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 1y82_1_D DATA FIRST_RESID 3 DATA SEQUENCE LPPDITFDSL ALIKXHSQSX KKILEITLAK FTVNLSIVTV YRYLTVRAYL DATA SEQUENCE KKNIELELDV LKDIYNIVPL NEEIAIKAAQ IEADLXRKGX XPDIEDVLTA DATA SEQUENCE ATAIYTKSLL ITDDSKRYEP XRRFGLDTXP LDKFVKEVE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 177.008 176.870 0.230 0.000 1.165 3 L CA 0.000 54.958 54.840 0.197 0.000 0.813 3 L CB 0.000 42.122 42.059 0.105 0.000 0.961 4 P HA 0.220 nan 4.420 nan 0.000 0.275 4 P C -2.308 175.155 177.300 0.270 0.000 1.228 4 P CA -0.978 62.213 63.100 0.152 0.000 0.786 4 P CB 0.482 32.220 31.700 0.063 0.000 0.927 5 P HA -0.061 nan 4.420 nan 0.000 0.223 5 P C -0.081 177.368 177.300 0.248 0.000 1.151 5 P CA 1.147 64.388 63.100 0.235 0.000 0.787 5 P CB 0.403 32.162 31.700 0.098 0.000 0.788 6 D N 1.191 121.664 120.400 0.122 0.000 2.317 6 D HA 0.313 4.953 4.640 -0.001 0.000 0.234 6 D C 0.502 176.764 176.300 -0.062 0.000 1.112 6 D CA -0.129 53.895 54.000 0.040 0.000 0.840 6 D CB 1.452 42.252 40.800 0.001 0.000 1.078 6 D HN 0.203 nan 8.370 nan 0.000 0.486 7 I N -1.274 119.219 120.570 -0.128 0.000 3.145 7 I HA 0.729 4.899 4.170 -0.001 0.000 0.313 7 I C -0.712 175.172 176.117 -0.388 0.000 1.122 7 I CA -0.564 60.517 61.300 -0.366 0.000 0.987 7 I CB 2.795 40.397 38.000 -0.664 0.000 1.236 7 I HN 0.117 nan 8.210 nan 0.000 0.453 8 T N 1.294 115.480 114.554 -0.614 0.000 2.821 8 T HA 0.680 5.030 4.350 -0.001 0.000 0.306 8 T C -1.898 172.306 174.700 -0.826 0.000 1.313 8 T CA -0.341 61.447 62.100 -0.521 0.000 1.012 8 T CB 1.294 69.999 68.868 -0.272 0.000 1.298 8 T HN 0.476 nan 8.240 nan 0.000 0.502 9 F N 2.105 121.891 119.950 -0.273 0.000 2.577 9 F HA 0.517 5.044 4.527 -0.000 0.000 0.318 9 F C 0.452 176.126 175.800 -0.211 0.000 1.065 9 F CA -0.779 57.062 58.000 -0.265 0.000 0.929 9 F CB 1.655 40.492 39.000 -0.272 0.000 1.237 9 F HN 0.643 nan 8.300 nan 0.000 0.468 10 D N -0.419 120.002 120.400 0.035 0.000 2.511 10 D HA 0.250 4.889 4.640 -0.001 0.000 0.276 10 D C 0.746 177.061 176.300 0.025 0.000 1.220 10 D CA -0.497 53.524 54.000 0.036 0.000 1.077 10 D CB 0.234 41.105 40.800 0.119 0.000 1.126 10 D HN 0.316 nan 8.370 nan 0.000 0.583 11 S N -0.996 114.717 115.700 0.022 0.000 2.355 11 S HA -0.115 4.355 4.470 -0.001 0.000 0.222 11 S C 1.688 176.282 174.600 -0.009 0.000 1.031 11 S CA 0.644 58.840 58.200 -0.007 0.000 0.993 11 S CB -0.443 62.751 63.200 -0.010 0.000 0.859 11 S HN 0.486 nan 8.310 nan 0.000 0.453 12 L N 2.076 123.304 121.223 0.007 0.000 2.046 12 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 12 L C 2.351 179.217 176.870 -0.008 0.000 1.077 12 L CA 1.838 56.680 54.840 0.004 0.000 0.747 12 L CB -1.186 40.882 42.059 0.016 0.000 0.896 12 L HN 0.245 nan 8.230 nan 0.000 0.432 13 A N -0.664 122.163 122.820 0.011 0.000 1.877 13 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 13 A C 2.257 179.731 177.584 -0.184 0.000 1.186 13 A CA 1.923 53.962 52.037 0.003 0.000 0.620 13 A CB -1.059 18.043 19.000 0.169 0.000 0.822 13 A HN 0.471 nan 8.150 nan 0.000 0.443 14 L N 0.074 121.151 121.223 -0.243 0.000 1.989 14 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 14 L C 2.200 178.805 176.870 -0.443 0.000 1.071 14 L CA 1.792 56.334 54.840 -0.496 0.000 0.749 14 L CB -0.438 41.304 42.059 -0.529 0.000 0.890 14 L HN 0.371 nan 8.230 nan 0.000 0.431 15 I N -0.423 120.050 120.570 -0.161 0.000 2.194 15 I HA -0.273 3.897 4.170 -0.001 0.000 0.246 15 I C 1.595 177.724 176.117 0.021 0.000 1.093 15 I CA 1.149 62.462 61.300 0.021 0.000 1.355 15 I CB -1.183 36.849 38.000 0.052 0.000 1.046 15 I HN 0.338 nan 8.210 nan 0.000 0.413 19 S N 0.716 116.498 115.700 0.136 0.000 2.614 19 S HA 0.072 4.542 4.470 -0.001 0.000 0.265 19 S C 1.418 176.051 174.600 0.054 0.000 1.303 19 S CA -0.534 57.717 58.200 0.086 0.000 1.000 19 S CB 1.930 65.169 63.200 0.064 0.000 0.935 19 S HN 0.139 nan 8.310 nan 0.000 0.551 20 Q N 1.241 121.066 119.800 0.041 0.000 2.077 20 Q HA -0.078 4.262 4.340 -0.001 0.000 0.206 20 Q C 1.478 177.492 176.000 0.024 0.000 0.989 20 Q CA 1.648 57.467 55.803 0.027 0.000 0.853 20 Q CB -1.130 27.622 28.738 0.023 0.000 0.907 20 Q HN 0.954 nan 8.270 nan 0.000 0.418 24 K N 1.281 121.690 120.400 0.015 0.000 2.025 24 K HA 0.231 4.550 4.320 -0.001 0.000 0.207 24 K C 2.115 178.731 176.600 0.026 0.000 1.049 24 K CA 1.620 57.916 56.287 0.015 0.000 0.933 24 K CB -0.732 31.774 32.500 0.009 0.000 0.714 24 K HN 0.393 nan 8.250 nan 0.000 0.438 25 I N 0.929 121.518 120.570 0.033 0.000 2.208 25 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 25 I C 2.498 178.675 176.117 0.101 0.000 1.097 25 I CA 1.130 62.459 61.300 0.048 0.000 1.363 25 I CB -1.137 36.889 38.000 0.044 0.000 1.051 25 I HN 0.331 nan 8.210 nan 0.000 0.413 26 L N 1.017 122.295 121.223 0.092 0.000 2.017 26 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 26 L C 2.497 179.421 176.870 0.091 0.000 1.073 26 L CA 1.850 56.754 54.840 0.106 0.000 0.745 26 L CB -0.718 41.373 42.059 0.054 0.000 0.894 26 L HN 0.226 nan 8.230 nan 0.000 0.432 27 E N -0.789 119.440 120.200 0.048 0.000 2.065 27 E HA -0.274 4.076 4.350 -0.001 0.000 0.201 27 E C 2.143 178.774 176.600 0.051 0.000 1.016 27 E CA 2.661 59.080 56.400 0.031 0.000 0.818 27 E CB -0.137 29.571 29.700 0.013 0.000 0.749 27 E HN 0.452 nan 8.360 nan 0.000 0.453 28 I N 0.113 120.720 120.570 0.062 0.000 2.493 28 I HA -0.156 4.014 4.170 -0.001 0.000 0.254 28 I C 2.400 178.601 176.117 0.139 0.000 1.160 28 I CA 1.427 62.764 61.300 0.060 0.000 1.445 28 I CB -1.350 36.671 38.000 0.035 0.000 1.086 28 I HN 0.312 nan 8.210 nan 0.000 0.433 29 T N 0.775 115.485 114.554 0.260 0.000 2.737 29 T HA -0.038 4.312 4.350 -0.001 0.000 0.265 29 T C 1.971 176.921 174.700 0.416 0.000 1.038 29 T CA 1.294 63.706 62.100 0.521 0.000 1.144 29 T CB -0.274 68.944 68.868 0.584 0.000 0.866 29 T HN 0.386 nan 8.240 nan 0.000 0.434 30 L N 0.595 121.956 121.223 0.230 0.000 2.291 30 L HA 0.054 4.394 4.340 -0.001 0.000 0.214 30 L C 2.860 179.776 176.870 0.077 0.000 1.120 30 L CA 0.757 55.678 54.840 0.135 0.000 0.799 30 L CB -0.544 41.534 42.059 0.033 0.000 0.925 30 L HN 0.247 nan 8.230 nan 0.000 0.446 31 A N -0.264 122.585 122.820 0.048 0.000 1.975 31 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 31 A C 2.363 179.912 177.584 -0.058 0.000 1.170 31 A CA 1.132 53.165 52.037 -0.007 0.000 0.656 31 A CB -0.070 18.918 19.000 -0.020 0.000 0.821 31 A HN 0.248 nan 8.150 nan 0.000 0.449 32 K N -2.210 118.118 120.400 -0.120 0.000 2.244 32 K HA 0.220 4.540 4.320 -0.001 0.000 0.200 32 K C -0.784 175.542 176.600 -0.456 0.000 1.052 32 K CA 0.175 56.219 56.287 -0.405 0.000 0.980 32 K CB 0.154 32.223 32.500 -0.719 0.000 0.838 32 K HN 0.340 nan 8.250 nan 0.000 0.481 33 F N 0.195 120.204 119.950 0.099 0.000 2.538 33 F HA 0.302 4.828 4.527 -0.001 0.000 0.325 33 F C -0.129 175.723 175.800 0.087 0.000 1.066 33 F CA -0.961 57.099 58.000 0.101 0.000 0.946 33 F CB 1.880 40.973 39.000 0.155 0.000 1.199 33 F HN -0.332 nan 8.300 nan 0.000 0.473 34 T N 2.400 117.115 114.554 0.268 0.000 2.728 34 T HA 0.448 4.798 4.350 -0.001 0.000 0.296 34 T C -0.399 174.404 174.700 0.171 0.000 0.940 34 T CA -0.519 61.688 62.100 0.179 0.000 1.013 34 T CB 0.628 69.562 68.868 0.110 0.000 0.912 34 T HN 0.273 nan 8.240 nan 0.000 0.484 35 V N 5.215 125.258 119.914 0.214 0.000 2.333 35 V HA 0.277 4.397 4.120 -0.001 0.000 0.274 35 V C 0.256 176.450 176.094 0.167 0.000 1.028 35 V CA -0.989 61.439 62.300 0.212 0.000 0.851 35 V CB 0.358 32.451 31.823 0.450 0.000 1.000 35 V HN 0.777 nan 8.190 nan 0.000 0.456 36 N N 6.018 124.746 118.700 0.048 0.000 2.678 36 N HA 0.371 5.111 4.740 -0.001 0.000 0.231 36 N C -0.692 174.814 175.510 -0.008 0.000 1.038 36 N CA -0.184 52.888 53.050 0.035 0.000 0.932 36 N CB 1.669 40.164 38.487 0.014 0.000 1.176 36 N HN 0.555 nan 8.380 nan 0.000 0.511 37 L N 1.052 122.272 121.223 -0.006 0.000 2.276 37 L HA 0.177 4.516 4.340 -0.001 0.000 0.286 37 L C 1.147 178.003 176.870 -0.023 0.000 1.061 37 L CA -0.340 54.458 54.840 -0.071 0.000 0.807 37 L CB 1.201 43.155 42.059 -0.174 0.000 1.177 37 L HN 0.331 nan 8.230 nan 0.000 0.429 38 S N 2.253 117.938 115.700 -0.026 0.000 2.549 38 S HA -0.012 4.457 4.470 -0.001 0.000 0.286 38 S C 1.157 175.768 174.600 0.019 0.000 1.314 38 S CA -0.524 57.677 58.200 0.002 0.000 1.062 38 S CB 0.453 63.654 63.200 0.002 0.000 0.865 38 S HN 0.518 nan 8.310 nan 0.000 0.498 39 I N 6.260 126.850 120.570 0.034 0.000 2.530 39 I HA -0.100 4.069 4.170 -0.001 0.000 0.257 39 I C 1.760 177.944 176.117 