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 2c4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS 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 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 S N 1.240 116.967 115.700 0.045 0.000 2.596 2 S HA 0.088 4.558 4.470 -0.000 0.000 0.298 2 S C 1.188 175.838 174.600 0.082 0.000 1.255 2 S CA 0.948 59.183 58.200 0.059 0.000 1.083 2 S CB -0.186 63.040 63.200 0.044 0.000 0.837 2 S HN 1.052 nan 8.310 nan 0.000 0.499 3 N N 4.430 123.199 118.700 0.116 0.000 2.205 3 N HA 0.075 4.815 4.740 -0.000 0.000 0.201 3 N C -0.214 175.472 175.510 0.294 0.000 1.128 3 N CA -0.253 52.889 53.050 0.152 0.000 0.867 3 N CB -0.021 38.537 38.487 0.118 0.000 0.996 3 N HN 0.472 nan 8.380 nan 0.000 0.503 4 F N 3.394 123.375 119.950 0.053 0.000 2.661 4 F HA 0.357 4.884 4.527 -0.000 0.000 0.356 4 F C 0.100 175.962 175.800 0.102 0.000 1.244 4 F CA -1.069 56.957 58.000 0.044 0.000 1.290 4 F CB -1.115 37.724 39.000 -0.268 0.000 1.677 4 F HN 0.081 nan 8.300 nan 0.000 0.649 5 T N 0.718 115.512 114.554 0.400 0.000 2.907 5 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 5 T C -0.424 174.567 174.700 0.486 0.000 1.066 5 T CA -0.984 61.260 62.100 0.239 0.000 1.012 5 T CB 1.722 70.685 68.868 0.159 0.000 1.184 5 T HN 0.452 nan 8.240 nan 0.000 0.522 6 Q N 0.625 120.591 119.800 0.278 0.000 2.395 6 Q HA 0.465 4.805 4.340 -0.000 0.000 0.271 6 Q C -1.192 174.986 176.000 0.296 0.000 1.026 6 Q CA -0.391 55.568 55.803 0.260 0.000 0.900 6 Q CB 0.144 28.935 28.738 0.089 0.000 1.266 6 Q HN 0.679 nan 8.270 nan 0.000 0.430 7 F N -0.412 119.535 119.950 -0.005 0.000 2.686 7 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 7 F C -1.821 173.921 175.800 -0.097 0.000 1.128 7 F CA -1.343 56.615 58.000 -0.070 0.000 0.946 7 F CB 0.702 39.626 39.000 -0.127 0.000 1.336 7 F HN 0.148 nan 8.300 nan 0.000 0.457 8 V N 3.537 123.466 119.914 0.025 0.000 2.408 8 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 8 V C 0.637 176.681 176.094 -0.084 0.000 1.047 8 V CA -0.108 62.131 62.300 -0.101 0.000 0.937 8 V CB 0.658 32.461 31.823 -0.034 0.000 0.999 8 V HN 0.901 nan 8.190 nan 0.000 0.472 9 L N 6.556 127.602 121.223 -0.296 0.000 2.102 9 L HA 0.233 4.573 4.340 -0.000 0.000 0.202 9 L C 0.805 177.594 176.870 -0.135 0.000 1.076 9 L CA 1.735 56.452 54.840 -0.205 0.000 0.761 9 L CB 0.447 42.292 42.059 -0.357 0.000 0.921 9 L HN 0.431 nan 8.230 nan 0.000 0.444 10 V N 1.333 121.114 119.914 -0.221 0.000 2.334 10 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 10 V C -1.077 174.949 176.094 -0.113 0.000 1.016 10 V CA -0.808 61.399 62.300 -0.155 0.000 0.832 10 V CB 1.010 32.702 31.823 -0.217 0.000 0.999 10 V HN 0.196 nan 8.190 nan 0.000 0.439 11 D N 4.138 124.502 120.400 -0.061 0.000 2.396 11 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 11 D C 0.364 176.645 176.300 -0.032 0.000 1.121 11 D CA -0.109 53.865 54.000 -0.044 0.000 0.853 11 D CB 0.695 41.480 40.800 -0.025 0.000 1.043 11 D HN 0.382 nan 8.370 nan 0.000 0.500 12 N N 2.984 121.663 118.700 -0.034 0.000 2.453 12 N HA 0.227 4.967 4.740 -0.000 0.000 0.270 12 N C 0.383 175.883 175.510 -0.017 0.000 1.195 12 N CA 0.013 53.050 53.050 -0.022 0.000 0.902 12 N CB 0.834 39.308 38.487 -0.021 0.000 1.186 12 N HN 0.680 nan 8.380 nan 0.000 0.510 13 G N 0.538 109.328 108.800 -0.017 0.000 2.359 13 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.298 13 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.298 13 G C 1.135 176.026 174.900 -0.014 0.000 1.030 13 G CA 0.767 45.859 45.100 -0.013 0.000 1.149 13 G HN 0.672 nan 8.290 nan 0.000 0.512 14 G N -0.974 107.815 108.800 -0.018 0.000 2.779 14 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.230 14 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.230 14 G C 0.823 175.711 174.900 -0.019 0.000 1.243 14 G CA 1.182 46.272 45.100 -0.018 0.000 0.769 14 G HN 1.894 nan 8.290 nan 0.000 0.516 15 T N 1.029 115.574 114.554 -0.016 0.000 2.743 15 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 15 T C 1.091 175.781 174.700 -0.017 0.000 0.972 15 T CA 1.506 63.597 62.100 -0.015 0.000 0.967 15 T CB 0.467 69.329 68.868 -0.009 0.000 0.926 15 T HN 2.145 nan 8.240 nan 0.000 0.459 16 G N 4.238 113.026 108.800 -0.021 0.000 2.132 16 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.228 16 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.228 16 G C -0.222 174.653 174.900 -0.042 0.000 1.000 16 G CA -0.371 44.716 45.100 -0.022 0.000 0.693 16 G HN 