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 1qma_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPIAEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNFG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.011 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 5 P HA 0.067 nan 4.420 nan 0.000 0.270 5 P C 0.514 177.792 177.300 -0.035 0.000 1.227 5 P CA -0.265 62.828 63.100 -0.012 0.000 0.788 5 P CB 0.522 32.222 31.700 -0.001 0.000 0.926 6 I N 0.809 121.357 120.570 -0.036 0.000 2.394 6 I HA -0.237 3.934 4.170 0.001 0.000 0.251 6 I C 1.964 178.005 176.117 -0.126 0.000 1.136 6 I CA 1.779 63.042 61.300 -0.061 0.000 1.425 6 I CB -0.357 37.629 38.000 -0.023 0.000 1.079 6 I HN 0.405 nan 8.210 nan 0.000 0.425 7 A N -0.092 122.664 122.820 -0.107 0.000 1.929 7 A HA -0.174 4.147 4.320 0.001 0.000 0.216 7 A C 2.178 179.647 177.584 -0.192 0.000 1.176 7 A CA 1.571 53.518 52.037 -0.151 0.000 0.628 7 A CB -0.581 18.389 19.000 -0.051 0.000 0.816 7 A HN 0.544 nan 8.150 nan 0.000 0.444 8 E N -0.237 119.886 120.200 -0.127 0.000 2.072 8 E HA -0.207 4.144 4.350 0.001 0.000 0.191 8 E C 2.252 178.679 176.600 -0.288 0.000 0.985 8 E CA 1.169 57.448 56.400 -0.201 0.000 0.801 8 E CB -0.225 29.459 29.700 -0.026 0.000 0.750 8 E HN 0.712 nan 8.360 nan 0.000 0.452 9 Q N 0.602 120.288 119.800 -0.190 0.000 2.014 9 Q HA -0.201 4.139 4.340 0.001 0.000 0.207 9 Q C 2.377 178.235 176.000 -0.237 0.000 0.993 9 Q CA 1.518 57.220 55.803 -0.170 0.000 0.850 9 Q CB -0.269 28.401 28.738 -0.114 0.000 0.916 9 Q HN 0.327 nan 8.270 nan 0.000 0.417 10 I N 0.344 120.718 120.570 -0.327 0.000 2.179 10 I HA -0.222 3.948 4.170 0.001 0.000 0.242 10 I C 2.406 178.278 176.117 -0.408 0.000 1.088 10 I CA 1.153 62.180 61.300 -0.455 0.000 1.357 10 I CB -0.843 36.651 38.000 -0.843 0.000 1.051 10 I HN 0.306 nan 8.210 nan 0.000 0.409 11 G N 0.815 109.314 108.800 -0.501 0.000 2.514 11 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 11 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 11 G C 1.743 176.397 174.900 -0.410 0.000 1.198 11 G CA 1.286 46.037 45.100 -0.583 0.000 0.780 11 G HN 0.456 nan 8.290 nan 0.000 0.565 12 S N 0.997 116.390 115.700 -0.512 0.000 2.383 12 S HA -0.130 4.341 4.470 0.001 0.000 0.229 12 S C 2.607 177.181 174.600 -0.044 0.000 1.030 12 S CA 1.555 59.675 58.200 -0.134 0.000 1.002 12 S CB -0.366 62.772 63.200 -0.104 0.000 0.829 12 S HN 0.353 nan 8.310 nan 0.000 0.467 13 S N 1.386 117.039 115.700 -0.080 0.000 2.368 13 S HA -0.003 4.468 4.470 0.001 0.000 0.224 13 S C 1.477 176.077 174.600 -0.001 0.000 1.029 13 S CA 1.010 59.188 58.200 -0.036 0.000 0.988 13 S CB -0.498 62.665 63.200 -0.060 0.000 0.838 13 S HN 0.537 nan 8.310 nan 0.000 0.462 14 F N 3.211 123.090 119.950 -0.117 0.000 2.069 14 F HA -0.150 4.378 4.527 0.002 0.000 0.298 14 F C 1.963 177.727 175.800 -0.060 0.000 1.113 14 F CA 1.667 59.611 58.000 -0.094 0.000 1.214 14 F CB -0.526 38.367 39.000 -0.178 0.000 0.978 14 F HN 0.259 nan 8.300 nan 0.000 0.474 15 I N -0.792 119.702 120.570 -0.126 0.000 2.493 15 I HA -0.192 3.978 4.170 0.001 0.000 0.254 15 I C 2.334 178.498 176.117 0.077 0.000 1.160 15 I CA 1.684 62.936 61.300 -0.079 0.000 1.445 15 I CB -0.993 37.177 38.000 0.283 0.000 1.086 15 I HN 0.401 nan 8.210 nan 0.000 0.433 16 Q N 0.745 120.588 119.800 0.073 0.000 2.050 16 Q HA -0.320 4.021 4.340 0.001 0.000 0.202 16 Q C 2.313 178.327 176.000 0.023 0.000 0.980 16 Q CA 2.128 57.981 55.803 0.085 0.000 0.840 16 Q CB -0.325 28.453 28.738 0.066 0.000 0.898 16 Q HN 0.746 nan 8.270 nan 0.000 0.424 17 H N -0.499 118.471 119.070 -0.167 0.000 2.267 17 H HA -0.226 4.331 4.556 0.001 0.000 0.297 17 H C 1.763 176.908 175.328 -0.305 0.000 1.080 17 H CA 2.363 58.281 56.048 -0.216 0.000 1.278 17 H CB -0.795 28.824 29.762 -0.239 0.000 1.365 17 H HN 0.423 nan 8.280 nan 0.000 0.489 18 Y N 0.084 119.960 120.300 -0.707 0.000 2.053 18 Y HA -0.378 4.173 4.550 0.001 0.000 0.277 18 Y C 2.046 177.621 175.900 -0.542 0.000 1.159 18 Y CA 2.384 59.990 58.100 -0.822 0.000 1.125 18 Y CB -0.905 36.818 38.460 -1.229 0.000 0.969 18 Y HN 0.304 nan 8.280 nan 0.000 0.492 19 Y N 0.247 120.431 120.300 -0.194 0.000 2.352 19 Y HA -0.217 4.334 4.550 0.001 0.000 0.292 19 Y C 2.782 178.610 175.900 -0.121 0.000 1.136 19 Y CA 1.545 59.535 