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 3f13_1_B DATA FIRST_RESID 12 DATA SEQUENCE LPSDLARRAT AIIEMPDGVL VTASXXXRYN LPGGKANRGE LRSQALIREI DATA SEQUENCE REETGLRINS MLYLFDHITP FNAHKVYLCI AQGQPKPQNE IERIALVSSP DATA SEQUENCE DTDMDLFVEG RAILRRYARL RNEETAKGEA LRALLGLARY IAKVDEGH 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.756 176.870 -0.190 0.000 1.165 12 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 12 L CB 0.000 41.932 42.059 -0.211 0.000 0.961 13 P HA 0.432 nan 4.420 nan 0.000 0.278 13 P C 0.286 177.549 177.300 -0.060 0.000 1.266 13 P CA -0.583 62.472 63.100 -0.076 0.000 0.807 13 P CB 1.385 33.067 31.700 -0.029 0.000 1.094 14 S N -0.942 114.747 115.700 -0.018 0.000 2.447 14 S HA -0.001 4.469 4.470 0.000 0.000 0.233 14 S C 0.314 174.902 174.600 -0.020 0.000 1.006 14 S CA 0.872 59.062 58.200 -0.016 0.000 0.957 14 S CB -0.282 62.917 63.200 -0.001 0.000 0.773 14 S HN 0.533 nan 8.310 nan 0.000 0.507 15 D N -1.029 119.361 120.400 -0.017 0.000 2.653 15 D HA 0.274 4.914 4.640 0.000 0.000 0.258 15 D C -1.261 175.036 176.300 -0.005 0.000 1.252 15 D CA -0.516 53.477 54.000 -0.012 0.000 0.777 15 D CB 1.232 42.032 40.800 0.000 0.000 1.339 15 D HN -0.020 nan 8.370 nan 0.000 0.422 16 L N 1.138 122.361 121.223 0.000 0.000 2.292 16 L HA 0.586 4.926 4.340 0.000 0.000 0.284 16 L C 0.678 177.564 176.870 0.027 0.000 1.065 16 L CA -0.647 54.205 54.840 0.020 0.000 0.806 16 L CB 1.244 43.315 42.059 0.019 0.000 1.175 16 L HN 0.402 nan 8.230 nan 0.000 0.431 17 A N 4.403 127.247 122.820 0.040 0.000 2.371 17 A HA 0.424 4.744 4.320 0.000 0.000 0.257 17 A C 0.055 177.631 177.584 -0.014 0.000 1.089 17 A CA -0.439 51.607 52.037 0.016 0.000 0.794 17 A CB 0.265 19.277 19.000 0.019 0.000 1.029 17 A HN 0.764 nan 8.150 nan 0.000 0.488 18 R N 1.565 122.056 120.500 -0.016 0.000 2.267 18 R HA 0.391 4.731 4.340 0.000 0.000 0.319 18 R C -0.317 175.951 176.300 -0.054 0.000 1.067 18 R CA 0.071 56.158 56.100 -0.022 0.000 0.936 18 R CB 0.814 31.115 30.300 0.001 0.000 1.006 18 R HN 0.703 nan 8.270 nan 0.000 0.452 19 R N 1.161 121.596 120.500 -0.108 0.000 2.803 19 R HA 0.584 4.925 4.340 0.000 0.000 0.276 19 R C -0.974 175.327 176.300 0.003 0.000 0.978 19 R CA -0.868 55.151 56.100 -0.135 0.000 0.939 19 R CB 2.269 32.329 30.300 -0.401 0.000 1.179 19 R HN 0.571 nan 8.270 nan 0.000 0.472 20 A N 1.070 123.935 122.820 0.075 0.000 2.325 20 A HA 0.697 5.017 4.320 0.000 0.000 0.333 20 A C -0.699 177.011 177.584 0.211 0.000 1.155 20 A CA -0.444 51.720 52.037 0.212 0.000 0.814 20 A CB 1.655 20.752 19.000 0.160 0.000 1.206 20 A HN 0.560 nan 8.150 nan 0.000 0.482 21 T N 1.033 115.748 114.554 0.268 0.000 2.916 21 T HA 0.652 5.003 4.350 0.000 0.000 0.298 21 T C -0.384 174.393 174.700 0.129 0.000 1.031 21 T CA 0.039 62.242 62.100 0.173 0.000 0.993 21 T CB 1.619 70.584 68.868 0.162 0.000 1.045 21 T HN 1.210 nan 8.240 nan 0.000 0.454 22 A N 2.779 125.631 122.820 0.054 0.000 2.317 22 A HA 0.785 5.105 4.320 0.000 0.000 0.327 22 A C -0.828 176.714 177.584 -0.070 0.000 1.178 22 A CA -0.571 51.474 52.037 0.013 0.000 0.817 22 A CB 0.226 19.225 19.000 -0.002 0.000 1.189 22 A HN 0.633 nan 8.150 nan 0.000 0.489 23 I N 2.898 123.387 120.570 -0.136 0.000 2.328 23 I HA 0.353 4.523 4.170 0.000 0.000 0.287 23 I C -0.375 175.634 176.117 -0.180 0.000 1.012 23 I CA -0.599 60.549 61.300 -0.254 0.000 1.195 23 I CB 0.769 38.438 38.000 -0.551 0.000 1.350 23 I HN 0.450 nan 8.210 nan 0.000 0.464 24 I N 5.963 126.460 120.570 -0.122 0.000 2.382 24 I HA 0.278 4.448 4.170 0.000 0.000 0.285 24 I C 0.119 176.203 176.117 -0.055 0.000 1.007 24 I CA -0.547 60.712 61.300 -0.068 0.000 1.142 24 I CB 0.996 38.972 38.000 -0.039 0.000 1.289 24 I HN 0.409 nan 8.210 nan 0.000 0.453 25 E N 7.207 127.388 120.200 -0.031 0.000 2.152 25 E HA 0.324 4.674 4.350 0.000 0.000 0.285 25 E C -0.443 176.159 176.600 0.004 0.000 1.043 25 E CA -0.518 55.881 56.400 -0.001 0.000 0.839 25 E CB 1.263 30.989 29.700 0.043 0.000 1.069 25 E HN 0.388 nan 8.360 nan 0.000 0.399 26 M N 2.885 122.484 119.600 -0.002 0.000 2.371 26 M HA 0.231 4.711 4.480 0.000 0.000 0.301 26 M C -1.525 174.777 176.300 0.002 0.000 1.173 26 M CA -2.658 52.640 55.300 -0.002 0.000 1.020 26 M CB -0.342 32.253 32.600 -0.009 0.000 1.490 26 M HN 0.076 nan 8.290 nan 0.000 0.485 27 P HA -0.153 nan 4.420 nan 0.000 0.216 27 P C 0.107 177.408 177.300 0.001 0.000 1.153 27 P CA 1.478 64.579 63.100 0.000 0.000 0.858 27 P CB 0.196 31.892 31.700 -0.007 0.000 0.789 28 D N -1.353 119.045 120.400 -0.004 0.000 2.325 28 D HA 0.320 4.960 4.640 0.000 0.000 0.225 28 D C 1.181 177.477 176.300 -0.007 0.000 1.096 28 D CA 0.496 54.493 54.000 -0.006 0.000 0.844 28 D CB 0.384 41.177 40.800 -0.011 0.000 0.925 28 D HN 0.188 nan 8.370 nan 0.000 0.513 29 G N -0.845 107.954 108.800 -0.002 0.000 2.356 29 G HA2 0.068 4.028 3.960 0.000 0.000 0.288 29 G HA3 0.068 4.028 3.960 0.000 0.000 0.288 29 G C -1.421 173.476 174.900 -0.006 0.000 1.302 29 G CA -0.901 44.200 45.100 