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 1ioo_1_B DATA FIRST_RESID 1 DATA SEQUENCE DFEYLQLVLT WPASFcYANH cERIAPNNFT IHGLWPDNVK TRLHNcKPKP DATA SEQUENCE TYSYFTGKML NDLDKHWMQL KFEQDYGRTE QPSWKYQYIK HGScCQKRYN DATA SEQUENCE QNTYFGLALR LKDKFDLLRT LQTHRIIPGS SYTFQDIFDA IKTVSQENPD DATA SEQUENCE IKcAEVTKGT PELYEIGIcF TPNADSMFRc PQSDTcDKTA KVLFRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 2 F N 1.172 121.101 119.950 -0.035 0.000 2.399 2 F HA 0.582 5.109 4.527 -0.000 0.000 0.313 2 F C 1.300 177.053 175.800 -0.078 0.000 1.202 2 F CA -0.230 57.732 58.000 -0.064 0.000 1.192 2 F CB 0.548 39.499 39.000 -0.082 0.000 1.256 2 F HN 0.298 nan 8.300 nan 0.000 0.558 3 E N -0.422 119.772 120.200 -0.009 0.000 2.340 3 E HA 0.101 4.451 4.350 -0.000 0.000 0.198 3 E C -1.160 175.277 176.600 -0.272 0.000 0.961 3 E CA 0.291 56.601 56.400 -0.150 0.000 0.905 3 E CB 0.400 30.114 29.700 0.022 0.000 0.884 3 E HN 0.694 nan 8.360 nan 0.000 0.491 4 Y N -1.923 118.346 120.300 -0.051 0.000 2.656 4 Y HA 0.522 5.071 4.550 -0.000 0.000 0.334 4 Y C -1.599 174.512 175.900 0.351 0.000 1.179 4 Y CA -1.379 56.668 58.100 -0.089 0.000 1.050 4 Y CB 0.882 39.037 38.460 -0.508 0.000 1.308 4 Y HN -0.297 nan 8.280 nan 0.000 0.456 5 L N 2.916 124.434 121.223 0.493 0.000 2.296 5 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 5 L C -0.596 176.546 176.870 0.453 0.000 1.023 5 L CA -0.698 54.370 54.840 0.380 0.000 0.812 5 L CB 1.942 44.210 42.059 0.348 0.000 1.223 5 L HN 0.764 nan 8.230 nan 0.000 0.421 6 Q N 3.769 123.753 119.800 0.307 0.000 2.368 6 Q HA 0.340 4.680 4.340 -0.000 0.000 0.263 6 Q C -1.156 174.823 176.000 -0.035 0.000 1.009 6 Q CA -0.916 55.026 55.803 0.231 0.000 0.818 6 Q CB 1.664 30.571 28.738 0.281 0.000 1.239 6 Q HN 0.507 nan 8.270 nan 0.000 0.464 7 L N 5.308 126.547 121.223 0.027 0.000 2.369 7 L HA 0.298 4.638 4.340 -0.000 0.000 0.279 7 L C -1.348 175.352 176.870 -0.282 0.000 1.108 7 L CA 0.092 54.852 54.840 -0.134 0.000 0.852 7 L CB 1.087 43.180 42.059 0.057 0.000 1.169 7 L HN 0.438 nan 8.230 nan 0.000 0.452 8 V N 7.254 126.885 119.914 -0.472 0.000 2.328 8 V HA 0.367 4.487 4.120 -0.000 0.000 0.278 8 V C 0.092 176.008 176.094 -0.297 0.000 1.021 8 V CA -0.520 61.505 62.300 -0.460 0.000 0.838 8 V CB 1.139 32.498 31.823 -0.773 0.000 0.999 8 V HN 0.579 nan 8.190 nan 0.000 0.447 9 L N 5.243 126.354 121.223 -0.186 0.000 2.296 9 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 9 L C 0.655 177.587 176.870 0.103 0.000 1.023 9 L CA -0.367 54.445 54.840 -0.046 0.000 0.812 9 L CB 2.034 44.065 42.059 -0.045 0.000 1.223 9 L HN 0.736 nan 8.230 nan 0.000 0.421 10 T N -1.374 113.240 114.554 0.100 0.000 2.909 10 T HA 0.166 4.516 4.350 -0.000 0.000 0.286 10 T C -0.436 174.408 174.700 0.239 0.000 1.002 10 T CA -0.639 61.502 62.100 0.067 0.000 1.074 10 T CB 1.529 70.318 68.868 -0.132 0.000 0.984 10 T HN 0.618 nan 8.240 nan 0.000 0.495 11 W N 4.627 125.908 121.300 -0.031 0.000 2.317 11 W HA 0.274 4.934 4.660 0.000 0.000 0.327 11 W C -2.441 174.041 176.519 -0.060 0.000 1.036 11 W CA -2.920 54.328 57.345 -0.162 0.000 1.419 11 W CB 1.158 30.582 29.460 -0.060 0.000 1.253 11 W HN 0.635 nan 8.180 nan 0.000 0.392 12 P HA -0.305 nan 4.420 nan 0.000 0.217 12 P C 1.648 178.726 177.300 -0.370 0.000 1.158 12 P CA 3.411 66.275 63.100 -0.393 0.000 0.887 12 P CB 0.086 31.532 31.700 -0.423 0.000 0.792 13 A N -0.995 121.352 122.820 -0.788 0.000 1.917 13 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 13 A C 2.527 180.084 177.584 -0.045 0.000 1.182 13 A CA 2.460 54.254 52.037 -0.404 0.000 0.633 13 A CB -1.656 17.074 19.000 -0.449 0.000 0.819 13 A HN 0.248 nan 8.150 nan 0.000 0.448 14 S N -1.884 113.854 115.700 0.063 0.000 2.357 14 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 14 S C 1.758 176.583 174.600 0.373 0.000 1.031 14 S CA 1.262 59.671 58.200 0.349 0.000 0.982 14 S CB -0.514 63.018 63.200 0.555 0.000 0.853 14 S HN 0.553 nan 8.310 nan 0.000 0.458 15 F N 1.793 121.806 119.950 0.106 0.000 2.120 15 F HA -0.158 4.368 4.527 -0.000 0.000 0.300 15 F C 2.210 178.095 175.800 0.140 0.000 1.095 15 F CA 1.691 59.752 58.000 0.102 0.000 1.249 15 F CB -0.465 38.484 39.000 -0.085 0.000 0.995 15 F HN 0.300 nan 8.300 nan 0.000 0.480 16 c N -0.842 117.912 118.600 0.256 0.000 2.576 16 c HA -0.001 4.569 4.570 -0.000 0.000 0.267 16 c C 2.133 176.291 174.090 0.114 0.000 1.364 16 c CA 0.071 56.486 56.329 0.145 0.000 1.723 16 c CB -2.044 40.534 42.510 0.114 0.000 1.778 16 c HN 0.631 nan 8.230 nan 0.000 0.572 17 Y N 1.320 121.645 120.300 0.042 0.000 2.389 17 Y HA 0.301 4.850 4.550 -0.000 0.000 0.292 17 Y C 2.368 178.282 175.900 0.023 0.000 1.117 17 Y CA 1.273 59.397 58.100 0.041 0.000 1.195 17 Y CB -0.228 38.276 38.460 0.073 0.000 1.076 17 Y HN 0.150 nan 8.280 nan 0.000 0.548 18 A N -0.218 122.654 122.820 0.087 0.000 2.132 18 A HA 0.168 4.488 4.320 -0.000 0.000 0.213 18 A C 0.385 177.890 177.584 -0.132 0.000 1.154 18 A CA 0.231 52.253 52.037 -0.025 0.000 0.753 18 A CB -0.246 18.781 19.000 0.045 0.000 0.826 18 A HN 0.395 nan 8.150 nan 0.000 0.469 19 N N -1.257 117.331 118.700 -0.187 0.000 2.405 19 N HA 0.276 5.015 4.740 -0.000 0.000 0.285 19 N C -1.471 173.977 175.510 -0.103 0.000 1.262 19 N CA -0.555 52.356 53.050 -0.231 0.000 0.773 19 N CB 0.962 39.103 38.487 -0.577 0.000 1.490 19 N HN 0.293 nan 8.380 nan 0.000 0.486 20 H N -0.095 118.890 119.070 -0.142 0.000 2.690 20 H HA 0.393 4.949 4.556 -0.000 0.000 0.314 20 H C -0.814 174.486 175.328 -0.048 0.000 1.069 20 H CA 0.113 56.104 56.048 -0.094 0.000 1.436 20 H CB 0.294 29.994 29.762 -0.103 0.000 1.462 20 H HN 0.362 nan 8.280 nan 0.000 0.511 21 c N 4.723 123.027 118.600 -0.493 0.000 2.493 21 c HA 0.278 4.848 4.570 -0.000 0.000 0.326 21 c C 0.947 174.762 174.090 -0.458 0.000 1.200 21 c CA -0.645 55.498 56.329 -0.310 0.000 1.739 21 c CB 1.705 44.179 42.510 -0.061 0.000 2.300 21 c HN 0.887 nan 8.230 nan 0.000 0.500 22 E N 0.642 120.693 120.200 -0.248 0.000 2.489 22 E HA 0.133 4.483 4.350 -0.000 0.000 0.204 22 E C 0.390 176.956 176.600 -0.057 0.000 1.006 22 E CA 0.186 56.495 56.400 -0.153 0.000 0.936 22 E CB 0.396 30.045 29.700 -0.085 0.000 1.002 22 E HN 0.499 nan 8.360 nan 0.000 0.488 23 R N 0.402 120.878 120.500 -0.039 0.000 2.787 23 R HA 0.485 4.825 4.340 -0.000 0.000 0.271 23 R C 0.386 176.673 176.300 -0.023 0.000 0.993 23 R CA -0.909 55.186 56.100 -0.008 0.000 0.993 23 R CB 1.234 31.545 30.300 0.018 0.000 1.155 23 R HN -0.048 nan 8.270 nan 0.000 0.486 24 I N 1.822 122.380 120.570 -0.019 0.000 2.471 24 I HA 0.065 4.235 4.170 -0.000 0.000 0.286 24 I C 0.761 176.849 176.117 -0.048 0.000 1.079 24 I CA -0.236 61.045 61.300 -0.031 0.000 1.398 24 I CB 1.034 39.018 38.000 -0.027 0.000 1.403 24 I HN 0.523 nan 8.210 nan 0.000 0.530 25 A N 8.974 131.754 122.820 -0.067 0.000 2.484 25 A HA 0.340 4.660 4.320 -0.000 0.000 0.268 25 A C -2.215 175.270 177.584 -0.165 0.000 1.114 