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_N DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR XXXXRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS 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 0.000 176.783 177.300 -0.861 0.000 1.155 1 P CA 0.000 62.344 63.100 -1.260 0.000 0.800 1 P CB 0.000 30.474 31.700 -2.043 0.000 0.726 2 L N 1.114 122.105 121.223 -0.388 0.000 2.365 2 L HA 0.851 5.191 4.340 -0.000 0.000 0.273 2 L C 0.298 177.243 176.870 0.125 0.000 1.000 2 L CA -0.677 54.111 54.840 -0.088 0.000 0.819 2 L CB 2.140 44.147 42.059 -0.085 0.000 1.284 2 L HN 0.492 nan 8.230 nan 0.000 0.418 3 R N 1.683 122.315 120.500 0.221 0.000 2.766 3 R HA 0.675 5.015 4.340 -0.000 0.000 0.270 3 R C -1.859 174.503 176.300 0.102 0.000 1.035 3 R CA -1.067 55.133 56.100 0.166 0.000 0.911 3 R CB 1.136 31.552 30.300 0.193 0.000 1.243 3 R HN 0.173 nan 8.270 nan 0.000 0.460 4 L N 1.392 122.653 121.223 0.063 0.000 2.305 4 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 4 L C 0.997 177.875 176.870 0.014 0.000 1.085 4 L CA 0.127 54.993 54.840 0.043 0.000 0.813 4 L CB 0.921 43.000 42.059 0.033 0.000 1.157 4 L HN 0.913 nan 8.230 nan 0.000 0.436 5 G N 1.330 110.136 108.800 0.010 0.000 2.580 5 G HA2 0.395 4.355 3.960 -0.000 0.000 0.278 5 G HA3 0.395 4.355 3.960 -0.000 0.000 0.278 5 G C 0.952 175.844 174.900 -0.013 0.000 1.212 5 G CA -0.085 45.004 45.100 -0.018 0.000 0.939 5 G HN 0.825 nan 8.290 nan 0.000 0.513 6 G N -0.114 108.672 108.800 -0.024 0.000 2.535 6 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 6 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 6 G C 1.261 176.157 174.900 -0.008 0.000 1.122 6 G CA 1.122 46.211 45.100 -0.018 0.000 0.769 6 G HN 0.670 nan 8.290 nan 0.000 0.549 7 N N -0.466 118.233 118.700 -0.003 0.000 2.336 7 N HA 0.216 4.956 4.740 -0.000 0.000 0.189 7 N C 1.493 177.009 175.510 0.010 0.000 1.113 7 N CA 0.563 53.615 53.050 0.004 0.000 0.858 7 N CB -0.089 38.402 38.487 0.006 0.000 0.970 7 N HN 0.380 nan 8.380 nan 0.000 0.471 8 G N -0.712 108.095 108.800 0.012 0.000 2.179 8 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 8 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 8 G C -0.318 174.600 174.900 0.030 0.000 0.977 8 G CA 0.147 45.258 45.100 0.019 0.000 0.641 8 G HN 0.456 nan 8.290 nan 0.000 0.533 9 Q N -0.492 119.328 119.800 0.034 0.000 2.259 9 Q HA 0.716 5.056 4.340 -0.000 0.000 0.249 9 Q C 0.357 176.400 176.000 0.071 0.000 0.914 9 Q CA -0.773 55.061 55.803 0.051 0.000 0.904 9 Q CB 1.393 30.161 28.738 0.049 0.000 1.213 9 Q HN 0.362 nan 8.270 nan 0.000 0.428 10 L N 2.460 123.742 121.223 0.098 0.000 2.410 10 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 10 L C -0.622 176.341 176.870 0.155 0.000 1.152 10 L CA 0.883 55.801 54.840 0.130 0.000 0.855 10 L CB 0.312 42.477 42.059 0.177 0.000 1.129 10 L HN 0.558 nan 8.230 nan 0.000 0.463 11 Q N 3.803 123.689 119.800 0.143 0.000 2.337 11 Q HA 0.287 4.627 4.340 -0.000 0.000 0.270 11 Q C -1.745 174.352 176.000 0.160 0.000 1.043 11 Q CA -0.679 55.224 55.803 0.168 0.000 0.794 11 Q CB 2.530 31.354 28.738 0.143 0.000 1.281 11 Q HN 0.576 nan 8.270 nan 0.000 0.446 12 Y N 2.605 122.906 120.300 0.003 0.000 2.328 12 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 12 Y C -1.527 174.421 175.900 0.080 0.000 1.008 12 Y CA -0.891 57.127 58.100 -0.137 0.000 1.129 12 Y CB 0.787 39.037 38.460 -0.350 0.000 1.185 12 Y HN 0.732 nan 8.280 nan 0.000 0.476 13 W N 8.411 129.181 121.300 -0.883 0.000 2.957 13 W HA 0.757 5.417 4.660 -0.000 0.000 0.336 13 W C -3.351 172.629 176.519 -0.898 0.000 1.087 13 W CA -2.926 54.028 57.345 -0.652 0.000 1.235 13 W CB 0.917 30.199 29.460 -0.297 0.000 1.399 13 W HN 0.399 nan 8.180 nan 0.000 0.480 14 P HA 0.118 nan 4.420 nan 0.000 0.269 14 P C -0.373 176.664 177.300 -0.439 0.000 1.215 14 P CA 0.140 62.927 63.100 -0.522 0.000 0.780 14 P CB 0.501 32.156 31.700 -0.074 0.000 0.898 15 F N -0.032 119.740 119.950 -0.296 0.000 2.628 15 F HA -0.046 4.481 4.527 -0.000 0.000 0.362 15 F C 1.703 177.462 175.800 -0.068 0.000 1.148 15 F CA 0.418 58.322 58.000 -0.160 0.000 1.352 15 F CB 0.187 39.113 39.000 -0.124 0.000 1.081 15 F HN 0.195 nan 8.300 nan 0.000 0.605 16 S N 1.769 117.601 115.700 0.221 0.000 2.528 16 S HA 0.059 4.529 4.470 -0.000 0.000 0.277 16 S C 1.224 175.779 174.600 -0.074 0.000 1.297 16 S CA -0.286 57.961 58.200 0.079 0.000 1.052 16 S CB 0.800 64.044 63.200 0.073 