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 3ilm_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDAHVLKSRL EWGEPAFTIL DVRDRSTYND GHIXGAXAXP IEDLVDRASS DATA SEQUENCE SLEKSRDIYV YGAGDEQTSQ AVNLLRSAGF EHVSELKGGL AAWKAIGGPT DATA SEQUENCE EGIIXXXXXX XXXDYNVVSR XQNHLENQKK EVLEHHH 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.671 174.600 0.119 0.000 1.055 20 S CA 0.000 58.283 58.200 0.139 0.000 1.107 20 S CB 0.000 63.325 63.200 0.207 0.000 0.593 21 D N 0.019 120.484 120.400 0.109 0.000 2.225 21 D HA 0.596 5.236 4.640 -0.001 0.000 0.249 21 D C 1.377 177.719 176.300 0.070 0.000 1.052 21 D CA 0.149 54.211 54.000 0.104 0.000 0.909 21 D CB 2.003 42.889 40.800 0.143 0.000 1.186 21 D HN 0.769 nan 8.370 nan 0.000 0.431 22 A N 3.325 126.172 122.820 0.043 0.000 2.070 22 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 22 A C 1.614 179.183 177.584 -0.024 0.000 1.159 22 A CA 1.403 53.463 52.037 0.039 0.000 0.656 22 A CB -0.670 18.362 19.000 0.054 0.000 0.800 22 A HN 0.742 nan 8.150 nan 0.000 0.453 23 H N -1.184 117.892 119.070 0.009 0.000 2.387 23 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 23 H C 2.057 177.376 175.328 -0.015 0.000 1.090 23 H CA 1.674 57.712 56.048 -0.016 0.000 1.332 23 H CB 0.009 29.760 29.762 -0.017 0.000 1.386 23 H HN 0.277 nan 8.280 nan 0.000 0.516 24 V N 0.461 120.429 119.914 0.090 0.000 2.343 24 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 24 V C 2.332 178.361 176.094 -0.108 0.000 1.051 24 V CA 1.558 63.867 62.300 0.014 0.000 1.036 24 V CB -0.540 31.302 31.823 0.031 0.000 0.654 24 V HN 0.295 nan 8.190 nan 0.000 0.451 25 L N 0.549 121.635 121.223 -0.228 0.000 2.056 25 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 25 L C 2.411 179.248 176.870 -0.056 0.000 1.078 25 L CA 2.184 56.783 54.840 -0.402 0.000 0.749 25 L CB -0.798 40.967 42.059 -0.490 0.000 0.901 25 L HN 0.274 nan 8.230 nan 0.000 0.433 26 K N -1.140 119.326 120.400 0.110 0.000 2.152 26 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 26 K C 1.939 178.591 176.600 0.087 0.000 1.048 26 K CA 1.614 57.944 56.287 0.070 0.000 0.933 26 K CB -0.050 32.360 32.500 -0.149 0.000 0.721 26 K HN 0.409 nan 8.250 nan 0.000 0.447 27 S N 0.363 116.125 115.700 0.104 0.000 2.414 27 S HA 0.028 4.498 4.470 -0.001 0.000 0.227 27 S C 1.686 176.407 174.600 0.202 0.000 1.022 27 S CA 0.389 58.728 58.200 0.231 0.000 0.958 27 S CB -0.051 63.253 63.200 0.174 0.000 0.797 27 S HN 0.290 nan 8.310 nan 0.000 0.493 28 R N 1.233 121.743 120.500 0.016 0.000 2.096 28 R HA 0.080 4.419 4.340 -0.001 0.000 0.235 28 R C 2.045 178.442 176.300 0.161 0.000 1.127 28 R CA 0.880 56.960 56.100 -0.034 0.000 0.968 28 R CB -0.940 29.009 30.300 -0.584 0.000 0.861 28 R HN 0.406 nan 8.270 nan 0.000 0.440 29 L N 0.240 121.555 121.223 0.154 0.000 2.179 29 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 29 L C 2.037 178.956 176.870 0.082 0.000 1.096 29 L CA 1.057 56.047 54.840 0.249 0.000 0.779 29 L CB -0.151 42.071 42.059 0.271 0.000 0.922 29 L HN 0.174 nan 8.230 nan 0.000 0.443 30 E N -1.381 118.814 120.200 -0.008 0.000 2.190 30 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 30 E C 1.199 177.437 176.600 -0.603 0.000 0.978 30 E CA 1.061 57.255 56.400 -0.342 0.000 0.839 30 E CB 0.179 29.633 29.700 -0.409 0.000 0.787 30 E HN 0.505 nan 8.360 nan 0.000 0.473 31 W N -0.746 120.591 121.300 0.062 0.000 2.413 31 W HA 0.310 4.969 4.660 -0.001 0.000 0.288 31 W C 1.087 177.650 176.519 0.073 0.000 0.958 31 W CA -0.220 57.159 57.345 0.056 0.000 1.333 31 W CB 0.166 29.648 29.460 0.036 0.000 1.002 31 W HN -0.053 nan 8.180 nan 0.000 0.562 32 G N 0.957 109.940 108.800 0.306 0.000 2.666 32 G HA2 0.494 4.454 3.960 -0.001 0.000 0.207 32 G HA3 0.494 4.454 3.960 -0.001 0.000 0.207 32 G C -0.334 174.706 174.900 0.234 0.000 1.481 32 G CA 0.291 45.545 45.100 0.256 0.000 1.071 32 G HN 0.013 nan 8.290 nan 0.000 0.572 33 E N -0.668 119.686 120.200 0.256 0.000 2.232 33 E HA 0.619 4.969 4.350 -0.001 0.000 0.264 33 E C -2.584 174.179 176.600 0.272 0.000 0.973 33 E CA -1.671 54.853 56.400 0.206 0.000 0.849 33 E CB 1.200 30.996 