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 1un5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSRYTHFLTQ HYDAKPQGRD DRYcESIMRR RGLTSDRcKP INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIFR R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.610 175.510 0.166 0.000 1.280 3 N CA 0.000 53.126 53.050 0.127 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 S N -1.126 114.645 115.700 0.118 0.000 2.458 4 S HA 0.090 4.563 4.470 0.006 0.000 0.223 4 S C 1.820 176.504 174.600 0.141 0.000 1.019 4 S CA 1.273 59.538 58.200 0.109 0.000 0.937 4 S CB -0.150 63.085 63.200 0.058 0.000 0.788 4 S HN 0.597 nan 8.310 nan 0.000 0.511 5 R N -0.581 120.007 120.500 0.146 0.000 2.073 5 R HA -0.033 4.311 4.340 0.006 0.000 0.229 5 R C 2.054 178.533 176.300 0.299 0.000 1.120 5 R CA 1.383 57.597 56.100 0.191 0.000 0.967 5 R CB -0.651 29.731 30.300 0.136 0.000 0.862 5 R HN 0.672 nan 8.270 nan 0.000 0.436 6 Y N 1.918 122.298 120.300 0.134 0.000 2.200 6 Y HA -0.171 4.382 4.550 0.005 0.000 0.290 6 Y C 2.185 178.213 175.900 0.214 0.000 1.137 6 Y CA 1.707 59.891 58.100 0.139 0.000 1.163 6 Y CB -0.470 38.022 38.460 0.053 0.000 0.988 6 Y HN -0.094 nan 8.280 nan 0.000 0.518 7 T N -0.868 113.720 114.554 0.057 0.000 2.833 7 T HA -0.208 4.146 4.350 0.006 0.000 0.269 7 T C 1.498 176.223 174.700 0.041 0.000 1.054 7 T CA 1.802 63.883 62.100 -0.032 0.000 1.135 7 T CB -0.513 68.395 68.868 0.066 0.000 0.869 7 T HN 0.576 nan 8.240 nan 0.000 0.466 8 H N 0.200 119.295 119.070 0.041 0.000 2.357 8 H HA -0.008 4.551 4.556 0.006 0.000 0.301 8 H C 1.866 177.227 175.328 0.055 0.000 1.082 8 H CA 1.512 57.587 56.048 0.045 0.000 1.342 8 H CB -0.424 29.384 29.762 0.076 0.000 1.389 8 H HN 0.399 nan 8.280 nan 0.000 0.511 9 F N -0.016 119.934 119.950 0.001 0.000 2.075 9 F HA -0.172 4.359 4.527 0.005 0.000 0.297 9 F C 1.847 177.596 175.800 -0.085 0.000 1.113 9 F CA 1.034 59.030 58.000 -0.006 0.000 1.218 9 F CB -0.505 38.541 39.000 0.077 0.000 0.984 9 F HN 0.176 nan 8.300 nan 0.000 0.472 10 L N 0.705 121.859 121.223 -0.114 0.000 2.042 10 L HA -0.214 4.130 4.340 0.006 0.000 0.210 10 L C 2.553 179.353 176.870 -0.116 0.000 1.076 10 L CA 2.269 57.010 54.840 -0.165 0.000 0.749 10 L CB -1.710 40.224 42.059 -0.208 0.000 0.893 10 L HN 0.225 nan 8.230 nan 0.000 0.432 11 T N -1.078 113.390 114.554 -0.143 0.000 2.684 11 T HA -0.236 4.118 4.350 0.006 0.000 0.267 11 T C 1.802 176.377 174.700 -0.209 0.000 1.036 11 T CA 1.471 63.488 62.100 -0.138 0.000 1.148 11 T CB -0.096 68.687 68.868 -0.141 0.000 0.863 11 T HN 0.438 nan 8.240 nan 0.000 0.436 12 Q N -0.803 118.729 119.800 -0.446 0.000 2.354 12 Q HA 0.021 4.365 4.340 0.006 0.000 0.203 12 Q C 1.023 176.416 176.000 -1.012 0.000 0.933 12 Q CA 0.765 56.124 55.803 -0.740 0.000 0.901 12 Q CB 0.337 28.445 28.738 -1.050 0.000 1.007 12 Q HN 0.619 nan 8.270 nan 0.000 0.495 13 H N -2.492 116.279 119.070 -0.498 0.000 3.540 13 H HA 0.130 4.689 4.556 0.006 0.000 0.259 13 H C -1.098 174.048 175.328 -0.303 0.000 1.197 13 H CA -0.126 55.542 56.048 -0.633 0.000 1.136 13 H CB 0.587 29.769 29.762 -0.967 0.000 1.605 13 H HN 0.053 nan 8.280 nan 0.000 0.657 14 Y N 1.819 122.031 120.300 -0.148 0.000 2.350 14 Y HA 0.435 4.989 4.550 0.006 0.000 0.338 14 Y C -1.284 174.688 175.900 0.121 0.000 0.961 14 Y CA -1.317 56.768 58.100 -0.025 0.000 1.100 14 Y CB 1.438 39.849 38.460 -0.082 0.000 1.179 14 Y HN -0.072 nan 8.280 nan 0.000 0.454 15 D N 4.376 124.596 120.400 -0.299 0.000 2.476 15 D HA 0.483 5.127 4.640 0.006 0.000 0.251 15 D C 0.281 176.342 176.300 -0.399 0.000 1.291 15 D CA 0.184 53.990 54.000 -0.323 0.000 0.939 15 D CB 1.636 42.410 40.800 -0.044 0.000 1.221 15 D HN 0.699 nan 8.370 nan 0.000 0.567 16 A N 3.067 125.476 122.820 -0.684 0.000 1.865 16 A HA -0.041 4.283 4.320 0.006 0.000 0.217 16 A C 1.113 178.615 177.584 -0.137 0.000 1.191 16 A CA 1.058 52.851 52.037 -0.406 0.000 0.623 16 A CB 0.138 19.036 19.000 -0.170 0.000 0.826 16 A HN 0.266 nan 8.150 nan 0.000 0.444 17 K N 0.702 121.002 120.400 -0.166 0.000 2.827 17 K HA 0.365 4.689 4.320 0.006 0.000 0.186 17 K C -3.006 173.446 176.600 -0.247 0.000 1.093 17 K CA -1.333 54.856 56.287 -0.163 0.000 0.993 17 K CB 1.242 33.685 32.500 -0.095 0.000 1.199 17 K HN 0.601 nan 8.250 nan 0.000 0.598 18 P HA 0.256 nan 4.420 nan 0.000 0.272 18 P C -0.564 176.465 177.300 -0.452 0.000 1.230 18 P CA -0.061 62.702 63.100 -0.562 0.000 0.788 18 P CB 0.756 31.778 31.700 -1.130 0.000 0.949 19 Q N 0.317 119.876 119.800 -0.401 0.000 2.348 19 Q HA 0.550 4.894 4.340 0.006 0.000 0.265 19 Q C 0.911 176.721 176.000 -0.317 0.000 0.998 19 Q CA -0.135 55.505 55.803 -0.273 0.000 0.831 19 Q CB 0.890 29.548 28.738 -0.133 0.000 1.251 19 Q HN 0.911 nan 8.270 nan 0.000 0.456 20 G N 1.478 110.112 108.800 -0.277 0.000 3.909 20 G HA2 -0.348 3.616 3.960 0.006 0.000 0.218 20 G HA3 -0.348 3.616 3.960 0.006 0.000 0.218 20 G C 0.867 175.616 174.900 -0.251 0.000 1.404 20 G CA 0.476 45.457 45.100 -0.199 0.000 0.905 20 G HN 1.671 nan 8.290 nan 0.000 0.589 21 R N 0.972 121.206 120.500 -0.444 0.000 3.531 21 R HA -0.153 4.190 4.340 0.006 0.000 0.280 21 R C 0.240 176.535 176.300 -0.008 0.000 1.130 21 R CA 1.370 57.262 56.100 -0.345 0.000 0.757 21 R CB -2.034 28.066 30.300 -0.333 0.000 1.218 21 R HN 0.952 nan 8.270 nan 0.000 0.454 22 D N -1.400 119.037 120.400 0.061 0.000 2.564 22 D HA 0.166 4.810 4.640 0.006 0.000 0.273 22 D C 0.675 177.051 176.300 0.126 0.000 1.192 22 D CA -0.666 53.379 54.000 0.075 0.000 1.080 22 D CB 0.306 41.128 40.800 0.037 0.000 1.160 22 D HN -0.229 nan 8.370 nan 0.000 0.607 23 D N -0.769 119.683 120.400 0.087 0.000 2.126 23 D HA -0.178 4.466 4.640 0.006 0.000 0.190 23 D C 2.100 178.456 176.300 0.093 0.000 1.001 23 D CA 1.605 55.659 54.000 0.091 0.000 0.841 23 D CB -0.218 40.618 40.800 0.060 0.000 0.949 23 D HN 0.131 nan 8.370 nan 0.000 0.446 24 R N -0.799 119.746 120.500 0.075 0.000 2.152 24 R HA -0.129 4.215 4.340 0.006 0.000 0.232 24 R C 2.189 178.521 176.300 0.053 0.000 1.117 24 R CA 0.981 57.115 56.100 0.056 0.000 0.981 24 R CB -1.231 29.095 30.300 0.043 0.000 0.870 24 R HN 0.544 nan 8.270 nan 0.000 0.451 25 Y N -0.275 119.998 120.300 -0.044 0.000 2.163 25 Y HA -0.203 4.350 4.550 0.006 0.000 0.288 25 Y C 2.439 178.273 175.900 -0.111 0.000 1.136 25 Y CA 1.153 59.198 58.100 -0.092 0.000 1.147 25 Y CB -0.933 37.463 38.460 -0.107 0.000 0.987 25 Y HN 0.132 nan 8.280 nan 0.000 0.509 26 c N 1.220 119.695 118.600 -0.208 0.000 2.442 26 c HA -0.193 4.380 4.570 0.006 0.000 0.279 26 c C 2.592 176.529 174.090 -0.256 0.000 1.237 26 c CA 1.682 57.829 56.329 -0.303 0.000 1.722 26 c CB -1.065 41.413 42.510 -0.052 0.000 2.056 26 c HN 0.650 nan 8.230 nan 0.000 0.469 27 E N 0.319 120.511 120.200 -0.013 0.000 2.130 27 E HA -0.244 4.110 4.350 0.006 0.000 0.196 27 E C 2.244 178.825 176.600 -0.031 0.000 0.998 27 E CA 1.726 58.186 56.400 0.100 0.000 0.806 27 E CB -0.287 29.484 29.700 0.117 0.000 0.738 27 E HN 0.679 nan 8.360 nan 0.000 0.459 28 S N 0.622 116.248 115.700 -0.123 0.000 2.371 28 S HA -0.060 4.413 4.470 0.006 0.000 0.221 28 S C 2.039 176.499 174.600 -0.233 0.000 1.036 28 S CA 0.377 58.494 58.200 -0.139 0.000 0.965 28 S CB -0.065 63.069 63.200 -0.110 0.000 0.845 28 S HN 0.295 nan 8.310 nan 0.000 0.475 29 I N 1.105 121.411 120.570 -0.440 0.000 2.394 29 I HA -0.110 4.063 4.170 0.006 0.000 0.251 29 I C 2.090 177.996 176.117 -0.351 0.000 1.136 29 I CA 1.073 62.049 61.300 -0.540 0.000 1.425 29 I CB -0.099 37.261 38.000 -1.066 0.000 1.079 29 I HN 0.325 nan 8.210 nan 0.000 0.425 30 M N -0.135 119.293 119.600 -0.287 0.000 2.117 30 M HA -0.207 4.276 4.480 0.006 0.000 0.262 30 M C 2.384 178.643 176.300 -0.067 0.000 1.065 30 M CA 1.622 56.825 55.300 -0.161 0.000 1.114 30 M CB -1.389 31.017 32.600 -0.324 0.000 1.361 30 M HN 0.227 nan 8.290 nan 0.000 0.408 31 R N -0.009 120.460 120.500 -0.053 0.000 2.062 31 R HA -0.086 4.258 4.340 0.006 0.000 0.231 31 R C 2.443 178.721 176.300 -0.037 0.000 1.136 31 R CA 1.341 57.432 56.100 -0.015 0.000 0.948 31 R CB -0.199 30.096 30.300 -0.008 0.000 0.845 31 R HN 0.216 nan 8.270 nan 0.000 0.430 32 R N 0.117 120.574 120.500 -0.073 0.000 2.152 32 R HA -0.067 4.277 4.340 0.006 0.000 0.232 32 R C 0.998 177.260 176.300 -0.063 0.000 1.117 32 R CA 1.208 57.265 56.100 -0.073 0.000 0.981 32 R CB 0.139 30.374 30.300 -0.109 0.000 0.870 32 R HN 0.118 nan 8.270 nan 0.000 0.451 33 R N -0.732 119.727 120.500 -0.068 0.000 2.388 33 R HA 0.113 4.457 4.340 0.006 0.000 0.247 33 R C 0.634 176.910 176.300 -0.040 0.000 0.931 33 R CA 0.663 56.731 56.100 -0.053 0.000 1.082 33 R CB 0.808 31.084 30.300 -0.040 0.000 1.135 33 R HN 0.457 nan 8.270 nan 0.000 0.525 34 G N 1.478 110.263 108.800 -0.024 0.000 2.147 34 G HA2 -0.251 3.713 3.960 0.006 0.000 0.244 34 G HA3 -0.251 3.713 3.960 0.006 0.000 0.244 34 G C 0.470 175.369 174.900 -0.001 0.000 1.005 34 G CA 0.032 45.129 45.100 -0.005 0.000 0.713 34 G HN 0.347 nan 8.290 nan 0.000 0.515 35 L N 0.564 121.782 121.223 -0.009 0.000 2.653 35 L HA 0.318 4.662 4.340 0.006 0.000 0.231 35 L C 1.963 178.862 176.870 0.047 0.000 1.153 35 L CA 1.121 55.958 54.840 -0.005 0.000 0.933 35 L CB 0.391 42.418 42.059 -0.052 0.000 1.175 35 L HN 0.463 nan 8.230 nan 0.000 0.473 36 T N -6.549 108.043 114.554 0.064 0.000 3.262 36 T HA 0.041 4.395 4.350 0.006 0.000 0.300 36 T C 1.566 176.317 174.700 0.086 0.000 0.959 36 T CA 0.348 62.506 62.100 0.097 0.000 0.936 36 T CB 0.084 69.034 68.868 0.137 0.000 1.169 36 T HN 0.161 nan 8.240 nan 0.000 0.532 37 S N 2.036 117.778 115.700 0.069 0.000 2.356 37 S HA -0.129 4.345 4.470 0.006 0.000 0.223 37 S C 1.355 176.008 174.600 0.090 0.000 1.032 37 S CA 1.397 59.637 58.200 0.067 0.000 1.005 37 S CB -0.325 62.905 63.200 0.050 0.000 0.867 37 S HN 0.518 nan 8.310 nan 0.000 0.449 38 D N 0.191 120.655 120.400 0.108 0.000 2.943 38 D HA 0.169 4.812 4.640 0.006 0.000 0.282 38 D C 0.656 177.105 176.300 0.248 0.000 1.148 38 D CA 0.306 54.401 54.000 0.158 0.000 1.006 38 D CB 0.305 41.187 40.800 0.136 0.000 1.168 38 D HN 0.165 nan 8.370 nan 0.000 0.450 39 R N 0.082 120.680 120.500 0.164 0.000 2.532 39 R HA 0.420 4.764 4.340 0.006 0.000 0.295 39 R C -0.690 175.624 176.300 0.024 0.000 0.968 39 R CA -0.597 55.538 56.100 0.060 0.000 0.916 39 R CB 0.973 31.248 30.300 -0.040 0.000 1.124 39 R HN 0.228 nan 8.270 nan 0.000 0.463 40 c N 4.240 122.820 118.600 -0.035 0.000 2.663 40 c HA 0.218 4.792 4.570 0.006 0.000 0.398 40 c C 0.800 174.901 174.090 0.018 0.000 1.356 40 c CA -0.257 56.079 56.329 0.011 0.000 1.629 40 c CB -1.167 41.296 42.510 -0.078 0.000 2.402 40 c HN 0.842 nan 8.230 nan 0.000 0.598 41 K N 5.773 126.229 120.400 0.093 0.000 2.436 41 K HA 0.043 4.367 4.320 0.006 0.000 0.282 41 K C -1.504 175.182 176.600 0.145 0.000 1.044 41 K CA -0.532 55.800 56.287 0.075 0.000 1.028 41 K CB 0.659 33.182 32.500 0.038 0.000 0.919 41 K HN 0.352 nan 8.250 nan 0.000 0.474 42 P HA -0.074 nan 4.420 nan 0.000 0.216 42 P C -0.167 177.218 177.300 0.141 0.000 1.153 42 P CA 0.959 64.106 63.100 0.078 0.000 0.848 42 P CB 0.164 31.876 31.700 0.020 0.000 0.787 43 I N -2.167 118.461 120.570 0.098 0.000 2.692 43 I HA 0.523 4.696 4.170 0.006 0.000 0.293 43 I C -1.907 174.206 176.117 -0.008 0.000 1.200 43 I CA -0.932 60.411 61.300 0.072 0.000 1.036 43 I CB 2.198 40.240 38.000 0.069 0.000 1.258 43 I HN -0.291 nan 8.210 nan 0.000 0.421 44 N N 3.220 121.864 118.700 -0.094 0.000 2.371 44 N HA 0.532 5.276 4.740 0.006 0.000 0.280 44 N C -1.809 173.489 175.510 -0.353 0.000 1.084 44 N CA -0.288 52.621 53.050 -0.235 0.000 0.892 44 N CB 2.529 40.783 38.487 -0.388 0.000 1.653 44 N HN 0.505 nan 8.380 nan 0.000 0.480 45 T N 2.706 117.012 114.554 -0.413 0.000 2.792 45 T HA 0.493 4.847 4.350 0.006 0.000 0.280 45 T C -0.906 173.433 174.700 -0.602 0.000 0.990 45 T CA -0.189 61.602 62.100 -0.515 0.000 0.960 45 T CB 0.079 68.501 68.868 -0.742 0.000 0.939 45 T HN 0.242 nan 8.240 nan 0.000 0.439 46 F N 2.628 122.435 119.950 -0.239 0.000 2.404 46 F HA 0.564 5.095 4.527 0.005 0.000 0.339 46 F C 0.520 176.030 175.800 -0.484 0.000 1.105 46 F CA -1.093 56.757 58.000 -0.251 0.000 1.087 46 F CB 0.775 39.721 39.000 -0.089 0.000 1.143 46 F HN 0.324 nan 8.300 nan 0.000 0.491 47 I N 3.622 124.067 120.570 -0.208 0.000 2.437 47 I HA 0.310 4.484 4.170 0.006 0.000 0.298 47 I C -0.212 175.803 176.117 -0.170 0.000 0.984 47 I CA -0.706 60.456 61.300 -0.231 0.000 1.214 47 I CB 1.007 38.951 38.000 -0.092 0.000 1.365 47 I HN 0.505 nan 8.210 nan 0.000 0.469 48 H N 3.163 