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 2gex_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTANKERCL EXVAAWNRWD VSGVVAHWAP DVVHYDDEDK PVSAEEVVRR DATA SEQUENCE XNSAVEAFPD LRLDVRSIVG EGDRVXLRIT CSATHQGVFX GIAPTGRKVR DATA SEQUENCE WTYLEELRFS EAGKVVEHWD VFNFSPLFRD LGVVPDGLKL AAALEH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.554 174.600 -0.077 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 T N 1.704 116.222 114.554 -0.060 0.000 2.746 3 T HA -0.036 4.314 4.350 0.000 0.000 0.267 3 T C 1.779 176.424 174.700 -0.092 0.000 1.039 3 T CA 2.365 64.422 62.100 -0.072 0.000 1.142 3 T CB -0.916 67.929 68.868 -0.040 0.000 0.866 3 T HN 0.729 nan 8.240 nan 0.000 0.444 4 T N 1.867 116.379 114.554 -0.070 0.000 2.674 4 T HA -0.033 4.317 4.350 0.000 0.000 0.265 4 T C 2.378 177.025 174.700 -0.087 0.000 1.039 4 T CA 1.251 63.312 62.100 -0.064 0.000 1.150 4 T CB -0.587 68.255 68.868 -0.043 0.000 0.864 4 T HN 0.420 nan 8.240 nan 0.000 0.427 5 A N 2.416 125.179 122.820 -0.095 0.000 1.883 5 A HA -0.194 4.126 4.320 0.000 0.000 0.217 5 A C 2.224 179.681 177.584 -0.210 0.000 1.186 5 A CA 1.787 53.758 52.037 -0.110 0.000 0.624 5 A CB -0.795 18.154 19.000 -0.085 0.000 0.822 5 A HN 0.411 nan 8.150 nan 0.000 0.444 6 N N 0.262 118.760 118.700 -0.335 0.000 2.094 6 N HA -0.163 4.577 4.740 0.000 0.000 0.191 6 N C 1.607 176.858 175.510 -0.432 0.000 1.023 6 N CA 1.693 54.328 53.050 -0.693 0.000 0.857 6 N CB -0.360 37.695 38.487 -0.719 0.000 1.013 6 N HN 0.574 nan 8.380 nan 0.000 0.426 7 K N 0.906 121.182 120.400 -0.207 0.000 2.057 7 K HA -0.090 4.231 4.320 0.000 0.000 0.207 7 K C 1.862 178.421 176.600 -0.068 0.000 1.049 7 K CA 0.929 57.159 56.287 -0.095 0.000 0.931 7 K CB -0.147 32.318 32.500 -0.059 0.000 0.714 7 K HN 0.356 nan 8.250 nan 0.000 0.440 8 E N 0.366 120.521 120.200 -0.076 0.000 2.153 8 E HA -0.131 4.220 4.350 0.000 0.000 0.194 8 E C 2.092 178.676 176.600 -0.028 0.000 0.988 8 E CA 0.650 57.026 56.400 -0.039 0.000 0.811 8 E CB 0.205 29.886 29.700 -0.031 0.000 0.746 8 E HN 0.147 nan 8.360 nan 0.000 0.466 9 R N 0.049 120.516 120.500 -0.054 0.000 2.075 9 R HA -0.092 4.248 4.340 0.000 0.000 0.232 9 R C 2.381 178.652 176.300 -0.047 0.000 1.126 9 R CA 0.880 56.971 56.100 -0.015 0.000 0.963 9 R CB -1.102 29.231 30.300 0.054 0.000 0.858 9 R HN 0.311 nan 8.270 nan 0.000 0.435 10 C N 0.935 120.264 119.300 0.048 0.000 2.425 10 C HA -0.002 4.458 4.460 0.000 0.000 0.277 10 C C 2.841 177.864 174.990 0.056 0.000 1.280 10 C CA 0.412 59.497 59.018 0.112 0.000 1.744 10 C CB -1.030 26.800 27.740 0.149 0.000 1.989 10 C HN 0.382 nan 8.230 nan 0.000 0.491 11 L N 0.159 121.394 121.223 0.021 0.000 2.141 11 L HA -0.062 4.278 4.340 0.000 0.000 0.209 11 L C 1.474 178.352 176.870 0.012 0.000 1.094 11 L CA 1.000 55.851 54.840 0.019 0.000 0.763 11 L CB -0.701 41.362 42.059 0.007 0.000 0.908 11 L HN 0.497 nan 8.230 nan 0.000 0.437 15 A N 0.572 123.438 122.820 0.077 0.000 1.930 15 A HA 0.105 4.425 4.320 0.000 0.000 0.217 15 A C 2.190 179.771 177.584 -0.004 0.000 1.175 15 A CA 2.509 54.556 52.037 0.017 0.000 0.627 15 A CB -0.493 18.509 19.000 0.004 0.000 0.815 15 A HN 0.920 nan 8.150 nan 0.000 0.443 16 A N -1.571 121.264 122.820 0.024 0.000 1.930 16 A HA -0.124 4.196 4.320 0.000 0.000 0.217 16 A C 1.969 179.528 177.584 -0.043 0.000 1.175 16 A CA 1.215 53.234 52.037 -0.030 0.000 0.627 16 A CB -0.839 18.139 19.000 -0.036 0.000 0.815 16 A HN 0.735 nan 8.150 nan 0.000 0.443 17 W N 0.583 121.867 121.300 -0.027 0.000 2.358 17 W HA -0.141 4.519 4.660 0.000 0.000 0.303 17 W C 2.006 178.424 176.519 -0.170 0.000 1.208 17 W CA 1.213 58.552 57.345 -0.011 0.000 1.274 17 W CB -0.145 29.345 29.460 0.049 0.000 1.138 17 W HN 0.316 nan 8.180 nan 0.000 0.515 18 N N 0.050 118.757 118.700 0.012 0.000 2.453 18 N HA -0.092 4.648 4.740 0.000 0.000 0.183 18 N C 1.115 176.106 175.510 -0.866 0.000 1.041 18 N CA 1.052 53.924 53.050 -0.297 0.000 0.900 18 N CB -0.342 38.047 38.487 -0.163 0.000 0.961 18 N HN 0.300 nan 8.380 nan 0.000 0.443 19 R N -0.425 119.671 120.500 -0.673 0.000 2.388 19 R HA 0.064 4.405 4.340 0.000 0.000 0.247 19 R C -0.261 175.810 176.300 -0.382 0.000 0.931 19 R CA -0.238 55.409 56.100 -0.755 0.000 1.082 19 R CB 0.112 30.244 30.300 -0.279 0.000 1.135 19 R HN 0.184 nan 8.270 nan 0.000 0.525 20 W N 0.675 122.040 121.300 0.109 0.000 4.706 20 W HA -0.207 4.453 4.660 0.001 0.000 0.366 20 W C -0.537 175.979 176.519 -0.005 0.000 1.382 20 W CA 0.321 57.723 57.345 0.094 0.000 0.832 20 W CB -2.442 27.080 29.460 0.104 0.000 2.504 20 W HN 0.202 nan 8.180 nan 0.000 1.403 21 D N 0.184 120.593 120.400 0.014 0.000 2.479 21 D HA 0.455 5.095 