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 1vwc_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.528 177.584 -0.093 0.000 1.274 13 A CA 0.000 52.089 52.037 0.086 0.000 0.836 13 A CB 0.000 19.104 19.000 0.173 0.000 0.831 14 E N -1.233 118.829 120.200 -0.229 0.000 3.805 14 E HA -0.530 nan 4.350 nan 0.000 0.265 14 E C 1.116 177.597 176.600 -0.198 0.000 1.259 14 E CA 3.281 59.529 56.400 -0.253 0.000 1.978 14 E CB -0.441 29.253 29.700 -0.010 0.000 1.780 14 E HN 0.547 8.733 8.360 -0.290 0.000 0.278 15 A N -0.227 122.540 122.820 -0.088 0.000 1.908 15 A HA -0.236 nan 4.320 nan 0.000 0.218 15 A C 1.285 178.823 177.584 -0.077 0.000 1.181 15 A CA 2.117 54.115 52.037 -0.066 0.000 0.627 15 A CB -0.506 18.482 19.000 -0.020 0.000 0.818 15 A HN 0.002 8.127 8.150 -0.041 0.000 0.445 16 G N -2.968 105.793 108.800 -0.066 0.000 2.442 16 G HA2 -0.244 nan 3.960 nan 0.000 0.219 16 G HA3 -0.244 nan 3.960 nan 0.000 0.219 16 G C 1.324 176.104 174.900 -0.201 0.000 1.141 16 G CA 1.281 46.367 45.100 -0.024 0.000 0.763 16 G HN -0.328 7.879 8.290 -0.036 0.062 0.554 17 I N 0.447 120.736 120.570 -0.467 0.000 2.406 17 I HA -0.252 nan 4.170 nan 0.000 0.249 17 I C 0.038 176.136 176.117 -0.033 0.000 1.122 17 I CA 2.293 63.353 61.300 -0.400 0.000 1.431 17 I CB 0.344 37.950 38.000 -0.656 0.000 1.087 17 I HN -0.574 7.218 8.210 -0.428 0.161 0.424 18 T N 1.766 116.247 114.554 -0.123 0.000 2.867 18 T HA -0.197 nan 4.350 nan 0.000 0.297 18 T C -0.316 174.326 174.700 -0.097 0.000 0.989 18 T CA 2.923 64.968 62.100 -0.092 0.000 1.159 18 T CB -0.546 68.259 68.868 -0.105 0.000 0.928 18 T HN -0.506 7.625 8.240 -0.182 0.000 0.538 19 G N 7.206 115.929 108.800 -0.128 0.000 2.302 19 G HA2 -0.122 nan 3.960 nan 0.000 0.276 19 G HA3 -0.122 nan 3.960 nan 0.000 0.276 19 G C -2.987 171.682 174.900 -0.385 0.000 1.316 19 G CA -0.016 44.925 45.100 -0.266 0.000 0.988 19 G HN 0.035 8.269 8.290 -0.093 0.000 0.479 20 T N 2.526 116.725 114.554 -0.592 0.000 2.794 20 T HA 0.689 nan 4.350 nan 0.000 0.280 20 T C -0.491 173.546 174.700 -1.104 0.000 0.987 20 T CA -0.150 61.519 62.100 -0.718 0.000 0.993 20 T CB 1.059 69.598 68.868 -0.548 0.000 0.939 20 T HN 0.135 8.057 8.240 -0.529 0.000 0.449 21 W N 5.319 125.985 121.300 -1.056 0.000 2.761 21 W HA 0.413 nan 4.660 nan 0.000 0.340 21 W C -1.416 174.631 176.519 -0.788 0.000 1.072 21 W CA -1.511 55.293 57.345 -0.902 0.000 1.215 21 W CB 3.905 32.567 29.460 -1.330 0.000 1.420 21 W HN 0.706 8.313 8.180 -0.956 0.000 0.519 22 Y N -0.745 119.705 120.300 0.251 0.000 2.442 22 Y HA 0.354 nan 4.550 nan 0.000 0.344 22 Y C -1.474 174.625 175.900 0.332 0.000 0.976 22 Y CA -1.441 56.799 58.100 0.232 0.000 1.040 22 Y CB 3.141 41.651 38.460 0.084 0.000 1.228 22 Y HN 0.723 