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 2caq_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESILMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.360 176.300 0.100 0.000 2.045 4 D CA 0.000 54.053 54.000 0.089 0.000 0.868 4 D CB 0.000 40.845 40.800 0.076 0.000 0.688 5 H N 2.247 121.325 119.070 0.014 0.000 2.620 5 H HA 0.482 5.037 4.556 -0.000 0.000 0.313 5 H C -0.502 174.827 175.328 0.002 0.000 1.075 5 H CA 0.016 56.068 56.048 0.007 0.000 1.397 5 H CB 0.798 30.554 29.762 -0.010 0.000 1.446 5 H HN 0.328 nan 8.280 nan 0.000 0.493 6 I N 5.778 126.134 120.570 -0.356 0.000 2.355 6 I HA 0.165 4.334 4.170 -0.000 0.000 0.288 6 I C -0.093 175.860 176.117 -0.274 0.000 0.999 6 I CA -0.444 60.732 61.300 -0.207 0.000 1.163 6 I CB 1.367 39.322 38.000 -0.074 0.000 1.316 6 I HN 0.339 nan 8.210 nan 0.000 0.454 7 K N 6.309 126.620 120.400 -0.148 0.000 2.265 7 K HA 0.565 4.885 4.320 -0.000 0.000 0.267 7 K C -1.267 175.328 176.600 -0.009 0.000 0.994 7 K CA -0.533 55.729 56.287 -0.042 0.000 0.860 7 K CB 1.458 33.983 32.500 0.041 0.000 1.099 7 K HN 0.371 nan 8.250 nan 0.000 0.448 8 V N 6.622 126.571 119.914 0.058 0.000 2.370 8 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 8 V C -0.085 176.065 176.094 0.094 0.000 1.029 8 V CA -0.669 61.655 62.300 0.040 0.000 0.870 8 V CB 0.981 32.789 31.823 -0.025 0.000 0.984 8 V HN 0.670 nan 8.190 nan 0.000 0.451 9 I N 6.115 126.744 120.570 0.098 0.000 2.355 9 I HA 0.559 4.729 4.170 -0.000 0.000 0.288 9 I C -0.753 175.425 176.117 0.103 0.000 0.999 9 I CA -0.431 60.937 61.300 0.115 0.000 1.163 9 I CB 1.154 39.255 38.000 0.168 0.000 1.316 9 I HN 0.565 nan 8.210 nan 0.000 0.454 10 Y N 6.072 126.287 120.300 -0.141 0.000 2.705 10 Y HA 0.524 5.073 4.550 -0.001 0.000 0.332 10 Y C -1.168 174.542 175.900 -0.316 0.000 1.221 10 Y CA -1.784 56.152 58.100 -0.273 0.000 1.059 10 Y CB 1.463 39.864 38.460 -0.099 0.000 1.298 10 Y HN 0.303 nan 8.280 nan 0.000 0.459 11 F N 1.436 120.846 119.950 -0.901 0.000 2.378 11 F HA 0.231 4.758 4.527 -0.001 0.000 0.319 11 F C 0.668 176.229 175.800 -0.399 0.000 1.155 11 F CA -0.325 57.278 58.000 -0.662 0.000 1.157 11 F CB 0.387 38.907 39.000 -0.800 0.000 1.252 11 F HN 0.435 nan 8.300 nan 0.000 0.550 12 N N 0.763 119.468 118.700 0.009 0.000 2.406 12 N HA 0.426 5.166 4.740 -0.000 0.000 0.274 12 N C -0.248 175.283 175.510 0.034 0.000 1.249 12 N CA 0.465 53.531 53.050 0.026 0.000 0.951 12 N CB -0.066 38.428 38.487 0.012 0.000 1.241 12 N HN 0.817 nan 8.380 nan 0.000 0.485 13 G N 1.498 110.365 108.800 0.111 0.000 2.352 13 G HA2 0.036 3.996 3.960 -0.000 0.000 0.302 13 G HA3 0.036 3.996 3.960 -0.000 0.000 0.302 13 G C -1.618 173.442 174.900 0.268 0.000 1.370 13 G CA -1.125 44.069 45.100 0.157 0.000 0.918 13 G HN 0.483 nan 8.290 nan 0.000 0.610 14 R N 0.851 121.492 120.500 0.235 0.000 2.296 14 R HA 0.613 4.953 4.340 -0.000 0.000 0.327 14 R C 0.372 176.895 176.300 0.372 0.000 1.137 14 R CA 0.132 56.375 56.100 0.239 0.000 1.020 14 R CB 0.330 30.693 30.300 0.104 0.000 1.110 14 R HN 1.179 nan 8.270 nan 0.000 0.499 15 G N 2.572 111.638 108.800 0.443 0.000 3.392 15 G HA2 0.117 4.077 3.960 -0.000 0.000 0.185 15 G HA3 0.117 4.077 3.960 -0.000 0.000 0.185 15 G C 0.454 175.458 174.900 0.173 0.000 1.206 15 G CA -0.619 44.758 45.100 0.461 0.000 0.776 15 G HN 0.334 nan 8.290 nan 0.000 0.697 16 R N 0.594 121.082 120.500 -0.019 0.000 2.148 16 R HA 0.039 4.379 4.340 -0.000 0.000 0.227 16 R C 2.362 178.417 176.300 -0.408 0.000 1.103 16 R CA 1.221 57.209 56.100 -0.185 0.000 0.983 16 R CB -1.127 29.087 30.300 -0.142 0.000 0.874 16 R HN 0.361 nan 8.270 nan 0.000 0.451 17 A N 1.429 123.753 122.820 -0.827 0.000 2.119 17 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 17 A C 1.965 179.412 177.584 -0.228 0.000 1.153 17 A CA 0.665 52.377 52.037 -0.543 0.000 0.692 17 A CB -0.230 18.427 19.000 -0.572 0.000 0.799 17 A HN 0.289 nan 8.150 nan 0.000 0.458 18 E N 0.472 120.593 120.200 -0.132 0.000 2.118 18 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 18 E C 2.360 178.908 176.600 -0.086 0.000 0.992 18 E CA 1.537 57.910 56.400 -0.045 0.000 0.804 18 E CB -0.128 29.564 29.700 -0.014 0.000 0.741 18 E HN 0.834 nan 8.360 nan 0.000 0.458 19 S N 0.720 116.361 115.700 -0.098 0.000 2.368 19 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 19 S C 2.054 176.580 174.600 -0.125 0.000 1.030 19 S CA 0.870 59.014 58.200 -0.093 0.000 0.999 19 S CB -0.536 62.624 63.200 -0.068 0.000 0.844 19 S HN 0.182 nan 8.310 nan 0.000 0.459 20 I N 0.937 121.416 120.570 -0.151 0.000 2.163 20 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 20 I C 2.365 178.303 176.117 -0.297 0.000 1.081 20 I CA 0.826 62.013 61.300 -0.189 0.000 1.353 20 I CB -0.497 37.391 38.000 -0.186 0.000 1.054 20 I HN 0.240 nan 8.210 nan 0.000 0.407 21 L N 0.046 121.073 121.223 -0.326 0.000 1.990 21 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 21 L C 2.546 179.118 176.870 -0.496 0.000 1.072 21 L CA 2.085 56.643 54.840 -0.471 0.000 0.755 21 L CB -0.942 40.988 42.059 -0.214 0.000 0.889 21 L HN 0.254 nan 8.230 nan 0.000 0.432 22 M N -1.764 117.619 119.600 -0.362 0.000 2.159 22 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 22 M C 2.078 178.232 176.300 -0.243 0.000 1.063 22 M CA 1.701 56.805 55.300 -0.328 0.000 1.110 22 M CB -0.595 31.909 32.600 -0.159 0.000 1.374 22 M HN 0.269 nan 8.290 nan 0.000 0.411 23 T N 1.362 115.794 114.554 -0.202 0.000 2.674 23 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 23 T C 1.812 176.398 174.700 -0.191 0.000 1.039 23 T CA 1.240 63.248 62.100 -0.154 0.000 1.150 23 T CB -0.397 68.407 68.868 -0.107 0.000 0.864 23 T HN 0.308 nan 8.240 nan 0.000 0.427 24 L N 0.684 121.757 121.223 -0.251 0.000 2.012 24 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 24 L C 2.706 179.476 176.870 -0.168 0.000 1.073 24 L CA 0.950 55.647 54.840 -0.238 0.000 0.748 24 L CB -0.876 40.980 42.059 -0.338 0.000 0.891 24 L HN 0.130 nan 8.230 nan 0.000 0.431 25 V N 0.282 120.080 119.914 -0.193 0.000 2.255 25 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 25 V C 2.778 178.799 176.094 -0.121 0.000 1.051 25 V CA 2.078 64.290 62.300 -0.147 0.000 1.018 25 V CB -0.994 30.619 31.823 -0.349 0.000 0.641 25 V HN 0.516 nan 8.190 nan 0.000 0.445 26 A N -0.335 122.402 122.820 -0.138 0.000 1.972 26 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 26 A C 2.236 179.761 177.584 -0.098 0.000 1.169 26 A CA 1.953 53.934 52.037 -0.094 0.000 0.635 26 A CB -0.610 18.342 19.000 -0.080 0.000 0.810 26 A HN 0.630 nan 8.150 nan 0.000 0.446 27 A N -1.779 120.948 122.820 -0.156 0.000 2.208 27 A HA 0.410 4.730 4.320 -0.000 0.000 0.209 27 A C 1.748 179.206 177.584 -0.210 0.000 1.161 27 A CA 1.159 53.058 52.037 -0.231 0.000 0.782 27 A CB -0.907 17.795 19.000 -0.497 0.000 0.816 27 A HN 1.902 nan 8.150 nan 0.000 0.477 28 G N -0.987 107.731 108.800 -0.136 0.000 2.198 28 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.257 28 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.257 28 G C -0.005 174.849 174.900 -0.077 0.000 1.042 28 G CA 0.208 45.260 45.100 -0.080 0.000 0.791 28 G HN 0.805 nan 8.290 nan 0.000 0.502 29 V N 1.103 120.957 119.914 -0.099 0.000 2.383 29 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 29 V C 0.618 176.750 176.094 0.064 