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 1bms_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELNVA 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 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N -0.227 115.531 115.700 0.096 0.000 2.542 2 S HA 0.509 4.979 4.470 0.000 0.000 0.276 2 S C -0.330 174.360 174.600 0.149 0.000 1.148 2 S CA 0.006 58.290 58.200 0.139 0.000 0.886 2 S CB 1.270 64.566 63.200 0.159 0.000 1.109 2 S HN 1.300 nan 8.310 nan 0.000 0.458 3 N N 0.589 119.405 118.700 0.192 0.000 2.171 3 N HA 0.126 4.866 4.740 0.000 0.000 0.212 3 N C -0.327 175.390 175.510 0.345 0.000 1.184 3 N CA -0.142 53.028 53.050 0.199 0.000 0.888 3 N CB -0.020 38.556 38.487 0.149 0.000 1.038 3 N HN 0.399 nan 8.380 nan 0.000 0.517 4 F N 3.288 123.314 119.950 0.127 0.000 2.626 4 F HA 0.415 4.942 4.527 0.000 0.000 0.353 4 F C -0.006 175.864 175.800 0.118 0.000 1.230 4 F CA -0.760 57.277 58.000 0.061 0.000 1.298 4 F CB -0.769 38.163 39.000 -0.113 0.000 1.670 4 F HN 0.044 nan 8.300 nan 0.000 0.633 5 T N 0.256 114.953 114.554 0.239 0.000 2.831 5 T HA 0.416 4.766 4.350 0.000 0.000 0.287 5 T C -0.477 174.445 174.700 0.369 0.000 1.070 5 T CA -1.098 61.087 62.100 0.143 0.000 1.010 5 T CB 1.668 70.622 68.868 0.143 0.000 1.264 5 T HN 0.457 nan 8.240 nan 0.000 0.532 6 Q N 0.407 120.334 119.800 0.212 0.000 2.306 6 Q HA 0.589 4.929 4.340 0.000 0.000 0.241 6 Q C -1.136 175.027 176.000 0.271 0.000 0.948 6 Q CA -0.834 55.098 55.803 0.215 0.000 0.886 6 Q CB 0.553 29.319 28.738 0.047 0.000 1.227 6 Q HN 0.766 nan 8.270 nan 0.000 0.457 7 F N -1.792 118.143 119.950 -0.025 0.000 2.711 7 F HA 0.587 5.114 4.527 -0.000 0.000 0.313 7 F C -1.691 174.045 175.800 -0.107 0.000 1.141 7 F CA -1.526 56.428 58.000 -0.077 0.000 0.941 7 F CB 0.764 39.690 39.000 -0.124 0.000 1.349 7 F HN 0.246 nan 8.300 nan 0.000 0.464 8 V N 3.177 123.121 119.914 0.051 0.000 2.408 8 V HA 0.120 4.240 4.120 0.000 0.000 0.267 8 V C 0.642 176.697 176.094 -0.065 0.000 1.047 8 V CA -0.157 62.091 62.300 -0.086 0.000 0.937 8 V CB 0.712 32.517 31.823 -0.030 0.000 0.999 8 V HN 0.881 nan 8.190 nan 0.000 0.472 9 L N 6.581 127.641 121.223 -0.272 0.000 2.127 9 L HA 0.239 4.579 4.340 0.000 0.000 0.203 9 L C 0.746 177.544 176.870 -0.120 0.000 1.080 9 L CA 1.754 56.481 54.840 -0.189 0.000 0.768 9 L CB 0.468 42.324 42.059 -0.337 0.000 0.924 9 L HN 0.438 nan 8.230 nan 0.000 0.444 10 V N 1.132 120.933 119.914 -0.188 0.000 2.350 10 V HA 0.280 4.400 4.120 0.000 0.000 0.285 10 V C -0.887 175.146 176.094 -0.101 0.000 1.014 10 V CA -0.824 61.399 62.300 -0.129 0.000 0.831 10 V CB 1.171 32.891 31.823 -0.171 0.000 1.000 10 V HN 0.083 nan 8.190 nan 0.000 0.433 11 D N 4.225 124.591 120.400 -0.056 0.000 2.522 11 D HA 0.091 4.731 4.640 0.000 0.000 0.218 11 D C 0.129 176.407 176.300 -0.036 0.000 1.149 11 D CA -0.082 53.892 54.000 -0.043 0.000 0.981 11 D CB 0.103 40.888 40.800 -0.025 0.000 1.041 11 D HN 0.359 nan 8.370 nan 0.000 0.518 12 N N 2.232 120.905 118.700 -0.045 0.000 3.034 12 N HA 0.287 5.027 4.740 0.000 0.000 0.265 12 N C 1.034 176.527 175.510 -0.028 0.000 1.166 12 N CA 0.337 53.368 53.050 -0.032 0.000 1.081 12 N CB 0.460 38.925 38.487 -0.037 0.000 1.378 12 N HN 0.620 nan 8.380 nan 0.000 0.520 13 G N 2.092 110.879 108.800 -0.021 0.000 2.591 13 G HA2 -0.312 3.648 3.960 0.000 0.000 0.298 13 G HA3 -0.312 3.648 3.960 0.000 0.000 0.298 13 G C 0.622 175.509 174.900 -0.022 0.000 1.195 13 G CA 0.272 45.362 45.100 -0.018 0.000 0.989 13 G HN 0.602 nan 8.290 nan 0.000 0.551 14 G N -0.520 108.267 108.800 -0.022 0.000 3.528 14 G HA2 0.587 4.547 3.960 0.000 0.000 0.266 14 G HA3 0.587 4.547 3.960 0.000 0.000 0.266 14 G C 0.283 175.167 174.900 -0.027 0.000 1.004 14 G CA 1.514 46.599 45.100 -0.024 0.000 0.853 14 G HN 1.820 nan 8.290 nan 0.000 0.501 15 T N -2.928 111.609 114.554 -0.028 0.000 2.949 15 T HA 0.538 4.888 4.350 0.000 0.000 0.300 15 T C 0.586 175.265 174.700 -0.034 0.000 0.988 15 T CA 0.020 62.102 62.100 -0.029 0.000 0.993 15 T CB 1.439 70.294 68.868 -0.021 0.000 0.984 15 T HN 1.270 nan 8.240 nan 0.000 0.442 16 G N 2.291 111.065 108.800 -0.043 0.000 2.131 16 G HA2 -0.140 3.820 3.960 0.000 0.000 0.201 16 G HA3 -0.140 3.820 3.960 0.000 0.000 0.201 16 G C -0.506 174.350 174.900 -0.073 0.000 1.000 16 G CA -0.604 44.466 45.100 -0.049 0.000 0.680 16 G HN 0.803 nan 8.290 nan 0.000 0.514 17 D N 0.045 120.396 120.400 -0.082 0.000 2.382 17 D HA 0.419 5.059 4.640 0.000 