9.248 8.280 0.409 0.000 0.451 23 N N 1.166 120.085 118.700 0.365 0.000 2.604 23 N HA 0.472 nan 4.740 nan 0.000 0.297 23 N C 1.675 177.247 175.510 0.103 0.000 1.266 23 N CA -2.014 51.073 53.050 0.061 0.000 0.961 23 N CB 0.987 39.343 38.487 -0.218 0.000 1.166 23 N HN -0.211 8.401 8.380 0.387 0.000 0.601 24 Q N -1.608 118.222 119.800 0.049 0.000 2.226 24 Q HA -0.162 nan 4.340 nan 0.000 0.204 24 Q C 1.147 177.187 176.000 0.067 0.000 0.975 24 Q CA 2.709 58.548 55.803 0.060 0.000 0.866 24 Q CB -0.235 28.534 28.738 0.052 0.000 0.915 24 Q HN 0.497 8.765 8.270 -0.003 0.000 0.440 25 L N -4.492 116.780 121.223 0.082 0.000 2.628 25 L HA 0.097 nan 4.340 nan 0.000 0.229 25 L C 0.611 177.539 176.870 0.097 0.000 1.137 25 L CA -0.286 54.604 54.840 0.083 0.000 0.909 25 L CB 0.278 42.390 42.059 0.088 0.000 1.137 25 L HN -0.580 7.889 8.230 0.090 -0.185 0.470 26 G N -1.859 107.012 108.800 0.118 0.000 2.176 26 G HA2 -0.354 nan 3.960 nan 0.000 0.232 26 G HA3 -0.354 nan 3.960 nan 0.000 0.232 26 G C -0.256 174.742 174.900 0.162 0.000 0.986 26 G CA 0.074 45.249 45.100 0.124 0.000 0.643 26 G HN -0.577 7.789 8.290 0.126 0.000 0.522 27 S N 2.181 118.000 115.700 0.199 0.000 2.610 27 S HA 0.632 nan 4.470 nan 0.000 0.273 27 S C -0.989 173.693 174.600 0.136 0.000 1.274 27 S CA 0.142 58.453 58.200 0.186 0.000 1.023 27 S CB 1.296 64.681 63.200 0.307 0.000 0.962 27 S HN -0.371 8.357 8.310 0.207 -0.293 0.523 28 T N 3.919 118.438 114.554 -0.059 0.000 2.881 28 T HA 0.794 nan 4.350 nan 0.000 0.290 28 T C -1.929 172.563 174.700 -0.347 0.000 1.000 28 T CA -0.309 61.679 62.100 -0.187 0.000 0.978 28 T CB 2.054 70.842 68.868 -0.132 0.000 0.997 28 T HN 0.598 8.771 8.240 -0.113 0.000 0.443 29 F N 2.098 121.731 119.950 -0.528 0.000 2.577 29 F HA 1.111 nan 4.527 nan 0.000 0.318 29 F C -2.731 172.860 175.800 -0.348 0.000 1.065 29 F CA -3.068 54.632 58.000 -0.501 0.000 0.929 29 F CB 3.091 41.709 39.000 -0.638 0.000 1.237 29 F HN 0.085 8.019 8.300 -0.609 0.000 0.468 30 I N 0.191 120.713 120.570 -0.081 0.000 2.406 30 I HA 0.666 nan 4.170 nan 0.000 0.290 30 I C -2.144 173.957 176.117 -0.026 0.000 0.999 30 I CA -0.939 60.285 61.300 -0.127 0.000 1.124 30 I CB 1.700 39.625 38.000 -0.125 0.000 1.289 30 I HN 0.487 8.701 8.210 0.007 0.000 0.441 31 V N 8.375 128.267 119.914 -0.036 0.000 2.841 31 V HA 0.649 nan 4.120 nan 0.000 0.310 31 V C -2.141 173.910 176.094 -0.072 0.000 1.090 31 V CA -1.727 60.545 62.300 -0.047 0.000 0.930 31 V CB 4.581 36.381 31.823 -0.037 0.000 1.014 31 V HN 0.381 8.525 8.190 -0.076 0.000 0.425 32 T N 9.786 124.297 114.554 -0.073 0.000 2.758 32 T HA 0.581 nan 4.350 nan 0.000 0.285 32 T C -1.594 173.062 174.700 -0.074 0.000 0.981 32 T CA -1.290 60.768 62.100 -0.070 0.000 0.965 