0.685 nan 8.290 nan 0.000 0.515 17 D N -0.361 120.006 120.400 -0.054 0.000 2.399 17 D HA 0.430 5.070 4.640 -0.000 0.000 0.241 17 D C 0.574 176.798 176.300 -0.127 0.000 1.133 17 D CA 0.120 54.070 54.000 -0.084 0.000 0.890 17 D CB 1.642 42.399 40.800 -0.071 0.000 1.201 17 D HN 0.138 nan 8.370 nan 0.000 0.432 18 V N 2.473 122.263 119.914 -0.206 0.000 2.347 18 V HA 0.260 4.380 4.120 -0.000 0.000 0.280 18 V C 0.482 176.389 176.094 -0.312 0.000 1.021 18 V CA -0.446 61.666 62.300 -0.314 0.000 0.847 18 V CB 1.538 32.982 31.823 -0.632 0.000 0.990 18 V HN 0.475 nan 8.190 nan 0.000 0.444 19 T N 4.458 118.868 114.554 -0.240 0.000 2.902 19 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 19 T C -0.515 174.029 174.700 -0.261 0.000 1.009 19 T CA -0.259 61.697 62.100 -0.240 0.000 1.051 19 T CB 1.870 70.653 68.868 -0.141 0.000 0.999 19 T HN 0.349 nan 8.240 nan 0.000 0.474 20 V N 2.150 121.843 119.914 -0.369 0.000 2.588 20 V HA 0.810 4.930 4.120 -0.000 0.000 0.304 20 V C -0.469 175.571 176.094 -0.090 0.000 1.042 20 V CA -0.541 61.590 62.300 -0.282 0.000 0.877 20 V CB 1.595 33.104 31.823 -0.523 0.000 0.996 20 V HN 1.085 nan 8.190 nan 0.000 0.425 21 A N 6.980 129.858 122.820 0.097 0.000 2.380 21 A HA 0.964 5.284 4.320 -0.000 0.000 0.315 21 A C -2.947 174.709 177.584 0.121 0.000 1.101 21 A CA -2.087 50.043 52.037 0.155 0.000 0.771 21 A CB 1.848 20.860 19.000 0.021 0.000 1.287 21 A HN 0.623 nan 8.150 nan 0.000 0.436 22 P HA 0.008 nan 4.420 nan 0.000 0.260 22 P C 0.555 177.700 177.300 -0.258 0.000 1.172 22 P CA 0.964 63.703 63.100 -0.603 0.000 0.760 22 P CB 0.701 31.673 31.700 -1.215 0.000 0.773 23 S N 0.982 116.619 115.700 -0.104 0.000 2.679 23 S HA 0.247 4.717 4.470 -0.000 0.000 0.258 23 S C 0.304 174.934 174.600 0.050 0.000 1.068 23 S CA -0.196 57.999 58.200 -0.007 0.000 1.115 23 S CB 0.026 63.254 63.200 0.046 0.000 1.078 23 S HN 0.429 nan 8.310 nan 0.000 0.603 24 N N -0.450 118.320 118.700 0.118 0.000 2.815 24 N HA 0.410 5.150 4.740 -0.000 0.000 0.253 24 N C -2.101 173.588 175.510 0.298 0.000 1.202 24 N CA -0.550 52.597 53.050 0.163 0.000 0.925 24 N CB 1.289 39.845 38.487 0.114 0.000 1.622 24 N HN 0.051 nan 8.380 nan 0.000 0.497 25 F N 1.210 121.185 119.950 0.042 0.000 2.856 25 F HA 0.558 5.085 4.527 0.000 0.000 0.333 25 F C 0.010 175.791 175.800 -0.031 0.000 1.200 25 F CA -0.375 57.615 58.000 -0.016 0.000 1.128 25 F CB 0.050 39.081 39.000 0.052 0.000 1.172 25 F HN 0.566 nan 8.300 nan 0.000 0.511 26 A N 1.211 124.030 122.820 -0.003 0.000 2.524 26 A HA 0.257 4.577 4.320 -0.000 0.000 0.250 26 A C 1.010 178.491 177.584 -0.171 0.000 1.078 26 A CA 0.587 52.573 52.037 -0.084 0.000 0.761 26 A CB -0.256 18.731 19.000 -0.022 0.000 1.012 26 A HN 0.523 nan 8.150 nan 0.000 0.500 27 N N 1.024 119.594 118.700 -0.217 0.000 2.776 27 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 27 N C 0.970 176.303 175.510 -0.296 0.000 1.112 27 N CA 1.882 54.805 53.050 -0.212 0.000 0.733 27 N CB -1.301 37.111 38.487 -0.124 0.000 1.097 27 N HN 2.060 nan 8.380 nan 0.000 0.558 28 G N -1.704 106.767 108.800 -0.548 0.000 2.184 28 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 28 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 28 G C 0.100 174.771 174.900 -0.381 0.000 0.975 28 G CA 0.500 45.238 45.100 -0.604 0.000 0.642 28 G HN 0.460 nan 8.290 nan 0.000 0.536 29 V N 1.701 121.460 119.914 -0.258 0.000 2.368 29 V HA 0.658 4.778 4.120 -0.000 0.000 0.266 29 V C 0.920 177.007 176.094 -0.011 0.000 1.045 29 V CA -0.227 62.025 62.300 -0.080 0.000 0.899 29 V CB 0.873 32.678 31.823 -0.031 0.000 1.006 29 V HN 0.967 nan 8.190 nan 0.000 0.470 30 A N 4.845 127.660 122.820 -0.009 0.000 2.401 30 A HA 0.595 4.915 4.320 -0.000 0.000 0.259 30 A C 0.091 177.593 177.584 -0.137 0.000 1.103 30 A CA -0.266 51.613 52.037 -0.263 0.000 0.789 30 A CB 0.448 18.916 19.000 -0.887 0.000 1.035 30 A HN 0.869 nan 8.150 nan 0.000 0.491 31 E N 2.276 122.425 120.200 -0.085 0.000 2.266 31 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 31 E C -1.703 174.967 176.600 0.116 0.000 0.879 31 E CA -0.597 55.884 56.400 0.135 0.000 0.762 31 E CB 1.296 31.089 29.700 0.156 0.000 1.199 31 E HN 0.737 nan 8.360 nan 0.000 0.422 32 W N 5.247 126.702 121.300 0.258 0.000 2.883 32 W HA 0.504 5.164 4.660 -0.000 0.000 0.335 32 W C -0.402 176.175 176.519 0.097 0.000 1.083 32 W CA -0.724 56.729 57.345 0.180 0.000 1.233 32 W CB 1.687 31.266 29.460 0.198 0.000 1.412 32 W HN 0.502 nan 8.180 nan 0.000 0.490 33 I N -0.236 120.489 120.570 