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 3jut_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.014 0.000 0.988 1 K CA 0.000 56.300 56.287 0.021 0.000 0.838 1 K CB 0.000 32.513 32.500 0.022 0.000 1.064 2 K N 3.322 123.732 120.400 0.017 0.000 2.559 2 K HA 0.397 4.717 4.320 -0.000 0.000 0.249 2 K C -2.670 173.934 176.600 0.007 0.000 0.958 2 K CA -2.146 54.147 56.287 0.010 0.000 0.901 2 K CB 1.558 34.066 32.500 0.013 0.000 1.124 2 K HN 0.383 nan 8.250 nan 0.000 0.437 3 P HA 0.044 nan 4.420 nan 0.000 0.266 3 P C -0.886 176.409 177.300 -0.009 0.000 1.195 3 P CA 0.183 63.275 63.100 -0.014 0.000 0.768 3 P CB 0.734 32.418 31.700 -0.028 0.000 0.838 4 K N 1.761 122.157 120.400 -0.007 0.000 2.443 4 K HA 0.588 4.908 4.320 -0.000 0.000 0.251 4 K C -0.440 176.170 176.600 0.016 0.000 0.972 4 K CA -0.987 55.307 56.287 0.012 0.000 0.833 4 K CB 1.794 34.313 32.500 0.032 0.000 1.317 4 K HN 0.306 nan 8.250 nan 0.000 0.441 5 L N 2.276 123.532 121.223 0.057 0.000 2.325 5 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 5 L C -0.523 176.483 176.870 0.226 0.000 1.054 5 L CA -0.974 53.949 54.840 0.139 0.000 0.804 5 L CB 0.552 42.697 42.059 0.142 0.000 1.200 5 L HN 0.350 nan 8.230 nan 0.000 0.436 6 L N 3.196 124.578 121.223 0.265 0.000 2.294 6 L HA 0.361 4.701 4.340 -0.000 0.000 0.283 6 L C -0.967 176.181 176.870 0.462 0.000 1.015 6 L CA -0.521 54.489 54.840 0.285 0.000 0.831 6 L CB 1.174 43.258 42.059 0.042 0.000 1.217 6 L HN 0.452 nan 8.230 nan 0.000 0.420 7 Y N 3.712 124.167 120.300 0.258 0.000 2.341 7 Y HA 0.301 4.850 4.550 -0.000 0.000 0.340 7 Y C -0.085 175.851 175.900 0.060 0.000 0.997 7 Y CA -0.469 57.652 58.100 0.035 0.000 1.149 7 Y CB 1.276 39.656 38.460 -0.133 0.000 1.171 7 Y HN 0.610 nan 8.280 nan 0.000 0.494 8 C N 6.806 125.806 119.300 -0.500 0.000 2.303 8 C HA 0.257 4.716 4.460 -0.000 0.000 0.341 8 C C 1.553 176.129 174.990 -0.689 0.000 1.244 8 C CA 0.226 58.870 59.018 -0.623 0.000 1.765 8 C CB -1.141 26.237 27.740 -0.603 0.000 2.379 8 C HN 1.084 nan 8.230 nan 0.000 0.530 9 S N 4.090 119.605 115.700 -0.310 0.000 2.400 9 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 9 S C 0.730 175.206 174.600 -0.207 0.000 1.025 9 S CA 0.925 59.034 58.200 -0.152 0.000 0.993 9 S CB -0.542 62.573 63.200 -0.142 0.000 0.808 9 S HN 0.862 nan 8.310 nan 0.000 0.478 10 N N 1.695 120.251 118.700 -0.241 0.000 2.402 10 N HA 0.429 5.169 4.740 -0.000 0.000 0.259 10 N C 1.019 176.464 175.510 -0.108 0.000 1.167 10 N CA 0.935 53.885 53.050 -0.166 0.000 0.949 10 N CB -0.003 38.385 38.487 -0.164 0.000 1.212 10 N HN 0.429 nan 8.380 nan 0.000 0.493 11 G N 2.201 110.949 108.800 -0.088 0.000 2.336 11 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.233 11 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.233 11 G C 0.667 175.380 174.900 -0.312 0.000 1.053 11 G CA 0.104 45.171 45.100 -0.055 0.000 0.625 11 G HN 1.489 nan 8.290 nan 0.000 0.511 12 G N -0.465 108.098 108.800 -0.395 0.000 2.303 12 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.260 12 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.260 12 G C -0.204 174.246 174.900 -0.751 0.000 1.106 12 G CA 0.927 45.687 45.100 -0.567 0.000 0.900 12 G HN 1.485 nan 8.290 nan 0.000 0.495 13 H N -1.399 117.317 119.070 -0.590 0.000 2.524 13 H HA 0.638 5.194 4.556 -0.000 0.000 0.353 13 H C -0.150 174.949 175.328 -0.381 0.000 1.136 13 H CA -0.708 55.137 56.048 -0.338 0.000 1.193 13 H CB 0.956 30.632 29.762 -0.144 0.000 1.558 13 H HN 0.154 nan 8.280 nan 0.000 0.515 14 F N 2.218 122.261 119.950 0.156 0.000 2.420 14 F HA 0.110 4.637 4.527 -0.000 0.000 0.352 14 F C 0.132 176.018 175.800 0.143 0.000 1.108 14 F CA -0.795 57.308 58.000 0.171 0.000 1.162 14 F CB 0.469 39.569 39.000 0.167 0.000 1.118 14 F HN 0.301 nan 8.300 nan 0.000 0.510 15 L N 5.244 126.653 121.223 0.310 0.000 2.584 15 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 15 L C 0.098 177.034 176.870 0.111 0.000 1.195 15 L CA 0.548 55.485 54.840 0.162 0.000 0.920 15 L CB -0.132 41.937 42.059 0.016 0.000 1.173 15 L HN 0.678 nan 8.230 nan 0.000 0.489 16 R N 5.261 125.807 120.500 0.077 0.000 2.599 16 R HA 0.622 4.962 4.340 -0.000 0.000 0.295 16 R C -1.321 174.987 176.300 0.012 0.000 0.963 16 R CA -0.715 55.425 56.100 0.066 0.000 0.883 16 R CB 1.088 31.444 30.300 0.093 0.000 1.171 16 R HN 0.722 nan 8.270 nan 0.000 0.450 17 I N 6.041 126.614 120.570 0.004 0.000 2.359 17 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 17 I C -0.116 175.936 176.117 -0.108 0.000 1.018 17 I CA -0.588 60.689 61.300 -0.037 0.000 1.173 17 I CB 1.423 39.398 38.000 -0.041 0.000 1.326 17 I HN 0.457 nan 8.210 nan 0.000 0.462 18 L N 7.802 128.940 121.223 -0.141 0.000 2.453 18 L HA 0.238 4.578 4.340 -0.000 0.000 0.261 18 L C -1.214 175.508 176.870 -0.247 0.000 1.179 18 L CA -1.392 53.282 54.840 -0.276 0.000 0.813 18 L CB 0.501 42.462 42.059 -0.164 0.000 1.110 18 L HN 0.315 nan 8.230 nan 0.000 0.466 19 P HA -0.196 nan 4.420 nan 0.000 0.217 19 P C 0.495 177.759 177.300 -0.059 0.000 1.151 19 P CA 1.297 64.307 63.100 -0.150 0.000 0.849 19 P CB -0.020 31.609 31.700 -0.118 0.000 0.787 20 D N -2.179 118.189 120.400 -0.053 0.000 2.324 20 D HA 0.089 4.729 4.640 -0.000 0.000 0.235 20 D C 1.317 177.622 176.300 0.010 0.000 1.095 20 D CA 0.566 54.557 54.000 -0.015 0.000 0.871 20 D CB -0.978 39.813 40.800 -0.016 0.000 0.906 20 D HN 0.253 nan 8.370 nan 0.000 0.522 21 G N 0.025 108.831 108.800 0.010 0.000 2.159 21 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 21 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 21 G C 0.345 175.285 174.900 0.067 0.000 0.977 21 G CA 0.352 45.489 45.100 0.062 0.000 0.652 21 G HN 0.447 nan 8.290 nan 0.000 0.531 22 T N 0.504 115.069 114.554 0.019 0.000 2.884 22 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 22 T C 0.336 175.036 174.700 0.001 0.000 0.998 22 T CA -0.044 62.065 62.100 0.015 0.000 1.124 22 T CB 2.493 71.355 68.868 -0.010 0.000 0.931 22 T HN 0.462 nan 8.240 nan 0.000 0.531 23 V N 4.709 124.630 119.914 0.011 0.000 2.495 23 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 23 V C -0.278 175.809 176.094 -0.011 0.000 1.031 23 V CA -0.648 61.648 62.300 -0.007 0.000 0.871 23 V CB 1.621 33.437 31.823 -0.012 0.000 0.988 23 V HN 1.111 nan 8.190 nan 0.000 0.432 24 D N 3.229 123.621 120.400 -0.013 0.000 3.236 24 D HA 0.596 5.236 4.640 -0.000 0.000 0.325 24 D C -0.248 176.046 176.300 -0.010 0.000 1.352 24 D CA -0.289 53.694 54.000 -0.028 0.000 0.979 24 D CB 1.608 42.381 40.800 -0.045 0.000 1.410 24 D HN 0.695 nan 8.370 nan 0.000 0.588 25 G N -1.594 107.170 108.800 -0.060 0.000 2.571 25 G HA2 0.543 4.503 3.960 -0.000 0.000 0.304 25 G HA3 0.543 4.503 3.960 -0.000 0.000 0.304 25 G C -1.348 173.596 174.900 0.073 0.000 1.314 25 G CA -0.469 44.641 45.100 0.017 0.000 0.975 25 G HN 0.517 nan 8.290 nan 0.000 0.485 26 T N -0.620 114.096 114.554 0.269 0.000 2.903 26 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 26 T C 0.809 175.760 174.700 0.418 0.000 1.093 26 T CA -0.686 61.617 62.100 0.338 0.000 1.002 26 T CB 1.613 70.612 68.868 0.218 0.000 1.127 26 T HN 0.399 nan 8.240 nan 0.000 0.488 27 R N 0.938 121.628 120.500 0.317 0.000 2.276 27 R HA 0.106 4.446 4.340 -0.000 0.000 0.196 27 R C -0.149 176.350 176.300 0.332 0.000 0.961 27 R CA -0.060 56.199 56.100 0.264 0.000 1.024 27 R CB 0.054 30.395 30.300 0.069 0.000 0.940 27 R HN 0.523 nan 8.270 nan 0.000 0.480 28 D N 1.392 121.933 120.400 0.236 0.000 2.348 28 D HA 0.000 4.640 4.640 -0.000 0.000 0.259 28 D C 0.848 177.194 176.300 0.077 0.000 1.296 28 D CA 0.201 54.285 54.000 0.142 0.000 0.931 28 D CB 0.596 41.453 40.800 0.094 0.000 1.067 28 D HN -0.101 nan 8.370 nan 0.000 0.503 29 R N 1.619 122.127 120.500 0.013 0.000 2.152 29 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 29 R C 1.472 177.670 176.300 -0.170 0.000 1.117 29 R CA 0.885 56.854 56.100 -0.220 0.000 0.981 29 R CB 0.199 30.421 30.300 -0.131 0.000 0.870 29 R HN 0.278 nan 8.270 nan 0.000 0.451 30 S N 0.305 115.959 115.700 -0.077 0.000 2.593 30 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 30 S C 0.128 174.689 174.600 -0.064 0.000 0.966 30 S CA -0.139 58.020 58.200 -0.068 0.000 0.914 30 S CB -0.021 63.157 63.200 -0.038 0.000 0.776 30 S HN 0.272 nan 8.310 nan 0.000 0.523 31 D N 1.887 122.257 120.400 -0.049 0.000 2.487 31 D HA -0.028 4.612 4.640 -0.000 0.000 0.243 31 D C 0.714 176.959 176.300 -0.092 0.000 1.154 31 D CA 0.216 54.198 54.000 -0.030 0.000 0.876 31 D CB 0.671 41.493 40.800 0.036 0.000 1.161 31 D HN 0.139 nan 8.370 nan 0.000 0.478 32 Q N 2.458 122.158 119.800 -0.165 0.000 2.488 32 Q HA -0.115 4.225 4.340 -0.000 0.000 0.211 32 Q C 0.588 176.379 176.000 -0.349 0.000 0.967 32 Q CA 0.949 56.578 55.803 -0.290 0.000 0.926 32 Q CB -0.038 28.465 28.738 -0.391 0.000 0.992 32 Q HN 0.635 nan 8.270 nan 0.000 0.506 33 H N -0.604 118.447 119.070 -0.031 0.000 2.592 33 H HA 0.185 4.741 4.556 -0.000 0.000 0.279 33 H C 1.638 176.949 175.328 -0.028 0.000 1.089 33 H CA -0.119 55.913 56.048 -0.028 0.000 1.150 33 H CB 0.383 30.137 29.762 -0.014 0.000 1.575 33 H HN 0.211 