32 T CB 1.107 69.948 68.868 -0.045 0.000 0.927 32 T HN 0.617 8.817 8.240 -0.067 0.000 0.448 33 A N 7.795 130.543 122.820 -0.119 0.000 2.279 33 A HA 0.556 nan 4.320 nan 0.000 0.306 33 A C -0.895 176.702 177.584 0.022 0.000 1.300 33 A CA -1.444 50.508 52.037 -0.143 0.000 0.925 33 A CB 0.594 19.300 19.000 -0.490 0.000 1.152 33 A HN 0.383 8.453 8.150 -0.134 0.000 0.544 34 G N 1.113 110.003 108.800 0.150 0.000 2.477 34 G HA2 0.165 nan 3.960 nan 0.000 0.304 34 G HA3 0.165 nan 3.960 nan 0.000 0.304 34 G C 0.022 175.033 174.900 0.184 0.000 1.175 34 G CA -1.191 43.985 45.100 0.127 0.000 0.907 34 G HN 0.524 8.818 8.290 0.196 0.113 0.509 35 A N -0.464 122.417 122.820 0.101 0.000 1.940 35 A HA -0.193 nan 4.320 nan 0.000 0.219 35 A C 0.021 177.632 177.584 0.044 0.000 1.176 35 A CA 2.560 54.647 52.037 0.084 0.000 0.631 35 A CB -0.375 18.651 19.000 0.044 0.000 0.814 35 A HN 0.307 8.498 8.150 0.069 0.000 0.446 36 D N -2.465 117.941 120.400 0.009 0.000 3.071 36 D HA 0.098 nan 4.640 nan 0.000 0.259 36 D C 0.242 176.463 176.300 -0.132 0.000 1.331 36 D CA -0.556 53.412 54.000 -0.053 0.000 0.861 36 D CB -0.891 39.891 40.800 -0.031 0.000 1.059 36 D HN -0.415 7.971 8.370 0.026 0.000 0.486 37 G N -1.231 107.401 108.800 -0.281 0.000 2.176 37 G HA2 -0.428 nan 3.960 nan 0.000 0.253 37 G HA3 -0.428 nan 3.960 nan 0.000 0.253 37 G C -1.639 173.168 174.900 -0.155 0.000 0.979 37 G CA 0.260 45.017 45.100 -0.570 0.000 0.641 37 G HN -0.429 7.667 8.290 -0.213 0.066 0.530 38 A N -0.891 121.975 122.820 0.075 0.000 2.340 38 A HA 0.647 nan 4.320 nan 0.000 0.268 38 A C -1.873 175.844 177.584 0.221 0.000 1.100 38 A CA -0.571 51.542 52.037 0.126 0.000 0.803 38 A CB 1.225 20.268 19.000 0.071 0.000 1.043 38 A HN -0.615 7.535 8.150 0.075 0.046 0.488 39 L N 2.669 123.976 121.223 0.140 0.000 2.376 39 L HA 0.629 nan 4.340 nan 0.000 0.275 39 L C -1.588 175.283 176.870 0.002 0.000 0.987 39 L CA -0.643 54.233 54.840 0.061 0.000 0.828 39 L CB 2.972 45.078 42.059 0.078 0.000 1.249 39 L HN -0.163 8.132 8.230 0.110 0.000 0.409 40 T N 1.949 116.485 114.554 -0.031 0.000 2.903 40 T HA 0.802 nan 4.350 nan 0.000 0.299 40 T C -1.500 173.162 174.700 -0.063 0.000 1.093 40 T CA -2.220 59.857 62.100 -0.038 0.000 1.002 40 T CB 3.664 72.523 68.868 -0.014 0.000 1.127 40 T HN 0.401 8.619 8.240 -0.037 0.000 0.488 41 G N 0.695 109.459 108.800 -0.061 0.000 2.452 41 G HA2 0.411 nan 3.960 nan 0.000 0.224 41 G HA3 0.411 nan 3.960 nan 0.000 0.224 41 G C -2.670 172.213 174.900 -0.029 0.000 1.208 41 G CA 1.179 46.249 45.100 -0.050 0.000 0.946 41 G HN -0.161 8.098 8.290 -0.053 0.000 0.481 42 T N -2.239 112.311 114.554 -0.008 0.000 2.912 42 T HA 0.794 nan 4.350 nan 0.000 0.299 42 T C -2.553 172.205 174.700 0.096 0.000 1.052 