0.111 0.000 1.179 39 I CA 1.426 62.763 61.300 0.061 0.000 1.440 39 I CB -0.248 37.777 38.000 0.043 0.000 1.087 39 I HN 0.611 nan 8.210 nan 0.000 0.440 40 V N -0.094 119.882 119.914 0.103 0.000 2.379 40 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 40 V C 2.398 178.594 176.094 0.171 0.000 1.044 40 V CA 2.250 64.661 62.300 0.185 0.000 1.036 40 V CB -1.055 30.836 31.823 0.114 0.000 0.664 40 V HN 0.455 nan 8.190 nan 0.000 0.453 41 T N 0.043 114.639 114.554 0.071 0.000 2.708 41 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 41 T C 1.979 176.689 174.700 0.017 0.000 1.037 41 T CA 1.639 63.748 62.100 0.014 0.000 1.146 41 T CB -0.245 68.599 68.868 -0.039 0.000 0.865 41 T HN 0.258 nan 8.240 nan 0.000 0.435 42 V N 1.175 121.113 119.914 0.040 0.000 2.287 42 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 42 V C 2.139 178.320 176.094 0.144 0.000 1.053 42 V CA 2.007 64.358 62.300 0.085 0.000 1.027 42 V CB -0.816 31.058 31.823 0.084 0.000 0.646 42 V HN 0.620 nan 8.190 nan 0.000 0.447 43 Y N 1.546 121.881 120.300 0.059 0.000 2.128 43 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 43 Y C 2.650 178.580 175.900 0.050 0.000 1.154 43 Y CA 1.655 59.785 58.100 0.050 0.000 1.149 43 Y CB -0.473 38.004 38.460 0.027 0.000 0.976 43 Y HN 0.023 nan 8.280 nan 0.000 0.505 44 R N -0.328 119.786 120.500 -0.645 0.000 2.083 44 R HA -0.231 4.109 4.340 -0.001 0.000 0.237 44 R C 2.204 178.340 176.300 -0.273 0.000 1.137 44 R CA 1.894 57.626 56.100 -0.613 0.000 0.951 44 R CB -1.682 28.436 30.300 -0.303 0.000 0.851 44 R HN 0.565 nan 8.270 nan 0.000 0.434 45 Y N 1.599 121.769 120.300 -0.217 0.000 2.165 45 Y HA -0.151 4.398 4.550 -0.000 0.000 0.286 45 Y C 2.234 178.076 175.900 -0.095 0.000 1.155 45 Y CA 1.478 59.492 58.100 -0.143 0.000 1.164 45 Y CB -0.380 38.004 38.460 -0.127 0.000 0.978 45 Y HN -0.063 nan 8.280 nan 0.000 0.513 46 L N -1.065 120.147 121.223 -0.018 0.000 2.201 46 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 46 L C 2.221 179.033 176.870 -0.096 0.000 1.105 46 L CA 1.552 56.369 54.840 -0.037 0.000 0.775 46 L CB -0.790 41.319 42.059 0.083 0.000 0.913 46 L HN 0.229 nan 8.230 nan 0.000 0.440 47 T N -0.171 114.293 114.554 -0.151 0.000 2.737 47 T HA -0.151 4.199 4.350 -0.001 0.000 0.265 47 T C 1.939 176.580 174.700 -0.098 0.000 1.038 47 T CA 1.688 63.713 62.100 -0.124 0.000 1.144 47 T CB -0.257 68.466 68.868 -0.241 0.000 0.866 47 T HN 0.360 nan 8.240 nan 0.000 0.434 48 V N 0.528 120.334 119.914 -0.180 0.000 2.548 48 V HA -0.029 4.091 4.120 -0.001 0.000 0.249 48 V C 2.418 178.446 176.094 -0.111 0.000 1.055 48 V CA 0.991 63.194 62.300 -0.161 0.000 1.065 48 V CB -0.602 31.088 31.823 -0.221 0.000 0.681 48 V HN 0.200 nan 8.190 nan 0.000 0.462 49 R N 1.682 122.054 120.500 -0.213 0.000 2.073 49 R HA 0.085 4.425 4.340 -0.001 0.000 0.234 49 R C 2.557 178.834 176.300 -0.038 0.000 1.134 49 R CA 1.783 57.791 56.100 -0.152 0.000 0.952 49 R CB -1.532 28.634 30.300 -0.224 0.000 0.850 49 R HN 0.620 nan 8.270 nan 0.000 0.433 50 A N 0.387 123.197 122.820 -0.016 0.000 1.972 50 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 50 A C 2.079 179.689 177.584 0.044 0.000 1.169 50 A CA 1.112 53.159 52.037 0.017 0.000 0.635 50 A CB -0.740 18.276 19.000 0.027 0.000 0.810 50 A HN 0.436 nan 8.150 nan 0.000 0.446 51 Y N 0.152 120.418 120.300 -0.058 0.000 2.274 51 Y HA -0.052 4.498 4.550 0.000 0.000 0.290 51 Y C 1.486 177.360 175.900 -0.043 0.000 1.145 51 Y CA 1.577 59.649 58.100 -0.047 0.000 1.203 51 Y CB -0.113 38.313 38.460 -0.057 0.000 0.984 51 Y HN 0.206 nan 8.280 nan 0.000 0.533 52 L N 0.823 122.102 121.223 0.094 0.000 2.612 52 L HA 0.013 4.352 4.340 -0.001 0.000 0.230 52 L C 0.566 177.414 176.870 -0.037 0.000 1.140 52 L CA 0.298 55.149 54.840 0.019 0.000 0.896 52 L CB -0.133 41.959 42.059 0.054 0.000 1.065 52 L HN 0.043 nan 8.230 nan 0.000 0.447 53 K N -0.455 119.915 120.400 -0.050 0.000 3.160 53 K HA -0.144 4.176 4.320 -0.001 0.000 0.280 53 K C -0.276 176.312 176.600 -0.020 0.000 1.154 53 K CA 0.685 56.946 56.287 -0.044 0.000 0.822 53 K CB -1.383 31.080 32.500 -0.062 0.000 1.239 53 K HN 0.264 nan 8.250 nan 0.000 0.489 54 K N 1.369 121.762 120.400 -0.011 0.000 2.258 54 K HA 0.100 4.420 4.320 -0.001 0.000 0.264 54 K C 0.608 