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 3lyx_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVDILKQRAK AFDYVFDAIV VTDLQGFIID WNKGSETLYG YSKEQAIGQP DATA SEQUENCE VNMLHVPGDT EHITSEVISA VENQGKWTGE IRMLHKDGHI GWIESMCVPI DATA SEQUENCE YGENYQMVGA LGINRDITKR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.009 0.000 1.280 2 N CA 0.000 53.056 53.050 0.010 0.000 0.885 2 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 V N 1.733 121.652 119.914 0.008 0.000 2.469 3 V HA -0.201 3.920 4.120 0.001 0.000 0.251 3 V C 1.357 177.456 176.094 0.010 0.000 1.064 3 V CA 2.116 64.420 62.300 0.007 0.000 1.066 3 V CB -0.422 31.404 31.823 0.005 0.000 0.667 3 V HN 0.351 nan 8.190 nan 0.000 0.461 4 D N -0.005 120.402 120.400 0.011 0.000 2.144 4 D HA -0.140 4.501 4.640 0.001 0.000 0.199 4 D C 2.019 178.329 176.300 0.017 0.000 0.984 4 D CA 1.316 55.325 54.000 0.014 0.000 0.834 4 D CB -0.085 40.722 40.800 0.013 0.000 0.955 4 D HN 0.397 nan 8.370 nan 0.000 0.465 5 I N 1.042 121.621 120.570 0.016 0.000 2.179 5 I HA -0.213 3.958 4.170 0.001 0.000 0.242 5 I C 2.593 178.723 176.117 0.021 0.000 1.088 5 I CA 0.732 62.044 61.300 0.019 0.000 1.357 5 I CB -0.405 37.605 38.000 0.017 0.000 1.051 5 I HN -0.034 nan 8.210 nan 0.000 0.409 6 L N -0.024 121.208 121.223 0.016 0.000 2.042 6 L HA -0.221 4.119 4.340 0.001 0.000 0.210 6 L C 2.612 179.492 176.870 0.017 0.000 1.076 6 L CA 1.212 56.059 54.840 0.013 0.000 0.749 6 L CB -0.680 41.381 42.059 0.003 0.000 0.893 6 L HN 0.211 nan 8.230 nan 0.000 0.432 7 K N 0.490 120.901 120.400 0.018 0.000 2.002 7 K HA -0.220 4.101 4.320 0.001 0.000 0.209 7 K C 2.022 178.648 176.600 0.043 0.000 1.048 7 K CA 1.868 58.171 56.287 0.026 0.000 0.930 7 K CB -0.628 31.886 32.500 0.024 0.000 0.714 7 K HN 0.573 nan 8.250 nan 0.000 0.438 8 Q N 0.458 120.282 119.800 0.041 0.000 2.170 8 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 8 Q C 2.002 178.041 176.000 0.065 0.000 0.976 8 Q CA 1.121 56.954 55.803 0.050 0.000 0.858 8 Q CB -0.269 28.491 28.738 0.036 0.000 0.907 8 Q HN 0.199 nan 8.270 nan 0.000 0.433 9 R N 0.540 121.074 120.500 0.057 0.000 2.090 9 R HA 0.033 4.374 4.340 0.001 0.000 0.228 9 R C 2.391 178.746 176.300 0.093 0.000 1.110 9 R CA 1.083 57.225 56.100 0.069 0.000 0.973 9 R CB -0.305 30.026 30.300 0.052 0.000 0.869 9 R HN 0.391 nan 8.270 nan 0.000 0.440 10 A N 1.539 124.401 122.820 0.070 0.000 1.969 10 A HA -0.183 4.137 4.320 0.001 0.000 0.218 10 A C 2.036 179.709 177.584 0.149 0.000 1.169 10 A CA 1.375 53.451 52.037 0.064 0.000 0.635 10 A CB -0.230 18.765 19.000 -0.009 0.000 0.810 10 A HN 0.098 nan 8.150 nan 0.000 0.445 11 K N 0.671 121.161 120.400 0.150 0.000 2.074 11 K HA -0.106 4.215 4.320 0.001 0.000 0.209 11 K C 1.853 178.655 176.600 0.336 0.000 1.048 11 K CA 1.848 58.269 56.287 0.222 0.000 0.926 11 K CB -0.596 32.008 32.500 0.173 0.000 0.713 11 K HN 0.324 nan 8.250 nan 0.000 0.444 12 A N -0.109 122.873 122.820 0.270 0.000 2.019 12 A HA -0.108 4.213 4.320 0.001 0.000 0.219 12 A C 1.987 179.737 177.584 0.276 0.000 1.164 12 A CA 1.299 53.507 52.037 0.285 0.000 0.644 12 A CB -0.894 18.214 19.000 0.180 0.000 0.805 12 A HN 0.489 nan 8.150 nan 0.000 0.449 13 F N 1.355 121.357 119.950 0.086 0.000 2.039 13 F HA -0.276 4.251 4.527 0.000 0.000 0.296 13 F C 1.347 177.125 175.800 -0.037 0.000 1.119 13 F CA 2.552 60.565 58.000 0.022 0.000 1.211 13 F CB -0.155 38.852 39.000 0.012 0.000 0.956 13 F HN 0.265 nan 8.300 nan 0.000 0.496 14 D N -1.893 118.466 120.400 -0.069 0.000 2.319 14 D HA -0.036 4.604 4.640 0.001 0.000 0.230 14 D C 0.886 176.887 176.300 -0.499 0.000 1.094 14 D CA 0.499 54.284 54.000 -0.358 0.000 0.856 14 D CB -0.114 40.493 40.800 -0.322 0.000 0.915 14 D HN 0.405 nan 8.370 nan 0.000 0.517 15 Y N -0.512 119.783 120.300 -0.008 0.000 2.430 15 Y HA 0.062 4.612 4.550 0.002 0.000 0.254 15 Y C 1.155 177.063 175.900 0.013 0.000 1.088 15 Y CA -0.418 57.689 58.100 0.012 0.000 1.267 15 Y CB 0.179 38.659 38.460 0.034 0.000 1.204 15 Y HN -0.217 nan 8.280 nan 0.000 0.515 16 V N -1.659 118.318 119.914 0.105 0.000 3.051 16 V HA 0.019 4.140 4.120 0.001 0.000 0.306 16 V C 1.037 177.181 176.094 0.083 0.000 1.083 16 V CA -0.520 