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_R DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVX XXXXXXXQLP 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 0.000 177.068 177.300 -0.387 0.000 1.155 1 P CA 0.000 62.808 63.100 -0.486 0.000 0.800 1 P CB 0.000 31.473 31.700 -0.379 0.000 0.726 2 L N 2.450 123.553 121.223 -0.199 0.000 2.313 2 L HA 0.806 5.146 4.340 0.000 0.000 0.283 2 L C 0.549 177.358 176.870 -0.102 0.000 1.013 2 L CA -0.549 54.194 54.840 -0.162 0.000 0.816 2 L CB 1.667 43.620 42.059 -0.176 0.000 1.236 2 L HN 0.439 nan 8.230 nan 0.000 0.419 3 R N 2.616 123.068 120.500 -0.080 0.000 2.831 3 R HA 0.657 4.997 4.340 0.000 0.000 0.266 3 R C -1.766 174.526 176.300 -0.013 0.000 1.051 3 R CA -1.004 55.067 56.100 -0.048 0.000 0.943 3 R CB 1.242 31.504 30.300 -0.064 0.000 1.228 3 R HN 0.287 nan 8.270 nan 0.000 0.467 4 L N 2.051 123.273 121.223 -0.002 0.000 2.313 4 L HA 0.361 4.701 4.340 0.000 0.000 0.282 4 L C 1.142 178.019 176.870 0.011 0.000 1.092 4 L CA 0.573 55.422 54.840 0.016 0.000 0.831 4 L CB 0.933 43.001 42.059 0.016 0.000 1.159 4 L HN 0.870 nan 8.230 nan 0.000 0.442 5 G N 2.101 110.914 108.800 0.023 0.000 2.590 5 G HA2 0.250 4.210 3.960 0.000 0.000 0.276 5 G HA3 0.250 4.210 3.960 0.000 0.000 0.276 5 G C 1.075 175.984 174.900 0.015 0.000 1.337 5 G CA -0.044 45.067 45.100 0.019 0.000 1.030 5 G HN 0.848 nan 8.290 nan 0.000 0.534 6 G N -0.283 108.525 108.800 0.013 0.000 2.527 6 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 6 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 6 G C 1.220 176.128 174.900 0.013 0.000 1.117 6 G CA 1.280 46.387 45.100 0.011 0.000 0.759 6 G HN 0.712 nan 8.290 nan 0.000 0.556 7 N N -1.307 117.403 118.700 0.018 0.000 2.203 7 N HA 0.284 5.024 4.740 0.000 0.000 0.207 7 N C 1.396 176.918 175.510 0.020 0.000 1.130 7 N CA 0.518 53.579 53.050 0.018 0.000 0.861 7 N CB 0.195 38.694 38.487 0.019 0.000 1.005 7 N HN 0.335 nan 8.380 nan 0.000 0.507 8 G N -0.618 108.195 108.800 0.022 0.000 2.175 8 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 8 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 8 G C -0.358 174.561 174.900 0.032 0.000 0.982 8 G CA 0.013 45.126 45.100 0.023 0.000 0.641 8 G HN 0.456 nan 8.290 nan 0.000 0.527 9 Q N -0.083 119.741 119.800 0.039 0.000 2.259 9 Q HA 0.595 4.936 4.340 0.000 0.000 0.249 9 Q C 0.290 176.335 176.000 0.074 0.000 0.914 9 Q CA -0.903 54.934 55.803 0.056 0.000 0.904 9 Q CB 1.911 30.683 28.738 0.056 0.000 1.213 9 Q HN 0.256 nan 8.270 nan 0.000 0.428 10 L N 2.207 123.490 121.223 0.100 0.000 2.499 10 L HA -0.041 4.299 4.340 0.000 0.000 0.281 10 L C -0.154 176.827 176.870 0.184 0.000 1.234 10 L CA 1.408 56.324 54.840 0.127 0.000 0.839 10 L CB 0.268 42.429 42.059 0.170 0.000 1.104 10 L HN 0.656 nan 8.230 nan 0.000 0.500 11 Q N 1.163 121.045 119.800 0.135 0.000 2.630 11 Q HA 0.275 4.615 4.340 0.000 0.000 0.295 11 Q C -2.037 174.004 176.000 0.068 0.000 0.944 11 Q CA -0.799 55.094 55.803 0.150 0.000 0.766 11 Q CB 2.406 31.199 28.738 0.093 0.000 1.471 11 Q HN 0.536 nan 8.270 nan 0.000 0.416 12 Y N -0.792 119.490 120.300 -0.030 0.000 2.429 12 Y HA 0.692 5.242 4.550 0.000 0.000 0.342 12 Y C -1.294 174.569 175.900 -0.061 0.000 1.004 12 Y CA -0.107 57.930 58.100 -0.105 0.000 1.075 12 Y CB 1.203 39.617 38.460 -0.077 0.000 1.214 12 Y HN 0.687 nan 8.280 nan 0.000 0.455 13 W N 5.500 126.309 121.300 -0.819 0.000 3.274 13 W HA 0.612 5.272 4.660 0.000 0.000 0.327 13 W C -3.088 172.910 176.519 -0.868 0.000 1.172 13 W CA -2.487 54.505 57.345 -0.588 0.000 1.217 13 W CB 0.738 30.041 29.460 -0.262 0.000 1.376 13 W HN 0.557 nan 8.180 nan 0.000 0.507 14 P HA 0.450 nan 4.420 nan 0.000 0.274 14 P C -0.090 177.074 177.300 -0.226 0.000 1.237 14 P CA -0.172 62.727 63.100 -0.335 0.000 0.793 14 P CB 0.528 32.214 31.700 -0.023 0.000 0.977 15 F N -0.046 119.830 119.950 -0.123 0.000 2.629 15 F HA -0.043 4.484 4.527 0.000 0.000 0.369 15 F C 1.739 177.447 175.800 -0.153 0.000 1.125 15 F CA 0.442 58.361 58.000 -0.135 0.000 1.330 15 F CB 0.182 39.085 39.000 -0.162 0.000 1.071 15 F HN 0.203 nan 8.300 nan 0.000 0.595 16 S N 1.601 117.331 115.700 0.050 0.000 2.549 