4.640 0.000 0.000 0.247 21 D C 0.856 177.031 176.300 -0.208 0.000 1.119 21 D CA -0.284 53.680 54.000 -0.060 0.000 0.922 21 D CB 0.902 41.671 40.800 -0.051 0.000 1.014 21 D HN -0.174 nan 8.370 nan 0.000 0.510 22 V N 2.552 122.322 119.914 -0.240 0.000 2.343 22 V HA -0.222 3.898 4.120 0.000 0.000 0.247 22 V C 2.390 178.276 176.094 -0.347 0.000 1.051 22 V CA 2.242 64.314 62.300 -0.381 0.000 1.036 22 V CB -0.613 31.043 31.823 -0.278 0.000 0.654 22 V HN 0.685 nan 8.190 nan 0.000 0.451 23 S N 0.441 115.996 115.700 -0.241 0.000 2.453 23 S HA -0.017 4.453 4.470 0.000 0.000 0.231 23 S C 2.023 176.487 174.600 -0.228 0.000 1.005 23 S CA 0.993 59.048 58.200 -0.242 0.000 0.949 23 S CB -0.414 62.688 63.200 -0.164 0.000 0.774 23 S HN 0.531 nan 8.310 nan 0.000 0.510 24 G N 1.719 110.411 108.800 -0.179 0.000 2.408 24 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 24 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 24 G C 1.364 176.221 174.900 -0.072 0.000 1.150 24 G CA 0.968 46.001 45.100 -0.111 0.000 0.776 24 G HN 0.470 nan 8.290 nan 0.000 0.542 25 V N 0.723 120.518 119.914 -0.199 0.000 2.244 25 V HA -0.162 3.958 4.120 0.000 0.000 0.244 25 V C 2.970 178.835 176.094 -0.380 0.000 1.042 25 V CA 1.451 63.642 62.300 -0.180 0.000 1.006 25 V CB -0.784 30.831 31.823 -0.347 0.000 0.641 25 V HN 0.208 nan 8.190 nan 0.000 0.446 26 V N 0.690 120.143 119.914 -0.767 0.000 2.546 26 V HA -0.291 3.829 4.120 0.000 0.000 0.254 26 V C 2.629 178.295 176.094 -0.714 0.000 1.076 26 V CA 1.851 63.344 62.300 -1.345 0.000 1.087 26 V CB -1.254 29.941 31.823 -1.046 0.000 0.674 26 V HN 0.579 nan 8.190 nan 0.000 0.470 27 A N -1.033 121.558 122.820 -0.382 0.000 2.125 27 A HA -0.206 4.114 4.320 0.000 0.000 0.219 27 A C 1.804 179.241 177.584 -0.246 0.000 1.156 27 A CA 1.517 53.394 52.037 -0.267 0.000 0.671 27 A CB -0.714 18.131 19.000 -0.259 0.000 0.794 27 A HN 0.719 nan 8.150 nan 0.000 0.459 28 H N -2.575 116.452 119.070 -0.070 0.000 2.539 28 H HA 0.062 4.618 4.556 0.000 0.000 0.267 28 H C -0.302 175.195 175.328 0.283 0.000 0.982 28 H CA 0.104 56.232 56.048 0.133 0.000 1.146 28 H CB 0.124 30.014 29.762 0.213 0.000 1.382 28 H HN 0.568 nan 8.280 nan 0.000 0.577 29 W N 1.302 122.663 121.300 0.102 0.000 2.316 29 W HA 0.591 5.252 4.660 0.001 0.000 0.321 29 W C 0.507 177.033 176.519 0.011 0.000 1.203 29 W CA -2.039 55.328 57.345 0.036 0.000 1.214 29 W CB 0.082 29.565 29.460 0.039 0.000 1.169 29 W HN -0.010 nan 8.180 nan 0.000 0.561 30 A N 5.603 128.544 122.820 0.202 0.000 2.492 30 A HA 0.192 4.512 4.320 0.000 0.000 0.236 30 A C -0.977 176.684 177.584 0.128 0.000 1.078 30 A CA -0.564 51.541 52.037 0.115 0.000 0.773 30 A CB -0.207 18.819 19.000 0.043 0.000 1.023 30 A HN 0.501 nan 8.150 nan 0.000 0.504 31 P HA -0.030 nan 4.420 nan 0.000 0.231 31 P C 0.075 177.408 177.300 0.054 0.000 1.168 31 P CA 1.018 64.170 63.100 0.087 0.000 0.779 31 P CB 0.085 31.818 31.700 0.056 0.000 0.844 32 D N -0.285 120.127 120.400 0.020 0.000 2.525 32 D HA 0.037 4.677 4.640 0.000 0.000 0.229 32 D C 0.340 176.592 176.300 -0.079 0.000 1.202 32 D CA -0.768 53.221 54.000 -0.020 0.000 0.828 32 D CB -0.442 40.349 40.800 -0.017 0.000 1.008 32 D HN -0.073 nan 8.370 nan 0.000 0.493 33 V N 0.800 120.654 119.914 -0.100 0.000 2.673 33 V HA 0.046 4.167 4.120 0.000 0.000 0.303 33 V C -0.188 175.681 176.094 -0.375 0.000 1.046 33 V CA -0.031 62.102 62.300 -0.277 0.000 1.126 33 V CB 1.208 32.798 31.823 -0.387 0.000 0.934 33 V HN 0.081 nan 8.190 nan 0.000 0.487 34 V N 7.510 127.116 119.914 -0.513 0.000 2.435 34 V HA 0.489 4.610 4.120 0.000 0.000 0.290 34 V C -0.079 175.445 176.094 -0.950 0.000 1.030 34 V CA -0.697 61.221 62.300 -0.635 0.000 0.881 34 V CB 1.420 32.865 31.823 -0.630 0.000 0.983 34 V HN 0.918 nan 8.190 nan 0.000 0.445 35 H N 3.900 122.536 119.070 -0.724 0.000 2.467 35 H HA 0.488 5.044 4.556 0.000 0.000 0.326 35 H C -1.388 173.543 175.328 -0.663 0.000 1.094 35 H CA -0.194 55.484 56.048 -0.617 0.000 1.253 35 H CB 1.609 31.100 29.762 -0.452 0.000 1.439 35 H HN 0.555 nan 8.280 nan 0.000 0.479 36 Y N 0.742 120.915 120.300 -0.211 0.000 2.468 36 Y HA 0.076 4.626 4.550 0.000 0.000 0.342 36 Y C 0.830 176.777 175.900 0.078 0.000 1.021 36 Y CA -0.935 57.082 58.100 -0.138 0.000 1.079 36 Y CB 0.883 39.120 38.460 -0.372 0.000 1.226 36 Y HN 0.569 nan 8.280 nan 0.000 0.460 37 D N 1.362 121.933 120.400 0.284 0.000 2.309 37 D HA -0.149 4.492 4.640 0.000 0.000 0.232 37 D C 0.964 177.460 176.300 0.325 0.000 1.319 37 D CA 0.897 55.063 54.000 0.277 0.000 0.884 37 D CB 0.487 41.422 40.800 0.225 0.000 1.237 37 D HN 0.760 nan 8.370 nan 0.000 0.507 38 D N -0.270 120.292 120.400 0.269 