 N HN 0.780 nan 8.380 nan 0.000 0.457 107 A N 0.453 123.352 122.820 0.132 0.000 2.475 107 A HA 0.483 4.808 4.320 0.010 0.000 0.301 107 A C -1.325 176.393 177.584 0.223 0.000 1.059 107 A CA -0.532 51.634 52.037 0.215 0.000 0.710 107 A CB 1.515 20.637 19.000 0.203 0.000 1.288 107 A HN 0.015 nan 8.150 nan 0.000 0.408 108 Q N 1.848 121.739 119.800 0.151 0.000 2.296 108 Q HA 0.555 4.901 4.340 0.010 0.000 0.257 108 Q C -2.480 173.434 176.000 -0.142 0.000 0.942 108 Q CA -1.497 54.299 55.803 -0.011 0.000 0.939 108 Q CB 0.718 29.424 28.738 -0.053 0.000 1.198 108 Q HN 0.506 nan 8.270 nan 0.000 0.429 109 P HA 0.009 nan 4.420 nan 0.000 0.272 109 P C -0.779 176.354 177.300 -0.278 0.000 1.230 109 P CA -0.223 62.444 63.100 -0.723 0.000 0.788 109 P CB 0.431 31.523 31.700 -1.014 0.000 0.949 110 H N 2.849 121.780 119.070 -0.232 0.000 2.948 110 H HA -0.020 4.541 4.556 0.010 0.000 0.351 110 H C -1.411 173.851 175.328 -0.111 0.000 1.079 110 H CA -0.711 55.270 56.048 -0.111 0.000 1.407 110 H CB 0.435 30.171 29.762 -0.042 0.000 1.373 110 H HN 0.235 nan 8.280 nan 0.000 0.605 111 P HA -0.102 nan 4.420 nan 0.000 0.219 111 P C 1.278 178.638 177.300 0.101 0.000 1.146 111 P CA 1.269 64.333 63.100 -0.061 0.000 0.808 111 P CB 0.313 31.938 31.700 -0.125 0.000 0.779 112 S N -1.870 114.036 115.700 0.343 0.000 2.470 112 S HA -0.047 4.428 4.470 0.010 0.000 0.225 112 S C 1.763 176.450 174.600 0.145 0.000 1.006 112 S CA 1.202 59.529 58.200 0.211 0.000 0.934 112 S CB -0.880 62.419 63.200 0.165 0.000 0.778 112 S HN 0.246 nan 8.310 nan 0.000 0.517 113 T N 2.618 117.250 114.554 0.131 0.000 2.737 113 T HA 0.078 4.434 4.350 0.010 0.000 0.265 113 T C 1.712 176.406 174.700 -0.009 0.000 1.038 113 T CA 0.916 63.050 62.100 0.056 0.000 1.144 113 T CB -0.288 68.549 68.868 -0.051 0.000 0.866 113 T HN 0.312 nan 8.240 nan 0.000 0.434 114 I N 0.732 121.285 120.570 -0.027 0.000 2.179 114 I HA -0.184 3.991 4.170 0.010 0.000 0.242 114 I C 2.591 178.750 176.117 0.071 0.000 1.088 114 I CA 1.407 62.708 61.300 0.001 0.000 1.357 114 I CB -0.299 37.672 38.000 -0.048 0.000 1.051 114 I HN 0.166 nan 8.210 nan 0.000 0.409 115 K N 0.214 120.650 120.400 0.060 0.000 2.148 115 K HA -0.155 4.170 4.320 0.010 0.000 0.204 115 K C 2.071 178.740 176.600 0.114 0.000 1.050 115 K CA 1.047 57.379 56.287 0.075 0.000 0.942 115 K CB -0.175 32.360 32.500 0.059 0.000 0.724 115 K HN 0.145 nan 8.250 nan 0.000 0.446 116 L N 1.368 122.671 121.223 0.133 0.000 2.109 116 L HA -0.086 4.260 4.340 0.010 0.000 0.207 116 L C 1.798 178.783 176.870 0.191 0.000 1.086 116 L CA 1.347 56.296 54.840 0.181 0.000 0.760 116 L CB -0.220 41.990 42.059 0.252 0.000 0.910 116 L HN 0.113 nan 8.230 nan 0.000 0.437 117 L N -0.914 120.384 121.223 0.125 0.000 2.131 117 L HA -0.178 4.168 4.340 0.010 0.000 0.210 117 L C 2.741 179.726 176.870 0.192 0.000 1.092 117 L CA 1.079 55.962 54.840 0.071 0.000 0.759 117 L CB -0.469 41.588 42.059 -0.004 0.000 0.903 117 L HN 0.291 nan 8.230 nan 0.000 0.435 118 R N -0.713 119.956 120.500 0.281 0.000 2.075 118 R HA -0.100 4.246 4.340 0.010 0.000 0.232 118 R C 2.229 178.643 176.300 0.191 0.000 1.126 118 R CA 1.039 57.322 56.100 0.304 0.000 0.963 118 R CB -0.431 29.970 30.300 0.167 0.000 0.858 118 R HN 0.197 nan 8.270 nan 0.000 0.435 119 V N 1.756 121.772 119.914 0.170 0.000 2.295 119 V HA -0.224 3.902 4.120 0.010 0.000 0.246 119 V C 2.256 178.464 176.094 0.191 0.000 