16 S HA 0.043 4.514 4.470 0.000 0.000 0.279 16 S C 1.186 175.688 174.600 -0.164 0.000 1.321 16 S CA -0.274 57.892 58.200 -0.057 0.000 1.054 16 S CB 0.836 63.991 63.200 -0.075 0.000 0.899 16 S HN 0.756 nan 8.310 nan 0.000 0.497 17 S N 4.112 119.738 115.700 -0.122 0.000 2.402 17 S HA -0.082 4.389 4.470 0.000 0.000 0.229 17 S C 1.977 176.460 174.600 -0.194 0.000 1.021 17 S CA 1.342 59.426 58.200 -0.194 0.000 0.974 17 S CB -0.665 62.534 63.200 -0.003 0.000 0.800 17 S HN 0.630 nan 8.310 nan 0.000 0.484 18 S N 2.439 118.073 115.700 -0.111 0.000 2.369 18 S HA -0.169 4.301 4.470 0.000 0.000 0.225 18 S C 1.614 176.013 174.600 -0.334 0.000 1.043 18 S CA 1.817 59.943 58.200 -0.124 0.000 1.074 18 S CB -0.812 62.330 63.200 -0.096 0.000 0.962 18 S HN 0.625 nan 8.310 nan 0.000 0.433 19 D N 1.188 121.267 120.400 -0.535 0.000 2.123 19 D HA -0.058 4.582 4.640 0.000 0.000 0.196 19 D C 1.947 177.283 176.300 -1.607 0.000 0.992 19 D CA 0.826 54.150 54.000 -1.128 0.000 0.833 19 D CB -0.475 39.596 40.800 -1.214 0.000 0.954 19 D HN 0.312 nan 8.370 nan 0.000 0.455 20 L N -0.600 119.941 121.223 -1.138 0.000 2.046 20 L HA -0.177 4.163 4.340 0.000 0.000 0.208 20 L C 2.383 178.962 176.870 -0.486 0.000 1.077 20 L CA 1.103 55.442 54.840 -0.835 0.000 0.747 20 L CB -0.464 41.131 42.059 -0.774 0.000 0.896 20 L HN 0.117 nan 8.230 nan 0.000 0.432 21 Y N -0.517 119.621 120.300 -0.270 0.000 2.286 21 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 21 Y C 2.564 178.398 175.900 -0.110 0.000 1.124 21 Y CA 0.397 58.412 58.100 -0.142 0.000 1.178 21 Y CB -0.185 38.207 38.460 -0.114 0.000 1.010 21 Y HN 0.225 nan 8.280 nan 0.000 0.536 22 N N -0.356 118.316 118.700 -0.047 0.000 2.104 22 N HA -0.203 4.537 4.740 0.000 0.000 0.190 22 N C 1.336 176.916 175.510 0.117 0.000 1.024 22 N CA 1.385 54.431 53.050 -0.007 0.000 0.853 22 N CB -0.588 37.859 38.487 -0.067 0.000 1.008 22 N HN 0.425 nan 8.380 nan 0.000 0.424 23 W N 1.866 123.135 121.300 -0.051 0.000 2.425 23 W HA 0.059 4.719 4.660 0.000 0.000 0.277 23 W C 2.200 178.694 176.519 -0.041 0.000 1.231 23 W CA 0.201 57.504 57.345 -0.071 0.000 1.248 23 W CB -0.623 28.747 29.460 -0.149 0.000 1.117 23 W HN 0.094 nan 8.180 nan 0.000 0.568 24 K N 0.461 120.966 120.400 0.176 0.000 2.067 24 K HA -0.064 4.256 4.320 0.000 0.000 0.203 24 K C 1.103 177.768 176.600 0.109 0.000 1.048 24 K CA 0.746 57.111 56.287 0.129 0.000 0.954 24 K CB -0.469 32.115 32.500 0.139 0.000 0.737 24 K HN -0.024 nan 8.250 nan 0.000 0.444 25 N N 1.771 120.535 118.700 0.106 0.000 2.501 25 N HA -0.043 4.697 4.740 0.000 0.000 0.195 25 N C 0.198 175.748 175.510 0.066 0.000 1.213 25 N CA 0.432 53.526 53.050 0.073 0.000 0.864 25 N CB 0.075 38.597 38.487 0.058 0.000 0.999 25 N HN 0.199 nan 8.380 nan 0.000 0.454 26 N N 0.074 118.823 118.700 0.081 0.000 2.217 26 N HA 0.142 4.882 4.740 0.000 0.000 0.239 26 N C -1.063 174.484 175.510 0.062 0.000 1.330 26 N CA -0.032 53.062 53.050 0.072 0.000 0.838 26 N CB 0.686 39.230 38.487 0.095 0.000 1.287 26 N HN 0.128 nan 8.380 nan 0.000 0.498 27 N N -0.193 118.543 118.700 0.060 0.000 2.591 27 N HA 0.450 5.191 4.740 0.000 0.000 0.263 27 N C -2.786 172.751 175.510 0.044 0.000 1.308 27 N CA -0.838 52.240 53.050 0.047 0.000 0.837 27 N CB 2.008 40.524 38.487 0.049 0.000 1.548 27 N HN -0.137 nan 8.380 nan 0.000 0.493 28 P HA 0.180 nan 4.420 nan 0.000 0.274 28 P C -0.592 176.737 177.300 0.049 0.000 1.246 28 P CA -0.561 62.557 63.100 0.029 0.000 0.795 28 P CB 0.444 32.148 31.700 0.007 0.000 1.006 29 S N 0.764 116.494 115.700 0.049 0.000 2.563 29 S HA -0.030 4.441 4.470 0.000 0.000 0.284 29 S C 0.992 175.652 174.600 0.100 0.000 1.331 29 S CA -0.386 57.862 58.200 0.081 0.000 1.047 29 S CB -0.342 62.896 63.200 0.064 0.000 0.859 29 S HN 0.411 nan 8.310 nan 0.000 0.514 30 F N 3.617 123.567 119.950 0.000 0.000 2.095 30 F HA -0.095 4.432 4.527 0.000 0.000 0.298 30 F C 2.397 178.194 175.800 -0.005 0.000 1.104 30 F CA 2.259 60.256 58.000 -0.005 0.000 1.232 30 F CB -0.995 38.003 39.000 -0.005 0.000 0.987 30 F HN 0.695 nan 8.300 nan 0.000 0.475 31 S N 0.105 115.796 115.700 -0.015 0.000 2.354 31 S HA -0.282 4.188 4.470 0.000 0.000 0.219 31 S C 1.911 