58.100 -0.185 0.000 1.227 19 Y CB -0.828 37.606 38.460 -0.042 0.000 0.991 19 Y HN 0.291 nan 8.280 nan 0.000 0.545 20 Q N 0.716 120.516 119.800 -0.000 0.000 2.050 20 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 20 Q C 2.115 178.060 176.000 -0.092 0.000 0.980 20 Q CA 1.600 57.390 55.803 -0.021 0.000 0.840 20 Q CB -0.360 28.366 28.738 -0.021 0.000 0.898 20 Q HN 0.533 nan 8.270 nan 0.000 0.424 21 L N -0.279 120.797 121.223 -0.245 0.000 2.056 21 L HA -0.162 4.179 4.340 0.001 0.000 0.207 21 L C 2.493 179.237 176.870 -0.210 0.000 1.078 21 L CA 0.946 55.622 54.840 -0.275 0.000 0.749 21 L CB -0.586 41.199 42.059 -0.457 0.000 0.901 21 L HN 0.195 nan 8.230 nan 0.000 0.433 22 F N 1.524 121.226 119.950 -0.413 0.000 2.069 22 F HA -0.286 4.241 4.527 0.001 0.000 0.298 22 F C 2.262 178.037 175.800 -0.043 0.000 1.113 22 F CA 1.953 59.786 58.000 -0.278 0.000 1.214 22 F CB -0.238 38.512 39.000 -0.417 0.000 0.978 22 F HN 0.144 nan 8.300 nan 0.000 0.474 23 D N -0.418 120.150 120.400 0.279 0.000 2.144 23 D HA -0.154 4.487 4.640 0.001 0.000 0.199 23 D C 1.794 178.165 176.300 0.117 0.000 0.984 23 D CA 1.200 55.334 54.000 0.223 0.000 0.834 23 D CB -0.251 40.668 40.800 0.197 0.000 0.955 23 D HN 0.361 nan 8.370 nan 0.000 0.465 24 N N 0.014 118.743 118.700 0.048 0.000 2.531 24 N HA -0.034 4.707 4.740 0.001 0.000 0.223 24 N C 0.029 175.528 175.510 -0.018 0.000 1.023 24 N CA 0.417 53.476 53.050 0.015 0.000 1.124 24 N CB -0.008 38.478 38.487 -0.001 0.000 1.427 24 N HN 0.131 nan 8.380 nan 0.000 0.558 25 D N 0.626 120.991 120.400 -0.059 0.000 2.462 25 D HA 0.125 4.766 4.640 0.001 0.000 0.249 25 D C 0.220 176.437 176.300 -0.138 0.000 1.117 25 D CA -0.603 53.348 54.000 -0.082 0.000 0.900 25 D CB 0.440 41.200 40.800 -0.066 0.000 1.039 25 D HN 0.172 nan 8.370 nan 0.000 0.516 26 R N 1.516 121.908 120.500 -0.180 0.000 2.449 26 R HA 0.088 4.428 4.340 0.001 0.000 0.262 26 R C 0.209 176.356 176.300 -0.256 0.000 1.006 26 R CA 0.208 56.133 56.100 -0.292 0.000 1.104 26 R CB -0.345 29.675 30.300 -0.467 0.000 1.206 26 R HN 0.284 nan 8.270 nan 0.000 0.538 27 T N -3.390 111.061 114.554 -0.172 0.000 3.105 27 T HA 0.170 4.521 4.350 0.001 0.000 0.253 27 T C 0.964 175.613 174.700 -0.085 0.000 1.047 27 T CA -0.358 61.669 62.100 -0.121 0.000 0.944 27 T CB 0.508 69.317 68.868 -0.099 0.000 1.016 27 T HN 0.122 nan 8.240 nan 0.000 0.544 28 Q N -0.030 119.710 119.800 -0.101 0.000 2.189 28 Q HA 0.440 4.781 4.340 0.001 0.000 0.223 28 Q C 1.793 177.741 176.000 -0.086 0.000 0.828 28 Q CA -0.003 55.754 55.803 -0.076 0.000 0.967 28 Q CB 0.307 28.997 28.738 -0.081 0.000 1.139 28 Q HN 0.482 nan 8.270 nan 0.000 0.497 29 L N -0.288 120.870 121.223 -0.109 0.000 2.156 29 L HA -0.046 4.295 4.340 0.001 0.000 0.208 29 L C 2.111 179.050 176.870 0.115 0.000 1.095 29 L CA 1.228 56.032 54.840 -0.060 0.000 0.770 29 L CB -0.514 41.494 42.059 -0.084 0.000 0.914 29 L HN 0.269 nan 8.230 nan 0.000 0.439 30 G N -0.059 108.817 108.800 0.128 0.000 2.469 30 G HA2 -0.332 3.628 3.960 0.001 0.000 0.220 30 G HA3 -0.332 3.628 3.960 0.001 0.000 0.220 30 G C 1.708 176.707 174.900 0.166 0.000 1.136 30 G CA 0.867 46.081 45.100 0.189 0.000 0.759 30 G HN 0.486 nan 8.290 nan 0.000 0.562 31 A N 0.835 123.713 122.820 0.096 0.000 2.070 31 A HA 0.068 4.389 4.320 0.001 0.000 0.220 31 A C 2.288 179.931 177.584 0.099 0.000 1.159 31 A CA 1.462 53.555 52.037 0.092 0.000 0.656 31 A CB -0.360 18.690 19.000 0.083 0.000 0.800 31 A HN 0.875 nan 8.150 nan 0.000 0.453 32 I N -5.002 115.601 120.570 0.054 0.000 3.578 32 I HA 0.227 4.397 4.170 0.001 0.000 0.295 32 I C -0.112 175.930 176.117 -0.125 0.000 1.280 32 I CA -0.056 61.260 61.300 0.025 0.000 1.347 32 I CB -0.157 37.897 38.000 0.090 0.000 1.051 32 I HN 0.113 nan 8.210 nan 0.000 0.460 33 Y N 2.260 122.667 120.300 0.179 0.000 2.420 33 Y HA 0.643 5.194 4.550 0.001 0.000 0.334 33 Y C 0.578 176.535 175.900 0.095 0.000 1.094 33 Y CA -1.736 56.449 58.100 0.142 0.000 1.126 33 Y CB 1.074 39.617 38.460 0.138 0.000 1.217 33 Y HN 0.014 nan 8.280 nan 0.000 0.462 34 I N -2.046 118.678 120.570 0.258 0.000 3.660 34 I HA 0.500 4.670 4.170 0.001 0.000 0.285 34 I C -0.133 176.067 176.117 0.137 0.000 1.266 34 I CA -0.787 60.604 61.300 0.151 0.000 0.987 34 I CB 1.201 39.260 38.000 0.099 0.000 1.417 34 I