0.000 1.036 29 V CA -1.317 60.953 62.300 -0.050 0.000 0.889 29 V CB 1.339 33.095 31.823 -0.112 0.000 0.985 29 V HN 0.369 nan 8.190 nan 0.000 0.459 30 N N 4.122 122.845 118.700 0.039 0.000 2.479 30 N HA 0.328 5.068 4.740 -0.000 0.000 0.257 30 N C -0.681 174.873 175.510 0.072 0.000 1.232 30 N CA 0.201 53.259 53.050 0.014 0.000 0.920 30 N CB 0.752 39.224 38.487 -0.024 0.000 1.105 30 N HN 0.781 nan 8.380 nan 0.000 0.444 31 Y N -2.368 117.868 120.300 -0.107 0.000 2.624 31 Y HA 0.419 4.969 4.550 -0.000 0.000 0.334 31 Y C -0.761 175.058 175.900 -0.135 0.000 1.155 31 Y CA -1.217 56.780 58.100 -0.171 0.000 1.046 31 Y CB 1.003 39.383 38.460 -0.134 0.000 1.316 31 Y HN 0.376 nan 8.280 nan 0.000 0.457 32 E N 1.579 121.720 120.200 -0.097 0.000 2.174 32 E HA 0.253 4.603 4.350 -0.000 0.000 0.282 32 E C -1.466 175.224 176.600 0.149 0.000 0.992 32 E CA -0.684 55.707 56.400 -0.015 0.000 0.803 32 E CB 0.851 30.613 29.700 0.103 0.000 1.090 32 E HN 0.777 nan 8.360 nan 0.000 0.396 33 D N 3.488 123.960 120.400 0.119 0.000 2.312 33 D HA 0.102 4.742 4.640 -0.000 0.000 0.252 33 D C -0.624 175.760 176.300 0.140 0.000 1.150 33 D CA 0.186 54.304 54.000 0.196 0.000 0.870 33 D CB 0.920 41.827 40.800 0.177 0.000 1.153 33 D HN 0.308 nan 8.370 nan 0.000 0.457 34 E N 2.411 122.697 120.200 0.143 0.000 2.207 34 E HA 0.238 4.588 4.350 -0.000 0.000 0.250 34 E C -0.832 175.834 176.600 0.109 0.000 0.890 34 E CA -0.839 55.633 56.400 0.121 0.000 0.749 34 E CB 0.588 30.362 29.700 0.123 0.000 1.193 34 E HN 0.284 nan 8.360 nan 0.000 0.423 35 R N 3.913 124.473 120.500 0.101 0.000 2.254 35 R HA 0.348 4.688 4.340 -0.000 0.000 0.318 35 R C -0.210 176.141 176.300 0.085 0.000 1.031 35 R CA -0.544 55.605 56.100 0.081 0.000 0.905 35 R CB 0.857 31.208 30.300 0.086 0.000 1.050 35 R HN 0.452 nan 8.270 nan 0.000 0.456 36 I N 2.695 123.303 120.570 0.064 0.000 2.336 36 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 36 I C 0.803 177.075 176.117 0.257 0.000 0.991 36 I CA -0.373 61.021 61.300 0.156 0.000 1.227 36 I CB 1.315 39.399 38.000 0.140 0.000 1.366 36 I HN 0.650 nan 8.210 nan 0.000 0.466 37 S N 5.729 121.590 115.700 0.268 0.000 2.592 37 S HA 0.190 4.660 4.470 -0.000 0.000 0.271 37 S C 1.272 176.155 174.600 0.473 0.000 1.326 37 S CA -0.588 57.792 58.200 0.299 0.000 1.024 37 S CB 0.884 64.248 63.200 0.273 0.000 0.921 37 S HN 0.500 nan 8.310 nan 0.000 0.527 38 F N 1.478 121.480 119.950 0.086 0.000 2.120 38 F HA -0.170 4.358 4.527 0.001 0.000 0.300 38 F C 2.314 178.191 175.800 0.127 0.000 1.095 38 F CA 1.776 59.803 58.000 0.044 0.000 1.249 38 F CB -1.724 37.248 39.000 -0.047 0.000 0.995 38 F HN 0.846 nan 8.300 nan 0.000 0.480 39 Q N 0.170 120.143 119.800 0.287 0.000 2.172 39 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 39 Q C 1.356 177.387 176.000 0.050 0.000 0.964 39 Q CA 1.886 57.563 55.803 -0.210 0.000 0.855 39 Q CB -0.557 28.172 28.738 -0.014 0.000 0.918 39 Q HN 0.510 nan 8.270 nan 0.000 0.444 40 D N -0.285 120.242 120.400 0.212 0.000 2.348 40 D HA -0.093 4.547 4.640 -0.000 0.000 0.211 40 D C 1.234 177.684 176.300 0.250 0.000 0.998 40 D CA 0.143 54.258 54.000 0.193 0.000 0.873 40 D CB -0.230 40.694 40.800 0.206 0.000 0.925 40 D HN 0.458 nan 8.370 nan 0.000 0.524 41 W N 2.348 123.724 121.300 0.127 0.000 2.333 41 W HA -0.139 4.521 4.660 0.000 0.000 0.316 41 W C -1.225 175.344 176.519 0.084 0.000 1.215 41 W CA 0.960 58.404 57.345 0.163 0.000 1.278 41 W CB -1.019 28.606 29.460 0.274 0.000 1.154 41 W HN -0.006 nan 8.180 nan 0.000 0.486 42 P HA -0.255 nan 4.420 nan 0.000 0.216 42 P C 1.509 178.646 177.300 -0.270 0.000 1.154 42 P CA 2.662 65.601 63.100 -0.267 0.000 0.865 42 P CB -0.457 31.170 31.700 -0.121 0.000 0.789 43 K N -0.444 119.865 120.400 -0.152 0.000 2.057 43 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 43 K C 1.947 178.455 176.600 -0.153 0.000 1.050 43 K CA 1.257 57.474 56.287 -0.117 0.000 0.935 43 K CB -0.423 32.052 32.500 -0.041 0.000 0.715 43 K HN 0.071 nan 8.250 nan 0.000 0.439 44 I N 0.965 121.438 120.570 -0.161 0.000 2.584 44 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 44 I C 2.378 178.274 176.117 -0.368 0.000 1.145 44 I CA 0.574 61.795 61.300 -0.133 0.000 1.462 44 I CB -0.127 37.926 38.000 0.089 0.000 1.102 44 I HN 0.174 nan 8.210 nan 0.000 0.433 45 K N 1.776 121.650 120.400 -0.877 0.000 2.059 45 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 45 K C -0.611 175.707 176.600 -0.471 0.000 1.050 45 K CA 1.962 57.575 56.287 -1.124 0.000 0.927 45 K CB -0.929 30.725 32.500 -1.410 0.000 0.714 45 K HN 0.217 nan 8.250 nan 0.000 0.447 46 P HA -0.109 nan 4.420 nan 0.000 0.223 46 P C 1.001 178.191 177.300 -0.183 0.000 1.151 46 P CA 1.519 64.491 63.100 -0.213 0.000 0.787 46 P CB -0.147 31.453 31.700 -0.168 0.000 0.788 47 T N -3.426 111.023 114.554 -0.174 0.000 3.088 47 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 47 T C 1.021 175.570 174.700 -0.252 0.000 1.122 47 T CA 0.101 62.116 62.100 -0.141 0.000 1.095 47 T CB -0.464 68.378 68.868 -0.044 0.000 0.930 47 T HN -0.141 nan 8.240 nan 0.000 0.508 48 I N 3.199 123.615 120.570 -0.256 0.000 2.312 48 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 48 I C -2.600 173.278 176.117 -0.399 0.000 1.031 48 I CA -3.584 57.494 61.300 -0.369 0.000 1.293 48 I CB 0.438 38.418 38.000 -0.033 0.000 1.403 48 I HN -0.053 nan 8.210 nan 0.000 0.484 49 P HA 0.109 nan 4.420 nan 0.000 0.258 49 P C 0.987 178.167 177.300 -0.199 0.000 1.187 49 P CA 0.800 63.646 63.100 -0.424 0.000 0.767 49 P CB 0.392 31.758 31.700 -0.557 0.000 0.770 50 G N 3.388 112.119 108.800 -0.115 0.000 2.217 50 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.246 50 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.246 50 G C 0.880 175.791 174.900 0.019 0.000 0.990 50 G CA 0.264 45.344 45.100 -0.033 0.000 0.627 50 G HN 0.966 nan 8.290 nan 0.000 0.522 51 G N -0.514 108.294 108.800 0.013 0.000 2.203 51 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 51 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 51 G C 0.280 175.382 174.900 0.338 0.000 1.012 51 G CA 1.466 46.623 45.100 0.094 0.000 0.749 51 G HN 1.228 nan 8.290 nan 0.000 0.512 52 R N -1.141 119.541 120.500 0.304 0.000 2.771 52 R HA 0.714 5.054 4.340 -0.000 0.000 0.274 52 R C -0.305 176.108 176.300 0.188 0.000 0.987 52 R CA -0.879 55.401 56.100 0.301 0.000 0.908 52 R CB 1.499 31.910 30.300 0.185 0.000 1.213 52 R HN 0.166 nan 8.270 nan 0.000 0.468 53 L N 1.681 122.934 121.223 0.050 0.000 2.322 53 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 53 L C -2.144 174.819 176.870 0.154 0.000 1.012 53 L CA -2.385 52.453 54.840 -0.005 0.000 0.815 53 L CB 1.694 43.482 42.059 -0.452 0.000 1.295 53 L HN 0.215 nan 8.230 nan 0.000 0.438 54 P HA 0.249 nan 4.420 nan 0.000 0.269 54 P C -1.229 176.112 177.300 0.067 0.000 1.209 54 P CA -0.190 62.929 63.100 0.032 0.000 0.776 54 P CB 0.865 32.453 31.700 -0.188 0.000 0.876 55 A N 1.940 124.831 122.820 0.118 0.000 2.435 55 A HA 0.645 4.965 4.320 -0.000 0.000 0.304 55 A C -1.253 176.437 177.584 0.177 0.000 1.064 55 A CA -0.606 51.557 52.037 0.211 0.000 0.727 55 A CB 1.375 20.596 19.000 0.368 0.000 1.284 55 A HN 0.306 nan 8.150 nan 0.000 0.415 56 V N 2.131 122.129 119.914 0.139 0.000 2.448 56 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 56 V