0.000 0.245 17 D C 0.641 176.840 176.300 -0.169 0.000 1.120 17 D CA 0.025 53.957 54.000 -0.112 0.000 0.890 17 D CB 1.840 42.584 40.800 -0.093 0.000 1.201 17 D HN 0.106 nan 8.370 nan 0.000 0.433 18 V N 3.005 122.766 119.914 -0.255 0.000 2.348 18 V HA 0.206 4.326 4.120 0.000 0.000 0.270 18 V C 0.522 176.401 176.094 -0.358 0.000 1.037 18 V CA -0.261 61.805 62.300 -0.391 0.000 0.872 18 V CB 1.138 32.502 31.823 -0.765 0.000 1.002 18 V HN 0.477 nan 8.190 nan 0.000 0.464 19 T N 4.681 119.063 114.554 -0.286 0.000 2.867 19 T HA 0.561 4.911 4.350 0.000 0.000 0.282 19 T C -0.397 174.116 174.700 -0.312 0.000 1.000 19 T CA -0.321 61.611 62.100 -0.280 0.000 1.042 19 T CB 1.989 70.753 68.868 -0.174 0.000 0.973 19 T HN 0.348 nan 8.240 nan 0.000 0.465 20 V N 2.066 121.715 119.914 -0.441 0.000 2.555 20 V HA 0.823 4.943 4.120 0.000 0.000 0.302 20 V C -0.481 175.515 176.094 -0.163 0.000 1.038 20 V CA -0.549 61.540 62.300 -0.351 0.000 0.887 20 V CB 1.551 33.025 31.823 -0.583 0.000 0.991 20 V HN 1.112 nan 8.190 nan 0.000 0.434 21 A N 7.165 129.995 122.820 0.016 0.000 2.374 21 A HA 0.964 5.284 4.320 0.000 0.000 0.317 21 A C -2.937 174.641 177.584 -0.011 0.000 1.094 21 A CA -2.026 50.043 52.037 0.053 0.000 0.765 21 A CB 1.853 20.833 19.000 -0.034 0.000 1.268 21 A HN 0.637 nan 8.150 nan 0.000 0.438 22 P HA 0.053 nan 4.420 nan 0.000 0.266 22 P C 0.644 177.744 177.300 -0.333 0.000 1.193 22 P CA 0.881 63.503 63.100 -0.797 0.000 0.770 22 P CB 0.892 31.735 31.700 -1.430 0.000 0.836 23 S N 0.644 116.243 115.700 -0.169 0.000 2.784 23 S HA 0.148 4.618 4.470 0.000 0.000 0.266 23 S C 0.215 174.853 174.600 0.064 0.000 1.079 23 S CA -0.168 58.017 58.200 -0.025 0.000 0.989 23 S CB 0.085 63.292 63.200 0.012 0.000 0.926 23 S HN 0.560 nan 8.310 nan 0.000 0.497 24 N N -0.480 118.305 118.700 0.141 0.000 2.636 24 N HA 0.292 5.032 4.740 0.000 0.000 0.261 24 N C -2.290 173.340 175.510 0.200 0.000 1.195 24 N CA -0.255 52.893 53.050 0.163 0.000 0.902 24 N CB 1.615 40.162 38.487 0.101 0.000 1.627 24 N HN 0.128 nan 8.380 nan 0.000 0.491 25 F N 2.106 122.029 119.950 -0.045 0.000 2.619 25 F HA 0.528 5.055 4.527 0.000 0.000 0.382 25 F C -0.503 175.213 175.800 -0.140 0.000 1.466 25 F CA -0.720 57.145 58.000 -0.225 0.000 1.137 25 F CB -0.224 38.489 39.000 -0.480 0.000 1.205 25 F HN 0.552 nan 8.300 nan 0.000 0.525 26 A N 1.000 123.908 122.820 0.146 0.000 2.340 26 A HA 0.434 4.754 4.320 0.000 0.000 0.268 26 A C 0.735 178.341 177.584 0.037 0.000 1.100 26 A CA 0.083 52.144 52.037 0.041 0.000 0.803 26 A CB -0.116 18.907 19.000 0.037 0.000 1.043 26 A HN 0.624 nan 8.150 nan 0.000 0.488 27 N N 0.223 118.905 118.700 -0.029 0.000 2.721 27 N HA -0.194 4.546 4.740 0.000 0.000 0.249 27 N C 0.794 176.302 175.510 -0.003 0.000 1.072 27 N CA 1.603 54.639 53.050 -0.025 0.000 0.710 27 N CB -1.211 37.278 38.487 0.003 0.000 0.993 27 N HN 2.002 nan 8.380 nan 0.000 0.547 28 G N -2.238 106.541 108.800 -0.035 0.000 2.155 28 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 28 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 28 G C -0.010 175.046 174.900 0.260 0.000 0.983 28 G CA 0.359 45.501 45.100 0.070 0.000 0.676 28 G HN 0.493 nan 8.290 nan 0.000 0.528 29 V N 1.013 121.083 119.914 0.260 0.000 2.313 29 V HA 0.727 4.847 4.120 0.000 0.000 0.278 29 V C 0.753 176.881 176.094 0.056 0.000 1.017 29 V CA -0.488 61.907 62.300 0.160 0.000 0.823 29 V CB 1.108 32.999 31.823 0.112 0.000 1.010 29 V HN 0.993 nan 8.190 nan 0.000 0.443 30 A N 4.402 127.060 122.820 -0.270 0.000 2.440 30 A HA 0.601 4.921 4.320 0.000 0.000 0.251 30 A C 0.079 177.537 177.584 -0.210 0.000 1.089 30 A CA -0.107 51.460 52.037 -0.783 0.000 0.779 30 A CB 0.389 18.705 19.000 -1.141 0.000 1.022 30 A HN 0.873 nan 8.150 nan 0.000 0.492 31 E N 2.541 122.644 120.200 -0.162 0.000 2.272 31 E HA 0.459 4.809 4.350 0.000 0.000 0.269 31 E C -1.603 175.042 176.600 0.075 0.000 0.877 31 E CA -0.572 55.898 56.400 0.117 0.000 0.755 31 E CB 1.190 30.961 29.700 0.118 0.000 1.192 31 E HN 0.755 nan 8.360 nan 0.000 0.422 32 W N 4.904 126.282 121.300 0.129 0.000 2.736 32 W HA 0.542 5.202 4.660 -0.000 0.000 0.335 32 W C -0.617 175.908 176.519 0.011 0.000 1.059 32 W CA -0.851 56.519 57.345 0.042 0.000 1.226 32 W CB 1.835 31.318 29.460 0.039 0.000 1.416 32 W HN 0.371 nan 8.180 nan 0.000 0.505 33 I N 1.951 122.633 120.570 0.186 0.000 2.686 33 I HA 0.118 4.288 4.170 0.000 0.000 0.295 33 I C 0.463 176.610 176.117 0.049 0.000 