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 2o5u_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMATAPRPLR EQYLHFQPIS TRWHDNDIYG HVNNVTYYAF FDTAVNTYLI DATA SEQUENCE ERGGLDIQGG EVIGLVVSSS CDYFAPVAFP QRIEMGLRVA RLGNSSVQYE DATA SEQUENCE LALFLEGQRE ACAAGRFVHV FVERRSSRPV AIPQELRDAL AALQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.599 177.584 0.025 0.000 1.274 0 A CA 0.000 52.053 52.037 0.027 0.000 0.836 0 A CB 0.000 19.027 19.000 0.045 0.000 0.831 1 M N -0.899 118.728 119.600 0.046 0.000 2.230 1 M HA 0.624 5.103 4.480 -0.002 0.000 0.317 1 M C 0.818 177.149 176.300 0.051 0.000 2.040 1 M CA 0.075 55.393 55.300 0.030 0.000 1.661 1 M CB -0.027 32.583 32.600 0.016 0.000 2.168 1 M HN 1.197 nan 8.290 nan 0.000 0.896 2 A N 1.056 123.896 122.820 0.035 0.000 2.498 2 A HA 0.288 4.607 4.320 -0.002 0.000 0.239 2 A C 0.806 178.512 177.584 0.203 0.000 1.068 2 A CA 0.525 52.591 52.037 0.048 0.000 0.766 2 A CB -0.345 18.544 19.000 -0.184 0.000 1.003 2 A HN 0.792 nan 8.150 nan 0.000 0.497 3 T N -0.332 114.318 114.554 0.159 0.000 3.054 3 T HA 0.492 4.841 4.350 -0.002 0.000 0.255 3 T C 0.826 175.622 174.700 0.160 0.000 1.035 3 T CA 0.473 62.660 62.100 0.144 0.000 0.941 3 T CB -0.403 68.515 68.868 0.082 0.000 1.026 3 T HN 1.334 nan 8.240 nan 0.000 0.533 4 A N 3.231 126.193 122.820 0.236 0.000 2.547 4 A HA 0.441 4.760 4.320 -0.002 0.000 0.233 4 A C -2.041 175.630 177.584 0.145 0.000 1.067 4 A CA -0.931 51.244 52.037 0.229 0.000 0.763 4 A CB -0.543 18.637 19.000 0.301 0.000 1.007 4 A HN 0.330 nan 8.150 nan 0.000 0.506 5 P HA 0.146 nan 4.420 nan 0.000 0.267 5 P C -0.477 176.686 177.300 -0.229 0.000 1.209 5 P CA 0.213 63.274 63.100 -0.065 0.000 0.763 5 P CB 0.277 31.963 31.700 -0.024 0.000 0.816 6 R N 4.893 125.141 120.500 -0.419 0.000 2.370 6 R HA 0.230 4.569 4.340 -0.002 0.000 0.309 6 R C -1.888 174.241 176.300 -0.285 0.000 1.059 6 R CA -1.279 54.389 56.100 -0.720 0.000 0.981 6 R CB -0.196 29.700 30.300 -0.673 0.000 0.972 6 R HN 0.412 nan 8.270 nan 0.000 0.437 7 P HA 0.102 nan 4.420 nan 0.000 0.274 7 P C -0.735 176.698 177.300 0.222 0.000 1.231 7 P CA -0.194 62.968 63.100 0.104 0.000 0.790 7 P CB 0.677 32.554 31.700 0.294 0.000 0.951 8 L N 1.533 122.926 121.223 0.283 0.000 2.334 8 L HA 0.453 4.792 4.340 -0.002 0.000 0.270 8 L C 1.967 179.111 176.870 0.456 0.000 1.018 8 L CA -0.876 54.155 54.840 0.318 0.000 0.811 8 L CB 1.081 43.224 42.059 0.139 0.000 1.271 8 L HN 0.306 nan 8.230 nan 0.000 0.443 9 R N 0.946 121.585 120.500 0.231 0.000 2.119 9 R HA -0.180 4.159 4.340 -0.002 0.000 0.246 9 R C 1.738 178.192 176.300 0.256 0.000 1.146 9 R CA 1.965 58.033 56.100 -0.054 0.000 0.962 9 R CB -0.109 29.929 30.300 -0.437 0.000 0.863 9 R HN 0.722 nan 8.270 nan 0.000 0.442 10 E N 0.659 120.936 120.200 0.128 0.000 2.409 10 E HA -0.207 4.141 4.350 -0.002 0.000 0.198 10 E C 1.208 177.850 176.600 0.071 0.000 1.024 10 E CA 0.960 57.417 56.400 0.095 0.000 0.861 10 E CB -0.152 29.566 29.700 0.029 0.000 0.788 10 E HN 0.500 nan 8.360 nan 0.000 0.521 11 Q N -0.226 119.602 119.800 0.046 0.000 2.488 11 Q HA 0.023 4.362 4.340 -0.002 0.000 0.211 11 Q C -0.313 175.386 176.000 -0.503 0.000 0.967 11 Q CA 0.588 56.263 55.803 -0.214 0.000 0.926 11 Q CB -0.035 28.523 28.738 -0.300 0.000 0.992 11 Q HN 0.324 nan 8.270 nan 0.000 0.506 12 Y N -1.368 118.973 120.300 0.070 0.000 2.509 12 Y HA 0.201 4.751 4.550 -0.001 0.000 0.341 12 Y C 0.434 176.285 175.900 -0.081 0.000 1.038 12 Y CA -0.787 57.275 58.100 -0.063 0.000 1.089 12 Y CB 1.232 39.580 38.460 -0.186 0.000 1.241 12 Y HN -0.174 nan 8.280 nan 0.000 0.468 13 L N 0.387 121.599 121.223 -0.019 0.000 2.575 13 L HA 0.185 4.524 4.340 -0.002 0.000 0.228 13 L C -0.311 176.598 176.870 0.066 0.000 1.075 13 L CA 0.455 55.313 54.840 0.030 0.000 0.867 13 L CB -0.013 42.048 42.059 0.003 0.000 1.097 13 L HN 0.656 nan 8.230 nan 0.000 0.485 14 H N -1.322 117.605 119.070 -0.238 0.000 2.806 14 H HA 0.583 5.138 4.556 -0.002 0.000 0.367 14 H C -1.540 173.514 175.328 -0.457 0.000 1.136 14 H CA -0.959 54.985 56.048 -0.173 0.000 1.178 14 H CB 1.191 30.837 29.762 -0.193 0.000 1.718 14 H HN -0.197 nan 8.280 nan 0.000 0.540 15 F N 2.426 122.031 119.950 -0.574 0.000 2.532 15 F HA 0.416 4.942 4.527 -0.001 0.000 0.321 15 F C -0.410 175.139 175.800 -0.419 0.000 1.089 15 F CA -0.590 57.197 58.000 -0.355 0.000 0.926 15 F CB 2.392 41.273 39.000 -0.198 0.000 1.168 15 F HN 0.497 nan 8.300 nan 0.000 0.459 16 Q N 4.895 124.688 119.800 -0.012 0.000 2.271 16 Q HA 0.389 4.728 4.340 -0.002 0.000 0.268 16 Q C -2.960 173.067 176.000 0.046 0.000 1.021 16 Q CA -2.254 53.562 55.803 0.022 0.000 0.802 16 Q CB 3.050 31.841 28.738 0.088 0.000 1.282 16 Q HN 0.226 nan 8.270 nan 0.000 0.431 17 P HA 0.252 nan 4.420 nan 0.000 0.275 17 P C -0.719 176.572 177.300 -0.016 0.000 1.228 17 P CA 0.037 63.138 63.100 0.002 0.000 0.786 17 P CB 1.028 32.731 31.700 0.005 0.000 0.927 18 I N 1.492 122.011 120.570 -0.085 0.000 2.512 18 I HA 0.132 4.301 4.170 -0.002 0.000 0.287 18 I C 0.531 176.588 176.117 -0.100 