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_B 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 -0.005 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 5 P HA 0.070 nan 4.420 nan 0.000 0.270 5 P C 0.495 177.773 177.300 -0.035 0.000 1.227 5 P CA -0.270 62.823 63.100 -0.012 0.000 0.788 5 P CB 0.511 32.211 31.700 -0.001 0.000 0.926 6 I N 0.839 121.387 120.570 -0.036 0.000 2.394 6 I HA -0.235 3.909 4.170 -0.044 0.000 0.251 6 I C 1.964 178.006 176.117 -0.126 0.000 1.136 6 I CA 1.777 63.041 61.300 -0.061 0.000 1.425 6 I CB -0.366 37.620 38.000 -0.023 0.000 1.079 6 I HN 0.405 nan 8.210 nan 0.000 0.425 7 A N -0.102 122.654 122.820 -0.107 0.000 1.929 7 A HA -0.174 4.119 4.320 -0.044 0.000 0.216 7 A C 2.182 179.651 177.584 -0.193 0.000 1.176 7 A CA 1.579 53.525 52.037 -0.151 0.000 0.628 7 A CB -0.586 18.383 19.000 -0.051 0.000 0.816 7 A HN 0.544 nan 8.150 nan 0.000 0.444 8 E N -0.242 119.881 120.200 -0.128 0.000 2.072 8 E HA -0.206 4.117 4.350 -0.044 0.000 0.191 8 E C 2.253 178.680 176.600 -0.288 0.000 0.985 8 E CA 1.167 57.445 56.400 -0.204 0.000 0.801 8 E CB -0.223 29.460 29.700 -0.028 0.000 0.750 8 E HN 0.713 nan 8.360 nan 0.000 0.452 9 Q N 0.595 120.281 119.800 -0.191 0.000 2.014 9 Q HA -0.201 4.113 4.340 -0.044 0.000 0.207 9 Q C 2.376 178.234 176.000 -0.236 0.000 0.993 9 Q CA 1.516 57.218 55.803 -0.169 0.000 0.850 9 Q CB -0.266 28.404 28.738 -0.113 0.000 0.916 9 Q HN 0.325 nan 8.270 nan 0.000 0.417 10 I N 0.348 120.722 120.570 -0.326 0.000 2.179 10 I HA -0.221 3.923 4.170 -0.044 0.000 0.242 10 I C 2.409 178.281 176.117 -0.407 0.000 1.088 10 I CA 1.147 62.176 61.300 -0.453 0.000 1.357 10 I CB -0.851 36.643 38.000 -0.843 0.000 1.051 10 I HN 0.306 nan 8.210 nan 0.000 0.409 11 G N 0.888 109.388 108.800 -0.500 0.000 2.514 11 G HA2 -0.292 3.641 3.960 -0.044 0.000 0.217 11 G HA3 -0.292 3.641 3.960 -0.044 0.000 0.217 11 G C 1.745 176.402 174.900 -0.406 0.000 1.198 11 G CA 1.329 46.080 45.100 -0.581 0.000 0.780 11 G HN 0.467 nan 8.290 nan 0.000 0.565 12 S N 0.980 116.376 115.700 -0.507 0.000 2.383 12 S HA -0.127 4.316 4.470 -0.044 0.000 0.229 12 S C 2.586 177.161 174.600 -0.043 0.000 1.030 12 S CA 1.570 59.691 58.200 -0.131 0.000 1.002 12 S CB -0.381 62.759 63.200 -0.100 0.000 0.829 12 S HN 0.349 nan 8.310 nan 0.000 0.467 13 S N 1.439 117.092 115.700 -0.079 0.000 2.368 13 S HA -0.001 4.442 4.470 -0.044 0.000 0.224 13 S C 1.469 176.068 174.600 -0.003 0.000 1.029 13 S CA 1.038 59.216 58.200 -0.037 0.000 0.988 13 S CB -0.514 62.650 63.200 -0.060 0.000 0.838 13 S HN 0.537 nan 8.310 nan 0.000 0.462 14 F N 3.214 123.093 119.950 -0.117 0.000 2.069 14 F HA -0.149 4.345 4.527 -0.055 0.000 0.298 14 F C 1.964 177.727 175.800 -0.061 0.000 1.113 14 F CA 1.660 59.604 58.000 -0.094 0.000 1.214 14 F CB -0.523 38.369 39.000 -0.179 0.000 0.978 14 F HN 0.258 nan 8.300 nan 0.000 0.474 15 I N -0.791 119.702 120.570 -0.129 0.000 2.493 15 I HA -0.192 3.952 4.170 -0.044 0.000 0.254 15 I C 2.334 178.497 176.117 0.076 0.000 1.160 15 I CA 1.681 62.932 61.300 -0.080 0.000 1.445 15 I CB -0.991 37.178 38.000 0.282 0.000 1.086 15 I HN 0.400 nan 8.210 nan 0.000 0.433 16 Q N 0.745 120.588 119.800 0.072 0.000 2.050 16 Q HA -0.321 3.993 4.340 -0.044 0.000 0.202 16 Q C 2.313 178.326 176.000 0.022 0.000 0.980 16 Q CA 2.133 57.986 55.803 0.084 0.000 0.840 16 Q CB -0.324 28.453 28.738 0.065 0.000 0.898 16 Q HN 0.746 nan 8.270 nan 0.000 0.424 17 H N -0.511 118.458 119.070 -0.168 0.000 2.267 17 H HA -0.225 4.303 4.556 -0.046 0.000 0.297 17 H C 1.762 176.907 175.328 -0.306 0.000 1.080 17 H CA 2.360 58.277 56.048 -0.218 0.000 1.278 17 H CB -0.784 28.834 29.762 -0.240 0.000 1.365 17 H HN 0.424 nan 8.280 nan 0.000 0.489 18 Y N 0.084 119.961 120.300 -0.705 0.000 2.053 18 Y HA -0.375 4.152 4.550 -0.038 0.000 0.277 18 Y C 2.042 177.617 175.900 -0.542 0.000 1.159 18 Y CA 2.370 59.977 58.100 -0.821 0.000 1.125 18 Y CB -0.907 36.816 38.460 -1.228 0.000 0.969 18 Y HN 0.301 nan 8.280 nan 0.000 0.492 19 Y N 0.283 120.466 120.300 -0.194 0.000 2.352 19 Y HA -0.221 4.297 4.550 -0.053 0.000 0.292 19 Y C 2.786 178.613 175.900 -0.121 0.000 1.136 19 Y CA 1.558 59.547 58.100 -0.185 0.000 1.227 19 Y CB -0.840 37.595 38.460 -0.040 0.000 0.991 19 Y HN 0.294 nan 8.280 nan 0.000 0.545 