61.832 62.300 0.087 0.000 1.104 16 V CB 0.631 32.476 31.823 0.036 0.000 1.027 16 V HN 0.222 nan 8.190 nan 0.000 0.483 17 F N 0.835 120.762 119.950 -0.038 0.000 2.512 17 F HA 0.240 4.768 4.527 0.001 0.000 0.296 17 F C 0.992 176.739 175.800 -0.087 0.000 1.110 17 F CA -0.295 57.672 58.000 -0.055 0.000 1.446 17 F CB -0.369 38.611 39.000 -0.032 0.000 1.092 17 F HN 0.719 nan 8.300 nan 0.000 0.554 18 D N 1.290 121.603 120.400 -0.145 0.000 2.455 18 D HA 0.297 4.938 4.640 0.001 0.000 0.241 18 D C -0.034 176.070 176.300 -0.327 0.000 1.138 18 D CA 0.617 54.474 54.000 -0.238 0.000 0.877 18 D CB 0.781 41.524 40.800 -0.095 0.000 1.187 18 D HN 0.259 nan 8.370 nan 0.000 0.451 19 A N 3.495 126.099 122.820 -0.360 0.000 2.279 19 A HA 0.327 4.648 4.320 0.001 0.000 0.306 19 A C -0.398 177.031 177.584 -0.258 0.000 1.300 19 A CA -0.626 51.181 52.037 -0.383 0.000 0.925 19 A CB 0.023 18.776 19.000 -0.410 0.000 1.152 19 A HN 0.436 nan 8.150 nan 0.000 0.544 20 I N 3.451 123.833 120.570 -0.315 0.000 2.353 20 I HA 0.342 4.513 4.170 0.001 0.000 0.293 20 I C -0.330 175.728 176.117 -0.099 0.000 0.992 20 I CA -0.443 60.770 61.300 -0.146 0.000 1.268 20 I CB 1.178 39.117 38.000 -0.100 0.000 1.387 20 I HN 0.263 nan 8.210 nan 0.000 0.478 21 V N 7.238 127.173 119.914 0.034 0.000 2.447 21 V HA 0.349 4.470 4.120 0.001 0.000 0.292 21 V C -0.074 176.102 176.094 0.137 0.000 1.021 21 V CA -0.693 61.676 62.300 0.116 0.000 0.850 21 V CB 2.201 34.082 31.823 0.096 0.000 1.005 21 V HN 0.422 nan 8.190 nan 0.000 0.426 22 V N 4.549 124.569 119.914 0.175 0.000 2.427 22 V HA 0.704 4.825 4.120 0.001 0.000 0.286 22 V C 0.518 176.660 176.094 0.080 0.000 1.034 22 V CA -0.183 62.187 62.300 0.116 0.000 0.893 22 V CB 1.772 33.662 31.823 0.112 0.000 0.982 22 V HN 1.013 nan 8.190 nan 0.000 0.452 23 T N 0.217 114.792 114.554 0.036 0.000 2.916 23 T HA 0.677 5.028 4.350 0.001 0.000 0.292 23 T C -0.671 174.030 174.700 0.003 0.000 1.064 23 T CA -0.911 61.196 62.100 0.011 0.000 1.011 23 T CB 2.078 70.923 68.868 -0.038 0.000 1.152 23 T HN 0.670 nan 8.240 nan 0.000 0.510 24 D N 0.347 120.760 120.400 0.022 0.000 2.506 24 D HA 0.257 4.897 4.640 0.001 0.000 0.272 24 D C 1.496 177.794 176.300 -0.003 0.000 1.214 24 D CA -1.138 52.873 54.000 0.019 0.000 1.067 24 D CB 0.162 40.997 40.800 0.058 0.000 1.117 24 D HN 0.442 nan 8.370 nan 0.000 0.578 25 L N -1.233 119.985 121.223 -0.008 0.000 2.261 25 L HA -0.178 4.163 4.340 0.001 0.000 0.216 25 L C 1.671 178.533 176.870 -0.013 0.000 1.114 25 L CA 1.303 56.128 54.840 -0.026 0.000 0.777 25 L CB -0.483 41.562 42.059 -0.024 0.000 0.910 25 L HN 0.398 nan 8.230 nan 0.000 0.440 26 Q N -0.667 119.157 119.800 0.040 0.000 2.188 26 Q HA 0.190 4.531 4.340 0.001 0.000 0.212 26 Q C 1.106 177.013 176.000 -0.155 0.000 0.846 26 Q CA 0.456 56.282 55.803 0.038 0.000 0.989 26 Q CB 1.025 29.902 28.738 0.232 0.000 1.114 26 Q HN 0.488 nan 8.270 nan 0.000 0.488 27 G N 1.182 109.882 108.800 -0.166 0.000 2.143 27 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 27 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 27 G C -0.306 174.314 174.900 -0.465 0.000 0.991 27 G CA -0.157 44.758 45.100 -0.308 0.000 0.689 27 G HN 0.284 nan 8.290 nan 0.000 0.522 28 F N 0.429 120.323 119.950 -0.094 0.000 2.408 28 F HA 0.570 5.098 4.527 0.001 0.000 0.344 28 F C 1.324 177.070 175.800 -0.091 0.000 1.112 28 F CA -1.169 56.767 58.000 -0.107 0.000 1.096 28 F CB 0.913 39.855 39.000 -0.096 0.000 1.129 28 F HN -0.001 nan 8.300 nan 0.000 0.486 29 I N 5.433 126.020 120.570 0.028 0.000 2.668 29 I HA -0.025 4.145 4.170 0.001 0.000 0.285 29 I C 1.210 177.355 176.117 0.047 0.000 1.168 29 I CA 0.547 61.859 61.300 0.020 0.000 1.424 29 I CB 0.443 38.413 38.000 -0.049 0.000 1.377 29 I HN 0.678 nan 8.210 nan 0.000 0.560 30 I N 0.491 121.101 120.570 0.068 0.000 4.139 30 I HA 0.426 4.597 4.170 0.001 0.000 0.320 30 I C 0.089 176.252 176.117 0.077 0.000 1.290 30 I CA 0.227 61.557 61.300 0.051 0.000 1.253 30 I CB 0.529 38.548 38.000 0.032 0.000 1.122 30 I HN 0.394 nan 8.210 nan 0.000 0.421 31 D N 0.054 120.544 120.400 0.150 0.000 2.753 31 D HA 0.335 4.975 4.640 0.001 0.000 0.224 31 D C -2.451 174.118 176.300 0.449 0.000 