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 1fr5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFEEFVLV DNGGTGDVKV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSANNRKYTV KVEVPKVATX XXXGVELPVA AWRSYMNMEL TIPVFATNDD DATA SEQUENCE CALIVKALQG TFKTGNPIAT AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.069 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.029 19.000 0.047 0.000 0.831 2 S N -1.005 114.744 115.700 0.082 0.000 2.678 2 S HA 0.456 4.926 4.470 0.000 0.000 0.290 2 S C -1.104 173.573 174.600 0.129 0.000 1.047 2 S CA 0.336 58.606 58.200 0.117 0.000 0.851 2 S CB 0.789 64.064 63.200 0.124 0.000 1.058 2 S HN 1.902 nan 8.310 nan 0.000 0.451 3 N N 1.997 120.798 118.700 0.167 0.000 2.171 3 N HA 0.163 4.903 4.740 0.000 0.000 0.212 3 N C -0.025 175.678 175.510 0.322 0.000 1.184 3 N CA -0.191 52.966 53.050 0.178 0.000 0.888 3 N CB -0.021 38.544 38.487 0.129 0.000 1.038 3 N HN 0.381 nan 8.380 nan 0.000 0.517 4 F N 2.818 122.829 119.950 0.101 0.000 2.913 4 F HA 0.396 4.923 4.527 0.000 0.000 0.306 4 F C 0.115 176.004 175.800 0.149 0.000 1.205 4 F CA -1.566 56.476 58.000 0.069 0.000 1.359 4 F CB -1.027 37.890 39.000 -0.139 0.000 1.260 4 F HN -0.008 nan 8.300 nan 0.000 0.545 5 E N 0.196 120.622 120.200 0.376 0.000 2.849 5 E HA 0.142 4.492 4.350 0.000 0.000 0.257 5 E C -0.248 176.617 176.600 0.442 0.000 1.306 5 E CA -0.796 55.749 56.400 0.241 0.000 1.058 5 E CB 0.832 30.648 29.700 0.193 0.000 1.249 5 E HN 0.374 nan 8.360 nan 0.000 0.638 6 E N 0.631 121.005 120.200 0.289 0.000 2.242 6 E HA 0.382 4.732 4.350 0.000 0.000 0.275 6 E C -1.333 175.457 176.600 0.316 0.000 1.002 6 E CA -0.495 56.078 56.400 0.288 0.000 0.841 6 E CB 0.655 30.415 29.700 0.100 0.000 1.109 6 E HN 0.378 nan 8.360 nan 0.000 0.394 7 F N 0.421 120.365 119.950 -0.011 0.000 2.713 7 F HA 0.417 4.944 4.527 0.000 0.000 0.311 7 F C -1.436 174.294 175.800 -0.117 0.000 1.141 7 F CA -1.378 56.574 58.000 -0.081 0.000 0.939 7 F CB 0.469 39.389 39.000 -0.134 0.000 1.325 7 F HN 0.145 nan 8.300 nan 0.000 0.453 8 V N 1.721 121.635 119.914 -0.000 0.000 2.455 8 V HA 0.345 4.465 4.120 0.000 0.000 0.273 8 V C 0.391 176.407 176.094 -0.130 0.000 1.045 8 V CA -0.291 61.928 62.300 -0.135 0.000 0.976 8 V CB 0.712 32.506 31.823 -0.049 0.000 0.993 8 V HN 1.072 nan 8.190 nan 0.000 0.475 9 L N 5.585 126.604 121.223 -0.340 0.000 2.221 9 L HA 0.395 4.735 4.340 0.000 0.000 0.202 9 L C 0.777 177.538 176.870 -0.181 0.000 1.074 9 L CA 1.500 56.185 54.840 -0.259 0.000 0.795 9 L CB 0.491 42.299 42.059 -0.417 0.000 0.960 9 L HN 0.546 nan 8.230 nan 0.000 0.458 10 V N 1.305 121.067 119.914 -0.252 0.000 2.384 10 V HA 0.335 4.455 4.120 0.000 0.000 0.287 10 V C -1.124 174.890 176.094 -0.134 0.000 1.020 10 V CA -0.723 61.465 62.300 -0.187 0.000 0.850 10 V CB 1.268 32.938 31.823 -0.256 0.000 0.987 10 V HN 0.163 nan 8.190 nan 0.000 0.436 11 D N 3.720 124.073 120.400 -0.078 0.000 2.473 11 D HA 0.270 4.910 4.640 0.000 0.000 0.226 11 D C 0.527 176.802 176.300 -0.042 0.000 1.089 11 D CA -0.195 53.772 54.000 -0.055 0.000 0.883 11 D CB 0.514 41.295 40.800 -0.032 0.000 1.029 11 D HN 0.485 nan 8.370 nan 0.000 0.517 12 N N 2.610 121.282 118.700 -0.046 0.000 2.251 12 N HA 0.190 4.930 4.740 0.000 0.000 0.217 12 N C 0.421 175.916 175.510 -0.025 0.000 1.124 12 N CA 0.006 53.037 53.050 -0.031 0.000 0.843 12 N CB 0.890 39.357 38.487 -0.033 0.000 1.024 12 N HN 0.588 nan 8.380 nan 0.000 0.501 13 G N 0.921 109.706 108.800 -0.026 0.000 2.487 13 G HA2 -0.149 3.811 3.960 0.000 0.000 0.243 13 G HA3 -0.149 3.811 3.960 0.000 0.000 0.243 13 G C 1.042 175.930 174.900 -0.021 0.000 0.918 13 G CA 0.340 45.427 45.100 -0.020 0.000 1.260 13 G HN 0.518 nan 8.290 nan 0.000 0.408 14 G N 0.343 109.128 108.800 -0.024 0.000 2.413 14 G HA2 -0.245 3.715 3.960 0.000 0.000 0.259 14 G HA3 -0.245 3.715 3.960 0.000 0.000 0.259 14 G C 1.576 176.460 174.900 -0.026 0.000 1.003 14 G CA 2.268 47.354 45.100 -0.023 0.000 0.629 14 G HN 2.090 nan 8.290 nan 0.000 0.548 15 T N -0.283 114.256 114.554 -0.026 0.000 4.252 15 T HA 0.432 4.782 4.350 0.000 0.000 0.227 15 T C 2.109 176.789 174.700 -0.034 0.000 0.805 15 T CA 1.544 63.629 62.100 -0.025 0.000 1.994 15 T CB -0.505 68.352 68.868 -0.020 0.000 2.236 15 T HN 1.097 nan 