0.000 1.069 18 I CA -0.812 60.428 61.300 -0.101 0.000 1.056 18 I CB 2.077 39.933 38.000 -0.240 0.000 1.229 18 I HN 0.310 nan 8.210 nan 0.000 0.429 19 S N 3.238 118.938 115.700 0.000 0.000 2.564 19 S HA 0.315 4.784 4.470 -0.002 0.000 0.278 19 S C 0.327 174.989 174.600 0.103 0.000 1.333 19 S CA -0.672 57.555 58.200 0.045 0.000 1.048 19 S CB 0.853 64.103 63.200 0.083 0.000 0.900 19 S HN 0.689 nan 8.310 nan 0.000 0.505 20 T N 1.219 115.865 114.554 0.153 0.000 2.904 20 T HA 0.528 4.877 4.350 -0.002 0.000 0.290 20 T C -0.067 174.895 174.700 0.436 0.000 1.018 20 T CA -0.896 61.382 62.100 0.297 0.000 1.075 20 T CB 0.368 69.425 68.868 0.315 0.000 0.986 20 T HN 0.764 nan 8.240 nan 0.000 0.523 21 R N 0.212 120.885 120.500 0.288 0.000 2.854 21 R HA 0.307 4.646 4.340 -0.002 0.000 0.271 21 R C 0.972 177.010 176.300 -0.438 0.000 0.996 21 R CA -1.092 55.038 56.100 0.050 0.000 0.961 21 R CB 1.203 31.541 30.300 0.063 0.000 1.182 21 R HN 0.875 nan 8.270 nan 0.000 0.479 22 W N 2.398 123.141 121.300 -0.929 0.000 2.317 22 W HA -0.266 4.394 4.660 -0.001 0.000 0.318 22 W C 0.974 177.206 176.519 -0.478 0.000 1.227 22 W CA 1.920 58.546 57.345 -1.198 0.000 1.269 22 W CB -0.039 29.048 29.460 -0.621 0.000 1.155 22 W HN 0.718 nan 8.180 nan 0.000 0.484 23 H N 0.267 119.178 119.070 -0.264 0.000 2.547 23 H HA -0.049 4.506 4.556 -0.001 0.000 0.266 23 H C 1.396 176.593 175.328 -0.218 0.000 0.988 23 H CA 0.329 56.242 56.048 -0.224 0.000 1.147 23 H CB -0.036 29.733 29.762 0.011 0.000 1.365 23 H HN -0.014 nan 8.280 nan 0.000 0.589 24 D N 0.390 120.723 120.400 -0.111 0.000 2.149 24 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 24 D C 0.288 176.534 176.300 -0.089 0.000 0.990 24 D CA 0.823 54.770 54.000 -0.088 0.000 0.839 24 D CB -0.158 40.661 40.800 0.032 0.000 0.948 24 D HN 0.344 nan 8.370 nan 0.000 0.460 25 N N 1.861 120.479 118.700 -0.136 0.000 2.518 25 N HA 0.072 4.811 4.740 -0.002 0.000 0.266 25 N C 0.105 175.549 175.510 -0.111 0.000 1.196 25 N CA 0.001 52.978 53.050 -0.122 0.000 0.947 25 N CB 1.008 39.364 38.487 -0.218 0.000 1.098 25 N HN 0.196 nan 8.380 nan 0.000 0.450 26 D N -0.141 120.209 120.400 -0.084 0.000 2.560 26 D HA 0.142 4.781 4.640 -0.002 0.000 0.277 26 D C 1.247 177.457 176.300 -0.149 0.000 1.194 26 D CA -0.612 53.329 54.000 -0.098 0.000 1.092 26 D CB 0.275 41.006 40.800 -0.115 0.000 1.169 26 D HN 0.390 nan 8.370 nan 0.000 0.607 27 I N -1.130 119.298 120.570 -0.238 0.000 2.567 27 I HA -0.227 3.942 4.170 -0.002 0.000 0.257 27 I C 0.769 176.746 176.117 -0.233 0.000 1.184 27 I CA 0.969 62.104 61.300 -0.275 0.000 1.451 27 I CB -0.040 37.735 38.000 -0.374 0.000 1.089 27 I HN 0.236 nan 8.210 nan 0.000 0.441 28 Y N 0.753 120.999 120.300 -0.090 0.000 2.490 28 Y HA 0.315 4.864 4.550 -0.002 0.000 0.281 28 Y C 1.822 177.565 175.900 -0.261 0.000 1.174 28 Y CA 0.102 58.125 58.100 -0.128 0.000 1.295 28 Y CB -0.164 38.245 38.460 -0.085 0.000 1.062 28 Y HN 0.302 nan 8.280 nan 0.000 0.522 29 G N -1.160 107.556 108.800 -0.140 0.000 2.179 29 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.220 29 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.220 29 G C 0.042 174.771 174.900 -0.286 0.000 0.990 29 G CA -0.083 44.861 45.100 -0.261 0.000 0.646 29 G HN 0.393 nan 8.290 nan 0.000 0.517 30 H N -0.753 118.342 119.070 0.041 0.000 2.737 30 H HA 0.593 5.148 4.556 -0.002 0.000 0.358 30 H C 0.355 175.712 175.328 0.047 0.000 1.187 30 H CA -0.602 55.478 56.048 0.054 0.000 1.221 30 H CB 1.322 31.130 29.762 0.076 0.000 1.799 30 H HN 0.080 nan 8.280 nan 0.000 0.568 31 V N 2.419 122.467 119.914 0.224 0.000 2.557 31 V HA -0.121 3.998 4.120 -0.002 0.000 0.301 31 V C 1.183 177.371 176.094 0.157 0.000 1.026 31 V CA 0.060 62.439 62.300 0.133 0.000 1.137 31 V CB -0.329 31.551 31.823 0.095 0.000 0.917 31 V HN 0.633 nan 8.190 nan 0.000 0.484 32 N N 4.206 122.927 118.700 0.036 0.000 2.458 32 N HA -0.044 4.695 4.740 -0.002 0.000 0.258 32 N C 1.354 176.898 175.510 0.056 0.000 1.219 32 N CA 0.435 53.486 53.050 0.001 0.000 0.902 32 N CB 0.550 38.988 38.487 -0.081 0.000 1.076 32 N HN 0.871 nan 8.380 nan 0.000 0.455 33 N N 2.700 121.346 118.700 -0.089 0.000 2.132 33 N HA -0.229 4.510 4.740 -0.002 0.000 0.191 33 N C 1.424 176.981 175.510 0.079 0.000 1.015 33 N CA 1.633 54.531 53.050 -0.253 0.000 0.864 33 N CB -0.233 37.861 38.487 -0.654 0.000 1.006 33 N HN 0.285 nan 8.380 nan 0.000 0.430 34 V N 0.440 120.374 119.914 0.034 0.000 2.392 34 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 34 V C 2.273 178.352 176.094 -0.025 0.000 1.059 34 V CA 2.238 64.583 62.300 0.075 0.000 1.051 34 V CB -1.179 30.627 31.823 -0.029 0.000 0.658 34 V HN 0.536 nan 8.190 nan 0.000 0.455 35 T N -0.934 113.518 114.554 -0.170 0.000 2.803 35 T HA -0.222 4.127 4.350 -0.002 0.000 0.269 35 T C 1.707 175.905 174.700 -0.837 0.000 1.052 35 T CA 1.689 63.481 62.100 -0.514 0.000 1.136 35 T CB -0.404 68.117 68.868 -0.578 0.000 0.864 35 T HN 0.500 nan 8.240 nan 0.000 0.467 36 Y N 0.005 119.954 120.300 -0.585 0.000 2.224 36 Y HA -0.080 