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 3bp9_1_Y DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVX XXXXXXTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.212 177.300 -0.147 0.000 1.155 1 P CA 0.000 62.938 63.100 -0.269 0.000 0.800 1 P CB 0.000 31.548 31.700 -0.253 0.000 0.726 2 L N 2.751 123.945 121.223 -0.048 0.000 2.313 2 L HA 0.812 5.153 4.340 0.001 0.000 0.283 2 L C 0.483 177.350 176.870 -0.005 0.000 1.013 2 L CA -0.558 54.256 54.840 -0.044 0.000 0.816 2 L CB 1.782 43.778 42.059 -0.104 0.000 1.236 2 L HN 0.458 nan 8.230 nan 0.000 0.419 3 R N 2.685 123.203 120.500 0.030 0.000 2.799 3 R HA 0.580 4.921 4.340 0.001 0.000 0.270 3 R C -1.722 174.619 176.300 0.068 0.000 1.010 3 R CA -1.037 55.084 56.100 0.036 0.000 0.916 3 R CB 1.247 31.557 30.300 0.016 0.000 1.228 3 R HN 0.304 nan 8.270 nan 0.000 0.469 4 L N 2.679 123.936 121.223 0.057 0.000 2.485 4 L HA 0.268 4.609 4.340 0.001 0.000 0.279 4 L C 1.172 178.090 176.870 0.080 0.000 1.124 4 L CA 0.900 55.781 54.840 0.068 0.000 0.888 4 L CB 0.541 42.630 42.059 0.050 0.000 1.217 4 L HN 0.850 nan 8.230 nan 0.000 0.464 5 G N 2.318 111.187 108.800 0.114 0.000 2.593 5 G HA2 0.212 4.173 3.960 0.001 0.000 0.279 5 G HA3 0.212 4.173 3.960 0.001 0.000 0.279 5 G C 1.074 176.031 174.900 0.095 0.000 1.329 5 G CA -0.106 45.079 45.100 0.142 0.000 1.036 5 G HN 0.828 nan 8.290 nan 0.000 0.555 6 G N -0.515 108.343 108.800 0.097 0.000 2.615 6 G HA2 -0.100 3.860 3.960 0.001 0.000 0.213 6 G HA3 -0.100 3.860 3.960 0.001 0.000 0.213 6 G C 0.907 175.840 174.900 0.054 0.000 1.135 6 G CA 1.087 46.226 45.100 0.064 0.000 0.772 6 G HN 0.757 nan 8.290 nan 0.000 0.542 7 N N -2.021 116.715 118.700 0.059 0.000 2.305 7 N HA 0.270 5.011 4.740 0.001 0.000 0.248 7 N C 1.274 176.811 175.510 0.045 0.000 1.290 7 N CA 0.189 53.268 53.050 0.048 0.000 0.873 7 N CB 0.097 38.613 38.487 0.048 0.000 1.261 7 N HN 0.255 nan 8.380 nan 0.000 0.504 8 G N -0.071 108.757 108.800 0.047 0.000 2.267 8 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 8 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 8 G C -0.230 174.701 174.900 0.051 0.000 0.998 8 G CA 0.471 45.596 45.100 0.043 0.000 0.620 8 G HN 0.516 nan 8.290 nan 0.000 0.529 9 Q N 0.011 119.847 119.800 0.060 0.000 2.259 9 Q HA 0.649 4.990 4.340 0.001 0.000 0.246 9 Q C -0.017 176.041 176.000 0.096 0.000 0.920 9 Q CA -0.905 54.942 55.803 0.072 0.000 0.895 9 Q CB 2.039 30.817 28.738 0.067 0.000 1.220 9 Q HN 0.270 nan 8.270 nan 0.000 0.439 10 L N 2.086 123.380 121.223 0.118 0.000 2.456 10 L HA 0.055 4.396 4.340 0.001 0.000 0.272 10 L C -0.386 176.599 176.870 0.192 0.000 1.189 10 L CA 1.190 56.117 54.840 0.146 0.000 0.846 10 L CB 0.445 42.612 42.059 0.181 0.000 1.111 10 L HN 0.645 nan 8.230 nan 0.000 0.475 11 Q N 2.036 121.927 119.800 0.151 0.000 2.590 11 Q HA 0.350 4.691 4.340 0.001 0.000 0.295 11 Q C -1.994 174.058 176.000 0.085 0.000 0.973 11 Q CA -0.775 55.118 55.803 0.149 0.000 0.768 11 Q CB 2.601 31.421 28.738 0.137 0.000 1.479 11 Q HN 0.544 nan 8.270 nan 0.000 0.419 12 Y N -0.072 120.143 120.300 -0.141 0.000 2.462 12 Y HA 0.666 5.217 4.550 0.001 0.000 0.346 12 Y C -1.999 173.712 175.900 -0.314 0.000 0.976 12 Y CA -0.615 57.361 58.100 -0.206 0.000 1.044 12 Y CB 1.317 39.638 38.460 -0.232 0.000 1.230 12 Y HN 0.626 nan 8.280 nan 0.000 0.455 13 W N 6.212 126.920 121.300 -0.986 0.000 3.256 13 W HA 0.554 5.214 4.660 0.001 0.000 0.324 13 W C -2.712 173.189 176.519 -1.031 0.000 1.196 13 W CA -1.824 55.054 57.345 -0.779 0.000 1.206 13 W CB 1.551 30.806 29.460 -0.342 0.000 1.385 13 W HN 0.392 nan 8.180 nan 0.000 0.522 14 P HA 0.258 nan 4.420 nan 0.000 0.276 14 P C -0.568 176.671 177.300 -0.102 0.000 1.252 14 P CA -0.381 62.574 63.100 -0.242 0.000 0.802 14 P CB 0.701 32.416 31.700 0.025 0.000 1.035 15 F N -0.148 119.790 119.950 -0.019 0.000 2.572 15 F HA -0.001 4.527 4.527 0.002 0.000 0.370 15 F C 1.714 177.464 175.800 -0.083 0.000 1.103 15 F CA 0.288 58.260 58.000 -0.047 0.000 1.286 15 F CB 0.248 39.199 39.000 -0.081 0.000 1.105 15 F HN 0.180 nan 8.300 nan 0.000 0.583 16 S N 1.965 117.733 115.700 0.114 0.000 2.525 16 S HA -0.028 4.443 4.470 0.001 0.000 0.285 16 S C 1.262 175.781 