nan 8.280 nan 0.000 0.547 34 I N -2.348 118.245 120.570 0.037 0.000 3.941 34 I HA 0.170 4.340 4.170 -0.000 0.000 0.321 34 I C 0.014 176.116 176.117 -0.024 0.000 1.284 34 I CA -0.083 61.230 61.300 0.022 0.000 1.226 34 I CB 0.324 38.329 38.000 0.009 0.000 1.045 34 I HN -0.113 nan 8.210 nan 0.000 0.420 35 Q N 2.872 122.639 119.800 -0.055 0.000 2.286 35 Q HA 0.498 4.838 4.340 -0.000 0.000 0.265 35 Q C -0.988 174.980 176.000 -0.054 0.000 1.080 35 Q CA 0.531 56.297 55.803 -0.063 0.000 0.906 35 Q CB 0.924 29.615 28.738 -0.077 0.000 1.227 35 Q HN 0.478 nan 8.270 nan 0.000 0.409 36 L N 2.084 123.276 121.223 -0.050 0.000 2.334 36 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 36 L C -0.348 176.489 176.870 -0.055 0.000 1.013 36 L CA -1.213 53.586 54.840 -0.068 0.000 0.816 36 L CB 1.721 43.728 42.059 -0.087 0.000 1.278 36 L HN 0.382 nan 8.230 nan 0.000 0.431 37 Q N 1.985 121.746 119.800 -0.064 0.000 2.333 37 Q HA 0.569 4.908 4.340 -0.000 0.000 0.265 37 Q C -1.537 174.456 176.000 -0.012 0.000 0.989 37 Q CA -0.366 55.416 55.803 -0.035 0.000 0.842 37 Q CB 1.620 30.330 28.738 -0.047 0.000 1.262 37 Q HN 0.405 nan 8.270 nan 0.000 0.451 38 L N 2.597 123.833 121.223 0.022 0.000 2.309 38 L HA 0.686 5.026 4.340 -0.000 0.000 0.282 38 L C -0.354 176.577 176.870 0.102 0.000 1.036 38 L CA 0.061 54.940 54.840 0.064 0.000 0.806 38 L CB 1.781 43.879 42.059 0.066 0.000 1.220 38 L HN 0.802 nan 8.230 nan 0.000 0.429 39 S N 1.721 117.521 115.700 0.166 0.000 2.570 39 S HA 0.953 5.423 4.470 -0.000 0.000 0.286 39 S C -0.853 173.867 174.600 0.200 0.000 1.099 39 S CA -0.690 57.617 58.200 0.177 0.000 0.913 39 S CB 2.009 65.322 63.200 0.187 0.000 1.085 39 S HN 0.766 nan 8.310 nan 0.000 0.480 40 A N 1.402 124.311 122.820 0.149 0.000 2.304 40 A HA 0.683 5.003 4.320 -0.000 0.000 0.314 40 A C 0.563 178.212 177.584 0.108 0.000 1.187 40 A CA -0.621 51.481 52.037 0.109 0.000 0.810 40 A CB 1.077 20.126 19.000 0.082 0.000 1.183 40 A HN 1.018 nan 8.150 nan 0.000 0.487 41 E N 2.414 122.660 120.200 0.077 0.000 2.002 41 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 41 E C 0.885 177.510 176.600 0.042 0.000 0.974 41 E CA 1.703 58.147 56.400 0.072 0.000 0.853 41 E CB -0.006 29.690 29.700 -0.007 0.000 0.808 41 E HN 0.615 nan 8.360 nan 0.000 0.492 42 S N -1.208 114.500 115.700 0.013 0.000 2.690 42 S HA 0.178 4.647 4.470 -0.000 0.000 0.285 42 S C 1.516 176.128 174.600 0.019 0.000 1.135 42 S CA -0.279 57.929 58.200 0.014 0.000 1.020 42 S CB 1.253 64.454 63.200 0.002 0.000 1.159 42 S HN 0.238 nan 8.310 nan 0.000 0.534 43 V N 0.859 120.784 119.914 0.019 0.000 2.233 43 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 43 V C 1.890 178.003 176.094 0.031 0.000 1.050 43 V CA 2.062 64.378 62.300 0.026 0.000 1.010 43 V CB -1.275 30.562 31.823 0.023 0.000 0.637 43 V HN 0.949 nan 8.190 nan 0.000 0.444 44 G N 0.374 109.188 108.800 0.025 0.000 3.591 44 G HA2 0.324 4.284 3.960 -0.000 0.000 0.282 44 G HA3 0.324 4.284 3.960 -0.000 0.000 0.282 44 G C 0.045 174.967 174.900 0.037 0.000 1.238 44 G CA -0.244 44.875 45.100 0.033 0.000 0.993 44 G HN 0.587 nan 8.290 nan 0.000 0.542 45 E N 0.270 120.483 120.200 0.023 0.000 2.176 45 E HA 0.483 4.833 4.350 -0.000 0.000 0.267 45 E C -0.596 175.998 176.600 -0.010 0.000 0.893 45 E CA -0.835 55.561 56.400 -0.006 0.000 0.761 45 E CB 2.735 32.393 29.700 -0.071 0.000 1.133 45 E HN 0.115 nan 8.360 nan 0.000 0.409 46 V N -0.075 119.851 119.914 0.019 0.000 2.914 46 V HA 0.532 4.652 4.120 -0.000 0.000 0.314 46 V C -1.051 174.999 176.094 -0.073 0.000 1.084 46 V CA -1.030 61.296 62.300 0.044 0.000 0.963 46 V CB 0.803 32.733 31.823 0.178 0.000 1.025 46 V HN 0.515 nan 8.190 nan 0.000 0.432 47 Y N 2.277 122.692 120.300 0.192 0.000 2.320 47 Y HA 0.715 5.265 4.550 -0.000 0.000 0.324 47 Y C 0.283 176.288 175.900 0.174 0.000 1.190 47 Y CA -0.797 57.459 58.100 0.260 0.000 1.215 47 Y CB 1.485 40.156 38.460 0.351 0.000 1.221 47 Y HN 0.534 nan 8.280 nan 0.000 0.486 48 I N 3.602 124.353 120.570 0.302 0.000 2.390 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 48 I C -0.498 175.573 176.117 -0.077 0.000 1.016 48 I CA -0.635 60.681 61.300 0.028 0.000 1.151 48 I CB 1.142 39.044 38.000 -0.162 0.000 1.293 48 I HN 0.444 nan 8.210 nan 0.000 0.458 49 K N 4.245 124.522 120.400 -0.205 0.000 2.270 49 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 49 K C -0.410 176.042 176.600 -0.247 0.000 0.936 49 K CA -0.474 55.550 56.287 -0.439 0.000 0.809 49 K CB 1.891 34.000 32.500 -0.652 0.000 1.131 49 K HN 0.472 nan 8.250 nan 0.000 0.427 50 S