0.257 0.000 2.969 33 I HA 0.631 4.801 4.170 -0.000 0.000 0.307 33 I C 0.171 176.349 176.117 0.102 0.000 1.149 33 I CA -0.866 60.534 61.300 0.167 0.000 1.008 33 I CB 1.930 40.006 38.000 0.127 0.000 1.232 33 I HN 0.207 nan 8.210 nan 0.000 0.435 34 S N 1.695 117.456 115.700 0.102 0.000 2.655 34 S HA 0.296 4.766 4.470 -0.000 0.000 0.265 34 S C 0.361 174.993 174.600 0.054 0.000 1.240 34 S CA -0.560 57.675 58.200 0.059 0.000 0.986 34 S CB 1.408 64.681 63.200 0.121 0.000 0.985 34 S HN 0.718 nan 8.310 nan 0.000 0.562 35 S N 2.018 117.736 115.700 0.029 0.000 3.919 35 S HA 0.293 4.763 4.470 -0.000 0.000 0.245 35 S C -0.508 174.110 174.600 0.029 0.000 1.344 35 S CA -0.558 57.655 58.200 0.021 0.000 0.896 35 S CB -1.941 61.262 63.200 0.004 0.000 1.557 35 S HN 0.634 nan 8.310 nan 0.000 0.468 36 N N 0.388 119.109 118.700 0.036 0.000 2.972 36 N HA 0.296 5.036 4.740 -0.000 0.000 0.262 36 N C -0.999 174.520 175.510 0.015 0.000 1.478 36 N CA -0.615 52.452 53.050 0.027 0.000 0.841 36 N CB 1.614 40.126 38.487 0.042 0.000 1.512 36 N HN 0.497 nan 8.380 nan 0.000 0.548 37 S N -0.297 115.403 115.700 -0.001 0.000 2.593 37 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 37 S C 1.043 175.643 174.600 0.001 0.000 1.334 37 S CA -0.400 57.796 58.200 -0.006 0.000 1.015 37 S CB 1.217 64.402 63.200 -0.025 0.000 0.912 37 S HN 0.458 nan 8.310 nan 0.000 0.541 38 R N 0.849 121.354 120.500 0.009 0.000 2.237 38 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 38 R C 2.274 178.580 176.300 0.011 0.000 1.080 38 R CA 1.186 57.298 56.100 0.021 0.000 0.995 38 R CB -0.515 29.804 30.300 0.032 0.000 0.875 38 R HN 0.899 nan 8.270 nan 0.000 0.462 39 S N 0.037 115.731 115.700 -0.009 0.000 2.461 39 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 39 S C 1.505 176.077 174.600 -0.046 0.000 1.005 39 S CA 0.465 58.653 58.200 -0.021 0.000 0.942 39 S CB 0.239 63.414 63.200 -0.042 0.000 0.776 39 S HN 0.330 nan 8.310 nan 0.000 0.514 40 Q N 0.448 120.215 119.800 -0.054 0.000 2.171 40 Q HA 0.515 4.855 4.340 -0.000 0.000 0.218 40 Q C 0.270 176.227 176.000 -0.072 0.000 0.822 40 Q CA -0.097 55.660 55.803 -0.076 0.000 0.987 40 Q CB 1.054 29.743 28.738 -0.081 0.000 1.144 40 Q HN 0.633 nan 8.270 nan 0.000 0.494 41 A N 0.329 123.128 122.820 -0.034 0.000 2.287 41 A HA 0.423 4.743 4.320 -0.000 0.000 0.273 41 A C -1.044 176.527 177.584 -0.022 0.000 1.091 41 A CA -0.216 51.833 52.037 0.020 0.000 0.817 41 A CB 0.258 19.294 19.000 0.061 0.000 1.069 41 A HN 0.211 nan 8.150 nan 0.000 0.492 42 Y N 0.468 120.767 120.300 -0.002 0.000 2.327 42 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 42 Y C 0.582 176.498 175.900 0.027 0.000 1.035 42 Y CA 0.505 58.602 58.100 -0.006 0.000 1.165 42 Y CB 1.262 39.703 38.460 -0.031 0.000 1.181 42 Y HN 0.676 nan 8.280 nan 0.000 0.494 43 K N 2.377 122.881 120.400 0.174 0.000 2.371 43 K HA 0.816 5.136 4.320 -0.000 0.000 0.251 43 K C -1.989 174.743 176.600 0.220 0.000 0.934 43 K CA -0.694 55.707 56.287 0.190 0.000 0.798 43 K CB 1.510 34.102 32.500 0.152 0.000 1.204 43 K HN 0.468 nan 8.250 nan 0.000 0.427 44 V N 2.611 122.711 119.914 0.310 0.000 2.686 44 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 44 V C -0.729 175.674 176.094 0.515 0.000 1.065 44 V CA -0.724 61.791 62.300 0.359 0.000 0.894 44 V CB 1.868 33.883 31.823 0.321 0.000 1.004 44 V HN 1.023 nan 8.190 nan 0.000 0.424 45 T N 0.362 115.155 114.554 0.398 0.000 2.906 45 T HA 0.779 5.129 4.350 -0.000 0.000 0.295 45 T C -0.885 174.024 174.700 0.348 0.000 1.061 45 T CA -0.782 61.545 62.100 0.378 0.000 1.000 45 T CB 1.820 70.828 68.868 0.233 0.000 1.103 45 T HN 0.954 nan 8.240 nan 0.000 0.486 46 C N 2.422 121.921 119.300 0.332 0.000 2.985 46 C HA 0.904 5.364 4.460 -0.000 0.000 0.332 46 C C -0.987 174.115 174.990 0.188 0.000 1.164 46 C CA 0.195 59.383 59.018 0.282 0.000 1.347 46 C CB 0.638 28.605 27.740 0.379 0.000 1.764 46 C HN 1.534 nan 8.230 nan 0.000 0.489 47 S N 3.569 119.361 115.700 0.153 0.000 2.570 47 S HA 0.885 5.355 4.470 -0.000 0.000 0.270 47 S C -1.404 173.190 174.600 -0.011 0.000 1.149 47 S CA -0.600 57.634 58.200 0.056 0.000 0.837 47 S CB 1.243 64.447 63.200 0.007 0.000 1.124 47 S HN 1.388 nan 8.310 nan 0.000 0.465 48 V N 0.936 120.767 119.914 -0.137 0.000 2.823 48 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 48 V C -0.265 175.689 176.094 -0.234 0.000 1.072 48 V CA -0.977 61.108 62.300 -0.358 0.000 0.937 48 V CB 1.546 33.014 31.823 -0.592 0.000 1.013 48 V HN 1.285 nan 8.190 nan 0.000 0.430 