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 3i8i_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MRHLKSGRKL NRHSSHRLAL YRNQAKSLLT HGRITTTVPK AKELRGFVDH DATA SEQUENCE LIHLAKRGDL HARRLVLRDL QDVKLVRKLF DEIAPRYRDR QGGYTRVLKL DATA SEQUENCE AERRRGDGAP LALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.115 176.300 -0.309 0.000 1.140 1 M CA 0.000 55.000 55.300 -0.500 0.000 0.988 1 M CB 0.000 32.295 32.600 -0.508 0.000 1.302 2 R N 0.344 120.686 120.500 -0.263 0.000 3.364 2 R HA -0.106 4.234 4.340 -0.000 0.000 0.283 2 R C -0.314 175.972 176.300 -0.024 0.000 1.128 2 R CA 0.312 56.355 56.100 -0.096 0.000 0.762 2 R CB -2.725 27.539 30.300 -0.059 0.000 1.336 2 R HN 0.789 nan 8.270 nan 0.000 0.429 3 H N 0.991 120.061 119.070 0.000 0.000 2.060 3 H HA 0.048 4.604 4.556 -0.000 0.000 0.245 3 H C 1.947 177.275 175.328 -0.001 0.000 1.683 3 H CA 0.319 56.366 56.048 -0.000 0.000 1.337 3 H CB -0.016 29.745 29.762 -0.000 0.000 1.814 3 H HN 0.003 nan 8.280 nan 0.000 0.621 4 L N 1.193 122.519 121.223 0.172 0.000 3.056 4 L HA -0.191 4.149 4.340 -0.000 0.000 0.253 4 L C 0.262 177.162 176.870 0.050 0.000 1.210 4 L CA 1.213 56.096 54.840 0.070 0.000 0.845 4 L CB -1.612 40.474 42.059 0.045 0.000 1.068 4 L HN 0.303 nan 8.230 nan 0.000 0.470 5 K N -0.458 119.974 120.400 0.053 0.000 2.270 5 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 5 K C 0.449 177.064 176.600 0.025 0.000 1.023 5 K CA -0.160 56.147 56.287 0.033 0.000 0.955 5 K CB 1.136 33.653 32.500 0.028 0.000 0.975 5 K HN -0.087 nan 8.250 nan 0.000 0.471 6 S N 0.356 116.066 115.700 0.018 0.000 2.607 6 S HA 0.786 5.256 4.470 -0.000 0.000 0.303 6 S C -0.610 174.000 174.600 0.015 0.000 1.086 6 S CA -0.131 58.076 58.200 0.012 0.000 0.995 6 S CB 1.762 64.964 63.200 0.003 0.000 1.084 6 S HN 0.888 nan 8.310 nan 0.000 0.507 7 G N 2.330 111.138 108.800 0.013 0.000 3.039 7 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 7 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 7 G C -0.954 173.968 174.900 0.038 0.000 1.066 7 G CA -0.962 44.153 45.100 0.025 0.000 0.774 7 G HN 0.682 nan 8.290 nan 0.000 0.591 8 R N 0.804 121.337 120.500 0.056 0.000 2.582 8 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 8 R C 0.527 176.859 176.300 0.053 0.000 1.078 8 R CA -0.249 55.883 56.100 0.053 0.000 1.127 8 R CB 1.140 31.475 30.300 0.058 0.000 1.038 8 R HN 0.639 nan 8.270 nan 0.000 0.500 9 K N 3.375 123.783 120.400 0.012 0.000 2.507 9 K HA 0.197 4.517 4.320 -0.000 0.000 0.253 9 K C -0.958 175.614 176.600 -0.047 0.000 0.969 9 K CA -0.415 55.860 56.287 -0.020 0.000 0.908 9 K CB 0.703 33.196 32.500 -0.012 0.000 1.127 9 K HN 0.469 nan 8.250 nan 0.000 0.437 10 L N 4.432 125.595 121.223 -0.100 0.000 2.783 10 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 10 L C -0.090 176.693 176.870 -0.146 0.000 1.260 10 L CA -0.418 54.352 54.840 -0.117 0.000 1.184 10 L CB -0.103 41.866 42.059 -0.151 0.000 1.472 10 L HN 0.790 nan 8.230 nan 0.000 0.426 11 N N 1.686 120.331 118.700 -0.092 0.000 2.693 11 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 11 N C -0.091 175.353 175.510 -0.110 0.000 1.033 11 N CA 1.075 54.082 53.050 -0.071 0.000 0.747 11 N CB -0.631 37.825 38.487 -0.052 0.000 0.964 11 N HN 0.568 nan 8.380 nan 0.000 0.540 12 R N -0.683 119.715 120.500 -0.171 0.000 2.808 12 R HA 0.362 4.702 4.340 -0.000 0.000 0.272 12 R C -0.083 176.125 176.300 -0.153 0.000 0.995 12 R CA -0.838 55.091 56.100 -0.285 0.000 0.917 12 R CB 1.389 31.294 30.300 -0.658 0.000 1.217 12 R HN 0.342 nan 8.270 nan 0.000 0.471 13 H N -1.311 117.744 119.070 -0.025 0.000 2.500 13 H HA 0.322 4.878 4.556 0.000 0.000 0.351 13 H C 0.968 176.279 175.328 -0.030 0.000 1.281 13 H CA -0.385 55.655 56.048 -0.014 0.000 1.368 13 H CB 0.621 30.393 29.762 0.017 0.000 1.616 13 H HN 0.590 nan 8.280 nan 0.000 0.591 14 S N 0.787 116.575 115.700 0.148 0.000 2.427 14 S HA -0.353 4.117 4.470 -0.000 0.000 0.231 14 S C 2.210 176.836 174.600 0.043 0.000 1.045 14 S CA 2.139 60.381 58.200 0.069 0.000 1.154 14 S CB -1.471 61.784 63.200 0.092 0.000 1.093 14 S HN 0.868 nan 8.310 nan 0.000 0.422 15 S N 2.502 118.312 115.700 0.183 0.000 2.368 15 S HA -0.362 4.108 4.470 -0.000 0.000 0.226 