8.240 nan 0.000 0.337 16 G N 2.107 110.887 108.800 -0.034 0.000 3.302 16 G HA2 0.085 4.045 3.960 0.000 0.000 0.220 16 G HA3 0.085 4.045 3.960 0.000 0.000 0.220 16 G C -0.161 174.699 174.900 -0.068 0.000 1.297 16 G CA -0.143 44.932 45.100 -0.042 0.000 1.213 16 G HN 0.606 nan 8.290 nan 0.000 0.508 17 D N -0.190 120.165 120.400 -0.075 0.000 2.506 17 D HA 0.094 4.734 4.640 0.000 0.000 0.234 17 D C 0.264 176.469 176.300 -0.158 0.000 1.143 17 D CA 0.331 54.267 54.000 -0.107 0.000 0.871 17 D CB 1.709 42.456 40.800 -0.087 0.000 1.190 17 D HN -0.071 nan 8.370 nan 0.000 0.459 18 V N 3.749 123.517 119.914 -0.243 0.000 2.304 18 V HA 0.130 4.250 4.120 0.000 0.000 0.269 18 V C 0.611 176.497 176.094 -0.346 0.000 1.036 18 V CA -0.540 61.543 62.300 -0.361 0.000 0.840 18 V CB 0.512 31.915 31.823 -0.700 0.000 1.036 18 V HN 0.286 nan 8.190 nan 0.000 0.466 19 K N 2.924 123.171 120.400 -0.256 0.000 2.174 19 K HA 0.648 4.968 4.320 0.000 0.000 0.275 19 K C -0.802 175.632 176.600 -0.277 0.000 1.015 19 K CA -0.338 55.798 56.287 -0.252 0.000 0.933 19 K CB 2.108 34.520 32.500 -0.146 0.000 1.025 19 K HN 0.428 nan 8.250 nan 0.000 0.463 20 V N 2.112 121.793 119.914 -0.389 0.000 2.680 20 V HA 0.727 4.847 4.120 0.000 0.000 0.309 20 V C -1.141 174.904 176.094 -0.083 0.000 1.052 20 V CA -0.423 61.712 62.300 -0.275 0.000 0.908 20 V CB 1.724 33.291 31.823 -0.427 0.000 1.001 20 V HN 0.936 nan 8.190 nan 0.000 0.431 21 A N 6.788 129.669 122.820 0.101 0.000 2.386 21 A HA 0.980 5.300 4.320 0.000 0.000 0.308 21 A C -2.956 174.726 177.584 0.162 0.000 1.128 21 A CA -2.123 50.020 52.037 0.177 0.000 0.789 21 A CB 1.892 20.905 19.000 0.022 0.000 1.325 21 A HN 0.652 nan 8.150 nan 0.000 0.437 22 P HA 0.083 nan 4.420 nan 0.000 0.263 22 P C 0.476 177.636 177.300 -0.233 0.000 1.195 22 P CA 0.558 63.331 63.100 -0.545 0.000 0.762 22 P CB 1.166 32.143 31.700 -1.205 0.000 0.799 23 S N 3.159 118.799 115.700 -0.101 0.000 2.438 23 S HA 0.080 4.550 4.470 0.000 0.000 0.220 23 S C 0.475 175.082 174.600 0.012 0.000 1.045 23 S CA 0.453 58.642 58.200 -0.019 0.000 0.940 23 S CB -0.191 63.026 63.200 0.030 0.000 0.863 23 S HN 0.714 nan 8.310 nan 0.000 0.539 24 N N -0.699 118.045 118.700 0.073 0.000 3.265 24 N HA 0.118 4.858 4.740 0.000 0.000 0.235 24 N C -2.063 173.553 175.510 0.176 0.000 1.343 24 N CA -0.490 52.645 53.050 0.142 0.000 0.904 24 N CB 0.168 38.711 38.487 0.092 0.000 1.492 24 N HN 0.132 nan 8.380 nan 0.000 0.504 25 F N 1.791 121.763 119.950 0.037 0.000 2.303 25 F HA 0.695 5.222 4.527 0.000 0.000 0.368 25 F C 0.935 176.691 175.800 -0.074 0.000 1.105 25 F CA -0.824 57.104 58.000 -0.120 0.000 1.153 25 F CB 0.099 39.012 39.000 -0.145 0.000 1.362 25 F HN 0.805 nan 8.300 nan 0.000 0.511 26 A N 4.640 127.603 122.820 0.238 0.000 3.707 26 A HA 0.076 4.396 4.320 0.000 0.000 0.150 26 A C 0.587 178.165 177.584 -0.009 0.000 1.404 26 A CA 0.250 52.338 52.037 0.086 0.000 0.977 26 A CB -0.269 18.774 19.000 0.073 0.000 1.174 26 A HN 0.579 nan 8.150 nan 0.000 0.547 27 N N 0.192 118.887 118.700 -0.009 0.000 3.083 27 N HA 0.380 5.120 4.740 0.000 0.000 0.260 27 N C 0.475 175.949 175.510 -0.061 0.000 1.163 27 N CA 0.858 53.868 53.050 -0.067 0.000 1.060 27 N CB 0.340 38.803 38.487 -0.039 0.000 1.345 27 N HN 1.060 nan 8.380 nan 0.000 0.515 28 G N -0.032 108.681 108.800 -0.146 0.000 2.153 28 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 28 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 28 G C -0.178 174.840 174.900 0.197 0.000 0.994 28 G CA 0.065 45.141 45.100 -0.040 0.000 0.698 28 G HN 0.380 nan 8.290 nan 0.000 0.521 29 V N 0.983 121.047 119.914 0.251 0.000 2.304 29 V HA 0.721 4.841 4.120 0.000 0.000 0.278 29 V C 0.731 176.889 176.094 0.107 0.000 1.018 29 V CA -0.451 61.952 62.300 0.173 0.000 0.814 29 V CB 1.107 32.992 31.823 0.104 0.000 1.021 29 V HN 1.004 nan 8.190 nan 0.000 0.440 30 A N 4.293 127.007 122.820 -0.176 0.000 2.440 30 A HA 0.596 4.916 4.320 0.000 0.000 0.251 30 A C 0.065 177.472 177.584 -0.296 0.000 1.089 30 A CA -0.116 51.484 52.037 -0.729 0.000 0.779 30 A CB 0.393 18.753 19.000 -1.066 0.000 1.022 30 A HN 0.851 nan 8.150 nan 0.000 0.492 31 E N 2.427 122.435 120.200 -0.319 0.000 2.224 31 E HA 0.420 4.770 4.350 0.000 0.000 0.265 31 E C -1.587 175.025 