29.700 0.160 0.000 1.198 33 E HN 0.262 nan 8.360 nan 0.000 0.407 34 P HA 0.323 nan 4.420 nan 0.000 0.236 34 P C -0.202 176.998 177.300 -0.167 0.000 1.749 34 P CA 0.323 63.314 63.100 -0.181 0.000 0.994 34 P CB 0.569 32.193 31.700 -0.127 0.000 1.599 35 A N 0.334 123.190 122.820 0.059 0.000 2.359 35 A HA 0.333 4.652 4.320 -0.001 0.000 0.240 35 A C 0.174 177.869 177.584 0.185 0.000 1.306 35 A CA -0.102 51.994 52.037 0.099 0.000 0.898 35 A CB -1.207 17.874 19.000 0.135 0.000 0.956 35 A HN 0.320 nan 8.150 nan 0.000 0.497 36 F N -3.879 116.125 119.950 0.089 0.000 2.629 36 F HA 0.826 5.352 4.527 -0.000 0.000 0.316 36 F C -0.524 175.340 175.800 0.106 0.000 1.081 36 F CA -0.970 57.102 58.000 0.121 0.000 0.954 36 F CB 1.088 40.251 39.000 0.271 0.000 1.337 36 F HN -0.241 nan 8.300 nan 0.000 0.474 37 T N 2.541 117.261 114.554 0.277 0.000 2.893 37 T HA 0.632 4.982 4.350 -0.001 0.000 0.293 37 T C -0.760 174.103 174.700 0.272 0.000 1.027 37 T CA -0.482 61.709 62.100 0.152 0.000 0.988 37 T CB 1.671 70.560 68.868 0.035 0.000 1.043 37 T HN 0.573 nan 8.240 nan 0.000 0.461 38 I N 3.299 124.001 120.570 0.221 0.000 2.362 38 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 38 I C -1.166 175.033 176.117 0.136 0.000 0.994 38 I CA -0.934 60.504 61.300 0.231 0.000 1.158 38 I CB 1.320 39.436 38.000 0.193 0.000 1.315 38 I HN 0.222 nan 8.210 nan 0.000 0.451 39 L N 5.907 127.191 121.223 0.101 0.000 2.298 39 L HA 0.374 4.714 4.340 -0.001 0.000 0.284 39 L C -0.154 176.607 176.870 -0.182 0.000 1.013 39 L CA -0.286 54.531 54.840 -0.039 0.000 0.824 39 L CB 1.082 43.075 42.059 -0.109 0.000 1.221 39 L HN 0.444 nan 8.230 nan 0.000 0.418 40 D N 2.674 122.901 120.400 -0.289 0.000 2.380 40 D HA 0.081 4.721 4.640 -0.001 0.000 0.230 40 D C 0.384 176.440 176.300 -0.407 0.000 1.154 40 D CA 0.047 53.632 54.000 -0.691 0.000 0.859 40 D CB 1.767 42.422 40.800 -0.242 0.000 1.045 40 D HN 0.265 nan 8.370 nan 0.000 0.495 41 V N 4.979 124.651 119.914 -0.404 0.000 3.633 41 V HA 0.103 4.222 4.120 -0.001 0.000 0.283 41 V C 1.038 177.030 176.094 -0.170 0.000 1.305 41 V CA 0.264 62.423 62.300 -0.234 0.000 1.153 41 V CB -0.546 31.170 31.823 -0.177 0.000 0.950 41 V HN 0.374 nan 8.190 nan 0.000 0.432 42 R N 0.723 121.123 120.500 -0.168 0.000 2.652 42 R HA 0.251 4.590 4.340 -0.001 0.000 0.272 42 R C 0.177 176.449 176.300 -0.047 0.000 1.162 42 R CA -0.221 55.834 56.100 -0.076 0.000 1.199 42 R CB 0.134 30.415 30.300 -0.030 0.000 1.166 42 R HN 0.318 nan 8.270 nan 0.000 0.597 43 D N -0.215 120.177 120.400 -0.013 0.000 2.488 43 D HA -0.079 4.560 4.640 -0.001 0.000 0.238 43 D C 0.956 177.267 176.300 0.019 0.000 1.138 43 D CA 0.249 54.247 54.000 -0.005 0.000 0.873 43 D CB 0.813 41.619 40.800 0.010 0.000 1.183 43 D HN 0.398 nan 8.370 nan 0.000 0.458 44 R N 2.067 122.563 120.500 -0.007 0.000 2.103 44 R HA -0.181 4.159 4.340 -0.001 0.000 0.242 44 R C 1.878 178.231 176.300 0.088 0.000 1.142 44 R CA 2.004 58.105 56.100 0.002 0.000 0.960 44 R CB -0.165 30.112 30.300 -0.039 0.000 0.858 44 R HN 0.497 nan 8.270 nan 0.000 0.439 45 S N -0.833 114.907 115.700 0.066 0.000 2.383 45 S HA -0.101 4.369 4.470 -0.001 0.000 0.227 45 S C 1.776 176.436 174.600 0.100 0.000 1.026 45 S CA 1.637 59.884 58.200 0.078 0.000 0.981 45 S CB -0.162 63.067 63.200 0.048 0.000 0.818 45 S HN 0.486 nan 8.310 nan 0.000 0.472 46 T N 1.054 115.666 114.554 0.096 0.000 2.746 46 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 46 T C 1.530 176.317 174.700 0.146 0.000 1.039 46 T CA 1.431 63.590 62.100 0.098 0.000 1.142 46 T CB -0.534 68.383 68.868 0.081 0.000 0.866 46 T HN 0.519 nan 8.240 nan 0.000 0.444 47 Y N 3.001 123.330 120.300 0.048 0.000 2.081 47 Y HA -0.262 4.288 4.550 -0.001 0.000 0.280 47 Y C 2.281 178.306 175.900 0.208 0.000 1.163 47 Y CA 1.607 59.760 58.100 0.088 0.000 1.135 47 Y CB -0.533 37.904 38.460 -0.040 0.000 0.970 47 Y HN 0.091 nan 8.280 nan 0.000 0.498 48 N N 0.584 119.470 118.700 0.310 0.000 2.205 48 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 48 N C 1.206 176.769 175.510 0.090 0.000 1.015 48 N CA 1.815 54.993 53.050 0.213 0.000 0.862 48 