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 2qoz_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.190 176.117 0.122 0.000 1.063 2 I CA 0.000 61.365 61.300 0.109 0.000 1.566 2 I CB 0.000 38.030 38.000 0.050 0.000 1.214 3 Q N 2.705 122.623 119.800 0.197 0.000 2.873 3 Q HA -0.109 4.231 4.340 -0.000 0.000 0.029 3 Q C -0.533 175.526 176.000 0.098 0.000 1.603 3 Q CA 0.791 56.707 55.803 0.188 0.000 0.223 3 Q CB 0.464 29.336 28.738 0.223 0.000 2.716 3 Q HN 0.635 nan 8.270 nan 0.000 0.315 4 E N 1.679 121.928 120.200 0.081 0.000 2.494 4 E HA -0.122 4.228 4.350 -0.000 0.000 0.262 4 E C 0.887 177.511 176.600 0.040 0.000 1.294 4 E CA 0.641 57.071 56.400 0.050 0.000 1.062 4 E CB 0.125 29.851 29.700 0.044 0.000 0.982 4 E HN 0.644 nan 8.360 nan 0.000 0.495 5 Q N -1.144 118.672 119.800 0.027 0.000 2.210 5 Q HA -0.270 4.070 4.340 -0.000 0.000 0.400 5 Q C -0.228 175.782 176.000 0.017 0.000 0.660 5 Q CA 2.115 57.929 55.803 0.019 0.000 0.981 5 Q CB -2.424 26.325 28.738 0.018 0.000 2.203 5 Q HN 0.843 nan 8.270 nan 0.000 0.888 6 T N 1.408 115.971 114.554 0.015 0.000 1.048 6 T HA -0.176 4.174 4.350 -0.000 0.000 0.714 6 T C 0.183 174.886 174.700 0.005 0.000 0.982 6 T CA 0.858 62.964 62.100 0.010 0.000 3.779 6 T CB -0.545 68.333 68.868 0.016 0.000 2.136 6 T HN 0.274 nan 8.240 nan 0.000 0.373 7 M N 3.748 123.348 119.600 0.000 0.000 2.120 7 M HA 0.415 4.895 4.480 -0.000 0.000 0.354 7 M C -0.064 176.232 176.300 -0.007 0.000 1.287 7 M CA -0.509 54.789 55.300 -0.004 0.000 1.103 7 M CB 0.437 33.034 32.600 -0.006 0.000 1.623 7 M HN 0.565 nan 8.290 nan 0.000 0.471 8 L N 3.562 124.780 121.223 -0.010 0.000 2.381 8 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 8 L C -0.102 176.755 176.870 -0.021 0.000 0.997 8 L CA -1.093 53.738 54.840 -0.014 0.000 0.818 8 L CB 0.554 42.605 42.059 -0.014 0.000 1.310 8 L HN 0.522 nan 8.230 nan 0.000 0.416 9 N N 0.596 119.280 118.700 -0.026 0.000 2.424 9 N HA 0.365 5.105 4.740 -0.000 0.000 0.257 9 N C -0.492 174.998 175.510 -0.034 0.000 1.250 9 N CA -0.572 52.458 53.050 -0.033 0.000 0.946 9 N CB 1.366 39.829 38.487 -0.040 0.000 1.175 9 N HN 0.460 nan 8.380 nan 0.000 0.477 10 V N 0.037 119.930 119.914 -0.034 0.000 2.607 10 V HA 0.334 4.454 4.120 -0.000 0.000 0.289 10 V C 1.199 177.296 176.094 0.004 0.000 1.053 10 V CA -0.439 61.851 62.300 -0.016 0.000 0.996 10 V CB 0.969 32.788 31.823 -0.006 0.000 0.995 10 V HN 0.924 nan 8.190 nan 0.000 0.476 11 A N 2.875 125.714 122.820 0.031 0.000 2.115 11 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 11 A C 0.795 178.538 177.584 0.264 0.000 1.169 11 A CA 0.668 52.757 52.037 0.086 0.000 0.787 11 A CB -0.252 18.743 19.000 -0.008 0.000 0.858 11 A HN 0.968 nan 8.150 nan 0.000 0.474 12 D N -0.616 119.911 120.400 0.211 0.000 2.560 12 D HA 0.418 5.058 4.640 -0.000 0.000 0.277 12 D C -0.020 176.562 176.300 0.469 0.000 1.194 12 D CA -0.359 53.782 54.000 0.235 0.000 1.092 12 D CB 0.045 40.871 40.800 0.044 0.000 1.169 12 D HN 0.327 nan 8.370 nan 0.000 0.607 13 N N -1.721 117.180 118.700 0.335 0.000 2.518 13 N HA 0.422 5.162 4.740 -0.000 0.000 0.284 13 N C -1.264 174.326 175.510 0.133 0.000 1.230 13 N CA -0.124 53.131 53.050 0.342 0.000 0.941 13 N CB 1.332 40.010 38.487 0.318 0.000 1.219 13 N HN 0.926 nan 8.380 nan 0.000 0.560 14 S N -2.108 113.648 115.700 0.094 0.000 3.030 14 S HA 0.093 4.563 4.470 -0.000 0.000 0.855 14 S C 0.672 175.290 174.600 0.029 0.000 0.973 14 S CA 0.363 58.591 58.200 0.046 0.000 1.342 14 S CB -2.040 61.180 63.200 0.035 0.000 0.961 14 S HN 2.433 nan 8.310 nan 0.000 0.275 15 G N 1.864 110.672 108.800 0.013 0.000 2.246 15 G HA2 0.186 4.146 3.960 -0.000 0.000 0.273 15 G HA3 0.186 4.146 3.960 -0.000 0.000 0.273 15 G C 0.809 175.707 174.900 -0.003 0.000 1.055 15 G CA 0.817 45.919 45.100 0.003 0.000 0.851 15 G HN 2.373 nan 8.290 nan 0.000 0.500 16 A N -0.569 122.245 122.820 -0.010 0.000 2.245 16 A HA 0.773 5.093 4.320 -0.000 0.000 0.279 16 A C 1.351 178.913 177.584 -0.038 0.000 1.290 16 A CA 1.397 53.415 52.037 -0.033 0.000 0.819 16 A CB 0.080 19.039 19.000 -0.068 0.000 1.173 16 A HN 1.684 nan 8.150 nan 0.000 0.508 17 R N -2.362 118.105 120.500 -0.055 0.000 3.618 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.580 