0.000 2.310 38 D HA -0.169 4.472 4.640 0.000 0.000 0.212 38 D C 0.431 176.837 176.300 0.177 0.000 0.965 38 D CA 1.067 55.198 54.000 0.217 0.000 0.879 38 D CB -0.181 40.727 40.800 0.180 0.000 0.921 38 D HN 0.447 nan 8.370 nan 0.000 0.510 39 E N 0.271 120.579 120.200 0.179 0.000 2.496 39 E HA 0.099 4.449 4.350 0.000 0.000 0.202 39 E C -0.591 176.096 176.600 0.145 0.000 1.021 39 E CA -0.195 56.284 56.400 0.132 0.000 1.015 39 E CB 0.101 29.866 29.700 0.108 0.000 1.102 39 E HN 0.134 nan 8.360 nan 0.000 0.452 40 D N 1.429 121.957 120.400 0.213 0.000 2.983 40 D HA -0.173 4.467 4.640 0.000 0.000 0.225 40 D C -0.164 176.284 176.300 0.247 0.000 1.174 40 D CA 1.058 55.151 54.000 0.155 0.000 0.831 40 D CB -0.462 40.352 40.800 0.024 0.000 1.104 40 D HN 0.074 nan 8.370 nan 0.000 0.421 41 K N 0.435 120.999 120.400 0.274 0.000 2.201 41 K HA 0.346 4.666 4.320 0.000 0.000 0.278 41 K C -2.567 174.176 176.600 0.239 0.000 1.027 41 K CA -2.010 54.422 56.287 0.242 0.000 0.909 41 K CB 1.057 33.642 32.500 0.142 0.000 1.062 41 K HN -0.152 nan 8.250 nan 0.000 0.465 42 P HA -0.030 nan 4.420 nan 0.000 0.265 42 P C -1.045 176.221 177.300 -0.058 0.000 1.193 42 P CA -0.160 62.872 63.100 -0.113 0.000 0.765 42 P CB 0.663 32.297 31.700 -0.111 0.000 0.823 43 V N 2.805 122.662 119.914 -0.096 0.000 2.555 43 V HA 0.310 4.430 4.120 0.000 0.000 0.302 43 V C 0.385 176.429 176.094 -0.083 0.000 1.038 43 V CA -0.649 61.621 62.300 -0.049 0.000 0.887 43 V CB 1.826 33.640 31.823 -0.014 0.000 0.991 43 V HN 0.631 nan 8.190 nan 0.000 0.434 44 S N 3.631 119.293 115.700 -0.064 0.000 2.549 44 S HA 0.314 4.784 4.470 0.000 0.000 0.283 44 S C 1.402 175.945 174.600 -0.096 0.000 1.320 44 S CA 0.159 58.321 58.200 -0.064 0.000 1.058 44 S CB 1.361 64.537 63.200 -0.039 0.000 0.882 44 S HN 1.247 nan 8.310 nan 0.000 0.498 45 A N 2.417 125.191 122.820 -0.076 0.000 1.948 45 A HA -0.193 4.127 4.320 0.000 0.000 0.220 45 A C 2.129 179.694 177.584 -0.032 0.000 1.177 45 A CA 1.955 53.947 52.037 -0.076 0.000 0.636 45 A CB -1.185 17.848 19.000 0.056 0.000 0.815 45 A HN 1.041 nan 8.150 nan 0.000 0.449 46 E N -0.631 119.559 120.200 -0.016 0.000 2.058 46 E HA -0.240 4.110 4.350 0.000 0.000 0.194 46 E C 1.921 178.510 176.600 -0.018 0.000 0.997 46 E CA 1.456 57.851 56.400 -0.008 0.000 0.801 46 E CB -0.089 29.604 29.700 -0.011 0.000 0.746 46 E HN 0.586 nan 8.360 nan 0.000 0.450 47 E N 0.012 120.192 120.200 -0.034 0.000 2.107 47 E HA -0.108 4.242 4.350 0.000 0.000 0.191 47 E C 2.289 178.874 176.600 -0.024 0.000 0.982 47 E CA 0.694 57.076 56.400 -0.030 0.000 0.809 47 E CB -0.044 29.638 29.700 -0.030 0.000 0.756 47 E HN 0.197 nan 8.360 nan 0.000 0.459 48 V N 1.071 120.941 119.914 -0.073 0.000 2.287 48 V HA -0.233 3.888 4.120 0.000 0.000 0.248 48 V C 2.553 178.679 176.094 0.053 0.000 1.053 48 V CA 1.428 63.683 62.300 -0.075 0.000 1.027 48 V CB -0.557 31.014 31.823 -0.420 0.000 0.646 48 V HN 0.068 nan 8.190 nan 0.000 0.447 49 V N -0.294 119.654 119.914 0.057 0.000 2.358 49 V HA -0.233 3.888 4.120 0.000 0.000 0.246 49 V C 2.550 178.672 176.094 0.047 0.000 1.047 49 V CA 2.234 64.576 62.300 0.069 0.000 1.035 49 V CB -0.747 31.105 31.823 0.047 0.000 0.658 49 V HN 0.486 nan 8.190 nan 0.000 0.452 50 R N 0.676 121.191 120.500 0.025 0.000 2.096 50 R HA -0.152 4.188 4.340 0.000 0.000 0.240 50 R C 1.677 177.994 176.300 0.028 0.000 1.139 50 R CA 1.650 57.755 56.100 0.008 0.000 0.952 50 R CB -0.304 29.985 30.300 -0.020 0.000 0.854 50 R HN 0.535 nan 8.270 nan 0.000 0.436 54 S N 1.117 116.908 115.700 0.151 0.000 2.368 54 S HA 0.060 4.530 4.470 0.000 0.000 0.225 54 S C 1.913 176.733 174.600 0.365 0.000 1.030 54 S CA 1.701 59.998 58.200 0.162 0.000 0.999 54 S CB -0.146 63.028 63.200 -0.045 0.000 0.844 54 S HN 0.441 nan 8.310 nan 0.000 0.459 55 A N 0.728 123.878 122.820 0.550 0.000 1.908 55 A HA -0.041 4.279 4.320 0.000 0.000 0.218 55 A C 2.300 180.086 177.584 0.335 0.000 1.181 55 A CA 1.819 54.133 52.037 0.461 0.000 0.627 55 A CB -1.013 18.383 19.000 0.659 0.000 0.818 55 A HN 0.440 nan 8.150 nan 0.000 0.445 56 V N -0.025 120.094 119.914 0.341 0.000 2.343 56 V HA -0.253 3.867 4.120 0.000 0.000 0.247 56 V C 2.522 178.668 176.094 0.087 0.000 1.051 56 V CA 2.279 64.734 62.300 0.258 0.000 1.036 56 V CB -0.607 31.353 31.823 0.229 0.000 0.654 56 V HN 0.773 nan 8.190 nan 0.000 0.451 57 E N 0.024 120.257 120.200 0.055 0.000 2.107 57 E HA -0.161 4.189 4.350 0.000 0.000 0.191 57 E C 2.175 178.734 176.600 -0.067 0.000 0.982 57 E CA 1.190 57.586 56.400 -0.007 0.000 0.809 57 E CB -0.094 29.611 29.700 0.009 0.000 0.756 57 E HN 0.573 nan 8.360 nan 0.000 0.459 58 A N 0.172 122.897 122.820 -0.158 0.000 