20 Q N 0.710 120.509 119.800 -0.001 0.000 2.050 20 Q HA -0.178 4.136 4.340 -0.044 0.000 0.202 20 Q C 2.116 178.060 176.000 -0.093 0.000 0.980 20 Q CA 1.598 57.389 55.803 -0.021 0.000 0.840 20 Q CB -0.358 28.367 28.738 -0.021 0.000 0.898 20 Q HN 0.534 nan 8.270 nan 0.000 0.424 21 L N -0.274 120.802 121.223 -0.245 0.000 2.056 21 L HA -0.161 4.153 4.340 -0.044 0.000 0.207 21 L C 2.494 179.238 176.870 -0.210 0.000 1.078 21 L CA 0.940 55.615 54.840 -0.275 0.000 0.749 21 L CB -0.589 41.196 42.059 -0.457 0.000 0.901 21 L HN 0.194 nan 8.230 nan 0.000 0.433 22 F N 1.532 121.234 119.950 -0.413 0.000 2.069 22 F HA -0.290 4.216 4.527 -0.035 0.000 0.298 22 F C 2.265 178.039 175.800 -0.043 0.000 1.113 22 F CA 1.968 59.800 58.000 -0.279 0.000 1.214 22 F CB -0.242 38.507 39.000 -0.418 0.000 0.978 22 F HN 0.145 nan 8.300 nan 0.000 0.474 23 D N -0.445 120.122 120.400 0.278 0.000 2.144 23 D HA -0.150 4.464 4.640 -0.044 0.000 0.199 23 D C 1.794 178.164 176.300 0.117 0.000 0.984 23 D CA 1.176 55.310 54.000 0.224 0.000 0.834 23 D CB -0.245 40.673 40.800 0.197 0.000 0.955 23 D HN 0.360 nan 8.370 nan 0.000 0.465 24 N N 0.014 118.743 118.700 0.049 0.000 2.531 24 N HA -0.035 4.679 4.740 -0.044 0.000 0.223 24 N C 0.029 175.528 175.510 -0.017 0.000 1.023 24 N CA 0.408 53.467 53.050 0.015 0.000 1.124 24 N CB -0.008 38.479 38.487 -0.000 0.000 1.427 24 N HN 0.123 nan 8.380 nan 0.000 0.558 25 D N 0.658 121.023 120.400 -0.058 0.000 2.462 25 D HA 0.124 4.737 4.640 -0.044 0.000 0.249 25 D C 0.237 176.455 176.300 -0.137 0.000 1.117 25 D CA -0.594 53.357 54.000 -0.081 0.000 0.900 25 D CB 0.432 41.192 40.800 -0.066 0.000 1.039 25 D HN 0.171 nan 8.370 nan 0.000 0.516 26 R N 1.540 121.932 120.500 -0.179 0.000 2.449 26 R HA 0.080 4.393 4.340 -0.044 0.000 0.262 26 R C 0.281 176.428 176.300 -0.256 0.000 1.006 26 R CA 0.260 56.186 56.100 -0.291 0.000 1.104 26 R CB -0.351 29.669 30.300 -0.466 0.000 1.206 26 R HN 0.283 nan 8.270 nan 0.000 0.538 27 T N -3.360 111.092 114.554 -0.171 0.000 3.105 27 T HA 0.167 4.490 4.350 -0.044 0.000 0.253 27 T C 0.950 175.599 174.700 -0.085 0.000 1.047 27 T CA -0.346 61.681 62.100 -0.121 0.000 0.944 27 T CB 0.502 69.310 68.868 -0.099 0.000 1.016 27 T HN 0.129 nan 8.240 nan 0.000 0.544 28 Q N -0.046 119.694 119.800 -0.101 0.000 2.189 28 Q HA 0.440 4.753 4.340 -0.044 0.000 0.223 28 Q C 1.790 177.739 176.000 -0.085 0.000 0.828 28 Q CA -0.008 55.750 55.803 -0.075 0.000 0.967 28 Q CB 0.320 29.010 28.738 -0.080 0.000 1.139 28 Q HN 0.484 nan 8.270 nan 0.000 0.497 29 L N -0.297 120.861 121.223 -0.107 0.000 2.156 29 L HA -0.044 4.269 4.340 -0.044 0.000 0.208 29 L C 2.110 179.050 176.870 0.117 0.000 1.095 29 L CA 1.227 56.033 54.840 -0.058 0.000 0.770 29 L CB -0.510 41.500 42.059 -0.082 0.000 0.914 29 L HN 0.269 nan 8.230 nan 0.000 0.439 30 G N -0.056 108.821 108.800 0.128 0.000 2.469 30 G HA2 -0.331 3.602 3.960 -0.044 0.000 0.220 30 G HA3 -0.331 3.602 3.960 -0.044 0.000 0.220 30 G C 1.704 176.705 174.900 0.167 0.000 1.136 30 G CA 0.867 46.080 45.100 0.189 0.000 0.759 30 G HN 0.486 nan 8.290 nan 0.000 0.562 31 A N 0.822 123.701 122.820 0.098 0.000 2.070 31 A HA 0.075 4.369 4.320 -0.044 0.000 0.220 31 A C 2.284 179.928 177.584 0.101 0.000 1.159 31 A CA 1.450 53.544 52.037 0.093 0.000 0.656 31 A CB -0.356 18.695 19.000 0.084 0.000 0.800 31 A HN 0.871 nan 8.150 nan 0.000 0.453 32 I N -5.012 115.592 120.570 0.057 0.000 3.578 32 I HA 0.229 4.372 4.170 -0.044 0.000 0.295 32 I C -0.112 175.932 176.117 -0.122 0.000 1.280 32 I CA -0.057 61.260 61.300 0.028 0.000 1.347 32 I CB -0.158 37.898 38.000 0.093 0.000 1.051 32 I HN 0.112 nan 8.210 nan 0.000 0.460 33 Y N 2.254 122.661 120.300 0.179 0.000 2.420 33 Y HA 0.644 5.165 4.550 -0.047 0.000 0.334 33 Y C 0.575 176.532 175.900 0.095 0.000 1.094 33 Y CA -1.736 56.449 58.100 0.142 0.000 1.126 33 Y CB 1.076 39.618 38.460 0.137 0.000 1.217 33 Y HN 0.015 nan 8.280 nan 0.000 0.462 34 I N -2.048 118.675 120.570 0.256 0.000 3.660 34 I HA 0.499 4.643 4.170 -0.044 0.000 0.285 34 I C -0.127 176.072 176.117 0.137 0.000 1.266 34 I CA -0.787 60.603 61.300 0.150 0.000 0.987 34 I CB 1.196 39.255 38.000 0.098 0.000 1.417 34 I HN 0.469 nan 8.210 nan 0.000 0.590 35 D N 0.844 121.296 120.400 0.088 0.000 2.317 35 D HA 0.083 4.697 4.640 -0.044 0.000 0.211 35 D C 1.485 177.819 176.300 0.058 0.000 0.966 35 D CA 1.032 55.071 54.000 0.064 0.000 0.876 35 D CB 0.089 40.917 40.800 0.046 0.000 0.927 35 D HN 0.625 nan 8.370 nan 0.000 0.519 36 A N 0.178 123.037 122.820 0.064 0.000 2.345 36 A HA 0.236 4.529 4.320 -0.044 0.000 0.225 36 A C 0.800 178.429 177.584 0.075 0.000 1.243 36 A CA -0.308 51.764 52.037 0.058 0.000 0.875 36 A CB 0.135 19.165 19.000 0.050 0.000 0.929 36 A HN 0.026 nan 8.150 nan 0.000 0.502 37 S N -0.525 115.235 115.700 0.099 0.000 2.572 37 S HA 0.300 4.743 4.470 -0.044 0.000 0.279 37 S C -0.170 174.480 174.600 0.083 0.000 1.341 37 S CA -0.121 58.155 58.200 0.126 0.000 1.043 37 S CB 0.884 64.205 63.200 0.202 0.000 0.887 37 S HN 0.494 nan 8.310 nan 0.000 0.516 38 C N 4.264 123.627 119.300 0.105 0.000 2.396 38 C HA 0.754 5.187 4.460 -0.044 0.000 0.321 38 C C -0.832 174.237 174.990 0.133 0.000 1.233 38 C CA -0.724 58.354 59.018 0.100 0.000 1.440 38 C CB 0.075 27.869 27.740 0.091 0.000 2.110 38 C HN 0.833 nan 8.230 nan 0.000 0.473 39 L N 5.630 126.948 121.223 0.158 0.000 2.362 39 L HA 0.729 5.042 4.340 -0.044 0.000 0.275 39 L C -0.218 176.849 176.870 0.329 0.000 0.998 39 L CA 0.404 55.388 54.840 0.240 0.000 0.820 39 L CB 2.170 44.356 42.059 0.211 0.000 1.270 39 L HN 0.723 nan 8.230 nan 0.000 0.415 40 T N 5.067 119.810 114.554 0.314 0.000 2.842 40 T HA 0.240 4.564 4.350 -0.044 0.000 0.308 40 T C -1.258 173.695 174.700 0.422 0.000 1.041 40 T CA -0.040 62.249 62.100 0.316 0.000 0.964 40 T CB 0.350 69.322 68.868 0.172 0.000 0.972 40 T HN 0.566 nan 8.240 nan 0.000 0.460 41 W N 4.055 125.578 121.300 0.371 0.000 2.283 41 W HA 0.242 4.883 4.660 -0.031 0.000 0.317 41 W C -0.266 176.481 176.519 0.380 0.000 1.042 41 W CA -0.466 57.123 57.345 0.407 0.000 1.348 41 W CB 0.361 30.017 29.460 0.328 0.000 1.216 41 W HN 0.651 nan 8.180 nan 0.000 0.404 42 E N 3.273 123.538 120.200 0.109 0.000 2.297 42 E HA -0.214 4.109 4.350 -0.044 0.000 0.228 42 E C 1.050 177.754 176.600 0.173 0.000 1.213 42 E CA 1.670 58.150 56.400 0.132 0.000 0.712 42 E CB -1.321 28.529 29.700 0.249 0.000 1.202 42 E HN 1.004 nan 8.360 nan 0.000 0.376 43 G N -0.207 108.673 108.800 0.132 0.000 2.212 43 G HA2 -0.398 3.536 3.960 -0.044 0.000 0.266 43 G HA3 -0.398 3.536 3.960 -0.044 0.000 0.266 43 G C 0.222 175.187 174.900 0.107 0.000 0.978 43 G CA 0.852 46.012 45.100 0.100 0.000 0.632 43 G HN 0.475 nan 8.290 nan 0.000 0.537 44 Q N 0.334 120.235 119.800 0.168 0.000 2.293 44 Q HA 0.629 4.943 4.340 -0.044 0.000 0.261 44 Q C -0.224 175.754 176.000 -0.037 0.000 0.960 44 Q CA -0.545 55.290 55.803 0.054 0.000 0.882 44 Q CB 0.756 29.564 28.738 0.117 0.000 1.275 44 Q HN 0.456 nan 8.270 nan 0.000 0.445 45 Q N 3.037 122.689 119.800 -0.246 0.000 2.303 45 Q HA 0.377 4.690 4.340 -0.044 0.000 0.257 45 Q C -1.447 174.257 176.000 -0.494 0.000 0.941 45 Q CA -0.226 55.456 55.803 -0.203 0.000 0.931 45 Q CB 1.079 29.760 28.738 -0.094 0.000 1.215 45 Q HN 0.501 nan 8.270 nan 0.000 0.437 46 F N 1.629 121.612 119.950 0.056 0.000 2.477 46 F HA 0.336 4.835 4.527 -0.047 0.000 0.335 46 F C 0.013 175.816 175.800 0.005 0.000 1.130 46 F CA -0.745 57.267 58.000 0.019 0.000 0.948 46 F CB 1.595 40.594 39.000 -0.000 0.000 1.154 46 F HN 0.298 nan 8.300 nan 0.000 0.439 47 Q N 2.125 121.990 119.800 0.108 0.000 2.333 47 Q HA 0.655 4.969 4.340 -0.044 0.000 0.265 47 Q C 0.026 176.059 176.000 0.055 0.000 0.989 47 Q CA -0.798 55.044 55.803 0.065 0.000 0.842 47 Q CB 2.224 30.981 28.738 0.032 0.000 1.262 47 Q HN 0.990 nan 8.270 nan 0.000 0.451 48 G N 1.719 110.543 108.800 0.040 0.000 2.692 48 G HA2 -0.250 3.684 3.960 -0.044 0.000 0.686 48 G HA3 -0.250 3.684 3.960 -0.044 0.000 0.686 48 G C 0.067 174.970 174.900 0.005 0.000 1.243 48 G CA -0.159 44.959 45.100 0.030 0.000 0.782 48 G HN 0.678 nan 8.290 nan 0.000 0.625 49 K N 0.737 121.148 120.400 0.017 0.000 2.001 49 K HA -0.069 4.225 4.320 -0.044 0.000 0.214 49 K C 3.073 179.662 176.600 -0.018 0.000 1.050 49 K CA 2.926 59.221 56.287 0.012 0.000 0.934 49 K CB -0.426 32.114 32.500 0.067 0.000 0.718 49 K HN 1.262 nan 8.250 nan 0.000 0.443 50 A N 0.777 123.595 122.820 -0.004 0.000 1.892 50 A HA -0.221 4.073 4.320 -0.044 0.000 0.218 50 A C 2.354 179.923 177.584 -0.025 0.000 1.188 50 A CA 2.405 54.434 52.037 -0.013 0.000 0.631 50 A CB -1.128 17.872 19.000 -0.001 0.000 0.822 50 A HN 0.548 nan 8.150 nan 0.000 0.447 51 A N -0.371 122.452 122.820 0.005 0.000 1.902 51 A HA -0.055 4.238 4.320 -0.044 0.000 0.217 51 A C 2.140 179.703 177.584 -0.035 0.000 1.181 51 A CA 1.510 53.577 52.037 0.050 0.000 0.623 51 A CB -0.599 18.488 19.000 0.144 0.000 0.818 51 A HN 0.527 nan 8.150 nan 0.000 0.443 52 I N -0.447 120.062 120.570 -0.102 0.000 2.142 52 I HA -0.213 3.930 4.170 -0.044 0.000 0.240 52 I C 2.341 178.290 176.117 -0.280 0.000 1.078 52 I CA 1.295 62.444 61.300 -0.252 0.000 1.343 52 I CB -0.433 37.325 38.000 -0.403 0.000 1.046 52 I HN 0.151 nan 8.210 nan 0.000 0.405 53 V N 0.680 120.483 119.914 -0.184 0.000 2.343 53 V HA -0.258 3.836 4.120 -0.044 0.000 0.247 53 V C 2.569 178.545 176.094 -0.197 0.000 1.051 53 V CA 1.934 64.144 62.300 -0.149 0.000 1.036 53 V CB -0.764 31.017 31.823 -0.069 0.000 0.654 53 V HN 0.496 nan 8.190 nan 0.000 0.451 54 E N 1.130 121.225 120.200 -0.175 0.000 2.085 54 E HA -0.317 4.006 4.350 -0.044 0.000 0.194 54 E C 2.228 178.652 176.600 -0.294 0.000 0.994 54 E CA 2.043 58.330 56.400 -0.187 0.000 0.801 54 E CB -0.076 29.556 29.700 -0.113 0.000 0.743 54 E HN 0.529 nan 8.360 nan 0.000 0.453 55 K N 0.752 120.889 120.400 -0.438 0.000 2.097 55 K HA -0.070 4.223 4.320 -0.044 0.000 0.205 55 K C 2.305 178.508 176.600 -0.662 0.000 1.050 55 K CA 1.174 57.046 56.287 -0.693 0.000 0.938 55 K CB -0.419 31.252 32.500 -1.381 0.000 0.718 55 K HN 0.213 nan 8.250 nan 0.000 0.442 56 L N 0.655 121.537 121.223 -0.568 0.000 2.179 56 L HA -0.028 4.286 4.340 -0.044 0.000 0.208 56 L C 2.350 178.910 176.870 -0.516 0.000 1.096 56 L CA 1.179 55.675 54.840 -0.574 0.000 0.779 56 L CB -0.592 41.182 42.059 -0.474 0.000 0.922 56 L HN 0.303 nan 8.230 nan 0.000 0.443 57 S N -0.870 114.585 115.700 -0.408 0.000 2.461 57 S HA -0.106 4.337 4.470 -0.044 0.000 0.228 57 S C 2.049 176.444 174.600 -0.341 0.000 1.005 57 S CA 0.780 58.772 58.200 -0.347 0.000 0.942 57 S CB -0.230 62.820 63.200 -0.250 0.000 0.776 57 S HN 0.477 nan 8.310 nan 0.000 0.514 58 S N 1.083 116.577 115.700 -0.343 0.000 2.528 58 S HA 0.295 4.738 4.470 -0.044 0.000 0.219 58 S C 0.619 175.019 174.600 -0.334 0.000 0.985 58 S CA -0.560 57.466 58.200 -0.291 0.000 0.914 58 S CB -0.825 62.229 63.200 -0.242 0.000 0.776 58 S HN 0.520 nan 8.310 nan 0.000 0.526 59 L N 3.210 124.158 121.223 -0.459 0.000 2.540 59 L HA 0.208 4.522 4.340 -0.044 0.000 0.276 59 L C -1.990 174.536 176.870 -0.572 0.000 1.212 59 L CA -1.197 53.359 54.840 -0.473 0.000 0.893 59 L CB -0.145 41.622 42.059 -0.487 0.000 1.138 59 L HN 0.159 nan 8.230 nan 0.000 0.491 60 P HA 0.192 nan 4.420 nan 0.000 0.238 60 P C -1.113 176.211 177.300 0.041 0.000 1.794 60 P CA 0.004 63.032 63.100 -0.119 0.000 1.088 60 P CB -0.451 31.246 31.700 -0.005 0.000 1.923 61 F N -0.902 119.052 119.950 0.006 0.000 2.741 61 F HA 0.432 4.933 4.527 -0.043 0.000 0.311 61 F C 0.553 176.355 175.800 0.003 0.000 1.149 61 F CA -0.990 57.021 58.000 0.018 0.000 0.930 61 F CB 0.738 39.765 39.000 0.045 0.000 1.312 61 F HN -0.089 nan 8.300 nan 0.000 0.450 62 Q N 0.085 120.064 119.800 0.298 0.000 2.471 62 Q HA 0.393 4.707 4.340 -0.044 0.000 0.241 62 Q C -0.493 175.659 176.000 0.253 0.000 0.886 62 Q CA -0.061 55.848 55.803 0.177 0.000 0.953 62 Q CB 0.715 29.508 28.738 0.091 0.000 1.108 62 Q HN 0.334 nan 8.270 nan 0.000 0.575 63 K N 0.889 121.440 120.400 0.252 0.000 2.371 63 K HA 0.601 4.894 4.320 -0.044 0.000 0.251 63 K C -1.359 175.261 176.600 0.033 0.000 0.934 63 K CA -0.556 55.819 56.287 0.148 0.000 0.798 63 K CB 2.969 35.511 32.500 0.070 0.000 1.204 63 K HN 0.064 nan 8.250 nan 0.000 0.427 64 I N 0.696 121.246 120.570 -0.033 0.000 2.752 64 I HA 0.221 4.364 4.170 -0.044 0.000 0.295 64 I C -1.561 174.508 176.117 -0.079 0.000 1.219 64 I CA -0.428 60.725 61.300 -0.246 0.000 1.030 64 I CB 2.366 40.014 38.000 -0.588 0.000 1.259 64 I HN 0.561 nan 8.210 nan 0.000 0.423 65 Q N 5.087 124.790 119.800 -0.162 0.000 2.347 65 Q HA 0.502 4.815 4.340 -0.044 0.000 0.271 65 Q C -1.893 174.017 176.000 -0.149 0.000 1.064 65 Q CA -0.680 55.095 55.803 -0.047 0.000 0.800 65 Q CB 1.823 30.544 28.738 -0.030 0.000 1.304 65 Q HN 0.723 nan 8.270 nan 0.000 0.438 66 H N 0.196 119.247 119.070 -0.032 0.000 2.621 