4.469 4.550 -0.002 0.000 0.289 36 Y C 2.071 177.408 175.900 -0.937 0.000 1.146 36 Y CA 0.782 58.506 58.100 -0.626 0.000 1.182 36 Y CB -0.661 37.493 38.460 -0.509 0.000 0.983 36 Y HN 0.325 nan 8.280 nan 0.000 0.524 37 Y N -1.280 118.693 120.300 -0.544 0.000 2.293 37 Y HA -0.184 4.364 4.550 -0.002 0.000 0.291 37 Y C 2.486 178.201 175.900 -0.308 0.000 1.137 37 Y CA 0.624 58.396 58.100 -0.547 0.000 1.202 37 Y CB -0.543 37.720 38.460 -0.329 0.000 0.990 37 Y HN 0.086 nan 8.280 nan 0.000 0.537 38 A N 0.137 122.847 122.820 -0.183 0.000 1.933 38 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 38 A C 1.809 179.387 177.584 -0.011 0.000 1.175 38 A CA 1.481 53.427 52.037 -0.151 0.000 0.628 38 A CB -1.061 17.794 19.000 -0.241 0.000 0.814 38 A HN 0.394 nan 8.150 nan 0.000 0.444 39 F N -0.763 119.164 119.950 -0.039 0.000 2.134 39 F HA -0.098 4.428 4.527 -0.002 0.000 0.299 39 F C 2.117 178.047 175.800 0.217 0.000 1.097 39 F CA 0.368 58.394 58.000 0.043 0.000 1.264 39 F CB -1.312 37.682 39.000 -0.010 0.000 1.001 39 F HN 0.200 nan 8.300 nan 0.000 0.479 40 F N 0.765 120.827 119.950 0.188 0.000 2.102 40 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 40 F C 2.311 178.186 175.800 0.124 0.000 1.105 40 F CA 1.150 59.253 58.000 0.171 0.000 1.239 40 F CB -1.447 37.656 39.000 0.172 0.000 0.991 40 F HN -0.004 nan 8.300 nan 0.000 0.474 41 D N -0.505 120.002 120.400 0.178 0.000 2.117 41 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 41 D C 2.290 178.668 176.300 0.130 0.000 0.987 41 D CA 1.823 55.838 54.000 0.025 0.000 0.829 41 D CB -0.498 40.275 40.800 -0.045 0.000 0.961 41 D HN 0.149 nan 8.370 nan 0.000 0.460 42 T N 0.127 114.778 114.554 0.162 0.000 2.674 42 T HA -0.125 4.224 4.350 -0.002 0.000 0.265 42 T C 1.982 176.790 174.700 0.180 0.000 1.039 42 T CA 1.584 63.786 62.100 0.170 0.000 1.150 42 T CB -0.436 68.549 68.868 0.195 0.000 0.864 42 T HN 0.184 nan 8.240 nan 0.000 0.427 43 A N 0.913 123.854 122.820 0.200 0.000 1.877 43 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 43 A C 2.609 180.287 177.584 0.157 0.000 1.186 43 A CA 1.516 53.661 52.037 0.180 0.000 0.620 43 A CB -1.083 18.013 19.000 0.160 0.000 0.822 43 A HN 0.343 nan 8.150 nan 0.000 0.443 44 V N 0.925 120.904 119.914 0.108 0.000 2.270 44 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 44 V C 2.262 178.446 176.094 0.150 0.000 1.043 44 V CA 2.091 64.383 62.300 -0.012 0.000 1.014 44 V CB -0.847 30.807 31.823 -0.282 0.000 0.645 44 V HN 0.574 nan 8.190 nan 0.000 0.447 45 N N -0.193 118.622 118.700 0.191 0.000 2.270 45 N HA -0.117 4.621 4.740 -0.002 0.000 0.181 45 N C 1.856 177.469 175.510 0.171 0.000 1.016 45 N CA 1.707 54.883 53.050 0.209 0.000 0.870 45 N CB -0.255 38.349 38.487 0.196 0.000 0.979 45 N HN 0.463 nan 8.380 nan 0.000 0.431 46 T N 0.738 115.393 114.554 0.169 0.000 2.635 46 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 46 T C 1.737 176.526 174.700 0.149 0.000 1.040 46 T CA 1.155 63.347 62.100 0.154 0.000 1.156 46 T CB -0.568 68.404 68.868 0.172 0.000 0.863 46 T HN 0.287 nan 8.240 nan 0.000 0.430 47 Y N 1.771 122.101 120.300 0.051 0.000 2.097 47 Y HA -0.136 4.413 4.550 -0.002 0.000 0.282 47 Y C 2.126 178.027 175.900 0.002 0.000 1.152 47 Y CA 1.278 59.360 58.100 -0.031 0.000 1.136 47 Y CB -0.538 37.844 38.460 -0.130 0.000 0.975 47 Y HN 0.122 nan 8.280 nan 0.000 0.498 48 L N -0.592 120.715 121.223 0.141 0.000 2.042 48 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 48 L C 2.362 179.226 176.870 -0.011 0.000 1.076 48 L CA 1.558 56.452 54.840 0.089 0.000 0.749 48 L CB -0.630 41.570 42.059 0.235 0.000 0.893 48 L HN 0.293 nan 8.230 nan 0.000 0.432 49 I N -0.352 120.229 120.570 0.019 0.000 2.133 49 I HA -0.242 3.927 4.170 -0.002 0.000 0.238 49 I C 2.508 178.593 176.117 -0.053 0.000 1.074 49 I CA 1.388 62.689 61.300 0.002 0.000 1.342 49 I CB -0.290 37.732 38.000 0.037 0.000 1.053 49 I HN 0.219 nan 8.210 nan 0.000 0.404 50 E N 0.067 120.223 120.200 -0.073 0.000 2.106 50 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 50 E C 2.447 178.942 176.600 -0.176 0.000 0.984 50 E CA 0.987 57.332 56.400 -0.091 0.000 0.806 50 E CB 0.045 29.716 29.700 -0.048 0.000 0.750 50 E HN 0.226 nan 8.360 nan 0.000 0.458 51 R N -0.931 119.354 120.500 -0.359 0.000 2.195 51 R HA 0.122 4.461 4.340 -0.002 0.000 0.197 51 R C 1.988 178.098 176.300 -0.318 0.000 0.990 51 R CA 0.758 56.592 56.100 -0.444 0.000 1.048 51 R CB 0.413 30.159 30.300 -0.925 0.000 0.997 51 R HN 0.328 nan 8.270 nan 0.000 0.502 52 G N -1.302 107.334 108.800 -0.273 0.000 3.159 52 G HA2 0.373 4.332 3.960 -0.002 0.000 0.232 52 G HA3 0.373 4.332 3.960 -0.002 0.000 0.232 52 G C 1.007 175.856 174.900 -0.087 0.000 1.116 52 G CA 0.442 45.457 45.100 -0.143 0.000 0.767 52 G HN 0.745 nan 8.290 nan 0.000 0.547 53 G N -0.275 108.478 108.800 -0.079 0.000 2.148 53 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 53 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 53 G C 0.381 175.267 174.900 -0.023 0.000 0.981 53 G CA 0.248 45.320 45.100 -0.046 0.000 0.670 53 G HN 0.876 nan 8.290 nan 0.000 0.528 54 L N 1.213 122.430 121.223 -0.009 0.000 2.499 54 L HA 0.532 4.871 4.340 -0.002 0.000 0.273 54 L C 0.111 176.998 176.870 0.028 0.000 1.195 54 L CA -0.015 54.838 54.840 0.022 0.000 0.882 54 L CB 0.895 42.995 42.059 0.068 0.000 1.133 54 L HN 0.167 nan 8.230 nan 0.000 0.483 55 D N 4.824 125.242 120.400 0.029 0.000 2.473 55 D HA 0.123 4.762 4.640 -0.002 0.000 0.226 55 D C 1.136 177.459 176.300 0.039 0.000 1.089 55 D CA -0.249 53.768 54.000 0.028 0.000 0.883 55 D CB 0.416 41.227 40.800 0.018 0.000 1.029 55 D HN 0.588 nan 8.370 nan 0.000 0.517 56 I N 0.356 120.952 120.570 0.044 0.000 2.676 56 I HA -0.120 4.049 4.170 -0.002 0.000 0.259 56 I C 1.191 177.330 176.117 0.036 0.000 1.194 56 I CA 0.473 61.802 61.300 0.048 0.000 1.473 56 I CB 0.120 38.153 38.000 0.055 0.000 1.096 56 I HN 0.157 nan 8.210 nan 0.000 0.443 57 Q N 1.925 121.743 119.800 0.030 0.000 2.062 57 Q HA 0.089 4.428 4.340 -0.002 0.000 0.196 57 Q C 2.015 178.028 176.000 0.021 0.000 0.967 57 Q CA 1.812 57.629 55.803 0.024 0.000 0.832 57 Q CB -0.117 28.633 28.738 0.021 0.000 0.899 57 Q HN 0.694 nan 8.270 nan 0.000 0.442 58 G N -0.240 108.572 108.800 0.021 0.000 3.528 58 G HA2 0.312 4.271 3.960 -0.002 0.000 0.266 58 G HA3 0.312 4.271 3.960 -0.002 0.000 0.266 58 G C 0.362 175.274 174.900 0.020 0.000 1.004 58 G CA 0.196 45.307 45.100 0.018 0.000 0.853 58 G HN 0.286 nan 8.290 nan 0.000 0.501 59 G N -0.200 108.615 108.800 0.026 0.000 2.442 59 G HA2 0.418 4.377 3.960 -0.002 0.000 0.249 59 G HA3 0.418 4.377 3.960 -0.002 0.000 0.249 59 G C 0.707 175.626 174.900 0.031 0.000 1.263 59 G CA 0.587 45.704 45.100 0.028 0.000 0.846 59 G HN 0.299 nan 8.290 nan 0.000 0.555 60 E N 0.622 120.839 120.200 0.028 0.000 2.482 60 E HA 0.275 4.624 4.350 -0.002 0.000 0.196 60 E C 0.723 177.350 176.600 0.045 0.000 1.047 60 E CA 0.608 57.026 56.400 0.030 0.000 0.869 60 E CB 0.126 29.839 29.700 0.022 0.000 0.836 60 E HN 0.401 nan 8.360 nan 0.000 0.520 61 V N 0.760 120.711 119.914 0.062 0.000 2.656 61 V HA 0.622 4.741 4.120 -0.002 0.000 0.307 61 V C -0.286 175.897 176.094 0.149 0.000 1.051 61 V CA -0.678 61.685 62.300 0.105 0.000 0.893 61 V CB 1.634 33.516 31.823 0.099 0.000 0.999 61 V HN 0.576 nan 8.190 nan 0.000 0.426 62 I N 1.122 121.785 120.570 0.155 0.000 2.828 62 I HA 0.970 5.139 4.170 -0.002 0.000 0.302 62 I C 0.256 176.327 176.117 -0.078 0.000 1.101 62 I CA -0.774 60.580 61.300 0.090 0.000 1.031 62 I CB 2.392 40.403 38.000 0.018 0.000 1.231 62 I HN 0.641 nan 8.210 nan 0.000 0.427 63 G N 5.418 113.977 108.800 -0.402 0.000 2.325 63 G HA2 0.583 4.542 3.960 -0.002 0.000 0.298 63 G HA3 0.583 4.542 3.960 -0.002 0.000 0.298 63 G C -0.713 173.875 174.900 -0.520 0.000 1.134 63 G CA -0.660 43.734 45.100 -1.176 0.000 0.876 63 G HN 0.583 nan 8.290 nan 0.000 0.452 64 L N 2.644 123.673 121.223 -0.323 0.000 2.295 64 L HA 0.325 4.664 4.340 -0.002 0.000 0.285 64 L C -0.023 176.919 176.870 0.121 0.000 1.035 64 L CA -1.095 53.710 54.840 -0.058 0.000 0.806 64 L CB 2.013 44.046 42.059 -0.043 0.000 1.214 64 L HN 0.135 nan 8.230 nan 0.000 0.426 65 V N 4.204 124.223 119.914 0.176 0.000 2.455 65 V HA 0.027 4.146 4.120 -0.002 0.000 0.273 65 V C 0.943 177.107 176.094 0.117 0.000 1.045 65 V CA -0.120 62.310 62.300 0.217 0.000 0.976 65 V CB 1.357 33.218 31.823 0.063 0.000 0.993 65 V HN 0.721 nan 8.190 nan 0.000 0.475 66 V N 1.795 121.792 119.914 0.138 0.000 3.621 66 V HA 0.402 4.521 4.120 -0.002 0.000 0.263 66 V C 0.557 176.694 176.094 0.072 0.000 1.272 66 V CA 0.679 63.025 62.300 0.078 0.000 1.080 66 V CB 0.169 32.031 31.823 0.065 0.000 0.816 66 V HN 0.828 nan 8.190 nan 0.000 0.451 67 S N 0.222 115.990 115.700 0.113 0.000 2.565 67 S HA 0.828 5.297 4.470 -0.002 0.000 0.269 67 S C -0.653 174.052 174.600 0.174 0.000 1.153 67 S CA 0.149 58.409 58.200 0.100 0.000 0.835 67 S CB 1.946 65.197 63.200 0.086 0.000 1.122 67 S HN 1.399 nan 8.310 nan 0.000 0.462 68 S N -0.011 115.779 115.700 0.149 0.000 2.588 68 S HA 0.952 5.421 4.470 -0.002 0.000 0.269 68 S C -0.873 173.888 174.600 0.268 0.000 1.157 68 S CA -0.331 58.036 58.200 0.278 0.000 0.824 68 S CB 1.207 64.556 63.200 0.248 0.000 1.126 68 S HN 2.202 nan 8.310 nan 0.000 0.464 69 S N -0.824 115.136 115.700 0.433 0.000 2.587 69 S HA 0.834 5.303 4.470 -0.002 0.000 0.269 69 S C -1.202 173.626 174.600 0.381 0.000 1.154 69 S CA -0.869 57.557 58.200 0.377 0.000 0.824 69 S CB 1.168 64.484 63.200 0.193 0.000 1.118 69 S HN 1.707 nan 8.310 nan 0.000 0.462 70 C N 1.197 120.583 119.300 0.143 0.000 2.985 70 C HA 0.731 5.190 4.460 -0.002 0.000 0.332 70 C C -1.988 172.728 174.990 -0.456 0.000 1.164 70 C CA -0.315 58.550 59.018 -0.256 0.000 1.347 70 C CB 1.057 28.286 27.740 -0.852 0.000 1.764 70 C HN 0.976 nan 8.230 nan 0.000 0.489 71 D N 2.637 122.663 120.400 -0.624 0.000 2.256 71 D HA 0.393 5.032 4.640 -0.002 0.000 0.246 71 D C -1.467 174.094 176.300 -1.233 0.000 1.042 71 D CA 0.016 53.569 54.000 -0.744 0.000 0.841 71 D CB 1.518 41.951 40.800 -0.613 0.000 1.223 