N 1.640 117.212 115.700 -0.213 0.000 2.488 50 S HA -0.005 4.465 4.470 -0.000 0.000 0.278 50 S C 1.312 175.853 174.600 -0.099 0.000 1.259 50 S CA -0.256 57.882 58.200 -0.104 0.000 1.061 50 S CB 0.585 63.763 63.200 -0.038 0.000 0.910 50 S HN 0.745 nan 8.310 nan 0.000 0.491 51 T N 2.010 116.519 114.554 -0.075 0.000 2.951 51 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 51 T C 1.416 176.085 174.700 -0.052 0.000 1.073 51 T CA 1.059 63.118 62.100 -0.068 0.000 1.134 51 T CB -0.199 68.631 68.868 -0.062 0.000 0.884 51 T HN 0.589 nan 8.240 nan 0.000 0.479 52 E N 1.656 121.832 120.200 -0.041 0.000 2.112 52 E HA -0.034 4.315 4.350 -0.000 0.000 0.190 52 E C 2.297 178.910 176.600 0.022 0.000 0.979 52 E CA 1.602 57.984 56.400 -0.030 0.000 0.814 52 E CB -0.220 29.418 29.700 -0.103 0.000 0.762 52 E HN 0.769 nan 8.360 nan 0.000 0.460 53 T N -4.644 109.937 114.554 0.045 0.000 2.990 53 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 53 T C 1.574 176.274 174.700 0.000 0.000 1.039 53 T CA 0.456 62.582 62.100 0.043 0.000 1.036 53 T CB 0.424 69.334 68.868 0.070 0.000 0.994 53 T HN 0.258 nan 8.240 nan 0.000 0.489 54 G N 1.556 110.326 108.800 -0.050 0.000 2.155 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 54 G C -0.122 174.708 174.900 -0.116 0.000 0.983 54 G CA 0.239 45.282 45.100 -0.095 0.000 0.676 54 G HN 0.699 nan 8.290 nan 0.000 0.528 55 Q N -0.872 118.876 119.800 -0.087 0.000 2.373 55 Q HA 0.484 4.824 4.340 -0.000 0.000 0.255 55 Q C -0.438 175.438 176.000 -0.206 0.000 0.980 55 Q CA -0.208 55.577 55.803 -0.030 0.000 0.882 55 Q CB 0.594 29.336 28.738 0.007 0.000 1.249 55 Q HN 0.408 nan 8.270 nan 0.000 0.438 56 Y N 1.002 121.297 120.300 -0.007 0.000 2.320 56 Y HA 0.166 4.716 4.550 -0.000 0.000 0.334 56 Y C 0.055 175.935 175.900 -0.034 0.000 1.055 56 Y CA -0.897 57.207 58.100 0.006 0.000 1.143 56 Y CB 0.606 39.088 38.460 0.036 0.000 1.193 56 Y HN 0.494 nan 8.280 nan 0.000 0.477 57 L N 3.460 124.732 121.223 0.081 0.000 2.640 57 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 57 L C 0.027 177.009 176.870 0.188 0.000 1.229 57 L CA 0.610 55.482 54.840 0.053 0.000 0.919 57 L CB -0.743 41.273 42.059 -0.072 0.000 1.168 57 L HN 0.771 nan 8.230 nan 0.000 0.496 58 A N 6.378 129.160 122.820 -0.063 0.000 2.587 58 A HA 0.744 5.064 4.320 -0.000 0.000 0.293 58 A C -1.084 176.484 177.584 -0.027 0.000 1.087 58 A CA -0.701 51.254 52.037 -0.137 0.000 0.692 58 A CB 1.414 20.001 19.000 -0.689 0.000 1.291 58 A HN 0.702 nan 8.150 nan 0.000 0.407 59 M N 2.030 121.760 119.600 0.216 0.000 2.393 59 M HA 0.432 4.912 4.480 -0.000 0.000 0.316 59 M C -0.944 175.637 176.300 0.468 0.000 1.087 59 M CA -0.602 54.913 55.300 0.357 0.000 0.937 59 M CB 1.507 34.358 32.600 0.417 0.000 1.668 59 M HN 1.008 nan 8.290 nan 0.000 0.438 60 D N 1.853 122.522 120.400 0.448 0.000 2.478 60 D HA 0.176 4.816 4.640 -0.000 0.000 0.274 60 D C 0.842 177.278 176.300 0.227 0.000 1.234 60 D CA 0.016 54.212 54.000 0.326 0.000 1.069 60 D CB 0.268 41.141 40.800 0.122 0.000 1.113 60 D HN 0.689 nan 8.370 nan 0.000 0.571 61 T N -4.005 110.654 114.554 0.175 0.000 3.160 61 T HA 0.020 4.370 4.350 -0.000 0.000 0.257 61 T C 0.245 175.036 174.700 0.153 0.000 1.147 61 T CA 0.427 62.624 62.100 0.161 0.000 1.064 61 T CB -0.255 68.716 68.868 0.171 0.000 0.949 61 T HN 0.407 nan 8.240 nan 0.000 0.526 62 D N 0.503 120.927 120.400 0.041 0.000 2.535 62 D HA 0.292 4.932 4.640 -0.000 0.000 0.229 62 D C 1.350 177.378 176.300 -0.453 0.000 1.238 62 D CA 0.308 54.246 54.000 -0.103 0.000 0.824 62 D CB 0.653 41.411 40.800 -0.070 0.000 1.045 62 D HN 0.525 nan 8.370 nan 0.000 0.500 63 G N 1.478 109.984 108.800 -0.491 0.000 2.157 63 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 63 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 63 G C 0.270 175.013 174.900 -0.261 0.000 0.979 63 G CA -0.281 44.393 45.100 -0.711 0.000 0.650 63 G HN 0.311 nan 8.290 nan 0.000 0.529 64 L N 1.007 122.173 121.223 -0.096 0.000 2.367 64 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 64 L C 1.121 178.091 176.870 0.166 0.000 1.129 64 L CA -0.616 54.234 54.840 0.017 0.000 0.839 64 L CB 0.875 42.943 42.059 0.015 0.000 1.133 64 L HN 0.081 nan 8.230 nan 0.000 0.453 65 L N 4.918 126.218 121.223 0.129 0.000 2.349 65 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 65 L C -0.584 176.413 176.870 0.213 0.000 1.115 65 L CA -0.308 54.620 54.840 0.147 0.000 0.820 65 L CB 0.566 42.661 42.059 0.060 0.000 1.135 65 L HN 0.542 nan 8.230 nan 0.000 0.445 66 Y N 0.460 120.802 120.300 0.071 0.000 2.625 