174.600 -0.134 0.000 1.283 16 S CA -0.133 58.055 58.200 -0.020 0.000 1.072 16 S CB 0.457 63.620 63.200 -0.063 0.000 0.867 16 S HN 0.778 nan 8.310 nan 0.000 0.492 17 S N 4.239 119.875 115.700 -0.107 0.000 2.399 17 S HA -0.093 4.378 4.470 0.001 0.000 0.231 17 S C 2.029 176.522 174.600 -0.177 0.000 1.022 17 S CA 1.316 59.389 58.200 -0.212 0.000 0.983 17 S CB -0.568 62.604 63.200 -0.046 0.000 0.803 17 S HN 0.624 nan 8.310 nan 0.000 0.480 18 S N 2.178 117.826 115.700 -0.086 0.000 2.374 18 S HA -0.154 4.317 4.470 0.001 0.000 0.227 18 S C 1.597 176.033 174.600 -0.273 0.000 1.037 18 S CA 1.682 59.828 58.200 -0.091 0.000 1.024 18 S CB -0.650 62.504 63.200 -0.077 0.000 0.861 18 S HN 0.607 nan 8.310 nan 0.000 0.456 19 D N 0.970 121.093 120.400 -0.463 0.000 2.144 19 D HA 0.002 4.643 4.640 0.001 0.000 0.200 19 D C 1.905 177.361 176.300 -1.407 0.000 0.978 19 D CA 0.751 54.175 54.000 -0.959 0.000 0.833 19 D CB -0.275 39.911 40.800 -1.023 0.000 0.961 19 D HN 0.335 nan 8.370 nan 0.000 0.470 20 L N -0.514 120.106 121.223 -1.004 0.000 2.156 20 L HA -0.122 4.219 4.340 0.001 0.000 0.208 20 L C 2.270 178.887 176.870 -0.422 0.000 1.095 20 L CA 0.846 55.218 54.840 -0.780 0.000 0.770 20 L CB -0.350 41.287 42.059 -0.702 0.000 0.914 20 L HN 0.071 nan 8.230 nan 0.000 0.439 21 Y N -0.592 119.557 120.300 -0.251 0.000 2.365 21 Y HA -0.082 4.469 4.550 0.002 0.000 0.293 21 Y C 2.479 178.319 175.900 -0.101 0.000 1.119 21 Y CA 0.226 58.250 58.100 -0.128 0.000 1.203 21 Y CB -0.079 38.318 38.460 -0.105 0.000 1.026 21 Y HN 0.202 nan 8.280 nan 0.000 0.549 22 N N -0.310 118.372 118.700 -0.030 0.000 2.069 22 N HA -0.205 4.536 4.740 0.001 0.000 0.191 22 N C 1.386 176.956 175.510 0.099 0.000 1.031 22 N CA 1.419 54.458 53.050 -0.018 0.000 0.852 22 N CB -0.673 37.749 38.487 -0.109 0.000 1.018 22 N HN 0.376 nan 8.380 nan 0.000 0.423 23 W N 1.914 123.189 121.300 -0.042 0.000 2.350 23 W HA -0.026 4.634 4.660 0.001 0.000 0.289 23 W C 2.224 178.724 176.519 -0.031 0.000 1.215 23 W CA 0.481 57.789 57.345 -0.062 0.000 1.236 23 W CB -0.821 28.556 29.460 -0.138 0.000 1.130 23 W HN 0.213 nan 8.180 nan 0.000 0.541 24 K N 0.149 120.664 120.400 0.191 0.000 2.044 24 K HA -0.104 4.217 4.320 0.001 0.000 0.204 24 K C 1.288 177.955 176.600 0.112 0.000 1.049 24 K CA 1.067 57.437 56.287 0.138 0.000 0.945 24 K CB -0.256 32.332 32.500 0.147 0.000 0.724 24 K HN -0.092 nan 8.250 nan 0.000 0.440 25 N N 1.367 120.130 118.700 0.105 0.000 2.449 25 N HA -0.005 4.736 4.740 0.001 0.000 0.191 25 N C -0.244 175.305 175.510 0.064 0.000 1.161 25 N CA 0.466 53.558 53.050 0.071 0.000 0.863 25 N CB 0.251 38.770 38.487 0.054 0.000 0.980 25 N HN 0.256 nan 8.380 nan 0.000 0.458 26 N N 0.279 119.028 118.700 0.082 0.000 2.377 26 N HA 0.151 4.892 4.740 0.001 0.000 0.259 26 N C -0.950 174.599 175.510 0.065 0.000 1.332 26 N CA -0.094 52.998 53.050 0.070 0.000 0.877 26 N CB 0.790 39.327 38.487 0.084 0.000 1.299 26 N HN 0.075 nan 8.380 nan 0.000 0.501 27 N N 1.145 119.883 118.700 0.063 0.000 2.484 27 N HA 0.325 5.066 4.740 0.001 0.000 0.269 27 N C -2.834 172.704 175.510 0.048 0.000 1.237 27 N CA -0.676 52.405 53.050 0.051 0.000 0.838 27 N CB 3.179 41.700 38.487 0.056 0.000 1.593 27 N HN -0.080 nan 8.380 nan 0.000 0.485 28 P HA 0.060 nan 4.420 nan 0.000 0.274 28 P C 0.134 177.464 177.300 0.051 0.000 1.256 28 P CA -0.161 62.958 63.100 0.032 0.000 0.795 28 P CB 0.401 32.108 31.700 0.012 0.000 1.038 29 S N 0.214 115.946 115.700 0.053 0.000 2.572 29 S HA -0.046 4.425 4.470 0.001 0.000 0.267 29 S C 1.086 175.754 174.600 0.112 0.000 1.361 29 S CA -0.333 57.919 58.200 0.086 0.000 1.009 29 S CB -0.318 62.925 63.200 0.072 0.000 0.888 29 S HN 0.408 nan 8.310 nan 0.000 0.553 30 F N 2.354 122.305 119.950 0.002 0.000 2.031 30 F HA -0.037 4.491 4.527 0.001 0.000 0.295 30 F C 2.631 178.429 175.800 -0.004 0.000 1.133 30 F CA 2.377 60.375 58.000 -0.004 0.000 1.188 30 F CB -1.193 37.805 39.000 -0.004 0.000 0.974 30 F HN 0.672 nan 8.300 nan 0.000 0.473 31 S N -0.010 115.673 115.700 -0.027 0.000 2.359 31 S HA -0.289 4.182 4.470 0.001 0.000 0.224 31 S C 1.987 176.508 174.600 -0.132 0.000 1.035 31 S CA 1.498 59.618 58.200 -0.134 0.000 1.018 31 S CB -0.669 62.533 