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 2gyc_1_I DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE VL 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 0.000 176.148 176.117 0.051 0.000 1.063 2 I CA 0.000 61.320 61.300 0.034 0.000 1.566 2 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 3 Q N 4.825 124.650 119.800 0.042 0.000 3.156 3 Q HA 0.722 5.062 4.340 0.001 0.000 0.301 3 Q C -0.669 175.347 176.000 0.025 0.000 1.026 3 Q CA -1.003 54.830 55.803 0.051 0.000 0.827 3 Q CB 1.884 30.659 28.738 0.062 0.000 1.490 3 Q HN 0.562 nan 8.270 nan 0.000 0.492 4 E N -0.144 120.074 120.200 0.030 0.000 2.366 4 E HA 0.020 4.370 4.350 0.001 0.000 0.266 4 E C -0.409 176.200 176.600 0.016 0.000 1.051 4 E CA -0.249 56.163 56.400 0.019 0.000 0.884 4 E CB 1.000 30.714 29.700 0.023 0.000 1.006 4 E HN 0.749 nan 8.360 nan 0.000 0.417 5 Q N -0.126 119.680 119.800 0.010 0.000 2.493 5 Q HA -0.194 4.146 4.340 0.001 0.000 0.260 5 Q C -0.875 175.130 176.000 0.008 0.000 0.905 5 Q CA 0.997 56.806 55.803 0.009 0.000 1.140 5 Q CB -1.672 27.072 28.738 0.011 0.000 1.435 5 Q HN 0.873 nan 8.270 nan 0.000 0.581 6 T N -1.722 112.836 114.554 0.007 0.000 2.918 6 T HA 0.620 4.971 4.350 0.001 0.000 0.283 6 T C 0.178 174.880 174.700 0.003 0.000 1.001 6 T CA -0.899 61.205 62.100 0.007 0.000 1.041 6 T CB 1.741 70.613 68.868 0.007 0.000 1.028 6 T HN 0.280 nan 8.240 nan 0.000 0.511 7 M N 3.832 123.435 119.600 0.004 0.000 2.114 7 M HA 0.503 4.983 4.480 0.001 0.000 0.332 7 M C -1.413 174.889 176.300 0.003 0.000 1.014 7 M CA -1.421 53.881 55.300 0.003 0.000 0.956 7 M CB 0.362 32.965 32.600 0.006 0.000 1.551 7 M HN 0.884 nan 8.290 nan 0.000 0.427 8 L N 2.577 123.799 121.223 -0.002 0.000 2.333 8 L HA 0.740 5.080 4.340 0.001 0.000 0.263 8 L C -0.598 176.273 176.870 0.002 0.000 1.014 8 L CA -1.078 53.760 54.840 -0.003 0.000 0.820 8 L CB 1.835 43.884 42.059 -0.017 0.000 1.352 8 L HN 0.628 nan 8.230 nan 0.000 0.421 9 N N 0.253 118.958 118.700 0.009 0.000 2.445 9 N HA 0.475 5.215 4.740 0.001 0.000 0.264 9 N C -0.824 174.697 175.510 0.018 0.000 1.227 9 N CA -0.378 52.685 53.050 0.022 0.000 0.963 9 N CB 1.653 40.167 38.487 0.045 0.000 1.188 9 N HN 0.554 nan 8.380 nan 0.000 0.491 10 V N 0.967 120.897 119.914 0.027 0.000 2.743 10 V HA 0.561 4.681 4.120 0.001 0.000 0.301 10 V C 0.905 177.034 176.094 0.058 0.000 1.057 10 V CA -0.117 62.197 62.300 0.023 0.000 1.006 10 V CB 1.127 32.958 31.823 0.014 0.000 1.024 10 V HN 0.915 nan 8.190 nan 0.000 0.473 11 A N 1.795 124.642 122.820 0.045 0.000 2.192 11 A HA 0.269 4.589 4.320 0.001 0.000 0.208 11 A C 0.641 178.275 177.584 0.084 0.000 1.220 11 A CA 0.407 52.495 52.037 0.087 0.000 0.900 11 A CB -0.149 18.865 19.000 0.023 0.000 0.937 11 A HN 0.943 nan 8.150 nan 0.000 0.487 12 D N 0.009 120.430 120.400 0.035 0.000 2.478 12 D HA 0.277 4.917 4.640 0.001 0.000 0.263 12 D C -0.251 176.058 176.300 0.015 0.000 1.153 12 D CA -0.569 53.443 54.000 0.020 0.000 1.038 12 D CB 0.225 41.021 40.800 -0.006 0.000 1.120 12 D HN 0.145 nan 8.370 nan 0.000 0.564 13 N N -0.604 118.098 118.700 0.004 0.000 3.012 13 N HA 0.081 4.821 4.740 0.001 0.000 0.270 13 N C -0.464 175.040 175.510 -0.009 0.000 1.469 13 N CA -0.549 52.498 53.050 -0.005 0.000 0.928 13 N CB 0.729 39.211 38.487 -0.009 0.000 1.219 13 N HN 0.412 nan 8.380 nan 0.000 0.492 14 S N -1.419 114.275 115.700 -0.010 0.000 2.540 14 S HA 0.354 4.824 4.470 0.001 0.000 0.218 14 S C 1.304 175.898 174.600 -0.011 0.000 0.977 14 S CA 0.299 58.492 58.200 -0.011 0.000 0.918 14 S CB 0.083 63.275 63.200 -0.013 0.000 0.806 14 S HN 0.672 nan 8.310 nan 0.000 0.496 15 G N 0.518 109.311 108.800 -0.012 0.000 2.179 15 G HA2 0.001 3.961 3.960 0.001 0.000 0.220 15 G HA3 0.001 3.961 3.960 0.001 0.000 0.220 15 G C 0.164 175.058 174.900 -0.011 0.000 0.990 15 G CA -0.248 44.845 45.100 -0.012 0.000 0.646 15 G HN 1.179 nan 8.290 nan 0.000 0.517 16 A N -0.138 122.676 122.820 -0.009 0.000 2.303 16 A HA 0.878 5.198 4.320 0.001 0.000 0.317 16 A C 1.170 178.751 177.584 -0.005 0.000 1.149 16 A CA -0.089 51.944 52.037 -0.007 0.000 0.822 16 A CB 0.832 19.828 19.000 -0.007 0.000 1.131 16 A HN 0.144 nan 8.150 nan 0.000 0.493 17 R N 0.483 120.981 120.500 -0.004 