0.000 0.917 16 S HN 0.776 nan 8.310 nan 0.000 0.492 17 S N 4.822 120.466 115.700 -0.094 0.000 2.372 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 17 S C 2.020 176.457 174.600 -0.272 0.000 1.044 17 S CA 1.882 59.935 58.200 -0.244 0.000 1.050 17 S CB -1.195 61.975 63.200 -0.051 0.000 0.901 17 S HN 0.710 nan 8.310 nan 0.000 0.447 18 S N 2.374 118.001 115.700 -0.122 0.000 2.390 18 S HA -0.226 4.243 4.470 -0.000 0.000 0.234 18 S C 1.658 176.057 174.600 -0.335 0.000 1.063 18 S CA 1.878 59.998 58.200 -0.134 0.000 1.108 18 S CB -0.956 62.184 63.200 -0.101 0.000 0.975 18 S HN 0.634 nan 8.310 nan 0.000 0.442 19 D N 0.858 120.951 120.400 -0.511 0.000 2.144 19 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 19 D C 1.970 177.332 176.300 -1.564 0.000 0.978 19 D CA 0.733 54.067 54.000 -1.109 0.000 0.833 19 D CB -0.304 39.892 40.800 -1.008 0.000 0.961 19 D HN 0.339 nan 8.370 nan 0.000 0.470 20 L N -0.452 120.212 121.223 -0.931 0.000 2.023 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 20 L C 2.519 179.191 176.870 -0.330 0.000 1.073 20 L CA 1.013 55.497 54.840 -0.593 0.000 0.745 20 L CB -0.645 41.035 42.059 -0.631 0.000 0.900 20 L HN 0.076 nan 8.230 nan 0.000 0.435 21 Y N -0.119 120.052 120.300 -0.215 0.000 2.293 21 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 21 Y C 2.509 178.331 175.900 -0.131 0.000 1.137 21 Y CA 0.552 58.575 58.100 -0.128 0.000 1.202 21 Y CB -0.250 38.149 38.460 -0.101 0.000 0.990 21 Y HN 0.270 nan 8.280 nan 0.000 0.537 22 N N -0.637 117.992 118.700 -0.118 0.000 2.106 22 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 22 N C 1.433 176.928 175.510 -0.024 0.000 1.029 22 N CA 1.275 54.251 53.050 -0.124 0.000 0.848 22 N CB -0.541 37.798 38.487 -0.245 0.000 1.007 22 N HN 0.346 nan 8.380 nan 0.000 0.423 23 W N 1.794 123.077 121.300 -0.027 0.000 2.363 23 W HA -0.045 4.614 4.660 -0.000 0.000 0.296 23 W C 2.217 178.724 176.519 -0.020 0.000 1.212 23 W CA 0.612 57.930 57.345 -0.045 0.000 1.260 23 W CB -0.980 28.415 29.460 -0.108 0.000 1.131 23 W HN 0.220 nan 8.180 nan 0.000 0.530 24 K N 0.620 121.139 120.400 0.199 0.000 2.002 24 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 24 K C 1.672 178.338 176.600 0.109 0.000 1.048 24 K CA 1.833 58.207 56.287 0.145 0.000 0.930 24 K CB -0.315 32.281 32.500 0.159 0.000 0.714 24 K HN -0.114 nan 8.250 nan 0.000 0.438 25 N N 0.994 119.750 118.700 0.093 0.000 2.309 25 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 25 N C 0.478 176.023 175.510 0.059 0.000 1.018 25 N CA 0.844 53.929 53.050 0.059 0.000 0.876 25 N CB -0.130 38.379 38.487 0.037 0.000 0.972 25 N HN 0.312 nan 8.380 nan 0.000 0.434 26 N N 0.883 119.630 118.700 0.078 0.000 2.295 26 N HA 0.090 4.830 4.740 -0.000 0.000 0.221 26 N C -0.740 174.816 175.510 0.076 0.000 1.129 26 N CA 0.109 53.203 53.050 0.073 0.000 0.836 26 N CB 0.360 38.896 38.487 0.082 0.000 1.040 26 N HN 0.178 nan 8.380 nan 0.000 0.494 27 N N 0.927 119.672 118.700 0.076 0.000 2.367 27 N HA 0.333 5.073 4.740 -0.000 0.000 0.278 27 N C -2.821 172.726 175.510 0.062 0.000 1.117 27 N CA -0.756 52.335 53.050 0.069 0.000 0.867 27 N CB 2.774 41.309 38.487 0.080 0.000 1.649 27 N HN -0.065 nan 8.380 nan 0.000 0.479 28 P HA 0.138 nan 4.420 nan 0.000 0.276 28 P C 0.084 177.423 177.300 0.065 0.000 1.261 28 P CA -0.273 62.855 63.100 0.047 0.000 0.800 28 P CB 0.395 32.113 31.700 0.029 0.000 1.066 29 S N 0.400 116.137 115.700 0.063 0.000 2.560 29 S HA -0.083 4.387 4.470 -0.000 0.000 0.276 29 S C 1.076 175.753 174.600 0.128 0.000 1.350 29 S CA -0.310 57.945 58.200 0.093 0.000 1.024 29 S CB -0.372 62.869 63.200 0.070 0.000 0.864 29 S HN 0.391 nan 8.310 nan 0.000 0.536 30 F N 2.748 122.697 119.950 -0.002 0.000 2.126 30 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 30 F C 2.449 178.245 175.800 -0.008 0.000 1.096 30 F CA 2.137 60.132 58.000 -0.008 0.000 1.255 30 F CB -1.121 37.873 39.000 -0.011 0.000 0.997 30 F HN 0.681 nan 8.300 nan 0.000 0.479 31 S N 0.007 115.677 115.700 -0.050 0.000 2.368 31 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 31 S C 1.899 176.432 174.600 -0.111 0.000 1.030 31 S CA 1.192 59.311 58.200 -0.135 0.000 0.999 31 S CB -0.454 62.725 63.200 -0.035 0.000 0.844 31 S HN 0.465 nan 8.310 nan 0.000 0.459 32 E N 0.710 120.882 120.200 -0.046 0.000 2.013 32 E HA -0.146 4.204 4.350 -0.000 0.000 0.202 32 E C 0.127 176.693 176.600 -0.057 0.000 1.018 32 E CA 1.128 57.506 56.400 -0.036 0.000 0.834 32 E CB -0.012 29.686 29.700 -0.004 0.000 0.770 32 E HN 0.233 nan 8.360 nan 0.000 0.459 33 D N -1.509 118.862 120.400 -0.048 0.000 2.542 33 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 33 D C -2.008 174.251 176.300 -0.069 0.000 1.222 33 D CA -1.955 52.012 54.000 -0.055 0.000 0.895 33 D CB 1.818 42.608 40.800 -0.016 0.000 1.207 33 D HN -0.140 nan 8.370 nan 0.000 0.558 34 P HA 0.107 nan 4.420 nan 0.000 0.217 34 P C 1.101 178.418 177.300 0.028 0.000 1.153 34 P CA 0.333 63.264 63.100 -0.282 0.000 0.843 34 P CB 0.364 31.739 31.700 -0.541 0.000 0.794 35 G N 0.115 108.915 108.800 -0.000 0.000 3.295 35 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.231 35 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.231 35 G C 1.310 176.233 174.900 0.038 0.000 1.277 35 G CA 0.001 45.124 45.100 0.039 0.000 1.013 35 G HN 0.241 nan 8.290 nan 0.000 0.509 36 K N -0.674 119.759 120.400 0.054 0.000 2.286 36 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 36 K C 2.122 178.745 176.600 0.039 0.000 1.078 36 K CA -0.271 56.039 56.287 0.039 0.000 0.957 36 K CB 0.015 32.535 32.500 0.034 0.000 1.018 36 K HN 0.223 nan 8.250 nan 0.000 0.484 37 L N 1.244 122.519 121.223 0.087 0.000 2.275 37 L HA -0.124 4.215 4.340 -0.000 0.000 0.215 37 L C 2.084 178.960 176.870 0.009 0.000 1.119 37 L CA 1.084 55.952 54.840 0.048 0.000 0.790 37 L CB -0.417 41.705 42.059 0.105 0.000 0.919 37 L HN 0.238 nan 8.230 nan 0.000 0.443 38 T N -0.251 114.357 114.554 0.090 0.000 2.770 38 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 38 T C 2.009 176.707 174.700 -0.004 0.000 1.039 38 T CA 1.228 63.365 62.100 0.062 0.000 1.142 38 T CB -0.052 68.912 68.868 0.160 0.000 0.868 38 T HN 0.428 nan 8.240 nan 0.000 0.435 39 A N 1.016 123.835 122.820 -0.003 0.000 1.930 39 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 39 A C 2.259 179.799 177.584 -0.074 0.000 1.175 39 A CA 1.135 53.156 52.037 -0.027 0.000 0.627 39 A CB -0.819 18.173 19.000 -0.013 0.000 0.815 39 A HN 0.465 nan 8.150 nan 0.000 0.443 40 L N -0.322 120.839 121.223 -0.104 0.000 1.994 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 40 L C 2.407 179.096 176.870 -0.303 0.000 1.071 40 L CA 1.732 56.442 54.840 -0.215 0.000 0.745 40 L CB -0.235 41.681 42.059 -0.238 0.000 0.892 40 L HN 0.433 nan 8.230 nan 0.000 0.431 41 I N -0.519 119.900 120.570 -0.251 0.000 2.142 41 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 41 I C 2.552 178.566 176.117 -0.171 0.000 1.078 41 I CA 1.575 62.721 61.300 -0.257 0.000 1.343 41 I CB -0.529 37.355 38.000 -0.193 0.000 1.046 41 I HN 0.426 nan 8.210 nan 0.000 0.405 42 E N 0.627 120.763 120.200 -0.107 0.000 2.086 42 E HA -0.329 4.021 4.350 -0.000 0.000 0.205 42 E C 2.274 178.839 176.600 -0.058 0.000 1.027 42 E CA 2.201 58.566 56.400 -0.059 0.000 0.830 42 E CB -0.068 29.611 29.700 -0.035 0.000 0.751 42 E HN 0.314 nan 8.360 nan 0.000 0.456 43 S N -0.800 114.850 115.700 -0.084 0.000 2.368 43 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 43 S C 1.996 176.560 174.600 -0.060 0.000 1.030 43 S CA 1.115 59.278 58.200 -0.061 0.000 0.999 43 S CB -0.070 63.086 63.200 -0.073 0.000 0.844 43 S HN 0.209 nan 8.310 nan 0.000 0.459 44 V N 2.224 122.027 119.914 -0.185 0.000 2.358 44 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 44 V C 2.318 178.405 176.094 -0.011 0.000 1.047 44 V CA 1.626 63.805 62.300 -0.203 0.000 1.035 44 V CB -0.714 30.738 31.823 -0.618 0.000 0.658 44 V HN 0.458 nan 8.190 nan 0.000 0.452 45 L N -0.270 120.936 121.223 -0.029 0.000 2.013 45 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 45 L C 2.628 179.538 176.870 0.066 0.000 1.073 45 L CA 2.187 57.049 54.840 0.038 0.000 0.753 45 L CB -1.144 40.934 42.059 0.032 0.000 0.890 45 L HN 0.363 nan 8.230 nan 0.000 0.432 46 T N -1.152 113.434 114.554 0.053 0.000 2.643 46 T HA -0.184 4.166 4.350 -0.000 0.000 0.264 46 T C 1.912 176.669 174.700 0.095 0.000 1.045 46 T CA 2.118 64.256 62.100 0.063 0.000 1.155 46 T CB -0.443 68.452 68.868 0.046 0.000 0.863 46 T HN 0.578 nan 8.240 nan 0.000 0.420 47 T N -0.452 114.185 114.554 0.139 0.000 2.951 47 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 47 T C 1.450 176.251 174.700 0.167 0.000 1.073 47 T CA 1.182 63.385 62.100 0.171 0.000 1.134 47 T CB -0.383 68.624 68.868 0.230 0.000 0.884 47 T HN 0.441 nan 8.240 nan 0.000 0.479 48 H N 0.983 120.100 119.070 0.078 0.000 2.652 48 H HA 0.382 4.938 4.556 -0.000 0.000 0.274 48 H C 0.460 175.731 175.328 -0.095 0.000 1.021 48 H CA -0.336 55.734 56.048 0.036 0.000 1.187 48 H CB 0.036 29.863 29.762 0.108 0.000 1.505 48 H HN 0.272 nan 8.280 nan 0.000 0.530 49 Q N 0.762 120.602 119.800 0.066 0.000 2.402 49 Q HA -0.147 4.193 4.340 -0.000 0.000 0.356 49 Q C -2.247 173.724 176.000 -0.048 0.000 1.344 49 Q CA 0.302 56.114 55.803 0.017 0.000 1.062 49 Q CB -1.371 27.373 28.738 0.009 0.000 1.268 49 Q HN 0.474 nan 8.270 nan 0.000 0.383 50 P HA -0.007 nan 4.420 nan 0.000 0.269 50 P C 0.519 177.810 177.300 -0.015 0.000 1.209 50 P CA 0.359 63.399 63.100 -0.099 0.000 0.776 50 P CB 0.608 32.327 31.700 0.031 0.000 0.876 51 T N -1.151 113.392 114.554 -0.019 0.000 2.770 51 T HA 0.048 4.398 4.350 -0.000 0.000 0.281 51 T C 0.938 175.673 174.700 0.057 0.000 0.981 51 T CA -0.496 61.642 62.100 0.063 0.000 0.955 51 T CB 0.098 68.995 68.868 0.048 0.000 1.060 51 T HN 0.494 nan 8.240 nan 0.000 0.531 52 W N 0.838 122.051 121.300 -0.145 0.000 2.321 52 W HA -0.156 4.504 4.660 -0.000 0.000 0.306 52 W C 1.764 178.146 176.519 -0.228 0.000 1.217 52 W CA 2.009 59.123 57.345 -0.385 0.000 1.257 52 W CB -0.477 28.600 29.460 -0.638 0.000 1.145 52 W HN 0.761 nan 8.180 nan 0.000 0.509 53 D N 0.068 120.468 120.400 0.001 0.000 2.117 53 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 53 D C 1.577 177.810 176.300 -0.113 0.000 0.987 53 D CA 1.889 55.828 54.000 -0.103 0.000 0.829 53 D CB -0.554 40.271 40.800 0.043 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.460 54 D N 0.452 120.831 120.400 -0.035 0.000 2.117 54 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 54 D C 2.290 178.685 176.300 0.158 0.000 0.987 54 D CA 0.458 54.485 54.000 0.044 0.000 0.829 54 D CB -0.709 39.955 40.800 -0.226 0.000 0.961 54 D HN 0.210 nan 8.370 nan 0.000 0.460 55 C N 1.078 120.382 119.300 0.007 0.000 2.413 55 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 55 C C 2.642 177.551 174.990 -0.135 0.000 1.248 55 C CA 0.532 59.541 59.018 -0.016 0.000 1.742 55 C CB -0.668 27.084 27.740 0.020 0.000 2.017 55 C HN 0.355 nan 8.230 nan 0.000 0.481 56 Q N 0.492 120.083 119.800 -0.348 0.000 2.084 56 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 56 Q C 2.089 177.986 176.000 -0.172 0.000 0.978 56 Q CA 1.522 57.103 55.803 -0.369 0.000 0.844 56 Q CB -0.656 27.704 28.738 -0.631 0.000 0.898 56 Q HN 0.737 nan 8.270 nan 0.000 0.426 57 Q N 0.108 119.852 119.800 -0.092 0.000 1.993 57 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 57 Q C 2.241 178.192 176.000 -0.082 0.000 0.984 57 Q CA 0.792 56.570 55.803 -0.041 0.000 0.837 57 Q CB -0.255 28.519 28.738 0.060 0.000 0.902 57 Q HN 0.285 nan 8.270 nan 0.000 0.423 58 L N 0.735 121.915 121.223 -0.072 0.000 1.991 58 L HA -0.310 4.030 4.340 -0.000 0.000 0.221 58 L C 2.332 179.124 176.870 -0.130 0.000 1.079 58 L CA 1.734 56.473 54.840 -0.169 0.000 0.778 58 L CB -0.593 41.389 42.059 -0.128 0.000 0.893 58 L HN 0.371 nan 8.230 nan 0.000 0.437 59 L N -0.787 120.371 121.223 -0.107 0.000 1.976 59 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 59 L C 2.535 179.353 176.870 -0.087 0.000 1.071 59 L CA 1.533 56.307 54.840 -0.110 0.000 0.746 59 L CB -1.290 40.712 42.059 -0.094 0.000 0.890 59 L HN 0.382 nan 8.230 nan 0.000 0.432 60 G N -1.526 107.229 108.800 -0.076 0.000 2.564 60 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 60 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 60 G C 1.410 176.296 174.900 -0.024 0.000 1.120 60 G CA 1.383 46.455 45.100 -0.047 0.000 0.752 60 G HN 0.352 nan 8.290 nan 0.000 0.558 61 T N -0.107 114.424 114.554 -0.038 0.000 3.018 61 T HA 0.205 4.554 4.350 -0.000 0.000 0.246 61 T C 1.962 176.673 174.700 0.018 0.000 1.026 61 T CA -0.064 62.032 62.100 -0.007 0.000 1.081 61 T CB 0.139 68.957 68.868 -0.085 0.000 0.970 61 T HN 0.163 nan 8.240 nan 0.000 0.475 62 L N 0.549 121.762 121.223 -0.017 0.000 2.640 62 L HA 0.469 4.809 4.340 -0.000 0.000 0.230 62 L C -0.153 176.713 176.870 -0.006 0.000 1.123 62 L CA 0.262 55.101 54.840 -0.001 0.000 0.900 62 L CB 0.243 42.281 42.059 -0.035 0.000 1.146 62 L HN 0.094 nan 8.230 nan 0.000 0.484 63 L N -0.221 120.990 121.223 -0.020 0.000 2.401 63 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 63 L C 0.375 177.254 176.870 0.015 0.000 0.991 63 L CA -0.646 54.187 54.840 -0.012 0.000 0.818 63 L CB 2.499 44.505 42.059 -0.089 0.000 1.321 63 L HN 0.021 nan 8.230 nan 0.000 0.413 64 T