177.212 176.600 0.007 0.000 1.007 54 K CA -0.458 55.828 56.287 -0.001 0.000 0.941 54 K CB 0.448 32.947 32.500 -0.001 0.000 0.966 54 K HN 0.068 nan 8.250 nan 0.000 0.480 55 N N 3.088 121.797 118.700 0.015 0.000 2.399 55 N HA 0.011 4.750 4.740 -0.001 0.000 0.259 55 N C 0.930 176.461 175.510 0.035 0.000 1.160 55 N CA -0.053 53.011 53.050 0.022 0.000 0.946 55 N CB 0.306 38.806 38.487 0.021 0.000 1.156 55 N HN 0.529 nan 8.380 nan 0.000 0.489 56 I N 0.528 121.121 120.570 0.038 0.000 2.876 56 I HA -0.037 4.132 4.170 -0.001 0.000 0.264 56 I C 1.551 177.708 176.117 0.068 0.000 1.204 56 I CA 0.092 61.425 61.300 0.056 0.000 1.485 56 I CB -0.033 37.998 38.000 0.053 0.000 1.103 56 I HN 0.137 nan 8.210 nan 0.000 0.446 57 E N 1.413 121.646 120.200 0.054 0.000 2.070 57 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 57 E C 2.520 179.154 176.600 0.056 0.000 1.004 57 E CA 1.795 58.227 56.400 0.053 0.000 0.805 57 E CB -1.149 28.575 29.700 0.040 0.000 0.744 57 E HN 0.569 nan 8.360 nan 0.000 0.451 58 L N 0.822 122.075 121.223 0.050 0.000 2.046 58 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 58 L C 2.594 179.506 176.870 0.070 0.000 1.077 58 L CA 1.935 56.805 54.840 0.050 0.000 0.747 58 L CB -1.209 40.874 42.059 0.040 0.000 0.896 58 L HN 0.490 nan 8.230 nan 0.000 0.432 59 E N -0.578 119.675 120.200 0.088 0.000 2.107 59 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 59 E C 2.242 178.938 176.600 0.160 0.000 0.982 59 E CA 1.089 57.570 56.400 0.135 0.000 0.809 59 E CB -0.231 29.562 29.700 0.154 0.000 0.756 59 E HN 0.421 nan 8.360 nan 0.000 0.459 60 L N 2.055 123.359 121.223 0.135 0.000 2.046 60 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 60 L C 1.877 178.814 176.870 0.111 0.000 1.077 60 L CA 2.020 56.940 54.840 0.134 0.000 0.747 60 L CB -0.539 41.585 42.059 0.110 0.000 0.896 60 L HN -0.032 nan 8.230 nan 0.000 0.432 61 D N -1.219 119.232 120.400 0.084 0.000 2.133 61 D HA -0.202 4.438 4.640 -0.001 0.000 0.195 61 D C 2.133 178.468 176.300 0.059 0.000 0.997 61 D CA 1.626 55.664 54.000 0.063 0.000 0.840 61 D CB 0.023 40.851 40.800 0.048 0.000 0.947 61 D HN 0.231 nan 8.370 nan 0.000 0.452 62 V N 0.367 120.321 119.914 0.066 0.000 2.295 62 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 62 V C 2.573 178.699 176.094 0.053 0.000 1.049 62 V CA 1.359 63.686 62.300 0.045 0.000 1.024 62 V CB -0.529 31.323 31.823 0.048 0.000 0.648 62 V HN 0.332 nan 8.190 nan 0.000 0.447 63 L N -0.645 120.661 121.223 0.139 0.000 2.083 63 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 63 L C 2.612 179.591 176.870 0.181 0.000 1.083 63 L CA 1.559 56.543 54.840 0.241 0.000 0.752 63 L CB -0.713 41.516 42.059 0.282 0.000 0.899 63 L HN 0.277 nan 8.230 nan 0.000 0.433 64 K N 0.028 120.501 120.400 0.121 0.000 2.103 64 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 64 K C 1.595 178.228 176.600 0.055 0.000 1.048 64 K CA 1.523 57.866 56.287 0.093 0.000 0.930 64 K CB -0.139 32.404 32.500 0.072 0.000 0.716 64 K HN 0.341 nan 8.250 nan 0.000 0.444 65 D N 0.519 120.930 120.400 0.018 0.000 2.194 65 D HA -0.077 4.563 4.640 -0.001 0.000 0.204 65 D C 1.845 178.105 176.300 -0.066 0.000 0.964 65 D CA 0.912 54.902 54.000 -0.016 0.000 0.846 65 D CB 0.080 40.865 40.800 -0.024 0.000 0.962 65 D HN 0.395 nan 8.370 nan 0.000 0.490 66 I N -3.355 117.121 120.570 -0.157 0.000 3.462 66 I HA 0.113 4.282 4.170 -0.001 0.000 0.290 66 I C -0.240 175.641 176.117 -0.393 0.000 1.236 66 I CA 0.050 61.146 61.300 -0.341 0.000 1.418 66 I CB 0.180 37.858 38.000 -0.537 0.000 1.102 66 I HN -0.297 nan 8.210 nan 0.000 0.441 67 Y N 1.611 121.944 120.300 0.054 0.000 2.468 67 Y HA 0.436 4.986 4.550 -0.001 0.000 0.342 67 Y C -0.109 175.822 175.900 0.052 0.000 1.021 67 Y CA -1.570 56.567 58.100 0.061 0.000 1.079 67 Y CB 0.729 39.224 38.460 0.058 0.000 1.226 67 Y HN -0.059 nan 8.280 nan 0.000 0.460 68 N N 2.329 121.166 118.700 0.228 0.000 2.402 68 N HA 0.235 4.975 4.740 -0.001 0.000 0.252 68 N C -1.212 174.377 175.510 0.132 0.000 1.118 68 N CA 0.112 53.248 53.050 0.143 0.000 0.945 68 N CB 0.068 38.619 38.487 0.108 0.000 1.147 68 N HN 0.559 nan 8.380 nan 0.000 0.495 69 I N 3.403 124.043 120.570 0.116 0.000 2.371 69 I HA 0.157 4.327 4.170 -0.001 0.000 0.290 69 I C -0.313 175.846 