0.000 2.076 17 R HA 0.136 4.476 4.340 0.001 0.000 0.203 17 R C 0.658 176.961 176.300 0.005 0.000 1.229 17 R CA 0.849 56.949 56.100 -0.001 0.000 1.094 17 R CB -0.360 29.938 30.300 -0.003 0.000 0.991 17 R HN 0.908 nan 8.270 nan 0.000 0.471 18 R N 0.471 120.972 120.500 0.003 0.000 2.856 18 R HA 0.693 5.033 4.340 0.001 0.000 0.258 18 R C -0.748 175.551 176.300 -0.000 0.000 1.066 18 R CA -0.668 55.434 56.100 0.004 0.000 1.045 18 R CB 1.524 31.826 30.300 0.004 0.000 1.178 18 R HN -0.187 nan 8.270 nan 0.000 0.499 19 V N 1.465 121.378 119.914 -0.002 0.000 2.888 19 V HA 0.360 4.480 4.120 0.001 0.000 0.309 19 V C -0.779 175.312 176.094 -0.006 0.000 1.114 19 V CA -0.869 61.427 62.300 -0.006 0.000 0.940 19 V CB 2.012 33.828 31.823 -0.011 0.000 1.021 19 V HN 0.838 nan 8.190 nan 0.000 0.426 20 M N 4.547 124.144 119.600 -0.006 0.000 2.036 20 M HA 0.425 4.905 4.480 0.001 0.000 0.337 20 M C -0.186 176.110 176.300 -0.007 0.000 1.012 20 M CA -0.281 55.017 55.300 -0.004 0.000 0.962 20 M CB 0.505 33.104 32.600 -0.002 0.000 1.423 20 M HN 0.883 nan 8.290 nan 0.000 0.405 21 C N 6.384 125.679 119.300 -0.009 0.000 2.538 21 C HA 0.032 4.492 4.460 0.001 0.000 0.408 21 C C 1.478 176.464 174.990 -0.007 0.000 1.421 21 C CA -0.318 58.692 59.018 -0.013 0.000 1.642 21 C CB -0.628 27.101 27.740 -0.018 0.000 2.553 21 C HN 0.942 nan 8.230 nan 0.000 0.604 22 I N 3.945 124.510 120.570 -0.008 0.000 3.313 22 I HA 0.289 4.459 4.170 0.001 0.000 0.233 22 I C 1.164 177.282 176.117 0.001 0.000 1.050 22 I CA 1.172 62.471 61.300 -0.002 0.000 1.499 22 I CB -1.070 36.929 38.000 -0.003 0.000 1.373 22 I HN 0.682 nan 8.210 nan 0.000 0.458 23 K N -0.949 119.449 120.400 -0.003 0.000 2.533 23 K HA 0.469 4.790 4.320 0.001 0.000 0.284 23 K C -1.395 175.200 176.600 -0.008 0.000 1.025 23 K CA -0.552 55.736 56.287 0.003 0.000 0.900 23 K CB 3.042 35.549 32.500 0.012 0.000 1.519 23 K HN -0.126 nan 8.250 nan 0.000 0.432 24 V N 1.602 121.515 119.914 -0.003 0.000 2.834 24 V HA 0.463 4.583 4.120 0.001 0.000 0.313 24 V C -1.200 174.899 176.094 0.008 0.000 1.060 24 V CA -0.872 61.419 62.300 -0.015 0.000 0.989 24 V CB 1.577 33.375 31.823 -0.042 0.000 1.041 24 V HN 0.559 nan 8.190 nan 0.000 0.459 25 L N 6.149 127.375 121.223 0.004 0.000 2.255 25 L HA 0.771 5.111 4.340 0.001 0.000 0.289 25 L C 0.652 177.539 176.870 0.028 0.000 1.046 25 L CA 1.228 56.078 54.840 0.016 0.000 0.816 25 L CB 0.336 42.403 42.059 0.013 0.000 1.197 25 L HN 1.118 nan 8.230 nan 0.000 0.427 26 G N 3.055 111.880 108.800 0.040 0.000 2.303 26 G HA2 0.058 4.018 3.960 0.001 0.000 0.260 26 G HA3 0.058 4.018 3.960 0.001 0.000 0.260 26 G C 0.146 175.107 174.900 0.101 0.000 1.106 26 G CA -0.137 44.996 45.100 0.055 0.000 0.900 26 G HN 1.378 nan 8.290 nan 0.000 0.495 27 G N -0.893 107.985 108.800 0.130 0.000 2.267 27 G HA2 0.588 4.548 3.960 0.001 0.000 0.285 27 G HA3 0.588 4.548 3.960 0.001 0.000 0.285 27 G C -0.460 174.603 174.900 0.272 0.000 1.323 27 G CA 0.363 45.631 45.100 0.279 0.000 1.306 27 G HN 0.903 nan 8.290 nan 0.000 0.617 28 S N 2.100 117.843 115.700 0.072 0.000 2.567 28 S HA 0.585 5.055 4.470 0.001 0.000 0.262 28 S C -0.484 173.861 174.600 -0.424 0.000 1.237 28 S CA -0.464 57.671 58.200 -0.108 0.000 1.093 28 S CB 0.182 63.295 63.200 -0.145 0.000 1.095 28 S HN 0.729 nan 8.310 nan 0.000 0.489 29 H N -0.178 118.931 119.070 0.066 0.000 2.977 29 H HA 0.420 4.976 4.556 0.001 0.000 0.350 29 H C -0.321 175.040 175.328 0.055 0.000 1.238 29 H CA -1.134 54.947 56.048 0.055 0.000 1.124 29 H CB 0.627 30.428 29.762 0.065 0.000 1.866 29 H HN 0.238 nan 8.280 nan 0.000 0.550 30 R N 2.241 122.836 120.500 0.158 0.000 3.097 30 R HA 0.095 4.436 4.340 0.001 0.000 0.212 30 R C -0.518 175.850 176.300 0.113 0.000 1.651 30 R CA 0.129 56.287 56.100 0.097 0.000 1.134 30 R CB -0.817 29.519 30.300 0.059 0.000 1.241 30 R HN 0.532 nan 8.270 nan 0.000 0.640 31 R N 0.634 121.213 120.500 0.131 0.000 1.430 31 R HA -0.257 4.084 4.340 0.001 0.000 0.404 31 R C -1.202 175.234 176.300 0.226 0.000 1.314 31 R CA 0.581 56.762 56.100 0.134 0.000 1.171 31 R CB -0.946 29.408 30.300 0.090 0.000 3.410 31 R HN 0.559 nan 8.270 nan 0.000 0.488 32 Y N 0.653 120.968 120.300 0.024 0.000 2.598 32 Y HA 0.494 