42 T CA -1.722 60.406 62.100 0.047 0.000 0.996 42 T CB 3.325 72.215 68.868 0.036 0.000 1.070 42 T HN 0.069 8.301 8.240 -0.013 0.000 0.465 43 Y N 2.327 122.658 120.300 0.052 0.000 2.352 43 Y HA 0.519 nan 4.550 nan 0.000 0.339 43 Y C -2.756 173.293 175.900 0.248 0.000 0.992 43 Y CA -1.910 56.262 58.100 0.120 0.000 1.100 43 Y CB 3.330 41.825 38.460 0.058 0.000 1.192 43 Y HN 0.780 9.234 8.280 0.291 0.000 0.458 44 E N 6.441 126.714 120.200 0.120 0.000 2.182 44 E HA 0.477 nan 4.350 nan 0.000 0.258 44 E C 0.113 176.857 176.600 0.241 0.000 0.879 44 E CA -2.472 54.058 56.400 0.217 0.000 0.754 44 E CB 2.383 32.131 29.700 0.081 0.000 1.162 44 E HN 0.886 9.123 8.360 -0.205 0.000 0.419 45 S N 7.329 123.295 115.700 0.443 0.000 2.481 45 S HA -0.117 nan 4.470 nan 0.000 0.231 45 S C -0.307 174.427 174.600 0.224 0.000 0.996 45 S CA 1.568 60.006 58.200 0.398 0.000 0.942 45 S CB 0.458 63.892 63.200 0.390 0.000 0.768 45 S HN 0.367 9.008 8.310 0.551 0.000 0.520 46 A N -0.716 122.208 122.820 0.173 0.000 2.402 46 A HA 0.328 nan 4.320 nan 0.000 0.291 46 A C 0.212 177.848 177.584 0.087 0.000 1.051 46 A CA -0.766 51.339 52.037 0.113 0.000 0.716 46 A CB 1.876 20.927 19.000 0.085 0.000 1.223 46 A HN -0.684 7.558 8.150 0.192 0.023 0.425 47 V N 2.061 122.025 119.914 0.083 0.000 2.453 47 V HA -0.498 nan 4.120 nan 0.000 0.252 47 V C 0.547 176.666 176.094 0.043 0.000 1.068 47 V CA 2.897 65.240 62.300 0.071 0.000 1.070 47 V CB -0.739 31.141 31.823 0.096 0.000 0.664 47 V HN 0.172 8.418 8.190 0.094 0.000 0.461 48 G N -2.138 106.682 108.800 0.033 0.000 2.604 48 G HA2 -0.223 nan 3.960 nan 0.000 0.216 48 G HA3 -0.223 nan 3.960 nan 0.000 0.216 48 G C -0.779 174.120 174.900 -0.000 0.000 1.265 48 G CA 0.523 45.631 45.100 0.013 0.000 0.804 48 G HN 0.102 8.386 8.290 0.040 0.030 0.579 49 N N 0.715 119.411 118.700 -0.006 0.000 2.479 49 N HA 0.071 nan 4.740 nan 0.000 0.285 49 N C 0.593 176.064 175.510 -0.064 0.000 1.075 49 N CA -2.210 50.812 53.050 -0.046 0.000 0.967 49 N CB 1.130 39.575 38.487 -0.070 0.000 1.137 49 N HN -0.718 7.669 8.380 0.012 0.000 0.472 50 A N 1.629 124.393 122.820 -0.094 0.000 2.186 50 A HA -0.230 nan 4.320 nan 0.000 0.219 50 A C 0.089 177.570 177.584 -0.172 0.000 1.159 50 A CA 2.338 54.314 52.037 -0.102 0.000 0.680 50 A CB -0.274 18.675 19.000 -0.085 0.000 0.787 50 A HN 0.382 8.479 8.150 -0.088 0.000 0.467 51 E N -3.293 116.725 120.200 -0.304 0.000 3.832 51 E HA 0.147 nan 4.350 nan 0.000 0.250 51 E C -0.931 175.542 176.600 -0.212 0.000 1.215 51 E CA -0.620 55.604 56.400 -0.295 0.000 1.179 51 E CB 0.405 29.900 29.700 -0.343 0.000 1.270 51 E HN -0.415 7.713 8.360 -0.387 0.000 0.405 52 S N -0.204 115.458 115.700 -0.064 0.000 2.710 52 S HA -0.019 nan 4.470 nan 0.000 