0.001 0.000 0.887 29 G HN -0.040 nan 8.290 nan 0.000 0.521 30 V N 0.895 120.803 119.914 -0.010 0.000 2.530 30 V HA 0.419 4.540 4.120 0.000 0.000 0.282 30 V C 0.782 176.851 176.094 -0.042 0.000 1.048 30 V CA -0.420 61.859 62.300 -0.035 0.000 0.997 30 V CB 1.214 33.006 31.823 -0.052 0.000 0.987 30 V HN 0.784 nan 8.190 nan 0.000 0.477 31 L N 8.034 129.233 121.223 -0.039 0.000 2.462 31 L HA 0.364 4.704 4.340 0.000 0.000 0.272 31 L C -0.038 176.826 176.870 -0.011 0.000 1.166 31 L CA 0.765 55.591 54.840 -0.024 0.000 0.880 31 L CB 0.765 42.814 42.059 -0.016 0.000 1.142 31 L HN 0.592 nan 8.230 nan 0.000 0.473 32 V N 1.566 121.486 119.914 0.010 0.000 3.040 32 V HA 0.969 5.089 4.120 0.000 0.000 0.312 32 V C -0.307 175.908 176.094 0.203 0.000 1.115 32 V CA -0.053 62.297 62.300 0.084 0.000 0.998 32 V CB 1.800 33.672 31.823 0.081 0.000 1.042 32 V HN 0.925 nan 8.190 nan 0.000 0.433 33 T N -0.368 114.329 114.554 0.239 0.000 2.906 33 T HA 0.922 5.272 4.350 0.000 0.000 0.295 33 T C -0.464 174.284 174.700 0.081 0.000 1.061 33 T CA -0.210 62.005 62.100 0.192 0.000 1.000 33 T CB 1.767 70.678 68.868 0.072 0.000 1.103 33 T HN 2.138 nan 8.240 nan 0.000 0.486 34 A N 1.821 124.571 122.820 -0.117 0.000 2.374 34 A HA 0.811 5.131 4.320 0.000 0.000 0.305 34 A C 0.244 177.722 177.584 -0.178 0.000 1.053 34 A CA -0.685 51.167 52.037 -0.308 0.000 0.726 34 A CB 1.339 19.854 19.000 -0.808 0.000 1.229 34 A HN 1.412 nan 8.150 nan 0.000 0.431 40 Y N 1.067 121.408 120.300 0.069 0.000 2.336 40 Y HA 0.308 4.858 4.550 0.001 0.000 0.331 40 Y C 0.859 176.807 175.900 0.080 0.000 1.211 40 Y CA 0.502 58.635 58.100 0.054 0.000 1.346 40 Y CB 0.747 39.230 38.460 0.038 0.000 1.271 40 Y HN 0.426 nan 8.280 nan 0.000 0.538 41 N N 0.662 119.486 118.700 0.207 0.000 2.610 41 N HA 0.366 5.107 4.740 0.000 0.000 0.264 41 N C -1.566 173.998 175.510 0.091 0.000 1.348 41 N CA -0.739 52.391 53.050 0.133 0.000 0.819 41 N CB 1.484 39.989 38.487 0.031 0.000 1.521 41 N HN 0.550 nan 8.380 nan 0.000 0.497 42 L N 2.158 123.412 121.223 0.052 0.000 2.485 42 L HA 0.241 4.582 4.340 0.000 0.000 0.275 42 L C -1.617 175.265 176.870 0.019 0.000 1.207 42 L CA -1.110 53.742 54.840 0.020 0.000 0.855 42 L CB 0.143 42.194 42.059 -0.014 0.000 1.114 42 L HN 0.422 nan 8.230 nan 0.000 0.485 43 P HA 0.291 nan 4.420 nan 0.000 0.269 43 P C 0.024 177.335 177.300 0.019 0.000 1.215 43 P CA 0.045 63.152 63.100 0.012 0.000 0.780 43 P CB 1.004 32.707 31.700 0.005 0.000 0.898 44 G N -0.885 107.924 108.800 0.014 0.000 2.350 44 G HA2 0.510 4.470 3.960 0.000 0.000 0.282 44 G HA3 0.510 4.470 3.960 0.000 0.000 0.282 44 G C -0.985 173.920 174.900 0.008 0.000 1.314 44 G CA 0.084 45.200 45.100 0.027 0.000 0.915 44 G HN 0.832 nan 8.290 nan 0.000 0.499 45 G N -1.162 107.643 108.800 0.008 0.000 2.340 45 G HA2 0.587 4.547 3.960 0.000 0.000 0.299 45 G HA3 0.587 4.547 3.960 0.000 0.000 0.299 45 G C -1.354 173.529 174.900 -0.029 0.000 1.291 45 G CA -0.060 45.029 45.100 -0.019 0.000 0.841 45 G HN 0.678 nan 8.290 nan 0.000 0.500 46 K N 0.165 120.543 120.400 -0.037 0.000 2.218 46 K HA 0.632 4.953 4.320 0.000 0.000 0.276 46 K C 0.463 177.048 176.600 -0.024 0.000 1.022 46 K CA -0.041 56.223 56.287 -0.038 0.000 0.946 46 K CB 1.084 33.562 32.500 -0.035 0.000 1.000 46 K HN 0.787 nan 8.250 nan 0.000 0.468 47 A N 3.919 126.728 122.820 -0.018 0.000 2.388 47 A HA 0.178 4.498 4.320 0.000 0.000 0.257 47 A C -0.494 177.083 177.584 -0.012 0.000 1.095 47 A CA -0.402 51.627 52.037 -0.012 0.000 0.791 47 A CB 0.050 19.048 19.000 -0.003 0.000 1.029 47 A HN 0.948 nan 8.150 nan 0.000 0.489 48 N N 0.538 119.231 118.700 -0.013 0.000 2.483 48 N HA 0.295 5.036 4.740 0.000 0.000 0.269 48 N C -0.111 175.394 175.510 -0.008 0.000 1.209 48 N CA -0.504 52.539 53.050 -0.011 0.000 0.969 48 N CB 0.519 38.998 38.487 -0.012 0.000 1.173 48 N HN 0.647 nan 8.380 nan 0.000 0.475 49 R N 0.429 120.925 120.500 -0.006 0.000 2.638 49 R HA 0.026 4.367 4.340 0.000 0.000 0.268 49 R C 1.158 177.454 176.300 -0.006 0.000 1.006 49 R CA 1.060 57.157 56.100 -0.005 0.000 1.088 49 R CB -0.022 30.275 30.300 -0.004 0.000 0.950 49 R HN 0.948 nan 8.270 nan 0.000 0.419 50 G N 1.339 110.136 108.800 -0.006 0.000 2.184 50 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 50 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 50 G C 0.030 174.925 174.900 -0.009 0.000 0.975 50 G CA 0.458 45.554 45.100 -0.007 0.000 0.642 50 G HN 0.622 nan 8.290 nan 0.000 0.536 51 E N 0.403 120.597 120.200 -0.009 0.000 2.165 51 E HA 0.584 4.934 4.350 0.000 0.000 0.266 51 E C 0.722 177.316 176.600 -0.010 0.000 0.889 51 E CA -0.904 55.489 56.400 -0.012 0.000 0.756 51 E CB 0.618 30.309 29.700 -0.015 0.000 1.131 51 E HN 0.306 nan 8.360 nan 0.000 0.411 52 L N 4.107 125.323 121.223 -0.012 0.000 2.483 52 L HA 0.146 4.486 4.340 0.000 0.000 0.275 52 L C 1.861 178.730 176.870 -0.001 0.000 1.220 52 L CA 0.049 54.887 54.840 -0.005 0.000 0.833 52 L CB 0.378 42.432 42.059 -0.009 0.000 1.102 52 L HN 0.665 nan 