N CB -0.557 38.040 38.487 0.183 0.000 0.986 48 N HN 0.518 nan 8.380 nan 0.000 0.429 49 D N -0.720 119.721 120.400 0.068 0.000 2.312 49 D HA 0.156 4.796 4.640 -0.001 0.000 0.211 49 D C 0.529 176.817 176.300 -0.020 0.000 0.964 49 D CA 0.715 54.731 54.000 0.026 0.000 0.877 49 D CB 0.180 41.001 40.800 0.035 0.000 0.924 49 D HN 0.291 nan 8.370 nan 0.000 0.515 50 G N 0.133 108.907 108.800 -0.044 0.000 2.050 50 G HA2 0.305 4.265 3.960 -0.001 0.000 0.274 50 G HA3 0.305 4.265 3.960 -0.001 0.000 0.274 50 G C -1.214 173.621 174.900 -0.108 0.000 1.733 50 G CA -0.938 44.083 45.100 -0.131 0.000 0.905 50 G HN 0.191 nan 8.290 nan 0.000 0.728 51 H N 1.292 120.236 119.070 -0.211 0.000 2.949 51 H HA 0.674 5.230 4.556 -0.001 0.000 0.356 51 H C -0.183 175.075 175.328 -0.117 0.000 1.212 51 H CA -0.964 54.986 56.048 -0.162 0.000 1.136 51 H CB 1.502 30.954 29.762 -0.518 0.000 1.869 51 H HN 0.407 nan 8.280 nan 0.000 0.556 60 I N 0.089 120.604 120.570 -0.092 0.000 2.185 60 I HA -0.329 3.841 4.170 -0.001 0.000 0.246 60 I C 1.726 177.806 176.117 -0.060 0.000 1.088 60 I CA 1.541 62.796 61.300 -0.075 0.000 1.347 60 I CB -1.063 36.903 38.000 -0.057 0.000 1.041 60 I HN 0.489 nan 8.210 nan 0.000 0.415 61 E N 0.945 121.113 120.200 -0.054 0.000 2.219 61 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 61 E C 0.750 177.323 176.600 -0.045 0.000 0.998 61 E CA 1.622 57.996 56.400 -0.043 0.000 0.818 61 E CB -0.458 29.218 29.700 -0.040 0.000 0.741 61 E HN 0.700 nan 8.360 nan 0.000 0.477 62 D N -0.036 120.328 120.400 -0.059 0.000 2.500 62 D HA 0.052 4.692 4.640 -0.001 0.000 0.217 62 D C 1.703 177.963 176.300 -0.067 0.000 1.159 62 D CA -0.209 53.757 54.000 -0.058 0.000 0.828 62 D CB 0.249 41.008 40.800 -0.067 0.000 1.039 62 D HN 0.026 nan 8.370 nan 0.000 0.512 63 L N 1.800 122.975 121.223 -0.080 0.000 1.978 63 L HA -0.212 4.127 4.340 -0.001 0.000 0.218 63 L C 2.244 179.064 176.870 -0.084 0.000 1.075 63 L CA 1.902 56.681 54.840 -0.101 0.000 0.767 63 L CB -0.816 41.178 42.059 -0.109 0.000 0.890 63 L HN 0.035 nan 8.230 nan 0.000 0.434 64 V N -0.942 118.947 119.914 -0.041 0.000 2.515 64 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 64 V C 2.104 178.221 176.094 0.039 0.000 1.058 64 V CA 2.229 64.538 62.300 0.014 0.000 1.064 64 V CB -0.645 31.204 31.823 0.043 0.000 0.675 64 V HN 0.578 nan 8.190 nan 0.000 0.461 65 D N 0.681 121.087 120.400 0.010 0.000 2.117 65 D HA -0.063 4.577 4.640 -0.001 0.000 0.198 65 D C 2.560 178.866 176.300 0.010 0.000 0.982 65 D CA 2.113 56.122 54.000 0.015 0.000 0.828 65 D CB -0.231 40.569 40.800 -0.000 0.000 0.967 65 D HN 0.594 nan 8.370 nan 0.000 0.464 66 R N 0.760 121.247 120.500 -0.023 0.000 2.148 66 R HA 0.276 4.616 4.340 -0.001 0.000 0.223 66 R C 2.123 178.395 176.300 -0.047 0.000 1.088 66 R CA 1.547 57.623 56.100 -0.040 0.000 0.985 66 R CB -1.066 29.188 30.300 -0.077 0.000 0.880 66 R HN 0.273 nan 8.270 nan 0.000 0.451 67 A N 1.085 123.873 122.820 -0.054 0.000 1.878 67 A HA -0.034 4.286 4.320 -0.001 0.000 0.213 67 A C 2.583 180.247 177.584 0.134 0.000 1.192 67 A CA 1.761 53.751 52.037 -0.079 0.000 0.619 67 A CB -0.491 18.319 19.000 -0.317 0.000 0.837 67 A HN 0.751 nan 8.150 nan 0.000 0.446 68 S N 0.668 116.519 115.700 0.252 0.000 2.442 68 S HA -0.140 4.330 4.470 -0.001 0.000 0.236 68 S C 1.757 176.395 174.600 0.064 0.000 1.007 68 S CA 1.688 60.018 58.200 0.216 0.000 0.965 68 S CB -0.675 62.612 63.200 0.146 0.000 0.773 68 S HN 0.912 nan 8.310 nan 0.000 0.504 69 S N -0.526 115.217 115.700 0.072 0.000 2.556 69 S HA 0.350 4.819 4.470 -0.001 0.000 0.216 69 S C 1.334 176.002 174.600 0.112 0.000 0.970 69 S CA 0.223 58.519 58.200 0.159 0.000 0.912 69 S CB 0.241 63.522 63.200 0.135 0.000 0.790 69 S HN 0.410 nan 8.310 nan 0.000 0.504 70 S N -0.223 115.396 115.700 -0.135 0.000 2.663 70 S HA 0.493 4.962 4.470 -0.001 0.000 0.247 70 S C -0.347 174.012 174.600 -0.401 0.000 1.074 70 S CA -0.260 57.824 58.200 -0.193 0.000 0.955 70 S CB 0.011 63.154 63.200 -0.096 0.000 0.901 70 S HN 0.299 nan 8.310 nan 0.000 0.505 71 L N 2.510 123.445 121.223 -0.479 0.000 2.354 71 L HA 0.634 4.973 4.340 -0.001 0.000 0.269 71 L C 0.217 176.892 176.870 -0.325 0.000 1.005 71 L CA -0.681 53.988 54.840 -0.285 0.000 0.819 71 L CB 0.773 42.831 42.059 -0.002 0.000 1.311 71 L HN 0.263 nan 8.230 nan 0.000 0.423 72 E N 1.189 121.348 120.200 -0.068 0.000 2.344 72 E HA 0.126 4.476 4.350 -0.001 0.000 0.270 72 E C 0.661 177.288 176.600 0.046 0.000 1.021 72 E CA -0.195 56.242 56.400 0.062 0.000 0.887 72 E CB 0.023 29.791 29.700 0.113 0.000 0.997 72 E HN 0.605 nan 8.360 nan 0.000 0.429 73 K N 0.666 120.966 120.400 -0.168 0.000 2.519 73 K HA -0.091 4.228 4.320 -0.001 0.000 0.196 73 K C 1.740 178.347 176.600 0.012 0.000 1.041 73 K CA 1.435 57.510 56.287 -0.355 0.000 0.954 73 K CB 0.209 32.341 32.500 -0.613 0.000 0.774 73 K HN 0.565 nan 8.250 nan 0.000 0.480 74 S N -0.171 115.570 115.700 0.068 0.000 2.557 74 S HA 0.137 4.607 4.470 -0.001 0.000 0.223 74 S C 0.537 175.213 174.600 0.125 0.000 0.969 74 S CA -0.666 57.613 58.200 0.131 0.000 0.927 74 S CB 0.122 63.369 63.200 0.079 0.000 0.806 74 S HN 0.041 nan 8.310 nan 0.000 0.489 75 R N 2.506 123.089 120.500 0.138 0.000 2.438 75 R HA 0.264 4.604 4.340 -0.001 0.000 0.287 75 R C -1.256 175.105 176.300 0.101 0.000 1.077 75 R CA -0.145 56.016 56.100 0.101 0.000 1.034 75 R CB -0.189 30.173 30.300 0.104 0.000 0.993 75 R HN 0.070 nan 8.270 nan 0.000 0.459 76 D N 4.179 124.611 120.400 0.054 0.000 2.401 76 D HA 0.161 4.801 4.640 -0.001 0.000 0.254 76 D C -0.215 176.082 176.300 -0.004 0.000 1.192 76 D CA 0.574 54.582 54.000 0.014 0.000 0.885 76 D CB 0.343 41.164 40.800 0.036 0.000 1.147 76 D HN 0.416 nan 8.370 nan 0.000 0.478 77 I N 2.698 123.187 120.570 -0.136 0.000 2.498 77 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 77 I C -0.935 175.009 176.117 -0.288 0.000 1.032 77 I CA -0.935 60.290 61.300 -0.126 0.000 1.073 77 I CB 1.407 39.339 38.000 -0.114 0.000 1.251 77 I HN 0.183 nan 8.210 nan 0.000 0.426 78 Y N 5.048 125.390 120.300 0.069 0.000 2.335 78 Y HA 0.591 5.140 4.550 -0.001 0.000 0.338 78 Y C -0.185 175.755 175.900 0.066 0.000 0.977 78 Y CA -0.789 57.344 58.100 0.056 0.000 1.114 78 Y CB 1.899 40.383 38.460 0.040 0.000 1.182 78 Y HN 0.122 nan 8.280 nan 0.000 0.463 79 V N 4.682 124.709 119.914 0.187 0.000 2.628 79 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 79 V C -1.117 175.108 176.094 0.219 0.000 1.045 79 V CA -1.181 61.197 62.300 0.131 0.000 0.905 79 V CB 1.526 33.356 31.823 0.012 0.000 0.997 79 V HN 0.673 nan 8.190 nan 0.000 0.436 80 Y N 1.700 122.006 120.300 0.010 0.000 2.513 80 Y HA 0.944 5.494 4.550 -0.001 0.000 0.340 80 Y C -0.101 175.805 175.900 0.010 0.000 1.055 80 Y CA -0.505 57.602 58.100 0.011 0.000 1.020 80 Y CB 1.854 40.315 38.460 0.002 0.000 1.301 80 Y HN 0.782 nan 8.280 nan 0.000 0.453 81 G N 0.600 109.431 108.800 0.050 0.000 3.222 81 G HA2 0.536 4.496 3.960 -0.001 0.000 0.263 81 G HA3 0.536 4.496 3.960 -0.001 0.000 0.263 81 G C 0.241 175.181 174.900 0.066 0.000 1.312 81 G CA -0.695 44.388 45.100 -0.028 0.000 0.934 81 G HN 1.090 nan 8.290 nan 0.000 0.577 82 A N -1.126 121.716 122.820 0.038 0.000 1.865 82 A HA 0.409 4.729 4.320 -0.001 0.000 0.217 82 A C 1.459 179.085 177.584 0.070 0.000 1.191 82 A CA 2.392 54.464 52.037 0.058 0.000 0.623 82 A CB -0.921 18.099 19.000 0.034 0.000 0.826 82 A HN 1.660 nan 8.150 nan 0.000 0.444 83 G N -2.966 105.867 108.800 0.055 0.000 3.022 83 G HA2 0.431 4.391 3.960 -0.001 0.000 0.284 83 G HA3 0.431 4.391 3.960 -0.001 0.000 0.284 83 G C -0.414 174.518 174.900 0.053 0.000 1.375 83 G CA 0.409 45.542 45.100 0.055 0.000 0.902 83 G HN -0.012 nan 8.290 nan 0.000 0.538 84 D N -0.257 120.171 120.400 0.047 0.000 2.092 84 D HA -0.147 4.493 4.640 -0.001 0.000 0.193 84 D C 1.874 178.195 176.300 0.035 0.000 0.994 84 D CA 1.554 55.581 54.000 0.044 0.000 0.828 84 D CB -0.043 40.779 40.800 0.037 0.000 0.963 84 D HN 0.636 nan 8.370 nan 0.000 0.450 85 E N 0.479 120.695 120.200 0.027 0.000 2.058 85 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 85 E C 2.105 178.714 176.600 0.015 0.000 0.997 85 E CA 1.104 57.515 56.400 0.019 0.000 0.801 85 E CB 0.031 29.740 29.700 0.016 0.000 0.746 85 E HN 0.242 