0.224 52 S C 0.211 174.907 174.600 0.160 0.000 0.948 52 S CA 0.291 58.578 58.200 0.145 0.000 0.949 52 S CB 0.408 63.718 63.200 0.184 0.000 0.778 52 S HN 0.189 8.354 8.310 -0.062 0.108 0.498 53 R N 1.069 121.507 120.500 -0.104 0.000 2.221 53 R HA 0.230 nan 4.340 nan 0.000 0.327 53 R C -0.890 175.252 176.300 -0.264 0.000 1.033 53 R CA 0.102 56.170 56.100 -0.053 0.000 0.887 53 R CB 0.701 30.973 30.300 -0.046 0.000 1.057 53 R HN -0.534 7.535 8.270 -0.177 0.095 0.455 54 Y N 2.612 123.010 120.300 0.163 0.000 2.512 54 Y HA 0.076 nan 4.550 nan 0.000 0.348 54 Y C -1.059 174.866 175.900 0.042 0.000 0.990 54 Y CA -1.146 57.015 58.100 0.101 0.000 1.033 54 Y CB 3.614 42.120 38.460 0.078 0.000 1.259 54 Y HN 0.546 9.057 8.280 0.386 0.000 0.461 55 V N 2.738 122.731 119.914 0.132 0.000 2.673 55 V HA 0.017 nan 4.120 nan 0.000 0.303 55 V C -0.808 175.301 176.094 0.024 0.000 1.046 55 V CA 1.987 64.322 62.300 0.058 0.000 1.126 55 V CB -1.249 30.594 31.823 0.033 0.000 0.934 55 V HN 0.785 9.055 8.190 0.133 0.000 0.487 56 L N 4.628 125.849 121.223 -0.003 0.000 2.342 56 L HA 0.952 nan 4.340 nan 0.000 0.271 56 L C -1.647 175.208 176.870 -0.025 0.000 1.008 56 L CA -1.662 53.160 54.840 -0.030 0.000 0.818 56 L CB 3.187 45.167 42.059 -0.131 0.000 1.296 56 L HN 0.200 8.327 8.230 -0.005 0.100 0.427 57 T N 3.202 117.767 114.554 0.019 0.000 2.933 57 T HA 0.713 nan 4.350 nan 0.000 0.305 57 T C -1.707 173.050 174.700 0.096 0.000 1.092 57 T CA -0.585 61.534 62.100 0.033 0.000 1.008 57 T CB 3.143 72.024 68.868 0.022 0.000 1.102 57 T HN -0.042 8.231 8.240 0.055 0.000 0.469 58 G N 3.787 112.647 108.800 0.099 0.000 2.561 58 G HA2 0.721 nan 3.960 nan 0.000 0.310 58 G HA3 0.721 nan 3.960 nan 0.000 0.310 58 G C -3.045 171.932 174.900 0.129 0.000 1.292 58 G CA 0.675 45.864 45.100 0.149 0.000 0.811 58 G HN 0.087 8.417 8.290 0.067 0.000 0.482 59 R N -2.956 117.638 120.500 0.156 0.000 2.740 59 R HA 0.973 nan 4.340 nan 0.000 0.273 59 R C -1.963 174.471 176.300 0.224 0.000 0.998 59 R CA -2.243 53.938 56.100 0.136 0.000 0.900 59 R CB 4.890 35.221 30.300 0.052 0.000 1.223 59 R HN 0.268 8.648 8.270 0.184 0.000 0.466 60 Y N -2.055 118.268 120.300 0.040 0.000 2.553 60 Y HA 0.690 nan 4.550 nan 0.000 0.347 60 Y C -1.638 174.286 175.900 0.040 0.000 1.019 60 Y CA -2.708 55.420 58.100 0.047 0.000 1.032 60 Y CB 2.371 40.850 38.460 0.032 0.000 1.284 60 Y HN 0.261 8.517 8.280 -0.040 0.000 0.466 61 D N 2.303 122.732 120.400 0.049 0.000 2.454 61 D HA 0.177 nan 4.640 nan 0.000 0.225 61 D C -0.908 175.434 176.300 0.070 0.000 1.081 61 D CA -1.340 52.645 54.000 -0.026 0.000 0.864 61 D CB 0.103 40.915 40.800 0.020 0.000 1.040 61 D HN 0.256 8.736 8.370 0.183 0.000 0.517 62 S N 3.413 119.101 115.700 -0.020 0.000 