5.044 4.550 0.000 0.000 0.333 32 Y C -1.890 174.003 175.900 -0.010 0.000 1.196 32 Y CA -0.448 57.648 58.100 -0.006 0.000 1.145 32 Y CB 1.643 40.076 38.460 -0.046 0.000 1.349 32 Y HN 0.941 nan 8.280 nan 0.000 0.469 33 A N 3.418 125.803 122.820 -0.726 0.000 2.480 33 A HA 0.625 4.945 4.320 0.001 0.000 0.302 33 A C -0.511 176.704 177.584 -0.615 0.000 1.151 33 A CA -0.031 51.619 52.037 -0.644 0.000 0.907 33 A CB -0.260 18.589 19.000 -0.252 0.000 1.487 33 A HN 1.517 nan 8.150 nan 0.000 0.396 34 G N -0.008 108.300 108.800 -0.820 0.000 2.557 34 G HA2 0.540 4.501 3.960 0.001 0.000 0.292 34 G HA3 0.540 4.501 3.960 0.001 0.000 0.292 34 G C -0.041 174.752 174.900 -0.178 0.000 1.237 34 G CA -0.541 44.366 45.100 -0.322 0.000 0.978 34 G HN 1.038 nan 8.290 nan 0.000 0.498 35 V N 0.651 120.510 119.914 -0.092 0.000 2.529 35 V HA 0.447 4.567 4.120 0.001 0.000 0.292 35 V C 1.535 177.606 176.094 -0.037 0.000 1.028 35 V CA 1.601 63.855 62.300 -0.077 0.000 1.074 35 V CB 0.286 32.062 31.823 -0.079 0.000 0.958 35 V HN 1.755 nan 8.190 nan 0.000 0.481 36 G N 3.648 112.442 108.800 -0.010 0.000 2.213 36 G HA2 -0.175 3.786 3.960 0.001 0.000 0.236 36 G HA3 -0.175 3.786 3.960 0.001 0.000 0.236 36 G C -0.071 174.861 174.900 0.055 0.000 0.991 36 G CA -0.052 45.086 45.100 0.064 0.000 0.629 36 G HN 0.653 nan 8.290 nan 0.000 0.517 37 D N 2.481 122.866 120.400 -0.024 0.000 2.295 37 D HA 0.407 5.047 4.640 0.001 0.000 0.248 37 D C 1.299 177.580 176.300 -0.032 0.000 1.154 37 D CA -0.248 53.726 54.000 -0.044 0.000 0.857 37 D CB 1.249 41.966 40.800 -0.138 0.000 1.117 37 D HN 0.526 nan 8.370 nan 0.000 0.468 38 I N 1.133 121.706 120.570 0.006 0.000 2.556 38 I HA 0.333 4.504 4.170 0.001 0.000 0.284 38 I C 0.110 176.214 176.117 -0.021 0.000 1.114 38 I CA -0.311 60.989 61.300 0.001 0.000 1.418 38 I CB -0.037 37.981 38.000 0.031 0.000 1.394 38 I HN 0.254 nan 8.210 nan 0.000 0.552 39 I N 2.367 122.918 120.570 -0.032 0.000 2.619 39 I HA 0.531 4.701 4.170 0.001 0.000 0.292 39 I C -0.529 175.573 176.117 -0.024 0.000 1.100 39 I CA -1.071 60.210 61.300 -0.032 0.000 1.043 39 I CB 2.248 40.218 38.000 -0.050 0.000 1.239 39 I HN 0.642 nan 8.210 nan 0.000 0.420 40 K N 6.750 127.141 120.400 -0.016 0.000 2.276 40 K HA 0.527 4.848 4.320 0.001 0.000 0.283 40 K C -0.602 175.990 176.600 -0.014 0.000 1.044 40 K CA -0.448 55.831 56.287 -0.013 0.000 0.944 40 K CB 0.816 33.312 32.500 -0.007 0.000 1.012 40 K HN 0.719 nan 8.250 nan 0.000 0.472 41 I N -0.075 120.487 120.570 -0.014 0.000 3.466 41 I HA 0.471 4.641 4.170 0.001 0.000 0.311 41 I C -1.055 175.056 176.117 -0.010 0.000 1.155 41 I CA -0.828 60.464 61.300 -0.013 0.000 0.959 41 I CB 1.476 39.466 38.000 -0.017 0.000 1.332 41 I HN 0.587 nan 8.210 nan 0.000 0.483 42 T N 3.719 118.268 114.554 -0.008 0.000 3.103 42 T HA 0.483 4.833 4.350 0.001 0.000 0.352 42 T C -0.006 174.690 174.700 -0.006 0.000 1.048 42 T CA -0.593 61.503 62.100 -0.007 0.000 1.175 42 T CB -0.526 68.340 68.868 -0.004 0.000 1.029 42 T HN 0.673 nan 8.240 nan 0.000 0.498 43 I N 1.618 122.183 120.570 -0.007 0.000 3.110 43 I HA 0.181 4.351 4.170 0.001 0.000 0.305 43 I C 1.062 177.176 176.117 -0.004 0.000 1.232 43 I CA -0.062 61.234 61.300 -0.006 0.000 1.431 43 I CB 0.604 38.599 38.000 -0.007 0.000 1.320 43 I HN 0.426 nan 8.210 nan 0.000 0.583 44 K N 3.087 123.485 120.400 -0.003 0.000 2.267 44 K HA 0.184 4.505 4.320 0.001 0.000 0.213 44 K C 0.355 176.954 176.600 -0.002 0.000 1.060 44 K CA 0.599 56.884 56.287 -0.002 0.000 0.935 44 K CB 0.079 32.578 32.500 -0.001 0.000 1.096 44 K HN 0.788 nan 8.250 nan 0.000 0.468 45 E N 0.153 120.352 120.200 -0.002 0.000 2.174 45 E HA 0.531 4.881 4.350 0.001 0.000 0.282 45 E C -1.174 175.423 176.600 -0.004 0.000 0.992 45 E CA -0.266 56.132 56.400 -0.003 0.000 0.803 45 E CB 1.230 30.929 29.700 -0.002 0.000 1.090 45 E HN 0.391 nan 8.360 nan 0.000 0.396 46 A N 3.894 126.711 122.820 -0.005 0.000 3.287 46 A HA 0.332 4.652 4.320 0.001 0.000 0.299 46 A C -1.719 175.860 177.584 -0.007 0.000 1.086 46 A CA -0.764 51.269 52.037 -0.007 0.000 0.586 46 A CB 0.225 19.221 19.000 -0.007 0.000 1.539 46 A HN 0.542 nan 8.150 nan 0.000 0.694 47 I N 1.248 121.813 120.570 -0.008 0.000 2.287 47 I HA 0.536 4.706 