1.213 31 D CA -0.172 53.972 54.000 0.241 0.000 0.833 31 D CB 2.986 43.864 40.800 0.129 0.000 1.607 31 D HN 0.217 nan 8.370 nan 0.000 0.463 32 W N 4.603 126.063 121.300 0.266 0.000 3.405 32 W HA 0.252 4.913 4.660 0.002 0.000 0.329 32 W C -1.357 175.232 176.519 0.117 0.000 1.142 32 W CA -0.593 56.848 57.345 0.160 0.000 1.235 32 W CB 1.396 30.896 29.460 0.067 0.000 1.341 32 W HN 0.443 nan 8.180 nan 0.000 0.481 33 N N 3.536 122.005 118.700 -0.385 0.000 2.502 33 N HA 0.300 5.040 4.740 0.001 0.000 0.280 33 N C 0.747 175.988 175.510 -0.448 0.000 1.223 33 N CA -0.289 52.374 53.050 -0.644 0.000 0.966 33 N CB 0.752 38.351 38.487 -1.480 0.000 1.203 33 N HN 0.259 nan 8.380 nan 0.000 0.565 34 K N -0.101 120.107 120.400 -0.321 0.000 2.103 34 K HA -0.067 4.254 4.320 0.001 0.000 0.207 34 K C 1.818 178.274 176.600 -0.240 0.000 1.048 34 K CA 1.588 57.763 56.287 -0.188 0.000 0.930 34 K CB -1.148 31.264 32.500 -0.147 0.000 0.716 34 K HN 0.821 nan 8.250 nan 0.000 0.444 35 G N 0.990 109.588 108.800 -0.337 0.000 2.469 35 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 35 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 35 G C 1.706 176.338 174.900 -0.446 0.000 1.150 35 G CA 1.142 46.024 45.100 -0.364 0.000 0.763 35 G HN 0.282 nan 8.290 nan 0.000 0.561 36 S N -0.002 115.322 115.700 -0.626 0.000 2.406 36 S HA -0.051 4.420 4.470 0.001 0.000 0.228 36 S C 2.092 176.453 174.600 -0.399 0.000 1.020 36 S CA 1.290 59.009 58.200 -0.801 0.000 0.965 36 S CB -0.100 62.001 63.200 -1.832 0.000 0.798 36 S HN 0.717 nan 8.310 nan 0.000 0.488 37 E N 1.079 121.168 120.200 -0.185 0.000 2.077 37 E HA -0.159 4.192 4.350 0.001 0.000 0.193 37 E C 1.716 178.387 176.600 0.118 0.000 0.989 37 E CA 1.613 58.172 56.400 0.265 0.000 0.800 37 E CB -0.212 29.648 29.700 0.267 0.000 0.746 37 E HN 0.369 nan 8.360 nan 0.000 0.452 38 T N 1.181 115.731 114.554 -0.007 0.000 2.746 38 T HA -0.142 4.209 4.350 0.001 0.000 0.267 38 T C 1.726 176.416 174.700 -0.017 0.000 1.039 38 T CA 1.209 63.314 62.100 0.008 0.000 1.142 38 T CB -0.218 68.643 68.868 -0.013 0.000 0.866 38 T HN 0.139 nan 8.240 nan 0.000 0.444 39 L N -0.204 120.909 121.223 -0.182 0.000 2.068 39 L HA 0.083 4.424 4.340 0.001 0.000 0.204 39 L C 1.865 178.591 176.870 -0.239 0.000 1.076 39 L CA 1.711 56.368 54.840 -0.305 0.000 0.753 39 L CB -0.540 41.124 42.059 -0.658 0.000 0.910 39 L HN 0.222 nan 8.230 nan 0.000 0.439 40 Y N -0.495 119.810 120.300 0.009 0.000 2.490 40 Y HA 0.360 4.911 4.550 0.001 0.000 0.285 40 Y C 2.043 177.624 175.900 -0.533 0.000 1.117 40 Y CA 0.498 58.579 58.100 -0.031 0.000 1.262 40 Y CB -0.081 38.594 38.460 0.359 0.000 1.043 40 Y HN 0.297 nan 8.280 nan 0.000 0.553 41 G N -1.569 107.144 108.800 -0.146 0.000 2.232 41 G HA2 -0.271 3.690 3.960 0.001 0.000 0.226 41 G HA3 -0.271 3.690 3.960 0.001 0.000 0.226 41 G C -0.158 174.644 174.900 -0.163 0.000 0.996 41 G CA -0.302 44.604 45.100 -0.324 0.000 0.626 41 G HN 0.268 nan 8.290 nan 0.000 0.509 42 Y N 2.382 122.772 120.300 0.150 0.000 2.320 42 Y HA 0.582 5.132 4.550 0.001 0.000 0.324 42 Y C 1.180 177.193 175.900 0.188 0.000 1.190 42 Y CA -0.123 58.009 58.100 0.054 0.000 1.215 42 Y CB 1.421 39.755 38.460 -0.210 0.000 1.221 42 Y HN 0.357 nan 8.280 nan 0.000 0.486 43 S N 1.285 117.106 115.700 0.203 0.000 2.707 43 S HA 0.310 4.780 4.470 0.001 0.000 0.276 43 S C 0.835 175.431 174.600 -0.007 0.000 1.179 43 S CA -0.899 57.416 58.200 0.192 0.000 0.992 43 S CB 1.307 64.574 63.200 0.111 0.000 1.030 43 S HN 0.739 nan 8.310 nan 0.000 0.554 44 K N 0.600 121.064 120.400 0.107 0.000 2.074 44 K HA -0.176 4.145 4.320 0.001 0.000 0.209 44 K C 1.876 178.403 176.600 -0.121 0.000 1.048 44 K CA 1.982 58.274 56.287 0.009 0.000 0.926 44 K CB -0.378 32.218 32.500 0.159 0.000 0.713 44 K HN 0.617 nan 8.250 nan 0.000 0.444 45 E N 0.987 121.151 120.200 -0.059 0.000 2.153 45 E HA -0.171 4.180 4.350 0.001 0.000 0.194 45 E C 1.803 178.329 176.600 -0.124 0.000 0.988 45 E CA 1.238 57.597 56.400 -0.069 0.000 0.811 45 E CB -0.014 29.670 29.700 -0.027 0.000 0.746 45 E HN 0.354 nan 8.360 nan 0.000 0.466 46 Q N -0.972 118.735 119.800 -0.154 0.000 2.398 46 Q HA 0.230 4.570 4.340 0.001 0.000 0.204 46 Q C 