8.230 nan 0.000 0.490 53 R N 0.484 121.004 120.500 0.033 0.000 2.127 53 R HA -0.157 4.183 4.340 0.000 0.000 0.238 53 R C 2.277 178.563 176.300 -0.023 0.000 1.134 53 R CA 1.604 57.743 56.100 0.066 0.000 0.975 53 R CB -0.193 30.213 30.300 0.176 0.000 0.865 53 R HN 0.866 nan 8.270 nan 0.000 0.447 54 S N 0.179 115.842 115.700 -0.063 0.000 2.428 54 S HA -0.139 4.331 4.470 0.000 0.000 0.230 54 S C 1.828 176.301 174.600 -0.212 0.000 1.014 54 S CA 0.632 58.652 58.200 -0.300 0.000 0.957 54 S CB -0.055 63.044 63.200 -0.169 0.000 0.784 54 S HN 0.345 nan 8.310 nan 0.000 0.499 55 Q N 1.206 120.942 119.800 -0.107 0.000 2.049 55 Q HA 0.130 4.471 4.340 0.000 0.000 0.198 55 Q C 2.630 178.582 176.000 -0.080 0.000 0.971 55 Q CA 1.258 57.012 55.803 -0.082 0.000 0.833 55 Q CB -0.505 28.203 28.738 -0.049 0.000 0.896 55 Q HN 0.727 nan 8.270 nan 0.000 0.434 56 A N 0.835 123.616 122.820 -0.065 0.000 1.933 56 A HA -0.187 4.133 4.320 0.000 0.000 0.218 56 A C 2.014 179.557 177.584 -0.069 0.000 1.175 56 A CA 1.052 53.059 52.037 -0.051 0.000 0.628 56 A CB -0.580 18.403 19.000 -0.028 0.000 0.814 56 A HN 0.318 nan 8.150 nan 0.000 0.444 57 L N 0.123 121.275 121.223 -0.119 0.000 2.012 57 L HA -0.144 4.197 4.340 0.000 0.000 0.210 57 L C 2.291 179.091 176.870 -0.116 0.000 1.073 57 L CA 1.828 56.584 54.840 -0.139 0.000 0.748 57 L CB -0.588 41.281 42.059 -0.316 0.000 0.891 57 L HN 0.464 nan 8.230 nan 0.000 0.431 58 I N -0.859 119.634 120.570 -0.130 0.000 2.208 58 I HA -0.331 3.839 4.170 0.000 0.000 0.245 58 I C 2.716 178.797 176.117 -0.060 0.000 1.097 58 I CA 1.581 62.826 61.300 -0.091 0.000 1.363 58 I CB -0.448 37.500 38.000 -0.087 0.000 1.051 58 I HN 0.313 nan 8.210 nan 0.000 0.413 59 R N 1.144 121.611 120.500 -0.055 0.000 2.080 59 R HA -0.191 4.150 4.340 0.000 0.000 0.236 59 R C 2.172 178.451 176.300 -0.034 0.000 1.137 59 R CA 1.697 57.774 56.100 -0.040 0.000 0.943 59 R CB -0.152 30.126 30.300 -0.036 0.000 0.846 59 R HN 0.340 nan 8.270 nan 0.000 0.431 60 E N 0.370 120.548 120.200 -0.036 0.000 2.107 60 E HA -0.149 4.201 4.350 0.000 0.000 0.191 60 E C 2.094 178.679 176.600 -0.024 0.000 0.982 60 E CA 0.801 57.184 56.400 -0.028 0.000 0.809 60 E CB -0.028 29.657 29.700 -0.024 0.000 0.756 60 E HN 0.352 nan 8.360 nan 0.000 0.459 61 I N 1.193 121.745 120.570 -0.030 0.000 2.208 61 I HA -0.248 3.923 4.170 0.000 0.000 0.245 61 I C 2.533 178.638 176.117 -0.021 0.000 1.097 61 I CA 1.154 62.440 61.300 -0.024 0.000 1.363 61 I CB -1.075 36.906 38.000 -0.031 0.000 1.051 61 I HN 0.078 nan 8.210 nan 0.000 0.413 62 R N 0.484 120.970 120.500 -0.024 0.000 2.080 62 R HA -0.204 4.136 4.340 0.000 0.000 0.236 62 R C 2.326 178.617 176.300 -0.016 0.000 1.137 62 R CA 1.595 57.683 56.100 -0.019 0.000 0.943 62 R CB -0.203 30.085 30.300 -0.021 0.000 0.846 62 R HN 0.282 nan 8.270 nan 0.000 0.431 63 E N 0.711 120.901 120.200 -0.018 0.000 2.070 63 E HA -0.239 4.112 4.350 0.000 0.000 0.197 63 E C 1.659 178.251 176.600 -0.013 0.000 1.004 63 E CA 1.896 58.286 56.400 -0.016 0.000 0.805 63 E CB 0.035 29.724 29.700 -0.018 0.000 0.744 63 E HN 0.508 nan 8.360 nan 0.000 0.451 64 E N -1.126 119.066 120.200 -0.013 0.000 2.158 64 E HA -0.072 4.279 4.350 0.000 0.000 0.191 64 E C 1.811 178.409 176.600 -0.003 0.000 0.982 64 E CA 1.489 57.883 56.400 -0.009 0.000 0.823 64 E CB 0.168 29.863 29.700 -0.008 0.000 0.766 64 E HN 0.333 nan 8.360 nan 0.000 0.468 65 T N -4.673 109.879 114.554 -0.004 0.000 2.986 65 T HA 0.337 4.687 4.350 0.000 0.000 0.264 65 T C 1.538 176.236 174.700 -0.002 0.000 0.964 65 T CA 0.385 62.485 62.100 -0.000 0.000 0.895 65 T CB 1.026 69.894 68.868 0.001 0.000 1.163 65 T HN 0.232 nan 8.240 nan 0.000 0.517 66 G N 1.790 110.587 108.800 -0.006 0.000 2.205 66 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 66 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 66 G C 0.007 174.902 174.900 -0.007 0.000 0.980 66 G CA 0.277 45.373 45.100 -0.006 0.000 0.632 66 G HN 0.664 nan 8.290 nan 0.000 0.533 67 L N 0.593 121.811 121.223 -0.008 0.000 2.426 67 L HA 0.416 4.756 4.340 0.000 0.000 0.271 67 L C 1.037 177.899 176.870 -0.014 0.000 1.169 67 L CA -0.221 54.614 54.840 -0.009 0.000 0.836 67 L CB 0.573 42.626 42.059 -0.010 0.000 1.112 67 L HN 0.149 nan 8.230 nan 0.000 0.465 68 R N 4.129 124.622 120.500 -0.012 0.000 2.239 68 R HA 0.449 4.790 4.340 0.000 0.000 0.332 68 R C -0.749 175.542 176.300 -0.016 0.000 0.988 68 R CA -0.495 55.596 56.100 -0.015 0.000 0.859 68 R CB 0.866 31.160 30.300 -0.011 0.000 1.148 68 R HN 0.505 nan 8.270 nan 0.000 0.482 69 I N 2.663 123.219 120.570 -0.024 0.000 2.533 69 I HA -0.028 4.143 4.170 0.000 0.000 0.284 69 I C 0.960 177.064 176.117 -0.021 0.000 1.109 69 I CA 0.294 61.578 61.300 -0.026 0.000 1.412 69 I CB 0.591 38.564 38.000 -0.045 0.000 1.396 69 I HN 0.618 nan 8.210 nan 0.000 0.543 70 N N 3.506 122.200 118.700 -0.009 0.000 2.171 70 N HA 0.152 4.892 4.740 0.000 0.000 0.212 70 N C -0.643 174.869 175.510 0.002 0.000 1.184 70 N CA 0.111 53.158 53.050 -0.004 0.000 0.888 70 N CB 0.915 39.404 38.487 0.003 0.000 1.038 70 N HN 0.479 nan 8.380 nan 0.000 0.517 71 S N 0.903 116.606 115.700 0.005 0.000 2.546 71 S HA 0.637 5.107 4.470 0.000 0.000 0.272 71 S C -0.683 173.929 174.600 0.020 0.000 1.140 71 S CA -0.755 57.455 58.200 0.017 0.000 0.920 71 S CB 2.230 65.447 63.200 0.028 0.000 1.083 71 S HN 0.159 nan 8.310 nan 0.000 0.476 72 M N 1.710 121.333 119.600 0.038 0.000 2.470 72 M HA 0.759 5.239 4.480 0.000 0.000 0.285 72 M C -2.052 174.327 176.300 0.131 0.000 1.213 72 M CA -1.043 54.299 55.300 0.070 0.000 0.901 72 M CB 1.769 34.376 32.600 0.011 0.000 1.718 72 M HN 0.449 nan 8.290 nan 0.000 0.469 73 L N 2.750 124.076 121.223 0.171 0.000 2.372 73 L HA 0.514 4.855 4.340 0.000 0.000 0.274 73 L C -1.468 175.522 176.870 0.200 0.000 0.988 73 L CA -0.358 54.586 54.840 0.173 0.000 0.833 73 L CB 1.484 43.605 42.059 0.104 0.000 1.236 73 L HN 0.709 nan 8.230 nan 0.000 0.410 74 Y N 5.137 125.515 120.300 0.130 0.000 2.650 74 Y HA 0.170 4.721 4.550 0.000 0.000 0.331 74 Y C 0.181 176.001 175.900 -0.133 0.000 1.165 74 Y CA 0.341 58.370 58.100 -0.119 0.000 1.473 74 Y CB 0.609 39.015 38.460 -0.090 0.000 1.224 74 Y HN 0.774 nan 8.280 nan 0.000 0.533 75 L N 6.287 126.944 121.223 -0.942 0.000 2.262 75 L HA 0.242 4.583 4.340 0.000 0.000 0.197 75 L C -0.467 175.918 176.870 -0.809 0.000 1.073 75 L CA 0.220 54.647 54.840 -0.688 0.000 0.800 75 L CB -0.119 41.633 42.059 -0.512 0.000 0.987 75 L HN 0.659 nan 8.230 nan 0.000 0.470 76 F N -3.502 115.877 119.950 -0.952 0.000 2.900 76 F HA 0.476 5.003 4.527 0.000 0.000 0.321 76 F C -1.849 173.880 175.800 -0.118 0.000 1.160 76 F CA -1.610 56.096 58.000 -0.490 0.000 0.890 76 F CB 0.435 39.326 39.000 -0.181 0.000 1.334 76 F HN -0.301 nan 8.300 nan 0.000 0.459 77 D N -0.152 120.492 120.400 0.406 0.000 2.193 77 D HA 0.325 4.966 4.640 0.000 0.000 0.249 77 D C -1.395 175.185 176.300 0.467 0.000 1.034 77 D CA 0.012 54.233 54.000 0.368 0.000 0.902 77 D CB 1.646 42.613 40.800 0.278 0.000 1.182 77 D HN 0.773 nan 8.370 nan 0.000 0.436 78 H N 0.808 120.063 119.070 0.309 0.000 2.906 78 H HA 0.441 4.997 4.556 0.001 0.000 0.324 78 H C -0.796 174.683 175.328 0.252 0.000 0.973 78 H CA -0.715 55.489 56.048 0.260 0.000 1.321 78 H CB 0.441 30.337 29.762 0.224 0.000 1.535 78 H HN 0.374 nan 8.280 nan 0.000 0.518 79 I N 2.685 123.181 120.570 -0.124 0.000 2.498 79 I HA 0.701 4.872 4.170 0.000 0.000 0.301 79 I C -0.252 175.804 176.117 -0.101 0.000 0.984 79 I CA -0.544 60.747 61.300 -0.014 0.000 1.204 79 I CB 1.993 39.998 38.000 0.009 0.000 1.362 79 I HN 0.655 nan 8.210 nan 0.000 0.471 80 T N 0.896 115.504 114.554 0.090 0.000 2.724 80 T HA 0.596 4.947 4.350 0.000 0.000 0.274 80 T C -2.268 172.495 174.700 0.104 0.000 0.984 80 T CA -1.637 60.538 62.100 0.126 0.000 1.024 80 T CB 1.371 70.419 68.868 0.300 0.000 1.320 80 T HN 0.429 nan 8.240 nan 0.000 0.555 81 P HA 0.224 nan 4.420 nan 0.000 0.223 81 P C 0.407 177.547 177.300 -0.266 0.000 1.151 81 P CA 0.750 63.800 63.100 -0.084 0.000 0.787 81 P CB -0.055 31.585 31.700 -0.099 0.000 0.788 82 F N -2.465 117.530 119.950 0.075 0.000 2.680 82 F HA 0.212 4.740 4.527 0.000 0.000 0.290 82 F C 0.860 176.684 175.800 0.041 0.000 1.114 82 F CA 0.073 58.107 58.000 0.057 0.000 1.333 82 F CB 0.237 39.276 39.000 0.065 0.000 1.091 82 F HN -0.248 nan 8.300 nan 0.000 0.606 83 N N 0.121 118.958 118.700 0.227 0.000 2.229 83 N HA 0.578 5.318 4.740 0.000 0.000 0.298 83 N C -1.109 174.463 175.510 0.104 0.000 1.114 83 N CA -0.355 52.758 53.050 0.106 0.000 0.776 83 N CB 2.106 40.610 38.487 0.030 0.000 1.501 83 N HN -0.103 nan 8.380 nan 0.000 0.474 84 A N 1.846 124.684 122.820 0.030 0.000 2.277 84 A HA 0.374 4.695 4.320 0.000 0.000 0.318 84 A C -0.639 176.986 177.584 0.069 0.000 1.339 84 A CA -0.583 51.506 52.037 0.086 0.000 0.875 84 A CB 0.023 19.061 19.000 0.063 0.000 1.158 84 A HN 0.620 nan 8.150 nan 0.000 0.514 85 H N 1.872 121.038 119.070 0.161 0.000 2.502 85 H HA 0.255 4.811 4.556 0.000 0.000 0.327 85 H C -0.376 175.035 175.328 0.139 0.000 1.099 85 H CA 0.001 56.143 56.048 0.158 0.000 1.323 85 H CB 1.458 31.338 29.762 0.196 0.000 1.450 85 H HN 0.563 nan 8.280 nan 0.000 0.502 86 K N 2.213 122.743 120.400 0.216 0.000 2.156 86 K HA 0.374 4.694 4.320 0.000 0.000 0.271 86 K C -0.727 175.812 176.600 -0.102 0.000 0.995 86 K CA -0.667 55.673 56.287 0.089 0.000 0.890 86 K CB 1.876 34.410 32.500 0.057 0.000 1.073 86 K HN 0.213 nan 8.250 nan 0.000 0.454 87 V N 4.198 123.851 119.914 -0.434 0.000 2.459 87 V HA 0.389 4.510 4.120 0.000 0.000 0.295 87 V C -1.113 174.539 176.094 -0.735 0.000 1.029 87 V CA -0.791 61.183 62.300 -0.544 0.000 0.874 87 V CB 0.647 31.902 31.823 -0.947 0.000 0.985 87 V HN 0.608 nan 8.190 nan 0.000 0.438 88 Y N 3.729 123.906 120.300 -0.204 0.000 2.477 88 Y HA 0.614 5.164 4.550 0.000 0.000 0.347 88 Y C -0.337 175.476 175.900 -0.145 0.000 0.981 88 Y CA -1.002 57.020 58.100 -0.129 0.000 1.033 88 Y CB 1.980 40.425 38.460 -0.026 0.000 1.245 88 Y