2.549 62 S HA 0.024 nan 4.470 nan 0.000 0.279 62 S C -1.127 173.509 174.600 0.060 0.000 1.321 62 S CA 0.525 58.783 58.200 0.097 0.000 1.054 62 S CB 0.411 63.652 63.200 0.070 0.000 0.899 62 S HN 0.120 8.294 8.310 -0.227 0.000 0.497 63 A N 5.612 128.483 122.820 0.086 0.000 2.606 63 A HA 0.313 nan 4.320 nan 0.000 0.293 63 A C -2.807 174.815 177.584 0.063 0.000 1.082 63 A CA -1.706 50.367 52.037 0.060 0.000 0.685 63 A CB 1.027 20.059 19.000 0.054 0.000 1.284 63 A HN 0.022 8.243 8.150 0.119 0.000 0.408 64 P HA 0.018 nan 4.420 nan 0.000 0.270 64 P C -1.433 175.894 177.300 0.046 0.000 1.242 64 P CA 0.106 63.234 63.100 0.046 0.000 0.768 64 P CB 0.129 31.849 31.700 0.035 0.000 0.820 65 A N 3.244 126.094 122.820 0.050 0.000 2.318 65 A HA 0.297 nan 4.320 nan 0.000 0.324 65 A C -0.131 177.475 177.584 0.037 0.000 1.170 65 A CA -0.128 51.936 52.037 0.046 0.000 0.810 65 A CB 1.841 20.874 19.000 0.054 0.000 1.198 65 A HN 0.252 8.434 8.150 0.054 0.000 0.484 66 T N -0.898 113.674 114.554 0.030 0.000 3.084 66 T HA 0.085 nan 4.350 nan 0.000 0.270 66 T C -0.309 174.404 174.700 0.022 0.000 1.008 66 T CA -0.046 62.069 62.100 0.025 0.000 0.900 66 T CB -0.103 68.778 68.868 0.022 0.000 1.084 66 T HN 0.669 8.927 8.240 0.029 0.000 0.538 67 D N -1.810 118.603 120.400 0.022 0.000 2.651 67 D HA 0.145 nan 4.640 nan 0.000 0.280 67 D C 0.672 176.982 176.300 0.017 0.000 1.496 67 D CA -0.503 53.508 54.000 0.018 0.000 0.792 67 D CB 0.360 41.170 40.800 0.018 0.000 1.144 67 D HN 0.123 8.508 8.370 0.026 0.000 0.470 68 G N 0.052 108.863 108.800 0.018 0.000 2.198 68 G HA2 -0.325 nan 3.960 nan 0.000 0.260 68 G HA3 -0.325 nan 3.960 nan 0.000 0.260 68 G C -0.648 174.258 174.900 0.011 0.000 1.025 68 G CA 0.079 45.186 45.100 0.012 0.000 0.769 68 G HN -0.252 8.050 8.290 0.021 0.000 0.507 69 S N 0.477 116.189 115.700 0.020 0.000 2.573 69 S HA -0.044 nan 4.470 nan 0.000 0.277 69 S C 0.634 175.249 174.600 0.024 0.000 1.346 69 S CA 0.477 58.692 58.200 0.025 0.000 1.034 69 S CB 0.517 63.739 63.200 0.036 0.000 0.879 69 S HN -0.518 7.761 8.310 0.024 0.046 0.528 70 G N 1.285 110.100 108.800 0.025 0.000 2.634 70 G HA2 0.073 nan 3.960 nan 0.000 0.255 70 G HA3 0.073 nan 3.960 nan 0.000 0.255 70 G C -1.165 173.792 174.900 0.094 0.000 1.205 70 G CA -0.384 44.736 45.100 0.033 0.000 0.884 70 G HN 0.087 8.393 8.290 0.027 0.000 0.549 71 T N 3.743 118.393 114.554 0.162 0.000 2.743 71 T HA 0.181 nan 4.350 nan 0.000 0.292 71 T C -0.740 174.082 174.700 0.203 0.000 0.972 71 T CA -0.062 62.169 62.100 0.217 0.000 0.967 71 T CB 0.834 69.900 68.868 0.331 0.000 0.926 71 T HN -0.057 8.177 8.240 0.168 0.107 0.459 72 A N 7.464 130.381 122.820 0.161 0.000 2.440 72 A HA 0.680 nan 4.320 nan 0.000 0.251 72 A C -1.948 175.746 