17 R C -0.410 175.870 176.300 -0.033 0.000 0.243 17 R CA 0.745 56.816 56.100 -0.047 0.000 1.793 17 R CB -0.319 29.956 30.300 -0.041 0.000 0.969 17 R HN 0.886 nan 8.270 nan 0.000 0.583 18 R N -0.032 120.451 120.500 -0.029 0.000 2.457 18 R HA -0.028 4.312 4.340 -0.000 0.000 0.274 18 R C -0.025 176.264 176.300 -0.017 0.000 0.935 18 R CA 1.323 57.410 56.100 -0.022 0.000 1.115 18 R CB -0.006 30.283 30.300 -0.018 0.000 0.860 18 R HN 0.384 nan 8.270 nan 0.000 0.426 19 V N 0.673 120.578 119.914 -0.014 0.000 2.777 19 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 19 V C -0.455 175.635 176.094 -0.007 0.000 1.112 19 V CA -1.140 61.154 62.300 -0.011 0.000 0.917 19 V CB 1.929 33.745 31.823 -0.012 0.000 1.018 19 V HN 0.777 nan 8.190 nan 0.000 0.426 20 M N 5.317 124.915 119.600 -0.004 0.000 2.233 20 M HA 0.651 5.131 4.480 -0.000 0.000 0.355 20 M C 0.038 176.339 176.300 0.003 0.000 1.191 20 M CA -0.229 55.071 55.300 -0.000 0.000 1.101 20 M CB 1.210 33.810 32.600 0.001 0.000 1.592 20 M HN 1.143 nan 8.290 nan 0.000 0.461 21 C N 6.178 125.482 119.300 0.007 0.000 2.534 21 C HA 0.551 5.011 4.460 -0.000 0.000 0.385 21 C C 1.031 176.030 174.990 0.014 0.000 1.264 21 C CA -0.447 58.578 59.018 0.012 0.000 2.342 21 C CB -0.397 27.354 27.740 0.019 0.000 2.564 21 C HN 1.035 nan 8.230 nan 0.000 0.603 22 I N -0.098 120.480 120.570 0.014 0.000 4.541 22 I HA 0.570 4.740 4.170 -0.000 0.000 0.337 22 I C -0.410 175.715 176.117 0.014 0.000 1.338 22 I CA -0.195 61.113 61.300 0.013 0.000 1.244 22 I CB -0.402 37.603 38.000 0.008 0.000 1.417 22 I HN 0.551 nan 8.210 nan 0.000 0.501 23 K N 0.780 121.190 120.400 0.017 0.000 2.633 23 K HA 0.353 4.673 4.320 -0.000 0.000 0.268 23 K C -1.483 175.129 176.600 0.020 0.000 1.005 23 K CA -0.288 56.008 56.287 0.015 0.000 0.976 23 K CB 2.090 34.594 32.500 0.005 0.000 1.372 23 K HN -0.066 nan 8.250 nan 0.000 0.420 24 V N 5.771 125.698 119.914 0.022 0.000 2.267 24 V HA 0.231 4.351 4.120 -0.000 0.000 0.254 24 V C -0.206 175.896 176.094 0.015 0.000 1.144 24 V CA -0.603 61.714 62.300 0.027 0.000 0.992 24 V CB -0.456 31.388 31.823 0.035 0.000 1.199 24 V HN 0.506 nan 8.190 nan 0.000 0.493 25 L N 3.590 124.824 121.223 0.018 0.000 2.490 25 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 25 L C 1.169 178.049 176.870 0.016 0.000 1.201 25 L CA 1.241 56.090 54.840 0.013 0.000 0.869 25 L CB 0.021 42.092 42.059 0.019 0.000 1.123 25 L HN 0.715 nan 8.230 nan 0.000 0.484 26 G N 0.600 109.404 108.800 0.007 0.000 2.507 26 G HA2 0.487 4.447 3.960 -0.000 0.000 0.225 26 G HA3 0.487 4.447 3.960 -0.000 0.000 0.225 26 G C 0.044 174.943 174.900 -0.002 0.000 1.078 26 G CA -0.097 45.007 45.100 0.007 0.000 0.939 26 G HN 1.264 nan 8.290 nan 0.000 0.538 27 G N -0.983 107.812 108.800 -0.009 0.000 2.479 27 G HA2 0.439 4.399 3.960 -0.000 0.000 0.686 27 G HA3 0.439 4.399 3.960 -0.000 0.000 0.686 27 G C -0.100 174.783 174.900 -0.027 0.000 1.295 27 G CA 0.308 45.401 45.100 -0.013 0.000 0.922 27 G HN 1.828 nan 8.290 nan 0.000 0.582 28 S N -0.124 115.558 115.700 -0.029 0.000 2.565 28 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 28 S C 1.295 175.890 174.600 -0.008 0.000 1.326 28 S CA 0.885 59.038 58.200 -0.079 0.000 1.045 28 S CB 0.052 63.209 63.200 -0.072 0.000 0.918 28 S HN 1.580 nan 8.310 nan 0.000 0.505 29 H N 0.307 119.358 119.070 -0.032 0.000 3.329 29 H HA -0.167 4.389 4.556 -0.000 0.000 0.245 29 H C 0.549 175.830 175.328 -0.077 0.000 1.099 29 H CA 1.292 57.312 56.048 -0.046 0.000 1.186 29 H CB -1.132 28.604 29.762 -0.043 0.000 1.243 29 H HN 0.744 nan 8.280 nan 0.000 0.319 30 R N 2.347 122.853 120.500 0.010 0.000 2.561 30 R HA -0.060 4.280 4.340 -0.000 0.000 0.347 30 R C 1.310 177.539 176.300 -0.118 0.000 0.916 30 R CA -0.057 56.014 56.100 -0.049 0.000 1.063 30 R CB 0.374 30.654 30.300 -0.034 0.000 0.916 30 R HN 0.120 nan 8.270 nan 0.000 0.410 31 R N 3.430 123.768 120.500 -0.269 0.000 2.292 31 R HA -0.201 4.139 4.340 -0.000 0.000 0.216 31 R C 0.320 176.326 176.300 -0.489 0.000 1.071 31 R CA 1.926 57.672 56.100 -0.591 0.000 0.838 31 R CB -0.826 28.730 30.300 -1.239 0.000 0.800 31 R HN 0.615 nan 8.270 nan 0.000 0.434 32 Y N -2.447 117.872 120.300 0.032 0.000 2.773 32 Y HA 0.750 5.300 4.550 -0.000 0.000 0.323 32 Y C 0.027 175.945 175.900 0.030 0.000 1.183 32 Y CA -1.202 56.914 58.100 0.028 0.000 1.144 32 Y CB 0.766 39.242 38.460 0.026 0.000 1.340 32 Y HN 0.319 nan 8.280 nan 0.000 0.531 33 A N -0.711 122.238 122.820 0.215 0.000 2.486 33 A HA 1.000 5.320 4.320 -0.000 0.000 0.289 33 A C -0.120 177.537 177.584 0.122 0.000 1.176 33 A CA -0.224 51.891 52.037 0.131 0.000 0.757 33 A CB 1.397 20.450 19.000 0.089 0.000 1.337 33 A HN 1.524 nan 8.150 nan 0.000 0.423 34 G N -2.191 106.665 108.800 0.094 0.000 2.512 34 G HA2 0.557 4.517 3.960 -0.000 0.000 0.181 34 G HA3 0.557 4.517 3.960 -0.000 0.000 0.181 34 G C 0.806 175.753 174.900 0.078 0.000 1.173 34 G CA 1.187 46.335 45.100 0.080 0.000 0.988 34 G HN 2.229 nan 8.290 nan 0.000 0.485 35 V N -2.077 117.889 119.914 0.087 0.000 0.657 35 V HA -0.167 3.953 4.120 -0.000 0.000 0.092 35 V C 1.553 177.696 176.094 0.081 0.000 1.253 35 V CA 2.721 65.079 62.300 0.097 0.000 3.207 35 V CB -1.582 30.299 31.823 0.097 0.000 0.436 35 V HN 2.838 nan 8.190 nan 0.000 0.427 36 G N 1.673 110.529 108.800 0.094 0.000 4.485 36 G HA2 0.562 4.522 3.960 -0.000 0.000 0.238 36 G HA3 0.562 4.522 3.960 -0.000 0.000 0.238 36 G C -0.916 174.089 174.900 0.175 0.000 1.216 36 G CA 0.230 45.394 45.100 0.107 0.000 0.611 36 G HN 0.821 nan 8.290 nan 0.000 0.422 37 D N 0.288 120.762 120.400 0.124 0.000 2.592 37 D HA 0.497 5.137 4.640 -0.000 0.000 0.259 37 D C 0.181 176.551 176.300 0.118 0.000 1.144 37 D CA -0.717 53.372 54.000 0.150 0.000 1.080 37 D CB 1.398 42.260 40.800 0.103 0.000 1.225 37 D HN -0.034 nan 8.370 nan 0.000 0.619 38 I N 1.021 121.666 120.570 0.125 0.000 2.396 38 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 38 I C -0.037 176.110 176.117 0.051 0.000 0.999 38 I CA -0.257 61.096 61.300 0.089 0.000 1.310 38 I CB 0.834 38.901 38.000 0.111 0.000 1.404 38 I HN 0.172 nan 8.210 nan 0.000 0.496 39 I N 5.227 125.813 120.570 0.028 0.000 2.769 39 I HA 0.243 4.412 4.170 -0.000 0.000 0.298 39 I C -0.251 175.874 176.117 0.014 0.000 1.128 39 I CA -1.082 60.231 61.300 0.022 0.000 1.031 39 I CB 2.217 40.227 38.000 0.017 0.000 1.235 39 I HN 0.373 nan 8.210 nan 0.000 0.423 40 K N 5.071 125.479 120.400 0.014 0.000 2.250 40 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 40 K C -0.573 176.031 176.600 0.007 0.000 1.098 40 K CA -0.164 56.129 56.287 0.010 0.000 0.916 40 K CB 0.121 32.627 32.500 0.010 0.000 1.209 40 K HN 0.439 nan 8.250 nan 0.000 0.461 41 I N 2.005 122.577 120.570 0.002 0.000 2.934 41 I HA 0.415 4.585 4.170 -0.000 0.000 0.315 41 I C -0.521 175.596 176.117 -0.000 0.000 0.997 41 I CA 0.101 61.401 61.300 -0.000 0.000 1.184 41 I CB 1.913 39.909 38.000 -0.006 0.000 1.400 41 I HN 0.618 nan 8.210 nan 0.000 0.549 42 T N 5.962 120.515 114.554 -0.001 0.000 3.233 42 T HA 0.414 4.764 4.350 -0.000 0.000 0.324 42 T C -0.248 174.450 174.700 -0.003 0.000 0.992 42 T CA -0.361 61.738 62.100 -0.001 0.000 1.414 42 T CB -0.299 68.569 68.868 0.000 0.000 0.935 42 T HN 0.383 nan 8.240 nan 0.000 0.544 43 I N 2.699 123.266 120.570 -0.004 0.000 3.214 43 I HA -0.157 4.013 4.170 -0.000 0.000 0.332 43 I C 1.374 177.487 176.117 -0.006 0.000 1.225 43 I CA 0.654 61.951 61.300 -0.006 0.000 1.453 43 I CB 0.451 38.448 38.000 -0.005 0.000 1.321 43 I HN 0.373 nan 8.210 nan 0.000 0.518 44 K N 5.155 125.550 120.400 -0.007 0.000 2.373 44 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 44 K C 0.867 177.461 176.600 -0.009 0.000 1.054 44 K CA 0.259 56.542 56.287 -0.007 0.000 1.065 44 K CB 0.869 33.365 32.500 -0.007 0.000 0.886 44 K HN 0.583 nan 8.250 nan 0.000 0.546 45 E N 0.172 120.365 120.200 -0.012 0.000 2.941 45 E HA 0.247 4.597 4.350 -0.000 0.000 0.180 45 E C -0.037 176.555 176.600 -0.014 0.000 1.130 45 E CA 0.510 56.902 56.400 -0.014 0.000 1.243 45 E CB -0.003 29.685 29.700 -0.019 0.000 1.582 45 E HN 0.048 nan 8.360 nan 0.000 0.499 46 A N 1.113 123.924 122.820 -0.015 0.000 2.507 46 A HA -0.240 4.080 4.320 -0.000 0.000 0.684 46 A C -0.082 177.494 177.584 -0.014 0.000 0.218 46 A CA 0.459 52.489 52.037 -0.012 0.000 0.164 46 A CB -1.146 17.850 19.000 -0.008 0.000 3.954 46 A HN 0.204 nan 8.150 nan 0.000 0.547 47 I N 3.234 123.796 120.570 -0.013 0.000 2.713 47 I HA 0.410 4.580 4.170 -0.000 