nan 8.360 nan 0.000 0.450 86 Q N -0.487 119.322 119.800 0.016 0.000 2.119 86 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 86 Q C 1.933 177.936 176.000 0.004 0.000 0.972 86 Q CA 1.738 57.544 55.803 0.005 0.000 0.847 86 Q CB 0.111 28.850 28.738 0.002 0.000 0.903 86 Q HN 0.247 nan 8.270 nan 0.000 0.433 87 T N 0.305 114.872 114.554 0.022 0.000 2.674 87 T HA -0.156 4.194 4.350 -0.001 0.000 0.265 87 T C 1.936 176.649 174.700 0.021 0.000 1.039 87 T CA 1.665 63.783 62.100 0.031 0.000 1.150 87 T CB -0.332 68.576 68.868 0.068 0.000 0.864 87 T HN 0.518 nan 8.240 nan 0.000 0.427 88 S N 1.168 116.882 115.700 0.023 0.000 2.447 88 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 88 S C 2.065 176.668 174.600 0.006 0.000 1.006 88 S CA 0.971 59.181 58.200 0.017 0.000 0.957 88 S CB -0.415 62.797 63.200 0.020 0.000 0.773 88 S HN 0.552 nan 8.310 nan 0.000 0.507 89 Q N 1.221 121.022 119.800 0.002 0.000 2.079 89 Q HA 0.048 4.388 4.340 -0.001 0.000 0.200 89 Q C 2.259 178.252 176.000 -0.013 0.000 0.974 89 Q CA 1.254 57.054 55.803 -0.004 0.000 0.840 89 Q CB -0.543 28.192 28.738 -0.006 0.000 0.898 89 Q HN 0.710 nan 8.270 nan 0.000 0.430 90 A N -0.142 122.666 122.820 -0.021 0.000 1.873 90 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 90 A C 2.219 179.780 177.584 -0.039 0.000 1.186 90 A CA 1.421 53.434 52.037 -0.040 0.000 0.616 90 A CB -0.855 18.111 19.000 -0.056 0.000 0.823 90 A HN 0.296 nan 8.150 nan 0.000 0.442 91 V N 1.310 121.210 119.914 -0.023 0.000 2.255 91 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 91 V C 2.311 178.399 176.094 -0.009 0.000 1.051 91 V CA 2.293 64.582 62.300 -0.019 0.000 1.018 91 V CB -0.959 30.863 31.823 -0.001 0.000 0.641 91 V HN 0.582 nan 8.190 nan 0.000 0.445 92 N N -0.046 118.653 118.700 -0.003 0.000 2.166 92 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 92 N C 1.790 177.306 175.510 0.010 0.000 1.019 92 N CA 1.258 54.311 53.050 0.005 0.000 0.856 92 N CB -0.378 38.111 38.487 0.004 0.000 0.993 92 N HN 0.405 nan 8.380 nan 0.000 0.426 93 L N 0.684 121.908 121.223 0.002 0.000 2.017 93 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 93 L C 2.292 179.186 176.870 0.040 0.000 1.073 93 L CA 0.887 55.733 54.840 0.010 0.000 0.745 93 L CB -0.474 41.581 42.059 -0.008 0.000 0.894 93 L HN 0.112 nan 8.230 nan 0.000 0.432 94 L N -0.734 120.502 121.223 0.021 0.000 2.046 94 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 94 L C 2.841 179.841 176.870 0.216 0.000 1.077 94 L CA 1.331 56.225 54.840 0.091 0.000 0.747 94 L CB -0.491 41.488 42.059 -0.134 0.000 0.896 94 L HN 0.208 nan 8.230 nan 0.000 0.432 95 R N -0.112 120.452 120.500 0.107 0.000 2.073 95 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 95 R C 2.608 178.944 176.300 0.060 0.000 1.134 95 R CA 1.748 57.898 56.100 0.083 0.000 0.952 95 R CB -0.459 29.860 30.300 0.032 0.000 0.850 95 R HN 0.468 nan 8.270 nan 0.000 0.433 96 S N 0.298 116.026 115.700 0.047 0.000 2.442 96 S HA -0.064 4.405 4.470 -0.001 0.000 0.236 96 S C 1.863 176.484 174.600 0.035 0.000 1.007 96 S CA 1.026 59.244 58.200 0.029 0.000 0.965 96 S CB 0.057 63.270 63.200 0.022 0.000 0.773 96 S HN 0.347 nan 8.310 nan 0.000 0.504 97 A N 0.311 123.177 122.820 0.076 0.000 2.278 97 A HA 0.599 4.918 4.320 -0.001 0.000 0.212 97 A C 1.675 179.253 177.584 -0.010 0.000 1.213 97 A CA 0.460 52.540 52.037 0.072 0.000 0.840 97 A CB -1.011 18.089 19.000 0.167 0.000 0.866 97 A HN 1.510 nan 8.150 nan 0.000 0.489 98 G N -1.784 107.006 108.800 -0.016 0.000 2.176 98 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 98 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 98 G C -0.011 174.787 174.900 -0.170 0.000 0.986 98 G CA -0.122 44.910 45.100 -0.114 0.000 0.643 98 G HN 0.316 nan 8.290 nan 0.000 0.522 99 F N 2.210 122.142 119.950 -0.031 0.000 2.494 99 F HA 0.399 4.926 4.527 -0.001 0.000 0.369 99 F C 1.615 177.388 175.800 -0.044 0.000 1.098 99 F CA 0.473 58.455 58.000 -0.030 0.000 1.154 99 F CB 0.764 39.743 39.000 -0.037 0.000 1.103 99 F HN 0.208 nan 8.300 nan 0.000 0.549 100 E N 1.025 121.270 120.200 0.075 0.000 2.285 100 