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 2a7l_1_A DATA FIRST_RESID -5 DATA SEQUENCE LVPRGSMASM QKRLQKELLA LQNDPPPGMT LNEKSVQNSI TQWIVDMEGA DATA SEQUENCE PGTLYEGEKF QLLFKFSSRY PFDSPQVMFT GENIPVHPHV YSNGHICLSI DATA SEQUENCE LTEDWSPALS VQSVCLSIIS MLS 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.872 176.870 0.003 0.000 1.165 -5 L CA 0.000 54.842 54.840 0.003 0.000 0.813 -5 L CB 0.000 42.061 42.059 0.003 0.000 0.961 -4 V N -0.167 119.749 119.914 0.003 0.000 2.585 -4 V HA 0.295 4.415 4.120 -0.000 0.000 0.296 -4 V C -2.105 173.992 176.094 0.005 0.000 1.035 -4 V CA -1.271 61.031 62.300 0.004 0.000 1.084 -4 V CB -0.238 31.587 31.823 0.004 0.000 0.953 -4 V HN 0.555 nan 8.190 nan 0.000 0.483 -3 P HA 0.173 nan 4.420 nan 0.000 0.262 -3 P C 0.725 178.029 177.300 0.008 0.000 1.182 -3 P CA 0.117 63.221 63.100 0.008 0.000 0.761 -3 P CB 0.413 32.119 31.700 0.010 0.000 0.795 -2 R N 2.602 123.106 120.500 0.007 0.000 2.091 -2 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 -2 R C 2.373 178.678 176.300 0.008 0.000 1.136 -2 R CA 1.874 57.978 56.100 0.007 0.000 0.959 -2 R CB -0.942 29.361 30.300 0.006 0.000 0.856 -2 R HN 0.648 nan 8.270 nan 0.000 0.437 -1 G N 0.341 109.146 108.800 0.009 0.000 2.462 -1 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 -1 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 -1 G C 1.343 176.250 174.900 0.012 0.000 1.121 -1 G CA 1.018 46.124 45.100 0.010 0.000 0.758 -1 G HN 0.474 nan 8.290 nan 0.000 0.559 0 S N -0.455 115.251 115.700 0.011 0.000 2.595 0 S HA 0.123 4.593 4.470 -0.000 0.000 0.235 0 S C 1.953 176.560 174.600 0.010 0.000 0.974 0 S CA 0.800 59.007 58.200 0.012 0.000 0.942 0 S CB -0.178 63.029 63.200 0.011 0.000 0.766 0 S HN 0.364 nan 8.310 nan 0.000 0.536 1 M N 0.159 119.765 119.600 0.009 0.000 2.337 1 M HA 0.389 4.869 4.480 -0.000 0.000 0.256 1 M C 2.230 178.536 176.300 0.009 0.000 1.075 1 M CA 0.401 55.706 55.300 0.009 0.000 1.024 1 M CB 0.103 32.708 32.600 0.007 0.000 1.429 1 M HN 0.453 nan 8.290 nan 0.000 0.497 2 A N 0.869 123.695 122.820 0.010 0.000 1.865 2 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 2 A C 2.008 179.599 177.584 0.011 0.000 1.191 2 A CA 2.253 54.296 52.037 0.010 0.000 0.623 2 A CB -0.777 18.230 19.000 0.011 0.000 0.826 2 A HN 0.524 nan 8.150 nan 0.000 0.444 3 S N -1.580 114.128 115.700 0.013 0.000 2.685 3 S HA 0.497 4.966 4.470 -0.000 0.000 0.240 3 S C 0.151 174.759 174.600 0.014 0.000 0.967 3 S CA -0.232 57.976 58.200 0.015 0.000 1.009 3 S CB -0.452 62.759 63.200 0.018 0.000 0.776 3 S HN 0.510 nan 8.310 nan 0.000 0.467 4 M N 2.243 121.850 119.600 0.012 0.000 2.294 4 M HA 0.345 4.825 4.480 -0.000 0.000 0.335 4 M C -0.172 176.134 176.300 0.010 0.000 1.079 4 M CA -0.523 54.783 55.300 0.011 0.000 0.982 4 M CB 1.786 34.392 32.600 0.009 0.000 1.651 4 M HN 0.361 nan 8.290 nan 0.000 0.437 5 Q N 3.878 123.684 119.800 0.010 0.000 2.304 5 Q HA -0.045 4.295 4.340 -0.000 0.000 0.301 5 Q C 0.249 176.254 176.000 0.008 0.000 1.063 5 Q CA 0.771 56.580 55.803 0.009 0.000 0.947 5 Q CB 0.897 29.641 28.738 0.009 0.000 1.201 5 Q HN 0.877 nan 8.270 nan 0.000 0.389 6 K N 3.245 123.649 120.400 0.007 0.000 2.044 6 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 6 K C 1.998 178.602 176.600 0.006 0.000 1.049 6 K CA 1.675 57.965 56.287 0.006 0.000 0.927 6 K CB -0.115 32.389 32.500 0.006 0.000 0.713 6 K HN 0.591 nan 8.250 nan 0.000 0.443 7 R N 1.198 121.701 120.500 0.006 0.000 2.091 7 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 7 R C 2.215 178.518 176.300 0.005 0.000 1.136 7 R CA 1.167 57.270 56.100 0.005 0.000 0.959 7 R CB -0.263 30.040 30.300 0.005 0.000 0.856 7 R HN 0.210 nan 8.270 nan 0.000 0.437 8 L N 0.427 121.654 121.223 0.006 0.000 2.275 8 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 8 L C 2.462 179.335 176.870 0.005 0.000 1.119 8 L CA 1.152 55.995 54.840 0.005 0.000 0.790 8 L CB -0.302 41.760 42.059 0.006 0.000 0.919 8 L HN 0.304 nan 8.230 nan 0.000 0.443 9 Q N -0.017 119.786 119.800 0.005 0.000 2.083 9 Q HA -0.226 4.114 4.340 -0.000 0.000 0.198 9 Q C 2.200 178.203 176.000 0.004 0.000 0.969 9 Q CA 1.353 57.159 55.803 0.005 0.000 0.838 9 Q CB -0.019 28.722 28.738 0.005 0.000 0.900 9 Q HN 0.370 nan 8.270 nan 0.000 0.436 10 K N 1.133 121.535 120.400 