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 1rlb_1_D DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAIN VAVHVFRKAA DDTWEPFASG KTSESGELHG DATA SEQUENCE LTTEEQFVEG IYKVEIDTKS YWKALGISPF HEHAEVVFTA NDSGPRRYTI DATA SEQUENCE AALLSPYSYS TTAVVTNPKE 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.623 174.600 0.038 0.000 1.055 8 S CA 0.000 58.221 58.200 0.035 0.000 1.107 8 S CB 0.000 63.218 63.200 0.030 0.000 0.593 9 K N 0.308 120.734 120.400 0.044 0.000 2.412 9 K HA 0.845 5.165 4.320 -0.000 0.000 0.267 9 K C -1.518 175.102 176.600 0.035 0.000 0.923 9 K CA -0.590 55.723 56.287 0.043 0.000 0.747 9 K CB 1.333 33.866 32.500 0.055 0.000 1.450 9 K HN 0.580 nan 8.250 nan 0.000 0.346 10 C N 2.114 121.435 119.300 0.035 0.000 2.884 10 C HA 0.148 4.608 4.460 -0.000 0.000 0.368 10 C C -2.050 172.987 174.990 0.079 0.000 0.980 10 C CA -0.935 58.080 59.018 -0.005 0.000 1.307 10 C CB 0.338 27.981 27.740 -0.163 0.000 1.601 10 C HN 0.590 nan 8.230 nan 0.000 0.472 11 P HA -0.047 nan 4.420 nan 0.000 0.213 11 P C 0.588 178.190 177.300 0.504 0.000 1.170 11 P CA 1.118 64.445 63.100 0.378 0.000 0.898 11 P CB 0.274 32.326 31.700 0.586 0.000 0.787 12 L N -0.781 120.670 121.223 0.381 0.000 2.387 12 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 12 L C -0.113 176.831 176.870 0.122 0.000 1.059 12 L CA -0.425 54.603 54.840 0.313 0.000 0.801 12 L CB 0.644 42.802 42.059 0.166 0.000 1.223 12 L HN -0.044 nan 8.230 nan 0.000 0.456 13 M N 3.003 122.657 119.600 0.090 0.000 2.342 13 M HA 0.271 4.751 4.480 -0.000 0.000 0.260 13 M C -2.108 174.220 176.300 0.047 0.000 1.023 13 M CA -0.222 55.065 55.300 -0.021 0.000 0.919 13 M CB 1.415 33.951 32.600 -0.108 0.000 2.048 13 M HN 0.263 nan 8.290 nan 0.000 0.479 14 V N 3.915 123.878 119.914 0.081 0.000 2.604 14 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 14 V C -0.625 175.520 176.094 0.084 0.000 1.043 14 V CA -0.749 61.596 62.300 0.075 0.000 0.888 14 V CB 2.575 34.439 31.823 0.069 0.000 0.995 14 V HN 0.804 nan 8.190 nan 0.000 0.429 15 K N 2.923 123.356 120.400 0.055 0.000 2.397 15 K HA 0.822 5.141 4.320 -0.000 0.000 0.253 15 K C -1.557 175.051 176.600 0.014 0.000 0.932 15 K CA -0.387 55.926 56.287 0.043 0.000 0.795 15 K CB 2.042 34.570 32.500 0.046 0.000 1.159 15 K HN 0.479 nan 8.250 nan 0.000 0.424 16 V N 4.396 124.302 119.914 -0.013 0.000 2.914 16 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 16 V C -0.838 175.223 176.094 -0.055 0.000 1.084 16 V CA -1.022 61.248 62.300 -0.050 0.000 0.963 16 V CB 1.752 33.503 31.823 -0.119 0.000 1.025 16 V HN 0.667 nan 8.190 nan 0.000 0.432 17 L N 1.841 123.036 121.223 -0.047 0.000 2.455 17 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 17 L C -1.107 175.772 176.870 0.015 0.000 0.968 17 L CA -0.417 54.416 54.840 -0.011 0.000 0.827 17 L CB 2.357 44.434 42.059 0.029 0.000 1.317 17 L HN 0.607 nan 8.230 nan 0.000 0.407 18 D N 1.749 122.178 120.400 0.049 0.000 2.316 18 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 18 D C 0.518 176.934 176.300 0.194 0.000 1.171 18 D CA 0.071 54.173 54.000 0.170 0.000 0.856 18 D CB 2.219 43.163 40.800 0.239 0.000 1.090 18 D HN 0.664 nan 8.370 nan 0.000 0.476 19 A N 3.528 126.494 122.820 0.244 0.000 2.021 19 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 19 A C 2.083 179.780 177.584 0.189 0.000 1.163 19 A CA 0.418 52.567 52.037 0.186 0.000 0.676 19 A CB 0.078 19.182 19.000 0.173 0.000 0.818 19 A HN 0.500 nan 8.150 nan 0.000 0.453 20 V N -0.088 119.992 119.914 0.277 0.000 2.407 20 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 20 V C 1.916 178.118 176.094 0.180 0.000 1.041 20 V CA 1.640 64.076 62.300 0.226 0.000 1.040 20 V CB -0.560 31.446 31.823 0.306 0.000 0.671 20 V HN 0.515 nan 8.190 nan 0.000 0.455 21 R N 0.085 120.704 120.500 0.198 0.000 2.552 21 R HA 0.316 4.656 4.340 -0.000 0.000 0.314 21 R C 1.212 177.576 176.300 0.107 0.000 1.041 21 R CA 0.445 56.627 56.100 0.136 0.000 1.076 21 R CB 0.318 30.698 30.300 0.132 0.000 1.290 21 R HN 0.448 nan 8.270 nan 0.000 0.563 22 G N 1.761 110.625 108.800 0.107 0.000 2.424 22 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.294 22 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.294 