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 2qoy_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.001 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 0.001 0.000 0.687 3 R N -0.382 120.118 120.500 0.001 0.000 3.001 3 R HA 0.237 4.577 4.340 0.000 0.000 0.160 3 R C -0.576 175.725 176.300 0.002 0.000 0.830 3 R CA -0.219 55.882 56.100 0.001 0.000 1.363 3 R CB 0.502 30.803 30.300 0.001 0.000 1.669 3 R HN -0.119 nan 8.270 nan 0.000 0.553 4 R N 2.377 122.878 120.500 0.002 0.000 2.483 4 R HA 0.009 4.349 4.340 0.000 0.000 0.329 4 R C -0.108 176.193 176.300 0.002 0.000 0.961 4 R CA 0.377 56.478 56.100 0.002 0.000 1.041 4 R CB 0.356 30.657 30.300 0.002 0.000 0.930 4 R HN 0.092 nan 8.270 nan 0.000 0.413 5 V N 5.505 125.421 119.914 0.002 0.000 1.959 5 V HA 0.140 4.260 4.120 0.000 0.000 0.242 5 V C 0.714 176.810 176.094 0.003 0.000 1.613 5 V CA -0.852 61.449 62.300 0.003 0.000 1.566 5 V CB -1.917 29.908 31.823 0.002 0.000 1.547 5 V HN 0.608 nan 8.190 nan 0.000 0.503 6 I N 1.442 122.014 120.570 0.003 0.000 3.205 6 I HA 0.599 4.769 4.170 0.000 0.000 0.287 6 I C 1.002 177.121 176.117 0.004 0.000 1.266 6 I CA 0.926 62.229 61.300 0.004 0.000 1.378 6 I CB -0.576 37.426 38.000 0.004 0.000 1.347 6 I HN 0.415 nan 8.210 nan 0.000 0.603 7 G N 1.441 110.243 108.800 0.004 0.000 3.217 7 G HA2 0.490 4.450 3.960 0.000 0.000 0.213 7 G HA3 0.490 4.450 3.960 0.000 0.000 0.213 7 G C -1.393 173.510 174.900 0.005 0.000 1.294 7 G CA -0.731 44.372 45.100 0.005 0.000 0.987 7 G HN 0.890 nan 8.290 nan 0.000 0.584 8 Q N -0.032 119.772 119.800 0.006 0.000 2.303 8 Q HA 0.319 4.659 4.340 0.000 0.000 0.257 8 Q C 0.011 176.016 176.000 0.009 0.000 0.941 8 Q CA -0.601 55.206 55.803 0.007 0.000 0.931 8 Q CB 0.904 29.647 28.738 0.008 0.000 1.215 8 Q HN 0.471 nan 8.270 nan 0.000 0.437 9 R N 4.693 125.199 120.500 0.010 0.000 3.710 9 R HA 0.083 4.423 4.340 0.000 0.000 0.201 9 R C -0.614 175.694 176.300 0.013 0.000 1.641 9 R CA -0.091 56.015 56.100 0.011 0.000 1.390 9 R CB -0.065 30.241 30.300 0.010 0.000 1.341 9 R HN 0.517 nan 8.270 nan 0.000 0.728 10 K N 3.265 123.673 120.400 0.013 0.000 2.321 10 K HA -0.108 4.212 4.320 0.000 0.000 0.266 10 K C 0.129 176.740 176.600 0.018 0.000 1.215 10 K CA 0.260 56.557 56.287 0.016 0.000 1.225 10 K CB -0.135 32.374 32.500 0.014 0.000 0.827 10 K HN 0.382 nan 8.250 nan 0.000 0.478 11 I N 0.858 121.442 120.570 0.022 0.000 2.612 11 I HA 0.131 4.301 4.170 0.000 0.000 0.295 11 I C 0.247 176.381 176.117 0.028 0.000 1.011 11 I CA -0.768 60.547 61.300 0.025 0.000 1.326 11 I CB 0.256 38.273 38.000 0.029 0.000 1.427 11 I HN 0.279 nan 8.210 nan 0.000 0.537 12 L N 6.505 127.745 121.223 0.028 0.000 2.499 12 L HA 0.254 4.594 4.340 0.000 0.000 0.273 12 L C -1.834 175.061 176.870 0.042 0.000 1.195 12 L CA -0.969 53.890 54.840 0.032 0.000 0.882 12 L CB 0.051 42.128 42.059 0.029 0.000 1.133 12 L HN 0.663 nan 8.230 nan 0.000 0.483 13 P HA -0.054 nan 4.420 nan 0.000 0.273 13 P C -0.319 177.026 177.300 0.076 0.000 1.258 13 P CA -0.454 62.680 63.100 0.056 0.000 0.802 13 P CB 0.395 32.128 31.700 0.055 0.000 1.040 14 D N 0.357 120.810 120.400 0.089 0.000 2.548 14 D HA -0.069 4.571 4.640 0.000 0.000 0.231 14 D C -1.184 175.227 176.300 0.185 0.000 1.142 14 D CA -0.825 53.257 54.000 0.138 0.000 0.866 14 D CB 0.625 41.502 40.800 0.130 0.000 1.190 14 D HN 0.164 nan 8.370 nan 0.000 0.469 15 P HA -0.176 nan 4.420 nan 0.000 0.205 15 P C 1.253 178.663 177.300 0.182 0.000 1.203 15 P CA 0.971 64.164 63.100 0.155 0.000 0.926 15 P CB 0.075 31.826 31.700 0.084 0.000 0.767 16 K N -0.515 120.059 120.400 0.290 0.000 2.148 16 K HA -0.088 4.232 4.320 0.000 0.000 0.204 16 K C 2.108 178.754 176.600 0.077 0.000 1.050 16 K CA 1.253 57.645 56.287 0.175 0.000 0.942 16 K CB -0.472 32.176 32.500 0.247 0.000 0.724 16 K HN 0.059 nan 8.250 nan 0.000 0.446 17 F N -0.248 119.785 119.950 0.137 0.000 2.148 17 F HA 0.186 4.713 4.527 0.000 0.000 0.285 17 F C 1.776 177.598 175.800 0.036 0.000 1.092 17 F CA 1.274 59.304 58.000 0.051 0.000 1.218 17 F CB -0.434 38.562 39.000 -0.007 0.000 1.059 17 F HN 0.284 nan 8.300 nan 0.000 0.490 18 G N -0.054 108.904 108.800 0.264 0.000 2.145 18 G HA2 -0.143 3.817 3.960 0.000 0.000 0.145 18 G HA3 -0.143 3.817 3.960 0.000 0.000 0.145 18 G C -0.205 174.759 174.900 0.107 0.000 1.017 18 G CA -0.049 45.136 45.100 0.142 0.000 0.682 18 G HN 0.557 nan 8.290 nan 0.000 0.504 19 S N -0.498 115.262 115.700 0.100 0.000 2.422 19 S HA 0.593 5.063 4.470 0.000 0.000 0.298 19 S C 0.815 175.435 174.600 0.034 0.000 1.118 19 S CA 0.184 58.411 58.200 0.046 0.000 1.083 19 S CB 2.217 65.416 63.200 -0.002 0.000 0.971 19 S HN 0.307 nan 8.310 nan 0.000 0.478 20 E N 1.968 122.190 120.200 0.038 0.000 2.265 20 E HA -0.133 4.217 4.350 0.000 0.000 0.196 20 E C 1.579 178.205 176.600 0.044 0.000 0.996 20 E CA 1.250 57.674 56.400 0.040 0.000 0.832 20 E CB -0.359 29.362 29.700 0.035 0.000 0.756 20 E HN 0.916 nan 8.360 nan 0.000 0.491 21 L N -1.132 120.113 121.223 0.038 0.000 2.027 21 L HA -0.105 4.235 4.340 0.000 0.000 0.206 21 L C 2.440 179.359 176.870 0.081 0.000 1.074 21 L CA 1.177 56.053 54.840 0.059 0.000 0.745 21 L CB -0.610 41.484 42.059 0.059 