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 2rd5_1_C DATA FIRST_RESID 5 DATA SEQUENCE DYIPDSKFYK VEAIVRPWRI QQVSSALLKI GIRGVTVSDV RGFGAQGGST DATA SEQUENCE ERHGGSEFSE DKFVAKVKME IVVKKDQVES VINTIIEGAR TGEIGDGKIF DATA SEQUENCE VLPVSDVIRV RTGERGEKAE KMTGD 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.164 176.300 -0.227 0.000 2.045 5 D CA 0.000 53.884 54.000 -0.193 0.000 0.868 5 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 6 Y N 1.100 121.366 120.300 -0.056 0.000 2.359 6 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 6 Y C 1.876 177.807 175.900 0.053 0.000 1.143 6 Y CA -0.114 57.960 58.100 -0.043 0.000 1.318 6 Y CB 0.782 39.121 38.460 -0.201 0.000 1.234 6 Y HN 0.449 nan 8.280 nan 0.000 0.522 7 I N 3.350 124.043 120.570 0.204 0.000 2.142 7 I HA -0.088 4.082 4.170 0.000 0.000 0.240 7 I C -1.209 174.989 176.117 0.135 0.000 1.078 7 I CA 0.240 61.618 61.300 0.129 0.000 1.343 7 I CB -0.470 37.583 38.000 0.088 0.000 1.046 7 I HN 0.540 nan 8.210 nan 0.000 0.405 8 P HA 0.202 nan 4.420 nan 0.000 0.286 8 P C -1.219 176.199 177.300 0.196 0.000 1.321 8 P CA -0.224 62.958 63.100 0.137 0.000 0.790 8 P CB 0.557 32.319 31.700 0.103 0.000 0.897 9 D N 1.569 122.057 120.400 0.146 0.000 2.382 9 D HA 0.380 5.020 4.640 0.000 0.000 0.245 9 D C -0.458 175.878 176.300 0.060 0.000 1.120 9 D CA 0.562 54.661 54.000 0.166 0.000 0.890 9 D CB 0.583 41.444 40.800 0.101 0.000 1.201 9 D HN 0.165 nan 8.370 nan 0.000 0.433 10 S N 2.009 117.729 115.700 0.034 0.000 2.547 10 S HA 0.218 4.688 4.470 0.000 0.000 0.270 10 S C 0.431 174.924 174.600 -0.179 0.000 1.150 10 S CA -0.773 57.303 58.200 -0.207 0.000 0.850 10 S CB 1.415 64.253 63.200 -0.603 0.000 1.118 10 S HN 0.471 nan 8.310 nan 0.000 0.461 11 K N 0.832 121.070 120.400 -0.270 0.000 2.062 11 K HA 0.122 4.442 4.320 0.000 0.000 0.205 11 K C -0.474 175.733 176.600 -0.655 0.000 1.051 11 K CA 1.318 57.307 56.287 -0.497 0.000 0.941 11 K CB 0.042 32.109 32.500 -0.723 0.000 0.719 11 K HN 0.530 nan 8.250 nan 0.000 0.440 12 F N -1.122 118.736 119.950 -0.153 0.000 2.538 12 F HA 0.395 4.922 4.527 0.000 0.000 0.325 12 F C -0.683 174.907 175.800 -0.349 0.000 1.066 12 F CA -1.024 56.906 58.000 -0.117 0.000 0.946 12 F CB 1.218 40.164 39.000 -0.089 0.000 1.199 12 F HN -0.193 nan 8.300 nan 0.000 0.473 13 Y N 0.243 120.615 120.300 0.121 0.000 2.492 13 Y HA 0.361 4.911 4.550 0.000 0.000 0.346 13 Y C -0.409 175.493 175.900 0.004 0.000 0.997 13 Y CA -1.341 56.759 58.100 0.000 0.000 1.025 13 Y CB 2.167 40.541 38.460 -0.143 0.000 1.263 13 Y HN 0.392 nan 8.280 nan 0.000 0.454 14 K N 2.425 122.902 120.400 0.129 0.000 2.227 14 K HA 0.589 4.909 4.320 0.000 0.000 0.280 14 K C -1.442 175.202 176.600 0.074 0.000 1.041 14 K CA -0.405 55.928 56.287 0.076 0.000 0.905 14 K CB 0.850 33.376 32.500 0.043 0.000 1.068 14 K HN 0.545 nan 8.250 nan 0.000 0.470 15 V N 4.507 124.448 119.914 0.045 0.000 2.364 15 V HA 0.181 4.301 4.120 0.000 0.000 0.272 15 V C -0.207 175.902 176.094 0.025 0.000 1.036 15 V CA -0.498 61.815 62.300 0.022 0.000 0.880 15 V CB 1.024 32.846 31.823 -0.002 0.000 0.991 15 V HN 0.807 nan 8.190 nan 0.000 0.460 16 E N 3.772 124.001 120.200 0.048 0.000 2.114 16 E HA 0.685 5.035 4.350 0.000 0.000 0.266 16 E C -0.567 176.019 176.600 -0.023 0.000 0.896 16 E CA -0.501 55.937 56.400 0.063 0.000 0.750 16 E CB 1.346 31.155 29.700 0.181 0.000 1.121 16 E HN 0.820 nan 8.360 nan 0.000 0.413 17 A N 5.993 128.778 122.820 -0.058 0.000 2.319 17 A HA 0.468 4.788 4.320 0.000 0.000 0.310 17 A C -0.763 176.753 177.584 -0.113 0.000 1.152 17 A CA -0.743 51.216 52.037 -0.129 0.000 0.783 17 A CB 0.630 19.566 19.000 -0.107 0.000 1.184 17 A HN 0.578 nan 8.150 nan 0.000 0.474 18 I N 4.595 125.073 120.570 -0.153 0.000 2.297 18 I HA 0.423 4.593 4.170 0.000 0.000 0.291 18 I C 0.272 176.304 176.117 -0.143 0.000 1.033 18 I CA -0.180 61.050 61.300 -0.117 0.000 1.253 18 I CB 0.251 38.201 38.000 -0.083 0.000 1.396 18 I HN 0.515 nan 8.210 nan 0.000 0.476 19 V N 4.427 124.250 119.914 -0.151 0.000 3.156 19 V HA 0.633 4.753 4.120 0.000 0.000 0.311 19 V C 0.120 176.053 176.094 -0.269 0.000 1.208 19 V CA -1.436 60.756 62.300 -0.180 0.000 1.063 19 V CB 1.792 33.522 31.823 -0.155 0.000 1.098 19 V HN 0.638 nan 8.190 nan 0.000 0.452 20 R N 1.108 121.390 120.500 -0.363 0.000 2.590 20 R HA 0.272 4.612 4.340 0.000 0.000 0.274 20 