66 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 66 Y C -0.135 175.812 175.900 0.077 0.000 1.123 66 Y CA -1.382 56.751 58.100 0.055 0.000 1.046 66 Y CB 1.316 39.807 38.460 0.052 0.000 1.299 66 Y HN 0.466 nan 8.280 nan 0.000 0.464 67 G N 1.310 110.160 108.800 0.083 0.000 2.327 67 G HA2 0.407 4.366 3.960 -0.000 0.000 0.302 67 G HA3 0.407 4.366 3.960 -0.000 0.000 0.302 67 G C -0.888 174.100 174.900 0.147 0.000 1.113 67 G CA -0.512 44.601 45.100 0.022 0.000 0.921 67 G HN 0.664 nan 8.290 nan 0.000 0.425 68 S N 1.597 117.326 115.700 0.049 0.000 2.537 68 S HA 0.170 4.640 4.470 -0.000 0.000 0.275 68 S C 1.217 175.947 174.600 0.216 0.000 1.272 68 S CA -0.508 57.819 58.200 0.212 0.000 1.050 68 S CB 1.283 64.559 63.200 0.127 0.000 0.961 68 S HN 0.644 nan 8.310 nan 0.000 0.496 69 Q N 1.534 121.446 119.800 0.188 0.000 2.424 69 Q HA 0.093 4.433 4.340 -0.000 0.000 0.204 69 Q C 0.237 176.327 176.000 0.149 0.000 0.933 69 Q CA 0.477 56.372 55.803 0.154 0.000 0.929 69 Q CB 0.380 29.180 28.738 0.104 0.000 1.037 69 Q HN 0.834 nan 8.270 nan 0.000 0.511 70 T N -1.425 113.189 114.554 0.100 0.000 2.900 70 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 70 T C -2.902 171.663 174.700 -0.224 0.000 1.044 70 T CA -2.368 59.720 62.100 -0.021 0.000 0.995 70 T CB 2.136 70.990 68.868 -0.023 0.000 1.072 70 T HN -0.212 nan 8.240 nan 0.000 0.473 71 P HA 0.231 nan 4.420 nan 0.000 0.271 71 P C -0.842 176.270 177.300 -0.313 0.000 1.226 71 P CA -0.126 62.503 63.100 -0.785 0.000 0.765 71 P CB 0.493 31.591 31.700 -1.002 0.000 0.835 72 N N 1.643 120.250 118.700 -0.155 0.000 3.316 72 N HA 0.091 4.831 4.740 -0.000 0.000 0.300 72 N C 0.682 176.198 175.510 0.009 0.000 1.567 72 N CA -0.772 52.250 53.050 -0.046 0.000 0.821 72 N CB 0.967 39.448 38.487 -0.010 0.000 1.748 72 N HN 0.311 nan 8.380 nan 0.000 0.603 73 E N -0.162 120.032 120.200 -0.010 0.000 2.338 73 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 73 E C 0.426 176.964 176.600 -0.102 0.000 1.007 73 E CA 1.197 57.568 56.400 -0.048 0.000 0.849 73 E CB -0.307 29.355 29.700 -0.064 0.000 0.774 73 E HN 0.572 nan 8.360 nan 0.000 0.506 74 E N -0.229 119.941 120.200 -0.051 0.000 2.476 74 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 74 E C 0.698 177.196 176.600 -0.171 0.000 1.064 74 E CA -0.015 56.348 56.400 -0.062 0.000 0.866 74 E CB 0.261 30.039 29.700 0.131 0.000 0.952 74 E HN 0.330 nan 8.360 nan 0.000 0.492 75 C N 0.792 120.009 119.300 -0.138 0.000 3.038 75 C HA 0.223 4.683 4.460 -0.000 0.000 0.279 75 C C 0.286 175.141 174.990 -0.225 0.000 1.276 75 C CA -0.528 58.477 59.018 -0.023 0.000 1.697 75 C CB -0.352 27.524 27.740 0.227 0.000 2.032 75 C HN 0.258 nan 8.230 nan 0.000 0.636 76 L N 1.338 122.248 121.223 -0.521 0.000 2.275 76 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 76 L C -0.684 175.769 176.870 -0.694 0.000 1.046 76 L CA -0.057 54.439 54.840 -0.573 0.000 0.805 76 L CB 0.146 41.946 42.059 -0.431 0.000 1.193 76 L HN 0.113 nan 8.230 nan 0.000 0.426 77 F N 3.562 123.459 119.950 -0.088 0.000 2.556 77 F HA 0.450 4.977 4.527 0.000 0.000 0.314 77 F C -0.084 175.735 175.800 0.031 0.000 1.106 77 F CA -0.733 57.282 58.000 0.025 0.000 0.911 77 F CB 1.552 40.632 39.000 0.133 0.000 1.190 77 F HN 0.108 nan 8.300 nan 0.000 0.448 78 L N 2.648 123.986 121.223 0.192 0.000 2.342 78 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 78 L C 0.260 177.195 176.870 0.109 0.000 1.095 78 L CA -0.161 54.742 54.840 0.105 0.000 0.843 78 L CB 0.483 42.568 42.059 0.044 0.000 1.201 78 L HN 0.659 nan 8.230 nan 0.000 0.445 79 E N 5.159 125.400 120.200 0.069 0.000 2.223 79 E HA 0.217 4.567 4.350 -0.000 0.000 0.282 79 E C -0.782 175.752 176.600 -0.110 0.000 1.046 79 E CA -0.680 55.637 56.400 -0.138 0.000 0.857 79 E CB 0.651 30.360 29.700 0.015 0.000 1.055 79 E HN 0.388 nan 8.360 nan 0.000 0.409 80 R N 4.721 125.119 120.500 -0.170 0.000 2.483 80 R HA 0.294 4.634 4.340 -0.000 0.000 0.303 80 R C -0.607 175.662 176.300 -0.051 0.000 0.987 80 R CA -0.836 55.238 56.100 -0.042 0.000 0.881 80 R CB 1.253 31.589 30.300 0.059 0.000 1.177 80 R HN 0.715 nan 8.270 nan 0.000 0.451 81 L N 3.447 124.652 121.223 -0.031 0.000 2.462 81 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 81 L C 0.303 177.149 176.870 -0.039 0.000 1.166 81 L CA 0.414 55.233 54.840 -0.036 0.000 0.880 81 L CB 0.556 42.584 42.059 -0.052 0.000 1.142 81 L HN 0.359 nan 8.230 nan 0.000 0.473 82 E N 2.689 122.874 120.200 -0.026 0.000 2.250 82 E HA 0.019 4.369 4.350 -0.000 0.000 0.265 82 E C 0.565 177.109 176.600 -0.094 