177.584 0.183 0.000 1.089 72 A CA 0.170 52.294 52.037 0.146 0.000 0.779 72 A CB 0.472 19.533 19.000 0.101 0.000 1.022 72 A HN 0.569 8.804 8.150 0.141 0.000 0.492 73 L N -2.793 118.540 121.223 0.183 0.000 2.600 73 L HA 1.001 nan 4.340 nan 0.000 0.257 73 L C -1.553 175.426 176.870 0.181 0.000 1.048 73 L CA -0.979 53.991 54.840 0.217 0.000 0.869 73 L CB 2.883 45.100 42.059 0.264 0.000 1.482 73 L HN 0.236 8.562 8.230 0.161 0.000 0.408 74 G N -3.517 105.408 108.800 0.208 0.000 2.673 74 G HA2 0.765 nan 3.960 nan 0.000 0.292 74 G HA3 0.765 nan 3.960 nan 0.000 0.292 74 G C -3.153 171.903 174.900 0.260 0.000 1.450 74 G CA 0.618 45.798 45.100 0.133 0.000 0.837 74 G HN -0.064 8.370 8.290 0.240 0.000 0.505 75 W N -2.295 119.028 121.300 0.038 0.000 3.074 75 W HA 0.792 nan 4.660 nan 0.000 0.332 75 W C -2.482 174.086 176.519 0.080 0.000 1.253 75 W CA -1.937 55.401 57.345 -0.013 0.000 1.180 75 W CB 1.671 31.020 29.460 -0.184 0.000 1.445 75 W HN 0.181 8.225 8.180 -0.225 0.000 0.573 76 T N 1.172 115.845 114.554 0.199 0.000 2.841 76 T HA 0.683 nan 4.350 nan 0.000 0.283 76 T C -1.785 172.955 174.700 0.066 0.000 1.000 76 T CA -0.411 61.739 62.100 0.083 0.000 0.977 76 T CB 1.994 70.862 68.868 -0.000 0.000 0.979 76 T HN 0.556 8.933 8.240 0.228 0.000 0.446 77 V N 3.999 123.864 119.914 -0.082 0.000 2.444 77 V HA 0.572 nan 4.120 nan 0.000 0.294 77 V C -1.761 173.926 176.094 -0.678 0.000 1.022 77 V CA -1.122 60.930 62.300 -0.412 0.000 0.850 77 V CB 2.418 33.801 31.823 -0.733 0.000 0.992 77 V HN 0.664 8.807 8.190 -0.078 0.000 0.426 78 A N 5.763 128.313 122.820 -0.449 0.000 2.328 78 A HA 0.448 nan 4.320 nan 0.000 0.284 78 A C -0.049 177.298 177.584 -0.395 0.000 1.160 78 A CA -1.531 50.282 52.037 -0.374 0.000 0.818 78 A CB 1.038 19.960 19.000 -0.130 0.000 1.087 78 A HN 0.496 8.475 8.150 -0.284 0.000 0.504 79 W N 4.982 126.236 121.300 -0.077 0.000 1.496 79 W HA -0.041 nan 4.660 nan 0.000 0.422 79 W C -1.495 175.106 176.519 0.137 0.000 0.638 79 W CA -1.366 55.873 57.345 -0.178 0.000 2.105 79 W CB -0.605 28.695 29.460 -0.268 0.000 1.639 79 W HN 0.675 8.819 8.180 -0.060 0.000 0.304 80 K N 1.051 121.716 120.400 0.441 0.000 2.513 80 K HA 0.557 nan 4.320 nan 0.000 0.251 80 K C -2.188 174.619 176.600 0.345 0.000 0.939 80 K CA -0.769 55.743 56.287 0.375 0.000 0.793 80 K CB 2.691 35.299 32.500 0.180 0.000 1.241 80 K HN -0.370 8.039 8.250 0.384 0.072 0.431 81 N N 3.862 122.699 118.700 0.228 0.000 3.587 81 N HA 0.347 nan 4.740 nan 0.000 0.339 81 N C 0.608 176.148 175.510 0.050 0.000 1.636 81 N CA -0.652 52.436 53.050 0.063 0.000 0.788 81 N CB 0.936 39.322 38.487 -0.169 0.000 2.205 81 N HN 0.452 8.982 8.380 0.250 0.000 0.600 82 N N -0.876 117.827 118.700 0.005 0.000 2.515 82 N HA 0.038 