22 G C -0.192 174.751 174.900 0.072 0.000 0.939 22 G CA 1.219 46.368 45.100 0.081 0.000 1.143 22 G HN 0.380 nan 8.290 nan 0.000 0.507 23 S N -0.362 115.389 115.700 0.084 0.000 2.570 23 S HA 0.787 5.256 4.470 -0.000 0.000 0.270 23 S C -2.807 171.833 174.600 0.067 0.000 1.149 23 S CA -1.037 57.205 58.200 0.069 0.000 0.837 23 S CB 2.013 65.255 63.200 0.071 0.000 1.124 23 S HN 0.073 nan 8.310 nan 0.000 0.465 24 P HA 0.200 nan 4.420 nan 0.000 0.267 24 P C -1.192 176.128 177.300 0.032 0.000 1.200 24 P CA -0.111 63.003 63.100 0.023 0.000 0.772 24 P CB 0.186 31.895 31.700 0.015 0.000 0.855 25 A N 4.311 127.094 122.820 -0.063 0.000 2.807 25 A HA 0.298 4.618 4.320 -0.000 0.000 0.307 25 A C 0.497 178.049 177.584 -0.052 0.000 1.532 25 A CA -0.486 51.420 52.037 -0.219 0.000 1.215 25 A CB -1.224 17.367 19.000 -0.682 0.000 1.127 25 A HN 0.441 nan 8.150 nan 0.000 0.543 26 I N 1.462 122.120 120.570 0.147 0.000 2.575 26 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 26 I C 1.121 177.317 176.117 0.131 0.000 1.085 26 I CA -0.094 61.264 61.300 0.097 0.000 1.403 26 I CB 0.466 38.508 38.000 0.070 0.000 1.409 26 I HN 0.849 nan 8.210 nan 0.000 0.557 27 N N 2.488 121.222 118.700 0.057 0.000 2.754 27 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 27 N C -0.713 174.831 175.510 0.055 0.000 1.093 27 N CA -0.229 52.848 53.050 0.045 0.000 0.699 27 N CB -0.258 38.253 38.487 0.040 0.000 1.016 27 N HN 0.285 nan 8.380 nan 0.000 0.552 28 V N 0.914 120.841 119.914 0.022 0.000 2.583 28 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 28 V C 0.952 177.049 176.094 0.005 0.000 1.051 28 V CA -0.180 62.117 62.300 -0.004 0.000 1.010 28 V CB 1.565 33.321 31.823 -0.113 0.000 0.988 28 V HN 0.320 nan 8.190 nan 0.000 0.478 29 A N 5.226 128.064 122.820 0.029 0.000 2.415 29 A HA 0.583 4.903 4.320 -0.000 0.000 0.309 29 A C -0.216 177.416 177.584 0.080 0.000 1.356 29 A CA -0.287 51.787 52.037 0.062 0.000 0.998 29 A CB -0.222 18.846 19.000 0.115 0.000 1.145 29 A HN 0.663 nan 8.150 nan 0.000 0.545 30 V N 2.853 122.784 119.914 0.029 0.000 2.567 30 V HA 0.335 4.455 4.120 -0.000 0.000 0.289 30 V C -0.237 175.852 176.094 -0.007 0.000 1.049 30 V CA -0.297 62.019 62.300 0.025 0.000 0.969 30 V CB 1.136 32.966 31.823 0.011 0.000 0.995 30 V HN 0.890 nan 8.190 nan 0.000 0.471 31 H N 1.322 120.372 119.070 -0.033 0.000 3.177 31 H HA 0.508 5.064 4.556 -0.000 0.000 0.314 31 H C -0.811 174.525 175.328 0.014 0.000 1.059 31 H CA -0.361 55.693 56.048 0.010 0.000 1.515 31 H CB 1.642 31.377 29.762 -0.044 0.000 1.672 31 H HN 0.485 nan 8.280 nan 0.000 0.514 32 V N 4.872 124.921 119.914 0.226 0.000 2.498 32 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 32 V C -0.142 176.280 176.094 0.548 0.000 1.048 32 V CA -0.322 62.158 62.300 0.299 0.000 0.967 32 V CB 0.194 32.245 31.823 0.380 0.000 0.988 32 V HN 0.460 nan 8.190 nan 0.000 0.473 33 F N 3.165 123.175 119.950 0.101 0.000 2.557 33 F HA 0.723 5.250 4.527 -0.000 0.000 0.336 33 F C 0.397 176.236 175.800 0.065 0.000 1.058 33 F CA -1.632 56.460 58.000 0.155 0.000 0.988 33 F CB 1.554 40.645 39.000 0.153 0.000 1.275 33 F HN 0.279 nan 8.300 nan 0.000 0.488 34 R N 2.225 122.888 120.500 0.272 0.000 2.539 34 R HA 0.158 4.498 4.340 -0.000 0.000 0.295 34 R C -0.701 175.479 176.300 -0.199 0.000 1.138 34 R CA -0.524 55.428 56.100 -0.246 0.000 0.936 34 R CB 1.556 31.555 30.300 -0.501 0.000 1.182 34 R HN 0.788 nan 8.270 nan 0.000 0.459 35 K N 2.595 122.598 120.400 -0.662 0.000 2.436 35 K HA 0.250 4.570 4.320 -0.000 0.000 0.275 35 K C -0.494 175.805 176.600 -0.503 0.000 0.999 35 K CA 0.279 55.977 56.287 -0.982 0.000 0.980 35 K CB 0.830 32.326 32.500 -1.673 0.000 0.919 35 K HN 0.646 nan 8.250 nan 0.000 0.484 36 A N 3.284 125.888 122.820 -0.361 0.000 3.521 36 A HA 0.595 4.915 4.320 -0.000 0.000 0.181 36 A C 1.102 178.570 177.584 -0.193 0.000 1.386 36 A CA 0.282 52.185 52.037 -0.222 0.000 0.873 36 A CB -0.355 18.556 19.000 -0.148 0.000 1.634 36 A HN 0.829 nan 8.150 nan 0.000 0.551 37 A N 0.218 122.960 122.820 -0.129 0.000 1.870 37 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 37 A C 0.919 178.442 177.584 -0.102 0.000 1.224 37 A CA 2.322 54.300 52.037 -0.098 