49 R N 1.733 122.092 120.500 -0.235 0.000 2.716 49 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 49 R C -1.389 174.827 176.300 -0.141 0.000 1.028 49 R CA -1.000 55.008 56.100 -0.152 0.000 0.883 49 R CB 1.927 32.165 30.300 -0.104 0.000 1.250 49 R HN 0.573 nan 8.270 nan 0.000 0.465 50 Q N 1.266 121.003 119.800 -0.106 0.000 2.441 50 Q HA 0.176 4.516 4.340 -0.000 0.000 0.234 50 Q C 0.235 176.193 176.000 -0.069 0.000 1.078 50 Q CA 0.043 55.792 55.803 -0.090 0.000 0.907 50 Q CB 1.270 29.960 28.738 -0.080 0.000 1.269 50 Q HN 0.785 nan 8.270 nan 0.000 0.502 51 S N 1.829 117.492 115.700 -0.062 0.000 2.382 51 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 51 S C 0.823 175.403 174.600 -0.034 0.000 1.027 51 S CA 0.773 58.948 58.200 -0.042 0.000 0.991 51 S CB -0.199 62.983 63.200 -0.030 0.000 0.823 51 S HN 0.687 nan 8.310 nan 0.000 0.469 52 S N -0.817 114.861 115.700 -0.038 0.000 2.790 52 S HA 0.798 5.268 4.470 -0.000 0.000 0.292 52 S C 0.759 175.334 174.600 -0.042 0.000 1.197 52 S CA -0.380 57.801 58.200 -0.031 0.000 0.851 52 S CB 0.767 63.957 63.200 -0.018 0.000 1.217 52 S HN 0.506 nan 8.310 nan 0.000 0.526 53 A N -0.000 122.800 122.820 -0.034 0.000 2.015 53 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 53 A C 2.038 179.580 177.584 -0.069 0.000 1.163 53 A CA 1.890 53.901 52.037 -0.043 0.000 0.646 53 A CB -0.970 18.016 19.000 -0.023 0.000 0.806 53 A HN 0.731 nan 8.150 nan 0.000 0.448 54 Q N -0.356 119.414 119.800 -0.050 0.000 2.376 54 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 54 Q C -0.398 175.543 176.000 -0.098 0.000 0.921 54 Q CA 0.417 56.180 55.803 -0.067 0.000 0.911 54 Q CB 0.325 29.077 28.738 0.025 0.000 1.032 54 Q HN 0.617 nan 8.270 nan 0.000 0.510 55 N N -0.185 118.474 118.700 -0.067 0.000 2.312 55 N HA 0.395 5.135 4.740 -0.000 0.000 0.296 55 N C -1.123 174.346 175.510 -0.067 0.000 1.193 55 N CA -0.524 52.493 53.050 -0.056 0.000 0.773 55 N CB 1.592 40.069 38.487 -0.017 0.000 1.435 55 N HN -0.032 nan 8.380 nan 0.000 0.484 56 R N 0.528 120.991 120.500 -0.061 0.000 2.778 56 R HA 0.470 4.810 4.340 -0.000 0.000 0.277 56 R C -0.575 175.687 176.300 -0.064 0.000 0.977 56 R CA -0.680 55.367 56.100 -0.089 0.000 0.950 56 R CB 2.199 32.437 30.300 -0.104 0.000 1.165 56 R HN 0.492 nan 8.270 nan 0.000 0.474 57 K N 2.267 122.597 120.400 -0.117 0.000 2.535 57 K HA 0.259 4.579 4.320 -0.000 0.000 0.250 57 K C -1.750 174.786 176.600 -0.107 0.000 0.948 57 K CA -0.551 55.707 56.287 -0.048 0.000 0.796 57 K CB 1.252 33.741 32.500 -0.018 0.000 1.216 57 K HN 0.445 nan 8.250 nan 0.000 0.432 58 Y N 1.342 121.647 120.300 0.009 0.000 2.320 58 Y HA 0.274 4.824 4.550 -0.000 0.000 0.334 58 Y C 0.135 176.049 175.900 0.025 0.000 1.055 58 Y CA -0.128 57.982 58.100 0.018 0.000 1.143 58 Y CB 2.273 40.744 38.460 0.019 0.000 1.193 58 Y HN 0.390 nan 8.280 nan 0.000 0.477 59 T N 5.750 120.408 114.554 0.173 0.000 2.791 59 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 59 T C -0.533 174.257 174.700 0.151 0.000 0.999 59 T CA -0.490 61.686 62.100 0.126 0.000 0.952 59 T CB 0.155 69.069 68.868 0.077 0.000 0.938 59 T HN 0.363 nan 8.240 nan 0.000 0.444 60 I N 3.487 124.139 120.570 0.137 0.000 2.436 60 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 60 I C -0.109 176.084 176.117 0.128 0.000 1.010 60 I CA -0.843 60.541 61.300 0.139 0.000 1.098 60 I CB 1.829 39.893 38.000 0.107 0.000 1.266 60 I HN 0.271 nan 8.210 nan 0.000 0.434 61 K N 5.323 125.814 120.400 0.151 0.000 2.316 61 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 61 K C -1.395 175.303 176.600 0.164 0.000 0.934 61 K CA -0.847 55.531 56.287 0.151 0.000 0.802 61 K CB 3.247 35.840 32.500 0.155 0.000 1.171 61 K HN 0.243 nan 8.250 nan 0.000 0.426 62 V N 1.896 121.899 119.914 0.148 0.000 2.709 62 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 62 V C -0.900 175.251 176.094 0.096 0.000 1.062 62 V CA -0.872 61.508 62.300 0.133 0.000 0.901 62 V CB 2.088 33.978 31.823 0.112 0.000 1.003 62 V HN 0.747 nan 8.190 nan 0.000 0.425 63 E N 2.391 122.624 120.200 0.055 0.000 2.191 63 E HA 0.652 5.002 4.350 -0.000 0.000 0.263 63 E C -1.571 174.946 176.600 -0.139 0.000 0.881 63 E CA -0.503 55.840 56.400 -0.095 0.000 0.757 63 E CB 2.574 32.231 29.700 -0.072 0.000 1.147 63 E HN 0.437 nan 8.360 nan 0.000 0.414 64 V N 5.067 124.840 119.914 -0.235 0.000 2.495 64 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 64 V C -2.150 173.725 176.094 -0.365 0.000 1.031 64 V CA -1.897 60.215 62.300 -0.312 0.000 0.871 