176.431 174.600 -0.134 0.000 1.035 31 S CA 1.390 59.522 58.200 -0.115 0.000 1.037 31 S CB -0.670 62.535 63.200 0.010 0.000 0.956 31 S HN 0.599 nan 8.310 nan 0.000 0.428 32 E N 0.887 121.052 120.200 -0.059 0.000 2.072 32 E HA -0.253 4.097 4.350 0.000 0.000 0.218 32 E C 0.089 176.641 176.600 -0.079 0.000 1.051 32 E CA 1.788 58.157 56.400 -0.050 0.000 0.880 32 E CB -0.009 29.680 29.700 -0.018 0.000 0.783 32 E HN 0.283 nan 8.360 nan 0.000 0.473 33 D N -1.275 119.074 120.400 -0.084 0.000 2.505 33 D HA 0.169 4.809 4.640 0.000 0.000 0.250 33 D C -2.014 174.189 176.300 -0.161 0.000 1.164 33 D CA -2.264 51.672 54.000 -0.107 0.000 0.870 33 D CB 1.795 42.559 40.800 -0.060 0.000 1.160 33 D HN -0.089 nan 8.370 nan 0.000 0.549 34 P HA -0.009 nan 4.420 nan 0.000 0.208 34 P C 1.494 178.706 177.300 -0.147 0.000 1.203 34 P CA 1.214 64.036 63.100 -0.464 0.000 0.920 34 P CB -0.078 31.188 31.700 -0.724 0.000 0.769 35 G N 0.644 109.375 108.800 -0.114 0.000 2.830 35 G HA2 -0.460 3.501 3.960 0.000 0.000 0.230 35 G HA3 -0.460 3.501 3.960 0.000 0.000 0.230 35 G C 1.852 176.745 174.900 -0.011 0.000 1.172 35 G CA 3.470 48.545 45.100 -0.040 0.000 0.764 35 G HN 0.615 nan 8.290 nan 0.000 0.640 36 K N 0.599 120.988 120.400 -0.019 0.000 1.977 36 K HA -0.075 4.245 4.320 0.000 0.000 0.231 36 K C 2.534 179.136 176.600 0.003 0.000 1.040 36 K CA 1.908 58.189 56.287 -0.010 0.000 1.029 36 K CB -1.337 31.158 32.500 -0.008 0.000 0.737 36 K HN 0.366 nan 8.250 nan 0.000 0.446 37 L N 1.014 122.258 121.223 0.035 0.000 2.054 37 L HA -0.307 4.033 4.340 0.000 0.000 0.220 37 L C 2.924 179.830 176.870 0.060 0.000 1.081 37 L CA 2.656 57.532 54.840 0.059 0.000 0.780 37 L CB -1.060 41.097 42.059 0.163 0.000 0.893 37 L HN 0.698 nan 8.230 nan 0.000 0.438 38 T N -0.563 114.067 114.554 0.126 0.000 2.699 38 T HA -0.226 4.125 4.350 0.000 0.000 0.268 38 T C 1.797 176.514 174.700 0.028 0.000 1.036 38 T CA 1.527 63.704 62.100 0.128 0.000 1.147 38 T CB -0.253 68.710 68.868 0.160 0.000 0.862 38 T HN 0.540 nan 8.240 nan 0.000 0.446 39 A N 0.688 123.506 122.820 -0.003 0.000 1.930 39 A HA 0.213 4.534 4.320 0.000 0.000 0.215 39 A C 2.248 179.784 177.584 -0.079 0.000 1.176 39 A CA 0.809 52.826 52.037 -0.033 0.000 0.632 39 A CB -0.663 18.319 19.000 -0.030 0.000 0.819 39 A HN 0.486 nan 8.150 nan 0.000 0.445 40 L N -0.106 121.049 121.223 -0.113 0.000 1.989 40 L HA -0.160 4.180 4.340 0.000 0.000 0.211 40 L C 2.293 179.004 176.870 -0.266 0.000 1.071 40 L CA 1.894 56.596 54.840 -0.230 0.000 0.749 40 L CB -0.313 41.581 42.059 -0.275 0.000 0.890 40 L HN 0.399 nan 8.230 nan 0.000 0.431 41 I N 0.041 120.500 120.570 -0.184 0.000 2.248 41 I HA -0.345 3.825 4.170 0.000 0.000 0.248 41 I C 2.594 178.651 176.117 -0.101 0.000 1.107 41 I CA 1.910 63.117 61.300 -0.155 0.000 1.373 41 I CB -0.444 37.504 38.000 -0.087 0.000 1.055 41 I HN 0.524 nan 8.210 nan 0.000 0.418 42 E N 0.505 120.664 120.200 -0.069 0.000 2.047 42 E HA -0.250 4.101 4.350 0.000 0.000 0.191 42 E C 2.279 178.858 176.600 -0.035 0.000 0.987 42 E CA 1.611 57.991 56.400 -0.034 0.000 0.799 42 E CB -0.034 29.654 29.700 -0.021 0.000 0.752 42 E HN 0.329 nan 8.360 nan 0.000 0.449 43 S N -0.337 115.321 115.700 -0.070 0.000 2.353 43 S HA -0.152 4.318 4.470 0.000 0.000 0.222 43 S C 2.095 176.683 174.600 -0.021 0.000 1.035 43 S CA 1.494 59.661 58.200 -0.055 0.000 1.025 43 S CB -0.457 62.688 63.200 -0.091 0.000 0.902 43 S HN 0.265 nan 8.310 nan 0.000 0.440 44 V N 2.342 122.196 119.914 -0.100 0.000 2.282 44 V HA -0.215 3.905 4.120 0.000 0.000 0.249 44 V C 2.486 178.672 176.094 0.154 0.000 1.057 44 V CA 2.167 64.466 62.300 -0.002 0.000 1.032 44 V CB -0.795 30.788 31.823 -0.399 0.000 0.645 44 V HN 0.507 nan 8.190 nan 0.000 0.447 45 L N -0.527 120.747 121.223 0.085 0.000 2.043 45 L HA -0.254 4.086 4.340 0.000 0.000 0.212 45 L C 2.538 179.477 176.870 0.115 0.000 1.075 45 L CA 2.213 57.126 54.840 0.122 0.000 0.752 45 L CB -0.823 41.289 42.059 0.088 0.000 0.891 45 L HN 0.400 nan 8.230 nan 0.000 0.432 46 T N -2.291 112.312 114.554 0.081 0.000 2.809 46 T HA -0.127 4.223 4.350 0.000 0.000 0.260 46 T C 1.852 176.590 174.700 0.064 0.000 1.039 46 T CA 1.631 63.768 