0.000 0.650 37 A CB -0.816 18.142 19.000 -0.069 0.000 0.836 37 A HN 0.843 nan 8.150 nan 0.000 0.454 38 D N -2.282 118.058 120.400 -0.101 0.000 3.068 38 D HA 0.208 4.848 4.640 -0.000 0.000 0.327 38 D C -0.783 175.461 176.300 -0.093 0.000 1.361 38 D CA 0.139 54.090 54.000 -0.082 0.000 0.877 38 D CB -0.364 40.403 40.800 -0.055 0.000 1.088 38 D HN 0.440 nan 8.370 nan 0.000 0.489 39 D N -0.081 120.231 120.400 -0.148 0.000 3.059 39 D HA -0.136 4.504 4.640 -0.000 0.000 0.220 39 D C -0.503 175.707 176.300 -0.151 0.000 1.169 39 D CA 0.961 54.855 54.000 -0.177 0.000 0.902 39 D CB -1.351 39.400 40.800 -0.082 0.000 1.116 39 D HN 0.315 nan 8.370 nan 0.000 0.417 40 T N 0.309 114.776 114.554 -0.146 0.000 2.728 40 T HA 0.210 4.560 4.350 -0.000 0.000 0.296 40 T C 0.121 174.756 174.700 -0.109 0.000 0.940 40 T CA -0.283 61.777 62.100 -0.067 0.000 1.013 40 T CB 0.270 69.106 68.868 -0.054 0.000 0.912 40 T HN 0.074 nan 8.240 nan 0.000 0.484 41 W N 4.156 125.443 121.300 -0.022 0.000 2.429 41 W HA 0.171 4.831 4.660 0.000 0.000 0.431 41 W C 0.964 177.358 176.519 -0.209 0.000 1.038 41 W CA -0.458 56.878 57.345 -0.014 0.000 1.635 41 W CB -0.061 29.522 29.460 0.206 0.000 1.721 41 W HN 0.628 nan 8.180 nan 0.000 0.366 42 E N 5.568 125.751 120.200 -0.028 0.000 2.290 42 E HA 0.100 4.450 4.350 -0.000 0.000 0.277 42 E C -1.912 174.568 176.600 -0.201 0.000 1.035 42 E CA -2.200 54.123 56.400 -0.128 0.000 0.873 42 E CB 0.774 30.417 29.700 -0.096 0.000 1.029 42 E HN -0.022 nan 8.360 nan 0.000 0.419 43 P HA -0.085 nan 4.420 nan 0.000 0.262 43 P C -0.895 176.382 177.300 -0.038 0.000 1.182 43 P CA 0.445 63.357 63.100 -0.313 0.000 0.761 43 P CB 0.314 31.826 31.700 -0.314 0.000 0.795 44 F N 3.658 123.562 119.950 -0.077 0.000 2.478 44 F HA 0.572 5.099 4.527 -0.000 0.000 0.260 44 F C 0.345 176.127 175.800 -0.029 0.000 0.974 44 F CA 0.808 58.768 58.000 -0.066 0.000 1.075 44 F CB -0.039 38.900 39.000 -0.103 0.000 1.165 44 F HN 0.396 nan 8.300 nan 0.000 0.692 45 A N -0.505 122.351 122.820 0.061 0.000 2.609 45 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 45 A C -1.194 176.370 177.584 -0.034 0.000 1.096 45 A CA -0.328 51.649 52.037 -0.100 0.000 0.684 45 A CB 1.184 20.064 19.000 -0.199 0.000 1.282 45 A HN 0.208 nan 8.150 nan 0.000 0.412 46 S N -1.618 113.994 115.700 -0.147 0.000 2.588 46 S HA 0.927 5.397 4.470 -0.000 0.000 0.275 46 S C -0.329 174.167 174.600 -0.173 0.000 1.130 46 S CA 0.129 58.158 58.200 -0.284 0.000 0.855 46 S CB 2.090 64.956 63.200 -0.558 0.000 1.116 46 S HN 2.211 nan 8.310 nan 0.000 0.472 47 G N 1.512 110.218 108.800 -0.156 0.000 2.489 47 G HA2 0.482 4.441 3.960 -0.000 0.000 0.291 47 G HA3 0.482 4.441 3.960 -0.000 0.000 0.291 47 G C -2.354 172.520 174.900 -0.044 0.000 1.487 47 G CA -0.786 44.271 45.100 -0.072 0.000 0.795 47 G HN 0.558 nan 8.290 nan 0.000 0.513 48 K N 0.908 121.296 120.400 -0.021 0.000 2.206 48 K HA 0.550 4.870 4.320 -0.000 0.000 0.264 48 K C 0.098 176.698 176.600 0.000 0.000 0.967 48 K CA -0.656 55.627 56.287 -0.005 0.000 0.844 48 K CB 1.721 34.221 32.500 -0.000 0.000 1.099 48 K HN 0.647 nan 8.250 nan 0.000 0.441 49 T N -0.138 114.416 114.554 -0.000 0.000 2.834 49 T HA 0.050 4.400 4.350 -0.000 0.000 0.298 49 T C 0.876 175.574 174.700 -0.003 0.000 0.966 49 T CA -0.825 61.274 62.100 -0.001 0.000 1.141 49 T CB 0.638 69.496 68.868 -0.017 0.000 0.905 49 T HN 0.615 nan 8.240 nan 0.000 0.535 50 S N 2.622 118.315 115.700 -0.012 0.000 2.680 50 S HA 0.045 4.515 4.470 -0.000 0.000 0.249 50 S C 1.252 175.844 174.600 -0.014 0.000 1.358 50 S CA -0.602 57.585 58.200 -0.021 0.000 0.963 50 S CB 0.252 63.423 63.200 -0.049 0.000 0.984 50 S HN 0.712 nan 8.310 nan 0.000 0.584 51 E N 0.751 120.941 120.200 -0.017 0.000 2.153 51 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 51 E C 2.248 178.842 176.600 -0.009 0.000 0.988 51 E CA 1.487 57.882 56.400 -0.009 0.000 0.811 51 E CB -0.548 29.145 29.700 -0.012 0.000 0.746 51 E HN 0.780 nan 8.360 nan 0.000 0.466 52 S N -1.324 114.363 115.700 -0.023 0.000 2.548 52 S HA 0.251 4.721 4.470 -0.000 0.000 0.215 52 S C 1.436 176.027 174.600 -0.015 0.000 0.976 52 S CA 0.431 58.617 58.200 -0.022 0.000 0.908 52 S CB 0.647 63.822 63.200 -0.042 0.000 