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 2pql_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETVQDcENKL PPSLKSRLcE IRRYEIIEGP EMDKHIHcVM RALDFVYEDG DATA SEQUENCE RGDYHKLYDP LNIIELDKRH DVNLEKcIGE CVQVPTSERA HVFYKcLLKS DATA SEQUENCE TTGRTFKKVF DLMELKKAGK VPQHQRYTAE FVQIMKDYDK ALNc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.576 176.600 -0.040 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 2 T N -0.681 113.856 114.554 -0.028 0.000 2.948 2 T HA 0.380 4.744 4.350 0.023 0.000 0.285 2 T C 1.327 176.010 174.700 -0.027 0.000 1.019 2 T CA -0.458 61.621 62.100 -0.036 0.000 1.013 2 T CB 1.431 70.292 68.868 -0.011 0.000 1.117 2 T HN 0.181 nan 8.240 nan 0.000 0.533 3 V N 1.008 120.900 119.914 -0.037 0.000 2.324 3 V HA -0.230 3.904 4.120 0.023 0.000 0.250 3 V C 3.021 179.149 176.094 0.057 0.000 1.060 3 V CA 2.409 64.705 62.300 -0.007 0.000 1.042 3 V CB -1.120 30.706 31.823 0.004 0.000 0.650 3 V HN 1.012 nan 8.190 nan 0.000 0.450 4 Q N -0.249 119.593 119.800 0.070 0.000 2.077 4 Q HA -0.270 4.084 4.340 0.023 0.000 0.206 4 Q C 2.000 178.033 176.000 0.056 0.000 0.989 4 Q CA 2.264 58.112 55.803 0.074 0.000 0.853 4 Q CB -0.175 28.606 28.738 0.072 0.000 0.907 4 Q HN 0.656 nan 8.270 nan 0.000 0.418 5 D N -0.487 119.936 120.400 0.039 0.000 2.123 5 D HA -0.170 4.484 4.640 0.023 0.000 0.196 5 D C 1.976 178.307 176.300 0.052 0.000 0.992 5 D CA 1.376 55.396 54.000 0.033 0.000 0.833 5 D CB -0.492 40.319 40.800 0.018 0.000 0.954 5 D HN 0.388 nan 8.370 nan 0.000 0.455 6 c N 1.136 119.774 118.600 0.064 0.000 2.413 6 c HA -0.104 4.480 4.570 0.023 0.000 0.276 6 c C 2.571 176.790 174.090 0.215 0.000 1.248 6 c CA 0.447 56.849 56.329 0.122 0.000 1.742 6 c CB -0.887 41.653 42.510 0.051 0.000 2.017 6 c HN 0.429 nan 8.230 nan 0.000 0.481 7 E N 1.067 121.392 120.200 0.208 0.000 2.077 7 E HA -0.173 4.191 4.350 0.023 0.000 0.193 7 E C 1.708 178.331 176.600 0.038 0.000 0.989 7 E CA 0.928 57.407 56.400 0.132 0.000 0.800 7 E CB -0.349 29.420 29.700 0.114 0.000 0.746 7 E HN 0.595 nan 8.360 nan 0.000 0.452 8 N N 0.965 119.688 118.700 0.039 0.000 2.348 8 N HA -0.157 4.597 4.740 0.023 0.000 0.185 8 N C 1.411 176.927 175.510 0.009 0.000 1.019 8 N CA 0.947 54.006 53.050 0.015 0.000 0.880 8 N CB -0.023 38.474 38.487 0.016 0.000 0.965 8 N HN 0.125 nan 8.380 nan 0.000 0.437 9 K N 0.212 120.626 120.400 0.023 0.000 2.374 9 K HA 0.173 4.507 4.320 0.023 0.000 0.196 9 K C 0.071 176.672 176.600 0.002 0.000 1.023 9 K CA -0.168 56.131 56.287 0.021 0.000 1.103 9 K CB 0.318 32.844 32.500 0.044 0.000 0.848 9 K HN 0.059 nan 8.250 nan 0.000 0.528 10 L N 3.783 124.987 121.223 -0.032 0.000 2.490 10 L HA 0.101 4.455 4.340 0.023 0.000 0.274 10 L C -2.051 174.782 176.870 -0.061 0.000 1.201 10 L CA -1.529 53.256 54.840 -0.091 0.000 0.869 10 L CB 0.302 42.245 42.059 -0.193 0.000 1.123 10 L HN 0.079 nan 8.230 nan 0.000 0.484 11 P HA 0.322 nan 4.420 nan 0.000 0.287 11 P C -2.482 174.792 177.300 -0.043 0.000 1.270 11 P CA -1.980 61.098 63.100 -0.037 0.000 0.844 11 P CB 0.895 32.580 31.700 -0.024 0.000 1.068 12 P HA -0.051 nan 4.420 nan 0.000 0.231 12 P C 1.422 178.703 177.300 -0.032 0.000 1.168 12 P CA 0.877 63.958 63.100 -0.032 0.000 0.779 12 P CB -0.182 31.505 31.700 -0.022 0.000 0.844 13 S N -0.940 114.743 115.700 -0.028 0.000 2.474 13 S HA -0.036 4.448 4.470 0.023 0.000 0.235 13 S C 1.723 176.302 174.600 -0.034 0.000 0.997 13 S CA 0.753 58.938 58.200 -0.024 0.000 0.949 13 S CB -1.191 62.000 63.200 -0.015 0.000 0.766 13 S HN 0.099 nan 8.310 nan 0.000 0.517 14 L N 0.132 121.321 121.223 -0.056 0.000 2.463 14 L HA 0.297 4.652 4.340 0.023 0.000 0.219 14 L C 2.590 179.401 176.870 -0.099 0.000 1.088 14 L CA 0.633 55.422 54.840 -0.085 0.000 0.849 14 L CB -0.137 41.844 42.059 -0.130 0.000 1.012 14 L HN 0.334 nan 8.230 nan 0.000 0.468 15 K N 0.191 120.540 120.400 -0.085 0.000 2.305 15 K HA -0.061 4.273 4.320 0.023 0.000 0.199 15 K C 1.999 178.567 176.600 -0.053 0.000 1.047 15 K CA 1.070 57.309 56.287 -0.080 0.000 0.976 15 K CB 0.265 32.725 32.500 -0.067 0.000 0.765 15 K HN 0.212 nan 8.250 nan 0.000 0.474 16 S N 0.261 115.937 115.700 -0.041 0.000 2.515 16 S HA -0.012 4.472 4.470 0.023 0.000 0.231 16 S C 1.264 175.849 174.600 -0.025 0.000 0.987 16 S CA 0.243 58.425 58.200 -0.029 0.000 0.936 16 S CB -0.095 63.092 63.200 -0.022 0.000 0.766 16 S HN 0.296 nan 8.310 nan 0.000 0.528 17 R N -0.043 120.438 120.500 -0.032 0.000 2.546 17 R HA 0.398 4.752 4.340 0.023 0.000 0.320 17 R C 1.171 177.455 176.300 -0.027 0.000 1.021 17 R CA -0.258 55.829 56.100 -0.022 0.000 1.088 17 R CB -0.129 30.161 30.300 -0.015 0.000 1.278 17 R HN 0.202 nan 8.270 nan 0.000 0.557 18 L N 0.626 121.826 121.223 -0.037 0.000 2.021 18 L HA -0.313 4.041 4.340 0.023 0.000 0.215 18 L C 1.725 178.587 176.870 -0.015 0.000 1.074 18 L CA 2.017 56.837 54.840 -0.034 0.000 0.760 18 L CB -0.343 41.696 42.059 -0.032 0.000 0.889 18 L HN 0.276 nan 8.230 nan 0.000 0.433 19 c N -0.713 117.881 118.600 -0.011 0.000 2.457 19 