N -1.345 113.235 114.554 0.042 0.000 2.855 64 T HA 0.057 4.407 4.350 -0.000 0.000 0.314 64 T C 1.366 176.083 174.700 0.028 0.000 1.077 64 T CA 0.151 62.275 62.100 0.040 0.000 1.095 64 T CB 1.223 70.123 68.868 0.054 0.000 0.987 64 T HN 0.770 nan 8.240 nan 0.000 0.546 65 G N 0.861 109.677 108.800 0.025 0.000 2.448 65 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 65 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 65 G C 1.226 176.143 174.900 0.028 0.000 1.127 65 G CA 0.745 45.858 45.100 0.022 0.000 0.766 65 G HN 0.825 nan 8.290 nan 0.000 0.552 66 E N 0.638 120.860 120.200 0.036 0.000 2.051 66 E HA 0.031 4.381 4.350 -0.000 0.000 0.189 66 E C 2.379 179.012 176.600 0.056 0.000 0.979 66 E CA 1.011 57.436 56.400 0.041 0.000 0.803 66 E CB -0.202 29.523 29.700 0.042 0.000 0.761 66 E HN 0.535 nan 8.360 nan 0.000 0.451 67 E N 0.986 121.233 120.200 0.078 0.000 2.038 67 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 67 E C 2.026 178.646 176.600 0.033 0.000 1.000 67 E CA 1.228 57.701 56.400 0.122 0.000 0.803 67 E CB -0.100 29.711 29.700 0.185 0.000 0.750 67 E HN 0.078 nan 8.360 nan 0.000 0.448 68 K N 0.959 121.355 120.400 -0.007 0.000 2.074 68 K HA -0.288 4.032 4.320 -0.000 0.000 0.209 68 K C 2.268 178.867 176.600 -0.002 0.000 1.048 68 K CA 1.659 57.927 56.287 -0.032 0.000 0.926 68 K CB -0.012 32.475 32.500 -0.022 0.000 0.713 68 K HN 0.065 nan 8.250 nan 0.000 0.444 69 Q N 0.163 119.974 119.800 0.018 0.000 1.975 69 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 69 Q C 2.172 178.180 176.000 0.015 0.000 0.990 69 Q CA 1.950 57.768 55.803 0.025 0.000 0.845 69 Q CB 0.008 28.764 28.738 0.029 0.000 0.913 69 Q HN 0.187 nan 8.270 nan 0.000 0.420 70 R N -0.566 119.949 120.500 0.025 0.000 2.112 70 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 70 R C 2.241 178.537 176.300 -0.006 0.000 1.137 70 R CA 1.775 57.889 56.100 0.024 0.000 0.944 70 R CB -0.952 29.388 30.300 0.067 0.000 0.857 70 R HN 0.165 nan 8.270 nan 0.000 0.435 71 V N 0.947 120.853 119.914 -0.015 0.000 2.231 71 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 71 V C 2.271 178.285 176.094 -0.134 0.000 1.054 71 V CA 2.097 64.352 62.300 -0.075 0.000 1.015 71 V CB -0.543 31.196 31.823 -0.139 0.000 0.638 71 V HN 0.312 nan 8.190 nan 0.000 0.444 72 L N -0.690 120.480 121.223 -0.087 0.000 2.079 72 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 72 L C 2.505 179.255 176.870 -0.199 0.000 1.081 72 L CA 1.181 55.952 54.840 -0.115 0.000 0.752 72 L CB -0.643 41.477 42.059 0.102 0.000 0.896 72 L HN 0.360 nan 8.230 nan 0.000 0.433 73 L N 0.261 121.425 121.223 -0.099 0.000 2.056 73 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 73 L C 2.472 179.266 176.870 -0.127 0.000 1.078 73 L CA 1.890 56.683 54.840 -0.078 0.000 0.749 73 L CB -0.663 41.378 42.059 -0.029 0.000 0.901 73 L HN 0.354 nan 8.230 nan 0.000 0.433 74 E N 0.018 120.136 120.200 -0.136 0.000 2.358 74 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 74 E C 2.102 178.563 176.600 -0.232 0.000 1.010 74 E CA 0.817 57.136 56.400 -0.136 0.000 0.856 74 E CB -0.112 29.539 29.700 -0.081 0.000 0.795 74 E HN 0.511 nan 8.360 nan 0.000 0.504 75 A N 2.305 124.872 122.820 -0.422 0.000 1.849 75 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 75 A C 2.245 179.520 177.584 -0.514 0.000 1.202 75 A CA 1.822 53.413 52.037 -0.744 0.000 0.629 75 A CB -0.527 17.329 19.000 -1.907 0.000 0.834 75 A HN 0.160 nan 8.150 nan 0.000 0.447 76 R N -0.737 119.507 120.500 -0.426 0.000 2.066 76 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 76 R C 2.321 178.572 176.300 -0.081 0.000 1.131 76 R CA 1.474 57.481 56.100 -0.155 0.000 0.955 76 R CB -0.351 29.914 30.300 -0.058 0.000 0.851 76 R HN 0.509 nan 8.270 nan 0.000 0.432 77 K N 0.519 120.864 120.400 -0.090 0.000 2.228 77 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 77 K C 1.729 178.300 176.600 -0.049 0.000 1.045 77 K CA 1.512 57.766 56.287 -0.056 0.000 0.931 77 K CB -0.054 32.412 32.500 -0.056 0.000 0.727 77 K HN 0.234 nan 8.250 nan 0.000 0.458 78 A N 0.262 123.039 122.820 -0.072 0.000 2.251 78 A HA 0.084 4.404 4.320 -0.000 0.000 0.209 78 A C 0.380 177.955 177.584 -0.015 0.000 1.187 78 A CA -0.093 51.916 52.037 -0.047 0.000 0.823 78 A CB 0.310 19.271 19.000 -0.064 0.000 0.846 78 A HN 0.031 nan 8.150 nan 0.000 0.486 79 V N 1.636 121.550 119.914 -0.000 0.000 2.434 79 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 