0.781 52 S HN 0.264 nan 8.310 nan 0.000 0.519 53 G N 0.645 109.436 108.800 -0.015 0.000 2.140 53 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 53 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 53 G C -0.480 174.420 174.900 -0.000 0.000 1.013 53 G CA -0.282 44.811 45.100 -0.011 0.000 0.705 53 G HN 0.525 nan 8.290 nan 0.000 0.508 54 E N -0.467 119.729 120.200 -0.006 0.000 2.246 54 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 54 E C 0.022 176.668 176.600 0.075 0.000 0.880 54 E CA -0.739 55.690 56.400 0.047 0.000 0.762 54 E CB 2.075 31.783 29.700 0.013 0.000 1.180 54 E HN 0.243 nan 8.360 nan 0.000 0.416 55 L N 3.513 124.816 121.223 0.133 0.000 2.371 55 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 55 L C -0.743 176.304 176.870 0.295 0.000 1.124 55 L CA -0.052 54.869 54.840 0.136 0.000 0.816 55 L CB 0.345 42.452 42.059 0.081 0.000 1.129 55 L HN 0.676 nan 8.230 nan 0.000 0.448 56 H N 1.008 120.089 119.070 0.018 0.000 2.977 56 H HA 0.399 4.955 4.556 -0.000 0.000 0.350 56 H C 0.462 175.804 175.328 0.024 0.000 1.238 56 H CA -0.333 55.732 56.048 0.029 0.000 1.124 56 H CB 1.898 31.675 29.762 0.024 0.000 1.866 56 H HN 0.643 nan 8.280 nan 0.000 0.550 57 G N 0.762 109.601 108.800 0.064 0.000 2.296 57 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.282 57 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.282 57 G C 0.925 175.833 174.900 0.014 0.000 1.014 57 G CA 0.811 45.935 45.100 0.039 0.000 0.812 57 G HN 0.563 nan 8.290 nan 0.000 0.508 58 L N -0.801 120.431 121.223 0.016 0.000 2.651 58 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 58 L C 1.521 178.363 176.870 -0.048 0.000 1.173 58 L CA 1.540 56.379 54.840 -0.002 0.000 0.843 58 L CB -0.111 41.983 42.059 0.058 0.000 0.964 58 L HN 0.534 nan 8.230 nan 0.000 0.454 59 T N -2.492 112.044 114.554 -0.030 0.000 2.676 59 T HA 0.258 4.608 4.350 -0.000 0.000 0.308 59 T C -0.834 173.883 174.700 0.028 0.000 1.740 59 T CA -0.168 61.907 62.100 -0.041 0.000 0.982 59 T CB 1.140 70.030 68.868 0.036 0.000 1.724 59 T HN 0.057 nan 8.240 nan 0.000 0.497 60 T N -0.416 114.176 114.554 0.062 0.000 2.950 60 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 60 T C 1.040 175.856 174.700 0.193 0.000 1.035 60 T CA -0.576 61.587 62.100 0.104 0.000 1.028 60 T CB 1.675 70.585 68.868 0.071 0.000 1.109 60 T HN 0.647 nan 8.240 nan 0.000 0.514 61 E N 0.344 120.658 120.200 0.190 0.000 2.058 61 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 61 E C 1.504 178.231 176.600 0.212 0.000 0.997 61 E CA 1.425 57.961 56.400 0.225 0.000 0.801 61 E CB -0.048 29.739 29.700 0.145 0.000 0.746 61 E HN 0.816 nan 8.360 nan 0.000 0.450 62 E N 0.297 120.587 120.200 0.150 0.000 2.511 62 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 62 E C 1.428 178.120 176.600 0.154 0.000 1.066 62 E CA 0.427 56.904 56.400 0.129 0.000 0.871 62 E CB 0.195 29.946 29.700 0.084 0.000 0.863 62 E HN 0.105 nan 8.360 nan 0.000 0.520 63 Q N -1.208 118.714 119.800 0.204 0.000 2.378 63 Q HA 0.205 4.545 4.340 -0.000 0.000 0.229 63 Q C -0.586 175.675 176.000 0.435 0.000 0.882 63 Q CA -0.138 55.811 55.803 0.244 0.000 0.936 63 Q CB 0.414 29.237 28.738 0.142 0.000 1.092 63 Q HN 0.146 nan 8.270 nan 0.000 0.535 64 F N 1.609 121.723 119.950 0.273 0.000 2.434 64 F HA 0.075 4.602 4.527 -0.000 0.000 0.358 64 F C 1.060 176.929 175.800 0.114 0.000 1.136 64 F CA -0.978 57.134 58.000 0.186 0.000 1.157 64 F CB 0.418 39.457 39.000 0.064 0.000 1.167 64 F HN -0.099 nan 8.300 nan 0.000 0.539 65 V N 2.106 122.283 119.914 0.438 0.000 2.391 65 V HA 0.227 4.347 4.120 -0.000 0.000 0.237 65 V C 0.814 176.979 176.094 0.119 0.000 1.046 65 V CA 1.205 63.645 62.300 0.232 0.000 1.053 65 V CB -0.189 31.760 31.823 0.210 0.000 0.704 65 V HN 0.707 nan 8.190 nan 0.000 0.475 66 E N -0.057 120.220 120.200 0.129 0.000 3.323 66 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 66 E C 0.485 177.071 176.600 -0.023 0.000 1.177 66 E CA 0.216 56.623 56.400 0.011 0.000 1.790 66 E CB 0.465 30.181 29.700 0.027 0.000 2.303 66 E HN 0.603 nan 8.360 nan 0.000 0.920 67 G N 0.486 109.319 108.800 0.056 0.000 2.659 67 G HA2 0.597 4.557 3.960 -0.000 0.000 0.296 67 G HA3 0.597 4.557 3.960 -0.000 0.000 0.296 67 G C -0.463 174.464 174.900 0.046 0.000 1.369 67 G CA -0.529 44.590 45.100 0.031 0.000 0.937 67 G HN 0.277 nan 8.290 nan 0.000 0.485 68 I N 0.617 121.207 120.570 0.033 0.000 6.164 68 I HA -0.178 3.992 4.170 -0.000 0.000 0.126 68 I C -1.063 175.057 176.117 0.004 0.000 1.822 68 I CA -0.041 61.246 61.300 -0.022 0.000 2.037 68 I CB -1.555 36.339 38.000 -0.177 0.000 3.447 68 I HN 0.481 nan 8.210 nan 0.000 0.169 69 Y N 3.048 123.163 120.300 -0.308 0.000 2.480 69 Y HA 0.702 5.252 4.550 -0.000 0.000 0.323 69 Y C 0.598 176.410 175.900 -0.146 0.000 1.267 69 Y CA -0.614 57.268 58.100 -0.362 0.000 1.336 69 Y CB 1.231 39.119 38.460 -0.954 0.000 1.361 69 Y HN 0.347 nan 8.280 nan 0.000 0.518 70 K N -0.017 120.421 120.400 0.063 0.000 2.557 70 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 70 K C -2.506 174.114 176.600 0.032 0.000 0.933 70 K CA -0.483 55.795 56.287 -0.014 0.000 0.820 70 K CB 1.712 33.929 32.500 -0.471 0.000 1.330 70 K HN 0.439 nan 8.250 nan 0.000 0.432 71 V N 3.429 123.407 119.914 0.107 0.000 2.448 71 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 71 V C -1.078 174.972 176.094 -0.073 0.000 1.025 71 V CA -0.473 61.875 62.300 0.080 0.000 0.859 71 V CB 1.641 33.592 31.823 0.213 0.000 0.988 71 V HN 0.862 nan 8.190 nan 0.000 0.431 72 E N 5.343 125.440 120.200 -0.171 0.000 2.191 72 E HA 0.538 4.888 4.350 -0.000 0.000 0.263 72 E C -1.351 175.161 176.600 -0.147 0.000 0.881 72 E CA -0.562 55.677 56.400 -0.268 0.000 0.757 72 E CB 1.582 30.934 29.700 -0.580 0.000 1.147 72 E HN 0.621 nan 8.360 nan 0.000 0.414 73 I N 3.257 123.761 120.570 -0.110 0.000 2.359 73 I HA 0.120 4.290 4.170 -0.000 0.000 0.294 73 I C -0.111 175.974 176.117 -0.054 0.000 0.987 73 I CA -0.620 60.641 61.300 -0.064 0.000 1.225 73 I CB 1.420 39.383 38.000 -0.061 0.000 1.366 73 I HN 0.489 nan 8.210 nan 0.000 0.466 74 D N 4.620 125.007 120.400 -0.022 0.000 2.551 74 D HA 0.028 4.668 4.640 -0.000 0.000 0.223 74 D C 1.345 177.659 176.300 0.023 0.000 1.144 74 D CA -0.073 53.937 54.000 0.016 0.000 1.025 74 D CB 0.569 41.386 40.800 0.029 0.000 1.085 74 D HN 0.675 nan 8.370 nan 0.000 0.506 75 T N 0.599 115.173 114.554 0.033 0.000 2.701 75 T HA -0.203 4.147 4.350 -0.000 0.000 0.263 75 T C 1.902 176.705 174.700 0.172 0.000 1.040 75 T CA 1.168 63.304 62.100 0.061 0.000 1.147 75 T CB -0.176 68.766 68.868 0.125 0.000 0.865 75 T HN 0.317 nan 8.240 nan 0.000 0.426 76 K N 1.197 121.713 120.400 0.193 0.000 2.097 76 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 76 K C 2.489 179.179 176.600 0.151 0.000 1.052 76 K CA 2.084 58.486 56.287 0.190 0.000 0.932 76 K CB -0.719 31.834 32.500 0.088 0.000 0.716 76 K HN 0.344 nan 8.250 nan 0.000 0.455 77 S N -0.656 115.101 115.700 0.094 0.000 2.400 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 77 S C 1.543 176.166 174.600 0.038 0.000 1.025 77 S CA 1.249 59.485 58.200 0.060 0.000 0.993 77 S CB -0.459 62.771 63.200 0.049 0.000 0.808 77 S HN 0.443 nan 8.310 nan 0.000 0.478 78 Y N 0.435 120.640 120.300 -0.159 0.000 2.163 78 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 78 Y C 1.815 177.492 175.900 -0.370 0.000 1.136 78 Y CA 1.266 59.156 58.100 -0.351 0.000 1.147 78 Y CB -0.417 37.680 38.460 -0.605 0.000 0.987 78 Y HN 0.307 nan 8.280 nan 0.000 0.509 79 W N 0.447 121.829 121.300 0.137 0.000 2.418 79 W HA -0.110 4.550 4.660 -0.000 0.000 0.292 79 W C 2.371 178.891 176.519 0.001 0.000 1.213 79 W CA 0.541 57.923 57.345 0.062 0.000 1.283 79 W CB -0.121 29.406 29.460 0.111 0.000 1.119 79 W HN -0.219 nan 8.180 nan 0.000 0.542 80 K N 0.634 121.152 120.400 0.197 0.000 1.991 80 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 80 K C 1.774 178.396 176.600 0.037 0.000 1.049 80 K CA 1.507 57.855 56.287 0.103 0.000 0.932 80 K CB -1.068 31.473 32.500 0.067 0.000 0.717 80 K HN 0.072 nan 8.250 nan 0.000 0.441 81 A N 0.746 123.551 122.820 -0.025 0.000 2.233 81 A HA 0.057 4.377 4.320 -0.000 0.000 0.230 81 A C 1.222 178.725 177.584 -0.136 0.000 1.347 81 A CA 0.572 52.562 52.037 -0.078 0.000 1.087 81 A CB -0.341 18.597 19.000 -0.104 0.000 0.871 81 A HN 0.214 nan 8.150 nan 0.000 0.519 82 L N -3.277 117.902 121.223 -0.073 0.000 3.617 82 L HA 0.353 