15 S C 1.949 176.548 174.600 -0.002 0.000 1.044 15 S CA 1.843 60.114 58.200 0.118 0.000 1.062 15 S CB -1.371 61.951 63.200 0.205 0.000 0.931 15 S HN 0.704 nan 8.310 nan 0.000 0.440 16 H N 2.613 121.461 119.070 -0.369 0.000 2.290 16 H HA -0.018 4.538 4.556 -0.000 0.000 0.298 16 H C 2.434 177.538 175.328 -0.374 0.000 1.087 16 H CA 2.394 58.167 56.048 -0.457 0.000 1.291 16 H CB -0.805 28.448 29.762 -0.848 0.000 1.369 16 H HN 0.550 nan 8.280 nan 0.000 0.492 17 R N 0.252 120.506 120.500 -0.411 0.000 2.096 17 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 17 R C 2.624 178.534 176.300 -0.650 0.000 1.139 17 R CA 1.728 57.468 56.100 -0.601 0.000 0.952 17 R CB -0.569 29.415 30.300 -0.527 0.000 0.854 17 R HN 0.430 nan 8.270 nan 0.000 0.436 18 L N 0.366 121.374 121.223 -0.358 0.000 2.083 18 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 18 L C 1.957 178.740 176.870 -0.145 0.000 1.083 18 L CA 2.186 56.900 54.840 -0.210 0.000 0.752 18 L CB -0.934 41.108 42.059 -0.027 0.000 0.899 18 L HN 0.413 nan 8.230 nan 0.000 0.433 19 A N -0.517 122.244 122.820 -0.097 0.000 2.209 19 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 19 A C 2.004 179.560 177.584 -0.048 0.000 1.158 19 A CA 0.982 53.003 52.037 -0.026 0.000 0.742 19 A CB -0.307 18.699 19.000 0.009 0.000 0.790 19 A HN 0.509 nan 8.150 nan 0.000 0.472 20 L N -1.517 119.607 121.223 -0.164 0.000 2.056 20 L HA 0.068 4.408 4.340 -0.000 0.000 0.202 20 L C 2.189 178.975 176.870 -0.140 0.000 1.086 20 L CA 1.597 56.334 54.840 -0.171 0.000 0.758 20 L CB -1.131 40.722 42.059 -0.344 0.000 0.912 20 L HN 0.465 nan 8.230 nan 0.000 0.446 21 Y N 0.211 120.322 120.300 -0.316 0.000 2.096 21 Y HA -0.384 4.166 4.550 -0.000 0.000 0.278 21 Y C 2.783 178.392 175.900 -0.486 0.000 1.192 21 Y CA 1.509 59.249 58.100 -0.599 0.000 1.143 21 Y CB -0.388 37.386 38.460 -1.143 0.000 0.963 21 Y HN 0.245 nan 8.280 nan 0.000 0.505 22 R N 0.240 120.673 120.500 -0.112 0.000 2.083 22 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 22 R C 1.888 178.288 176.300 0.167 0.000 1.137 22 R CA 1.907 58.120 56.100 0.189 0.000 0.951 22 R CB -0.549 29.857 30.300 0.177 0.000 0.851 22 R HN 0.560 nan 8.270 nan 0.000 0.434 23 N N 0.203 118.953 118.700 0.082 0.000 2.188 23 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 23 N C 1.852 177.418 175.510 0.094 0.000 1.018 23 N CA 0.648 53.746 53.050 0.081 0.000 0.858 23 N CB 0.035 38.551 38.487 0.048 0.000 0.989 23 N HN 0.308 nan 8.380 nan 0.000 0.426 24 Q N 0.629 120.480 119.800 0.084 0.000 2.124 24 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 24 Q C 2.202 178.290 176.000 0.147 0.000 0.977 24 Q CA 1.117 56.977 55.803 0.095 0.000 0.850 24 Q CB -0.078 28.708 28.738 0.080 0.000 0.901 24 Q HN 0.389 nan 8.270 nan 0.000 0.429 25 A N 1.948 124.902 122.820 0.222 0.000 1.841 25 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 25 A C 1.973 179.670 177.584 0.189 0.000 1.199 25 A CA 1.694 53.897 52.037 0.276 0.000 0.621 25 A CB -0.501 18.780 19.000 0.468 0.000 0.835 25 A HN 0.209 nan 8.150 nan 0.000 0.445 26 K N -0.096 120.409 120.400 0.175 0.000 2.052 26 K HA -0.205 4.115 4.320 -0.000 0.000 0.215 26 K C 2.431 179.115 176.600 0.141 0.000 1.053 26 K CA 1.911 58.278 56.287 0.133 0.000 0.934 26 K CB -0.411 32.157 32.500 0.114 0.000 0.717 26 K HN 0.453 nan 8.250 nan 0.000 0.450 27 S N 1.320 117.109 115.700 0.149 0.000 2.354 27 S HA -0.136 4.334 4.470 -0.000 0.000 0.219 27 S C 1.749 176.482 174.600 0.222 0.000 1.035 27 S CA 1.104 59.415 58.200 0.184 0.000 1.037 27 S CB -0.401 62.862 63.200 0.106 0.000 0.956 27 S HN 0.274 nan 8.310 nan 0.000 0.428 28 L N 1.137 122.455 121.223 0.159 0.000 2.043 28 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 28 L C 1.490 178.448 176.870 0.148 0.000 1.075 28 L CA 1.808 56.736 54.840 0.146 0.000 0.752 28 L CB -0.924 41.207 42.059 0.121 0.000 0.891 28 L HN 0.282 nan 8.230 nan 0.000 0.432 29 L N -0.125 121.178 121.223 0.133 0.000 2.713 29 L HA 0.009 4.349 4.340 -0.000 0.000 0.245 29 L C 1.638 178.558 176.870 0.084 0.000 1.169 29 L CA 0.828 55.732 54.840 0.107 0.000 0.962 29 L CB -0.631 41.487 42.059 0.097 0.000 1.161 29 L HN 0.225 nan 8.230 nan 0.000 0.427 30 T N -3.342 