122.349 119.070 0.193 0.000 2.710 48 H HA 0.802 5.362 4.556 0.006 0.000 0.361 48 H C 0.435 175.937 175.328 0.290 0.000 1.175 48 H CA -0.441 55.691 56.048 0.139 0.000 1.206 48 H CB 1.686 31.482 29.762 0.057 0.000 1.750 48 H HN 0.846 nan 8.280 nan 0.000 0.553 49 G N 0.858 109.874 108.800 0.360 0.000 2.416 49 G HA2 -0.186 3.778 3.960 0.006 0.000 0.203 49 G HA3 -0.186 3.778 3.960 0.006 0.000 0.203 49 G C -0.787 174.361 174.900 0.415 0.000 1.227 49 G CA -0.420 44.882 45.100 0.337 0.000 1.041 49 G HN 0.944 nan 8.290 nan 0.000 0.546 50 N N 0.311 119.223 118.700 0.354 0.000 2.509 50 N HA 0.419 5.162 4.740 0.006 0.000 0.287 50 N C 0.880 176.540 175.510 0.251 0.000 1.121 50 N CA -0.230 53.011 53.050 0.318 0.000 0.977 50 N CB 2.265 40.871 38.487 0.199 0.000 1.167 50 N HN 0.644 nan 8.380 nan 0.000 0.476 51 K N 0.803 121.255 120.400 0.088 0.000 2.103 51 K HA -0.244 4.080 4.320 0.006 0.000 0.207 51 K C 2.639 179.262 176.600 0.039 0.000 1.048 51 K CA 2.305 58.518 56.287 -0.123 0.000 0.930 51 K CB -0.240 32.179 32.500 -0.136 0.000 0.716 51 K HN 0.698 nan 8.250 nan 0.000 0.444 52 R N 0.740 121.292 120.500 0.086 0.000 2.115 52 R HA -0.040 4.304 4.340 0.006 0.000 0.230 52 R C 2.165 178.533 176.300 0.114 0.000 1.111 52 R CA 1.980 58.130 56.100 0.083 0.000 0.976 52 R CB -1.273 29.071 30.300 0.073 0.000 0.870 52 R HN 0.133 nan 8.270 nan 0.000 0.445 53 S N 0.296 116.106 115.700 0.183 0.000 2.406 53 S HA 0.040 4.514 4.470 0.006 0.000 0.228 53 S C 1.998 176.812 174.600 0.356 0.000 1.020 53 S CA 1.194 59.558 58.200 0.274 0.000 0.965 53 S CB -0.203 63.194 63.200 0.329 0.000 0.798 53 S HN 0.545 nan 8.310 nan 0.000 0.488 54 I N 1.956 122.670 120.570 0.239 0.000 2.233 54 I HA -0.192 3.982 4.170 0.006 0.000 0.243 54 I C 2.334 178.465 176.117 0.024 0.000 1.093 54 I CA 1.160 62.490 61.300 0.050 0.000 1.380 54 I CB -0.287 37.707 38.000 -0.010 0.000 1.067 54 I HN 0.295 nan 8.210 nan 0.000 0.413 55 K N 1.738 122.160 120.400 0.036 0.000 2.288 55 K HA 0.061 4.384 4.320 0.006 0.000 0.201 55 K C 1.931 178.521 176.600 -0.017 0.000 1.048 55 K CA 1.149 57.423 56.287 -0.020 0.000 0.956 55 K CB -0.350 32.118 32.500 -0.053 0.000 0.746 55 K HN 0.199 nan 8.250 nan 0.000 0.461 56 A N 1.531 124.371 122.820 0.033 0.000 2.172 56 A HA 0.029 4.352 4.320 0.006 0.000 0.216 56 A C 1.934 179.541 177.584 0.038 0.000 1.154 56 A CA 0.671 52.730 52.037 0.037 0.000 0.701 56 A CB -0.701 18.338 19.000 0.064 0.000 0.789 56 A HN 0.352 nan 8.150 nan 0.000 0.465 57 I N -0.847 119.746 120.570 0.039 0.000 2.614 57 I HA -0.256 3.918 4.170 0.006 0.000 0.258 57 I C 1.867 177.976 176.117 -0.014 0.000 1.189 57 I CA 0.549 61.862 61.300 0.022 0.000 1.462 57 I CB -0.388 37.611 38.000 -0.002 0.000 1.092 57 I HN 0.349 nan 8.210 nan 0.000 0.442 58 c N 0.821 119.400 118.600 -0.035 0.000 2.448 58 c HA -0.024 4.550 4.570 0.006 0.000 0.280 58 c C 1.303 175.376 174.090 -0.030 0.000 1.398 58 c CA 0.102 56.404 56.329 -0.046 0.000 1.774 58 c CB -1.630 40.834 42.510 -0.075 0.000 1.888 58 c HN 0.495 nan 8.230 nan 0.000 0.519 59 E N -0.173 120.016 120.200 -0.018 0.000 2.259 59 E HA 0.424 4.777 4.350 0.006 0.000 0.257 59 E C 0.735 177.335 176.600 -0.001 0.000 0.998 59 E CA 0.066 56.459 56.400 -0.011 0.000 0.866 59 E CB 0.244 29.938 29.700 -0.011 0.000 1.220 59 E HN 0.117 nan 8.360 nan 0.000 0.415 60 N N 0.169 118.869 118.700 0.000 0.000 2.585 60 N HA -0.154 4.589 4.740 0.006 0.000 0.188 60 N C 1.725 177.240 175.510 0.008 0.000 1.102 60 N CA 1.539 54.592 53.050 0.004 0.000 0.920 60 N CB -0.987 37.502 38.487 0.003 0.000 0.963 60 N HN 0.519 nan 8.380 nan 0.000 0.447 61 K N 0.287 120.693 120.400 0.010 0.000 2.026 61 K HA -0.044 4.280 4.320 0.006 0.000 0.208 61 K C 1.506 178.118 176.600 0.021 0.000 1.048 61 K CA 1.693 57.989 56.287 0.014 0.000 0.929 61 K CB -0.402 32.107 32.500 0.015 0.000 0.713 61 K HN 0.604 nan 8.250 nan 0.000 0.439 62 N N -0.633 118.086 118.700 0.032 0.000 2.466 62 N HA 0.232 4.975 4.740 0.006 0.000 0.272 62 N C -0.515 175.026 175.510 0.051 0.000 1.455 62 N CA 0.439 53.518 53.050 0.049 0.000 0.875 62 N CB 0.967 39.505 38.487 0.085 0.000 1.372 62 N HN 0.517 nan 8.380 nan 0.000 0.492 63 G N -0.433 108.384 108.800 0.028 0.000 2.704 63 G HA2 0.470 4.433 3.960 0.006 0.000 0.293 63 G HA3 0.470 4.433 3.960 0.006 0.000 0.293 63 G C -1.540 173.369 174.900 0.015 0.000 1.421 63 G CA -0.714 44.398 45.100 0.019 0.000 0.870 63 G HN 0.232 nan 8.290 nan 0.000 0.492 64 N N 0.632 119.342 118.700 0.017 0.000 2.265 64 N HA 0.559 5.302 4.740 0.006 0.000 0.300 64 N C -2.874 172.663 175.510 0.046 0.000 1.148 64 N CA -1.539 51.527 53.050 0.027 0.000 0.772 64 N CB 3.194 41.700 38.487 0.032 0.000 1.434 64 N HN 0.184 nan 8.380 nan 0.000 0.481 65 P HA -0.037 nan 4.420 nan 0.000 0.265 65 P C -1.302 176.065 177.300 0.111 0.000 1.187 65 P CA 0.765 63.898 63.100 0.055 0.000 0.766 65 P CB 0.314 32.029 31.700 0.025 0.000 0.820 66 H N 2.806 121.869 119.070 -0.013 0.000 2.966 66 H HA 0.345 4.904 4.556 0.006 0.000 0.347 66 H C 0.499 175.819 175.328 -0.012 0.000 1.048 66 H CA -0.388 55.651 56.048 -0.015 0.000 1.295 66 H CB 0.713 30.464 29.762 -0.019 0.000 1.744 66 H HN 0.257 nan 8.280 nan 0.000 0.513 67 R N 1.462 121.675 120.500 -0.478 0.000 3.682 67 R HA -0.233 4.111 4.340 0.006 0.000 0.519 67 R C -0.441 175.784 176.300 -0.125 0.000 0.241 67 R CA 1.827 57.738 56.100 -0.315 0.000 1.619 67 R CB -1.367 28.724 30.300 -0.350 0.000 0.923 67 R HN 0.893 nan 8.270 nan 0.000 0.598 68 E N 3.022 123.176 120.200 -0.076 0.000 2.103 68 E HA 0.375 4.729 4.350 0.006 0.000 0.254 68 E C 0.415 177.010 176.600 -0.009 0.000 0.940 68 E CA 0.553 56.931 56.400 -0.037 0.000 0.771 68 E CB -0.076 29.604 29.700 -0.033 0.000 1.153 68 E HN 0.760 nan 8.360 nan 0.000 0.428 69 N N 2.353 121.052 118.700 -0.002 0.000 2.882 69 N HA -0.158 4.586 4.740 0.006 0.000 0.249 69 N C -0.401 175.130 175.510 0.035 0.000 1.079 69 N CA 1.353 54.408 53.050 0.009 0.000 0.800 69 N CB -2.212 36.273 38.487 -0.003 0.000 1.124 69 N HN 0.397 nan 8.380 nan 0.000 0.557 70 L N -1.354 119.908 121.223 0.064 0.000 2.304 70 L HA 0.832 5.175 4.340 0.006 0.000 0.268 70 L C 0.712 177.645 176.870 0.107 0.000 1.010 70 L CA -1.075 53.830 54.840 0.108 0.000 0.813 70 L CB 1.761 43.937 42.059 0.195 0.000 1.315 70 L HN 0.373 nan 8.230 nan 0.000 0.445 71 R N 1.029 121.570 120.500 0.068 0.000 2.621 71 R HA 0.597 4.941 4.340 0.006 0.000 0.284 71 R C -1.500 174.774 176.300 -0.044 0.000 0.998 71 R CA -0.738 55.380 56.100 0.030 0.000 0.895 71 R CB 2.923 33.222 30.300 -0.002 0.000 1.195 71 R HN 0.497 nan 8.270 nan 0.000 0.450 72 I N 1.614 122.146 120.570 -0.063 0.000 2.433 72 I HA 0.231 4.405 4.170 0.006 0.000 0.292 72 I C 0.110 176.195 176.117 -0.053 0.000 1.001 72 I CA -0.303 60.906 61.300 -0.152 0.000 1.119 72 I CB 1.837 39.659 38.000 -0.297 0.000 1.289 72 I HN 0.735 nan 8.210 nan 0.000 0.438 73 S N 5.800 121.488 115.700 -0.020 0.000 2.576 73 S HA 0.247 4.721 4.470 0.006 0.000 0.276 73 S C 0.666 175.289 174.600 0.038 0.000 1.339 73 S CA -0.448 57.793 58.200 0.069 0.000 1.039 73 S CB 1.408 64.755 63.200 0.244 0.000 0.902 73 S HN 0.758 nan 8.310 nan 0.000 0.516 74 K N 0.946 121.369 120.400 0.040 0.000 2.243 74 K HA 0.026 4.350 4.320 0.006 0.000 0.201 74 K C 1.002 177.592 176.600 -0.017 0.000 1.051 74 K CA 0.818 57.109 56.287 0.007 0.000 0.970 74 K CB -0.059 32.445 32.500 0.007 0.000 0.755 74 K HN 0.798 nan 8.250 nan 0.000 0.465 75 S N 0.149 115.837 115.700 -0.019 0.000 2.690 75 S HA 0.387 4.860 4.470 0.006 0.000 0.291 75 S C -0.095 174.389 174.600 -0.192 0.000 1.138 75 S CA -0.965 57.156 58.200 -0.132 0.000 1.013 75 S CB 1.941 65.007 63.200 -0.223 0.000 1.053 75 S HN -0.036 nan 8.310 nan 0.000 0.539 76 S N 0.942 116.423 115.700 -0.366 0.000 2.578 76 S HA 0.681 5.155 4.470 0.006 0.000 0.283 76 S C -1.066 173.162 174.600 -0.621 0.000 1.195 76 S CA -0.498 57.369 58.200 -0.555 0.000 1.050 76 S CB 0.053 62.571 63.200 -1.136 0.000 1.012 76 S HN 0.578 nan 8.310 nan 0.000 0.511 77 F N 0.717 120.502 119.950 -0.275 0.000 2.561 77 F HA 0.395 4.926 4.527 0.006 0.000 0.321 77 F C 0.555 176.441 175.800 0.143 0.000 1.065 77 F CA -0.995 57.013 58.000 0.012 0.000 0.934 77 F CB 1.142 40.168 39.000 0.045 0.000 1.215 77 F HN 0.299 nan 8.300 nan 0.000 0.471 78 Q N 2.359 122.457 119.800 0.497 0.000 2.296 78 Q HA 0.467 4.810 4.340 0.006 