63.200 0.004 0.000 0.876 31 S HN 0.551 nan 8.310 nan 0.000 0.448 32 E N 0.647 120.811 120.200 -0.060 0.000 2.171 32 E HA -0.207 4.144 4.350 0.001 0.000 0.197 32 E C -0.256 176.301 176.600 -0.073 0.000 0.997 32 E CA 1.213 57.584 56.400 -0.048 0.000 0.810 32 E CB 0.187 29.878 29.700 -0.014 0.000 0.738 32 E HN 0.283 nan 8.360 nan 0.000 0.467 33 D N -2.330 118.005 120.400 -0.108 0.000 2.251 33 D HA 0.103 4.744 4.640 0.001 0.000 0.210 33 D C -2.373 173.815 176.300 -0.186 0.000 1.304 33 D CA -1.232 52.693 54.000 -0.125 0.000 0.912 33 D CB 1.325 42.084 40.800 -0.067 0.000 1.553 33 D HN -0.227 nan 8.370 nan 0.000 0.526 34 P HA 0.008 nan 4.420 nan 0.000 0.214 34 P C 1.512 178.729 177.300 -0.139 0.000 1.162 34 P CA 1.638 64.450 63.100 -0.479 0.000 0.879 34 P CB 0.211 31.570 31.700 -0.570 0.000 0.786 35 G N 0.767 109.507 108.800 -0.100 0.000 2.599 35 G HA2 -0.327 3.634 3.960 0.001 0.000 0.219 35 G HA3 -0.327 3.634 3.960 0.001 0.000 0.219 35 G C 1.620 176.515 174.900 -0.010 0.000 1.193 35 G CA 1.192 46.270 45.100 -0.037 0.000 0.778 35 G HN 0.166 nan 8.290 nan 0.000 0.589 36 K N 0.168 120.559 120.400 -0.015 0.000 1.975 36 K HA -0.105 4.216 4.320 0.001 0.000 0.230 36 K C 2.617 179.223 176.600 0.009 0.000 1.044 36 K CA 1.452 57.737 56.287 -0.004 0.000 1.022 36 K CB -1.190 31.310 32.500 -0.001 0.000 0.739 36 K HN 0.359 nan 8.250 nan 0.000 0.446 37 L N 1.137 122.389 121.223 0.048 0.000 2.089 37 L HA -0.251 4.090 4.340 0.001 0.000 0.213 37 L C 2.516 179.418 176.870 0.054 0.000 1.079 37 L CA 1.733 56.610 54.840 0.060 0.000 0.758 37 L CB -1.016 41.138 42.059 0.158 0.000 0.891 37 L HN 0.358 nan 8.230 nan 0.000 0.433 38 T N -0.143 114.484 114.554 0.122 0.000 2.720 38 T HA -0.183 4.168 4.350 0.001 0.000 0.268 38 T C 1.989 176.699 174.700 0.016 0.000 1.037 38 T CA 1.453 63.619 62.100 0.110 0.000 1.144 38 T CB -0.229 68.727 68.868 0.146 0.000 0.864 38 T HN 0.497 nan 8.240 nan 0.000 0.444 39 A N 0.767 123.582 122.820 -0.008 0.000 1.968 39 A HA 0.168 4.489 4.320 0.001 0.000 0.217 39 A C 2.250 179.785 177.584 -0.082 0.000 1.169 39 A CA 0.873 52.890 52.037 -0.034 0.000 0.638 39 A CB -0.677 18.305 19.000 -0.029 0.000 0.812 39 A HN 0.482 nan 8.150 nan 0.000 0.446 40 L N -0.168 120.985 121.223 -0.117 0.000 1.976 40 L HA -0.113 4.228 4.340 0.001 0.000 0.209 40 L C 2.272 178.964 176.870 -0.298 0.000 1.071 40 L CA 1.749 56.444 54.840 -0.243 0.000 0.746 40 L CB -0.297 41.592 42.059 -0.284 0.000 0.890 40 L HN 0.388 nan 8.230 nan 0.000 0.432 41 I N -0.171 120.267 120.570 -0.220 0.000 2.399 41 I HA -0.288 3.883 4.170 0.001 0.000 0.254 41 I C 2.583 178.628 176.117 -0.120 0.000 1.146 41 I CA 1.198 62.385 61.300 -0.189 0.000 1.412 41 I CB -0.481 37.451 38.000 -0.112 0.000 1.076 41 I HN 0.497 nan 8.210 nan 0.000 0.432 42 E N 0.985 121.134 120.200 -0.086 0.000 2.028 42 E HA -0.185 4.166 4.350 0.001 0.000 0.191 42 E C 2.351 178.929 176.600 -0.037 0.000 0.988 42 E CA 1.927 58.302 56.400 -0.041 0.000 0.799 42 E CB 0.057 29.741 29.700 -0.025 0.000 0.755 42 E HN 0.527 nan 8.360 nan 0.000 0.447 43 S N -0.012 115.650 115.700 -0.063 0.000 2.402 43 S HA -0.081 4.390 4.470 0.001 0.000 0.229 43 S C 2.243 176.837 174.600 -0.010 0.000 1.021 43 S CA 1.004 59.183 58.200 -0.035 0.000 0.974 43 S CB -0.508 62.664 63.200 -0.047 0.000 0.800 43 S HN 0.059 nan 8.310 nan 0.000 0.484 44 V N 2.238 122.087 119.914 -0.109 0.000 2.343 44 V HA -0.106 4.015 4.120 0.001 0.000 0.247 44 V C 2.511 178.678 176.094 0.121 0.000 1.051 44 V CA 1.613 63.874 62.300 -0.064 0.000 1.036 44 V CB -0.810 30.692 31.823 -0.534 0.000 0.654 44 V HN 0.472 nan 8.190 nan 0.000 0.451 45 L N -0.475 120.783 121.223 0.059 0.000 2.089 45 L HA -0.267 4.074 4.340 0.001 0.000 0.213 45 L C 2.471 179.416 176.870 0.124 0.000 1.079 45 L CA 2.206 57.112 54.840 0.109 0.000 0.758 45 L CB -0.690 41.413 42.059 0.074 0.000 0.891 45 L HN 0.412 nan 8.230 nan 0.000 0.433 46 T N -2.079 112.534 114.554 0.098 0.000 2.837 46 T HA -0.105 4.246 4.350 0.001 0.000 0.248 46 T C 1.803 176.562 174.700 0.097 0.000 1.033 46 T CA 1.512 63.664 62.100 0.086 0.000 1.150 46 T CB -0.197 68.704 68.868 0.054 0.000 0.865 46 T HN 0.495 nan 8.240 nan 0.000 0.425 47 T N -0.339 114.287 