111.272 114.554 0.100 0.000 3.115 30 T HA 0.090 4.440 4.350 -0.000 0.000 0.256 30 T C 1.070 175.670 174.700 -0.166 0.000 0.970 30 T CA 0.237 62.319 62.100 -0.029 0.000 1.010 30 T CB 0.194 69.038 68.868 -0.040 0.000 1.151 30 T HN 0.259 nan 8.240 nan 0.000 0.479 31 H N 0.135 119.231 119.070 0.044 0.000 2.652 31 H HA 0.473 5.029 4.556 -0.000 0.000 0.274 31 H C 1.773 177.127 175.328 0.043 0.000 1.021 31 H CA 0.285 56.356 56.048 0.038 0.000 1.187 31 H CB 0.284 30.067 29.762 0.035 0.000 1.505 31 H HN 0.433 nan 8.280 nan 0.000 0.530 32 G N 0.593 109.483 108.800 0.150 0.000 2.302 32 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 32 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 32 G C 0.615 175.584 174.900 0.115 0.000 0.995 32 G CA 0.613 45.784 45.100 0.118 0.000 0.622 32 G HN 0.547 nan 8.290 nan 0.000 0.538 33 R N -0.460 120.116 120.500 0.127 0.000 2.629 33 R HA 0.659 4.999 4.340 -0.000 0.000 0.266 33 R C -1.784 174.554 176.300 0.062 0.000 1.051 33 R CA -0.873 55.279 56.100 0.086 0.000 0.895 33 R CB 1.056 31.397 30.300 0.068 0.000 1.246 33 R HN 0.167 nan 8.270 nan 0.000 0.459 34 I N 1.752 122.342 120.570 0.034 0.000 2.802 34 I HA 0.308 4.478 4.170 -0.000 0.000 0.298 34 I C -0.564 175.553 176.117 -0.001 0.000 1.176 34 I CA -0.595 60.702 61.300 -0.005 0.000 1.025 34 I CB 2.561 40.564 38.000 0.005 0.000 1.243 34 I HN 0.600 nan 8.210 nan 0.000 0.424 35 T N 3.739 118.284 114.554 -0.015 0.000 2.770 35 T HA 0.689 5.039 4.350 -0.000 0.000 0.283 35 T C 0.276 174.971 174.700 -0.007 0.000 0.988 35 T CA -0.408 61.688 62.100 -0.007 0.000 0.957 35 T CB 1.560 70.422 68.868 -0.009 0.000 0.930 35 T HN 0.877 nan 8.240 nan 0.000 0.443 36 T N -0.780 113.774 114.554 -0.000 0.000 2.564 36 T HA 0.649 4.999 4.350 -0.000 0.000 0.265 36 T C -0.028 174.672 174.700 0.001 0.000 0.908 36 T CA -0.718 61.381 62.100 -0.000 0.000 1.166 36 T CB 0.614 69.485 68.868 0.005 0.000 1.497 36 T HN 0.518 nan 8.240 nan 0.000 0.484 37 T N 0.037 114.591 114.554 0.000 0.000 2.909 37 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 37 T C 1.618 176.320 174.700 0.003 0.000 1.005 37 T CA -0.419 61.681 62.100 -0.000 0.000 1.084 37 T CB 1.047 69.913 68.868 -0.004 0.000 0.975 37 T HN 0.490 nan 8.240 nan 0.000 0.509 38 V N 2.978 122.893 119.914 0.002 0.000 2.278 38 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 38 V C -0.542 175.553 176.094 0.003 0.000 1.062 38 V CA 1.775 64.076 62.300 0.002 0.000 1.038 38 V CB -1.795 30.028 31.823 0.001 0.000 0.646 38 V HN 0.737 nan 8.190 nan 0.000 0.447 39 P HA -0.086 nan 4.420 nan 0.000 0.215 39 P C 1.644 178.954 177.300 0.017 0.000 1.157 39 P CA 1.194 64.297 63.100 0.006 0.000 0.859 39 P CB -0.099 31.603 31.700 0.003 0.000 0.786 40 K N -0.546 119.865 120.400 0.019 0.000 2.281 40 K HA -0.100 4.221 4.320 -0.000 0.000 0.203 40 K C 1.892 178.513 176.600 0.034 0.000 1.046 40 K CA 1.421 57.731 56.287 0.039 0.000 0.938 40 K CB -0.435 32.077 32.500 0.021 0.000 0.737 40 K HN 0.101 nan 8.250 nan 0.000 0.458 41 A N 1.649 124.478 122.820 0.016 0.000 1.850 41 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 41 A C 1.680 179.261 177.584 -0.005 0.000 1.208 41 A CA 0.781 52.824 52.037 0.010 0.000 0.609 41 A CB -0.180 18.825 19.000 0.009 0.000 0.860 41 A HN 0.111 nan 8.150 nan 0.000 0.448 42 K N -0.388 120.007 120.400 -0.007 0.000 2.520 42 K HA -0.204 4.116 4.320 -0.000 0.000 0.198 42 K C 1.556 178.132 176.600 -0.040 0.000 1.045 42 K CA 1.541 57.817 56.287 -0.019 0.000 0.934 42 K CB -0.002 32.491 32.500 -0.013 0.000 0.766 42 K HN 0.514 nan 8.250 nan 0.000 0.483 43 E N 0.566 120.733 120.200 -0.053 0.000 2.244 43 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 43 E C 1.598 178.067 176.600 -0.218 0.000 0.939 43 E CA 0.020 56.336 56.400 -0.140 0.000 0.884 43 E CB 0.115 29.751 29.700 -0.106 0.000 0.850 43 E HN 0.086 nan 8.360 nan 0.000 0.481 44 L N 0.637 121.786 121.223 -0.123 0.000 2.187 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 44 L C 1.905 178.785 176.870 0.017 0.000 1.100 44 L CA 1.130 55.938 54.840 -0.054 0.000 0.765 44 L CB -0.095 41.979 42.059 0.024 0.000 0.904 44 L HN 0.137 nan 8.230 nan 0.000 0.437 45 R N -0.454 120.036 120.500 -0.017 0.000 2.147 