C -0.040 175.958 176.094 -0.160 0.000 1.025 56 V CA -0.586 61.711 62.300 -0.005 0.000 0.859 56 V CB 1.679 33.483 31.823 -0.031 0.000 0.988 56 V HN 0.859 nan 8.190 nan 0.000 0.431 57 K N 5.727 125.900 120.400 -0.379 0.000 2.293 57 K HA 0.627 4.947 4.320 -0.000 0.000 0.267 57 K C -1.202 175.181 176.600 -0.361 0.000 1.010 57 K CA -0.493 55.346 56.287 -0.746 0.000 0.875 57 K CB 0.968 32.781 32.500 -1.144 0.000 1.106 57 K HN 0.631 nan 8.250 nan 0.000 0.450 58 I N 4.042 124.441 120.570 -0.285 0.000 2.339 58 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 58 I C -0.143 175.925 176.117 -0.081 0.000 0.994 58 I CA -0.724 60.504 61.300 -0.120 0.000 1.191 58 I CB 1.921 39.887 38.000 -0.056 0.000 1.343 58 I HN 0.606 nan 8.210 nan 0.000 0.458 59 T N 0.946 115.497 114.554 -0.005 0.000 2.809 59 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 59 T C -0.619 174.122 174.700 0.069 0.000 0.992 59 T CA -0.994 61.120 62.100 0.024 0.000 0.957 59 T CB 1.702 70.578 68.868 0.013 0.000 0.942 59 T HN 0.548 nan 8.240 nan 0.000 0.439 60 D N 1.774 122.227 120.400 0.089 0.000 2.478 60 D HA 0.196 4.836 4.640 -0.000 0.000 0.263 60 D C 0.891 177.230 176.300 0.064 0.000 1.153 60 D CA -0.981 53.086 54.000 0.112 0.000 1.038 60 D CB 0.510 41.423 40.800 0.189 0.000 1.120 60 D HN 0.457 nan 8.370 nan 0.000 0.564 61 N N -0.988 117.751 118.700 0.065 0.000 2.434 61 N HA -0.112 4.628 4.740 -0.000 0.000 0.196 61 N C -0.109 175.243 175.510 -0.264 0.000 1.183 61 N CA 0.264 53.272 53.050 -0.070 0.000 0.849 61 N CB -0.444 37.995 38.487 -0.081 0.000 0.992 61 N HN 0.461 nan 8.380 nan 0.000 0.460 62 H N -0.892 118.135 119.070 -0.072 0.000 2.510 62 H HA 0.276 4.832 4.556 -0.000 0.000 0.266 62 H C 0.715 175.812 175.328 -0.385 0.000 1.146 62 H CA 0.227 56.165 56.048 -0.184 0.000 0.993 62 H CB 0.575 30.252 29.762 -0.141 0.000 1.727 62 H HN 0.416 nan 8.280 nan 0.000 0.590 63 G N 1.302 109.996 108.800 -0.177 0.000 2.179 63 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 63 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 63 G C 0.110 174.931 174.900 -0.133 0.000 0.977 63 G CA -0.126 44.880 45.100 -0.157 0.000 0.641 63 G HN 0.457 nan 8.290 nan 0.000 0.533 64 H N -0.201 118.905 119.070 0.060 0.000 2.764 64 H HA 0.467 5.023 4.556 -0.000 0.000 0.341 64 H C 0.022 175.362 175.328 0.019 0.000 1.072 64 H CA 0.348 56.422 56.048 0.044 0.000 1.444 64 H CB 1.514 31.304 29.762 0.047 0.000 1.458 64 H HN 0.115 nan 8.280 nan 0.000 0.572 65 V N 4.064 124.061 119.914 0.139 0.000 2.444 65 V HA 0.200 4.320 4.120 -0.000 0.000 0.294 65 V C 0.188 176.298 176.094 0.026 0.000 1.022 65 V CA -0.832 61.488 62.300 0.032 0.000 0.850 65 V CB 1.838 33.682 31.823 0.035 0.000 0.992 65 V HN 0.617 nan 8.190 nan 0.000 0.426 66 K N 4.097 124.458 120.400 -0.064 0.000 2.358 66 K HA 0.465 4.785 4.320 -0.000 0.000 0.260 66 K C -1.622 174.901 176.600 -0.129 0.000 0.956 66 K CA -0.507 55.759 56.287 -0.034 0.000 0.834 66 K CB 1.221 33.703 32.500 -0.030 0.000 1.102 66 K HN 0.605 nan 8.250 nan 0.000 0.431 67 W N 5.474 126.774 121.300 -0.001 0.000 2.433 67 W HA 0.429 5.089 4.660 -0.000 0.000 0.315 67 W C -0.295 176.203 176.519 -0.035 0.000 1.087 67 W CA -0.661 56.682 57.345 -0.004 0.000 1.205 67 W CB 1.410 30.875 29.460 0.009 0.000 1.288 67 W HN 0.267 nan 8.180 nan 0.000 0.504 68 M N 4.688 124.417 119.600 0.215 0.000 2.395 68 M HA 0.598 5.078 4.480 -0.000 0.000 0.307 68 M C -0.421 175.956 176.300 0.129 0.000 1.091 68 M CA -1.135 54.218 55.300 0.088 0.000 0.919 68 M CB 1.724 34.301 32.600 -0.038 0.000 1.662 68 M HN 0.233 nan 8.290 nan 0.000 0.440 69 V N -1.006 118.955 119.914 0.080 0.000 3.158 69 V HA 0.858 4.977 4.120 -0.000 0.000 0.311 69 V C -0.754 175.363 176.094 0.038 0.000 1.181 69 V CA -0.868 61.477 62.300 0.073 0.000 1.054 69 V CB 1.824 33.693 31.823 0.076 0.000 1.085 69 V HN 0.932 nan 8.190 nan 0.000 0.446 70 E N 0.702 120.925 120.200 0.038 0.000 6.582 70 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 70 E C 0.834 177.443 176.600 0.016 0.000 1.234 70 E CA 0.826 57.244 56.400 0.031 0.000 1.476 70 E CB -1.203 28.517 29.700 0.034 0.000 0.955 70 E HN 1.742 nan 8.360 nan 0.000 0.300 71 S N 3.610 119.309 115.700 -0.001 0.000 2.372 71 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 71 S C 1.865 176.455 174.600 -0.017 0.000 1.044 71 S CA 1.511 59.690 58.200 -0.035 0.000 1.050 71 S CB -0.261 62.890 63.200 -0.081 0.000 0.901 71 S HN 0.549 nan 8.310 nan 0.000 0.447 72 L N 0.953 122.182 121.223 0.009 0.000 2.313 72 L HA 0.148 4.487 4.340 -0.000 0.000 0.214 72 L C 3.032 179.924 176.870 0.037 0.000 1.119 72 L CA 0.691 55.543 54.840 0.019 0.000 0.809 72 L CB -0.655 41.423 42.059 0.032 0.000 0.933 72 L HN 0.504 nan 8.230 nan 0.000 0.449 73 A N 0.508 123.352 122.820 0.040 0.000 1.898 73 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 73 A C 2.150 179.772 177.584 0.065 0.000 1.181 73 A CA 1.183 53.251 52.037 0.052 0.000 0.620 73 A CB -0.433 18.589 19.000 0.037 0.000 0.819 73 A HN 0.307 nan 8.150 nan 0.000 0.442 74 I N -0.123 120.469 120.570 0.036 0.000 2.179 74 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 74 I C 2.988 179.159 176.117 0.090 0.000 1.088 74 I CA 1.145 62.473 61.300 0.046 0.000 1.357 74 I CB -0.372 37.629 38.000 0.001 0.000 1.051 74 I HN 0.346 nan 8.210 nan 0.000 0.409 75 A N 0.779 123.621 122.820 0.036 0.000 1.902 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 75 A C 2.400 180.013 177.584 0.048 0.000 1.181 75 A CA 1.600 53.648 52.037 0.019 0.000 0.623 75 A CB -0.589 18.401 19.000 -0.017 0.000 0.818 75 A HN 0.313 nan 8.150 nan 0.000 0.443 76 R N -2.214 118.328 120.500 0.070 0.000 2.081 76 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 76 R C 2.185 178.539 176.300 0.090 0.000 1.131 76 R CA 1.689 57.837 56.100 0.080 0.000 0.960 76 R CB -0.573 29.785 30.300 0.097 0.000 0.856 76 R HN 0.723 nan 8.270 nan 0.000 0.436 77 Y N 1.291 121.588 120.300 -0.006 0.000 2.097 77 Y HA -0.288 4.261 4.550 -0.000 0.000 0.282 77 Y C 2.194 178.078 175.900 -0.027 0.000 1.152 77 Y CA 1.931 60.018 58.100 -0.021 0.000 1.136 77 Y CB -0.138 38.312 38.460 -0.016 0.000 0.975 77 Y HN -0.054 nan 8.280 nan 0.000 0.498 78 M N -0.146 119.489 119.600 0.057 0.000 2.117 78 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 78 M C 2.520 178.825 176.300 0.009 0.000 1.065 78 M CA 1.609 56.912 55.300 0.005 0.000 1.114 78 M CB -0.574 32.083 32.600 0.094 0.000 1.361 78 M HN 0.445 nan 8.290 nan 0.000 0.408 79 A N 0.662 123.483 122.820 0.002 0.000 1.877 79 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 79 A C 2.180 179.727 177.584 -0.062 0.000 1.186 79 A CA 2.086 54.124 52.037 0.002 0.000 0.620 79 A CB -0.713 18.294 19.000 0.010 0.000 0.822 79 A HN 0.469 nan 8.150 nan 0.000 0.443 80 K N -0.095 120.230 120.400 -0.125 0.000 2.032 80 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 80 K C 2.166 178.533 176.600 -0.389 0.000 1.048 80 K CA 1.864 58.019 56.287 -0.219 0.000 0.927 80 K CB -0.226 32.153 32.500 -0.202 0.000 0.712 80 K HN 0.421 nan 8.250 nan 0.000 0.441 81 K N -0.250 119.880 120.400 -0.450 0.000 2.160 81 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 81 K C 0.579 176.781 176.600 -0.663 0.000 1.047 81 K CA 1.823 57.750 56.287 -0.600 0.000 0.930 81 K CB -0.051 32.037 32.500 -0.687 0.000 0.720 81 K