HN 0.521 nan 8.280 nan 0.000 0.455 89 L N 3.639 124.887 121.223 0.041 0.000 2.281 89 L HA 0.597 4.938 4.340 0.000 0.000 0.285 89 L C -1.025 175.873 176.870 0.047 0.000 1.074 89 L CA -0.219 54.623 54.840 0.002 0.000 0.817 89 L CB -0.147 41.945 42.059 0.055 0.000 1.168 89 L HN 0.787 nan 8.230 nan 0.000 0.434 90 C N 5.584 124.891 119.300 0.012 0.000 2.456 90 C HA 0.613 5.073 4.460 0.000 0.000 0.325 90 C C 0.063 175.057 174.990 0.007 0.000 1.217 90 C CA -1.158 57.867 59.018 0.012 0.000 1.687 90 C CB 1.025 28.759 27.740 -0.009 0.000 2.270 90 C HN 0.684 nan 8.230 nan 0.000 0.499 91 I N 2.496 123.074 120.570 0.013 0.000 2.404 91 I HA 0.702 4.872 4.170 0.000 0.000 0.293 91 I C 0.257 176.378 176.117 0.006 0.000 0.992 91 I CA -0.032 61.277 61.300 0.014 0.000 1.149 91 I CB 1.258 39.274 38.000 0.026 0.000 1.315 91 I HN 0.803 nan 8.210 nan 0.000 0.446 92 A N 3.802 126.625 122.820 0.003 0.000 2.515 92 A HA 0.763 5.083 4.320 0.000 0.000 0.296 92 A C -0.144 177.443 177.584 0.004 0.000 1.094 92 A CA -0.326 51.712 52.037 0.001 0.000 0.718 92 A CB 1.762 20.759 19.000 -0.005 0.000 1.307 92 A HN 0.721 nan 8.150 nan 0.000 0.408 93 Q N -0.057 119.746 119.800 0.005 0.000 2.186 93 Q HA 0.524 4.865 4.340 0.000 0.000 0.241 93 Q C 0.530 176.531 176.000 0.002 0.000 0.849 93 Q CA 0.396 56.202 55.803 0.005 0.000 1.053 93 Q CB 0.402 29.146 28.738 0.010 0.000 1.146 93 Q HN 1.871 nan 8.270 nan 0.000 0.475 94 G N -0.613 108.187 108.800 -0.000 0.000 2.887 94 G HA2 0.558 4.518 3.960 0.000 0.000 0.277 94 G HA3 0.558 4.518 3.960 0.000 0.000 0.277 94 G C -0.631 174.267 174.900 -0.002 0.000 1.346 94 G CA -0.402 44.698 45.100 -0.001 0.000 1.058 94 G HN 0.179 nan 8.290 nan 0.000 0.535 95 Q N 0.914 120.713 119.800 -0.002 0.000 2.293 95 Q HA 0.381 4.721 4.340 0.000 0.000 0.261 95 Q C -2.206 173.794 176.000 -0.000 0.000 0.960 95 Q CA -1.705 54.097 55.803 -0.002 0.000 0.882 95 Q CB 1.918 30.656 28.738 -0.001 0.000 1.275 95 Q HN 0.358 nan 8.270 nan 0.000 0.445 96 P HA 0.379 nan 4.420 nan 0.000 0.274 96 P C -0.770 176.534 177.300 0.006 0.000 1.237 96 P CA -0.164 62.938 63.100 0.003 0.000 0.793 96 P CB 0.531 32.233 31.700 0.004 0.000 0.977 97 K N 1.010 121.415 120.400 0.008 0.000 2.546 97 K HA 0.557 4.878 4.320 0.000 0.000 0.264 97 K C -3.100 173.507 176.600 0.012 0.000 0.937 97 K CA -1.710 54.584 56.287 0.010 0.000 0.833 97 K CB 0.484 32.988 32.500 0.006 0.000 1.378 97 K HN 0.360 nan 8.250 nan 0.000 0.432 98 P HA 0.212 nan 4.420 nan 0.000 0.268 98 P C -0.897 176.406 177.300 0.004 0.000 1.204 98 P CA 0.181 63.289 63.100 0.013 0.000 0.768 98 P CB 0.860 32.570 31.700 0.016 0.000 0.842 99 Q N 2.349 122.149 119.800 -0.000 0.000 2.391 99 Q HA 0.252 4.592 4.340 0.000 0.000 0.279 99 Q C -0.081 175.914 176.000 -0.008 0.000 1.028 99 Q CA -0.656 55.144 55.803 -0.004 0.000 0.836 99 Q CB 1.581 30.317 28.738 -0.004 0.000 1.414 99 Q HN 0.342 nan 8.270 nan 0.000 0.397 100 N N -0.049 118.645 118.700 -0.010 0.000 1.156 100 N HA -0.369 4.371 4.740 0.000 0.000 0.125 100 N C 0.691 176.191 175.510 -0.016 0.000 0.726 100 N CA 1.985 55.028 53.050 -0.013 0.000 0.887 100 N CB -0.991 37.488 38.487 -0.014 0.000 1.163 100 N HN 0.814 nan 8.380 nan 0.000 0.564 101 E N 1.090 121.279 120.200 -0.019 0.000 2.516 101 E HA 0.103 4.453 4.350 0.000 0.000 0.199 101 E C 0.816 177.398 176.600 -0.029 0.000 1.069 101 E CA 0.757 57.142 56.400 -0.025 0.000 0.876 101 E CB -0.224 29.459 29.700 -0.028 0.000 0.843 101 E HN 0.364 nan 8.360 nan 0.000 0.530 102 I N 1.269 121.826 120.570 -0.022 0.000 2.337 102 I HA 0.369 4.540 4.170 0.000 0.000 0.291 102 I C 1.558 177.664 176.117 -0.019 0.000 1.046 102 I CA 0.377 61.664 61.300 -0.022 0.000 1.324 102 I CB 0.438 38.433 38.000 -0.008 0.000 1.409 102 I HN 0.389 nan 8.210 nan 0.000 0.494 103 E N 5.645 125.826 120.200 -0.032 0.000 2.162 103 E HA 0.291 4.641 4.350 0.000 0.000 0.193 103 E C 1.277 177.871 176.600 -0.010 0.000 0.953 103 E CA 0.907 57.291 56.400 -0.026 0.000 0.849 103 E CB 0.276 29.951 29.700 -0.041 0.000 0.810 103 E HN 0.692 nan 8.360 nan 0.000 0.470 104 R N -0.032 120.458 120.500 -0.017 0.000 2.744 104 R HA 0.835 5.175 4.340 0.000 0.000 0.279 104 R C -0.318 176.075 176.300 0.155 0.000 0.977 104 R CA -0.147 55.984 56.100 0.052 0.000 0.906 104 R CB 0.464 30.786 30.300 0.036 0.000 1.197 104 R HN 0.933 nan 8.270 nan 0.000 0.463 105 I N -2.000 118.696 120.570 0.210 0.000 2.934 105 I HA 0.993 5.163 4.170 0.000 0.000 0.306 105 I C -0.166 176.048 176.117 0.162 0.000 1.110 105 I CA -1.100 60.335 61.300 0.225 0.000 1.019 105 I CB 2.519 40.578 38.000 0.098 0.000 1.227 105 I HN 1.046 nan 8.210 nan 0.000 0.434 106 A N 4.565 127.396 122.820 0.018 0.000 2.515 106 A HA 0.856 5.177 4.320 0.000 0.000 0.299 106 A C -1.838 175.660 177.584 -0.143 0.000 1.179 106 A CA -0.807 51.138 52.037 -0.154 0.000 0.656 106 A CB 1.565 20.294 19.000 -0.452 0.000 1.306 106 A HN 0.735 nan 8.150 nan 0.000 0.459 107 L N 0.248 121.382 121.223 -0.148 0.000 2.386 107 L HA 0.663 5.003 4.340 