1.692 177.441 176.000 -0.419 0.000 0.932 46 Q CA 0.765 56.458 55.803 -0.183 0.000 0.916 46 Q CB 0.457 29.187 28.738 -0.015 0.000 1.024 46 Q HN 0.267 nan 8.270 nan 0.000 0.504 47 A N 0.722 123.164 122.820 -0.630 0.000 1.920 47 A HA 0.160 4.481 4.320 0.001 0.000 0.209 47 A C 0.957 178.215 177.584 -0.543 0.000 1.229 47 A CA -0.186 51.285 52.037 -0.944 0.000 0.671 47 A CB 0.061 17.825 19.000 -2.060 0.000 0.886 47 A HN 0.181 nan 8.150 nan 0.000 0.461 48 I N 0.687 121.046 120.570 -0.352 0.000 2.741 48 I HA 0.241 4.412 4.170 0.001 0.000 0.288 48 I C 1.540 177.581 176.117 -0.128 0.000 1.192 48 I CA 1.375 62.581 61.300 -0.157 0.000 1.426 48 I CB 0.223 38.180 38.000 -0.071 0.000 1.367 48 I HN 0.590 nan 8.210 nan 0.000 0.563 49 G N 3.878 112.638 108.800 -0.067 0.000 2.195 49 G HA2 -0.186 3.775 3.960 0.001 0.000 0.246 49 G HA3 -0.186 3.775 3.960 0.001 0.000 0.246 49 G C 0.200 175.108 174.900 0.014 0.000 0.984 49 G CA -0.459 44.613 45.100 -0.047 0.000 0.633 49 G HN 0.526 nan 8.290 nan 0.000 0.525 50 Q N 0.865 120.644 119.800 -0.035 0.000 2.205 50 Q HA 0.506 4.847 4.340 0.001 0.000 0.249 50 Q C -2.388 173.613 176.000 0.002 0.000 0.948 50 Q CA -2.012 53.768 55.803 -0.038 0.000 0.895 50 Q CB 1.551 30.129 28.738 -0.267 0.000 1.249 50 Q HN 0.335 nan 8.270 nan 0.000 0.458 51 P HA 0.010 nan 4.420 nan 0.000 0.276 51 P C 0.689 177.728 177.300 -0.434 0.000 1.230 51 P CA -0.049 62.748 63.100 -0.504 0.000 0.776 51 P CB 1.055 32.469 31.700 -0.477 0.000 0.888 52 V N 3.442 123.081 119.914 -0.458 0.000 2.720 52 V HA -0.249 3.872 4.120 0.001 0.000 0.256 52 V C 1.863 177.603 176.094 -0.589 0.000 1.082 52 V CA 2.394 64.438 62.300 -0.427 0.000 1.101 52 V CB -1.409 30.216 31.823 -0.330 0.000 0.693 52 V HN 0.619 nan 8.190 nan 0.000 0.479 53 N N 0.831 119.189 118.700 -0.571 0.000 2.550 53 N HA -0.189 4.552 4.740 0.001 0.000 0.186 53 N C 1.627 176.876 175.510 -0.435 0.000 1.110 53 N CA 1.676 54.339 53.050 -0.646 0.000 0.912 53 N CB -0.911 37.406 38.487 -0.284 0.000 0.968 53 N HN 0.698 nan 8.380 nan 0.000 0.448 54 M N -0.951 118.422 119.600 -0.378 0.000 2.549 54 M HA 0.086 4.566 4.480 0.001 0.000 0.260 54 M C 0.657 176.821 176.300 -0.226 0.000 1.076 54 M CA 1.259 56.397 55.300 -0.270 0.000 1.090 54 M CB -0.106 32.303 32.600 -0.319 0.000 1.418 54 M HN 0.098 nan 8.290 nan 0.000 0.486 55 L N -0.523 120.503 121.223 -0.329 0.000 2.567 55 L HA 0.225 4.566 4.340 0.001 0.000 0.225 55 L C 0.501 177.358 176.870 -0.021 0.000 1.119 55 L CA -0.174 54.547 54.840 -0.199 0.000 0.871 55 L CB -0.644 41.168 42.059 -0.411 0.000 1.036 55 L HN 0.387 nan 8.230 nan 0.000 0.459 56 H N -0.995 118.032 119.070 -0.072 0.000 2.495 56 H HA 0.306 4.863 4.556 0.001 0.000 0.350 56 H C -0.319 174.976 175.328 -0.054 0.000 1.202 56 H CA -1.192 54.819 56.048 -0.062 0.000 1.322 56 H CB 1.780 31.495 29.762 -0.079 0.000 1.544 56 H HN -0.246 nan 8.280 nan 0.000 0.565 57 V N 3.875 123.831 119.914 0.070 0.000 2.455 57 V HA -0.024 4.097 4.120 0.001 0.000 0.273 57 V C -1.382 174.721 176.094 0.016 0.000 1.045 57 V CA -1.224 61.079 62.300 0.006 0.000 0.976 57 V CB 0.987 32.776 31.823 -0.056 0.000 0.993 57 V HN 0.767 nan 8.190 nan 0.000 0.475 58 P HA -0.307 nan 4.420 nan 0.000 0.229 58 P C 1.608 178.911 177.300 0.006 0.000 1.147 58 P CA 2.266 65.372 63.100 0.011 0.000 0.949 58 P CB 0.096 31.798 31.700 0.004 0.000 0.786 59 G N -1.045 107.752 108.800 -0.005 0.000 2.402 59 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 59 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 59 G C 1.111 176.003 174.900 -0.013 0.000 1.162 59 G CA 1.101 46.196 45.100 -0.009 0.000 0.777 59 G HN 0.231 nan 8.290 nan 0.000 0.539 60 D N 0.515 120.896 120.400 -0.031 0.000 2.178 60 D HA -0.065 4.576 4.640 0.001 0.000 0.202 60 D C 2.621 178.866 176.300 -0.091 0.000 0.974 60 D CA 1.214 55.183 54.000 -0.053 0.000 0.841 60 D CB -0.753 39.978 40.800 -0.115 0.000 0.953 60 D HN 0.194 nan 8.370 nan 0.000 0.478 61 T N 1.709 116.221 114.554 -0.070 0.000 2.531 61 T HA -0.256 4.094 4.350 0.001 0.000 0.261 61 T C 1.766 176.433 174.700 -0.055 0.000 1.141 61 T CA 1.819 63.904 62.100 -0.026 0.000 1.176 61 T CB -0.433 68.499 68.868 0.106 0.000 0.863 61 T HN 