1.114 33 I CA -0.790 60.575 61.300 0.108 0.000 1.038 33 I CB 1.843 39.889 38.000 0.076 0.000 1.238 33 I HN 0.318 nan 8.210 nan 0.000 0.420 34 S N 3.432 119.158 115.700 0.042 0.000 2.624 34 S HA 0.427 4.897 4.470 0.000 0.000 0.263 34 S C 0.396 174.997 174.600 0.002 0.000 1.287 34 S CA -0.373 57.821 58.200 -0.010 0.000 0.990 34 S CB 1.568 64.765 63.200 -0.005 0.000 0.950 34 S HN 0.625 nan 8.310 nan 0.000 0.561 35 S N 0.865 116.553 115.700 -0.021 0.000 2.626 35 S HA 0.343 4.813 4.470 0.000 0.000 0.257 35 S C 0.500 175.098 174.600 -0.003 0.000 1.288 35 S CA -0.143 58.049 58.200 -0.014 0.000 0.980 35 S CB -0.748 62.436 63.200 -0.026 0.000 0.975 35 S HN 0.897 nan 8.310 nan 0.000 0.577 36 N N -0.647 118.050 118.700 -0.005 0.000 6.681 36 N HA -0.180 4.560 4.740 0.000 0.000 0.407 36 N C -0.867 174.643 175.510 -0.000 0.000 0.934 36 N CA 0.819 53.866 53.050 -0.004 0.000 1.206 36 N CB -1.263 37.221 38.487 -0.005 0.000 0.835 36 N HN 0.687 nan 8.380 nan 0.000 0.310 37 S N 1.072 116.770 115.700 -0.003 0.000 2.784 37 S HA -0.103 4.367 4.470 0.000 0.000 0.322 37 S C 1.482 176.082 174.600 -0.000 0.000 1.234 37 S CA 0.377 58.574 58.200 -0.004 0.000 1.064 37 S CB 0.878 64.072 63.200 -0.011 0.000 0.787 37 S HN 0.550 nan 8.310 nan 0.000 0.506 38 R N 3.805 124.308 120.500 0.004 0.000 2.127 38 R HA -0.137 4.203 4.340 0.000 0.000 0.238 38 R C 2.225 178.526 176.300 0.002 0.000 1.134 38 R CA 2.136 58.242 56.100 0.011 0.000 0.975 38 R CB -1.029 29.280 30.300 0.016 0.000 0.865 38 R HN 0.746 nan 8.270 nan 0.000 0.447 39 S N -0.596 115.100 115.700 -0.006 0.000 2.419 39 S HA -0.149 4.321 4.470 0.000 0.000 0.233 39 S C 1.383 175.958 174.600 -0.043 0.000 1.016 39 S CA 1.082 59.271 58.200 -0.018 0.000 0.974 39 S CB -0.165 63.025 63.200 -0.017 0.000 0.786 39 S HN 0.571 nan 8.310 nan 0.000 0.492 40 Q N 0.681 120.455 119.800 -0.043 0.000 2.179 40 Q HA 0.523 4.863 4.340 0.000 0.000 0.213 40 Q C 0.174 176.143 176.000 -0.052 0.000 0.833 40 Q CA -0.119 55.640 55.803 -0.073 0.000 0.990 40 Q CB 0.832 29.534 28.738 -0.060 0.000 1.132 40 Q HN 0.651 nan 8.270 nan 0.000 0.493 41 A N 0.348 123.158 122.820 -0.017 0.000 2.322 41 A HA 0.383 4.703 4.320 0.000 0.000 0.269 41 A C -0.912 176.691 177.584 0.032 0.000 1.094 41 A CA -0.270 51.796 52.037 0.048 0.000 0.807 41 A CB 0.245 19.276 19.000 0.051 0.000 1.047 41 A HN 0.180 nan 8.150 nan 0.000 0.487 42 Y N 0.584 120.849 120.300 -0.058 0.000 2.301 42 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 42 Y C 0.714 176.600 175.900 -0.023 0.000 1.242 42 Y CA 0.533 58.597 58.100 -0.060 0.000 1.323 42 Y CB 1.050 39.461 38.460 -0.082 0.000 1.266 42 Y HN 0.689 nan 8.280 nan 0.000 0.527 43 K N 1.185 121.668 120.400 0.140 0.000 2.498 43 K HA 0.768 5.088 4.320 0.000 0.000 0.254 43 K C -2.318 174.381 176.600 0.165 0.000 0.933 43 K CA -0.613 55.760 56.287 0.144 0.000 0.806 43 K CB 1.708 34.276 32.500 0.113 0.000 1.301 43 K HN 0.474 nan 8.250 nan 0.000 0.432 44 V N 2.429 122.483 119.914 0.234 0.000 2.686 44 V HA 0.503 4.623 4.120 0.000 0.000 0.306 44 V C -0.694 175.652 176.094 0.420 0.000 1.065 44 V CA -0.648 61.804 62.300 0.253 0.000 0.894 44 V CB 1.913 33.832 31.823 0.159 0.000 1.004 44 V HN 1.021 nan 8.190 nan 0.000 0.424 45 T N 0.305 115.063 114.554 0.339 0.000 2.906 45 T HA 0.785 5.135 4.350 0.000 0.000 0.295 45 T C -0.928 173.969 174.700 0.330 0.000 1.075 45 T CA -0.788 61.534 62.100 0.369 0.000 1.005 45 T CB 1.867 70.875 68.868 0.233 0.000 1.136 45 T HN 1.012 nan 8.240 nan 0.000 0.498 46 C N 2.334 121.831 119.300 0.328 0.000 2.891 46 C HA 0.890 5.350 4.460 0.000 0.000 0.342 46 C C -1.091 174.003 174.990 0.173 0.000 1.126 46 C CA 0.180 59.356 59.018 0.263 0.000 1.322 46 C CB 0.584 28.527 27.740 0.339 0.000 1.763 46 C HN 1.521 nan 8.230 nan 0.000 0.491 47 S N 3.958 119.746 115.700 0.146 0.000 2.537 47 S HA 0.863 5.333 4.470 0.000 0.000 0.270 47 S C -1.418 173.187 174.600 0.007 0.000 1.142 47 S CA -0.590 57.662 58.200 0.087 0.000 0.870 47 S CB 1.298 64.545 63.200 0.078 0.000 1.112 47 S HN 1.209 nan 8.310 nan 0.000 0.466 48 V N 2.211 122.070 119.914 -0.091 0.000 2.769 48 V HA 0.908 5.028 4.120 0.000 0.000 0.312 48 V C -0.153 175.828 176.094 -0.188 0.000 1.061 48 V CA -0.755 61.357 62.300 -0.313 0.000 0.931 48 V CB 1.682 33.197 31.823 -0.513 0.000 1.010 48 V HN 1.179 nan 8.190 nan 0.000 0.433 49 R N 2.953 123.337 120.500 -0.193 0.000 2.663 49 R HA 0.385 4.725 4.340 0.000 0.000 0.267 49 R C -1.602 