0.004 0.000 2.025 10 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 10 K C 1.806 178.408 176.600 0.003 0.000 1.049 10 K CA 1.309 57.598 56.287 0.003 0.000 0.933 10 K CB 0.134 32.636 32.500 0.003 0.000 0.714 10 K HN 0.155 nan 8.250 nan 0.000 0.438 11 E N 0.518 120.720 120.200 0.003 0.000 2.110 11 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 11 E C 2.032 178.633 176.600 0.002 0.000 0.988 11 E CA 0.998 57.400 56.400 0.002 0.000 0.804 11 E CB -0.089 29.612 29.700 0.003 0.000 0.745 11 E HN 0.199 nan 8.360 nan 0.000 0.458 12 L N 1.025 122.249 121.223 0.002 0.000 2.017 12 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 12 L C 2.112 178.983 176.870 0.002 0.000 1.073 12 L CA 1.514 56.355 54.840 0.002 0.000 0.745 12 L CB -0.353 41.707 42.059 0.003 0.000 0.894 12 L HN 0.086 nan 8.230 nan 0.000 0.432 13 L N -0.616 120.608 121.223 0.002 0.000 2.083 13 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 13 L C 2.665 179.536 176.870 0.002 0.000 1.083 13 L CA 1.131 55.972 54.840 0.002 0.000 0.752 13 L CB -0.943 41.117 42.059 0.003 0.000 0.899 13 L HN 0.382 nan 8.230 nan 0.000 0.433 14 A N 0.044 122.865 122.820 0.002 0.000 1.933 14 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 14 A C 2.264 179.849 177.584 0.001 0.000 1.175 14 A CA 1.452 53.490 52.037 0.001 0.000 0.628 14 A CB -0.641 18.360 19.000 0.001 0.000 0.814 14 A HN 0.366 nan 8.150 nan 0.000 0.444 15 L N -1.060 120.164 121.223 0.001 0.000 2.093 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 15 L C 2.868 179.738 176.870 -0.000 0.000 1.085 15 L CA 1.702 56.542 54.840 0.000 0.000 0.755 15 L CB -0.403 41.656 42.059 -0.000 0.000 0.904 15 L HN 0.630 nan 8.230 nan 0.000 0.435 16 Q N 0.429 120.229 119.800 0.000 0.000 2.084 16 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 16 Q C 1.631 177.631 176.000 0.000 0.000 0.978 16 Q CA 2.214 58.017 55.803 0.000 0.000 0.844 16 Q CB 0.094 28.832 28.738 0.001 0.000 0.898 16 Q HN 0.560 nan 8.270 nan 0.000 0.426 17 N N -0.913 117.788 118.700 0.001 0.000 2.454 17 N HA 0.016 4.756 4.740 -0.000 0.000 0.177 17 N C -0.455 175.055 175.510 0.000 0.000 1.049 17 N CA 0.694 53.745 53.050 0.001 0.000 0.887 17 N CB 0.688 39.175 38.487 0.001 0.000 1.095 17 N HN 0.070 nan 8.380 nan 0.000 0.446 18 D N 0.679 121.080 120.400 0.000 0.000 2.735 18 D HA 0.163 4.803 4.640 -0.000 0.000 0.291 18 D C -2.692 173.608 176.300 -0.000 0.000 1.205 18 D CA -1.907 52.093 54.000 0.000 0.000 0.777 18 D CB 0.714 41.515 40.800 0.000 0.000 1.234 18 D HN -0.008 nan 8.370 nan 0.000 0.520 19 P HA 0.275 nan 4.420 nan 0.000 0.272 19 P C -2.374 174.925 177.300 -0.001 0.000 1.230 19 P CA -1.032 62.068 63.100 -0.001 0.000 0.788 19 P CB 0.210 31.909 31.700 -0.001 0.000 0.949 20 P HA 0.250 nan 4.420 nan 0.000 0.272 20 P C -2.502 174.797 177.300 -0.002 0.000 1.240 20 P CA -1.535 61.564 63.100 -0.001 0.000 0.791 20 P CB -1.345 30.355 31.700 -0.001 0.000 0.978 21 P HA 0.053 nan 4.420 nan 0.000 0.264 21 P C 1.049 178.348 177.300 -0.003 0.000 1.183 21 P CA 1.351 64.450 63.100 -0.002 0.000 0.763 21 P CB -0.250 31.449 31.700 -0.002 0.000 0.807 22 G N 1.642 110.440 108.800 -0.003 0.000 2.179 22 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 22 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 22 G C 0.032 174.929 174.900 -0.004 0.000 0.977 22 G CA -0.029 45.069 45.100 -0.004 0.000 0.641 22 G HN 0.485 nan 8.290 nan 0.000 0.533 23 M N 0.715 120.313 119.600 -0.004 0.000 2.456 23 M HA 0.581 5.061 4.480 -0.000 0.000 0.324 23 M C -0.619 175.679 176.300 -0.004 0.000 1.124 23 M CA -0.345 54.953 55.300 -0.004 0.000 0.959 23 M CB 2.482 35.080 32.600 -0.003 0.000 1.692 23 M HN 0.060 nan 8.290 nan 0.000 0.444 24 T N 2.760 117.311 114.554 -0.004 0.000 2.928 24 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 24 T C -0.896 173.802 174.700 -0.004 0.000 1.000 24 T CA -0.678 61.420 62.100 -0.004 0.000 0.989 24 T CB 1.545 70.410 68.868 -0.004 0.000 1.005 24 T HN 0.547 nan 8.240 nan 0.000 0.442 25 L N 3.470 124.691 121.223 -0.003 0.000 2.540 25 L HA 0.231 4.571 4.340 -0.000 0.000 0.276 25 L C 0.499 177.367 176.870 -0.003 0.000 1.212 25 L CA 0.110 54.948 54.840 -0.003 0.000 0.893 25 L CB 0.200 42.258 42.059 -0.002 0.000 1.138 25 L HN 0.588 nan 8.230 nan 0.000 0.491 26 N N 3.961 