4.693 4.340 -0.000 0.000 0.336 82 L C 1.328 178.222 176.870 0.041 0.000 1.141 82 L CA 1.286 56.093 54.840 -0.055 0.000 1.225 82 L CB 0.438 42.438 42.059 -0.098 0.000 1.725 82 L HN 0.644 nan 8.230 nan 0.000 0.621 83 G N 0.719 109.559 108.800 0.066 0.000 2.141 83 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.231 83 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.231 83 G C 0.063 175.026 174.900 0.105 0.000 0.984 83 G CA 0.277 45.419 45.100 0.071 0.000 0.660 83 G HN 0.191 nan 8.290 nan 0.000 0.525 84 I N 1.411 122.085 120.570 0.174 0.000 2.412 84 I HA 0.483 4.653 4.170 -0.000 0.000 0.296 84 I C 0.639 176.846 176.117 0.151 0.000 0.987 84 I CA -0.681 60.711 61.300 0.153 0.000 1.180 84 I CB 2.061 40.147 38.000 0.144 0.000 1.340 84 I HN -0.004 nan 8.210 nan 0.000 0.455 85 S N 7.446 123.207 115.700 0.103 0.000 2.423 85 S HA 0.225 4.695 4.470 -0.000 0.000 0.302 85 S C -2.064 172.571 174.600 0.058 0.000 1.143 85 S CA -0.942 57.308 58.200 0.084 0.000 1.080 85 S CB -0.503 62.747 63.200 0.084 0.000 1.081 85 S HN 0.378 nan 8.310 nan 0.000 0.522 86 P HA 0.216 nan 4.420 nan 0.000 0.277 86 P C 0.316 177.384 177.300 -0.387 0.000 1.276 86 P CA -0.548 62.436 63.100 -0.194 0.000 0.788 86 P CB 0.482 32.151 31.700 -0.052 0.000 1.114 87 F N -1.389 118.041 119.950 -0.867 0.000 2.704 87 F HA 0.231 4.758 4.527 -0.000 0.000 0.304 87 F C 0.319 175.608 175.800 -0.852 0.000 1.094 87 F CA 0.029 57.377 58.000 -1.086 0.000 1.275 87 F CB 0.134 38.181 39.000 -1.589 0.000 1.073 87 F HN 0.246 nan 8.300 nan 0.000 0.586 88 H N 0.209 119.149 119.070 -0.216 0.000 2.589 88 H HA 0.216 4.772 4.556 -0.000 0.000 0.335 88 H C 0.892 176.101 175.328 -0.200 0.000 1.019 88 H CA -0.598 55.322 56.048 -0.214 0.000 1.213 88 H CB 1.301 31.000 29.762 -0.105 0.000 1.472 88 H HN -0.082 nan 8.280 nan 0.000 0.508 89 E N 2.427 122.521 120.200 -0.177 0.000 2.160 89 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 89 E C 0.302 176.770 176.600 -0.220 0.000 0.991 89 E CA 1.410 57.653 56.400 -0.261 0.000 0.810 89 E CB 0.096 29.529 29.700 -0.446 0.000 0.742 89 E HN 0.816 nan 8.360 nan 0.000 0.466 90 H N -4.627 114.395 119.070 -0.081 0.000 2.893 90 H HA 0.423 4.979 4.556 -0.000 0.000 0.251 90 H C -1.556 173.610 175.328 -0.270 0.000 1.388 90 H CA -0.418 55.542 56.048 -0.146 0.000 1.321 90 H CB 0.143 29.824 29.762 -0.135 0.000 1.828 90 H HN -0.033 nan 8.280 nan 0.000 0.455 91 A N 1.327 124.092 122.820 -0.092 0.000 2.317 91 A HA 0.569 4.889 4.320 -0.000 0.000 0.327 91 A C -0.422 177.143 177.584 -0.031 0.000 1.178 91 A CA -0.620 51.268 52.037 -0.247 0.000 0.817 91 A CB 1.213 19.985 19.000 -0.381 0.000 1.189 91 A HN 0.582 nan 8.150 nan 0.000 0.489 92 E N 0.847 121.083 120.200 0.059 0.000 2.288 92 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 92 E C -1.462 175.200 176.600 0.104 0.000 0.885 92 E CA -0.847 55.565 56.400 0.019 0.000 0.767 92 E CB 2.476 32.151 29.700 -0.042 0.000 1.220 92 E HN 0.268 nan 8.360 nan 0.000 0.427 93 V N 2.521 122.502 119.914 0.112 0.000 2.405 93 V HA 0.091 4.211 4.120 -0.000 0.000 0.253 93 V C -0.388 175.910 176.094 0.340 0.000 0.963 93 V CA -0.661 61.756 62.300 0.196 0.000 1.003 93 V CB 0.839 32.768 31.823 0.176 0.000 1.251 93 V HN 0.462 nan 8.190 nan 0.000 0.520 94 V N 2.837 122.892 119.914 0.234 0.000 2.421 94 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 94 V C -0.229 176.083 176.094 0.363 0.000 1.031 94 V CA -0.040 62.417 62.300 0.260 0.000 1.032 94 V CB -0.775 31.169 31.823 0.202 0.000 1.009 94 V HN 0.632 nan 8.190 nan 0.000 0.477 95 F N 1.529 121.571 119.950 0.153 0.000 2.574 95 F HA 0.661 5.188 4.527 -0.000 0.000 0.313 95 F C -0.050 175.803 175.800 0.088 0.000 1.130 95 F CA -1.106 56.957 58.000 0.106 0.000 0.936 95 F CB 0.980 40.022 39.000 0.071 0.000 1.219 95 F HN 0.178 nan 8.300 nan 0.000 0.445 96 T N 3.461 118.081 114.554 0.109 0.000 2.978 96 T HA 0.550 4.900 4.350 -0.000 0.000 0.278 96 T C 0.115 174.819 174.700 0.007 0.000 0.945 96 T CA 0.087 62.193 62.100 0.011 0.000 1.070 96 T CB -0.236 68.663 68.868 0.051 0.000 0.948 96 T HN 0.866 nan 8.240 nan 0.000 0.617 97 A N 3.968 126.621 122.820 -0.279 0.000 2.399 97 A HA 0.696 5.016 4.320 -0.000 0.000 0.327 97 A C 