66 H HA 0.617 5.143 4.556 -0.049 0.000 0.360 66 H C -0.945 174.359 175.328 -0.040 0.000 1.163 66 H CA -0.396 55.623 56.048 -0.048 0.000 1.194 66 H CB 2.148 31.794 29.762 -0.193 0.000 1.649 66 H HN 0.620 nan 8.280 nan 0.000 0.532 67 S N 1.315 117.077 115.700 0.105 0.000 2.538 67 S HA 0.559 5.002 4.470 -0.044 0.000 0.288 67 S C -0.781 173.791 174.600 -0.046 0.000 1.108 67 S CA -0.914 57.294 58.200 0.014 0.000 0.971 67 S CB 0.930 64.127 63.200 -0.005 0.000 1.041 67 S HN 0.475 nan 8.310 nan 0.000 0.483 68 I N 3.192 123.717 120.570 -0.075 0.000 2.312 68 I HA 0.234 4.377 4.170 -0.044 0.000 0.291 68 I C 1.151 177.207 176.117 -0.102 0.000 1.031 68 I CA -0.278 60.956 61.300 -0.110 0.000 1.293 68 I CB 1.315 39.291 38.000 -0.038 0.000 1.403 68 I HN 0.832 nan 8.210 nan 0.000 0.484 69 T N 4.627 119.085 114.554 -0.160 0.000 2.937 69 T HA 0.248 4.571 4.350 -0.044 0.000 0.260 69 T C 0.541 175.183 174.700 -0.097 0.000 1.051 69 T CA 0.595 62.618 62.100 -0.129 0.000 1.141 69 T CB 0.183 68.948 68.868 -0.171 0.000 0.879 69 T HN 0.689 nan 8.240 nan 0.000 0.459 70 A N 1.445 124.201 122.820 -0.106 0.000 2.577 70 A HA 0.634 4.928 4.320 -0.044 0.000 0.297 70 A C -1.731 175.818 177.584 -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 20.172 19.000 -0.071 0.000 1.281 70 A HN 0.284 nan 8.150 nan 0.000 0.402 71 Q N 1.661 121.438 119.800 -0.038 0.000 2.269 71 Q HA 0.616 4.929 4.340 -0.044 0.000 0.263 71 Q C -1.870 174.001 176.000 -0.215 0.000 0.983 71 Q CA -0.804 54.956 55.803 -0.072 0.000 0.777 71 Q CB 2.406 31.184 28.738 0.067 0.000 1.273 71 Q HN 0.493 nan 8.270 nan 0.000 0.440 72 D N 2.609 122.816 120.400 -0.321 0.000 2.308 72 D HA 0.375 4.989 4.640 -0.044 0.000 0.242 72 D C -0.994 174.984 176.300 -0.537 0.000 1.059 72 D CA -0.283 53.526 54.000 -0.318 0.000 0.830 72 D CB 1.297 42.012 40.800 -0.141 0.000 1.161 72 D HN 0.542 nan 8.370 nan 0.000 0.494 73 H N 0.639 119.726 119.070 0.029 0.000 2.572 73 H HA 0.493 5.054 4.556 0.008 0.000 0.359 73 H C -0.383 174.948 175.328 0.006 0.000 1.134 73 H CA -0.569 55.490 56.048 0.019 0.000 1.187 73 H CB 1.961 31.721 29.762 -0.003 0.000 1.597 73 H HN 0.070 nan 8.280 nan 0.000 0.524 74 Q N 2.304 122.171 119.800 0.113 0.000 2.345 74 Q HA 0.317 4.631 4.340 -0.044 0.000 0.275 74 Q C -2.810 173.226 176.000 0.059 0.000 1.063 74 Q CA -2.251 53.591 55.803 0.066 0.000 0.819 74 Q CB 3.313 32.076 28.738 0.042 0.000 1.356 74 Q HN 0.433 nan 8.270 nan 0.000 0.418 75 P HA 0.074 nan 4.420 nan 0.000 0.277 75 P C -0.668 176.665 177.300 0.056 0.000 1.240 75 P CA -0.135 62.995 63.100 0.051 0.000 0.798 75 P CB 1.069 32.796 31.700 0.045 0.000 0.979 76 T N -2.006 112.590 114.554 0.069 0.000 2.948 76 T HA 0.490 4.814 4.350 -0.044 0.000 0.285 76 T C -1.914 172.819 174.700 0.055 0.000 1.019 76 T CA -1.939 60.196 62.100 0.059 0.000 1.013 76 T CB 0.604 69.510 68.868 0.063 0.000 1.117 76 T HN 0.123 nan 8.240 nan 0.000 0.533 77 P HA 0.092 nan 4.420 nan 0.000 0.220 77 P C 0.460 177.783 177.300 0.037 0.000 1.152 77 P CA 0.733 63.855 63.100 0.036 0.000 0.812 77 P CB 0.005 31.722 31.700 0.028 0.000 0.792 78 D N -0.719 119.705 120.400 0.040 0.000 2.352 78 D HA 0.083 4.697 4.640 -0.044 0.000 0.236 78 D C 0.138 176.467 176.300 0.048 0.000 1.148 78 D CA 0.094 54.116 54.000 0.037 0.000 0.844 78 D CB -0.316 40.503 40.800 0.031 0.000 0.933 78 D HN -0.073 nan 8.370 nan 0.000 0.507 79 S N -0.766 114.976 115.700 0.071 0.000 3.482 79 S HA -0.172 4.271 4.470 -0.044 0.000 0.294 79 S C 0.506 175.217 174.600 0.185 0.000 1.244 79 S CA 0.218 58.485 58.200 0.110 0.000 0.911 79 S CB -1.844 61.396 63.200 0.067 0.000 1.070 79 S HN 0.477 nan 8.310 nan 0.000 0.614 80 C N 0.683 120.083 119.300 0.166 0.000 2.328 80 C HA 0.792 5.226 4.460 -0.044 0.000 0.378 80 C C 0.722 175.832 174.990 0.201 0.000 1.249 80 C CA -0.645 58.510 59.018 0.229 0.000 2.204 80 C CB 0.516 28.341 27.740 0.141 0.000 2.218 80 C HN 0.583 nan 8.230 nan 0.000 0.564 81 I N 1.340 122.017 120.570 0.179 0.000 2.509 81 I HA 0.474 4.618 4.170 -0.044 0.000 0.293 81 I C -0.799 175.365 176.117 0.079 0.000 1.020 81 I CA -0.138 61.195 61.300 0.055 0.000 1.088 81 I CB 1.279 39.197 38.000 -0.138 0.000 1.267 81 I HN 0.416 nan 8.210 nan 0.000 0.430 82 I N 4.691 125.316 120.570 0.092 0.000 2.362 82 I HA 0.333 4.476 