62.100 0.062 0.000 1.141 46 T CB -0.072 68.817 68.868 0.035 0.000 0.869 46 T HN 0.234 nan 8.240 nan 0.000 0.437 47 T N 0.424 115.030 114.554 0.086 0.000 2.995 47 T HA -0.025 4.325 4.350 0.000 0.000 0.269 47 T C 1.214 175.871 174.700 -0.072 0.000 1.091 47 T CA 0.996 63.115 62.100 0.033 0.000 1.128 47 T CB -0.112 68.795 68.868 0.064 0.000 0.891 47 T HN 0.472 nan 8.240 nan 0.000 0.492 48 H N 0.110 119.231 119.070 0.085 0.000 2.986 48 H HA 0.353 4.910 4.556 0.000 0.000 0.267 48 H C 0.400 175.734 175.328 0.010 0.000 1.072 48 H CA -0.283 55.819 56.048 0.090 0.000 1.202 48 H CB 0.355 30.282 29.762 0.276 0.000 1.535 48 H HN 0.131 nan 8.280 nan 0.000 0.522 49 Q N 1.045 120.920 119.800 0.125 0.000 2.431 49 Q HA -0.127 4.213 4.340 0.000 0.000 0.344 49 Q C -2.341 173.696 176.000 0.061 0.000 1.384 49 Q CA 0.011 55.861 55.803 0.079 0.000 0.984 49 Q CB -1.029 27.727 28.738 0.029 0.000 1.204 49 Q HN 0.434 nan 8.270 nan 0.000 0.392 50 P HA -0.077 nan 4.420 nan 0.000 0.265 50 P C 0.677 178.047 177.300 0.117 0.000 1.193 50 P CA 0.558 63.694 63.100 0.060 0.000 0.765 50 P CB 0.573 32.381 31.700 0.180 0.000 0.823 51 T N 0.044 114.661 114.554 0.104 0.000 2.625 51 T HA -0.094 4.257 4.350 0.000 0.000 0.357 51 T C 0.912 175.712 174.700 0.167 0.000 1.053 51 T CA -0.080 62.115 62.100 0.158 0.000 1.037 51 T CB -0.026 68.924 68.868 0.137 0.000 1.123 51 T HN 0.547 nan 8.240 nan 0.000 0.520 52 W N 0.320 121.568 121.300 -0.088 0.000 2.453 52 W HA 0.066 4.726 4.660 0.000 0.000 0.289 52 W C 1.888 178.311 176.519 -0.160 0.000 1.215 52 W CA 1.264 58.440 57.345 -0.282 0.000 1.297 52 W CB -0.220 28.848 29.460 -0.654 0.000 1.113 52 W HN 0.717 nan 8.180 nan 0.000 0.551 53 D N 0.601 121.044 120.400 0.072 0.000 2.078 53 D HA -0.226 4.414 4.640 0.000 0.000 0.193 53 D C 1.484 177.740 176.300 -0.073 0.000 0.990 53 D CA 1.919 55.886 54.000 -0.057 0.000 0.827 53 D CB -0.747 40.103 40.800 0.083 0.000 0.975 53 D HN 0.114 nan 8.370 nan 0.000 0.451 54 D N 0.608 121.032 120.400 0.041 0.000 2.191 54 D HA -0.176 4.464 4.640 0.000 0.000 0.190 54 D C 2.264 178.676 176.300 0.187 0.000 1.007 54 D CA 0.804 54.856 54.000 0.087 0.000 0.865 54 D CB -0.624 40.146 40.800 -0.051 0.000 0.929 54 D HN 0.242 nan 8.370 nan 0.000 0.447 55 C N 0.596 119.926 119.300 0.050 0.000 2.462 55 C HA -0.107 4.353 4.460 0.000 0.000 0.278 55 C C 2.657 177.598 174.990 -0.082 0.000 1.253 55 C CA 0.287 59.334 59.018 0.048 0.000 1.713 55 C CB -0.760 27.033 27.740 0.088 0.000 2.049 55 C HN 0.381 nan 8.230 nan 0.000 0.477 56 Q N 0.701 120.313 119.800 -0.313 0.000 2.118 56 Q HA -0.301 4.039 4.340 0.000 0.000 0.211 56 Q C 1.926 177.841 176.000 -0.142 0.000 0.998 56 Q CA 1.747 57.358 55.803 -0.320 0.000 0.872 56 Q CB -0.894 27.533 28.738 -0.519 0.000 0.925 56 Q HN 0.734 nan 8.270 nan 0.000 0.414 57 Q N -0.135 119.624 119.800 -0.068 0.000 2.124 57 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 57 Q C 2.283 178.259 176.000 -0.039 0.000 0.977 57 Q CA 0.746 56.546 55.803 -0.006 0.000 0.850 57 Q CB -0.053 28.750 28.738 0.109 0.000 0.901 57 Q HN 0.349 nan 8.270 nan 0.000 0.429 58 L N 0.080 121.302 121.223 -0.001 0.000 1.976 58 L HA -0.241 4.099 4.340 0.000 0.000 0.209 58 L C 2.287 179.105 176.870 -0.087 0.000 1.071 58 L CA 1.118 55.902 54.840 -0.094 0.000 0.746 58 L CB -0.347 41.699 42.059 -0.022 0.000 0.890 58 L HN 0.321 nan 8.230 nan 0.000 0.432 59 L N -0.877 120.302 121.223 -0.072 0.000 2.017 59 L HA -0.163 4.177 4.340 0.000 0.000 0.208 59 L C 2.551 179.372 176.870 -0.082 0.000 1.073 59 L CA 1.521 56.306 54.840 -0.091 0.000 0.745 59 L CB -1.277 40.727 42.059 -0.091 0.000 0.894 59 L HN 0.359 nan 8.230 nan 0.000 0.432 60 G N -0.952 107.804 108.800 -0.074 0.000 2.509 60 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 60 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 60 G C 1.479 176.355 174.900 -0.039 0.000 1.124 60 G CA 1.116 46.184 45.100 -0.052 0.000 0.776 60 G HN 0.369 nan 8.290 nan 0.000 0.547 61 T N 0.400 114.915 114.554 -0.065 0.000 3.044 61 T HA 0.205 4.555 4.350 0.000 0.000 0.255 61 T C 1.986 176.672 174.700 -0.023 0.000 1.073 61 T CA 0.132 62.195 62.100 -0.062 0.000 1.125 61 T CB 0.145 68.896 