45 R HA -0.173 4.167 4.340 -0.000 0.000 0.225 45 R C 2.198 178.489 176.300 -0.016 0.000 1.120 45 R CA 1.599 57.688 56.100 -0.018 0.000 0.891 45 R CB -1.366 28.910 30.300 -0.041 0.000 0.822 45 R HN 0.387 nan 8.270 nan 0.000 0.433 46 G N 0.005 108.781 108.800 -0.040 0.000 2.532 46 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 46 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 46 G C 1.196 176.118 174.900 0.036 0.000 1.102 46 G CA 0.818 45.898 45.100 -0.032 0.000 0.742 46 G HN 0.248 nan 8.290 nan 0.000 0.577 47 F N 0.503 120.383 119.950 -0.116 0.000 2.147 47 F HA 0.093 4.620 4.527 -0.000 0.000 0.291 47 F C 2.629 178.441 175.800 0.019 0.000 1.093 47 F CA 0.996 58.955 58.000 -0.069 0.000 1.263 47 F CB -0.247 38.657 39.000 -0.161 0.000 1.036 47 F HN -0.005 nan 8.300 nan 0.000 0.481 48 V N 0.616 120.589 119.914 0.099 0.000 2.270 48 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 48 V C 2.098 178.178 176.094 -0.022 0.000 1.043 48 V CA 2.184 64.494 62.300 0.016 0.000 1.014 48 V CB -0.732 31.140 31.823 0.082 0.000 0.645 48 V HN 0.247 nan 8.190 nan 0.000 0.447 49 D N -0.637 119.751 120.400 -0.020 0.000 2.133 49 D HA -0.261 4.379 4.640 -0.000 0.000 0.192 49 D C 2.060 178.379 176.300 0.032 0.000 1.001 49 D CA 2.155 56.119 54.000 -0.061 0.000 0.844 49 D CB -0.449 40.216 40.800 -0.225 0.000 0.944 49 D HN 0.631 nan 8.370 nan 0.000 0.447 50 H N 0.433 119.451 119.070 -0.087 0.000 2.352 50 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 50 H C 2.223 177.507 175.328 -0.074 0.000 1.097 50 H CA 1.272 57.275 56.048 -0.076 0.000 1.311 50 H CB -0.526 29.155 29.762 -0.136 0.000 1.377 50 H HN 0.095 nan 8.280 nan 0.000 0.504 51 L N -0.375 120.695 121.223 -0.255 0.000 2.046 51 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 51 L C 2.555 179.340 176.870 -0.141 0.000 1.077 51 L CA 1.376 56.054 54.840 -0.270 0.000 0.747 51 L CB -0.452 41.476 42.059 -0.217 0.000 0.896 51 L HN 0.345 nan 8.230 nan 0.000 0.432 52 I N -0.723 119.820 120.570 -0.046 0.000 2.090 52 I HA -0.403 3.767 4.170 -0.000 0.000 0.236 52 I C 2.509 178.606 176.117 -0.032 0.000 1.064 52 I CA 1.711 62.989 61.300 -0.036 0.000 1.324 52 I CB -0.665 37.323 38.000 -0.020 0.000 1.044 52 I HN 0.341 nan 8.210 nan 0.000 0.399 53 H N 0.222 119.313 119.070 0.034 0.000 2.466 53 H HA -0.238 4.318 4.556 0.000 0.000 0.297 53 H C 2.128 177.373 175.328 -0.138 0.000 1.113 53 H CA 0.952 57.016 56.048 0.028 0.000 1.273 53 H CB 0.291 30.178 29.762 0.209 0.000 1.371 53 H HN 0.131 nan 8.280 nan 0.000 0.528 54 L N 0.272 121.418 121.223 -0.128 0.000 2.072 54 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 54 L C 2.677 179.351 176.870 -0.328 0.000 1.079 54 L CA 1.677 56.371 54.840 -0.243 0.000 0.752 54 L CB -1.052 40.818 42.059 -0.314 0.000 0.906 54 L HN 0.327 nan 8.230 nan 0.000 0.436 55 A N -1.349 121.220 122.820 -0.418 0.000 2.067 55 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 55 A C 2.354 179.525 177.584 -0.688 0.000 1.158 55 A CA 1.595 53.032 52.037 -1.001 0.000 0.661 55 A CB -0.370 18.304 19.000 -0.544 0.000 0.801 55 A HN 0.333 nan 8.150 nan 0.000 0.452 56 K N -0.264 119.947 120.400 -0.315 0.000 1.984 56 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 56 K C 2.291 178.799 176.600 -0.153 0.000 1.046 56 K CA 1.350 57.537 56.287 -0.167 0.000 0.934 56 K CB -0.194 32.315 32.500 0.015 0.000 0.717 56 K HN 0.321 nan 8.250 nan 0.000 0.438 57 R N 0.855 121.282 120.500 -0.122 0.000 2.303 57 R HA -0.096 4.244 4.340 -0.000 0.000 0.225 57 R C 0.992 177.207 176.300 -0.143 0.000 1.114 57 R CA 1.377 57.415 56.100 -0.102 0.000 1.007 57 R CB -1.070 29.171 30.300 -0.099 0.000 0.861 57 R HN 0.467 nan 8.270 nan 0.000 0.471 58 G N 2.369 110.978 108.800 -0.318 0.000 2.438 58 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.333 58 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.333 58 G C 0.088 174.978 174.900 -0.017 0.000 0.922 58 G CA 1.337 46.205 45.100 -0.385 0.000 0.763 58 G HN 0.750 nan 8.290 nan 0.000 0.511 59 D N -0.713 119.711 120.400 0.039 0.000 2.158 59 D HA 0.238 4.878 4.640 -0.000 0.000 0.275 59 D C 1.931 178.350 176.300 0.198 0.000 1.170 59 D CA 0.273 54.337 54.000 0.107 0.000 1.007 59 D