R C -1.849 173.977 176.300 -0.790 0.000 1.061 20 R CA -0.813 54.856 56.100 -0.719 0.000 1.081 20 R CB 0.362 30.121 30.300 -0.901 0.000 0.984 20 R HN 0.575 nan 8.270 nan 0.000 0.448 21 P HA -0.157 nan 4.420 nan 0.000 0.218 21 P C 0.188 177.333 177.300 -0.258 0.000 1.148 21 P CA 1.191 64.025 63.100 -0.443 0.000 0.822 21 P CB 0.057 31.612 31.700 -0.242 0.000 0.784 22 W N -2.155 119.160 121.300 0.025 0.000 3.256 22 W HA 0.279 4.939 4.660 0.000 0.000 0.269 22 W C 1.325 177.850 176.519 0.010 0.000 1.310 22 W CA -0.117 57.238 57.345 0.016 0.000 1.673 22 W CB -0.883 28.587 29.460 0.016 0.000 1.115 22 W HN -0.267 nan 8.180 nan 0.000 0.686 23 R N 0.830 121.323 120.500 -0.012 0.000 2.334 23 R HA 0.116 4.456 4.340 0.000 0.000 0.216 23 R C 1.541 177.839 176.300 -0.004 0.000 0.905 23 R CA 0.033 56.149 56.100 0.027 0.000 1.064 23 R CB -0.239 30.052 30.300 -0.014 0.000 1.046 23 R HN 0.282 nan 8.270 nan 0.000 0.508 24 I N 1.054 121.610 120.570 -0.022 0.000 2.179 24 I HA -0.281 3.889 4.170 0.000 0.000 0.242 24 I C 2.509 178.626 176.117 -0.000 0.000 1.088 24 I CA 1.403 62.688 61.300 -0.024 0.000 1.357 24 I CB -0.925 37.055 38.000 -0.033 0.000 1.051 24 I HN 0.254 nan 8.210 nan 0.000 0.409 25 Q N 0.690 120.502 119.800 0.019 0.000 2.061 25 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 25 Q C 2.306 178.318 176.000 0.019 0.000 0.984 25 Q CA 2.131 57.947 55.803 0.022 0.000 0.846 25 Q CB -0.125 28.633 28.738 0.034 0.000 0.902 25 Q HN 0.545 nan 8.270 nan 0.000 0.421 26 Q N -0.449 119.367 119.800 0.026 0.000 2.079 26 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 26 Q C 2.090 178.098 176.000 0.013 0.000 0.974 26 Q CA 1.585 57.403 55.803 0.024 0.000 0.840 26 Q CB 0.154 28.914 28.738 0.037 0.000 0.898 26 Q HN 0.333 nan 8.270 nan 0.000 0.430 27 V N 0.399 120.316 119.914 0.006 0.000 2.307 27 V HA -0.235 3.885 4.120 0.000 0.000 0.245 27 V C 2.301 178.393 176.094 -0.003 0.000 1.045 27 V CA 1.935 64.233 62.300 -0.004 0.000 1.024 27 V CB -0.519 31.294 31.823 -0.017 0.000 0.651 27 V HN 0.334 nan 8.190 nan 0.000 0.449 28 S N -0.210 115.488 115.700 -0.003 0.000 2.368 28 S HA -0.235 4.235 4.470 0.000 0.000 0.225 28 S C 2.229 176.831 174.600 0.002 0.000 1.030 28 S CA 1.802 60.001 58.200 -0.002 0.000 0.999 28 S CB -0.455 62.744 63.200 -0.002 0.000 0.844 28 S HN 0.616 nan 8.310 nan 0.000 0.459 29 S N 1.616 117.319 115.700 0.005 0.000 2.356 29 S HA -0.095 4.375 4.470 0.000 0.000 0.223 29 S C 2.050 176.654 174.600 0.007 0.000 1.032 29 S CA 1.285 59.489 58.200 0.007 0.000 1.005 29 S CB -0.506 62.700 63.200 0.010 0.000 0.867 29 S HN 0.532 nan 8.310 nan 0.000 0.449 30 A N 1.099 123.923 122.820 0.006 0.000 1.930 30 A HA 0.099 4.419 4.320 0.000 0.000 0.217 30 A C 2.087 179.674 177.584 0.005 0.000 1.175 30 A CA 1.193 53.234 52.037 0.006 0.000 0.627 30 A CB -0.704 18.299 19.000 0.006 0.000 0.815 30 A HN 0.513 nan 8.150 nan 0.000 0.443 31 L N -0.927 120.298 121.223 0.003 0.000 2.046 31 L HA -0.116 4.224 4.340 0.000 0.000 0.208 31 L C 2.388 179.261 176.870 0.005 0.000 1.077 31 L CA 1.647 56.489 54.840 0.003 0.000 0.747 31 L CB -1.072 40.987 42.059 0.000 0.000 0.896 31 L HN 0.448 nan 8.230 nan 0.000 0.432 32 L N -0.675 120.550 121.223 0.005 0.000 2.083 32 L HA -0.201 4.139 4.340 0.000 0.000 0.209 32 L C 2.445 179.319 176.870 0.007 0.000 1.083 32 L CA 1.603 56.446 54.840 0.006 0.000 0.752 32 L CB -0.399 41.663 42.059 0.005 0.000 0.899 32 L HN 0.181 nan 8.230 nan 0.000 0.433 33 K N -0.125 120.279 120.400 0.007 0.000 2.147 33 K HA -0.097 4.223 4.320 0.000 0.000 0.205 33 K C 1.651 178.256 176.600 0.008 0.000 1.049 33 K CA 1.847 58.138 56.287 0.007 0.000 0.936 33 K CB -0.336 32.168 32.500 0.007 0.000 0.722 33 K HN 0.560 nan 8.250 nan 0.000 0.446 34 I N -3.050 117.525 120.570 0.008 0.000 3.806 34 I HA 0.301 4.471 4.170 0.000 0.000 0.321 34 I C 0.622 176.747 176.117 0.012 0.000 1.315 34 I CA 0.128 61.434 61.300 0.010 0.000 1.148 34 I CB 0.192 38.198 38.000 0.010 0.000 1.028 34 I HN 0.156 nan 8.210 nan 0.000 0.415 35 G N 1.800 110.607 108.800 0.011 0.000 2.141 35 G HA2 -0.180 3.780 3.960 0.000 0.000 0.242 35 G HA3 -0.180 3.780 3.960 0.000 0.000 0.242 35 G C -0.034 174.875 174.900 0.015 0.000 0.982 35 G CA -0.167 44.941 45.100 0.013 0.000 0.662 35 G HN 0.332 nan 8.290 nan 0.000 0.527 36 I N 0.856 121.434 120.570 0.013 0.000 2.301 36 I HA 0.355 