176.600 0.020 0.000 0.878 31 E CA -0.523 55.881 56.400 0.006 0.000 0.759 31 E CB 1.034 30.763 29.700 0.047 0.000 1.164 31 E HN 0.742 nan 8.360 nan 0.000 0.414 32 W N 5.339 126.718 121.300 0.132 0.000 2.666 32 W HA 0.500 5.160 4.660 0.000 0.000 0.334 32 W C -0.758 175.779 176.519 0.030 0.000 1.051 32 W CA -0.805 56.601 57.345 0.100 0.000 1.224 32 W CB 1.800 31.328 29.460 0.114 0.000 1.405 32 W HN 0.390 nan 8.180 nan 0.000 0.513 33 I N 2.566 123.273 120.570 0.228 0.000 2.534 33 I HA 0.068 4.238 4.170 0.000 0.000 0.288 33 I C 0.543 176.699 176.117 0.066 0.000 1.077 33 I CA -0.883 60.489 61.300 0.120 0.000 1.051 33 I CB 1.522 39.568 38.000 0.077 0.000 1.234 33 I HN 0.294 nan 8.210 nan 0.000 0.425 34 S N 4.011 119.744 115.700 0.054 0.000 2.573 34 S HA 0.307 4.777 4.470 0.000 0.000 0.277 34 S C 0.594 175.204 174.600 0.017 0.000 1.346 34 S CA -0.329 57.877 58.200 0.011 0.000 1.034 34 S CB 1.023 64.257 63.200 0.058 0.000 0.879 34 S HN 0.593 nan 8.310 nan 0.000 0.528 35 S N 1.692 117.387 115.700 -0.008 0.000 2.612 35 S HA 0.283 4.753 4.470 0.000 0.000 0.253 35 S C 0.456 175.057 174.600 0.002 0.000 1.346 35 S CA -0.006 58.190 58.200 -0.007 0.000 0.976 35 S CB -0.518 62.671 63.200 -0.019 0.000 0.949 35 S HN 0.917 nan 8.310 nan 0.000 0.584 36 N N -0.579 118.119 118.700 -0.004 0.000 6.320 36 N HA -0.182 4.558 4.740 0.000 0.000 0.402 36 N C -0.889 174.618 175.510 -0.005 0.000 1.032 36 N CA 0.796 53.843 53.050 -0.005 0.000 2.000 36 N CB -0.959 37.524 38.487 -0.005 0.000 0.715 36 N HN 0.623 nan 8.380 nan 0.000 0.530 37 S N 1.137 116.830 115.700 -0.011 0.000 3.480 37 S HA -0.166 4.304 4.470 0.000 0.000 0.411 37 S C 1.549 176.139 174.600 -0.016 0.000 1.164 37 S CA 0.830 59.020 58.200 -0.015 0.000 1.084 37 S CB 0.352 63.538 63.200 -0.022 0.000 0.759 37 S HN 0.616 nan 8.310 nan 0.000 0.515 38 R N 4.137 124.631 120.500 -0.010 0.000 2.170 38 R HA -0.167 4.173 4.340 0.000 0.000 0.242 38 R C 2.140 178.427 176.300 -0.022 0.000 1.145 38 R CA 2.216 58.311 56.100 -0.008 0.000 0.984 38 R CB -1.008 29.293 30.300 0.001 0.000 0.869 38 R HN 0.732 nan 8.270 nan 0.000 0.455 39 S N -0.276 115.409 115.700 -0.026 0.000 2.440 39 S HA -0.218 4.252 4.470 0.000 0.000 0.238 39 S C 0.747 175.308 174.600 -0.066 0.000 1.010 39 S CA 1.056 59.234 58.200 -0.036 0.000 0.972 39 S CB -0.371 62.810 63.200 -0.031 0.000 0.774 39 S HN 0.716 nan 8.310 nan 0.000 0.501 40 Q N -0.088 119.667 119.800 -0.074 0.000 3.048 40 Q HA 0.775 5.115 4.340 0.000 0.000 0.337 40 Q C -0.650 175.283 176.000 -0.112 0.000 0.845 40 Q CA -0.619 55.112 55.803 -0.121 0.000 0.942 40 Q CB 0.816 29.485 28.738 -0.115 0.000 1.454 40 Q HN 0.351 nan 8.270 nan 0.000 0.392 41 A N 0.963 123.721 122.820 -0.104 0.000 2.423 41 A HA 0.745 5.065 4.320 0.000 0.000 0.304 41 A C -1.437 176.104 177.584 -0.072 0.000 1.104 41 A CA -0.661 51.359 52.037 -0.028 0.000 0.757 41 A CB 0.924 19.938 19.000 0.023 0.000 1.313 41 A HN 0.379 nan 8.150 nan 0.000 0.423 42 Y N 0.750 120.997 120.300 -0.089 0.000 2.314 42 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 42 Y C 0.716 176.582 175.900 -0.057 0.000 1.266 42 Y CA 0.465 58.508 58.100 -0.095 0.000 1.391 42 Y CB 0.862 39.255 38.460 -0.111 0.000 1.306 42 Y HN 0.685 nan 8.280 nan 0.000 0.558 43 K N 0.735 121.195 120.400 0.099 0.000 2.498 43 K HA 0.755 5.075 4.320 0.000 0.000 0.254 43 K C -2.344 174.334 176.600 0.130 0.000 0.933 43 K CA -0.637 55.714 56.287 0.106 0.000 0.806 43 K CB 1.778 34.310 32.500 0.054 0.000 1.301 43 K HN 0.482 nan 8.250 nan 0.000 0.432 44 V N 3.086 123.132 119.914 0.220 0.000 2.567 44 V HA 0.357 4.477 4.120 0.000 0.000 0.298 44 V C -0.496 175.831 176.094 0.388 0.000 1.047 44 V CA -0.623 61.820 62.300 0.237 0.000 0.880 44 V CB 1.727 33.653 31.823 0.172 0.000 1.009 44 V HN 0.994 nan 8.190 nan 0.000 0.429 45 T N 1.258 115.981 114.554 0.281 0.000 2.932 45 T HA 0.812 5.162 4.350 0.000 0.000 0.289 45 T C -0.652 174.209 174.700 0.268 0.000 1.039 45 T CA -0.733 61.541 62.100 0.290 0.000 1.024 45 T CB 1.937 70.914 68.868 0.182 0.000 1.090 45 T HN 0.977 nan 8.240 nan 0.000 0.496 46 C N 2.262 121.712 119.300 0.250 0.000 3.090 46 C HA 0.865 5.325 4.460 0.000 0.000 0.347 46 C C -1.327 173.740 174.990 0.128 0.000 1.147 46 C CA 0.118 59.259 59.018 0.206 