c HA -0.092 4.492 4.570 0.023 0.000 0.278 19 c C 2.447 176.537 174.090 0.000 0.000 1.309 19 c CA 0.554 56.880 56.329 -0.005 0.000 1.735 19 c CB -0.938 41.570 42.510 -0.003 0.000 1.992 19 c HN 0.594 nan 8.230 nan 0.000 0.493 20 E N 1.242 121.446 120.200 0.006 0.000 2.048 20 E HA -0.244 4.120 4.350 0.023 0.000 0.202 20 E C 1.909 178.522 176.600 0.022 0.000 1.021 20 E CA 1.669 58.080 56.400 0.019 0.000 0.825 20 E CB -0.308 29.406 29.700 0.023 0.000 0.756 20 E HN 0.624 nan 8.360 nan 0.000 0.454 21 I N 0.651 121.231 120.570 0.017 0.000 2.145 21 I HA -0.326 3.857 4.170 0.023 0.000 0.244 21 I C 2.424 178.506 176.117 -0.058 0.000 1.075 21 I CA 1.450 62.764 61.300 0.023 0.000 1.332 21 I CB -0.381 37.641 38.000 0.036 0.000 1.033 21 I HN 0.048 nan 8.210 nan 0.000 0.410 22 R N 0.308 120.765 120.500 -0.072 0.000 2.307 22 R HA 0.041 4.395 4.340 0.023 0.000 0.199 22 R C 1.809 177.983 176.300 -0.210 0.000 1.000 22 R CA 0.224 56.227 56.100 -0.160 0.000 1.023 22 R CB -0.037 30.236 30.300 -0.045 0.000 0.908 22 R HN 0.371 nan 8.270 nan 0.000 0.473 23 R N -0.386 120.061 120.500 -0.088 0.000 2.317 23 R HA 0.026 4.380 4.340 0.023 0.000 0.208 23 R C -0.360 176.029 176.300 0.149 0.000 0.914 23 R CA 0.082 56.202 56.100 0.033 0.000 1.060 23 R CB 0.222 30.554 30.300 0.054 0.000 1.015 23 R HN 0.207 nan 8.270 nan 0.000 0.498 24 Y N -0.474 119.825 120.300 -0.002 0.000 4.668 24 Y HA -0.276 4.287 4.550 0.023 0.000 0.234 24 Y C -0.225 175.696 175.900 0.035 0.000 1.056 24 Y CA 0.286 58.383 58.100 -0.005 0.000 2.025 24 Y CB -2.211 36.169 38.460 -0.134 0.000 1.613 24 Y HN 0.204 nan 8.280 nan 0.000 0.653 25 E N 0.941 121.231 120.200 0.150 0.000 2.373 25 E HA 0.258 4.622 4.350 0.023 0.000 0.267 25 E C 0.198 176.899 176.600 0.168 0.000 1.032 25 E CA -0.537 55.938 56.400 0.126 0.000 0.889 25 E CB 0.618 30.368 29.700 0.084 0.000 0.984 25 E HN 0.040 nan 8.360 nan 0.000 0.425 26 I N 4.239 124.899 120.570 0.150 0.000 2.352 26 I HA 0.204 4.388 4.170 0.023 0.000 0.290 26 I C 0.166 176.387 176.117 0.173 0.000 1.036 26 I CA 0.034 61.451 61.300 0.196 0.000 1.336 26 I CB -0.106 37.972 38.000 0.130 0.000 1.407 26 I HN 0.399 nan 8.210 nan 0.000 0.497 27 I N 5.899 126.607 120.570 0.231 0.000 2.436 27 I HA 0.293 4.477 4.170 0.023 0.000 0.289 27 I C 0.393 176.659 176.117 0.249 0.000 1.010 27 I CA -0.782 60.625 61.300 0.178 0.000 1.098 27 I CB 2.015 40.089 38.000 0.124 0.000 1.266 27 I HN 0.447 nan 8.210 nan 0.000 0.434 28 E N 3.542 123.850 120.200 0.179 0.000 2.292 28 E HA 0.711 5.075 4.350 0.023 0.000 0.258 28 E C 0.271 176.968 176.600 0.162 0.000 1.115 28 E CA -0.159 56.356 56.400 0.192 0.000 0.929 28 E CB 1.405 31.171 29.700 0.109 0.000 1.161 28 E HN 0.849 nan 8.360 nan 0.000 0.453 29 G N 0.761 109.654 108.800 0.156 0.000 2.661 29 G HA2 -0.134 3.840 3.960 0.023 0.000 0.685 29 G HA3 -0.134 3.840 3.960 0.023 0.000 0.685 29 G C -2.456 172.510 174.900 0.111 0.000 1.298 29 G CA -0.319 44.846 45.100 0.107 0.000 0.855 29 G HN 0.387 nan 8.290 nan 0.000 0.560 30 P HA 0.180 nan 4.420 nan 0.000 0.252 30 P C 1.230 178.556 177.300 0.044 0.000 1.218 30 P CA 0.626 63.767 63.100 0.068 0.000 0.807 30 P CB 0.423 32.152 31.700 0.050 0.000 1.072 31 E N -0.133 120.087 120.200 0.033 0.000 2.047 31 E HA -0.071 4.293 4.350 0.023 0.000 0.191 31 E C 1.902 178.506 176.600 0.006 0.000 0.987 31 E CA 1.146 57.555 56.400 0.015 0.000 0.799 31 E CB -0.560 29.141 29.700 0.003 0.000 0.752 31 E HN 0.177 nan 8.360 nan 0.000 0.449 32 M N 1.050 120.646 119.600 -0.007 0.000 2.229 32 M HA -0.109 4.385 4.480 0.023 0.000 0.264 32 M C 1.349 177.491 176.300 -0.262 0.000 1.063 32 M CA 1.078 56.320 55.300 -0.097 0.000 1.114 32 M CB -0.789 31.777 32.600 -0.056 0.000 1.387 32 M HN -0.053 nan 8.290 nan 0.000 0.420 33 D N 0.032 120.380 120.400 -0.087 0.000 2.221 33 D HA -0.162 4.492 4.640 0.023 0.000 0.204 33 D C 1.957 178.270 176.300 0.021 0.000 0.982 33 D CA 1.162 55.170 54.000 0.013 0.000 0.857 33 D CB 0.043 40.936 40.800 0.156 0.000 0.934 33 D HN 0.199 nan 8.370 nan 0.000 0.475 34 K N -0.906 119.509 120.400 0.024 0.000 2.370 34 K HA -0.011 4.323 4.320 0.023 0.000 0.194 34 K C 1.704 178.361 176.600 0.096 0.000 1.070 34 K CA 0.355 56.678 56.287 0.062 0.000 0.998 34 K CB -0.014 32.509 32.500 0.039 0.000 0.911 34 K HN -0.019 nan 8.250 nan 0.000 0.533 35 H N 0.591 119.633 119.070 -0.047 0.000 2.293 35 H HA -0.007 4.561 4.556 0.020 0.000 0.300 35 H C 1.385 176.672 175.328 -0.070 0.000 1.082 35 H CA 2.194 58.207 56.048 -0.058 0.000 1.308 35 H CB 0.023 29.730 29.762 -0.091 0.000 1.375 35 H HN 0.076 nan 8.280 nan 0.000 0.495 36 I N 0.317 120.757 120.570 -0.217 0.000 2.493 36 I HA -0.195 3.989 4.170 0.023 0.000 0.254 36 I C 2.271 178.338 176.117 -0.084 0.000 1.160 36 I CA 1.486 62.611 61.300 -0.292 0.000 1.445 36 I CB -1.495 36.256 38.000 -0.415 0.000 1.086 36 I HN 0.454 nan 8.210 nan 0.000 0.433 37 H N 0.092 119.126 119.070 -0.060 0.000 2.326 37 H HA -0.175 4.398 4.556 0.028 0.000 0.301 37 H C 2.572 177.887 175.328 -0.022 0.000 