HN 0.469 nan 8.210 nan 0.000 0.590 35 D N 0.840 121.293 120.400 0.088 0.000 2.277 35 D HA 0.084 4.725 4.640 0.001 0.000 0.208 35 D C 1.492 177.827 176.300 0.058 0.000 0.962 35 D CA 1.033 55.072 54.000 0.065 0.000 0.865 35 D CB 0.090 40.917 40.800 0.046 0.000 0.939 35 D HN 0.625 nan 8.370 nan 0.000 0.510 36 A N 0.183 123.041 122.820 0.064 0.000 2.345 36 A HA 0.234 4.555 4.320 0.001 0.000 0.225 36 A C 0.810 178.439 177.584 0.076 0.000 1.243 36 A CA -0.303 51.769 52.037 0.058 0.000 0.875 36 A CB 0.128 19.158 19.000 0.050 0.000 0.929 36 A HN 0.026 nan 8.150 nan 0.000 0.502 37 S N -0.538 115.222 115.700 0.099 0.000 2.572 37 S HA 0.296 4.766 4.470 0.001 0.000 0.279 37 S C -0.163 174.487 174.600 0.083 0.000 1.341 37 S CA -0.106 58.169 58.200 0.127 0.000 1.043 37 S CB 0.870 64.192 63.200 0.202 0.000 0.887 37 S HN 0.498 nan 8.310 nan 0.000 0.516 38 C N 4.230 123.592 119.300 0.104 0.000 2.396 38 C HA 0.753 5.213 4.460 0.001 0.000 0.321 38 C C -0.838 174.232 174.990 0.132 0.000 1.233 38 C CA -0.723 58.354 59.018 0.099 0.000 1.440 38 C CB 0.089 27.884 27.740 0.091 0.000 2.110 38 C HN 0.830 nan 8.230 nan 0.000 0.473 39 L N 5.606 126.924 121.223 0.158 0.000 2.362 39 L HA 0.734 5.074 4.340 0.001 0.000 0.275 39 L C -0.215 176.852 176.870 0.328 0.000 0.998 39 L CA 0.405 55.388 54.840 0.239 0.000 0.820 39 L CB 2.177 44.364 42.059 0.213 0.000 1.270 39 L HN 0.723 nan 8.230 nan 0.000 0.415 40 T N 5.058 119.801 114.554 0.315 0.000 2.842 40 T HA 0.243 4.593 4.350 0.001 0.000 0.308 40 T C -1.272 173.682 174.700 0.423 0.000 1.041 40 T CA -0.044 62.245 62.100 0.316 0.000 0.964 40 T CB 0.357 69.329 68.868 0.173 0.000 0.972 40 T HN 0.565 nan 8.240 nan 0.000 0.460 41 W N 4.038 125.560 121.300 0.371 0.000 2.294 41 W HA 0.243 4.903 4.660 0.001 0.000 0.314 41 W C -0.265 176.483 176.519 0.381 0.000 1.044 41 W CA -0.474 57.115 57.345 0.407 0.000 1.284 41 W CB 0.385 30.042 29.460 0.328 0.000 1.231 41 W HN 0.648 nan 8.180 nan 0.000 0.419 42 E N 3.288 123.554 120.200 0.110 0.000 2.297 42 E HA -0.216 4.135 4.350 0.001 0.000 0.228 42 E C 1.054 177.758 176.600 0.173 0.000 1.213 42 E CA 1.685 58.166 56.400 0.134 0.000 0.712 42 E CB -1.315 28.535 29.700 0.250 0.000 1.202 42 E HN 1.002 nan 8.360 nan 0.000 0.376 43 G N -0.201 108.679 108.800 0.133 0.000 2.212 43 G HA2 -0.397 3.563 3.960 0.001 0.000 0.266 43 G HA3 -0.397 3.563 3.960 0.001 0.000 0.266 43 G C 0.217 175.181 174.900 0.106 0.000 0.978 43 G CA 0.849 46.009 45.100 0.100 0.000 0.632 43 G HN 0.481 nan 8.290 nan 0.000 0.537 44 Q N 0.302 120.202 119.800 0.167 0.000 2.293 44 Q HA 0.626 4.967 4.340 0.001 0.000 0.261 44 Q C -0.249 175.727 176.000 -0.041 0.000 0.960 44 Q CA -0.562 55.271 55.803 0.050 0.000 0.882 44 Q CB 0.775 29.582 28.738 0.114 0.000 1.275 44 Q HN 0.453 nan 8.270 nan 0.000 0.445 45 Q N 3.037 122.688 119.800 -0.249 0.000 2.303 45 Q HA 0.376 4.717 4.340 0.001 0.000 0.257 45 Q C -1.455 174.248 176.000 -0.496 0.000 0.941 45 Q CA -0.240 55.439 55.803 -0.206 0.000 0.931 45 Q CB 1.089 29.771 28.738 -0.095 0.000 1.215 45 Q HN 0.501 nan 8.270 nan 0.000 0.437 46 F N 1.639 121.622 119.950 0.055 0.000 2.477 46 F HA 0.335 4.862 4.527 0.001 0.000 0.335 46 F C 0.013 175.815 175.800 0.005 0.000 1.130 46 F CA -0.738 57.273 58.000 0.019 0.000 0.948 46 F CB 1.605 40.605 39.000 -0.001 0.000 1.154 46 F HN 0.297 nan 8.300 nan 0.000 0.439 47 Q N 2.124 121.988 119.800 0.108 0.000 2.333 47 Q HA 0.656 4.997 4.340 0.001 0.000 0.265 47 Q C 0.029 176.061 176.000 0.054 0.000 0.989 47 Q CA -0.795 55.047 55.803 0.065 0.000 0.842 47 Q CB 2.225 30.982 28.738 0.032 0.000 1.262 47 Q HN 0.989 nan 8.270 nan 0.000 0.451 48 G N 1.718 110.542 108.800 0.040 0.000 2.692 48 G HA2 -0.250 3.711 3.960 0.001 0.000 0.686 48 G HA3 -0.250 3.711 3.960 0.001 0.000 0.686 48 G C 0.067 174.971 174.900 0.005 0.000 1.243 48 G CA -0.158 44.960 45.100 0.030 0.000 0.782 48 G HN 0.678 nan 8.290 nan 0.000 0.625 49 K N 0.719 121.129 120.400 0.018 0.000 2.015 49 K HA -0.070 4.250 4.320 0.001 0.000 0.216 49 K C 3.072 179.662 176.600 -0.017 0.000 1.052 49 K CA 2.937 59.232 56.287 0.013 0.000 0.937 49 K CB -0.428 32.113 32.500 0.068 0.000 0.719 49 K HN 1.261 nan 8.250 nan 0.000 0.446 50 A N 0.769 123.587 122.820 -0.003 0.000 1.892 50 A HA -0.217 4.104 4.320 0.001 0.000 