64 V CB 1.678 33.421 31.823 -0.133 0.000 0.988 64 V HN 0.590 nan 8.190 nan 0.000 0.432 65 P HA 0.221 nan 4.420 nan 0.000 0.278 65 P C -0.986 176.237 177.300 -0.128 0.000 1.238 65 P CA -0.656 62.279 63.100 -0.275 0.000 0.794 65 P CB 1.248 32.757 31.700 -0.319 0.000 0.955 66 K N 2.149 122.571 120.400 0.036 0.000 2.312 66 K HA 0.202 4.522 4.320 -0.000 0.000 0.287 66 K C 0.411 177.119 176.600 0.181 0.000 1.062 66 K CA -0.409 55.926 56.287 0.079 0.000 0.934 66 K CB 0.502 33.029 32.500 0.046 0.000 1.027 66 K HN 0.135 nan 8.250 nan 0.000 0.478 67 V N 3.425 123.403 119.914 0.106 0.000 2.949 67 V HA 0.065 4.185 4.120 -0.000 0.000 0.245 67 V C 0.686 176.867 176.094 0.145 0.000 1.086 67 V CA 0.648 63.020 62.300 0.121 0.000 1.097 67 V CB 0.091 31.963 31.823 0.083 0.000 0.762 67 V HN 0.895 nan 8.190 nan 0.000 0.470 68 A N 1.086 123.971 122.820 0.108 0.000 2.524 68 A HA 0.356 4.676 4.320 -0.000 0.000 0.250 68 A C 1.349 179.029 177.584 0.160 0.000 1.078 68 A CA 0.859 52.951 52.037 0.091 0.000 0.761 68 A CB -0.620 18.400 19.000 0.033 0.000 1.012 68 A HN 1.426 nan 8.150 nan 0.000 0.500 69 T N -0.744 113.900 114.554 0.149 0.000 5.334 69 T HA -0.293 4.057 4.350 -0.000 0.000 0.288 69 T C 0.242 175.106 174.700 0.273 0.000 1.733 69 T CA 1.566 63.778 62.100 0.188 0.000 2.925 69 T CB -2.409 66.570 68.868 0.185 0.000 1.649 69 T HN 1.429 nan 8.240 nan 0.000 1.007 70 Q N 0.809 120.754 119.800 0.243 0.000 2.364 70 Q HA 0.372 4.712 4.340 -0.000 0.000 0.267 70 Q C -0.754 175.223 176.000 -0.038 0.000 0.999 70 Q CA 0.392 56.245 55.803 0.082 0.000 0.886 70 Q CB 0.628 29.418 28.738 0.088 0.000 1.243 70 Q HN 0.524 nan 8.270 nan 0.000 0.415 71 T N 4.003 118.458 114.554 -0.165 0.000 2.853 71 T HA 0.245 4.595 4.350 -0.000 0.000 0.317 71 T C -0.473 174.151 174.700 -0.126 0.000 1.059 71 T CA -0.564 61.465 62.100 -0.118 0.000 0.954 71 T CB 0.780 69.569 68.868 -0.131 0.000 0.994 71 T HN 0.463 nan 8.240 nan 0.000 0.479 72 V N 3.471 123.341 119.914 -0.074 0.000 2.509 72 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 72 V C 1.633 177.687 176.094 -0.066 0.000 1.014 72 V CA 1.258 63.521 62.300 -0.062 0.000 1.127 72 V CB -0.217 31.587 31.823 -0.030 0.000 0.925 72 V HN 1.226 nan 8.190 nan 0.000 0.480 73 G N 3.546 112.301 108.800 -0.076 0.000 2.179 73 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.260 73 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.260 73 G C 0.518 175.367 174.900 -0.084 0.000 0.977 73 G CA 0.020 45.080 45.100 -0.067 0.000 0.641 73 G HN 1.344 nan 8.290 nan 0.000 0.533 74 G N -1.226 107.502 108.800 -0.120 0.000 2.522 74 G HA2 0.607 4.567 3.960 -0.000 0.000 0.304 74 G HA3 0.607 4.567 3.960 -0.000 0.000 0.304 74 G C -0.064 174.739 174.900 -0.162 0.000 1.210 74 G CA 0.003 45.024 45.100 -0.132 0.000 0.960 74 G HN 0.886 nan 8.290 nan 0.000 0.497 75 V N 1.158 120.988 119.914 -0.139 0.000 2.353 75 V HA 0.234 4.354 4.120 -0.000 0.000 0.264 75 V C -0.171 175.810 176.094 -0.189 0.000 1.049 75 V CA -0.196 62.023 62.300 -0.134 0.000 0.896 75 V CB 0.492 32.269 31.823 -0.076 0.000 1.025 75 V HN 0.693 nan 8.190 nan 0.000 0.475 76 E N 5.856 125.883 120.200 -0.289 0.000 2.114 76 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 76 E C -1.268 175.236 176.600 -0.161 0.000 0.896 76 E CA -0.733 55.408 56.400 -0.432 0.000 0.750 76 E CB 1.852 30.828 29.700 -1.208 0.000 1.121 76 E HN 0.302 nan 8.360 nan 0.000 0.413 77 L N 3.634 124.883 121.223 0.043 0.000 2.341 77 L HA 0.548 4.888 4.340 -0.000 0.000 0.267 77 L C -1.973 175.045 176.870 0.247 0.000 1.009 77 L CA -2.300 52.626 54.840 0.143 0.000 0.819 77 L CB 0.768 42.873 42.059 0.076 0.000 1.323 77 L HN 0.473 nan 8.230 nan 0.000 0.425 78 P HA 0.232 nan 4.420 nan 0.000 0.277 78 P C 0.907 178.357 177.300 0.249 0.000 1.240 78 P CA -0.475 62.727 63.100 0.170 0.000 0.798 78 P CB 1.620 33.386 31.700 0.111 0.000 0.979 79 V N 1.870 121.896 119.914 0.186 0.000 2.392 79 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 79 V C 2.599 178.835 176.094 0.236 0.000 1.059 79 V CA 2.635 65.060 62.300 0.208 0.000 1.051 79 V CB -1.514 30.399 31.823 0.149 0.000 0.658 79 V HN 0.779 nan 8.190 nan 0.000 0.455 80 A N -0.345 122.585 122.820 0.183 0.000 2.070 80 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 80 A C 2.256 179.904 177.584 0.107 0.000 1.159 80 A CA 1.751 53.889 52.037 0.169 0.000 0.656 80 A CB -0.465 18.599 19.000 0.108 0.000 0.800 80 A HN 0.596 nan 8.150 nan 0.000 0.453 81 A N -2.488 120.371 122.820 0.066 0.000 2.178 81 A HA 