1.081 37 H CA 2.332 58.385 56.048 0.009 0.000 1.334 37 H CB -0.125 29.658 29.762 0.034 0.000 1.385 37 H HN 0.315 nan 8.280 nan 0.000 0.504 38 c N 0.178 118.815 118.600 0.062 0.000 2.385 38 c HA -0.181 4.403 4.570 0.023 0.000 0.275 38 c C 2.984 176.996 174.090 -0.130 0.000 1.207 38 c CA 1.906 58.226 56.329 -0.015 0.000 1.760 38 c CB -1.398 41.120 42.510 0.015 0.000 2.051 38 c HN 0.679 nan 8.230 nan 0.000 0.467 39 V N 0.539 120.332 119.914 -0.202 0.000 2.379 39 V HA -0.110 4.024 4.120 0.023 0.000 0.245 39 V C 2.223 178.224 176.094 -0.154 0.000 1.044 39 V CA 2.246 64.430 62.300 -0.194 0.000 1.036 39 V CB -0.809 30.881 31.823 -0.221 0.000 0.664 39 V HN 0.501 nan 8.190 nan 0.000 0.453 40 M N 0.024 119.584 119.600 -0.067 0.000 2.202 40 M HA -0.064 4.430 4.480 0.023 0.000 0.262 40 M C 2.406 178.631 176.300 -0.125 0.000 1.063 40 M CA 1.639 56.957 55.300 0.030 0.000 1.097 40 M CB -1.331 31.387 32.600 0.196 0.000 1.382 40 M HN 0.398 nan 8.290 nan 0.000 0.413 41 R N -0.014 120.353 120.500 -0.222 0.000 2.073 41 R HA 0.073 4.427 4.340 0.023 0.000 0.229 41 R C 2.263 178.441 176.300 -0.203 0.000 1.120 41 R CA 1.406 57.373 56.100 -0.222 0.000 0.967 41 R CB -1.061 29.097 30.300 -0.236 0.000 0.862 41 R HN 0.401 nan 8.270 nan 0.000 0.436 42 A N 1.214 123.916 122.820 -0.196 0.000 1.948 42 A HA -0.122 4.212 4.320 0.023 0.000 0.220 42 A C 2.148 179.556 177.584 -0.293 0.000 1.177 42 A CA 1.304 53.223 52.037 -0.197 0.000 0.636 42 A CB -0.496 18.406 19.000 -0.164 0.000 0.815 42 A HN 0.225 nan 8.150 nan 0.000 0.449 43 L N -1.596 119.362 121.223 -0.442 0.000 2.592 43 L HA 0.079 4.433 4.340 0.023 0.000 0.227 43 L C 0.464 176.821 176.870 -0.854 0.000 1.127 43 L CA 0.437 54.824 54.840 -0.754 0.000 0.884 43 L CB -0.149 41.210 42.059 -1.167 0.000 1.065 43 L HN 0.387 nan 8.230 nan 0.000 0.457 44 D N -1.285 118.822 120.400 -0.489 0.000 2.835 44 D HA -0.232 4.422 4.640 0.023 0.000 0.230 44 D C 0.456 176.653 176.300 -0.172 0.000 1.130 44 D CA 0.533 54.352 54.000 -0.301 0.000 0.738 44 D CB -1.097 39.558 40.800 -0.242 0.000 1.090 44 D HN 0.141 nan 8.370 nan 0.000 0.433 45 F N -0.985 118.943 119.950 -0.038 0.000 2.656 45 F HA 0.237 4.777 4.527 0.021 0.000 0.291 45 F C 1.410 177.190 175.800 -0.034 0.000 1.122 45 F CA 0.522 58.547 58.000 0.043 0.000 1.427 45 F CB 0.110 39.244 39.000 0.223 0.000 1.125 45 F HN 0.089 nan 8.300 nan 0.000 0.583 46 V N -3.658 116.295 119.914 0.065 0.000 2.960 46 V HA 0.523 4.657 4.120 0.023 0.000 0.315 46 V C -0.385 175.642 176.094 -0.112 0.000 1.087 46 V CA -1.635 60.637 62.300 -0.047 0.000 0.982 46 V CB 1.323 33.151 31.823 0.008 0.000 1.039 46 V HN 0.001 nan 8.190 nan 0.000 0.437 47 Y N 0.483 120.766 120.300 -0.028 0.000 2.223 47 Y HA 0.218 4.781 4.550 0.022 0.000 0.352 47 Y C 1.966 177.881 175.900 0.025 0.000 1.293 47 Y CA 0.749 58.849 58.100 -0.001 0.000 1.601 47 Y CB 0.350 38.811 38.460 0.003 0.000 1.407 47 Y HN 0.808 nan 8.280 nan 0.000 0.639 48 E N 0.228 120.579 120.200 0.252 0.000 2.077 48 E HA -0.215 4.149 4.350 0.023 0.000 0.193 48 E C 1.425 178.183 176.600 0.264 0.000 0.989 48 E CA 1.364 57.884 56.400 0.201 0.000 0.800 48 E CB -0.110 29.680 29.700 0.151 0.000 0.746 48 E HN 0.725 nan 8.360 nan 0.000 0.452 49 D N -1.017 119.505 120.400 0.204 0.000 2.371 49 D HA -0.055 4.599 4.640 0.023 0.000 0.221 49 D C 1.136 177.575 176.300 0.231 0.000 0.986 49 D CA 1.019 55.117 54.000 0.164 0.000 0.899 49 D CB 0.245 41.093 40.800 0.080 0.000 0.902 49 D HN 0.272 nan 8.370 nan 0.000 0.530 50 G N 0.498 109.472 108.800 0.289 0.000 2.138 50 G HA2 -0.266 3.708 3.960 0.023 0.000 0.193 50 G HA3 -0.266 3.708 3.960 0.023 0.000 0.193 50 G C 0.073 175.067 174.900 0.157 0.000 0.998 50 G CA -0.064 45.210 45.100 0.290 0.000 0.668 50 G HN 0.591 nan 8.290 nan 0.000 0.516 51 R N 0.773 121.345 120.500 0.121 0.000 2.357 51 R HA 0.535 4.889 4.340 0.023 0.000 0.296 51 R C 1.124 177.331 176.300 -0.155 0.000 1.052 51 R CA 0.140 56.244 56.100 0.007 0.000 0.988 51 R CB 0.369 30.685 30.300 0.027 0.000 1.025 51 R HN 0.434 nan 8.270 nan 0.000 0.469 52 G N 2.590 110.948 108.800 -0.738 0.000 2.321 52 G HA2 -0.124 3.850 3.960 0.023 0.000 0.237 52 G HA3 -0.124 3.850 3.960 0.023 0.000 0.237 52 G C -0.489 174.140 174.900 -0.452 0.000 1.282 52 G CA -0.128 44.087 45.100 -1.475 0.000 0.886 52 G HN 0.672 nan 8.290 nan 0.000 0.528 53 D N 1.790 122.047 120.400 -0.238 0.000 2.428 53 D HA 0.082 4.736 4.640 0.023 0.000 0.221 53 D C 1.002 177.340 176.300 0.063 0.000 1.123 53 D CA -0.687 53.295 54.000 -0.031 0.000 0.869 53 D CB 0.444 41.116 40.800 -0.213 0.000 1.032 53 D HN 0.430 nan 8.370 nan 0.000 0.506 54 Y N 4.211 124.473 120.300 -0.062 0.000 2.096 54 Y HA -0.335 4.229 4.550 0.022 0.000 0.278 54 Y C 1.757 177.576 175.900 -0.135 0.000 1.192 54 Y CA 1.973 59.986 58.100 -0.144 0.000 1.143 54 Y CB 0.137 38.370 38.460 -0.379 0.000 0.963 54 Y HN 0.596 nan 8.280 nan 0.000 0.505 55 H N -0.487 118.770 119.070 0.312 0.000 2.547 55 H HA 0.014 4.584 4.556 0.023 0.000 0.272 55 H C 1.686 177.098 