0.000 0.300 47 I C -0.028 176.084 176.117 -0.008 0.000 1.009 47 I CA -1.069 60.223 61.300 -0.014 0.000 1.305 47 I CB 0.711 38.704 38.000 -0.012 0.000 1.430 47 I HN 0.667 nan 8.210 nan 0.000 0.546 48 P HA -0.179 nan 4.420 nan 0.000 0.212 48 P C 1.169 178.467 177.300 -0.003 0.000 1.178 48 P CA 1.753 64.850 63.100 -0.006 0.000 0.915 48 P CB 0.190 31.886 31.700 -0.006 0.000 0.788 49 R N -0.497 120.003 120.500 -0.001 0.000 2.036 49 R HA 0.211 4.551 4.340 -0.000 0.000 0.216 49 R C 1.883 178.185 176.300 0.004 0.000 1.241 49 R CA 0.789 56.890 56.100 0.002 0.000 0.964 49 R CB -1.532 28.770 30.300 0.003 0.000 0.828 49 R HN 0.249 nan 8.270 nan 0.000 0.468 50 G N 1.085 109.889 108.800 0.007 0.000 2.578 50 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.313 50 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.313 50 G C 0.480 175.386 174.900 0.009 0.000 1.324 50 G CA 1.330 46.436 45.100 0.011 0.000 0.955 50 G HN 0.481 nan 8.290 nan 0.000 0.541 51 K N -1.838 118.567 120.400 0.009 0.000 2.494 51 K HA 0.376 4.696 4.320 -0.000 0.000 0.201 51 K C 0.958 177.560 176.600 0.005 0.000 1.338 51 K CA 1.274 57.565 56.287 0.007 0.000 0.935 51 K CB -0.095 32.410 32.500 0.008 0.000 1.514 51 K HN 1.405 nan 8.250 nan 0.000 0.490 52 V N 2.998 122.915 119.914 0.005 0.000 2.304 52 V HA 0.482 4.602 4.120 -0.000 0.000 0.269 52 V C -0.141 175.953 176.094 0.001 0.000 1.036 52 V CA -1.250 61.051 62.300 0.002 0.000 0.840 52 V CB 0.131 31.955 31.823 0.002 0.000 1.036 52 V HN 0.327 nan 8.190 nan 0.000 0.466 53 K N 4.156 124.556 120.400 -0.000 0.000 2.132 53 K HA 0.286 4.606 4.320 -0.000 0.000 0.240 53 K C 0.296 176.895 176.600 -0.003 0.000 1.036 53 K CA -0.478 55.808 56.287 -0.002 0.000 0.888 53 K CB 0.594 33.093 32.500 -0.001 0.000 1.071 53 K HN 0.720 nan 8.250 nan 0.000 0.502 54 K N -0.804 119.594 120.400 -0.004 0.000 2.285 54 K HA 0.056 4.376 4.320 -0.000 0.000 0.255 54 K C 0.984 177.583 176.600 -0.003 0.000 1.000 54 K CA 0.631 56.915 56.287 -0.004 0.000 0.887 54 K CB -0.876 31.621 32.500 -0.005 0.000 0.997 54 K HN 0.913 nan 8.250 nan 0.000 0.510 55 G N -0.055 108.744 108.800 -0.003 0.000 2.189 55 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 55 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 55 G C -0.425 174.474 174.900 -0.001 0.000 0.975 55 G CA 0.565 45.664 45.100 -0.002 0.000 0.644 55 G HN 0.731 nan 8.290 nan 0.000 0.537 56 D N 0.353 120.752 120.400 -0.002 0.000 2.351 56 D HA 0.423 5.063 4.640 -0.000 0.000 0.251 56 D C 0.338 176.637 176.300 -0.001 0.000 1.137 56 D CA 0.193 54.193 54.000 -0.001 0.000 0.879 56 D CB 1.719 42.519 40.800 -0.001 0.000 1.181 56 D HN 0.100 nan 8.370 nan 0.000 0.448 57 V N 5.252 125.166 119.914 -0.000 0.000 2.313 57 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 57 V C 0.546 176.641 176.094 0.001 0.000 1.017 57 V CA -0.432 61.868 62.300 0.000 0.000 0.823 57 V CB 0.473 32.296 31.823 0.001 0.000 1.010 57 V HN 0.359 nan 8.190 nan 0.000 0.443 58 L N 3.017 124.240 121.223 0.000 0.000 2.218 58 L HA 0.858 5.198 4.340 -0.000 0.000 0.243 58 L C -0.720 176.151 176.870 0.001 0.000 1.132 58 L CA -1.271 53.569 54.840 0.001 0.000 1.052 58 L CB 2.116 44.175 42.059 -0.001 0.000 1.599 58 L HN 0.463 nan 8.230 nan 0.000 0.468 59 K N 0.017 120.418 120.400 0.001 0.000 2.350 59 K HA 0.978 5.298 4.320 -0.000 0.000 0.241 59 K C -1.147 175.446 176.600 -0.011 0.000 0.994 59 K CA -0.687 55.601 56.287 0.002 0.000 0.839 59 K CB 2.385 34.893 32.500 0.013 0.000 1.244 59 K HN 0.924 nan 8.250 nan 0.000 0.443 60 A N 0.400 123.209 122.820 -0.019 0.000 2.599 60 A HA 0.593 4.913 4.320 -0.000 0.000 0.290 60 A C -1.253 176.288 177.584 -0.072 0.000 1.101 60 A CA -0.680 51.325 52.037 -0.052 0.000 0.674 60 A CB 1.307 20.278 19.000 -0.049 0.000 1.277 60 A HN 0.787 nan 8.150 nan 0.000 0.419 61 V N -0.767 119.058 119.914 -0.150 0.000 2.630 61 V HA 0.823 4.943 4.120 -0.000 0.000 0.305 61 V C -0.035 175.975 176.094 -0.139 0.000 1.046 61 V CA -0.781 61.406 62.300 -0.188 0.000 0.934 61 V CB 1.127 32.653 31.823 -0.495 0.000 1.003 61 V HN 0.882 nan 8.190 nan 0.000 0.451 62 V N 4.003 123.868 119.914 -0.081 0.000 2.649 62 V HA 0.326 4.446 4.120 -0.000 0.000 0.292 62 V C 0.937 176.978 176.094 -0.089 0.000 