174.634 176.300 -0.107 0.000 1.038 49 R CA -0.794 55.238 56.100 -0.114 0.000 0.886 49 R CB 2.081 32.342 30.300 -0.065 0.000 1.249 49 R HN 0.717 nan 8.270 nan 0.000 0.463 50 Q N 1.622 121.373 119.800 -0.081 0.000 2.348 50 Q HA 0.132 4.472 4.340 0.000 0.000 0.251 50 Q C 0.576 176.548 176.000 -0.047 0.000 1.113 50 Q CA 0.392 56.154 55.803 -0.068 0.000 0.902 50 Q CB 0.995 29.696 28.738 -0.061 0.000 1.333 50 Q HN 0.720 nan 8.270 nan 0.000 0.457 51 S N 1.530 117.207 115.700 -0.038 0.000 2.414 51 S HA 0.023 4.493 4.470 0.000 0.000 0.227 51 S C 0.743 175.334 174.600 -0.014 0.000 1.022 51 S CA 0.552 58.740 58.200 -0.020 0.000 0.958 51 S CB -0.014 63.181 63.200 -0.008 0.000 0.797 51 S HN 0.628 nan 8.310 nan 0.000 0.493 52 S N -0.805 114.884 115.700 -0.018 0.000 2.752 52 S HA 0.795 5.265 4.470 0.000 0.000 0.284 52 S C 0.768 175.354 174.600 -0.023 0.000 1.189 52 S CA -0.372 57.821 58.200 -0.012 0.000 0.835 52 S CB 0.783 63.983 63.200 0.001 0.000 1.192 52 S HN 0.489 nan 8.310 nan 0.000 0.506 53 A N 0.156 122.966 122.820 -0.016 0.000 2.067 53 A HA 0.030 4.350 4.320 0.000 0.000 0.219 53 A C 1.884 179.436 177.584 -0.053 0.000 1.158 53 A CA 1.268 53.289 52.037 -0.026 0.000 0.661 53 A CB -0.705 18.291 19.000 -0.007 0.000 0.801 53 A HN 0.720 nan 8.150 nan 0.000 0.452 54 Q N -0.754 119.023 119.800 -0.039 0.000 2.350 54 Q HA 0.145 4.485 4.340 0.000 0.000 0.225 54 Q C -0.556 175.389 176.000 -0.091 0.000 0.878 54 Q CA 0.063 55.819 55.803 -0.078 0.000 0.935 54 Q CB 0.347 29.112 28.738 0.045 0.000 1.099 54 Q HN 0.556 nan 8.270 nan 0.000 0.527 55 N N 1.118 119.791 118.700 -0.045 0.000 2.272 55 N HA 0.382 5.122 4.740 0.000 0.000 0.305 55 N C -0.736 174.752 175.510 -0.037 0.000 1.103 55 N CA -0.404 52.629 53.050 -0.028 0.000 0.791 55 N CB 2.023 40.515 38.487 0.008 0.000 1.356 55 N HN -0.050 nan 8.380 nan 0.000 0.486 56 R N 0.656 121.138 120.500 -0.029 0.000 2.668 56 R HA 0.452 4.792 4.340 0.000 0.000 0.279 56 R C -0.353 175.934 176.300 -0.023 0.000 0.976 56 R CA -0.704 55.361 56.100 -0.059 0.000 0.978 56 R CB 2.109 32.361 30.300 -0.080 0.000 1.133 56 R HN 0.464 nan 8.270 nan 0.000 0.484 57 K N 2.286 122.640 120.400 -0.076 0.000 2.507 57 K HA 0.280 4.600 4.320 0.000 0.000 0.251 57 K C -1.657 174.907 176.600 -0.059 0.000 0.943 57 K CA -0.555 55.733 56.287 0.002 0.000 0.794 57 K CB 1.112 33.619 32.500 0.012 0.000 1.188 57 K HN 0.408 nan 8.250 nan 0.000 0.428 58 Y N 1.280 121.594 120.300 0.023 0.000 2.323 58 Y HA 0.307 4.857 4.550 0.000 0.000 0.331 58 Y C 0.078 176.000 175.900 0.036 0.000 1.092 58 Y CA -0.273 57.846 58.100 0.031 0.000 1.150 58 Y CB 2.355 40.831 38.460 0.027 0.000 1.200 58 Y HN 0.410 nan 8.280 nan 0.000 0.472 59 T N 5.473 120.136 114.554 0.183 0.000 2.864 59 T HA 0.494 4.844 4.350 0.000 0.000 0.310 59 T C -0.671 174.119 174.700 0.150 0.000 1.040 59 T CA -0.531 61.650 62.100 0.135 0.000 0.977 59 T CB 0.093 69.018 68.868 0.094 0.000 0.976 59 T HN 0.230 nan 8.240 nan 0.000 0.459 60 I N 3.034 123.685 120.570 0.135 0.000 2.493 60 I HA 0.586 4.756 4.170 0.000 0.000 0.298 60 I C 0.157 176.345 176.117 0.117 0.000 0.998 60 I CA -1.026 60.350 61.300 0.127 0.000 1.137 60 I CB 1.651 39.703 38.000 0.086 0.000 1.310 60 I HN 0.471 nan 8.210 nan 0.000 0.445 61 K N 3.971 124.451 120.400 0.133 0.000 2.501 61 K HA 0.755 5.075 4.320 0.000 0.000 0.252 61 K C -1.538 175.146 176.600 0.140 0.000 0.934 61 K CA -0.648 55.721 56.287 0.137 0.000 0.797 61 K CB 3.238 35.829 32.500 0.151 0.000 1.270 61 K HN 0.292 nan 8.250 nan 0.000 0.431 62 V N 1.823 121.812 119.914 0.125 0.000 2.789 62 V HA 0.379 4.499 4.120 0.000 0.000 0.311 62 V C -0.950 175.182 176.094 0.062 0.000 1.073 62 V CA -0.864 61.498 62.300 0.103 0.000 0.921 62 V CB 2.167 34.044 31.823 0.089 0.000 1.009 62 V HN 0.738 nan 8.190 nan 0.000 0.426 63 E N 2.238 122.441 120.200 0.006 0.000 2.218 63 E HA 0.591 4.941 4.350 0.000 0.000 0.263 63 E C -1.595 174.861 176.600 -0.240 0.000 0.879 63 E CA -0.565 55.733 56.400 -0.169 0.000 0.762 63 E CB 2.655 32.254 29.700 -0.169 0.000 1.166 63 E HN 0.419 nan 8.360 nan 0.000 0.415 64 V N 5.393 125.116 119.914 -0.318 0.000 2.357 64 V HA 0.354 4.474 4.120 0.000 0.000 0.284 64 V C -2.070 173.713 176.094 -0.517 0.000 1.018 64 V CA -1.654 60.360 62.300 -0.477 0.000 0.841 64 V CB 1.211 32.927 31.823 -0.179 0.000 0.991 64 V HN 0.559 nan 8.190 nan 0.000 0.437 65 P HA 0.404 nan 4.420 nan 0.000 0.285 65 P C -1.289 175.639 177.300 -0.620 0.000 