175.328 0.140 0.000 0.989 55 H CA 0.946 57.138 56.048 0.240 0.000 1.214 55 H CB 0.192 30.073 29.762 0.198 0.000 1.389 55 H HN 0.364 nan 8.280 nan 0.000 0.577 56 K N 0.581 121.095 120.400 0.191 0.000 2.366 56 K HA 0.081 4.415 4.320 0.023 0.000 0.198 56 K C 1.797 178.487 176.600 0.149 0.000 1.044 56 K CA 0.274 56.670 56.287 0.183 0.000 0.973 56 K CB 0.570 33.203 32.500 0.221 0.000 0.767 56 K HN 0.307 nan 8.250 nan 0.000 0.475 57 L N -1.497 119.752 121.223 0.043 0.000 2.577 57 L HA 0.084 4.438 4.340 0.023 0.000 0.225 57 L C 2.155 178.945 176.870 -0.133 0.000 1.053 57 L CA 0.003 54.793 54.840 -0.085 0.000 0.866 57 L CB -0.190 41.775 42.059 -0.156 0.000 1.132 57 L HN -0.038 nan 8.230 nan 0.000 0.486 58 Y N 1.607 121.744 120.300 -0.271 0.000 2.097 58 Y HA -0.327 4.237 4.550 0.023 0.000 0.282 58 Y C 2.231 178.057 175.900 -0.123 0.000 1.152 58 Y CA 2.155 60.082 58.100 -0.287 0.000 1.136 58 Y CB 0.046 38.286 38.460 -0.368 0.000 0.975 58 Y HN 0.174 nan 8.280 nan 0.000 0.498 59 D N -0.264 120.171 120.400 0.058 0.000 2.084 59 D HA -0.102 4.552 4.640 0.023 0.000 0.196 59 D C -0.339 175.900 176.300 -0.101 0.000 0.985 59 D CA 1.712 55.706 54.000 -0.010 0.000 0.826 59 D CB -1.753 39.122 40.800 0.124 0.000 0.978 59 D HN 0.288 nan 8.370 nan 0.000 0.456 60 P HA -0.116 nan 4.420 nan 0.000 0.216 60 P C 1.767 178.956 177.300 -0.186 0.000 1.153 60 P CA 0.902 63.950 63.100 -0.086 0.000 0.858 60 P CB -0.028 31.656 31.700 -0.027 0.000 0.789 61 L N -1.099 119.939 121.223 -0.310 0.000 2.017 61 L HA -0.160 4.194 4.340 0.023 0.000 0.208 61 L C 2.212 178.802 176.870 -0.468 0.000 1.073 61 L CA 1.455 55.971 54.840 -0.540 0.000 0.745 61 L CB -0.856 40.657 42.059 -0.910 0.000 0.894 61 L HN 0.032 nan 8.230 nan 0.000 0.432 62 N N 0.114 118.594 118.700 -0.367 0.000 2.331 62 N HA -0.059 4.695 4.740 0.023 0.000 0.180 62 N C 1.922 177.364 175.510 -0.114 0.000 1.019 62 N CA 1.034 53.969 53.050 -0.192 0.000 0.881 62 N CB 0.046 38.337 38.487 -0.327 0.000 0.972 62 N HN 0.326 nan 8.380 nan 0.000 0.435 63 I N 1.083 121.584 120.570 -0.116 0.000 2.208 63 I HA -0.240 3.944 4.170 0.023 0.000 0.245 63 I C 2.072 178.155 176.117 -0.057 0.000 1.097 63 I CA 1.056 62.317 61.300 -0.065 0.000 1.363 63 I CB -0.089 37.881 38.000 -0.050 0.000 1.051 63 I HN 0.055 nan 8.210 nan 0.000 0.413 64 I N -0.548 119.971 120.570 -0.085 0.000 2.277 64 I HA -0.126 4.058 4.170 0.023 0.000 0.243 64 I C 1.246 177.334 176.117 -0.048 0.000 1.094 64 I CA 0.949 62.204 61.300 -0.076 0.000 1.393 64 I CB 0.091 38.014 38.000 -0.129 0.000 1.078 64 I HN 0.190 nan 8.210 nan 0.000 0.417 65 E N 1.855 122.040 120.200 -0.024 0.000 2.460 65 E HA 0.197 4.561 4.350 0.023 0.000 0.249 65 E C -1.188 175.476 176.600 0.106 0.000 0.962 65 E CA -0.624 55.804 56.400 0.047 0.000 0.787 65 E CB 1.339 31.090 29.700 0.084 0.000 1.341 65 E HN 0.027 nan 8.360 nan 0.000 0.407 66 L N 4.552 125.787 121.223 0.021 0.000 2.500 66 L HA 0.288 4.642 4.340 0.023 0.000 0.272 66 L C -1.048 175.794 176.870 -0.047 0.000 1.149 66 L CA 0.979 55.818 54.840 -0.003 0.000 0.897 66 L CB 0.474 42.524 42.059 -0.015 0.000 1.178 66 L HN 0.463 nan 8.230 nan 0.000 0.473 67 D N 2.850 123.188 120.400 -0.102 0.000 2.795 67 D HA 0.093 4.747 4.640 0.023 0.000 0.206 67 D C 0.259 176.410 176.300 -0.250 0.000 1.278 67 D CA -0.301 53.553 54.000 -0.242 0.000 0.839 67 D CB 1.262 41.777 40.800 -0.476 0.000 1.700 67 D HN 0.635 nan 8.370 nan 0.000 0.549 68 K N 2.270 122.589 120.400 -0.134 0.000 2.360 68 K HA -0.018 4.316 4.320 0.023 0.000 0.201 68 K C 1.196 177.758 176.600 -0.063 0.000 1.046 68 K CA 0.614 56.874 56.287 -0.045 0.000 0.945 68 K CB 0.314 32.806 32.500 -0.014 0.000 0.750 68 K HN 0.201 nan 8.250 nan 0.000 0.464 69 R N 0.088 120.472 120.500 -0.194 0.000 2.235 69 R HA -0.006 4.348 4.340 0.023 0.000 0.213 69 R C 1.813 178.029 176.300 -0.140 0.000 1.059 69 R CA 0.711 56.710 56.100 -0.169 0.000 0.997 69 R CB -0.205 29.970 30.300 -0.208 0.000 0.884 69 R HN 0.402 nan 8.270 nan 0.000 0.462 70 H N 0.489 119.523 119.070 -0.060 0.000 2.321 70 H HA -0.141 4.428 4.556 0.023 0.000 0.300 70 H C 1.654 176.971 175.328 -0.018 0.000 1.087 70 H CA 1.719 57.709 56.048 -0.097 0.000 1.319 70 H CB -0.437 29.206 29.762 -0.199 0.000 1.379 70 H HN 0.278 nan 8.280 nan 0.000 0.501 71 D N 0.688 121.227 120.400 0.231 0.000 2.106 71 D HA -0.137 4.517 4.640 0.023 0.000 0.191 71 D C 2.249 178.673 176.300 0.208 0.000 0.997 71 D CA 1.606 55.796 54.000 0.317 0.000 0.834 71 D CB -0.111 40.921 40.800 0.387 0.000 0.956 71 D HN 0.064 nan 8.370 nan 0.000 0.448 72 V N 0.574 120.557 119.914 0.116 0.000 2.343 72 V HA -0.217 3.917 4.120 0.023 0.000 0.247 72 V C 2.197 178.324 176.094 0.055 0.000 1.051 72 V CA 1.907 64.250 62.300 0.071 0.000 1.036 72 V CB -0.700 31.138 31.823 0.025 0.000 0.654 72 V HN 0.312 nan 8.190 nan 0.000 0.451 73 N N 0.052 118.768 118.700 0.027 0.000 2.216 73 N HA -0.034 4.720 4.740 0.023 0.000 0.183 73 N C 1.820 177.329 175.510 -0.001 0.000 1.017 73 N CA 1.120 54.163 53.050 -0.013 