0.218 50 A C 2.353 179.922 177.584 -0.025 0.000 1.188 50 A CA 2.391 54.420 52.037 -0.013 0.000 0.631 50 A CB -1.120 17.879 19.000 -0.001 0.000 0.822 50 A HN 0.548 nan 8.150 nan 0.000 0.447 51 A N -0.358 122.465 122.820 0.005 0.000 1.902 51 A HA -0.058 4.263 4.320 0.001 0.000 0.217 51 A C 2.141 179.703 177.584 -0.037 0.000 1.181 51 A CA 1.513 53.579 52.037 0.049 0.000 0.623 51 A CB -0.597 18.491 19.000 0.147 0.000 0.818 51 A HN 0.526 nan 8.150 nan 0.000 0.443 52 I N -0.457 120.052 120.570 -0.103 0.000 2.142 52 I HA -0.213 3.958 4.170 0.001 0.000 0.240 52 I C 2.344 178.292 176.117 -0.281 0.000 1.078 52 I CA 1.291 62.439 61.300 -0.253 0.000 1.343 52 I CB -0.429 37.328 38.000 -0.405 0.000 1.046 52 I HN 0.152 nan 8.210 nan 0.000 0.405 53 V N 0.688 120.492 119.914 -0.184 0.000 2.343 53 V HA -0.257 3.864 4.120 0.001 0.000 0.247 53 V C 2.573 178.549 176.094 -0.197 0.000 1.051 53 V CA 1.931 64.142 62.300 -0.149 0.000 1.036 53 V CB -0.762 31.020 31.823 -0.068 0.000 0.654 53 V HN 0.496 nan 8.190 nan 0.000 0.451 54 E N 1.143 121.238 120.200 -0.175 0.000 2.085 54 E HA -0.314 4.036 4.350 0.001 0.000 0.194 54 E C 2.224 178.646 176.600 -0.296 0.000 0.994 54 E CA 2.040 58.327 56.400 -0.188 0.000 0.801 54 E CB -0.080 29.552 29.700 -0.114 0.000 0.743 54 E HN 0.530 nan 8.360 nan 0.000 0.453 55 K N 0.744 120.881 120.400 -0.440 0.000 2.097 55 K HA -0.065 4.256 4.320 0.001 0.000 0.205 55 K C 2.316 178.518 176.600 -0.662 0.000 1.050 55 K CA 1.167 57.038 56.287 -0.695 0.000 0.938 55 K CB -0.426 31.242 32.500 -1.386 0.000 0.718 55 K HN 0.213 nan 8.250 nan 0.000 0.442 56 L N 0.668 121.550 121.223 -0.568 0.000 2.156 56 L HA -0.031 4.310 4.340 0.001 0.000 0.208 56 L C 2.350 178.910 176.870 -0.516 0.000 1.095 56 L CA 1.193 55.689 54.840 -0.573 0.000 0.770 56 L CB -0.597 41.179 42.059 -0.472 0.000 0.914 56 L HN 0.304 nan 8.230 nan 0.000 0.439 57 S N -0.879 114.576 115.700 -0.408 0.000 2.461 57 S HA -0.106 4.364 4.470 0.001 0.000 0.228 57 S C 2.051 176.446 174.600 -0.342 0.000 1.005 57 S CA 0.774 58.765 58.200 -0.348 0.000 0.942 57 S CB -0.226 62.823 63.200 -0.250 0.000 0.776 57 S HN 0.477 nan 8.310 nan 0.000 0.514 58 S N 1.098 116.592 115.700 -0.344 0.000 2.528 58 S HA 0.293 4.764 4.470 0.001 0.000 0.219 58 S C 0.620 175.020 174.600 -0.334 0.000 0.985 58 S CA -0.559 57.466 58.200 -0.291 0.000 0.914 58 S CB -0.831 62.224 63.200 -0.243 0.000 0.776 58 S HN 0.521 nan 8.310 nan 0.000 0.526 59 L N 3.202 124.150 121.223 -0.459 0.000 2.540 59 L HA 0.208 4.548 4.340 0.001 0.000 0.276 59 L C -1.990 174.537 176.870 -0.572 0.000 1.212 59 L CA -1.193 53.362 54.840 -0.473 0.000 0.893 59 L CB -0.153 41.614 42.059 -0.486 0.000 1.138 59 L HN 0.160 nan 8.230 nan 0.000 0.491 60 P HA 0.192 nan 4.420 nan 0.000 0.238 60 P C -1.113 176.213 177.300 0.044 0.000 1.794 60 P CA 0.002 63.032 63.100 -0.117 0.000 1.088 60 P CB -0.451 31.247 31.700 -0.003 0.000 1.923 61 F N -0.849 119.105 119.950 0.008 0.000 2.741 61 F HA 0.432 4.960 4.527 0.001 0.000 0.311 61 F C 0.573 176.375 175.800 0.004 0.000 1.149 61 F CA -0.995 57.017 58.000 0.020 0.000 0.930 61 F CB 0.748 39.776 39.000 0.046 0.000 1.312 61 F HN -0.078 nan 8.300 nan 0.000 0.450 62 Q N 0.099 120.079 119.800 0.299 0.000 2.471 62 Q HA 0.404 4.745 4.340 0.001 0.000 0.241 62 Q C -0.487 175.665 176.000 0.252 0.000 0.886 62 Q CA -0.078 55.832 55.803 0.177 0.000 0.953 62 Q CB 0.706 29.499 28.738 0.092 0.000 1.108 62 Q HN 0.334 nan 8.270 nan 0.000 0.575 63 K N 0.893 121.443 120.400 0.251 0.000 2.371 63 K HA 0.605 4.925 4.320 0.001 0.000 0.251 63 K C -1.379 175.241 176.600 0.034 0.000 0.934 63 K CA -0.574 55.802 56.287 0.148 0.000 0.798 63 K CB 2.986 35.528 32.500 0.070 0.000 1.204 63 K HN 0.075 nan 8.250 nan 0.000 0.427 64 I N 0.702 121.252 120.570 -0.032 0.000 2.752 64 I HA 0.215 4.386 4.170 0.001 0.000 0.295 64 I C -1.563 174.506 176.117 -0.080 0.000 1.219 64 I CA -0.418 60.735 61.300 -0.245 0.000 1.030 64 I CB 2.350 39.999 38.000 -0.585 0.000 1.259 64 I HN 0.559 nan 8.210 nan 0.000 0.423 65 Q N 5.141 124.843 119.800 -0.163 0.000 2.347 65 Q HA 0.502 4.843 4.340 0.001 0.000 0.271 65 Q C -1.888 174.023 176.000 -0.149 0.000 1.064 65 Q CA -0.680 55.094 55.803 -0.048 0.000 0.800 65 Q CB 1.813 30.533 28.738 -0.031 0.000 1.304 65 Q HN 0.722 nan 8.270 