4.525 4.170 0.000 0.000 0.292 36 I C 1.322 177.444 176.117 0.008 0.000 1.046 36 I CA -0.086 61.222 61.300 0.013 0.000 1.282 36 I CB 0.814 38.821 38.000 0.012 0.000 1.409 36 I HN 0.179 nan 8.210 nan 0.000 0.484 37 R N 3.493 123.997 120.500 0.008 0.000 2.476 37 R HA 0.276 4.616 4.340 0.000 0.000 0.276 37 R C 0.715 177.014 176.300 -0.001 0.000 0.941 37 R CA -0.134 55.968 56.100 0.003 0.000 1.088 37 R CB 1.194 31.497 30.300 0.004 0.000 1.216 37 R HN 0.683 nan 8.270 nan 0.000 0.533 38 G N 0.906 109.704 108.800 -0.002 0.000 2.675 38 G HA2 0.513 4.473 3.960 0.000 0.000 0.297 38 G HA3 0.513 4.473 3.960 0.000 0.000 0.297 38 G C -1.038 173.857 174.900 -0.009 0.000 1.399 38 G CA -0.182 44.913 45.100 -0.009 0.000 0.981 38 G HN -0.080 nan 8.290 nan 0.000 0.519 39 V N 1.689 121.597 119.914 -0.010 0.000 2.733 39 V HA 0.635 4.755 4.120 0.000 0.000 0.306 39 V C -0.264 175.821 176.094 -0.014 0.000 1.084 39 V CA -0.690 61.603 62.300 -0.011 0.000 0.905 39 V CB 2.337 34.155 31.823 -0.009 0.000 1.010 39 V HN 0.734 nan 8.190 nan 0.000 0.424 40 T N 4.037 118.581 114.554 -0.015 0.000 2.824 40 T HA 0.714 5.064 4.350 0.000 0.000 0.282 40 T C -0.476 174.213 174.700 -0.018 0.000 0.993 40 T CA -0.506 61.583 62.100 -0.017 0.000 0.967 40 T CB 1.675 70.532 68.868 -0.018 0.000 0.960 40 T HN 0.815 nan 8.240 nan 0.000 0.441 41 V N 0.536 120.438 119.914 -0.020 0.000 2.914 41 V HA 1.033 5.153 4.120 0.000 0.000 0.314 41 V C -0.529 175.550 176.094 -0.025 0.000 1.084 41 V CA -0.965 61.320 62.300 -0.025 0.000 0.963 41 V CB 1.960 33.767 31.823 -0.027 0.000 1.025 41 V HN 1.012 nan 8.190 nan 0.000 0.432 42 S N 0.733 116.415 115.700 -0.030 0.000 2.550 42 S HA 0.564 5.034 4.470 0.000 0.000 0.270 42 S C -1.445 173.132 174.600 -0.038 0.000 1.145 42 S CA -0.872 57.310 58.200 -0.030 0.000 0.852 42 S CB 1.849 65.032 63.200 -0.027 0.000 1.119 42 S HN 0.820 nan 8.310 nan 0.000 0.465 43 D N 1.616 121.995 120.400 -0.036 0.000 2.351 43 D HA 0.505 5.145 4.640 0.000 0.000 0.251 43 D C 0.398 176.667 176.300 -0.051 0.000 1.137 43 D CA 0.032 54.006 54.000 -0.044 0.000 0.879 43 D CB 1.575 42.356 40.800 -0.032 0.000 1.181 43 D HN 0.680 nan 8.370 nan 0.000 0.448 44 V N 0.048 119.924 119.914 -0.062 0.000 3.167 44 V HA 0.713 4.833 4.120 0.000 0.000 0.310 44 V C -0.560 175.491 176.094 -0.073 0.000 1.207 44 V CA -1.142 61.119 62.300 -0.065 0.000 1.059 44 V CB 2.407 34.199 31.823 -0.051 0.000 1.079 44 V HN 0.378 nan 8.190 nan 0.000 0.446 45 R N -0.087 120.371 120.500 -0.070 0.000 2.750 45 R HA 0.879 5.219 4.340 0.000 0.000 0.281 45 R C -0.312 176.061 176.300 0.122 0.000 0.972 45 R CA -0.221 55.868 56.100 -0.018 0.000 0.912 45 R CB 2.310 32.561 30.300 -0.082 0.000 1.187 45 R HN 1.325 nan 8.270 nan 0.000 0.464 46 G N 1.153 110.096 108.800 0.239 0.000 2.660 46 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 46 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 46 G C -1.687 173.302 174.900 0.148 0.000 1.432 46 G CA -0.767 44.469 45.100 0.227 0.000 0.807 46 G HN 0.425 nan 8.290 nan 0.000 0.485 47 F N -0.976 118.939 119.950 -0.058 0.000 2.565 47 F HA 0.828 5.355 4.527 0.000 0.000 0.313 47 F C 0.107 175.873 175.800 -0.057 0.000 1.091 47 F CA -1.596 56.325 58.000 -0.132 0.000 0.915 47 F CB 2.376 41.206 39.000 -0.283 0.000 1.208 47 F HN 0.723 nan 8.300 nan 0.000 0.453 48 G N 1.698 110.596 108.800 0.164 0.000 3.378 48 G HA2 0.596 4.556 3.960 0.000 0.000 0.332 48 G HA3 0.596 4.556 3.960 0.000 0.000 0.332 48 G C -1.213 173.774 174.900 0.146 0.000 1.490 48 G CA -0.610 44.560 45.100 0.118 0.000 1.068 48 G HN 1.050 nan 8.290 nan 0.000 0.492 49 A N 2.807 125.748 122.820 0.201 0.000 2.582 49 A HA 0.552 4.872 4.320 0.000 0.000 0.336 49 A C 0.484 178.117 177.584 0.082 0.000 1.445 49 A CA -0.489 51.620 52.037 0.120 0.000 0.997 49 A CB 0.256 19.299 19.000 0.072 0.000 1.148 49 A HN 0.596 nan 8.150 nan 0.000 0.514 50 Q N 1.394 121.231 119.800 0.063 0.000 2.304 50 Q HA 0.333 4.673 4.340 0.000 0.000 0.260 50 Q C 1.493 177.513 176.000 0.033 0.000 0.965 50 Q CA 0.600 56.430 55.803 0.046 0.000 0.898 50 Q CB 1.237 29.998 28.738 0.040 0.000 1.196 50 Q HN 1.002 nan 8.270 nan 0.000 0.402 51 G N 3.251 112.067 108.800 0.027 0.000 3.152 51 G HA2 -0.375 3.585 3.960 0.000 0.000 0.407 51 G HA3 -0.375 3.585 3.960 0.000 0.000 0.407 51 G C 0.624 175.531 174.900 0.012 0.000 0.933 51 G CA 0.454 45.564 