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_A 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 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 2 F N 1.397 121.334 119.950 -0.022 0.000 2.435 2 F HA 0.483 5.009 4.527 -0.001 0.000 0.316 2 F C 1.383 177.147 175.800 -0.060 0.000 1.220 2 F CA -0.264 57.707 58.000 -0.048 0.000 1.241 2 F CB 0.491 39.447 39.000 -0.073 0.000 1.234 2 F HN 0.336 nan 8.300 nan 0.000 0.569 3 E N -0.187 120.034 120.200 0.035 0.000 2.140 3 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 3 E C -0.948 175.568 176.600 -0.139 0.000 0.973 3 E CA 0.783 57.152 56.400 -0.050 0.000 0.829 3 E CB 0.091 29.895 29.700 0.173 0.000 0.781 3 E HN 0.722 nan 8.360 nan 0.000 0.466 4 Y N -2.077 118.262 120.300 0.065 0.000 2.689 4 Y HA 0.533 5.083 4.550 -0.001 0.000 0.333 4 Y C -1.552 174.602 175.900 0.424 0.000 1.208 4 Y CA -1.380 56.742 58.100 0.037 0.000 1.055 4 Y CB 0.913 39.283 38.460 -0.149 0.000 1.304 4 Y HN -0.297 nan 8.280 nan 0.000 0.455 5 L N 2.620 124.148 121.223 0.509 0.000 2.322 5 L HA 0.497 4.837 4.340 -0.001 0.000 0.281 5 L C -0.674 176.470 176.870 0.457 0.000 1.014 5 L CA -0.742 54.323 54.840 0.375 0.000 0.815 5 L CB 2.010 44.266 42.059 0.328 0.000 1.247 5 L HN 0.749 nan 8.230 nan 0.000 0.421 6 Q N 3.724 123.704 119.800 0.301 0.000 2.368 6 Q HA 0.347 4.686 4.340 -0.001 0.000 0.263 6 Q C -1.266 174.702 176.000 -0.053 0.000 1.009 6 Q CA -0.928 55.013 55.803 0.230 0.000 0.818 6 Q CB 1.828 30.740 28.738 0.289 0.000 1.239 6 Q HN 0.508 nan 8.270 nan 0.000 0.464 7 L N 5.340 126.567 121.223 0.007 0.000 2.315 7 L HA 0.304 4.643 4.340 -0.001 0.000 0.283 7 L C -1.330 175.360 176.870 -0.299 0.000 1.089 7 L CA 0.011 54.751 54.840 -0.166 0.000 0.833 7 L CB 1.119 43.191 42.059 0.021 0.000 1.170 7 L HN 0.423 nan 8.230 nan 0.000 0.442 8 V N 7.189 126.802 119.914 -0.502 0.000 2.350 8 V HA 0.359 4.479 4.120 -0.001 0.000 0.276 8 V C 0.144 176.064 176.094 -0.289 0.000 1.028 8 V CA -0.512 61.514 62.300 -0.456 0.000 0.860 8 V CB 1.116 32.492 31.823 -0.746 0.000 0.990 8 V HN 0.580 nan 8.190 nan 0.000 0.453 9 L N 4.447 125.564 121.223 -0.177 0.000 2.296 9 L HA 0.523 4.862 4.340 -0.001 0.000 0.286 9 L C 0.396 177.330 176.870 0.108 0.000 1.023 9 L CA -0.184 54.630 54.840 -0.043 0.000 0.812 9 L CB 1.845 43.869 42.059 -0.059 0.000 1.223 9 L HN 0.530 nan 8.230 nan 0.000 0.421 10 T N 1.776 116.396 114.554 0.109 0.000 2.882 10 T HA 0.124 4.474 4.350 -0.001 0.000 0.287 10 T C -0.544 174.278 174.700 0.204 0.000 0.992 10 T CA -0.214 61.918 62.100 0.054 0.000 1.076 10 T CB 1.032 69.817 68.868 -0.138 0.000 0.961 10 T HN 0.489 nan 8.240 nan 0.000 0.490 11 W N 5.940 127.192 121.300 -0.081 0.000 2.367 11 W HA 0.225 4.885 4.660 -0.001 0.000 0.329 11 W C -2.439 174.009 176.519 -0.117 0.000 1.066 11 W CA -2.901 54.286 57.345 -0.263 0.000 1.435 11 W CB 0.934 30.296 29.460 -0.164 0.000 1.296 11 W HN 0.624 nan 8.180 nan 0.000 0.401 12 P HA -0.311 nan 4.420 nan 0.000 0.217 12 P C 1.645 178.700 177.300 -0.408 0.000 1.158 12 P CA 3.465 66.311 63.100 -0.423 0.000 0.887 12 P CB 0.087 31.519 31.700 -0.446 0.000 0.792 13 A N -1.052 121.268 122.820 -0.834 0.000 1.908 13 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 13 A C 2.527 180.051 177.584 -0.100 0.000 1.181 13 A CA 2.443 54.212 52.037 -0.447 0.000 0.627 13 A CB -1.654 17.048 19.000 -0.497 0.000 0.818 13 A HN 0.242 nan 8.150 nan 0.000 0.445 14 S N -1.912 113.780 115.700 -0.013 0.000 2.371 14 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 14 S C 1.748 176.532 174.600 0.308 0.000 1.029 14 S CA 1.250 59.620 58.200 0.282 0.000 0.978 14 S CB -0.497 62.995 63.200 0.486 0.000 0.833 14 S HN 0.565 nan 8.310 nan 0.000 0.466 15 F N 1.752 121.716 119.950 0.024 0.000 2.126 15 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 15 F C 2.241 178.100 175.800 0.098 0.000 1.096 15 F CA 1.620 59.638 58.000 0.029 0.000 1.255 15 F CB -0.513 38.405 39.000 -0.137 0.000 0.997 15 F HN 0.292 nan 8.300 nan 0.000 0.479 16 c N -0.777 117.942 118.600 0.199 0.000 2.522 16 c HA -0.040 4.530 4.570 -0.001 0.000 0.271 16 c C 2.219 176.355 174.090 0.078 0.000 1.425 16 c CA 0.188 56.578 56.329 0.103 0.000 1.751 16 c CB -2.000 40.567 42.510 0.094 0.000 1.775 16 c HN 0.616 nan 8.230 nan 0.000 0.557 17 Y N 1.130 121.430 120.300 -0.000 0.000 2.476 17 Y HA 0.280 4.829 4.550 -0.001 0.000 0.283 17 Y C 2.344 178.240 175.900 -0.006 0.000 1.109 17 Y CA 1.187 59.293 58.100 0.011 0.000 1.246 17 Y CB -0.094 38.396 38.460 0.050 0.000 1.068 17 Y HN 0.191 nan 8.280 nan 0.000 0.552 18 A N -0.630 122.225 122.820 0.059 0.000 2.220 18 A HA 0.230 4.550 4.320 -0.001 0.000 0.211 18 A C 0.288 177.778 177.584 -0.156 0.000 1.176 18 A CA 0.038 52.053 52.037 -0.037 0.000 0.834 18 A CB -0.078 18.946 19.000 0.041 0.000 0.868 18 A HN 0.331 nan 8.150 nan 0.000 0.488 19 N N -1.128 117.423 118.700 -0.248 0.000 2.455 19 N HA 0.249 4.988 4.740 -0.001 0.000 0.278 19 N C -1.514 173.910 175.510 -0.142 0.000 1.291 19 N CA -0.572 52.311 53.050 -0.279 0.000 0.780 19 N CB 0.905 39.006 38.487 -0.642 0.000 1.520 19 N HN 0.281 nan 8.380 nan 0.000 0.486 20 H N 0.006 118.989 119.070 -0.146 0.000 2.742 20 H HA 0.356 4.911 4.556 -0.001 0.000 0.302 20 H C -0.807 174.498 175.328 -0.039 0.000 1.069 20 H CA 0.143 56.135 56.048 -0.093 0.000 1.446 20 H CB 0.187 29.889 29.762 -0.100 0.000 1.462 20 H HN 0.357 nan 8.280 nan 0.000 0.499 21 c N 5.253 123.532 118.600 -0.535 0.000 2.411 21 c HA 0.244 4.813 4.570 -0.001 0.000 0.330 21 c C 1.107 174.899 174.090 -0.497 0.000 1.224 21 c CA -0.654 55.473 56.329 -0.336 0.000 1.770 21 c CB 1.446 43.915 42.510 -0.069 0.000 2.297 21 c HN 0.886 nan 8.230 nan 0.000 0.507 22 E N 0.811 120.844 120.200 -0.278 0.000 2.460 22 E HA 0.111 4.460 4.350 -0.001 0.000 0.200 22 E C 0.476 177.042 176.600 -0.056 0.000 1.011 22 E CA 0.291 56.596 56.400 -0.158 0.000 0.912 22 E CB 0.350 30.002 29.700 -0.080 0.000 0.953 22 E HN 0.512 nan 8.360 nan 0.000 0.494 23 R N 0.802 121.279 120.500 -0.039 0.000 2.732 23 R HA 0.374 4.713 4.340 -0.001 0.000 0.278 23 R C 0.340 176.627 176.300 -0.021 0.000 0.976 23 R CA -1.056 55.041 56.100 -0.006 0.000 0.963 23 R CB 1.202 31.515 30.300 0.022 0.000 1.150 23 R HN -0.058 nan 8.270 nan 0.000 0.478 24 I N 1.899 122.459 120.570 -0.017 0.000 2.618 24 I HA 0.015 4.185 4.170 -0.001 0.000 0.284 24 I C 0.847 176.937 176.117 -0.046 0.000 1.146 24 I CA -0.295 60.987 61.300 -0.029 0.000 1.425 24 I CB 0.267 38.253 38.000 -0.024 0.000 1.383 24 I HN 0.552 nan 8.210 nan 0.000 0.562 25 A N 9.348 132.128 122.820 -0.068 0.000 2.484 25 A HA 0.400 4.720 4.320 -0.001 0.000 0.268 25 A C -2.055 175.433 177.584 -0.160 0.000 1.114 25 A CA -0.833 51.132 52.037 -0.120 0.000 0.780 25 A CB -0.774 18.132 19.000 -0.157 0.000 1.061 25 A HN 0.493 nan 8.150 nan 0.000 0.505 26 P HA 0.101 nan 4.420 nan 0.000 0.272 26 P C 0.122 