0.000 0.262 78 Q C -0.528 175.610 176.000 0.229 0.000 0.981 78 Q CA -0.274 55.794 55.803 0.441 0.000 0.905 78 Q CB 1.647 30.625 28.738 0.400 0.000 1.186 78 Q HN 0.586 nan 8.270 nan 0.000 0.399 79 V N -0.217 119.771 119.914 0.122 0.000 3.040 79 V HA 0.802 4.926 4.120 0.006 0.000 0.312 79 V C -0.431 175.637 176.094 -0.043 0.000 1.115 79 V CA -0.755 61.459 62.300 -0.142 0.000 0.998 79 V CB 2.412 34.096 31.823 -0.232 0.000 1.042 79 V HN 0.634 nan 8.190 nan 0.000 0.433 80 T N 1.787 116.301 114.554 -0.067 0.000 2.890 80 T HA 0.521 4.875 4.350 0.006 0.000 0.295 80 T C -0.263 174.450 174.700 0.023 0.000 0.993 80 T CA -0.267 61.909 62.100 0.125 0.000 0.979 80 T CB 1.372 70.497 68.868 0.429 0.000 0.967 80 T HN 0.932 nan 8.240 nan 0.000 0.441 81 T N 2.745 117.278 114.554 -0.035 0.000 2.767 81 T HA 0.352 4.706 4.350 0.006 0.000 0.288 81 T C -0.004 174.721 174.700 0.042 0.000 0.963 81 T CA -0.380 61.679 62.100 -0.068 0.000 1.019 81 T CB 0.125 68.949 68.868 -0.073 0.000 0.923 81 T HN 0.673 nan 8.240 nan 0.000 0.468 82 c N 3.644 122.256 118.600 0.020 0.000 2.264 82 c HA 0.645 5.219 4.570 0.006 0.000 0.324 82 c C 0.571 174.729 174.090 0.114 0.000 1.267 82 c CA -0.987 55.357 56.329 0.025 0.000 1.618 82 c CB -0.127 42.280 42.510 -0.171 0.000 2.278 82 c HN 0.703 nan 8.230 nan 0.000 0.499 83 K N 3.110 123.663 120.400 0.255 0.000 2.323 83 K HA 0.531 4.855 4.320 0.006 0.000 0.259 83 K C -0.629 176.178 176.600 0.345 0.000 0.947 83 K CA -0.569 55.876 56.287 0.264 0.000 0.819 83 K CB 1.429 34.022 32.500 0.156 0.000 1.109 83 K HN 0.670 nan 8.250 nan 0.000 0.429 84 L N 3.789 125.159 121.223 0.245 0.000 2.540 84 L HA 0.256 4.599 4.340 0.006 0.000 0.276 84 L C -0.149 176.720 176.870 -0.002 0.000 1.212 84 L CA 0.748 55.532 54.840 -0.093 0.000 0.893 84 L CB 0.068 42.051 42.059 -0.127 0.000 1.138 84 L HN 0.846 nan 8.230 nan 0.000 0.491 85 H N 4.100 123.069 119.070 -0.167 0.000 2.547 85 H HA 0.767 5.327 4.556 0.006 0.000 0.342 85 H C -0.086 175.179 175.328 -0.104 0.000 1.048 85 H CA 0.149 56.144 56.048 -0.090 0.000 1.204 85 H CB 1.143 30.875 29.762 -0.051 0.000 1.493 85 H HN 0.912 nan 8.280 nan 0.000 0.511 86 G N 1.821 110.313 108.800 -0.514 0.000 2.343 86 G HA2 0.141 4.104 3.960 0.006 0.000 0.465 86 G HA3 0.141 4.104 3.960 0.006 0.000 0.465 86 G C 0.559 175.322 174.900 -0.228 0.000 1.282 86 G CA -0.177 44.692 45.100 -0.384 0.000 0.996 86 G HN 0.947 nan 8.290 nan 0.000 0.521 87 G N -0.289 108.416 108.800 -0.159 0.000 2.417 87 G HA2 0.407 4.371 3.960 0.006 0.000 0.212 87 G HA3 0.407 4.371 3.960 0.006 0.000 0.212 87 G C 1.264 176.102 174.900 -0.104 0.000 1.187 87 G CA 1.875 46.912 45.100 -0.106 0.000 0.804 87 G HN 2.006 nan 8.290 nan 0.000 0.534 88 S N 1.173 116.819 115.700 -0.090 0.000 2.584 88 S HA 0.447 4.920 4.470 0.006 0.000 0.273 88 S C -1.475 172.972 174.600 -0.255 0.000 1.311 88 S CA -1.059 57.073 58.200 -0.113 0.000 1.034 88 S CB 2.040 65.272 63.200 0.052 0.000 0.939 88 S HN 0.144 nan 8.310 nan 0.000 0.513 89 P HA 0.154 nan 4.420 nan 0.000 0.245 89 P C -0.818 176.113 177.300 -0.615 0.000 1.212 89 P CA 0.071 62.789 63.100 -0.637 0.000 0.774 89 P CB -0.090 31.067 31.700 -0.904 0.000 0.999 90 W N 1.262 122.545 121.300 -0.028 0.000 2.438 90 W HA 0.421 5.085 4.660 0.006 0.000 0.324 90 W C -2.115 174.388 176.519 -0.027 0.000 1.119 90 W CA -2.937 54.397 57.345 -0.020 0.000 1.221 90 W CB -0.333 29.117 29.460 -0.016 0.000 1.253 90 W HN -0.223 nan 8.180 nan 0.000 0.555 91 P HA -0.032 nan 4.420 nan 0.000 0.266 91 P C -2.148 175.215 177.300 0.105 0.000 1.193 91 P CA -0.347 62.828 63.100 0.125 0.000 0.770 91 P CB -0.144 31.629 31.700 0.122 0.000 0.836 92 P HA 0.204 nan 4.420 nan 0.000 0.279 92 P C -0.987 176.309 177.300 -0.007 0.000 1.239 92 P CA -0.228 62.893 63.100 0.034 0.000 0.789 92 P CB 0.513 32.228 31.700 0.025 0.000 0.933 93 c N 2.641 121.229 118.600 -0.021 0.000 2.285 93 c HA 0.342 4.916 4.570 0.006 0.000 0.335 93 c C 0.336 174.306 174.090 -0.199 0.000 1.267 93 c CA -0.340 55.895 56.329 -0.155 0.000 1.762 93 c CB -0.713 41.748 42.510 -0.081 0.000 2.365 93 c HN 0.528 nan 8.230 nan 0.000 0.527 94 Q N 1.541 121.166 119.800 -0.291 0.000 2.271 