45.100 0.017 0.000 0.773 51 G HN 0.805 nan 8.290 nan 0.000 1.074 52 G N 0.120 108.928 108.800 0.012 0.000 3.882 52 G HA2 0.511 4.471 3.960 0.000 0.000 0.283 52 G HA3 0.511 4.471 3.960 0.000 0.000 0.283 52 G C 0.359 175.268 174.900 0.015 0.000 1.283 52 G CA 1.155 46.260 45.100 0.009 0.000 1.402 52 G HN 1.347 nan 8.290 nan 0.000 0.618 53 S N -0.488 115.225 115.700 0.021 0.000 2.549 53 S HA 0.779 5.249 4.470 0.000 0.000 0.297 53 S C -0.324 174.301 174.600 0.041 0.000 1.115 53 S CA -0.496 57.724 58.200 0.033 0.000 1.059 53 S CB 2.363 65.587 63.200 0.040 0.000 1.046 53 S HN -0.030 nan 8.310 nan 0.000 0.506 54 T N 2.237 116.822 114.554 0.051 0.000 2.848 54 T HA 0.469 4.819 4.350 0.000 0.000 0.285 54 T C -0.990 173.771 174.700 0.101 0.000 0.995 54 T CA -0.581 61.561 62.100 0.070 0.000 0.970 54 T CB 1.510 70.407 68.868 0.048 0.000 0.976 54 T HN 0.804 nan 8.240 nan 0.000 0.441 55 E N 2.082 122.375 120.200 0.155 0.000 2.202 55 E HA 0.453 4.803 4.350 0.000 0.000 0.272 55 E C -0.661 176.108 176.600 0.281 0.000 0.951 55 E CA -0.925 55.588 56.400 0.189 0.000 0.813 55 E CB 1.037 30.846 29.700 0.182 0.000 1.151 55 E HN 0.414 nan 8.360 nan 0.000 0.398 56 R N 2.468 123.121 120.500 0.255 0.000 2.387 56 R HA 0.340 4.680 4.340 0.000 0.000 0.314 56 R C -0.988 175.531 176.300 0.365 0.000 0.958 56 R CA -0.742 55.533 56.100 0.292 0.000 0.846 56 R CB 1.272 31.676 30.300 0.173 0.000 1.147 56 R HN 0.521 nan 8.270 nan 0.000 0.447 57 H N -0.194 119.085 119.070 0.349 0.000 2.947 57 H HA 0.276 4.832 4.556 0.000 0.000 0.354 57 H C 0.528 176.045 175.328 0.314 0.000 1.085 57 H CA 0.561 56.775 56.048 0.276 0.000 1.253 57 H CB 1.799 31.575 29.762 0.024 0.000 1.757 57 H HN 0.802 nan 8.280 nan 0.000 0.523 58 G N 2.646 111.233 108.800 -0.356 0.000 2.321 58 G HA2 -0.090 3.870 3.960 0.000 0.000 0.287 58 G HA3 -0.090 3.870 3.960 0.000 0.000 0.287 58 G C 1.198 176.090 174.900 -0.012 0.000 1.018 58 G CA 1.250 46.229 45.100 -0.201 0.000 0.855 58 G HN 1.943 nan 8.290 nan 0.000 0.507 59 G N -2.502 106.303 108.800 0.008 0.000 2.205 59 G HA2 -0.088 3.872 3.960 0.000 0.000 0.261 59 G HA3 -0.088 3.872 3.960 0.000 0.000 0.261 59 G C 0.542 175.482 174.900 0.067 0.000 0.980 59 G CA 0.897 46.013 45.100 0.027 0.000 0.632 59 G HN 1.788 nan 8.290 nan 0.000 0.533 60 S N 0.104 115.892 115.700 0.148 0.000 2.681 60 S HA 0.619 5.089 4.470 0.000 0.000 0.299 60 S C -0.196 174.450 174.600 0.077 0.000 1.113 60 S CA -0.751 57.484 58.200 0.057 0.000 1.013 60 S CB 1.907 65.080 63.200 -0.046 0.000 1.076 60 S HN 0.403 nan 8.310 nan 0.000 0.534 61 E N 0.568 120.688 120.200 -0.134 0.000 2.249 61 E HA 0.398 4.748 4.350 0.000 0.000 0.280 61 E C -1.490 174.912 176.600 -0.329 0.000 1.016 61 E CA -0.119 56.236 56.400 -0.074 0.000 0.830 61 E CB 0.836 30.501 29.700 -0.058 0.000 1.081 61 E HN 0.363 nan 8.360 nan 0.000 0.395 62 F N 1.396 121.376 119.950 0.050 0.000 2.507 62 F HA 0.263 4.790 4.527 0.000 0.000 0.328 62 F C 0.230 176.030 175.800 0.000 0.000 1.136 62 F CA -0.586 57.432 58.000 0.030 0.000 0.930 62 F CB 1.802 40.836 39.000 0.057 0.000 1.166 62 F HN 0.323 nan 8.300 nan 0.000 0.436 63 S N 1.828 117.576 115.700 0.079 0.000 2.627 63 S HA 0.783 5.253 4.470 0.000 0.000 0.283 63 S C -0.390 174.162 174.600 -0.081 0.000 1.127 63 S CA -0.695 57.514 58.200 0.015 0.000 0.863 63 S CB 2.593 65.790 63.200 -0.006 0.000 1.121 63 S HN 0.629 nan 8.310 nan 0.000 0.479 64 E N 1.023 121.149 120.200 -0.125 0.000 3.229 64 E HA -0.234 4.116 4.350 0.000 0.000 0.354 64 E C -0.347 175.879 176.600 -0.624 0.000 1.487 64 E CA 1.785 58.026 56.400 -0.264 0.000 1.617 64 E CB -1.547 28.027 29.700 -0.210 0.000 1.768 64 E HN 1.014 nan 8.360 nan 0.000 0.497 65 D N 1.846 121.780 120.400 -0.777 0.000 2.561 65 D HA 0.147 4.787 4.640 0.000 0.000 0.232 65 D C 0.132 175.940 176.300 -0.820 0.000 1.198 65 D CA 0.102 53.247 54.000 -1.424 0.000 0.826 65 D CB -0.272 39.919 40.800 -1.014 0.000 0.992 65 D HN 0.117 nan 8.370 nan 0.000 0.490 66 K N 0.623 120.772 120.400 -0.419 0.000 2.276 66 K HA 0.216 4.536 4.320 0.000 0.000 0.285 66 K C -0.669 175.969 176.600 0.062 0.000 1.062 66 K CA -0.645 55.613 56.287 -0.048 0.000 0.918 66 K CB 0.442 33.023 32.500 0.134 0.000 1.055 66 K HN -0.170 nan 8.250 nan 0.000 0.477 67 F N 3.011 123.097 119.950 0.226 0.000 2.471 67 F HA 0.162 4.689 4.527 0.000 0.000 0.353 67 F C 0.263 176.020 