4.170 -0.044 0.000 0.289 82 I C -0.384 175.822 176.117 0.148 0.000 0.994 82 I CA -0.085 61.280 61.300 0.108 0.000 1.158 82 I CB 1.631 39.675 38.000 0.073 0.000 1.315 82 I HN 0.429 nan 8.210 nan 0.000 0.451 83 S N 7.455 123.286 115.700 0.219 0.000 2.530 83 S HA 0.579 5.023 4.470 -0.044 0.000 0.322 83 S C -0.521 174.192 174.600 0.189 0.000 1.085 83 S CA -0.586 57.772 58.200 0.264 0.000 1.096 83 S CB 1.281 64.788 63.200 0.512 0.000 0.988 83 S HN 0.550 nan 8.310 nan 0.000 0.466 84 M N 4.212 123.818 119.600 0.010 0.000 2.243 84 M HA 0.541 4.994 4.480 -0.044 0.000 0.324 84 M C -1.552 174.756 176.300 0.014 0.000 1.031 84 M CA -0.509 54.804 55.300 0.022 0.000 0.949 84 M CB 1.097 33.683 32.600 -0.024 0.000 1.615 84 M HN 0.378 nan 8.290 nan 0.000 0.430 85 V N 4.819 124.778 119.914 0.076 0.000 2.581 85 V HA 0.617 4.711 4.120 -0.044 0.000 0.303 85 V C -0.984 175.035 176.094 -0.126 0.000 1.041 85 V CA -0.752 61.577 62.300 0.047 0.000 0.907 85 V CB 2.026 34.016 31.823 0.279 0.000 0.994 85 V HN 0.637 nan 8.190 nan 0.000 0.442 86 V N 4.356 124.125 119.914 -0.243 0.000 2.540 86 V HA 1.030 5.124 4.120 -0.044 0.000 0.302 86 V C 0.166 175.888 176.094 -0.619 0.000 1.035 86 V CA 0.758 62.775 62.300 -0.472 0.000 0.873 86 V CB 1.245 32.882 31.823 -0.310 0.000 0.992 86 V HN 1.066 nan 8.190 nan 0.000 0.428 87 G N 4.956 113.131 108.800 -1.041 0.000 2.772 87 G HA2 0.589 4.522 3.960 -0.044 0.000 0.284 87 G HA3 0.589 4.522 3.960 -0.044 0.000 0.284 87 G C -1.518 172.991 174.900 -0.651 0.000 1.217 87 G CA -0.481 44.118 45.100 -0.835 0.000 0.831 87 G HN 0.688 nan 8.290 nan 0.000 0.523 88 Q N -1.020 118.658 119.800 -0.204 0.000 2.391 88 Q HA 0.577 4.891 4.340 -0.044 0.000 0.279 88 Q C -1.584 174.528 176.000 0.186 0.000 1.028 88 Q CA -0.757 55.062 55.803 0.026 0.000 0.836 88 Q CB 3.038 31.750 28.738 -0.044 0.000 1.414 88 Q HN 0.683 nan 8.270 nan 0.000 0.397 89 L N -1.442 119.829 121.223 0.080 0.000 2.415 89 L HA 0.785 5.098 4.340 -0.044 0.000 0.256 89 L C -1.279 175.510 176.870 -0.136 0.000 1.010 89 L CA -0.808 53.932 54.840 -0.166 0.000 0.826 89 L CB 1.982 43.771 42.059 -0.450 0.000 1.405 89 L HN 0.472 nan 8.230 nan 0.000 0.410 90 K N 1.327 121.611 120.400 -0.193 0.000 2.613 90 K HA 0.862 5.155 4.320 -0.044 0.000 0.248 90 K C -1.470 175.021 176.600 -0.183 0.000 0.959 90 K CA -0.471 55.741 56.287 -0.126 0.000 0.855 90 K CB 1.789 34.247 32.500 -0.070 0.000 1.143 90 K HN 1.048 nan 8.250 nan 0.000 0.437 91 A N 4.466 127.188 122.820 -0.164 0.000 2.274 91 A HA 0.381 4.675 4.320 -0.044 0.000 0.309 91 A C 0.096 177.652 177.584 -0.047 0.000 1.226 91 A CA -0.255 51.663 52.037 -0.198 0.000 0.853 91 A CB 0.296 19.185 19.000 -0.185 0.000 1.146 91 A HN 1.055 nan 8.150 nan 0.000 0.518 92 D N 1.221 121.615 120.400 -0.011 0.000 4.078 92 D HA -0.211 4.402 4.640 -0.044 0.000 0.196 92 D C 0.220 176.529 176.300 0.015 0.000 0.717 92 D CA 1.990 56.009 54.000 0.032 0.000 0.950 92 D CB -0.244 40.600 40.800 0.073 0.000 0.423 92 D HN 0.636 nan 8.370 nan 0.000 0.373 93 E N 1.680 121.895 120.200 0.024 0.000 2.651 93 E HA 0.180 4.503 4.350 -0.044 0.000 0.208 93 E C -0.739 175.875 176.600 0.023 0.000 0.997 93 E CA -0.062 56.349 56.400 0.019 0.000 1.020 93 E CB 0.055 29.768 29.700 0.022 0.000 1.052 93 E HN 0.277 nan 8.360 nan 0.000 0.465 94 D N 1.001 121.416 120.400 0.025 0.000 2.354 94 D HA 0.222 4.836 4.640 -0.044 0.000 0.247 94 D C -2.199 174.117 176.300 0.027 0.000 1.138 94 D CA -1.775 52.244 54.000 0.032 0.000 0.958 94 D CB 0.205 41.029 40.800 0.041 0.000 1.144 94 D HN -0.132 nan 8.370 nan 0.000 0.458 95 P HA 0.059 nan 4.420 nan 0.000 0.266 95 P C 0.116 177.441 177.300 0.042 0.000 1.195 95 P CA -0.012 63.115 63.100 0.044 0.000 0.768 95 P CB 0.371 32.112 31.700 0.067 0.000 0.838 96 I N 2.635 123.221 120.570 0.026 0.000 2.919 96 I HA -0.125 4.018 4.170 -0.044 0.000 0.303 96 I C 0.938 177.084 176.117 0.049 0.000 1.221 96 I CA 1.348 62.659 61.300 0.018 0.000 1.444 96 I CB -0.164 37.838 38.000 0.003 0.000 1.331 96 I HN 0.242 nan 8.210 nan 0.000 0.572 97 M N 4.141 123.774 119.600 0.055 0.000 2.530 97 M HA 0.439 4.893 4.480 -0.044 0.000 0.307 97 M C 0.238 176.557 176.300 0.031 0.000 1.161 97 M CA -0.464 54.882 55.300 0.076 0.000 0.903 97 M CB 2.172 34.878 32.600 0.177 0.000 1.711 97 M HN 0.663 