122.659 118.700 -0.004 0.000 2.448 26 N HA -0.012 4.728 4.740 -0.000 0.000 0.250 26 N C 0.853 176.361 175.510 -0.003 0.000 1.136 26 N CA -0.041 53.007 53.050 -0.004 0.000 0.953 26 N CB 0.553 39.036 38.487 -0.007 0.000 1.251 26 N HN 0.772 nan 8.380 nan 0.000 0.502 27 E N 3.423 123.622 120.200 -0.001 0.000 2.409 27 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 27 E C 0.012 176.613 176.600 0.001 0.000 1.024 27 E CA 1.052 57.453 56.400 0.000 0.000 0.861 27 E CB 0.014 29.715 29.700 0.001 0.000 0.788 27 E HN 0.539 nan 8.360 nan 0.000 0.521 28 K N 0.958 121.358 120.400 0.001 0.000 2.404 28 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 28 K C 1.697 178.297 176.600 0.000 0.000 1.023 28 K CA 0.658 56.946 56.287 0.002 0.000 1.094 28 K CB 0.377 32.878 32.500 0.002 0.000 0.841 28 K HN 0.169 nan 8.250 nan 0.000 0.523 29 S N -0.228 115.470 115.700 -0.002 0.000 2.548 29 S HA 0.064 4.534 4.470 -0.000 0.000 0.215 29 S C 0.747 175.344 174.600 -0.005 0.000 0.976 29 S CA -0.480 57.716 58.200 -0.006 0.000 0.908 29 S CB -0.043 63.152 63.200 -0.009 0.000 0.781 29 S HN -0.130 nan 8.310 nan 0.000 0.519 30 V N 2.500 122.413 119.914 -0.001 0.000 2.521 30 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 30 V C -0.102 175.994 176.094 0.002 0.000 1.034 30 V CA 0.093 62.393 62.300 0.000 0.000 1.045 30 V CB 0.606 32.431 31.823 0.003 0.000 0.974 30 V HN 0.515 nan 8.190 nan 0.000 0.480 31 Q N 3.849 123.649 119.800 0.000 0.000 2.359 31 Q HA 0.513 4.853 4.340 -0.000 0.000 0.274 31 Q C -1.037 174.967 176.000 0.006 0.000 1.074 31 Q CA -0.777 55.028 55.803 0.004 0.000 0.810 31 Q CB 2.562 31.297 28.738 -0.004 0.000 1.342 31 Q HN 0.719 nan 8.270 nan 0.000 0.427 32 N N -0.282 118.426 118.700 0.014 0.000 2.457 32 N HA 0.328 5.068 4.740 -0.000 0.000 0.290 32 N C -0.720 174.805 175.510 0.025 0.000 1.232 32 N CA -0.465 52.595 53.050 0.017 0.000 0.852 32 N CB 1.845 40.343 38.487 0.019 0.000 1.313 32 N HN 0.644 nan 8.380 nan 0.000 0.522 33 S N -0.417 115.300 115.700 0.027 0.000 3.641 33 S HA -0.183 4.286 4.470 -0.000 0.000 0.346 33 S C 0.245 174.870 174.600 0.043 0.000 1.074 33 S CA 0.223 58.445 58.200 0.037 0.000 1.026 33 S CB -1.808 61.417 63.200 0.043 0.000 0.908 33 S HN 0.456 nan 8.310 nan 0.000 0.479 34 I N 1.601 122.190 120.570 0.030 0.000 2.529 34 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 34 I C 0.881 177.023 176.117 0.042 0.000 1.082 34 I CA 0.392 61.706 61.300 0.025 0.000 1.406 34 I CB 1.008 39.002 38.000 -0.010 0.000 1.405 34 I HN 0.087 nan 8.210 nan 0.000 0.548 35 T N 6.408 121.003 114.554 0.069 0.000 2.859 35 T HA 0.482 4.832 4.350 -0.000 0.000 0.281 35 T C -0.557 174.194 174.700 0.086 0.000 1.005 35 T CA -0.677 61.486 62.100 0.105 0.000 1.025 35 T CB 1.452 70.391 68.868 0.118 0.000 0.977 35 T HN 0.677 nan 8.240 nan 0.000 0.458 36 Q N 1.497 121.343 119.800 0.076 0.000 2.511 36 Q HA 0.769 5.109 4.340 -0.000 0.000 0.289 36 Q C -1.875 174.235 176.000 0.183 0.000 1.021 36 Q CA -1.204 54.575 55.803 -0.039 0.000 0.785 36 Q CB 2.173 30.858 28.738 -0.089 0.000 1.472 36 Q HN 0.773 nan 8.270 nan 0.000 0.411 37 W N 0.026 121.405 121.300 0.132 0.000 2.937 37 W HA 0.736 5.396 4.660 -0.000 0.000 0.360 37 W C -2.327 174.267 176.519 0.126 0.000 1.215 37 W CA -1.062 56.346 57.345 0.105 0.000 1.183 37 W CB 0.425 29.939 29.460 0.089 0.000 1.458 37 W HN 0.623 nan 8.180 nan 0.000 0.574 38 I N 2.164 123.021 120.570 0.477 0.000 2.433 38 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 38 I C -0.673 175.660 176.117 0.360 0.000 1.001 38 I CA -1.411 60.095 61.300 0.343 0.000 1.119 38 I CB 1.836 39.952 38.000 0.192 0.000 1.289 38 I HN 0.258 nan 8.210 nan 0.000 0.438 39 V N 4.933 125.069 119.914 0.371 0.000 2.417 39 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 39 V C -0.377 175.841 176.094 0.207 0.000 1.024 39 V CA -0.786 61.676 62.300 0.269 0.000 0.861 39 V CB 1.677 33.696 31.823 0.327 0.000 0.985 39 V HN 0.600 nan 8.190 nan 0.000 0.436 40 D N 5.077 125.567 120.400 0.149 0.000 2.304 40 D HA 0.363 5.003 4.640 -0.000 0.000 0.250 40 D C -0.276 176.114 176.300 0.151 0.000 1.107 40 D CA 0.068 54.152 54.000 0.140 0.000 0.885 40 D CB 1.902 42.758 40.800 0.092 0.000 1.192 40 D HN 0.424 nan 8.370 nan 0.000 0.436 41 M N 1.897 121.614 119.600 0.195 0.000 