177.274 177.300 -0.246 0.000 1.223 26 P CA -0.141 62.874 63.100 -0.142 0.000 0.784 26 P CB 0.471 32.117 31.700 -0.090 0.000 0.923 27 N N 2.032 120.635 118.700 -0.161 0.000 2.623 27 N HA 0.038 4.778 4.740 -0.001 0.000 0.263 27 N C -0.643 174.863 175.510 -0.006 0.000 1.218 27 N CA 0.047 53.001 53.050 -0.161 0.000 0.949 27 N CB -0.804 37.658 38.487 -0.041 0.000 1.270 27 N HN 0.237 nan 8.380 nan 0.000 0.507 28 N N -0.658 118.011 118.700 -0.052 0.000 2.710 28 N HA 0.264 5.003 4.740 -0.001 0.000 0.257 28 N C -1.480 174.127 175.510 0.162 0.000 1.327 28 N CA -0.606 52.569 53.050 0.208 0.000 0.861 28 N CB 0.544 39.145 38.487 0.190 0.000 1.532 28 N HN -0.120 nan 8.380 nan 0.000 0.499 29 F N 0.688 120.862 119.950 0.372 0.000 2.563 29 F HA 0.231 4.758 4.527 -0.001 0.000 0.363 29 F C 1.583 177.461 175.800 0.130 0.000 1.123 29 F CA 0.443 58.611 58.000 0.279 0.000 1.307 29 F CB 0.630 39.758 39.000 0.215 0.000 1.115 29 F HN 0.340 nan 8.300 nan 0.000 0.592 30 T N 0.419 115.107 114.554 0.222 0.000 2.916 30 T HA 0.685 5.035 4.350 -0.001 0.000 0.292 30 T C -0.432 174.275 174.700 0.012 0.000 1.064 30 T CA -1.006 61.163 62.100 0.114 0.000 1.011 30 T CB 1.317 70.222 68.868 0.062 0.000 1.152 30 T HN 0.357 nan 8.240 nan 0.000 0.510 31 I N 2.036 122.532 120.570 -0.122 0.000 2.496 31 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 31 I C 1.300 177.077 176.117 -0.566 0.000 1.080 31 I CA -0.306 60.707 61.300 -0.478 0.000 1.404 31 I CB 0.782 38.239 38.000 -0.905 0.000 1.403 31 I HN 0.863 nan 8.210 nan 0.000 0.539 32 H N 4.749 123.516 119.070 -0.505 0.000 2.476 32 H HA 0.377 4.933 4.556 -0.001 0.000 0.292 32 H C 0.421 175.675 175.328 -0.122 0.000 1.019 32 H CA 0.672 56.592 56.048 -0.214 0.000 1.330 32 H CB 0.746 30.449 29.762 -0.098 0.000 1.451 32 H HN 0.663 nan 8.280 nan 0.000 0.535 33 G N -0.348 108.111 108.800 -0.567 0.000 2.451 33 G HA2 0.374 4.333 3.960 -0.001 0.000 0.292 33 G HA3 0.374 4.333 3.960 -0.001 0.000 0.292 33 G C -2.264 172.218 174.900 -0.697 0.000 1.427 33 G CA -0.552 44.280 45.100 -0.447 0.000 0.792 33 G HN 0.232 nan 8.290 nan 0.000 0.498 34 L N 0.623 121.643 121.223 -0.339 0.000 2.427 34 L HA 0.746 5.085 4.340 -0.001 0.000 0.264 34 L C -1.604 175.316 176.870 0.083 0.000 0.989 34 L CA -1.093 53.575 54.840 -0.286 0.000 0.865 34 L CB 0.728 42.540 42.059 -0.411 0.000 1.209 34 L HN 0.519 nan 8.230 nan 0.000 0.430 35 W N 6.006 127.213 121.300 -0.155 0.000 2.294 35 W HA 0.508 5.167 4.660 -0.001 0.000 0.314 35 W C -2.404 173.991 176.519 -0.206 0.000 1.044 35 W CA -3.194 54.014 57.345 -0.229 0.000 1.284 35 W CB 0.765 30.004 29.460 -0.368 0.000 1.231 35 W HN 0.379 nan 8.180 nan 0.000 0.419 36 P HA 0.163 nan 4.420 nan 0.000 0.275 36 P C -0.146 176.935 177.300 -0.366 0.000 1.227 36 P CA 0.518 63.240 63.100 -0.629 0.000 0.781 36 P CB 1.353 32.287 31.700 -1.276 0.000 0.906 37 D N 1.265 121.427 120.400 -0.396 0.000 2.692 37 D HA 0.349 4.988 4.640 -0.001 0.000 0.303 37 D C -1.154 174.934 176.300 -0.353 0.000 1.278 37 D CA -0.285 53.500 54.000 -0.359 0.000 0.852 37 D CB 1.530 42.102 40.800 -0.379 0.000 1.375 37 D HN 0.177 nan 8.370 nan 0.000 0.453 38 N N -0.335 118.320 118.700 -0.075 0.000 2.265 38 N HA 0.274 5.013 4.740 -0.001 0.000 0.300 38 N C 0.978 176.691 175.510 0.339 0.000 1.148 38 N CA -0.440 52.697 53.050 0.146 0.000 0.772 38 N CB 2.276 40.838 38.487 0.125 0.000 1.434 38 N HN 0.062 nan 8.380 nan 0.000 0.481 39 V N 1.784 121.953 119.914 0.425 0.000 2.358 39 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 39 V C 2.156 178.386 176.094 0.226 0.000 1.047 39 V CA 1.735 64.251 62.300 0.360 0.000 1.035 39 V CB -0.574 31.418 31.823 0.282 0.000 0.658 39 V HN 0.707 nan 8.190 nan 0.000 0.452 40 K N 0.495 121.001 120.400 0.177 0.000 1.983 40 K HA -0.146 4.174 4.320 -0.001 0.000 0.225 40 K C 1.252 177.925 176.600 0.121 0.000 1.030 40 K CA 1.800 58.163 56.287 0.126 0.000 1.027 40 K CB -0.862 31.698 32.500 0.101 0.000 0.757 40 K HN 0.369 nan 8.250 nan 0.000 0.444 41 T N 0.438 115.056 114.554 0.107 0.000 2.925 41 T HA 0.226 4.576 4.350 -0.001 0.000 0.285 41 T C -0.598 174.170 174.700 0.113 0.000 1.021 41 T CA -1.020 61.139 62.100 0.100 0.000 1.042 41 T CB 0.939 69.851 68.868 0.073 0.000 1.037 41 T HN 0.195 nan 8.240 nan 0.000 0.481 42 R N 2.699 123.277 120.500 0.130 0.000 2.489 42 R HA 0.215 4.554 4.340 -0.001 0.000 0.287 42 R C -0.409 175.984 176.300 0.156 0.000 1.053 42 R CA -0.463 55.729 56.100 0.154 0.000 1.036 42 R CB 0.039 30.432 30.300 0.155 0.000 0.966 42 R HN 0.448 nan 8.270 nan 0.000 0.432 43 L N 4.816 126.098 121.223 0.098 0.000 2.275 43 L HA 0.314 4.653 4.340 -0.001 0.000 0.288 43 L C -0.481 176.404 176.870 0.026 0.000 1.046 43 L CA -0.059 54.782 54.840 0.002 0.000 0.805 43 L CB 0.441 42.485 42.059 -0.026 0.000 1.193 43 L HN 0.823 nan 8.230 nan 0.000 0.426 44 H N 1.111 120.096 119.070 -0.142 0.000 3.024 44 H HA 0.416 4.972 4.556 -0.001 0.000 0.324 44 H C -0.413 174.772 175.328 -0.239 0.000 1.347 44 H CA -1.051 54.837 56.048 -0.267 0.000 1.182 44 H CB 0.168 29.736 29.762 -0.323 0.000 1.889 44 H HN 0.566 nan 8.280 nan 0.000 0.528 45 N N -0.677 117.892 118.700 -0.219 0.000 2.705 45 N HA -0.206 4.533 4.740 -0.001 0.000 0.255 45 N C -0.898 174.486 175.510 -0.210 0.000 1.008 45 N CA 0.942 53.875 53.050 -0.194 0.000 0.742 45 N CB -1.222 37.218 38.487 -0.079 0.000 0.906 45 N HN 0.674 nan 8.380 nan 0.000 0.541 46 c N 0.806 119.279 118.600 -0.212 0.000 2.605 46 c HA 0.256 4.825 4.570 -0.001 0.000 0.404 46 c C 1.012 175.019 174.090 -0.139 0.000 1.284 46 c CA -0.564 55.663 56.329 -0.170 0.000 2.199 46 c CB 0.566 42.983 42.510 -0.155 0.000 2.647 46 c HN 0.241 nan 8.230 nan 0.000 0.604 47 K N 3.012 123.349 120.400 -0.104 0.000 2.123 47 K HA 0.540 4.859 4.320 -0.001 0.000 0.259 47 K C -2.014 174.547 176.600 -0.065 0.000 0.960 47 K CA -1.186 55.053 56.287 -0.080 0.000 0.872 47 K CB 0.541 33.004 32.500 -0.062 0.000 1.079 47 K HN 0.589 nan 8.250 nan 0.000 0.440 48 P HA 0.286 nan 4.420 nan 0.000 0.279 48 P C -0.962 176.293 177.300 -0.075 0.000 1.252 48 P CA -0.644 62.424 63.100 -0.053 0.000 0.811 48 P CB 0.831 32.511 31.700 -0.033 0.000 1.035 49 K N 2.449 122.808 120.400 -0.069 0.000 2.436 49 K HA 0.158 4.478 4.320 -0.001 0.000 0.282 49 K C -1.711 174.851 176.600 -0.063 0.000 1.044 49 K CA -0.917 55.320 56.287 -0.083 0.000 1.028 49 K CB -0.386 32.083 32.500 -0.052 0.000 0.919 49 K HN 0.428 nan 8.250 nan 0.000 0.474 50 P HA 0.009 nan 4.420 nan 0.000 0.281 50 P C -0.605 176.768 177.300 0.122 0.000 1.252 50 P CA -0.556 62.532 63.100 -0.021 0.000 0.778 50 P CB 0.898 32.490 31.700 -0.181 0.000 0.895 51 T N 1.170 115.802 114.554 0.131 0.000 2.916 51 T HA 0.113 4.463 4.350 -0.001 0.000 0.303 51 T C -0.309 174.499 174.700 0.179 0.000 1.025 51 T CA -0.228 61.947 62.100 0.125 0.000 1.142 51 T CB 0.031 68.931 68.868 0.054 0.000 0.947 51 T HN 