25 A CA -0.929 51.037 52.037 -0.119 0.000 0.780 25 A CB -0.667 18.245 19.000 -0.145 0.000 1.061 25 A HN 0.432 nan 8.150 nan 0.000 0.505 26 P HA 0.107 nan 4.420 nan 0.000 0.269 26 P C -0.152 176.982 177.300 -0.278 0.000 1.215 26 P CA -0.036 62.967 63.100 -0.162 0.000 0.780 26 P CB 0.416 32.049 31.700 -0.112 0.000 0.898 27 N N 0.683 119.267 118.700 -0.194 0.000 2.389 27 N HA 0.108 4.848 4.740 -0.000 0.000 0.237 27 N C -0.137 175.323 175.510 -0.082 0.000 1.148 27 N CA 0.078 53.004 53.050 -0.207 0.000 0.854 27 N CB -0.358 38.085 38.487 -0.072 0.000 1.115 27 N HN 0.269 nan 8.380 nan 0.000 0.492 28 N N -0.355 118.273 118.700 -0.120 0.000 2.708 28 N HA 0.324 5.064 4.740 -0.000 0.000 0.257 28 N C -1.367 174.203 175.510 0.099 0.000 1.373 28 N CA -0.778 52.361 53.050 0.147 0.000 0.843 28 N CB 0.780 39.369 38.487 0.170 0.000 1.503 28 N HN -0.184 nan 8.380 nan 0.000 0.504 29 F N 0.594 120.765 119.950 0.369 0.000 2.563 29 F HA 0.220 4.746 4.527 -0.000 0.000 0.363 29 F C 1.553 177.426 175.800 0.121 0.000 1.123 29 F CA 0.461 58.625 58.000 0.274 0.000 1.307 29 F CB 0.620 39.750 39.000 0.216 0.000 1.115 29 F HN 0.333 nan 8.300 nan 0.000 0.592 30 T N 0.360 115.045 114.554 0.218 0.000 2.916 30 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 30 T C -0.478 174.224 174.700 0.003 0.000 1.064 30 T CA -1.012 61.152 62.100 0.106 0.000 1.011 30 T CB 1.291 70.189 68.868 0.050 0.000 1.152 30 T HN 0.354 nan 8.240 nan 0.000 0.510 31 I N 2.366 122.859 120.570 -0.128 0.000 2.496 31 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 31 I C 1.600 177.351 176.117 -0.610 0.000 1.080 31 I CA -0.458 60.549 61.300 -0.487 0.000 1.404 31 I CB 0.621 38.088 38.000 -0.888 0.000 1.403 31 I HN 0.805 nan 8.210 nan 0.000 0.539 32 H N 5.186 123.929 119.070 -0.545 0.000 2.557 32 H HA 0.306 4.862 4.556 -0.000 0.000 0.281 32 H C 0.409 175.638 175.328 -0.166 0.000 0.990 32 H CA 0.747 56.647 56.048 -0.247 0.000 1.278 32 H CB 1.234 30.937 29.762 -0.098 0.000 1.451 32 H HN 0.711 nan 8.280 nan 0.000 0.516 33 G N 0.660 109.150 108.800 -0.517 0.000 2.466 33 G HA2 0.354 4.314 3.960 -0.000 0.000 0.291 33 G HA3 0.354 4.314 3.960 -0.000 0.000 0.291 33 G C -2.352 172.193 174.900 -0.592 0.000 1.460 33 G CA -0.647 44.234 45.100 -0.365 0.000 0.791 33 G HN 0.162 nan 8.290 nan 0.000 0.505 34 L N 0.594 121.678 121.223 -0.230 0.000 2.427 34 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 34 L C -1.642 175.338 176.870 0.185 0.000 0.989 34 L CA -1.105 53.625 54.840 -0.183 0.000 0.865 34 L CB 0.756 42.627 42.059 -0.313 0.000 1.209 34 L HN 0.516 nan 8.230 nan 0.000 0.430 35 W N 6.095 127.326 121.300 -0.115 0.000 2.329 35 W HA 0.510 5.170 4.660 -0.000 0.000 0.312 35 W C -2.425 173.986 176.519 -0.179 0.000 1.054 35 W CA -3.183 54.049 57.345 -0.188 0.000 1.245 35 W CB 0.846 30.116 29.460 -0.318 0.000 1.255 35 W HN 0.382 nan 8.180 nan 0.000 0.436 36 P HA 0.138 nan 4.420 nan 0.000 0.276 36 P C -0.161 176.926 177.300 -0.356 0.000 1.230 36 P CA 0.550 63.277 63.100 -0.621 0.000 0.776 36 P CB 1.299 32.278 31.700 -1.201 0.000 0.888 37 D N 1.507 121.659 120.400 -0.414 0.000 2.643 37 D HA 0.366 5.006 4.640 -0.000 0.000 0.283 37 D C -1.012 175.026 176.300 -0.437 0.000 1.242 37 D CA -0.313 53.442 54.000 -0.410 0.000 0.863 37 D CB 1.571 42.099 40.800 -0.453 0.000 1.382 37 D HN 0.147 nan 8.370 nan 0.000 0.444 38 N N -0.516 118.108 118.700 -0.126 0.000 2.381 38 N HA 0.303 5.043 4.740 -0.000 0.000 0.294 38 N C 0.774 176.483 175.510 0.331 0.000 1.216 38 N CA -0.453 52.655 53.050 0.098 0.000 0.803 38 N CB 2.120 40.667 38.487 0.100 0.000 1.372 38 N HN 0.062 nan 8.380 nan 0.000 0.500 39 V N 1.348 121.484 119.914 0.371 0.000 2.719 39 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 39 V C 1.805 178.036 176.094 0.228 0.000 1.065 39 V CA 1.487 64.004 62.300 0.362 0.000 1.086 39 V CB -0.226 31.791 31.823 0.323 0.000 0.700 39 V HN 0.558 nan 8.190 nan 0.000 0.467 40 K N -0.764 119.742 120.400 0.175 0.000 2.166 40 K HA 0.102 4.421 4.320 -0.000 0.000 0.201 40 K C 0.884 177.554 176.600 0.117 0.000 1.052 40 K CA 0.897 57.259 56.287 0.126 0.000 0.969 40 K CB 0.301 32.860 32.500 0.099 0.000 0.761 40 K HN 0.412 nan 8.250 nan 0.000 0.459 41 T N -0.394 114.233 114.554 0.122 0.000 2.853 41 T HA 0.205 4.555 4.350 -0.000 0.000 0.311 41 T C -1.734 173.039 174.700 0.121 0.000 1.307 41 T CA -0.844 61.322 62.100 0.110 0.000 1.019 41 T CB 1.527 70.445 68.868 0.085 0.000 1.264 41 T HN 0.068 nan 8.240 nan 0.000 0.497 42 R N 2.406 122.982 120.500 0.127 0.000 2.522 42 R HA 0.376 4.716 4.340 -0.000 0.000 0.284 42 R C -0.825 175.575 176.300 0.166 0.000 1.032 42 R CA -0.323 55.862 56.100 0.141 0.000 1.049 42 R CB 0.094 30.460 30.300 0.110 0.000 0.956 42 R HN 0.429 nan 8.270 nan 0.000 0.422 43 L N 6.585 127.877 121.223 0.116 0.000 2.282 43 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 43 L C -0.901 176.000 176.870 0.053 0.000 1.033 43 L CA 0.013 54.877 54.840 0.040 0.000 0.807 43 L CB 1.051 43.100 42.059 -0.017 0.000 1.209 43 L HN 0.835 nan 8.230 nan 0.000 0.423 44 H N 2.148 121.128 119.070 -0.151 0.000 3.003 44 H HA 0.300 4.855 4.556 -0.000 0.000 0.327 44 H C -0.573 174.608 175.328 -0.244 0.000 1.353 44 H CA -0.762 55.121 56.048 -0.276 0.000 1.142 44 H CB 0.443 30.009 29.762 -0.327 0.000 1.864 44 H HN 0.615 nan 8.280 nan 0.000 0.529 45 N N -0.445 118.076 118.700 -0.298 0.000 2.688 45 N HA -0.169 4.571 4.740 -0.000 0.000 0.258 45 N C -0.547 174.803 175.510 -0.266 0.000 1.016 45 N CA 1.044 53.937 53.050 -0.260 0.000 0.747 45 N CB -1.349 37.049 38.487 -0.148 0.000 0.895 45 N HN 0.564 nan 8.380 nan 0.000 0.543 46 c N 0.601 119.051 118.600 -0.250 0.000 2.595 46 c HA 0.334 4.904 4.570 -0.000 0.000 0.384 46 c C 1.002 174.998 174.090 -0.157 0.000 1.289 46 c CA -0.594 55.617 56.329 -0.196 0.000 2.372 46 c CB 0.750 43.157 42.510 -0.172 0.000 2.593 46 c HN 0.275 nan 8.230 nan 0.000 0.639 47 K N 2.173 122.503 120.400 -0.117 0.000 2.156 47 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 47 K C -2.253 174.304 176.600 -0.071 0.000 0.955 47 K CA -1.524 54.709 56.287 -0.089 0.000 0.855 47 K CB 0.277 32.735 32.500 -0.069 0.000 1.101 47 K HN 0.559 nan 8.250 nan 0.000 0.434 48 P HA 0.155 nan 4.420 nan 0.000 0.275 48 P C -0.540 176.716 177.300 -0.073 0.000 1.227 48 P CA -0.437 62.631 63.100 -0.054 0.000 0.781 48 P CB 0.808 32.488 31.700 -0.034 0.000 0.906 49 K N 4.514 124.873 120.400 -0.069 0.000 2.436 49 K HA 0.107 4.427 4.320 -0.000 0.000 0.282 49 K C -1.742 174.822 176.600 -0.059 0.000 1.044 49 K CA -1.045 55.193 56.287 -0.081 0.000 1.028 49 K CB 0.008 32.474 32.500 -0.057 0.000 0.919 49 K HN 0.390 nan 8.250 nan 0.000 0.474 50 P HA 0.137 nan 4.420 nan 0.000 0.280 50 P C -1.040 176.305 177.300 0.075 0.000 1.272 50 P CA -0.538 62.558 63.100 -0.007 0.000 0.819 50 P CB 1.052 32.714 31.700 -0.063 0.000 1.122 51 T N -2.059 112.576 114.554 0.134 0.000 2.824 51 