0.000 0.861 73 N CB -0.371 38.085 38.487 -0.051 0.000 0.986 73 N HN 0.374 nan 8.380 nan 0.000 0.428 74 L N 1.462 122.704 121.223 0.033 0.000 2.012 74 L HA -0.156 4.198 4.340 0.023 0.000 0.210 74 L C 2.267 179.269 176.870 0.220 0.000 1.073 74 L CA 1.211 56.112 54.840 0.101 0.000 0.748 74 L CB -0.311 41.731 42.059 -0.028 0.000 0.891 74 L HN 0.125 nan 8.230 nan 0.000 0.431 75 E N 0.082 120.414 120.200 0.221 0.000 2.077 75 E HA -0.260 4.104 4.350 0.023 0.000 0.193 75 E C 2.068 178.739 176.600 0.118 0.000 0.989 75 E CA 1.102 57.608 56.400 0.175 0.000 0.800 75 E CB -0.155 29.623 29.700 0.130 0.000 0.746 75 E HN 0.412 nan 8.360 nan 0.000 0.452 76 K N 0.627 121.078 120.400 0.086 0.000 2.009 76 K HA -0.142 4.192 4.320 0.023 0.000 0.210 76 K C 2.262 178.907 176.600 0.076 0.000 1.049 76 K CA 1.756 58.077 56.287 0.057 0.000 0.929 76 K CB -0.115 32.398 32.500 0.023 0.000 0.714 76 K HN 0.116 nan 8.250 nan 0.000 0.440 77 c N 0.489 119.142 118.600 0.088 0.000 2.440 77 c HA 0.011 4.595 4.570 0.023 0.000 0.278 77 c C 2.492 176.776 174.090 0.323 0.000 1.295 77 c CA 0.233 56.637 56.329 0.125 0.000 1.738 77 c CB -0.704 41.764 42.510 -0.071 0.000 1.987 77 c HN 0.487 nan 8.230 nan 0.000 0.492 78 I N 1.521 122.297 120.570 0.344 0.000 2.226 78 I HA -0.102 4.082 4.170 0.023 0.000 0.245 78 I C 2.764 178.955 176.117 0.123 0.000 1.100 78 I CA 1.750 63.176 61.300 0.209 0.000 1.374 78 I CB -0.945 37.134 38.000 0.132 0.000 1.057 78 I HN 0.424 nan 8.210 nan 0.000 0.413 79 G N 0.372 109.235 108.800 0.104 0.000 2.476 79 G HA2 -0.258 3.716 3.960 0.023 0.000 0.218 79 G HA3 -0.258 3.716 3.960 0.023 0.000 0.218 79 G C 1.535 176.474 174.900 0.066 0.000 1.164 79 G CA 0.796 45.936 45.100 0.066 0.000 0.768 79 G HN 0.406 nan 8.290 nan 0.000 0.560 80 E N -0.337 119.912 120.200 0.081 0.000 2.031 80 E HA -0.182 4.182 4.350 0.023 0.000 0.193 80 E C 2.816 179.469 176.600 0.088 0.000 0.994 80 E CA 1.539 57.983 56.400 0.073 0.000 0.800 80 E CB -0.332 29.409 29.700 0.069 0.000 0.752 80 E HN 0.627 nan 8.360 nan 0.000 0.447 81 C N -0.237 119.142 119.300 0.131 0.000 2.432 81 C HA 0.008 4.482 4.460 0.023 0.000 0.280 81 C C 2.556 177.600 174.990 0.091 0.000 1.353 81 C CA -0.052 59.050 59.018 0.140 0.000 1.766 81 C CB -0.923 26.946 27.740 0.214 0.000 1.924 81 C HN 0.099 nan 8.230 nan 0.000 0.509 82 V N 1.017 120.970 119.914 0.066 0.000 2.594 82 V HA -0.200 3.934 4.120 0.023 0.000 0.253 82 V C 2.779 178.894 176.094 0.035 0.000 1.069 82 V CA 2.203 64.526 62.300 0.038 0.000 1.082 82 V CB -0.811 31.024 31.823 0.020 0.000 0.680 82 V HN 0.675 nan 8.190 nan 0.000 0.469 83 Q N -0.519 119.305 119.800 0.041 0.000 2.408 83 Q HA 0.090 4.444 4.340 0.023 0.000 0.205 83 Q C 0.744 176.766 176.000 0.036 0.000 0.919 83 Q CA 0.214 56.037 55.803 0.032 0.000 0.932 83 Q CB 0.712 29.468 28.738 0.030 0.000 1.058 83 Q HN 0.703 nan 8.270 nan 0.000 0.517 84 V N -1.367 118.576 119.914 0.048 0.000 2.997 84 V HA 0.459 4.593 4.120 0.023 0.000 0.311 84 V C -2.564 173.559 176.094 0.050 0.000 1.066 84 V CA -2.500 59.830 62.300 0.050 0.000 1.039 84 V CB 0.538 32.400 31.823 0.065 0.000 1.081 84 V HN -0.109 nan 8.190 nan 0.000 0.467 85 P HA 0.214 nan 4.420 nan 0.000 0.274 85 P C 0.840 178.169 177.300 0.049 0.000 1.237 85 P CA -0.061 63.063 63.100 0.039 0.000 0.793 85 P CB 0.550 32.270 31.700 0.033 0.000 0.977 86 T N -0.012 114.563 114.554 0.035 0.000 2.881 86 T HA -0.123 4.241 4.350 0.023 0.000 0.270 86 T C 1.676 176.386 174.700 0.016 0.000 1.068 86 T CA 2.009 64.129 62.100 0.034 0.000 1.131 86 T CB -0.792 68.084 68.868 0.013 0.000 0.871 86 T HN 0.533 nan 8.240 nan 0.000 0.479 87 S N -0.204 115.501 115.700 0.009 0.000 2.474 87 S HA -0.010 4.474 4.470 0.023 0.000 0.235 87 S C 1.727 176.363 174.600 0.060 0.000 0.997 87 S CA 1.254 59.452 58.200 -0.004 0.000 0.949 87 S CB -0.193 63.013 63.200 0.008 0.000 0.766 87 S HN 0.742 nan 8.310 nan 0.000 0.517 88 E N -0.005 120.256 120.200 0.101 0.000 2.572 88 E HA 0.242 4.606 4.350 0.023 0.000 0.220 88 E C 1.930 178.647 176.600 0.196 0.000 0.945 88 E CA -0.310 56.182 56.400 0.154 0.000 1.070 88 E CB 0.230 29.998 29.700 0.114 0.000 1.090 88 E HN 0.504 nan 8.360 nan 0.000 0.506 89 R N 0.340 120.952 120.500 0.186 0.000 2.062 89 R HA 0.010 4.364 4.340 0.023 0.000 0.229 89 R C 2.089 178.553 176.300 0.273 0.000 1.128 89 R CA 1.513 57.730 56.100 0.195 0.000 0.960 89 R CB -0.096 30.299 30.300 0.158 0.000 0.855 89 R HN 0.122 nan 8.270 nan 0.000 0.432 90 A N -0.250 122.764 122.820 0.324 0.000 1.930 90 A HA -0.189 4.145 4.320 0.023 0.000 0.217 90 A C 2.030 179.878 177.584 0.440 0.000 1.175 90 A CA 1.513 53.767 52.037 0.362 0.000 0.627 90 A CB -0.885 18.297 19.000 0.303 0.000 0.815 90 A HN 0.607 nan 8.150 nan 0.000 0.443 91 H N -0.760 118.462 119.070 0.254 0.000 2.353 91 H HA -0.097 4.468 4.556 0.014 0.000 0.300 91 H C 2.033 177.538 175.328 0.295 0.000 1.090 91 H CA 1.428 57.622 56.048 0.242 0.000 1.327 91 H CB 0.190 30.054 29.762 0.169 0.000 1.383 91 H HN 0.243 nan 8.280 nan 0.000 0.508 