HN 0.386 nan 8.250 nan 0.000 0.450 82 H N -1.444 117.499 119.070 -0.212 0.000 2.486 82 H HA 0.161 4.718 4.556 0.000 0.000 0.284 82 H C -0.955 174.391 175.328 0.030 0.000 1.103 82 H CA -0.101 55.912 56.048 -0.058 0.000 1.089 82 H CB 0.272 30.011 29.762 -0.039 0.000 1.603 82 H HN 0.315 nan 8.280 nan 0.000 0.557 83 H N -0.749 118.317 119.070 -0.006 0.000 2.756 83 H HA -0.179 4.377 4.556 -0.000 0.000 0.315 83 H C 0.325 175.664 175.328 0.017 0.000 1.210 83 H CA 0.873 56.918 56.048 -0.006 0.000 1.150 83 H CB -1.504 28.253 29.762 -0.008 0.000 1.463 83 H HN 0.546 nan 8.280 nan 0.000 0.427 84 M N -0.384 119.253 119.600 0.062 0.000 2.496 84 M HA 0.203 4.683 4.480 -0.000 0.000 0.330 84 M C 0.632 176.961 176.300 0.049 0.000 1.133 84 M CA 0.080 55.414 55.300 0.057 0.000 0.964 84 M CB 0.566 33.192 32.600 0.045 0.000 1.401 84 M HN 0.182 nan 8.290 nan 0.000 0.520 85 M N 0.431 120.064 119.600 0.054 0.000 2.484 85 M HA 0.400 4.880 4.480 -0.000 0.000 0.307 85 M C 0.431 176.828 176.300 0.160 0.000 1.149 85 M CA 0.093 55.459 55.300 0.109 0.000 0.972 85 M CB 0.215 32.884 32.600 0.114 0.000 1.400 85 M HN 0.319 nan 8.290 nan 0.000 0.508 86 G N -0.415 108.452 108.800 0.112 0.000 2.697 86 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 86 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 86 G C 0.330 175.289 174.900 0.098 0.000 1.179 86 G CA -0.516 44.654 45.100 0.117 0.000 0.765 86 G HN 0.384 nan 8.290 nan 0.000 0.649 87 G N -0.669 108.182 108.800 0.085 0.000 2.921 87 G HA2 0.582 4.542 3.960 -0.000 0.000 0.213 87 G HA3 0.582 4.542 3.960 -0.000 0.000 0.213 87 G C 0.846 175.781 174.900 0.059 0.000 1.143 87 G CA 1.838 46.981 45.100 0.072 0.000 0.764 87 G HN 1.922 nan 8.290 nan 0.000 0.542 88 T N -3.810 110.788 114.554 0.073 0.000 2.865 88 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 88 T C 0.584 175.353 174.700 0.114 0.000 1.119 88 T CA -0.467 61.676 62.100 0.071 0.000 1.007 88 T CB 2.389 71.297 68.868 0.065 0.000 1.225 88 T HN -0.024 nan 8.240 nan 0.000 0.515 89 E N 0.113 120.377 120.200 0.107 0.000 2.085 89 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 89 E C 1.801 178.537 176.600 0.226 0.000 0.994 89 E CA 1.608 58.112 56.400 0.173 0.000 0.801 89 E CB -0.060 29.710 29.700 0.116 0.000 0.743 89 E HN 0.821 nan 8.360 nan 0.000 0.453 90 E N 1.361 121.657 120.200 0.160 0.000 2.077 90 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 90 E C 1.676 178.389 176.600 0.189 0.000 0.989 90 E CA 1.513 58.019 56.400 0.177 0.000 0.800 90 E CB 0.002 29.773 29.700 0.118 0.000 0.746 90 E HN 0.263 nan 8.360 nan 0.000 0.452 91 E N -1.031 119.257 120.200 0.146 0.000 2.106 91 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 91 E C 1.833 178.513 176.600 0.132 0.000 0.984 91 E CA 0.949 57.415 56.400 0.111 0.000 0.806 91 E CB -0.340 29.417 29.700 0.094 0.000 0.750 91 E HN 0.369 nan 8.360 nan 0.000 0.458 92 Y N 0.844 121.178 120.300 0.057 0.000 2.128 92 Y HA -0.350 4.199 4.550 -0.000 0.000 0.284 92 Y C 2.114 178.052 175.900 0.064 0.000 1.154 92 Y CA 1.912 60.042 58.100 0.050 0.000 1.149 92 Y CB -0.804 37.691 38.460 0.058 0.000 0.976 92 Y HN 0.132 nan 8.280 nan 0.000 0.505 93 Y N 0.934 121.162 120.300 -0.120 0.000 2.128 93 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 93 Y C 2.240 178.047 175.900 -0.154 0.000 1.154 93 Y CA 2.141 60.121 58.100 -0.201 0.000 1.149 93 Y CB -0.595 37.824 38.460 -0.068 0.000 0.976 93 Y HN 0.140 nan 8.280 nan 0.000 0.505 94 N N 0.069 118.536 118.700 -0.388 0.000 2.244 94 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 94 N C 1.903 177.226 175.510 -0.312 0.000 1.016 94 N CA 1.413 54.200 53.050 -0.439 0.000 0.866 94 N CB -0.321 38.063 38.487 -0.172 0.000 0.980 94 N HN 0.320 nan 8.380 nan 0.000 0.430 95 V N 2.097 121.888 119.914 -0.205 0.000 2.261 95 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 95 V C 2.262 178.229 176.094 -0.212 0.000 1.047 95 V CA 1.530 63.741 62.300 -0.147 0.000 1.015 95 V CB -0.323 31.471 31.823 -0.047 0.000 0.642 95 V HN 0.234 nan 8.190 nan 0.000 0.446 96 E N 0.020 120.030 120.200 -0.316 0.000 2.110 96 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 96 E C 2.172 178.609 176.600 -0.271 0.000 0.988 96 E CA 1.322 57.543 56.400 -0.300 0.000 0.804 96 E CB -0.227 29.229 29.700 -0.408 0.000 0.745 96 E HN 0.629 nan 8.360 nan 0.000 0.458 97 K N 0.984 121.137 120.400 -0.412 0.000 2.009 97 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 97 K C 2.265 178.729 176.600 -0.227 0.000 1.049 97 K CA 0.971 57.038 56.287 -0.368 0.000 0.929 97 K CB -0.224 31.913 32.500 -0.604 0.000 0.714 97 K HN 0.076 nan 8.250 nan 0.000 0.440 98 L N 1.014 122.104 121.223 -0.221 0.000 2.093 98 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 98 L C 2.265 179.054 176.870 -0.134 0.000 1.085 98 L CA 1.161 55.902 54.840 -0.165 0.000 0.755 98 L CB -0.190 41.771 42.059 -0.164 0.000 0.904 98 L HN 0.352 nan 8.230 nan 0.000 0.435 99 I N -0.481 120.013 120.570 -0.125 0.000 2.208 99 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 99 I C 2.543 178.619 176.117 -0.068 0.000 1.097 99 I CA 1.431 62.678 61.300 -0.087 0.000 1.363 99 I CB -0.790 37.167 38.000 -0.072 0.000 1.051 99 I HN 0.310 nan 8.210 nan 0.000 0.413 100 G N -0.095 108.659 108.800 -0.076 0.000 2.418 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 100 G C 1.553 176.426 174.900 -0.044 0.000 1.158 100 G CA 0.400 45.471 45.100 -0.048 0.000 0.771 100 G HN 0.400 nan 8.290 nan 0.000 0.545 101 Q N 0.285 120.044 119.800 -0.068 0.000 2.050 101 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 101 Q C 3.012 178.971 176.000 -0.068 0.000 0.980 101 Q CA 1.392 57.156 55.803 -0.066 0.000 0.840 101 Q CB -0.313 28.375 28.738 -0.083 0.000 0.898 101 Q HN 0.464 nan 8.270 nan 0.000 0.424 102 A N 1.134 123.904 122.820 -0.083 0.000 1.933 102 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 102 A C 1.937 179.481 177.584 -0.067 0.000 1.175 102 A CA 1.350 53.333 52.037 -0.091 0.000 0.628 102 A CB -0.287 18.651 19.000 -0.104 0.000 0.814 102 A HN 0.191 nan 8.150 nan 0.000 0.444 103 E N 0.255 120.439 120.200 -0.028 0.000 2.107 103 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 103 E C 1.473 178.142 176.600 0.115 0.000 0.982 103 E CA 1.064 57.484 56.400 0.033 0.000 0.809 103 E CB -0.436 29.316 29.700 0.087 0.000 0.756 103 E HN 0.537 nan 8.360 nan 0.000 0.459 104 D N 0.643 121.077 120.400 0.056 0.000 2.116 104 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 104 D C 1.998 178.310 176.300 0.021 0.000 0.998 104 D CA 0.617 54.644 54.000 0.044 0.000 0.836 104 D CB -0.238 40.560 40.800 -0.003 0.000 0.951 104 D HN 0.082 nan 8.370 nan 0.000 0.449 105 L N 1.046 122.250 121.223 -0.032 0.000 2.046 105 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 105 L C 2.089 178.902 176.870 -0.095 0.000 1.077 105 L CA 1.785 56.587 54.840 -0.064 0.000 0.747 105 L CB -0.684 41.319 42.059 -0.093 0.000 0.896 105 L HN -0.090 nan 8.230 nan 0.000 0.432 106 E N -1.230 118.875 120.200 -0.159 0.000 2.085 106 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 106 E C 2.189 178.392 176.600 -0.661 0.000 0.994 106 E CA 1.618 57.798 56.400 -0.366 0.000 0.801 106 E CB -0.221 29.222 29.700 -0.429 0.000 0.743 106 E HN 0.625 nan 8.360 nan 0.000 0.453 107 H N -0.149 118.701 119.070 -0.368 0.000 