4.170 0.001 0.000 0.290 47 I C -2.048 174.065 176.117 -0.006 0.000 1.069 47 I CA -2.340 58.955 61.300 -0.007 0.000 1.237 47 I CB 1.311 39.306 38.000 -0.009 0.000 1.418 47 I HN 0.266 nan 8.210 nan 0.000 0.481 48 P HA -0.010 nan 4.420 nan 0.000 0.236 48 P C -0.155 177.142 177.300 -0.005 0.000 1.172 48 P CA 1.109 64.207 63.100 -0.005 0.000 0.759 48 P CB 0.100 31.798 31.700 -0.004 0.000 0.843 49 R N -2.768 117.729 120.500 -0.005 0.000 3.084 49 R HA 0.574 4.914 4.340 0.001 0.000 0.234 49 R C 1.267 177.563 176.300 -0.006 0.000 1.433 49 R CA -0.261 55.836 56.100 -0.005 0.000 1.053 49 R CB 0.199 30.496 30.300 -0.005 0.000 1.449 49 R HN -0.043 nan 8.270 nan 0.000 0.505 50 G N 0.817 109.614 108.800 -0.005 0.000 5.452 50 G HA2 -0.376 3.584 3.960 0.001 0.000 0.310 50 G HA3 -0.376 3.584 3.960 0.001 0.000 0.310 50 G C -0.678 174.219 174.900 -0.005 0.000 1.392 50 G CA 1.054 46.151 45.100 -0.006 0.000 0.942 50 G HN 0.537 nan 8.290 nan 0.000 0.776 51 K N -0.535 119.861 120.400 -0.006 0.000 2.578 51 K HA 0.701 5.021 4.320 0.001 0.000 0.250 51 K C -0.151 176.446 176.600 -0.006 0.000 0.955 51 K CA -0.367 55.916 56.287 -0.006 0.000 0.825 51 K CB 2.228 34.724 32.500 -0.006 0.000 1.151 51 K HN 1.300 nan 8.250 nan 0.000 0.432 52 V N 4.218 124.129 119.914 -0.005 0.000 2.756 52 V HA -0.154 3.966 4.120 0.001 0.000 0.274 52 V C 0.467 176.558 176.094 -0.005 0.000 0.959 52 V CA 1.185 63.482 62.300 -0.005 0.000 1.172 52 V CB -0.406 31.415 31.823 -0.004 0.000 0.878 52 V HN 0.921 nan 8.190 nan 0.000 0.459 53 K N 5.139 125.535 120.400 -0.006 0.000 2.214 53 K HA 0.202 4.523 4.320 0.001 0.000 0.210 53 K C 1.104 177.700 176.600 -0.006 0.000 1.036 53 K CA 0.668 56.951 56.287 -0.006 0.000 0.958 53 K CB -0.059 32.436 32.500 -0.007 0.000 0.973 53 K HN 0.646 nan 8.250 nan 0.000 0.466 54 K N 0.230 120.627 120.400 -0.005 0.000 2.315 54 K HA 0.075 4.395 4.320 0.001 0.000 0.281 54 K C -0.034 176.564 176.600 -0.004 0.000 1.086 54 K CA 0.988 57.272 56.287 -0.005 0.000 1.042 54 K CB -0.468 32.030 32.500 -0.004 0.000 0.949 54 K HN 0.518 nan 8.250 nan 0.000 0.450 55 G N 3.670 112.468 108.800 -0.004 0.000 2.617 55 G HA2 -0.197 3.763 3.960 0.001 0.000 0.197 55 G HA3 -0.197 3.763 3.960 0.001 0.000 0.197 55 G C -0.480 174.418 174.900 -0.004 0.000 1.017 55 G CA -0.324 44.774 45.100 -0.003 0.000 0.713 55 G HN 0.654 nan 8.290 nan 0.000 0.481 56 D N 0.726 121.123 120.400 -0.005 0.000 2.362 56 D HA 0.455 5.095 4.640 0.001 0.000 0.242 56 D C 0.686 176.982 176.300 -0.006 0.000 1.132 56 D CA 0.698 54.695 54.000 -0.005 0.000 0.907 56 D CB 1.935 42.731 40.800 -0.006 0.000 1.195 56 D HN 0.877 nan 8.370 nan 0.000 0.429 57 V N -0.083 119.828 119.914 -0.006 0.000 2.384 57 V HA 0.677 4.797 4.120 0.001 0.000 0.287 57 V C -0.657 175.432 176.094 -0.008 0.000 1.020 57 V CA -0.671 61.625 62.300 -0.006 0.000 0.850 57 V CB 0.537 32.357 31.823 -0.005 0.000 0.987 57 V HN 0.296 nan 8.190 nan 0.000 0.436 58 L N 4.021 125.238 121.223 -0.010 0.000 2.171 58 L HA 0.770 5.110 4.340 0.001 0.000 0.253 58 L C 0.089 176.950 176.870 -0.015 0.000 1.054 58 L CA -0.811 54.022 54.840 -0.012 0.000 0.927 58 L CB 1.275 43.325 42.059 -0.015 0.000 1.513 58 L HN 0.488 nan 8.230 nan 0.000 0.471 59 K N 0.253 120.642 120.400 -0.018 0.000 2.208 59 K HA 0.921 5.242 4.320 0.001 0.000 0.247 59 K C -1.076 175.505 176.600 -0.032 0.000 0.953 59 K CA -0.589 55.685 56.287 -0.021 0.000 0.837 59 K CB 1.994 34.484 32.500 -0.017 0.000 1.131 59 K HN 0.702 nan 8.250 nan 0.000 0.431 60 A N 0.653 123.451 122.820 -0.037 0.000 2.609 60 A HA 0.673 4.994 4.320 0.001 0.000 0.291 60 A C -1.481 176.068 177.584 -0.058 0.000 1.096 60 A CA -0.668 51.338 52.037 -0.051 0.000 0.684 60 A CB 1.527 20.499 19.000 -0.046 0.000 1.282 60 A HN 0.259 nan 8.150 nan 0.000 0.412 61 V N 1.136 121.003 119.914 -0.078 0.000 2.444 61 V HA 0.392 4.512 4.120 0.001 0.000 0.294 61 V C -0.077 175.969 176.094 -0.079 0.000 1.022 61 V CA -0.667 61.587 62.300 -0.076 0.000 0.850 61 V CB 1.415 33.163 31.823 -0.125 0.000 0.992 61 V HN 0.718 nan 8.190 nan 0.000 0.426 62 V N 5.981 125.851 119.914 -0.074 0.000 2.655 62 V HA 0.090 4.211 4.120 0.001 0.000 0.300 62 V C 1.128 177.163 176.094 -0.099 0.000 1.044 62 V CA 0.887 