nan 8.290 nan 0.000 0.451 98 G N 1.424 110.187 108.800 -0.062 0.000 2.572 98 G HA2 0.622 4.555 3.960 -0.044 0.000 0.261 98 G HA3 0.622 4.555 3.960 -0.044 0.000 0.261 98 G C -1.270 173.560 174.900 -0.116 0.000 1.197 98 G CA -0.210 44.797 45.100 -0.155 0.000 0.870 98 G HN 0.724 nan 8.290 nan 0.000 0.548 99 F N -1.483 118.238 119.950 -0.380 0.000 2.678 99 F HA 0.647 5.172 4.527 -0.004 0.000 0.308 99 F C -1.442 173.973 175.800 -0.641 0.000 1.118 99 F CA -1.496 56.229 58.000 -0.458 0.000 0.959 99 F CB 1.198 40.051 39.000 -0.245 0.000 1.305 99 F HN 0.502 nan 8.300 nan 0.000 0.443 100 H N 1.321 120.232 119.070 -0.266 0.000 2.495 100 H HA 0.651 5.146 4.556 -0.102 0.000 0.348 100 H C -1.192 174.071 175.328 -0.109 0.000 1.113 100 H CA -0.689 55.215 56.048 -0.240 0.000 1.195 100 H CB 2.002 31.622 29.762 -0.237 0.000 1.521 100 H HN 0.782 nan 8.280 nan 0.000 0.509 101 Q N 2.785 122.644 119.800 0.098 0.000 2.284 101 Q HA 0.414 4.727 4.340 -0.044 0.000 0.269 101 Q C -1.706 174.202 176.000 -0.152 0.000 1.026 101 Q CA -0.880 54.943 55.803 0.034 0.000 0.831 101 Q CB 2.313 31.216 28.738 0.275 0.000 1.322 101 Q HN 0.551 nan 8.270 nan 0.000 0.419 102 M N 4.181 123.579 119.600 -0.337 0.000 2.395 102 M HA 0.553 5.006 4.480 -0.044 0.000 0.307 102 M C -2.044 174.011 176.300 -0.408 0.000 1.091 102 M CA -0.422 54.725 55.300 -0.255 0.000 0.919 102 M CB 1.254 33.800 32.600 -0.090 0.000 1.662 102 M HN 0.695 nan 8.290 nan 0.000 0.440 103 F N 4.324 124.327 119.950 0.089 0.000 2.565 103 F HA 0.606 5.101 4.527 -0.053 0.000 0.313 103 F C -0.826 174.989 175.800 0.024 0.000 1.091 103 F CA -0.896 57.141 58.000 0.062 0.000 0.915 103 F CB 1.727 40.757 39.000 0.051 0.000 1.208 103 F HN 0.430 nan 8.300 nan 0.000 0.453 104 L N 4.532 125.876 121.223 0.201 0.000 2.325 104 L HA 0.667 4.981 4.340 -0.044 0.000 0.281 104 L C -1.396 175.516 176.870 0.070 0.000 1.004 104 L CA -0.398 54.514 54.840 0.121 0.000 0.823 104 L CB 1.034 43.155 42.059 0.105 0.000 1.236 104 L HN 0.514 nan 8.230 nan 0.000 0.415 105 L N 4.693 125.945 121.223 0.048 0.000 2.325 105 L HA 0.644 4.957 4.340 -0.044 0.000 0.278 105 L C -0.364 176.655 176.870 0.249 0.000 1.023 105 L CA -0.745 54.129 54.840 0.057 0.000 0.811 105 L CB 1.640 43.677 42.059 -0.036 0.000 1.249 105 L HN 0.579 nan 8.230 nan 0.000 0.431 106 K N 1.981 122.486 120.400 0.176 0.000 2.468 106 K HA 0.258 4.551 4.320 -0.044 0.000 0.252 106 K C -1.093 175.331 176.600 -0.293 0.000 0.932 106 K CA -0.707 55.586 56.287 0.009 0.000 0.794 106 K CB 1.856 34.348 32.500 -0.014 0.000 1.241 106 K HN 0.554 nan 8.250 nan 0.000 0.428 107 N N 5.364 123.570 118.700 -0.823 0.000 2.415 107 N HA 0.197 4.911 4.740 -0.044 0.000 0.246 107 N C -1.166 174.058 175.510 -0.476 0.000 1.078 107 N CA 0.014 52.447 53.050 -1.029 0.000 0.942 107 N CB 0.194 37.788 38.487 -1.488 0.000 1.140 107 N HN 0.524 nan 8.380 nan 0.000 0.501 108 I N 2.605 122.990 120.570 -0.308 0.000 2.418 108 I HA 0.185 4.329 4.170 -0.044 0.000 0.287 108 I C 0.159 176.193 176.117 -0.139 0.000 1.008 108 I CA -0.601 60.595 61.300 -0.173 0.000 1.104 108 I CB 1.023 38.964 38.000 -0.099 0.000 1.264 108 I HN 0.562 nan 8.210 nan 0.000 0.438 109 N N 4.429 123.061 118.700 -0.115 0.000 2.740 109 N HA -0.212 4.501 4.740 -0.044 0.000 0.248 109 N C -0.732 174.725 175.510 -0.089 0.000 1.062 109 N CA 0.367 53.367 53.050 -0.083 0.000 0.704 109 N CB -0.846 37.611 38.487 -0.051 0.000 0.968 109 N HN 0.721 nan 8.380 nan 0.000 0.547 110 D N -2.333 117.991 120.400 -0.128 0.000 2.907 110 D HA -0.175 4.438 4.640 -0.044 0.000 0.226 110 D C -0.189 176.042 176.300 -0.117 0.000 1.141 110 D CA 1.660 55.585 54.000 -0.124 0.000 0.779 110 D CB -1.247 39.513 40.800 -0.067 0.000 1.095 110 D HN 0.767 nan 8.370 nan 0.000 0.430 111 A N -0.660 122.060 122.820 -0.167 0.000 2.520 111 A HA 0.575 4.869 4.320 -0.044 0.000 0.298 111 A C -1.160 176.325 177.584 -0.165 0.000 1.051 111 A CA -0.757 51.228 52.037 -0.087 0.000 0.690 111 A CB 0.996 19.985 19.000 -0.019 0.000 1.281 111 A HN 0.083 nan 8.150 nan 0.000 0.402 112 W N 2.344 123.625 121.300 -0.031 0.000 2.437 112 W HA 0.464 5.102 4.660 -0.037 0.000 0.312 112 W C 0.398 176.872 176.519 -0.075 0.000 1.242 112 W CA 0.014 57.322 57.345 -0.062 0.000 1.340 112 W CB 1.422 30.843 29.460 -0.065 0.000 1.327 