0.149 4.469 4.320 -0.000 0.000 0.211 81 A C 1.314 178.706 177.584 -0.321 0.000 1.157 81 A CA 0.475 52.428 52.037 -0.141 0.000 0.780 81 A CB -0.482 18.389 19.000 -0.216 0.000 0.828 81 A HN 0.698 nan 8.150 nan 0.000 0.476 82 W N -0.003 121.293 121.300 -0.005 0.000 2.991 82 W HA 0.397 5.057 4.660 -0.000 0.000 0.391 82 W C 0.299 176.763 176.519 -0.091 0.000 1.054 82 W CA -0.319 57.002 57.345 -0.041 0.000 1.856 82 W CB 0.574 30.012 29.460 -0.036 0.000 1.132 82 W HN -0.017 nan 8.180 nan 0.000 0.601 83 R N -0.235 120.292 120.500 0.044 0.000 2.651 83 R HA 0.526 4.866 4.340 -0.000 0.000 0.278 83 R C -0.712 175.418 176.300 -0.283 0.000 1.010 83 R CA -0.677 55.320 56.100 -0.171 0.000 0.896 83 R CB 2.175 32.309 30.300 -0.277 0.000 1.211 83 R HN -0.303 nan 8.270 nan 0.000 0.456 84 S N 1.438 116.915 115.700 -0.372 0.000 2.501 84 S HA 0.552 5.022 4.470 -0.000 0.000 0.301 84 S C -1.349 172.999 174.600 -0.421 0.000 1.096 84 S CA -0.521 57.534 58.200 -0.242 0.000 1.063 84 S CB 0.747 63.882 63.200 -0.109 0.000 1.042 84 S HN 0.340 nan 8.310 nan 0.000 0.494 85 Y N 1.665 121.977 120.300 0.021 0.000 2.350 85 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 85 Y C -0.403 175.518 175.900 0.035 0.000 0.961 85 Y CA -1.005 57.114 58.100 0.031 0.000 1.100 85 Y CB 1.178 39.657 38.460 0.031 0.000 1.179 85 Y HN 0.449 nan 8.280 nan 0.000 0.454 86 L N 4.613 125.939 121.223 0.171 0.000 2.313 86 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 86 L C -1.119 175.828 176.870 0.127 0.000 1.013 86 L CA -0.458 54.455 54.840 0.122 0.000 0.816 86 L CB 1.136 43.248 42.059 0.088 0.000 1.236 86 L HN 0.680 nan 8.230 nan 0.000 0.419 87 N N 6.217 124.978 118.700 0.103 0.000 2.491 87 N HA 0.424 5.164 4.740 -0.000 0.000 0.274 87 N C -1.602 173.950 175.510 0.071 0.000 1.023 87 N CA -0.272 52.832 53.050 0.090 0.000 0.902 87 N CB 1.282 39.815 38.487 0.076 0.000 1.267 87 N HN 0.715 nan 8.380 nan 0.000 0.503 88 M N 1.853 121.497 119.600 0.074 0.000 2.364 88 M HA 0.362 4.842 4.480 -0.000 0.000 0.334 88 M C -0.663 175.680 176.300 0.071 0.000 1.107 88 M CA -0.465 54.873 55.300 0.063 0.000 0.988 88 M CB 1.941 34.575 32.600 0.056 0.000 1.673 88 M HN 0.202 nan 8.290 nan 0.000 0.441 89 E N 3.197 123.435 120.200 0.063 0.000 2.241 89 E HA 0.404 4.754 4.350 -0.000 0.000 0.263 89 E C -1.742 174.902 176.600 0.074 0.000 0.882 89 E CA -0.813 55.631 56.400 0.073 0.000 0.769 89 E CB 2.955 32.689 29.700 0.057 0.000 1.185 89 E HN 0.361 nan 8.360 nan 0.000 0.415 90 L N 2.823 124.111 121.223 0.108 0.000 2.294 90 L HA 0.351 4.691 4.340 -0.000 0.000 0.283 90 L C -0.771 176.178 176.870 0.132 0.000 1.015 90 L CA -0.099 54.806 54.840 0.108 0.000 0.831 90 L CB 1.578 43.697 42.059 0.100 0.000 1.217 90 L HN 0.322 nan 8.230 nan 0.000 0.420 91 T N 6.750 121.355 114.554 0.086 0.000 2.744 91 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 91 T C -0.073 174.671 174.700 0.073 0.000 0.957 91 T CA 0.014 62.156 62.100 0.069 0.000 1.002 91 T CB 0.363 69.258 68.868 0.045 0.000 0.919 91 T HN 0.399 nan 8.240 nan 0.000 0.468 92 I N 5.380 125.995 120.570 0.075 0.000 2.447 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 92 I C -2.480 173.657 176.117 0.034 0.000 1.023 92 I CA -2.796 58.547 61.300 0.071 0.000 1.083 92 I CB 2.348 40.414 38.000 0.109 0.000 1.245 92 I HN 0.286 nan 8.210 nan 0.000 0.434 93 P HA 0.074 nan 4.420 nan 0.000 0.266 93 P C 1.184 178.432 177.300 -0.086 0.000 1.195 93 P CA -0.132 62.978 63.100 0.018 0.000 0.768 93 P CB 0.548 32.344 31.700 0.160 0.000 0.838 94 I N -1.835 118.551 120.570 -0.307 0.000 3.010 94 I HA -0.170 4.000 4.170 -0.000 0.000 0.271 94 I C 0.610 176.485 176.117 -0.404 0.000 1.293 94 I CA 1.490 62.559 61.300 -0.384 0.000 1.452 94 I CB -0.766 36.943 38.000 -0.485 0.000 1.082 94 I HN 0.121 nan 8.210 nan 0.000 0.484 95 F N 2.304 122.263 119.950 0.014 0.000 2.789 95 F HA 0.399 4.926 4.527 -0.000 0.000 0.300 95 F C 1.849 177.658 175.800 0.015 0.000 1.132 95 F CA -0.133 57.875 58.000 0.012 0.000 1.404 95 F CB -0.607 38.399 39.000 0.010 0.000 1.114 95 F HN 0.017 nan 8.300 nan 0.000 0.584 96 A N 1.190 124.091 122.820 0.135 0.000 2.492 96 A HA 0.388 4.708 4.320 -0.000 0.000 0.254 96 A C 0.813 178.439 177.584 0.070 0.000 1.091 96 A CA 0.018 52.114 52.037 0.099 0.000 0.768 96 A CB -0.436 18.610 19.000 0.077 0.000 1.028 96 A HN 0.309 nan 8.150 nan 0.000 0.498 97 T N 0.756 115.349 114.554 0.065 0.000 2.810 97 T HA 0.206 4.556 4.350 -0.000 0.000 0.277 97 T C 1.036 175.759 174.700 0.038 0.000 0.973 97 