0.350 nan 8.240 nan 0.000 0.424 62 E N -0.420 119.770 120.200 -0.016 0.000 2.118 62 E HA -0.221 4.129 4.350 0.001 0.000 0.195 62 E C 2.151 178.741 176.600 -0.017 0.000 0.992 62 E CA 1.450 57.839 56.400 -0.018 0.000 0.804 62 E CB -0.234 29.468 29.700 0.003 0.000 0.741 62 E HN 0.615 nan 8.360 nan 0.000 0.458 63 H N 0.848 119.870 119.070 -0.081 0.000 2.299 63 H HA -0.054 4.503 4.556 0.001 0.000 0.302 63 H C 1.983 177.246 175.328 -0.107 0.000 1.078 63 H CA 1.711 57.718 56.048 -0.068 0.000 1.323 63 H CB -0.222 29.515 29.762 -0.042 0.000 1.381 63 H HN 0.043 nan 8.280 nan 0.000 0.498 64 I N -0.048 120.362 120.570 -0.267 0.000 2.163 64 I HA -0.313 3.857 4.170 0.001 0.000 0.243 64 I C 2.207 178.050 176.117 -0.457 0.000 1.085 64 I CA 1.872 62.924 61.300 -0.413 0.000 1.347 64 I CB -0.487 37.214 38.000 -0.498 0.000 1.044 64 I HN 0.370 nan 8.210 nan 0.000 0.408 65 T N -0.084 114.283 114.554 -0.312 0.000 2.788 65 T HA -0.150 4.201 4.350 0.001 0.000 0.268 65 T C 2.074 176.627 174.700 -0.245 0.000 1.044 65 T CA 1.743 63.690 62.100 -0.255 0.000 1.139 65 T CB -0.183 68.598 68.868 -0.146 0.000 0.867 65 T HN 0.298 nan 8.240 nan 0.000 0.454 66 S N 0.898 116.469 115.700 -0.215 0.000 2.387 66 S HA -0.056 4.415 4.470 0.001 0.000 0.226 66 S C 2.116 176.606 174.600 -0.182 0.000 1.026 66 S CA 0.674 58.777 58.200 -0.161 0.000 0.972 66 S CB -0.161 62.976 63.200 -0.106 0.000 0.814 66 S HN 0.448 nan 8.310 nan 0.000 0.477 67 E N 1.052 121.084 120.200 -0.280 0.000 2.107 67 E HA -0.030 4.321 4.350 0.001 0.000 0.191 67 E C 2.299 178.776 176.600 -0.205 0.000 0.982 67 E CA 0.605 56.897 56.400 -0.180 0.000 0.809 67 E CB -0.565 29.041 29.700 -0.157 0.000 0.756 67 E HN 0.328 nan 8.360 nan 0.000 0.459 68 V N 1.488 121.064 119.914 -0.563 0.000 2.237 68 V HA -0.261 3.859 4.120 0.001 0.000 0.245 68 V C 2.383 178.358 176.094 -0.198 0.000 1.046 68 V CA 1.508 63.417 62.300 -0.652 0.000 1.007 68 V CB -0.478 30.901 31.823 -0.741 0.000 0.638 68 V HN 0.119 nan 8.190 nan 0.000 0.445 69 I N 0.174 120.642 120.570 -0.171 0.000 2.163 69 I HA -0.238 3.932 4.170 0.001 0.000 0.243 69 I C 2.766 178.868 176.117 -0.024 0.000 1.085 69 I CA 1.995 63.247 61.300 -0.080 0.000 1.347 69 I CB -0.850 37.102 38.000 -0.080 0.000 1.044 69 I HN 0.276 nan 8.210 nan 0.000 0.408 70 S N -0.129 115.557 115.700 -0.023 0.000 2.359 70 S HA -0.216 4.255 4.470 0.001 0.000 0.224 70 S C 2.274 176.913 174.600 0.064 0.000 1.035 70 S CA 1.514 59.725 58.200 0.018 0.000 1.018 70 S CB -0.439 62.771 63.200 0.016 0.000 0.876 70 S HN 0.476 nan 8.310 nan 0.000 0.448 71 A N 0.662 123.553 122.820 0.118 0.000 1.902 71 A HA -0.005 4.316 4.320 0.001 0.000 0.217 71 A C 2.346 180.016 177.584 0.142 0.000 1.181 71 A CA 1.773 53.920 52.037 0.183 0.000 0.623 71 A CB -1.042 18.198 19.000 0.400 0.000 0.818 71 A HN 0.451 nan 8.150 nan 0.000 0.443 72 V N 0.330 120.319 119.914 0.126 0.000 2.343 72 V HA -0.276 3.844 4.120 0.001 0.000 0.247 72 V C 2.385 178.528 176.094 0.081 0.000 1.051 72 V CA 2.290 64.653 62.300 0.105 0.000 1.036 72 V CB -0.899 30.968 31.823 0.074 0.000 0.654 72 V HN 0.646 nan 8.190 nan 0.000 0.451 73 E N 0.124 120.360 120.200 0.060 0.000 2.110 73 E HA -0.206 4.145 4.350 0.001 0.000 0.193 73 E C 1.950 178.582 176.600 0.054 0.000 0.988 73 E CA 1.589 58.020 56.400 0.052 0.000 0.804 73 E CB -0.206 29.515 29.700 0.035 0.000 0.745 73 E HN 0.739 nan 8.360 nan 0.000 0.458 74 N N -0.222 118.513 118.700 0.058 0.000 2.245 74 N HA -0.059 4.682 4.740 0.001 0.000 0.185 74 N C 1.725 177.267 175.510 0.054 0.000 1.036 74 N CA 0.513 53.594 53.050 0.052 0.000 0.857 74 N CB 0.235 38.753 38.487 0.051 0.000 1.015 74 N HN -0.022 nan 8.380 nan 0.000 0.436 75 Q N -0.501 119.338 119.800 0.065 0.000 2.352 75 Q HA 0.186 4.527 4.340 0.001 0.000 0.212 75 Q C 0.847 176.890 176.000 0.072 0.000 0.888 75 Q CA 0.317 56.156 55.803 0.061 0.000 0.934 75 Q CB 1.318 30.089 28.738 0.055 0.000 1.093 75 Q HN 0.507 nan 8.270 nan 0.000 0.523 76 G N 1.810 110.664 108.800 0.090 0.000 2.159 76 G HA2 -0.294 3.667 3.960 0.001 0.000 0.256 76 G HA3 -0.294 3.667 3.960 0.001 0.000 0.256 76 G C 0.167 175.140 174.900 0.122 0.000 0.977 76 G CA 0.856 46.021 45.100 0.108 0.000 0.652 