0.000 1.033 82 E CA -0.327 56.058 56.400 -0.025 0.000 0.888 82 E CB 1.320 31.033 29.700 0.021 0.000 1.151 82 E HN 0.620 nan 8.360 nan 0.000 0.412 83 E N 0.939 121.097 120.200 -0.069 0.000 2.273 83 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 83 E C 0.654 177.219 176.600 -0.058 0.000 1.002 83 E CA 1.871 58.224 56.400 -0.078 0.000 0.828 83 E CB -0.051 29.623 29.700 -0.043 0.000 0.747 83 E HN 0.280 nan 8.360 nan 0.000 0.491 84 N N -1.037 117.658 118.700 -0.007 0.000 2.205 84 N HA 0.092 4.831 4.740 -0.000 0.000 0.201 84 N C -0.550 175.144 175.510 0.307 0.000 1.128 84 N CA 0.442 53.562 53.050 0.117 0.000 0.867 84 N CB 0.418 38.929 38.487 0.040 0.000 0.996 84 N HN 0.246 nan 8.380 nan 0.000 0.503 85 H N -3.202 115.970 119.070 0.170 0.000 3.628 85 H HA -0.211 4.345 4.556 -0.000 0.000 0.173 85 H C -0.701 174.741 175.328 0.190 0.000 0.941 85 H CA 0.558 56.702 56.048 0.161 0.000 1.224 85 H CB -1.619 28.210 29.762 0.110 0.000 0.992 85 H HN 0.301 nan 8.280 nan 0.000 0.383 86 Y N 1.421 121.790 120.300 0.115 0.000 2.300 86 Y HA 0.263 4.813 4.550 -0.000 0.000 0.328 86 Y C 1.302 177.248 175.900 0.077 0.000 1.270 86 Y CA -0.323 57.847 58.100 0.117 0.000 1.352 86 Y CB 0.686 39.194 38.460 0.081 0.000 1.286 86 Y HN 0.043 nan 8.280 nan 0.000 0.536 87 N N 0.365 119.200 118.700 0.225 0.000 2.417 87 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 87 N C -0.777 174.758 175.510 0.041 0.000 1.102 87 N CA -0.448 52.621 53.050 0.032 0.000 0.886 87 N CB 1.737 40.147 38.487 -0.128 0.000 1.203 87 N HN 0.608 nan 8.380 nan 0.000 0.496 88 T N -1.251 113.254 114.554 -0.082 0.000 2.929 88 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 88 T C -0.794 173.778 174.700 -0.213 0.000 1.014 88 T CA -0.446 61.676 62.100 0.036 0.000 1.051 88 T CB 0.572 69.525 68.868 0.142 0.000 1.028 88 T HN 0.302 nan 8.240 nan 0.000 0.485 89 Y N 1.801 122.286 120.300 0.307 0.000 2.447 89 Y HA 0.509 5.059 4.550 -0.000 0.000 0.325 89 Y C 0.024 176.094 175.900 0.283 0.000 0.976 89 Y CA -1.171 57.034 58.100 0.175 0.000 1.280 89 Y CB 1.107 39.472 38.460 -0.157 0.000 1.104 89 Y HN 0.789 nan 8.280 nan 0.000 0.486 90 I N 1.876 122.640 120.570 0.322 0.000 2.392 90 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 90 I C 0.304 176.612 176.117 0.319 0.000 0.985 90 I CA -0.379 60.998 61.300 0.128 0.000 1.221 90 I CB 1.178 38.956 38.000 -0.371 0.000 1.366 90 I HN 0.517 nan 8.210 nan 0.000 0.467 91 S N 6.198 122.091 115.700 0.321 0.000 2.737 91 S HA -0.084 4.386 4.470 -0.000 0.000 0.315 91 S C 1.242 175.777 174.600 -0.109 0.000 1.236 91 S CA 0.402 58.632 58.200 0.051 0.000 1.093 91 S CB 0.118 63.463 63.200 0.240 0.000 0.832 91 S HN 0.888 nan 8.310 nan 0.000 0.507 92 K N 4.656 124.916 120.400 -0.234 0.000 2.032 92 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 92 K C 2.101 178.556 176.600 -0.242 0.000 1.048 92 K CA 1.841 58.007 56.287 -0.201 0.000 0.927 92 K CB -0.234 32.139 32.500 -0.212 0.000 0.712 92 K HN 0.679 nan 8.250 nan 0.000 0.441 93 K N -0.189 120.013 120.400 -0.331 0.000 2.074 93 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 93 K C 0.894 177.135 176.600 -0.598 0.000 1.048 93 K CA 1.683 57.678 56.287 -0.486 0.000 0.926 93 K CB 0.016 32.128 32.500 -0.646 0.000 0.713 93 K HN 0.369 nan 8.250 nan 0.000 0.444 94 H N -1.186 117.774 119.070 -0.182 0.000 2.469 94 H HA 0.304 4.859 4.556 -0.000 0.000 0.286 94 H C 0.996 176.109 175.328 -0.358 0.000 1.106 94 H CA 0.395 56.234 56.048 -0.347 0.000 1.055 94 H CB 0.769 30.251 29.762 -0.467 0.000 1.618 94 H HN 0.295 nan 8.280 nan 0.000 0.559 95 A N 1.656 124.365 122.820 -0.185 0.000 1.902 95 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 95 A C 2.281 179.768 177.584 -0.162 0.000 1.181 95 A CA 1.576 53.514 52.037 -0.165 0.000 0.623 95 A CB -0.096 18.830 19.000 -0.123 0.000 0.818 95 A HN 0.417 nan 8.150 nan 0.000 0.443 96 E N 0.723 120.830 120.200 -0.157 0.000 2.401 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 96 E C 1.042 177.547 176.600 -0.158 0.000 1.023 96 E CA 1.361 57.687 56.400 -0.123 0.000 0.859 96 E CB -0.282 29.351 29.700 -0.112 0.000 0.780 96 E HN 0.668 nan 8.360 nan 0.000 0.523 97 K N 0.235 120.460 120.400 -0.292 0.000 2.358 97 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 97 K C -0.361 176.096 176.600 -0.238 0.000 1.030 97 K CA 0.123 56.171 56.287 -0.398 0.000 1.097 97 K CB 0.104 32.005 32.500 -0.999 0.000 0.862 97 K HN 0.077 nan 8.250 nan 0.000 0.534 98 N N 0.844 119.429 118.700 -0.191 0.000 2.714 98 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 