0.358 nan 8.240 nan 0.000 0.544 52 Y N 2.314 122.606 120.300 -0.013 0.000 2.328 52 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 52 Y C -0.258 175.405 175.900 -0.394 0.000 1.008 52 Y CA -0.606 57.377 58.100 -0.194 0.000 1.129 52 Y CB 1.243 39.588 38.460 -0.191 0.000 1.185 52 Y HN 0.819 nan 8.280 nan 0.000 0.476 53 S N 5.461 120.532 115.700 -1.047 0.000 2.475 53 S HA 0.347 4.816 4.470 -0.001 0.000 0.298 53 S C -1.407 172.416 174.600 -1.295 0.000 1.119 53 S CA -0.551 57.136 58.200 -0.854 0.000 1.085 53 S CB 0.338 63.193 63.200 -0.576 0.000 1.028 53 S HN 0.548 nan 8.310 nan 0.000 0.489 54 Y N 1.886 121.861 120.300 -0.540 0.000 2.465 54 Y HA 0.215 4.764 4.550 -0.001 0.000 0.331 54 Y C 0.423 176.094 175.900 -0.381 0.000 1.102 54 Y CA -0.209 57.672 58.100 -0.366 0.000 1.358 54 Y CB -0.107 38.296 38.460 -0.094 0.000 1.213 54 Y HN 0.524 nan 8.280 nan 0.000 0.525 55 F N 1.835 121.712 119.950 -0.122 0.000 2.450 55 F HA 0.355 4.881 4.527 -0.001 0.000 0.339 55 F C 0.863 176.642 175.800 -0.035 0.000 1.146 55 F CA 0.046 57.955 58.000 -0.153 0.000 1.267 55 F CB 0.940 39.781 39.000 -0.265 0.000 1.178 55 F HN 0.489 nan 8.300 nan 0.000 0.585 56 T N -1.081 113.577 114.554 0.173 0.000 2.812 56 T HA 0.710 5.060 4.350 -0.001 0.000 0.294 56 T C 0.229 174.961 174.700 0.054 0.000 1.159 56 T CA -0.436 61.721 62.100 0.094 0.000 1.008 56 T CB 1.157 70.057 68.868 0.054 0.000 1.289 56 T HN 1.176 nan 8.240 nan 0.000 0.514 57 G N 1.427 110.248 108.800 0.035 0.000 2.634 57 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.309 57 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.309 57 G C 0.845 175.745 174.900 -0.001 0.000 1.265 57 G CA 1.138 46.247 45.100 0.016 0.000 0.998 57 G HN 1.103 nan 8.290 nan 0.000 0.551 58 K N -0.633 119.758 120.400 -0.015 0.000 2.002 58 K HA -0.092 4.228 4.320 -0.001 0.000 0.209 58 K C 2.752 179.307 176.600 -0.075 0.000 1.048 58 K CA 2.375 58.644 56.287 -0.031 0.000 0.930 58 K CB -0.276 32.207 32.500 -0.028 0.000 0.714 58 K HN 0.422 nan 8.250 nan 0.000 0.438 59 M N 1.262 120.789 119.600 -0.122 0.000 2.108 59 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 59 M C 1.847 177.939 176.300 -0.348 0.000 1.066 59 M CA 1.305 56.433 55.300 -0.286 0.000 1.107 59 M CB -0.486 31.878 32.600 -0.392 0.000 1.356 59 M HN 0.306 nan 8.290 nan 0.000 0.406 60 L N 0.531 121.651 121.223 -0.173 0.000 2.017 60 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 60 L C 1.925 178.781 176.870 -0.023 0.000 1.073 60 L CA 1.959 56.754 54.840 -0.075 0.000 0.745 60 L CB -1.249 40.861 42.059 0.085 0.000 0.894 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 N N 0.027 118.722 118.700 -0.009 0.000 2.166 61 N HA -0.168 4.572 4.740 -0.001 0.000 0.186 61 N C 1.474 176.988 175.510 0.007 0.000 1.019 61 N CA 1.512 54.573 53.050 0.019 0.000 0.856 61 N CB -0.382 38.114 38.487 0.015 0.000 0.993 61 N HN 0.438 nan 8.380 nan 0.000 0.426 62 D N 0.860 121.246 120.400 -0.023 0.000 2.117 62 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 62 D C 2.188 178.526 176.300 0.063 0.000 0.987 62 D CA 0.509 54.542 54.000 0.055 0.000 0.829 62 D CB -0.229 40.581 40.800 0.016 0.000 0.961 62 D HN 0.226 nan 8.370 nan 0.000 0.460 63 L N 0.380 121.510 121.223 -0.155 0.000 2.109 63 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 63 L C 2.079 179.051 176.870 0.171 0.000 1.086 63 L CA 0.967 55.650 54.840 -0.261 0.000 0.760 63 L CB -0.250 41.068 42.059 -1.236 0.000 0.910 63 L HN -0.055 nan 8.230 nan 0.000 0.437 64 D N 0.072 120.635 120.400 0.272 0.000 2.178 64 D HA -0.234 4.406 4.640 -0.001 0.000 0.201 64 D C 2.186 178.630 176.300 0.240 0.000 0.980 64 D CA 1.225 55.486 54.000 0.434 0.000 0.842 64 D CB 0.222 41.204 40.800 0.303 0.000 0.948 64 D HN 0.133 nan 8.370 nan 0.000 0.472 65 K N -1.334 119.117 120.400 0.085 0.000 2.063 65 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 65 K C 1.805 178.353 176.600 -0.087 0.000 1.039 65 K CA 0.774 57.012 56.287 -0.081 0.000 0.957 65 K CB -0.098 32.222 32.500 -0.301 0.000 0.764 65 K HN 0.251 nan 8.250 nan 0.000 0.447 66 H N -2.246 116.913 119.070 0.148 0.000 2.470 66 H HA -0.033 4.522 4.556 -0.001 0.000 0.289 66 H C 0.320 175.785 175.328 0.228 0.000 1.033 66 H CA 0.843 56.975 56.048 0.141 0.000 1.331 66 H CB 0.285 30.096 29.762 0.083 0.000 1.414 66 H HN 0.285 nan 8.280 nan 0.000 0.545 67 W N 1.674 123.109 121.300 0.226 0.000 1.903 67 W HA 0.300 4.960 4.660 -0.001 0.000 0.349 67 W C -0.569 176.240 176.519 0.483 0.000 0.814 67 W CA -1.365 56.173 57.345 0.322 0.000 2.728 67 W CB -0.389 29.246 29.460 0.292 0.000 1.621 67 W HN -0.032 nan 8.180 nan 0.000 0.644 68 M N 2.277 122.190 119.600 0.522 0.000 2.290 68 M HA -0.071 4.409 4.480 -0.001 0.000 0.356 68 M C 0.513 177.005 176.300 0.320 0.000 1.448 68 M CA 1.336 56.857 55.300 0.368 0.000 0.993 68 M CB 0.595 33.301 32.600 0.177 0.000 1.934 68 M HN 0.129 nan 8.290 nan 0.000 0.461 69 Q N 5.913 125.831 119.800 0.195 0.000 2.678 69 Q HA 0.138 4.478 4.340 -0.001 0.000 0.222 69 Q C 0.743 176.840 176.000 0.161 0.000 1.281 69 Q CA -0.272 55.609 55.803 0.130 0.000 0.994 69 Q CB 0.152 28.819 28.738 -0.120 0.000 1.452 69 Q HN 0.825 nan 8.270 nan 0.000 0.570 70 L N 0.931 122.205 121.223 0.085 0.000 2.187 70 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 70 L C 1.609 178.531 176.870 0.087 0.000 1.100 70 L CA 1.426 56.298 54.840 0.053 0.000 0.765 70 L CB -0.227 41.799 42.059 -0.054 0.000 0.904 70 L HN 0.434 nan 8.230 nan 0.000 0.437 71 K N -0.933 119.529 120.400 0.104 0.000 2.459 71 K HA 0.091 4.410 4.320 -0.001 0.000 0.193 71 K C -0.282 176.030 176.600 -0.480 0.000 1.030 71 K CA 0.338 56.526 56.287 -0.164 0.000 1.026 71 K CB 0.221 32.573 32.500 -0.246 0.000 0.809 71 K HN 0.030 nan 8.250 nan 0.000 0.504 72 F N 0.709 120.682 119.950 0.038 0.000 2.577 72 F HA 0.267 4.794 4.527 -0.000 0.000 0.318 72 F C 0.216 176.037 175.800 0.035 0.000 1.065 72 F CA -1.577 56.447 58.000 0.039 0.000 0.929 72 F CB 1.253 40.313 39.000 0.100 0.000 1.237 72 F HN -0.263 nan 8.300 nan 0.000 0.468 73 E N 0.494 120.834 120.200 0.233 0.000 2.436 73 E HA -0.054 4.296 4.350 -0.001 0.000 0.262 73 E C 0.947 177.645 176.600 0.163 0.000 1.063 73 E CA 0.190 56.683 56.400 0.156 0.000 0.944 73 E CB 0.428 30.212 29.700 0.140 0.000 0.950 73 E HN 0.661 nan 8.360 nan 0.000 0.444 74 Q N 1.624 121.486 119.800 0.104 0.000 2.061 74 Q HA -0.285 4.055 4.340 -0.001 0.000 0.204 74 Q C 1.373 177.418 176.000 0.075 0.000 0.984 74 Q CA 2.101 57.953 55.803 0.082 0.000 0.846 74 Q CB 0.024 28.801 28.738 0.064 0.000 0.902 74 Q HN 0.673 nan 8.270 nan 0.000 0.421 75 D N -0.861 119.589 120.400 0.085 0.000 2.084 75 D HA -0.219 4.421 4.640 -0.001 0.000 0.194 75 D C 1.700 178.035 176.300 0.058 0.000 0.990 75 D CA 1.367 55.407 54.000 0.067 0.000 0.826 75 D CB -0.404 40.439 40.800 0.072 0.000 0.971 75 D HN 0.413 nan 8.370 nan 