63.132 62.300 -0.092 0.000 1.095 62 V CB 1.212 32.971 31.823 -0.106 0.000 0.952 62 V HN 0.863 nan 8.190 nan 0.000 0.485 63 V N 2.087 121.921 119.914 -0.133 0.000 3.090 63 V HA 0.435 4.555 4.120 0.001 0.000 0.237 63 V C 0.692 176.616 176.094 -0.285 0.000 1.209 63 V CA 0.044 62.247 62.300 -0.162 0.000 1.209 63 V CB 0.035 31.771 31.823 -0.144 0.000 0.971 63 V HN 0.735 nan 8.190 nan 0.000 0.477 64 R N 1.195 121.493 120.500 -0.337 0.000 2.686 64 R HA 0.737 5.077 4.340 0.001 0.000 0.283 64 R C -0.803 175.276 176.300 -0.367 0.000 0.978 64 R CA 0.333 56.074 56.100 -0.598 0.000 0.897 64 R CB 2.251 32.138 30.300 -0.689 0.000 1.192 64 R HN 0.604 nan 8.270 nan 0.000 0.457 65 T N -2.146 112.196 114.554 -0.353 0.000 2.841 65 T HA 0.348 4.699 4.350 0.001 0.000 0.296 65 T C 0.527 175.240 174.700 0.021 0.000 1.166 65 T CA -1.077 60.956 62.100 -0.112 0.000 1.007 65 T CB 2.188 71.018 68.868 -0.063 0.000 1.253 65 T HN 0.420 nan 8.240 nan 0.000 0.511 66 K N -0.062 120.372 120.400 0.058 0.000 2.076 66 K HA 0.101 4.421 4.320 0.001 0.000 0.204 66 K C 0.516 177.180 176.600 0.108 0.000 1.051 66 K CA 0.438 56.785 56.287 0.100 0.000 0.949 66 K CB -0.023 32.518 32.500 0.068 0.000 0.726 66 K HN 0.323 nan 8.250 nan 0.000 0.443 67 K N 1.611 122.061 120.400 0.083 0.000 2.524 67 K HA -0.005 4.315 4.320 0.001 0.000 0.279 67 K C 0.379 177.041 176.600 0.102 0.000 0.993 67 K CA 0.316 56.651 56.287 0.080 0.000 1.030 67 K CB 0.312 32.858 32.500 0.077 0.000 0.891 67 K HN 0.188 nan 8.250 nan 0.000 0.488 68 G N 0.996 109.845 108.800 0.082 0.000 2.325 68 G HA2 0.371 4.331 3.960 0.001 0.000 0.298 68 G HA3 0.371 4.331 3.960 0.001 0.000 0.298 68 G C -0.811 174.132 174.900 0.071 0.000 1.134 68 G CA -0.534 44.617 45.100 0.086 0.000 0.876 68 G HN 0.363 nan 8.290 nan 0.000 0.452 69 V N 3.764 123.729 119.914 0.085 0.000 2.483 69 V HA 0.629 4.749 4.120 0.001 0.000 0.295 69 V C 0.399 176.523 176.094 0.050 0.000 1.035 69 V CA -1.209 61.130 62.300 0.065 0.000 0.896 69 V CB 1.379 33.246 31.823 0.073 0.000 0.986 69 V HN 0.808 nan 8.190 nan 0.000 0.447 70 R N 5.758 126.278 120.500 0.033 0.000 2.410 70 R HA 0.540 4.880 4.340 0.001 0.000 0.288 70 R C -0.226 176.088 176.300 0.023 0.000 1.051 70 R CA -0.516 55.598 56.100 0.023 0.000 1.021 70 R CB 0.841 31.150 30.300 0.015 0.000 1.032 70 R HN 0.806 nan 8.270 nan 0.000 0.481 71 R N 3.440 123.952 120.500 0.019 0.000 2.758 71 R HA 0.265 4.605 4.340 0.001 0.000 0.265 71 R C -1.776 174.531 176.300 0.010 0.000 1.016 71 R CA -2.070 54.040 56.100 0.017 0.000 1.040 71 R CB 0.964 31.274 30.300 0.017 0.000 1.152 71 R HN 0.494 nan 8.270 nan 0.000 0.503 72 P HA -0.253 nan 4.420 nan 0.000 0.217 72 P C 0.538 177.840 177.300 0.004 0.000 1.148 72 P CA 1.510 64.613 63.100 0.006 0.000 0.834 72 P CB 0.101 31.804 31.700 0.005 0.000 0.783 73 D N -1.917 118.486 120.400 0.004 0.000 2.149 73 D HA -0.071 4.569 4.640 0.001 0.000 0.201 73 D C 1.551 177.851 176.300 0.001 0.000 0.972 73 D CA 1.725 55.727 54.000 0.002 0.000 0.835 73 D CB -0.691 40.110 40.800 0.001 0.000 0.966 73 D HN 0.294 nan 8.370 nan 0.000 0.476 74 G N 0.210 109.012 108.800 0.003 0.000 2.227 74 G HA2 -0.183 3.778 3.960 0.001 0.000 0.168 74 G HA3 -0.183 3.778 3.960 0.001 0.000 0.168 74 G C 0.214 175.115 174.900 0.001 0.000 1.006 74 G CA 0.258 45.359 45.100 0.002 0.000 0.684 74 G HN 0.734 nan 8.290 nan 0.000 0.489 75 S N -0.378 115.322 115.700 0.001 0.000 2.554 75 S HA 0.756 5.226 4.470 0.001 0.000 0.278 75 S C 0.044 174.645 174.600 0.002 0.000 1.242 75 S CA -0.148 58.051 58.200 -0.002 0.000 1.051 75 S CB 2.612 65.808 63.200 -0.007 0.000 0.986 75 S HN 1.458 nan 8.310 nan 0.000 0.502 76 V N 3.513 123.427 119.914 -0.000 0.000 2.547 76 V HA 0.699 4.820 4.120 0.001 0.000 0.299 76 V C -0.761 175.332 176.094 -0.003 0.000 1.040 76 V CA -1.042 61.264 62.300 0.008 0.000 0.913 76 V CB 1.417 33.246 31.823 0.011 0.000 0.992 76 V HN 0.950 nan 8.190 nan 0.000 0.449 77 I N 6.972 127.552 120.570 0.017 0.000 2.441 77 I HA 0.663 4.833 4.170 0.001 0.000 0.295 77 I C -0.206 175.926 176.117 0.025 0.000 0.994 77 I CA -0.148 61.140 61.300 -0.020 0.000 1.144 77 I CB 1.432 39.438 38.000 0.011 0.000 1.314 77 I HN 0.719 nan 8.210 nan 0.000 0.445 78 R N 5.946 