114.554 0.119 0.000 3.007 47 T HA -0.091 4.260 4.350 0.001 0.000 0.270 47 T C 1.335 176.024 174.700 -0.018 0.000 1.107 47 T CA 1.230 63.370 62.100 0.067 0.000 1.118 47 T CB -0.342 68.570 68.868 0.073 0.000 0.889 47 T HN 0.457 nan 8.240 nan 0.000 0.506 48 H N -0.074 119.057 119.070 0.101 0.000 3.046 48 H HA 0.430 4.987 4.556 0.002 0.000 0.262 48 H C 0.522 175.880 175.328 0.049 0.000 1.044 48 H CA -0.352 55.761 56.048 0.109 0.000 1.209 48 H CB 0.255 30.177 29.762 0.266 0.000 1.507 48 H HN 0.305 nan 8.280 nan 0.000 0.507 49 Q N 0.851 120.753 119.800 0.170 0.000 2.443 49 Q HA -0.124 4.217 4.340 0.001 0.000 0.337 49 Q C -2.471 173.591 176.000 0.104 0.000 1.401 49 Q CA -0.105 55.767 55.803 0.115 0.000 0.943 49 Q CB -0.674 28.104 28.738 0.066 0.000 1.177 49 Q HN 0.399 nan 8.270 nan 0.000 0.394 50 P HA -0.055 nan 4.420 nan 0.000 0.268 50 P C 0.422 177.808 177.300 0.144 0.000 1.205 50 P CA 0.309 63.470 63.100 0.102 0.000 0.771 50 P CB 0.846 32.662 31.700 0.195 0.000 0.858 51 T N -0.409 114.221 114.554 0.128 0.000 2.652 51 T HA -0.042 4.308 4.350 0.001 0.000 0.319 51 T C 0.935 175.743 174.700 0.179 0.000 1.029 51 T CA -0.255 61.937 62.100 0.154 0.000 0.990 51 T CB -0.032 68.876 68.868 0.067 0.000 1.098 51 T HN 0.504 nan 8.240 nan 0.000 0.520 52 W N 0.529 121.799 121.300 -0.050 0.000 2.381 52 W HA -0.020 4.641 4.660 0.002 0.000 0.301 52 W C 1.937 178.363 176.519 -0.155 0.000 1.205 52 W CA 1.626 58.817 57.345 -0.256 0.000 1.285 52 W CB -0.366 28.720 29.460 -0.623 0.000 1.133 52 W HN 0.752 nan 8.180 nan 0.000 0.521 53 D N 0.138 120.589 120.400 0.086 0.000 2.097 53 D HA -0.214 4.427 4.640 0.001 0.000 0.197 53 D C 1.489 177.761 176.300 -0.047 0.000 0.984 53 D CA 1.789 55.773 54.000 -0.026 0.000 0.826 53 D CB -0.603 40.245 40.800 0.080 0.000 0.973 53 D HN 0.151 nan 8.370 nan 0.000 0.460 54 D N 0.603 121.038 120.400 0.059 0.000 2.191 54 D HA -0.153 4.488 4.640 0.001 0.000 0.195 54 D C 2.213 178.626 176.300 0.188 0.000 1.003 54 D CA 0.655 54.735 54.000 0.132 0.000 0.867 54 D CB -0.415 40.414 40.800 0.048 0.000 0.926 54 D HN 0.255 nan 8.370 nan 0.000 0.450 55 C N 0.605 119.930 119.300 0.041 0.000 2.489 55 C HA -0.072 4.389 4.460 0.001 0.000 0.279 55 C C 2.624 177.557 174.990 -0.095 0.000 1.266 55 C CA 0.070 59.106 59.018 0.030 0.000 1.707 55 C CB -0.630 27.153 27.740 0.072 0.000 2.059 55 C HN 0.347 nan 8.230 nan 0.000 0.481 56 Q N 0.923 120.533 119.800 -0.317 0.000 2.103 56 Q HA -0.318 4.023 4.340 0.001 0.000 0.213 56 Q C 1.921 177.836 176.000 -0.142 0.000 1.008 56 Q CA 2.025 57.633 55.803 -0.325 0.000 0.879 56 Q CB -1.003 27.431 28.738 -0.507 0.000 0.946 56 Q HN 0.804 nan 8.270 nan 0.000 0.413 57 Q N -0.063 119.696 119.800 -0.067 0.000 2.079 57 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 57 Q C 2.226 178.216 176.000 -0.017 0.000 0.974 57 Q CA 0.686 56.487 55.803 -0.004 0.000 0.840 57 Q CB -0.107 28.685 28.738 0.089 0.000 0.898 57 Q HN 0.397 nan 8.270 nan 0.000 0.430 58 L N 0.383 121.626 121.223 0.033 0.000 1.989 58 L HA -0.236 4.105 4.340 0.001 0.000 0.211 58 L C 2.304 179.131 176.870 -0.073 0.000 1.071 58 L CA 1.308 56.117 54.840 -0.050 0.000 0.749 58 L CB -0.267 41.812 42.059 0.033 0.000 0.890 58 L HN 0.397 nan 8.230 nan 0.000 0.431 59 L N -1.154 120.027 121.223 -0.069 0.000 2.027 59 L HA -0.112 4.229 4.340 0.001 0.000 0.206 59 L C 2.648 179.469 176.870 -0.083 0.000 1.074 59 L CA 1.242 56.025 54.840 -0.096 0.000 0.745 59 L CB -1.315 40.681 42.059 -0.106 0.000 0.898 59 L HN 0.334 nan 8.230 nan 0.000 0.433 60 G N -0.324 108.433 108.800 -0.073 0.000 2.450 60 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 60 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 60 G C 1.520 176.398 174.900 -0.036 0.000 1.130 60 G CA 1.447 46.516 45.100 -0.051 0.000 0.760 60 G HN 0.351 nan 8.290 nan 0.000 0.557 61 T N 0.371 114.890 114.554 -0.059 0.000 3.067 61 T HA 0.208 4.559 4.350 0.001 0.000 0.261 61 T C 1.933 176.624 174.700 -0.014 0.000 1.110 61 T CA 0.354 62.420 62.100 -0.056 0.000 1.113 61 T CB 0.134 68.894 68.868 -0.181 0.000 0.917 61 T HN 0.181 nan 8.240 nan 0.000 0.499 62 L N -0.239 120.967 121.223 -0.028 0.000 2.817 62 L HA 0.453 4.794 4.340 0.001 0.000 0.248 