0.000 0.453 76 Y N 0.539 120.842 120.300 0.005 0.000 2.181 76 Y HA -0.062 4.487 4.550 -0.000 0.000 0.288 76 Y C 2.276 178.112 175.900 -0.106 0.000 1.146 76 Y CA 2.220 60.304 58.100 -0.026 0.000 1.164 76 Y CB -0.610 37.870 38.460 0.033 0.000 0.982 76 Y HN 0.054 nan 8.280 nan 0.000 0.515 77 G N -0.149 108.648 108.800 -0.006 0.000 2.446 77 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 77 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 77 G C 1.758 176.472 174.900 -0.310 0.000 1.168 77 G CA 0.938 45.898 45.100 -0.233 0.000 0.771 77 G HN 0.357 nan 8.290 nan 0.000 0.551 78 R N -0.444 119.989 120.500 -0.112 0.000 2.115 78 R HA 0.024 4.364 4.340 -0.001 0.000 0.226 78 R C 2.732 179.033 176.300 0.003 0.000 1.100 78 R CA 1.511 57.621 56.100 0.017 0.000 0.980 78 R CB -0.276 30.063 30.300 0.066 0.000 0.875 78 R HN 0.307 nan 8.270 nan 0.000 0.445 79 T N 0.499 114.982 114.554 -0.118 0.000 2.866 79 T HA -0.007 4.342 4.350 -0.001 0.000 0.250 79 T C 1.324 175.872 174.700 -0.253 0.000 1.033 79 T CA 0.801 62.801 62.100 -0.167 0.000 1.145 79 T CB 0.110 68.858 68.868 -0.201 0.000 0.866 79 T HN 0.114 nan 8.240 nan 0.000 0.434 80 E N 1.069 120.986 120.200 -0.471 0.000 2.452 80 E HA 0.105 4.454 4.350 -0.001 0.000 0.197 80 E C 0.321 176.817 176.600 -0.173 0.000 1.022 80 E CA 0.038 56.168 56.400 -0.450 0.000 0.890 80 E CB -0.146 28.956 29.700 -0.997 0.000 0.918 80 E HN 0.553 nan 8.360 nan 0.000 0.496 81 Q N 0.663 120.289 119.800 -0.289 0.000 2.423 81 Q HA -0.178 4.162 4.340 -0.001 0.000 0.332 81 Q C -1.630 174.118 176.000 -0.419 0.000 1.355 81 Q CA 0.427 56.026 55.803 -0.340 0.000 0.947 81 Q CB -1.131 27.727 28.738 0.201 0.000 1.189 81 Q HN 0.289 nan 8.270 nan 0.000 0.418 82 P HA -0.183 nan 4.420 nan 0.000 0.216 82 P C 0.881 178.009 177.300 -0.288 0.000 1.153 82 P CA 1.321 64.157 63.100 -0.440 0.000 0.848 82 P CB 0.178 31.451 31.700 -0.712 0.000 0.787 83 S N -1.252 114.247 115.700 -0.335 0.000 2.377 83 S HA -0.059 4.411 4.470 -0.001 0.000 0.223 83 S C 1.790 176.438 174.600 0.080 0.000 1.030 83 S CA 0.716 58.911 58.200 -0.008 0.000 0.970 83 S CB -0.837 62.410 63.200 0.079 0.000 0.830 83 S HN 0.177 nan 8.310 nan 0.000 0.473 84 W N 2.397 123.620 121.300 -0.128 0.000 2.358 84 W HA 0.046 4.705 4.660 -0.001 0.000 0.303 84 W C 2.285 178.729 176.519 -0.126 0.000 1.208 84 W CA 0.523 57.772 57.345 -0.161 0.000 1.274 84 W CB -1.088 28.210 29.460 -0.270 0.000 1.138 84 W HN 0.319 nan 8.180 nan 0.000 0.515 85 K N -0.344 119.824 120.400 -0.386 0.000 2.026 85 K HA -0.261 4.059 4.320 -0.001 0.000 0.208 85 K C 2.168 178.722 176.600 -0.076 0.000 1.048 85 K CA 1.624 57.463 56.287 -0.747 0.000 0.929 85 K CB -0.850 31.140 32.500 -0.850 0.000 0.713 85 K HN 0.039 nan 8.250 nan 0.000 0.439 86 Y N 1.923 122.178 120.300 -0.074 0.000 2.145 86 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 86 Y C 2.299 178.275 175.900 0.127 0.000 1.145 86 Y CA 1.685 59.803 58.100 0.031 0.000 1.148 86 Y CB -0.198 38.304 38.460 0.070 0.000 0.981 86 Y HN 0.183 nan 8.280 nan 0.000 0.507 87 Q N -1.196 118.745 119.800 0.234 0.000 2.124 87 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 87 Q C 2.145 178.309 176.000 0.273 0.000 0.977 87 Q CA 1.757 57.751 55.803 0.317 0.000 0.850 87 Q CB -0.956 28.169 28.738 0.645 0.000 0.901 87 Q HN 0.673 nan 8.270 nan 0.000 0.429 88 Y N 0.981 121.388 120.300 0.179 0.000 2.163 88 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 88 Y C 2.051 177.901 175.900 -0.085 0.000 1.136 88 Y CA 1.043 59.185 58.100 0.071 0.000 1.147 88 Y CB -0.283 38.409 38.460 0.388 0.000 0.987 88 Y HN -0.012 nan 8.280 nan 0.000 0.509 89 I N -0.024 120.464 120.570 -0.137 0.000 2.315 89 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 89 I C 2.496 178.409 176.117 -0.341 0.000 1.117 89 I CA 1.584 62.730 61.300 -0.257 0.000 1.404 89 I CB -0.335 37.603 38.000 -0.103 0.000 1.071 89 I HN 0.119 nan 8.210 nan 0.000 0.419 90 K N -0.331 119.814 120.400 -0.425 0.000 2.116 90 K HA -0.113 4.207 4.320 -0.001 0.000 0.203 90 K C 2.000 178.196 176.600 -0.674 0.000 1.052 90 K CA 1.159 57.088 56.287 -0.598 0.000 0.952 90 K CB 0.179 32.129 32.500 -0.918 0.000 0.729 90 K HN 0.375 nan 8.250 nan 0.000 0.446 91 H N -2.084 116.837 119.070 -0.249 0.000 2.521 91 H HA 0.151 4.706 4.556 -0.001 0.000 0.267 91 H C 1.915 177.045 175.328 -0.330 0.000 0.963 91 H CA 0.824 56.760 56.048 -0.187 0.000 1.175 91 H CB 0.058 29.851 29.762 0.052 0.000 1.450 91 H HN 0.315 nan 8.280 nan 0.000 0.472 92 G N 1.282 109.798 108.800 -0.474 0.000 2.462 92 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 92 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 92 G C 1.808 176.276 174.900 -0.720 0.000 1.121 92 G CA 1.429 45.894 45.100 -1.058 0.000 0.758 92 G HN 0.479 nan 8.290 nan 0.000 0.559 93 S N -0.725 114.610 115.700 -0.607 0.000 2.507 93 S HA -0.087 4.382 4.470 -0.001 0.000 0.235 93 S C 1.799 176.240 174.600 -0.264 0.000 0.988 93 S CA 1.036 58.980 58.200 -0.426 0.000 0.944 93 S CB -0.562 62.424 63.200 -0.357 0.000 0.762 93 S HN 0.297 nan 8.310 nan 0.000 0.526 94 c N 1.372 119.816 118.600 -0.260 0.000 2.754 94 c HA 0.423 4.992 4.570 -0.001 0.000 0.276 94 c C 1.437 175.419 174.090 -0.181 0.000 1.264 94 c CA -0.618 55.590 56.329 -0.202 0.000 1.700 94 c CB -1.665 40.708 42.510 -0.229 0.000 1.885 94 c HN 0.857 nan 8.230 nan 0.000 0.607 95 C N -1.252 117.982 119.300 -0.110 0.000 3.246 95 C HA 0.356 4.815 4.460 -0.001 0.000 0.204 95 C C 0.925 176.055 174.990 0.232 0.000 1.879 95 C CA -0.396 58.710 59.018 0.147 0.000 1.318 95 C CB -1.836 26.002 27.740 0.163 0.000 2.288 95 C HN 0.516 nan 8.230 nan 0.000 0.530 96 Q N 0.762 120.626 119.800 0.107 0.000 2.432 96 Q HA 0.053 4.392 4.340 -0.001 0.000 0.205 96 Q C 1.793 177.846 176.000 0.088 0.000 0.945 96 Q CA 0.782 56.640 55.803 0.091 0.000 0.924 96 Q CB 0.311 29.061 28.738 0.019 0.000 1.016 96 Q HN 0.737 nan 8.270 nan 0.000 0.503 97 K N 0.398 120.851 120.400 0.089 0.000 2.116 97 K HA -0.008 4.311 4.320 -0.001 0.000 0.203 97 K C 1.795 178.377 176.600 -0.030 0.000 1.052 97 K CA 0.761 57.069 56.287 0.034 0.000 0.952 97 K CB 0.196 32.718 32.500 0.036 0.000 0.729 97 K HN 0.069 nan 8.250 nan 0.000 0.446 98 R N -0.736 119.714 120.500 -0.082 0.000 2.265 98 R HA 0.123 4.463 4.340 -0.001 0.000 0.194 98 R C -0.073 175.845 176.300 -0.637 0.000 0.931 98 R CA 0.342 56.199 56.100 -0.405 0.000 1.032 98 R CB 0.476 30.403 30.300 -0.621 0.000 0.980 98 R HN 0.083 nan 8.270 nan 0.000 0.497 99 Y N 0.269 120.652 120.300 0.138 0.000 2.545 99 Y HA 0.246 4.796 4.550 0.000 0.000 0.348 99 Y C -0.135 175.866 175.900 0.168 0.000 1.002 99 Y CA -1.631 56.569 58.100 0.166 0.000 1.039 99 Y CB 1.278 39.885 38.460 0.244 0.000 1.271 99 Y HN -0.026 nan 8.280 nan 0.000 0.467 100 N N -0.783 118.122 118.700 0.341 0.000 2.741 100 N HA 0.239 4.979 4.740 -0.001 0.000 0.310 100 N C 0.566 