2.259 41 M HA 0.226 4.706 4.480 -0.000 0.000 0.304 41 M C -1.090 175.310 176.300 0.166 0.000 1.019 41 M CA -0.564 54.869 55.300 0.222 0.000 0.922 41 M CB 2.042 34.854 32.600 0.353 0.000 1.600 41 M HN 0.138 nan 8.290 nan 0.000 0.433 42 E N 2.545 122.808 120.200 0.106 0.000 2.175 42 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 42 E C 0.025 176.674 176.600 0.081 0.000 0.969 42 E CA -0.547 55.871 56.400 0.030 0.000 0.796 42 E CB 1.763 31.471 29.700 0.013 0.000 1.104 42 E HN 0.948 nan 8.360 nan 0.000 0.395 43 G N 1.847 110.665 108.800 0.030 0.000 2.353 43 G HA2 0.229 4.189 3.960 -0.000 0.000 0.239 43 G HA3 0.229 4.189 3.960 -0.000 0.000 0.239 43 G C -0.002 174.974 174.900 0.127 0.000 1.295 43 G CA -0.210 44.988 45.100 0.164 0.000 0.884 43 G HN 0.520 nan 8.290 nan 0.000 0.537 44 A N 4.667 127.581 122.820 0.157 0.000 2.388 44 A HA 0.620 4.940 4.320 -0.000 0.000 0.257 44 A C -1.860 175.781 177.584 0.094 0.000 1.095 44 A CA -1.196 50.908 52.037 0.112 0.000 0.791 44 A CB 0.370 19.438 19.000 0.113 0.000 1.029 44 A HN 0.545 nan 8.150 nan 0.000 0.489 45 P HA 0.201 nan 4.420 nan 0.000 0.265 45 P C 1.053 178.383 177.300 0.049 0.000 1.187 45 P CA 1.956 65.084 63.100 0.046 0.000 0.766 45 P CB 0.538 32.259 31.700 0.035 0.000 0.820 46 G N 1.192 110.015 108.800 0.037 0.000 2.179 46 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 46 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 46 G C 0.367 175.291 174.900 0.040 0.000 0.977 46 G CA 0.534 45.653 45.100 0.032 0.000 0.641 46 G HN 0.845 nan 8.290 nan 0.000 0.533 47 T N -2.045 112.545 114.554 0.061 0.000 2.936 47 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 47 T C 1.589 176.285 174.700 -0.007 0.000 1.003 47 T CA -0.265 61.881 62.100 0.077 0.000 1.005 47 T CB 1.482 70.470 68.868 0.201 0.000 1.097 47 T HN 0.270 nan 8.240 nan 0.000 0.532 48 L N -0.304 120.840 121.223 -0.132 0.000 2.450 48 L HA -0.004 4.336 4.340 -0.000 0.000 0.224 48 L C 1.098 177.659 176.870 -0.514 0.000 1.149 48 L CA 1.164 55.776 54.840 -0.381 0.000 0.816 48 L CB -0.664 41.045 42.059 -0.583 0.000 0.932 48 L HN 0.704 nan 8.230 nan 0.000 0.449 49 Y N -1.298 119.058 120.300 0.093 0.000 2.507 49 Y HA 0.191 4.741 4.550 -0.000 0.000 0.254 49 Y C 0.998 176.928 175.900 0.050 0.000 1.171 49 Y CA -0.929 57.247 58.100 0.127 0.000 1.238 49 Y CB -0.193 38.424 38.460 0.262 0.000 1.148 49 Y HN 0.091 nan 8.280 nan 0.000 0.525 50 E N 0.916 121.179 120.200 0.105 0.000 2.529 50 E HA 0.144 4.494 4.350 -0.000 0.000 0.259 50 E C 1.313 177.921 176.600 0.013 0.000 0.966 50 E CA 1.217 57.650 56.400 0.055 0.000 0.937 50 E CB 0.131 29.849 29.700 0.029 0.000 0.923 50 E HN 0.657 nan 8.360 nan 0.000 0.468 51 G N 3.564 112.358 108.800 -0.009 0.000 2.212 51 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.266 51 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.266 51 G C -0.016 174.821 174.900 -0.105 0.000 0.978 51 G CA 0.378 45.453 45.100 -0.043 0.000 0.632 51 G HN 0.583 nan 8.290 nan 0.000 0.537 52 E N 0.703 120.802 120.200 -0.168 0.000 2.331 52 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 52 E C 0.186 176.425 176.600 -0.600 0.000 1.036 52 E CA -0.020 56.131 56.400 -0.415 0.000 0.864 52 E CB 0.926 30.272 29.700 -0.590 0.000 1.035 52 E HN 0.409 nan 8.360 nan 0.000 0.408 53 K N 2.512 122.575 120.400 -0.562 0.000 2.339 53 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 53 K C -0.828 175.534 176.600 -0.396 0.000 0.986 53 K CA -0.388 55.669 56.287 -0.383 0.000 0.866 53 K CB 0.725 33.138 32.500 -0.145 0.000 1.103 53 K HN 0.206 nan 8.250 nan 0.000 0.441 54 F N 0.852 120.859 119.950 0.096 0.000 2.557 54 F HA 0.437 4.964 4.527 -0.000 0.000 0.336 54 F C 0.230 176.141 175.800 0.185 0.000 1.058 54 F CA -0.914 57.173 58.000 0.146 0.000 0.988 54 F CB 1.409 40.524 39.000 0.191 0.000 1.275 54 F HN 0.257 nan 8.300 nan 0.000 0.488 55 Q N 1.249 121.317 119.800 0.447 0.000 2.337 55 Q HA 0.610 4.950 4.340 -0.000 0.000 0.270 55 Q C -1.525 174.591 176.000 0.193 0.000 1.043 55 Q CA -0.650 55.316 55.803 0.271 0.000 0.794 55 Q CB 3.078 31.926 28.738 0.184 0.000 1.281 55 Q HN 0.504 nan 8.270 nan 0.000 0.446 56 L N 3.181 124.443 121.223 0.065 0.000 2.305 56 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 56 L C -1.094 175.721 176.870 -0.092 0.000 1.013 56 L CA -0.927 53.792 54.840 -0.203 0.000 0.819 56 L CB 1.311 43.227 42.059 -0.238 0.000 1.227 56 L HN 0.396 nan 8.230 nan 0.000 0.417 57 L N 4.189 125.260 121.223 -0.254 0.000 2.264 57 L HA 0.475 4.814 4.340 -0.000 0.000 0.289 57 L C -1.029 175.545 176.870 -0.493 0.000 1.044 57 L CA 0.415 55.130 54.840 -0.208 0.000 0.807 57 L CB 0.563 42.515 42.059 -0.179 0.000 1.192 57 L HN 0.208 nan 8.230 nan 0.000 0.425 58 F N 4.773 124.437 119.950 -0.478 0.000 2.415 58 F HA 0.531 5.058 4.527 -0.000 0.000 0.348 58 F C 0.258 175.431 175.800 -1.044 0.000 1.119 58 F CA -0.420 57.060 58.000 -0.867 0.000 1.069 58 F CB 1.395 39.761 39.000 -1.056 0.000 1.124 58 F HN 0.375 nan 8.300 nan 0.000 0.472 59 K N 3.761 123.555 120.400 -1.011 0.000 2.471 59 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 59 K C -1.835 174.177 176.600 -0.979 0.000 0.938 59 K CA -0.540 55.278 56.287 -0.781 0.000 0.796 59 K CB 1.165 33.397 32.500 -0.447 0.000 1.161 59 K HN 0.414 nan 8.250 nan 0.000 0.425 60 F N 2.135 121.855 119.950 -0.384 0.000 2.449 60 F HA 0.290 4.817 4.527 -0.000 0.000 0.342 60 F C 0.708 176.404 175.800 -0.173 0.000 1.127 60 F CA -0.761 57.009 58.000 -0.384 0.000 0.975 60 F CB 1.829 40.487 39.000 -0.571 0.000 1.146 60 F HN 0.444 nan 8.300 nan 0.000 0.444 61 S N 0.760 116.495 115.700 0.059 0.000 2.634 61 S HA 0.148 4.618 4.470 -0.000 0.000 0.261 61 S C 1.326 176.010 174.600 0.140 0.000 1.271 61 S CA -0.033 58.210 58.200 0.071 0.000 0.985 61 S CB 1.144 64.370 63.200 0.045 0.000 0.968 61 S HN 0.727 nan 8.310 nan 0.000 0.568 62 S N 0.575 116.337 115.700 0.103 0.000 2.500 62 S HA -0.055 4.415 4.470 -0.000 0.000 0.239 62 S C 1.392 176.074 174.600 0.136 0.000 0.989 62 S CA 0.522 58.787 58.200 0.108 0.000 0.951 62 S CB -0.512 62.732 63.200 0.074 0.000 0.759 62 S HN 0.779 nan 8.310 nan 0.000 0.523 63 R N -0.739 119.855 120.500 0.156 0.000 2.334 63 R HA 0.284 4.624 4.340 -0.000 0.000 0.216 63 R C -0.183 176.263 176.300 0.245 0.000 0.905 63 R CA -0.337 55.875 56.100 0.187 0.000 1.064 63 R CB -0.025 30.385 30.300 0.183 0.000 1.046 63 R HN 0.511 nan 8.270 nan 0.000 0.508 64 Y N 3.118 123.497 120.300 0.132 0.000 2.597 64 Y HA 0.032 4.582 4.550 -0.000 0.000 0.336 64 Y C -1.345 174.665 175.900 0.184 0.000 1.216 64 Y CA -1.751 56.448 58.100 0.164 0.000 1.463 64 Y CB 0.843 39.410 38.460 0.179 0.000 1.303 64 Y HN -0.042 nan 8.280 nan 0.000 0.576 65 P HA -0.039 nan 4.420 nan 0.000 0.255 65 P C 1.205 178.561 177.300 0.093 0.000 1.248 65 P CA 0.375 63.027 63.100 -0.748 0.000 0.807 65 P CB -0.110 31.188 31.700 -0.670 0.000 1.150 66 F N 2.116 122.090 119.950 0.040 0.000 2.102 66 F HA -0.062 4.465 4.527 0.000 0.000 0.298 66 F C 0.641 176.590 175.800 0.248 0.000 1.105 66 F CA 1.026 59.108 58.000 0.136 0.000 1.239 66 F CB -0.622 38.418 39.000 0.067 0.000 0.991 66 F HN -0.169 nan 8.300 nan 0.000 0.474 67 D N 0.755 121.218 120.400 0.105 0.000 2.351 67 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 67 D C -0.148 176.038 176.300 -0.191 0.000 1.137 67 D CA 0.136 54.113 54.000 -0.037 0.000 0.879 67 D CB 0.841 41.678 40.800 0.062 0.000 1.181 67 D HN 0.263 nan 8.370 nan 0.000 0.448 68 S N 4.077 119.440 115.700 -0.562 0.000 2.563 68 S HA 0.260 4.730 4.470 -0.000 0.000 0.284 68 S C -2.234 171.967 174.600 -0.665 0.000 1.331 68 S CA -1.099 56.351 58.200 -1.250 0.000 1.047 68 S CB 0.665 63.346 63.200 -0.865 0.000 0.859 68 S HN 0.388 nan 8.310 nan 0.000 0.514 69 P HA 0.217 nan 4.420 nan 0.000 0.274 69 P C -0.990 175.963 177.300 -0.579 0.000 1.231 69 P CA -0.417 62.331 63.100 -0.586 0.000 0.790 69 P CB 0.483 31.802 31.700 -0.635 0.000 0.951 70 Q N 1.515 120.969 119.800 -0.577 0.000 2.322 70 Q HA 0.415 4.755 4.340 -0.000 0.000 0.256 70 Q C -1.355 174.265 176.000 -0.633 0.000 0.960 70 Q CA -0.332 55.174 55.803 -0.495 0.000 0.934 70 Q CB 0.275 28.789 28.738 -0.373 0.000 1.200 70 Q HN 0.182 nan 8.270 nan 0.000 0.435 71 V N 6.313 125.839 119.914 -0.648 0.000 2.540 71 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 71 V C -0.251 175.434 176.094 -0.683 0.000 1.035 71 V CA -0.710 61.080 62.300 -0.851 0.000 0.873 71 V CB 1.277 32.477 31.823 -1.039 0.000 0.992 71 V HN 0.993 nan 8.190 nan 0.000 0.428 72 M N 2.621 121.832 119.600 -0.650 0.000 2.578 72 M HA 0.707 5.187 4.480 -0.000 