175.800 -0.072 0.000 1.113 67 F CA -0.226 57.866 58.000 0.154 0.000 1.262 67 F CB 0.989 40.067 39.000 0.130 0.000 1.146 67 F HN 0.085 nan 8.300 nan 0.000 0.578 68 V N 2.599 122.493 119.914 -0.034 0.000 2.656 68 V HA 0.623 4.743 4.120 0.000 0.000 0.307 68 V C -0.116 175.766 176.094 -0.353 0.000 1.051 68 V CA -1.520 60.492 62.300 -0.480 0.000 0.893 68 V CB 1.519 32.993 31.823 -0.581 0.000 0.999 68 V HN 0.936 nan 8.190 nan 0.000 0.426 69 A N 5.027 127.541 122.820 -0.510 0.000 2.546 69 A HA 0.533 4.853 4.320 0.000 0.000 0.243 69 A C 0.140 177.542 177.584 -0.303 0.000 1.063 69 A CA 0.324 52.176 52.037 -0.309 0.000 0.757 69 A CB 0.013 18.897 19.000 -0.193 0.000 0.991 69 A HN 0.704 nan 8.150 nan 0.000 0.503 70 K N 1.039 121.319 120.400 -0.199 0.000 2.495 70 K HA 0.654 4.974 4.320 0.000 0.000 0.268 70 K C -1.476 175.030 176.600 -0.156 0.000 1.008 70 K CA -0.697 55.467 56.287 -0.206 0.000 0.882 70 K CB 2.011 34.415 32.500 -0.161 0.000 1.443 70 K HN 0.374 nan 8.250 nan 0.000 0.447 71 V N 1.237 121.054 119.914 -0.163 0.000 2.604 71 V HA 0.355 4.475 4.120 0.000 0.000 0.305 71 V C -0.334 175.704 176.094 -0.094 0.000 1.043 71 V CA -0.899 61.332 62.300 -0.114 0.000 0.888 71 V CB 1.905 33.659 31.823 -0.114 0.000 0.995 71 V HN 0.623 nan 8.190 nan 0.000 0.429 72 K N 5.339 125.702 120.400 -0.063 0.000 2.240 72 K HA 0.640 4.960 4.320 0.000 0.000 0.271 72 K C -0.701 175.877 176.600 -0.037 0.000 1.018 72 K CA -0.440 55.822 56.287 -0.043 0.000 0.874 72 K CB 0.853 33.342 32.500 -0.018 0.000 1.098 72 K HN 0.678 nan 8.250 nan 0.000 0.458 73 M N 3.352 122.929 119.600 -0.040 0.000 2.264 73 M HA 0.277 4.757 4.480 0.000 0.000 0.352 73 M C -0.707 175.584 176.300 -0.016 0.000 1.173 73 M CA -0.302 54.979 55.300 -0.031 0.000 1.075 73 M CB 1.697 34.274 32.600 -0.038 0.000 1.621 73 M HN 0.482 nan 8.290 nan 0.000 0.457 74 E N 3.381 123.575 120.200 -0.010 0.000 2.191 74 E HA 0.573 4.923 4.350 0.000 0.000 0.263 74 E C -1.457 175.142 176.600 -0.003 0.000 0.881 74 E CA -0.498 55.901 56.400 -0.000 0.000 0.757 74 E CB 2.236 31.936 29.700 -0.000 0.000 1.147 74 E HN 0.483 nan 8.360 nan 0.000 0.414 75 I N 2.745 123.317 120.570 0.004 0.000 2.468 75 I HA 0.195 4.365 4.170 0.000 0.000 0.284 75 I C -0.819 175.311 176.117 0.020 0.000 1.038 75 I CA -0.723 60.581 61.300 0.007 0.000 1.083 75 I CB 1.829 39.832 38.000 0.006 0.000 1.223 75 I HN 0.229 nan 8.210 nan 0.000 0.443 76 V N 7.188 127.110 119.914 0.014 0.000 2.383 76 V HA 0.680 4.800 4.120 0.000 0.000 0.275 76 V C 0.059 176.189 176.094 0.061 0.000 1.036 76 V CA -0.502 61.816 62.300 0.030 0.000 0.889 76 V CB 1.409 33.218 31.823 -0.022 0.000 0.985 76 V HN 0.549 nan 8.190 nan 0.000 0.459 77 V N 2.153 122.146 119.914 0.132 0.000 3.181 77 V HA 0.643 4.763 4.120 0.000 0.000 0.308 77 V C -0.318 175.950 176.094 0.290 0.000 1.214 77 V CA -1.418 60.986 62.300 0.173 0.000 1.053 77 V CB 1.954 33.840 31.823 0.106 0.000 1.069 77 V HN 0.650 nan 8.190 nan 0.000 0.441 78 K N 0.720 121.278 120.400 0.263 0.000 2.380 78 K HA 0.136 4.456 4.320 0.000 0.000 0.267 78 K C 1.075 177.749 176.600 0.124 0.000 0.990 78 K CA 0.087 56.466 56.287 0.153 0.000 0.946 78 K CB 0.640 33.182 32.500 0.071 0.000 0.937 78 K HN 0.815 nan 8.250 nan 0.000 0.491 79 K N 1.722 122.184 120.400 0.105 0.000 2.052 79 K HA -0.258 4.062 4.320 0.000 0.000 0.215 79 K C 1.195 177.839 176.600 0.073 0.000 1.053 79 K CA 2.546 58.923 56.287 0.150 0.000 0.934 79 K CB -0.119 32.480 32.500 0.164 0.000 0.717 79 K HN 0.671 nan 8.250 nan 0.000 0.450 80 D N -0.443 119.989 120.400 0.053 0.000 2.371 80 D HA -0.138 4.502 4.640 0.000 0.000 0.221 80 D C 1.264 177.588 176.300 0.041 0.000 0.986 80 D CA 0.937 54.963 54.000 0.042 0.000 0.899 80 D CB -0.139 40.677 40.800 0.027 0.000 0.902 80 D HN 0.386 nan 8.370 nan 0.000 0.530 81 Q N -0.154 119.675 119.800 0.047 0.000 2.392 81 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 81 Q C 1.878 177.898 176.000 0.033 0.000 0.917 81 Q CA -0.081 55.747 55.803 0.042 0.000 0.939 81 Q CB 0.618 29.388 28.738 0.053 0.000 1.063 81 Q HN 0.175 nan 8.270 nan 0.000 0.516 82 V N 1.158 121.087 119.914 0.025 0.000 2.295 82 V HA -0.254 3.866 4.120 0.000 0.000 0.246 82 V C 2.130 178.234 176.094 0.018 0.000 1.049 82 V CA 1.701 63.995 62.300 -0.009 0.000 1.024 82 V CB -0.307 31.437 31.823 -0.132 0.000 0.648 82 V HN 0.330 nan 8.190 nan 0.000 0.447 