1.269 65 P CA -0.933 61.828 63.100 -0.564 0.000 0.844 65 P CB 1.844 33.252 31.700 -0.487 0.000 1.094 66 K N 1.879 121.797 120.400 -0.803 0.000 2.334 66 K HA 0.298 4.618 4.320 0.000 0.000 0.265 66 K C -0.966 175.287 176.600 -0.578 0.000 1.039 66 K CA -0.723 54.995 56.287 -0.948 0.000 0.920 66 K CB -0.313 30.974 32.500 -2.022 0.000 1.160 66 K HN 0.118 nan 8.250 nan 0.000 0.451 67 V N 3.646 123.346 119.914 -0.358 0.000 2.585 67 V HA 0.492 4.612 4.120 0.000 0.000 0.296 67 V C 0.362 176.342 176.094 -0.189 0.000 1.035 67 V CA 0.541 62.707 62.300 -0.223 0.000 1.084 67 V CB 0.214 31.957 31.823 -0.133 0.000 0.953 67 V HN 0.925 nan 8.190 nan 0.000 0.483 68 A N 4.149 126.880 122.820 -0.149 0.000 2.599 68 A HA 0.803 5.123 4.320 0.000 0.000 0.290 68 A C -0.508 177.034 177.584 -0.070 0.000 1.101 68 A CA -0.633 51.341 52.037 -0.105 0.000 0.674 68 A CB 1.827 20.758 19.000 -0.115 0.000 1.277 68 A HN 0.593 nan 8.150 nan 0.000 0.419 69 T N 1.378 115.904 114.554 -0.046 0.000 2.823 69 T HA 0.569 4.919 4.350 0.000 0.000 0.279 69 T C -0.434 174.253 174.700 -0.022 0.000 0.998 69 T CA -0.224 61.857 62.100 -0.031 0.000 0.994 69 T CB 1.292 70.146 68.868 -0.023 0.000 0.960 69 T HN 0.648 nan 8.240 nan 0.000 0.448 70 Q N 2.011 121.800 119.800 -0.017 0.000 2.307 70 Q HA 0.475 4.815 4.340 0.000 0.000 0.262 70 Q C -1.258 174.739 176.000 -0.005 0.000 0.961 70 Q CA -0.548 55.251 55.803 -0.008 0.000 0.882 70 Q CB 0.994 29.728 28.738 -0.006 0.000 1.264 70 Q HN 0.546 nan 8.270 nan 0.000 0.446 71 T N 3.631 118.184 114.554 -0.001 0.000 2.842 71 T HA 0.396 4.746 4.350 0.000 0.000 0.308 71 T C -1.005 173.696 174.700 0.002 0.000 1.041 71 T CA -0.382 61.718 62.100 -0.000 0.000 0.964 71 T CB 1.004 69.871 68.868 -0.000 0.000 0.972 71 T HN 0.382 nan 8.240 nan 0.000 0.460 72 V N 2.833 122.748 119.914 0.002 0.000 2.407 72 V HA 0.621 4.741 4.120 0.000 0.000 0.291 72 V C 1.038 177.134 176.094 0.003 0.000 1.018 72 V CA -0.253 62.049 62.300 0.004 0.000 0.842 72 V CB 1.208 33.034 31.823 0.005 0.000 0.996 72 V HN 1.134 nan 8.190 nan 0.000 0.426 73 G N 3.957 112.759 108.800 0.003 0.000 2.225 73 G HA2 -0.005 3.955 3.960 0.000 0.000 0.267 73 G HA3 -0.005 3.955 3.960 0.000 0.000 0.267 73 G C 1.198 176.099 174.900 0.002 0.000 1.024 73 G CA 0.893 45.994 45.100 0.003 0.000 0.784 73 G HN 2.244 nan 8.290 nan 0.000 0.507 74 G N -3.164 105.637 108.800 0.002 0.000 2.217 74 G HA2 -0.072 3.888 3.960 0.000 0.000 0.246 74 G HA3 -0.072 3.888 3.960 0.000 0.000 0.246 74 G C 0.443 175.343 174.900 0.000 0.000 0.990 74 G CA 0.440 45.540 45.100 0.001 0.000 0.627 74 G HN 1.655 nan 8.290 nan 0.000 0.522 75 V N 2.676 122.590 119.914 0.000 0.000 2.385 75 V HA 0.503 4.623 4.120 0.000 0.000 0.269 75 V C 0.445 176.538 176.094 -0.001 0.000 1.043 75 V CA 0.026 62.326 62.300 -0.000 0.000 0.906 75 V CB 1.216 33.039 31.823 0.000 0.000 0.995 75 V HN 0.566 nan 8.190 nan 0.000 0.467 76 E N 6.442 126.640 120.200 -0.003 0.000 2.166 76 E HA 0.746 5.096 4.350 0.000 0.000 0.275 76 E C -1.379 175.217 176.600 -0.007 0.000 0.941 76 E CA -0.788 55.609 56.400 -0.005 0.000 0.784 76 E CB 1.965 31.662 29.700 -0.006 0.000 1.115 76 E HN 0.515 nan 8.360 nan 0.000 0.399 77 L N 2.335 123.553 121.223 -0.008 0.000 2.341 77 L HA 0.433 4.773 4.340 0.000 0.000 0.267 77 L C -0.412 176.449 176.870 -0.016 0.000 1.009 77 L CA -1.469 53.365 54.840 -0.010 0.000 0.819 77 L CB 1.941 43.996 42.059 -0.007 0.000 1.323 77 L HN 0.528 nan 8.230 nan 0.000 0.425 78 N N 1.551 120.240 118.700 -0.019 0.000 2.422 78 N HA 0.470 5.210 4.740 0.000 0.000 0.264 78 N C -0.515 174.975 175.510 -0.033 0.000 1.063 78 N CA -0.119 52.914 53.050 -0.028 0.000 0.959 78 N CB 1.511 39.983 38.487 -0.026 0.000 1.087 78 N HN 0.439 nan 8.380 nan 0.000 0.483 79 V N -1.149 118.738 119.914 -0.046 0.000 3.103 79 V HA 0.965 5.085 4.120 0.000 0.000 0.311 79 V C -0.822 175.217 176.094 -0.092 0.000 1.322 79 V CA -1.304 60.965 62.300 -0.052 0.000 1.063 79 V CB 1.426 33.227 31.823 -0.035 0.000 1.090 79 V HN 0.512 nan 8.190 nan 0.000 0.462 80 A N -0.264 122.494 122.820 -0.104 0.000 2.287 80 A HA 0.876 5.196 4.320 0.000 0.000 0.317 80 A C 1.017 178.499 177.584 -0.169 0.000 1.220 80 A CA -0.077 51.850 52.037 -0.183 0.000 0.835 80 A CB 1.151 20.040 19.000 -0.186 0.000 1.180 80 A HN 2.117 nan 8.150 nan 0.000 0.500 81 A N 3.173 125.832 122.820 -0.269 0.000 1.940 81 A HA 0.173 4.493 4.320 0.000 0.000 0.219 81 A C 0.864 178.445 177.584 -0.005 0.000 1.176 81 A