0.000 1.305 46 C CB 0.572 28.474 27.740 0.271 0.000 1.692 46 C HN 1.527 nan 8.230 nan 0.000 0.506 47 S N 3.600 119.357 115.700 0.096 0.000 2.543 47 S HA 0.743 5.213 4.470 0.000 0.000 0.273 47 S C -1.560 173.003 174.600 -0.061 0.000 1.152 47 S CA -0.622 57.599 58.200 0.037 0.000 0.910 47 S CB 1.043 64.272 63.200 0.049 0.000 1.105 47 S HN 1.229 nan 8.310 nan 0.000 0.465 48 V N 3.204 123.017 119.914 -0.168 0.000 2.448 48 V HA 0.769 4.889 4.120 0.000 0.000 0.295 48 V C 0.193 176.165 176.094 -0.203 0.000 1.025 48 V CA -0.733 61.354 62.300 -0.355 0.000 0.859 48 V CB 1.260 32.650 31.823 -0.721 0.000 0.988 48 V HN 1.096 nan 8.190 nan 0.000 0.431 49 R N 3.168 123.576 120.500 -0.153 0.000 2.888 49 R HA 0.707 5.047 4.340 0.000 0.000 0.266 49 R C -0.883 175.366 176.300 -0.086 0.000 1.020 49 R CA -0.943 55.100 56.100 -0.095 0.000 0.963 49 R CB 2.115 32.382 30.300 -0.054 0.000 1.197 49 R HN 0.607 nan 8.270 nan 0.000 0.481 50 Q N 1.714 121.474 119.800 -0.066 0.000 2.331 50 Q HA 0.170 4.510 4.340 0.000 0.000 0.257 50 Q C -0.294 175.684 176.000 -0.037 0.000 0.957 50 Q CA -0.279 55.491 55.803 -0.055 0.000 0.923 50 Q CB 1.712 30.416 28.738 -0.056 0.000 1.212 50 Q HN 0.773 nan 8.270 nan 0.000 0.443 51 S N 2.598 118.281 115.700 -0.027 0.000 2.327 51 S HA 0.116 4.586 4.470 0.000 0.000 0.157 51 S C 0.629 175.220 174.600 -0.015 0.000 1.227 51 S CA 0.276 58.467 58.200 -0.014 0.000 1.907 51 S CB -0.030 63.169 63.200 -0.001 0.000 0.563 51 S HN 0.694 nan 8.310 nan 0.000 0.377 52 S N 0.121 115.816 115.700 -0.010 0.000 2.580 52 S HA 0.371 4.841 4.470 0.000 0.000 0.261 52 S C 1.140 175.727 174.600 -0.022 0.000 1.366 52 S CA 0.141 58.337 58.200 -0.007 0.000 0.996 52 S CB 0.545 63.747 63.200 0.003 0.000 0.902 52 S HN 0.765 nan 8.310 nan 0.000 0.566 53 A N 2.317 125.128 122.820 -0.014 0.000 2.216 53 A HA 0.007 4.327 4.320 0.000 0.000 0.214 53 A C 1.317 178.866 177.584 -0.058 0.000 1.160 53 A CA 1.054 53.077 52.037 -0.024 0.000 0.725 53 A CB -0.434 18.565 19.000 -0.001 0.000 0.784 53 A HN 0.778 nan 8.150 nan 0.000 0.472 54 N N -0.045 118.617 118.700 -0.064 0.000 2.177 54 N HA 0.093 4.833 4.740 0.000 0.000 0.218 54 N C -0.923 174.484 175.510 -0.171 0.000 1.182 54 N CA 0.016 52.972 53.050 -0.158 0.000 0.882 54 N CB 0.443 38.914 38.487 -0.027 0.000 1.052 54 N HN 0.353 nan 8.380 nan 0.000 0.519 55 N N 0.672 119.316 118.700 -0.092 0.000 2.235 55 N HA 0.338 5.078 4.740 0.000 0.000 0.293 55 N C -0.597 174.891 175.510 -0.037 0.000 1.083 55 N CA -0.380 52.636 53.050 -0.057 0.000 0.801 55 N CB 2.284 40.765 38.487 -0.011 0.000 1.559 55 N HN -0.099 nan 8.380 nan 0.000 0.472 56 R N 0.579 121.074 120.500 -0.008 0.000 2.540 56 R HA 0.459 4.799 4.340 0.000 0.000 0.287 56 R C -0.155 176.184 176.300 0.064 0.000 0.980 56 R CA -0.679 55.422 56.100 0.002 0.000 0.966 56 R CB 1.838 32.153 30.300 0.025 0.000 1.106 56 R HN 0.397 nan 8.270 nan 0.000 0.480 57 K N 2.781 123.195 120.400 0.023 0.000 2.656 57 K HA 0.214 4.534 4.320 0.000 0.000 0.241 57 K C -1.375 175.273 176.600 0.079 0.000 0.967 57 K CA -0.497 55.847 56.287 0.095 0.000 0.946 57 K CB 0.692 33.223 32.500 0.053 0.000 1.164 57 K HN 0.400 nan 8.250 nan 0.000 0.459 58 Y N 1.102 121.415 120.300 0.023 0.000 2.379 58 Y HA 0.192 4.742 4.550 0.000 0.000 0.337 58 Y C 0.487 176.412 175.900 0.041 0.000 1.238 58 Y CA 0.172 58.292 58.100 0.033 0.000 1.405 58 Y CB 1.514 39.992 38.460 0.031 0.000 1.310 58 Y HN 0.376 nan 8.280 nan 0.000 0.569 59 T N 2.094 116.758 114.554 0.183 0.000 3.066 59 T HA 0.452 4.802 4.350 0.000 0.000 0.318 59 T C -1.157 173.628 174.700 0.142 0.000 0.979 59 T CA -0.658 61.524 62.100 0.136 0.000 1.025 59 T CB 0.420 69.345 68.868 0.094 0.000 1.002 59 T HN 0.283 nan 8.240 nan 0.000 0.453 60 V N 3.961 123.958 119.914 0.138 0.000 2.417 60 V HA 0.535 4.655 4.120 0.000 0.000 0.291 60 V C -0.019 176.145 176.094 0.116 0.000 1.024 60 V CA -0.822 61.557 62.300 0.130 0.000 0.861 60 V CB 1.782 33.672 31.823 0.112 0.000 0.985 60 V HN 0.668 nan 8.190 nan 0.000 0.436 61 K N 3.124 123.599 120.400 0.125 0.000 2.259 61 K HA 0.856 5.176 4.320 0.000 0.000 0.252 61 K C -1.503 175.161 176.600 0.107 0.000 0.936 61 K CA -0.706 55.653 56.287 0.120 0.000 0.810 61 K CB 2.563 35.144 32.500 0.135 0.000 1.143 61 K HN 0.438 nan 