CB -0.382 40.467 40.800 0.082 0.000 1.144 59 D HN 0.378 nan 8.370 nan 0.000 0.509 60 L N -2.363 118.955 121.223 0.158 0.000 2.357 60 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 60 L C 2.406 179.383 176.870 0.178 0.000 1.075 60 L CA 0.456 55.387 54.840 0.151 0.000 0.830 60 L CB -0.425 41.692 42.059 0.096 0.000 0.996 60 L HN 0.467 nan 8.230 nan 0.000 0.467 61 H N 0.342 119.451 119.070 0.065 0.000 2.319 61 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 61 H C 2.053 177.425 175.328 0.074 0.000 1.092 61 H CA 1.430 57.508 56.048 0.050 0.000 1.302 61 H CB 0.314 30.096 29.762 0.033 0.000 1.373 61 H HN 0.563 nan 8.280 nan 0.000 0.497 62 A N 1.254 124.138 122.820 0.107 0.000 1.940 62 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 62 A C 2.474 180.215 177.584 0.261 0.000 1.176 62 A CA 1.479 53.568 52.037 0.086 0.000 0.631 62 A CB -0.661 18.383 19.000 0.073 0.000 0.814 62 A HN 0.417 nan 8.150 nan 0.000 0.446 63 R N -0.657 120.028 120.500 0.309 0.000 2.096 63 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 63 R C 2.334 178.588 176.300 -0.078 0.000 1.127 63 R CA 1.515 57.600 56.100 -0.025 0.000 0.968 63 R CB -0.165 30.026 30.300 -0.181 0.000 0.861 63 R HN 0.530 nan 8.270 nan 0.000 0.440 64 R N -0.369 120.115 120.500 -0.027 0.000 2.153 64 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 64 R C 1.890 178.154 176.300 -0.060 0.000 1.072 64 R CA 0.531 56.608 56.100 -0.038 0.000 0.990 64 R CB -0.009 30.295 30.300 0.008 0.000 0.889 64 R HN 0.097 nan 8.270 nan 0.000 0.452 65 L N -0.256 120.905 121.223 -0.103 0.000 2.034 65 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 65 L C 2.234 179.068 176.870 -0.060 0.000 1.074 65 L CA 1.366 56.139 54.840 -0.113 0.000 0.748 65 L CB -0.817 41.122 42.059 -0.200 0.000 0.905 65 L HN -0.111 nan 8.230 nan 0.000 0.439 66 V N -0.445 119.446 119.914 -0.038 0.000 2.469 66 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 66 V C 2.328 178.406 176.094 -0.027 0.000 1.064 66 V CA 1.030 63.317 62.300 -0.022 0.000 1.066 66 V CB -0.582 31.300 31.823 0.098 0.000 0.667 66 V HN 0.296 nan 8.190 nan 0.000 0.461 67 L N -0.310 120.884 121.223 -0.049 0.000 2.465 67 L HA 0.025 4.365 4.340 -0.000 0.000 0.224 67 L C 2.365 179.226 176.870 -0.016 0.000 1.145 67 L CA 1.474 56.282 54.840 -0.053 0.000 0.834 67 L CB -0.681 41.327 42.059 -0.086 0.000 0.944 67 L HN 0.207 nan 8.230 nan 0.000 0.451 68 R N -0.969 119.529 120.500 -0.004 0.000 2.093 68 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 68 R C 0.959 177.291 176.300 0.053 0.000 1.101 68 R CA 1.224 57.337 56.100 0.022 0.000 0.979 68 R CB -0.040 30.276 30.300 0.026 0.000 0.877 68 R HN 0.288 nan 8.270 nan 0.000 0.441 69 D N -0.294 120.142 120.400 0.060 0.000 2.339 69 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 69 D C 1.307 177.681 176.300 0.123 0.000 1.050 69 D CA 0.559 54.635 54.000 0.127 0.000 0.856 69 D CB 0.565 41.446 40.800 0.136 0.000 0.922 69 D HN 0.175 nan 8.370 nan 0.000 0.518 70 L N -1.271 119.992 121.223 0.065 0.000 2.694 70 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 70 L C 0.934 177.827 176.870 0.039 0.000 1.048 70 L CA 0.012 54.888 54.840 0.060 0.000 0.887 70 L CB 0.414 42.493 42.059 0.034 0.000 1.265 70 L HN -0.224 nan 8.230 nan 0.000 0.492 71 Q N -0.054 119.757 119.800 0.018 0.000 2.223 71 Q HA -0.266 4.074 4.340 -0.000 0.000 0.150 71 Q C 0.180 176.177 176.000 -0.005 0.000 0.715 71 Q CA 1.744 57.552 55.803 0.008 0.000 1.376 71 Q CB -1.183 27.568 28.738 0.022 0.000 1.373 71 Q HN 0.365 nan 8.270 nan 0.000 0.940 72 D N -0.329 120.068 120.400 -0.005 0.000 2.339 72 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 72 D C 1.107 177.383 176.300 -0.041 0.000 1.183 72 D CA 0.179 54.171 54.000 -0.014 0.000 0.859 72 D CB 0.992 41.792 40.800 -0.001 0.000 1.067 72 D HN 0.013 nan 8.370 nan 0.000 0.484 73 V N 4.655 124.541 119.914 -0.048 0.000 2.250 73 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 73 V C 1.327 177.374 176.094 -0.078 0.000 1.060 73 V CA 1.624 63.880 62.300 -0.074 0.000 1.030 73 V CB -0.290 31.498 31.823 -0.058 0.000 0.643 73 V HN 0.542 nan 8.190 nan 0.000 0.445 74 K N -0.184 120.186 120.400 -0.049 0.000 2.180 74 K HA 0.241 