0.000 0.276 72 M C -1.788 174.243 176.300 -0.449 0.000 1.245 72 M CA -0.566 54.453 55.300 -0.467 0.000 0.871 72 M CB 2.123 34.560 32.600 -0.271 0.000 1.722 72 M HN 0.274 nan 8.290 nan 0.000 0.473 73 F N 0.744 120.558 119.950 -0.227 0.000 2.429 73 F HA 0.631 5.158 4.527 -0.000 0.000 0.348 73 F C 0.896 176.641 175.800 -0.092 0.000 1.109 73 F CA 0.493 58.399 58.000 -0.156 0.000 1.232 73 F CB 1.512 40.398 39.000 -0.190 0.000 1.157 73 F HN 0.719 nan 8.300 nan 0.000 0.564 74 T N 0.846 115.489 114.554 0.148 0.000 2.864 74 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 74 T C -0.142 174.630 174.700 0.121 0.000 1.082 74 T CA 0.266 62.420 62.100 0.090 0.000 1.009 74 T CB 1.173 70.059 68.868 0.030 0.000 1.234 74 T HN 1.178 nan 8.240 nan 0.000 0.526 75 G N 1.460 110.311 108.800 0.086 0.000 2.632 75 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.224 75 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.224 75 G C 0.335 175.287 174.900 0.086 0.000 1.341 75 G CA 0.535 45.686 45.100 0.085 0.000 0.880 75 G HN 0.769 nan 8.290 nan 0.000 0.566 76 E N 0.123 120.373 120.200 0.082 0.000 2.285 76 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 76 E C 0.886 177.540 176.600 0.091 0.000 0.997 76 E CA 0.731 57.175 56.400 0.072 0.000 0.845 76 E CB 0.152 29.885 29.700 0.056 0.000 0.782 76 E HN 0.293 nan 8.360 nan 0.000 0.491 77 N N 0.937 119.715 118.700 0.130 0.000 2.626 77 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 77 N C -1.546 174.118 175.510 0.256 0.000 1.005 77 N CA -0.194 52.968 53.050 0.186 0.000 0.905 77 N CB 0.470 39.063 38.487 0.176 0.000 1.128 77 N HN -0.096 nan 8.380 nan 0.000 0.512 78 I N 3.715 124.356 120.570 0.119 0.000 2.377 78 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 78 I C -1.834 174.126 176.117 -0.262 0.000 0.987 78 I CA -2.280 58.972 61.300 -0.080 0.000 1.185 78 I CB 1.727 39.711 38.000 -0.027 0.000 1.341 78 I HN 0.368 nan 8.210 nan 0.000 0.455 79 P HA -0.000 nan 4.420 nan 0.000 0.265 79 P C -0.734 176.393 177.300 -0.289 0.000 1.187 79 P CA -0.136 62.432 63.100 -0.886 0.000 0.766 79 P CB 0.329 30.998 31.700 -1.718 0.000 0.820 80 V N 5.213 125.151 119.914 0.040 0.000 2.353 80 V HA 0.248 4.368 4.120 -0.000 0.000 0.264 80 V C 0.201 176.425 176.094 0.216 0.000 1.049 80 V CA 0.359 62.725 62.300 0.111 0.000 0.896 80 V CB -0.683 31.209 31.823 0.114 0.000 1.025 80 V HN 0.641 nan 8.190 nan 0.000 0.475 81 H N 6.192 125.265 119.070 0.005 0.000 3.086 81 H HA 0.281 4.837 4.556 -0.000 0.000 0.353 81 H C -2.495 172.827 175.328 -0.011 0.000 1.134 81 H CA -1.240 54.812 56.048 0.006 0.000 1.248 81 H CB 3.151 32.865 29.762 -0.081 0.000 1.878 81 H HN 0.214 nan 8.280 nan 0.000 0.527 82 P HA -0.124 nan 4.420 nan 0.000 0.217 82 P C 0.461 177.874 177.300 0.188 0.000 1.151 82 P CA 1.581 64.628 63.100 -0.088 0.000 0.849 82 P CB 0.044 31.542 31.700 -0.337 0.000 0.787 83 H N -2.528 116.784 119.070 0.403 0.000 2.526 83 H HA 0.209 4.764 4.556 -0.000 0.000 0.274 83 H C -0.091 175.235 175.328 -0.004 0.000 0.999 83 H CA -0.614 55.542 56.048 0.179 0.000 1.157 83 H CB 0.317 30.161 29.762 0.137 0.000 1.407 83 H HN -0.061 nan 8.280 nan 0.000 0.568 84 V N 2.000 122.012 119.914 0.163 0.000 2.409 84 V HA 0.106 4.226 4.120 -0.000 0.000 0.291 84 V C -0.568 175.628 176.094 0.169 0.000 1.020 84 V CA -1.039 61.279 62.300 0.031 0.000 0.848 84 V CB 0.805 32.586 31.823 -0.071 0.000 0.990 84 V HN 0.152 nan 8.190 nan 0.000 0.430 85 Y N 1.954 122.322 120.300 0.113 0.000 2.299 85 Y HA 0.209 4.759 4.550 -0.000 0.000 0.335 85 Y C 1.946 177.872 175.900 0.043 0.000 1.287 85 Y CA -0.916 57.230 58.100 0.076 0.000 1.424 85 Y CB 0.565 39.075 38.460 0.083 0.000 1.326 85 Y HN 0.673 nan 8.280 nan 0.000 0.567 86 S N 0.547 116.365 115.700 0.196 0.000 2.419 86 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 86 S C 1.339 175.998 174.600 0.099 0.000 1.016 86 S CA 1.342 59.602 58.200 0.100 0.000 0.974 86 S CB -0.454 62.778 63.200 0.053 0.000 0.786 86 S HN 0.783 nan 8.310 nan 0.000 0.492 87 N N 1.388 120.169 118.700 0.134 0.000 2.521 87 N HA 0.149 4.889 4.740 -0.000 0.000 0.188 87 N C 1.135 176.716 175.510 0.118 0.000 1.146 87 N CA 0.939 54.056 53.050 0.112 0.000 0.893 87 N CB -0.588 37.963 38.487 0.108 0.000 0.975 87 N HN 0.470 nan 8.380 nan 0.000 0.451 