79 V C 1.117 177.229 176.094 0.030 0.000 1.005 79 V CA 0.648 62.971 62.300 0.037 0.000 1.089 79 V CB -0.693 31.172 31.823 0.070 0.000 0.978 79 V HN 0.712 nan 8.190 nan 0.000 0.474 86 P HA 0.196 nan 4.420 nan 0.000 0.268 86 P C -0.229 177.078 177.300 0.011 0.000 1.282 86 P CA 0.433 63.538 63.100 0.008 0.000 0.880 86 P CB 1.359 33.062 31.700 0.004 0.000 0.971 87 T N 2.066 116.629 114.554 0.016 0.000 2.823 87 T HA 0.207 4.557 4.350 -0.000 0.000 0.279 87 T C 0.706 175.420 174.700 0.022 0.000 0.998 87 T CA -0.458 61.654 62.100 0.020 0.000 0.994 87 T CB 0.861 69.744 68.868 0.025 0.000 0.960 87 T HN 0.262 nan 8.240 nan 0.000 0.448 88 Q N 3.069 122.881 119.800 0.020 0.000 2.356 88 Q HA 0.294 4.634 4.340 -0.000 0.000 0.205 88 Q C 0.344 176.360 176.000 0.027 0.000 0.901 88 Q CA -0.180 55.636 55.803 0.021 0.000 0.938 88 Q CB 0.222 28.968 28.738 0.015 0.000 1.081 88 Q HN 0.630 nan 8.270 nan 0.000 0.517 89 L N 3.420 124.660 121.223 0.029 0.000 2.771 89 L HA -0.129 4.210 4.340 -0.000 0.000 0.278 89 L C -1.497 175.398 176.870 0.042 0.000 1.175 89 L CA -0.652 54.207 54.840 0.032 0.000 0.973 89 L CB -0.019 42.060 42.059 0.032 0.000 1.286 89 L HN -0.019 nan 8.230 nan 0.000 0.481 90 P HA -0.241 nan 4.420 nan 0.000 0.214 90 P C 1.116 178.450 177.300 0.055 0.000 1.169 90 P CA 2.002 65.129 63.100 0.046 0.000 0.908 90 P CB -0.057 31.665 31.700 0.036 0.000 0.791 91 N N -0.342 118.387 118.700 0.048 0.000 2.137 91 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 91 N C 1.531 177.084 175.510 0.072 0.000 1.017 91 N CA 1.560 54.641 53.050 0.052 0.000 0.859 91 N CB -1.019 37.493 38.487 0.041 0.000 1.002 91 N HN 0.276 nan 8.380 nan 0.000 0.428 92 E N 0.227 120.470 120.200 0.071 0.000 2.046 92 E HA -0.079 4.270 4.350 -0.000 0.000 0.190 92 E C 2.128 178.798 176.600 0.117 0.000 0.982 92 E CA 1.156 57.608 56.400 0.086 0.000 0.800 92 E CB -0.067 29.672 29.700 0.066 0.000 0.756 92 E HN 0.240 nan 8.360 nan 0.000 0.449 93 V N 2.111 122.090 119.914 0.108 0.000 2.233 93 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 93 V C 1.706 177.914 176.094 0.190 0.000 1.050 93 V CA 2.313 64.696 62.300 0.139 0.000 1.010 93 V CB -0.632 31.256 31.823 0.108 0.000 0.637 93 V HN 0.141 nan 8.190 nan 0.000 0.444 94 D N 0.267 120.756 120.400 0.149 0.000 2.158 94 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 94 D C 2.064 178.461 176.300 0.161 0.000 0.995 94 D CA 1.636 55.721 54.000 0.141 0.000 0.846 94 D CB -0.270 40.579 40.800 0.081 0.000 0.941 94 D HN 0.470 nan 8.370 nan 0.000 0.456 95 A N -0.075 122.853 122.820 0.180 0.000 1.970 95 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 95 A C 2.101 179.919 177.584 0.389 0.000 1.170 95 A CA 1.569 53.747 52.037 0.236 0.000 0.645 95 A CB -0.313 18.812 19.000 0.207 0.000 0.816 95 A HN 0.242 nan 8.150 nan 0.000 0.447 96 A N -1.780 121.254 122.820 0.357 0.000 1.881 96 A HA 0.401 4.721 4.320 -0.000 0.000 0.210 96 A C 0.736 178.646 177.584 0.544 0.000 1.239 96 A CA 0.526 52.807 52.037 0.406 0.000 0.629 96 A CB -0.176 18.987 19.000 0.272 0.000 0.906 96 A HN 0.474 nan 8.150 nan 0.000 0.460 97 F N 2.508 122.658 119.950 0.333 0.000 2.334 97 F HA 0.371 4.898 4.527 -0.000 0.000 0.343 97 F C -2.426 173.585 175.800 0.351 0.000 1.136 97 F CA -2.816 55.411 58.000 0.380 0.000 1.237 97 F CB 1.255 40.344 39.000 0.149 0.000 1.525 97 F HN 0.063 nan 8.300 nan 0.000 0.528 98 P HA 0.054 nan 4.420 nan 0.000 0.271 98 P C 0.431 177.884 177.300 0.256 0.000 1.218 98 P CA 0.055 63.220 63.100 0.108 0.000 0.780 98 P CB 1.716 33.235 31.700 -0.302 0.000 0.901 99 L N 0.127 121.483 121.223 0.222 0.000 2.357 99 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 99 L C 1.335 178.365 176.870 0.265 0.000 1.075 99 L CA 0.583 55.615 54.840 0.320 0.000 0.830 99 L CB -0.218 41.981 42.059 0.233 0.000 0.996 99 L HN 0.381 nan 8.230 nan 0.000 0.467 100 E N 0.933 121.128 120.200 -0.008 0.000 2.313 100 E HA 0.189 4.539 4.350 -0.000 0.000 0.272 100 E C -0.128 176.047 176.600 -0.709 0.000 1.038 100 E CA -0.607 55.698 56.400 -0.158 0.000 0.863 100 E CB 1.246 30.853 29.700 -0.154 0.000 1.060 100 E HN 0.021 nan 8.360 nan 0.000 0.402 101 R N 3.269 123.282 120.500 -0.811 0.000 2.504 101 R HA 0.021 4.361 4.340 -0.000 0.000 0.291 101 R C -2.027 173.624 176.300 -1.081 0.000 0.974 101 R CA -0.758 54.492 56.100 -1.417 0.000 1.077 101 R CB 0.224 30.197 30.300 -0.544 0.000 0.926 101 R HN 0.281 nan 8.270 nan 0.000 0.407 102 P HA 