83 E N 0.234 120.462 120.200 0.047 0.000 2.085 83 E HA -0.187 4.163 4.350 0.000 0.000 0.194 83 E C 2.500 179.113 176.600 0.022 0.000 0.994 83 E CA 1.704 58.130 56.400 0.042 0.000 0.801 83 E CB -0.441 29.280 29.700 0.037 0.000 0.743 83 E HN 0.565 nan 8.360 nan 0.000 0.453 84 S N 0.264 115.975 115.700 0.019 0.000 2.356 84 S HA -0.122 4.348 4.470 0.000 0.000 0.223 84 S C 2.237 176.842 174.600 0.009 0.000 1.032 84 S CA 1.166 59.374 58.200 0.013 0.000 1.005 84 S CB -0.207 63.002 63.200 0.016 0.000 0.867 84 S HN 0.065 nan 8.310 nan 0.000 0.449 85 V N 2.077 121.997 119.914 0.009 0.000 2.261 85 V HA -0.181 3.939 4.120 0.000 0.000 0.246 85 V C 2.081 178.172 176.094 -0.005 0.000 1.047 85 V CA 1.641 63.942 62.300 0.003 0.000 1.015 85 V CB -0.698 31.127 31.823 0.004 0.000 0.642 85 V HN 0.428 nan 8.190 nan 0.000 0.446 86 I N 0.553 121.120 120.570 -0.005 0.000 2.118 86 I HA -0.332 3.838 4.170 0.000 0.000 0.241 86 I C 2.255 178.365 176.117 -0.011 0.000 1.070 86 I CA 2.388 63.681 61.300 -0.011 0.000 1.327 86 I CB -0.634 37.367 38.000 0.002 0.000 1.034 86 I HN 0.407 nan 8.210 nan 0.000 0.405 87 N N -0.404 118.295 118.700 -0.003 0.000 2.166 87 N HA -0.148 4.592 4.740 0.000 0.000 0.186 87 N C 1.643 177.150 175.510 -0.005 0.000 1.019 87 N CA 1.688 54.736 53.050 -0.003 0.000 0.856 87 N CB -0.062 38.426 38.487 0.001 0.000 0.993 87 N HN 0.320 nan 8.380 nan 0.000 0.426 88 T N 0.950 115.502 114.554 -0.004 0.000 2.821 88 T HA -0.009 4.341 4.350 0.000 0.000 0.267 88 T C 1.919 176.614 174.700 -0.009 0.000 1.046 88 T CA 0.701 62.799 62.100 -0.004 0.000 1.139 88 T CB -0.132 68.735 68.868 -0.001 0.000 0.871 88 T HN 0.185 nan 8.240 nan 0.000 0.454 89 I N 0.603 121.163 120.570 -0.016 0.000 2.179 89 I HA -0.122 4.048 4.170 0.000 0.000 0.242 89 I C 2.274 178.375 176.117 -0.027 0.000 1.088 89 I CA 1.278 62.562 61.300 -0.026 0.000 1.357 89 I CB -0.414 37.563 38.000 -0.040 0.000 1.051 89 I HN 0.194 nan 8.210 nan 0.000 0.409 90 I N 0.683 121.238 120.570 -0.025 0.000 2.127 90 I HA -0.313 3.857 4.170 0.000 0.000 0.241 90 I C 2.539 178.650 176.117 -0.010 0.000 1.075 90 I CA 1.668 62.955 61.300 -0.021 0.000 1.334 90 I CB -0.460 37.528 38.000 -0.019 0.000 1.040 90 I HN 0.251 nan 8.210 nan 0.000 0.405 91 E N 0.484 120.681 120.200 -0.006 0.000 2.097 91 E HA -0.210 4.140 4.350 0.000 0.000 0.196 91 E C 2.176 178.779 176.600 0.005 0.000 1.000 91 E CA 1.377 57.778 56.400 0.001 0.000 0.804 91 E CB -0.314 29.387 29.700 0.002 0.000 0.740 91 E HN 0.623 nan 8.360 nan 0.000 0.454 92 G N -0.183 108.619 108.800 0.002 0.000 2.683 92 G HA2 0.060 4.020 3.960 0.000 0.000 0.213 92 G HA3 0.060 4.020 3.960 0.000 0.000 0.213 92 G C 1.302 176.207 174.900 0.010 0.000 1.142 92 G CA 0.540 45.645 45.100 0.008 0.000 0.793 92 G HN 0.295 nan 8.290 nan 0.000 0.534 93 A N -0.217 122.602 122.820 -0.003 0.000 2.229 93 A HA 0.432 4.752 4.320 0.000 0.000 0.211 93 A C 1.351 178.938 177.584 0.005 0.000 1.193 93 A CA -0.223 51.808 52.037 -0.011 0.000 0.879 93 A CB 0.055 19.029 19.000 -0.044 0.000 0.911 93 A HN 0.251 nan 8.150 nan 0.000 0.492 94 R N 1.002 121.508 120.500 0.009 0.000 2.389 94 R HA 0.274 4.614 4.340 0.000 0.000 0.295 94 R C 1.001 177.324 176.300 0.039 0.000 1.075 94 R CA 0.996 57.106 56.100 0.017 0.000 1.005 94 R CB 0.556 30.861 30.300 0.008 0.000 0.987 94 R HN 0.275 nan 8.270 nan 0.000 0.452 95 T N 0.445 115.031 114.554 0.053 0.000 2.990 95 T HA 0.238 4.588 4.350 0.000 0.000 0.249 95 T C 1.306 176.035 174.700 0.048 0.000 1.039 95 T CA 0.405 62.544 62.100 0.065 0.000 1.036 95 T CB 0.472 69.401 68.868 0.101 0.000 0.994 95 T HN 0.791 nan 8.240 nan 0.000 0.489 96 G N 1.165 109.990 108.800 0.040 0.000 2.194 96 G HA2 -0.161 3.799 3.960 0.000 0.000 0.236 96 G HA3 -0.161 3.799 3.960 0.000 0.000 0.236 96 G C -0.187 174.736 174.900 0.039 0.000 0.987 96 G CA -0.040 45.079 45.100 0.033 0.000 0.635 96 G HN 0.600 nan 8.290 nan 0.000 0.520 97 E N 0.866 121.097 120.200 0.053 0.000 2.248 97 E HA 0.502 4.852 4.350 0.000 0.000 0.272 97 E C 1.168 177.804 176.600 0.060 0.000 1.008 97 E CA -0.987 55.449 56.400 0.060 0.000 0.856 97 E CB 0.985 30.733 29.700 0.080 0.000 1.120 97 E HN 0.242 nan 8.360 nan 0.000 0.397 98 I N 1.006 121.612 120.570 0.060 0.000 2.906 98 I HA -0.067 4.103 4.170 0.000 0.000 0.302 98 I C 1.463 177.620 176.117 0.067 0.000 1.220 98 I CA 1.310 62.645 61.300 0.059 0.000 