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 100 E C -0.056 176.397 176.600 -0.244 0.000 0.997 100 E CA 0.924 57.291 56.400 -0.056 0.000 0.845 100 E CB 0.013 29.700 29.700 -0.021 0.000 0.782 100 E HN 0.604 nan 8.360 nan 0.000 0.491 101 H N -0.497 118.606 119.070 0.054 0.000 2.439 101 H HA 0.240 4.796 4.556 -0.001 0.000 0.230 101 H C -1.332 173.963 175.328 -0.055 0.000 1.420 101 H CA -0.412 55.634 56.048 -0.003 0.000 1.305 101 H CB 0.538 30.293 29.762 -0.011 0.000 1.667 101 H HN -0.149 nan 8.280 nan 0.000 0.515 102 V N 1.382 121.298 119.914 0.004 0.000 2.472 102 V HA 0.525 4.644 4.120 -0.001 0.000 0.290 102 V C 0.108 176.158 176.094 -0.074 0.000 1.037 102 V CA -0.556 61.712 62.300 -0.054 0.000 0.908 102 V CB 1.600 33.404 31.823 -0.033 0.000 0.985 102 V HN 0.515 nan 8.190 nan 0.000 0.454 103 S N 2.997 118.627 115.700 -0.118 0.000 2.536 103 S HA 0.537 5.007 4.470 -0.001 0.000 0.287 103 S C -0.772 173.861 174.600 0.055 0.000 1.101 103 S CA -1.105 57.070 58.200 -0.041 0.000 0.950 103 S CB 1.670 64.826 63.200 -0.074 0.000 1.056 103 S HN 0.794 nan 8.310 nan 0.000 0.481 104 E N 1.650 121.901 120.200 0.084 0.000 2.331 104 E HA 0.253 4.602 4.350 -0.001 0.000 0.272 104 E C -0.931 175.766 176.600 0.163 0.000 1.036 104 E CA -0.747 55.719 56.400 0.110 0.000 0.864 104 E CB 0.716 30.463 29.700 0.079 0.000 1.035 104 E HN 0.302 nan 8.360 nan 0.000 0.408 105 L N 2.710 124.037 121.223 0.174 0.000 2.397 105 L HA 0.144 4.484 4.340 -0.001 0.000 0.263 105 L C 0.042 176.973 176.870 0.101 0.000 1.136 105 L CA 0.032 54.954 54.840 0.137 0.000 1.019 105 L CB -0.449 41.668 42.059 0.098 0.000 1.352 105 L HN 0.657 nan 8.230 nan 0.000 0.420 106 K N 2.141 122.596 120.400 0.092 0.000 2.511 106 K HA 0.352 4.672 4.320 -0.001 0.000 0.280 106 K C 1.276 177.915 176.600 0.064 0.000 1.008 106 K CA 0.468 56.801 56.287 0.077 0.000 1.050 106 K CB -0.392 32.151 32.500 0.071 0.000 0.889 106 K HN 1.084 nan 8.250 nan 0.000 0.484 107 G N 0.970 109.808 108.800 0.064 0.000 2.225 107 G HA2 0.088 4.048 3.960 -0.001 0.000 0.254 107 G HA3 0.088 4.048 3.960 -0.001 0.000 0.254 107 G C 1.662 176.597 174.900 0.057 0.000 0.988 107 G CA 0.963 46.096 45.100 0.055 0.000 0.625 107 G HN 2.568 nan 8.290 nan 0.000 0.527 108 G N -0.063 108.772 108.800 0.059 0.000 2.581 108 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.291 108 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.291 108 G C 1.167 176.013 174.900 -0.089 0.000 1.277 108 G CA 0.726 45.847 45.100 0.035 0.000 0.959 108 G HN 1.314 nan 8.290 nan 0.000 0.554 109 L N 0.183 121.368 121.223 -0.064 0.000 2.013 109 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 109 L C 3.432 180.343 176.870 0.068 0.000 1.073 109 L CA 2.996 57.810 54.840 -0.044 0.000 0.753 109 L CB -0.973 41.139 42.059 0.089 0.000 0.890 109 L HN 0.915 nan 8.230 nan 0.000 0.432 110 A N -0.459 122.398 122.820 0.061 0.000 1.877 110 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 110 A C 2.435 180.039 177.584 0.034 0.000 1.186 110 A CA 1.834 53.899 52.037 0.047 0.000 0.620 110 A CB -0.857 18.167 19.000 0.040 0.000 0.822 110 A HN 0.557 nan 8.150 nan 0.000 0.443 111 A N -1.302 121.541 122.820 0.037 0.000 1.940 111 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 111 A C 2.119 179.706 177.584 0.005 0.000 1.176 111 A CA 1.454 53.500 52.037 0.015 0.000 0.631 111 A CB -0.938 18.078 19.000 0.026 0.000 0.814 111 A HN 0.889 nan 8.150 nan 0.000 0.446 112 W N 0.898 122.096 121.300 -0.171 0.000 2.358 112 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 112 W C 1.763 178.185 176.519 -0.162 0.000 1.208 112 W CA 1.916 59.140 57.345 -0.202 0.000 1.274 112 W CB -0.163 29.146 29.460 -0.251 0.000 1.138 112 W HN 0.330 nan 8.180 nan 0.000 0.515 113 K N 0.299 120.666 120.400 -0.055 0.000 2.031 113 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 113 K C 2.317 178.812 176.600 -0.176 0.000 1.049 113 K CA 1.349 57.550 56.287 -0.143 0.000 0.939 113 K CB -0.697 31.787 32.500 -0.027 0.000 0.717 113 K HN 0.033 nan 8.250 nan 0.000 0.438 114 A N 1.918 124.670 122.820 -0.115 0.000 2.093 114 A HA -0.170 4.150 