94 Q HA 0.546 4.890 4.340 0.006 0.000 0.258 94 Q C -1.439 174.374 176.000 -0.311 0.000 0.936 94 Q CA -0.194 55.508 55.803 -0.168 0.000 0.909 94 Q CB 1.673 30.388 28.738 -0.038 0.000 1.253 94 Q HN 0.703 nan 8.270 nan 0.000 0.440 95 Y N -0.347 119.984 120.300 0.052 0.000 2.462 95 Y HA 0.429 4.983 4.550 0.006 0.000 0.346 95 Y C -0.128 175.791 175.900 0.032 0.000 0.976 95 Y CA -0.842 57.287 58.100 0.048 0.000 1.044 95 Y CB 1.750 40.227 38.460 0.029 0.000 1.230 95 Y HN 0.277 nan 8.280 nan 0.000 0.455 96 R N 1.024 121.645 120.500 0.200 0.000 2.312 96 R HA 0.861 5.204 4.340 0.006 0.000 0.311 96 R C -0.323 176.054 176.300 0.129 0.000 1.004 96 R CA -0.848 55.313 56.100 0.102 0.000 0.902 96 R CB 1.077 31.390 30.300 0.021 0.000 1.073 96 R HN 0.814 nan 8.270 nan 0.000 0.457 97 A N 1.542 124.426 122.820 0.108 0.000 2.310 97 A HA 0.648 4.971 4.320 0.006 0.000 0.299 97 A C -0.155 177.483 177.584 0.090 0.000 1.147 97 A CA -0.409 51.699 52.037 0.119 0.000 0.818 97 A CB 1.001 20.088 19.000 0.146 0.000 1.096 97 A HN 0.718 nan 8.150 nan 0.000 0.495 98 T N 2.023 116.631 114.554 0.090 0.000 2.930 98 T HA 0.557 4.910 4.350 0.006 0.000 0.313 98 T C -0.025 174.724 174.700 0.081 0.000 1.019 98 T CA 0.056 62.202 62.100 0.077 0.000 1.004 98 T CB 1.115 70.029 68.868 0.077 0.000 0.987 98 T HN 1.061 nan 8.240 nan 0.000 0.456 99 A N 2.772 125.640 122.820 0.081 0.000 2.363 99 A HA 0.846 5.170 4.320 0.006 0.000 0.270 99 A C 0.699 178.348 177.584 0.109 0.000 1.121 99 A CA -0.210 51.881 52.037 0.091 0.000 0.800 99 A CB 0.332 19.371 19.000 0.064 0.000 1.052 99 A HN 0.986 nan 8.150 nan 0.000 0.493 100 G N -0.596 108.289 108.800 0.141 0.000 2.727 100 G HA2 0.605 4.569 3.960 0.006 0.000 0.289 100 G HA3 0.605 4.569 3.960 0.006 0.000 0.289 100 G C -1.716 173.364 174.900 0.299 0.000 1.418 100 G CA -0.437 44.779 45.100 0.194 0.000 0.818 100 G HN 0.975 nan 8.290 nan 0.000 0.486 101 F N 1.169 121.185 119.950 0.111 0.000 2.941 101 F HA 0.703 5.234 4.527 0.006 0.000 0.359 101 F C -0.083 175.789 175.800 0.119 0.000 1.231 101 F CA -0.760 57.306 58.000 0.110 0.000 1.089 101 F CB 1.012 40.054 39.000 0.071 0.000 1.407 101 F HN 0.866 nan 8.300 nan 0.000 0.538 102 R N 2.733 123.122 120.500 -0.184 0.000 2.756 102 R HA 0.522 4.866 4.340 0.006 0.000 0.273 102 R C -1.425 174.822 176.300 -0.088 0.000 1.030 102 R CA -1.153 54.840 56.100 -0.178 0.000 0.887 102 R CB 0.621 30.917 30.300 -0.007 0.000 1.274 102 R HN 0.429 nan 8.270 nan 0.000 0.461 103 N N 0.336 119.000 118.700 -0.060 0.000 2.424 103 N HA 0.364 5.108 4.740 0.006 0.000 0.257 103 N C -0.056 175.471 175.510 0.029 0.000 1.250 103 N CA -0.359 52.710 53.050 0.032 0.000 0.946 103 N CB 1.176 39.649 38.487 -0.024 0.000 1.175 103 N HN 0.619 nan 8.380 nan 0.000 0.477 104 V N -3.436 116.497 119.914 0.033 0.000 2.960 104 V HA 0.753 4.877 4.120 0.006 0.000 0.315 104 V C -0.563 175.453 176.094 -0.129 0.000 1.087 104 V CA -1.011 61.265 62.300 -0.040 0.000 0.982 104 V CB 1.639 33.438 31.823 -0.040 0.000 1.039 104 V HN 0.406 nan 8.190 nan 0.000 0.437 105 V N 3.561 123.378 119.914 -0.162 0.000 2.448 105 V HA 0.770 4.894 4.120 0.006 0.000 0.295 105 V C -0.007 176.016 176.094 -0.119 0.000 1.025 105 V CA 0.020 62.209 62.300 -0.185 0.000 0.859 105 V CB 1.429 33.101 31.823 -0.251 0.000 0.988 105 V HN 1.199 nan 8.190 nan 0.000 0.431 106 V N 2.050 121.910 119.914 -0.089 0.000 3.130 106 V HA 1.053 5.177 4.120 0.006 0.000 0.310 106 V C -0.206 175.881 176.094 -0.013 0.000 1.158 106 V CA -0.972 61.276 62.300 -0.085 0.000 1.029 106 V CB 2.015 33.747 31.823 -0.153 0.000 1.057 106 V HN 1.038 nan 8.190 nan 0.000 0.436 107 A N 0.928 123.769 122.820 0.035 0.000 2.324 107 A HA 0.822 5.145 4.320 0.006 0.000 0.330 107 A C -0.275 177.292 177.584 -0.029 0.000 1.165 107 A CA -0.409 51.661 52.037 0.055 0.000 0.813 107 A CB 1.028 20.113 19.000 0.142 0.000 1.197 107 A HN 1.162 nan 8.150 nan 0.000 0.484 108 c N 0.859 119.436 118.600 -0.038 0.000 2.391 108 c HA 0.742 5.315 4.570 0.006 0.000 0.339 108 c C 0.289 174.353 174.090 -0.045 0.000 1.205 108 c CA -0.346 55.942 56.329 -0.069 0.000 1.937 108 c CB 0.848 43.314 42.510 -0.075 0.000 2.341 108 c HN 0.932 