68.868 -0.196 0.000 0.908 61 T HN 0.160 nan 8.240 nan 0.000 0.480 62 L N 0.158 121.359 121.223 -0.036 0.000 2.693 62 L HA 0.447 4.787 4.340 0.000 0.000 0.235 62 L C -0.092 176.776 176.870 -0.004 0.000 1.127 62 L CA 0.247 55.082 54.840 -0.007 0.000 0.914 62 L CB 0.298 42.346 42.059 -0.018 0.000 1.193 62 L HN 0.149 nan 8.230 nan 0.000 0.502 63 L N -0.910 120.297 121.223 -0.025 0.000 2.376 63 L HA 0.412 4.752 4.340 0.000 0.000 0.258 63 L C 0.093 176.963 176.870 -0.000 0.000 1.013 63 L CA -0.673 54.151 54.840 -0.027 0.000 0.822 63 L CB 2.339 44.323 42.059 -0.125 0.000 1.388 63 L HN -0.043 nan 8.230 nan 0.000 0.413 64 T N -2.290 112.278 114.554 0.024 0.000 2.882 64 T HA 0.247 4.598 4.350 0.000 0.000 0.287 64 T C 1.350 176.060 174.700 0.017 0.000 1.014 64 T CA 0.022 62.139 62.100 0.028 0.000 1.049 64 T CB 1.587 70.481 68.868 0.045 0.000 1.001 64 T HN 0.752 nan 8.240 nan 0.000 0.525 65 G N 1.065 109.876 108.800 0.018 0.000 2.606 65 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 65 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 65 G C 1.259 176.173 174.900 0.023 0.000 1.152 65 G CA 1.300 46.410 45.100 0.018 0.000 0.765 65 G HN 0.795 nan 8.290 nan 0.000 0.595 66 E N 0.580 120.799 120.200 0.032 0.000 2.023 66 E HA -0.056 4.294 4.350 0.000 0.000 0.196 66 E C 2.534 179.162 176.600 0.047 0.000 1.003 66 E CA 1.453 57.878 56.400 0.042 0.000 0.809 66 E CB -0.366 29.364 29.700 0.050 0.000 0.755 66 E HN 0.666 nan 8.360 nan 0.000 0.449 67 E N 0.437 120.672 120.200 0.057 0.000 2.049 67 E HA -0.223 4.128 4.350 0.000 0.000 0.198 67 E C 2.076 178.650 176.600 -0.043 0.000 1.007 67 E CA 1.216 57.651 56.400 0.057 0.000 0.809 67 E CB -0.131 29.620 29.700 0.085 0.000 0.749 67 E HN 0.061 nan 8.360 nan 0.000 0.450 68 K N 0.618 120.985 120.400 -0.055 0.000 2.160 68 K HA -0.283 4.037 4.320 0.000 0.000 0.206 68 K C 2.268 178.863 176.600 -0.009 0.000 1.047 68 K CA 1.500 57.751 56.287 -0.060 0.000 0.930 68 K CB 0.002 32.479 32.500 -0.038 0.000 0.720 68 K HN -0.022 nan 8.250 nan 0.000 0.450 69 Q N 0.970 120.779 119.800 0.014 0.000 2.020 69 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 69 Q C 1.883 177.903 176.000 0.034 0.000 0.982 69 Q CA 1.797 57.621 55.803 0.035 0.000 0.838 69 Q CB -0.072 28.688 28.738 0.037 0.000 0.899 69 Q HN 0.096 nan 8.270 nan 0.000 0.423 70 R N -0.783 119.736 120.500 0.032 0.000 2.075 70 R HA -0.003 4.337 4.340 0.000 0.000 0.232 70 R C 2.297 178.603 176.300 0.010 0.000 1.126 70 R CA 1.187 57.309 56.100 0.036 0.000 0.963 70 R CB -0.939 29.406 30.300 0.075 0.000 0.858 70 R HN 0.184 nan 8.270 nan 0.000 0.435 71 V N 0.746 120.644 119.914 -0.026 0.000 2.343 71 V HA -0.218 3.902 4.120 0.000 0.000 0.247 71 V C 2.130 178.194 176.094 -0.050 0.000 1.051 71 V CA 1.703 63.958 62.300 -0.076 0.000 1.036 71 V CB -0.405 31.299 31.823 -0.199 0.000 0.654 71 V HN 0.234 nan 8.190 nan 0.000 0.451 72 L N -1.138 120.106 121.223 0.035 0.000 2.095 72 L HA -0.083 4.257 4.340 0.000 0.000 0.204 72 L C 2.391 179.280 176.870 0.032 0.000 1.080 72 L CA 1.062 55.993 54.840 0.151 0.000 0.759 72 L CB -0.470 41.763 42.059 0.290 0.000 0.914 72 L HN 0.274 nan 8.230 nan 0.000 0.439 73 L N -0.330 120.909 121.223 0.026 0.000 2.043 73 L HA -0.230 4.110 4.340 0.000 0.000 0.212 73 L C 2.761 179.592 176.870 -0.065 0.000 1.075 73 L CA 1.407 56.250 54.840 0.004 0.000 0.752 73 L CB -0.550 41.519 42.059 0.018 0.000 0.891 73 L HN 0.378 nan 8.230 nan 0.000 0.432 74 E N -0.019 120.124 120.200 -0.094 0.000 2.028 74 E HA -0.148 4.202 4.350 0.000 0.000 0.190 74 E C 2.291 178.748 176.600 -0.239 0.000 0.984 74 E CA 1.172 57.500 56.400 -0.120 0.000 0.800 74 E CB -0.194 29.460 29.700 -0.076 0.000 0.758 74 E HN 0.421 nan 8.360 nan 0.000 0.448 75 A N 2.064 124.633 122.820 -0.417 0.000 1.915 75 A HA -0.300 4.020 4.320 0.000 0.000 0.220 75 A C 2.208 179.357 177.584 -0.724 0.000 1.198 75 A CA 2.167 53.722 52.037 -0.803 0.000 0.647 75 A CB -0.680 17.274 19.000 -1.743 0.000 0.825 75 A HN 0.152 nan 8.150 nan 0.000 0.456 76 R N -0.452 119.722 120.500 -0.543 0.000 2.083 76 R HA -0.131 4.209 4.340 0.000 0.000 0.237 76 R C 2.302 178.542 176.300 -0.100 0.000 1.137 76 R CA 1.650 