98 N C -1.496 173.946 175.510 -0.113 0.000 1.024 98 N CA 0.145 53.064 53.050 -0.218 0.000 0.726 98 N CB -0.516 37.976 38.487 0.009 0.000 0.908 98 N HN 0.230 nan 8.380 nan 0.000 0.542 99 W N 1.340 122.470 121.300 -0.283 0.000 2.311 99 W HA 0.430 5.090 4.660 -0.000 0.000 0.317 99 W C 0.044 176.463 176.519 -0.167 0.000 1.065 99 W CA -0.727 56.553 57.345 -0.108 0.000 1.364 99 W CB -0.520 28.947 29.460 0.011 0.000 1.233 99 W HN 0.033 nan 8.180 nan 0.000 0.409 100 F N 1.525 121.636 119.950 0.267 0.000 2.377 100 F HA 0.374 4.901 4.527 -0.000 0.000 0.328 100 F C 0.744 176.661 175.800 0.195 0.000 1.094 100 F CA -1.072 57.052 58.000 0.207 0.000 1.093 100 F CB 0.493 39.564 39.000 0.118 0.000 1.214 100 F HN -0.261 nan 8.300 nan 0.000 0.518 101 V N 1.787 121.909 119.914 0.346 0.000 2.585 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.296 101 V C 0.490 176.811 176.094 0.378 0.000 1.035 101 V CA 0.055 62.457 62.300 0.170 0.000 1.084 101 V CB 0.228 31.940 31.823 -0.184 0.000 0.953 101 V HN 0.898 nan 8.190 nan 0.000 0.483 102 G N 4.474 113.459 108.800 0.307 0.000 2.753 102 G HA2 0.661 4.621 3.960 -0.000 0.000 0.297 102 G HA3 0.661 4.621 3.960 -0.000 0.000 0.297 102 G C -1.498 173.522 174.900 0.201 0.000 1.430 102 G CA -0.746 44.525 45.100 0.285 0.000 1.040 102 G HN 0.580 nan 8.290 nan 0.000 0.530 103 L N 1.251 122.547 121.223 0.123 0.000 2.334 103 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 103 L C 0.416 177.260 176.870 -0.044 0.000 1.013 103 L CA -1.078 53.775 54.840 0.020 0.000 0.816 103 L CB 2.151 44.214 42.059 0.006 0.000 1.278 103 L HN 0.339 nan 8.230 nan 0.000 0.431 104 K N 1.153 121.520 120.400 -0.055 0.000 2.107 104 K HA 0.253 4.573 4.320 -0.000 0.000 0.251 104 K C 0.521 177.097 176.600 -0.040 0.000 1.012 104 K CA -0.726 55.531 56.287 -0.051 0.000 0.920 104 K CB 1.123 33.593 32.500 -0.049 0.000 1.033 104 K HN 0.449 nan 8.250 nan 0.000 0.478 105 K N 1.131 121.522 120.400 -0.015 0.000 2.286 105 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 105 K C 1.208 177.866 176.600 0.097 0.000 1.045 105 K CA 1.608 57.913 56.287 0.029 0.000 0.935 105 K CB -0.129 32.373 32.500 0.003 0.000 0.737 105 K HN 0.534 nan 8.250 nan 0.000 0.460 106 N N -0.776 117.939 118.700 0.025 0.000 2.280 106 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 106 N C 0.989 176.394 175.510 -0.175 0.000 1.109 106 N CA 0.900 53.961 53.050 0.018 0.000 0.855 106 N CB 0.761 39.242 38.487 -0.010 0.000 0.974 106 N HN 0.195 nan 8.380 nan 0.000 0.482 107 G N -0.407 108.155 108.800 -0.397 0.000 2.194 107 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 107 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 107 G C 0.060 174.739 174.900 -0.367 0.000 0.987 107 G CA 0.293 44.876 45.100 -0.863 0.000 0.635 107 G HN 0.802 nan 8.290 nan 0.000 0.520 108 S N -0.010 115.572 115.700 -0.197 0.000 2.617 108 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 108 S C 1.112 175.669 174.600 -0.073 0.000 1.292 108 S CA -0.197 57.937 58.200 -0.109 0.000 1.010 108 S CB 1.353 64.510 63.200 -0.073 0.000 0.944 108 S HN 1.729 nan 8.310 nan 0.000 0.536 109 C N 1.089 120.365 119.300 -0.040 0.000 2.652 109 C HA 0.532 4.992 4.460 -0.000 0.000 0.412 109 C C 0.301 175.283 174.990 -0.014 0.000 1.294 109 C CA -0.998 58.014 59.018 -0.009 0.000 2.127 109 C CB -0.911 26.831 27.740 0.003 0.000 2.691 109 C HN 0.898 nan 8.230 nan 0.000 0.615 110 K N 1.598 122.000 120.400 0.004 0.000 2.143 110 K HA 0.353 4.673 4.320 -0.000 0.000 0.272 110 K C 0.182 176.757 176.600 -0.042 0.000 1.001 110 K CA -0.247 56.029 56.287 -0.017 0.000 0.915 110 K CB 0.756 33.259 32.500 0.005 0.000 1.047 110 K HN 0.717 nan 8.250 nan 0.000 0.458 111 R N 1.108 121.552 120.500 -0.092 0.000 2.442 111 R HA -0.002 4.338 4.340 -0.000 0.000 0.291 111 R C 1.443 177.589 176.300 -0.257 0.000 1.069 111 R CA 0.158 56.151 56.100 -0.178 0.000 1.022 111 R CB 0.512 30.683 30.300 -0.215 0.000 0.976 111 R HN 0.955 nan 8.270 nan 0.000 0.443 112 G N 5.394 113.972 108.800 -0.371 0.000 2.830 112 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.230 112 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.230 112 G C -0.734 173.729 174.900 -0.729 0.000 1.172 112 G CA 0.782 45.516 45.100 -0.609 0.000 0.764 112 G HN 0.561 nan 8.290 nan 0.000 0.640 113 P HA -0.032 nan 4.420 nan 0.000 0.231 113 P C 1.082 178.315 177.300 -0.112 0.000 1.158 113 P CA 0.792 63.710 63.100 -0.304 0.000 0.763 113 P CB 0.143 31.701 31.700 -0.237 0.000 0.805 114 R N -0.247 120.169 120.500 -0.140 0.000 2.432 114 R HA 0.150 