92 V N 0.853 120.914 119.914 0.246 0.000 2.343 92 V HA -0.263 3.871 4.120 0.023 0.000 0.247 92 V C 2.263 178.478 176.094 0.201 0.000 1.051 92 V CA 1.866 64.251 62.300 0.143 0.000 1.036 92 V CB -0.819 31.078 31.823 0.124 0.000 0.654 92 V HN 0.373 nan 8.190 nan 0.000 0.451 93 F N 0.304 120.330 119.950 0.128 0.000 2.065 93 F HA -0.298 4.241 4.527 0.020 0.000 0.298 93 F C 2.342 178.192 175.800 0.083 0.000 1.112 93 F CA 2.219 60.272 58.000 0.088 0.000 1.212 93 F CB -0.745 38.320 39.000 0.108 0.000 0.975 93 F HN 0.305 nan 8.300 nan 0.000 0.476 94 Y N 0.997 121.333 120.300 0.060 0.000 2.114 94 Y HA -0.207 4.357 4.550 0.023 0.000 0.284 94 Y C 2.433 178.329 175.900 -0.006 0.000 1.143 94 Y CA 2.301 60.434 58.100 0.054 0.000 1.135 94 Y CB -0.586 38.092 38.460 0.363 0.000 0.980 94 Y HN 0.010 nan 8.280 nan 0.000 0.499 95 K N -0.559 119.914 120.400 0.122 0.000 2.026 95 K HA -0.236 4.098 4.320 0.023 0.000 0.208 95 K C 2.445 178.964 176.600 -0.136 0.000 1.048 95 K CA 1.437 57.700 56.287 -0.040 0.000 0.929 95 K CB -0.833 31.646 32.500 -0.035 0.000 0.713 95 K HN 0.491 nan 8.250 nan 0.000 0.439 96 c N 1.339 119.859 118.600 -0.134 0.000 2.429 96 c HA -0.083 4.501 4.570 0.023 0.000 0.277 96 c C 2.480 176.414 174.090 -0.261 0.000 1.262 96 c CA 0.610 56.843 56.329 -0.159 0.000 1.733 96 c CB -0.947 41.499 42.510 -0.106 0.000 2.010 96 c HN 0.410 nan 8.230 nan 0.000 0.483 97 L N 0.156 121.109 121.223 -0.450 0.000 2.046 97 L HA -0.117 4.237 4.340 0.023 0.000 0.208 97 L C 2.637 179.293 176.870 -0.357 0.000 1.077 97 L CA 1.472 55.974 54.840 -0.563 0.000 0.747 97 L CB -0.531 40.860 42.059 -1.113 0.000 0.896 97 L HN 0.417 nan 8.230 nan 0.000 0.432 98 L N -0.426 120.613 121.223 -0.307 0.000 2.131 98 L HA -0.222 4.132 4.340 0.023 0.000 0.210 98 L C 2.483 179.256 176.870 -0.162 0.000 1.092 98 L CA 0.994 55.709 54.840 -0.210 0.000 0.759 98 L CB -0.288 41.610 42.059 -0.268 0.000 0.903 98 L HN 0.159 nan 8.230 nan 0.000 0.435 99 K N 0.249 120.558 120.400 -0.152 0.000 2.228 99 K HA -0.018 4.316 4.320 0.023 0.000 0.202 99 K C 1.172 177.712 176.600 -0.100 0.000 1.051 99 K CA 0.365 56.588 56.287 -0.107 0.000 0.960 99 K CB 0.058 32.505 32.500 -0.089 0.000 0.743 99 K HN 0.338 nan 8.250 nan 0.000 0.458 100 S N -1.006 114.620 115.700 -0.122 0.000 2.624 100 S HA 0.001 4.485 4.470 0.023 0.000 0.263 100 S C 1.281 175.825 174.600 -0.093 0.000 1.287 100 S CA 0.038 58.176 58.200 -0.104 0.000 0.990 100 S CB 0.996 64.124 63.200 -0.120 0.000 0.950 100 S HN 0.356 nan 8.310 nan 0.000 0.561 101 T N -2.397 112.109 114.554 -0.079 0.000 3.025 101 T HA -0.065 4.299 4.350 0.023 0.000 0.270 101 T C 1.429 176.095 174.700 -0.056 0.000 1.126 101 T CA 1.489 63.545 62.100 -0.073 0.000 1.105 101 T CB -1.100 67.719 68.868 -0.080 0.000 0.884 101 T HN 0.634 nan 8.240 nan 0.000 0.522 102 T N 1.068 115.596 114.554 -0.043 0.000 3.055 102 T HA 0.205 4.569 4.350 0.023 0.000 0.265 102 T C 2.222 176.901 174.700 -0.034 0.000 1.111 102 T CA 0.619 62.737 62.100 0.030 0.000 1.118 102 T CB -0.711 68.183 68.868 0.044 0.000 0.909 102 T HN 0.620 nan 8.240 nan 0.000 0.501 103 G N 2.226 110.976 108.800 -0.083 0.000 2.574 103 G HA2 -0.353 3.621 3.960 0.023 0.000 0.220 103 G HA3 -0.353 3.621 3.960 0.023 0.000 0.220 103 G C 1.510 176.327 174.900 -0.138 0.000 1.173 103 G CA 1.116 46.158 45.100 -0.097 0.000 0.772 103 G HN 0.422 nan 8.290 nan 0.000 0.585 104 R N -0.274 120.148 120.500 -0.129 0.000 2.133 104 R HA -0.162 4.192 4.340 0.023 0.000 0.245 104 R C 2.537 178.721 176.300 -0.193 0.000 1.137 104 R CA 2.343 58.351 56.100 -0.153 0.000 0.947 104 R CB -0.792 29.445 30.300 -0.104 0.000 0.865 104 R HN 0.396 nan 8.270 nan 0.000 0.437 105 T N 0.543 115.018 114.554 -0.132 0.000 2.978 105 T HA -0.065 4.299 4.350 0.023 0.000 0.262 105 T C 1.236 175.828 174.700 -0.180 0.000 1.063 105 T CA 0.823 62.814 62.100 -0.180 0.000 1.140 105 T CB -0.303 68.485 68.868 -0.133 0.000 0.886 105 T HN 0.254 nan 8.240 nan 0.000 0.470 106 F N 2.737 122.507 119.950 -0.299 0.000 2.120 106 F HA -0.094 4.446 4.527 0.022 0.000 0.300 106 F C 1.970 177.634 175.800 -0.227 0.000 1.095 106 F CA 1.252 59.077 58.000 -0.291 0.000 1.249 106 F CB -0.318 38.492 39.000 -0.318 0.000 0.995 106 F HN -0.002 nan 8.300 nan 0.000 0.480 107 K N 0.135 120.193 120.400 -0.569 0.000 2.097 107 K HA -0.176 4.158 4.320 0.023 0.000 0.206 107 K C 2.036 178.473 176.600 -0.272 0.000 1.049 107 K CA 1.693 57.527 56.287 -0.754 0.000 0.933 107 K CB -0.141 31.794 32.500 -0.941 0.000 0.717 107 K HN 0.315 nan 8.250 nan 0.000 0.442 108 K N 0.418 120.635 120.400 -0.305 0.000 2.025 108 K HA -0.075 4.259 4.320 0.023 0.000 0.207 108 K C 2.076 178.634 176.600 -0.069 0.000 1.049 108 K CA 1.095 57.202 56.287 -0.300 0.000 0.933 108 K CB -0.123 31.898 32.500 -0.798 0.000 0.714 108 K HN -0.090 nan 8.250 nan 0.000 0.438 109 V N 1.191 121.042 119.914 -0.105 0.000 2.343 109 V HA -0.231 3.903 4.120 0.023 0.000 0.247 109 V C 1.984 178.176 176.094 0.164 0.000 1.051 109 V CA 1.568 63.865 62.300 -0.005 