0.000 0.898 21 L HN 0.056 nan 8.230 nan 0.000 0.433 22 L N -0.133 121.083 121.223 -0.012 0.000 2.418 22 L HA 0.059 4.399 4.340 0.000 0.000 0.218 22 L C 2.742 179.648 176.870 0.059 0.000 1.125 22 L CA 0.571 55.344 54.840 -0.111 0.000 0.835 22 L CB -0.201 41.623 42.059 -0.392 0.000 0.953 22 L HN 0.376 nan 8.230 nan 0.000 0.454 23 A N 0.630 123.489 122.820 0.064 0.000 1.862 23 A HA -0.300 4.020 4.320 0.000 0.000 0.214 23 A C 2.170 179.816 177.584 0.104 0.000 1.228 23 A CA 2.051 54.136 52.037 0.081 0.000 0.665 23 A CB -0.649 18.389 19.000 0.063 0.000 0.845 23 A HN 0.306 nan 8.150 nan 0.000 0.459 24 K N -1.714 118.747 120.400 0.102 0.000 2.173 24 K HA -0.217 4.103 4.320 0.000 0.000 0.207 24 K C 1.737 178.413 176.600 0.127 0.000 1.046 24 K CA 1.707 58.050 56.287 0.094 0.000 0.929 24 K CB -0.422 32.129 32.500 0.086 0.000 0.720 24 K HN 0.506 nan 8.250 nan 0.000 0.453 25 F N 1.379 121.347 119.950 0.030 0.000 2.095 25 F HA -0.261 4.266 4.527 0.000 0.000 0.298 25 F C 2.176 177.989 175.800 0.021 0.000 1.104 25 F CA 1.722 59.749 58.000 0.045 0.000 1.232 25 F CB -0.579 38.455 39.000 0.057 0.000 0.987 25 F HN -0.116 nan 8.300 nan 0.000 0.475 26 V N -0.605 119.346 119.914 0.062 0.000 2.407 26 V HA -0.260 3.860 4.120 0.000 0.000 0.248 26 V C 2.040 178.100 176.094 -0.058 0.000 1.055 26 V CA 2.361 64.649 62.300 -0.019 0.000 1.049 26 V CB -1.123 30.748 31.823 0.081 0.000 0.662 26 V HN 0.330 nan 8.190 nan 0.000 0.455 27 N N 1.045 119.733 118.700 -0.020 0.000 2.080 27 N HA -0.018 4.722 4.740 0.000 0.000 0.189 27 N C 1.765 177.243 175.510 -0.053 0.000 1.036 27 N CA 2.031 55.069 53.050 -0.021 0.000 0.846 27 N CB -0.489 38.001 38.487 0.005 0.000 1.015 27 N HN 0.429 nan 8.380 nan 0.000 0.423 28 I N 0.691 121.219 120.570 -0.070 0.000 2.315 28 I HA -0.211 3.959 4.170 0.000 0.000 0.251 28 I C 2.079 178.117 176.117 -0.132 0.000 1.125 28 I CA 0.960 62.209 61.300 -0.086 0.000 1.392 28 I CB -0.931 37.017 38.000 -0.088 0.000 1.065 28 I HN 0.223 nan 8.210 nan 0.000 0.424 29 L N -0.759 120.338 121.223 -0.210 0.000 2.341 29 L HA 0.030 4.370 4.340 0.000 0.000 0.214 29 L C 1.649 178.457 176.870 -0.103 0.000 1.115 29 L CA 0.343 55.061 54.840 -0.202 0.000 0.820 29 L CB 0.233 42.102 42.059 -0.317 0.000 0.944 29 L HN 0.122 nan 8.230 nan 0.000 0.452 30 M N -0.387 119.167 119.600 -0.076 0.000 1.801 30 M HA 0.274 4.754 4.480 0.000 0.000 0.211 30 M C -0.602 175.679 176.300 -0.032 0.000 1.304 30 M CA 0.311 55.586 55.300 -0.042 0.000 0.912 30 M CB 1.129 33.712 32.600 -0.028 0.000 1.257 30 M HN -0.023 nan 8.290 nan 0.000 0.458 31 V N 0.252 120.154 119.914 -0.021 0.000 3.045 31 V HA 0.114 4.234 4.120 0.000 0.000 0.261 31 V C -1.339 174.749 176.094 -0.010 0.000 1.836 31 V CA -0.166 62.125 62.300 -0.015 0.000 0.950 31 V CB 1.789 33.603 31.823 -0.014 0.000 1.363 31 V HN 0.994 nan 8.190 nan 0.000 0.454 32 D N 2.906 123.301 120.400 -0.007 0.000 3.059 32 D HA -0.197 4.443 4.640 0.000 0.000 0.222 32 D C 1.211 177.507 176.300 -0.006 0.000 1.185 32 D CA 2.727 56.724 54.000 -0.006 0.000 0.904 32 D CB -1.260 39.536 40.800 -0.005 0.000 1.122 32 D HN 2.161 nan 8.370 nan 0.000 0.410 33 G N -0.251 108.545 108.800 -0.007 0.000 2.179 33 G HA2 -0.416 3.544 3.960 0.000 0.000 0.260 33 G HA3 -0.416 3.544 3.960 0.000 0.000 0.260 33 G C 0.538 175.433 174.900 -0.008 0.000 0.977 33 G CA 0.604 45.700 45.100 -0.007 0.000 0.641 33 G HN 0.475 nan 8.290 nan 0.000 0.533 34 K N 0.673 121.068 120.400 -0.009 0.000 3.358 34 K HA 0.209 4.529 4.320 0.000 0.000 0.297 34 K C 1.805 178.397 176.600 -0.013 0.000 1.064 34 K CA 0.414 56.695 56.287 -0.010 0.000 1.144 34 K CB 0.115 32.610 32.500 -0.009 0.000 1.289 34 K HN 0.391 nan 8.250 nan 0.000 0.372 35 K N 1.294 121.686 120.400 -0.013 0.000 2.077 35 K HA -0.276 4.044 4.320 0.000 0.000 0.213 35 K C 2.100 178.687 176.600 -0.021 0.000 1.051 35 K CA 2.305 58.584 56.287 -0.015 0.000 0.929 35 K CB -0.094 32.399 32.500 -0.012 0.000 0.715 35 K HN 0.365 nan 8.250 nan 0.000 0.451 36 S N -0.539 115.147 115.700 -0.024 0.000 2.377 36 S HA -0.245 4.225 4.470 0.000 0.000 0.224 36 S C 2.040 176.621 174.600 -0.032 0.000 1.042 36 S CA 2.103 60.283 58.200 -0.033 0.000 1.086 36 S CB -1.348 61.834 63.200 -0.029 0.000 0.995 36 S HN 0.390 nan 8.310 nan 0.000 0.428 37 T N 3.133 117.675 114.554 -0.021 0.000 2.624 37 T HA -0.107 4.243 4.350 0.000 0.000 0.268 37 T C 2.225 176.920 174.700 -0.008 0.000 1.041 37 T CA 1.913 64.005 62.100 -0.013 0.000 1.159 37 T CB -1.195 67.668 68.868 -0.009 0.000 0.863 37 T HN 0.702 nan 8.240 nan 0.000 0.434 38 A N 1.602 124.416 122.820 -0.010 0.000 1.851 38 A HA -0.181 4.139 4.320 0.000 0.000 0.216 38 A C 2.164 179.754 177.584 0.009 0.000 1.195 38 A CA 1.966 53.999 52.037 -0.007 0.000 0.622 38 A CB -0.871 18.117 19.000 -0.019 0.000 0.831 38 A HN 0.609 nan 8.150 nan 0.000 0.444 39 E N -0.063 120.135 120.200 -0.003 0.000 2.233 39 E HA -0.175 4.175 4.350 0.000 0.000 0.199 39 E C 2.170 178.753 176.600 -0.028 0.000 1.004 39 E CA 1.419 57.816 56.400 -0.004 0.000 0.819 39 E CB -0.151 29.515 29.700 -0.055 0.000 0.738 39 E HN 0.618 nan 8.360 nan 0.000 0.478 40 S N 0.205 115.886 115.700 -0.032 0.000 2.406 40 S HA 0.033 4.503 4.470 0.000 0.000 