76 G HN 0.290 nan 8.290 nan 0.000 0.531 77 K N -1.531 118.945 120.400 0.126 0.000 2.575 77 K HA 0.544 4.865 4.320 0.001 0.000 0.279 77 K C -2.008 174.718 176.600 0.209 0.000 0.969 77 K CA -1.147 55.230 56.287 0.149 0.000 0.868 77 K CB 1.426 33.985 32.500 0.099 0.000 1.457 77 K HN 0.357 nan 8.250 nan 0.000 0.426 78 W N 2.676 123.991 121.300 0.026 0.000 2.998 78 W HA 0.518 5.179 4.660 0.002 0.000 0.335 78 W C -1.556 174.978 176.519 0.025 0.000 1.110 78 W CA -0.223 57.133 57.345 0.019 0.000 1.230 78 W CB 1.832 31.297 29.460 0.008 0.000 1.405 78 W HN 0.648 nan 8.180 nan 0.000 0.493 79 T N 2.491 116.407 114.554 -1.063 0.000 2.916 79 T HA 0.909 5.260 4.350 0.001 0.000 0.305 79 T C -0.537 173.262 174.700 -1.502 0.000 1.119 79 T CA -0.322 61.138 62.100 -1.068 0.000 1.008 79 T CB 1.551 70.150 68.868 -0.447 0.000 1.129 79 T HN 1.287 nan 8.240 nan 0.000 0.480 80 G N 0.739 108.831 108.800 -1.180 0.000 2.466 80 G HA2 0.533 4.494 3.960 0.001 0.000 0.291 80 G HA3 0.533 4.494 3.960 0.001 0.000 0.291 80 G C -2.057 172.755 174.900 -0.146 0.000 1.460 80 G CA -0.906 43.839 45.100 -0.590 0.000 0.791 80 G HN 0.790 nan 8.290 nan 0.000 0.505 81 E N 0.242 120.488 120.200 0.076 0.000 2.114 81 E HA 0.505 4.856 4.350 0.001 0.000 0.266 81 E C 0.071 176.950 176.600 0.464 0.000 0.896 81 E CA -0.481 56.060 56.400 0.234 0.000 0.750 81 E CB 1.714 31.509 29.700 0.158 0.000 1.121 81 E HN 0.593 nan 8.360 nan 0.000 0.413 82 I N -1.164 119.669 120.570 0.438 0.000 3.067 82 I HA 0.579 4.750 4.170 0.001 0.000 0.312 82 I C -0.051 176.023 176.117 -0.073 0.000 1.073 82 I CA -1.400 60.067 61.300 0.278 0.000 1.016 82 I CB 1.723 39.859 38.000 0.228 0.000 1.227 82 I HN 0.169 nan 8.210 nan 0.000 0.456 83 R N 2.217 122.381 120.500 -0.560 0.000 2.615 83 R HA 0.529 4.870 4.340 0.001 0.000 0.270 83 R C -0.571 175.579 176.300 -0.250 0.000 1.081 83 R CA -0.463 55.162 56.100 -0.792 0.000 1.154 83 R CB 0.963 30.762 30.300 -0.834 0.000 1.063 83 R HN 0.678 nan 8.270 nan 0.000 0.519 84 M N 2.563 122.055 119.600 -0.179 0.000 2.457 84 M HA 0.308 4.789 4.480 0.001 0.000 0.300 84 M C -1.892 174.407 176.300 -0.002 0.000 1.141 84 M CA -1.120 54.200 55.300 0.033 0.000 0.901 84 M CB 1.847 34.506 32.600 0.098 0.000 1.687 84 M HN 0.395 nan 8.290 nan 0.000 0.449 85 L N 5.217 126.481 121.223 0.069 0.000 2.295 85 L HA 0.430 4.771 4.340 0.001 0.000 0.281 85 L C -0.633 176.278 176.870 0.069 0.000 1.018 85 L CA -0.142 54.713 54.840 0.025 0.000 0.841 85 L CB 0.753 42.834 42.059 0.038 0.000 1.218 85 L HN 0.695 nan 8.230 nan 0.000 0.424 86 H N 3.197 122.154 119.070 -0.188 0.000 2.679 86 H HA 0.072 4.629 4.556 0.001 0.000 0.369 86 H C 0.667 175.915 175.328 -0.134 0.000 1.178 86 H CA 0.661 56.598 56.048 -0.186 0.000 1.419 86 H CB 1.312 30.746 29.762 -0.547 0.000 1.458 86 H HN 0.830 nan 8.280 nan 0.000 0.605 87 K N 1.452 121.513 120.400 -0.565 0.000 2.103 87 K HA -0.175 4.146 4.320 0.001 0.000 0.207 87 K C 0.822 177.402 176.600 -0.033 0.000 1.048 87 K CA 1.995 57.955 56.287 -0.545 0.000 0.930 87 K CB -0.111 31.678 32.500 -1.187 0.000 0.716 87 K HN 0.666 nan 8.250 nan 0.000 0.444 88 D N -1.326 119.280 120.400 0.343 0.000 2.338 88 D HA 0.037 4.678 4.640 0.001 0.000 0.239 88 D C 1.006 177.390 176.300 0.139 0.000 1.095 88 D CA 0.790 54.906 54.000 0.193 0.000 0.888 88 D CB 0.185 41.079 40.800 0.157 0.000 0.899 88 D HN 0.457 nan 8.370 nan 0.000 0.525 89 G N 0.234 109.104 108.800 0.116 0.000 2.225 89 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 89 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 89 G C 0.368 175.313 174.900 0.076 0.000 0.988 89 G CA 0.317 45.462 45.100 0.076 0.000 0.625 89 G HN 0.848 nan 8.290 nan 0.000 0.527 90 H N 0.287 119.393 119.070 0.059 0.000 2.603 90 H HA 0.675 5.232 4.556 0.001 0.000 0.370 90 H C -0.395 174.970 175.328 0.061 0.000 1.225 90 H CA -0.214 55.855 56.048 0.034 0.000 1.410 90 H CB 1.136 30.888 29.762 -0.017 0.000 1.495 90 H HN 0.067 nan 8.280 nan 0.000 0.602 91 I N 0.757 121.384 120.570 0.095 0.000 2.525 91 I HA 0.511 4.681 4.170 0.001 0.000 0.301 91 I C 0.810 176.997 176.117 0.118 0.000 0.992 91 I CA 0.057 61.360 61.300 0.005 0.000 1.162 91 I CB 1.898 39.890 38.000 -0.014 