8.250 nan 0.000 0.427 62 V N 2.104 122.067 119.914 0.081 0.000 2.760 62 V HA 0.302 4.422 4.120 0.000 0.000 0.309 62 V C -1.054 175.035 176.094 -0.009 0.000 1.077 62 V CA -0.871 61.459 62.300 0.048 0.000 0.910 62 V CB 2.100 33.942 31.823 0.033 0.000 1.008 62 V HN 0.757 nan 8.190 nan 0.000 0.424 63 E N 2.655 122.817 120.200 -0.063 0.000 2.216 63 E HA 0.572 4.922 4.350 0.000 0.000 0.260 63 E C -1.493 174.979 176.600 -0.213 0.000 0.880 63 E CA -0.517 55.737 56.400 -0.243 0.000 0.765 63 E CB 2.598 32.092 29.700 -0.343 0.000 1.174 63 E HN 0.419 nan 8.360 nan 0.000 0.417 64 V N 5.428 125.207 119.914 -0.225 0.000 2.398 64 V HA 0.422 4.543 4.120 0.000 0.000 0.286 64 V C -2.114 173.725 176.094 -0.425 0.000 1.026 64 V CA -1.615 60.510 62.300 -0.292 0.000 0.868 64 V CB 1.427 33.218 31.823 -0.053 0.000 0.982 64 V HN 0.570 nan 8.190 nan 0.000 0.443 65 P HA 0.498 nan 4.420 nan 0.000 0.289 65 P C -1.579 175.295 177.300 -0.709 0.000 1.293 65 P CA -1.130 61.595 63.100 -0.624 0.000 0.897 65 P CB 2.352 33.702 31.700 -0.583 0.000 1.166 66 K N 1.735 121.580 120.400 -0.926 0.000 2.339 66 K HA 0.306 4.626 4.320 0.000 0.000 0.264 66 K C -0.973 175.259 176.600 -0.615 0.000 0.986 66 K CA -0.812 54.879 56.287 -0.994 0.000 0.866 66 K CB 0.019 31.323 32.500 -1.994 0.000 1.103 66 K HN 0.137 nan 8.250 nan 0.000 0.441 67 V N 4.247 123.934 119.914 -0.378 0.000 2.420 67 V HA 0.185 4.305 4.120 0.000 0.000 0.274 67 V C 0.604 176.578 176.094 -0.200 0.000 1.003 67 V CA -0.317 61.840 62.300 -0.240 0.000 1.092 67 V CB -0.309 31.426 31.823 -0.148 0.000 1.002 67 V HN 0.818 nan 8.190 nan 0.000 0.473 68 A N 4.984 127.696 122.820 -0.181 0.000 2.409 68 A HA 0.626 4.946 4.320 0.000 0.000 0.262 68 A C 0.616 178.160 177.584 -0.066 0.000 1.113 68 A CA -0.158 51.811 52.037 -0.114 0.000 0.790 68 A CB 0.212 19.157 19.000 -0.092 0.000 1.046 68 A HN 0.798 nan 8.150 nan 0.000 0.496 75 V N -0.630 119.279 119.914 -0.009 0.000 3.562 75 V HA 0.273 4.393 4.120 0.000 0.000 0.270 75 V C 1.433 177.522 176.094 -0.008 0.000 1.418 75 V CA 1.218 63.514 62.300 -0.007 0.000 1.033 75 V CB 0.987 32.803 31.823 -0.011 0.000 0.820 75 V HN 0.450 nan 8.190 nan 0.000 0.441 76 E N -0.283 119.911 120.200 -0.010 0.000 4.795 76 E HA -0.298 4.052 4.350 0.000 0.000 0.162 76 E C 0.136 176.729 176.600 -0.011 0.000 1.142 76 E CA 1.693 58.087 56.400 -0.009 0.000 2.419 76 E CB -1.198 28.499 29.700 -0.006 0.000 1.740 76 E HN 0.405 nan 8.360 nan 0.000 0.493 77 L N 2.198 123.414 121.223 -0.011 0.000 2.261 77 L HA 0.473 4.813 4.340 0.000 0.000 0.289 77 L C -2.318 174.541 176.870 -0.019 0.000 1.059 77 L CA -1.849 52.984 54.840 -0.013 0.000 0.816 77 L CB 0.864 42.917 42.059 -0.009 0.000 1.191 77 L HN -0.065 nan 8.230 nan 0.000 0.431 78 P HA 0.165 nan 4.420 nan 0.000 0.261 78 P C -1.127 176.150 177.300 -0.038 0.000 1.183 78 P CA 0.224 63.304 63.100 -0.034 0.000 0.761 78 P CB 0.537 32.218 31.700 -0.032 0.000 0.785 79 V N -0.188 119.695 119.914 -0.052 0.000 3.253 79 V HA 0.892 5.012 4.120 0.000 0.000 0.300 79 V C -1.343 174.696 176.094 -0.092 0.000 1.398 79 V CA -1.472 60.795 62.300 -0.055 0.000 1.067 79 V CB 1.668 33.471 31.823 -0.033 0.000 1.102 79 V HN 0.468 nan 8.190 nan 0.000 0.455 80 A N 0.089 122.847 122.820 -0.104 0.000 2.317 80 A HA 0.924 5.244 4.320 0.000 0.000 0.327 80 A C 1.072 178.572 177.584 -0.140 0.000 1.178 80 A CA -0.122 51.806 52.037 -0.181 0.000 0.817 80 A CB 1.458 20.326 19.000 -0.221 0.000 1.189 80 A HN 2.301 nan 8.150 nan 0.000 0.489 81 A N 2.585 125.272 122.820 -0.222 0.000 1.972 81 A HA 0.262 4.582 4.320 0.000 0.000 0.219 81 A C 0.749 178.404 177.584 0.118 0.000 1.169 81 A CA 1.611 53.612 52.037 -0.059 0.000 0.635 81 A CB -0.361 18.602 19.000 -0.062 0.000 0.810 81 A HN 1.491 nan 8.150 nan 0.000 0.446 82 W N -3.611 117.683 121.300 -0.011 0.000 2.986 82 W HA 0.657 5.317 4.660 0.000 0.000 0.345 82 W C -1.411 175.096 176.519 -0.019 0.000 1.191 82 W CA -1.179 56.174 57.345 0.013 0.000 1.170 82 W CB 0.223 29.698 29.460 0.026 0.000 1.438 82 W HN -0.079 nan 8.180 nan 0.000 0.567 83 R N 1.340 122.096 120.500 0.427 0.000 2.725 83 R HA 0.543 4.883 4.340 0.000 0.000 0.277 83 R C -0.468 176.062 176.300 0.384 0.000 0.987 83 R CA -0.688 55.504 56.100 0.153 0.000 0.901 83 R CB 2.569 32.736 30.300 -0.222 0.000 1.207 83 R HN 0.488 nan 8.270 nan 0.000 0.463 84 S N 1.354 117.200 115.700 0.243 0.000 2.489 84 S HA 0.503 4.973 4.470 0.000 0.000 0.291 84 S C -0.957 173.731 174.600 0.148 0.000 1.151 84 S CA -0.677 57.702 58.200 0.298 0.000 1.082 84 S CB 0.708 64.060 63.200 0.255 0.000 1.019 84 S HN 0.431 nan 8.310 nan 0.000 0.492 85 Y N 2.584 122.927 120.300 0.071 0.000 2.328 85 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 85 Y C 0.340 176.265 175.900 0.042 0.000 0.966 85 Y CA -1.341 56.790 58.100 0.053 0.000 1.136 85 Y CB 1.418 39.908 38.460 0.050 0.000 1.170 85 Y HN 0.618 nan 8.280 nan 0.000 0.470 86 M N 4.303 123.994 119.600 0.153 0.000 2.423 86 M HA 0.376 4.856 4.480 0.000 0.000 0.335 86 M C -1.197 175.174 176.300 0.119 0.000 1.177 86 M CA -0.084 55.275 55.300 0.098 0.000 1.038 86 M CB 1.376 33.992 32.600 0.026 0.000 1.641 86 M HN 0.928 nan 8.290 nan 0.000 0.455 87 N N 5.859 124.622 118.700 0.105 0.000 2.655 87 N HA 0.356 5.096 4.740 0.000 0.000 0.277 87 N C -1.863 173.705 175.510 0.097 0.000 1.177 87 N CA -0.205 52.910 53.050 0.108 0.000 0.882 87 N CB 1.142 39.698 38.487 0.114 0.000 1.481 87 N HN 0.848 nan 8.380 nan 0.000 0.547 88 M N 0.967 120.626 119.600 0.100 0.000 2.602 88 M HA 0.620 5.100 4.480 0.000 0.000 0.312 88 M C -1.435 174.926 176.300 0.101 0.000 1.181 88 M CA -0.484 54.877 55.300 0.102 0.000 0.910 88 M CB 2.498 35.168 32.600 0.116 0.000 1.723 88 M HN 0.122 nan 8.290 nan 0.000 0.459 89 E N 2.336 122.591 120.200 0.092 0.000 2.185 89 E HA 0.511 4.861 4.350 0.000 0.000 0.261 89 E C -1.835 174.820 176.600 0.091 0.000 0.879 89 E CA -0.847 55.610 56.400 0.095 0.000 0.756 89 E CB 2.573 32.318 29.700 0.075 0.000 1.152 89 E HN 0.622 nan 8.360 nan 0.000 0.416 90 L N 2.538 123.830 121.223 0.116 0.000 2.307 90 L HA 0.468 4.808 4.340 0.000 0.000 0.284 90 L C -0.771 176.175 176.870 0.126 0.000 1.023 90 L CA 0.001 54.892 54.840 0.086 0.000 0.810 90 L CB 1.864 43.937 42.059 0.024 0.000 1.231 90 L HN 0.344 nan 8.230 nan 0.000 0.423 91 T N 6.368 120.972 114.554 0.082 0.000 2.829 91 T HA 0.714 5.064 4.350 0.000 0.000 0.280 91 T C -0.527 174.215 174.700 0.070 0.000 0.999 91 T CA -0.146 62.007 62.100 0.088 0.000 0.983 91 T CB 0.965 69.869 68.868 0.059 0.000 0.968 91 T HN 0.460 nan 8.240 nan 0.000 0.446 92 I N 4.161 124.782 120.570 0.086 0.000 2.548 92 I HA 0.317 4.487 4.170 0.000 0.000 0.287 92 I C -2.567 173.568 176.117 0.030 0.000 1.103 92 I CA -2.483 58.852 61.300 0.059 0.000 1.049 92 I CB 2.776 40.816 38.000 0.067 0.000 1.232 92 I HN 0.341 nan 8.210 nan 0.000 0.429 93 P HA 0.017 nan 4.420 nan 0.000 0.269 93 P C 0.972 178.170 177.300 -0.169 0.000 1.217 93 P CA -0.185 62.878 63.100 -0.062 0.000 0.783 93 P CB 0.790 32.548 31.700 0.097 0.000 0.898 94 V N 1.061 120.693 119.914 -0.470 0.000 2.427 94 V HA -0.216 3.904 4.120 0.000 0.000 0.248 94 V C 1.518 177.427 176.094 -0.308 0.000 1.051 94 V CA 1.807 63.839 62.300 -0.447 0.000 1.048 94 V CB -1.385 30.046 31.823 -0.654 0.000 0.666 94 V HN 0.491 nan 8.190 nan 0.000 0.456 95 F N 1.329 121.291 119.950 0.021 0.000 2.773 95 F HA 0.307 4.834 4.527 0.000 0.000 0.299 95 F C 1.382 177.191 175.800 0.015 0.000 1.204 95 F CA -0.089 57.921 58.000 0.016 0.000 1.454 95 F CB -1.402 37.605 39.000 0.012 0.000 1.117 95 F HN 0.044 nan 8.300 nan 0.000 0.590 96 A N 0.848 123.743 122.820 0.125 0.000 2.409 96 A HA 0.426 4.746 4.320 0.000 0.000 0.267 96 A C 0.781 178.405 177.584 0.066 0.000 1.127 96 A CA -0.243 51.847 52.037 0.088 0.000 0.795 96 A CB -0.241 18.791 19.000 0.054 0.000 1.061 96 A HN 0.304 nan 8.150 nan 0.000 0.502 97 T N 0.612 115.201 114.554 0.058 0.000 2.868 97 T HA 0.146 4.496 4.350 0.000 0.000 0.292 97 T C 0.911 175.629 174.700 0.030 0.000 1.028 97 T CA 0.098 62.224 62.100 0.043 0.000 1.059 97 T CB 0.330 69.219 68.868 0.036 0.000 0.991 97 T HN 0.613 nan 8.240 nan 0.000 0.531 98 N N 0.580 119.295 118.700 0.026 0.000 2.205 98 N HA -0.117 4.623 4.740 0.000 0.000 0.186 98 N C 1.111 176.627 175.510 0.010 0.000 1.015 98 N CA 1.262 54.323 53.050 0.019 0.000 0.862 98 N CB -0.160 38.339 38.487 0.019 0.000 0.986 98 N HN 0.644 nan 8.380 nan 0.000 0.429 99 D N 0.466 120.873 120.400 0.012 0.000 2.117 99 D HA -0.120 4.520 4.640 0.000 0.000 0.197 99 D C 1.313 177.614 