57.642 56.100 -0.180 0.000 0.951 76 R CB -0.332 29.970 30.300 0.003 0.000 0.851 76 R HN 0.541 nan 8.270 nan 0.000 0.434 77 K N 0.515 120.854 120.400 -0.102 0.000 2.059 77 K HA -0.138 4.182 4.320 0.000 0.000 0.212 77 K C 0.850 177.416 176.600 -0.057 0.000 1.050 77 K CA 1.419 57.670 56.287 -0.060 0.000 0.927 77 K CB -0.235 32.232 32.500 -0.055 0.000 0.714 77 K HN 0.135 nan 8.250 nan 0.000 0.447 78 A N 2.193 124.960 122.820 -0.088 0.000 2.666 78 A HA 0.392 4.712 4.320 0.000 0.000 0.312 78 A C -0.311 177.243 177.584 -0.050 0.000 1.471 78 A CA -0.297 51.700 52.037 -0.066 0.000 1.134 78 A CB -0.054 18.900 19.000 -0.076 0.000 1.129 78 A HN 0.011 nan 8.150 nan 0.000 0.539 89 L N 3.007 124.250 121.223 0.033 0.000 2.380 89 L HA 0.299 4.639 4.340 0.000 0.000 0.273 89 L C -1.358 175.540 176.870 0.046 0.000 1.138 89 L CA -1.290 53.571 54.840 0.035 0.000 0.832 89 L CB 0.406 42.484 42.059 0.032 0.000 1.124 89 L HN 0.378 nan 8.230 nan 0.000 0.454 90 P HA -0.207 nan 4.420 nan 0.000 0.212 90 P C 0.227 177.564 177.300 0.061 0.000 1.174 90 P CA 1.440 64.570 63.100 0.051 0.000 0.934 90 P CB -0.093 31.631 31.700 0.041 0.000 0.791 91 N N -0.955 117.776 118.700 0.052 0.000 2.652 91 N HA -0.029 4.711 4.740 0.000 0.000 0.259 91 N C 0.639 176.190 175.510 0.068 0.000 1.240 91 N CA 0.391 53.475 53.050 0.058 0.000 0.951 91 N CB -0.582 37.931 38.487 0.043 0.000 1.281 91 N HN 0.287 nan 8.380 nan 0.000 0.507 92 E N -1.440 118.807 120.200 0.078 0.000 2.646 92 E HA 0.125 4.475 4.350 0.000 0.000 0.207 92 E C 0.775 177.442 176.600 0.111 0.000 0.922 92 E CA -0.013 56.441 56.400 0.090 0.000 1.482 92 E CB 0.317 30.056 29.700 0.065 0.000 1.509 92 E HN 0.109 nan 8.360 nan 0.000 0.831 93 V N 1.843 121.822 119.914 0.109 0.000 2.295 93 V HA -0.246 3.874 4.120 0.000 0.000 0.246 93 V C 1.423 177.638 176.094 0.202 0.000 1.049 93 V CA 2.389 64.774 62.300 0.143 0.000 1.024 93 V CB -0.190 31.703 31.823 0.117 0.000 0.648 93 V HN 0.266 nan 8.190 nan 0.000 0.447 94 D N -0.058 120.442 120.400 0.166 0.000 2.224 94 D HA -0.047 4.593 4.640 0.000 0.000 0.205 94 D C 2.145 178.563 176.300 0.197 0.000 0.965 94 D CA 1.303 55.406 54.000 0.172 0.000 0.852 94 D CB -0.274 40.592 40.800 0.110 0.000 0.947 94 D HN 0.447 nan 8.370 nan 0.000 0.494 95 A N 0.713 123.647 122.820 0.191 0.000 1.933 95 A HA -0.017 4.303 4.320 0.000 0.000 0.218 95 A C 2.208 180.003 177.584 0.353 0.000 1.175 95 A CA 2.119 54.299 52.037 0.239 0.000 0.628 95 A CB -0.366 18.748 19.000 0.190 0.000 0.814 95 A HN 0.254 nan 8.150 nan 0.000 0.444 96 A N -2.748 120.260 122.820 0.312 0.000 1.924 96 A HA 0.476 4.797 4.320 0.000 0.000 0.211 96 A C 0.612 178.522 177.584 0.544 0.000 1.198 96 A CA 0.680 52.908 52.037 0.318 0.000 0.657 96 A CB 0.058 19.179 19.000 0.202 0.000 0.852 96 A HN 0.646 nan 8.150 nan 0.000 0.454 97 F N 1.293 121.478 119.950 0.392 0.000 2.809 97 F HA 0.458 4.986 4.527 0.000 0.000 0.369 97 F C -3.005 173.065 175.800 0.452 0.000 1.225 97 F CA -2.583 55.734 58.000 0.528 0.000 1.201 97 F CB 1.747 40.916 39.000 0.282 0.000 1.527 97 F HN -0.045 nan 8.300 nan 0.000 0.565 98 P HA 0.294 nan 4.420 nan 0.000 0.286 98 P C 0.555 177.974 177.300 0.198 0.000 1.261 98 P CA -0.323 62.870 63.100 0.155 0.000 0.821 98 P CB 2.047 33.692 31.700 -0.091 0.000 1.013 99 L N 0.170 121.513 121.223 0.201 0.000 2.095 99 L HA 0.026 4.366 4.340 0.000 0.000 0.204 99 L C 1.658 178.687 176.870 0.266 0.000 1.080 99 L CA 1.345 56.337 54.840 0.253 0.000 0.759 99 L CB -0.568 41.605 42.059 0.191 0.000 0.914 99 L HN 0.475 nan 8.230 nan 0.000 0.439 100 E N 0.441 120.675 120.200 0.057 0.000 2.312 100 E HA 0.575 4.926 4.350 0.000 0.000 0.259 100 E C 0.206 176.488 176.600 -0.530 0.000 1.122 100 E CA -0.185 56.178 56.400 -0.061 0.000 0.922 100 E CB 0.049 29.700 29.700 -0.083 0.000 1.109 100 E HN 0.298 nan 8.360 nan 0.000 0.442 101 R N 2.223 122.312 120.500 -0.684 0.000 2.449 101 R HA 0.409 4.750 4.340 0.000 0.000 0.296 101 R C -1.577 174.075 176.300 -1.079 0.000 1.047 101 R CA -0.330 54.968 56.100 -1.337 0.000 1.018 101 R CB -0.931 29.014 30.300 -0.592 0.000 0.962 101 R HN 0.713 nan 8.270 nan 0.000 0.428 102 P HA 0.327 nan 4.420 nan 0.000 0.329 102 P C -0.974 175.811 177.300 -0.858 0.000 1.319 102 P CA 0.179 62.578 63.100 -1.168 0.000 0.742 102 P CB 0.543 31.016 31.700 -2.045 0.000 1.564 103 D N -3.713 116.260 120.400 -0.711 0.000 3.453 103 D HA 0.162 4.802 4.640 0.000 0.000 0.312 103 D C -0.952 175.286 176.300 -0.103 0.000 1.349 103 D CA -0.434 53.365 54.000 -0.335 0.000 0.739 103 D CB -0.934 39.735 40.800 -0.218 0.000 1.312 103 D HN 0.128 nan 8.370 nan 0.000 0.628 104 W N 1.302 122.506 121.300 -0.159 0.000 2.287 104 W HA 0.333 4.993 4.660 0.000 0.000 0.313 104 W C 0.385 176.862 176.519 -0.070 0.000 1.267 104 W CA -1.134 56.141 57.345 -0.116 0.000 1.201 104 W CB 0.369 29.790 29.460 -0.065 0.000 1.196 104 W HN 0.168 nan 8.180 nan 0.000 0.536 105 D N 2.939 123.418 120.400 0.131 0.000 2.435 105 D HA -0.032 4.609 4.640 0.000 0.000 0.230 105 D C 1.074 177.405 176.300 0.051 0.000 1.215 105 D CA -0.215 53.786 54.000 0.001 0.000 0.947 105 D CB 0.038 40.821 40.800 -0.028 0.000 1.048 105 D HN 0.305 nan 8.370 nan 0.000 0.512 106 Y N 1.614 121.964 120.300 0.083 0.000 2.632 106 Y HA 0.019 4.569 4.550 0.000 0.000 0.301 106 Y C 1.860 177.795 175.900 0.059 0.000 1.172 106 Y CA 0.792 58.944 58.100 0.087 0.000 1.328 106 Y CB -1.018 37.505 38.460 0.105 0.000 1.016 106 Y HN 0.287 nan 8.280 nan 0.000 0.529 107 T N -2.060 112.445 114.554 -0.082 0.000 3.054 107 T HA 0.089 4.439 4.350 0.000 0.000 0.259 107 T C 0.782 175.494 174.700 0.019 0.000 1.092 107 T CA 0.528 62.612 62.100 -0.026 0.000 1.121 107 T CB -0.851 67.938 68.868 -0.131 0.000 0.912 107 T HN 0.431 nan 8.240 nan 0.000 0.489 108 T N -1.053 113.511 114.554 0.018 0.000 2.925 108 T HA 0.429 4.779 4.350 0.000 0.000 0.285 108 T C 0.945 175.670 174.700 0.041 0.000 1.021 108 T CA -0.539 61.575 62.100 0.022 0.000 1.042 108 T CB 1.428 70.300 68.868 0.006 0.000 1.037 108 T HN -0.045 nan 8.240 nan 0.000 0.481 109 T N 0.815 115.388 114.554 0.031 0.000 3.077 109 T HA -0.063 4.287 4.350 0.000 0.000 0.269 109 T C 1.648 176.363 174.700 0.026 0.000 1.146 109 T CA 0.712 62.829 62.100 0.028 0.000 1.091 109 T CB -0.221 68.657 68.868 0.018 0.000 0.892 109 T HN 0.650 nan 8.240 nan 0.000 0.533 110 E N 1.046 121.262 120.200 0.028 0.000 2.047 110 E HA -0.066 4.284 4.350 0.000 0.000 0.191 110 E C 2.450 179.079 176.600 0.049 0.000 0.987 110 E CA 1.216 57.639 56.400 0.038 0.000 0.799 110 E CB -0.387 29.320 29.700 0.012 0.000 0.752 110 E HN 0.533 nan 8.360 nan 0.000 0.449 111 G N 0.750 109.569 108.800 0.030 0.000 2.424 111 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 111 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 111 G C 1.778 176.698 174.900 0.033 0.000 1.202 111 G CA 0.693 45.815 45.100 0.038 0.000 0.793 111 G HN 0.209 nan 8.290 nan 0.000 0.534 112 R N 0.217 120.762 120.500 0.075 0.000 2.133 112 R HA -0.156 4.185 4.340 0.000 0.000 0.247 112 R C 2.443 178.744 176.300 0.003 0.000 1.151 112 R CA 1.779 57.920 56.100 0.068 0.000 0.971 112 R CB -0.277 30.066 30.300 0.072 0.000 0.866 112 R HN 0.328 nan 8.270 nan 0.000 0.447 113 N N -0.733 117.948 118.700 -0.031 0.000 2.069 113 N HA -0.156 4.585 4.740 0.000 0.000 0.191 113 N C 1.439 176.808 175.510 -0.235 0.000 1.031 113 N CA 1.675 54.661 53.050 -0.106 0.000 0.852 113 N CB -0.236 38.184 38.487 -0.112 0.000 1.018 113 N HN 0.345 nan 8.380 nan 0.000 0.423 114 H N -0.218 118.616 119.070 -0.392 0.000 2.387 114 H HA 0.055 4.611 4.556 0.000 0.000 0.299 114 H C 1.932 176.853 175.328 -0.678 0.000 1.090 114 H CA 0.884 56.471 56.048 -0.769 0.000 1.332 114 H CB -0.123 28.717 29.762 -1.536 0.000 1.386 114 H HN 0.127 nan 8.280 nan 0.000 0.516 115 L N -0.602 120.481 121.223 -0.233 0.000 1.961 115 L HA -0.223 4.117 4.340 0.000 0.000 0.210 115 L C 2.267 179.218 176.870 0.135 0.000 1.072 115 L CA 1.150 56.054 54.840 0.107 0.000 0.749 115 L CB -0.533 41.648 42.059 0.204 0.000 0.889 115 L HN 0.166 nan 8.230 nan 0.000 0.432 116 V N 0.177 120.127 119.914 0.061 0.000 2.242 116 V HA -0.409 3.711 4.120 0.000 0.000 0.257 116 V C 2.454 178.579 176.094 0.053 0.000 1.073 116 V CA 2.423 64.753 62.300 0.050 0.000 1.058 116 V CB -0.507 31.320 31.823 0.006 0.000 0.664 116 V HN 0.358 nan 8.190 nan 0.000 0.451 117 L N -1.541 119.677 