0.000 1.332 91 I HN 0.926 nan 8.210 nan 0.000 0.458 92 G N 2.550 111.350 108.800 0.000 0.000 2.721 92 G HA2 0.598 4.559 3.960 0.001 0.000 0.296 92 G HA3 0.598 4.559 3.960 0.001 0.000 0.296 92 G C -2.389 172.468 174.900 -0.071 0.000 1.383 92 G CA -0.556 44.603 45.100 0.099 0.000 0.788 92 G HN 0.361 nan 8.290 nan 0.000 0.500 93 W N -0.059 121.294 121.300 0.089 0.000 2.689 93 W HA 0.748 5.408 4.660 0.001 0.000 0.340 93 W C 0.227 176.784 176.519 0.063 0.000 1.060 93 W CA -0.646 56.746 57.345 0.078 0.000 1.218 93 W CB 1.862 31.360 29.460 0.063 0.000 1.410 93 W HN 0.553 nan 8.180 nan 0.000 0.528 94 I N -1.049 119.699 120.570 0.297 0.000 2.865 94 I HA 0.569 4.740 4.170 0.001 0.000 0.302 94 I C -0.888 175.342 176.117 0.188 0.000 1.140 94 I CA -1.406 60.002 61.300 0.181 0.000 1.021 94 I CB 2.321 40.388 38.000 0.111 0.000 1.233 94 I HN 0.423 nan 8.210 nan 0.000 0.427 95 E N 3.095 123.363 120.200 0.113 0.000 2.174 95 E HA 0.504 4.854 4.350 0.001 0.000 0.282 95 E C -1.203 175.440 176.600 0.072 0.000 0.992 95 E CA -0.345 56.099 56.400 0.072 0.000 0.803 95 E CB 1.386 31.106 29.700 0.034 0.000 1.090 95 E HN 0.697 nan 8.360 nan 0.000 0.396 96 S N 4.586 120.327 115.700 0.069 0.000 2.570 96 S HA 0.650 5.121 4.470 0.001 0.000 0.286 96 S C -1.037 173.591 174.600 0.047 0.000 1.099 96 S CA -0.862 57.429 58.200 0.153 0.000 0.913 96 S CB 1.238 64.672 63.200 0.392 0.000 1.085 96 S HN 0.689 nan 8.310 nan 0.000 0.480 97 M N 3.455 123.163 119.600 0.180 0.000 2.433 97 M HA 0.636 5.117 4.480 0.001 0.000 0.290 97 M C -2.045 174.450 176.300 0.326 0.000 1.173 97 M CA -0.498 54.901 55.300 0.164 0.000 0.905 97 M CB 1.880 34.516 32.600 0.061 0.000 1.692 97 M HN 0.804 nan 8.290 nan 0.000 0.462 98 C N 5.195 124.741 119.300 0.411 0.000 2.608 98 C HA 0.887 5.348 4.460 0.001 0.000 0.325 98 C C -1.215 173.908 174.990 0.222 0.000 1.147 98 C CA -0.256 58.942 59.018 0.301 0.000 1.359 98 C CB 1.014 28.926 27.740 0.288 0.000 1.912 98 C HN 0.822 nan 8.230 nan 0.000 0.466 99 V N 3.943 123.946 119.914 0.148 0.000 2.962 99 V HA 0.849 4.970 4.120 0.001 0.000 0.313 99 V C -2.771 173.378 176.094 0.093 0.000 1.099 99 V CA -1.908 60.471 62.300 0.131 0.000 0.971 99 V CB 1.997 33.899 31.823 0.131 0.000 1.028 99 V HN 0.784 nan 8.190 nan 0.000 0.430 100 P HA 0.443 nan 4.420 nan 0.000 0.275 100 P C -0.499 176.786 177.300 -0.025 0.000 1.228 100 P CA -0.147 62.934 63.100 -0.032 0.000 0.786 100 P CB 1.294 32.941 31.700 -0.087 0.000 0.927 101 I N 0.022 120.498 120.570 -0.158 0.000 2.607 101 I HA 0.573 4.744 4.170 0.001 0.000 0.305 101 I C -0.848 175.096 176.117 -0.288 0.000 0.995 101 I CA -1.290 59.978 61.300 -0.053 0.000 1.148 101 I CB 1.384 39.373 38.000 -0.019 0.000 1.323 101 I HN 0.212 nan 8.210 nan 0.000 0.461 102 Y N 2.099 122.385 120.300 -0.022 0.000 2.485 102 Y HA 0.685 5.236 4.550 0.002 0.000 0.345 102 Y C 0.949 176.800 175.900 -0.082 0.000 0.998 102 Y CA -0.538 57.534 58.100 -0.047 0.000 1.059 102 Y CB 2.117 40.542 38.460 -0.058 0.000 1.234 102 Y HN 0.824 nan 8.280 nan 0.000 0.461 103 G N 0.431 109.255 108.800 0.041 0.000 2.580 103 G HA2 0.089 4.050 3.960 0.001 0.000 0.225 103 G HA3 0.089 4.050 3.960 0.001 0.000 0.225 103 G C 0.381 175.234 174.900 -0.079 0.000 1.521 103 G CA -0.307 44.781 45.100 -0.020 0.000 1.068 103 G HN 0.642 nan 8.290 nan 0.000 0.564 104 E N -0.056 120.093 120.200 -0.084 0.000 2.474 104 E HA 0.008 4.359 4.350 0.001 0.000 0.194 104 E C 0.787 177.296 176.600 -0.152 0.000 1.041 104 E CA 0.162 56.483 56.400 -0.131 0.000 0.874 104 E CB 0.163 29.824 29.700 -0.065 0.000 0.914 104 E HN 0.514 nan 8.360 nan 0.000 0.498 105 N N 0.256 118.908 118.700 -0.080 0.000 2.328 105 N HA 0.073 4.814 4.740 0.001 0.000 0.247 105 N C -0.819 174.772 175.510 0.134 0.000 1.165 105 N CA -0.185 52.887 53.050 0.036 0.000 0.873 105 N CB 0.207 38.732 38.487 0.063 0.000 1.125 105 N HN -0.029 nan 8.380 nan 0.000 0.513 106 Y N 0.654 121.008 120.300 0.089 0.000 4.079 106 Y HA -0.289 4.261 4.550 0.001 0.000 0.223 106 Y C 0.294 176.332 175.900 0.231 0.000 1.155 106 Y CA 0.477 58.636 58.100 0.098 0.000 1.805 106 Y CB -1.931 36.537 38.460 0.013 0.000 1.571 106 Y HN 0.390 nan 8.280 nan 0.000 0.654 107 Q N 