nan 0.000 0.438 66 H N 0.204 119.254 119.070 -0.034 0.000 2.621 66 H HA 0.611 5.168 4.556 0.001 0.000 0.360 66 H C -0.935 174.367 175.328 -0.043 0.000 1.163 66 H CA -0.397 55.620 56.048 -0.051 0.000 1.194 66 H CB 2.140 31.785 29.762 -0.195 0.000 1.649 66 H HN 0.621 nan 8.280 nan 0.000 0.532 67 S N 1.322 117.083 115.700 0.102 0.000 2.538 67 S HA 0.561 5.031 4.470 0.001 0.000 0.288 67 S C -0.768 173.803 174.600 -0.050 0.000 1.108 67 S CA -0.917 57.290 58.200 0.011 0.000 0.971 67 S CB 0.934 64.129 63.200 -0.008 0.000 1.041 67 S HN 0.475 nan 8.310 nan 0.000 0.483 68 I N 3.189 123.712 120.570 -0.079 0.000 2.312 68 I HA 0.233 4.404 4.170 0.001 0.000 0.291 68 I C 1.148 177.203 176.117 -0.103 0.000 1.031 68 I CA -0.281 60.952 61.300 -0.112 0.000 1.293 68 I CB 1.296 39.272 38.000 -0.041 0.000 1.403 68 I HN 0.829 nan 8.210 nan 0.000 0.484 69 T N 4.620 119.076 114.554 -0.162 0.000 2.937 69 T HA 0.242 4.593 4.350 0.001 0.000 0.260 69 T C 0.548 175.189 174.700 -0.098 0.000 1.051 69 T CA 0.613 62.634 62.100 -0.131 0.000 1.141 69 T CB 0.179 68.943 68.868 -0.173 0.000 0.879 69 T HN 0.688 nan 8.240 nan 0.000 0.459 70 A N 1.439 124.195 122.820 -0.107 0.000 2.577 70 A HA 0.633 4.953 4.320 0.001 0.000 0.297 70 A C -1.720 175.829 177.584 -0.058 0.000 1.060 70 A CA -1.064 50.932 52.037 -0.068 0.000 0.697 70 A CB 1.215 20.173 19.000 -0.071 0.000 1.281 70 A HN 0.286 nan 8.150 nan 0.000 0.402 71 Q N 1.654 121.432 119.800 -0.037 0.000 2.274 71 Q HA 0.624 4.964 4.340 0.001 0.000 0.268 71 Q C -1.864 174.008 176.000 -0.213 0.000 1.015 71 Q CA -0.807 54.954 55.803 -0.071 0.000 0.775 71 Q CB 2.429 31.208 28.738 0.069 0.000 1.256 71 Q HN 0.490 nan 8.270 nan 0.000 0.442 72 D N 2.588 122.795 120.400 -0.321 0.000 2.308 72 D HA 0.377 5.018 4.640 0.001 0.000 0.242 72 D C -1.005 174.971 176.300 -0.539 0.000 1.059 72 D CA -0.287 53.522 54.000 -0.318 0.000 0.830 72 D CB 1.306 42.022 40.800 -0.141 0.000 1.161 72 D HN 0.543 nan 8.370 nan 0.000 0.494 73 H N 0.632 119.720 119.070 0.029 0.000 2.572 73 H HA 0.495 5.051 4.556 0.001 0.000 0.359 73 H C -0.387 174.945 175.328 0.007 0.000 1.134 73 H CA -0.569 55.491 56.048 0.020 0.000 1.187 73 H CB 1.966 31.726 29.762 -0.003 0.000 1.597 73 H HN 0.070 nan 8.280 nan 0.000 0.524 74 Q N 2.289 122.156 119.800 0.112 0.000 2.345 74 Q HA 0.319 4.659 4.340 0.001 0.000 0.275 74 Q C -2.808 173.227 176.000 0.059 0.000 1.063 74 Q CA -2.255 53.587 55.803 0.066 0.000 0.819 74 Q CB 3.305 32.068 28.738 0.042 0.000 1.356 74 Q HN 0.432 nan 8.270 nan 0.000 0.418 75 P HA 0.073 nan 4.420 nan 0.000 0.277 75 P C -0.668 176.666 177.300 0.056 0.000 1.240 75 P CA -0.134 62.997 63.100 0.051 0.000 0.798 75 P CB 1.063 32.791 31.700 0.045 0.000 0.979 76 T N -1.957 112.638 114.554 0.069 0.000 2.937 76 T HA 0.491 4.841 4.350 0.001 0.000 0.283 76 T C -1.911 172.822 174.700 0.055 0.000 1.012 76 T CA -1.935 60.200 62.100 0.059 0.000 0.997 76 T CB 0.595 69.502 68.868 0.064 0.000 1.136 76 T HN 0.123 nan 8.240 nan 0.000 0.551 77 P HA 0.094 nan 4.420 nan 0.000 0.220 77 P C 0.460 177.782 177.300 0.038 0.000 1.152 77 P CA 0.730 63.852 63.100 0.037 0.000 0.812 77 P CB 0.007 31.724 31.700 0.028 0.000 0.792 78 D N -0.720 119.704 120.400 0.040 0.000 2.352 78 D HA 0.084 4.725 4.640 0.001 0.000 0.236 78 D C 0.130 176.459 176.300 0.049 0.000 1.148 78 D CA 0.091 54.113 54.000 0.037 0.000 0.844 78 D CB -0.312 40.507 40.800 0.031 0.000 0.933 78 D HN -0.075 nan 8.370 nan 0.000 0.507 79 S N -0.750 114.993 115.700 0.072 0.000 3.482 79 S HA -0.171 4.300 4.470 0.001 0.000 0.294 79 S C 0.487 175.197 174.600 0.185 0.000 1.244 79 S CA 0.205 58.471 58.200 0.110 0.000 0.911 79 S CB -1.835 61.406 63.200 0.068 0.000 1.070 79 S HN 0.476 nan 8.310 nan 0.000 0.614 80 C N 0.681 120.081 119.300 0.166 0.000 2.328 80 C HA 0.796 5.257 4.460 0.001 0.000 0.378 80 C C 0.710 175.821 174.990 0.202 0.000 1.249 80 C CA -0.648 58.507 59.018 0.229 0.000 2.204 80 C CB 0.542 28.367 27.740 0.142 0.000 2.218 80 C HN 0.584 nan 8.230 nan 0.000 0.564 81 I N 1.356 122.034 120.570 0.181 0.000 2.509 81 I HA 0.474 4.645 4.170 0.001 0.000 0.293 81 I C -0.804 175.361 176.117 0.080 0.000 1.020 81 I CA -0.141 61.193 61.300 0.057 0.000 1.088 81 I CB 1.286 39.205 38.000 -0.135 0.000 1.267 81 I HN 0.416 nan 8.210 nan 0.000 0.430 