0.224 40 S C 1.941 176.600 174.600 0.098 0.000 1.030 40 S CA 0.232 58.420 58.200 -0.019 0.000 0.958 40 S CB 0.059 63.241 63.200 -0.030 0.000 0.811 40 S HN 0.196 nan 8.310 nan 0.000 0.489 41 I N 1.832 122.447 120.570 0.075 0.000 2.335 41 I HA -0.124 4.046 4.170 0.000 0.000 0.251 41 I C 1.632 177.825 176.117 0.127 0.000 1.129 41 I CA 0.954 62.303 61.300 0.082 0.000 1.402 41 I CB -0.290 37.734 38.000 0.041 0.000 1.069 41 I HN 0.147 nan 8.210 nan 0.000 0.424 42 V N -0.727 119.292 119.914 0.174 0.000 3.305 42 V HA -0.214 3.906 4.120 0.000 0.000 0.269 42 V C 1.514 177.751 176.094 0.239 0.000 1.157 42 V CA 1.364 63.785 62.300 0.203 0.000 1.157 42 V CB -1.029 30.924 31.823 0.216 0.000 0.772 42 V HN 0.425 nan 8.190 nan 0.000 0.498 43 Y N -0.227 120.105 120.300 0.053 0.000 2.462 43 Y HA 0.009 4.559 4.550 0.000 0.000 0.253 43 Y C 2.602 178.541 175.900 0.065 0.000 1.095 43 Y CA 0.531 58.678 58.100 0.077 0.000 1.283 43 Y CB 0.504 39.022 38.460 0.098 0.000 1.138 43 Y HN 0.350 nan 8.280 nan 0.000 0.522 44 S N -0.357 115.457 115.700 0.189 0.000 2.439 44 S HA 0.043 4.513 4.470 0.000 0.000 0.224 44 S C 1.777 176.428 174.600 0.085 0.000 1.029 44 S CA 0.566 58.837 58.200 0.118 0.000 0.946 44 S CB -0.067 63.189 63.200 0.093 0.000 0.797 44 S HN 0.213 nan 8.310 nan 0.000 0.504 45 A N 0.282 123.152 122.820 0.084 0.000 2.308 45 A HA 0.557 4.877 4.320 0.000 0.000 0.217 45 A C 1.795 179.411 177.584 0.054 0.000 1.216 45 A CA 0.009 52.089 52.037 0.072 0.000 0.864 45 A CB -0.317 18.735 19.000 0.086 0.000 0.902 45 A HN 0.463 nan 8.150 nan 0.000 0.499 46 L N -1.218 120.018 121.223 0.022 0.000 2.253 46 L HA 0.176 4.516 4.340 0.000 0.000 0.205 46 L C 1.928 178.781 176.870 -0.028 0.000 1.078 46 L CA 1.358 56.164 54.840 -0.056 0.000 0.805 46 L CB -0.040 41.891 42.059 -0.213 0.000 0.963 46 L HN 0.181 nan 8.230 nan 0.000 0.459 47 E N -0.575 119.633 120.200 0.014 0.000 2.051 47 E HA -0.080 4.270 4.350 0.000 0.000 0.189 47 E C 2.073 178.694 176.600 0.034 0.000 0.979 47 E CA 1.613 58.034 56.400 0.036 0.000 0.803 47 E CB -0.733 29.005 29.700 0.063 0.000 0.761 47 E HN 0.430 nan 8.360 nan 0.000 0.451 48 T N 2.923 117.500 114.554 0.038 0.000 2.665 48 T HA -0.192 4.158 4.350 0.000 0.000 0.268 48 T C 2.087 176.805 174.700 0.030 0.000 1.035 48 T CA 1.518 63.639 62.100 0.035 0.000 1.151 48 T CB -0.514 68.377 68.868 0.038 0.000 0.862 48 T HN 0.147 nan 8.240 nan 0.000 0.438 49 L N 1.043 122.285 121.223 0.030 0.000 1.989 49 L HA -0.096 4.244 4.340 0.000 0.000 0.211 49 L C 2.657 179.540 176.870 0.022 0.000 1.071 49 L CA 1.894 56.751 54.840 0.028 0.000 0.749 49 L CB -0.609 41.470 42.059 0.034 0.000 0.890 49 L HN 0.276 nan 8.230 nan 0.000 0.431 50 A N -1.042 121.790 122.820 0.019 0.000 2.121 50 A HA -0.201 4.119 4.320 0.000 0.000 0.218 50 A C 2.233 179.830 177.584 0.021 0.000 1.154 50 A CA 1.450 53.499 52.037 0.019 0.000 0.679 50 A CB -0.565 18.448 19.000 0.020 0.000 0.795 50 A HN 0.687 nan 8.150 nan 0.000 0.458 51 Q N 0.352 120.165 119.800 0.023 0.000 2.212 51 Q HA -0.027 4.313 4.340 0.000 0.000 0.199 51 Q C 1.785 177.796 176.000 0.018 0.000 0.950 51 Q CA 1.080 56.896 55.803 0.022 0.000 0.863 51 Q CB -0.097 28.655 28.738 0.024 0.000 0.944 51 Q HN 0.715 nan 8.270 nan 0.000 0.465 52 R N 0.046 120.557 120.500 0.019 0.000 2.275 52 R HA 0.037 4.377 4.340 0.000 0.000 0.199 52 R C 1.978 178.286 176.300 0.013 0.000 0.989 52 R CA 1.044 57.154 56.100 0.016 0.000 1.016 52 R CB 0.252 30.562 30.300 0.018 0.000 0.918 52 R HN 0.256 nan 8.270 nan 0.000 0.473 53 S N -2.129 113.579 115.700 0.014 0.000 2.559 53 S HA 0.249 4.719 4.470 0.000 0.000 0.226 53 S C 1.599 176.206 174.600 0.011 0.000 1.030 53 S CA 0.163 58.370 58.200 0.011 0.000 0.956 53 S CB 1.045 64.252 63.200 0.011 0.000 0.900 53 S HN 0.357 nan 8.310 nan 0.000 0.510 54 G N 2.809 111.617 108.800 0.014 0.000 2.451 54 G HA2 -0.392 3.568 3.960 0.000 0.000 0.253 54 G HA3 -0.392 3.568 3.960 0.000 0.000 0.253 54 G C 0.106 175.015 174.900 0.015 0.000 1.033 54 G CA 0.837 45.945 45.100 0.014 0.000 0.633 54 G HN 0.852 nan 8.290 nan 0.000 0.537 55 K N 1.085 121.494 120.400 0.014 0.000 2.270 55 K HA 0.595 4.915 4.320 0.000 0.000 0.276 55 K C 0.579 177.191 176.600 0.020 0.000 1.023 55 K CA 0.131 56.427 56.287 0.014 0.000 0.955 55 K CB 1.283 33.789 32.500 0.010 0.000 0.975 55 K HN 0.204 nan 8.250 nan 0.000 0.471 56 S N 1.269 116.984 115.700 0.025 0.000 2.561 56 S HA -0.075 4.395 4.470 0.000 0.000 0.294 56 S C 0.666 175.280 174.600 0.024 0.000 1.294 56 S CA -0.180 58.043 58.200 0.038 0.000 1.055 56 S CB 0.290 63.519 63.200 0.048 0.000 0.819 56 S HN 0.664 nan 8.310 nan 0.000 0.503 57 E N 3.687 123.898 120.200 0.018 0.000 2.058 57 E HA -0.165 4.185 4.350 0.000 0.000 0.194 57 E C 1.891 178.447 176.600 -0.072 0.000 0.997 57 E CA 1.875 58.246 56.400 -0.049 0.000 0.801 57 E CB -0.517 29.101 29.700 -0.137 0.000 0.746 57 E HN 0.775 nan 8.360 nan 0.000 0.450 58 L N -0.112 121.054 121.223 -0.094 0.000 2.081 58 L HA -0.177 4.163 4.340 0.000 0.000 0.212 58 L C 1.968 178.855 176.870 0.028 0.000 1.080 58 L CA 1.644 56.439 54.840 -0.075 0.000 0.754 58 L CB -0.578 41.457 42.059 -0.040 0.000 0.893 58 L HN -0.061 nan 8.230 nan 0.000 