71 D HN 0.547 nan 8.370 nan 0.000 0.470 72 Y N 1.123 120.965 120.300 -0.763 0.000 2.334 72 Y HA 0.246 4.796 4.550 -0.001 0.000 0.336 72 Y C 0.667 176.208 175.900 -0.599 0.000 0.960 72 Y CA -0.763 56.915 58.100 -0.704 0.000 1.164 72 Y CB 0.806 38.954 38.460 -0.521 0.000 1.155 72 Y HN 0.341 nan 8.280 nan 0.000 0.478 73 F N 0.997 120.935 119.950 -0.021 0.000 2.437 73 F HA 0.521 5.047 4.527 -0.002 0.000 0.288 73 F C 1.050 176.846 175.800 -0.007 0.000 1.085 73 F CA 0.230 58.222 58.000 -0.013 0.000 1.430 73 F CB 0.518 39.501 39.000 -0.027 0.000 1.120 73 F HN 0.480 nan 8.300 nan 0.000 0.556 74 A N 0.105 123.013 122.820 0.148 0.000 2.589 74 A HA 0.581 4.900 4.320 -0.002 0.000 0.296 74 A C -2.781 174.823 177.584 0.034 0.000 1.062 74 A CA -1.311 50.768 52.037 0.069 0.000 0.686 74 A CB 0.478 19.524 19.000 0.077 0.000 1.282 74 A HN -0.169 nan 8.150 nan 0.000 0.404 75 P HA 0.491 nan 4.420 nan 0.000 0.274 75 P C -0.133 177.141 177.300 -0.043 0.000 1.237 75 P CA -0.074 62.955 63.100 -0.119 0.000 0.793 75 P CB 1.167 32.517 31.700 -0.583 0.000 0.977 76 V N -2.354 117.608 119.914 0.080 0.000 3.155 76 V HA 0.994 5.113 4.120 -0.002 0.000 0.313 76 V C -0.955 175.224 176.094 0.141 0.000 1.162 76 V CA -1.385 60.966 62.300 0.086 0.000 1.048 76 V CB 1.457 33.343 31.823 0.105 0.000 1.092 76 V HN 0.796 nan 8.190 nan 0.000 0.447 77 A N 1.326 124.226 122.820 0.134 0.000 2.488 77 A HA 0.745 5.064 4.320 -0.002 0.000 0.298 77 A C -0.946 176.709 177.584 0.117 0.000 1.044 77 A CA -0.584 51.555 52.037 0.169 0.000 0.693 77 A CB 1.277 20.409 19.000 0.219 0.000 1.272 77 A HN 1.708 nan 8.150 nan 0.000 0.402 78 F N 4.675 124.633 119.950 0.013 0.000 2.629 78 F HA 0.371 4.896 4.527 -0.002 0.000 0.377 78 F C -1.484 174.321 175.800 0.008 0.000 1.101 78 F CA -0.619 57.384 58.000 0.006 0.000 1.301 78 F CB 0.915 39.896 39.000 -0.032 0.000 1.062 78 F HN 0.336 nan 8.300 nan 0.000 0.583 79 P HA 0.077 nan 4.420 nan 0.000 0.257 79 P C -0.950 176.159 177.300 -0.317 0.000 1.737 79 P CA -0.063 62.444 63.100 -0.988 0.000 1.130 79 P CB 0.171 31.187 31.700 -1.139 0.000 1.572 80 Q N 1.037 120.739 119.800 -0.163 0.000 2.333 80 Q HA 0.056 4.395 4.340 -0.002 0.000 0.299 80 Q C 0.231 176.199 176.000 -0.054 0.000 1.067 80 Q CA 0.550 56.308 55.803 -0.075 0.000 0.943 80 Q CB 0.551 29.274 28.738 -0.026 0.000 1.233 80 Q HN 0.226 nan 8.270 nan 0.000 0.401 81 R N 2.161 122.634 120.500 -0.045 0.000 2.308 81 R HA 0.359 4.698 4.340 -0.002 0.000 0.305 81 R C -0.178 176.096 176.300 -0.043 0.000 1.053 81 R CA -0.352 55.724 56.100 -0.041 0.000 0.957 81 R CB 0.179 30.460 30.300 -0.031 0.000 1.022 81 R HN 0.471 nan 8.270 nan 0.000 0.461 82 I N -1.655 118.865 120.570 -0.082 0.000 3.067 82 I HA 0.580 4.749 4.170 -0.002 0.000 0.312 82 I C -0.590 175.484 176.117 -0.072 0.000 1.073 82 I CA -0.789 60.453 61.300 -0.096 0.000 1.016 82 I CB 2.084 39.948 38.000 -0.227 0.000 1.227 82 I HN 0.708 nan 8.210 nan 0.000 0.456 83 E N 3.401 123.607 120.200 0.010 0.000 2.366 83 E HA 0.494 4.843 4.350 -0.002 0.000 0.278 83 E C -1.871 174.839 176.600 0.184 0.000 0.923 83 E CA -1.019 55.430 56.400 0.082 0.000 0.761 83 E CB 1.805 31.584 29.700 0.132 0.000 1.231 83 E HN 0.519 nan 8.360 nan 0.000 0.443 84 M N 2.162 121.842 119.600 0.134 0.000 2.205 84 M HA 0.415 4.894 4.480 -0.002 0.000 0.344 84 M C 0.182 176.503 176.300 0.035 0.000 1.085 84 M CA -0.494 54.865 55.300 0.097 0.000 1.001 84 M CB 1.026 33.662 32.600 0.060 0.000 1.626 84 M HN 0.761 nan 8.290 nan 0.000 0.442 85 G N 2.991 111.754 108.800 -0.062 0.000 2.372 85 G HA2 0.576 4.535 3.960 -0.002 0.000 0.283 85 G HA3 0.576 4.535 3.960 -0.002 0.000 0.283 85 G C -1.410 173.266 174.900 -0.373 0.000 1.177 85 G CA -0.311 44.428 45.100 -0.601 0.000 0.842 85 G HN 0.598 nan 8.290 nan 0.000 0.503 86 L N 2.009 123.087 121.223 -0.243 0.000 2.410 86 L HA 0.843 5.182 4.340 -0.002 0.000 0.270 86 L C -0.081 176.804 176.870 0.025 0.000 0.983 86 L CA -0.921 53.891 54.840 -0.047 0.000 0.822 86 L CB 1.815 43.824 42.059 -0.084 0.000 1.285 86 L HN 0.851 nan 8.230 nan 0.000 0.409 87 R N 3.187 123.732 120.500 0.076 0.000 2.799 87 R HA 0.847 5.186 4.340 -0.002 0.000 0.270 87 R C -1.843 174.440 176.300 -0.029 0.000 1.010 87 R CA -1.022 55.061 56.100 -0.028 0.000 0.916 87 R CB 1.682 31.928 30.300 -0.090 0.000 1.228 87 R HN 0.308 nan 8.270 nan 0.000 0.469 88 V N 1.862 121.736 119.914 -0.067 0.000 2.370 88 V HA 0.393 4.512 4.120 -0.002 0.000 0.279 88 V C 0.755 176.780 176.094 -0.116 0.000 1.029 88 V CA 0.143 62.379 62.300 -0.107 0.000 0.870 88 V CB 1.090 32.849 31.823 -0.106 0.000 0.984 88 V HN 1.040 nan 8.190 nan 0.000 0.451 89 A N 6.137 128.876 122.820 -0.135 0.000 1.943 89 A HA 0.226 4.545 4.320 -0.002 0.000 0.213 89 A C 0.923 178.444 177.584 -0.104 0.000 1.181 89 A CA 0.623 52.594 52.037 -0.109 0.000 0.653 89 A CB 0.173 19.114 19.000 -0.098 0.000 0.833 89 A HN 0.857 nan 8.150 nan 0.000 0.451 90 R N -1.946 118.476 120.500 -0.131 0.000 2.668 90 R HA 0.733 5.072 4.340 -0.002 0.000 0.272 90 R C -1.682 174.544 176.300 -0.124 