1.970 58 A HA 0.019 4.339 4.320 0.000 0.000 0.216 58 A C 0.373 177.701 177.584 -0.427 0.000 1.170 58 A CA 0.489 52.288 52.037 -0.397 0.000 0.645 58 A CB 0.084 18.605 19.000 -0.797 0.000 0.816 58 A HN 0.203 nan 8.150 nan 0.000 0.447 59 F N -0.131 119.861 119.950 0.070 0.000 2.564 59 F HA 0.346 4.873 4.527 0.000 0.000 0.361 59 F C -1.839 173.908 175.800 -0.089 0.000 1.161 59 F CA -2.921 55.097 58.000 0.031 0.000 1.198 59 F CB 1.181 40.222 39.000 0.068 0.000 1.424 59 F HN 0.041 nan 8.300 nan 0.000 0.517 60 P HA -0.151 nan 4.420 nan 0.000 0.220 60 P C 0.557 177.553 177.300 -0.507 0.000 1.148 60 P CA 1.462 64.345 63.100 -0.362 0.000 0.803 60 P CB 0.284 31.840 31.700 -0.240 0.000 0.782 61 D N -1.109 119.236 120.400 -0.091 0.000 2.501 61 D HA 0.049 4.689 4.640 0.000 0.000 0.226 61 D C 0.517 176.992 176.300 0.291 0.000 1.198 61 D CA -0.885 53.178 54.000 0.105 0.000 0.830 61 D CB -0.910 39.941 40.800 0.084 0.000 1.014 61 D HN 0.014 nan 8.370 nan 0.000 0.496 62 L N 1.585 123.035 121.223 0.378 0.000 2.578 62 L HA 0.160 4.501 4.340 0.000 0.000 0.279 62 L C -0.108 176.953 176.870 0.319 0.000 1.227 62 L CA 0.558 55.593 54.840 0.325 0.000 0.900 62 L CB 0.207 42.541 42.059 0.459 0.000 1.144 62 L HN 0.083 nan 8.230 nan 0.000 0.496 63 R N 4.524 125.058 120.500 0.057 0.000 2.532 63 R HA 0.654 4.995 4.340 0.000 0.000 0.297 63 R C -2.084 174.147 176.300 -0.116 0.000 0.984 63 R CA -0.550 55.553 56.100 0.005 0.000 0.884 63 R CB 0.998 31.298 30.300 -0.000 0.000 1.182 63 R HN 0.604 nan 8.270 nan 0.000 0.442 64 L N 3.547 124.715 121.223 -0.093 0.000 2.280 64 L HA 0.409 4.749 4.340 0.000 0.000 0.287 64 L C -0.804 176.013 176.870 -0.089 0.000 1.023 64 L CA -0.274 54.486 54.840 -0.134 0.000 0.819 64 L CB 1.723 43.711 42.059 -0.119 0.000 1.212 64 L HN 0.629 nan 8.230 nan 0.000 0.420 65 D N 2.981 123.318 120.400 -0.106 0.000 2.427 65 D HA 0.221 4.861 4.640 0.000 0.000 0.226 65 D C -0.655 175.609 176.300 -0.060 0.000 1.076 65 D CA -0.375 53.580 54.000 -0.075 0.000 0.849 65 D CB 1.380 42.130 40.800 -0.084 0.000 1.052 65 D HN 0.104 nan 8.370 nan 0.000 0.515 66 V N 6.486 126.377 119.914 -0.039 0.000 2.425 66 V HA 0.059 4.179 4.120 0.000 0.000 0.276 66 V C 1.745 177.817 176.094 -0.037 0.000 1.017 66 V CA 0.104 62.385 62.300 -0.032 0.000 1.062 66 V CB 0.562 32.376 31.823 -0.015 0.000 0.997 66 V HN 0.441 nan 8.190 nan 0.000 0.476 67 R N 2.693 123.167 120.500 -0.044 0.000 2.189 67 R HA 0.192 4.533 4.340 0.000 0.000 0.203 67 R C 0.791 177.068 176.300 -0.038 0.000 1.012 67 R CA 0.715 56.790 56.100 -0.043 0.000 1.015 67 R CB 0.417 30.688 30.300 -0.048 0.000 0.938 67 R HN 0.715 nan 8.270 nan 0.000 0.472 68 S N -0.486 115.190 115.700 -0.041 0.000 2.552 68 S HA 0.563 5.033 4.470 0.000 0.000 0.272 68 S C -1.451 173.126 174.600 -0.039 0.000 1.150 68 S CA -0.837 57.340 58.200 -0.039 0.000 0.849 68 S CB 1.540 64.715 63.200 -0.042 0.000 1.113 68 S HN 0.134 nan 8.310 nan 0.000 0.458 69 I N 3.256 123.806 120.570 -0.033 0.000 2.627 69 I HA 0.643 4.813 4.170 0.000 0.000 0.288 69 I C -1.650 174.451 176.117 -0.027 0.000 1.202 69 I CA -0.707 60.576 61.300 -0.028 0.000 1.050 69 I CB 1.668 39.658 38.000 -0.016 0.000 1.264 69 I HN 0.843 nan 8.210 nan 0.000 0.429 70 V N 3.722 123.618 119.914 -0.029 0.000 2.656 70 V HA 1.032 5.152 4.120 0.000 0.000 0.307 70 V C -0.231 175.851 176.094 -0.020 0.000 1.051 70 V CA -0.206 62.078 62.300 -0.028 0.000 0.893 70 V CB 1.345 33.147 31.823 -0.035 0.000 0.999 70 V HN 0.811 nan 8.190 nan 0.000 0.426 71 G N 2.207 110.995 108.800 -0.019 0.000 2.482 71 G HA2 0.734 4.694 3.960 0.000 0.000 0.317 71 G HA3 0.734 4.694 3.960 0.000 0.000 0.317 71 G C -1.372 173.519 174.900 -0.014 0.000 1.241 71 G CA -0.591 44.503 45.100 -0.011 0.000 0.967 71 G HN 1.109 nan 8.290 nan 0.000 0.482 72 E N 0.577 120.774 120.200 -0.005 0.000 2.335 72 E HA 0.489 4.840 4.350 0.000 0.000 0.280 72 E C 0.760 177.364 176.600 0.007 0.000 0.918 72 E CA 0.038 56.434 56.400 -0.007 0.000 0.765 72 E CB 1.541 31.231 29.700 -0.015 0.000 1.218 72 E HN 1.347 nan 8.360 nan 0.000 0.425 73 G N 4.304 113.108 108.800 0.007 0.000 2.660 73 G HA2 -0.396 3.564 3.960 0.000 0.000 0.321 73 G HA3 -0.396 3.564 3.960 0.000 0.000 0.321 73 G C 0.488 175.413 174.900 0.042 0.000 1.246 73 G CA 0.968 46.080 45.100 0.021 0.000 1.000 73 G HN 0.811 nan 8.290 nan 0.000 0.550 74 D N 1.211 121.655 120.400 0.073 0.000 2.340 74 D HA 0.166 4.806 4.640 0.000 0.000 0.217 74 D C 1.116 177.540 176.300 0.207 0.000 1.081 74 D CA 0.241 54.323 54.000 0.136 0.000 0.842 74 D CB -0.027 40.859 40.800 0.144 0.000 0.934 74 D HN 0.687 nan 8.370 nan 0.000 0.511 75 R N -0.073 120.510 120.500 0.138 0.000 2.664 