T CA -0.301 61.829 62.100 0.049 0.000 0.949 97 T CB 0.373 69.268 68.868 0.044 0.000 1.075 97 T HN 0.483 nan 8.240 nan 0.000 0.537 98 N N 0.357 119.075 118.700 0.031 0.000 2.166 98 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 98 N C 2.161 177.681 175.510 0.017 0.000 1.019 98 N CA 1.235 54.299 53.050 0.024 0.000 0.856 98 N CB -0.836 37.663 38.487 0.020 0.000 0.993 98 N HN 0.585 nan 8.380 nan 0.000 0.426 99 S N 0.713 116.424 115.700 0.018 0.000 2.356 99 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 99 S C 1.219 175.827 174.600 0.014 0.000 1.032 99 S CA 1.002 59.209 58.200 0.013 0.000 1.005 99 S CB -0.223 62.985 63.200 0.014 0.000 0.867 99 S HN 0.345 nan 8.310 nan 0.000 0.449 100 D N 0.871 121.285 120.400 0.023 0.000 2.104 100 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 100 D C 2.059 178.370 176.300 0.019 0.000 0.994 100 D CA 0.966 54.981 54.000 0.025 0.000 0.830 100 D CB -0.548 40.277 40.800 0.042 0.000 0.959 100 D HN 0.365 nan 8.370 nan 0.000 0.452 101 C N 0.878 120.189 119.300 0.019 0.000 2.422 101 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 101 C C 2.578 177.559 174.990 -0.014 0.000 1.305 101 C CA 0.241 59.263 59.018 0.007 0.000 1.757 101 C CB -0.783 26.966 27.740 0.016 0.000 1.962 101 C HN 0.389 nan 8.230 nan 0.000 0.499 102 E N 0.372 120.566 120.200 -0.010 0.000 2.106 102 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 102 E C 2.071 178.659 176.600 -0.020 0.000 0.984 102 E CA 0.792 57.181 56.400 -0.019 0.000 0.806 102 E CB -0.190 29.503 29.700 -0.012 0.000 0.750 102 E HN 0.640 nan 8.360 nan 0.000 0.458 103 L N 0.835 122.052 121.223 -0.010 0.000 2.141 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 103 L C 2.101 178.964 176.870 -0.013 0.000 1.094 103 L CA 0.924 55.758 54.840 -0.009 0.000 0.763 103 L CB -0.011 42.048 42.059 -0.001 0.000 0.908 103 L HN 0.144 nan 8.230 nan 0.000 0.437 104 I N -1.250 119.312 120.570 -0.013 0.000 2.315 104 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 104 I C 2.314 178.410 176.117 -0.035 0.000 1.117 104 I CA 0.902 62.191 61.300 -0.018 0.000 1.404 104 I CB -0.221 37.771 38.000 -0.014 0.000 1.071 104 I HN 0.081 nan 8.210 nan 0.000 0.419 105 V N 0.882 120.767 119.914 -0.048 0.000 2.427 105 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 105 V C 2.381 178.447 176.094 -0.047 0.000 1.051 105 V CA 1.719 63.981 62.300 -0.063 0.000 1.048 105 V CB -0.627 31.151 31.823 -0.075 0.000 0.666 105 V HN 0.381 nan 8.190 nan 0.000 0.456 106 K N 0.273 120.652 120.400 -0.035 0.000 2.097 106 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 106 K C 2.293 178.878 176.600 -0.024 0.000 1.049 106 K CA 1.381 57.652 56.287 -0.028 0.000 0.933 106 K CB -0.368 32.120 32.500 -0.021 0.000 0.717 106 K HN 0.476 nan 8.250 nan 0.000 0.442 107 A N 1.240 124.048 122.820 -0.021 0.000 1.933 107 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 107 A C 2.094 179.667 177.584 -0.019 0.000 1.175 107 A CA 1.393 53.420 52.037 -0.016 0.000 0.628 107 A CB -0.399 18.594 19.000 -0.012 0.000 0.814 107 A HN 0.179 nan 8.150 nan 0.000 0.444 108 M N -0.988 118.597 119.600 -0.026 0.000 2.175 108 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 108 M C 2.372 178.657 176.300 -0.026 0.000 1.063 108 M CA 1.409 56.693 55.300 -0.027 0.000 1.119 108 M CB -0.396 32.181 32.600 -0.039 0.000 1.377 108 M HN 0.502 nan 8.290 nan 0.000 0.415 109 Q N -0.136 119.646 119.800 -0.030 0.000 2.079 109 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 109 Q C 2.264 178.252 176.000 -0.020 0.000 0.974 109 Q CA 1.410 57.197 55.803 -0.027 0.000 0.840 109 Q CB -0.393 28.327 28.738 -0.031 0.000 0.898 109 Q HN 0.657 nan 8.270 nan 0.000 0.430 110 G N 1.282 110.072 108.800 -0.018 0.000 2.422 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 110 G C 1.420 176.312 174.900 -0.013 0.000 1.146 110 G CA 0.575 45.667 45.100 -0.015 0.000 0.769 110 G HN 0.246 nan 8.290 nan 0.000 0.547 111 L N 0.090 121.305 121.223 -0.013 0.000 2.079 111 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 111 L C 2.220 179.085 176.870 -0.009 0.000 1.081 111 L CA 1.554 56.388 54.840 -0.010 0.000 0.752 111 L CB -0.123 41.931 42.059 -0.008 0.000 0.896 111 L HN 0.203 nan 8.230 nan 0.000 0.433 112 L N -0.964 120.254 121.223 -0.009 0.000 2.640 112 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 112 L C 0.943 177.809 176.870 -0.006 0.000 1.123 112 L CA -0.242 54.595 54.840 -0.005 0.000 0.900 112 L CB -0.350 41.707 42.059 -0.003 0.000 1.146 112 L