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 51 T C -0.663 174.147 174.700 0.183 0.000 0.995 51 T CA -0.607 61.569 62.100 0.127 0.000 1.009 51 T CB 0.603 69.502 68.868 0.051 0.000 0.955 51 T HN 0.331 nan 8.240 nan 0.000 0.452 52 Y N 2.276 122.577 120.300 0.002 0.000 2.350 52 Y HA 0.491 5.041 4.550 -0.000 0.000 0.340 52 Y C -0.211 175.443 175.900 -0.410 0.000 1.006 52 Y CA -0.463 57.531 58.100 -0.178 0.000 1.166 52 Y CB 0.878 39.228 38.460 -0.183 0.000 1.168 52 Y HN 0.781 nan 8.280 nan 0.000 0.502 53 S N 6.337 121.382 115.700 -1.092 0.000 2.429 53 S HA 0.293 4.763 4.470 -0.000 0.000 0.302 53 S C -1.239 172.518 174.600 -1.405 0.000 1.115 53 S CA -0.531 57.111 58.200 -0.929 0.000 1.095 53 S CB -0.026 62.805 63.200 -0.616 0.000 0.987 53 S HN 0.553 nan 8.310 nan 0.000 0.474 54 Y N 2.139 122.026 120.300 -0.688 0.000 2.712 54 Y HA 0.094 4.644 4.550 0.000 0.000 0.333 54 Y C 0.492 176.104 175.900 -0.479 0.000 1.225 54 Y CA 0.150 57.966 58.100 -0.474 0.000 1.499 54 Y CB -0.036 38.346 38.460 -0.130 0.000 1.288 54 Y HN 0.520 nan 8.280 nan 0.000 0.575 55 F N 1.554 121.422 119.950 -0.137 0.000 2.382 55 F HA 0.424 4.950 4.527 -0.000 0.000 0.331 55 F C 0.770 176.543 175.800 -0.045 0.000 1.121 55 F CA -0.125 57.775 58.000 -0.167 0.000 1.183 55 F CB 1.185 40.016 39.000 -0.280 0.000 1.207 55 F HN 0.511 nan 8.300 nan 0.000 0.555 56 T N -1.019 113.634 114.554 0.165 0.000 2.778 56 T HA 0.742 5.092 4.350 -0.000 0.000 0.293 56 T C 0.231 174.963 174.700 0.053 0.000 1.144 56 T CA -0.401 61.753 62.100 0.089 0.000 1.010 56 T CB 1.105 70.001 68.868 0.046 0.000 1.325 56 T HN 1.207 nan 8.240 nan 0.000 0.515 57 G N 1.203 110.022 108.800 0.032 0.000 2.594 57 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.297 57 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.297 57 G C 0.772 175.669 174.900 -0.005 0.000 1.273 57 G CA 1.071 46.179 45.100 0.013 0.000 0.974 57 G HN 1.109 nan 8.290 nan 0.000 0.552 58 K N -0.840 119.550 120.400 -0.017 0.000 2.009 58 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 58 K C 2.753 179.305 176.600 -0.080 0.000 1.049 58 K CA 2.517 58.784 56.287 -0.033 0.000 0.929 58 K CB -0.276 32.206 32.500 -0.030 0.000 0.714 58 K HN 0.429 nan 8.250 nan 0.000 0.440 59 M N 1.114 120.639 119.600 -0.125 0.000 2.108 59 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 59 M C 1.848 177.927 176.300 -0.369 0.000 1.066 59 M CA 1.317 56.440 55.300 -0.295 0.000 1.107 59 M CB -0.473 31.886 32.600 -0.401 0.000 1.356 59 M HN 0.308 nan 8.290 nan 0.000 0.406 60 L N 0.570 121.680 121.223 -0.188 0.000 2.017 60 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 60 L C 1.923 178.767 176.870 -0.043 0.000 1.073 60 L CA 1.984 56.767 54.840 -0.095 0.000 0.745 60 L CB -1.227 40.877 42.059 0.075 0.000 0.894 60 L HN 0.384 nan 8.230 nan 0.000 0.432 61 N N 0.027 118.714 118.700 -0.021 0.000 2.142 61 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 61 N C 1.485 176.996 175.510 0.001 0.000 1.023 61 N CA 1.582 54.639 53.050 0.012 0.000 0.852 61 N CB -0.444 38.048 38.487 0.009 0.000 0.998 61 N HN 0.440 nan 8.380 nan 0.000 0.424 62 D N 0.971 121.352 120.400 -0.031 0.000 2.117 62 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 62 D C 2.206 178.539 176.300 0.055 0.000 0.987 62 D CA 0.507 54.535 54.000 0.047 0.000 0.829 62 D CB -0.298 40.512 40.800 0.017 0.000 0.961 62 D HN 0.229 nan 8.370 nan 0.000 0.460 63 L N 0.490 121.614 121.223 -0.165 0.000 2.093 63 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 63 L C 2.118 179.094 176.870 0.176 0.000 1.085 63 L CA 0.959 55.641 54.840 -0.263 0.000 0.755 63 L CB -0.290 41.017 42.059 -1.253 0.000 0.904 63 L HN -0.061 nan 8.230 nan 0.000 0.435 64 D N 0.179 120.736 120.400 0.261 0.000 2.182 64 D HA -0.225 4.415 4.640 -0.000 0.000 0.201 64 D C 2.138 178.584 176.300 0.243 0.000 0.986 64 D CA 1.275 55.533 54.000 0.430 0.000 0.847 64 D CB 0.214 41.191 40.800 0.295 0.000 0.942 64 D HN 0.169 nan 8.370 nan 0.000 0.467 65 K N -1.357 119.103 120.400 0.100 0.000 2.063 65 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 65 K C 1.944 178.514 176.600 -0.050 0.000 1.039 65 K CA 0.694 56.949 56.287 -0.055 0.000 0.957 65 K CB -0.149 32.193 32.500 -0.263 0.000 0.764 65 K HN 0.209 nan 8.250 nan 0.000 0.447 66 H N -2.150 117.002 119.070 0.138 0.000 2.470 66 H HA -0.049 4.506 4.556 -0.000 0.000 0.289 66 H C 0.336 175.794 175.328 0.216 0.000 1.033 66 H CA 0.967 57.093 56.048 0.130 0.000 1.331 66 H CB 0.259 30.065 29.762 0.074 0.000 1.414 66 H HN 0.303 nan 8.280 nan 0.000 0.545 67 W N 1.655 123.089 121.300 0.222 0.000 1.903 67 W HA 0.290 4.950 4.660 0.000 0.000 0.349 67 W C -0.531 176.265 176.519 0.461 0.000 0.814 67 W CA -1.313 56.219 57.345 0.311 0.000 2.728 67 W CB -0.418 29.218 29.460 0.293 0.000 1.621 67 W HN -0.030 nan 8.180 nan 0.000 0.644 68 M N 2.339 122.239 119.600 0.499 0.000 2.290 68 M HA -0.071 4.409 4.480 -0.000 0.000 0.356 68 M C 0.466 176.942 176.300 0.293 0.000 1.448 68 M CA 1.308 56.817 55.300 0.348 0.000 0.993 68 M CB 0.583 33.282 32.600 0.165 0.000 1.934 68 M HN 0.129 nan 8.290 nan 0.000 0.461 69 Q N 5.938 125.847 119.800 0.182 0.000 2.664 69 Q HA 0.134 4.474 4.340 -0.000 0.000 0.223 69 Q C 0.770 176.867 176.000 0.162 0.000 1.298 69 Q CA -0.280 55.601 55.803 0.131 0.000 0.965 69 Q CB 0.163 28.845 28.738 -0.093 0.000 1.510 69 Q HN 0.826 nan 8.270 nan 0.000 0.567 70 L N 1.004 122.276 121.223 0.082 0.000 2.127 70 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 70 L C 1.709 178.639 176.870 0.099 0.000 1.089 70 L CA 1.441 56.318 54.840 0.060 0.000 0.757 70 L CB -0.315 41.719 42.059 -0.041 0.000 0.899 70 L HN 0.463 nan 8.230 nan 0.000 0.434 71 K N -0.740 119.726 120.400 0.110 0.000 2.432 71 K HA 0.056 4.376 4.320 -0.000 0.000 0.196 71 K C -0.125 176.176 176.600 -0.498 0.000 1.038 71 K CA 0.464 56.642 56.287 -0.182 0.000 0.986 71 K CB 0.137 32.450 32.500 -0.310 0.000 0.782 71 K HN 0.064 nan 8.250 nan 0.000 0.485 72 F N 1.052 121.030 119.950 0.046 0.000 2.561 72 F HA 0.235 4.762 4.527 -0.000 0.000 0.321 72 F C 0.292 176.110 175.800 0.029 0.000 1.065 72 F CA -1.520 56.501 58.000 0.036 0.000 0.934 72 F CB 1.211 40.266 39.000 0.092 0.000 1.215 72 F HN -0.255 nan 8.300 nan 0.000 0.471 73 E N 0.525 120.863 120.200 0.230 0.000 2.436 73 E HA -0.052 4.298 4.350 -0.000 0.000 0.262 73 E C 0.936 177.635 176.600 0.164 0.000 1.063 73 E CA 0.165 56.656 56.400 0.152 0.000 0.944 73 E CB 0.438 30.219 29.700 0.135 0.000 0.950 73 E HN 0.648 nan 8.360 nan 0.000 0.444 74 Q N 1.771 121.633 119.800 0.104 0.000 2.061 74 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 74 Q C 1.381 177.426 176.000 0.076 0.000 0.984 74 Q CA 2.170 58.022 55.803 0.082 0.000 0.846 74 Q CB 0.006 28.782 28.738 0.063 0.000 0.902 74 Q HN 0.690 nan 8.270 nan 0.000 0.421 75 D N -0.900 119.551 120.400 0.084 0.000 2.097 75 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 75 D C 