75 R HA 0.734 5.074 4.340 0.000 0.000 0.286 75 R C -0.647 175.729 176.300 0.127 0.000 0.967 75 R CA -0.916 55.271 56.100 0.145 0.000 0.933 75 R CB 2.592 32.922 30.300 0.050 0.000 1.146 75 R HN -0.143 nan 8.270 nan 0.000 0.468 79 R N 2.518 122.953 120.500 -0.108 0.000 2.343 79 R HA 0.881 5.221 4.340 0.000 0.000 0.320 79 R C -1.585 174.663 176.300 -0.087 0.000 0.956 79 R CA -0.383 55.648 56.100 -0.114 0.000 0.836 79 R CB 0.934 31.181 30.300 -0.088 0.000 1.151 79 R HN 0.659 nan 8.270 nan 0.000 0.450 80 I N 3.483 124.002 120.570 -0.085 0.000 2.466 80 I HA 0.245 4.415 4.170 0.000 0.000 0.289 80 I C -0.362 175.706 176.117 -0.082 0.000 1.026 80 I CA -0.964 60.303 61.300 -0.056 0.000 1.078 80 I CB 2.432 40.439 38.000 0.011 0.000 1.249 80 I HN 0.560 nan 8.210 nan 0.000 0.429 81 T N 4.628 119.107 114.554 -0.124 0.000 2.817 81 T HA 0.312 4.662 4.350 0.000 0.000 0.293 81 T C -0.271 174.235 174.700 -0.324 0.000 0.964 81 T CA -0.166 61.816 62.100 -0.196 0.000 1.085 81 T CB 0.529 69.308 68.868 -0.148 0.000 0.921 81 T HN 0.534 nan 8.240 nan 0.000 0.502 82 C N 3.467 122.410 119.300 -0.596 0.000 2.411 82 C HA 0.880 5.340 4.460 0.000 0.000 0.330 82 C C 0.436 174.896 174.990 -0.882 0.000 1.224 82 C CA -0.824 57.661 59.018 -0.889 0.000 1.770 82 C CB 0.642 27.380 27.740 -1.671 0.000 2.297 82 C HN 1.032 nan 8.230 nan 0.000 0.507 83 S N 1.114 116.427 115.700 -0.645 0.000 2.556 83 S HA 0.958 5.428 4.470 0.000 0.000 0.271 83 S C -0.983 173.400 174.600 -0.361 0.000 1.135 83 S CA -0.351 57.568 58.200 -0.469 0.000 0.858 83 S CB 1.830 64.876 63.200 -0.257 0.000 1.114 83 S HN 1.773 nan 8.310 nan 0.000 0.468 84 A N 0.956 123.607 122.820 -0.281 0.000 2.567 84 A HA 0.776 5.096 4.320 0.000 0.000 0.291 84 A C -0.846 176.708 177.584 -0.050 0.000 1.048 84 A CA -0.857 51.074 52.037 -0.177 0.000 0.661 84 A CB 0.924 19.664 19.000 -0.434 0.000 1.288 84 A HN 0.942 nan 8.150 nan 0.000 0.424 85 T N 1.134 115.743 114.554 0.092 0.000 2.771 85 T HA 0.412 4.763 4.350 0.000 0.000 0.281 85 T C -0.213 174.705 174.700 0.364 0.000 0.982 85 T CA -0.029 62.167 62.100 0.162 0.000 0.978 85 T CB 0.564 69.493 68.868 0.101 0.000 0.930 85 T HN 0.604 nan 8.240 nan 0.000 0.447 86 H N 3.130 122.356 119.070 0.259 0.000 3.067 86 H HA 0.160 4.716 4.556 0.000 0.000 0.265 86 H C 0.666 176.069 175.328 0.125 0.000 1.234 86 H CA -0.225 56.022 56.048 0.331 0.000 1.452 86 H CB 0.325 30.278 29.762 0.319 0.000 1.527 86 H HN 0.682 nan 8.280 nan 0.000 0.486 87 Q N 2.900 122.767 119.800 0.111 0.000 2.280 87 Q HA 0.198 4.538 4.340 0.000 0.000 0.244 87 Q C 0.725 176.674 176.000 -0.086 0.000 0.847 87 Q CA -0.010 55.773 55.803 -0.033 0.000 0.945 87 Q CB 1.748 30.487 28.738 0.001 0.000 1.115 87 Q HN 0.654 nan 8.270 nan 0.000 0.513 88 G N 0.244 109.004 108.800 -0.066 0.000 2.644 88 G HA2 0.460 4.420 3.960 0.000 0.000 0.307 88 G HA3 0.460 4.420 3.960 0.000 0.000 0.307 88 G C -0.548 174.334 174.900 -0.031 0.000 1.250 88 G CA -0.519 44.540 45.100 -0.069 0.000 0.996 88 G HN -0.053 nan 8.290 nan 0.000 0.489 89 V N 0.675 120.584 119.914 -0.007 0.000 2.617 89 V HA 0.196 4.317 4.120 0.000 0.000 0.304 89 V C 0.038 176.214 176.094 0.137 0.000 1.040 89 V CA 0.485 62.817 62.300 0.053 0.000 1.149 89 V CB 0.189 32.013 31.823 0.003 0.000 0.914 89 V HN 0.525 nan 8.190 nan 0.000 0.487 93 I N 2.910 123.491 120.570 0.017 0.000 2.379 93 I HA 0.509 4.679 4.170 0.000 0.000 0.290 93 I C 1.103 177.296 176.117 0.126 0.000 1.063 93 I CA -0.603 60.754 61.300 0.095 0.000 1.351 93 I CB 1.494 39.594 38.000 0.167 0.000 1.410 93 I HN 0.173 nan 8.210 nan 0.000 0.505 94 A N 9.708 132.558 122.820 0.050 0.000 2.540 94 A HA 0.255 4.576 4.320 0.000 0.000 0.239 94 A C -2.105 175.414 177.584 -0.109 0.000 1.061 94 A CA -0.890 51.137 52.037 -0.016 0.000 0.758 94 A CB -0.645 18.342 19.000 -0.022 0.000 0.991 94 A HN 0.496 nan 8.150 nan 0.000 0.502 95 P HA 0.059 nan 4.420 nan 0.000 0.267 95 P C 0.721 177.776 177.300 -0.409 0.000 1.205 95 P CA 0.425 63.113 63.100 -0.686 0.000 0.765 95 P CB 0.700 32.164 31.700 -0.392 0.000 0.828 96 T N -1.320 112.992 114.554 -0.404 0.000 3.015 96 T HA 0.255 4.605 4.350 0.000 0.000 0.250 96 T C 1.403 176.086 174.700 -0.029 0.000 1.057 96 T CA 0.722 62.780 62.100 -0.070 0.000 1.066 96 T CB -0.546 68.382 68.868 0.100 0.000 0.959 96 T HN 0.582 nan 8.240 nan 0.000 0.488 97 G N 1.775 110.554 108.800 -0.035 0.000 2.176 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 97 G C 0.228 175.166 174.900 0.063 0.000 0.979 97 G CA -0.091 45.017 45.100 0.013 0.000 0.641 97 G HN 0.654 nan 8.290 nan 0.000 0.530 98 R N 0.198 120.759 120.500 0.103 0.000 2.531 98 R HA 0.443 4.783 4.340 0.000 0.000 