176.117 0.071 0.000 1.028 69 I CA -0.904 60.449 61.300 0.088 0.000 1.345 69 I CB 1.161 39.216 38.000 0.092 0.000 1.407 69 I HN 0.189 nan 8.210 nan 0.000 0.501 70 V N 8.709 128.657 119.914 0.057 0.000 2.311 70 V HA 0.259 4.379 4.120 -0.001 0.000 0.275 70 V C -2.091 174.021 176.094 0.030 0.000 1.022 70 V CA -1.833 60.503 62.300 0.060 0.000 0.830 70 V CB 0.787 32.659 31.823 0.081 0.000 1.012 70 V HN 0.580 nan 8.190 nan 0.000 0.452 71 P HA 0.004 nan 4.420 nan 0.000 0.268 71 P C -0.070 177.201 177.300 -0.048 0.000 1.208 71 P CA -0.144 62.953 63.100 -0.005 0.000 0.777 71 P CB 0.554 32.254 31.700 -0.001 0.000 0.875 72 L N 3.998 125.187 121.223 -0.057 0.000 2.407 72 L HA 0.223 4.562 4.340 -0.001 0.000 0.282 72 L C 0.424 177.232 176.870 -0.104 0.000 1.110 72 L CA -0.126 54.659 54.840 -0.091 0.000 0.863 72 L CB -1.697 40.320 42.059 -0.071 0.000 1.207 72 L HN 0.646 nan 8.230 nan 0.000 0.454 73 N N 2.661 121.267 118.700 -0.157 0.000 2.813 73 N HA 0.506 5.246 4.740 -0.001 0.000 0.320 73 N C 1.054 176.479 175.510 -0.142 0.000 1.315 73 N CA 0.015 52.984 53.050 -0.135 0.000 0.871 73 N CB 0.481 38.886 38.487 -0.138 0.000 1.241 73 N HN 0.291 nan 8.380 nan 0.000 0.602 74 E N -0.143 119.996 120.200 -0.101 0.000 2.077 74 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 74 E C 1.490 178.035 176.600 -0.092 0.000 0.989 74 E CA 1.902 58.256 56.400 -0.077 0.000 0.800 74 E CB -1.202 28.473 29.700 -0.042 0.000 0.746 74 E HN 0.805 nan 8.360 nan 0.000 0.452 75 E N -0.237 119.891 120.200 -0.119 0.000 2.077 75 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 75 E C 2.265 178.759 176.600 -0.176 0.000 0.989 75 E CA 1.190 57.528 56.400 -0.104 0.000 0.800 75 E CB -0.251 29.430 29.700 -0.032 0.000 0.746 75 E HN 0.605 nan 8.360 nan 0.000 0.452 76 I N 1.180 121.544 120.570 -0.344 0.000 2.315 76 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 76 I C 2.500 178.527 176.117 -0.152 0.000 1.117 76 I CA 0.878 62.009 61.300 -0.283 0.000 1.404 76 I CB -0.235 37.555 38.000 -0.349 0.000 1.071 76 I HN 0.079 nan 8.210 nan 0.000 0.419 77 A N 0.928 123.669 122.820 -0.132 0.000 1.898 77 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 77 A C 2.312 179.853 177.584 -0.072 0.000 1.181 77 A CA 1.364 53.346 52.037 -0.091 0.000 0.620 77 A CB -0.730 18.223 19.000 -0.078 0.000 0.819 77 A HN 0.346 nan 8.150 nan 0.000 0.442 78 I N -0.262 120.271 120.570 -0.061 0.000 2.142 78 I HA -0.312 3.858 4.170 -0.001 0.000 0.240 78 I C 2.461 178.552 176.117 -0.043 0.000 1.078 78 I CA 1.853 63.129 61.300 -0.040 0.000 1.343 78 I CB -0.298 37.690 38.000 -0.021 0.000 1.046 78 I HN 0.303 nan 8.210 nan 0.000 0.405 79 K N 0.851 121.226 120.400 -0.043 0.000 2.103 79 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 79 K C 2.197 178.734 176.600 -0.106 0.000 1.048 79 K CA 1.595 57.852 56.287 -0.049 0.000 0.930 79 K CB -0.338 32.153 32.500 -0.015 0.000 0.716 79 K HN 0.346 nan 8.250 nan 0.000 0.444 80 A N 1.628 124.388 122.820 -0.101 0.000 1.898 80 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 80 A C 2.420 179.934 177.584 -0.116 0.000 1.181 80 A CA 1.607 53.575 52.037 -0.115 0.000 0.620 80 A CB -0.667 18.281 19.000 -0.087 0.000 0.819 80 A HN 0.316 nan 8.150 nan 0.000 0.442 81 A N -0.326 122.442 122.820 -0.087 0.000 1.865 81 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 81 A C 2.138 179.675 177.584 -0.079 0.000 1.191 81 A CA 1.795 53.790 52.037 -0.069 0.000 0.623 81 A CB -0.725 18.246 19.000 -0.048 0.000 0.826 81 A HN 0.653 nan 8.150 nan 0.000 0.444 82 Q N -0.526 119.226 119.800 -0.080 0.000 2.061 82 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 82 Q C 2.115 178.011 176.000 -0.173 0.000 0.984 82 Q CA 1.666 57.428 55.803 -0.068 0.000 0.846 82 Q CB -0.411 28.317 28.738 -0.016 0.000 0.902 82 Q HN 0.739 nan 8.270 nan 0.000 0.421 83 I N 0.711 121.054 120.570 -0.379 0.000 2.127 83 I HA -0.316 3.854 4.170 -0.001 0.000 0.241 83 I C 2.530 178.438 176.117 -0.349 0.000 1.075 83 I CA 1.486 62.347 61.300 -0.731 0.000 1.334 83 I CB -0.276 37.308 38.000 -0.694 0.000 1.040 83 I HN 0.292 nan 8.210 nan 0.000 0.405 84 E N 0.909 120.989 120.200 -0.201 0.000 2.051 84 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 84 E C 2.250 178.813 176.600 -0.060 0.000 0.991 84 E