0.000 1.019 90 R CA -0.723 55.313 56.100 -0.106 0.000 0.894 90 R CB 1.241 31.494 30.300 -0.079 0.000 1.228 90 R HN 0.129 nan 8.270 nan 0.000 0.460 91 L N 1.486 122.658 121.223 -0.084 0.000 2.406 91 L HA 0.779 5.118 4.340 -0.002 0.000 0.270 91 L C -0.706 176.139 176.870 -0.041 0.000 0.982 91 L CA 0.060 54.857 54.840 -0.071 0.000 0.843 91 L CB 1.996 44.018 42.059 -0.061 0.000 1.225 91 L HN 0.933 nan 8.230 nan 0.000 0.412 92 G N 2.563 111.348 108.800 -0.026 0.000 2.938 92 G HA2 0.178 4.137 3.960 -0.002 0.000 0.258 92 G HA3 0.178 4.137 3.960 -0.002 0.000 0.258 92 G C 0.140 175.042 174.900 0.003 0.000 1.356 92 G CA -0.170 44.925 45.100 -0.009 0.000 1.052 92 G HN 0.596 nan 8.290 nan 0.000 0.550 93 N N -0.642 118.065 118.700 0.011 0.000 2.080 93 N HA -0.141 4.598 4.740 -0.002 0.000 0.189 93 N C 2.164 177.696 175.510 0.036 0.000 1.036 93 N CA 2.403 55.461 53.050 0.013 0.000 0.846 93 N CB 0.055 38.550 38.487 0.014 0.000 1.015 93 N HN 0.372 nan 8.380 nan 0.000 0.423 94 S N -2.156 113.584 115.700 0.068 0.000 2.540 94 S HA 0.277 4.746 4.470 -0.002 0.000 0.222 94 S C 0.311 175.040 174.600 0.214 0.000 1.008 94 S CA -0.169 58.110 58.200 0.133 0.000 0.939 94 S CB -0.163 63.103 63.200 0.110 0.000 0.865 94 S HN 0.315 nan 8.310 nan 0.000 0.499 95 S N 0.114 115.900 115.700 0.143 0.000 2.599 95 S HA 0.834 5.303 4.470 -0.002 0.000 0.287 95 S C -1.136 173.502 174.600 0.064 0.000 1.105 95 S CA -0.705 57.576 58.200 0.134 0.000 0.899 95 S CB 1.935 65.173 63.200 0.065 0.000 1.100 95 S HN 0.719 nan 8.310 nan 0.000 0.482 96 V N 1.311 121.221 119.914 -0.007 0.000 2.777 96 V HA 0.523 4.642 4.120 -0.002 0.000 0.306 96 V C -1.566 174.252 176.094 -0.461 0.000 1.112 96 V CA -0.324 61.844 62.300 -0.220 0.000 0.917 96 V CB 1.830 33.525 31.823 -0.212 0.000 1.018 96 V HN 1.071 nan 8.190 nan 0.000 0.426 97 Q N 5.154 124.691 119.800 -0.438 0.000 2.325 97 Q HA 0.453 4.792 4.340 -0.002 0.000 0.262 97 Q C -1.844 173.828 176.000 -0.546 0.000 0.968 97 Q CA -0.518 55.031 55.803 -0.424 0.000 0.877 97 Q CB 1.401 30.020 28.738 -0.199 0.000 1.253 97 Q HN 0.786 nan 8.270 nan 0.000 0.448 98 Y N 1.711 121.779 120.300 -0.387 0.000 2.310 98 Y HA 0.279 4.829 4.550 0.000 0.000 0.326 98 Y C 0.378 176.112 175.900 -0.275 0.000 1.151 98 Y CA -0.653 57.215 58.100 -0.386 0.000 1.195 98 Y CB 1.027 39.100 38.460 -0.645 0.000 1.210 98 Y HN 0.400 nan 8.280 nan 0.000 0.483 99 E N 3.658 123.845 120.200 -0.022 0.000 2.166 99 E HA 0.514 4.863 4.350 -0.002 0.000 0.275 99 E C -1.217 175.418 176.600 0.057 0.000 0.941 99 E CA -0.556 55.854 56.400 0.018 0.000 0.784 99 E CB 2.407 32.145 29.700 0.064 0.000 1.115 99 E HN 0.570 nan 8.360 nan 0.000 0.399 100 L N 1.087 122.213 121.223 -0.161 0.000 2.371 100 L HA 0.765 5.104 4.340 -0.002 0.000 0.262 100 L C -0.797 175.819 176.870 -0.422 0.000 1.006 100 L CA -0.694 53.927 54.840 -0.366 0.000 0.818 100 L CB 2.136 43.750 42.059 -0.743 0.000 1.354 100 L HN 0.609 nan 8.230 nan 0.000 0.415 101 A N 2.147 124.619 122.820 -0.580 0.000 2.515 101 A HA 0.749 5.068 4.320 -0.002 0.000 0.298 101 A C -1.787 175.520 177.584 -0.462 0.000 1.059 101 A CA -0.462 51.241 52.037 -0.557 0.000 0.698 101 A CB 1.646 20.104 19.000 -0.904 0.000 1.289 101 A HN 0.661 nan 8.150 nan 0.000 0.404 102 L N 1.450 122.480 121.223 -0.322 0.000 2.307 102 L HA 0.868 5.207 4.340 -0.002 0.000 0.282 102 L C -1.622 174.957 176.870 -0.486 0.000 1.051 102 L CA -0.475 54.256 54.840 -0.181 0.000 0.804 102 L CB 0.742 42.871 42.059 0.117 0.000 1.197 102 L HN 0.646 nan 8.230 nan 0.000 0.431 103 F N 3.846 123.829 119.950 0.056 0.000 2.563 103 F HA 0.460 4.985 4.527 -0.002 0.000 0.316 103 F C -0.242 175.567 175.800 0.015 0.000 1.076 103 F CA -0.747 57.282 58.000 0.049 0.000 0.921 103 F CB 1.621 40.651 39.000 0.050 0.000 1.209 103 F HN 0.224 nan 8.300 nan 0.000 0.462 104 L N 1.754 123.095 121.223 0.197 0.000 2.456 104 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 104 L C 0.341 177.261 176.870 0.084 0.000 1.189 104 L CA -0.349 54.551 54.840 0.099 0.000 0.846 104 L CB 0.649 42.749 42.059 0.068 0.000 1.111 104 L HN 0.697 nan 8.230 nan 0.000 0.475 105 E N 2.026 122.243 120.200 0.030 0.000 2.376 105 E HA 0.327 4.676 4.350 -0.002 0.000 0.266 105 E C 0.526 177.112 176.600 -0.022 0.000 1.009 105 E CA 0.047 56.442 56.400 -0.007 0.000 0.902 105 E CB 0.653 30.340 29.700 -0.023 0.000 0.972 105 E HN 0.770 nan 8.360 nan 0.000 0.439 106 G N 2.311 111.078 108.800 -0.055 0.000 2.370 106 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.268 106 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.268 106 G C -0.364 174.516 174.900 -0.033 0.000 1.122 106 G CA 0.296 45.363 45.100 -0.055 0.000 0.963 106 G HN 0.692 nan 8.290 nan 0.000 0.500 107 Q N -2.452 117.322 119.800 -0.044 0.000 2.721 107 Q HA 0.662 5.001 4.340 -0.002 0.000 0.282 107 Q C 0.827 176.824 176.000 -0.005 0.000 0.932 107 Q CA 0.080 55.886 55.803 0.004 0.000 0.816 107 Q CB 0.646 29.426 28.738 0.069 0.000 1.506 107 Q HN 0.810 nan 8.270 nan 0.000 0.399 108 R N 1.278 121.798 120.500 