82 I N 4.698 125.324 120.570 0.093 0.000 2.362 82 I HA 0.332 4.503 4.170 0.001 0.000 0.289 82 I C -0.386 175.820 176.117 0.149 0.000 0.994 82 I CA -0.073 61.292 61.300 0.108 0.000 1.158 82 I CB 1.627 39.671 38.000 0.074 0.000 1.315 82 I HN 0.428 nan 8.210 nan 0.000 0.451 83 S N 7.451 123.283 115.700 0.219 0.000 2.530 83 S HA 0.584 5.054 4.470 0.001 0.000 0.322 83 S C -0.523 174.190 174.600 0.188 0.000 1.085 83 S CA -0.589 57.769 58.200 0.264 0.000 1.096 83 S CB 1.290 64.798 63.200 0.514 0.000 0.988 83 S HN 0.550 nan 8.310 nan 0.000 0.466 84 M N 4.184 123.790 119.600 0.009 0.000 2.243 84 M HA 0.541 5.021 4.480 0.001 0.000 0.324 84 M C -1.558 174.751 176.300 0.014 0.000 1.031 84 M CA -0.512 54.802 55.300 0.022 0.000 0.949 84 M CB 1.111 33.697 32.600 -0.023 0.000 1.615 84 M HN 0.380 nan 8.290 nan 0.000 0.430 85 V N 4.821 124.781 119.914 0.077 0.000 2.513 85 V HA 0.617 4.738 4.120 0.001 0.000 0.299 85 V C -0.976 175.044 176.094 -0.124 0.000 1.035 85 V CA -0.752 61.577 62.300 0.049 0.000 0.889 85 V CB 2.011 34.002 31.823 0.281 0.000 0.988 85 V HN 0.638 nan 8.190 nan 0.000 0.440 86 V N 4.362 124.132 119.914 -0.242 0.000 2.540 86 V HA 1.032 5.152 4.120 0.001 0.000 0.302 86 V C 0.170 175.893 176.094 -0.619 0.000 1.035 86 V CA 0.757 62.774 62.300 -0.471 0.000 0.873 86 V CB 1.258 32.895 31.823 -0.310 0.000 0.992 86 V HN 1.067 nan 8.190 nan 0.000 0.428 87 G N 4.946 113.124 108.800 -1.037 0.000 2.772 87 G HA2 0.584 4.545 3.960 0.001 0.000 0.284 87 G HA3 0.584 4.545 3.960 0.001 0.000 0.284 87 G C -1.527 172.978 174.900 -0.657 0.000 1.217 87 G CA -0.480 44.119 45.100 -0.835 0.000 0.831 87 G HN 0.688 nan 8.290 nan 0.000 0.523 88 Q N -1.015 118.658 119.800 -0.213 0.000 2.377 88 Q HA 0.578 4.918 4.340 0.001 0.000 0.279 88 Q C -1.583 174.524 176.000 0.177 0.000 1.049 88 Q CA -0.760 55.053 55.803 0.017 0.000 0.825 88 Q CB 3.039 31.745 28.738 -0.053 0.000 1.401 88 Q HN 0.684 nan 8.270 nan 0.000 0.404 89 L N -1.453 119.812 121.223 0.071 0.000 2.415 89 L HA 0.783 5.124 4.340 0.001 0.000 0.256 89 L C -1.277 175.507 176.870 -0.145 0.000 1.010 89 L CA -0.802 53.935 54.840 -0.172 0.000 0.826 89 L CB 1.987 43.774 42.059 -0.453 0.000 1.405 89 L HN 0.470 nan 8.230 nan 0.000 0.410 90 K N 1.348 121.629 120.400 -0.199 0.000 2.613 90 K HA 0.860 5.180 4.320 0.001 0.000 0.248 90 K C -1.465 175.024 176.600 -0.185 0.000 0.959 90 K CA -0.474 55.735 56.287 -0.129 0.000 0.855 90 K CB 1.784 34.240 32.500 -0.073 0.000 1.143 90 K HN 1.048 nan 8.250 nan 0.000 0.437 91 A N 4.465 127.186 122.820 -0.164 0.000 2.274 91 A HA 0.379 4.700 4.320 0.001 0.000 0.309 91 A C 0.100 177.657 177.584 -0.045 0.000 1.226 91 A CA -0.256 51.662 52.037 -0.197 0.000 0.853 91 A CB 0.298 19.190 19.000 -0.180 0.000 1.146 91 A HN 1.053 nan 8.150 nan 0.000 0.518 92 D N 1.213 121.608 120.400 -0.009 0.000 4.078 92 D HA -0.210 4.431 4.640 0.001 0.000 0.196 92 D C 0.230 176.540 176.300 0.017 0.000 0.717 92 D CA 1.973 55.994 54.000 0.034 0.000 0.950 92 D CB -0.235 40.610 40.800 0.075 0.000 0.423 92 D HN 0.641 nan 8.370 nan 0.000 0.373 93 E N 1.703 121.919 120.200 0.027 0.000 2.685 93 E HA 0.172 4.523 4.350 0.001 0.000 0.208 93 E C -0.723 175.893 176.600 0.027 0.000 0.996 93 E CA -0.062 56.351 56.400 0.022 0.000 1.054 93 E CB 0.067 29.782 29.700 0.024 0.000 1.075 93 E HN 0.281 nan 8.360 nan 0.000 0.460 94 D N 1.037 121.454 120.400 0.029 0.000 2.354 94 D HA 0.222 4.863 4.640 0.001 0.000 0.247 94 D C -2.203 174.117 176.300 0.033 0.000 1.138 94 D CA -1.769 52.254 54.000 0.039 0.000 0.958 94 D CB 0.202 41.033 40.800 0.052 0.000 1.144 94 D HN -0.132 nan 8.370 nan 0.000 0.458 95 P HA 0.058 nan 4.420 nan 0.000 0.266 95 P C 0.109 177.432 177.300 0.038 0.000 1.195 95 P CA -0.011 63.117 63.100 0.047 0.000 0.768 95 P CB 0.368 32.112 31.700 0.074 0.000 0.838 96 I N 2.646 123.226 120.570 0.018 0.000 2.919 96 I HA -0.128 4.042 4.170 0.001 0.000 0.303 96 I C 0.935 177.065 176.117 0.021 0.000 1.221 96 I CA 1.363 62.666 61.300 0.004 0.000 1.444 96 I CB -0.170 37.824 38.000 -0.010 0.000 1.331 96 I HN 0.242 nan 8.210 nan 0.000 0.572 97 M N 4.181 123.792 119.600 0.019 0.000 2.530 97 M HA 0.437 4.918 4.480 0.001 0.000 0.307 97 M C 0.241 176.534 176.300 -0.011 0.000 1.161 97 M CA -0.468 54.838 55.300 0.011 0.000 0.903 97 M CB 