1.441 98 I CB -1.140 36.899 38.000 0.066 0.000 1.336 98 I HN 0.852 nan 8.210 nan 0.000 0.565 99 G N 4.698 113.526 108.800 0.046 0.000 2.131 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 99 G C 0.616 175.520 174.900 0.007 0.000 0.990 99 G CA 0.185 45.304 45.100 0.032 0.000 0.671 99 G HN 0.588 nan 8.290 nan 0.000 0.521 100 D N 0.438 120.842 120.400 0.006 0.000 2.218 100 D HA 0.349 4.989 4.640 0.000 0.000 0.204 100 D C 1.670 177.937 176.300 -0.056 0.000 0.976 100 D CA 2.560 56.553 54.000 -0.011 0.000 0.853 100 D CB 0.045 40.844 40.800 -0.001 0.000 0.939 100 D HN 1.678 nan 8.370 nan 0.000 0.481 101 G N -0.702 108.057 108.800 -0.068 0.000 2.339 101 G HA2 0.107 4.067 3.960 0.000 0.000 0.381 101 G HA3 0.107 4.067 3.960 0.000 0.000 0.381 101 G C -1.406 173.410 174.900 -0.139 0.000 1.400 101 G CA -0.813 44.222 45.100 -0.109 0.000 1.002 101 G HN 0.122 nan 8.290 nan 0.000 0.633 102 K N -0.535 119.733 120.400 -0.220 0.000 2.422 102 K HA 0.790 5.110 4.320 0.000 0.000 0.251 102 K C -0.863 175.395 176.600 -0.569 0.000 0.933 102 K CA -0.933 55.139 56.287 -0.358 0.000 0.798 102 K CB 1.685 33.962 32.500 -0.373 0.000 1.238 102 K HN 0.507 nan 8.250 nan 0.000 0.428 103 I N 4.191 124.419 120.570 -0.571 0.000 2.433 103 I HA 0.419 4.589 4.170 0.000 0.000 0.292 103 I C -1.115 174.661 176.117 -0.568 0.000 1.001 103 I CA -0.843 60.156 61.300 -0.501 0.000 1.119 103 I CB 1.116 38.985 38.000 -0.217 0.000 1.289 103 I HN 0.437 nan 8.210 nan 0.000 0.438 104 F N 4.935 124.878 119.950 -0.012 0.000 2.508 104 F HA 0.626 5.153 4.527 0.000 0.000 0.325 104 F C -0.151 175.642 175.800 -0.011 0.000 1.090 104 F CA -1.132 56.865 58.000 -0.005 0.000 0.945 104 F CB 1.619 40.616 39.000 -0.006 0.000 1.156 104 F HN -0.062 nan 8.300 nan 0.000 0.463 105 V N 4.226 124.246 119.914 0.178 0.000 2.448 105 V HA 0.572 4.692 4.120 0.000 0.000 0.295 105 V C -0.631 175.534 176.094 0.118 0.000 1.025 105 V CA -0.597 61.740 62.300 0.062 0.000 0.859 105 V CB 1.486 33.221 31.823 -0.145 0.000 0.988 105 V HN 0.507 nan 8.190 nan 0.000 0.431 106 L N 7.352 128.660 121.223 0.142 0.000 2.381 106 L HA 0.632 4.972 4.340 0.000 0.000 0.268 106 L C -2.452 174.484 176.870 0.111 0.000 0.997 106 L CA -1.704 53.209 54.840 0.123 0.000 0.818 106 L CB 2.325 44.418 42.059 0.056 0.000 1.310 106 L HN 0.393 nan 8.230 nan 0.000 0.416 107 P HA 0.139 nan 4.420 nan 0.000 0.271 107 P C -0.955 176.219 177.300 -0.211 0.000 1.216 107 P CA -0.126 62.776 63.100 -0.329 0.000 0.771 107 P CB 1.232 32.799 31.700 -0.221 0.000 0.864 108 V N 3.249 123.015 119.914 -0.246 0.000 2.448 108 V HA 0.140 4.260 4.120 0.000 0.000 0.295 108 V C 1.351 177.440 176.094 -0.008 0.000 1.025 108 V CA 0.062 62.314 62.300 -0.079 0.000 0.859 108 V CB 1.349 33.160 31.823 -0.021 0.000 0.988 108 V HN 0.509 nan 8.190 nan 0.000 0.431 109 S N 2.298 117.996 115.700 -0.002 0.000 2.425 109 S HA 0.078 4.548 4.470 0.000 0.000 0.225 109 S C 0.312 174.980 174.600 0.113 0.000 1.024 109 S CA 0.577 58.800 58.200 0.038 0.000 0.951 109 S CB 0.027 63.226 63.200 -0.001 0.000 0.796 109 S HN 0.887 nan 8.310 nan 0.000 0.498 110 D N -0.604 119.812 120.400 0.027 0.000 2.655 110 D HA 0.485 5.125 4.640 0.000 0.000 0.229 110 D C -1.653 174.497 176.300 -0.250 0.000 1.229 110 D CA -0.327 53.644 54.000 -0.049 0.000 0.807 110 D CB 2.184 42.971 40.800 -0.022 0.000 1.514 110 D HN -0.137 nan 8.370 nan 0.000 0.444 111 V N 2.301 121.978 119.914 -0.395 0.000 2.588 111 V HA 0.634 4.754 4.120 0.000 0.000 0.304 111 V C -0.445 175.516 176.094 -0.222 0.000 1.042 111 V CA -0.615 61.451 62.300 -0.390 0.000 0.877 111 V CB 1.673 33.105 31.823 -0.652 0.000 0.996 111 V HN 0.404 nan 8.190 nan 0.000 0.425 112 I N 3.916 124.395 120.570 -0.151 0.000 2.499 112 I HA 0.527 4.697 4.170 0.000 0.000 0.288 112 I C -0.124 175.946 176.117 -0.079 0.000 1.048 112 I CA -0.415 60.828 61.300 -0.095 0.000 1.062 112 I CB 1.912 39.871 38.000 -0.069 0.000 1.238 112 I HN 0.532 nan 8.210 nan 0.000 0.426 113 R N 4.660 125.123 120.500 -0.063 0.000 2.254 113 R HA 0.466 4.806 4.340 0.000 0.000 0.318 113 R C 0.294 176.572 176.300 -0.037 0.000 1.031 113 R CA -0.331 55.739 56.100 -0.049 0.000 0.905 113 R CB 1.251 31.526 30.300 -0.041 0.000 1.050 113 R HN 0.606 nan 8.270 nan 0.000 0.456 114 V N 5.142 125.035 119.914 -0.034 0.000 2.358 114 V HA -0.205 3.915 4.120 0.000 0.000 0.246 114 V C 2.445 