nan 8.230 nan 0.000 0.516 109 E N 1.494 121.662 120.200 -0.053 0.000 2.246 109 E HA 0.258 4.612 4.350 0.006 0.000 0.266 109 E C -0.736 175.830 176.600 -0.056 0.000 0.880 109 E CA -0.323 56.054 56.400 -0.039 0.000 0.762 109 E CB 0.709 30.399 29.700 -0.017 0.000 1.180 109 E HN 0.696 nan 8.360 nan 0.000 0.416 110 N N 2.826 121.497 118.700 -0.049 0.000 2.699 110 N HA -0.248 4.495 4.740 0.006 0.000 0.256 110 N C 0.545 176.006 175.510 -0.082 0.000 0.993 110 N CA 1.418 54.435 53.050 -0.055 0.000 0.759 110 N CB -1.022 37.437 38.487 -0.047 0.000 0.906 110 N HN 1.002 nan 8.380 nan 0.000 0.541 111 G N -1.666 107.084 108.800 -0.083 0.000 2.168 111 G HA2 -0.320 3.644 3.960 0.006 0.000 0.263 111 G HA3 -0.320 3.644 3.960 0.006 0.000 0.263 111 G C 0.023 174.829 174.900 -0.157 0.000 0.977 111 G CA 0.827 45.866 45.100 -0.102 0.000 0.659 111 G HN 0.475 nan 8.290 nan 0.000 0.533 112 L N 0.256 121.370 121.223 -0.183 0.000 2.354 112 L HA 0.575 4.918 4.340 0.006 0.000 0.269 112 L C -2.358 174.401 176.870 -0.186 0.000 1.005 112 L CA -2.744 51.934 54.840 -0.270 0.000 0.819 112 L CB 2.355 44.143 42.059 -0.453 0.000 1.311 112 L HN -0.200 nan 8.230 nan 0.000 0.423 113 P HA 0.070 nan 4.420 nan 0.000 0.276 113 P C 0.214 177.252 177.300 -0.437 0.000 1.235 113 P CA -0.168 62.671 63.100 -0.435 0.000 0.772 113 P CB 1.118 32.333 31.700 -0.809 0.000 0.871 114 V N -0.332 119.427 119.914 -0.258 0.000 3.398 114 V HA 0.401 4.525 4.120 0.006 0.000 0.298 114 V C -0.127 176.100 176.094 0.222 0.000 1.496 114 V CA 0.219 62.533 62.300 0.025 0.000 1.044 114 V CB -0.830 31.044 31.823 0.085 0.000 0.880 114 V HN 0.573 nan 8.190 nan 0.000 0.443 115 H N -0.051 119.035 119.070 0.027 0.000 3.029 115 H HA 0.718 5.277 4.556 0.006 0.000 0.358 115 H C -1.826 173.586 175.328 0.141 0.000 1.129 115 H CA -0.566 55.579 56.048 0.161 0.000 1.230 115 H CB 1.970 31.782 29.762 0.082 0.000 1.827 115 H HN 0.271 nan 8.280 nan 0.000 0.530 116 L N 3.807 124.714 121.223 -0.527 0.000 2.313 116 L HA 0.341 4.685 4.340 0.006 0.000 0.283 116 L C -0.631 175.785 176.870 -0.757 0.000 1.013 116 L CA -0.607 53.913 54.840 -0.535 0.000 0.816 116 L CB 1.222 42.861 42.059 -0.699 0.000 1.236 116 L HN 0.755 nan 8.230 nan 0.000 0.419 117 D N 3.510 123.657 120.400 -0.421 0.000 2.342 117 D HA 0.026 4.669 4.640 0.006 0.000 0.260 117 D C 0.602 176.847 176.300 -0.092 0.000 1.278 117 D CA 0.241 54.138 54.000 -0.173 0.000 0.910 117 D CB 1.005 41.781 40.800 -0.041 0.000 1.079 117 D HN 0.525 nan 8.370 nan 0.000 0.496 118 Q N 1.975 121.756 119.800 -0.032 0.000 2.378 118 Q HA -0.089 4.255 4.340 0.006 0.000 0.205 118 Q C 1.898 177.932 176.000 0.057 0.000 0.954 118 Q CA 0.500 56.345 55.803 0.070 0.000 0.901 118 Q CB 0.016 28.792 28.738 0.062 0.000 0.981 118 Q HN 0.658 nan 8.270 nan 0.000 0.483 119 S N 1.411 117.115 115.700 0.007 0.000 2.387 119 S HA -0.192 4.282 4.470 0.006 0.000 0.230 119 S C 1.986 176.539 174.600 -0.079 0.000 1.035 119 S CA 1.448 59.642 58.200 -0.010 0.000 1.014 119 S CB -0.890 62.311 63.200 0.001 0.000 0.836 119 S HN 0.575 nan 8.310 nan 0.000 0.466 120 I N -2.711 117.728 120.570 -0.218 0.000 3.083 120 I HA 0.204 4.378 4.170 0.006 0.000 0.273 120 I C 1.425 177.230 176.117 -0.520 0.000 1.297 120 I CA 0.991 62.050 61.300 -0.401 0.000 1.452 120 I CB -0.539 37.127 38.000 -0.556 0.000 1.078 120 I HN 0.161 nan 8.210 nan 0.000 0.484 121 F N 1.035 120.967 119.950 -0.029 0.000 2.704 121 F HA 0.358 4.889 4.527 0.006 0.000 0.304 121 F C 1.146 176.944 175.800 -0.002 0.000 1.094 121 F CA -0.527 57.460 58.000 -0.020 0.000 1.275 121 F CB 0.208 39.183 39.000 -0.040 0.000 1.073 121 F HN -0.216 nan 8.300 nan 0.000 0.586 122 R N 2.196 122.770 120.500 0.123 0.000 2.351 122 R HA 0.594 4.937 4.340 0.006 0.000 0.321 122 R C 0.255 176.594 176.300 0.064 0.000 1.182 122 R CA 0.105 56.257 56.100 0.088 0.000 1.011 122 R CB 0.035 30.370 30.300 0.058 0.000 1.048 122 R HN 0.228 nan 8.270 nan 0.000 0.490 123 R N 0.000 120.547 120.500 0.078 0.000 2.786 123 R HA 0.000 4.344 4.340 0.006 0.000 0.208 123 R CA 0.000 56.136 56.100 0.060 0.000 0.921 123 R CB 0.000 nan 30.300 nan 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535