112 W HN 0.672 nan 8.180 nan 0.000 0.476 113 V N 1.515 121.473 119.914 0.074 0.000 2.881 113 V HA 0.537 4.630 4.120 -0.044 0.000 0.316 113 V C -0.387 175.670 176.094 -0.063 0.000 1.070 113 V CA -1.664 60.648 62.300 0.021 0.000 0.976 113 V CB 1.330 33.175 31.823 0.036 0.000 1.038 113 V HN 0.507 nan 8.190 nan 0.000 0.446 114 C N 3.915 123.168 119.300 -0.080 0.000 2.303 114 C HA 0.574 5.007 4.460 -0.044 0.000 0.341 114 C C 1.892 176.999 174.990 0.194 0.000 1.244 114 C CA 0.562 59.567 59.018 -0.022 0.000 1.765 114 C CB -0.162 27.608 27.740 0.050 0.000 2.379 114 C HN 1.204 nan 8.230 nan 0.000 0.530 115 T N 2.006 116.653 114.554 0.154 0.000 2.976 115 T HA 0.131 4.455 4.350 -0.044 0.000 0.257 115 T C 0.474 175.293 174.700 0.198 0.000 1.051 115 T CA 0.616 62.818 62.100 0.169 0.000 1.141 115 T CB -0.066 68.866 68.868 0.106 0.000 0.881 115 T HN 0.722 nan 8.240 nan 0.000 0.461 116 N N 2.007 120.826 118.700 0.199 0.000 2.461 116 N HA 0.400 5.113 4.740 -0.044 0.000 0.284 116 N C -2.200 173.437 175.510 0.213 0.000 1.049 116 N CA -0.346 52.811 53.050 0.179 0.000 0.889 116 N CB 2.304 40.863 38.487 0.120 0.000 1.365 116 N HN 0.298 nan 8.380 nan 0.000 0.499 117 D N 2.751 123.284 120.400 0.223 0.000 2.757 117 D HA 0.450 5.063 4.640 -0.044 0.000 0.249 117 D C -1.071 175.307 176.300 0.130 0.000 1.168 117 D CA -0.226 53.884 54.000 0.184 0.000 0.870 117 D CB 1.423 42.474 40.800 0.418 0.000 1.411 117 D HN 0.323 nan 8.370 nan 0.000 0.525 118 M N 3.435 123.049 119.600 0.023 0.000 2.321 118 M HA 0.427 4.880 4.480 -0.044 0.000 0.315 118 M C -1.155 175.166 176.300 0.034 0.000 1.052 118 M CA -1.036 54.300 55.300 0.059 0.000 0.936 118 M CB 2.410 35.019 32.600 0.016 0.000 1.639 118 M HN 0.360 nan 8.290 nan 0.000 0.433 119 F N 3.176 123.069 119.950 -0.096 0.000 2.532 119 F HA 0.774 5.280 4.527 -0.035 0.000 0.321 119 F C -1.127 174.512 175.800 -0.268 0.000 1.089 119 F CA -0.531 57.323 58.000 -0.244 0.000 0.926 119 F CB 1.245 39.916 39.000 -0.549 0.000 1.168 119 F HN 0.407 nan 8.300 nan 0.000 0.459 120 R N 6.011 125.908 120.500 -1.005 0.000 2.548 120 R HA 0.417 4.730 4.340 -0.044 0.000 0.280 120 R C -1.340 174.451 176.300 -0.849 0.000 1.061 120 R CA -0.808 54.870 56.100 -0.702 0.000 0.915 120 R CB 2.051 32.177 30.300 -0.289 0.000 1.210 120 R HN 0.783 nan 8.270 nan 0.000 0.442 121 L N 1.795 122.692 121.223 -0.544 0.000 2.464 121 L HA 0.329 4.642 4.340 -0.044 0.000 0.264 121 L C 1.223 177.959 176.870 -0.223 0.000 1.199 121 L CA -0.235 54.450 54.840 -0.258 0.000 0.818 121 L CB 0.584 42.679 42.059 0.060 0.000 1.102 121 L HN 0.654 nan 8.230 nan 0.000 0.473 122 A N 1.885 124.534 122.820 -0.286 0.000 2.346 122 A HA 0.234 4.528 4.320 -0.044 0.000 0.255 122 A C 1.224 178.590 177.584 -0.364 0.000 1.113 122 A CA -0.247 51.649 52.037 -0.234 0.000 0.798 122 A CB 0.088 18.948 19.000 -0.233 0.000 1.073 122 A HN 0.747 nan 8.150 nan 0.000 0.502 123 L N -0.819 120.301 121.223 -0.172 0.000 1.997 123 L HA -0.228 4.085 4.340 -0.044 0.000 0.227 123 L C 0.486 177.333 176.870 -0.037 0.000 1.087 123 L CA 1.958 56.746 54.840 -0.087 0.000 0.797 123 L CB -1.416 40.627 42.059 -0.027 0.000 0.902 123 L HN 0.783 nan 8.230 nan 0.000 0.441 124 H N -0.049 119.038 119.070 0.028 0.000 4.353 124 H HA -0.073 4.461 4.556 -0.037 0.000 0.354 124 H C -0.005 175.353 175.328 0.050 0.000 0.855 124 H CA 0.423 56.494 56.048 0.037 0.000 1.032 124 H CB -1.158 28.619 29.762 0.026 0.000 1.242 124 H HN 0.496 nan 8.280 nan 0.000 0.350 125 N N 1.521 120.331 118.700 0.182 0.000 2.422 125 N HA 0.074 4.788 4.740 -0.044 0.000 0.181 125 N C 0.181 175.870 175.510 0.299 0.000 1.080 125 N CA 0.722 53.879 53.050 0.178 0.000 0.893 125 N CB 1.001 39.566 38.487 0.130 0.000 0.973 125 N HN 0.313 nan 8.380 nan 0.000 0.456 126 F N -0.332 119.663 119.950 0.075 0.000 2.660 126 F HA 0.439 4.938 4.527 -0.046 0.000 0.320 126 F C -0.090 175.731 175.800 0.034 0.000 1.099 126 F CA 0.035 58.062 58.000 0.046 0.000 1.061 126 F CB 0.910 39.929 39.000 0.033 0.000 1.300 126 F HN 0.194 nan 8.300 nan 0.000 0.479 127 G N 0.000 108.481 108.800 -0.532 0.000 5.446 127 G HA2 0.000 3.934 3.960 -0.044 0.000 0.244 127 G HA3 0.000 3.934 3.960 -0.044 0.000 0.244 127 G CA 0.000 44.909 45.100 -0.318 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925