176.290 175.510 0.358 0.000 1.295 100 N CA -0.921 52.299 53.050 0.283 0.000 0.893 100 N CB 0.627 39.215 38.487 0.169 0.000 1.247 100 N HN 0.743 nan 8.380 nan 0.000 0.596 101 Q N -0.209 119.737 119.800 0.244 0.000 2.061 101 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 101 Q C 0.957 177.160 176.000 0.338 0.000 0.984 101 Q CA 1.947 57.786 55.803 0.060 0.000 0.846 101 Q CB -0.311 28.166 28.738 -0.434 0.000 0.902 101 Q HN 0.702 nan 8.270 nan 0.000 0.421 102 N N -0.852 117.994 118.700 0.244 0.000 2.142 102 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 102 N C 1.792 177.456 175.510 0.258 0.000 1.023 102 N CA 1.704 54.920 53.050 0.276 0.000 0.852 102 N CB -0.058 38.526 38.487 0.161 0.000 0.998 102 N HN 0.415 nan 8.380 nan 0.000 0.424 103 T N -2.037 112.677 114.554 0.266 0.000 3.023 103 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 103 T C 1.722 176.592 174.700 0.283 0.000 1.093 103 T CA 0.374 62.635 62.100 0.268 0.000 1.129 103 T CB -0.488 68.562 68.868 0.304 0.000 0.899 103 T HN 0.320 nan 8.240 nan 0.000 0.491 104 Y N 1.020 121.435 120.300 0.191 0.000 2.133 104 Y HA 0.033 4.583 4.550 -0.001 0.000 0.287 104 Y C 1.791 177.635 175.900 -0.094 0.000 1.134 104 Y CA 1.141 59.228 58.100 -0.021 0.000 1.133 104 Y CB -0.411 38.106 38.460 0.094 0.000 0.987 104 Y HN 0.168 nan 8.280 nan 0.000 0.502 105 F N 0.253 120.237 119.950 0.058 0.000 2.234 105 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 105 F C 2.578 178.278 175.800 -0.166 0.000 1.087 105 F CA 1.394 59.333 58.000 -0.103 0.000 1.340 105 F CB -0.935 37.961 39.000 -0.174 0.000 1.031 105 F HN 0.160 nan 8.300 nan 0.000 0.500 106 G N -0.066 108.758 108.800 0.040 0.000 2.422 106 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 106 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 106 G C 1.627 176.471 174.900 -0.093 0.000 1.146 106 G CA 0.847 45.927 45.100 -0.033 0.000 0.769 106 G HN 0.296 nan 8.290 nan 0.000 0.547 107 L N 1.409 122.552 121.223 -0.132 0.000 2.046 107 L HA 0.177 4.516 4.340 -0.001 0.000 0.208 107 L C 3.055 179.747 176.870 -0.297 0.000 1.077 107 L CA 2.127 56.836 54.840 -0.218 0.000 0.747 107 L CB -0.806 41.063 42.059 -0.317 0.000 0.896 107 L HN 0.226 nan 8.230 nan 0.000 0.432 108 A N -0.379 122.229 122.820 -0.353 0.000 1.908 108 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 108 A C 2.285 179.732 177.584 -0.228 0.000 1.181 108 A CA 2.223 54.054 52.037 -0.342 0.000 0.627 108 A CB -0.993 17.817 19.000 -0.317 0.000 0.818 108 A HN 0.523 nan 8.150 nan 0.000 0.445 109 L N -1.350 119.780 121.223 -0.155 0.000 2.056 109 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 109 L C 2.807 179.552 176.870 -0.209 0.000 1.078 109 L CA 1.730 56.468 54.840 -0.170 0.000 0.749 109 L CB -0.456 41.514 42.059 -0.148 0.000 0.901 109 L HN 0.478 nan 8.230 nan 0.000 0.433 110 R N 0.608 120.993 120.500 -0.191 0.000 2.073 110 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 110 R C 2.325 178.497 176.300 -0.214 0.000 1.134 110 R CA 1.390 57.378 56.100 -0.187 0.000 0.952 110 R CB -0.199 30.004 30.300 -0.162 0.000 0.850 110 R HN 0.291 nan 8.270 nan 0.000 0.433 111 L N 0.900 121.976 121.223 -0.246 0.000 2.083 111 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 111 L C 2.811 179.653 176.870 -0.048 0.000 1.083 111 L CA 1.199 55.901 54.840 -0.230 0.000 0.752 111 L CB -0.573 41.260 42.059 -0.377 0.000 0.899 111 L HN 0.226 nan 8.230 nan 0.000 0.433 112 K N 0.656 121.014 120.400 -0.070 0.000 2.057 112 K HA -0.254 4.066 4.320 -0.001 0.000 0.207 112 K C 1.557 178.149 176.600 -0.013 0.000 1.049 112 K CA 2.016 58.310 56.287 0.012 0.000 0.931 112 K CB -0.173 32.285 32.500 -0.069 0.000 0.714 112 K HN 0.210 nan 8.250 nan 0.000 0.440 113 D N 0.560 120.878 120.400 -0.138 0.000 2.310 113 D HA -0.076 4.564 4.640 -0.001 0.000 0.212 113 D C 1.438 177.630 176.300 -0.179 0.000 0.965 113 D CA 0.969 54.878 54.000 -0.152 0.000 0.879 113 D CB 0.220 40.907 40.800 -0.189 0.000 0.921 113 D HN 0.174 nan 8.370 nan 0.000 0.510 114 K N -1.178 119.037 120.400 -0.308 0.000 2.365 114 K HA 0.030 4.350 4.320 -0.001 0.000 0.199 114 K C -0.213 175.953 176.600 -0.723 0.000 1.045 114 K CA 0.420 56.363 56.287 -0.574 0.000 0.962 114 K CB 0.211 32.190 32.500 -0.867 0.000 0.759 114 K HN 0.166 nan 8.250 nan 0.000 0.469 115 F N -0.624 119.304 119.950 -0.038 0.000 2.593 115 F HA 0.243 4.769 4.527 -0.001 0.000 0.320 115 F C -0.047 175.733 175.800 -0.033 0.000 1.060 115 F CA -1.308 56.660 58.000 -0.053 0.000 0.940 115 F CB 1.449 40.391 39.000 -0.097 0.000 1.268 115 F HN -0.257 nan 8.300 nan 0.000 0.475 116 D N 2.141 122.646 120.400 0.176 0.000 2.656 116 D HA 0.269 4.908 4.640 -0.001 0.000 0.303 116 D C 0.673 177.022 176.300 0.082 0.000 1.199 116 D CA 0.033 54.110 54.000 0.129 0.000 0.797 116 D CB 0.392 41.252 40.800 0.100 0.000 1.170 116 D HN 0.480 nan 8.370 nan 0.000 0.509 117 L N 0.725 121.935 121.223 -0.021 0.000 2.127 117 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 117 L C 2.187 179.045 176.870 -0.020 0.000 1.089 117 L CA 0.681 55.391 54.840 -0.217 0.000 0.757 117 L CB -0.295 41.306 42.059 -0.762 0.000 0.899 117 L HN 0.320 nan 8.230 nan 0.000 0.434 118 L N 0.416 121.790 121.223 0.250 0.000 2.046 118 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 118 L C 2.747 179.715 176.870 0.163 0.000 1.077 118 L CA 1.726 56.761 54.840 0.324 0.000 0.747 118 L CB -0.523 41.761 42.059 0.374 0.000 0.896 118 L HN 0.114 nan 8.230 nan 0.000 0.432 119 R N -1.000 119.576 120.500 0.126 0.000 2.073 119 R HA -0.086 4.254 4.340 -0.001 0.000 0.229 119 R C 2.113 178.454 176.300 0.069 0.000 1.120 119 R CA 2.128 58.280 56.100 0.086 0.000 0.967 119 R CB -1.073 29.273 30.300 0.077 0.000 0.862 119 R HN 0.387 nan 8.270 nan 0.000 0.436 120 T N 1.219 115.806 114.554 0.054 0.000 2.746 120 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 120 T C 1.717 176.473 174.700 0.094 0.000 1.039 120 T CA 1.608 63.747 62.100 0.066 0.000 1.142 120 T CB -0.203 68.658 68.868 -0.013 0.000 0.866 120 T HN 0.140 nan 8.240 nan 0.000 0.444 121 L N 0.753 121.969 121.223 -0.012 0.000 2.046 121 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 121 L C 2.930 179.814 176.870 0.022 0.000 1.077 121 L CA 1.412 56.216 54.840 -0.060 0.000 0.747 121 L CB -0.556 41.438 42.059 -0.108 0.000 0.896 121 L HN 0.326 nan 8.230 nan 0.000 0.432 122 Q N 0.046 119.878 119.800 0.054 0.000 2.096 122 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 122 Q C 2.053 178.072 176.000 0.032 0.000 0.982 122 Q CA 2.392 58.222 55.803 0.045 0.000 0.850 122 Q CB -0.077 28.691 28.738 0.050 0.000 0.901 122 Q HN 0.598 nan 8.270 nan 0.000 0.422 123 T N -2.658 111.917 114.554 0.035 0.000 3.051 123 T HA -0.105 4.244 4.350 -0.001 0.000 0.269 123 T C 1.087 175.709 174.700 -0.130 0.000 1.127 123 T CA 0.951 63.028 62.100 -0.038 0.000 1.107 123 T CB -0.212 