4.490 4.340 -0.000 0.000 0.260 114 R C 0.896 177.157 176.300 -0.067 0.000 0.935 114 R CA 0.346 56.385 56.100 -0.102 0.000 1.080 114 R CB -0.292 29.948 30.300 -0.100 0.000 1.155 114 R HN 0.265 nan 8.270 nan 0.000 0.531 115 T N 0.007 114.576 114.554 0.024 0.000 2.907 115 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 115 T C -0.151 174.718 174.700 0.282 0.000 1.004 115 T CA -0.533 61.658 62.100 0.152 0.000 1.063 115 T CB 1.681 70.718 68.868 0.283 0.000 0.992 115 T HN 0.338 nan 8.240 nan 0.000 0.483 116 H N -0.423 118.699 119.070 0.087 0.000 3.017 116 H HA 0.297 4.853 4.556 -0.000 0.000 0.346 116 H C -1.530 173.700 175.328 -0.163 0.000 1.286 116 H CA -1.897 54.203 56.048 0.086 0.000 1.120 116 H CB -0.317 29.536 29.762 0.153 0.000 1.860 116 H HN 0.685 nan 8.280 nan 0.000 0.542 117 Y N 0.880 121.114 120.300 -0.110 0.000 2.916 117 Y HA 0.219 4.769 4.550 -0.000 0.000 0.344 117 Y C 1.830 177.497 175.900 -0.388 0.000 1.282 117 Y CA 2.477 60.408 58.100 -0.281 0.000 1.604 117 Y CB -0.054 38.344 38.460 -0.103 0.000 1.207 117 Y HN 1.070 nan 8.280 nan 0.000 0.561 118 G N 1.832 110.539 108.800 -0.154 0.000 2.255 118 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.196 118 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.196 118 G C -0.116 174.704 174.900 -0.133 0.000 0.998 118 G CA -0.650 44.359 45.100 -0.152 0.000 0.656 118 G HN 0.522 nan 8.290 nan 0.000 0.490 119 Q N 0.543 120.265 119.800 -0.130 0.000 2.286 119 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 119 Q C 1.063 176.986 176.000 -0.128 0.000 0.941 119 Q CA -0.326 55.435 55.803 -0.071 0.000 0.912 119 Q CB 1.241 29.977 28.738 -0.003 0.000 1.192 119 Q HN 0.225 nan 8.270 nan 0.000 0.410 120 K N 1.517 121.843 120.400 -0.123 0.000 2.360 120 K HA -0.186 4.134 4.320 -0.000 0.000 0.201 120 K C 1.637 178.117 176.600 -0.201 0.000 1.046 120 K CA 1.004 57.189 56.287 -0.171 0.000 0.945 120 K CB 0.001 32.409 32.500 -0.153 0.000 0.750 120 K HN 0.691 nan 8.250 nan 0.000 0.464 121 A N 1.721 124.450 122.820 -0.151 0.000 1.933 121 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 121 A C 1.945 179.414 177.584 -0.193 0.000 1.175 121 A CA 1.350 53.298 52.037 -0.148 0.000 0.628 121 A CB -0.544 18.419 19.000 -0.061 0.000 0.814 121 A HN 0.494 nan 8.150 nan 0.000 0.444 122 I N -3.094 117.390 120.570 -0.144 0.000 3.793 122 I HA 0.337 4.507 4.170 -0.000 0.000 0.315 122 I C -0.406 175.725 176.117 0.022 0.000 1.275 122 I CA -0.095 61.201 61.300 -0.007 0.000 1.214 122 I CB -0.074 37.814 38.000 -0.187 0.000 1.018 122 I HN 0.001 nan 8.210 nan 0.000 0.439 123 L N 1.957 123.046 121.223 -0.223 0.000 2.272 123 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 123 L C -1.202 175.630 176.870 -0.063 0.000 1.032 123 L CA -0.378 54.451 54.840 -0.019 0.000 0.810 123 L CB 1.170 43.175 42.059 -0.090 0.000 1.205 123 L HN 0.003 nan 8.230 nan 0.000 0.422 124 F N 3.751 123.921 119.950 0.367 0.000 2.529 124 F HA 0.424 4.951 4.527 -0.000 0.000 0.320 124 F C -0.270 175.604 175.800 0.123 0.000 1.118 124 F CA -0.715 57.456 58.000 0.284 0.000 0.915 124 F CB 1.970 41.144 39.000 0.289 0.000 1.161 124 F HN 0.202 nan 8.300 nan 0.000 0.445 125 L N 7.062 128.303 121.223 0.030 0.000 2.257 125 L HA 0.615 4.955 4.340 -0.000 0.000 0.290 125 L C -2.495 174.406 176.870 0.051 0.000 1.044 125 L CA -2.136 52.537 54.840 -0.277 0.000 0.810 125 L CB 0.670 42.275 42.059 -0.757 0.000 1.193 125 L HN 0.194 nan 8.230 nan 0.000 0.425 126 P HA 0.139 nan 4.420 nan 0.000 0.276 126 P C -1.214 176.126 177.300 0.067 0.000 1.243 126 P CA -0.262 62.905 63.100 0.112 0.000 0.768 126 P CB 1.042 32.821 31.700 0.131 0.000 0.856 127 L N 6.631 127.905 121.223 0.085 0.000 2.401 127 L HA 0.431 4.770 4.340 -0.000 0.000 0.263 127 L C -2.361 174.534 176.870 0.042 0.000 1.004 127 L CA -2.519 52.357 54.840 0.060 0.000 0.881 127 L CB 0.954 43.075 42.059 0.103 0.000 1.219 127 L HN 0.166 nan 8.230 nan 0.000 0.441 128 P HA 0.101 nan 4.420 nan 0.000 0.268 128 P C 0.033 177.334 177.300 0.001 0.000 1.204 128 P CA -0.130 62.979 63.100 0.015 0.000 0.768 128 P CB 0.765 32.474 31.700 0.015 0.000 0.842 129 V N 3.028 122.936 119.914 -0.010 0.000 3.051 129 V HA 0.011 4.131 4.120 -0.000 0.000 0.306 129 V C 1.116 177.197 176.094 -0.022 0.000 1.083 129 V CA -0.067 62.218 62.300 -0.024 0.000 1.104 129 V CB 0.303 32.103 31.823 -0.037 0.000 1.027 129 V HN 0.674 nan 8.190 nan 0.000 0.483 130 S N 0.000 115.683 115.700 -0.028 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 130 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517