2.170 34.818 32.600 0.080 0.000 1.711 97 M HN 0.664 nan 8.290 nan 0.000 0.451 98 G N 1.463 110.202 108.800 -0.100 0.000 2.572 98 G HA2 0.608 4.568 3.960 0.001 0.000 0.261 98 G HA3 0.608 4.568 3.960 0.001 0.000 0.261 98 G C -1.258 173.568 174.900 -0.124 0.000 1.197 98 G CA -0.198 44.798 45.100 -0.172 0.000 0.870 98 G HN 0.722 nan 8.290 nan 0.000 0.548 99 F N -1.434 118.287 119.950 -0.381 0.000 2.678 99 F HA 0.648 5.176 4.527 0.001 0.000 0.308 99 F C -1.436 173.983 175.800 -0.636 0.000 1.118 99 F CA -1.502 56.225 58.000 -0.454 0.000 0.959 99 F CB 1.205 40.058 39.000 -0.245 0.000 1.305 99 F HN 0.501 nan 8.300 nan 0.000 0.443 100 H N 1.319 120.233 119.070 -0.260 0.000 2.495 100 H HA 0.648 5.205 4.556 0.001 0.000 0.348 100 H C -1.194 174.071 175.328 -0.105 0.000 1.113 100 H CA -0.690 55.217 56.048 -0.235 0.000 1.195 100 H CB 1.999 31.623 29.762 -0.229 0.000 1.521 100 H HN 0.782 nan 8.280 nan 0.000 0.509 101 Q N 2.788 122.650 119.800 0.103 0.000 2.284 101 Q HA 0.416 4.756 4.340 0.001 0.000 0.269 101 Q C -1.692 174.218 176.000 -0.148 0.000 1.026 101 Q CA -0.883 54.942 55.803 0.038 0.000 0.831 101 Q CB 2.314 31.219 28.738 0.279 0.000 1.322 101 Q HN 0.550 nan 8.270 nan 0.000 0.419 102 M N 4.157 123.558 119.600 -0.331 0.000 2.395 102 M HA 0.554 5.034 4.480 0.001 0.000 0.307 102 M C -2.035 174.016 176.300 -0.414 0.000 1.091 102 M CA -0.426 54.722 55.300 -0.254 0.000 0.919 102 M CB 1.248 33.795 32.600 -0.089 0.000 1.662 102 M HN 0.695 nan 8.290 nan 0.000 0.440 103 F N 4.292 124.296 119.950 0.091 0.000 2.565 103 F HA 0.602 5.130 4.527 0.001 0.000 0.313 103 F C -0.823 174.993 175.800 0.026 0.000 1.091 103 F CA -0.897 57.141 58.000 0.064 0.000 0.915 103 F CB 1.716 40.748 39.000 0.054 0.000 1.208 103 F HN 0.428 nan 8.300 nan 0.000 0.453 104 L N 4.530 125.874 121.223 0.202 0.000 2.319 104 L HA 0.663 5.003 4.340 0.001 0.000 0.281 104 L C -1.384 175.529 176.870 0.072 0.000 1.005 104 L CA -0.395 54.518 54.840 0.122 0.000 0.828 104 L CB 1.012 43.134 42.059 0.106 0.000 1.227 104 L HN 0.513 nan 8.230 nan 0.000 0.415 105 L N 4.716 125.968 121.223 0.049 0.000 2.325 105 L HA 0.639 4.980 4.340 0.001 0.000 0.278 105 L C -0.351 176.668 176.870 0.250 0.000 1.023 105 L CA -0.740 54.135 54.840 0.059 0.000 0.811 105 L CB 1.627 43.666 42.059 -0.033 0.000 1.249 105 L HN 0.579 nan 8.230 nan 0.000 0.431 106 K N 2.010 122.515 120.400 0.175 0.000 2.468 106 K HA 0.257 4.577 4.320 0.001 0.000 0.252 106 K C -1.077 175.345 176.600 -0.297 0.000 0.932 106 K CA -0.710 55.582 56.287 0.007 0.000 0.794 106 K CB 1.854 34.345 32.500 -0.014 0.000 1.241 106 K HN 0.550 nan 8.250 nan 0.000 0.428 107 N N 5.364 123.567 118.700 -0.828 0.000 2.402 107 N HA 0.195 4.936 4.740 0.001 0.000 0.252 107 N C -1.165 174.058 175.510 -0.478 0.000 1.118 107 N CA 0.015 52.446 53.050 -1.033 0.000 0.945 107 N CB 0.183 37.775 38.487 -1.492 0.000 1.147 107 N HN 0.524 nan 8.380 nan 0.000 0.495 108 I N 2.591 122.975 120.570 -0.309 0.000 2.418 108 I HA 0.185 4.356 4.170 0.001 0.000 0.287 108 I C 0.171 176.205 176.117 -0.139 0.000 1.008 108 I CA -0.604 60.592 61.300 -0.173 0.000 1.104 108 I CB 1.024 38.965 38.000 -0.099 0.000 1.264 108 I HN 0.559 nan 8.210 nan 0.000 0.438 109 N N 4.457 123.089 118.700 -0.115 0.000 2.740 109 N HA -0.212 4.528 4.740 0.001 0.000 0.248 109 N C -0.741 174.716 175.510 -0.089 0.000 1.062 109 N CA 0.376 53.377 53.050 -0.083 0.000 0.704 109 N CB -0.838 37.619 38.487 -0.051 0.000 0.968 109 N HN 0.720 nan 8.380 nan 0.000 0.547 110 D N -2.355 117.968 120.400 -0.128 0.000 2.907 110 D HA -0.176 4.464 4.640 0.001 0.000 0.226 110 D C -0.192 176.039 176.300 -0.116 0.000 1.141 110 D CA 1.656 55.582 54.000 -0.124 0.000 0.779 110 D CB -1.244 39.516 40.800 -0.066 0.000 1.095 110 D HN 0.762 nan 8.370 nan 0.000 0.430 111 A N -0.663 122.056 122.820 -0.167 0.000 2.520 111 A HA 0.575 4.896 4.320 0.001 0.000 0.298 111 A C -1.163 176.321 177.584 -0.167 0.000 1.051 111 A CA -0.758 51.226 52.037 -0.088 0.000 0.690 111 A CB 0.995 19.983 19.000 -0.019 0.000 1.281 111 A HN 0.083 nan 8.150 nan 0.000 0.402 112 W N 2.339 123.621 121.300 -0.031 0.000 2.437 112 W HA 0.464 5.125 4.660 0.001 0.000 0.312 112 W C 0.399 176.872 176.519 -0.076 0.000 1.242 112 W CA 0.019 57.326 57.345 -0.062 0.000 1.340 112 W CB 1.413 