68.622 68.868 -0.057 0.000 0.898 123 T HN 0.401 nan 8.240 nan 0.000 0.517 124 H N 1.180 120.215 119.070 -0.059 0.000 2.520 124 H HA 0.359 4.915 4.556 -0.001 0.000 0.284 124 H C 0.405 175.693 175.328 -0.066 0.000 1.037 124 H CA -0.268 55.738 56.048 -0.070 0.000 1.168 124 H CB 0.224 29.922 29.762 -0.108 0.000 1.497 124 H HN 0.359 nan 8.280 nan 0.000 0.547 125 R N 0.284 120.804 120.500 0.032 0.000 3.651 125 R HA -0.132 4.208 4.340 -0.001 0.000 0.292 125 R C -0.707 175.589 176.300 -0.007 0.000 1.161 125 R CA 0.444 56.567 56.100 0.038 0.000 0.787 125 R CB -2.090 28.248 30.300 0.063 0.000 1.249 125 R HN 0.248 nan 8.270 nan 0.000 0.476 126 I N 2.167 122.648 120.570 -0.149 0.000 2.390 126 I HA 0.418 4.588 4.170 -0.001 0.000 0.283 126 I C 0.557 176.582 176.117 -0.154 0.000 1.016 126 I CA -0.791 60.179 61.300 -0.550 0.000 1.151 126 I CB 0.961 38.545 38.000 -0.695 0.000 1.293 126 I HN 0.112 nan 8.210 nan 0.000 0.458 127 I N 3.984 124.574 120.570 0.033 0.000 2.934 127 I HA 0.719 4.889 4.170 -0.001 0.000 0.306 127 I C -2.839 173.273 176.117 -0.008 0.000 1.110 127 I CA -2.886 58.457 61.300 0.071 0.000 1.019 127 I CB 1.982 40.011 38.000 0.049 0.000 1.227 127 I HN 0.130 nan 8.210 nan 0.000 0.434 128 P HA 0.222 nan 4.420 nan 0.000 0.269 128 P C 0.633 177.862 177.300 -0.118 0.000 1.209 128 P CA 0.937 63.676 63.100 -0.602 0.000 0.776 128 P CB 0.718 32.069 31.700 -0.582 0.000 0.876 129 G N 0.144 108.930 108.800 -0.022 0.000 2.201 129 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.212 129 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.212 129 G C 0.231 175.151 174.900 0.033 0.000 0.994 129 G CA 0.055 45.163 45.100 0.014 0.000 0.644 129 G HN 0.605 nan 8.290 nan 0.000 0.508 130 S N -1.062 114.690 115.700 0.086 0.000 2.720 130 S HA 0.850 5.320 4.470 -0.001 0.000 0.287 130 S C -0.415 174.093 174.600 -0.153 0.000 1.168 130 S CA -0.068 58.088 58.200 -0.073 0.000 0.832 130 S CB 2.035 65.125 63.200 -0.185 0.000 1.166 130 S HN 0.609 nan 8.310 nan 0.000 0.493 131 S N 0.310 115.748 115.700 -0.438 0.000 2.532 131 S HA 0.824 5.293 4.470 -0.001 0.000 0.301 131 S C -1.689 172.483 174.600 -0.714 0.000 1.083 131 S CA -0.495 57.508 58.200 -0.328 0.000 1.025 131 S CB 0.632 63.758 63.200 -0.123 0.000 1.056 131 S HN 0.552 nan 8.310 nan 0.000 0.494 132 Y N -0.145 120.185 120.300 0.049 0.000 2.615 132 Y HA 0.457 5.007 4.550 -0.001 0.000 0.341 132 Y C 0.723 176.641 175.900 0.031 0.000 1.089 132 Y CA -1.222 56.896 58.100 0.030 0.000 1.049 132 Y CB 0.776 39.240 38.460 0.007 0.000 1.296 132 Y HN 0.669 nan 8.280 nan 0.000 0.470 133 T N -1.825 112.841 114.554 0.187 0.000 2.898 133 T HA 0.065 4.415 4.350 -0.001 0.000 0.301 133 T C 0.752 175.543 174.700 0.152 0.000 1.049 133 T CA -0.327 61.861 62.100 0.147 0.000 1.095 133 T CB 0.430 69.367 68.868 0.114 0.000 0.976 133 T HN 0.649 nan 8.240 nan 0.000 0.539 134 F N 1.636 121.607 119.950 0.034 0.000 2.126 134 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 134 F C 2.591 178.409 175.800 0.031 0.000 1.096 134 F CA 1.887 59.900 58.000 0.022 0.000 1.255 134 F CB -0.408 38.589 39.000 -0.006 0.000 0.997 134 F HN 0.668 nan 8.300 nan 0.000 0.479 135 Q N 0.783 120.661 119.800 0.129 0.000 2.084 135 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 135 Q C 1.761 177.747 176.000 -0.024 0.000 0.978 135 Q CA 2.252 58.075 55.803 0.033 0.000 0.844 135 Q CB -0.598 28.186 28.738 0.076 0.000 0.898 135 Q HN 0.428 nan 8.270 nan 0.000 0.426 136 D N -0.525 119.866 120.400 -0.014 0.000 2.117 136 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 136 D C 1.826 178.031 176.300 -0.158 0.000 0.987 136 D CA 1.137 55.115 54.000 -0.037 0.000 0.829 136 D CB -0.132 40.688 40.800 0.033 0.000 0.961 136 D HN 0.349 nan 8.370 nan 0.000 0.460 137 I N 0.023 120.463 120.570 -0.218 0.000 2.179 137 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 137 I C 2.245 178.123 176.117 -0.398 0.000 1.088 137 I CA 0.673 61.762 61.300 -0.352 0.000 1.357 137 I CB -0.258 37.523 38.000 -0.366 0.000 1.051 137 I HN -0.083 nan 8.210 nan 0.000 0.409 138 F N 2.212 121.796 119.950 -0.610 0.000 2.065 138 F HA -0.323 4.203 4.527 -0.001 0.000 0.298 138 F C 2.194 177.766 175.800 -0.379 0.000 1.112 138 F CA 2.042 59.703 58.000 -0.565 0.000 1.212 138 F CB -0.283 38.315 39.000 -0.670 0.000 0.975 138 F HN 0.089 nan 8.300 nan 0.000 0.476 139 D N 0.547 120.913 120.400 -0.057 0.000 2.123 139 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 139 D C 2.379 178.466 176.300 -0.356 0.000 0.992 139 D CA 1.554 55.485 54.000 -0.115 0.000 0.833 139 D CB -0.802 39.990 40.800 -0.014 0.000 0.954 139 D HN 0.412 nan 8.370 nan 0.000 0.455 140 A N 1.051 123.553 122.820 -0.531 0.000 1.883 140 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 140 A C 2.181 179.361 177.584 -0.674 0.000 1.186 140 A CA 1.023 52.460 52.037 -0.999 0.000 0.624 140 A CB -0.523 17.919 19.000 -0.930 0.000 0.822 140 A HN 0.135 nan 8.150 nan 0.000 0.444 141 I N -0.154 120.075 120.570 -0.568 0.000 2.315 141 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 141 I C 2.272 178.099 176.117 -0.484 0.000 1.117 141 I CA 1.704 62.690 61.300 -0.523 0.000 1.404 141 I CB -1.172 36.483 38.000 -0.574 0.000 1.071 141 I HN 0.413 nan 8.210 nan 0.000 0.419 142 K N 0.946 121.016 120.400 -0.550 0.000 2.360 142 K HA -0.162 4.157 4.320 -0.001 0.000 0.201 142 K C 1.973 178.414 176.600 -0.266 0.000 1.046 142 K CA 1.638 57.647 56.287 -0.463 0.000 0.945 142 K CB 0.024 32.211 32.500 -0.522 0.000 0.750 142 K HN 0.496 nan 8.250 nan 0.000 0.464 143 T N -2.143 112.278 114.554 -0.221 0.000 2.929 143 T HA -0.093 4.257 4.350 -0.001 0.000 0.271 143 T C 1.670 176.333 174.700 -0.062 0.000 1.085 143 T CA 1.245 63.288 62.100 -0.094 0.000 1.125 143 T CB -0.161 68.710 68.868 0.006 0.000 0.874 143 T HN 0.124 nan 8.240 nan 0.000 0.494 144 V N -0.889 118.974 119.914 -0.085 0.000 3.455 144 V HA 0.277 4.397 4.120 -0.001 0.000 0.250 144 V C 2.490 178.619 176.094 0.058 0.000 1.230 144 V CA 0.598 62.915 62.300 0.029 0.000 1.105 144 V CB -0.212 31.689 31.823 0.129 0.000 0.850 144 V HN 0.536 nan 8.190 nan 0.000 0.461 145 S N -0.506 115.112 115.700 -0.137 0.000 2.489 145 S HA -0.048 4.422 4.470 -0.001 0.000 0.228 145 S C 1.528 176.020 174.600 -0.179 0.000 0.995 145 S CA 0.995 59.068 58.200 -0.211 0.000 0.934 145 S CB -0.048 62.911 63.200 -0.402 0.000 0.771 145 S HN 0.716 nan 8.310 nan 0.000 0.522 146 Q N -0.784 118.925 119.800 -0.150 0.000 2.234 146 Q HA -0.215 4.124 4.340 -0.001 0.000 0.178 146 Q C -0.383 175.527 176.000 -0.149 0.000 2.907 146 Q CA 2.120 57.851 55.803 -0.119 0.000 0.208 146 Q CB -1.364 27.327 28.738 -0.077 0.000 0.209 146 Q HN 0.575 nan 8.270 nan 0.000 0.389 147 E N 1.537 121.628 120.200 -0.182 0.000 2.280 147 E HA 0.261 4.611 4.350 -0.001 0.000 0.261 147 E C -0.211 176.244 176.600 -0.242 0.000 1.088 147 E CA -0.528 