2.457 107 H HA -0.041 4.515 4.556 0.000 0.000 0.294 107 H C 1.744 177.025 175.328 -0.079 0.000 1.064 107 H CA 1.356 57.280 56.048 -0.207 0.000 1.330 107 H CB 0.301 30.051 29.762 -0.020 0.000 1.395 107 H HN 0.244 nan 8.280 nan 0.000 0.541 108 E N 0.674 120.884 120.200 0.017 0.000 2.051 108 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 108 E C 2.124 178.722 176.600 -0.003 0.000 0.991 108 E CA 0.683 57.088 56.400 0.008 0.000 0.799 108 E CB -0.727 28.966 29.700 -0.012 0.000 0.748 108 E HN 0.546 nan 8.360 nan 0.000 0.449 109 Y N 0.886 121.094 120.300 -0.154 0.000 2.165 109 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 109 Y C 2.129 178.000 175.900 -0.048 0.000 1.155 109 Y CA 1.646 59.658 58.100 -0.145 0.000 1.164 109 Y CB -0.787 37.549 38.460 -0.206 0.000 0.978 109 Y HN 0.095 nan 8.280 nan 0.000 0.513 110 Y N 0.631 120.768 120.300 -0.271 0.000 2.241 110 Y HA -0.305 4.244 4.550 -0.001 0.000 0.286 110 Y C 2.368 178.112 175.900 -0.261 0.000 1.166 110 Y CA 1.100 59.003 58.100 -0.329 0.000 1.203 110 Y CB -0.228 38.140 38.460 -0.154 0.000 0.977 110 Y HN 0.143 nan 8.280 nan 0.000 0.529 111 K N -0.278 120.122 120.400 -0.001 0.000 2.281 111 K HA -0.166 4.153 4.320 -0.000 0.000 0.203 111 K C 1.939 178.486 176.600 -0.089 0.000 1.046 111 K CA 1.778 58.049 56.287 -0.028 0.000 0.938 111 K CB -0.367 32.127 32.500 -0.010 0.000 0.737 111 K HN 0.403 nan 8.250 nan 0.000 0.458 112 T N -1.333 113.120 114.554 -0.168 0.000 3.081 112 T HA 0.131 4.481 4.350 -0.000 0.000 0.255 112 T C 0.790 175.375 174.700 -0.192 0.000 1.113 112 T CA -0.133 61.864 62.100 -0.170 0.000 1.082 112 T CB -0.082 68.675 68.868 -0.184 0.000 0.939 112 T HN -0.058 nan 8.240 nan 0.000 0.506 113 L N 1.189 122.269 121.223 -0.240 0.000 2.417 113 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 113 L C 0.699 177.485 176.870 -0.140 0.000 1.158 113 L CA -0.536 54.173 54.840 -0.218 0.000 0.819 113 L CB 0.168 42.067 42.059 -0.266 0.000 1.112 113 L HN 0.246 nan 8.230 nan 0.000 0.458 114 M N 1.370 120.900 119.600 -0.116 0.000 2.249 114 M HA -0.204 4.276 4.480 -0.000 0.000 0.198 114 M C -0.928 175.331 176.300 -0.068 0.000 0.394 114 M CA 1.036 56.284 55.300 -0.087 0.000 0.427 114 M CB -1.103 31.442 32.600 -0.092 0.000 1.307 114 M HN 0.463 nan 8.290 nan 0.000 0.924 115 K N 0.391 120.753 120.400 -0.064 0.000 2.316 115 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 115 K C -2.384 174.193 176.600 -0.038 0.000 0.934 115 K CA -1.634 54.624 56.287 -0.048 0.000 0.802 115 K CB 1.308 33.778 32.500 -0.051 0.000 1.171 115 K HN -0.068 nan 8.250 nan 0.000 0.426 116 P HA -0.059 nan 4.420 nan 0.000 0.266 116 P C 0.896 178.184 177.300 -0.020 0.000 1.195 116 P CA 0.204 63.291 63.100 -0.021 0.000 0.768 116 P CB 0.764 32.454 31.700 -0.016 0.000 0.838 117 E N 2.534 122.724 120.200 -0.016 0.000 2.169 117 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 117 E C 1.628 178.222 176.600 -0.010 0.000 1.016 117 E CA 2.367 58.760 56.400 -0.012 0.000 0.817 117 E CB -0.723 28.972 29.700 -0.007 0.000 0.736 117 E HN 0.778 nan 8.360 nan 0.000 0.462 118 E N 0.829 121.023 120.200 -0.009 0.000 2.038 118 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 118 E C 2.253 178.849 176.600 -0.008 0.000 1.000 118 E CA 1.928 58.324 56.400 -0.006 0.000 0.803 118 E CB -0.600 29.097 29.700 -0.005 0.000 0.750 118 E HN 0.797 nan 8.360 nan 0.000 0.448 119 E N 1.161 121.354 120.200 -0.012 0.000 2.371 119 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 119 E C 2.013 178.602 176.600 -0.019 0.000 1.012 119 E CA 0.462 56.854 56.400 -0.014 0.000 0.860 119 E CB -0.043 29.648 29.700 -0.015 0.000 0.811 119 E HN 0.206 nan 8.360 nan 0.000 0.502 120 K N 0.472 120.858 120.400 -0.023 0.000 2.032 120 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 120 K C 2.290 178.877 176.600 -0.022 0.000 1.048 120 K CA 1.632 57.901 56.287 -0.030 0.000 0.927 120 K CB 0.116 32.597 32.500 -0.032 0.000 0.712 120 K HN 0.064 nan 8.250 nan 0.000 0.441 121 Q N 0.194 119.987 119.800 -0.012 0.000 2.167 121 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 121 Q C 2.115 178.113 176.000 -0.003 0.000 0.970 121 Q CA 1.072 56.873 55.803 -0.004 0.000 0.855 121 Q CB -0.027 28.713 28.738 0.003 0.000 0.911 121 Q HN 0.169 nan 8.270 nan 0.000 0.438 122 K N 0.750 121.148 120.400 -0.005 0.000 2.057 122 K HA -0.042 4.277 4.320 -0.000 0.000 0.206 122 K C 2.128 178.724 176.600 -0.006 0.000 1.050 122 K CA 0.735 57.020 56.287 -0.002 0.000 0.935 122 K CB -0.538 31.960 32.500 -0.003 0.000 0.715 122 K HN 0.331 nan 8.250 nan 0.000 0.439 123 I N 0.287 120.849 120.570 -0.014 0.000 2.202 123 I HA -0.169 4.000 4.170 -0.000 0.000 0.242 123 I C 2.427 178.529 176.117 -0.025 0.000 1.091 123 I CA 1.614 62.902 61.300 -0.021 0.000 1.368 123 I CB -0.299 37.682 38.000 -0.031 0.000 1.058 123 I HN 0.196 nan 8.210 nan 0.000 0.410 124 I N 0.935 121.488 120.570 -0.027 0.000 2.118 124 I HA -0.386 3.784 4.170 -0.000 0.000 0.241 124 I C 2.669 178.769 176.117 -0.029 0.000 1.070 124 I CA 1.760 63.040 61.300 -0.033 0.000 1.327 124 I CB -0.486 37.502 38.000 -0.021 0.000 1.034 124 I HN 0.240 nan 8.210 nan 0.000 0.405 125 K N 0.818 121.215 120.400 -0.005 0.000 2.063 125 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 125 K C 2.214 178.822 176.600 0.013 0.000 1.048 125 K CA 1.619 57.914 56.287 0.014 0.000 0.928 125 K CB -0.125 32.388 32.500 0.022 0.000 0.713 125 K HN 0.171 nan 8.250 nan 0.000 0.442 126 E N 1.328 121.530 120.200 0.003 0.000 2.031 126 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 126 E C 2.083 178.682 176.600 -0.001 0.000 0.994 126 E CA 1.820 58.223 56.400 0.005 0.000 0.800 126 E CB -0.249 29.451 29.700 0.000 0.000 0.752 126 E HN 0.621 nan 8.360 nan 0.000 0.447 127 I N -1.635 118.922 120.570 -0.022 0.000 2.315 127 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 127 I C 2.360 178.437 176.117 -0.066 0.000 1.117 127 I CA 1.010 62.287 61.300 -0.039 0.000 1.404 127 I CB -0.438 37.531 38.000 -0.051 0.000 1.071 127 I HN -0.032 nan 8.210 nan 0.000 0.419 128 L N 1.012 122.177 121.223 -0.097 0.000 2.291 128 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 128 L C 1.503 178.433 176.870 0.101 0.000 1.120 128 L CA 1.342 56.088 54.840 -0.156 0.000 0.799 128 L CB -0.719 41.214 42.059 -0.211 0.000 0.925 128 L HN 0.359 nan 8.230 nan 0.000 0.446 129 N N -0.811 117.939 118.700 0.084 0.000 2.336 129 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 129 N C 1.083 176.643 175.510 0.084 0.000 1.113 129 N CA 0.467 53.583 53.050 0.109 0.000 0.858 129 N CB 0.620 39.155 38.487 0.080 0.000 0.970 129 N HN 0.246 nan 8.380 nan 0.000 0.471 130 G N 0.131 108.967 108.800 0.060 0.000 2.694 130 G HA2 0.053 4.013 3.960 -0.000 0.000 0.212 130 G HA3 0.053 4.013 3.960 -0.000 0.000 0.212 130 G C 0.868 175.796 174.900 0.047 0.000 2.030 130 G CA -0.090 45.038 45.100 0.046 0.000 0.731 130 G HN -0.109 nan 8.290 nan 0.000 0.795 131 K N 0.465 120.879 120.400 0.023 0.000 2.217 131 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 131 K C 2.552 179.159 176.600 0.011 0.000 1.051 131 K CA 0.449 56.745 56.287 0.016 0.000 0.952 131 K CB -0.385 32.118 32.500 0.004 0.000 0.736 131 K HN 0.186 nan 8.250 nan 0.000 0.453 132 V N 2.544 122.453 119.914 -0.009 0.000 2.233 132 V HA -0.195 3.924 4.120 -0.000 