0.033 0.000 2.146 108 R HA 0.235 4.574 4.340 -0.002 0.000 0.206 108 R C 0.441 176.878 176.300 0.230 0.000 1.049 108 R CA 1.166 57.281 56.100 0.026 0.000 1.029 108 R CB -0.062 30.235 30.300 -0.006 0.000 0.949 108 R HN 0.607 nan 8.270 nan 0.000 0.471 109 E N 0.357 120.696 120.200 0.233 0.000 2.283 109 E HA 0.568 4.917 4.350 -0.002 0.000 0.278 109 E C -0.730 176.026 176.600 0.259 0.000 1.027 109 E CA -0.241 56.289 56.400 0.217 0.000 0.843 109 E CB 1.620 31.366 29.700 0.077 0.000 1.062 109 E HN 0.593 nan 8.360 nan 0.000 0.401 110 A N 3.092 125.973 122.820 0.103 0.000 2.488 110 A HA 0.034 4.353 4.320 -0.002 0.000 0.249 110 A C 0.891 178.481 177.584 0.010 0.000 1.083 110 A CA -0.452 51.439 52.037 -0.243 0.000 0.768 110 A CB 0.132 18.934 19.000 -0.330 0.000 1.017 110 A HN 0.950 nan 8.150 nan 0.000 0.496 111 C N 1.967 121.272 119.300 0.008 0.000 2.450 111 C HA 0.414 4.873 4.460 -0.002 0.000 0.279 111 C C 1.483 176.585 174.990 0.186 0.000 1.335 111 C CA 0.875 59.981 59.018 0.146 0.000 1.749 111 C CB -1.525 26.304 27.740 0.148 0.000 1.963 111 C HN 1.045 nan 8.230 nan 0.000 0.501 112 A N -0.802 122.077 122.820 0.098 0.000 2.612 112 A HA 0.834 5.153 4.320 -0.002 0.000 0.293 112 A C -1.429 176.135 177.584 -0.032 0.000 1.075 112 A CA 0.274 52.221 52.037 -0.150 0.000 0.680 112 A CB 0.697 19.437 19.000 -0.433 0.000 1.279 112 A HN 0.853 nan 8.150 nan 0.000 0.411 113 A N -0.362 122.399 122.820 -0.099 0.000 2.547 113 A HA 0.959 5.278 4.320 -0.002 0.000 0.297 113 A C -0.162 177.427 177.584 0.007 0.000 1.056 113 A CA 0.154 52.219 52.037 0.047 0.000 0.688 113 A CB 1.318 20.472 19.000 0.257 0.000 1.282 113 A HN 2.588 nan 8.150 nan 0.000 0.400 114 G N 0.361 109.179 108.800 0.029 0.000 2.634 114 G HA2 0.793 4.752 3.960 -0.002 0.000 0.309 114 G HA3 0.793 4.752 3.960 -0.002 0.000 0.309 114 G C -1.228 173.629 174.900 -0.073 0.000 1.299 114 G CA -0.264 44.889 45.100 0.087 0.000 0.798 114 G HN 1.346 nan 8.290 nan 0.000 0.490 115 R N -1.634 118.931 120.500 0.109 0.000 2.764 115 R HA 0.823 5.162 4.340 -0.002 0.000 0.270 115 R C -1.522 174.975 176.300 0.328 0.000 1.014 115 R CA -0.950 55.197 56.100 0.078 0.000 0.904 115 R CB 1.950 32.286 30.300 0.061 0.000 1.236 115 R HN 1.218 nan 8.270 nan 0.000 0.466 116 F N -1.552 118.467 119.950 0.114 0.000 2.693 116 F HA 0.675 5.202 4.527 -0.001 0.000 0.309 116 F C -2.016 173.863 175.800 0.131 0.000 1.129 116 F CA -1.207 56.884 58.000 0.151 0.000 0.948 116 F CB 1.467 40.584 39.000 0.195 0.000 1.315 116 F HN 0.203 nan 8.300 nan 0.000 0.447 117 V N 2.047 122.110 119.914 0.248 0.000 2.417 117 V HA 0.374 4.493 4.120 -0.002 0.000 0.291 117 V C -0.607 175.638 176.094 0.251 0.000 1.024 117 V CA -0.498 61.848 62.300 0.077 0.000 0.861 117 V CB 1.232 33.090 31.823 0.058 0.000 0.985 117 V HN 0.894 nan 8.190 nan 0.000 0.436 118 H N 2.332 121.476 119.070 0.123 0.000 2.502 118 H HA 0.609 5.164 4.556 -0.002 0.000 0.327 118 H C -0.632 174.647 175.328 -0.081 0.000 1.099 118 H CA -0.617 55.449 56.048 0.028 0.000 1.323 118 H CB 1.864 31.608 29.762 -0.029 0.000 1.450 118 H HN 0.447 nan 8.280 nan 0.000 0.502 119 V N 4.813 124.714 119.914 -0.022 0.000 2.555 119 V HA 0.178 4.297 4.120 -0.002 0.000 0.302 119 V C -0.574 175.372 176.094 -0.246 0.000 1.038 119 V CA -0.696 61.582 62.300 -0.037 0.000 0.887 119 V CB 1.272 33.104 31.823 0.016 0.000 0.991 119 V HN 0.552 nan 8.190 nan 0.000 0.434 120 F N 4.188 124.158 119.950 0.033 0.000 2.408 120 F HA 0.675 5.200 4.527 -0.003 0.000 0.344 120 F C 0.273 176.076 175.800 0.007 0.000 1.112 120 F CA -0.362 57.640 58.000 0.002 0.000 1.096 120 F CB 1.812 40.812 39.000 -0.001 0.000 1.129 120 F HN 0.400 nan 8.300 nan 0.000 0.486 121 V N -0.000 119.986 119.914 0.121 0.000 3.078 121 V HA 0.517 4.636 4.120 -0.002 0.000 0.311 121 V C -0.441 175.700 176.094 0.077 0.000 1.138 121 V CA -1.121 61.225 62.300 0.077 0.000 1.007 121 V CB 1.816 33.655 31.823 0.027 0.000 1.045 121 V HN 0.664 nan 8.190 nan 0.000 0.432 122 E N 1.848 122.082 120.200 0.056 0.000 2.417 122 E HA 0.049 4.398 4.350 -0.002 0.000 0.261 122 E C 1.068 177.689 176.600 0.034 0.000 1.000 122 E CA 0.356 56.782 56.400 0.044 0.000 0.919 122 E CB 0.958 30.678 29.700 0.033 0.000 0.955 122 E HN 0.820 nan 8.360 nan 0.000 0.455 123 R N 3.238 123.759 120.500 0.035 0.000 2.112 123 R HA -0.243 4.096 4.340 -0.002 0.000 0.242 123 R C 2.256 178.567 176.300 0.018 0.000 1.137 123 R CA 2.358 58.474 56.100 0.026 0.000 0.944 123 R CB 0.135 30.452 30.300 0.028 0.000 0.857 123 R HN 0.266 nan 8.270 nan 0.000 0.435 124 R N -0.888 119.622 120.500 0.017 0.000 2.066 124 R HA 0.013 4.352 4.340 -0.002 0.000 0.224 124 R C 2.504 178.810 176.300 0.011 0.000 1.122 124 R CA 1.408 57.516 56.100 0.013 0.000 0.974 124 R CB -0.658 29.649 30.300 0.012 0.000 0.871 124 R HN 0.712 nan 8.270 nan 0.000 0.435 125 S N -0.547 115.161 115.700 0.013 0.000 2.478 125 S HA 0.028 4.497 4.470 -0.002 0.000 0.222 125 S C 0.920 175.527 174.600 0.012 0.000 1.008 125 S CA 0.666 58.873 58.200 0.012 0.000 0.928 125 S CB 0.220 63.428 63.200 