62 L C -0.147 176.714 176.870 -0.015 0.000 1.133 62 L CA 0.166 55.002 54.840 -0.006 0.000 0.935 62 L CB 0.544 42.591 42.059 -0.020 0.000 1.266 62 L HN 0.130 nan 8.230 nan 0.000 0.535 63 L N -0.469 120.729 121.223 -0.041 0.000 2.371 63 L HA 0.431 4.771 4.340 0.001 0.000 0.262 63 L C 0.166 177.030 176.870 -0.011 0.000 1.006 63 L CA -0.653 54.156 54.840 -0.052 0.000 0.818 63 L CB 2.364 44.327 42.059 -0.160 0.000 1.354 63 L HN -0.011 nan 8.230 nan 0.000 0.415 64 T N -1.914 112.650 114.554 0.017 0.000 2.904 64 T HA 0.230 4.581 4.350 0.001 0.000 0.290 64 T C 1.373 176.081 174.700 0.014 0.000 1.018 64 T CA 0.005 62.120 62.100 0.025 0.000 1.075 64 T CB 1.570 70.464 68.868 0.044 0.000 0.986 64 T HN 0.752 nan 8.240 nan 0.000 0.523 65 G N 1.356 110.166 108.800 0.016 0.000 2.703 65 G HA2 -0.343 3.618 3.960 0.001 0.000 0.222 65 G HA3 -0.343 3.618 3.960 0.001 0.000 0.222 65 G C 1.260 176.172 174.900 0.019 0.000 1.183 65 G CA 1.409 46.519 45.100 0.015 0.000 0.775 65 G HN 0.804 nan 8.290 nan 0.000 0.615 66 E N 0.542 120.760 120.200 0.029 0.000 2.070 66 E HA -0.075 4.275 4.350 0.001 0.000 0.197 66 E C 2.536 179.162 176.600 0.043 0.000 1.004 66 E CA 1.486 57.909 56.400 0.038 0.000 0.805 66 E CB -0.266 29.462 29.700 0.046 0.000 0.744 66 E HN 0.712 nan 8.360 nan 0.000 0.451 67 E N 0.180 120.408 120.200 0.046 0.000 2.031 67 E HA -0.208 4.142 4.350 0.001 0.000 0.193 67 E C 2.057 178.625 176.600 -0.053 0.000 0.994 67 E CA 1.211 57.632 56.400 0.034 0.000 0.800 67 E CB -0.124 29.602 29.700 0.043 0.000 0.752 67 E HN 0.079 nan 8.360 nan 0.000 0.447 68 K N 0.617 120.981 120.400 -0.060 0.000 2.152 68 K HA -0.269 4.051 4.320 0.001 0.000 0.206 68 K C 2.216 178.813 176.600 -0.004 0.000 1.048 68 K CA 1.330 57.583 56.287 -0.056 0.000 0.933 68 K CB 0.092 32.567 32.500 -0.042 0.000 0.721 68 K HN -0.052 nan 8.250 nan 0.000 0.447 69 Q N 0.594 120.403 119.800 0.015 0.000 2.002 69 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 69 Q C 2.002 178.023 176.000 0.036 0.000 0.988 69 Q CA 1.971 57.795 55.803 0.035 0.000 0.843 69 Q CB -0.050 28.710 28.738 0.036 0.000 0.908 69 Q HN 0.271 nan 8.270 nan 0.000 0.420 70 R N -0.825 119.696 120.500 0.035 0.000 2.073 70 R HA -0.098 4.243 4.340 0.001 0.000 0.234 70 R C 2.334 178.649 176.300 0.025 0.000 1.134 70 R CA 1.477 57.603 56.100 0.043 0.000 0.952 70 R CB -0.763 29.585 30.300 0.081 0.000 0.850 70 R HN 0.117 nan 8.270 nan 0.000 0.433 71 V N 1.893 121.805 119.914 -0.004 0.000 2.252 71 V HA -0.258 3.863 4.120 0.001 0.000 0.249 71 V C 2.339 178.417 176.094 -0.028 0.000 1.056 71 V CA 1.841 64.115 62.300 -0.044 0.000 1.022 71 V CB -0.451 31.280 31.823 -0.153 0.000 0.641 71 V HN 0.317 nan 8.190 nan 0.000 0.445 72 L N -0.910 120.337 121.223 0.040 0.000 2.275 72 L HA -0.117 4.223 4.340 0.001 0.000 0.215 72 L C 2.322 179.210 176.870 0.029 0.000 1.119 72 L CA 0.996 55.920 54.840 0.140 0.000 0.790 72 L CB -0.454 41.784 42.059 0.298 0.000 0.919 72 L HN 0.348 nan 8.230 nan 0.000 0.443 73 L N -0.583 120.649 121.223 0.014 0.000 2.072 73 L HA -0.141 4.200 4.340 0.001 0.000 0.205 73 L C 2.689 179.519 176.870 -0.066 0.000 1.079 73 L CA 1.102 55.940 54.840 -0.004 0.000 0.752 73 L CB -0.465 41.603 42.059 0.016 0.000 0.906 73 L HN 0.305 nan 8.230 nan 0.000 0.436 74 E N 0.458 120.611 120.200 -0.079 0.000 2.072 74 E HA -0.164 4.187 4.350 0.001 0.000 0.191 74 E C 2.288 178.766 176.600 -0.205 0.000 0.985 74 E CA 1.245 57.585 56.400 -0.099 0.000 0.801 74 E CB -0.218 29.448 29.700 -0.057 0.000 0.750 74 E HN 0.409 nan 8.360 nan 0.000 0.452 75 A N 1.932 124.540 122.820 -0.354 0.000 1.917 75 A HA -0.262 4.059 4.320 0.001 0.000 0.219 75 A C 2.223 179.370 177.584 -0.729 0.000 1.182 75 A CA 1.890 53.490 52.037 -0.729 0.000 0.633 75 A CB -0.553 17.578 19.000 -1.449 0.000 0.819 75 A HN 0.141 nan 8.150 nan 0.000 0.448 76 R N -0.576 119.617 120.500 -0.512 0.000 2.075 76 R HA -0.076 4.265 4.340 0.001 0.000 0.232 76 R C 2.665 178.898 176.300 -0.111 0.000 1.126 76 R CA 1.866 57.845 56.100 -0.201 0.000 0.963 76 R CB -0.517 29.766 30.300 -0.029 0.000 0.858 76 R HN 0.561 nan 8.270 nan 0.000 0.435 77 K N 1.177 121.514 120.400 -0.105 0.000 2.015 77 K HA -0.097 4.224 4.320 0.001 0.000 