126.392 120.500 -0.089 0.000 2.673 78 R HA 0.605 4.946 4.340 0.001 0.000 0.281 78 R C -1.524 174.699 176.300 -0.128 0.000 0.991 78 R CA -0.555 55.559 56.100 0.023 0.000 0.896 78 R CB 1.746 32.056 30.300 0.017 0.000 1.201 78 R HN 0.403 nan 8.270 nan 0.000 0.457 79 F N 0.009 119.956 119.950 -0.004 0.000 2.572 79 F HA 0.324 4.851 4.527 0.001 0.000 0.342 79 F C 1.466 177.265 175.800 -0.002 0.000 1.064 79 F CA -0.806 57.189 58.000 -0.008 0.000 1.008 79 F CB 0.747 39.738 39.000 -0.015 0.000 1.303 79 F HN 0.420 nan 8.300 nan 0.000 0.492 80 D N 0.332 120.853 120.400 0.202 0.000 2.036 80 D HA 0.051 4.692 4.640 0.001 0.000 0.236 80 D C 1.255 177.618 176.300 0.105 0.000 0.976 80 D CA 1.261 55.330 54.000 0.114 0.000 0.918 80 D CB -0.636 40.219 40.800 0.091 0.000 1.094 80 D HN 0.613 nan 8.370 nan 0.000 0.459 81 G N -0.168 108.686 108.800 0.091 0.000 3.022 81 G HA2 0.252 4.212 3.960 0.001 0.000 0.157 81 G HA3 0.252 4.212 3.960 0.001 0.000 0.157 81 G C 0.015 174.937 174.900 0.038 0.000 1.468 81 G CA -0.183 44.952 45.100 0.059 0.000 1.058 81 G HN 0.171 nan 8.290 nan 0.000 0.581 82 N N -0.677 118.029 118.700 0.011 0.000 2.284 82 N HA 0.640 5.380 4.740 0.001 0.000 0.289 82 N C -0.910 174.580 175.510 -0.034 0.000 1.179 82 N CA -0.185 52.848 53.050 -0.029 0.000 0.774 82 N CB 2.338 40.809 38.487 -0.026 0.000 1.548 82 N HN 0.740 nan 8.380 nan 0.000 0.473 83 A N -0.122 122.656 122.820 -0.070 0.000 2.594 83 A HA 0.874 5.194 4.320 0.001 0.000 0.291 83 A C -0.788 176.752 177.584 -0.073 0.000 1.105 83 A CA -0.603 51.401 52.037 -0.055 0.000 0.694 83 A CB 0.879 19.846 19.000 -0.055 0.000 1.291 83 A HN 0.956 nan 8.150 nan 0.000 0.410 84 C N -1.244 118.024 119.300 -0.053 0.000 3.321 84 C HA 0.865 5.325 4.460 0.001 0.000 0.329 84 C C -1.239 173.720 174.990 -0.051 0.000 1.394 84 C CA -0.744 58.237 59.018 -0.062 0.000 1.291 84 C CB 0.797 28.503 27.740 -0.056 0.000 1.606 84 C HN 0.959 nan 8.230 nan 0.000 0.463 85 V N 2.165 122.039 119.914 -0.067 0.000 2.444 85 V HA 0.453 4.573 4.120 0.001 0.000 0.294 85 V C -0.018 176.035 176.094 -0.069 0.000 1.022 85 V CA -0.329 61.932 62.300 -0.066 0.000 0.850 85 V CB 1.464 33.232 31.823 -0.091 0.000 0.992 85 V HN 0.854 nan 8.190 nan 0.000 0.426 86 L N 5.821 127.013 121.223 -0.051 0.000 2.426 86 L HA 0.454 4.794 4.340 0.001 0.000 0.271 86 L C -0.325 176.510 176.870 -0.057 0.000 1.169 86 L CA -0.163 54.649 54.840 -0.047 0.000 0.836 86 L CB 0.768 42.808 42.059 -0.032 0.000 1.112 86 L HN 0.592 nan 8.230 nan 0.000 0.465 87 L N 0.535 121.725 121.223 -0.055 0.000 2.371 87 L HA 0.640 4.980 4.340 0.001 0.000 0.262 87 L C -0.542 176.306 176.870 -0.037 0.000 1.006 87 L CA -0.796 54.010 54.840 -0.058 0.000 0.818 87 L CB 1.559 43.572 42.059 -0.077 0.000 1.354 87 L HN 0.580 nan 8.230 nan 0.000 0.415 88 N N 0.035 118.716 118.700 -0.032 0.000 2.566 88 N HA 0.385 5.125 4.740 0.001 0.000 0.299 88 N C 0.266 175.767 175.510 -0.014 0.000 1.277 88 N CA -0.600 52.438 53.050 -0.020 0.000 0.965 88 N CB -0.057 38.419 38.487 -0.018 0.000 1.142 88 N HN 0.600 nan 8.380 nan 0.000 0.596 89 N N -0.640 118.055 118.700 -0.009 0.000 2.166 89 N HA -0.107 4.633 4.740 0.001 0.000 0.186 89 N C -0.542 174.968 175.510 -0.001 0.000 1.019 89 N CA 0.850 53.898 53.050 -0.003 0.000 0.856 89 N CB -0.912 37.574 38.487 -0.002 0.000 0.993 89 N HN 0.551 nan 8.380 nan 0.000 0.426 90 N N 1.807 120.506 118.700 -0.003 0.000 2.396 90 N HA -0.030 4.710 4.740 0.001 0.000 0.287 90 N C -0.541 174.972 175.510 0.005 0.000 1.316 90 N CA 0.275 53.326 53.050 0.001 0.000 0.972 90 N CB -0.112 38.373 38.487 -0.003 0.000 1.341 90 N HN -0.044 nan 8.380 nan 0.000 0.487 91 S N 3.151 118.859 115.700 0.014 0.000 4.351 91 S HA -0.214 4.256 4.470 0.001 0.000 0.500 91 S C -0.025 174.596 174.600 0.036 0.000 0.804 91 S CA 0.540 58.757 58.200 0.028 0.000 1.494 91 S CB -0.928 62.292 63.200 0.034 0.000 1.334 91 S HN 0.634 nan 8.310 nan 0.000 0.490 92 E N 0.534 120.752 120.200 0.029 0.000 2.560 92 E HA -0.272 4.078 4.350 0.001 0.000 0.158 92 E C -0.224 176.347 176.600 -0.049 0.000 1.709 92 E CA 0.367 56.767 56.400 0.000 0.000 0.653 92 E CB -0.811 28.963 29.700 0.124 0.000 1.090 92 E HN 0.752 nan 8.360 nan 0.000 0.355 93 Q N 1.694 121.454 