0.000 0.247 132 V C -0.829 175.296 176.094 0.053 0.000 1.050 132 V CA 2.028 64.302 62.300 -0.043 0.000 1.010 132 V CB -1.372 30.336 31.823 -0.193 0.000 0.637 132 V HN 0.189 nan 8.190 nan 0.000 0.444 133 P HA -0.099 nan 4.420 nan 0.000 0.218 133 P C 1.909 179.314 177.300 0.175 0.000 1.148 133 P CA 1.304 64.591 63.100 0.311 0.000 0.822 133 P CB -0.129 31.802 31.700 0.384 0.000 0.784 134 V N 0.142 120.122 119.914 0.110 0.000 2.287 134 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 134 V C 2.729 178.844 176.094 0.035 0.000 1.053 134 V CA 1.693 64.035 62.300 0.069 0.000 1.027 134 V CB -1.168 30.683 31.823 0.047 0.000 0.646 134 V HN 0.039 nan 8.190 nan 0.000 0.447 135 L N -1.092 120.134 121.223 0.004 0.000 2.131 135 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 135 L C 2.347 179.172 176.870 -0.075 0.000 1.087 135 L CA 1.069 55.888 54.840 -0.034 0.000 0.767 135 L CB -0.427 41.603 42.059 -0.047 0.000 0.917 135 L HN 0.286 nan 8.230 nan 0.000 0.441 136 L N -0.192 120.956 121.223 -0.125 0.000 2.079 136 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 136 L C 2.211 178.999 176.870 -0.137 0.000 1.081 136 L CA 1.437 56.100 54.840 -0.295 0.000 0.752 136 L CB -0.504 41.098 42.059 -0.762 0.000 0.896 136 L HN 0.304 nan 8.230 nan 0.000 0.433 137 D N 0.319 120.747 120.400 0.046 0.000 2.117 137 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 137 D C 2.192 178.523 176.300 0.051 0.000 0.982 137 D CA 1.068 55.148 54.000 0.133 0.000 0.828 137 D CB 0.044 40.938 40.800 0.158 0.000 0.967 137 D HN 0.206 nan 8.370 nan 0.000 0.464 138 I N 0.125 120.705 120.570 0.017 0.000 2.208 138 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 138 I C 2.259 178.358 176.117 -0.030 0.000 1.097 138 I CA 0.794 62.092 61.300 -0.004 0.000 1.363 138 I CB -0.098 37.896 38.000 -0.010 0.000 1.051 138 I HN 0.121 nan 8.210 nan 0.000 0.413 139 I N -0.383 120.152 120.570 -0.058 0.000 2.226 139 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 139 I C 2.618 178.693 176.117 -0.070 0.000 1.100 139 I CA 1.191 62.436 61.300 -0.091 0.000 1.374 139 I CB -0.364 37.554 38.000 -0.136 0.000 1.057 139 I HN 0.366 nan 8.210 nan 0.000 0.413 140 C N 0.481 119.765 119.300 -0.027 0.000 2.413 140 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 140 C C 2.745 177.742 174.990 0.012 0.000 1.248 140 C CA 0.730 59.758 59.018 0.017 0.000 1.742 140 C CB -0.972 26.827 27.740 0.098 0.000 2.017 140 C HN 0.484 nan 8.230 nan 0.000 0.481 141 E N 0.740 120.946 120.200 0.011 0.000 2.077 141 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 141 E C 2.336 178.931 176.600 -0.008 0.000 0.989 141 E CA 1.238 57.643 56.400 0.008 0.000 0.800 141 E CB -0.585 29.122 29.700 0.012 0.000 0.746 141 E HN 0.574 nan 8.360 nan 0.000 0.452 142 S N 1.079 116.760 115.700 -0.032 0.000 2.370 142 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 142 S C 2.161 176.732 174.600 -0.048 0.000 1.033 142 S CA 0.842 59.010 58.200 -0.054 0.000 1.011 142 S CB -0.240 62.905 63.200 -0.092 0.000 0.852 142 S HN 0.186 nan 8.310 nan 0.000 0.457 143 L N 1.050 122.244 121.223 -0.049 0.000 2.046 143 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 143 L C 2.569 179.442 176.870 0.005 0.000 1.077 143 L CA 1.178 56.001 54.840 -0.029 0.000 0.747 143 L CB -0.454 41.584 42.059 -0.034 0.000 0.896 143 L HN 0.232 nan 8.230 nan 0.000 0.432 144 K N 0.194 120.599 120.400 0.009 0.000 2.113 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 144 K C 1.972 178.582 176.600 0.016 0.000 1.047 144 K CA 1.514 57.812 56.287 0.019 0.000 0.928 144 K CB -0.132 32.380 32.500 0.020 0.000 0.716 144 K HN 0.314 nan 8.250 nan 0.000 0.446 145 A N 0.730 123.556 122.820 0.010 0.000 2.206 145 A HA -0.010 4.310 4.320 -0.000 0.000 0.211 145 A C 1.001 178.594 177.584 0.014 0.000 1.158 145 A CA 0.217 52.262 52.037 0.013 0.000 0.761 145 A CB -0.063 18.944 19.000 0.013 0.000 0.801 145 A HN 0.207 nan 8.150 nan 0.000 0.473 146 S N 0.110 115.817 115.700 0.012 0.000 2.560 146 S HA 0.192 4.662 4.470 -0.000 0.000 0.284 146 S C 1.529 176.143 174.600 0.023 0.000 1.327 146 S CA 0.457 58.667 58.200 0.018 0.000 1.055 146 S CB 0.590 63.805 63.200 0.025 0.000 0.868 146 S HN 0.657 nan 8.310 nan 0.000 0.506 147 T N 1.847 116.415 114.554 0.023 0.000 3.100 147 T HA 0.367 4.717 4.350 -0.000 0.000 0.253 147 T C 0.815 175.528 174.700 0.021 0.000 1.118 147 T CA 0.272 62.386 62.100 0.022 0.000 1.058 147 T CB -0.130 68.751 68.868 0.023 0.000 0.953 147 T HN 0.659 nan 8.240 nan 0.000 0.515 148 G N 0.270 109.085 108.800 0.024 0.000 3.222 148 G HA2 0.511 4.471 3.960 -0.000 0.000 0.263 148 G HA3 0.511 4.471 3.960 -0.000 0.000 0.263 148 G C 0.021 174.938 174.900 0.027 0.000 1.312 148 G CA -0.738 44.375 45.100 0.022 0.000 0.934 148 G HN -0.097 nan 8.290 nan 0.000 0.577 149 K N -1.047 119.366 120.400 0.022 0.000 2.365 149 K HA 0.244 4.564 4.320 -0.000 0.000 0.197 149 K C 0.531 177.151 176.600 0.033 0.000 1.042 149 K CA 0.174 56.473 56.287 0.020 0.000 0.987 149 K CB -0.259 32.242 32.500 0.002 0.000 0.779 149 K HN 0.100 nan 8.250 nan 0.000 0.484 150 L N -0.863 120.387 121.223 0.045 0.000 2.421 150 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 150 L C 1.641 178.597 176.870 0.144 0.000 1.036 150 L CA -0.166 54.726 54.840 0.086 0.000 0.829 150 L CB 0.050 42.134 42.059 0.041 0.000 1.437 150 L HN -0.052 nan 8.230 nan 0.000 0.488 151 A N 0.098 123.038 122.820 0.199 0.000 1.917 151 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 151 A C 0.502 178.099 177.584 0.023 0.000 1.182 151 A CA 1.636 53.716 52.037 0.072 0.000 0.633 151 A CB -0.293 18.715 19.000 0.014 0.000 0.819 151 A HN 0.341 nan 8.150 nan 0.000 0.448 152 V N -1.386 118.547 119.914 0.032 0.000 2.509 152 V HA 0.601 4.721 4.120 -0.000 0.000 0.289 152 V C 0.577 176.689 176.094 0.030 0.000 1.026 152 V CA -0.337 61.974 62.300 0.018 0.000 0.872 152 V CB 0.160 31.986 31.823 0.006 0.000 1.017 152 V HN 1.454 nan 8.190 nan 0.000 0.436 153 G N 4.409 113.226 108.800 0.029 0.000 2.569 153 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.259 153 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.259 153 G C 0.103 175.018 174.900 0.026 0.000 1.263 153 G CA 0.544 45.661 45.100 0.027 0.000 0.928 153 G HN 0.604 nan 8.290 nan 0.000 0.572 154 D N 0.635 121.047 120.400 0.020 0.000 2.433 154 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 154 D C 0.784 177.089 176.300 0.009 0.000 1.114 154 D CA 0.483 54.491 54.000 0.013 0.000 0.837 154 D CB 0.562 41.367 40.800 0.008 0.000 0.984 154 D HN 0.229 nan 8.370 nan 0.000 0.505 155 K N 0.286 120.695 120.400 0.016 0.000 2.156 155 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 155 K C -0.410 176.202 176.600 0.021 0.000 0.950 155 K CA -0.638 55.658 56.287 0.016 0.000 0.849 155 K CB 2.668 35.180 32.500 0.021 0.000 1.100 155 K HN -0.298 nan 8.250 nan 0.000 0.434 156 V N 2.620 122.542 119.914 0.014 0.000 2.599 156 V HA 0.102 4.222 4.120 -0.000 0.000 0.300 156 V C 0.412 176.522 176.094 0.028 0.000 1.034 156 V CA 0.235 62.544 62.300 0.015 0.000 1.115 156 V CB 0.307 32.129 31.823 -0.001 0.000 0.934 156 V HN 0.996 nan 8.190 nan 0.000 0.485 157 T N 2.049 116.623 114.554 0.032 0.000 2.907 157 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 157 T C 0.577 175.288 174.700 0.019 0.000 1.066 157 T