CA 1.367 57.702 56.400 -0.108 0.000 0.799 84 E CB -0.070 29.581 29.700 -0.081 0.000 0.748 84 E HN 0.477 nan 8.360 nan 0.000 0.449 85 A N 1.431 124.221 122.820 -0.049 0.000 1.877 85 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 85 A C 2.104 179.699 177.584 0.018 0.000 1.186 85 A CA 1.911 53.940 52.037 -0.012 0.000 0.620 85 A CB -0.814 18.183 19.000 -0.005 0.000 0.822 85 A HN 0.498 nan 8.150 nan 0.000 0.443 86 D N -0.337 120.090 120.400 0.044 0.000 2.104 86 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 86 D C 0.891 177.262 176.300 0.118 0.000 0.994 86 D CA 0.723 54.800 54.000 0.128 0.000 0.830 86 D CB -0.298 40.690 40.800 0.314 0.000 0.959 86 D HN 0.184 nan 8.370 nan 0.000 0.452 90 K N 1.056 121.477 120.400 0.035 0.000 2.469 90 K HA 0.416 4.736 4.320 -0.001 0.000 0.201 90 K C 0.720 177.333 176.600 0.023 0.000 1.028 90 K CA 0.429 56.735 56.287 0.032 0.000 1.170 90 K CB 0.851 33.378 32.500 0.046 0.000 0.874 90 K HN 0.891 nan 8.250 nan 0.000 0.507 95 D N 0.662 121.027 120.400 -0.059 0.000 2.443 95 D HA 0.186 4.826 4.640 -0.001 0.000 0.239 95 D C 1.476 177.755 176.300 -0.034 0.000 1.136 95 D CA 0.102 54.075 54.000 -0.046 0.000 0.879 95 D CB 0.540 41.305 40.800 -0.058 0.000 1.195 95 D HN 0.386 nan 8.370 nan 0.000 0.443 96 I N 0.091 120.649 120.570 -0.020 0.000 2.179 96 I HA -0.182 3.987 4.170 -0.001 0.000 0.242 96 I C 2.705 178.825 176.117 0.005 0.000 1.088 96 I CA 1.785 63.078 61.300 -0.012 0.000 1.357 96 I CB -0.134 37.861 38.000 -0.007 0.000 1.051 96 I HN 0.804 nan 8.210 nan 0.000 0.409 97 E N 1.172 121.384 120.200 0.021 0.000 2.097 97 E HA -0.298 4.052 4.350 -0.001 0.000 0.196 97 E C 1.617 178.248 176.600 0.051 0.000 1.000 97 E CA 1.957 58.385 56.400 0.046 0.000 0.804 97 E CB 0.046 29.778 29.700 0.053 0.000 0.740 97 E HN 0.418 nan 8.360 nan 0.000 0.454 98 D N -0.142 120.272 120.400 0.023 0.000 2.117 98 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 98 D C 2.082 178.448 176.300 0.109 0.000 0.982 98 D CA 1.016 55.051 54.000 0.057 0.000 0.828 98 D CB -0.247 40.476 40.800 -0.128 0.000 0.967 98 D HN 0.107 nan 8.370 nan 0.000 0.464 99 V N 1.049 120.978 119.914 0.026 0.000 2.255 99 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 99 V C 2.617 178.710 176.094 -0.003 0.000 1.051 99 V CA 1.269 63.566 62.300 -0.006 0.000 1.018 99 V CB -0.501 31.294 31.823 -0.047 0.000 0.641 99 V HN 0.202 nan 8.190 nan 0.000 0.445 100 L N -0.463 120.761 121.223 0.002 0.000 2.093 100 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 100 L C 2.594 179.469 176.870 0.009 0.000 1.085 100 L CA 1.802 56.637 54.840 -0.007 0.000 0.755 100 L CB -0.995 41.061 42.059 -0.005 0.000 0.904 100 L HN 0.372 nan 8.230 nan 0.000 0.435 101 T N -0.047 114.535 114.554 0.046 0.000 2.737 101 T HA -0.142 4.208 4.350 -0.001 0.000 0.265 101 T C 2.063 176.767 174.700 0.007 0.000 1.038 101 T CA 1.314 63.438 62.100 0.041 0.000 1.144 101 T CB -0.229 68.698 68.868 0.100 0.000 0.866 101 T HN 0.433 nan 8.240 nan 0.000 0.434 102 A N 1.607 124.457 122.820 0.050 0.000 1.877 102 A HA 0.159 4.479 4.320 -0.001 0.000 0.216 102 A C 2.677 180.259 177.584 -0.005 0.000 1.186 102 A CA 1.860 53.904 52.037 0.012 0.000 0.620 102 A CB -1.215 17.841 19.000 0.093 0.000 0.822 102 A HN 0.500 nan 8.150 nan 0.000 0.443 103 A N -0.880 121.932 122.820 -0.012 0.000 1.908 103 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 103 A C 2.294 179.885 177.584 0.012 0.000 1.181 103 A CA 2.415 54.440 52.037 -0.020 0.000 0.627 103 A CB -1.285 17.681 19.000 -0.057 0.000 0.818 103 A HN 0.460 nan 8.150 nan 0.000 0.445 104 T N 0.127 114.682 114.554 0.002 0.000 2.821 104 T HA 0.067 4.417 4.350 -0.001 0.000 0.267 104 T C 2.210 176.956 174.700 0.076 0.000 1.046 104 T CA 1.364 63.486 62.100 0.037 0.000 1.139 104 T CB -0.393 68.478 68.868 0.005 0.000 0.871 104 T HN 0.591 nan 8.240 nan 0.000 0.454 105 A N 1.175 123.998 122.820 0.004 0.000 1.898 105 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 105 A C 2.268 179.849 177.584 -0.005 0.000 1.181 105 A CA 1.034 53.050 52.037 -0.035 0.000 0.620 105 A CB -0.782 18.148 19.000 -0.117 0.000 0.819 105 A HN 0.489 nan 8.150 nan 0.000 0.442 106 I N -1.934 118.652 120.570 0.026 0.000 2.127 106 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 