0.433 59 E N 0.915 121.127 120.200 0.020 0.000 2.060 59 E HA 0.039 4.389 4.350 0.000 0.000 0.189 59 E C 2.446 179.051 176.600 0.009 0.000 0.974 59 E CA 1.241 57.649 56.400 0.013 0.000 0.808 59 E CB -0.412 29.292 29.700 0.008 0.000 0.768 59 E HN 0.453 nan 8.360 nan 0.000 0.453 60 A N 0.399 123.229 122.820 0.017 0.000 2.019 60 A HA -0.162 4.158 4.320 0.000 0.000 0.219 60 A C 1.963 179.563 177.584 0.026 0.000 1.164 60 A CA 0.972 53.016 52.037 0.012 0.000 0.644 60 A CB -0.699 18.311 19.000 0.017 0.000 0.805 60 A HN 0.297 nan 8.150 nan 0.000 0.449 61 F N 0.883 120.745 119.950 -0.145 0.000 2.010 61 F HA -0.183 4.344 4.527 0.000 0.000 0.296 61 F C 2.152 177.838 175.800 -0.189 0.000 1.146 61 F CA 2.143 60.017 58.000 -0.209 0.000 1.181 61 F CB -0.935 37.889 39.000 -0.294 0.000 0.965 61 F HN 0.438 nan 8.300 nan 0.000 0.480 62 E N -0.011 119.975 120.200 -0.357 0.000 2.136 62 E HA -0.255 4.096 4.350 0.000 0.000 0.202 62 E C 2.153 178.565 176.600 -0.314 0.000 1.019 62 E CA 2.210 58.354 56.400 -0.427 0.000 0.819 62 E CB -0.318 29.262 29.700 -0.200 0.000 0.739 62 E HN 0.339 nan 8.360 nan 0.000 0.458 63 V N 1.317 121.119 119.914 -0.187 0.000 2.220 63 V HA -0.382 3.738 4.120 0.000 0.000 0.250 63 V C 2.528 178.536 176.094 -0.144 0.000 1.056 63 V CA 2.300 64.524 62.300 -0.127 0.000 1.016 63 V CB -1.205 30.575 31.823 -0.072 0.000 0.639 63 V HN 0.534 nan 8.190 nan 0.000 0.446 64 A N -0.559 122.168 122.820 -0.156 0.000 1.986 64 A HA -0.193 4.127 4.320 0.000 0.000 0.220 64 A C 2.096 179.580 177.584 -0.167 0.000 1.171 64 A CA 2.168 54.129 52.037 -0.126 0.000 0.640 64 A CB -0.548 18.398 19.000 -0.090 0.000 0.811 64 A HN 0.458 nan 8.150 nan 0.000 0.451 65 L N -0.375 120.665 121.223 -0.305 0.000 2.023 65 L HA -0.117 4.223 4.340 0.000 0.000 0.205 65 L C 2.300 179.058 176.870 -0.185 0.000 1.073 65 L CA 2.080 56.744 54.840 -0.294 0.000 0.745 65 L CB -1.037 40.739 42.059 -0.472 0.000 0.900 65 L HN 0.461 nan 8.230 nan 0.000 0.435 66 E N -0.173 119.922 120.200 -0.176 0.000 2.169 66 E HA -0.279 4.071 4.350 0.000 0.000 0.202 66 E C 1.854 178.404 176.600 -0.084 0.000 1.016 66 E CA 1.632 57.961 56.400 -0.117 0.000 0.817 66 E CB -0.335 29.304 29.700 -0.101 0.000 0.736 66 E HN 0.566 nan 8.360 nan 0.000 0.462 67 N N 0.286 118.942 118.700 -0.074 0.000 2.148 67 N HA -0.072 4.668 4.740 0.000 0.000 0.186 67 N C 1.465 176.961 175.510 -0.023 0.000 1.031 67 N CA 1.137 54.159 53.050 -0.047 0.000 0.848 67 N CB 0.164 38.631 38.487 -0.034 0.000 1.005 67 N HN 0.023 nan 8.380 nan 0.000 0.427 68 V N 1.567 121.481 119.914 0.000 0.000 3.544 68 V HA 0.072 4.192 4.120 0.000 0.000 0.304 68 V C 0.762 176.874 176.094 0.029 0.000 1.256 68 V CA 0.327 62.685 62.300 0.096 0.000 1.232 68 V CB -1.099 30.812 31.823 0.146 0.000 1.065 68 V HN 0.131 nan 8.190 nan 0.000 0.423 69 R N 2.531 123.005 120.500 -0.043 0.000 2.346 69 R HA 0.309 4.649 4.340 0.000 0.000 0.309 69 R C -2.166 174.113 176.300 -0.036 0.000 1.119 69 R CA -1.655 54.390 56.100 -0.092 0.000 1.112 69 R CB 1.377 31.615 30.300 -0.104 0.000 1.132 69 R HN 0.282 nan 8.270 nan 0.000 0.538 70 P HA 0.064 nan 4.420 nan 0.000 0.312 70 P C -0.027 177.448 177.300 0.291 0.000 1.307 70 P CA 0.126 63.372 63.100 0.243 0.000 0.738 70 P CB 0.719 32.657 31.700 0.397 0.000 1.422 71 T N -2.619 112.183 114.554 0.413 0.000 4.970 71 T HA 0.285 4.635 4.350 0.000 0.000 0.326 71 T C -1.298 173.380 174.700 -0.038 0.000 0.879 71 T CA -0.186 61.984 62.100 0.117 0.000 0.672 71 T CB -1.211 67.725 68.868 0.113 0.000 0.805 71 T HN 0.346 nan 8.240 nan 0.000 0.397 72 V N -0.907 118.979 119.914 -0.048 0.000 2.789 72 V HA 0.828 4.948 4.120 0.000 0.000 0.300 72 V C -1.177 174.929 176.094 0.020 0.000 1.184 72 V CA -0.852 61.392 62.300 -0.093 0.000 0.930 72 V CB 1.782 33.441 31.823 -0.273 0.000 1.041 72 V HN 0.317 nan 8.190 nan 0.000 0.430 73 E N 2.343 122.564 120.200 0.034 0.000 2.308 73 E HA 0.659 5.009 4.350 0.000 0.000 0.275 73 E C -0.910 175.722 176.600 0.052 0.000 0.890 73 E CA -0.975 55.467 56.400 0.069 0.000 0.754 73 E CB 2.633 32.382 29.700 0.082 0.000 1.207 73 E HN 1.039 nan 8.360 nan 0.000 0.426 74 V N 2.453 122.402 119.914 0.060 0.000 2.370 74 V HA 0.282 4.402 4.120 0.000 0.000 0.257 74 V C 0.253 176.374 176.094 0.044 0.000 1.064 74 V CA -0.506 61.826 62.300 0.053 0.000 0.975 74 V CB 0.392 32.249 31.823 0.057 0.000 1.067 74 V HN 0.515 nan 8.190 nan 0.000 0.485 75 K N 4.119 124.541 120.400 0.037 0.000 2.310 75 K HA 0.234 4.554 4.320 0.000 0.000 0.290 75 K C 0.283 176.894 176.600 0.018 0.000 1.077 75 K CA 0.039 56.343 56.287 0.028 0.000 0.922 75 K CB 0.644 33.158 32.500 0.024 0.000 1.057 75 K HN 0.789 nan 8.250 nan 0.000 0.479 76 S N 3.083 118.791 115.700 0.013 0.000 2.558 76 S HA -0.005 4.465 4.470 0.000 0.000 0.287 76 S C 0.093 174.686 174.600 -0.012 0.000 1.321 76 S CA 0.101 58.301 58.200 -0.000 0.000 1.048 76 S CB 0.507 63.706 63.200 -0.002 0.000 0.844 76 S HN 0.587 nan 8.310 nan 0.000 0.512 77 R N 1.536 122.017 120.500 -0.031 0.000 2.512 77 R HA 0.281 4.621 4.340 0.000 0.000 0.291 77 R C -0.901 175.341 176.300 -0.097 0.000 1.097 77 R CA -0.362 55.710 56.100 -0.047 0.000 0.940 77 R CB 0.679 30.960 30.300 -0.031 0.000 1.198 77 R HN 