30.833 29.460 -0.066 0.000 1.327 112 W HN 0.672 nan 8.180 nan 0.000 0.476 113 V N 1.510 121.467 119.914 0.073 0.000 2.881 113 V HA 0.537 4.658 4.120 0.001 0.000 0.316 113 V C -0.384 175.673 176.094 -0.061 0.000 1.070 113 V CA -1.665 60.648 62.300 0.021 0.000 0.976 113 V CB 1.330 33.174 31.823 0.036 0.000 1.038 113 V HN 0.505 nan 8.190 nan 0.000 0.446 114 C N 3.893 123.147 119.300 -0.076 0.000 2.303 114 C HA 0.575 5.036 4.460 0.001 0.000 0.341 114 C C 1.888 176.996 174.990 0.196 0.000 1.244 114 C CA 0.564 59.572 59.018 -0.017 0.000 1.765 114 C CB -0.148 27.627 27.740 0.059 0.000 2.379 114 C HN 1.203 nan 8.230 nan 0.000 0.530 115 T N 1.988 116.636 114.554 0.156 0.000 3.010 115 T HA 0.135 4.485 4.350 0.001 0.000 0.252 115 T C 0.470 175.290 174.700 0.199 0.000 1.047 115 T CA 0.603 62.805 62.100 0.170 0.000 1.140 115 T CB -0.064 68.869 68.868 0.107 0.000 0.885 115 T HN 0.722 nan 8.240 nan 0.000 0.464 116 N N 2.010 120.830 118.700 0.200 0.000 2.461 116 N HA 0.400 5.140 4.740 0.001 0.000 0.284 116 N C -2.203 173.436 175.510 0.214 0.000 1.049 116 N CA -0.344 52.814 53.050 0.180 0.000 0.889 116 N CB 2.312 40.872 38.487 0.121 0.000 1.365 116 N HN 0.297 nan 8.380 nan 0.000 0.499 117 D N 2.745 123.280 120.400 0.224 0.000 2.757 117 D HA 0.451 5.092 4.640 0.001 0.000 0.249 117 D C -1.072 175.307 176.300 0.131 0.000 1.168 117 D CA -0.230 53.881 54.000 0.185 0.000 0.870 117 D CB 1.434 42.485 40.800 0.419 0.000 1.411 117 D HN 0.321 nan 8.370 nan 0.000 0.525 118 M N 3.428 123.042 119.600 0.024 0.000 2.321 118 M HA 0.426 4.907 4.480 0.001 0.000 0.315 118 M C -1.144 175.178 176.300 0.037 0.000 1.052 118 M CA -1.034 54.303 55.300 0.061 0.000 0.936 118 M CB 2.405 35.017 32.600 0.018 0.000 1.639 118 M HN 0.359 nan 8.290 nan 0.000 0.433 119 F N 3.160 123.054 119.950 -0.093 0.000 2.532 119 F HA 0.774 5.302 4.527 0.001 0.000 0.321 119 F C -1.117 174.526 175.800 -0.262 0.000 1.089 119 F CA -0.532 57.324 58.000 -0.240 0.000 0.926 119 F CB 1.245 39.917 39.000 -0.547 0.000 1.168 119 F HN 0.407 nan 8.300 nan 0.000 0.459 120 R N 6.017 125.922 120.500 -0.991 0.000 2.548 120 R HA 0.416 4.757 4.340 0.001 0.000 0.280 120 R C -1.337 174.463 176.300 -0.834 0.000 1.061 120 R CA -0.808 54.879 56.100 -0.689 0.000 0.915 120 R CB 2.046 32.181 30.300 -0.276 0.000 1.210 120 R HN 0.783 nan 8.270 nan 0.000 0.442 121 L N 1.798 122.706 121.223 -0.525 0.000 2.464 121 L HA 0.326 4.667 4.340 0.001 0.000 0.264 121 L C 1.225 178.003 176.870 -0.154 0.000 1.199 121 L CA -0.231 54.473 54.840 -0.225 0.000 0.818 121 L CB 0.576 42.685 42.059 0.083 0.000 1.102 121 L HN 0.652 nan 8.230 nan 0.000 0.473 122 A N 1.890 124.584 122.820 -0.210 0.000 2.346 122 A HA 0.234 4.555 4.320 0.001 0.000 0.255 122 A C 1.225 178.669 177.584 -0.234 0.000 1.113 122 A CA -0.248 51.692 52.037 -0.162 0.000 0.798 122 A CB 0.087 18.966 19.000 -0.202 0.000 1.073 122 A HN 0.747 nan 8.150 nan 0.000 0.502 123 L N -1.070 120.093 121.223 -0.099 0.000 1.997 123 L HA -0.179 4.161 4.340 0.001 0.000 0.227 123 L C 0.615 177.511 176.870 0.044 0.000 1.087 123 L CA 2.129 56.956 54.840 -0.021 0.000 0.797 123 L CB -1.664 40.395 42.059 -0.000 0.000 0.902 123 L HN 0.852 nan 8.230 nan 0.000 0.441 124 H N -1.679 117.407 119.070 0.027 0.000 4.353 124 H HA -0.070 4.486 4.556 0.001 0.000 0.354 124 H C 0.145 175.503 175.328 0.050 0.000 0.855 124 H CA 0.379 56.449 56.048 0.037 0.000 1.032 124 H CB -1.316 28.461 29.762 0.025 0.000 1.242 124 H HN 0.261 nan 8.280 nan 0.000 0.350 125 N N 1.237 120.040 118.700 0.172 0.000 2.422 125 N HA 0.136 4.876 4.740 0.001 0.000 0.181 125 N C -0.363 175.329 175.510 0.302 0.000 1.080 125 N CA 0.803 53.959 53.050 0.176 0.000 0.893 125 N CB 0.643 39.205 38.487 0.124 0.000 0.973 125 N HN 0.349 nan 8.380 nan 0.000 0.456 126 F N -0.720 119.282 119.950 0.086 0.000 2.660 126 F HA 0.451 4.979 4.527 0.001 0.000 0.320 126 F C -0.038 175.799 175.800 0.061 0.000 1.099 126 F CA 0.059 58.095 58.000 0.060 0.000 1.061 126 F CB 0.750 39.774 39.000 0.041 0.000 1.300 126 F HN 0.147 nan 8.300 nan 0.000 0.479 127 G N 0.000 108.490 108.800 -0.517 0.000 5.446 127 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 127 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 127 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925