0.837 178.008 177.584 -0.687 0.000 1.367 97 A CA -0.622 51.124 52.037 -0.485 0.000 0.842 97 A CB 0.254 18.525 19.000 -1.214 0.000 1.142 97 A HN 0.692 nan 8.150 nan 0.000 0.495 98 N N 0.815 119.373 118.700 -0.237 0.000 2.465 98 N HA -0.134 4.606 4.740 -0.000 0.000 0.328 98 N C 0.299 175.753 175.510 -0.094 0.000 1.406 98 N CA 0.799 53.690 53.050 -0.265 0.000 2.699 98 N CB -0.358 37.920 38.487 -0.348 0.000 1.905 98 N HN 0.524 nan 8.380 nan 0.000 1.142 99 D N 1.318 121.690 120.400 -0.046 0.000 2.747 99 D HA -0.150 4.490 4.640 -0.000 0.000 0.232 99 D C 1.078 177.366 176.300 -0.019 0.000 1.154 99 D CA 2.346 56.336 54.000 -0.018 0.000 0.994 99 D CB -0.776 40.027 40.800 0.004 0.000 1.368 99 D HN 0.237 nan 8.370 nan 0.000 0.520 100 S N -0.569 115.122 115.700 -0.015 0.000 2.786 100 S HA 0.317 4.787 4.470 -0.000 0.000 0.223 100 S C 1.565 176.146 174.600 -0.031 0.000 0.956 100 S CA 0.661 58.848 58.200 -0.021 0.000 0.961 100 S CB 0.169 63.356 63.200 -0.021 0.000 0.784 100 S HN 0.638 nan 8.310 nan 0.000 0.519 101 G N 1.933 110.710 108.800 -0.038 0.000 2.267 101 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 101 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 101 G C -2.328 172.535 174.900 -0.061 0.000 0.998 101 G CA -0.350 44.723 45.100 -0.045 0.000 0.620 101 G HN 0.526 nan 8.290 nan 0.000 0.529 102 P HA 0.332 nan 4.420 nan 0.000 0.263 102 P C 0.807 178.012 177.300 -0.159 0.000 1.276 102 P CA -0.177 62.848 63.100 -0.126 0.000 0.986 102 P CB 1.045 32.645 31.700 -0.167 0.000 1.105 103 R N 3.222 123.663 120.500 -0.098 0.000 2.092 103 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 103 R C 0.592 176.913 176.300 0.035 0.000 1.119 103 R CA 0.983 57.055 56.100 -0.046 0.000 0.970 103 R CB -0.315 29.995 30.300 0.017 0.000 0.864 103 R HN 0.268 nan 8.270 nan 0.000 0.440 104 R N 1.032 121.487 120.500 -0.075 0.000 2.291 104 R HA 0.091 4.431 4.340 -0.000 0.000 0.333 104 R C -0.781 175.401 176.300 -0.196 0.000 1.082 104 R CA -0.039 56.038 56.100 -0.038 0.000 0.948 104 R CB -0.634 29.634 30.300 -0.054 0.000 1.009 104 R HN 0.080 nan 8.270 nan 0.000 0.460 105 Y N 0.224 120.524 120.300 0.001 0.000 2.377 105 Y HA 0.348 4.898 4.550 -0.000 0.000 0.339 105 Y C 0.446 176.324 175.900 -0.036 0.000 1.011 105 Y CA -0.408 57.667 58.100 -0.043 0.000 1.093 105 Y CB 2.347 40.808 38.460 0.002 0.000 1.201 105 Y HN 0.322 nan 8.280 nan 0.000 0.455 106 T N 4.891 119.472 114.554 0.045 0.000 3.066 106 T HA 0.422 4.772 4.350 -0.000 0.000 0.318 106 T C -1.024 173.663 174.700 -0.023 0.000 0.979 106 T CA -0.437 61.672 62.100 0.015 0.000 1.025 106 T CB 0.171 69.037 68.868 -0.003 0.000 1.002 106 T HN 0.205 nan 8.240 nan 0.000 0.453 107 I N 3.429 123.985 120.570 -0.023 0.000 2.336 107 I HA 0.691 4.861 4.170 -0.000 0.000 0.292 107 I C 0.441 176.559 176.117 0.001 0.000 0.991 107 I CA -0.379 60.895 61.300 -0.043 0.000 1.227 107 I CB 1.233 39.194 38.000 -0.066 0.000 1.366 107 I HN 0.703 nan 8.210 nan 0.000 0.466 108 A N 4.893 127.715 122.820 0.003 0.000 2.337 108 A HA 1.001 5.321 4.320 -0.000 0.000 0.331 108 A C -0.701 176.903 177.584 0.033 0.000 1.137 108 A CA -0.454 51.595 52.037 0.020 0.000 0.807 108 A CB 1.428 20.438 19.000 0.017 0.000 1.250 108 A HN 0.817 nan 8.150 nan 0.000 0.468 109 A N 0.232 123.078 122.820 0.043 0.000 2.515 109 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 109 A C -1.649 175.983 177.584 0.079 0.000 1.094 109 A CA -0.414 51.672 52.037 0.082 0.000 0.718 109 A CB 1.401 20.461 19.000 0.100 0.000 1.307 109 A HN 1.360 nan 8.150 nan 0.000 0.408 110 L N 0.735 122.033 121.223 0.124 0.000 2.408 110 L HA 0.805 5.145 4.340 -0.000 0.000 0.268 110 L C -1.432 175.571 176.870 0.221 0.000 0.986 110 L CA -0.230 54.689 54.840 0.132 0.000 0.820 110 L CB 1.705 43.826 42.059 0.104 0.000 1.303 110 L HN 0.657 nan 8.230 nan 0.000 0.411 111 L N 3.218 124.586 121.223 0.241 0.000 2.431 111 L HA 0.755 5.095 4.340 -0.000 0.000 0.266 111 L C -0.568 176.594 176.870 0.486 0.000 0.978 111 L CA -0.249 54.822 54.840 0.385 0.000 0.822 111 L CB 2.284 44.563 42.059 0.367 0.000 1.310 111 L HN 0.520 nan 8.230 nan 0.000 0.409 112 S N 1.424 117.372 115.700 0.414 0.000 2.564 112 S HA 0.454 4.923 4.470 -0.000 