0.371 nan 8.270 nan 0.000 0.429 78 R N 4.449 124.893 120.500 -0.092 0.000 3.585 78 R HA 0.289 4.629 4.340 0.000 0.000 0.324 78 R C -1.109 175.114 176.300 -0.129 0.000 1.372 78 R CA -0.160 55.867 56.100 -0.122 0.000 1.291 78 R CB 0.270 30.520 30.300 -0.084 0.000 1.470 78 R HN 0.380 nan 8.270 nan 0.000 0.633 79 V N 0.602 120.421 119.914 -0.158 0.000 2.334 79 V HA 0.332 4.452 4.120 0.000 0.000 0.267 79 V C 1.002 176.991 176.094 -0.175 0.000 1.040 79 V CA 0.030 62.253 62.300 -0.129 0.000 0.866 79 V CB 1.148 32.920 31.823 -0.085 0.000 1.019 79 V HN 0.744 nan 8.190 nan 0.000 0.468 80 G N 4.054 112.774 108.800 -0.132 0.000 2.255 80 G HA2 0.097 4.057 3.960 0.000 0.000 0.239 80 G HA3 0.097 4.057 3.960 0.000 0.000 0.239 80 G C 0.992 175.796 174.900 -0.159 0.000 1.083 80 G CA 0.082 45.107 45.100 -0.126 0.000 0.826 80 G HN 1.992 nan 8.290 nan 0.000 0.493 81 G N -1.393 107.323 108.800 -0.142 0.000 2.216 81 G HA2 0.003 3.963 3.960 0.000 0.000 0.269 81 G HA3 0.003 3.963 3.960 0.000 0.000 0.269 81 G C 0.819 175.601 174.900 -0.197 0.000 0.981 81 G CA 1.655 46.676 45.100 -0.133 0.000 0.658 81 G HN 2.466 nan 8.290 nan 0.000 0.539 82 S N -0.186 115.307 115.700 -0.346 0.000 2.451 82 S HA 0.611 5.081 4.470 0.000 0.000 0.301 82 S C 0.183 174.421 174.600 -0.603 0.000 1.116 82 S CA 0.409 58.248 58.200 -0.600 0.000 1.093 82 S CB 1.846 64.314 63.200 -1.221 0.000 1.017 82 S HN 1.209 nan 8.310 nan 0.000 0.482 83 T N 1.032 115.373 114.554 -0.355 0.000 3.766 83 T HA 0.298 4.648 4.350 0.000 0.000 0.327 83 T C -0.621 174.050 174.700 -0.049 0.000 1.595 83 T CA -0.575 61.418 62.100 -0.178 0.000 1.204 83 T CB -1.188 67.636 68.868 -0.073 0.000 1.245 83 T HN 0.681 nan 8.240 nan 0.000 0.875 84 Y N 3.639 123.811 120.300 -0.212 0.000 2.595 84 Y HA 0.228 4.778 4.550 0.000 0.000 0.347 84 Y C 1.128 176.866 175.900 -0.270 0.000 1.025 84 Y CA -1.504 56.366 58.100 -0.382 0.000 1.295 84 Y CB 0.626 38.781 38.460 -0.509 0.000 1.147 84 Y HN 0.548 nan 8.280 nan 0.000 0.515 85 Q N 1.945 121.720 119.800 -0.042 0.000 2.261 85 Q HA 0.393 4.733 4.340 0.000 0.000 0.252 85 Q C -1.057 174.957 176.000 0.024 0.000 0.915 85 Q CA -0.573 55.228 55.803 -0.004 0.000 0.915 85 Q CB 2.219 30.968 28.738 0.018 0.000 1.204 85 Q HN 0.378 nan 8.270 nan 0.000 0.421 86 V N 4.492 124.435 119.914 0.047 0.000 2.427 86 V HA 0.256 4.376 4.120 0.000 0.000 0.286 86 V C -1.740 174.394 176.094 0.067 0.000 1.034 86 V CA -1.739 60.611 62.300 0.084 0.000 0.893 86 V CB 1.573 33.441 31.823 0.076 0.000 0.982 86 V HN 0.762 nan 8.190 nan 0.000 0.452 87 P HA 0.025 nan 4.420 nan 0.000 0.269 87 P C 0.312 177.620 177.300 0.014 0.000 1.601 87 P CA 0.223 63.346 63.100 0.038 0.000 0.831 87 P CB 0.247 31.965 31.700 0.030 0.000 1.688 88 V N 1.347 121.275 119.914 0.023 0.000 2.928 88 V HA -0.132 3.988 4.120 0.000 0.000 0.307 88 V C 0.806 176.900 176.094 -0.001 0.000 1.105 88 V CA 0.279 62.586 62.300 0.012 0.000 1.223 88 V CB 0.020 31.855 31.823 0.019 0.000 0.930 88 V HN 0.212 nan 8.190 nan 0.000 0.499 89 E N 5.572 125.765 120.200 -0.010 0.000 2.569 89 E HA 0.407 4.757 4.350 0.000 0.000 0.258 89 E C -0.228 176.372 176.600 -0.000 0.000 1.390 89 E CA 0.158 56.548 56.400 -0.015 0.000 1.049 89 E CB 0.040 29.730 29.700 -0.016 0.000 1.009 89 E HN 0.893 nan 8.360 nan 0.000 0.580 90 V N -2.938 116.976 119.914 0.000 0.000 2.638 90 V HA 0.608 4.728 4.120 0.000 0.000 0.306 90 V C -0.104 175.984 176.094 -0.010 0.000 1.052 90 V CA -1.381 60.918 62.300 -0.002 0.000 0.885 90 V CB 1.526 33.347 31.823 -0.004 0.000 0.999 90 V HN 0.508 nan 8.190 nan 0.000 0.424 91 R N 5.026 125.519 120.500 -0.011 0.000 2.971 91 R HA 0.237 4.577 4.340 0.000 0.000 0.278 91 R C -1.217 175.070 176.300 -0.022 0.000 1.022 91 R CA 0.021 56.113 56.100 -0.013 0.000 1.187 91 R CB 0.057 30.351 30.300 -0.010 0.000 1.126 91 R HN 0.663 nan 8.270 nan 0.000 0.510 92 P HA -0.176 nan 4.420 nan 0.000 0.208 92 P C 1.005 178.283 177.300 -0.037 0.000 1.195 92 P CA 1.383 64.466 63.100 -0.029 0.000 0.927 92 P CB -0.085 31.602 31.700 -0.022 0.000 0.778 93 V N 0.902 120.800 119.914 -0.027 0.000 2.370 93 V HA -0.234 3.886 4.120 0.000 0.000 0.252 93 V C 3.019 179.091 176.094 -0.037 0.000 1.068 93 V CA 1.979 64.264 62.300 -0.025 0.000 1.061 93 V CB -1.258 30.557 31.823 -0.013 0.000 0.656 93 V HN 0.154 nan 8.190 nan 0.000 0.455 94 R N -0.142 120.336 120.500 -0.037 0.000 2.090 94 R HA -0.075 4.265 4.340 0.000 0.000 0.228 94 R C 2.419 178.668 176.300 -0.084 0.000 1.110 94 R CA 1.379 57.451 56.100 -0.047 0.000 0.973 94 R CB -0.309 29.974 30.300 -0.028 0.000 0.869 94 R HN 0.503 nan 8.270 nan 0.000 0.440 95 R N 0.984 121.433 120.500 -0.085 0.000 2.070 95 R HA -0.154 4.186 4.340 0.000 0.000 0.227 95 R C 2.103 178.290 176.300 -0.188 0.000 1.147 95 R CA 2.212 58.236 56.100 -0.126 0.000 0.924 95 R CB -0.549 29.701 30.300 -0.083 0.000 0.827 95 R HN 0.448 nan 8.270 nan 0.000 0.431 96 N N 0.262 118.877 118.700 -0.142 0.000 2.132 96 N HA -0.226 4.514 4.740 0.000 0.000 0.191 96 N C 1.684 177.103 175.510 -0.151 0.000 1.015 96 N CA 1.733 54.693 53.050 -0.150 0.000 0.864 96 N CB -0.341 38.083 38.487 -0.104 0.000 1.006 96 N HN 0.310 nan 8.380 nan 0.000 0.430 97 A N 1.265 124.011 