55.756 56.400 -0.193 0.000 0.915 147 E CB 0.261 29.835 29.700 -0.208 0.000 1.141 147 E HN 0.182 nan 8.360 nan 0.000 0.433 148 N N 2.957 121.544 118.700 -0.188 0.000 2.411 148 N HA 0.071 4.810 4.740 -0.001 0.000 0.261 148 N C -2.149 173.215 175.510 -0.244 0.000 1.248 148 N CA -0.499 52.450 53.050 -0.168 0.000 0.885 148 N CB -0.006 38.534 38.487 0.088 0.000 1.062 148 N HN 0.190 nan 8.380 nan 0.000 0.471 149 P HA 0.229 nan 4.420 nan 0.000 0.284 149 P C -0.940 176.279 177.300 -0.134 0.000 1.287 149 P CA -0.479 62.414 63.100 -0.344 0.000 0.824 149 P CB 1.138 32.528 31.700 -0.515 0.000 1.180 150 D N 0.506 120.855 120.400 -0.086 0.000 2.453 150 D HA 0.288 4.927 4.640 -0.001 0.000 0.238 150 D C -0.505 175.826 176.300 0.052 0.000 1.088 150 D CA -0.448 53.587 54.000 0.059 0.000 0.854 150 D CB -0.004 40.843 40.800 0.078 0.000 1.076 150 D HN 0.032 nan 8.370 nan 0.000 0.533 151 I N 3.866 124.527 120.570 0.151 0.000 2.322 151 I HA 0.184 4.353 4.170 -0.001 0.000 0.292 151 I C 0.524 176.787 176.117 0.244 0.000 1.060 151 I CA -0.324 61.051 61.300 0.124 0.000 1.309 151 I CB 0.340 38.354 38.000 0.024 0.000 1.415 151 I HN 0.215 nan 8.210 nan 0.000 0.492 152 K N 5.436 125.948 120.400 0.187 0.000 2.185 152 K HA 0.578 4.898 4.320 -0.001 0.000 0.269 152 K C -0.898 175.853 176.600 0.252 0.000 0.987 152 K CA -0.432 55.991 56.287 0.227 0.000 0.865 152 K CB 1.819 34.468 32.500 0.249 0.000 1.090 152 K HN 0.509 nan 8.250 nan 0.000 0.450 153 c N 1.660 120.384 118.600 0.205 0.000 2.470 153 c HA 0.849 5.419 4.570 -0.001 0.000 0.341 153 c C -0.072 174.064 174.090 0.077 0.000 1.190 153 c CA -0.528 55.908 56.329 0.178 0.000 1.904 153 c CB 1.282 43.879 42.510 0.145 0.000 2.354 153 c HN 0.909 nan 8.230 nan 0.000 0.509 154 A N 0.985 123.828 122.820 0.038 0.000 2.454 154 A HA 0.768 5.087 4.320 -0.001 0.000 0.302 154 A C -1.024 176.552 177.584 -0.013 0.000 1.079 154 A CA -0.393 51.573 52.037 -0.119 0.000 0.731 154 A CB 0.905 19.644 19.000 -0.435 0.000 1.299 154 A HN 0.860 nan 8.150 nan 0.000 0.413 155 E N 2.048 122.230 120.200 -0.029 0.000 2.489 155 E HA 0.292 4.642 4.350 -0.001 0.000 0.232 155 E C 0.195 176.807 176.600 0.021 0.000 0.990 155 E CA -0.393 56.017 56.400 0.016 0.000 0.768 155 E CB 1.425 31.132 29.700 0.012 0.000 1.270 155 E HN 0.405 nan 8.360 nan 0.000 0.423 156 V N 1.470 121.426 119.914 0.070 0.000 2.515 156 V HA -0.122 3.998 4.120 -0.001 0.000 0.250 156 V C 0.904 177.042 176.094 0.073 0.000 1.058 156 V CA 1.513 63.865 62.300 0.086 0.000 1.064 156 V CB -0.068 31.892 31.823 0.229 0.000 0.675 156 V HN 0.471 nan 8.190 nan 0.000 0.461 157 T N 0.714 115.321 114.554 0.089 0.000 2.792 157 T HA 0.274 4.624 4.350 -0.001 0.000 0.280 157 T C -0.214 174.511 174.700 0.042 0.000 0.990 157 T CA -0.507 61.632 62.100 0.065 0.000 0.960 157 T CB 1.627 70.545 68.868 0.082 0.000 0.939 157 T HN 0.253 nan 8.240 nan 0.000 0.439 158 K N 1.911 122.326 120.400 0.026 0.000 2.453 158 K HA 0.253 4.573 4.320 -0.001 0.000 0.280 158 K C 1.259 177.871 176.600 0.020 0.000 1.045 158 K CA 1.234 57.531 56.287 0.017 0.000 1.059 158 K CB -0.336 32.170 32.500 0.010 0.000 0.901 158 K HN 0.951 nan 8.250 nan 0.000 0.475 159 G N 2.898 111.709 108.800 0.019 0.000 2.176 159 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.232 159 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.232 159 G C 0.020 174.936 174.900 0.026 0.000 0.986 159 G CA 0.262 45.374 45.100 0.019 0.000 0.643 159 G HN 0.611 nan 8.290 nan 0.000 0.522 160 T N 3.629 118.204 114.554 0.036 0.000 3.331 160 T HA 0.505 4.854 4.350 -0.001 0.000 0.381 160 T C -2.396 172.340 174.700 0.060 0.000 1.656 160 T CA -0.734 61.394 62.100 0.046 0.000 1.453 160 T CB 2.327 71.226 68.868 0.051 0.000 1.066 160 T HN 0.301 nan 8.240 nan 0.000 0.655 161 P HA 0.217 nan 4.420 nan 0.000 0.271 161 P C -0.484 176.880 177.300 0.107 0.000 1.216 161 P CA -0.152 62.994 63.100 0.077 0.000 0.776 161 P CB 0.970 32.713 31.700 0.072 0.000 0.881 162 E N 1.661 121.943 120.200 0.137 0.000 2.367 162 E HA 0.430 4.779 4.350 -0.001 0.000 0.273 162 E C -1.081 175.655 176.600 0.227 0.000 0.903 162 E CA -1.370 55.139 56.400 0.182 0.000 0.764 162 E CB 1.043 30.860 29.700 0.195 0.000 1.252 162 E HN 0.114 nan 8.360 nan 0.000 0.446 163 L N 3.174 124.529 121.223 0.220 0.000 2.500 163 L HA 0.063 4.402 4.340 -0.001 0.000 0.272 163 L C -0.422 176.667 176.870 0.365 0.000 1.149 163 L CA 0.495 55.450 54.840 0.192 0.000 0.897 163 L CB -0.149 41.883 42.059 -0.046 0.000 1.178 163 L HN 0.727 nan 8.230 nan 0.000 0.473 164 Y N 3.990 124.415 120.300 0.208 0.000 2.506 164 Y HA 0.378 4.927 4.550 -0.001 0.000 0.287 164 Y C 0.330 176.389 175.900 0.266 0.000 1.147 164 Y CA 0.278 58.527 58.100 0.249 0.000 1.241 164 Y CB 0.642 39.213 38.460 0.186 0.000 1.279 164 Y HN 0.666 nan 8.280 nan 0.000 0.527 165 E N 0.027 120.383 120.200 0.260 0.000 2.413 165 E HA 0.487 4.836 4.350 -0.001 0.000 0.277 165 E C -1.687 174.971 176.600 0.096 0.000 0.958 165 E CA -0.726 55.753 56.400 0.133 0.000 0.779 165 E CB 2.899 32.642 29.700 0.071 0.000 1.278 165 E HN -0.013 nan 8.360 nan 0.000 0.456 166 I N 1.181 121.751 120.570 -0.001 0.000 2.466 166 I HA 0.457 4.626 4.170 -0.001 0.000 0.289 166 I C -0.055 175.947 176.117 -0.191 0.000 1.026 166 I CA -0.677 60.541 61.300 -0.138 0.000 1.078 166 I CB 2.037 39.846 38.000 -0.317 0.000 1.249 166 I HN 0.526 nan 8.210 nan 0.000 0.429 167 G N 6.975 115.675 108.800 -0.167 0.000 2.379 167 G HA2 0.783 4.743 3.960 -0.001 0.000 0.327 167 G HA3 0.783 4.743 3.960 -0.001 0.000 0.327 167 G C -0.853 173.910 174.900 -0.227 0.000 1.145 167 G CA -0.403 44.592 45.100 -0.176 0.000 0.905 167 G HN 0.479 nan 8.290 nan 0.000 0.466 168 I N 1.155 121.585 120.570 -0.234 0.000 2.466 168 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 168 I C -0.344 175.667 176.117 -0.177 0.000 1.026 168 I CA -0.633 60.480 61.300 -0.311 0.000 1.078 168 I CB 2.108 39.799 38.000 -0.514 0.000 1.249 168 I HN 0.301 nan 8.210 nan 0.000 0.429 169 c N 5.565 124.023 118.600 -0.236 0.000 2.366 169 c HA 0.710 5.280 4.570 -0.001 0.000 0.345 169 c C -0.288 173.670 174.090 -0.219 0.000 1.209 169 c CA -0.432 55.897 56.329 0.001 0.000 2.050 169 c CB 0.597 43.158 42.510 0.085 0.000 2.359 169 c HN 0.499 nan 8.230 nan 0.000 0.527 170 F N -0.120 119.981 119.950 0.251 0.000 2.629 170 F HA 0.530 5.057 4.527 -0.001 0.000 0.316 170 F C 0.816 176.730 175.800 0.190 0.000 1.081 170 F CA -0.663 57.467 58.000 0.217 0.000 0.954 170 F CB 0.997 40.089 39.000 0.154 0.000 1.337 170 F HN 0.588 nan 8.300 nan 0.000 0.474 171 T N -1.548 113.202 114.554 0.328 0.000 2.856 171 T HA 0.160 4.509 4.350 -0.001 0.000 0.306 171 T C -2.138 172.641 174.700 0.131 0.000 1.062 171 T CA -1.248 60.912 62.100 0.101 0.000 1.083 171 T CB 0.821 69.744 68.868 0.091 0.000 0.984 171 T HN 0.277 nan 8.240 nan 0.000 0.542 172 P HA -0.159 nan 4.420 nan 