0.000 0.274 112 S C -2.101 172.377 174.600 -0.203 0.000 1.124 112 S CA -0.951 57.350 58.200 0.168 0.000 0.869 112 S CB 2.401 65.675 63.200 0.123 0.000 1.105 112 S HN 0.332 nan 8.310 nan 0.000 0.472 113 P HA -0.184 nan 4.420 nan 0.000 0.222 113 P C 0.107 177.385 177.300 -0.037 0.000 1.159 113 P CA 1.900 64.643 63.100 -0.595 0.000 0.920 113 P CB 0.017 31.528 31.700 -0.315 0.000 0.793 114 Y N -2.466 117.741 120.300 -0.154 0.000 2.660 114 Y HA 0.534 5.084 4.550 -0.000 0.000 0.254 114 Y C 0.604 176.545 175.900 0.069 0.000 1.176 114 Y CA -0.331 57.717 58.100 -0.086 0.000 1.195 114 Y CB 0.332 38.670 38.460 -0.203 0.000 1.190 114 Y HN -0.167 nan 8.280 nan 0.000 0.535 115 S N 0.246 116.132 115.700 0.310 0.000 2.542 115 S HA 0.636 5.106 4.470 -0.000 0.000 0.276 115 S C -1.886 172.942 174.600 0.379 0.000 1.148 115 S CA -0.534 57.855 58.200 0.316 0.000 0.886 115 S CB 0.838 64.131 63.200 0.154 0.000 1.109 115 S HN 0.195 nan 8.310 nan 0.000 0.458 116 Y N 0.468 120.846 120.300 0.130 0.000 2.609 116 Y HA 0.844 5.394 4.550 -0.000 0.000 0.336 116 Y C -0.968 174.956 175.900 0.041 0.000 1.129 116 Y CA -0.794 57.360 58.100 0.090 0.000 1.040 116 Y CB 1.103 39.619 38.460 0.094 0.000 1.310 116 Y HN 0.736 nan 8.280 nan 0.000 0.460 117 S N 1.129 116.755 115.700 -0.124 0.000 2.533 117 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 117 S C -1.250 173.333 174.600 -0.029 0.000 1.143 117 S CA -0.179 57.913 58.200 -0.180 0.000 0.891 117 S CB 1.807 64.954 63.200 -0.088 0.000 1.105 117 S HN 1.296 nan 8.310 nan 0.000 0.468 118 T N 0.648 115.170 114.554 -0.053 0.000 2.864 118 T HA 0.791 5.141 4.350 -0.000 0.000 0.299 118 T C -1.208 173.483 174.700 -0.015 0.000 1.166 118 T CA -0.215 61.893 62.100 0.014 0.000 1.007 118 T CB 2.106 71.026 68.868 0.088 0.000 1.219 118 T HN 0.881 nan 8.240 nan 0.000 0.506 119 T N 1.061 115.608 114.554 -0.011 0.000 2.900 119 T HA 0.758 5.108 4.350 -0.000 0.000 0.303 119 T C -1.364 173.311 174.700 -0.041 0.000 1.142 119 T CA -0.253 61.833 62.100 -0.024 0.000 1.007 119 T CB 1.357 70.214 68.868 -0.019 0.000 1.156 119 T HN 0.995 nan 8.240 nan 0.000 0.490 120 A N 1.843 124.630 122.820 -0.054 0.000 2.337 120 A HA 0.798 5.118 4.320 -0.000 0.000 0.329 120 A C -0.873 176.665 177.584 -0.078 0.000 1.146 120 A CA -0.509 51.479 52.037 -0.082 0.000 0.800 120 A CB 1.393 20.342 19.000 -0.085 0.000 1.220 120 A HN 0.663 nan 8.150 nan 0.000 0.472 121 V N 3.493 123.351 119.914 -0.094 0.000 2.383 121 V HA 0.167 4.287 4.120 -0.000 0.000 0.261 121 V C -0.581 175.416 176.094 -0.161 0.000 0.987 121 V CA -0.278 61.964 62.300 -0.095 0.000 0.853 121 V CB 1.043 32.829 31.823 -0.061 0.000 1.095 121 V HN 0.645 nan 8.190 nan 0.000 0.461 122 V N 3.653 123.426 119.914 -0.235 0.000 2.372 122 V HA 0.353 4.473 4.120 -0.000 0.000 0.261 122 V C 0.750 176.662 176.094 -0.303 0.000 1.055 122 V CA -0.118 61.925 62.300 -0.427 0.000 0.930 122 V CB 0.992 32.467 31.823 -0.580 0.000 1.031 122 V HN 0.850 nan 8.190 nan 0.000 0.479 123 T N 1.594 115.997 114.554 -0.250 0.000 2.824 123 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 123 T C -0.014 174.589 174.700 -0.162 0.000 0.995 123 T CA -0.803 61.197 62.100 -0.167 0.000 1.009 123 T CB 1.357 70.163 68.868 -0.104 0.000 0.955 123 T HN 0.546 nan 8.240 nan 0.000 0.452 124 N N 4.232 122.856 118.700 -0.128 0.000 2.447 124 N HA 0.039 4.778 4.740 -0.000 0.000 0.263 124 N C -1.126 174.343 175.510 -0.068 0.000 1.226 124 N CA -1.268 51.722 53.050 -0.100 0.000 0.906 124 N CB 0.859 39.301 38.487 -0.076 0.000 1.060 124 N HN 0.432 nan 8.380 nan 0.000 0.468 125 P HA -0.133 nan 4.420 nan 0.000 0.207 125 P C -0.480 176.807 177.300 -0.022 0.000 0.938 125 P CA 1.514 64.597 63.100 -0.029 0.000 0.948 125 P CB 0.225 31.915 31.700 -0.018 0.000 0.643 126 K N -0.788 119.602 120.400 -0.017 0.000 3.350 126 K HA 0.245 4.565 4.320 -0.000 0.000 0.167 126 K C -0.826 175.766 176.600 -0.013 0.000 1.058 126 K CA -0.212 56.068 56.287 -0.012 0.000 0.783 126 K CB 0.802 33.299 32.500 -0.005 0.000 0.872 126 K HN 0.056 nan 8.250 nan 0.000 0.561 127 E N 0.000 120.188 120.200 -0.020 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 127 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440