119.800 -0.066 0.000 2.334 93 Q HA 0.310 4.651 4.340 0.001 0.000 0.249 93 Q C -2.827 173.131 176.000 -0.070 0.000 0.909 93 Q CA -2.322 53.443 55.803 -0.064 0.000 0.823 93 Q CB 1.894 30.614 28.738 -0.030 0.000 1.353 93 Q HN -0.040 nan 8.270 nan 0.000 0.433 94 P HA -0.060 nan 4.420 nan 0.000 0.265 94 P C 0.224 177.496 177.300 -0.046 0.000 1.187 94 P CA -0.044 63.012 63.100 -0.074 0.000 0.766 94 P CB 0.647 32.300 31.700 -0.078 0.000 0.820 95 I N 2.395 122.942 120.570 -0.039 0.000 2.480 95 I HA 0.031 4.201 4.170 0.001 0.000 0.251 95 I C 1.082 177.186 176.117 -0.022 0.000 1.124 95 I CA 1.315 62.599 61.300 -0.027 0.000 1.444 95 I CB -0.956 37.030 38.000 -0.024 0.000 1.098 95 I HN 0.372 nan 8.210 nan 0.000 0.428 96 G N -0.231 108.556 108.800 -0.022 0.000 2.583 96 G HA2 0.188 4.148 3.960 0.001 0.000 0.275 96 G HA3 0.188 4.148 3.960 0.001 0.000 0.275 96 G C 0.686 175.578 174.900 -0.014 0.000 1.342 96 G CA 0.426 45.517 45.100 -0.015 0.000 1.030 96 G HN 0.287 nan 8.290 nan 0.000 0.520 97 T N -1.082 113.467 114.554 -0.008 0.000 3.044 97 T HA 0.167 4.517 4.350 0.001 0.000 0.237 97 T C 1.175 175.875 174.700 0.000 0.000 1.001 97 T CA 0.312 62.409 62.100 -0.005 0.000 1.160 97 T CB 0.078 68.944 68.868 -0.004 0.000 0.889 97 T HN 0.396 nan 8.240 nan 0.000 0.442 98 R N 0.774 121.279 120.500 0.008 0.000 2.732 98 R HA 0.579 4.919 4.340 0.001 0.000 0.278 98 R C -1.489 174.833 176.300 0.036 0.000 0.976 98 R CA -0.674 55.439 56.100 0.022 0.000 0.963 98 R CB 1.077 31.394 30.300 0.028 0.000 1.150 98 R HN 0.161 nan 8.270 nan 0.000 0.478 99 I N 3.878 124.478 120.570 0.050 0.000 2.474 99 I HA 0.375 4.545 4.170 0.001 0.000 0.294 99 I C -1.624 174.577 176.117 0.140 0.000 1.005 99 I CA -0.771 60.568 61.300 0.065 0.000 1.113 99 I CB 1.595 39.602 38.000 0.012 0.000 1.289 99 I HN 0.634 nan 8.210 nan 0.000 0.436 100 F N 6.743 126.684 119.950 -0.014 0.000 2.458 100 F HA 0.770 5.297 4.527 0.000 0.000 0.336 100 F C 0.198 175.998 175.800 0.001 0.000 1.114 100 F CA 0.042 58.040 58.000 -0.004 0.000 0.987 100 F CB 1.240 40.239 39.000 -0.002 0.000 1.130 100 F HN 0.718 nan 8.300 nan 0.000 0.458 101 G N 5.917 114.287 108.800 -0.717 0.000 2.674 101 G HA2 0.045 4.005 3.960 0.001 0.000 0.686 101 G HA3 0.045 4.005 3.960 0.001 0.000 0.686 101 G C -3.278 171.478 174.900 -0.240 0.000 1.195 101 G CA -0.931 43.815 45.100 -0.589 0.000 0.776 101 G HN 0.590 nan 8.290 nan 0.000 0.654 102 P HA 0.622 nan 4.420 nan 0.000 0.275 102 P C 0.252 177.537 177.300 -0.026 0.000 1.266 102 P CA 0.195 63.272 63.100 -0.038 0.000 0.793 102 P CB 1.395 33.114 31.700 0.032 0.000 1.074 103 V N -4.256 115.661 119.914 0.005 0.000 3.160 103 V HA 0.686 4.806 4.120 0.001 0.000 0.310 103 V C 0.229 176.344 176.094 0.035 0.000 1.181 103 V CA -0.734 61.566 62.300 0.000 0.000 1.047 103 V CB 0.919 32.741 31.823 -0.002 0.000 1.068 103 V HN 0.792 nan 8.190 nan 0.000 0.441 104 T N -0.936 113.637 114.554 0.031 0.000 2.770 104 T HA 0.443 4.793 4.350 0.001 0.000 0.281 104 T C 0.824 175.548 174.700 0.040 0.000 0.981 104 T CA 0.403 62.531 62.100 0.046 0.000 0.955 104 T CB 1.387 70.278 68.868 0.039 0.000 1.060 104 T HN 0.983 nan 8.240 nan 0.000 0.531 105 R N -0.179 120.343 120.500 0.036 0.000 2.074 105 R HA 0.052 4.392 4.340 0.001 0.000 0.218 105 R C 1.966 178.279 176.300 0.022 0.000 1.137 105 R CA 0.585 56.702 56.100 0.028 0.000 0.998 105 R CB -0.275 30.039 30.300 0.022 0.000 0.895 105 R HN 0.678 nan 8.270 nan 0.000 0.442 106 E N 0.879 121.089 120.200 0.017 0.000 2.455 106 E HA -0.156 4.195 4.350 0.001 0.000 0.202 106 E C 0.947 177.546 176.600 -0.002 0.000 1.045 106 E CA 0.466 56.867 56.400 0.002 0.000 0.872 106 E CB -0.034 29.666 29.700 -0.001 0.000 0.792 106 E HN 0.179 nan 8.360 nan 0.000 0.542 107 L N -0.151 121.089 121.223 0.030 0.000 2.653 107 L HA 0.203 4.543 4.340 0.001 0.000 0.232 107 L C 0.728 177.663 176.870 0.108 0.000 1.169 107 L CA 0.419 55.305 54.840 0.076 0.000 0.951 107 L CB -0.084 42.046 42.059 0.119 0.000 1.181 107 L HN -0.081 nan 8.230 nan 0.000 0.460 108 R N -2.333 118.198 120.500 0.051 0.000 2.091 108 R HA 0.270 4.611 4.340 0.001 0.000 0.121 108 R C 1.663 177.976 176.300 0.022 0.000 1.812 108 R CA 0.336 56.470 56.100 0.058 0.000 1.565 108 