1.055 62 V CA 0.043 62.305 62.300 -0.064 0.000 1.023 62 V CB 1.182 32.996 31.823 -0.015 0.000 0.992 62 V HN 0.841 nan 8.190 nan 0.000 0.480 63 V N 2.988 122.829 119.914 -0.122 0.000 3.359 63 V HA 0.317 4.437 4.120 -0.000 0.000 0.245 63 V C 0.494 176.405 176.094 -0.305 0.000 1.247 63 V CA 0.323 62.516 62.300 -0.178 0.000 1.145 63 V CB 0.348 32.053 31.823 -0.197 0.000 0.906 63 V HN 0.832 nan 8.190 nan 0.000 0.464 64 R N 0.528 120.852 120.500 -0.293 0.000 2.621 64 R HA 0.654 4.994 4.340 -0.000 0.000 0.284 64 R C -0.603 175.672 176.300 -0.041 0.000 0.998 64 R CA 0.094 55.965 56.100 -0.383 0.000 0.895 64 R CB 2.110 32.008 30.300 -0.670 0.000 1.195 64 R HN 0.336 nan 8.270 nan 0.000 0.450 65 T N -1.933 112.716 114.554 0.158 0.000 2.912 65 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 65 T C 0.439 175.243 174.700 0.175 0.000 1.052 65 T CA -1.057 61.122 62.100 0.131 0.000 0.996 65 T CB 1.934 70.864 68.868 0.103 0.000 1.070 65 T HN 0.474 nan 8.240 nan 0.000 0.465 66 K N 0.715 121.174 120.400 0.099 0.000 2.097 66 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 66 K C 2.253 178.884 176.600 0.050 0.000 1.049 66 K CA 0.942 57.274 56.287 0.075 0.000 0.933 66 K CB -0.068 32.454 32.500 0.036 0.000 0.717 66 K HN 0.537 nan 8.250 nan 0.000 0.442 67 K N 0.985 121.408 120.400 0.039 0.000 2.032 67 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 67 K C 0.862 177.479 176.600 0.029 0.000 1.048 67 K CA 1.954 58.253 56.287 0.021 0.000 0.927 67 K CB -0.296 32.212 32.500 0.013 0.000 0.712 67 K HN 0.321 nan 8.250 nan 0.000 0.441 68 G N -0.841 107.999 108.800 0.067 0.000 2.582 68 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.222 68 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.222 68 G C -1.095 173.845 174.900 0.066 0.000 1.311 68 G CA -0.367 44.766 45.100 0.055 0.000 0.915 68 G HN 0.301 nan 8.290 nan 0.000 0.528 69 V N -0.005 119.933 119.914 0.039 0.000 3.087 69 V HA 0.966 5.086 4.120 -0.000 0.000 0.306 69 V C 0.035 176.138 176.094 0.016 0.000 1.187 69 V CA -0.235 62.094 62.300 0.050 0.000 0.999 69 V CB 2.126 34.004 31.823 0.092 0.000 1.049 69 V HN 1.642 nan 8.190 nan 0.000 0.431 70 R N 1.472 121.985 120.500 0.021 0.000 2.710 70 R HA 0.860 5.200 4.340 -0.000 0.000 0.270 70 R C -1.536 174.774 176.300 0.016 0.000 1.021 70 R CA -1.095 55.010 56.100 0.009 0.000 0.889 70 R CB 2.194 32.495 30.300 0.001 0.000 1.243 70 R HN 0.498 nan 8.270 nan 0.000 0.464 71 R N 0.811 121.318 120.500 0.011 0.000 2.912 71 R HA 0.456 4.796 4.340 -0.000 0.000 0.262 71 R C -2.027 174.278 176.300 0.009 0.000 1.057 71 R CA -2.559 53.549 56.100 0.013 0.000 0.981 71 R CB 0.652 30.961 30.300 0.016 0.000 1.201 71 R HN 0.462 nan 8.270 nan 0.000 0.484 72 P HA -0.370 nan 4.420 nan 0.000 0.226 72 P C 0.769 178.071 177.300 0.004 0.000 0.981 72 P CA 2.383 65.487 63.100 0.007 0.000 1.055 72 P CB -0.091 31.613 31.700 0.007 0.000 0.721 73 D N -1.413 118.988 120.400 0.003 0.000 2.254 73 D HA -0.227 4.413 4.640 -0.000 0.000 0.201 73 D C 1.578 177.877 176.300 -0.001 0.000 0.998 73 D CA 2.245 56.245 54.000 0.000 0.000 0.885 73 D CB -0.827 39.973 40.800 -0.001 0.000 0.915 73 D HN 0.471 nan 8.370 nan 0.000 0.460 74 G N 0.052 108.851 108.800 -0.001 0.000 2.313 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.215 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.215 74 G C 0.454 175.349 174.900 -0.007 0.000 1.023 74 G CA 0.773 45.871 45.100 -0.002 0.000 0.626 74 G HN 1.004 nan 8.290 nan 0.000 0.503 75 S N -0.009 115.685 115.700 -0.010 0.000 2.559 75 S HA 0.495 4.965 4.470 -0.000 0.000 0.282 75 S C 0.180 174.766 174.600 -0.023 0.000 1.336 75 S CA 0.542 58.731 58.200 -0.018 0.000 1.037 75 S CB 1.732 64.920 63.200 -0.020 0.000 0.853 75 S HN 1.447 nan 8.310 nan 0.000 0.523 76 V N 2.597 122.490 119.914 -0.036 0.000 2.876 76 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 76 V C -0.345 175.696 176.094 -0.087 0.000 1.085 76 V CA -0.871 61.401 62.300 -0.046 0.000 0.945 76 V CB 1.677 33.478 31.823 -0.036 0.000 1.017 76 V HN 0.930 nan 8.190 nan 0.000 0.428 77 I N 4.187 124.684 120.570 -0.122 0.000 2.406 77 I HA 0.680 4.850 4.170 -0.000 0.000 0.290 77 I C -0.273 175.640 176.117 -0.339 0.000 0.999 77 I CA -0.571 60.576 61.300 -0.254 0.000 1.124 77 I CB 1.706 39.536 38.000 -0.284 0.000 1.289 77 I HN 0.713 nan 8.210 nan 0.000 0.441 78 R N 5.295 125.549 120.500 -0.411 0.000 2.510 78 R HA 0.524 4.864 4.340 -0.000 0.000 0.294 78 R C -1.841 174.284 176.300 -0.291 0.000 1.056 78 R CA -0.679 55.245 56.100 -0.292 0.000 0.918 78 R CB 0.827 31.070 30.300 -0.094 0.000 1.187 78 R HN 0.223 nan 8.270 nan 0.000 0.437 79 F N 2.304 122.256 119.950 0.004 0.000 2.420 79 F HA 0.181 4.708 4.527 -0.000 0.000 0.352 79 F C 0.691 176.491 175.800 0.000 0.000 1.108 79 F CA -1.351 56.651 58.000 0.004 0.000 1.162 79 F CB 0.765 39.769 39.000 0.007 0.000 1.118 79 F HN 0.469 nan 8.300 nan 0.000 0.510 80 D N 1.927 122.421 120.400 0.158 0.000 2.398 80 D HA 0.395 5.035 4.640 -0.000 0.000 0.250 80 D C 0.403 176.754 176.300 0.085 0.000 1.287 80 D CA -0.062 53.993 54.000 0.092 0.000 0.992 80 D CB 0.578 41.409 40.800 0.052 0.000 1.071 80 D HN 0.892 nan 8.370 nan 0.000 0.514 81 G N 2.350 111.197 108.800 0.078 0.000 2.588 81 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.239 81 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.239 81 G C -0.793 174.123 174.900 0.027 0.000 1.275 81 G CA -1.152 43.973 45.100 0.041 0.000 1.181 81 G HN 0.399 nan 8.290 nan 0.000 0.595 82 N N 0.743 119.452 118.700 0.016 0.000 2.434 82 N HA 0.438 5.178 4.740 -0.000 0.000 0.268 82 N C 0.348 175.841 175.510 -0.029 0.000 1.256 82 N CA 0.965 54.015 53.050 -0.001 0.000 0.914 82 N CB 1.739 40.227 38.487 0.003 0.000 1.088 82 N HN 1.061 nan 8.380 nan 0.000 0.478 83 A N 1.458 124.241 122.820 -0.062 0.000 2.401 83 A HA 0.700 5.020 4.320 -0.000 0.000 0.310 83 A C -0.058 177.476 177.584 -0.083 0.000 1.075 83 A CA -0.746 51.247 52.037 -0.074 0.000 0.746 83 A CB 1.105 20.046 19.000 -0.099 0.000 1.277 83 A HN 0.855 nan 8.150 nan 0.000 0.425 84 C N -0.491 118.770 119.300 -0.065 0.000 3.108 84 C HA 0.921 5.381 4.460 -0.000 0.000 0.321 84 C C -0.865 174.084 174.990 -0.067 0.000 1.357 84 C CA -0.770 58.205 59.018 -0.071 0.000 1.562 84 C CB 0.945 28.653 27.740 -0.053 0.000 2.003 84 C HN 0.770 nan 8.230 nan 0.000 0.460 85 V N 2.742 122.602 119.914 -0.089 0.000 2.409 85 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 85 V C -0.047 175.996 176.094 -0.085 0.000 1.017 85 V CA -0.178 62.073 62.300 -0.082 0.000 0.841 85 V CB 1.107 32.860 31.823 -0.116 0.000 1.003 85 V HN 0.870 nan 8.190 nan 0.000 0.426 86 L N 5.913 127.106 121.223 -0.050 0.000 2.482 86 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 86 L C -0.197 176.644 176.870 -0.049 0.000 1.228 86 L CA 0.311 55.127 54.840 -0.041 0.000 0.827 86 L CB -0.201 41.846 42.059 -0.020 0.000 1.099 86 L HN 0.600 nan 8.230 nan 0.000 0.494 87 L N -1.419 119.781 121.223 -0.038 0.000 2.582 87 L HA 0.480 4.820 4.340 -0.000 0.000 0.257 87 L C -0.446 176.419 176.870 -0.009 0.000 0.974 87 L CA -0.910 53.911 54.840 -0.030 0.000 0.851 87 L CB 1.705 43.735 42.059 -0.049 0.000 1.424 87 L HN 0.639 nan 8.230 nan 0.000 0.412 88 N N 1.534 120.234 118.700 -0.000 0.000 2.219 88 N HA -0.117 4.623 4.740 -0.000 0.000 0.263 88 N C 0.622 176.140 175.510 0.013 0.000 1.269 88 N CA 0.815 53.869 53.050 0.007 0.000 0.831 88 N CB 0.546 39.039 38.487 0.010 0.000 1.059 88 N HN 0.955 nan 8.380 nan 0.000 0.475 89 N N 2.874 121.581 118.700 0.011 0.000 2.006 89 N HA -0.254 4.486 4.740 -0.000 0.000 0.193 89 N C 0.707 176.229 175.510 0.020 0.000 1.090 89 N CA 1.441 54.500 53.050 0.014 0.000 0.883 89 N CB -0.075 38.418 38.487 0.010 0.000 1.063 89 N HN 0.711 nan 8.380 nan 0.000 0.430 90 N N -0.144 118.566 118.700 0.016 0.000 2.535 90 N HA -0.006 4.734 4.740 -0.000 0.000 0.203 90 N C -0.340 175.182 175.510 0.020 0.000 1.301 90 N CA 0.377 53.437 53.050 0.017 0.000 0.859 90 N CB 0.486 38.980 38.487 0.012 0.000 1.055 90 N HN 0.142 nan 8.380 nan 0.000 0.457 91 S N -1.148 114.567 115.700 0.025 0.000 2.733 91 S HA 0.074 4.544 4.470 -0.000 0.000 0.270 91 S C -0.307 174.317 174.600 0.041 0.000 1.062 91 S CA -0.487 57.729 58.200 0.027 0.000 1.256 91 S CB 1.176 64.387 63.200 0.019 0.000 1.187 91 S HN 0.216 nan 8.310 nan 0.000 0.666 92 E N 1.444 121.674 120.200 0.050 0.000 3.964 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.215 92 E C -0.590 176.043 176.600 0.056 0.000 