178.527 176.094 -0.021 0.000 1.047 114 V CA 1.948 64.232 62.300 -0.027 0.000 1.035 114 V CB -0.652 31.155 31.823 -0.026 0.000 0.658 114 V HN 0.796 nan 8.190 nan 0.000 0.452 115 R N 0.336 120.824 120.500 -0.020 0.000 2.096 115 R HA -0.161 4.179 4.340 0.000 0.000 0.235 115 R C 2.239 178.531 176.300 -0.014 0.000 1.127 115 R CA 2.109 58.200 56.100 -0.015 0.000 0.968 115 R CB -0.160 30.131 30.300 -0.014 0.000 0.861 115 R HN 0.712 nan 8.270 nan 0.000 0.440 116 T N -5.146 109.399 114.554 -0.015 0.000 2.990 116 T HA 0.237 4.587 4.350 0.000 0.000 0.249 116 T C 1.288 175.980 174.700 -0.013 0.000 1.039 116 T CA 0.456 62.549 62.100 -0.012 0.000 1.036 116 T CB 0.857 69.718 68.868 -0.011 0.000 0.994 116 T HN 0.350 nan 8.240 nan 0.000 0.489 117 G N 1.667 110.456 108.800 -0.017 0.000 2.148 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 117 G C -0.211 174.678 174.900 -0.018 0.000 0.981 117 G CA 0.165 45.255 45.100 -0.018 0.000 0.670 117 G HN 0.682 nan 8.290 nan 0.000 0.528 118 E N 0.089 120.278 120.200 -0.018 0.000 2.413 118 E HA 0.471 4.821 4.350 0.000 0.000 0.263 118 E C 0.930 177.515 176.600 -0.026 0.000 1.015 118 E CA 0.300 56.691 56.400 -0.016 0.000 0.916 118 E CB 0.454 30.146 29.700 -0.013 0.000 0.947 118 E HN 0.521 nan 8.360 nan 0.000 0.440 119 R N 0.711 121.201 120.500 -0.015 0.000 2.888 119 R HA 0.589 4.929 4.340 0.000 0.000 0.264 119 R C 0.338 176.642 176.300 0.007 0.000 1.045 119 R CA -0.323 55.764 56.100 -0.023 0.000 0.962 119 R CB 1.655 31.948 30.300 -0.011 0.000 1.210 119 R HN 0.730 nan 8.270 nan 0.000 0.479 120 G N 0.997 109.806 108.800 0.014 0.000 2.566 120 G HA2 -0.370 3.590 3.960 0.000 0.000 0.280 120 G HA3 -0.370 3.590 3.960 0.000 0.000 0.280 120 G C 0.692 175.730 174.900 0.230 0.000 1.225 120 G CA 0.556 45.763 45.100 0.178 0.000 0.966 120 G HN 0.719 nan 8.290 nan 0.000 0.560 121 E N 0.243 120.634 120.200 0.317 0.000 2.118 121 E HA -0.158 4.192 4.350 0.000 0.000 0.195 121 E C 2.500 179.178 176.600 0.130 0.000 0.992 121 E CA 1.303 57.861 56.400 0.264 0.000 0.804 121 E CB -0.138 29.655 29.700 0.156 0.000 0.741 121 E HN 0.380 nan 8.360 nan 0.000 0.458 122 K N 0.288 120.735 120.400 0.078 0.000 2.148 122 K HA -0.058 4.262 4.320 0.000 0.000 0.204 122 K C 2.014 178.620 176.600 0.010 0.000 1.050 122 K CA 0.953 57.262 56.287 0.037 0.000 0.942 122 K CB -0.103 32.413 32.500 0.026 0.000 0.724 122 K HN 0.075 nan 8.250 nan 0.000 0.446 123 A N 1.148 123.959 122.820 -0.015 0.000 1.970 123 A HA -0.105 4.215 4.320 0.000 0.000 0.216 123 A C 2.069 179.608 177.584 -0.075 0.000 1.170 123 A CA 0.982 52.983 52.037 -0.059 0.000 0.645 123 A CB -0.125 18.814 19.000 -0.103 0.000 0.816 123 A HN 0.207 nan 8.150 nan 0.000 0.447 124 E N 0.470 120.629 120.200 -0.068 0.000 2.158 124 E HA -0.093 4.257 4.350 0.000 0.000 0.191 124 E C 0.510 177.126 176.600 0.026 0.000 0.982 124 E CA 0.442 56.820 56.400 -0.036 0.000 0.823 124 E CB -0.111 29.630 29.700 0.067 0.000 0.766 124 E HN 0.393 nan 8.360 nan 0.000 0.468 125 K N 1.051 121.477 120.400 0.043 0.000 2.451 125 K HA 0.005 4.325 4.320 0.000 0.000 0.280 125 K C -0.347 176.264 176.600 0.018 0.000 1.020 125 K CA 0.369 56.679 56.287 0.039 0.000 1.008 125 K CB 0.317 32.842 32.500 0.041 0.000 0.917 125 K HN -0.099 nan 8.250 nan 0.000 0.478 126 M N 3.331 122.941 119.600 0.018 0.000 2.393 126 M HA 0.200 4.680 4.480 0.000 0.000 0.316 126 M C -0.549 175.758 176.300 0.012 0.000 1.087 126 M CA -0.679 54.627 55.300 0.010 0.000 0.937 126 M CB 1.488 34.093 32.600 0.007 0.000 1.668 126 M HN 0.539 nan 8.290 nan 0.000 0.438 127 T N 2.079 116.638 114.554 0.008 0.000 2.822 127 T HA 0.289 4.639 4.350 0.000 0.000 0.288 127 T C 1.019 175.724 174.700 0.009 0.000 0.991 127 T CA 1.204 63.309 62.100 0.009 0.000 1.176 127 T CB -0.189 68.683 68.868 0.006 0.000 0.951 127 T HN 1.005 nan 8.240 nan 0.000 0.526 128 G N 3.430 112.236 108.800 0.011 0.000 2.417 128 G HA2 -0.079 3.881 3.960 0.000 0.000 0.291 128 G HA3 -0.079 3.881 3.960 0.000 0.000 0.291 128 G C -0.348 174.560 174.900 0.012 0.000 1.094 128 G CA -0.096 45.011 45.100 0.010 0.000 1.146 128 G HN 1.056 nan 8.290 nan 0.000 0.519 129 D N 0.000 120.409 120.400 0.015 0.000 6.856 129 D HA 0.000 4.640 4.640 0.000 0.000 0.175 129 D CA 0.000 54.011 54.000 0.018 0.000 0.868 129 D CB 0.000 40.813 40.800 0.021 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683