4.320 -0.001 0.000 0.222 114 A C 1.881 179.378 177.584 -0.145 0.000 1.162 114 A CA 1.593 53.570 52.037 -0.101 0.000 0.655 114 A CB -0.875 18.089 19.000 -0.060 0.000 0.805 114 A HN 0.566 nan 8.150 nan 0.000 0.461 115 I N -6.101 114.321 120.570 -0.248 0.000 3.877 115 I HA 0.580 4.749 4.170 -0.001 0.000 0.332 115 I C 0.857 176.771 176.117 -0.339 0.000 1.525 115 I CA 0.457 61.588 61.300 -0.282 0.000 1.146 115 I CB 0.090 37.838 38.000 -0.421 0.000 1.137 115 I HN 0.313 nan 8.210 nan 0.000 0.424 116 G N 0.957 109.555 108.800 -0.337 0.000 2.157 116 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.239 116 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.239 116 G C 0.630 175.223 174.900 -0.511 0.000 0.982 116 G CA -0.286 44.615 45.100 -0.331 0.000 0.650 116 G HN 0.896 nan 8.290 nan 0.000 0.527 117 G N 1.201 109.461 108.800 -0.899 0.000 2.343 117 G HA2 0.514 4.473 3.960 -0.001 0.000 0.254 117 G HA3 0.514 4.473 3.960 -0.001 0.000 0.254 117 G C -1.457 173.140 174.900 -0.505 0.000 1.277 117 G CA -0.057 44.094 45.100 -1.582 0.000 0.909 117 G HN 0.342 nan 8.290 nan 0.000 0.502 118 P HA 0.239 nan 4.420 nan 0.000 0.280 118 P C -0.067 177.398 177.300 0.275 0.000 1.244 118 P CA -0.153 63.006 63.100 0.098 0.000 0.784 118 P CB 1.631 33.370 31.700 0.063 0.000 0.913 119 T N 1.926 116.547 114.554 0.111 0.000 2.944 119 T HA 0.342 4.692 4.350 -0.001 0.000 0.284 119 T C -0.386 174.243 174.700 -0.118 0.000 1.010 119 T CA -0.387 61.721 62.100 0.014 0.000 1.025 119 T CB 1.086 69.948 68.868 -0.011 0.000 1.079 119 T HN 0.435 nan 8.240 nan 0.000 0.516 120 E N 0.092 120.089 120.200 -0.339 0.000 2.246 120 E HA 0.575 4.925 4.350 -0.001 0.000 0.266 120 E C -1.106 175.113 176.600 -0.635 0.000 0.880 120 E CA -0.712 55.426 56.400 -0.435 0.000 0.762 120 E CB 1.503 30.931 29.700 -0.453 0.000 1.180 120 E HN 0.822 nan 8.360 nan 0.000 0.416 121 G N 3.295 111.919 108.800 -0.294 0.000 2.620 121 G HA2 0.540 4.500 3.960 -0.001 0.000 0.301 121 G HA3 0.540 4.500 3.960 -0.001 0.000 0.301 121 G C -1.070 173.803 174.900 -0.045 0.000 1.347 121 G CA -0.568 44.424 45.100 -0.181 0.000 0.971 121 G HN 0.385 nan 8.290 nan 0.000 0.488 122 I N 0.457 121.040 120.570 0.023 0.000 2.713 122 I HA 0.576 4.746 4.170 -0.001 0.000 0.300 122 I C 0.464 176.602 176.117 0.036 0.000 1.009 122 I CA -0.348 60.987 61.300 0.059 0.000 1.305 122 I CB 1.341 39.406 38.000 0.108 0.000 1.430 122 I HN 0.365 nan 8.210 nan 0.000 0.546 134 Y N 1.167 121.477 120.300 0.016 0.000 2.314 134 Y HA 0.179 4.729 4.550 -0.001 0.000 0.294 134 Y C 2.133 178.041 175.900 0.013 0.000 1.119 134 Y CA 1.719 59.829 58.100 0.017 0.000 1.179 134 Y CB -1.258 37.209 38.460 0.012 0.000 1.025 134 Y HN 0.068 nan 8.280 nan 0.000 0.541 135 N N 0.534 119.240 118.700 0.010 0.000 2.120 135 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 135 N C 2.301 177.821 175.510 0.016 0.000 1.024 135 N CA 1.485 54.540 53.050 0.008 0.000 0.852 135 N CB -0.149 38.343 38.487 0.008 0.000 1.003 135 N HN 0.495 nan 8.380 nan 0.000 0.424 136 V N 1.830 121.757 119.914 0.021 0.000 2.231 136 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 136 V C 2.495 178.610 176.094 0.036 0.000 1.054 136 V CA 2.690 65.007 62.300 0.029 0.000 1.015 136 V CB -1.448 30.391 31.823 0.026 0.000 0.638 136 V HN 0.220 nan 8.190 nan 0.000 0.444 137 V N 0.007 119.942 119.914 0.035 0.000 2.343 137 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 137 V C 2.694 178.808 176.094 0.034 0.000 1.051 137 V CA 2.930 65.256 62.300 0.044 0.000 1.036 137 V CB -1.324 30.531 31.823 0.052 0.000 0.654 137 V HN 0.948 nan 8.190 nan 0.000 0.451 138 S N 0.193 115.902 115.700 0.014 0.000 2.383 138 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 138 S C 1.557 176.147 174.600 -0.016 0.000 1.026 138 S CA 0.567 58.758 58.200 -0.016 0.000 0.981 138 S CB -0.469 62.712 63.200 -0.031 0.000 0.818 138 S HN 0.685 nan 8.310 nan 0.000 0.472 142 N N 0.674 119.345 118.700 -0.047 0.000 2.120 142 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 142 N C 1.272 176.731 175.510 -0.085 0.000 1.024 142 N CA 1.604 54.595 53.050 -0.099 0.000 0.852 