122.820 -0.123 0.000 1.851 97 A HA -0.094 4.226 4.320 0.000 0.000 0.216 97 A C 2.336 179.799 177.584 -0.201 0.000 1.195 97 A CA 1.610 53.588 52.037 -0.099 0.000 0.622 97 A CB -1.156 17.803 19.000 -0.069 0.000 0.831 97 A HN 0.343 nan 8.150 nan 0.000 0.444 98 L N -0.574 120.449 121.223 -0.334 0.000 2.081 98 L HA -0.264 4.076 4.340 0.000 0.000 0.212 98 L C 3.065 179.266 176.870 -1.115 0.000 1.080 98 L CA 1.300 55.739 54.840 -0.669 0.000 0.754 98 L CB -0.663 40.965 42.059 -0.719 0.000 0.893 98 L HN 0.462 nan 8.230 nan 0.000 0.433 99 A N -0.112 122.245 122.820 -0.772 0.000 1.858 99 A HA -0.237 4.083 4.320 0.000 0.000 0.216 99 A C 2.345 179.830 177.584 -0.166 0.000 1.190 99 A CA 1.982 53.708 52.037 -0.519 0.000 0.617 99 A CB -0.513 18.297 19.000 -0.316 0.000 0.827 99 A HN 0.333 nan 8.150 nan 0.000 0.443 100 M N -0.878 118.691 119.600 -0.053 0.000 2.065 100 M HA -0.212 4.268 4.480 0.000 0.000 0.259 100 M C 2.425 178.855 176.300 0.216 0.000 1.069 100 M CA 1.969 57.415 55.300 0.243 0.000 1.110 100 M CB -0.577 32.261 32.600 0.396 0.000 1.328 100 M HN 0.375 nan 8.290 nan 0.000 0.405 101 R N -0.485 120.061 120.500 0.078 0.000 2.083 101 R HA -0.190 4.150 4.340 0.000 0.000 0.237 101 R C 2.011 178.452 176.300 0.234 0.000 1.137 101 R CA 1.715 57.875 56.100 0.100 0.000 0.951 101 R CB -0.583 29.763 30.300 0.076 0.000 0.851 101 R HN 0.427 nan 8.270 nan 0.000 0.434 102 W N 1.363 122.695 121.300 0.053 0.000 2.304 102 W HA -0.159 4.501 4.660 0.000 0.000 0.315 102 W C 2.111 178.660 176.519 0.049 0.000 1.233 102 W CA 0.533 57.902 57.345 0.040 0.000 1.261 102 W CB -1.004 28.476 29.460 0.033 0.000 1.150 102 W HN 0.077 nan 8.180 nan 0.000 0.494 103 I N -0.509 120.254 120.570 0.322 0.000 2.151 103 I HA -0.341 3.829 4.170 0.000 0.000 0.243 103 I C 2.117 178.336 176.117 0.171 0.000 1.080 103 I CA 1.629 63.074 61.300 0.241 0.000 1.339 103 I CB -1.200 36.983 38.000 0.305 0.000 1.039 103 I HN -0.228 nan 8.210 nan 0.000 0.409 104 V N 0.354 120.344 119.914 0.128 0.000 2.255 104 V HA -0.243 3.877 4.120 0.000 0.000 0.243 104 V C 2.448 178.574 176.094 0.054 0.000 1.038 104 V CA 1.917 64.243 62.300 0.043 0.000 1.008 104 V CB -0.749 31.040 31.823 -0.057 0.000 0.645 104 V HN 0.418 nan 8.190 nan 0.000 0.449 105 E N 0.289 120.536 120.200 0.078 0.000 2.130 105 E HA -0.250 4.100 4.350 0.000 0.000 0.196 105 E C 2.106 178.737 176.600 0.052 0.000 0.998 105 E CA 1.497 57.937 56.400 0.067 0.000 0.806 105 E CB -0.161 29.599 29.700 0.100 0.000 0.738 105 E HN 0.584 nan 8.360 nan 0.000 0.459 106 A N 0.345 123.205 122.820 0.067 0.000 2.021 106 A HA 0.184 4.504 4.320 0.000 0.000 0.216 106 A C 2.187 179.793 177.584 0.037 0.000 1.163 106 A CA 0.982 53.041 52.037 0.036 0.000 0.676 106 A CB -0.149 18.872 19.000 0.035 0.000 0.818 106 A HN 0.338 nan 8.150 nan 0.000 0.453 107 A N 0.161 123.013 122.820 0.053 0.000 2.014 107 A HA -0.048 4.272 4.320 0.000 0.000 0.218 107 A C 2.093 179.695 177.584 0.031 0.000 1.163 107 A CA 0.942 53.008 52.037 0.047 0.000 0.652 107 A CB -0.364 18.674 19.000 0.063 0.000 0.808 107 A HN 0.510 nan 8.150 nan 0.000 0.449 108 R N -0.296 120.219 120.500 0.026 0.000 2.237 108 R HA 0.014 4.354 4.340 0.000 0.000 0.219 108 R C 1.043 177.351 176.300 0.013 0.000 1.080 108 R CA 0.853 56.963 56.100 0.016 0.000 0.995 108 R CB -0.053 30.254 30.300 0.013 0.000 0.875 108 R HN 0.258 nan 8.270 nan 0.000 0.462 109 K N 0.519 120.926 120.400 0.012 0.000 2.374 109 K HA 0.100 4.420 4.320 0.000 0.000 0.196 109 K C 1.348 177.952 176.600 0.007 0.000 1.023 109 K CA 0.043 56.334 56.287 0.006 0.000 1.103 109 K CB 0.433 32.933 32.500 0.000 0.000 0.848 109 K HN 0.146 nan 8.250 nan 0.000 0.528 110 R N 0.173 120.680 120.500 0.012 0.000 2.285 110 R HA -0.040 4.300 4.340 0.000 0.000 0.213 110 R C 0.989 177.296 176.300 0.010 0.000 1.068 110 R CA 0.622 56.729 56.100 0.012 0.000 1.004 110 R CB -0.228 30.084 30.300 0.019 0.000 0.873 110 R HN 0.209 nan 8.270 nan 0.000 0.467 111 G N 2.511 111.317 108.800 0.009 0.000 2.449 111 G HA2 -0.306 3.654 3.960 0.000 0.000 0.304 111 G HA3 -0.306 3.654 3.960 0.000 0.000 0.304 111 G C -0.492 174.413 174.900 0.009 0.000 0.962 111 G CA 0.886 45.991 45.100 0.008 0.000 0.943 111 G HN 0.341 nan 8.290 nan 0.000 0.514 112 D N -0.796 119.611 120.400 0.012 0.000 2.348 112 D HA 0.363 5.003 4.640 0.000 0.000 0.272 112 D C 1.828 178.135 176.300 0.012 0.000 1.237 112 D CA -0.440 53.567 54.000 0.013 0.000 1.042 112 D CB 0.294 41.103 40.800 0.016 0.000 1.117 112 D HN -0.080 nan 8.370 nan 0.000 0.548 113 K N -0.538 119.870 120.400 0.013 0.000 2.097 113 K HA 0.086 4.406 4.320 0.000 0.000 0.205 113 K C 0.021 176.629 176.600 0.013 0.000 1.050 113 K CA 0.940 57.235 56.287 0.012 0.000 0.938 113 K CB 0.019 32.526 32.500 0.012 0.000 0.718 113 K HN 0.143 nan 8.250 nan 0.000 0.442 114 S N -0.574 115.136 115.700 0.016 0.000 2.533 114 S HA 0.144 4.614 4.470 0.000 0.000 0.271 114 S C 0.281 174.893 174.600 0.020 0.000 1.143 114 S CA -0.623 57.587 58.200 0.017 0.000 0.891 114 S CB 1.780 64.990 63.200 0.018 0.000 1.105 114 S HN 0.056 nan 8.310 nan 0.000 0.468 115 M N 3.747 123.358 119.600 0.018 0.000 2.108 115 M HA -0.153 4.327 4.480 0.000 0.000 0.257 115 M C 