0.216 77 K C 1.908 178.469 176.600 -0.064 0.000 1.052 77 K CA 1.867 58.116 56.287 -0.063 0.000 0.937 77 K CB -1.320 31.147 32.500 -0.055 0.000 0.719 77 K HN 0.378 nan 8.250 nan 0.000 0.446 78 A N 0.638 123.402 122.820 -0.095 0.000 2.268 78 A HA 0.448 4.769 4.320 0.001 0.000 0.221 78 A C 0.955 178.507 177.584 -0.053 0.000 1.287 78 A CA 0.134 52.130 52.037 -0.070 0.000 0.902 78 A CB -0.799 18.154 19.000 -0.078 0.000 0.877 78 A HN 0.293 nan 8.150 nan 0.000 0.487 88 Q N 0.997 120.812 119.800 0.025 0.000 2.043 88 Q HA 0.400 4.741 4.340 0.001 0.000 0.219 88 Q C -0.183 175.835 176.000 0.031 0.000 0.762 88 Q CA -0.146 55.673 55.803 0.026 0.000 0.943 88 Q CB 0.636 29.385 28.738 0.019 0.000 1.194 88 Q HN 0.511 nan 8.270 nan 0.000 0.447 89 L N 3.075 124.319 121.223 0.034 0.000 2.477 89 L HA 0.119 4.460 4.340 0.001 0.000 0.272 89 L C -1.685 175.213 176.870 0.047 0.000 1.157 89 L CA -1.248 53.614 54.840 0.037 0.000 0.889 89 L CB 0.811 42.892 42.059 0.035 0.000 1.158 89 L HN 0.136 nan 8.230 nan 0.000 0.473 90 P HA -0.213 nan 4.420 nan 0.000 0.214 90 P C 1.028 178.364 177.300 0.060 0.000 1.163 90 P CA 1.741 64.872 63.100 0.052 0.000 0.889 90 P CB -0.082 31.642 31.700 0.041 0.000 0.790 91 N N -0.388 118.343 118.700 0.050 0.000 2.192 91 N HA -0.230 4.511 4.740 0.001 0.000 0.188 91 N C 1.755 177.308 175.510 0.072 0.000 1.013 91 N CA 1.188 54.270 53.050 0.052 0.000 0.863 91 N CB -0.578 37.933 38.487 0.040 0.000 0.990 91 N HN 0.195 nan 8.380 nan 0.000 0.430 92 E N -0.467 119.780 120.200 0.079 0.000 2.460 92 E HA 0.107 4.458 4.350 0.001 0.000 0.200 92 E C 1.462 178.141 176.600 0.132 0.000 1.011 92 E CA -0.202 56.259 56.400 0.102 0.000 0.912 92 E CB 0.423 30.173 29.700 0.082 0.000 0.953 92 E HN 0.190 nan 8.360 nan 0.000 0.494 93 V N 1.443 121.430 119.914 0.122 0.000 2.515 93 V HA -0.206 3.914 4.120 0.001 0.000 0.250 93 V C 1.218 177.444 176.094 0.220 0.000 1.058 93 V CA 1.991 64.381 62.300 0.151 0.000 1.064 93 V CB -0.141 31.750 31.823 0.114 0.000 0.675 93 V HN 0.290 nan 8.190 nan 0.000 0.461 94 D N 0.191 120.698 120.400 0.179 0.000 2.149 94 D HA 0.015 4.656 4.640 0.001 0.000 0.206 94 D C 2.258 178.680 176.300 0.203 0.000 0.967 94 D CA 1.347 55.455 54.000 0.180 0.000 0.848 94 D CB -0.606 40.252 40.800 0.097 0.000 0.998 94 D HN 0.353 nan 8.370 nan 0.000 0.474 95 A N 1.264 124.189 122.820 0.174 0.000 1.929 95 A HA -0.251 4.070 4.320 0.001 0.000 0.221 95 A C 2.257 180.037 177.584 0.327 0.000 1.211 95 A CA 3.072 55.230 52.037 0.202 0.000 0.657 95 A CB -0.876 18.235 19.000 0.186 0.000 0.827 95 A HN 0.289 nan 8.150 nan 0.000 0.462 96 A N -3.412 119.620 122.820 0.354 0.000 1.935 96 A HA 0.414 4.735 4.320 0.001 0.000 0.214 96 A C 0.839 178.802 177.584 0.632 0.000 1.178 96 A CA 1.057 53.348 52.037 0.424 0.000 0.640 96 A CB 0.010 19.191 19.000 0.302 0.000 0.825 96 A HN 0.785 nan 8.150 nan 0.000 0.447 97 F N 1.052 121.262 119.950 0.434 0.000 2.872 97 F HA 0.369 4.897 4.527 0.001 0.000 0.365 97 F C -2.876 173.189 175.800 0.441 0.000 1.296 97 F CA -2.511 55.824 58.000 0.558 0.000 1.199 97 F CB 1.809 41.008 39.000 0.332 0.000 1.687 97 F HN -0.050 nan 8.300 nan 0.000 0.604 98 P HA 0.198 nan 4.420 nan 0.000 0.281 98 P C 0.655 178.012 177.300 0.096 0.000 1.252 98 P CA -0.115 62.998 63.100 0.022 0.000 0.778 98 P CB 2.008 33.512 31.700 -0.326 0.000 0.895 99 L N 1.371 122.697 121.223 0.171 0.000 2.217 99 L HA -0.019 4.321 4.340 0.001 0.000 0.211 99 L C 1.214 178.277 176.870 0.322 0.000 1.107 99 L CA 1.456 56.460 54.840 0.273 0.000 0.783 99 L CB -0.148 42.038 42.059 0.212 0.000 0.919 99 L HN 0.443 nan 8.230 nan 0.000 0.442 100 E N -0.962 119.244 120.200 0.011 0.000 2.235 100 E HA 0.279 4.630 4.350 0.001 0.000 0.265 100 E C -0.320 175.767 176.600 -0.855 0.000 0.940 100 E CA -0.924 55.385 56.400 -0.152 0.000 0.819 100 E CB 1.093 30.718 29.700 -0.126 0.000 1.206 100 E HN -0.047 nan 8.360 nan 0.000 0.409 101 R N 2.833 122.786 120.500 -0.911 0.000 2.488 101 R HA 0.013 4.354 4.340 0.001 0.000 0.317 101 R C -1.953 173.672 176.300 -1.125 0.000 0.941 101 R CA -0.723 54.554 56.100 -1.370 0.000 1.076 101 R CB 0.071 30.064 30.300 -0.511 0.000 0.917 101 R HN 0.324 nan 8.270 nan 0.000 0.407 102 P HA 0.187 