1.049 119 V CA 1.669 64.083 62.300 0.189 0.000 1.024 119 V CB -0.350 31.577 31.823 0.173 0.000 0.648 119 V HN 0.283 nan 8.190 nan 0.000 0.447 120 L N -0.081 121.241 121.223 0.164 0.000 2.395 120 L HA -0.074 4.271 4.340 0.010 0.000 0.218 120 L C 2.192 179.107 176.870 0.075 0.000 1.130 120 L CA 1.138 56.062 54.840 0.141 0.000 0.826 120 L CB -0.527 41.631 42.059 0.166 0.000 0.941 120 L HN 0.390 nan 8.230 nan 0.000 0.451 121 D N 1.063 121.497 120.400 0.057 0.000 2.117 121 D HA -0.186 4.460 4.640 0.010 0.000 0.198 121 D C 2.251 178.537 176.300 -0.023 0.000 0.982 121 D CA 1.934 55.940 54.000 0.010 0.000 0.828 121 D CB 0.330 41.177 40.800 0.079 0.000 0.967 121 D HN 0.146 nan 8.370 nan 0.000 0.464 122 K N -0.648 119.704 120.400 -0.081 0.000 2.262 122 K HA 0.056 4.382 4.320 0.010 0.000 0.200 122 K C 0.776 177.100 176.600 -0.460 0.000 1.049 122 K CA 0.867 56.975 56.287 -0.298 0.000 0.979 122 K CB -0.351 31.887 32.500 -0.437 0.000 0.773 122 K HN 0.418 nan 8.250 nan 0.000 0.474 123 H N 0.077 119.174 119.070 0.046 0.000 2.336 123 H HA 0.200 4.762 4.556 0.010 0.000 0.230 123 H C -2.188 173.162 175.328 0.037 0.000 1.426 123 H CA -1.942 54.129 56.048 0.037 0.000 1.359 123 H CB 1.428 31.213 29.762 0.037 0.000 1.555 123 H HN 0.182 nan 8.280 nan 0.000 0.512 124 P HA -0.181 nan 4.420 nan 0.000 0.220 124 P C 1.585 178.926 177.300 0.068 0.000 1.148 124 P CA 1.060 64.203 63.100 0.072 0.000 0.803 124 P CB 0.471 32.193 31.700 0.037 0.000 0.782 125 E N 1.210 121.452 120.200 0.071 0.000 2.209 125 E HA -0.165 4.191 4.350 0.010 0.000 0.196 125 E C 1.932 178.558 176.600 0.043 0.000 0.993 125 E CA 0.941 57.371 56.400 0.049 0.000 0.819 125 E CB -1.402 28.326 29.700 0.047 0.000 0.745 125 E HN 0.305 nan 8.360 nan 0.000 0.477 126 L N 0.459 121.719 121.223 0.062 0.000 2.450 126 L HA -0.119 4.227 4.340 0.010 0.000 0.224 126 L C 2.548 179.436 176.870 0.031 0.000 1.149 126 L CA 0.375 55.241 54.840 0.044 0.000 0.816 126 L CB -0.525 41.570 42.059 0.061 0.000 0.932 126 L HN 0.147 nan 8.230 nan 0.000 0.449 127 L N 1.036 122.280 121.223 0.034 0.000 2.191 127 L HA -0.172 4.174 4.340 0.010 0.000 0.212 127 L C 2.519 179.378 176.870 -0.019 0.000 1.103 127 L CA 2.190 57.035 54.840 0.007 0.000 0.769 127 L CB -1.143 40.925 42.059 0.015 0.000 0.908 127 L HN 0.345 nan 8.230 nan 0.000 0.438 128 N N -0.764 117.931 118.700 -0.009 0.000 2.453 128 N HA -0.161 4.585 4.740 0.010 0.000 0.183 128 N C 1.739 177.238 175.510 -0.019 0.000 1.041 128 N CA 1.373 54.413 53.050 -0.016 0.000 0.900 128 N CB -0.612 37.870 38.487 -0.008 0.000 0.961 128 N HN 0.692 nan 8.380 nan 0.000 0.443 129 E N -0.434 119.757 120.200 -0.015 0.000 2.158 129 E HA 0.027 4.382 4.350 0.010 0.000 0.191 129 E C 1.608 178.192 176.600 -0.026 0.000 0.982 129 E CA 1.326 57.716 56.400 -0.016 0.000 0.823 129 E CB -0.003 29.691 29.700 -0.010 0.000 0.766 129 E HN 0.985 nan 8.360 nan 0.000 0.468 130 I N -2.613 117.935 120.570 -0.037 0.000 4.240 130 I HA 0.259 4.435 4.170 0.010 0.000 0.331 130 I C 1.130 177.198 176.117 -0.083 0.000 1.381 130 I CA -0.586 60.682 61.300 -0.053 0.000 1.136 130 I CB 0.383 38.352 38.000 -0.052 0.000 1.137 130 I HN -0.195 nan 8.210 nan 0.000 0.411 131 R N 0.000 120.450 120.500 -0.083 0.000 2.786 131 R HA 0.000 4.346 4.340 0.010 0.000 0.208 131 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 131 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535