0.000 0.000 0.271 107 L C -1.160 175.648 176.870 -0.104 0.000 0.993 107 L CA -1.029 53.755 54.840 -0.095 0.000 0.819 107 L CB 1.992 44.016 42.059 -0.057 0.000 1.294 107 L HN 0.426 nan 8.230 nan 0.000 0.414 108 V N 1.683 121.554 119.914 -0.072 0.000 2.417 108 V HA 0.414 4.534 4.120 0.000 0.000 0.291 108 V C 0.907 176.991 176.094 -0.017 0.000 1.024 108 V CA 0.238 62.506 62.300 -0.054 0.000 0.861 108 V CB 1.494 33.291 31.823 -0.042 0.000 0.985 108 V HN 1.049 nan 8.190 nan 0.000 0.436 109 S N 3.132 118.825 115.700 -0.012 0.000 2.503 109 S HA 0.387 4.858 4.470 0.000 0.000 0.215 109 S C 0.747 175.359 174.600 0.020 0.000 1.003 109 S CA 0.691 58.894 58.200 0.006 0.000 0.910 109 S CB 0.214 63.412 63.200 -0.002 0.000 0.790 109 S HN 0.962 nan 8.310 nan 0.000 0.514 110 S N -0.758 114.953 115.700 0.017 0.000 2.552 110 S HA 0.603 5.074 4.470 0.000 0.000 0.272 110 S C -3.167 171.448 174.600 0.025 0.000 1.150 110 S CA -0.718 57.498 58.200 0.026 0.000 0.849 110 S CB 1.253 64.461 63.200 0.013 0.000 1.113 110 S HN -0.119 nan 8.310 nan 0.000 0.458 111 P HA 0.135 nan 4.420 nan 0.000 0.230 111 P C -0.010 177.300 177.300 0.016 0.000 1.158 111 P CA 0.774 63.893 63.100 0.031 0.000 0.769 111 P CB -0.056 31.666 31.700 0.036 0.000 0.807 112 D N -1.421 118.986 120.400 0.010 0.000 2.427 112 D HA 0.020 4.660 4.640 0.000 0.000 0.224 112 D C 0.576 176.877 176.300 0.002 0.000 1.157 112 D CA 0.300 54.302 54.000 0.005 0.000 0.828 112 D CB -0.171 40.630 40.800 0.002 0.000 0.974 112 D HN 0.083 nan 8.370 nan 0.000 0.498 113 T N 0.358 114.914 114.554 0.002 0.000 2.906 113 T HA -0.081 4.269 4.350 0.000 0.000 0.320 113 T C 1.115 175.813 174.700 -0.002 0.000 1.088 113 T CA -0.004 62.093 62.100 -0.005 0.000 1.120 113 T CB 0.961 69.821 68.868 -0.014 0.000 1.000 113 T HN -0.104 nan 8.240 nan 0.000 0.550 114 D N 2.071 122.468 120.400 -0.005 0.000 2.269 114 D HA -0.002 4.638 4.640 0.000 0.000 0.208 114 D C 1.101 177.407 176.300 0.009 0.000 0.963 114 D CA 0.494 54.494 54.000 0.001 0.000 0.864 114 D CB -0.252 40.548 40.800 -0.001 0.000 0.936 114 D HN 0.654 nan 8.370 nan 0.000 0.505 115 M N 1.051 120.651 119.600 -0.000 0.000 2.250 115 M HA -0.059 4.421 4.480 0.000 0.000 0.325 115 M C -0.122 176.212 176.300 0.057 0.000 1.084 115 M CA 0.160 55.468 55.300 0.013 0.000 1.161 115 M CB 0.749 33.314 32.600 -0.058 0.000 1.481 115 M HN -0.343 nan 8.290 nan 0.000 0.449 116 D N 5.075 125.543 120.400 0.114 0.000 2.508 116 D HA 0.256 4.896 4.640 0.000 0.000 0.224 116 D C -0.885 175.512 176.300 0.162 0.000 1.171 116 D CA 0.086 54.156 54.000 0.117 0.000 1.006 116 D CB -0.408 40.463 40.800 0.117 0.000 1.073 116 D HN 0.521 nan 8.370 nan 0.000 0.513 117 L N 2.868 124.163 121.223 0.120 0.000 2.350 117 L HA 0.283 4.624 4.340 0.000 0.000 0.275 117 L C 0.847 177.800 176.870 0.138 0.000 1.099 117 L CA -1.098 53.833 54.840 0.151 0.000 0.808 117 L CB 0.736 42.858 42.059 0.105 0.000 1.149 117 L HN 0.219 nan 8.230 nan 0.000 0.442 118 F N 1.767 121.752 119.950 0.058 0.000 2.629 118 F HA -0.080 4.447 4.527 0.000 0.000 0.369 118 F C 1.220 177.039 175.800 0.033 0.000 1.125 118 F CA 0.582 58.606 58.000 0.040 0.000 1.330 118 F CB 0.843 39.865 39.000 0.037 0.000 1.071 118 F HN 0.273 nan 8.300 nan 0.000 0.595 119 V N 5.078 124.606 119.914 -0.643 0.000 2.252 119 V HA -0.276 3.844 4.120 0.000 0.000 0.249 119 V C 2.000 178.059 176.094 -0.058 0.000 1.056 119 V CA 2.610 64.715 62.300 -0.324 0.000 1.022 119 V CB -0.344 31.239 31.823 -0.400 0.000 0.641 119 V HN 0.883 nan 8.190 nan 0.000 0.445 120 E N 0.547 120.812 120.200 0.109 0.000 2.118 120 E HA -0.138 4.212 4.350 0.000 0.000 0.195 120 E C 2.238 178.869 176.600 0.052 0.000 0.992 120 E CA 1.449 57.983 56.400 0.223 0.000 0.804 120 E CB -1.133 28.824 29.700 0.428 0.000 0.741 120 E HN 0.741 nan 8.360 nan 0.000 0.458 121 G N 1.400 110.326 108.800 0.210 0.000 2.446 121 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 121 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 121 G C 1.734 176.653 174.900 0.031 0.000 1.168 121 G CA 0.937 46.089 45.100 0.087 0.000 0.771 121 G HN 0.227 nan 8.290 nan 0.000 0.551 122 R N 0.415 120.943 120.500 0.046 0.000 2.075 122 R HA 0.047 4.388 4.340 0.000 0.000 0.232 122 R C 2.931 179.235 176.300 0.008 0.000 1.126 122 R CA 1.325 57.438 56.100 0.023 0.000 0.963 122 R CB -0.344 29.964 30.300 0.014 0.000 0.858 122 R HN 0.308 nan 8.270 nan 0.000 0.435 123 A N 0.927 123.744 122.820 -0.006 0.000 1.908 123 A HA -0.161 4.160 4.320 0.000 0.000 0.218 123 A C 2.110 179.667 177.584 -0.044 0.000 1.181 123 A CA 1.408 53.448 52.037 0.005 0.000 0.627 123 A CB -0.475 18.579 19.000 0.090 0.000 0.818 123 A HN 0.343 nan 8.150 nan 0.000 0.445 124 I N -0.479 119.998 120.570 -0.156 0.000 2.252 124 I HA -0.225 3.946 4.170 0.000 0.000 0.245 124 I C 2.290 178.486 176.117 0.132 0.000 1.102 124 I CA 0.937 62.204 61.300 -0.055 0.000 1.385 124 I CB -0.226 37.667 38.000 -0.179 0.000 1.064 124 I HN 0.283 nan 8.210 nan 0.000 0.414 125 L N 0.047 