1.922 178.239 176.300 0.028 0.000 1.071 115 M CA 2.702 58.015 55.300 0.021 0.000 1.093 115 M CB -1.052 31.557 32.600 0.015 0.000 1.345 115 M HN 0.904 nan 8.290 nan 0.000 0.403 116 A N 0.090 122.928 122.820 0.030 0.000 1.894 116 A HA -0.268 4.052 4.320 0.000 0.000 0.220 116 A C 2.312 179.923 177.584 0.045 0.000 1.237 116 A CA 2.493 54.554 52.037 0.040 0.000 0.660 116 A CB -1.395 17.628 19.000 0.038 0.000 0.835 116 A HN 0.623 nan 8.150 nan 0.000 0.461 117 L N -1.462 119.784 121.223 0.039 0.000 2.270 117 L HA -0.065 4.275 4.340 0.000 0.000 0.210 117 L C 2.711 179.606 176.870 0.042 0.000 1.104 117 L CA 0.731 55.595 54.840 0.040 0.000 0.804 117 L CB -0.369 41.710 42.059 0.033 0.000 0.937 117 L HN 0.445 nan 8.230 nan 0.000 0.450 118 R N -0.404 120.118 120.500 0.037 0.000 2.211 118 R HA -0.223 4.117 4.340 0.000 0.000 0.240 118 R C 1.947 178.278 176.300 0.050 0.000 1.144 118 R CA 1.197 57.319 56.100 0.037 0.000 0.992 118 R CB -0.296 30.021 30.300 0.030 0.000 0.869 118 R HN 0.257 nan 8.270 nan 0.000 0.462 119 L N 0.137 121.396 121.223 0.059 0.000 2.121 119 L HA 0.151 4.491 4.340 0.000 0.000 0.200 119 L C 2.298 179.228 176.870 0.100 0.000 1.077 119 L CA 1.667 56.558 54.840 0.085 0.000 0.766 119 L CB -0.747 41.364 42.059 0.086 0.000 0.931 119 L HN 0.032 nan 8.230 nan 0.000 0.452 120 A N 0.072 122.943 122.820 0.085 0.000 1.873 120 A HA -0.296 4.024 4.320 0.000 0.000 0.218 120 A C 2.112 179.735 177.584 0.065 0.000 1.193 120 A CA 2.422 54.505 52.037 0.077 0.000 0.629 120 A CB -1.291 17.745 19.000 0.061 0.000 0.826 120 A HN 0.721 nan 8.150 nan 0.000 0.447 121 N N -0.959 117.773 118.700 0.054 0.000 2.104 121 N HA -0.212 4.528 4.740 0.000 0.000 0.190 121 N C 1.881 177.419 175.510 0.047 0.000 1.024 121 N CA 1.360 54.436 53.050 0.043 0.000 0.853 121 N CB -0.154 38.354 38.487 0.035 0.000 1.008 121 N HN 0.601 nan 8.380 nan 0.000 0.424 122 E N 1.521 121.755 120.200 0.058 0.000 2.110 122 E HA -0.105 4.245 4.350 0.000 0.000 0.193 122 E C 1.865 178.508 176.600 0.071 0.000 0.988 122 E CA 0.848 57.286 56.400 0.062 0.000 0.804 122 E CB -0.228 29.517 29.700 0.075 0.000 0.745 122 E HN 0.305 nan 8.360 nan 0.000 0.458 123 L N -0.180 121.096 121.223 0.088 0.000 1.971 123 L HA -0.233 4.107 4.340 0.000 0.000 0.215 123 L C 2.581 179.479 176.870 0.047 0.000 1.072 123 L CA 1.745 56.636 54.840 0.086 0.000 0.758 123 L CB -0.603 41.523 42.059 0.111 0.000 0.889 123 L HN 0.108 nan 8.230 nan 0.000 0.433 124 S N -0.905 114.819 115.700 0.041 0.000 2.371 124 S HA -0.198 4.272 4.470 0.000 0.000 0.224 124 S C 1.596 176.208 174.600 0.019 0.000 1.029 124 S CA 1.318 59.532 58.200 0.024 0.000 0.978 124 S CB -0.266 62.948 63.200 0.024 0.000 0.833 124 S HN 0.439 nan 8.310 nan 0.000 0.466 125 D N 1.555 121.969 120.400 0.024 0.000 2.116 125 D HA -0.088 4.552 4.640 0.000 0.000 0.193 125 D C 1.848 178.158 176.300 0.016 0.000 0.998 125 D CA 1.411 55.423 54.000 0.019 0.000 0.836 125 D CB -0.205 40.608 40.800 0.022 0.000 0.951 125 D HN 0.348 nan 8.370 nan 0.000 0.449 126 A N -0.117 122.717 122.820 0.025 0.000 2.067 126 A HA 0.272 4.592 4.320 0.000 0.000 0.217 126 A C 2.197 179.787 177.584 0.011 0.000 1.156 126 A CA 1.277 53.328 52.037 0.024 0.000 0.683 126 A CB -0.567 18.462 19.000 0.047 0.000 0.808 126 A HN 0.281 nan 8.150 nan 0.000 0.455 127 A N 0.739 123.561 122.820 0.004 0.000 2.178 127 A HA -0.081 4.239 4.320 0.000 0.000 0.218 127 A C 1.461 179.036 177.584 -0.014 0.000 1.157 127 A CA 1.345 53.374 52.037 -0.014 0.000 0.689 127 A CB -0.451 18.539 19.000 -0.016 0.000 0.787 127 A HN 0.750 nan 8.150 nan 0.000 0.465 128 E N -1.393 118.803 120.200 -0.007 0.000 2.569 128 E HA 0.252 4.603 4.350 0.000 0.000 0.205 128 E C -0.229 176.366 176.600 -0.008 0.000 1.006 128 E CA -0.154 56.242 56.400 -0.008 0.000 0.985 128 E CB -0.437 29.260 29.700 -0.004 0.000 1.060 128 E HN 0.419 nan 8.360 nan 0.000 0.460 129 N N 0.803 119.498 118.700 -0.009 0.000 2.754 129 N HA -0.199 4.541 4.740 0.000 0.000 0.248 129 N C 0.510 176.015 175.510 -0.008 0.000 1.093 129 N CA 1.021 54.065 53.050 -0.011 0.000 0.699 129 N CB -0.570 37.907 38.487 -0.016 0.000 1.016 129 N HN 0.161 nan 8.380 nan 0.000 0.552 130 K N 0.170 120.568 120.400 -0.003 0.000 2.325 130 K HA 0.209 4.529 4.320 0.000 0.000 0.203 130 K C 1.242 177.842 176.600 -0.001 0.000 1.128 130 K CA 0.964 57.249 56.287 -0.003 0.000 0.931 130 K CB 0.026 32.526 32.500 0.000 0.000 1.125 130 K HN 0.224 nan 8.250 nan 0.000 0.487 131 G N 1.061 109.865 108.800 0.006 0.000 2.690 131 G HA2 -0.065 3.895 3.960 0.000 0.000 0.239 131 G HA3 -0.065 3.895 3.960 0.000 0.000 0.239 131 G C 1.042 175.942 174.900 0.000 0.000 1.233 131 G CA 0.560 45.666 45.100 0.010 0.000 0.847 131 G HN 0.367 nan 8.290 nan 0.000 0.588 132 T N -1.746 112.805 114.554 -0.006 0.000 2.881 132 T HA -0.022 4.328 4.350 0.000 0.000 0.270 132 T C 2.493 177.166 174.700 -0.045 0.000 1.068 132 T CA 1.791 63.872 62.100 -0.032 0.000 1.131 132 T CB -0.299 68.547 68.868 -0.036 0.000 0.871 132 T HN 0.805 nan 8.240 nan 0.000 0.479 133 A N 2.218 125.041 122.820 0.006 0.000 1.849 133 A HA -0.043 4.277 4.320 0.000 0.000 0.217 133 A C 2.742 180.361 177.584 0.058 0.000 1.202 133 A CA 2.578 54.652 