4.561 4.320 -0.000 0.000 0.251 74 K C 0.682 177.262 176.600 -0.033 0.000 1.014 74 K CA 0.064 56.327 56.287 -0.040 0.000 0.913 74 K CB 0.988 33.473 32.500 -0.026 0.000 1.008 74 K HN 0.117 nan 8.250 nan 0.000 0.490 75 L N 0.219 121.429 121.223 -0.021 0.000 2.462 75 L HA -0.292 4.048 4.340 -0.000 0.000 0.444 75 L C 1.207 178.076 176.870 -0.002 0.000 0.704 75 L CA 1.624 56.461 54.840 -0.004 0.000 3.285 75 L CB -1.730 40.331 42.059 0.002 0.000 0.573 75 L HN 0.528 nan 8.230 nan 0.000 0.787 76 V N 1.046 120.930 119.914 -0.050 0.000 2.453 76 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 76 V C 2.664 178.669 176.094 -0.149 0.000 1.048 76 V CA 2.301 64.533 62.300 -0.115 0.000 1.049 76 V CB -0.519 31.173 31.823 -0.220 0.000 0.672 76 V HN 0.409 nan 8.190 nan 0.000 0.457 77 R N 0.210 120.640 120.500 -0.115 0.000 2.061 77 R HA -0.176 4.164 4.340 -0.000 0.000 0.230 77 R C 2.497 178.819 176.300 0.036 0.000 1.140 77 R CA 1.882 57.943 56.100 -0.065 0.000 0.940 77 R CB -0.367 29.903 30.300 -0.050 0.000 0.839 77 R HN 0.385 nan 8.270 nan 0.000 0.429 78 K N 0.954 121.370 120.400 0.026 0.000 2.173 78 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 78 K C 2.051 178.705 176.600 0.090 0.000 1.046 78 K CA 1.264 57.579 56.287 0.046 0.000 0.929 78 K CB -0.155 32.360 32.500 0.024 0.000 0.720 78 K HN 0.238 nan 8.250 nan 0.000 0.453 79 L N 0.034 121.332 121.223 0.125 0.000 2.044 79 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 79 L C 2.120 179.158 176.870 0.281 0.000 1.075 79 L CA 1.299 56.253 54.840 0.190 0.000 0.747 79 L CB -0.272 41.916 42.059 0.215 0.000 0.903 79 L HN 0.237 nan 8.230 nan 0.000 0.435 80 F N 0.797 120.745 119.950 -0.003 0.000 2.084 80 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 80 F C 0.982 176.781 175.800 -0.002 0.000 1.111 80 F CA 0.870 58.867 58.000 -0.005 0.000 1.224 80 F CB 0.034 39.028 39.000 -0.010 0.000 0.991 80 F HN 0.342 nan 8.300 nan 0.000 0.471 81 D N -0.847 119.673 120.400 0.200 0.000 3.018 81 D HA 0.200 4.840 4.640 -0.000 0.000 0.331 81 D C 0.057 176.391 176.300 0.055 0.000 1.334 81 D CA -0.039 54.019 54.000 0.096 0.000 0.900 81 D CB 0.218 41.071 40.800 0.088 0.000 1.059 81 D HN 0.310 nan 8.370 nan 0.000 0.498 82 E N -0.549 119.679 120.200 0.047 0.000 1.964 82 E HA -0.006 4.344 4.350 -0.000 0.000 0.242 82 E C 1.290 177.901 176.600 0.019 0.000 1.079 82 E CA -0.168 56.245 56.400 0.022 0.000 1.600 82 E CB 0.113 29.829 29.700 0.027 0.000 3.831 82 E HN 0.078 nan 8.360 nan 0.000 0.963 83 I N 1.929 122.538 120.570 0.065 0.000 2.260 83 I HA -0.015 4.155 4.170 -0.000 0.000 0.237 83 I C 2.736 178.947 176.117 0.157 0.000 1.075 83 I CA 1.384 62.756 61.300 0.120 0.000 1.376 83 I CB -1.208 36.889 38.000 0.161 0.000 1.107 83 I HN 0.042 nan 8.210 nan 0.000 0.420 84 A N 2.090 124.977 122.820 0.112 0.000 1.896 84 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 84 A C 0.192 177.790 177.584 0.024 0.000 1.206 84 A CA 2.366 54.441 52.037 0.063 0.000 0.647 84 A CB -2.251 16.698 19.000 -0.086 0.000 0.828 84 A HN 0.271 nan 8.150 nan 0.000 0.455 85 P HA -0.235 nan 4.420 nan 0.000 0.216 85 P C 1.159 178.365 177.300 -0.156 0.000 1.167 85 P CA 1.902 64.954 63.100 -0.079 0.000 0.933 85 P CB -0.274 31.387 31.700 -0.066 0.000 0.793 86 R N -2.468 117.871 120.500 -0.269 0.000 2.407 86 R HA -0.190 4.150 4.340 -0.000 0.000 0.241 86 R C 1.318 177.193 176.300 -0.708 0.000 1.180 86 R CA 1.291 57.088 56.100 -0.505 0.000 1.048 86 R CB -0.644 29.244 30.300 -0.686 0.000 0.847 86 R HN 0.437 nan 8.270 nan 0.000 0.488 87 Y N -2.073 118.122 120.300 -0.175 0.000 2.452 87 Y HA 0.186 4.736 4.550 -0.000 0.000 0.262 87 Y C 1.921 177.678 175.900 -0.237 0.000 1.089 87 Y CA -0.760 57.186 58.100 -0.257 0.000 1.262 87 Y CB -0.038 38.127 38.460 -0.491 0.000 1.236 87 Y HN -0.190 nan 8.280 nan 0.000 0.512 88 R N 1.405 121.866 120.500 -0.065 0.000 2.234 88 R HA -0.277 4.063 4.340 -0.000 0.000 0.262 88 R C 0.770 177.040 176.300 -0.050 0.000 1.150 88 R CA 2.517 58.577 56.100 -0.067 0.000 0.981 88 R CB -0.441 29.824 30.300 -0.058 0.000 0.899 88 R HN 0.396 nan 8.270 nan 0.000 0.458 89 D N -0.307 120.068 120.400 -0.041 0.000 2.149 89 D HA -0.086 4.554 4.640 -0.000 0.000 0.206 89 