88 G N -1.075 107.808 108.800 0.138 0.000 2.194 88 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 88 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 88 G C -0.173 174.780 174.900 0.090 0.000 0.987 88 G CA 0.172 45.345 45.100 0.122 0.000 0.635 88 G HN 0.761 nan 8.290 nan 0.000 0.520 89 H N 0.921 119.989 119.070 -0.003 0.000 2.928 89 H HA 0.375 4.931 4.556 -0.000 0.000 0.338 89 H C 0.070 175.242 175.328 -0.261 0.000 1.047 89 H CA 0.658 56.629 56.048 -0.129 0.000 1.435 89 H CB 0.281 30.004 29.762 -0.065 0.000 1.428 89 H HN 0.300 nan 8.280 nan 0.000 0.590 90 I N 5.220 125.344 120.570 -0.744 0.000 2.339 90 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 90 I C 0.057 175.820 176.117 -0.589 0.000 0.994 90 I CA -0.632 60.363 61.300 -0.509 0.000 1.191 90 I CB 1.163 38.929 38.000 -0.391 0.000 1.343 90 I HN 0.490 nan 8.210 nan 0.000 0.458 91 C N 7.781 126.870 119.300 -0.353 0.000 2.116 91 C HA 0.540 5.000 4.460 -0.000 0.000 0.367 91 C C 0.159 174.972 174.990 -0.294 0.000 1.039 91 C CA -0.597 58.264 59.018 -0.262 0.000 1.465 91 C CB -1.783 25.839 27.740 -0.196 0.000 1.783 91 C HN 0.526 nan 8.230 nan 0.000 0.470 92 L N 2.266 123.346 121.223 -0.239 0.000 2.408 92 L HA 0.352 4.692 4.340 -0.000 0.000 0.268 92 L C 1.334 178.132 176.870 -0.121 0.000 0.986 92 L CA -0.109 54.619 54.840 -0.186 0.000 0.820 92 L CB 2.344 44.318 42.059 -0.141 0.000 1.303 92 L HN 0.601 nan 8.230 nan 0.000 0.411 93 S N 2.143 117.792 115.700 -0.085 0.000 2.402 93 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 93 S C 1.666 176.273 174.600 0.010 0.000 1.021 93 S CA 0.810 58.987 58.200 -0.037 0.000 0.974 93 S CB -0.254 62.929 63.200 -0.027 0.000 0.800 93 S HN 0.707 nan 8.310 nan 0.000 0.484 94 I N 0.920 121.506 120.570 0.027 0.000 2.399 94 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 94 I C 1.741 177.975 176.117 0.194 0.000 1.146 94 I CA 1.338 62.707 61.300 0.114 0.000 1.412 94 I CB -0.057 38.012 38.000 0.114 0.000 1.076 94 I HN 0.351 nan 8.210 nan 0.000 0.432 95 L N -0.373 120.874 121.223 0.041 0.000 2.509 95 L HA -0.012 4.328 4.340 -0.000 0.000 0.222 95 L C 1.860 178.698 176.870 -0.053 0.000 1.123 95 L CA 0.910 55.716 54.840 -0.056 0.000 0.856 95 L CB -0.472 41.471 42.059 -0.195 0.000 0.985 95 L HN 0.454 nan 8.230 nan 0.000 0.456 96 T N -4.489 110.069 114.554 0.007 0.000 2.964 96 T HA 0.085 4.435 4.350 -0.000 0.000 0.161 96 T C 1.330 176.059 174.700 0.049 0.000 0.859 96 T CA -0.183 61.921 62.100 0.006 0.000 1.015 96 T CB -0.017 68.845 68.868 -0.010 0.000 2.138 96 T HN -0.068 nan 8.240 nan 0.000 0.367 97 E N 1.736 121.953 120.200 0.028 0.000 2.118 97 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 97 E C 1.027 177.647 176.600 0.034 0.000 0.992 97 E CA 1.509 57.924 56.400 0.025 0.000 0.804 97 E CB -0.096 29.611 29.700 0.011 0.000 0.741 97 E HN 0.517 nan 8.360 nan 0.000 0.458 98 D N -0.920 119.508 120.400 0.046 0.000 2.363 98 D HA -0.026 4.614 4.640 -0.000 0.000 0.214 98 D C -0.352 175.973 176.300 0.042 0.000 1.093 98 D CA -0.172 53.844 54.000 0.026 0.000 0.837 98 D CB -0.198 40.608 40.800 0.010 0.000 0.948 98 D HN 0.208 nan 8.370 nan 0.000 0.507 99 W N 2.299 123.561 121.300 -0.064 0.000 2.193 99 W HA 0.220 4.879 4.660 -0.000 0.000 0.338 99 W C -0.053 176.415 176.519 -0.085 0.000 1.310 99 W CA 0.510 57.815 57.345 -0.067 0.000 1.243 99 W CB 0.897 30.308 29.460 -0.082 0.000 1.165 99 W HN -0.113 nan 8.180 nan 0.000 0.566 100 S N 5.867 120.750 115.700 -1.362 0.000 2.537 100 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 100 S C -1.996 171.806 174.600 -1.331 0.000 1.142 100 S CA -1.268 56.326 58.200 -1.010 0.000 0.870 100 S CB 2.154 65.060 63.200 -0.490 0.000 1.112 100 S HN 0.367 nan 8.310 nan 0.000 0.466 101 P HA 0.102 nan 4.420 nan 0.000 0.234 101 P C 1.108 178.226 177.300 -0.304 0.000 1.167 101 P CA 0.842 63.749 63.100 -0.322 0.000 0.763 101 P CB -0.216 31.458 31.700 -0.044 0.000 0.835 102 A N -0.461 122.151 122.820 -0.347 0.000 2.066 102 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 102 A C 1.487 178.911 177.584 -0.266 0.000 1.157 102 A CA 0.573 52.467 52.037 -0.238 0.000 0.670 102 A CB -0.837 18.047 19.000 -0.193 0.000 0.804 102 A HN 0.155 nan 8.150 nan 0.000 0.453 103 L N -0.397 120.532 121.223 -0.490 0.000 2.490 103 L HA 