121.223 -0.008 0.000 2.012 117 L HA -0.223 4.117 4.340 0.000 0.000 0.210 117 L C 2.244 179.207 176.870 0.156 0.000 1.073 117 L CA 2.331 57.181 54.840 0.017 0.000 0.748 117 L CB -0.680 41.333 42.059 -0.076 0.000 0.891 117 L HN 0.478 nan 8.230 nan 0.000 0.431 118 Y N 0.350 120.721 120.300 0.118 0.000 2.070 118 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 118 Y C 2.701 178.791 175.900 0.316 0.000 1.148 118 Y CA 1.977 60.270 58.100 0.322 0.000 1.125 118 Y CB -0.204 38.510 38.460 0.424 0.000 0.975 118 Y HN 0.102 nan 8.280 nan 0.000 0.492 119 R N -0.436 120.269 120.500 0.341 0.000 2.096 119 R HA -0.269 4.071 4.340 0.000 0.000 0.240 119 R C 2.207 178.562 176.300 0.092 0.000 1.139 119 R CA 1.779 58.000 56.100 0.202 0.000 0.952 119 R CB -0.712 29.706 30.300 0.198 0.000 0.854 119 R HN 0.360 nan 8.270 nan 0.000 0.436 120 Q N 1.305 121.155 119.800 0.082 0.000 2.096 120 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 120 Q C 2.061 178.063 176.000 0.004 0.000 0.982 120 Q CA 1.606 57.431 55.803 0.036 0.000 0.850 120 Q CB -0.317 28.438 28.738 0.028 0.000 0.901 120 Q HN 0.381 nan 8.270 nan 0.000 0.422 121 L N -0.347 120.884 121.223 0.014 0.000 2.141 121 L HA -0.093 4.247 4.340 0.000 0.000 0.209 121 L C 2.369 179.134 176.870 -0.174 0.000 1.094 121 L CA 0.777 55.573 54.840 -0.074 0.000 0.763 121 L CB -0.392 41.674 42.059 0.011 0.000 0.908 121 L HN 0.289 nan 8.230 nan 0.000 0.437 122 L N -0.679 120.510 121.223 -0.057 0.000 2.217 122 L HA -0.167 4.173 4.340 0.000 0.000 0.211 122 L C 2.306 179.139 176.870 -0.061 0.000 1.107 122 L CA 0.815 55.633 54.840 -0.037 0.000 0.783 122 L CB 0.007 42.072 42.059 0.010 0.000 0.919 122 L HN 0.184 nan 8.230 nan 0.000 0.442 123 L N 0.103 121.303 121.223 -0.038 0.000 2.109 123 L HA -0.000 4.340 4.340 0.000 0.000 0.207 123 L C 2.572 179.422 176.870 -0.034 0.000 1.086 123 L CA 1.904 56.730 54.840 -0.023 0.000 0.760 123 L CB -1.093 40.964 42.059 -0.005 0.000 0.910 123 L HN 0.271 nan 8.230 nan 0.000 0.437 124 A N -0.341 122.442 122.820 -0.062 0.000 1.865 124 A HA -0.115 4.205 4.320 0.000 0.000 0.217 124 A C 2.373 179.910 177.584 -0.078 0.000 1.191 124 A CA 1.776 53.771 52.037 -0.070 0.000 0.623 124 A CB -1.609 17.332 19.000 -0.098 0.000 0.826 124 A HN 0.496 nan 8.150 nan 0.000 0.444 125 G N -0.202 108.514 108.800 -0.140 0.000 2.491 125 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 125 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 125 G C 1.596 176.472 174.900 -0.040 0.000 1.180 125 G CA 1.177 46.194 45.100 -0.139 0.000 0.774 125 G HN 0.428 nan 8.290 nan 0.000 0.562 126 L N -0.182 121.022 121.223 -0.030 0.000 1.990 126 L HA -0.216 4.124 4.340 0.000 0.000 0.213 126 L C 3.219 180.211 176.870 0.203 0.000 1.072 126 L CA 1.848 56.726 54.840 0.063 0.000 0.755 126 L CB -0.567 41.509 42.059 0.028 0.000 0.889 126 L HN 0.311 nan 8.230 nan 0.000 0.432 127 Q N -0.203 119.654 119.800 0.094 0.000 1.975 127 Q HA -0.251 4.089 4.340 0.000 0.000 0.205 127 Q C 1.925 177.959 176.000 0.057 0.000 0.990 127 Q CA 2.289 58.132 55.803 0.066 0.000 0.845 127 Q CB -0.224 28.527 28.738 0.021 0.000 0.913 127 Q HN 0.445 nan 8.270 nan 0.000 0.420 128 N N -0.340 118.376 118.700 0.028 0.000 2.519 128 N HA -0.103 4.637 4.740 0.000 0.000 0.186 128 N C 1.038 176.570 175.510 0.036 0.000 1.062 128 N CA 0.891 53.949 53.050 0.014 0.000 0.910 128 N CB 0.045 38.522 38.487 -0.016 0.000 0.958 128 N HN 0.272 nan 8.380 nan 0.000 0.445 129 A N -0.359 122.518 122.820 0.094 0.000 2.081 129 A HA 0.238 4.558 4.320 0.000 0.000 0.214 129 A C 2.251 179.902 177.584 0.110 0.000 1.158 129 A CA 0.932 53.054 52.037 0.141 0.000 0.724 129 A CB -0.613 18.535 19.000 0.247 0.000 0.826 129 A HN 0.320 nan 8.150 nan 0.000 0.463 130 G N 0.154 108.989 108.800 0.059 0.000 2.433 130 G HA2 0.097 4.057 3.960 0.000 0.000 0.216 130 G HA3 0.097 4.057 3.960 0.000 0.000 0.216 130 G C 1.320 176.185 174.900 -0.058 0.000 1.186 130 G CA 1.335 46.382 45.100 -0.089 0.000 0.779 130 G HN 0.869 nan 8.290 nan 0.000 0.543 131 R N 0.000 120.485 120.500 -0.025 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 131 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535