0.000 1.036 109 V CB -0.483 31.311 31.823 -0.048 0.000 0.654 109 V HN 0.202 nan 8.190 nan 0.000 0.451 110 F N 1.577 121.486 119.950 -0.068 0.000 2.075 110 F HA -0.176 4.364 4.527 0.021 0.000 0.297 110 F C 2.179 178.087 175.800 0.179 0.000 1.113 110 F CA 2.039 60.104 58.000 0.109 0.000 1.218 110 F CB -0.484 38.395 39.000 -0.202 0.000 0.984 110 F HN 0.217 nan 8.300 nan 0.000 0.472 111 D N 0.514 121.250 120.400 0.560 0.000 2.116 111 D HA -0.214 4.440 4.640 0.023 0.000 0.193 111 D C 2.514 179.079 176.300 0.441 0.000 0.998 111 D CA 1.695 56.012 54.000 0.528 0.000 0.836 111 D CB -0.687 40.499 40.800 0.643 0.000 0.951 111 D HN 0.310 nan 8.370 nan 0.000 0.449 112 L N -0.291 121.079 121.223 0.244 0.000 2.017 112 L HA -0.197 4.157 4.340 0.023 0.000 0.208 112 L C 2.386 179.264 176.870 0.013 0.000 1.073 112 L CA 0.896 55.703 54.840 -0.054 0.000 0.745 112 L CB -0.296 41.621 42.059 -0.236 0.000 0.894 112 L HN 0.075 nan 8.230 nan 0.000 0.432 113 M N -0.112 119.507 119.600 0.031 0.000 2.159 113 M HA -0.224 4.270 4.480 0.023 0.000 0.263 113 M C 2.099 178.329 176.300 -0.118 0.000 1.063 113 M CA 1.699 56.965 55.300 -0.057 0.000 1.110 113 M CB -0.424 32.119 32.600 -0.095 0.000 1.374 113 M HN 0.171 nan 8.290 nan 0.000 0.411 114 E N -0.278 119.865 120.200 -0.095 0.000 2.038 114 E HA -0.205 4.159 4.350 0.023 0.000 0.195 114 E C 1.891 178.424 176.600 -0.112 0.000 1.000 114 E CA 1.600 57.927 56.400 -0.121 0.000 0.803 114 E CB -0.232 29.449 29.700 -0.031 0.000 0.750 114 E HN 0.578 nan 8.360 nan 0.000 0.448 115 L N 0.165 121.347 121.223 -0.068 0.000 2.240 115 L HA -0.088 4.266 4.340 0.023 0.000 0.211 115 L C 2.501 179.351 176.870 -0.033 0.000 1.106 115 L CA 0.729 55.506 54.840 -0.105 0.000 0.793 115 L CB -0.227 41.821 42.059 -0.019 0.000 0.927 115 L HN 0.062 nan 8.230 nan 0.000 0.446 116 K N 0.460 120.850 120.400 -0.017 0.000 2.026 116 K HA -0.142 4.192 4.320 0.023 0.000 0.208 116 K C 2.090 178.668 176.600 -0.037 0.000 1.048 116 K CA 1.200 57.472 56.287 -0.024 0.000 0.929 116 K CB 0.007 32.486 32.500 -0.035 0.000 0.713 116 K HN 0.198 nan 8.250 nan 0.000 0.439 117 K N 0.206 120.566 120.400 -0.065 0.000 2.211 117 K HA -0.060 4.274 4.320 0.023 0.000 0.203 117 K C 1.885 178.460 176.600 -0.042 0.000 1.050 117 K CA 1.069 57.315 56.287 -0.069 0.000 0.945 117 K CB 0.030 32.462 32.500 -0.113 0.000 0.732 117 K HN 0.115 nan 8.250 nan 0.000 0.451 118 A N 0.571 123.369 122.820 -0.037 0.000 2.208 118 A HA 0.170 4.504 4.320 0.023 0.000 0.209 118 A C 1.379 178.974 177.584 0.019 0.000 1.161 118 A CA 0.847 52.886 52.037 0.002 0.000 0.782 118 A CB -0.257 18.747 19.000 0.006 0.000 0.816 118 A HN 0.397 nan 8.150 nan 0.000 0.477 119 G N -0.695 108.107 108.800 0.004 0.000 2.147 119 G HA2 -0.248 3.726 3.960 0.023 0.000 0.244 119 G HA3 -0.248 3.726 3.960 0.023 0.000 0.244 119 G C 0.864 175.780 174.900 0.027 0.000 1.005 119 G CA 0.670 45.780 45.100 0.016 0.000 0.713 119 G HN 0.349 nan 8.290 nan 0.000 0.515 120 K N -0.707 119.706 120.400 0.022 0.000 2.308 120 K HA 0.360 4.694 4.320 0.023 0.000 0.197 120 K C 1.260 177.883 176.600 0.039 0.000 1.049 120 K CA 1.359 57.666 56.287 0.033 0.000 0.991 120 K CB 0.484 32.986 32.500 0.004 0.000 0.836 120 K HN 1.171 nan 8.250 nan 0.000 0.500 121 V N -0.730 119.210 119.914 0.043 0.000 3.078 121 V HA 0.578 4.712 4.120 0.023 0.000 0.311 121 V C -2.864 173.242 176.094 0.019 0.000 1.138 121 V CA -2.619 59.711 62.300 0.049 0.000 1.007 121 V CB 2.218 34.111 31.823 0.117 0.000 1.045 121 V HN -0.162 nan 8.190 nan 0.000 0.432 122 P HA 0.229 nan 4.420 nan 0.000 0.272 122 P C 0.202 177.517 177.300 0.024 0.000 1.240 122 P CA -0.047 63.078 63.100 0.041 0.000 0.791 122 P CB 0.666 32.426 31.700 0.100 0.000 0.978 123 Q N 0.688 120.551 119.800 0.106 0.000 2.226 123 Q HA -0.156 4.198 4.340 0.023 0.000 0.204 123 Q C 1.617 177.671 176.000 0.090 0.000 0.975 123 Q CA 1.592 57.439 55.803 0.074 0.000 0.866 123 Q CB -0.681 28.100 28.738 0.072 0.000 0.915 123 Q HN 0.684 nan 8.270 nan 0.000 0.440 124 H N -1.048 118.009 119.070 -0.023 0.000 2.529 124 H HA 0.199 4.769 4.556 0.023 0.000 0.277 124 H C 0.096 175.399 175.328 -0.042 0.000 1.004 124 H CA -0.378 55.654 56.048 -0.027 0.000 1.167 124 H CB -0.127 29.626 29.762 -0.016 0.000 1.445 124 H HN -0.008 nan 8.280 nan 0.000 0.554 125 Q N 2.380 121.941 119.800 -0.399 0.000 2.304 125 Q HA 0.004 4.358 4.340 0.023 0.000 0.315 125 Q C -0.232 175.600 176.000 -0.280 0.000 1.075 125 Q CA 0.380 55.963 55.803 -0.368 0.000 0.988 125 Q CB 0.459 29.038 28.738 -0.265 0.000 1.146 125 Q HN 0.451 nan 8.270 nan 0.000 0.383 126 R N 2.826 123.186 120.500 -0.233 0.000 2.700 126 R HA 0.226 4.580 4.340 0.023 0.000 0.253 126 R C -0.772 175.414 176.300 -0.189 0.000 1.091 126 R CA -0.908 55.098 56.100 -0.157 0.000 1.104 126 R CB 0.638 30.897 30.300 -0.068 0.000 1.202 126 R HN 0.669 nan 8.270 nan 0.000 0.532 127 Y N 2.127 122.302 120.300 -0.208 0.000 2.568 127 Y HA 0.051 4.615 4.550 0.023 0.000 0.338 127 Y C -0.062 175.842 175.900 0.007 0.000 