CA 1.751 53.687 52.037 -0.168 0.000 0.631 81 A CB -0.399 18.448 19.000 -0.256 0.000 0.814 81 A HN 1.471 nan 8.150 nan 0.000 0.446 82 W N -3.843 117.436 121.300 -0.035 0.000 2.926 82 W HA 0.698 5.358 4.660 0.000 0.000 0.361 82 W C -1.222 175.244 176.519 -0.089 0.000 1.195 82 W CA -1.140 56.188 57.345 -0.028 0.000 1.177 82 W CB 0.391 29.846 29.460 -0.008 0.000 1.453 82 W HN -0.081 nan 8.180 nan 0.000 0.571 83 R N 0.812 121.518 120.500 0.345 0.000 2.725 83 R HA 0.567 4.907 4.340 0.000 0.000 0.277 83 R C -0.780 175.510 176.300 -0.016 0.000 0.987 83 R CA -0.856 55.232 56.100 -0.019 0.000 0.901 83 R CB 2.666 32.719 30.300 -0.411 0.000 1.207 83 R HN 0.378 nan 8.270 nan 0.000 0.463 84 S N 1.338 116.979 115.700 -0.098 0.000 2.541 84 S HA 0.480 4.950 4.470 0.000 0.000 0.283 84 S C -1.211 173.225 174.600 -0.275 0.000 1.196 84 S CA -0.496 57.685 58.200 -0.031 0.000 1.062 84 S CB 0.659 63.903 63.200 0.074 0.000 1.009 84 S HN 0.341 nan 8.310 nan 0.000 0.502 85 Y N 1.508 121.847 120.300 0.065 0.000 2.331 85 Y HA 0.538 5.089 4.550 0.000 0.000 0.334 85 Y C -0.405 175.524 175.900 0.048 0.000 0.960 85 Y CA -0.947 57.185 58.100 0.054 0.000 1.130 85 Y CB 1.166 39.654 38.460 0.048 0.000 1.164 85 Y HN 0.470 nan 8.280 nan 0.000 0.458 86 L N 4.553 125.879 121.223 0.171 0.000 2.296 86 L HA 0.571 4.911 4.340 0.000 0.000 0.286 86 L C -1.009 175.939 176.870 0.129 0.000 1.023 86 L CA -0.464 54.450 54.840 0.123 0.000 0.812 86 L CB 1.052 43.163 42.059 0.087 0.000 1.223 86 L HN 0.722 nan 8.230 nan 0.000 0.421 87 N N 5.857 124.621 118.700 0.106 0.000 2.504 87 N HA 0.650 5.390 4.740 0.000 0.000 0.280 87 N C -1.328 174.225 175.510 0.072 0.000 1.052 87 N CA -0.591 52.516 53.050 0.094 0.000 0.887 87 N CB 1.083 39.621 38.487 0.085 0.000 1.323 87 N HN 0.686 nan 8.380 nan 0.000 0.509 88 M N 0.492 120.135 119.600 0.072 0.000 2.464 88 M HA 0.627 5.107 4.480 0.000 0.000 0.308 88 M C -1.321 175.021 176.300 0.071 0.000 1.127 88 M CA -0.615 54.721 55.300 0.060 0.000 0.913 88 M CB 2.483 35.111 32.600 0.047 0.000 1.689 88 M HN 0.227 nan 8.290 nan 0.000 0.445 89 E N 2.693 122.932 120.200 0.065 0.000 2.210 89 E HA 0.623 4.973 4.350 0.000 0.000 0.266 89 E C -1.842 174.805 176.600 0.079 0.000 0.883 89 E CA -0.961 55.486 56.400 0.079 0.000 0.761 89 E CB 3.223 32.962 29.700 0.064 0.000 1.156 89 E HN 0.638 nan 8.360 nan 0.000 0.412 90 L N 2.253 123.546 121.223 0.117 0.000 2.372 90 L HA 0.374 4.714 4.340 0.000 0.000 0.274 90 L C -0.984 175.980 176.870 0.156 0.000 0.988 90 L CA -0.094 54.810 54.840 0.107 0.000 0.833 90 L CB 1.880 43.974 42.059 0.058 0.000 1.236 90 L HN 0.372 nan 8.230 nan 0.000 0.410 91 T N 6.648 121.264 114.554 0.104 0.000 2.767 91 T HA 0.657 5.007 4.350 0.000 0.000 0.284 91 T C -0.212 174.546 174.700 0.095 0.000 0.973 91 T CA -0.031 62.128 62.100 0.097 0.000 0.996 91 T CB 0.594 69.500 68.868 0.064 0.000 0.927 91 T HN 0.428 nan 8.240 nan 0.000 0.456 92 I N 5.063 125.698 120.570 0.108 0.000 2.468 92 I HA 0.319 4.489 4.170 0.000 0.000 0.285 92 I C -2.535 173.617 176.117 0.059 0.000 1.039 92 I CA -2.702 58.654 61.300 0.094 0.000 1.074 92 I CB 2.447 40.525 38.000 0.129 0.000 1.228 92 I HN 0.309 nan 8.210 nan 0.000 0.436 93 P HA 0.079 nan 4.420 nan 0.000 0.268 93 P C 1.152 178.408 177.300 -0.074 0.000 1.208 93 P CA -0.161 62.956 63.100 0.028 0.000 0.777 93 P CB 0.600 32.405 31.700 0.176 0.000 0.875 94 I N -2.314 118.078 120.570 -0.297 0.000 3.083 94 I HA -0.110 4.060 4.170 0.000 0.000 0.273 94 I C 0.622 176.507 176.117 -0.387 0.000 1.297 94 I CA 1.320 62.404 61.300 -0.359 0.000 1.452 94 I CB -0.721 37.017 38.000 -0.437 0.000 1.078 94 I HN 0.090 nan 8.210 nan 0.000 0.484 95 F N 2.417 122.379 119.950 0.020 0.000 2.780 95 F HA 0.380 4.907 4.527 -0.000 0.000 0.299 95 F C 1.860 177.671 175.800 0.018 0.000 1.146 95 F CA -0.154 57.856 58.000 0.016 0.000 1.428 95 F CB -0.619 38.389 39.000 0.013 0.000 1.115 95 F HN 0.025 nan 8.300 nan 0.000 0.583 96 A N 1.211 124.111 122.820 0.134 0.000 2.491 96 A HA 0.380 4.700 4.320 0.000 0.000 0.261 96 A C 0.837 178.462 177.584 0.069 0.000 1.101 96 A CA 0.011 52.107 52.037 0.097 0.000 0.772 96 A CB -0.488 18.556 19.000 0.074 0.000 1.043 96 A HN 0.313 nan 8.150 nan 0.000 0.501 97 T N 0.884 115.476 114.554 0.064 0.000 2.770 97 T HA 0.185 4.535 4.350 0.000 0.000 0.281 97 T C 1.040 175.761 174.700 0.035 0.000 0.981 97 T CA -0.161 61.967 62.100 0.047 0.000 0.955 97 T CB 0.309 69.203 68.868 0.044 0.000 1.060 