0.271 120.254 119.800 0.305 0.000 2.345 107 Q HA 0.507 4.848 4.340 0.001 0.000 0.268 107 Q C -0.149 175.921 176.000 0.116 0.000 1.054 107 Q CA -1.195 54.753 55.803 0.242 0.000 0.835 107 Q CB 1.903 30.707 28.738 0.109 0.000 1.339 107 Q HN 0.512 nan 8.270 nan 0.000 0.447 108 M N 3.212 122.740 119.600 -0.121 0.000 2.219 108 M HA 0.083 4.563 4.480 0.001 0.000 0.353 108 M C 0.037 176.189 176.300 -0.246 0.000 1.304 108 M CA 0.049 55.039 55.300 -0.516 0.000 1.115 108 M CB 0.561 32.890 32.600 -0.452 0.000 1.664 108 M HN 0.625 nan 8.290 nan 0.000 0.459 109 V N 1.738 121.507 119.914 -0.241 0.000 3.346 109 V HA 0.725 4.846 4.120 0.001 0.000 0.309 109 V C 0.359 176.389 176.094 -0.105 0.000 1.457 109 V CA 0.445 62.672 62.300 -0.123 0.000 1.069 109 V CB -0.687 31.089 31.823 -0.079 0.000 0.944 109 V HN 1.083 nan 8.190 nan 0.000 0.449 110 G N -0.387 108.326 108.800 -0.144 0.000 2.373 110 G HA2 0.653 4.614 3.960 0.001 0.000 0.250 110 G HA3 0.653 4.614 3.960 0.001 0.000 0.250 110 G C -1.067 173.771 174.900 -0.103 0.000 1.304 110 G CA 0.278 45.320 45.100 -0.095 0.000 0.948 110 G HN 1.352 nan 8.290 nan 0.000 0.474 111 A N -1.313 121.475 122.820 -0.054 0.000 2.566 111 A HA 0.879 5.200 4.320 0.001 0.000 0.292 111 A C -1.764 175.831 177.584 0.017 0.000 1.112 111 A CA -0.471 51.551 52.037 -0.025 0.000 0.707 111 A CB 1.962 20.947 19.000 -0.027 0.000 1.302 111 A HN 2.045 nan 8.150 nan 0.000 0.409 112 L N 1.095 122.346 121.223 0.048 0.000 2.325 112 L HA 0.765 5.106 4.340 0.001 0.000 0.281 112 L C 0.193 177.120 176.870 0.096 0.000 1.004 112 L CA 0.119 55.006 54.840 0.078 0.000 0.823 112 L CB 1.520 43.632 42.059 0.088 0.000 1.236 112 L HN 0.917 nan 8.230 nan 0.000 0.415 113 G N 5.200 114.060 108.800 0.099 0.000 2.415 113 G HA2 0.652 4.613 3.960 0.001 0.000 0.327 113 G HA3 0.652 4.613 3.960 0.001 0.000 0.327 113 G C -1.342 173.619 174.900 0.102 0.000 1.182 113 G CA -0.374 44.797 45.100 0.118 0.000 0.924 113 G HN 0.420 nan 8.290 nan 0.000 0.470 114 I N 1.961 122.595 120.570 0.108 0.000 2.436 114 I HA 0.390 4.561 4.170 0.001 0.000 0.289 114 I C -0.335 175.819 176.117 0.062 0.000 1.010 114 I CA -0.927 60.408 61.300 0.058 0.000 1.098 114 I CB 1.874 39.905 38.000 0.052 0.000 1.266 114 I HN 0.381 nan 8.210 nan 0.000 0.434 115 N N 6.084 124.786 118.700 0.003 0.000 2.284 115 N HA 0.637 5.378 4.740 0.001 0.000 0.289 115 N C -0.974 174.466 175.510 -0.118 0.000 1.179 115 N CA -0.966 52.082 53.050 -0.004 0.000 0.774 115 N CB 2.968 41.492 38.487 0.061 0.000 1.548 115 N HN 0.397 nan 8.380 nan 0.000 0.473 116 R N 0.405 120.853 120.500 -0.087 0.000 2.548 116 R HA 0.148 4.489 4.340 0.001 0.000 0.280 116 R C -1.479 174.789 176.300 -0.053 0.000 1.061 116 R CA -0.794 55.234 56.100 -0.119 0.000 0.915 116 R CB 2.012 32.292 30.300 -0.033 0.000 1.210 116 R HN 0.563 nan 8.270 nan 0.000 0.442 117 D N 2.188 122.543 120.400 -0.076 0.000 2.493 117 D HA 0.000 4.641 4.640 0.001 0.000 0.240 117 D C 0.212 176.559 176.300 0.079 0.000 1.142 117 D CA 0.395 54.403 54.000 0.012 0.000 0.872 117 D CB 0.768 41.583 40.800 0.025 0.000 1.173 117 D HN 0.428 nan 8.370 nan 0.000 0.467 118 I N 2.349 122.990 120.570 0.118 0.000 4.541 118 I HA -0.034 4.137 4.170 0.001 0.000 0.337 118 I C 1.965 178.167 176.117 0.142 0.000 1.338 118 I CA 0.388 61.759 61.300 0.118 0.000 1.244 118 I CB -0.101 37.969 38.000 0.117 0.000 1.417 118 I HN 0.710 nan 8.210 nan 0.000 0.501 119 T N -0.704 113.963 114.554 0.187 0.000 2.564 119 T HA -0.295 4.056 4.350 0.001 0.000 0.264 119 T C 1.338 176.118 174.700 0.133 0.000 1.100 119 T CA 1.173 63.404 62.100 0.219 0.000 1.171 119 T CB -0.490 68.497 68.868 0.199 0.000 0.863 119 T HN 0.079 nan 8.240 nan 0.000 0.430 120 K N 2.655 123.109 120.400 0.089 0.000 2.484 120 K HA 0.280 4.601 4.320 0.001 0.000 0.280 120 K C 0.402 177.021 176.600 0.033 0.000 1.013 120 K CA 0.390 56.707 56.287 0.051 0.000 1.029 120 K CB 0.127 32.649 32.500 0.038 0.000 0.902 120 K HN 0.860 nan 8.250 nan 0.000 0.481 121 R N 0.000 120.506 120.500 0.010 0.000 2.786 121 R HA 0.000 4.341 4.340 0.001 0.000 0.208 121 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 121 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535