HN 0.093 nan 8.230 nan 0.000 0.484 113 K N 1.196 121.591 120.400 -0.009 0.000 2.414 113 K HA -0.038 4.282 4.320 -0.000 0.000 0.272 113 K C -0.258 176.338 176.600 -0.006 0.000 0.993 113 K CA -0.305 55.977 56.287 -0.008 0.000 0.964 113 K CB 0.528 33.022 32.500 -0.010 0.000 0.925 113 K HN -0.127 nan 8.250 nan 0.000 0.487 114 D N 1.633 122.031 120.400 -0.005 0.000 2.525 114 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 114 D C 1.028 177.325 176.300 -0.005 0.000 1.137 114 D CA 1.983 55.981 54.000 -0.003 0.000 0.868 114 D CB 0.567 41.366 40.800 -0.002 0.000 1.180 114 D HN 0.740 nan 8.370 nan 0.000 0.465 115 G N 2.429 111.226 108.800 -0.004 0.000 2.225 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 115 G C 0.542 175.435 174.900 -0.013 0.000 0.988 115 G CA -0.177 44.919 45.100 -0.007 0.000 0.625 115 G HN 0.547 nan 8.290 nan 0.000 0.527 116 N N 1.426 120.118 118.700 -0.013 0.000 2.467 116 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 116 N C -0.974 174.521 175.510 -0.025 0.000 1.234 116 N CA -1.335 51.703 53.050 -0.019 0.000 0.952 116 N CB 0.923 39.400 38.487 -0.016 0.000 1.158 116 N HN 0.014 nan 8.380 nan 0.000 0.463 117 P HA -0.184 nan 4.420 nan 0.000 0.214 117 P C 1.416 178.696 177.300 -0.035 0.000 1.172 117 P CA 1.253 64.323 63.100 -0.050 0.000 0.925 117 P CB 0.201 31.865 31.700 -0.059 0.000 0.793 118 I N -0.303 120.254 120.570 -0.022 0.000 2.091 118 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 118 I C -0.434 175.683 176.117 -0.001 0.000 1.061 118 I CA 2.464 63.758 61.300 -0.009 0.000 1.317 118 I CB -3.183 34.815 38.000 -0.005 0.000 1.031 118 I HN 0.115 nan 8.210 nan 0.000 0.401 119 P HA -0.077 nan 4.420 nan 0.000 0.218 119 P C 1.780 179.085 177.300 0.009 0.000 1.149 119 P CA 1.384 64.487 63.100 0.006 0.000 0.817 119 P CB -0.004 31.698 31.700 0.004 0.000 0.785 120 S N 0.212 115.914 115.700 0.003 0.000 2.383 120 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 120 S C 2.232 176.847 174.600 0.025 0.000 1.026 120 S CA 1.193 59.399 58.200 0.010 0.000 0.981 120 S CB -0.817 62.382 63.200 -0.002 0.000 0.818 120 S HN 0.200 nan 8.310 nan 0.000 0.472 121 A N 1.689 124.521 122.820 0.020 0.000 1.855 121 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 121 A C 2.063 179.673 177.584 0.044 0.000 1.191 121 A CA 1.076 53.139 52.037 0.044 0.000 0.613 121 A CB -0.738 18.278 19.000 0.028 0.000 0.829 121 A HN 0.445 nan 8.150 nan 0.000 0.442 122 I N -0.037 120.551 120.570 0.029 0.000 2.163 122 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 122 I C 2.896 179.028 176.117 0.025 0.000 1.085 122 I CA 1.238 62.554 61.300 0.026 0.000 1.347 122 I CB -0.298 37.715 38.000 0.022 0.000 1.044 122 I HN 0.354 nan 8.210 nan 0.000 0.408 123 A N 0.330 123.164 122.820 0.025 0.000 2.067 123 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 123 A C 2.139 179.738 177.584 0.025 0.000 1.158 123 A CA 1.571 53.622 52.037 0.023 0.000 0.661 123 A CB -0.504 18.509 19.000 0.021 0.000 0.801 123 A HN 0.443 nan 8.150 nan 0.000 0.452 124 A N -1.183 121.658 122.820 0.035 0.000 2.460 124 A HA 0.340 4.660 4.320 -0.000 0.000 0.258 124 A C 0.659 178.263 177.584 0.033 0.000 1.300 124 A CA 0.066 52.126 52.037 0.039 0.000 0.913 124 A CB -0.365 18.673 19.000 0.063 0.000 1.031 124 A HN 0.385 nan 8.150 nan 0.000 0.512 125 N N 0.077 118.792 118.700 0.027 0.000 2.721 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 125 N C -0.332 175.196 175.510 0.030 0.000 1.072 125 N CA 1.274 54.335 53.050 0.019 0.000 0.710 125 N CB -1.143 37.346 38.487 0.003 0.000 0.993 125 N HN 0.493 nan 8.380 nan 0.000 0.547 126 S N -1.812 113.921 115.700 0.056 0.000 2.751 126 S HA 0.879 5.349 4.470 -0.000 0.000 0.310 126 S C 0.886 175.544 174.600 0.097 0.000 1.128 126 S CA -0.163 58.090 58.200 0.089 0.000 0.931 126 S CB 2.347 65.649 63.200 0.170 0.000 1.177 126 S HN 0.385 nan 8.310 nan 0.000 0.530 127 G N -0.040 108.841 108.800 0.135 0.000 2.990 127 G HA2 0.633 4.593 3.960 -0.000 0.000 0.208 127 G HA3 0.633 4.593 3.960 -0.000 0.000 0.208 127 G C -1.007 173.980 174.900 0.145 0.000 1.334 127 G CA -0.551 44.615 45.100 0.110 0.000 1.024 127 G HN 0.499 nan 8.290 nan 0.000 0.574 128 I N 0.757 121.382 120.570 0.092 0.000 2.385 128 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 128 I C -0.403 175.767 176.117 0.089 0.000 0.988 128 I CA -0.634 60.668 61.300 0.005 0.000 1.265 128 I CB 0.554 38.538 38.000 -0.027 0.000 1.388 128 I HN 0.672 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758