0.273 98 R C 0.350 176.710 176.300 0.100 0.000 1.070 98 R CA -0.487 55.668 56.100 0.092 0.000 1.112 98 R CB 0.644 30.996 30.300 0.088 0.000 1.049 98 R HN 0.121 nan 8.270 nan 0.000 0.508 99 K N 2.116 122.549 120.400 0.055 0.000 2.349 99 K HA 0.116 4.436 4.320 0.000 0.000 0.288 99 K C -0.741 175.868 176.600 0.014 0.000 1.058 99 K CA -0.285 56.020 56.287 0.029 0.000 0.953 99 K CB 0.651 33.157 32.500 0.010 0.000 0.997 99 K HN 0.412 nan 8.250 nan 0.000 0.477 100 V N 1.824 121.733 119.914 -0.009 0.000 2.680 100 V HA 0.714 4.834 4.120 0.000 0.000 0.309 100 V C -0.753 175.314 176.094 -0.046 0.000 1.052 100 V CA -0.889 61.413 62.300 0.003 0.000 0.908 100 V CB 1.781 33.623 31.823 0.032 0.000 1.001 100 V HN 0.768 nan 8.190 nan 0.000 0.431 101 R N 3.229 123.743 120.500 0.024 0.000 2.673 101 R HA 0.777 5.117 4.340 0.000 0.000 0.281 101 R C -1.610 174.798 176.300 0.180 0.000 0.991 101 R CA -0.397 55.649 56.100 -0.090 0.000 0.896 101 R CB 2.482 32.728 30.300 -0.089 0.000 1.201 101 R HN 0.989 nan 8.270 nan 0.000 0.457 102 W N -0.554 120.736 121.300 -0.017 0.000 3.025 102 W HA 0.553 5.213 4.660 0.000 0.000 0.343 102 W C -1.506 175.039 176.519 0.043 0.000 1.246 102 W CA -0.874 56.515 57.345 0.073 0.000 1.178 102 W CB 0.820 30.411 29.460 0.219 0.000 1.463 102 W HN 0.170 nan 8.180 nan 0.000 0.578 103 T N 2.279 116.973 114.554 0.233 0.000 2.794 103 T HA 0.381 4.731 4.350 0.000 0.000 0.280 103 T C -1.967 172.874 174.700 0.235 0.000 0.987 103 T CA -0.205 61.954 62.100 0.099 0.000 0.993 103 T CB 0.631 69.523 68.868 0.040 0.000 0.939 103 T HN 0.417 nan 8.240 nan 0.000 0.449 104 Y N 3.868 124.147 120.300 -0.034 0.000 2.350 104 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 104 Y C -1.870 173.918 175.900 -0.187 0.000 0.961 104 Y CA -1.553 56.465 58.100 -0.137 0.000 1.100 104 Y CB 0.723 39.152 38.460 -0.053 0.000 1.179 104 Y HN 0.498 nan 8.280 nan 0.000 0.454 105 L N 5.965 126.741 121.223 -0.745 0.000 2.333 105 L HA 0.553 4.894 4.340 0.000 0.000 0.280 105 L C -0.621 175.812 176.870 -0.729 0.000 1.004 105 L CA -0.484 54.007 54.840 -0.581 0.000 0.820 105 L CB 1.990 43.857 42.059 -0.319 0.000 1.247 105 L HN 0.591 nan 8.230 nan 0.000 0.416 106 E N 2.367 122.233 120.200 -0.556 0.000 2.210 106 E HA 0.340 4.691 4.350 0.000 0.000 0.266 106 E C -1.324 175.123 176.600 -0.256 0.000 0.883 106 E CA -0.606 55.524 56.400 -0.450 0.000 0.761 106 E CB 2.505 31.992 29.700 -0.355 0.000 1.156 106 E HN 0.523 nan 8.360 nan 0.000 0.412 107 E N 4.113 124.200 120.200 -0.189 0.000 2.176 107 E HA 0.371 4.721 4.350 0.000 0.000 0.267 107 E C -1.497 175.143 176.600 0.066 0.000 0.893 107 E CA -0.694 55.667 56.400 -0.065 0.000 0.761 107 E CB 0.821 30.429 29.700 -0.153 0.000 1.133 107 E HN 0.246 nan 8.360 nan 0.000 0.409 108 L N 3.711 124.977 121.223 0.071 0.000 2.346 108 L HA 0.563 4.903 4.340 0.000 0.000 0.274 108 L C -0.103 176.857 176.870 0.149 0.000 1.007 108 L CA -0.573 54.300 54.840 0.056 0.000 0.818 108 L CB 1.763 43.805 42.059 -0.029 0.000 1.284 108 L HN 0.461 nan 8.230 nan 0.000 0.424 109 R N 1.385 121.944 120.500 0.099 0.000 2.589 109 R HA 0.693 5.033 4.340 0.000 0.000 0.293 109 R C -1.621 174.645 176.300 -0.058 0.000 0.963 109 R CA -0.459 55.724 56.100 0.138 0.000 0.905 109 R CB 1.037 31.471 30.300 0.223 0.000 1.144 109 R HN 0.428 nan 8.270 nan 0.000 0.459 110 F N 1.377 121.381 119.950 0.091 0.000 2.508 110 F HA 0.313 4.840 4.527 0.001 0.000 0.325 110 F C 0.567 176.407 175.800 0.067 0.000 1.090 110 F CA -0.404 57.645 58.000 0.082 0.000 0.945 110 F CB 2.164 41.212 39.000 0.081 0.000 1.156 110 F HN 0.574 nan 8.300 nan 0.000 0.463 111 S N 0.956 116.801 115.700 0.241 0.000 2.600 111 S HA 0.119 4.590 4.470 0.000 0.000 0.265 111 S C 1.081 175.779 174.600 0.163 0.000 1.325 111 S CA -0.523 57.773 58.200 0.159 0.000 1.002 111 S CB 1.186 64.455 63.200 0.115 0.000 0.921 111 S HN 0.670 nan 8.310 nan 0.000 0.554 112 E N 1.461 121.726 120.200 0.107 0.000 2.097 112 E HA -0.131 4.219 4.350 0.000 0.000 0.196 112 E C 2.143 178.792 176.600 0.082 0.000 1.000 112 E CA 1.904 58.353 56.400 0.082 0.000 0.804 112 E CB -1.088 28.647 29.700 0.058 0.000 0.740 112 E HN 0.841 nan 8.360 nan 0.000 0.454 113 A N -0.734 122.138 122.820 0.087 0.000 2.178 113 A HA 0.099 4.419 4.320 0.000 0.000 0.218 113 A C 1.689 179.345 177.584 0.119 0.000 1.157 113 A CA 1.553 53.642 52.037 0.086 0.000 0.689 113 A CB -0.612 18.434 19.000 0.076 0.000 0.787 113 A HN 0.443 nan 8.150 nan 0.000 0.465 114 G N -1.348 107.560 108.800 0.179 0.000 2.130 114 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 114 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 114 G C -0.016 175.154 