1.245 127 Y CA -0.020 57.992 58.100 -0.147 0.000 1.667 127 Y CB -0.334 38.065 38.460 -0.101 0.000 1.568 127 Y HN 0.519 nan 8.280 nan 0.000 0.471 128 T N -0.703 113.770 114.554 -0.134 0.000 2.937 128 T HA 0.626 4.990 4.350 0.023 0.000 0.283 128 T C 1.349 175.988 174.700 -0.101 0.000 1.012 128 T CA -0.373 61.692 62.100 -0.058 0.000 0.997 128 T CB 1.461 70.317 68.868 -0.020 0.000 1.136 128 T HN 0.411 nan 8.240 nan 0.000 0.551 129 A N -0.164 122.627 122.820 -0.048 0.000 1.902 129 A HA -0.080 4.254 4.320 0.023 0.000 0.217 129 A C 2.256 179.804 177.584 -0.060 0.000 1.181 129 A CA 1.899 53.906 52.037 -0.051 0.000 0.623 129 A CB -1.216 17.772 19.000 -0.020 0.000 0.818 129 A HN 1.020 nan 8.150 nan 0.000 0.443 130 E N -1.149 119.031 120.200 -0.034 0.000 2.049 130 E HA -0.249 4.115 4.350 0.023 0.000 0.198 130 E C 1.822 178.392 176.600 -0.050 0.000 1.007 130 E CA 1.658 58.039 56.400 -0.031 0.000 0.809 130 E CB -0.306 29.391 29.700 -0.005 0.000 0.749 130 E HN 0.595 nan 8.360 nan 0.000 0.450 131 F N 1.053 120.897 119.950 -0.177 0.000 2.126 131 F HA -0.234 4.306 4.527 0.023 0.000 0.299 131 F C 2.143 177.801 175.800 -0.237 0.000 1.096 131 F CA 1.372 59.244 58.000 -0.214 0.000 1.255 131 F CB -0.378 38.455 39.000 -0.279 0.000 0.997 131 F HN -0.119 nan 8.300 nan 0.000 0.479 132 V N 0.250 119.970 119.914 -0.322 0.000 2.282 132 V HA -0.372 3.762 4.120 0.023 0.000 0.249 132 V C 2.394 178.339 176.094 -0.249 0.000 1.057 132 V CA 2.293 64.409 62.300 -0.307 0.000 1.032 132 V CB -0.908 30.809 31.823 -0.177 0.000 0.645 132 V HN 0.380 nan 8.190 nan 0.000 0.447 133 Q N -0.086 119.605 119.800 -0.183 0.000 2.084 133 Q HA -0.140 4.214 4.340 0.023 0.000 0.202 133 Q C 1.935 177.839 176.000 -0.159 0.000 0.978 133 Q CA 1.881 57.605 55.803 -0.131 0.000 0.844 133 Q CB -0.449 28.238 28.738 -0.084 0.000 0.898 133 Q HN 0.671 nan 8.270 nan 0.000 0.426 134 I N -0.449 119.980 120.570 -0.236 0.000 2.226 134 I HA -0.288 3.896 4.170 0.023 0.000 0.245 134 I C 2.214 178.170 176.117 -0.267 0.000 1.100 134 I CA 1.224 62.386 61.300 -0.230 0.000 1.374 134 I CB -0.238 37.608 38.000 -0.255 0.000 1.057 134 I HN 0.329 nan 8.210 nan 0.000 0.413 135 M N 0.998 120.303 119.600 -0.492 0.000 2.117 135 M HA -0.209 4.285 4.480 0.023 0.000 0.262 135 M C 2.098 178.348 176.300 -0.082 0.000 1.065 135 M CA 1.944 57.040 55.300 -0.340 0.000 1.114 135 M CB -0.274 32.052 32.600 -0.457 0.000 1.361 135 M HN -0.081 nan 8.290 nan 0.000 0.408 136 K N -0.155 120.189 120.400 -0.092 0.000 2.057 136 K HA -0.161 4.173 4.320 0.023 0.000 0.207 136 K C 1.554 178.149 176.600 -0.007 0.000 1.049 136 K CA 1.628 57.897 56.287 -0.030 0.000 0.931 136 K CB -0.275 32.202 32.500 -0.038 0.000 0.714 136 K HN 0.384 nan 8.250 nan 0.000 0.440 137 D N -0.324 120.067 120.400 -0.014 0.000 2.149 137 D HA -0.147 4.507 4.640 0.023 0.000 0.201 137 D C 1.659 177.970 176.300 0.019 0.000 0.972 137 D CA 0.839 54.837 54.000 -0.004 0.000 0.835 137 D CB -0.307 40.486 40.800 -0.011 0.000 0.966 137 D HN 0.168 nan 8.370 nan 0.000 0.476 138 Y N 1.885 122.141 120.300 -0.074 0.000 2.114 138 Y HA -0.250 4.313 4.550 0.022 0.000 0.282 138 Y C 1.762 177.640 175.900 -0.037 0.000 1.165 138 Y CA 1.800 59.867 58.100 -0.055 0.000 1.148 138 Y CB -0.001 38.419 38.460 -0.067 0.000 0.972 138 Y HN -0.145 nan 8.280 nan 0.000 0.504 139 D N -0.033 120.435 120.400 0.114 0.000 2.144 139 D HA -0.183 4.471 4.640 0.023 0.000 0.199 139 D C 2.069 178.347 176.300 -0.037 0.000 0.984 139 D CA 1.323 55.346 54.000 0.038 0.000 0.834 139 D CB -0.302 40.536 40.800 0.064 0.000 0.955 139 D HN 0.358 nan 8.370 nan 0.000 0.465 140 K N 0.591 120.971 120.400 -0.034 0.000 2.097 140 K HA -0.066 4.268 4.320 0.023 0.000 0.206 140 K C 1.913 178.471 176.600 -0.069 0.000 1.049 140 K CA 1.074 57.336 56.287 -0.042 0.000 0.933 140 K CB -0.016 32.466 32.500 -0.030 0.000 0.717 140 K HN 0.004 nan 8.250 nan 0.000 0.442 141 A N 0.883 123.638 122.820 -0.108 0.000 2.070 141 A HA -0.087 4.247 4.320 0.023 0.000 0.220 141 A C 1.748 179.247 177.584 -0.142 0.000 1.159 141 A CA 1.057 53.013 52.037 -0.134 0.000 0.656 141 A CB -0.291 18.597 19.000 -0.187 0.000 0.800 141 A HN 0.329 nan 8.150 nan 0.000 0.453 142 L N -1.652 119.483 121.223 -0.147 0.000 2.628 142 L HA 0.146 4.500 4.340 0.023 0.000 0.229 142 L C 0.711 177.542 176.870 -0.066 0.000 1.137 142 L CA 0.172 54.944 54.840 -0.114 0.000 0.909 142 L CB -0.109 41.880 42.059 -0.117 0.000 1.137 142 L HN 0.463 nan 8.230 nan 0.000 0.470 143 N N -1.261 117.405 118.700 -0.056 0.000 2.926 143 N HA -0.152 4.602 4.740 0.023 0.000 0.249 143 N C -0.657 174.837 175.510 -0.026 0.000 1.100 143 N CA 0.506 53.534 53.050 -0.037 0.000 0.777 143 N CB -1.404 37.063 38.487 -0.034 0.000 1.112 143 N HN 0.277 nan 8.380 nan 0.000 0.552 144 c N 0.000 118.585 118.600 -0.024 0.000 2.653 144 c HA 0.000 4.584 4.570 0.023 0.000 0.325 144 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 144 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 144 c HN 0.000 nan 8.230 nan 0.000 0.568