1.710 178.047 176.300 0.061 0.000 0.989 75 D CA 1.402 55.442 54.000 0.067 0.000 0.827 75 D CB -0.379 40.464 40.800 0.071 0.000 0.966 75 D HN 0.432 nan 8.370 nan 0.000 0.456 76 Y N 0.395 120.695 120.300 0.000 0.000 2.224 76 Y HA -0.029 4.521 4.550 -0.000 0.000 0.289 76 Y C 2.274 178.103 175.900 -0.118 0.000 1.146 76 Y CA 2.079 60.158 58.100 -0.034 0.000 1.182 76 Y CB -0.548 37.928 38.460 0.028 0.000 0.983 76 Y HN 0.065 nan 8.280 nan 0.000 0.524 77 G N -0.238 108.562 108.800 -0.000 0.000 2.418 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 77 G C 1.724 176.445 174.900 -0.298 0.000 1.158 77 G CA 0.750 45.714 45.100 -0.227 0.000 0.771 77 G HN 0.349 nan 8.290 nan 0.000 0.545 78 R N -0.430 120.008 120.500 -0.103 0.000 2.193 78 R HA 0.069 4.408 4.340 -0.000 0.000 0.213 78 R C 2.513 178.814 176.300 0.002 0.000 1.055 78 R CA 1.311 57.425 56.100 0.023 0.000 0.995 78 R CB -0.100 30.242 30.300 0.071 0.000 0.893 78 R HN 0.284 nan 8.270 nan 0.000 0.459 79 T N 0.305 114.784 114.554 -0.124 0.000 2.925 79 T HA 0.020 4.370 4.350 -0.000 0.000 0.245 79 T C 1.337 175.856 174.700 -0.301 0.000 1.025 79 T CA 0.636 62.622 62.100 -0.190 0.000 1.149 79 T CB 0.176 68.915 68.868 -0.216 0.000 0.866 79 T HN 0.063 nan 8.240 nan 0.000 0.437 80 E N 1.144 121.050 120.200 -0.490 0.000 2.447 80 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 80 E C 0.294 176.796 176.600 -0.164 0.000 1.028 80 E CA 0.049 56.160 56.400 -0.481 0.000 0.876 80 E CB -0.099 28.985 29.700 -1.027 0.000 0.885 80 E HN 0.543 nan 8.360 nan 0.000 0.500 81 Q N 0.639 120.285 119.800 -0.256 0.000 2.406 81 Q HA -0.184 4.156 4.340 -0.000 0.000 0.339 81 Q C -1.625 174.147 176.000 -0.379 0.000 1.337 81 Q CA 0.407 56.032 55.803 -0.296 0.000 0.985 81 Q CB -1.072 27.828 28.738 0.271 0.000 1.216 81 Q HN 0.288 nan 8.270 nan 0.000 0.415 82 P HA -0.201 nan 4.420 nan 0.000 0.215 82 P C 0.894 178.039 177.300 -0.259 0.000 1.157 82 P CA 1.380 64.230 63.100 -0.417 0.000 0.868 82 P CB 0.161 31.439 31.700 -0.703 0.000 0.788 83 S N -1.316 114.207 115.700 -0.294 0.000 2.377 83 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 83 S C 1.787 176.435 174.600 0.080 0.000 1.030 83 S CA 0.737 58.948 58.200 0.017 0.000 0.970 83 S CB -0.841 62.421 63.200 0.104 0.000 0.830 83 S HN 0.181 nan 8.310 nan 0.000 0.473 84 W N 2.356 123.570 121.300 -0.144 0.000 2.363 84 W HA 0.038 4.698 4.660 -0.000 0.000 0.296 84 W C 2.274 178.666 176.519 -0.213 0.000 1.212 84 W CA 0.546 57.772 57.345 -0.199 0.000 1.260 84 W CB -1.059 28.227 29.460 -0.290 0.000 1.131 84 W HN 0.331 nan 8.180 nan 0.000 0.530 85 K N -0.364 119.755 120.400 -0.468 0.000 2.026 85 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 85 K C 2.198 178.735 176.600 -0.106 0.000 1.048 85 K CA 1.619 57.394 56.287 -0.853 0.000 0.929 85 K CB -0.854 31.137 32.500 -0.848 0.000 0.713 85 K HN 0.020 nan 8.250 nan 0.000 0.439 86 Y N 1.828 122.080 120.300 -0.080 0.000 2.145 86 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 86 Y C 2.255 178.237 175.900 0.137 0.000 1.145 86 Y CA 1.664 59.786 58.100 0.037 0.000 1.148 86 Y CB -0.228 38.279 38.460 0.078 0.000 0.981 86 Y HN 0.183 nan 8.280 nan 0.000 0.507 87 Q N -1.033 118.897 119.800 0.218 0.000 2.124 87 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 87 Q C 2.153 178.330 176.000 0.295 0.000 0.977 87 Q CA 1.862 57.856 55.803 0.319 0.000 0.850 87 Q CB -0.996 28.127 28.738 0.642 0.000 0.901 87 Q HN 0.687 nan 8.270 nan 0.000 0.429 88 Y N 1.013 121.441 120.300 0.213 0.000 2.163 88 Y HA -0.171 4.378 4.550 -0.000 0.000 0.288 88 Y C 2.011 177.892 175.900 -0.032 0.000 1.136 88 Y CA 0.968 59.158 58.100 0.151 0.000 1.147 88 Y CB -0.216 38.517 38.460 0.456 0.000 0.987 88 Y HN -0.018 nan 8.280 nan 0.000 0.509 89 I N 0.698 121.184 120.570 -0.141 0.000 2.315 89 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 89 I C 2.339 178.252 176.117 -0.340 0.000 1.117 89 I CA 1.631 62.775 61.300 -0.260 0.000 1.404 89 I CB -1.178 36.772 38.000 -0.084 0.000 1.071 89 I HN 0.263 nan 8.210 nan 0.000 0.419 90 K N -0.706 119.446 120.400 -0.413 0.000 2.137 90 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 90 K C 1.980 178.156 176.600 -0.706 0.000 1.052 90 K CA 1.036 56.961 56.287 -0.603 0.000 0.961 90 K CB 0.218 32.160 32.500 -0.929 0.000 0.741 90 K HN 0.359 nan 8.250 nan 0.000 0.452 91 H N -2.238 116.678 119.070 -0.257 0.000 2.545 91 H HA 0.157 4.713 4.556 -0.000 0.000 0.251 91 H C 1.884 177.004 175.328 -0.346 0.000 0.934 91 H CA 0.763 56.691 56.048 -0.200 0.000 1.116 91 H CB 0.093 29.877 29.762 0.037 0.000 1.439 91 H HN 0.305 nan 8.280 nan 0.000 0.445 92 G N 1.354 109.876 108.800 -0.463 0.000 2.462 92 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 92 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 92 G C 1.807 176.273 174.900 -0.723 0.000 1.121 92 G CA 1.447 45.909 45.100 -1.063 0.000 0.758 92 G HN 0.475 nan 8.290 nan 0.000 0.559 93 S N -0.609 114.708 115.700 -0.639 0.000 2.469 93 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 93 S C 1.889 176.321 174.600 -0.281 0.000 0.998 93 S CA 1.088 59.016 58.200 -0.453 0.000 0.957 93 S CB -0.598 62.369 63.200 -0.388 0.000 0.764 93 S HN 0.306 nan 8.310 nan 0.000 0.514 94 c N 1.342 119.776 118.600 -0.277 0.000 2.697 94 c HA 0.387 4.957 4.570 -0.000 0.000 0.267 94 c C 1.587 175.564 174.090 -0.189 0.000 1.278 94 c CA -0.504 55.697 56.329 -0.214 0.000 1.708 94 c CB -1.679 40.689 42.510 -0.237 0.000 1.860 94 c HN 0.861 nan 8.230 nan 0.000 0.589 95 C N -1.278 117.940 119.300 -0.137 0.000 3.074 95 C HA 0.347 4.807 4.460 -0.000 0.000 0.224 95 C C 1.105 176.189 174.990 0.157 0.000 1.988 95 C CA -0.414 58.656 59.018 0.087 0.000 1.470 95 C CB -1.783 26.039 27.740 0.137 0.000 2.762 95 C HN 0.516 nan 8.230 nan 0.000 0.502 96 Q N 1.283 121.119 119.800 0.060 0.000 2.311 96 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 96 Q C 2.256 178.285 176.000 0.048 0.000 0.954 96 Q CA 1.058 56.898 55.803 0.062 0.000 0.885 96 Q CB 0.178 28.924 28.738 0.013 0.000 0.963 96 Q HN 0.856 nan 8.270 nan 0.000 0.471 97 K N 1.375 121.797 120.400 0.036 0.000 2.057 97 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 97 K C 1.834 178.385 176.600 -0.082 0.000 1.049 97 K CA 1.183 57.465 56.287 -0.008 0.000 0.931 97 K CB 0.151 32.651 32.500 0.001 0.000 0.714 97 K HN 0.050 nan 8.250 nan 0.000 0.440 98 R N -1.237 119.154 120.500 -0.183 0.000 2.156 98 R HA 0.083 4.423 4.340 -0.000 0.000 0.207 98 R C 0.012 175.913 176.300 -0.665 0.000 1.040 98 R CA 0.496 56.270 56.100 -0.543 0.000 1.013 98 R CB 0.311 30.042 30.300 -0.948 0.000 0.931 98 R HN 0.139 nan 8.270 nan 0.000 0.465 99 Y N 0.944 121.334 120.300 0.149 0.000 2.406 99 Y HA 0.216 4.766 4.550 -0.000 0.000 0.340 99 Y C -0.194 175.814 175.900 0.180 0.000 0.975 99 Y CA -1.758 56.447 58.100 0.174 0.000 1.056 99 Y CB 1.115 39.724 38.460 0.248 0.000 1.210 99 Y HN 0.028 nan 8.280 nan 0.000 0.448 