97 T HN 0.478 nan 8.240 nan 0.000 0.531 98 N N 0.323 119.040 118.700 0.028 0.000 2.166 98 N HA -0.055 4.685 4.740 0.000 0.000 0.186 98 N C 2.185 177.704 175.510 0.015 0.000 1.019 98 N CA 1.321 54.383 53.050 0.021 0.000 0.856 98 N CB -0.755 37.743 38.487 0.018 0.000 0.993 98 N HN 0.609 nan 8.380 nan 0.000 0.426 99 S N 0.756 116.466 115.700 0.016 0.000 2.356 99 S HA -0.101 4.369 4.470 0.000 0.000 0.223 99 S C 1.227 175.834 174.600 0.011 0.000 1.032 99 S CA 1.059 59.266 58.200 0.011 0.000 1.005 99 S CB -0.303 62.904 63.200 0.013 0.000 0.867 99 S HN 0.338 nan 8.310 nan 0.000 0.449 100 D N 1.170 121.582 120.400 0.020 0.000 2.123 100 D HA -0.089 4.551 4.640 0.000 0.000 0.196 100 D C 2.091 178.399 176.300 0.012 0.000 0.992 100 D CA 1.026 55.039 54.000 0.022 0.000 0.833 100 D CB -0.597 40.227 40.800 0.038 0.000 0.954 100 D HN 0.392 nan 8.370 nan 0.000 0.455 101 C N 0.887 120.194 119.300 0.011 0.000 2.440 101 C HA -0.054 4.406 4.460 0.000 0.000 0.278 101 C C 2.535 177.512 174.990 -0.023 0.000 1.295 101 C CA 0.167 59.181 59.018 -0.005 0.000 1.738 101 C CB -0.844 26.896 27.740 0.000 0.000 1.987 101 C HN 0.405 nan 8.230 nan 0.000 0.492 102 E N 0.544 120.734 120.200 -0.015 0.000 2.153 102 E HA -0.215 4.135 4.350 0.000 0.000 0.194 102 E C 1.978 178.565 176.600 -0.023 0.000 0.988 102 E CA 0.876 57.263 56.400 -0.022 0.000 0.811 102 E CB -0.217 29.474 29.700 -0.014 0.000 0.746 102 E HN 0.505 nan 8.360 nan 0.000 0.466 103 L N 0.887 122.101 121.223 -0.014 0.000 2.056 103 L HA -0.139 4.201 4.340 0.000 0.000 0.207 103 L C 2.052 178.911 176.870 -0.019 0.000 1.078 103 L CA 1.366 56.199 54.840 -0.013 0.000 0.749 103 L CB -0.137 41.920 42.059 -0.004 0.000 0.901 103 L HN 0.111 nan 8.230 nan 0.000 0.433 104 I N -1.781 118.776 120.570 -0.021 0.000 2.208 104 I HA -0.306 3.864 4.170 0.000 0.000 0.245 104 I C 2.301 178.391 176.117 -0.046 0.000 1.097 104 I CA 1.165 62.447 61.300 -0.030 0.000 1.363 104 I CB -0.392 37.588 38.000 -0.034 0.000 1.051 104 I HN 0.058 nan 8.210 nan 0.000 0.413 105 V N 0.832 120.712 119.914 -0.057 0.000 2.343 105 V HA -0.276 3.844 4.120 0.000 0.000 0.247 105 V C 2.401 178.465 176.094 -0.050 0.000 1.051 105 V CA 1.797 64.056 62.300 -0.068 0.000 1.036 105 V CB -0.649 31.128 31.823 -0.076 0.000 0.654 105 V HN 0.388 nan 8.190 nan 0.000 0.451 106 K N 0.136 120.513 120.400 -0.038 0.000 2.097 106 K HA -0.104 4.216 4.320 0.000 0.000 0.206 106 K C 2.294 178.878 176.600 -0.026 0.000 1.049 106 K CA 1.350 57.619 56.287 -0.030 0.000 0.933 106 K CB -0.369 32.117 32.500 -0.023 0.000 0.717 106 K HN 0.482 nan 8.250 nan 0.000 0.442 107 A N 1.324 124.129 122.820 -0.025 0.000 1.902 107 A HA -0.165 4.155 4.320 0.000 0.000 0.217 107 A C 2.115 179.685 177.584 -0.023 0.000 1.181 107 A CA 1.468 53.493 52.037 -0.020 0.000 0.623 107 A CB -0.416 18.573 19.000 -0.017 0.000 0.818 107 A HN 0.179 nan 8.150 nan 0.000 0.443 108 M N -1.044 118.537 119.600 -0.031 0.000 2.132 108 M HA -0.196 4.284 4.480 0.000 0.000 0.263 108 M C 2.405 178.687 176.300 -0.029 0.000 1.065 108 M CA 1.578 56.858 55.300 -0.032 0.000 1.122 108 M CB -0.434 32.138 32.600 -0.046 0.000 1.365 108 M HN 0.484 nan 8.290 nan 0.000 0.411 109 Q N -0.118 119.662 119.800 -0.033 0.000 2.119 109 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 109 Q C 2.251 178.238 176.000 -0.021 0.000 0.972 109 Q CA 1.375 57.160 55.803 -0.029 0.000 0.847 109 Q CB -0.366 28.352 28.738 -0.032 0.000 0.903 109 Q HN 0.673 nan 8.270 nan 0.000 0.433 110 G N 1.189 109.977 108.800 -0.020 0.000 2.402 110 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 110 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 110 G C 1.400 176.291 174.900 -0.015 0.000 1.162 110 G CA 0.533 45.623 45.100 -0.016 0.000 0.777 110 G HN 0.255 nan 8.290 nan 0.000 0.539 111 L N 0.194 121.408 121.223 -0.015 0.000 2.081 111 L HA 0.032 4.372 4.340 0.000 0.000 0.212 111 L C 2.233 179.096 176.870 -0.010 0.000 1.080 111 L CA 1.606 56.438 54.840 -0.013 0.000 0.754 111 L CB -0.177 41.875 42.059 -0.011 0.000 0.893 111 L HN 0.209 nan 8.230 nan 0.000 0.433 112 L N -1.002 120.215 121.223 -0.010 0.000 2.640 112 L HA 0.121 4.461 4.340 0.000 0.000 0.230 112 L C 0.976 177.843 176.870 -0.006 0.000 1.123 112 L CA -0.240 54.597 54.840 -0.006 0.000 0.900 112 L CB -0.351 41.705 42.059 -0.004 0.000 1.146 112 L HN 0.098 nan 8.230 nan 0.000 0.484 113 K N 1.260 121.655 120.400 -0.009 0.000 2.469 113 K HA -0.038 4.282 4.320 0.000 0.000 