121.317 121.223 0.078 0.000 2.141 125 L HA -0.168 4.172 4.340 0.000 0.000 0.209 125 L C 2.740 179.703 176.870 0.155 0.000 1.094 125 L CA 1.111 56.038 54.840 0.144 0.000 0.763 125 L CB -0.514 41.596 42.059 0.085 0.000 0.908 125 L HN 0.193 nan 8.230 nan 0.000 0.437 126 R N -0.218 120.326 120.500 0.074 0.000 2.081 126 R HA -0.184 4.156 4.340 0.000 0.000 0.235 126 R C 2.380 178.685 176.300 0.008 0.000 1.131 126 R CA 1.385 57.505 56.100 0.034 0.000 0.960 126 R CB -0.301 30.003 30.300 0.007 0.000 0.856 126 R HN 0.272 nan 8.270 nan 0.000 0.436 127 R N -0.074 120.415 120.500 -0.019 0.000 2.075 127 R HA -0.184 4.156 4.340 0.000 0.000 0.232 127 R C 2.223 178.498 176.300 -0.041 0.000 1.126 127 R CA 1.390 57.389 56.100 -0.169 0.000 0.963 127 R CB -0.389 29.608 30.300 -0.505 0.000 0.858 127 R HN 0.213 nan 8.270 nan 0.000 0.435 128 Y N 0.561 120.918 120.300 0.095 0.000 2.181 128 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 128 Y C 1.972 177.914 175.900 0.070 0.000 1.146 128 Y CA 1.390 59.604 58.100 0.191 0.000 1.164 128 Y CB -0.575 37.993 38.460 0.179 0.000 0.982 128 Y HN 0.162 nan 8.280 nan 0.000 0.515 129 A N 0.705 123.487 122.820 -0.064 0.000 1.908 129 A HA -0.210 4.110 4.320 0.000 0.000 0.218 129 A C 2.372 179.846 177.584 -0.184 0.000 1.181 129 A CA 1.892 53.827 52.037 -0.170 0.000 0.627 129 A CB -0.696 18.286 19.000 -0.029 0.000 0.818 129 A HN 0.545 nan 8.150 nan 0.000 0.445 130 R N -1.409 119.016 120.500 -0.126 0.000 2.070 130 R HA -0.115 4.226 4.340 0.000 0.000 0.233 130 R C 2.138 178.358 176.300 -0.133 0.000 1.137 130 R CA 1.510 57.541 56.100 -0.115 0.000 0.945 130 R CB -0.557 29.680 30.300 -0.105 0.000 0.845 130 R HN 0.469 nan 8.270 nan 0.000 0.430 131 L N 1.329 122.468 121.223 -0.139 0.000 2.042 131 L HA -0.182 4.158 4.340 0.000 0.000 0.210 131 L C 2.304 179.085 176.870 -0.149 0.000 1.076 131 L CA 1.703 56.482 54.840 -0.102 0.000 0.749 131 L CB -0.501 41.558 42.059 0.001 0.000 0.893 131 L HN 0.057 nan 8.230 nan 0.000 0.432 132 R N -0.712 119.609 120.500 -0.299 0.000 2.139 132 R HA -0.185 4.155 4.340 0.000 0.000 0.243 132 R C 1.282 177.490 176.300 -0.153 0.000 1.145 132 R CA 1.659 57.582 56.100 -0.296 0.000 0.976 132 R CB -0.111 29.896 30.300 -0.489 0.000 0.866 132 R HN 0.490 nan 8.270 nan 0.000 0.449 133 N N 0.317 118.940 118.700 -0.129 0.000 2.299 133 N HA 0.000 4.741 4.740 0.000 0.000 0.187 133 N C -0.515 174.960 175.510 -0.060 0.000 1.099 133 N CA 0.272 53.273 53.050 -0.082 0.000 0.867 133 N CB 0.431 38.874 38.487 -0.074 0.000 0.974 133 N HN 0.273 nan 8.380 nan 0.000 0.477 134 E N 1.393 121.556 120.200 -0.061 0.000 2.384 134 E HA -0.030 4.321 4.350 0.000 0.000 0.266 134 E C 0.276 176.859 176.600 -0.029 0.000 1.012 134 E CA -0.004 56.370 56.400 -0.043 0.000 0.901 134 E CB 0.560 30.235 29.700 -0.041 0.000 0.967 134 E HN 0.290 nan 8.360 nan 0.000 0.435 135 E N 2.825 123.012 120.200 -0.022 0.000 1.892 135 E HA 0.076 4.427 4.350 0.000 0.000 0.271 135 E C -0.724 175.870 176.600 -0.009 0.000 1.146 135 E CA -0.340 56.052 56.400 -0.015 0.000 1.096 135 E CB 0.063 29.755 29.700 -0.013 0.000 1.155 135 E HN 0.419 nan 8.360 nan 0.000 0.458 136 T N -2.132 112.418 114.554 -0.006 0.000 2.841 136 T HA 0.562 4.913 4.350 0.000 0.000 0.296 136 T C 0.976 175.680 174.700 0.007 0.000 1.166 136 T CA -0.346 61.754 62.100 0.001 0.000 1.007 136 T CB 1.425 70.294 68.868 0.002 0.000 1.253 136 T HN 0.133 nan 8.240 nan 0.000 0.511 137 A N 0.682 123.510 122.820 0.013 0.000 1.940 137 A HA -0.044 4.276 4.320 0.000 0.000 0.219 137 A C 2.223 179.821 177.584 0.023 0.000 1.176 137 A CA 2.144 54.193 52.037 0.018 0.000 0.631 137 A CB -0.927 18.087 19.000 0.023 0.000 0.814 137 A HN 0.954 nan 8.150 nan 0.000 0.446 138 K N -0.662 119.753 120.400 0.026 0.000 2.025 138 K HA -0.074 4.246 4.320 0.000 0.000 0.207 138 K C 2.075 178.689 176.600 0.023 0.000 1.049 138 K CA 1.388 57.693 56.287 0.030 0.000 0.933 138 K CB -0.615 31.904 32.500 0.033 0.000 0.714 138 K HN 0.340 nan 8.250 nan 0.000 0.438 139 G N 1.009 109.815 108.800 0.010 0.000 2.469 139 G HA2 -0.282 3.679 3.960 0.000 0.000 0.219 139 G HA3 -0.282 3.679 3.960 0.000 0.000 0.219 139 G C 1.180 176.081 174.900 0.002 0.000 1.150 139 G CA 1.048 46.146 45.100 -0.004 0.000 0.763 139 G HN 0.459 nan 8.290 nan 0.000 0.561 140 E N 0.457 120.661 120.200 0.006 0.000 2.047 140 E HA -0.033 4.317 4.350 0.000 0.000 0.191 140 E C 2.994 179.604 176.600 0.017 0.000 0.987 140 E CA 0.706 57.111 56.400 0.008 0.000 0.799 140 E CB -0.205 29.500 29.700 0.008 0.000 0.752 140 E HN 0.405 nan 8.360 nan 0.000 0.449 141 A N 1.690 124.525 122.820 0.025 0.000 1.883 141 A HA -0.195 4.126 4.320 0.000 0.000 0.217 141 A C 2.201 179.811 177.584 0.042 0.000 1.186 141 A CA 1.128 53.186 52.037 0.034 0.000 0.624 141 A CB -0.763 18.262 19.000 0.042 0.000 0.822 141 A HN 0.282 nan 8.150 nan 0.000 0.444 142 L N -0.812 120.438 121.223 0.045 0.000 1.989 142 L HA -0.227 4.114 4.340 0.000 0.000 0.211 142 L C 2.797 179.701 176.870 0.056 0.000 