100 N N 0.170 119.056 118.700 0.311 0.000 2.418 100 N HA 0.119 4.859 4.740 -0.000 0.000 0.283 100 N C 0.881 176.592 175.510 0.335 0.000 1.267 100 N CA -0.672 52.532 53.050 0.256 0.000 0.975 100 N CB 0.515 39.096 38.487 0.157 0.000 1.167 100 N HN 0.786 nan 8.380 nan 0.000 0.581 101 Q N -0.699 119.240 119.800 0.230 0.000 2.061 101 Q HA -0.275 4.064 4.340 -0.000 0.000 0.204 101 Q C 1.388 177.607 176.000 0.365 0.000 0.984 101 Q CA 1.555 57.426 55.803 0.112 0.000 0.846 101 Q CB -0.236 28.248 28.738 -0.423 0.000 0.902 101 Q HN 0.713 nan 8.270 nan 0.000 0.421 102 N N -0.461 118.388 118.700 0.248 0.000 2.084 102 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 102 N C 1.799 177.468 175.510 0.265 0.000 1.030 102 N CA 2.099 55.329 53.050 0.301 0.000 0.849 102 N CB -0.186 38.406 38.487 0.175 0.000 1.012 102 N HN 0.443 nan 8.380 nan 0.000 0.423 103 T N -2.225 112.480 114.554 0.252 0.000 2.995 103 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 103 T C 1.985 176.807 174.700 0.204 0.000 1.091 103 T CA 0.694 62.929 62.100 0.225 0.000 1.128 103 T CB -0.717 68.319 68.868 0.281 0.000 0.891 103 T HN 0.369 nan 8.240 nan 0.000 0.492 104 Y N 0.907 121.309 120.300 0.170 0.000 2.163 104 Y HA 0.032 4.582 4.550 -0.000 0.000 0.288 104 Y C 1.803 177.665 175.900 -0.064 0.000 1.136 104 Y CA 1.121 59.230 58.100 0.016 0.000 1.147 104 Y CB -0.416 38.138 38.460 0.156 0.000 0.987 104 Y HN 0.175 nan 8.280 nan 0.000 0.509 105 F N 0.326 120.262 119.950 -0.023 0.000 2.234 105 F HA -0.002 4.525 4.527 0.000 0.000 0.299 105 F C 2.578 178.248 175.800 -0.217 0.000 1.087 105 F CA 1.415 59.309 58.000 -0.177 0.000 1.340 105 F CB -0.910 37.953 39.000 -0.228 0.000 1.031 105 F HN 0.162 nan 8.300 nan 0.000 0.500 106 G N -0.135 108.665 108.800 -0.000 0.000 2.422 106 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 106 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 106 G C 1.621 176.435 174.900 -0.142 0.000 1.146 106 G CA 0.799 45.856 45.100 -0.071 0.000 0.769 106 G HN 0.297 nan 8.290 nan 0.000 0.547 107 L N 1.346 122.444 121.223 -0.209 0.000 2.093 107 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 107 L C 3.009 179.671 176.870 -0.347 0.000 1.085 107 L CA 2.007 56.660 54.840 -0.312 0.000 0.755 107 L CB -0.721 41.039 42.059 -0.499 0.000 0.904 107 L HN 0.218 nan 8.230 nan 0.000 0.435 108 A N -0.460 122.133 122.820 -0.378 0.000 1.902 108 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 108 A C 2.263 179.700 177.584 -0.244 0.000 1.181 108 A CA 2.019 53.846 52.037 -0.350 0.000 0.623 108 A CB -0.889 17.915 19.000 -0.328 0.000 0.818 108 A HN 0.506 nan 8.150 nan 0.000 0.443 109 L N -1.029 120.086 121.223 -0.181 0.000 2.046 109 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 109 L C 2.810 179.540 176.870 -0.233 0.000 1.077 109 L CA 1.716 56.437 54.840 -0.198 0.000 0.747 109 L CB -0.478 41.477 42.059 -0.175 0.000 0.896 109 L HN 0.506 nan 8.230 nan 0.000 0.432 110 R N 0.837 121.207 120.500 -0.216 0.000 2.066 110 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 110 R C 2.288 178.448 176.300 -0.233 0.000 1.131 110 R CA 1.365 57.339 56.100 -0.210 0.000 0.955 110 R CB -0.240 29.945 30.300 -0.192 0.000 0.851 110 R HN 0.315 nan 8.270 nan 0.000 0.432 111 L N 1.008 122.069 121.223 -0.269 0.000 2.093 111 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 111 L C 2.784 179.608 176.870 -0.076 0.000 1.085 111 L CA 1.512 56.195 54.840 -0.262 0.000 0.755 111 L CB -0.501 41.325 42.059 -0.389 0.000 0.904 111 L HN 0.283 nan 8.230 nan 0.000 0.435 112 K N 0.331 120.675 120.400 -0.095 0.000 2.147 112 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 112 K C 1.326 177.911 176.600 -0.025 0.000 1.049 112 K CA 1.710 57.988 56.287 -0.015 0.000 0.936 112 K CB -0.009 32.441 32.500 -0.082 0.000 0.722 112 K HN 0.104 nan 8.250 nan 0.000 0.446 113 D N 0.531 120.851 120.400 -0.133 0.000 2.324 113 D HA -0.021 4.619 4.640 -0.000 0.000 0.235 113 D C 1.229 177.421 176.300 -0.179 0.000 1.095 113 D CA 0.448 54.365 54.000 -0.139 0.000 0.871 113 D CB 0.267 40.963 40.800 -0.174 0.000 0.906 113 D HN 0.197 nan 8.370 nan 0.000 0.522 114 K N -0.959 119.269 120.400 -0.286 0.000 2.379 114 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 114 K C -0.427 175.712 176.600 -0.767 0.000 1.031 114 K CA 0.289 56.234 56.287 -0.571 0.000 1.037 114 K CB 0.326 32.342 32.500 -0.807 0.000 0.824 114 K HN -0.002 nan 8.250 nan 0.000 0.516 115 F N -0.683 119.251 119.950 -0.027 0.000 2.620 115 F HA 0.282 4.809 4.527 -0.000 0.000 0.320 115 F C -0.381 175.403 175.800 -0.027 0.000 1.069 115 F CA -1.271 56.705 58.000 -0.041 0.000 0.953 115 F CB 1.521 40.473 39.000 -0.080 0.000 1.322 115 F HN -0.241 nan 8.300 nan 0.000 0.479 116 D N 1.458 121.975 120.400 0.195 0.000 2.849 116 D HA 0.278 4.917 4.640 -0.000 0.000 0.314 116 D C 0.757 177.114 176.300 0.094 0.000 1.210 116 D CA 0.049 54.130 54.000 0.136 0.000 0.756 116 D CB 0.289 41.151 40.800 0.104 0.000 1.222 116 D HN 0.488 nan 8.370 nan 0.000 0.521 117 L N 0.444 121.666 121.223 -0.001 0.000 2.081 117 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 117 L C 2.176 179.056 176.870 0.016 0.000 1.080 117 L CA 0.820 55.554 54.840 -0.175 0.000 0.754 117 L CB -0.341 41.316 42.059 -0.670 0.000 0.893 117 L HN 0.322 nan 8.230 nan 0.000 0.433 118 L N 0.186 121.565 121.223 0.259 0.000 2.046 118 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 118 L C 2.787 179.752 176.870 0.158 0.000 1.077 118 L CA 1.712 56.742 54.840 0.317 0.000 0.747 118 L CB -0.569 41.707 42.059 0.362 0.000 0.896 118 L HN 0.123 nan 8.230 nan 0.000 0.432 119 R N -1.508 119.066 120.500 0.124 0.000 2.075 119 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 119 R C 2.028 178.366 176.300 0.063 0.000 1.126 119 R CA 1.808 57.957 56.100 0.081 0.000 0.963 119 R CB -0.330 30.013 30.300 0.071 0.000 0.858 119 R HN 0.393 nan 8.270 nan 0.000 0.435 120 T N 1.622 116.211 114.554 0.058 0.000 2.684 120 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 120 T C 1.803 176.571 174.700 0.114 0.000 1.036 120 T CA 1.459 63.602 62.100 0.071 0.000 1.148 120 T CB -0.169 68.703 68.868 0.006 0.000 0.863 120 T HN 0.175 nan 8.240 nan 0.000 0.436 121 L N 0.730 121.969 121.223 0.027 0.000 2.046 121 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 121 L C 2.936 179.825 176.870 0.033 0.000 1.077 121 L CA 1.444 56.277 54.840 -0.012 0.000 0.747 121 L CB -0.563 41.465 42.059 -0.052 0.000 0.896 121 L HN 0.331 nan 8.230 nan 0.000 0.432 122 Q N -0.325 119.504 119.800 0.047 0.000 2.096 122 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 122 Q C 1.997 178.000 176.000 0.005 0.000 0.982 122 Q CA 2.191 58.012 55.803 0.031 0.000 0.850 122 Q CB 0.002 28.763 28.738 0.037 0.000 0.901 122 Q HN 0.407 nan 8.270 nan 0.000 0.422 123 T N 0.003 114.551 114.554 -0.010 0.000 2.881 123 T HA -0.119 4.230 4.350 -0.000 0.000 0.270 123 T C 0.834 175.396 174.700 -0.231 0.000 1.068 123 T CA 0.993 63.026 62.100 -0.112 0.000 1.131 123 T CB -0.164 68.617 68.868 -0.145 0.000 0.871 123 T HN 0.413 nan 8.240 nan 0.000 0.479 124 H N 0.688 119.726 119.070 -0.053 0.000 2.517 124 H HA 0.254 4.810 4.556 -0.000 0.000 0.282 124 H C 0.453 175.747 175.328 -0.056 0.000 1.023 124 H CA -0.059 55.952 56.048 -0.062 0.000 1.169 124 H CB 0.406 30.110 29.762 -0.097 0.000 1.454 124 H HN 0.044 nan 8.280 nan 0.000 0.556 125 R N -0.209 120.305 120.500 0.023 0.000 3.776 125 R HA -0.143 4.197 4.340 -0.000 0.000 0.312 125 R C -0.385 175.922 176.300 0.010 0.000 1.181 125 R CA 0.345 56.469 56.100 0.040 0.000 0.836 125 R CB -2.839 27.502 30.300 0.067 0.000 1.324 125 R HN 0.373 nan 8.270 nan 0.000 0.501 126 I N 1.580 122.070 120.570 -0.133 0.000 2.337 126 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 126 I C 0.599 176.618 176.117 -0.163 0.000 1.041 126 I CA -0.321 60.663 61.300 -0.526 0.000 1.199 126 I CB 0.708 38.315 38.000 -0.655 0.000 1.370 126 I HN -0.052 nan 8.210 nan 0.000 0.470 127 I N 7.514 128.097 120.570 0.023 0.000 2.689 127 I HA 0.430 4.600 4.170 -0.000 0.000 0.299 127 I C -2.420 173.701 176.117 0.007 0.000 1.059 127 I CA -2.360 58.984 61.300 0.074 0.000 1.055 127 I CB 2.402 40.447 38.000 0.075 0.000 1.243 127 I HN 0.202 nan 8.210 nan 0.000 0.425 128 P HA 0.136 nan 4.420 nan 0.000 0.266 128 P C 0.609 177.824 177.300 -0.143 0.000 1.195 128 P CA 0.632 63.301 63.100 -0.718 0.000 0.768 128 P CB 0.569 31.867 31.700 -0.670 0.000 0.838 129 G N 0.315 109.102 108.800 -0.021 0.000 2.205 129 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.180 129 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.180 129 G C 0.240 175.164 174.900 0.040 0.000 1.004 129 G CA 0.239 45.351 45.100 0.020 0.000 0.670 129 G HN 0.773 nan 8.290 nan 0.000 0.496 130 S N -1.364 114.391 115.700 0.092 0.000 2.840 130 S HA 0.842 5.312 4.470 -0.000 0.000 0.307 130 S C -0.658 173.851 174.600 -0.152 0.000 1.180 130 S CA 0.580 58.736 58.200 -0.072 0.000 0.846 130 S CB 1.707 64.793 63.200 -0.191 0.000 1.233 130 S HN 0.757 nan 8.310 nan 0.000 0.548 131 S N 0.415 115.850 115.700 -0.442 0.000 2.536 131 S HA 0.819 5.289 4.470 -0.000 0.000 0.298 131 S C -1.893 172.283 174.600 -0.707 0.000 1.083 131 S CA -0.357 57.639 58.200 -0.340 0.000 0.995 131 S CB 0.963 64.087 63.200 -0.126 0.000 1.058 131 S HN 0.538 nan 8.310 nan 0.000 0.488 132 Y N 0.031 120.359 120.300 0.046 0.000 2.581 132 Y HA 0.457 5.006 4.550 -0.000 0.000 0.345 132 Y C 0.725 176.641 175.900 0.026 0.000 1.036 132 Y CA -1.218 56.897 58.100 0.025 0.000 1.042 132 Y CB 0.877 39.336 38.460 -0.003 0.000 1.289 132 Y HN 0.661 nan 8.280 nan 0.000 0.471 133 T N -1.478 113.182 114.554 0.177 0.000 2.930 133 T HA 0.036 4.386 4.350 -0.000 0.000 0.306 133 T C 0.810 175.600 174.700 0.150 0.000 1.045 133 T CA -0.305 61.880 62.100 0.141 0.000 1.134 133 T CB 0.339 69.271 68.868 0.108 0.000 0.961 133 T HN 0.658 nan 8.240 nan 0.000 0.545 134 F N 2.139 122.106 119.950 0.030 0.000 2.091 134 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 134 F C 2.559 178.372 175.800 0.022 0.000 1.103 134 F CA 2.044 60.053 58.000 0.015 0.000 1.228 134 F CB -0.420 38.573 39.000 -0.011 0.000 0.984 134 F HN 0.685 nan 8.300 nan 0.000 0.477 135 Q N 0.809 120.694 119.800 0.142 0.000 2.135 135 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 135 Q C 1.782 177.764 176.000 -0.029 0.000 0.981 135 Q CA 2.280 58.108 55.803 0.042 0.000 0.856 135 Q CB -0.636 28.151 28.738 0.082 0.000 0.902 135 Q HN 0.457 nan 8.270 nan 0.000 0.425 136 D N -0.571 119.815 120.400 -0.024 0.000 2.117 136 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 136 D C 1.861 178.060 176.300 -0.169 0.000 0.987 136 D CA 1.190 55.160 54.000 -0.051 0.000 0.829 136 D CB -0.130 40.683 40.800 0.021 0.000 0.961 136 D HN 0.364 nan 8.370 nan 0.000 0.460 137 I N 0.117 120.548 120.570 -0.231 0.000 2.179 137 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 137 I C 2.297 178.181 176.117 -0.388 0.000 1.088 137 I CA 0.673 61.760 61.300 -0.355 0.000 1.357 137 I CB -0.281 37.486 38.000 -0.390 0.000 1.051 137 I HN -0.092 nan 8.210 nan 0.000 0.409 138 F N 2.235 121.822 119.950 -0.605 0.000 2.095 138 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 138 F C 2.173 177.750 175.800 -0.371 0.000 1.104 138 F CA 1.977 59.653 58.000 -0.542 0.000 1.232 138 F CB -0.273 38.358 39.000 -0.615 0.000 0.987 138 F HN 0.083 nan 8.300 nan 0.000 0.475 139 D N 0.543 120.884 120.400 -0.099 0.000 2.117 139 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 139 D C 2.389 178.446 176.300 -0.405 0.000 0.987 139 D CA 1.525 55.422 54.000 -0.172 0.000 0.829 139 D CB -0.775 39.983 40.800 -0.070 0.000 0.961 139 D HN 0.408 nan 8.370 nan 0.000 0.460 140 A N 1.080 123.591 122.820 -0.515 0.000 1.877 140 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 140 A C 2.178 179.413 177.584 -0.582 0.000 1.186 140 A CA 0.978 52.527 52.037 -0.814 0.000 0.620 140 A CB -0.508 18.095 19.000 -0.661 0.000 0.822 140 A HN 0.128 nan 8.150 nan 0.000 0.443 141 I N -0.136 120.122 120.570 -0.519 0.000 2.315 141 I HA -0.167 4.002 4.170 -0.000 0.000 0.248 141 I C 2.285 178.105 176.117 -0.494 0.000 1.117 141 I CA 1.688 62.689 61.300 -0.498 0.000 1.404 141 I CB -1.157 36.516 38.000 -0.544 0.000 1.071 141 I HN 0.419 nan 8.210 nan 0.000 0.419 142 K N 0.962 121.016 120.400 -0.577 0.000 2.209 142 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 142 K C 2.019 178.432 176.600 -0.311 0.000 1.048 142 K CA 1.769 57.749 56.287 -0.513 0.000 0.940 142 K CB 0.019 32.156 32.500 -0.606 0.000 0.729 142 K HN 0.488 nan 8.250 nan 0.000 0.451 143 T N -1.964 112.428 114.554 -0.271 0.000 2.929 143 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 143 T C 1.707 176.351 174.700 -0.094 0.000 1.085 143 T CA 1.309 63.323 62.100 -0.143 0.000 1.125 143 T CB -0.233 68.591 68.868 -0.072 0.000 0.874 143 T HN 0.132 nan 8.240 nan 0.000 0.494 144 V N -0.739 119.103 119.914 -0.120 0.000 3.455 144 V HA 0.251 4.371 4.120 -0.000 0.000 0.250 144 V C 2.543 178.637 176.094 -0.000 0.000 1.230 144 V CA 0.631 62.923 62.300 -0.013 0.000 1.105 144 V CB -0.296 31.565 31.823 0.064 0.000 0.850 144 V HN 0.545 nan 8.190 nan 0.000 0.461 145 S N -0.245 115.337 115.700 -0.196 0.000 2.489 145 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 145 S C 1.529 176.009 174.600 -0.200 0.000 0.995 145 S CA 0.990 59.033 58.200 -0.262 0.000 0.934 145 S CB -0.146 62.786 63.200 -0.446 0.000 0.771 145 S HN 0.748 nan 8.310 nan 0.000 0.522 146 Q N -0.779 118.918 119.800 -0.173 0.000 2.234 146 Q HA -0.223 4.117 4.340 -0.000 0.000 0.178 146 Q C -0.278 175.622 176.000 -0.168 0.000 2.907 146 Q CA 2.068 57.789 55.803 -0.138 0.000 0.208 146 Q CB -1.542 27.145 28.738 -0.086 0.000 0.209 146 Q HN 0.580 nan 8.270 nan 0.000 0.389 147 E N 1.730 121.815 120.200 -0.192 0.000 2.322 147 E HA 0.245 4.595 4.350 -0.000 0.000 