106 I C 2.463 178.625 176.117 0.076 0.000 1.075 106 I CA 2.097 63.426 61.300 0.049 0.000 1.334 106 I CB -0.499 37.544 38.000 0.073 0.000 1.040 106 I HN 0.546 nan 8.210 nan 0.000 0.405 107 Y N 1.916 122.205 120.300 -0.018 0.000 2.081 107 Y HA -0.344 4.206 4.550 -0.001 0.000 0.280 107 Y C 2.799 178.690 175.900 -0.015 0.000 1.163 107 Y CA 2.276 60.368 58.100 -0.013 0.000 1.135 107 Y CB -0.663 37.788 38.460 -0.015 0.000 0.970 107 Y HN 0.301 nan 8.280 nan 0.000 0.498 108 T N -1.921 112.640 114.554 0.011 0.000 3.148 108 T HA 0.027 4.377 4.350 -0.001 0.000 0.253 108 T C 0.524 175.175 174.700 -0.081 0.000 1.134 108 T CA 0.346 62.397 62.100 -0.080 0.000 1.051 108 T CB -0.583 68.299 68.868 0.024 0.000 0.959 108 T HN 0.384 nan 8.240 nan 0.000 0.525 109 K N 1.283 121.643 120.400 -0.067 0.000 3.311 109 K HA -0.132 4.188 4.320 -0.001 0.000 0.270 109 K C -0.737 175.826 176.600 -0.061 0.000 0.927 109 K CA 0.288 56.541 56.287 -0.056 0.000 0.706 109 K CB -1.981 30.483 32.500 -0.060 0.000 1.418 109 K HN 0.475 nan 8.250 nan 0.000 0.459 110 S N 0.946 116.600 115.700 -0.076 0.000 2.451 110 S HA 0.369 4.838 4.470 -0.001 0.000 0.301 110 S C -0.211 174.291 174.600 -0.164 0.000 1.116 110 S CA -0.963 57.167 58.200 -0.117 0.000 1.093 110 S CB 1.506 64.628 63.200 -0.129 0.000 1.017 110 S HN 0.349 nan 8.310 nan 0.000 0.482 111 L N 4.440 125.546 121.223 -0.195 0.000 2.477 111 L HA 0.312 4.652 4.340 -0.001 0.000 0.272 111 L C -0.575 176.073 176.870 -0.369 0.000 1.157 111 L CA -0.160 54.535 54.840 -0.242 0.000 0.889 111 L CB 0.048 41.968 42.059 -0.231 0.000 1.158 111 L HN 0.574 nan 8.230 nan 0.000 0.473 112 L N 7.225 128.237 121.223 -0.352 0.000 2.278 112 L HA 0.447 4.787 4.340 -0.001 0.000 0.287 112 L C -0.499 176.094 176.870 -0.462 0.000 1.072 112 L CA 0.269 54.846 54.840 -0.438 0.000 0.819 112 L CB 0.341 42.120 42.059 -0.468 0.000 1.176 112 L HN 0.552 nan 8.230 nan 0.000 0.435 113 I N 4.931 125.146 120.570 -0.591 0.000 2.321 113 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 113 I C 0.307 176.309 176.117 -0.192 0.000 0.998 113 I CA 0.060 61.068 61.300 -0.487 0.000 1.227 113 I CB 1.511 38.968 38.000 -0.904 0.000 1.368 113 I HN 0.659 nan 8.210 nan 0.000 0.466 114 T N 2.553 117.061 114.554 -0.076 0.000 2.916 114 T HA 0.230 4.580 4.350 -0.001 0.000 0.305 114 T C 0.020 174.770 174.700 0.083 0.000 1.119 114 T CA -0.517 61.608 62.100 0.042 0.000 1.008 114 T CB 1.589 70.520 68.868 0.106 0.000 1.129 114 T HN 0.568 nan 8.240 nan 0.000 0.480 115 D N 1.691 122.150 120.400 0.098 0.000 2.349 115 D HA 0.168 4.808 4.640 -0.001 0.000 0.224 115 D C -0.195 176.153 176.300 0.080 0.000 1.029 115 D CA 0.311 54.360 54.000 0.082 0.000 0.879 115 D CB 0.316 41.156 40.800 0.066 0.000 0.906 115 D HN 0.498 nan 8.370 nan 0.000 0.528 116 D N -1.103 119.366 120.400 0.115 0.000 2.621 116 D HA 0.183 4.822 4.640 -0.001 0.000 0.274 116 D C 0.511 176.906 176.300 0.157 0.000 1.215 116 D CA -0.147 53.909 54.000 0.093 0.000 0.810 116 D CB 0.394 41.213 40.800 0.032 0.000 1.248 116 D HN -0.293 nan 8.370 nan 0.000 0.517 117 S N 0.483 116.274 115.700 0.150 0.000 2.419 117 S HA -0.123 4.346 4.470 -0.001 0.000 0.233 117 S C 2.269 176.965 174.600 0.161 0.000 1.016 117 S CA 1.624 59.938 58.200 0.190 0.000 0.974 117 S CB 0.112 63.372 63.200 0.100 0.000 0.786 117 S HN 0.613 nan 8.310 nan 0.000 0.492 118 K N 2.117 122.562 120.400 0.076 0.000 2.097 118 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 118 K C 1.770 178.371 176.600 0.002 0.000 1.050 118 K CA 1.508 57.817 56.287 0.037 0.000 0.938 118 K CB -0.914 31.595 32.500 0.015 0.000 0.718 118 K HN 0.737 nan 8.250 nan 0.000 0.442 119 R N -1.320 119.133 120.500 -0.078 0.000 2.280 119 R HA -0.001 4.338 4.340 -0.001 0.000 0.207 119 R C 1.175 177.337 176.300 -0.229 0.000 1.043 119 R CA 1.215 57.204 56.100 -0.185 0.000 1.006 119 R CB -0.398 29.728 30.300 -0.289 0.000 0.885 119 R HN 0.511 nan 8.270 nan 0.000 0.467 120 Y N 0.458 120.761 120.300 0.005 0.000 2.462 120 Y HA 0.149 4.698 4.550 -0.001 0.000 0.261 120 Y C 1.879 177.795 175.900 0.027 0.000 1.146 120 Y CA -0.051 58.055 58.100 0.010 0.000 1.283 120 Y CB 0.216 38.674 38.460 -0.002 0.000 1.090 120 Y HN 0.074 nan 8.280 nan 0.000 0.526 121 E N 1.186 121.471 120.200 0.140 0.000 