174.900 0.449 0.000 0.999 114 G CA 0.300 45.552 45.100 0.254 0.000 0.686 114 G HN 0.522 nan 8.290 nan 0.000 0.515 115 K N 0.196 120.816 120.400 0.366 0.000 2.156 115 K HA 0.584 4.904 4.320 0.000 0.000 0.254 115 K C 0.433 177.115 176.600 0.136 0.000 0.950 115 K CA -0.892 55.576 56.287 0.303 0.000 0.849 115 K CB 2.628 35.237 32.500 0.180 0.000 1.100 115 K HN 0.034 nan 8.250 nan 0.000 0.434 116 V N 3.219 123.109 119.914 -0.041 0.000 2.450 116 V HA -0.058 4.063 4.120 0.000 0.000 0.281 116 V C 1.428 177.391 176.094 -0.218 0.000 1.019 116 V CA 0.119 62.194 62.300 -0.374 0.000 1.062 116 V CB 0.438 32.091 31.823 -0.283 0.000 0.979 116 V HN 0.713 nan 8.190 nan 0.000 0.477 117 V N 1.348 121.129 119.914 -0.221 0.000 3.431 117 V HA 0.391 4.511 4.120 0.000 0.000 0.253 117 V C 0.581 176.516 176.094 -0.265 0.000 1.184 117 V CA 0.490 62.688 62.300 -0.169 0.000 1.104 117 V CB -0.209 31.576 31.823 -0.063 0.000 0.799 117 V HN 0.827 nan 8.190 nan 0.000 0.462 118 E N -0.371 119.647 120.200 -0.304 0.000 2.321 118 E HA 0.548 4.898 4.350 0.000 0.000 0.278 118 E C -1.686 174.653 176.600 -0.435 0.000 0.902 118 E CA -0.496 55.645 56.400 -0.432 0.000 0.758 118 E CB 2.534 32.051 29.700 -0.305 0.000 1.213 118 E HN 0.606 nan 8.360 nan 0.000 0.426 119 H N 2.377 121.010 119.070 -0.727 0.000 2.877 119 H HA 0.398 4.954 4.556 0.000 0.000 0.347 119 H C -1.508 173.678 175.328 -0.237 0.000 1.042 119 H CA -0.513 55.312 56.048 -0.373 0.000 1.276 119 H CB 1.121 30.612 29.762 -0.453 0.000 1.681 119 H HN 0.373 nan 8.280 nan 0.000 0.521 120 W N 5.325 126.556 121.300 -0.114 0.000 2.656 120 W HA 0.236 4.896 4.660 0.000 0.000 0.327 120 W C -0.930 175.547 176.519 -0.071 0.000 1.041 120 W CA -0.859 56.519 57.345 0.054 0.000 1.229 120 W CB 1.897 31.349 29.460 -0.013 0.000 1.397 120 W HN 0.641 nan 8.180 nan 0.000 0.479 121 D N 1.358 121.961 120.400 0.338 0.000 2.278 121 D HA 0.484 5.124 4.640 0.000 0.000 0.245 121 D C -0.903 175.420 176.300 0.038 0.000 1.052 121 D CA -0.461 53.630 54.000 0.153 0.000 0.834 121 D CB 2.720 43.767 40.800 0.413 0.000 1.194 121 D HN -0.039 nan 8.370 nan 0.000 0.481 122 V N 1.715 121.493 119.914 -0.227 0.000 2.656 122 V HA 0.465 4.585 4.120 0.000 0.000 0.307 122 V C -0.871 175.011 176.094 -0.354 0.000 1.051 122 V CA -0.803 61.408 62.300 -0.149 0.000 0.893 122 V CB 1.588 33.342 31.823 -0.115 0.000 0.999 122 V HN 0.463 nan 8.190 nan 0.000 0.426 123 F N 2.660 122.573 119.950 -0.063 0.000 2.508 123 F HA 0.519 5.046 4.527 0.000 0.000 0.325 123 F C 0.347 175.933 175.800 -0.357 0.000 1.090 123 F CA -0.484 57.361 58.000 -0.258 0.000 0.945 123 F CB 1.754 40.371 39.000 -0.638 0.000 1.156 123 F HN 0.404 nan 8.300 nan 0.000 0.463 124 N N 2.543 121.165 118.700 -0.130 0.000 2.372 124 N HA 0.262 5.002 4.740 0.000 0.000 0.285 124 N C -0.743 174.745 175.510 -0.036 0.000 1.008 124 N CA -0.233 52.767 53.050 -0.083 0.000 0.880 124 N CB 0.974 39.471 38.487 0.017 0.000 1.239 124 N HN 0.437 nan 8.380 nan 0.000 0.484 125 F N 1.296 121.418 119.950 0.287 0.000 2.653 125 F HA 0.248 4.775 4.527 0.000 0.000 0.304 125 F C 2.148 178.131 175.800 0.305 0.000 1.092 125 F CA -0.250 57.923 58.000 0.288 0.000 1.279 125 F CB 0.004 39.217 39.000 0.355 0.000 1.044 125 F HN 0.421 nan 8.300 nan 0.000 0.564 126 S N 1.628 117.565 115.700 0.395 0.000 2.378 126 S HA -0.220 4.251 4.470 0.000 0.000 0.229 126 S C -0.369 174.377 174.600 0.242 0.000 1.052 126 S CA 2.072 60.450 58.200 0.297 0.000 1.084 126 S CB -1.281 62.027 63.200 0.181 0.000 0.950 126 S HN 0.248 nan 8.310 nan 0.000 0.440 127 P HA -0.039 nan 4.420 nan 0.000 0.218 127 P C 1.518 178.872 177.300 0.091 0.000 1.148 127 P CA 0.721 63.894 63.100 0.121 0.000 0.822 127 P CB -0.067 31.689 31.700 0.092 0.000 0.784 128 L N -2.303 118.969 121.223 0.082 0.000 2.093 128 L HA -0.124 4.217 4.340 0.000 0.000 0.208 128 L C 1.747 178.440 176.870 -0.294 0.000 1.085 128 L CA 1.793 56.534 54.840 -0.165 0.000 0.755 128 L CB -0.358 41.448 42.059 -0.421 0.000 0.904 128 L HN -0.039 nan 8.230 nan 0.000 0.435 129 F N -1.358 118.654 119.950 0.104 0.000 2.714 129 F HA 0.091 4.619 4.527 0.001 0.000 0.294 129 F C 2.496 178.331 175.800 0.057 0.000 1.120 129 F CA 0.078 58.117 58.000 0.064 0.000 1.398 129 F CB -0.307 38.730 39.000 0.061 0.000 1.120 129 F HN -0.091 nan 8.300 nan 0.000 0.589 130 R N 0.762 121.380 120.500 0.197 0.000 2.073 130 R HA -0.133 4.207 4.340 0.000 0.000 0.234 130 R C 1.536 177.887 176.300 0.085 0.000 1.134 130 R CA 2.015 58.190 56.100 0.125 0.000 0.952 130 R CB -0.220 30.139 30.300 0.099 0.000 0.850 130 R HN 0.107 nan 8.270 nan 0.000 0.433 131 D N 0.611 121.047 120.400 0.060 0.000 2.087 131 D HA -0.151 4.489 