0.257 147 E C -0.079 176.377 176.600 -0.240 0.000 1.155 147 E CA -0.489 55.792 56.400 -0.199 0.000 0.936 147 E CB 0.228 29.802 29.700 -0.209 0.000 1.130 147 E HN 0.185 nan 8.360 nan 0.000 0.465 148 N N 2.919 121.512 118.700 -0.179 0.000 2.411 148 N HA 0.072 4.812 4.740 -0.000 0.000 0.261 148 N C -2.126 173.256 175.510 -0.214 0.000 1.248 148 N CA -0.463 52.499 53.050 -0.147 0.000 0.885 148 N CB 0.039 38.581 38.487 0.092 0.000 1.062 148 N HN 0.198 nan 8.380 nan 0.000 0.471 149 P HA 0.248 nan 4.420 nan 0.000 0.284 149 P C -0.957 176.289 177.300 -0.090 0.000 1.287 149 P CA -0.476 62.437 63.100 -0.312 0.000 0.824 149 P CB 1.180 32.586 31.700 -0.491 0.000 1.180 150 D N 0.357 120.720 120.400 -0.062 0.000 2.440 150 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 150 D C -0.570 175.766 176.300 0.060 0.000 1.084 150 D CA -0.432 53.612 54.000 0.074 0.000 0.843 150 D CB 0.092 40.943 40.800 0.085 0.000 1.097 150 D HN 0.040 nan 8.370 nan 0.000 0.531 151 I N 3.914 124.581 120.570 0.162 0.000 2.301 151 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 151 I C 0.462 176.728 176.117 0.249 0.000 1.046 151 I CA -0.394 60.986 61.300 0.132 0.000 1.282 151 I CB 0.420 38.434 38.000 0.023 0.000 1.409 151 I HN 0.211 nan 8.210 nan 0.000 0.484 152 K N 5.346 125.858 120.400 0.186 0.000 2.182 152 K HA 0.623 4.943 4.320 -0.000 0.000 0.262 152 K C -0.961 175.790 176.600 0.253 0.000 0.957 152 K CA -0.456 55.965 56.287 0.222 0.000 0.842 152 K CB 1.964 34.605 32.500 0.234 0.000 1.099 152 K HN 0.488 nan 8.250 nan 0.000 0.438 153 c N 1.699 120.422 118.600 0.204 0.000 2.529 153 c HA 0.772 5.342 4.570 -0.000 0.000 0.329 153 c C 0.168 174.290 174.090 0.054 0.000 1.194 153 c CA -0.598 55.836 56.329 0.176 0.000 1.779 153 c CB 1.296 43.890 42.510 0.139 0.000 2.322 153 c HN 0.934 nan 8.230 nan 0.000 0.500 154 A N 1.215 124.047 122.820 0.021 0.000 2.299 154 A HA 0.821 5.141 4.320 -0.000 0.000 0.332 154 A C -0.632 176.941 177.584 -0.018 0.000 1.131 154 A CA -0.304 51.638 52.037 -0.159 0.000 0.844 154 A CB 0.788 19.600 19.000 -0.314 0.000 1.251 154 A HN 0.888 nan 8.150 nan 0.000 0.486 155 E N 1.397 121.576 120.200 -0.035 0.000 2.761 155 E HA 0.370 4.720 4.350 -0.000 0.000 0.266 155 E C -0.259 176.355 176.600 0.023 0.000 1.097 155 E CA -0.332 56.077 56.400 0.015 0.000 0.773 155 E CB 1.069 30.772 29.700 0.004 0.000 1.453 155 E HN 0.355 nan 8.360 nan 0.000 0.388 156 V N 1.603 121.562 119.914 0.074 0.000 2.548 156 V HA -0.033 4.087 4.120 -0.000 0.000 0.249 156 V C 0.794 176.930 176.094 0.069 0.000 1.055 156 V CA 1.333 63.683 62.300 0.084 0.000 1.065 156 V CB 0.179 32.127 31.823 0.207 0.000 0.681 156 V HN 0.493 nan 8.190 nan 0.000 0.462 157 T N 0.430 115.031 114.554 0.078 0.000 2.848 157 T HA 0.290 4.640 4.350 -0.000 0.000 0.285 157 T C -0.310 174.412 174.700 0.037 0.000 0.995 157 T CA -0.565 61.568 62.100 0.055 0.000 0.970 157 T CB 1.952 70.862 68.868 0.068 0.000 0.976 157 T HN 0.226 nan 8.240 nan 0.000 0.441 158 K N 1.661 122.074 120.400 0.023 0.000 2.491 158 K HA 0.250 4.570 4.320 -0.000 0.000 0.279 158 K C 1.258 177.868 176.600 0.017 0.000 1.026 158 K CA 1.368 57.664 56.287 0.015 0.000 1.070 158 K CB -0.329 32.176 32.500 0.008 0.000 0.887 158 K HN 0.966 nan 8.250 nan 0.000 0.481 159 G N 2.881 111.690 108.800 0.015 0.000 2.176 159 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 159 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 159 G C 0.067 174.981 174.900 0.023 0.000 0.986 159 G CA 0.281 45.390 45.100 0.015 0.000 0.643 159 G HN 0.611 nan 8.290 nan 0.000 0.522 160 T N 3.578 118.152 114.554 0.033 0.000 3.390 160 T HA 0.493 4.843 4.350 -0.000 0.000 0.351 160 T C -2.368 172.367 174.700 0.059 0.000 1.759 160 T CA -0.702 61.425 62.100 0.044 0.000 1.561 160 T CB 2.256 71.154 68.868 0.049 0.000 1.011 160 T HN 0.309 nan 8.240 nan 0.000 0.689 161 P HA 0.240 nan 4.420 nan 0.000 0.271 161 P C -0.537 176.828 177.300 0.108 0.000 1.218 161 P CA -0.210 62.935 63.100 0.076 0.000 0.780 161 P CB 0.966 32.708 31.700 0.070 0.000 0.901 162 E N 1.347 121.630 120.200 0.138 0.000 2.340 162 E HA 0.397 4.747 4.350 -0.000 0.000 0.273 162 E C -1.006 175.733 176.600 0.231 0.000 0.891 162 E CA -1.354 55.157 56.400 0.186 0.000 0.757 162 E CB 1.046 30.869 29.700 0.204 0.000 1.231 162 E HN 0.090 nan 8.360 nan 0.000 0.439 163 L N 3.504 124.852 121.223 0.208 0.000 2.615 163 L HA 0.013 4.353 4.340 -0.000 0.000 0.271 163 L C -0.464 176.630 176.870 0.372 0.000 1.183 163 L CA 0.698 55.641 54.840 0.172 0.000 0.933 163 L CB -0.326 41.662 42.059 -0.118 0.000 1.199 163 L HN 0.744 nan 8.230 nan 0.000 0.487 164 Y N 3.916 124.346 120.300 0.218 0.000 2.594 164 Y HA 0.381 4.931 4.550 -0.000 0.000 0.283 164 Y C 0.396 176.467 175.900 0.284 0.000 1.140 164 Y CA 0.244 58.506 58.100 0.272 0.000 1.261 164 Y CB 0.652 39.232 38.460 0.200 0.000 1.358 164 Y HN 0.671 nan 8.280 nan 0.000 0.513 165 E N 0.085 120.448 120.200 0.273 0.000 2.413 165 E HA 0.500 4.849 4.350 -0.000 0.000 0.277 165 E C -1.694 174.959 176.600 0.088 0.000 0.958 165 E CA -0.727 55.751 56.400 0.131 0.000 0.779 165 E CB 2.948 32.676 29.700 0.046 0.000 1.278 165 E HN -0.010 nan 8.360 nan 0.000 0.456 166 I N 1.203 121.765 120.570 -0.012 0.000 2.466 166 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 166 I C -0.114 175.880 176.117 -0.205 0.000 1.026 166 I CA -0.658 60.554 61.300 -0.146 0.000 1.078 166 I CB 2.051 39.861 38.000 -0.316 0.000 1.249 166 I HN 0.526 nan 8.210 nan 0.000 0.429 167 G N 7.181 115.874 108.800 -0.180 0.000 2.372 167 G HA2 0.696 4.656 3.960 -0.000 0.000 0.323 167 G HA3 0.696 4.656 3.960 -0.000 0.000 0.323 167 G C -0.789 173.972 174.900 -0.230 0.000 1.152 167 G CA -0.302 44.684 45.100 -0.191 0.000 0.906 167 G HN 0.317 nan 8.290 nan 0.000 0.460 168 I N 1.182 121.608 120.570 -0.240 0.000 2.436 168 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 168 I C -0.188 175.807 176.117 -0.203 0.000 1.010 168 I CA -0.949 60.154 61.300 -0.330 0.000 1.098 168 I CB 1.151 38.828 38.000 -0.539 0.000 1.266 168 I HN 0.291 nan 8.210 nan 0.000 0.434 169 c N 6.164 124.608 118.600 -0.260 0.000 2.391 169 c HA 0.763 5.333 4.570 -0.000 0.000 0.339 169 c C -0.081 173.873 174.090 -0.227 0.000 1.205 169 c CA -0.389 55.928 56.329 -0.021 0.000 1.937 169 c CB 0.892 43.444 42.510 0.070 0.000 2.341 169 c HN 0.558 nan 8.230 nan 0.000 0.516 170 F N -0.143 119.964 119.950 0.260 0.000 2.629 170 F HA 0.541 5.068 4.527 -0.000 0.000 0.316 170 F C 0.810 176.755 175.800 0.241 0.000 1.081 170 F CA -0.692 57.453 58.000 0.241 0.000 0.954 170 F CB 0.928 40.032 39.000 0.174 0.000 1.337 170 F HN 0.585 nan 8.300 nan 0.000 0.474 171 T N -1.655 113.147 114.554 0.412 0.000 2.802 171 T HA 0.166 4.516 4.350 -0.000 0.000 0.305 171 T C -2.144 172.671 174.700 0.192 0.000 1.053 171 T CA -1.243 60.987 62.100 0.218 0.000 1.058 171 T CB 0.797 69.784 68.868 0.199 0.000 0.988 171 T HN 0.277 nan 8.240 nan 