1.473 92 E CA 0.890 57.336 56.400 0.077 0.000 2.344 92 E CB -0.999 28.782 29.700 0.135 0.000 2.114 92 E HN 0.315 nan 8.360 nan 0.000 0.475 93 Q N -1.191 118.653 119.800 0.074 0.000 3.230 93 Q HA -0.119 4.221 4.340 -0.000 0.000 0.025 93 Q C -2.313 173.682 176.000 -0.008 0.000 1.707 93 Q CA 1.158 56.984 55.803 0.039 0.000 0.242 93 Q CB -1.417 27.346 28.738 0.042 0.000 0.584 93 Q HN 0.485 nan 8.270 nan 0.000 0.322 94 P HA -0.050 nan 4.420 nan 0.000 0.260 94 P C 0.761 178.046 177.300 -0.025 0.000 1.172 94 P CA 0.303 63.376 63.100 -0.046 0.000 0.760 94 P CB 0.294 31.959 31.700 -0.058 0.000 0.773 95 I N 2.965 123.522 120.570 -0.021 0.000 2.830 95 I HA 0.030 4.200 4.170 -0.000 0.000 0.263 95 I C 1.157 177.269 176.117 -0.009 0.000 1.230 95 I CA 0.964 62.258 61.300 -0.010 0.000 1.480 95 I CB -0.252 37.744 38.000 -0.006 0.000 1.095 95 I HN 0.402 nan 8.210 nan 0.000 0.455 96 G N -1.272 107.519 108.800 -0.014 0.000 2.521 96 G HA2 0.380 4.340 3.960 -0.000 0.000 0.323 96 G HA3 0.380 4.340 3.960 -0.000 0.000 0.323 96 G C 0.720 175.600 174.900 -0.034 0.000 1.211 96 G CA 0.336 45.428 45.100 -0.012 0.000 0.979 96 G HN 0.255 nan 8.290 nan 0.000 0.490 97 T N -1.801 112.727 114.554 -0.043 0.000 2.898 97 T HA 0.085 4.435 4.350 -0.000 0.000 0.241 97 T C 1.141 175.774 174.700 -0.111 0.000 1.024 97 T CA 0.379 62.442 62.100 -0.061 0.000 1.174 97 T CB -0.196 68.642 68.868 -0.049 0.000 0.873 97 T HN 0.694 nan 8.240 nan 0.000 0.422 98 R N 0.483 120.878 120.500 -0.175 0.000 2.486 98 R HA 0.698 5.038 4.340 -0.000 0.000 0.286 98 R C -1.403 174.611 176.300 -0.477 0.000 0.999 98 R CA -0.850 55.061 56.100 -0.314 0.000 0.993 98 R CB 0.555 30.622 30.300 -0.388 0.000 1.084 98 R HN 0.173 nan 8.270 nan 0.000 0.487 99 I N 2.428 122.722 120.570 -0.460 0.000 2.474 99 I HA 0.373 4.542 4.170 -0.000 0.000 0.294 99 I C -0.720 175.106 176.117 -0.485 0.000 1.005 99 I CA -0.698 60.367 61.300 -0.391 0.000 1.113 99 I CB 1.409 39.305 38.000 -0.173 0.000 1.289 99 I HN 0.540 nan 8.210 nan 0.000 0.436 100 F N 2.631 122.555 119.950 -0.042 0.000 2.457 100 F HA 0.799 5.326 4.527 -0.000 0.000 0.330 100 F C 1.050 176.820 175.800 -0.050 0.000 1.069 100 F CA -0.813 57.165 58.000 -0.037 0.000 1.009 100 F CB 0.581 39.562 39.000 -0.033 0.000 1.276 100 F HN 0.666 nan 8.300 nan 0.000 0.492 101 G N 1.333 110.232 108.800 0.164 0.000 2.870 101 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.685 101 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.685 101 G C -2.941 171.966 174.900 0.011 0.000 1.556 101 G CA -1.290 43.847 45.100 0.063 0.000 1.042 101 G HN 0.524 nan 8.290 nan 0.000 0.592 102 P HA 0.455 nan 4.420 nan 0.000 0.272 102 P C 0.796 178.062 177.300 -0.057 0.000 1.230 102 P CA 0.369 63.490 63.100 0.034 0.000 0.788 102 P CB 1.371 33.157 31.700 0.143 0.000 0.949 103 V N -0.733 119.178 119.914 -0.004 0.000 4.247 103 V HA 0.812 4.932 4.120 -0.000 0.000 0.284 103 V C -0.160 175.994 176.094 0.100 0.000 1.349 103 V CA -0.409 61.867 62.300 -0.040 0.000 0.885 103 V CB 0.718 32.528 31.823 -0.022 0.000 1.296 103 V HN 0.679 nan 8.190 nan 0.000 0.458 104 T N -0.455 114.160 114.554 0.101 0.000 2.923 104 T HA 0.456 4.806 4.350 -0.000 0.000 0.311 104 T C 0.611 175.374 174.700 0.106 0.000 1.183 104 T CA -0.342 61.856 62.100 0.163 0.000 1.020 104 T CB 1.940 70.942 68.868 0.222 0.000 1.165 104 T HN 0.979 nan 8.240 nan 0.000 0.482 105 R N 1.105 121.661 120.500 0.094 0.000 2.249 105 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 105 R C 0.719 177.064 176.300 0.075 0.000 1.121 105 R CA 1.463 57.605 56.100 0.071 0.000 0.997 105 R CB -0.664 29.670 30.300 0.056 0.000 0.867 105 R HN 0.627 nan 8.270 nan 0.000 0.465 106 E N 1.289 121.542 120.200 0.088 0.000 2.118 106 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 106 E C 1.857 178.527 176.600 0.116 0.000 0.992 106 E CA 1.106 57.562 56.400 0.092 0.000 0.804 106 E CB -0.278 29.483 29.700 0.102 0.000 0.741 106 E HN 0.256 nan 8.360 nan 0.000 0.458 107 L N 0.459 121.758 121.223 0.126 0.000 2.465 107 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 107 L C 1.835 178.811 176.870 0.176 0.000 1.145 107 L CA 0.925 55.872 54.840 0.179 0.000 0.834 107 L CB -0.568 41.553 42.059 0.103 0.000 0.944 107 L HN 