4.640 0.000 0.000 0.210 131 D C 1.836 178.161 176.300 0.040 0.000 0.973 131 D CA 1.275 55.297 54.000 0.036 0.000 0.882 131 D CB -0.542 40.266 40.800 0.013 0.000 1.019 131 D HN 0.196 nan 8.370 nan 0.000 0.450 132 L N 0.063 121.298 121.223 0.021 0.000 2.549 132 L HA 0.037 4.377 4.340 0.000 0.000 0.230 132 L C 1.318 178.235 176.870 0.077 0.000 1.162 132 L CA 0.649 55.506 54.840 0.028 0.000 0.834 132 L CB -1.013 41.033 42.059 -0.021 0.000 0.947 132 L HN 0.245 nan 8.230 nan 0.000 0.452 133 G N 0.134 109.000 108.800 0.111 0.000 2.249 133 G HA2 -0.294 3.666 3.960 0.000 0.000 0.273 133 G HA3 -0.294 3.666 3.960 0.000 0.000 0.273 133 G C 0.592 175.584 174.900 0.153 0.000 1.036 133 G CA 0.155 45.329 45.100 0.123 0.000 0.824 133 G HN 0.256 nan 8.290 nan 0.000 0.504 134 V N -3.605 116.476 119.914 0.277 0.000 5.297 134 V HA -0.296 3.825 4.120 0.000 0.000 0.298 134 V C 1.346 177.542 176.094 0.169 0.000 0.408 134 V CA 1.727 64.189 62.300 0.270 0.000 0.733 134 V CB -2.522 29.352 31.823 0.083 0.000 0.584 134 V HN 2.008 nan 8.190 nan 0.000 1.394 135 V N -2.757 117.254 119.914 0.162 0.000 3.083 135 V HA 0.488 4.608 4.120 0.000 0.000 0.306 135 V C -0.075 176.079 176.094 0.100 0.000 1.077 135 V CA -0.736 61.623 62.300 0.098 0.000 1.073 135 V CB 0.582 32.446 31.823 0.069 0.000 1.081 135 V HN 0.204 nan 8.190 nan 0.000 0.474 136 P HA -0.163 nan 4.420 nan 0.000 0.218 136 P C 1.060 178.391 177.300 0.053 0.000 1.154 136 P CA 1.849 64.981 63.100 0.052 0.000 0.872 136 P CB 0.058 31.779 31.700 0.035 0.000 0.790 137 D N -0.976 119.454 120.400 0.050 0.000 2.104 137 D HA -0.125 4.515 4.640 0.000 0.000 0.194 137 D C 2.267 178.567 176.300 0.001 0.000 0.994 137 D CA 1.813 55.837 54.000 0.040 0.000 0.830 137 D CB -1.147 39.684 40.800 0.051 0.000 0.959 137 D HN 0.175 nan 8.370 nan 0.000 0.452 138 G N 0.727 109.529 108.800 0.002 0.000 2.440 138 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 138 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 138 G C 1.849 176.730 174.900 -0.032 0.000 1.154 138 G CA 0.450 45.469 45.100 -0.136 0.000 0.767 138 G HN 0.250 nan 8.290 nan 0.000 0.552 139 L N -0.017 121.315 121.223 0.181 0.000 2.017 139 L HA -0.070 4.270 4.340 0.000 0.000 0.208 139 L C 3.004 179.870 176.870 -0.007 0.000 1.073 139 L CA 1.458 56.380 54.840 0.136 0.000 0.745 139 L CB -0.284 41.826 42.059 0.086 0.000 0.894 139 L HN 0.142 nan 8.230 nan 0.000 0.432 140 K N -0.192 120.200 120.400 -0.014 0.000 2.057 140 K HA -0.167 4.153 4.320 0.000 0.000 0.206 140 K C 2.151 178.710 176.600 -0.069 0.000 1.050 140 K CA 1.206 57.475 56.287 -0.030 0.000 0.935 140 K CB -0.205 32.297 32.500 0.004 0.000 0.715 140 K HN 0.210 nan 8.250 nan 0.000 0.439 141 L N 0.504 121.661 121.223 -0.109 0.000 2.072 141 L HA -0.126 4.215 4.340 0.000 0.000 0.205 141 L C 2.380 179.043 176.870 -0.344 0.000 1.079 141 L CA 1.014 55.755 54.840 -0.164 0.000 0.752 141 L CB -0.276 41.658 42.059 -0.209 0.000 0.906 141 L HN 0.132 nan 8.230 nan 0.000 0.436 142 A N -0.436 122.062 122.820 -0.536 0.000 1.933 142 A HA -0.198 4.122 4.320 0.000 0.000 0.218 142 A C 2.370 179.619 177.584 -0.559 0.000 1.175 142 A CA 1.705 53.138 52.037 -1.007 0.000 0.628 142 A CB -0.835 17.476 19.000 -1.149 0.000 0.814 142 A HN 0.493 nan 8.150 nan 0.000 0.444 143 A N -0.702 121.953 122.820 -0.275 0.000 2.014 143 A HA 0.309 4.629 4.320 0.000 0.000 0.218 143 A C 2.274 179.787 177.584 -0.119 0.000 1.163 143 A CA 1.670 53.622 52.037 -0.142 0.000 0.652 143 A CB -0.571 18.382 19.000 -0.079 0.000 0.808 143 A HN 0.989 nan 8.150 nan 0.000 0.449 144 A N -0.924 121.826 122.820 -0.117 0.000 2.081 144 A HA 0.335 4.655 4.320 0.000 0.000 0.214 144 A C 1.873 179.447 177.584 -0.018 0.000 1.158 144 A CA 0.463 52.447 52.037 -0.089 0.000 0.724 144 A CB -0.296 18.649 19.000 -0.090 0.000 0.826 144 A HN 0.403 nan 8.150 nan 0.000 0.463 145 L N 0.046 121.226 121.223 -0.071 0.000 2.395 145 L HA 0.005 4.345 4.340 0.000 0.000 0.218 145 L C 1.034 177.669 176.870 -0.393 0.000 1.130 145 L CA 0.603 55.317 54.840 -0.209 0.000 0.826 145 L CB -0.106 41.586 42.059 -0.612 0.000 0.941 145 L HN 0.636 nan 8.230 nan 0.000 0.451 146 E N -2.435 117.606 120.200 -0.266 0.000 2.299 146 E HA 0.468 4.818 4.350 0.000 0.000 0.260 146 E C -0.099 176.526 176.600 0.042 0.000 0.944 146 E CA -0.624 55.709 56.400 -0.111 0.000 0.815 146 E CB 0.528 30.209 29.700 -0.032 0.000 1.252 146 E HN 0.125 nan 8.360 nan 0.000 0.418 147 H N 0.000 119.151 119.070 0.135 0.000 2.539 147 H HA 0.000 4.556 4.556 0.000 0.000 0.296 147 H CA 0.000 56.113 56.048 0.108 0.000 1.023 147 H CB 0.000 29.846 29.762 0.140 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496