D C 0.902 177.199 176.300 -0.004 0.000 0.967 89 D CA 0.318 54.306 54.000 -0.021 0.000 0.848 89 D CB -0.100 40.687 40.800 -0.021 0.000 0.998 89 D HN 0.186 nan 8.370 nan 0.000 0.474 90 R N 1.964 122.471 120.500 0.011 0.000 2.491 90 R HA 0.016 4.356 4.340 -0.000 0.000 0.283 90 R C -0.344 176.001 176.300 0.074 0.000 1.072 90 R CA 0.002 56.140 56.100 0.063 0.000 1.048 90 R CB 0.549 30.927 30.300 0.130 0.000 0.983 90 R HN -0.006 nan 8.270 nan 0.000 0.450 91 Q N 3.491 123.359 119.800 0.114 0.000 2.310 91 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 91 Q C -0.722 175.348 176.000 0.117 0.000 1.025 91 Q CA -0.108 55.773 55.803 0.131 0.000 0.772 91 Q CB 1.845 30.594 28.738 0.018 0.000 1.253 91 Q HN 0.884 nan 8.270 nan 0.000 0.450 92 G N 1.010 109.813 108.800 0.006 0.000 3.019 92 G HA2 0.322 4.282 3.960 -0.000 0.000 0.686 92 G HA3 0.322 4.282 3.960 -0.000 0.000 0.686 92 G C 0.446 175.152 174.900 -0.323 0.000 1.056 92 G CA 0.041 44.932 45.100 -0.348 0.000 0.774 92 G HN 1.985 nan 8.290 nan 0.000 0.583 93 G N 0.735 109.235 108.800 -0.499 0.000 2.341 93 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.278 93 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.278 93 G C 0.671 175.517 174.900 -0.091 0.000 1.111 93 G CA 0.879 45.836 45.100 -0.238 0.000 0.982 93 G HN 1.729 nan 8.290 nan 0.000 0.502 94 Y N -0.598 119.603 120.300 -0.164 0.000 2.529 94 Y HA 0.317 4.867 4.550 -0.000 0.000 0.290 94 Y C 1.782 177.587 175.900 -0.159 0.000 1.177 94 Y CA 0.522 58.440 58.100 -0.303 0.000 1.305 94 Y CB 0.729 38.794 38.460 -0.658 0.000 1.047 94 Y HN 0.406 nan 8.280 nan 0.000 0.522 95 T N 1.072 115.629 114.554 0.005 0.000 2.916 95 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 95 T C -1.213 173.498 174.700 0.018 0.000 1.031 95 T CA -0.835 61.280 62.100 0.026 0.000 0.993 95 T CB 1.458 70.332 68.868 0.011 0.000 1.045 95 T HN 0.129 nan 8.240 nan 0.000 0.454 96 R N 3.646 124.169 120.500 0.038 0.000 2.711 96 R HA 0.768 5.108 4.340 -0.000 0.000 0.284 96 R C -1.875 174.439 176.300 0.023 0.000 0.968 96 R CA -0.579 55.537 56.100 0.027 0.000 0.924 96 R CB 1.711 32.035 30.300 0.038 0.000 1.162 96 R HN 0.484 nan 8.270 nan 0.000 0.465 97 V N 5.845 125.767 119.914 0.014 0.000 2.443 97 V HA 0.399 4.519 4.120 -0.000 0.000 0.293 97 V C -0.247 175.853 176.094 0.011 0.000 1.021 97 V CA -0.695 61.612 62.300 0.012 0.000 0.848 97 V CB 1.645 33.471 31.823 0.005 0.000 0.998 97 V HN 0.616 nan 8.190 nan 0.000 0.424 98 L N 4.657 125.888 121.223 0.013 0.000 2.331 98 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 98 L C -0.149 176.726 176.870 0.009 0.000 1.022 98 L CA -0.887 53.959 54.840 0.011 0.000 0.812 98 L CB 2.102 44.169 42.059 0.014 0.000 1.257 98 L HN 0.505 nan 8.230 nan 0.000 0.435 99 K N 3.237 123.641 120.400 0.007 0.000 2.293 99 K HA 0.438 4.758 4.320 -0.000 0.000 0.267 99 K C -0.874 175.729 176.600 0.005 0.000 1.010 99 K CA -0.891 55.399 56.287 0.005 0.000 0.875 99 K CB 1.646 34.148 32.500 0.003 0.000 1.106 99 K HN 0.261 nan 8.250 nan 0.000 0.450 100 L N 2.186 123.412 121.223 0.005 0.000 2.483 100 L HA -0.002 4.338 4.340 -0.000 0.000 0.275 100 L C 1.637 178.509 176.870 0.003 0.000 1.220 100 L CA 0.723 55.566 54.840 0.004 0.000 0.833 100 L CB 0.243 42.304 42.059 0.003 0.000 1.102 100 L HN 0.872 nan 8.230 nan 0.000 0.490 101 A N 2.629 125.451 122.820 0.003 0.000 1.930 101 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 101 A C 0.899 178.484 177.584 0.002 0.000 1.176 101 A CA 0.483 52.521 52.037 0.002 0.000 0.632 101 A CB -0.176 18.826 19.000 0.003 0.000 0.819 101 A HN 0.797 nan 8.150 nan 0.000 0.445 102 E N -0.133 120.068 120.200 0.002 0.000 2.374 102 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 102 E C -0.471 176.129 176.600 0.000 0.000 1.101 102 E CA -0.334 56.066 56.400 0.001 0.000 0.907 102 E CB 0.619 30.319 29.700 0.001 0.000 1.014 102 E HN 0.297 nan 8.360 nan 0.000 0.427 103 R N 1.610 122.109 120.500 -0.000 0.000 2.562 103 R HA 0.317 4.657 4.340 -0.000 0.000 0.298 103 R C -0.484 175.815 176.300 -0.001 0.000 0.961 103 R CA -1.142 54.958 56.100 -0.001 0.000 0.881 103 R CB 1.607 31.907 30.300 -0.001 0.000 1.159 103 R HN 0.321 nan 8.270 nan 0.000 0.450 104 R