nan 4.420 nan 0.000 0.282 102 P C -1.296 175.506 177.300 -0.831 0.000 1.287 102 P CA -0.463 61.940 63.100 -1.161 0.000 0.792 102 P CB 0.706 31.247 31.700 -1.932 0.000 1.163 103 D N -1.584 118.488 120.400 -0.547 0.000 2.795 103 D HA 0.201 4.842 4.640 0.001 0.000 0.335 103 D C -0.606 175.647 176.300 -0.078 0.000 1.262 103 D CA -0.416 53.416 54.000 -0.281 0.000 0.885 103 D CB -0.449 40.236 40.800 -0.191 0.000 1.047 103 D HN 0.174 nan 8.370 nan 0.000 0.500 104 W N 0.944 122.134 121.300 -0.184 0.000 2.190 104 W HA 0.291 4.952 4.660 0.002 0.000 0.330 104 W C 0.362 176.836 176.519 -0.075 0.000 1.299 104 W CA -0.845 56.431 57.345 -0.116 0.000 1.215 104 W CB 0.299 29.709 29.460 -0.082 0.000 1.147 104 W HN 0.182 nan 8.180 nan 0.000 0.563 105 D N 2.477 122.966 120.400 0.149 0.000 2.485 105 D HA 0.064 4.705 4.640 0.001 0.000 0.221 105 D C 0.929 177.242 176.300 0.022 0.000 1.112 105 D CA -0.445 53.546 54.000 -0.015 0.000 0.911 105 D CB 0.050 40.824 40.800 -0.042 0.000 1.019 105 D HN 0.278 nan 8.370 nan 0.000 0.516 106 Y N 1.522 121.867 120.300 0.074 0.000 2.639 106 Y HA -0.050 4.501 4.550 0.001 0.000 0.297 106 Y C 1.936 177.863 175.900 0.046 0.000 1.151 106 Y CA 1.042 59.184 58.100 0.070 0.000 1.335 106 Y CB -1.213 37.296 38.460 0.081 0.000 0.994 106 Y HN 0.277 nan 8.280 nan 0.000 0.548 107 T N -2.091 112.397 114.554 -0.110 0.000 2.896 107 T HA -0.016 4.335 4.350 0.001 0.000 0.263 107 T C 1.036 175.745 174.700 0.015 0.000 1.050 107 T CA 0.799 62.879 62.100 -0.033 0.000 1.140 107 T CB -1.126 67.662 68.868 -0.134 0.000 0.877 107 T HN 0.492 nan 8.240 nan 0.000 0.457 108 T N -0.655 113.899 114.554 0.000 0.000 2.881 108 T HA 0.386 4.737 4.350 0.001 0.000 0.278 108 T C 0.922 175.637 174.700 0.026 0.000 0.982 108 T CA -0.454 61.652 62.100 0.010 0.000 0.989 108 T CB 1.077 69.944 68.868 -0.002 0.000 1.058 108 T HN 0.036 nan 8.240 nan 0.000 0.529 109 T N 0.169 114.729 114.554 0.011 0.000 3.160 109 T HA 0.048 4.399 4.350 0.001 0.000 0.257 109 T C 1.560 176.246 174.700 -0.024 0.000 1.147 109 T CA 0.628 62.726 62.100 -0.003 0.000 1.064 109 T CB -0.291 68.571 68.868 -0.010 0.000 0.949 109 T HN 0.815 nan 8.240 nan 0.000 0.526 110 E N 1.968 122.165 120.200 -0.006 0.000 2.001 110 E HA -0.029 4.321 4.350 0.001 0.000 0.193 110 E C 2.401 179.008 176.600 0.012 0.000 0.994 110 E CA 1.798 58.202 56.400 0.006 0.000 0.815 110 E CB -0.981 28.738 29.700 0.033 0.000 0.770 110 E HN 0.298 nan 8.360 nan 0.000 0.453 111 G N 0.292 109.117 108.800 0.041 0.000 2.414 111 G HA2 -0.258 3.703 3.960 0.001 0.000 0.215 111 G HA3 -0.258 3.703 3.960 0.001 0.000 0.215 111 G C 1.716 176.631 174.900 0.024 0.000 1.188 111 G CA 0.799 45.931 45.100 0.053 0.000 0.783 111 G HN 0.180 nan 8.290 nan 0.000 0.537 112 R N 0.247 120.785 120.500 0.063 0.000 2.117 112 R HA -0.122 4.219 4.340 0.001 0.000 0.243 112 R C 2.442 178.740 176.300 -0.004 0.000 1.143 112 R CA 1.462 57.601 56.100 0.066 0.000 0.968 112 R CB -0.344 30.001 30.300 0.075 0.000 0.863 112 R HN 0.305 nan 8.270 nan 0.000 0.444 113 N N -0.200 118.460 118.700 -0.067 0.000 2.039 113 N HA -0.150 4.591 4.740 0.001 0.000 0.193 113 N C 1.692 177.071 175.510 -0.220 0.000 1.044 113 N CA 1.194 54.159 53.050 -0.142 0.000 0.847 113 N CB -0.462 37.903 38.487 -0.203 0.000 1.030 113 N HN 0.261 nan 8.380 nan 0.000 0.422 114 H N 0.571 119.427 119.070 -0.357 0.000 2.353 114 H HA -0.082 4.475 4.556 0.002 0.000 0.298 114 H C 2.119 177.075 175.328 -0.619 0.000 1.103 114 H CA 1.081 56.704 56.048 -0.709 0.000 1.293 114 H CB -0.449 28.443 29.762 -1.450 0.000 1.372 114 H HN 0.190 nan 8.280 nan 0.000 0.501 115 L N 0.010 121.116 121.223 -0.195 0.000 1.971 115 L HA -0.214 4.127 4.340 0.001 0.000 0.215 115 L C 2.776 179.744 176.870 0.162 0.000 1.072 115 L CA 1.393 56.306 54.840 0.122 0.000 0.758 115 L CB -0.731 41.451 42.059 0.205 0.000 0.889 115 L HN 0.105 nan 8.230 nan 0.000 0.433 116 V N -0.352 119.608 119.914 0.077 0.000 2.282 116 V HA -0.333 3.788 4.120 0.001 0.000 0.249 116 V C 2.435 178.583 176.094 0.091 0.000 1.057 116 V CA 1.861 64.208 62.300 0.078 0.000 1.032 116 V CB -0.731 31.109 31.823 0.029 0.000 0.645 116 V HN 0.283 nan 8.190 nan 0.000 0.447 117 L N -0.917 120.339 121.223 