2.085 121 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 121 E C -1.311 175.348 176.600 0.098 0.000 0.994 121 E CA 0.588 57.047 56.400 0.099 0.000 0.801 121 E CB -1.189 28.548 29.700 0.061 0.000 0.743 121 E HN 0.290 nan 8.360 nan 0.000 0.453 125 R N 0.412 120.886 120.500 -0.042 0.000 2.193 125 R HA 0.117 4.456 4.340 -0.001 0.000 0.229 125 R C 0.686 176.774 176.300 -0.354 0.000 1.110 125 R CA 1.843 57.801 56.100 -0.236 0.000 0.988 125 R CB -0.495 29.584 30.300 -0.368 0.000 0.871 125 R HN 0.418 nan 8.270 nan 0.000 0.458 126 F N 0.676 120.633 119.950 0.012 0.000 2.692 126 F HA 0.384 4.911 4.527 -0.000 0.000 0.303 126 F C 1.472 177.277 175.800 0.008 0.000 1.114 126 F CA 0.419 58.426 58.000 0.012 0.000 1.361 126 F CB 0.874 39.884 39.000 0.017 0.000 1.063 126 F HN 0.334 nan 8.300 nan 0.000 0.550 127 G N 0.495 109.361 108.800 0.110 0.000 2.176 127 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.232 127 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.232 127 G C -0.004 174.927 174.900 0.051 0.000 0.986 127 G CA -0.297 44.842 45.100 0.066 0.000 0.643 127 G HN 0.244 nan 8.290 nan 0.000 0.522 128 L N 2.146 123.411 121.223 0.071 0.000 2.410 128 L HA 0.568 4.907 4.340 -0.001 0.000 0.273 128 L C -0.567 176.295 176.870 -0.014 0.000 1.152 128 L CA -0.305 54.547 54.840 0.019 0.000 0.855 128 L CB 0.653 42.730 42.059 0.031 0.000 1.129 128 L HN 0.097 nan 8.230 nan 0.000 0.463 129 D N 3.237 123.604 120.400 -0.055 0.000 2.233 129 D HA 0.422 5.062 4.640 -0.001 0.000 0.240 129 D C 0.011 176.236 176.300 -0.124 0.000 1.074 129 D CA 0.039 53.996 54.000 -0.070 0.000 0.838 129 D CB 1.525 42.285 40.800 -0.067 0.000 1.124 129 D HN 0.727 nan 8.370 nan 0.000 0.475 133 L N 1.056 122.351 121.223 0.120 0.000 2.083 133 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 133 L C 1.314 178.315 176.870 0.217 0.000 1.083 133 L CA 2.220 57.184 54.840 0.206 0.000 0.752 133 L CB -0.500 41.664 42.059 0.175 0.000 0.899 133 L HN 0.408 nan 8.230 nan 0.000 0.433 134 D N -0.070 120.411 120.400 0.135 0.000 2.104 134 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 134 D C 2.139 178.497 176.300 0.097 0.000 0.994 134 D CA 1.537 55.597 54.000 0.101 0.000 0.830 134 D CB -0.077 40.765 40.800 0.069 0.000 0.959 134 D HN 0.435 nan 8.370 nan 0.000 0.452 135 K N -0.466 119.998 120.400 0.106 0.000 2.103 135 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 135 K C 2.077 178.752 176.600 0.125 0.000 1.052 135 K CA 0.342 56.685 56.287 0.093 0.000 0.945 135 K CB -0.216 32.333 32.500 0.081 0.000 0.722 135 K HN 0.119 nan 8.250 nan 0.000 0.443 136 F N 2.108 122.071 119.950 0.022 0.000 2.102 136 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 136 F C 1.950 177.783 175.800 0.054 0.000 1.105 136 F CA 1.131 59.142 58.000 0.019 0.000 1.239 136 F CB -0.400 38.606 39.000 0.009 0.000 0.991 136 F HN -0.307 nan 8.300 nan 0.000 0.474 137 V N 0.870 120.785 119.914 0.002 0.000 2.332 137 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 137 V C 2.774 178.804 176.094 -0.107 0.000 1.055 137 V CA 2.697 64.940 62.300 -0.094 0.000 1.038 137 V CB -1.779 30.068 31.823 0.039 0.000 0.651 137 V HN 0.498 nan 8.190 nan 0.000 0.450 138 K N 0.269 120.644 120.400 -0.042 0.000 2.009 138 K HA -0.214 4.106 4.320 -0.001 0.000 0.210 138 K C 2.174 178.743 176.600 -0.052 0.000 1.049 138 K CA 2.142 58.412 56.287 -0.029 0.000 0.929 138 K CB -1.412 31.090 32.500 0.003 0.000 0.714 138 K HN 0.688 nan 8.250 nan 0.000 0.440 139 E N 0.347 120.509 120.200 -0.064 0.000 2.418 139 E HA 0.154 4.503 4.350 -0.001 0.000 0.197 139 E C 2.080 178.625 176.600 -0.092 0.000 1.026 139 E CA 1.100 57.471 56.400 -0.049 0.000 0.862 139 E CB -0.590 29.112 29.700 0.003 0.000 0.799 139 E HN 0.376 nan 8.360 nan 0.000 0.518 140 V N 1.496 121.286 119.914 -0.206 0.000 2.500 140 V HA -0.026 4.094 4.120 -0.001 0.000 0.243 140 V C 1.623 177.665 176.094 -0.086 0.000 1.039 140 V CA 1.274 63.464 62.300 -0.184 0.000 1.053 140 V CB 0.037 31.643 31.823 -0.361 0.000 0.695 140 V HN 0.817 nan 8.190 nan 0.000 0.463 141 E N 0.000 120.153 120.200 -0.078 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 141 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 141 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440