52.037 0.061 0.000 0.629 133 A CB -1.387 17.700 19.000 0.145 0.000 0.834 133 A HN 0.746 nan 8.150 nan 0.000 0.447 134 V N 0.286 120.231 119.914 0.051 0.000 2.469 134 V HA -0.308 3.812 4.120 0.000 0.000 0.251 134 V C 2.425 178.509 176.094 -0.017 0.000 1.064 134 V CA 2.351 64.671 62.300 0.033 0.000 1.066 134 V CB -1.191 30.637 31.823 0.008 0.000 0.667 134 V HN 0.692 nan 8.190 nan 0.000 0.461 135 K N 1.726 122.099 120.400 -0.045 0.000 2.044 135 K HA -0.276 4.044 4.320 0.000 0.000 0.210 135 K C 2.081 178.610 176.600 -0.118 0.000 1.049 135 K CA 2.291 58.535 56.287 -0.071 0.000 0.927 135 K CB -0.431 32.025 32.500 -0.073 0.000 0.713 135 K HN 0.540 nan 8.250 nan 0.000 0.443 136 K N 0.397 120.662 120.400 -0.224 0.000 2.044 136 K HA -0.157 4.163 4.320 0.000 0.000 0.210 136 K C 2.471 178.938 176.600 -0.221 0.000 1.049 136 K CA 1.249 57.290 56.287 -0.410 0.000 0.927 136 K CB -0.263 31.613 32.500 -1.041 0.000 0.713 136 K HN 0.116 nan 8.250 nan 0.000 0.443 137 R N 1.513 121.990 120.500 -0.040 0.000 2.115 137 R HA -0.190 4.150 4.340 0.000 0.000 0.239 137 R C 1.875 178.162 176.300 -0.020 0.000 1.133 137 R CA 1.797 57.947 56.100 0.083 0.000 0.935 137 R CB -0.252 30.050 30.300 0.004 0.000 0.853 137 R HN 0.228 nan 8.270 nan 0.000 0.433 138 E N 0.408 120.579 120.200 -0.048 0.000 2.072 138 E HA -0.111 4.239 4.350 0.000 0.000 0.190 138 E C 1.752 178.385 176.600 0.056 0.000 0.982 138 E CA 0.720 57.128 56.400 0.014 0.000 0.803 138 E CB -0.338 29.355 29.700 -0.012 0.000 0.755 138 E HN 0.343 nan 8.360 nan 0.000 0.453 139 D N 0.220 120.621 120.400 0.002 0.000 2.221 139 D HA -0.112 4.528 4.640 0.000 0.000 0.204 139 D C 1.787 178.104 176.300 0.029 0.000 0.982 139 D CA 0.716 54.712 54.000 -0.006 0.000 0.857 139 D CB 0.358 41.122 40.800 -0.059 0.000 0.934 139 D HN 0.039 nan 8.370 nan 0.000 0.475 140 V N -0.398 119.559 119.914 0.072 0.000 3.125 140 V HA -0.072 4.048 4.120 0.000 0.000 0.249 140 V C 1.185 177.391 176.094 0.186 0.000 1.113 140 V CA 0.513 62.888 62.300 0.126 0.000 1.106 140 V CB -0.248 31.681 31.823 0.178 0.000 0.768 140 V HN 0.092 nan 8.190 nan 0.000 0.468 141 H N -0.032 119.069 119.070 0.051 0.000 2.612 141 H HA 0.137 4.693 4.556 0.000 0.000 0.285 141 H C 1.914 177.260 175.328 0.030 0.000 1.066 141 H CA 0.369 56.446 56.048 0.048 0.000 1.180 141 H CB -0.058 29.732 29.762 0.047 0.000 1.312 141 H HN 0.107 nan 8.280 nan 0.000 0.606 142 R N -0.810 119.749 120.500 0.099 0.000 2.142 142 R HA 0.098 4.438 4.340 0.000 0.000 0.204 142 R C 1.567 177.886 176.300 0.030 0.000 1.059 142 R CA 0.464 56.596 56.100 0.054 0.000 1.055 142 R CB -0.003 30.323 30.300 0.045 0.000 0.976 142 R HN 0.187 nan 8.270 nan 0.000 0.483 143 M N 0.645 120.266 119.600 0.036 0.000 2.195 143 M HA -0.021 4.459 4.480 0.000 0.000 0.260 143 M C 0.809 177.120 176.300 0.018 0.000 1.066 143 M CA 1.091 56.414 55.300 0.038 0.000 1.089 143 M CB -0.781 31.849 32.600 0.050 0.000 1.377 143 M HN 0.021 nan 8.290 nan 0.000 0.411 144 A N 0.175 122.985 122.820 -0.016 0.000 2.511 144 A HA 0.260 4.580 4.320 0.000 0.000 0.242 144 A C 1.167 178.734 177.584 -0.028 0.000 1.069 144 A CA 0.643 52.655 52.037 -0.041 0.000 0.763 144 A CB -0.272 18.665 19.000 -0.106 0.000 1.001 144 A HN 0.619 nan 8.150 nan 0.000 0.498 145 E N 0.627 120.807 120.200 -0.034 0.000 4.724 145 E HA -0.333 4.017 4.350 0.000 0.000 0.169 145 E C 1.251 177.812 176.600 -0.064 0.000 1.223 145 E CA 2.052 58.424 56.400 -0.046 0.000 2.386 145 E CB -1.744 27.935 29.700 -0.035 0.000 1.790 145 E HN 1.426 nan 8.360 nan 0.000 0.449 146 A N 0.004 122.801 122.820 -0.040 0.000 2.259 146 A HA -0.056 4.264 4.320 0.000 0.000 0.212 146 A C 0.942 178.492 177.584 -0.056 0.000 1.178 146 A CA 1.346 53.358 52.037 -0.042 0.000 0.734 146 A CB -0.149 18.849 19.000 -0.004 0.000 0.774 146 A HN 0.391 nan 8.150 nan 0.000 0.481 147 N N -1.681 116.984 118.700 -0.058 0.000 2.453 147 N HA 0.048 4.788 4.740 0.000 0.000 0.267 147 N C 0.559 176.030 175.510 -0.065 0.000 1.482 147 N CA -0.002 53.032 53.050 -0.026 0.000 0.841 147 N CB 0.592 39.222 38.487 0.238 0.000 1.408 147 N HN 0.318 nan 8.380 nan 0.000 0.490 148 K N 1.580 121.898 120.400 -0.138 0.000 2.062 148 K HA 0.165 4.485 4.320 0.000 0.000 0.205 148 K C 1.958 178.480 176.600 -0.130 0.000 1.051 148 K CA 1.407 57.636 56.287 -0.097 0.000 0.941 148 K CB -0.009 32.437 32.500 -0.091 0.000 0.719 148 K HN 0.187 nan 8.250 nan 0.000 0.440 149 A N -0.109 122.545 122.820 -0.275 0.000 1.978 149 A HA -0.133 4.187 4.320 0.000 0.000 0.220 149 A C 1.985 179.471 177.584 -0.165 0.000 1.170 149 A CA 1.393 53.262 52.037 -0.281 0.000 0.636 149 A CB -0.836 17.899 19.000 -0.442 0.000 0.810 149 A HN 0.398 nan 8.150 nan 0.000 0.448 150 F N -0.033 119.881 119.950 -0.060 0.000 2.234 150 F HA 0.199 4.726 4.527 0.000 0.000 0.296 150 F C 1.968 177.757 175.800 -0.019 0.000 1.089 150 F CA -0.111 57.857 58.000 -0.053 0.000 1.343 150 F CB -0.183 38.780 39.000 -0.061 0.000 1.040 150 F HN 0.249 nan 8.300 nan 0.000 0.498 151 A N 0.000 122.910 122.820 0.150 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.087 52.037 0.084 0.000 0.836 151 A CB 0.000 19.028 19.000 0.046 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486