0.013 0.000 0.781 125 S HN 0.345 nan 8.310 nan 0.000 0.518 126 S N -0.015 115.694 115.700 0.015 0.000 3.476 126 S HA -0.134 4.335 4.470 -0.002 0.000 0.309 126 S C 0.142 174.753 174.600 0.018 0.000 1.222 126 S CA 0.753 58.962 58.200 0.014 0.000 0.922 126 S CB -1.998 61.206 63.200 0.008 0.000 1.023 126 S HN 0.680 nan 8.310 nan 0.000 0.591 127 R N 1.146 121.659 120.500 0.022 0.000 2.347 127 R HA 0.394 4.733 4.340 -0.002 0.000 0.304 127 R C -2.528 173.793 176.300 0.035 0.000 1.072 127 R CA -1.513 54.602 56.100 0.024 0.000 0.980 127 R CB -0.520 29.793 30.300 0.022 0.000 0.986 127 R HN 0.243 nan 8.270 nan 0.000 0.448 128 P HA 0.016 nan 4.420 nan 0.000 0.264 128 P C -0.296 177.038 177.300 0.058 0.000 1.183 128 P CA 0.102 63.235 63.100 0.055 0.000 0.763 128 P CB 0.450 32.180 31.700 0.049 0.000 0.807 129 V N -0.140 119.822 119.914 0.080 0.000 3.155 129 V HA 0.896 5.015 4.120 -0.002 0.000 0.313 129 V C -0.248 175.890 176.094 0.073 0.000 1.162 129 V CA -1.640 60.698 62.300 0.064 0.000 1.048 129 V CB 1.407 33.266 31.823 0.060 0.000 1.092 129 V HN 0.525 nan 8.190 nan 0.000 0.447 130 A N 1.014 123.857 122.820 0.039 0.000 2.371 130 A HA 0.682 5.001 4.320 -0.002 0.000 0.257 130 A C 0.128 177.703 177.584 -0.015 0.000 1.089 130 A CA -0.584 51.467 52.037 0.023 0.000 0.794 130 A CB -0.190 18.811 19.000 0.002 0.000 1.029 130 A HN 0.854 nan 8.150 nan 0.000 0.488 131 I N 2.721 123.255 120.570 -0.059 0.000 2.741 131 I HA 0.005 4.174 4.170 -0.002 0.000 0.288 131 I C -1.812 174.187 176.117 -0.197 0.000 1.192 131 I CA -0.781 60.366 61.300 -0.256 0.000 1.426 131 I CB 0.246 38.074 38.000 -0.286 0.000 1.367 131 I HN 0.439 nan 8.210 nan 0.000 0.563 132 P HA -0.062 nan 4.420 nan 0.000 0.267 132 P C 0.276 177.504 177.300 -0.120 0.000 1.200 132 P CA -0.074 62.944 63.100 -0.137 0.000 0.772 132 P CB 0.585 32.205 31.700 -0.134 0.000 0.855 133 Q N 2.746 122.500 119.800 -0.076 0.000 2.077 133 Q HA -0.261 4.078 4.340 -0.002 0.000 0.206 133 Q C 1.876 177.840 176.000 -0.059 0.000 0.989 133 Q CA 2.131 57.899 55.803 -0.059 0.000 0.853 133 Q CB -0.609 28.105 28.738 -0.040 0.000 0.907 133 Q HN 0.596 nan 8.270 nan 0.000 0.418 134 E N -1.155 119.009 120.200 -0.060 0.000 2.110 134 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 134 E C 1.752 178.312 176.600 -0.066 0.000 0.988 134 E CA 1.022 57.389 56.400 -0.056 0.000 0.804 134 E CB -0.170 29.500 29.700 -0.051 0.000 0.745 134 E HN 0.366 nan 8.360 nan 0.000 0.458 135 L N 1.433 122.600 121.223 -0.094 0.000 2.072 135 L HA -0.076 4.263 4.340 -0.002 0.000 0.205 135 L C 2.451 179.277 176.870 -0.073 0.000 1.079 135 L CA 1.698 56.477 54.840 -0.103 0.000 0.752 135 L CB -0.668 41.264 42.059 -0.210 0.000 0.906 135 L HN 0.041 nan 8.230 nan 0.000 0.436 136 R N -0.462 119.980 120.500 -0.097 0.000 2.096 136 R HA -0.217 4.122 4.340 -0.002 0.000 0.240 136 R C 1.917 178.207 176.300 -0.016 0.000 1.139 136 R CA 2.122 58.187 56.100 -0.059 0.000 0.952 136 R CB -0.336 29.926 30.300 -0.064 0.000 0.854 136 R HN 0.404 nan 8.270 nan 0.000 0.436 137 D N -0.037 120.352 120.400 -0.017 0.000 2.104 137 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 137 D C 1.728 178.047 176.300 0.031 0.000 0.994 137 D CA 1.653 55.653 54.000 -0.000 0.000 0.830 137 D CB -0.329 40.464 40.800 -0.012 0.000 0.959 137 D HN 0.428 nan 8.370 nan 0.000 0.452 138 A N 0.452 123.295 122.820 0.039 0.000 1.902 138 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 138 A C 2.410 180.156 177.584 0.271 0.000 1.181 138 A CA 0.895 53.002 52.037 0.117 0.000 0.623 138 A CB -0.726 18.270 19.000 -0.007 0.000 0.818 138 A HN 0.211 nan 8.150 nan 0.000 0.443 139 L N -0.829 120.507 121.223 0.187 0.000 2.093 139 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 139 L C 3.069 179.974 176.870 0.057 0.000 1.085 139 L CA 0.917 55.844 54.840 0.144 0.000 0.755 139 L CB -0.538 41.576 42.059 0.092 0.000 0.904 139 L HN 0.424 nan 8.230 nan 0.000 0.435 140 A N 0.267 123.110 122.820 0.039 0.000 1.940 140 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 140 A C 2.442 180.039 177.584 0.022 0.000 1.176 140 A CA 1.640 53.686 52.037 0.015 0.000 0.631 140 A CB -0.667 18.338 19.000 0.007 0.000 0.814 140 A HN 0.396 nan 8.150 nan 0.000 0.446 141 A N -0.849 122.003 122.820 0.054 0.000 2.225 141 A HA 0.163 4.482 4.320 -0.002 0.000 0.215 141 A C 1.714 179.314 177.584 0.026 0.000 1.164 141 A CA 1.077 53.149 52.037 0.059 0.000 0.710 141 A CB -0.432 18.631 19.000 0.106 0.000 0.780 141 A HN 0.485 nan 8.150 nan 0.000 0.473 142 L N -1.244 119.970 121.223 -0.015 0.000 2.693 142 L HA 0.160 4.499 4.340 -0.002 0.000 0.235 142 L C 1.216 178.050 176.870 -0.061 0.000 1.127 142 L CA -0.138 54.656 54.840 -0.077 0.000 0.914 142 L CB -0.090 41.854 42.059 -0.191 0.000 1.193 142 L HN 0.526 nan 8.230 nan 0.000 0.502 143 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 143 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 143 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 143 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481