CA -0.730 61.388 62.100 0.031 0.000 1.012 157 T CB 1.472 70.360 68.868 0.033 0.000 1.184 157 T HN 0.269 nan 8.240 nan 0.000 0.522 158 L N 1.361 122.592 121.223 0.013 0.000 2.127 158 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 158 L C 2.701 179.564 176.870 -0.011 0.000 1.089 158 L CA 2.441 57.280 54.840 -0.002 0.000 0.757 158 L CB -1.413 40.647 42.059 0.002 0.000 0.899 158 L HN 0.934 nan 8.230 nan 0.000 0.434 159 A N -0.689 122.122 122.820 -0.015 0.000 1.908 159 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 159 A C 2.008 179.576 177.584 -0.026 0.000 1.181 159 A CA 1.987 53.999 52.037 -0.042 0.000 0.627 159 A CB -0.852 18.111 19.000 -0.062 0.000 0.818 159 A HN 0.568 nan 8.150 nan 0.000 0.445 160 D N 0.118 120.548 120.400 0.050 0.000 2.133 160 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 160 D C 1.979 178.352 176.300 0.122 0.000 0.997 160 D CA 1.537 55.647 54.000 0.184 0.000 0.840 160 D CB -0.320 40.588 40.800 0.181 0.000 0.947 160 D HN 0.520 nan 8.370 nan 0.000 0.452 161 L N 0.424 121.669 121.223 0.037 0.000 2.068 161 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 161 L C 2.694 179.549 176.870 -0.025 0.000 1.076 161 L CA 0.454 55.296 54.840 0.003 0.000 0.753 161 L CB -0.563 41.479 42.059 -0.028 0.000 0.910 161 L HN -0.112 nan 8.230 nan 0.000 0.439 162 V N 0.317 120.207 119.914 -0.040 0.000 2.392 162 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 162 V C 2.464 178.507 176.094 -0.084 0.000 1.059 162 V CA 1.667 63.930 62.300 -0.062 0.000 1.051 162 V CB -0.452 31.336 31.823 -0.057 0.000 0.658 162 V HN 0.306 nan 8.190 nan 0.000 0.455 163 L N -0.085 121.086 121.223 -0.087 0.000 1.994 163 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 163 L C 2.218 179.029 176.870 -0.098 0.000 1.071 163 L CA 1.891 56.655 54.840 -0.127 0.000 0.745 163 L CB -0.590 41.334 42.059 -0.225 0.000 0.892 163 L HN 0.191 nan 8.230 nan 0.000 0.431 164 I N -0.366 120.186 120.570 -0.029 0.000 2.208 164 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 164 I C 2.549 178.605 176.117 -0.101 0.000 1.097 164 I CA 1.392 62.678 61.300 -0.023 0.000 1.363 164 I CB -0.769 37.249 38.000 0.029 0.000 1.051 164 I HN 0.413 nan 8.210 nan 0.000 0.413 165 A N 0.421 123.164 122.820 -0.129 0.000 1.902 165 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 165 A C 2.380 179.736 177.584 -0.379 0.000 1.181 165 A CA 1.703 53.597 52.037 -0.238 0.000 0.623 165 A CB -0.864 18.023 19.000 -0.190 0.000 0.818 165 A HN 0.267 nan 8.150 nan 0.000 0.443 166 V N 0.560 120.322 119.914 -0.253 0.000 2.427 166 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 166 V C 2.389 178.351 176.094 -0.221 0.000 1.051 166 V CA 1.433 63.593 62.300 -0.234 0.000 1.048 166 V CB -0.682 31.047 31.823 -0.157 0.000 0.666 166 V HN 0.491 nan 8.190 nan 0.000 0.456 167 I N 0.506 120.967 120.570 -0.182 0.000 2.286 167 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 167 I C 2.273 178.307 176.117 -0.139 0.000 1.115 167 I CA 1.589 62.802 61.300 -0.146 0.000 1.392 167 I CB -1.293 36.634 38.000 -0.121 0.000 1.065 167 I HN 0.335 nan 8.210 nan 0.000 0.418 168 D N -0.102 120.189 120.400 -0.182 0.000 2.149 168 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 168 D C 2.143 178.331 176.300 -0.187 0.000 0.990 168 D CA 1.338 55.231 54.000 -0.178 0.000 0.839 168 D CB -0.363 40.310 40.800 -0.211 0.000 0.948 168 D HN 0.521 nan 8.370 nan 0.000 0.460 169 H N -0.574 118.302 119.070 -0.323 0.000 2.389 169 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 169 H C 2.219 177.332 175.328 -0.358 0.000 1.081 169 H CA 0.516 56.208 56.048 -0.594 0.000 1.345 169 H CB 0.314 29.323 29.762 -1.255 0.000 1.393 169 H HN -0.058 nan 8.280 nan 0.000 0.520 170 V N 0.736 120.579 119.914 -0.118 0.000 2.287 170 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 170 V C 2.704 178.786 176.094 -0.019 0.000 1.053 170 V CA 2.280 64.533 62.300 -0.077 0.000 1.027 170 V CB -0.759 31.004 31.823 -0.100 0.000 0.646 170 V HN 0.701 nan 8.190 nan 0.000 0.447 171 T N -2.852 111.703 114.554 0.001 0.000 2.995 171 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 171 T C 1.462 176.192 174.700 0.050 0.000 1.091 171 T CA 1.261 63.389 62.100 0.047 0.000 1.128 171 T CB -0.417 68.481 68.868 0.049 0.000 0.891 171 T HN 0.404 nan 8.240 nan 0.000 0.492 172 D N 1.498 121.924 120.400 0.043 0.000 2.178 172 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 172 D C 1.989 178.345 176.300 0.093 0.000 0.980 172 D CA 0.813 54.861 54.000 0.080 0.000 0.842 172 D CB -0.173 40.702 40.800 0.126 0.000 0.948 172 D HN 0.424 nan 8.370 nan 0.000 0.472 173 L N -0.592 120.683 121.223 0.086 0.000 2.162 173 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 173 L C 0.509 177.405 176.870 0.044 0.000 1.086 173 L CA 0.572 55.451 54.840 0.065 0.000 0.778 173 L CB 0.227 42.310 42.059 0.041 0.000 0.928 173 L HN -0.105 nan 8.230 nan 0.000 0.446 174 D N -0.917 119.517 120.400 0.056 0.000 2.470 174 D HA 0.137 4.777 4.640 -0.000 0.000 0.233 174 D C 0.309 176.695 176.300 0.144 0.000 1.372 174 D CA -0.304 53.761 54.000 0.109 0.000 0.994 174 D CB 1.376 42.269 40.800 0.155 0.000 1.377 174 D HN -0.262 nan 8.370 nan 0.000 0.586 175 K N 1.104 121.572 120.400 0.114 0.000 2.152 175 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 175 K C 1.114 177.791 176.600 0.129 0.000 1.048 175 K CA 1.187 57.536 56.287 0.104 0.000 0.933 175 K CB 0.247 32.792 32.500 0.075 0.000 0.721 175 K HN 0.381 nan 8.250 nan 0.000 0.447 176 E N -0.958 119.330 120.200 0.147 0.000 2.465 176 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 176 E C 0.974 177.678 176.600 0.173 0.000 1.028 176 E CA -0.150 56.330 56.400 0.134 0.000 0.899 176 E CB -0.115 29.636 29.700 0.086 0.000 1.032 176 E HN 0.192 nan 8.360 nan 0.000 0.468 177 F N 1.270 121.277 119.950 0.095 0.000 2.202 177 F HA -0.167 4.359 4.527 -0.001 0.000 0.301 177 F C 1.590 177.513 175.800 0.205 0.000 1.082 177 F CA 1.163 59.237 58.000 0.123 0.000 1.313 177 F CB 0.282 39.342 39.000 0.100 0.000 1.024 177 F HN 0.012 nan 8.300 nan 0.000 0.495 178 L N -0.386 121.015 121.223 0.297 0.000 2.567 178 L HA 0.075 4.414 4.340 -0.000 0.000 0.225 178 L C 0.503 177.576 176.870 0.338 0.000 1.119 178 L CA 0.428 55.486 54.840 0.364 0.000 0.871 178 L CB -1.826 40.400 42.059 0.278 0.000 1.036 178 L HN -0.073 nan 8.230 nan 0.000 0.459 179 T N 1.068 115.724 114.554 0.171 0.000 2.829 179 T HA 0.307 4.657 4.350 -0.000 0.000 0.293 179 T C 1.300 175.992 174.700 -0.013 0.000 0.970 179 T CA 0.849 62.989 62.100 0.066 0.000 1.168 179 T CB 0.763 69.651 68.868 0.033 0.000 0.911 179 T HN 0.574 nan 8.240 nan 0.000 0.535 180 G N 2.994 111.759 108.800 -0.058 0.000 2.162 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 180 G C 0.079 174.919 174.900 -0.100 0.000 0.976 180 G CA 0.312 45.360 45.100 -0.086 0.000 0.655 180 G HN 0.660 nan 8.290 nan 0.000 0.533 181 K N -1.773 118.593 120.400 -0.057 0.000 2.433 181 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 181 K C 0.109 176.702 176.600 -0.013 0.000 1.015 181 K CA -1.210 54.928 56.287 -0.248 0.000 0.860 181 K CB 1.393 33.512 32.500 -0.634 0.000 1.359 181 K HN 0.323 nan 8.250 nan 0.000 0.452 182 Y N -0.743 119.597 120.300 0.067 0.000 3.001 182 Y HA -0.195 4.354 4.550 -0.001 0.000 0.199 182 Y C -1.609 174.365 