0.147 nan 4.420 nan 0.000 0.281 102 P C -1.449 175.361 177.300 -0.817 0.000 1.281 102 P CA -0.521 61.909 63.100 -1.117 0.000 0.811 102 P CB 0.824 31.451 31.700 -1.789 0.000 1.154 103 D N 0.151 120.233 120.400 -0.530 0.000 2.505 103 D HA 0.128 4.767 4.640 -0.000 0.000 0.242 103 D C -1.116 175.149 176.300 -0.058 0.000 1.136 103 D CA -0.411 53.426 54.000 -0.270 0.000 0.954 103 D CB -0.289 40.412 40.800 -0.165 0.000 1.002 103 D HN 0.173 nan 8.370 nan 0.000 0.512 104 W N 1.779 122.955 121.300 -0.207 0.000 2.288 104 W HA 0.245 4.904 4.660 -0.000 0.000 0.325 104 W C 0.189 176.650 176.519 -0.096 0.000 1.019 104 W CA -1.181 56.075 57.345 -0.149 0.000 1.403 104 W CB 0.544 29.917 29.460 -0.145 0.000 1.226 104 W HN 0.235 nan 8.180 nan 0.000 0.391 105 D N 2.652 123.100 120.400 0.081 0.000 2.358 105 D HA -0.056 4.583 4.640 -0.000 0.000 0.258 105 D C 0.938 177.214 176.300 -0.041 0.000 1.223 105 D CA -0.110 53.837 54.000 -0.088 0.000 0.886 105 D CB 0.698 41.429 40.800 -0.115 0.000 1.120 105 D HN 0.391 nan 8.370 nan 0.000 0.482 106 Y N 0.953 121.282 120.300 0.049 0.000 2.561 106 Y HA 0.041 4.591 4.550 -0.000 0.000 0.291 106 Y C 1.669 177.592 175.900 0.039 0.000 1.141 106 Y CA 0.554 58.684 58.100 0.050 0.000 1.303 106 Y CB -1.023 37.472 38.460 0.059 0.000 1.015 106 Y HN 0.261 nan 8.280 nan 0.000 0.547 107 T N -0.811 113.701 114.554 -0.071 0.000 3.406 107 T HA 0.304 4.654 4.350 -0.000 0.000 0.244 107 T C 0.242 174.941 174.700 -0.001 0.000 0.949 107 T CA 0.245 62.346 62.100 0.002 0.000 0.926 107 T CB -1.218 67.597 68.868 -0.088 0.000 1.089 107 T HN 0.502 nan 8.240 nan 0.000 0.604 108 T N -2.850 111.717 114.554 0.021 0.000 3.012 108 T HA 0.329 4.679 4.350 -0.000 0.000 0.330 108 T C 0.952 175.660 174.700 0.013 0.000 1.321 108 T CA -0.325 61.779 62.100 0.006 0.000 1.067 108 T CB 1.404 70.265 68.868 -0.010 0.000 1.235 108 T HN -0.022 nan 8.240 nan 0.000 0.479 109 T N 2.235 116.789 114.554 -0.001 0.000 2.737 109 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 109 T C 1.490 176.165 174.700 -0.042 0.000 1.040 109 T CA 2.226 64.316 62.100 -0.017 0.000 1.142 109 T CB -0.392 68.462 68.868 -0.022 0.000 0.861 109 T HN 0.820 nan 8.240 nan 0.000 0.456 110 E N 1.234 121.414 120.200 -0.033 0.000 2.028 110 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 110 E C 2.612 179.183 176.600 -0.048 0.000 0.988 110 E CA 1.054 57.430 56.400 -0.040 0.000 0.799 110 E CB -0.991 28.723 29.700 0.023 0.000 0.755 110 E HN 0.511 nan 8.360 nan 0.000 0.447 111 G N 1.202 109.990 108.800 -0.020 0.000 2.459 111 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 111 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 111 G C 1.537 176.397 174.900 -0.066 0.000 1.183 111 G CA 0.872 45.952 45.100 -0.034 0.000 0.776 111 G HN 0.072 nan 8.290 nan 0.000 0.552 112 R N 0.117 120.614 120.500 -0.006 0.000 2.105 112 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 112 R C 2.397 178.660 176.300 -0.062 0.000 1.135 112 R CA 1.198 57.299 56.100 0.002 0.000 0.967 112 R CB -0.361 29.957 30.300 0.030 0.000 0.861 112 R HN 0.271 nan 8.270 nan 0.000 0.442 113 N N 0.084 118.712 118.700 -0.120 0.000 2.142 113 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 113 N C 1.702 177.046 175.510 -0.278 0.000 1.023 113 N CA 1.067 54.009 53.050 -0.179 0.000 0.852 113 N CB -0.386 37.968 38.487 -0.220 0.000 0.998 113 N HN 0.332 nan 8.380 nan 0.000 0.424 114 H N 0.578 119.373 119.070 -0.459 0.000 2.319 114 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 114 H C 1.916 176.852 175.328 -0.653 0.000 1.092 114 H CA 0.766 56.309 56.048 -0.842 0.000 1.302 114 H CB -0.159 28.475 29.762 -1.879 0.000 1.373 114 H HN 0.087 nan 8.280 nan 0.000 0.497 115 L N 0.378 121.437 121.223 -0.274 0.000 1.970 115 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 115 L C 2.811 179.751 176.870 0.117 0.000 1.071 115 L CA 1.146 56.017 54.840 0.052 0.000 0.751 115 L CB -1.253 40.866 42.059 0.100 0.000 0.889 115 L HN 0.083 nan 8.230 nan 0.000 0.432 116 V N -0.420 119.517 119.914 0.039 0.000 2.469 116 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 116 V C 2.458 178.591 176.094 0.065 0.000 1.064 116 V CA 1.144 63.474 62.300 0.050 0.000 1.066 116 V CB -0.469 31.360 31.823 0.010 0.000 0.667 116 V HN 0.321 nan 8.190 nan 0.000 0.461 117 L N -0.925 120.323 121.223 0.041 0.000 2.072 117 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 117 L C 2.202 179.184 176.870 