R CB -0.915 29.411 30.300 0.043 0.000 1.305 108 R HN 0.075 nan 8.270 nan 0.000 0.467 109 S N 1.402 117.109 115.700 0.012 0.000 2.432 109 S HA -0.366 4.105 4.470 0.001 0.000 0.266 109 S C 1.839 176.424 174.600 -0.025 0.000 1.076 109 S CA 2.450 60.649 58.200 -0.002 0.000 1.320 109 S CB -0.532 62.666 63.200 -0.003 0.000 1.222 109 S HN 0.508 nan 8.310 nan 0.000 0.439 110 E N 0.187 120.363 120.200 -0.040 0.000 2.086 110 E HA -0.254 4.096 4.350 0.001 0.000 0.200 110 E C 1.885 178.415 176.600 -0.117 0.000 1.012 110 E CA 1.761 58.122 56.400 -0.065 0.000 0.812 110 E CB -0.115 29.547 29.700 -0.064 0.000 0.743 110 E HN 0.396 nan 8.360 nan 0.000 0.453 111 K N -0.617 119.679 120.400 -0.175 0.000 2.878 111 K HA 0.152 4.472 4.320 0.001 0.000 0.204 111 K C -0.287 176.120 176.600 -0.321 0.000 1.093 111 K CA 0.284 56.348 56.287 -0.372 0.000 1.250 111 K CB -0.402 31.724 32.500 -0.624 0.000 1.692 111 K HN -0.068 nan 8.250 nan 0.000 0.470 112 F N 2.515 122.460 119.950 -0.008 0.000 2.456 112 F HA 0.189 4.717 4.527 0.000 0.000 0.358 112 F C 1.265 177.062 175.800 -0.006 0.000 1.095 112 F CA -0.149 57.846 58.000 -0.008 0.000 1.216 112 F CB 0.658 39.651 39.000 -0.012 0.000 1.125 112 F HN 0.313 nan 8.300 nan 0.000 0.549 113 M N -0.037 119.672 119.600 0.182 0.000 2.331 113 M HA 0.307 4.787 4.480 0.001 0.000 0.266 113 M C 0.700 177.049 176.300 0.082 0.000 1.055 113 M CA 0.520 55.879 55.300 0.098 0.000 1.048 113 M CB 0.325 32.961 32.600 0.060 0.000 1.460 113 M HN 0.415 nan 8.290 nan 0.000 0.519 114 K N 1.305 121.760 120.400 0.092 0.000 2.242 114 K HA 0.302 4.622 4.320 0.001 0.000 0.200 114 K C 1.787 178.398 176.600 0.018 0.000 1.050 114 K CA 0.714 57.027 56.287 0.044 0.000 0.981 114 K CB 0.270 32.789 32.500 0.031 0.000 0.795 114 K HN 0.303 nan 8.250 nan 0.000 0.477 115 I N 1.618 122.196 120.570 0.012 0.000 2.493 115 I HA -0.227 3.944 4.170 0.001 0.000 0.254 115 I C 2.326 178.444 176.117 0.002 0.000 1.160 115 I CA 0.688 61.964 61.300 -0.040 0.000 1.445 115 I CB -0.129 37.794 38.000 -0.127 0.000 1.086 115 I HN 0.201 nan 8.210 nan 0.000 0.433 116 I N 0.618 121.213 120.570 0.040 0.000 2.353 116 I HA -0.193 3.977 4.170 0.001 0.000 0.248 116 I C 2.345 178.476 176.117 0.023 0.000 1.119 116 I CA 1.502 62.823 61.300 0.036 0.000 1.417 116 I CB -0.266 37.763 38.000 0.050 0.000 1.078 116 I HN 0.112 nan 8.210 nan 0.000 0.421 117 S N 1.188 116.901 115.700 0.022 0.000 2.440 117 S HA -0.050 4.420 4.470 0.001 0.000 0.238 117 S C 1.592 176.199 174.600 0.011 0.000 1.010 117 S CA 0.793 59.002 58.200 0.016 0.000 0.972 117 S CB -0.024 63.185 63.200 0.016 0.000 0.774 117 S HN 0.371 nan 8.310 nan 0.000 0.501 118 L N 0.292 121.518 121.223 0.006 0.000 2.693 118 L HA 0.394 4.734 4.340 0.001 0.000 0.235 118 L C 0.810 177.683 176.870 0.006 0.000 1.127 118 L CA 0.129 54.971 54.840 0.004 0.000 0.914 118 L CB -1.287 40.769 42.059 -0.005 0.000 1.193 118 L HN 0.124 nan 8.230 nan 0.000 0.502 119 A N 2.295 125.118 122.820 0.005 0.000 2.395 119 A HA 0.404 4.724 4.320 0.001 0.000 0.286 119 A C -0.946 176.643 177.584 0.009 0.000 1.193 119 A CA -0.726 51.313 52.037 0.003 0.000 0.852 119 A CB -0.053 18.949 19.000 0.004 0.000 1.118 119 A HN 0.083 nan 8.150 nan 0.000 0.524 120 P HA 0.078 nan 4.420 nan 0.000 0.241 120 P C -0.229 177.077 177.300 0.011 0.000 1.191 120 P CA 0.870 63.982 63.100 0.020 0.000 0.771 120 P CB 0.531 32.256 31.700 0.041 0.000 0.929 121 E N -0.747 119.453 120.200 -0.001 0.000 2.372 121 E HA 0.440 4.790 4.350 0.001 0.000 0.279 121 E C -1.384 175.219 176.600 0.005 0.000 0.946 121 E CA -0.782 55.617 56.400 -0.001 0.000 0.769 121 E CB 3.008 32.698 29.700 -0.016 0.000 1.230 121 E HN -0.295 nan 8.360 nan 0.000 0.442 122 V N 3.019 122.940 119.914 0.012 0.000 2.612 122 V HA 0.399 4.519 4.120 0.001 0.000 0.301 122 V C 0.026 176.135 176.094 0.024 0.000 1.059 122 V CA -0.626 61.687 62.300 0.021 0.000 0.886 122 V CB 1.662 33.496 31.823 0.019 0.000 1.007 122 V HN 0.503 nan 8.190 nan 0.000 0.426 123 L N 0.000 121.246 121.223 0.038 0.000 2.949 123 L HA 0.000 4.340 4.340 0.001 0.000 0.249 123 L CA 0.000 54.861 54.840 0.035 0.000 0.813 123 L CB 0.000 42.093 42.059 0.057 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502