142 N CB -0.063 38.327 38.487 -0.162 0.000 1.003 142 N HN 0.330 nan 8.380 nan 0.000 0.424 143 H N 0.436 119.507 119.070 0.001 0.000 2.389 143 H HA 0.097 4.653 4.556 -0.001 0.000 0.299 143 H C 2.106 177.443 175.328 0.015 0.000 1.081 143 H CA 0.811 56.865 56.048 0.010 0.000 1.345 143 H CB 0.101 29.868 29.762 0.008 0.000 1.393 143 H HN 0.084 nan 8.280 nan 0.000 0.520 144 L N 0.244 121.545 121.223 0.129 0.000 2.093 144 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 144 L C 2.118 179.021 176.870 0.054 0.000 1.085 144 L CA 1.132 56.021 54.840 0.082 0.000 0.755 144 L CB -0.216 41.885 42.059 0.070 0.000 0.904 144 L HN 0.402 nan 8.230 nan 0.000 0.435 145 E N 0.390 120.607 120.200 0.029 0.000 2.072 145 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 145 E C 1.674 178.289 176.600 0.024 0.000 0.985 145 E CA 1.383 57.786 56.400 0.005 0.000 0.801 145 E CB -0.277 29.400 29.700 -0.037 0.000 0.750 145 E HN 0.623 nan 8.360 nan 0.000 0.452 146 N N 0.786 119.513 118.700 0.046 0.000 2.453 146 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 146 N C 1.646 177.222 175.510 0.109 0.000 1.041 146 N CA 0.317 53.425 53.050 0.096 0.000 0.900 146 N CB 0.061 38.608 38.487 0.100 0.000 0.961 146 N HN 0.107 nan 8.380 nan 0.000 0.443 147 Q N 1.022 120.872 119.800 0.083 0.000 2.280 147 Q HA 0.094 4.434 4.340 -0.001 0.000 0.201 147 Q C -0.299 175.730 176.000 0.048 0.000 0.890 147 Q CA -0.056 55.790 55.803 0.072 0.000 0.947 147 Q CB 0.403 29.181 28.738 0.067 0.000 1.081 147 Q HN 0.164 nan 8.270 nan 0.000 0.502 148 K N 0.868 121.290 120.400 0.037 0.000 2.270 148 K HA -0.016 4.303 4.320 -0.001 0.000 0.276 148 K C 0.904 177.511 176.600 0.012 0.000 1.023 148 K CA -0.188 56.108 56.287 0.015 0.000 0.955 148 K CB 1.104 33.603 32.500 -0.001 0.000 0.975 148 K HN -0.131 nan 8.250 nan 0.000 0.471 149 K N 3.241 123.641 120.400 -0.001 0.000 2.052 149 K HA -0.260 4.060 4.320 -0.001 0.000 0.215 149 K C 1.595 178.194 176.600 -0.001 0.000 1.053 149 K CA 2.456 58.743 56.287 -0.001 0.000 0.934 149 K CB -0.065 32.425 32.500 -0.017 0.000 0.717 149 K HN 0.723 nan 8.250 nan 0.000 0.450 150 E N 0.192 120.382 120.200 -0.017 0.000 2.107 150 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 150 E C 2.021 178.615 176.600 -0.009 0.000 0.982 150 E CA 1.467 57.860 56.400 -0.013 0.000 0.809 150 E CB -0.592 29.091 29.700 -0.028 0.000 0.756 150 E HN 0.192 nan 8.360 nan 0.000 0.459 151 V N 1.805 121.705 119.914 -0.024 0.000 2.490 151 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 151 V C 2.587 178.644 176.094 -0.061 0.000 1.061 151 V CA 1.280 63.540 62.300 -0.067 0.000 1.064 151 V CB -0.528 31.271 31.823 -0.041 0.000 0.670 151 V HN 0.196 nan 8.190 nan 0.000 0.461 152 L N -0.643 120.602 121.223 0.036 0.000 2.291 152 L HA -0.069 4.271 4.340 -0.001 0.000 0.214 152 L C 2.651 179.563 176.870 0.071 0.000 1.120 152 L CA 0.960 55.857 54.840 0.095 0.000 0.799 152 L CB -0.402 41.704 42.059 0.078 0.000 0.925 152 L HN 0.299 nan 8.230 nan 0.000 0.446 153 E N -0.242 119.982 120.200 0.041 0.000 2.046 153 E HA -0.241 4.109 4.350 -0.001 0.000 0.190 153 E C 1.979 178.606 176.600 0.044 0.000 0.982 153 E CA 1.107 57.531 56.400 0.040 0.000 0.800 153 E CB -0.065 29.656 29.700 0.035 0.000 0.756 153 E HN 0.475 nan 8.360 nan 0.000 0.449 154 H N -0.592 118.432 119.070 -0.077 0.000 2.489 154 H HA -0.059 4.496 4.556 -0.001 0.000 0.293 154 H C 1.506 176.796 175.328 -0.064 0.000 1.066 154 H CA 1.961 57.945 56.048 -0.107 0.000 1.305 154 H CB -0.008 29.638 29.762 -0.194 0.000 1.386 154 H HN 0.285 nan 8.280 nan 0.000 0.551 155 H N -2.333 116.709 119.070 -0.047 0.000 2.553 155 H HA 0.168 4.723 4.556 -0.001 0.000 0.276 155 H C 1.327 176.611 175.328 -0.072 0.000 0.979 155 H CA 0.244 56.238 56.048 -0.090 0.000 1.268 155 H CB 0.239 29.995 29.762 -0.009 0.000 1.450 155 H HN 0.552 nan 8.280 nan 0.000 0.527 156 H N 0.000 119.117 119.070 0.078 0.000 2.539 156 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 156 H CA 0.000 56.069 56.048 0.036 0.000 1.023 156 H CB 0.000 29.784 29.762 0.037 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496