0.000 0.539 172 P HA -0.140 nan 4.420 nan 0.000 0.216 172 P C 1.123 178.548 177.300 0.209 0.000 1.150 172 P CA 1.219 64.299 63.100 -0.034 0.000 0.843 172 P CB -0.203 31.114 31.700 -0.638 0.000 0.787 173 N N -0.852 117.926 118.700 0.130 0.000 2.461 173 N HA 0.124 4.864 4.740 -0.000 0.000 0.188 173 N C 0.743 176.372 175.510 0.198 0.000 1.134 173 N CA 0.620 53.770 53.050 0.168 0.000 0.878 173 N CB -0.951 37.582 38.487 0.077 0.000 0.972 173 N HN 0.040 nan 8.380 nan 0.000 0.456 174 A N -0.582 122.355 122.820 0.194 0.000 2.816 174 A HA -0.229 4.091 4.320 -0.000 0.000 0.270 174 A C 0.746 178.388 177.584 0.097 0.000 1.413 174 A CA 1.383 53.473 52.037 0.088 0.000 0.866 174 A CB -2.044 16.901 19.000 -0.091 0.000 1.032 174 A HN 0.455 nan 8.150 nan 0.000 0.642 175 D N -0.463 120.024 120.400 0.145 0.000 2.367 175 D HA 0.240 4.880 4.640 -0.000 0.000 0.207 175 D C 0.510 176.904 176.300 0.156 0.000 1.034 175 D CA 1.214 55.285 54.000 0.117 0.000 0.861 175 D CB 0.445 41.295 40.800 0.084 0.000 0.943 175 D HN 0.499 nan 8.370 nan 0.000 0.515 176 S N -0.151 115.685 115.700 0.227 0.000 2.651 176 S HA 0.461 4.930 4.470 -0.000 0.000 0.279 176 S C -0.414 174.348 174.600 0.270 0.000 1.148 176 S CA -0.820 57.505 58.200 0.209 0.000 0.837 176 S CB 2.353 65.648 63.200 0.158 0.000 1.138 176 S HN -0.128 nan 8.310 nan 0.000 0.478 177 M N 1.776 121.459 119.600 0.138 0.000 2.291 177 M HA 0.552 5.032 4.480 -0.000 0.000 0.324 177 M C -0.858 175.507 176.300 0.109 0.000 1.148 177 M CA -0.198 55.108 55.300 0.010 0.000 1.104 177 M CB 0.067 32.611 32.600 -0.093 0.000 1.483 177 M HN 0.713 nan 8.290 nan 0.000 0.467 178 F N 0.330 120.206 119.950 -0.123 0.000 2.601 178 F HA 0.458 4.985 4.527 -0.000 0.000 0.309 178 F C -0.025 175.670 175.800 -0.175 0.000 1.089 178 F CA -1.005 56.945 58.000 -0.084 0.000 0.940 178 F CB 1.508 40.522 39.000 0.022 0.000 1.273 178 F HN 0.561 nan 8.300 nan 0.000 0.450 179 R N 4.253 124.414 120.500 -0.565 0.000 2.370 179 R HA 0.332 4.672 4.340 -0.000 0.000 0.309 179 R C -1.252 174.920 176.300 -0.214 0.000 1.059 179 R CA -0.151 55.735 56.100 -0.357 0.000 0.981 179 R CB -0.099 29.950 30.300 -0.417 0.000 0.972 179 R HN 0.743 nan 8.270 nan 0.000 0.437 180 c N 7.685 126.189 118.600 -0.160 0.000 2.514 180 c HA 0.315 4.885 4.570 -0.000 0.000 0.392 180 c C -1.949 172.103 174.090 -0.063 0.000 1.294 180 c CA -1.327 54.910 56.329 -0.153 0.000 1.957 180 c CB 0.562 43.030 42.510 -0.070 0.000 2.541 180 c HN 0.699 nan 8.230 nan 0.000 0.569 181 P HA 0.089 nan 4.420 nan 0.000 0.269 181 P C -0.727 176.628 177.300 0.092 0.000 1.209 181 P CA 0.097 63.230 63.100 0.054 0.000 0.776 181 P CB 0.416 32.192 31.700 0.126 0.000 0.876 182 Q N 1.081 120.933 119.800 0.087 0.000 2.294 182 Q HA 0.131 4.471 4.340 -0.000 0.000 0.257 182 Q C 0.838 176.891 176.000 0.087 0.000 0.955 182 Q CA 0.168 56.030 55.803 0.098 0.000 0.936 182 Q CB 0.880 29.655 28.738 0.063 0.000 1.188 182 Q HN 0.498 nan 8.270 nan 0.000 0.420 183 S N 0.494 116.259 115.700 0.109 0.000 2.558 183 S HA -0.032 4.438 4.470 -0.000 0.000 0.217 183 S C 0.040 174.672 174.600 0.053 0.000 0.975 183 S CA -0.269 57.992 58.200 0.101 0.000 0.912 183 S CB 0.073 63.360 63.200 0.145 0.000 0.776 183 S HN 0.620 nan 8.310 nan 0.000 0.526 184 D N 2.169 122.577 120.400 0.013 0.000 3.091 184 D HA -0.120 4.520 4.640 -0.000 0.000 0.215 184 D C 0.601 176.877 176.300 -0.040 0.000 1.214 184 D CA 1.294 55.253 54.000 -0.069 0.000 0.870 184 D CB -1.357 39.394 40.800 -0.081 0.000 0.874 184 D HN 0.753 nan 8.370 nan 0.000 0.393 185 T N -3.632 110.913 114.554 -0.015 0.000 2.975 185 T HA 0.205 4.555 4.350 -0.000 0.000 0.257 185 T C 0.800 175.496 174.700 -0.007 0.000 1.003 185 T CA -0.128 61.977 62.100 0.008 0.000 0.932 185 T CB 0.322 69.225 68.868 0.058 0.000 1.087 185 T HN 0.394 nan 8.240 nan 0.000 0.512 186 c N 3.239 121.811 118.600 -0.047 0.000 2.330 186 c HA 0.589 5.159 4.570 -0.000 0.000 0.344 186 c C 0.285 174.301 174.090 -0.124 0.000 1.273 186 c CA -1.168 55.138 56.329 -0.038 0.000 1.879 186 c CB 0.259 42.800 42.510 0.052 0.000 2.376 186 c HN 0.456 nan 8.230 nan 0.000 0.534 187 D N 2.152 122.518 120.400 -0.056 0.000 2.359 187 D HA 0.115 4.755 4.640 -0.000 0.000 0.250 187 D C 0.905 177.169 176.300 -0.060 0.000 1.264 187 D CA 0.031 53.992 54.000 -0.065 0.000 0.911 187 D CB 0.632 41.415 40.800 -0.028 0.000 1.056 187 D HN 0.342 nan 8.370 nan 0.000 0.499 188 K N 0.907 121.237 120.400 -0.117 0.000 2.209 188 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 188 K C 1.957 178.542 176.600 -0.024 0.000 1.048 188 K CA 1.273 57.512 56.287 -0.080 0.000 0.940 188 K CB -0.428 31.986 32.500 -0.143 0.000 0.729 188 K HN 0.549 nan 8.250 nan 0.000 0.451 189 T N -2.219 112.316 114.554 -0.031 0.000 3.025 189 T HA 0.091 4.440 4.350 -0.000 0.000 0.270 189 T C 0.692 175.392 174.700 -0.000 0.000 1.126 189 T CA 0.601 62.692 62.100 -0.015 0.000 1.105 189 T CB -0.147 68.710 68.868 -0.020 0.000 0.884 189 T HN 0.089 nan 8.240 nan 0.000 0.522 190 A N 0.725 123.550 122.820 0.008 0.000 2.401 190 A HA 0.659 4.979 4.320 -0.000 0.000 0.310 190 A C -0.207 177.401 177.584 0.040 0.000 1.075 190 A CA -1.122 50.926 52.037 0.019 0.000 0.746 190 A CB 1.266 20.276 19.000 0.017 0.000 1.277 190 A HN 0.135 nan 8.150 nan 0.000 0.425 191 K N 0.554 120.975 120.400 0.035 0.000 2.319 191 K HA 0.287 4.606 4.320 -0.000 0.000 0.265 191 K C -0.368 176.275 176.600 0.071 0.000 1.000 191 K CA -0.087 56.230 56.287 0.049 0.000 0.943 191 K CB 0.831 33.334 32.500 0.005 0.000 0.950 191 K HN 0.382 nan 8.250 nan 0.000 0.485 192 V N 3.683 123.663 119.914 0.111 0.000 2.383 192 V HA 0.088 4.208 4.120 -0.000 0.000 0.275 192 V C 0.117 176.300 176.094 0.148 0.000 1.036 192 V CA -0.889 61.491 62.300 0.134 0.000 0.889 192 V CB 1.057 32.975 31.823 0.158 0.000 0.985 192 V HN 0.505 nan 8.190 nan 0.000 0.459 193 L N 5.868 127.174 121.223 0.138 0.000 2.367 193 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 193 L C -0.598 176.446 176.870 0.289 0.000 1.129 193 L CA 0.378 55.317 54.840 0.165 0.000 0.839 193 L CB 0.448 42.573 42.059 0.109 0.000 1.133 193 L HN 0.539 nan 8.230 nan 0.000 0.453 194 F N 6.093 126.130 119.950 0.145 0.000 2.291 194 F HA 0.448 4.975 4.527 -0.000 0.000 0.368 194 F C 0.392 176.293 175.800 0.169 0.000 1.085 194 F CA -0.943 57.129 58.000 0.119 0.000 1.165 194 F CB 0.124 39.210 39.000 0.143 0.000 1.429 194 F HN 0.605 nan 8.300 nan 0.000 0.503 195 R N 3.410 124.186 120.500 0.460 0.000 2.643 195 R HA 0.255 4.595 4.340 -0.000 0.000 0.270 195 R C 0.098 176.566 176.300 0.279 0.000 1.061 195 R CA -0.234 56.033 56.100 0.278 0.000 1.107 195 R CB 0.668 31.098 30.300 0.217 0.000 0.999 195 R HN 0.665 nan 8.270 nan 0.000 0.460 196 R N 0.000 120.553 120.500 0.088 0.000 2.786 196 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 196 R CA 0.000 56.123 56.100 0.039 0.000 0.921 196 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535