1.071 142 L CA 1.794 56.673 54.840 0.065 0.000 0.749 142 L CB -0.307 41.790 42.059 0.064 0.000 0.890 142 L HN 0.369 nan 8.230 nan 0.000 0.431 143 R N -0.482 120.035 120.500 0.029 0.000 2.120 143 R HA -0.125 4.215 4.340 0.000 0.000 0.234 143 R C 2.259 178.576 176.300 0.029 0.000 1.123 143 R CA 1.167 57.281 56.100 0.023 0.000 0.975 143 R CB -0.416 29.887 30.300 0.005 0.000 0.866 143 R HN 0.512 nan 8.270 nan 0.000 0.446 144 A N 1.078 123.914 122.820 0.026 0.000 1.930 144 A HA -0.087 4.233 4.320 0.000 0.000 0.217 144 A C 2.132 179.736 177.584 0.034 0.000 1.175 144 A CA 0.950 53.001 52.037 0.023 0.000 0.627 144 A CB -0.374 18.636 19.000 0.017 0.000 0.815 144 A HN 0.162 nan 8.150 nan 0.000 0.443 145 L N -0.605 120.646 121.223 0.045 0.000 2.056 145 L HA -0.157 4.184 4.340 0.000 0.000 0.207 145 L C 2.535 179.441 176.870 0.061 0.000 1.078 145 L CA 0.929 55.801 54.840 0.054 0.000 0.749 145 L CB -0.485 41.611 42.059 0.062 0.000 0.901 145 L HN 0.377 nan 8.230 nan 0.000 0.433 146 L N -0.532 120.731 121.223 0.067 0.000 2.042 146 L HA -0.180 4.160 4.340 0.000 0.000 0.210 146 L C 2.644 179.551 176.870 0.062 0.000 1.076 146 L CA 1.461 56.344 54.840 0.071 0.000 0.749 146 L CB -1.154 40.952 42.059 0.078 0.000 0.893 146 L HN 0.348 nan 8.230 nan 0.000 0.432 147 G N 0.044 108.876 108.800 0.053 0.000 2.418 147 G HA2 -0.291 3.670 3.960 0.000 0.000 0.217 147 G HA3 -0.291 3.670 3.960 0.000 0.000 0.217 147 G C 1.546 176.494 174.900 0.081 0.000 1.158 147 G CA 0.723 45.856 45.100 0.055 0.000 0.771 147 G HN 0.204 nan 8.290 nan 0.000 0.545 148 L N 1.607 122.872 121.223 0.071 0.000 1.990 148 L HA 0.002 4.342 4.340 0.000 0.000 0.213 148 L C 3.098 180.044 176.870 0.126 0.000 1.072 148 L CA 2.401 57.300 54.840 0.099 0.000 0.755 148 L CB -0.984 41.114 42.059 0.066 0.000 0.889 148 L HN 0.256 nan 8.230 nan 0.000 0.432 149 A N -0.654 122.217 122.820 0.085 0.000 1.908 149 A HA -0.243 4.078 4.320 0.000 0.000 0.218 149 A C 2.443 180.064 177.584 0.060 0.000 1.181 149 A CA 1.906 53.982 52.037 0.065 0.000 0.627 149 A CB -0.599 18.430 19.000 0.049 0.000 0.818 149 A HN 0.518 nan 8.150 nan 0.000 0.445 150 R N -2.236 118.306 120.500 0.071 0.000 2.091 150 R HA -0.181 4.159 4.340 0.000 0.000 0.238 150 R C 2.174 178.516 176.300 0.071 0.000 1.136 150 R CA 1.820 57.956 56.100 0.059 0.000 0.959 150 R CB -0.551 29.787 30.300 0.063 0.000 0.856 150 R HN 0.731 nan 8.270 nan 0.000 0.437 151 Y N 1.599 121.896 120.300 -0.005 0.000 2.181 151 Y HA -0.207 4.344 4.550 0.000 0.000 0.288 151 Y C 2.004 177.892 175.900 -0.020 0.000 1.146 151 Y CA 1.313 59.406 58.100 -0.012 0.000 1.164 151 Y CB -0.076 38.381 38.460 -0.005 0.000 0.982 151 Y HN -0.076 nan 8.280 nan 0.000 0.515 152 I N 0.572 121.124 120.570 -0.031 0.000 2.226 152 I HA -0.283 3.888 4.170 0.000 0.000 0.245 152 I C 2.668 178.681 176.117 -0.173 0.000 1.100 152 I CA 1.524 62.750 61.300 -0.123 0.000 1.374 152 I CB -2.080 35.918 38.000 -0.004 0.000 1.057 152 I HN 0.369 nan 8.210 nan 0.000 0.413 153 A N 1.078 123.835 122.820 -0.105 0.000 1.933 153 A HA -0.252 4.068 4.320 0.000 0.000 0.218 153 A C 2.384 179.880 177.584 -0.147 0.000 1.175 153 A CA 2.058 54.036 52.037 -0.097 0.000 0.628 153 A CB -0.507 18.464 19.000 -0.049 0.000 0.814 153 A HN 0.355 nan 8.150 nan 0.000 0.444 154 K N 0.344 120.639 120.400 -0.176 0.000 2.026 154 K HA -0.138 4.183 4.320 0.000 0.000 0.208 154 K C 1.868 178.291 176.600 -0.295 0.000 1.048 154 K CA 2.119 58.290 56.287 -0.194 0.000 0.929 154 K CB -0.751 31.655 32.500 -0.157 0.000 0.713 154 K HN 0.448 nan 8.250 nan 0.000 0.439 155 V N -0.649 118.995 119.914 -0.449 0.000 2.287 155 V HA -0.262 3.859 4.120 0.000 0.000 0.248 155 V C 1.562 177.300 176.094 -0.593 0.000 1.053 155 V CA 2.200 64.182 62.300 -0.530 0.000 1.027 155 V CB -0.886 30.608 31.823 -0.549 0.000 0.646 155 V HN 0.217 nan 8.190 nan 0.000 0.447 156 D N 1.197 121.378 120.400 -0.365 0.000 2.103 156 D HA -0.152 4.488 4.640 0.000 0.000 0.190 156 D C 2.558 178.740 176.300 -0.197 0.000 0.997 156 D CA 2.488 56.349 54.000 -0.233 0.000 0.833 156 D CB -0.714 40.021 40.800 -0.108 0.000 0.961 156 D HN 0.740 nan 8.370 nan 0.000 0.447 157 E N 0.779 120.883 120.200 -0.159 0.000 2.219 157 E HA -0.116 4.234 4.350 0.000 0.000 0.198 157 E C 2.239 178.771 176.600 -0.113 0.000 0.998 157 E CA 1.664 58.001 56.400 -0.105 0.000 0.818 157 E CB -1.417 28.232 29.700 -0.084 0.000 0.741 157 E HN 0.407 nan 8.360 nan 0.000 0.477 158 G N -0.276 108.404 108.800 -0.200 0.000 2.408 158 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 158 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 158 G C 0.976 175.840 174.900 -0.060 0.000 1.150 158 G CA 0.833 45.835 45.100 -0.163 0.000 0.776 158 G HN 0.703 nan 8.290 nan 0.000 0.542 159 H N 0.000 119.048 119.070 -0.037 0.000 2.539 159 H HA 0.000 4.556 4.556 0.000 0.000 0.296 159 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 159 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 159 H HN 0.000 nan 8.280 nan 0.000 0.496