0.055 0.000 1.970 117 L HA -0.218 4.122 4.340 0.001 0.000 0.212 117 L C 2.404 179.408 176.870 0.224 0.000 1.071 117 L CA 2.301 57.198 54.840 0.094 0.000 0.751 117 L CB -0.827 41.262 42.059 0.049 0.000 0.889 117 L HN 0.399 nan 8.230 nan 0.000 0.432 118 Y N 0.262 120.680 120.300 0.197 0.000 2.114 118 Y HA -0.340 4.211 4.550 0.001 0.000 0.282 118 Y C 2.663 178.768 175.900 0.341 0.000 1.165 118 Y CA 1.996 60.324 58.100 0.381 0.000 1.148 118 Y CB -0.172 38.588 38.460 0.501 0.000 0.972 118 Y HN 0.147 nan 8.280 nan 0.000 0.504 119 R N -0.342 120.344 120.500 0.310 0.000 2.075 119 R HA -0.238 4.103 4.340 0.001 0.000 0.230 119 R C 2.313 178.668 176.300 0.091 0.000 1.140 119 R CA 1.984 58.190 56.100 0.177 0.000 0.928 119 R CB -0.772 29.637 30.300 0.182 0.000 0.834 119 R HN 0.406 nan 8.270 nan 0.000 0.429 120 Q N 0.599 120.451 119.800 0.088 0.000 2.173 120 Q HA -0.167 4.174 4.340 0.001 0.000 0.208 120 Q C 2.171 178.189 176.000 0.030 0.000 0.989 120 Q CA 1.430 57.263 55.803 0.050 0.000 0.872 120 Q CB -0.124 28.641 28.738 0.044 0.000 0.909 120 Q HN 0.329 nan 8.270 nan 0.000 0.420 121 L N -0.466 120.788 121.223 0.052 0.000 2.156 121 L HA -0.142 4.199 4.340 0.001 0.000 0.208 121 L C 2.191 179.009 176.870 -0.088 0.000 1.095 121 L CA 0.479 55.314 54.840 -0.008 0.000 0.770 121 L CB -0.186 41.936 42.059 0.105 0.000 0.914 121 L HN 0.280 nan 8.230 nan 0.000 0.439 122 L N -0.724 120.496 121.223 -0.005 0.000 2.093 122 L HA -0.211 4.130 4.340 0.001 0.000 0.208 122 L C 2.377 179.224 176.870 -0.037 0.000 1.085 122 L CA 1.006 55.838 54.840 -0.013 0.000 0.755 122 L CB -0.124 41.908 42.059 -0.045 0.000 0.904 122 L HN 0.180 nan 8.230 nan 0.000 0.435 123 L N 0.058 121.271 121.223 -0.016 0.000 2.046 123 L HA -0.137 4.204 4.340 0.001 0.000 0.208 123 L C 2.596 179.458 176.870 -0.014 0.000 1.077 123 L CA 2.070 56.907 54.840 -0.007 0.000 0.747 123 L CB -1.276 40.787 42.059 0.007 0.000 0.896 123 L HN 0.299 nan 8.230 nan 0.000 0.432 124 A N -0.402 122.396 122.820 -0.036 0.000 1.873 124 A HA -0.150 4.171 4.320 0.001 0.000 0.218 124 A C 2.391 179.945 177.584 -0.051 0.000 1.193 124 A CA 1.975 53.985 52.037 -0.046 0.000 0.629 124 A CB -1.663 17.293 19.000 -0.073 0.000 0.826 124 A HN 0.525 nan 8.150 nan 0.000 0.447 125 G N -0.001 108.741 108.800 -0.098 0.000 2.631 125 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 125 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 125 G C 1.370 176.267 174.900 -0.004 0.000 1.214 125 G CA 1.482 46.526 45.100 -0.094 0.000 0.785 125 G HN 0.337 nan 8.290 nan 0.000 0.596 126 L N 0.755 121.984 121.223 0.009 0.000 1.991 126 L HA -0.228 4.113 4.340 0.001 0.000 0.221 126 L C 3.050 180.053 176.870 0.223 0.000 1.079 126 L CA 2.086 57.001 54.840 0.124 0.000 0.778 126 L CB -1.522 40.582 42.059 0.075 0.000 0.893 126 L HN 0.418 nan 8.230 nan 0.000 0.437 127 Q N -0.853 119.009 119.800 0.104 0.000 1.998 127 Q HA -0.286 4.055 4.340 0.001 0.000 0.209 127 Q C 2.050 178.083 176.000 0.055 0.000 1.002 127 Q CA 2.254 58.095 55.803 0.063 0.000 0.858 127 Q CB -0.331 28.421 28.738 0.024 0.000 0.932 127 Q HN 0.511 nan 8.270 nan 0.000 0.416 128 N N -0.168 118.554 118.700 0.037 0.000 2.289 128 N HA -0.111 4.630 4.740 0.001 0.000 0.184 128 N C 1.366 176.902 175.510 0.043 0.000 1.016 128 N CA 1.138 54.201 53.050 0.022 0.000 0.872 128 N CB -0.174 38.311 38.487 -0.004 0.000 0.973 128 N HN 0.311 nan 8.380 nan 0.000 0.433 129 A N -0.203 122.677 122.820 0.100 0.000 1.969 129 A HA 0.120 4.441 4.320 0.001 0.000 0.218 129 A C 2.027 179.661 177.584 0.083 0.000 1.169 129 A CA 1.593 53.714 52.037 0.139 0.000 0.635 129 A CB -0.854 18.312 19.000 0.278 0.000 0.810 129 A HN 0.364 nan 8.150 nan 0.000 0.445 130 G N -0.715 108.106 108.800 0.035 0.000 2.535 130 G HA2 0.350 4.311 3.960 0.001 0.000 0.210 130 G HA3 0.350 4.311 3.960 0.001 0.000 0.210 130 G C 1.065 175.925 174.900 -0.067 0.000 1.593 130 G CA 0.820 45.853 45.100 -0.112 0.000 0.948 130 G HN 0.819 nan 8.290 nan 0.000 0.476 131 R N 0.000 120.468 120.500 -0.054 0.000 2.786 131 R HA 0.000 4.341 4.340 0.001 0.000 0.208 131 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 131 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535