176.300 0.003 0.000 0.987 99 D CA 0.951 54.955 54.000 0.006 0.000 0.829 99 D CB -0.202 40.602 40.800 0.008 0.000 0.961 99 D HN 0.203 nan 8.370 nan 0.000 0.460 100 D N -0.352 120.053 120.400 0.010 0.000 2.097 100 D HA -0.113 4.527 4.640 0.000 0.000 0.195 100 D C 2.209 178.506 176.300 -0.007 0.000 0.989 100 D CA 0.613 54.617 54.000 0.007 0.000 0.827 100 D CB -0.611 40.203 40.800 0.024 0.000 0.966 100 D HN 0.232 nan 8.370 nan 0.000 0.456 101 C N 1.397 120.691 119.300 -0.009 0.000 2.398 101 C HA -0.147 4.313 4.460 0.000 0.000 0.276 101 C C 2.927 177.891 174.990 -0.045 0.000 1.222 101 C CA 0.835 59.833 59.018 -0.033 0.000 1.746 101 C CB -1.113 26.609 27.740 -0.029 0.000 2.039 101 C HN 0.386 nan 8.230 nan 0.000 0.470 102 A N 0.257 123.059 122.820 -0.030 0.000 1.869 102 A HA -0.240 4.080 4.320 0.000 0.000 0.218 102 A C 2.033 179.596 177.584 -0.035 0.000 1.203 102 A CA 2.215 54.233 52.037 -0.031 0.000 0.638 102 A CB -0.968 18.021 19.000 -0.019 0.000 0.831 102 A HN 0.482 nan 8.150 nan 0.000 0.450 103 L N -0.056 121.151 121.223 -0.027 0.000 1.976 103 L HA -0.261 4.079 4.340 0.000 0.000 0.223 103 L C 2.455 179.302 176.870 -0.038 0.000 1.081 103 L CA 2.373 57.197 54.840 -0.028 0.000 0.784 103 L CB -0.492 41.555 42.059 -0.020 0.000 0.896 103 L HN 0.528 nan 8.230 nan 0.000 0.438 104 I N -1.822 118.722 120.570 -0.043 0.000 2.113 104 I HA -0.406 3.764 4.170 0.000 0.000 0.242 104 I C 2.366 178.444 176.117 -0.066 0.000 1.064 104 I CA 1.721 62.987 61.300 -0.056 0.000 1.320 104 I CB -0.601 37.359 38.000 -0.066 0.000 1.028 104 I HN 0.146 nan 8.210 nan 0.000 0.406 105 V N 0.860 120.731 119.914 -0.072 0.000 2.252 105 V HA -0.342 3.778 4.120 0.000 0.000 0.249 105 V C 2.491 178.555 176.094 -0.050 0.000 1.056 105 V CA 2.026 64.284 62.300 -0.069 0.000 1.022 105 V CB -0.734 31.047 31.823 -0.069 0.000 0.641 105 V HN 0.407 nan 8.190 nan 0.000 0.445 106 K N 0.052 120.425 120.400 -0.044 0.000 2.020 106 K HA -0.257 4.063 4.320 0.000 0.000 0.212 106 K C 2.344 178.914 176.600 -0.050 0.000 1.050 106 K CA 1.729 57.993 56.287 -0.038 0.000 0.929 106 K CB -0.647 31.833 32.500 -0.034 0.000 0.714 106 K HN 0.478 nan 8.250 nan 0.000 0.443 107 A N 1.923 124.708 122.820 -0.059 0.000 1.915 107 A HA -0.236 4.084 4.320 0.000 0.000 0.220 107 A C 2.189 179.703 177.584 -0.117 0.000 1.198 107 A CA 1.742 53.730 52.037 -0.081 0.000 0.647 107 A CB -0.935 18.020 19.000 -0.075 0.000 0.825 107 A HN 0.202 nan 8.150 nan 0.000 0.456 108 L N -1.204 119.961 121.223 -0.097 0.000 1.955 108 L HA -0.305 4.035 4.340 0.000 0.000 0.213 108 L C 2.944 179.762 176.870 -0.086 0.000 1.072 108 L CA 2.100 56.876 54.840 -0.108 0.000 0.755 108 L CB -1.250 40.811 42.059 0.002 0.000 0.888 108 L HN 0.524 nan 8.230 nan 0.000 0.432 109 Q N 0.003 119.805 119.800 0.003 0.000 2.118 109 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 109 Q C 2.176 178.181 176.000 0.008 0.000 0.998 109 Q CA 1.801 57.632 55.803 0.045 0.000 0.872 109 Q CB -0.670 28.077 28.738 0.014 0.000 0.925 109 Q HN 0.692 nan 8.270 nan 0.000 0.414 110 G N 1.071 109.838 108.800 -0.056 0.000 2.511 110 G HA2 -0.371 3.589 3.960 0.000 0.000 0.216 110 G HA3 -0.371 3.589 3.960 0.000 0.000 0.216 110 G C 1.512 176.334 174.900 -0.131 0.000 1.218 110 G CA 1.965 47.020 45.100 -0.075 0.000 0.788 110 G HN 0.539 nan 8.290 nan 0.000 0.560 111 T N -1.116 113.271 114.554 -0.277 0.000 2.792 111 T HA -0.182 4.168 4.350 0.000 0.000 0.268 111 T C 1.904 176.355 174.700 -0.414 0.000 1.059 111 T CA 1.824 63.661 62.100 -0.439 0.000 1.136 111 T CB -0.405 68.015 68.868 -0.747 0.000 0.846 111 T HN 0.128 nan 8.240 nan 0.000 0.489 112 F N 1.061 121.004 119.950 -0.011 0.000 2.731 112 F HA 0.481 5.008 4.527 0.000 0.000 0.298 112 F C 1.129 176.925 175.800 -0.006 0.000 1.106 112 F CA -1.302 56.694 58.000 -0.006 0.000 1.329 112 F CB -0.179 38.819 39.000 -0.003 0.000 1.100 112 F HN 0.129 nan 8.300 nan 0.000 0.592 113 K N 2.002 122.480 120.400 0.131 0.000 2.524 113 K HA 0.001 4.321 4.320 0.000 0.000 0.279 113 K C 0.162 176.803 176.600 0.068 0.000 0.993 113 K CA 0.090 56.425 56.287 0.079 0.000 1.030 113 K CB 0.420 32.939 32.500 0.033 0.000 0.891 113 K HN 0.130 nan 8.250 nan 0.000 0.488 114 T N 2.029 116.617 114.554 0.056 0.000 2.939 114 T HA 0.189 4.539 4.350 