0.092 nan 8.230 nan 0.000 0.451 108 R N 0.559 121.123 120.500 0.108 0.000 2.386 108 R HA 0.062 4.402 4.340 -0.000 0.000 0.216 108 R C 0.808 177.143 176.300 0.058 0.000 1.119 108 R CA 0.333 56.481 56.100 0.079 0.000 1.158 108 R CB -0.753 29.579 30.300 0.053 0.000 1.057 108 R HN 0.371 nan 8.270 nan 0.000 0.489 109 S N 0.315 116.051 115.700 0.061 0.000 2.563 109 S HA -0.080 4.390 4.470 -0.000 0.000 0.269 109 S C 0.168 174.740 174.600 -0.047 0.000 1.364 109 S CA -0.304 57.881 58.200 -0.026 0.000 1.010 109 S CB 0.653 63.773 63.200 -0.134 0.000 0.877 109 S HN 0.468 nan 8.310 nan 0.000 0.549 110 E N 1.791 121.945 120.200 -0.076 0.000 2.780 110 E HA 0.073 4.423 4.350 -0.000 0.000 0.234 110 E C 0.943 177.492 176.600 -0.084 0.000 1.425 110 E CA 0.231 56.594 56.400 -0.062 0.000 1.481 110 E CB -0.344 29.321 29.700 -0.057 0.000 1.357 110 E HN 0.708 nan 8.360 nan 0.000 0.431 111 K N -1.691 118.654 120.400 -0.092 0.000 3.074 111 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 111 K C 1.056 177.702 176.600 0.076 0.000 2.101 111 K CA -0.134 56.106 56.287 -0.078 0.000 1.479 111 K CB -0.500 31.864 32.500 -0.226 0.000 2.392 111 K HN 0.144 nan 8.250 nan 0.000 0.591 112 F N 3.186 123.135 119.950 -0.002 0.000 2.738 112 F HA 0.084 4.611 4.527 -0.000 0.000 0.301 112 F C 1.878 177.675 175.800 -0.006 0.000 1.269 112 F CA -0.248 57.749 58.000 -0.004 0.000 1.441 112 F CB -0.156 38.842 39.000 -0.002 0.000 1.101 112 F HN -0.048 nan 8.300 nan 0.000 0.545 113 M N 0.320 120.017 119.600 0.160 0.000 2.108 113 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 113 M C 2.303 178.641 176.300 0.064 0.000 1.066 113 M CA 1.620 56.973 55.300 0.088 0.000 1.107 113 M CB -1.126 31.505 32.600 0.052 0.000 1.356 113 M HN 0.161 nan 8.290 nan 0.000 0.406 114 K N 0.361 120.799 120.400 0.063 0.000 2.113 114 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 114 K C 1.961 178.563 176.600 0.003 0.000 1.047 114 K CA 1.330 57.634 56.287 0.028 0.000 0.928 114 K CB -0.206 32.311 32.500 0.029 0.000 0.716 114 K HN 0.327 nan 8.250 nan 0.000 0.446 115 I N 1.089 121.661 120.570 0.002 0.000 2.286 115 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 115 I C 2.049 178.148 176.117 -0.031 0.000 1.104 115 I CA 0.994 62.269 61.300 -0.042 0.000 1.397 115 I CB -0.024 37.920 38.000 -0.093 0.000 1.072 115 I HN 0.277 nan 8.210 nan 0.000 0.417 116 I N -0.788 119.784 120.570 0.002 0.000 2.546 116 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 116 I C 1.926 178.043 176.117 0.000 0.000 1.163 116 I CA 1.156 62.460 61.300 0.007 0.000 1.457 116 I CB -0.722 37.299 38.000 0.034 0.000 1.092 116 I HN 0.190 nan 8.210 nan 0.000 0.434 117 S N 1.037 116.737 115.700 -0.000 0.000 3.054 117 S HA 0.307 4.777 4.470 -0.000 0.000 0.243 117 S C 0.052 174.639 174.600 -0.022 0.000 1.013 117 S CA -0.184 58.012 58.200 -0.006 0.000 1.119 117 S CB -1.131 62.068 63.200 -0.001 0.000 0.838 117 S HN 0.350 nan 8.310 nan 0.000 0.505 118 L N 0.252 121.455 121.223 -0.033 0.000 2.381 118 L HA 0.683 5.023 4.340 -0.000 0.000 0.268 118 L C 1.212 178.056 176.870 -0.044 0.000 0.997 118 L CA -0.133 54.675 54.840 -0.053 0.000 0.818 118 L CB 1.139 43.145 42.059 -0.089 0.000 1.310 118 L HN 0.146 nan 8.230 nan 0.000 0.416 119 A N 3.216 126.009 122.820 -0.045 0.000 1.913 119 A HA -0.278 4.042 4.320 -0.000 0.000 0.236 119 A C -0.466 177.109 177.584 -0.015 0.000 1.760 119 A CA 2.572 54.592 52.037 -0.029 0.000 0.740 119 A CB -2.420 16.559 19.000 -0.035 0.000 0.847 119 A HN 0.817 nan 8.150 nan 0.000 0.508 120 P HA -0.205 nan 4.420 nan 0.000 0.257 120 P C 0.712 178.026 177.300 0.023 0.000 0.804 120 P CA 1.973 65.075 63.100 0.003 0.000 1.101 120 P CB -0.062 31.631 31.700 -0.012 0.000 0.807 121 E N -4.132 116.087 120.200 0.032 0.000 2.357 121 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 121 E C -0.940 175.696 176.600 0.059 0.000 1.164 121 E CA -0.787 55.643 56.400 0.049 0.000 0.893 121 E CB 1.210 30.953 29.700 0.071 0.000 1.619 121 E HN -0.031 nan 8.360 nan 0.000 0.464 122 V N 0.000 119.955 119.914 0.068 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.344 62.300 0.073 0.000 1.235 122 V CB 0.000 31.893 31.823 0.116 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556