N 2.200 122.699 120.500 -0.002 0.000 2.485 104 R HA -0.107 4.233 4.340 -0.000 0.000 0.304 104 R C -0.133 176.166 176.300 -0.001 0.000 0.934 104 R CA 0.417 56.516 56.100 -0.002 0.000 1.102 104 R CB 0.201 30.499 30.300 -0.003 0.000 0.906 104 R HN 0.493 nan 8.270 nan 0.000 0.407 105 R N 3.296 123.796 120.500 -0.001 0.000 2.248 105 R HA 0.391 4.731 4.340 -0.000 0.000 0.337 105 R C 0.492 176.792 176.300 -0.001 0.000 1.106 105 R CA 0.275 56.374 56.100 -0.001 0.000 0.959 105 R CB 0.821 31.121 30.300 -0.000 0.000 1.075 105 R HN 0.706 nan 8.270 nan 0.000 0.480 106 G N 2.632 111.431 108.800 -0.001 0.000 3.990 106 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.213 106 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.213 106 G C -0.092 174.807 174.900 -0.001 0.000 0.849 106 G CA 0.208 45.307 45.100 -0.001 0.000 0.857 106 G HN 0.663 nan 8.290 nan 0.000 0.484 107 D N -1.162 119.237 120.400 -0.001 0.000 2.520 107 D HA 0.240 4.880 4.640 -0.000 0.000 0.386 107 D C 1.366 177.665 176.300 -0.002 0.000 1.267 107 D CA 0.840 54.839 54.000 -0.002 0.000 0.958 107 D CB -0.795 40.004 40.800 -0.002 0.000 1.462 107 D HN 1.392 nan 8.370 nan 0.000 0.438 108 G N 0.788 109.587 108.800 -0.002 0.000 2.341 108 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.292 108 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.292 108 G C 0.574 175.473 174.900 -0.002 0.000 1.021 108 G CA 0.372 45.471 45.100 -0.002 0.000 0.905 108 G HN 1.015 nan 8.290 nan 0.000 0.508 109 A N 0.801 123.620 122.820 -0.002 0.000 2.409 109 A HA 0.678 4.998 4.320 -0.000 0.000 0.262 109 A C -1.127 176.456 177.584 -0.002 0.000 1.113 109 A CA -1.027 51.008 52.037 -0.003 0.000 0.790 109 A CB 0.695 19.693 19.000 -0.004 0.000 1.046 109 A HN 0.308 nan 8.150 nan 0.000 0.496 110 P HA 0.305 nan 4.420 nan 0.000 0.282 110 P C -0.768 176.532 177.300 -0.001 0.000 1.262 110 P CA 0.167 63.267 63.100 -0.001 0.000 0.773 110 P CB 0.770 32.470 31.700 -0.001 0.000 0.879 111 L N 2.751 123.974 121.223 -0.000 0.000 2.358 111 L HA 0.835 5.175 4.340 -0.000 0.000 0.268 111 L C 0.567 177.438 176.870 0.002 0.000 1.032 111 L CA -0.862 53.978 54.840 0.000 0.000 0.805 111 L CB 1.495 43.554 42.059 -0.001 0.000 1.253 111 L HN 0.416 nan 8.230 nan 0.000 0.452 112 A N 1.297 124.118 122.820 0.003 0.000 2.572 112 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 112 A C -1.711 175.877 177.584 0.007 0.000 1.072 112 A CA -0.466 51.574 52.037 0.005 0.000 0.691 112 A CB 1.673 20.676 19.000 0.005 0.000 1.291 112 A HN 0.422 nan 8.150 nan 0.000 0.404 113 L N 1.348 122.577 121.223 0.010 0.000 2.325 113 L HA 0.742 5.082 4.340 -0.000 0.000 0.279 113 L C -0.717 176.165 176.870 0.019 0.000 1.054 113 L CA -0.195 54.653 54.840 0.014 0.000 0.804 113 L CB 1.633 43.701 42.059 0.015 0.000 1.200 113 L HN 0.466 nan 8.230 nan 0.000 0.436 114 V N 4.575 124.504 119.914 0.025 0.000 2.525 114 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 114 V C -0.734 175.388 176.094 0.046 0.000 1.034 114 V CA -0.608 61.712 62.300 0.033 0.000 0.863 114 V CB 1.796 33.639 31.823 0.034 0.000 0.999 114 V HN 0.878 nan 8.190 nan 0.000 0.423 115 E N 4.957 125.188 120.200 0.053 0.000 2.367 115 E HA 0.679 5.029 4.350 -0.000 0.000 0.273 115 E C -1.454 175.197 176.600 0.084 0.000 0.903 115 E CA -1.077 55.365 56.400 0.069 0.000 0.764 115 E CB 2.398 32.136 29.700 0.063 0.000 1.252 115 E HN 0.443 nan 8.360 nan 0.000 0.446 116 L N 2.596 123.884 121.223 0.108 0.000 2.360 116 L HA 0.202 4.542 4.340 -0.000 0.000 0.276 116 L C 0.596 177.573 176.870 0.178 0.000 1.121 116 L CA -0.437 54.493 54.840 0.151 0.000 0.845 116 L CB 1.039 43.206 42.059 0.181 0.000 1.143 116 L HN 0.522 nan 8.230 nan 0.000 0.452 117 V N 3.802 123.845 119.914 0.216 0.000 4.089 117 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 117 V C 0.029 176.270 176.094 0.246 0.000 0.997 117 V CA 0.643 63.065 62.300 0.204 0.000 0.788 117 V CB 1.468 33.397 31.823 0.177 0.000 1.175 117 V HN 1.109 nan 8.190 nan 0.000 0.383 118 E N 0.000 120.306 120.200 0.177 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.422 56.400 0.037 0.000 0.976 118 E CB 0.000 29.561 29.700 -0.232 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440