175.900 0.123 0.000 1.320 182 Y CA -0.488 57.642 58.100 0.050 0.000 0.974 182 Y CB -1.724 36.724 38.460 -0.021 0.000 1.291 182 Y HN 0.558 nan 8.280 nan 0.000 0.465 183 P HA -0.203 nan 4.420 nan 0.000 0.216 183 P C 1.090 178.500 177.300 0.182 0.000 1.150 183 P CA 1.981 65.211 63.100 0.217 0.000 0.843 183 P CB 0.327 32.087 31.700 0.101 0.000 0.787 184 E N -0.163 120.117 120.200 0.133 0.000 2.085 184 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 184 E C 2.187 178.844 176.600 0.094 0.000 0.994 184 E CA 1.008 57.467 56.400 0.099 0.000 0.801 184 E CB -0.889 28.852 29.700 0.069 0.000 0.743 184 E HN 0.298 nan 8.360 nan 0.000 0.453 185 I N 0.357 120.957 120.570 0.050 0.000 2.252 185 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 185 I C 2.183 178.291 176.117 -0.014 0.000 1.102 185 I CA 0.985 62.265 61.300 -0.034 0.000 1.385 185 I CB -0.295 37.612 38.000 -0.154 0.000 1.064 185 I HN 0.239 nan 8.210 nan 0.000 0.414 186 H N 0.644 119.776 119.070 0.104 0.000 2.321 186 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 186 H C 2.150 177.518 175.328 0.068 0.000 1.087 186 H CA 1.539 57.635 56.048 0.079 0.000 1.319 186 H CB -0.195 29.606 29.762 0.064 0.000 1.379 186 H HN 0.123 nan 8.280 nan 0.000 0.501 187 K N 0.539 121.053 120.400 0.190 0.000 2.097 187 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 187 K C 2.218 178.872 176.600 0.091 0.000 1.049 187 K CA 1.518 57.874 56.287 0.116 0.000 0.933 187 K CB -0.359 32.199 32.500 0.097 0.000 0.717 187 K HN 0.376 nan 8.250 nan 0.000 0.442 188 H N -0.204 118.882 119.070 0.028 0.000 2.321 188 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 188 H C 2.127 177.458 175.328 0.005 0.000 1.087 188 H CA 2.217 58.269 56.048 0.006 0.000 1.319 188 H CB 0.012 29.766 29.762 -0.014 0.000 1.379 188 H HN 0.160 nan 8.280 nan 0.000 0.501 189 R N 0.421 120.934 120.500 0.021 0.000 2.083 189 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 189 R C 2.212 178.475 176.300 -0.062 0.000 1.137 189 R CA 1.991 58.075 56.100 -0.028 0.000 0.951 189 R CB -0.073 30.262 30.300 0.057 0.000 0.851 189 R HN 0.568 nan 8.270 nan 0.000 0.434 190 E N -0.006 120.186 120.200 -0.014 0.000 2.038 190 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 190 E C 1.846 178.414 176.600 -0.053 0.000 1.000 190 E CA 1.504 57.894 56.400 -0.015 0.000 0.803 190 E CB -0.160 29.546 29.700 0.010 0.000 0.750 190 E HN 0.388 nan 8.360 nan 0.000 0.448 191 N N 0.818 119.471 118.700 -0.078 0.000 2.120 191 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 191 N C 1.822 177.254 175.510 -0.129 0.000 1.024 191 N CA 0.661 53.657 53.050 -0.090 0.000 0.852 191 N CB -0.387 38.050 38.487 -0.083 0.000 1.003 191 N HN 0.072 nan 8.380 nan 0.000 0.424 192 L N 1.153 122.237 121.223 -0.231 0.000 2.017 192 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 192 L C 1.938 178.745 176.870 -0.105 0.000 1.073 192 L CA 1.390 56.102 54.840 -0.213 0.000 0.745 192 L CB -0.622 41.235 42.059 -0.336 0.000 0.894 192 L HN 0.125 nan 8.230 nan 0.000 0.432 193 L N -0.790 120.384 121.223 -0.081 0.000 2.093 193 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 193 L C 2.672 179.525 176.870 -0.028 0.000 1.085 193 L CA 1.102 55.920 54.840 -0.037 0.000 0.755 193 L CB -1.188 40.859 42.059 -0.020 0.000 0.904 193 L HN 0.388 nan 8.230 nan 0.000 0.435 194 A N 0.604 123.403 122.820 -0.035 0.000 1.902 194 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 194 A C 2.548 180.117 177.584 -0.024 0.000 1.181 194 A CA 2.162 54.184 52.037 -0.025 0.000 0.623 194 A CB -0.609 18.376 19.000 -0.025 0.000 0.818 194 A HN 0.523 nan 8.150 nan 0.000 0.443 195 S N -1.766 113.914 115.700 -0.035 0.000 2.461 195 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 195 S C 0.975 175.561 174.600 -0.023 0.000 1.005 195 S CA 1.007 59.190 58.200 -0.029 0.000 0.942 195 S CB -0.228 62.950 63.200 -0.037 0.000 0.776 195 S HN 0.468 nan 8.310 nan 0.000 0.514 196 S N 1.978 117.664 115.700 -0.024 0.000 2.252 196 S HA 0.525 4.995 4.470 -0.000 0.000 0.187 196 S C -2.275 172.323 174.600 -0.004 0.000 1.587 196 S CA -1.520 56.671 58.200 -0.016 0.000 1.215 196 S CB 0.952 64.140 63.200 -0.020 0.000 1.085 196 S HN 0.083 nan 8.310 nan 0.000 0.466 197 P HA -0.121 nan 4.420 nan 0.000 0.216 197 P C 1.395 178.707 177.300 0.021 0.000 1.150 197 P CA 1.097 64.202 63.100 0.008 0.000 0.843 197 P CB 0.143 31.845 31.700 0.004 0.000 0.787 198 R N -1.122 119.388 120.500 0.017 0.000 2.083 198 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 198 R C 2.239 178.576 176.300 0.063 0.000 1.137 198 R CA 1.254 57.372 56.100 0.029 0.000 0.951 198 R CB -1.263 29.039 30.300 0.003 0.000 0.851 198 R HN 0.167 nan 8.270 nan 0.000 0.434 199 L N 0.415 121.665 121.223 0.044 0.000 2.056 199 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 199 L C 2.265 179.209 176.870 0.124 0.000 1.078 199 L CA 1.790 56.681 54.840 0.085 0.000 0.749 199 L CB -0.535 41.544 42.059 0.033 0.000 0.901 199 L HN 0.149 nan 8.230 nan 0.000 0.433 200 A N -0.507 122.352 122.820 0.065 0.000 1.883 200 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 200 A C 2.459 180.075 177.584 0.053 0.000 1.186 200 A CA 2.177 54.242 52.037 0.047 0.000 0.624 200 A CB -0.665 18.348 19.000 0.021 0.000 0.822 200 A HN 0.486 nan 8.150 nan 0.000 0.444 201 K N -1.773 118.665 120.400 0.064 0.000 2.057 201 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 201 K C 1.969 178.615 176.600 0.077 0.000 1.049 201 K CA 1.754 58.075 56.287 0.057 0.000 0.931 201 K CB -0.395 32.138 32.500 0.055 0.000 0.714 201 K HN 0.574 nan 8.250 nan 0.000 0.440 202 Y N 1.382 121.686 120.300 0.008 0.000 2.145 202 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 202 Y C 1.748 177.657 175.900 0.014 0.000 1.145 202 Y CA 1.634 59.745 58.100 0.018 0.000 1.148 202 Y CB -0.131 38.347 38.460 0.031 0.000 0.981 202 Y HN 0.007 nan 8.280 nan 0.000 0.507 203 L N -0.841 120.364 121.223 -0.030 0.000 2.141 203 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 203 L C 2.508 179.303 176.870 -0.125 0.000 1.094 203 L CA 1.378 56.149 54.840 -0.115 0.000 0.763 203 L CB -0.588 41.482 42.059 0.018 0.000 0.908 203 L HN 0.157 nan 8.230 nan 0.000 0.437 204 S N -0.570 115.087 115.700 -0.072 0.000 2.387 204 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 204 S C 1.446 175.999 174.600 -0.079 0.000 1.026 204 S CA 1.023 59.189 58.200 -0.057 0.000 0.972 204 S CB -0.140 63.045 63.200 -0.025 0.000 0.814 204 S HN 0.418 nan 8.310 nan 0.000 0.477 205 D N 1.024 121.362 120.400 -0.102 0.000 2.224 205 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 205 D C 0.736 176.952 176.300 -0.141 0.000 0.965 205 D CA 0.350 54.291 54.000 -0.099 0.000 0.852 205 D CB -0.150 40.606 40.800 -0.072 0.000 0.947 205 D HN 0.237 nan 8.370 nan 0.000 0.494 206 R N 0.908 121.262 120.500 -0.243 0.000 2.523 206 R HA 0.144 4.484 4.340 -0.000 0.000 0.281 206 R C 0.404 176.632 176.300 -0.119 0.000 0.969 206 R CA -0.016 55.937 56.100 -0.245 0.000 1.093 206 R CB 0.436 30.547 30.300 -0.315 0.000 0.917 206 R HN 0.033 nan 8.270 nan 0.000 0.408 207 A N 0.000 122.773 122.820 -0.078 0.000 2.254 207 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 207 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 207 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486