0.185 0.000 1.079 117 L CA 1.871 56.755 54.840 0.073 0.000 0.752 117 L CB -1.071 40.996 42.059 0.015 0.000 0.906 117 L HN 0.438 nan 8.230 nan 0.000 0.436 118 Y N 0.583 120.957 120.300 0.122 0.000 2.097 118 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 118 Y C 2.732 178.765 175.900 0.222 0.000 1.152 118 Y CA 2.047 60.274 58.100 0.211 0.000 1.136 118 Y CB -0.116 38.508 38.460 0.274 0.000 0.975 118 Y HN 0.126 nan 8.280 nan 0.000 0.498 119 R N -0.287 120.404 120.500 0.319 0.000 2.152 119 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 119 R C 2.265 178.630 176.300 0.109 0.000 1.117 119 R CA 1.702 57.923 56.100 0.202 0.000 0.981 119 R CB -0.242 30.164 30.300 0.176 0.000 0.870 119 R HN 0.508 nan 8.270 nan 0.000 0.451 120 Q N 0.288 120.148 119.800 0.100 0.000 1.994 120 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 120 Q C 2.155 178.185 176.000 0.050 0.000 0.976 120 Q CA 1.105 56.946 55.803 0.063 0.000 0.828 120 Q CB -0.000 28.770 28.738 0.054 0.000 0.894 120 Q HN 0.263 nan 8.270 nan 0.000 0.432 121 L N 0.580 121.851 121.223 0.080 0.000 2.021 121 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 121 L C 2.478 179.332 176.870 -0.028 0.000 1.074 121 L CA 1.236 56.106 54.840 0.050 0.000 0.760 121 L CB -0.686 41.499 42.059 0.210 0.000 0.889 121 L HN 0.351 nan 8.230 nan 0.000 0.433 122 L N -0.418 120.863 121.223 0.096 0.000 2.013 122 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 122 L C 2.589 179.444 176.870 -0.024 0.000 1.073 122 L CA 1.296 56.166 54.840 0.049 0.000 0.753 122 L CB -0.145 41.961 42.059 0.078 0.000 0.890 122 L HN 0.198 nan 8.230 nan 0.000 0.432 123 L N 0.456 121.678 121.223 -0.002 0.000 1.933 123 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 123 L C 2.682 179.539 176.870 -0.022 0.000 1.078 123 L CA 2.426 57.259 54.840 -0.012 0.000 0.773 123 L CB -1.208 40.853 42.059 0.004 0.000 0.890 123 L HN 0.323 nan 8.230 nan 0.000 0.434 124 A N -0.444 122.364 122.820 -0.021 0.000 1.944 124 A HA -0.339 3.981 4.320 -0.000 0.000 0.222 124 A C 2.343 179.901 177.584 -0.045 0.000 1.237 124 A CA 2.710 54.730 52.037 -0.029 0.000 0.668 124 A CB -1.963 17.017 19.000 -0.034 0.000 0.830 124 A HN 0.704 nan 8.150 nan 0.000 0.471 125 G N -0.832 107.913 108.800 -0.091 0.000 2.446 125 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 125 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 125 G C 1.580 176.451 174.900 -0.049 0.000 1.168 125 G CA 1.069 46.099 45.100 -0.117 0.000 0.771 125 G HN 0.468 nan 8.290 nan 0.000 0.551 126 L N -0.304 120.890 121.223 -0.048 0.000 1.955 126 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 126 L C 3.167 180.123 176.870 0.144 0.000 1.072 126 L CA 1.849 56.680 54.840 -0.015 0.000 0.755 126 L CB -0.711 41.304 42.059 -0.073 0.000 0.888 126 L HN 0.274 nan 8.230 nan 0.000 0.432 127 Q N -0.235 119.615 119.800 0.083 0.000 2.047 127 Q HA -0.277 4.062 4.340 -0.000 0.000 0.211 127 Q C 2.049 178.089 176.000 0.068 0.000 1.005 127 Q CA 2.374 58.222 55.803 0.076 0.000 0.866 127 Q CB -0.193 28.564 28.738 0.031 0.000 0.938 127 Q HN 0.465 nan 8.270 nan 0.000 0.414 128 N N -0.267 118.456 118.700 0.038 0.000 2.142 128 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 128 N C 1.546 177.079 175.510 0.039 0.000 1.023 128 N CA 1.275 54.337 53.050 0.020 0.000 0.852 128 N CB -0.505 37.977 38.487 -0.008 0.000 0.998 128 N HN 0.291 nan 8.380 nan 0.000 0.424 129 A N 0.662 123.529 122.820 0.078 0.000 1.978 129 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 129 A C 2.129 179.780 177.584 0.112 0.000 1.170 129 A CA 1.736 53.849 52.037 0.127 0.000 0.636 129 A CB -1.143 17.985 19.000 0.213 0.000 0.810 129 A HN 0.345 nan 8.150 nan 0.000 0.448 130 G N -1.358 107.528 108.800 0.143 0.000 2.916 130 G HA2 0.261 4.220 3.960 -0.000 0.000 0.205 130 G HA3 0.261 4.220 3.960 -0.000 0.000 0.205 130 G C 0.741 175.598 174.900 -0.073 0.000 1.163 130 G CA 0.722 45.796 45.100 -0.043 0.000 0.821 130 G HN 0.853 nan 8.290 nan 0.000 0.515 131 R N -0.479 119.998 120.500 -0.038 0.000 2.522 131 R HA 0.777 5.117 4.340 -0.000 0.000 0.290 131 R C 0.189 176.458 176.300 -0.052 0.000 1.216 131 R CA 0.438 56.511 56.100 -0.044 0.000 1.250 131 R CB -0.466 29.821 30.300 -0.023 0.000 1.143 131 R HN 0.751 nan 8.270 nan 0.000 0.553 132 S N 0.000 115.651 115.700 -0.082 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 132 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517