0.274 113 K C -0.240 176.357 176.600 -0.005 0.000 0.983 113 K CA -0.314 55.968 56.287 -0.008 0.000 0.974 113 K CB 0.522 33.016 32.500 -0.010 0.000 0.913 113 K HN -0.068 nan 8.250 nan 0.000 0.493 114 D N 1.897 122.295 120.400 -0.003 0.000 2.488 114 D HA 0.051 4.691 4.640 0.000 0.000 0.238 114 D C 1.092 177.391 176.300 -0.001 0.000 1.138 114 D CA 1.729 55.729 54.000 0.000 0.000 0.873 114 D CB 0.939 41.740 40.800 0.002 0.000 1.183 114 D HN 0.823 nan 8.370 nan 0.000 0.458 115 G N 2.751 111.551 108.800 0.000 0.000 2.317 115 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 115 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 115 G C 0.593 175.487 174.900 -0.010 0.000 1.042 115 G CA -0.272 44.827 45.100 -0.002 0.000 0.623 115 G HN 0.521 nan 8.290 nan 0.000 0.509 116 N N 2.080 120.773 118.700 -0.012 0.000 2.444 116 N HA 0.399 5.140 4.740 0.000 0.000 0.255 116 N C -0.992 174.502 175.510 -0.026 0.000 1.255 116 N CA -1.036 52.002 53.050 -0.020 0.000 0.933 116 N CB 0.759 39.235 38.487 -0.017 0.000 1.143 116 N HN 0.074 nan 8.380 nan 0.000 0.453 117 P HA -0.179 nan 4.420 nan 0.000 0.214 117 P C 1.284 178.561 177.300 -0.039 0.000 1.172 117 P CA 1.224 64.288 63.100 -0.059 0.000 0.925 117 P CB 0.155 31.812 31.700 -0.071 0.000 0.793 118 I N -0.111 120.443 120.570 -0.026 0.000 2.091 118 I HA -0.201 3.969 4.170 0.000 0.000 0.239 118 I C -0.563 175.555 176.117 0.001 0.000 1.061 118 I CA 2.515 63.809 61.300 -0.011 0.000 1.317 118 I CB -2.238 35.758 38.000 -0.006 0.000 1.031 118 I HN 0.156 nan 8.210 nan 0.000 0.401 119 P HA -0.077 nan 4.420 nan 0.000 0.220 119 P C 1.609 178.919 177.300 0.016 0.000 1.148 119 P CA 1.457 64.563 63.100 0.011 0.000 0.803 119 P CB -0.007 31.697 31.700 0.007 0.000 0.782 120 S N 0.254 115.961 115.700 0.011 0.000 2.387 120 S HA -0.012 4.458 4.470 0.000 0.000 0.226 120 S C 2.228 176.854 174.600 0.044 0.000 1.026 120 S CA 1.160 59.375 58.200 0.024 0.000 0.972 120 S CB -0.818 62.391 63.200 0.015 0.000 0.814 120 S HN 0.195 nan 8.310 nan 0.000 0.477 121 A N 1.883 124.725 122.820 0.036 0.000 1.855 121 A HA -0.020 4.300 4.320 0.000 0.000 0.215 121 A C 2.056 179.672 177.584 0.055 0.000 1.191 121 A CA 1.166 53.241 52.037 0.064 0.000 0.613 121 A CB -0.805 18.221 19.000 0.044 0.000 0.829 121 A HN 0.445 nan 8.150 nan 0.000 0.442 122 I N 0.027 120.619 120.570 0.038 0.000 2.118 122 I HA -0.339 3.831 4.170 0.000 0.000 0.241 122 I C 2.922 179.061 176.117 0.037 0.000 1.070 122 I CA 1.319 62.640 61.300 0.034 0.000 1.327 122 I CB -0.412 37.607 38.000 0.031 0.000 1.034 122 I HN 0.359 nan 8.210 nan 0.000 0.405 123 A N 0.386 123.228 122.820 0.038 0.000 2.076 123 A HA -0.008 4.312 4.320 0.000 0.000 0.220 123 A C 2.027 179.635 177.584 0.039 0.000 1.160 123 A CA 1.755 53.815 52.037 0.039 0.000 0.653 123 A CB -0.525 18.496 19.000 0.035 0.000 0.801 123 A HN 0.474 nan 8.150 nan 0.000 0.455 124 A N -1.075 121.771 122.820 0.045 0.000 2.630 124 A HA 0.394 4.714 4.320 0.000 0.000 0.290 124 A C 0.490 178.094 177.584 0.034 0.000 1.267 124 A CA -0.174 51.888 52.037 0.042 0.000 0.950 124 A CB -0.363 18.672 19.000 0.058 0.000 1.144 124 A HN 0.367 nan 8.150 nan 0.000 0.527 125 N N 0.384 119.100 118.700 0.027 0.000 2.714 125 N HA -0.136 4.604 4.740 0.000 0.000 0.252 125 N C -0.491 175.032 175.510 0.021 0.000 1.014 125 N CA 1.413 54.471 53.050 0.013 0.000 0.735 125 N CB -0.962 37.523 38.487 -0.002 0.000 0.924 125 N HN 0.517 nan 8.380 nan 0.000 0.540 126 S N -1.773 113.956 115.700 0.047 0.000 2.661 126 S HA 0.840 5.310 4.470 0.000 0.000 0.285 126 S C 0.798 175.453 174.600 0.092 0.000 1.138 126 S CA -0.240 58.005 58.200 0.076 0.000 0.855 126 S CB 2.492 65.772 63.200 0.133 0.000 1.136 126 S HN 0.377 nan 8.310 nan 0.000 0.484 127 G N 0.127 109.001 108.800 0.122 0.000 2.857 127 G HA2 0.633 4.593 3.960 0.000 0.000 0.217 127 G HA3 0.633 4.593 3.960 0.000 0.000 0.217 127 G C -0.808 174.177 174.900 0.142 0.000 1.357 127 G CA -0.566 44.595 45.100 0.102 0.000 1.033 127 G HN 0.505 nan 8.290 nan 0.000 0.571 128 I N 0.588 121.207 120.570 0.082 0.000 2.440 128 I HA 0.466 4.636 4.170 0.000 0.000 0.294 128 I C -0.280 175.892 176.117 0.092 0.000 0.995 128 I CA -0.649 60.649 61.300 -0.004 0.000 1.306 128 I CB 0.538 38.516 38.000 -0.036 0.000 1.407 128 I HN 0.653 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -0.000 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 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758