0.000 0.217 172 P C 1.217 178.625 177.300 0.179 0.000 1.151 172 P CA 1.206 64.262 63.100 -0.074 0.000 0.849 172 P CB -0.142 31.174 31.700 -0.641 0.000 0.787 173 N N -0.960 117.800 118.700 0.100 0.000 2.461 173 N HA 0.110 4.850 4.740 -0.001 0.000 0.188 173 N C 0.741 176.361 175.510 0.183 0.000 1.134 173 N CA 0.621 53.749 53.050 0.130 0.000 0.878 173 N CB -0.897 37.613 38.487 0.039 0.000 0.972 173 N HN 0.050 nan 8.380 nan 0.000 0.456 174 A N 0.561 123.499 122.820 0.196 0.000 2.847 174 A HA -0.235 4.084 4.320 -0.001 0.000 0.263 174 A C 1.162 178.824 177.584 0.130 0.000 1.391 174 A CA 1.401 53.518 52.037 0.132 0.000 0.866 174 A CB -2.212 16.783 19.000 -0.009 0.000 1.057 174 A HN 0.703 nan 8.150 nan 0.000 0.673 175 D N -1.088 119.401 120.400 0.147 0.000 2.366 175 D HA 0.255 4.895 4.640 -0.001 0.000 0.205 175 D C 0.564 176.954 176.300 0.151 0.000 1.022 175 D CA 1.021 55.090 54.000 0.116 0.000 0.868 175 D CB -0.038 40.807 40.800 0.076 0.000 0.953 175 D HN 0.471 nan 8.370 nan 0.000 0.514 176 S N -0.258 115.567 115.700 0.209 0.000 2.618 176 S HA 0.506 4.976 4.470 -0.001 0.000 0.277 176 S C -0.259 174.486 174.600 0.241 0.000 1.138 176 S CA -0.918 57.398 58.200 0.192 0.000 0.844 176 S CB 2.024 65.310 63.200 0.144 0.000 1.127 176 S HN -0.034 nan 8.310 nan 0.000 0.474 177 M N 1.680 121.355 119.600 0.124 0.000 2.227 177 M HA 0.559 5.038 4.480 -0.001 0.000 0.316 177 M C -0.859 175.518 176.300 0.127 0.000 1.144 177 M CA -0.164 55.132 55.300 -0.006 0.000 1.121 177 M CB -0.003 32.538 32.600 -0.100 0.000 1.440 177 M HN 0.708 nan 8.290 nan 0.000 0.473 178 F N 0.048 119.909 119.950 -0.148 0.000 2.619 178 F HA 0.422 4.948 4.527 -0.000 0.000 0.308 178 F C -0.163 175.535 175.800 -0.170 0.000 1.097 178 F CA -0.955 56.987 58.000 -0.096 0.000 0.953 178 F CB 1.426 40.426 39.000 -0.000 0.000 1.287 178 F HN 0.526 nan 8.300 nan 0.000 0.446 179 R N 3.995 124.083 120.500 -0.687 0.000 2.370 179 R HA 0.359 4.699 4.340 -0.001 0.000 0.309 179 R C -1.046 175.040 176.300 -0.357 0.000 1.059 179 R CA -0.127 55.696 56.100 -0.461 0.000 0.981 179 R CB -0.048 29.967 30.300 -0.475 0.000 0.972 179 R HN 0.744 nan 8.270 nan 0.000 0.437 180 c N 7.032 125.497 118.600 -0.225 0.000 2.601 180 c HA 0.293 4.863 4.570 -0.001 0.000 0.409 180 c C -1.908 172.110 174.090 -0.119 0.000 1.293 180 c CA -1.234 54.977 56.329 -0.197 0.000 2.101 180 c CB 0.574 43.029 42.510 -0.092 0.000 2.639 180 c HN 0.670 nan 8.230 nan 0.000 0.592 181 P HA 0.109 nan 4.420 nan 0.000 0.271 181 P C -0.793 176.545 177.300 0.063 0.000 1.218 181 P CA 0.064 63.171 63.100 0.011 0.000 0.780 181 P CB 0.401 32.155 31.700 0.090 0.000 0.901 182 Q N 1.165 121.004 119.800 0.065 0.000 2.314 182 Q HA 0.102 4.442 4.340 -0.001 0.000 0.257 182 Q C 1.072 177.119 176.000 0.079 0.000 0.975 182 Q CA 0.166 56.022 55.803 0.088 0.000 0.933 182 Q CB 0.905 29.678 28.738 0.058 0.000 1.195 182 Q HN 0.518 nan 8.270 nan 0.000 0.426 183 S N 0.894 116.657 115.700 0.106 0.000 2.453 183 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 183 S C 0.618 175.247 174.600 0.048 0.000 1.005 183 S CA 0.634 58.894 58.200 0.100 0.000 0.949 183 S CB 0.014 63.299 63.200 0.141 0.000 0.774 183 S HN 0.723 nan 8.310 nan 0.000 0.510 184 D N 1.398 121.800 120.400 0.004 0.000 2.686 184 D HA -0.149 4.490 4.640 -0.001 0.000 0.235 184 D C 0.780 177.047 176.300 -0.055 0.000 1.160 184 D CA 1.213 55.161 54.000 -0.086 0.000 0.645 184 D CB -1.460 39.289 40.800 -0.084 0.000 1.039 184 D HN 0.684 nan 8.370 nan 0.000 0.423 185 T N -3.796 110.755 114.554 -0.005 0.000 3.060 185 T HA 0.214 4.564 4.350 -0.001 0.000 0.249 185 T C 0.987 175.692 174.700 0.008 0.000 1.079 185 T CA 0.084 62.196 62.100 0.019 0.000 1.013 185 T CB 0.015 68.924 68.868 0.070 0.000 0.975 185 T HN 0.338 nan 8.240 nan 0.000 0.518 186 c N 3.153 121.738 118.600 -0.026 0.000 2.307 186 c HA 0.474 5.044 4.570 -0.001 0.000 0.340 186 c C 0.455 174.492 174.090 -0.088 0.000 1.275 186 c CA -1.297 55.028 56.329 -0.007 0.000 1.811 186 c CB 0.182 42.754 42.510 0.103 0.000 2.372 186 c HN 0.451 nan 8.230 nan 0.000 0.531 187 D N 2.282 122.664 120.400 -0.031 0.000 2.348 187 D HA 0.033 4.673 4.640 -0.001 0.000 0.259 187 D C 0.900 177.176 176.300 -0.040 0.000 1.296 187 D CA 0.293 54.267 54.000 -0.042 0.000 0.931 187 D CB 0.519 41.312 40.800 -0.012 0.000 1.067 187 D HN 0.549 nan 8.370 nan 0.000 0.503 188 K N 1.223 121.565 120.400 -0.097 0.000 2.525 188 K HA -0.043 4.277 4.320 -0.001 0.000 0.192 188 K C 1.621 178.206 176.600 -0.025 0.000 1.029 188 K CA 0.546 56.791 56.287 -0.071 0.000 1.029 188 K CB 0.161 32.559 32.500 -0.169 0.000 0.814 188 K HN 0.409 nan 8.250 nan 0.000 0.503 189 T N -1.949 112.590 114.554 -0.026 0.000 3.148 189 T HA 0.252 4.602 4.350 -0.001 0.000 0.253 189 T C 0.491 175.192 174.700 0.002 0.000 1.134 189 T CA -0.084 62.008 62.100 -0.013 0.000 1.051 189 T CB 0.136 68.993 68.868 -0.018 0.000 0.959 189 T HN 0.099 nan 8.240 nan 0.000 0.525 190 A N 0.335 123.163 122.820 0.013 0.000 2.594 190 A HA 0.659 4.979 4.320 -0.001 0.000 0.291 190 A C -0.647 176.962 177.584 0.043 0.000 1.105 190 A CA -1.195 50.855 52.037 0.022 0.000 0.694 190 A CB 1.263 20.273 19.000 0.018 0.000 1.291 190 A HN 0.259 nan 8.150 nan 0.000 0.410 191 K N -0.018 120.404 120.400 0.037 0.000 2.230 191 K HA 0.444 4.763 4.320 -0.001 0.000 0.253 191 K C -0.713 175.931 176.600 0.074 0.000 1.008 191 K CA -0.162 56.156 56.287 0.052 0.000 0.910 191 K CB 0.739 33.243 32.500 0.006 0.000 0.994 191 K HN 0.364 nan 8.250 nan 0.000 0.495 192 V N 2.952 122.933 119.914 0.111 0.000 2.417 192 V HA 0.141 4.260 4.120 -0.001 0.000 0.291 192 V C -0.389 175.797 176.094 0.153 0.000 1.024 192 V CA -0.929 61.451 62.300 0.134 0.000 0.861 192 V CB 1.304 33.222 31.823 0.159 0.000 0.985 192 V HN 0.499 nan 8.190 nan 0.000 0.436 193 L N 5.390 126.699 121.223 0.143 0.000 2.367 193 L HA 0.399 4.739 4.340 -0.001 0.000 0.275 193 L C -0.618 176.426 176.870 0.291 0.000 1.129 193 L CA 0.353 55.296 54.840 0.172 0.000 0.839 193 L CB 0.456 42.585 42.059 0.116 0.000 1.133 193 L HN 0.560 nan 8.230 nan 0.000 0.453 194 F N 6.045 126.080 119.950 0.141 0.000 2.291 194 F HA 0.424 4.950 4.527 -0.001 0.000 0.368 194 F C 0.424 176.303 175.800 0.132 0.000 1.085 194 F CA -1.021 57.032 58.000 0.087 0.000 1.165 194 F CB -0.067 38.982 39.000 0.082 0.000 1.429 194 F HN 0.614 nan 8.300 nan 0.000 0.503 195 R N 3.807 124.551 120.500 0.407 0.000 2.538 195 R HA 0.094 4.434 4.340 -0.001 0.000 0.282 195 R C 0.471 176.912 176.300 0.236 0.000 1.009 195 R CA -0.181 56.066 56.100 0.246 0.000 1.063 195 R CB 0.507 30.924 30.300 0.196 0.000 0.945 195 R HN 0.684 nan 8.270 nan 0.000 0.414 196 R N 0.000 120.536 120.500 0.061 0.000 2.786 196 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 196 R CA 0.000 56.114 56.100 0.023 0.000 0.921 196 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535