0.461 4.801 4.340 -0.000 0.000 0.245 103 L C 0.727 177.512 176.870 -0.141 0.000 1.185 103 L CA -0.078 54.532 54.840 -0.382 0.000 0.813 103 L CB 0.929 42.651 42.059 -0.562 0.000 1.233 103 L HN 0.388 nan 8.230 nan 0.000 0.489 104 S N -2.152 113.639 115.700 0.152 0.000 2.625 104 S HA 0.315 4.785 4.470 -0.000 0.000 0.271 104 S C 0.363 175.232 174.600 0.449 0.000 1.161 104 S CA -0.818 57.588 58.200 0.343 0.000 0.820 104 S CB 1.293 64.603 63.200 0.183 0.000 1.137 104 S HN 0.181 nan 8.310 nan 0.000 0.470 105 V N 1.345 121.520 119.914 0.434 0.000 2.324 105 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 105 V C 2.943 179.171 176.094 0.223 0.000 1.060 105 V CA 2.748 65.248 62.300 0.333 0.000 1.042 105 V CB -1.204 30.747 31.823 0.213 0.000 0.650 105 V HN 1.001 nan 8.190 nan 0.000 0.450 106 Q N 1.250 121.147 119.800 0.162 0.000 2.061 106 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 106 Q C 2.340 178.418 176.000 0.130 0.000 0.984 106 Q CA 2.666 58.537 55.803 0.114 0.000 0.846 106 Q CB -0.516 28.269 28.738 0.078 0.000 0.902 106 Q HN 0.797 nan 8.270 nan 0.000 0.421 107 S N -1.386 114.402 115.700 0.147 0.000 2.402 107 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 107 S C 1.985 176.677 174.600 0.154 0.000 1.021 107 S CA 1.060 59.335 58.200 0.126 0.000 0.974 107 S CB -0.694 62.563 63.200 0.094 0.000 0.800 107 S HN 0.222 nan 8.310 nan 0.000 0.484 108 V N 1.642 121.694 119.914 0.230 0.000 2.295 108 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 108 V C 2.919 179.113 176.094 0.167 0.000 1.049 108 V CA 1.782 64.210 62.300 0.214 0.000 1.024 108 V CB -1.261 30.735 31.823 0.290 0.000 0.648 108 V HN 0.683 nan 8.190 nan 0.000 0.447 109 C N -0.205 119.223 119.300 0.214 0.000 2.398 109 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 109 C C 2.654 177.709 174.990 0.109 0.000 1.222 109 C CA 1.084 60.207 59.018 0.176 0.000 1.746 109 C CB -1.224 26.614 27.740 0.163 0.000 2.039 109 C HN 0.527 nan 8.230 nan 0.000 0.470 110 L N 0.742 122.023 121.223 0.096 0.000 2.042 110 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 110 L C 2.641 179.547 176.870 0.059 0.000 1.076 110 L CA 1.657 56.541 54.840 0.072 0.000 0.749 110 L CB -0.754 41.344 42.059 0.065 0.000 0.893 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 S N 0.077 115.811 115.700 0.057 0.000 2.368 111 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 111 S C 1.946 176.554 174.600 0.014 0.000 1.030 111 S CA 1.219 59.440 58.200 0.035 0.000 0.999 111 S CB -0.242 62.977 63.200 0.032 0.000 0.844 111 S HN 0.297 nan 8.310 nan 0.000 0.459 112 I N 1.204 121.780 120.570 0.010 0.000 2.202 112 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 112 I C 2.047 178.176 176.117 0.020 0.000 1.091 112 I CA 1.049 62.344 61.300 -0.009 0.000 1.368 112 I CB -0.420 37.552 38.000 -0.046 0.000 1.058 112 I HN 0.213 nan 8.210 nan 0.000 0.410 113 I N 0.140 120.742 120.570 0.053 0.000 2.194 113 I HA -0.386 3.783 4.170 -0.000 0.000 0.246 113 I C 2.781 178.926 176.117 0.047 0.000 1.093 113 I CA 1.687 63.026 61.300 0.064 0.000 1.355 113 I CB -0.390 37.655 38.000 0.075 0.000 1.046 113 I HN 0.219 nan 8.210 nan 0.000 0.413 114 S N 0.350 116.074 115.700 0.041 0.000 2.368 114 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 114 S C 2.129 176.751 174.600 0.036 0.000 1.030 114 S CA 1.513 59.740 58.200 0.045 0.000 0.999 114 S CB -0.269 62.958 63.200 0.045 0.000 0.844 114 S HN 0.405 nan 8.310 nan 0.000 0.459 115 M N 0.658 120.253 119.600 -0.009 0.000 2.108 115 M HA -0.025 4.455 4.480 -0.000 0.000 0.261 115 M C 1.198 177.414 176.300 -0.140 0.000 1.066 115 M CA 1.585 56.835 55.300 -0.083 0.000 1.107 115 M CB -0.183 32.308 32.600 -0.181 0.000 1.356 115 M HN 0.325 nan 8.290 nan 0.000 0.406 116 L N 0.145 121.285 121.223 -0.138 0.000 2.612 116 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 116 L C 0.139 177.103 176.870 0.156 0.000 1.140 116 L CA -0.344 54.430 54.840 -0.110 0.000 0.896 116 L CB -0.413 41.428 42.059 -0.364 0.000 1.065 116 L HN 0.379 nan 8.230 nan 0.000 0.447 117 S N 0.000 115.773 115.700 0.123 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 117 S CA 0.000 58.280 58.200 0.134 0.000 1.107 117 S CB 0.000 63.300 63.200 0.166 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517