0.000 0.000 0.319 114 T C 1.263 175.981 174.700 0.030 0.000 1.082 114 T CA 0.055 62.182 62.100 0.044 0.000 1.133 114 T CB 0.685 69.572 68.868 0.033 0.000 1.019 114 T HN 0.889 nan 8.240 nan 0.000 0.548 115 G N 2.399 111.215 108.800 0.026 0.000 2.383 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.229 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.229 115 G C 0.216 175.119 174.900 0.004 0.000 1.089 115 G CA -0.192 44.916 45.100 0.014 0.000 0.640 115 G HN 0.770 nan 8.290 nan 0.000 0.510 116 N N 2.284 120.988 118.700 0.007 0.000 2.525 116 N HA 0.420 5.160 4.740 0.000 0.000 0.271 116 N C -0.946 174.557 175.510 -0.013 0.000 1.194 116 N CA -1.133 51.911 53.050 -0.010 0.000 0.964 116 N CB 1.062 39.539 38.487 -0.017 0.000 1.126 116 N HN 0.088 nan 8.380 nan 0.000 0.452 117 P HA -0.238 nan 4.420 nan 0.000 0.209 117 P C 1.409 178.692 177.300 -0.028 0.000 1.080 117 P CA 1.494 64.557 63.100 -0.063 0.000 0.971 117 P CB 0.136 31.789 31.700 -0.078 0.000 0.768 118 I N -1.113 119.450 120.570 -0.012 0.000 2.113 118 I HA -0.371 3.799 4.170 0.000 0.000 0.242 118 I C 2.393 178.572 176.117 0.104 0.000 1.057 118 I CA 2.040 63.366 61.300 0.043 0.000 1.314 118 I CB -1.134 36.889 38.000 0.038 0.000 1.022 118 I HN -0.017 nan 8.210 nan 0.000 0.408 119 A N 1.050 123.944 122.820 0.123 0.000 1.851 119 A HA -0.280 4.040 4.320 0.000 0.000 0.216 119 A C 2.458 180.091 177.584 0.081 0.000 1.195 119 A CA 3.055 55.177 52.037 0.141 0.000 0.622 119 A CB -1.455 17.623 19.000 0.130 0.000 0.831 119 A HN 0.572 nan 8.150 nan 0.000 0.444 120 T N -1.893 112.690 114.554 0.049 0.000 2.881 120 T HA 0.095 4.445 4.350 0.000 0.000 0.270 120 T C 1.863 176.592 174.700 0.048 0.000 1.068 120 T CA 1.668 63.791 62.100 0.040 0.000 1.131 120 T CB -0.581 68.297 68.868 0.017 0.000 0.871 120 T HN 0.614 nan 8.240 nan 0.000 0.479 121 A N 2.232 125.074 122.820 0.037 0.000 1.835 121 A HA 0.087 4.407 4.320 0.000 0.000 0.215 121 A C 2.371 179.998 177.584 0.072 0.000 1.199 121 A CA 1.512 53.580 52.037 0.051 0.000 0.615 121 A CB -0.990 18.027 19.000 0.029 0.000 0.838 121 A HN 0.535 nan 8.150 nan 0.000 0.444 122 I N 0.151 120.763 120.570 0.070 0.000 2.145 122 I HA -0.353 3.817 4.170 0.000 0.000 0.244 122 I C 2.756 178.907 176.117 0.058 0.000 1.075 122 I CA 1.397 62.736 61.300 0.064 0.000 1.332 122 I CB -0.399 37.640 38.000 0.066 0.000 1.033 122 I HN 0.358 nan 8.210 nan 0.000 0.410 123 A N 0.209 123.065 122.820 0.059 0.000 2.259 123 A HA 0.129 4.450 4.320 0.000 0.000 0.212 123 A C 1.988 179.606 177.584 0.057 0.000 1.178 123 A CA 1.552 53.622 52.037 0.055 0.000 0.734 123 A CB -0.532 18.499 19.000 0.052 0.000 0.774 123 A HN 0.497 nan 8.150 nan 0.000 0.481 124 A N -1.646 121.213 122.820 0.066 0.000 2.545 124 A HA 0.416 4.736 4.320 0.000 0.000 0.263 124 A C 0.615 178.233 177.584 0.058 0.000 1.202 124 A CA 0.393 52.471 52.037 0.068 0.000 0.959 124 A CB -0.543 18.516 19.000 0.098 0.000 1.124 124 A HN 0.550 nan 8.150 nan 0.000 0.543 125 N N -0.579 118.150 118.700 0.049 0.000 2.714 125 N HA -0.149 4.591 4.740 0.000 0.000 0.250 125 N C -0.459 175.079 175.510 0.046 0.000 1.117 125 N CA 0.669 53.737 53.050 0.031 0.000 0.719 125 N CB -0.672 37.821 38.487 0.011 0.000 1.081 125 N HN 0.401 nan 8.380 nan 0.000 0.557 126 S N -1.396 114.352 115.700 0.081 0.000 2.568 126 S HA 0.724 5.194 4.470 0.000 0.000 0.302 126 S C 0.873 175.552 174.600 0.131 0.000 1.082 126 S CA -0.394 57.881 58.200 0.125 0.000 1.009 126 S CB 2.014 65.348 63.200 0.222 0.000 1.069 126 S HN 0.391 nan 8.310 nan 0.000 0.500 127 G N 0.882 109.772 108.800 0.150 0.000 2.714 127 G HA2 0.539 4.499 3.960 0.000 0.000 0.197 127 G HA3 0.539 4.499 3.960 0.000 0.000 0.197 127 G C -0.487 174.495 174.900 0.137 0.000 1.449 127 G CA -0.417 44.753 45.100 0.118 0.000 1.065 127 G HN 0.518 nan 8.290 nan 0.000 0.575 128 I N 0.132 120.756 120.570 0.091 0.000 2.577 128 I HA 0.527 4.697 4.170 0.000 0.000 0.305 128 I C -0.316 175.874 176.117 0.122 0.000 0.986 128 I CA -0.643 60.652 61.300 -0.008 0.000 1.189 128 I CB 0.917 38.896 38.000 -0.035 0.000 1.355 128 I HN 0.668 nan 8.210 nan 0.000 0.476 129 Y N 0.000 120.304 120.300 0.006 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 129 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758