nan 4.740 nan 0.000 0.185 82 N C 0.308 175.560 175.510 -0.430 0.000 1.109 82 N CA 1.715 54.637 53.050 -0.213 0.000 0.903 82 N CB 0.340 38.605 38.487 -0.371 0.000 0.969 82 N HN 0.022 8.663 8.380 0.051 -0.231 0.450 83 Y N -3.163 117.143 120.300 0.010 0.000 2.430 83 Y HA 0.102 nan 4.550 nan 0.000 0.254 83 Y C -0.636 175.309 175.900 0.075 0.000 1.088 83 Y CA 0.699 58.818 58.100 0.031 0.000 1.267 83 Y CB 1.867 40.335 38.460 0.014 0.000 1.204 83 Y HN -0.220 8.486 8.280 0.242 -0.280 0.515 84 R N -2.048 118.598 120.500 0.243 0.000 2.604 84 R HA 0.208 nan 4.340 nan 0.000 0.270 84 R C -2.658 173.805 176.300 0.271 0.000 1.052 84 R CA -0.553 55.703 56.100 0.260 0.000 0.902 84 R CB 4.004 34.506 30.300 0.337 0.000 1.233 84 R HN -0.541 7.966 8.270 0.217 -0.107 0.455 85 N N 2.156 121.004 118.700 0.247 0.000 2.609 85 N HA 0.313 nan 4.740 nan 0.000 0.268 85 N C -0.214 175.518 175.510 0.370 0.000 1.106 85 N CA -0.201 53.010 53.050 0.268 0.000 0.823 85 N CB 0.878 39.474 38.487 0.181 0.000 1.263 85 N HN 0.437 8.949 8.380 0.220 0.000 0.533 86 A N 4.650 127.663 122.820 0.322 0.000 2.238 86 A HA 0.015 nan 4.320 nan 0.000 0.208 86 A C -0.205 177.567 177.584 0.313 0.000 1.177 86 A CA 0.414 52.595 52.037 0.240 0.000 0.804 86 A CB 0.043 19.110 19.000 0.113 0.000 0.823 86 A HN 0.670 9.016 8.150 0.327 0.000 0.482 87 H N -2.311 116.810 119.070 0.085 0.000 2.692 87 H HA -0.435 nan 4.556 nan 0.000 0.316 87 H C -1.750 173.612 175.328 0.056 0.000 1.176 87 H CA 0.425 56.508 56.048 0.059 0.000 1.142 87 H CB -3.287 26.495 29.762 0.033 0.000 1.475 87 H HN -0.392 8.243 8.280 0.362 -0.137 0.423 88 S N -5.381 110.440 115.700 0.202 0.000 2.587 88 S HA 0.838 nan 4.470 nan 0.000 0.269 88 S C -2.716 172.024 174.600 0.233 0.000 1.154 88 S CA -1.058 57.255 58.200 0.188 0.000 0.824 88 S CB 4.054 67.349 63.200 0.158 0.000 1.118 88 S HN -0.417 8.022 8.310 0.215 0.000 0.462 89 A N -1.380 121.527 122.820 0.146 0.000 2.520 89 A HA 0.751 nan 4.320 nan 0.000 0.298 89 A C -2.472 175.096 177.584 -0.027 0.000 1.051 89 A CA -0.378 51.635 52.037 -0.040 0.000 0.690 89 A CB 3.588 22.540 19.000 -0.080 0.000 1.281 89 A HN 0.299 8.519 8.150 0.116 0.000 0.402 90 T N 3.701 118.158 114.554 -0.162 0.000 2.823 90 T HA 0.755 nan 4.350 nan 0.000 0.279 90 T C -1.024 173.438 174.700 -0.398 0.000 0.998 90 T CA -1.092 60.808 62.100 -0.334 0.000 0.994 90 T CB 1.992 70.474 68.868 -0.643 0.000 0.960 90 T HN 0.487 8.498 8.240 -0.381 0.000 0.448 91 T N 1.027 115.361 114.554 -0.366 0.000 2.797 91 T HA 0.757 nan 4.350 nan 0.000 0.279 91 T C -1.175 173.322 174.700 -0.338 0.000 0.991 91 T CA -2.553 59.396 62.100 -0.251 0.000 0.979 91 T CB 1.520 70.308 68.868 -0.132 0.000 0.943 91 T HN 0.414 8.468 8.240 -0.311 0.000 0.444 92 W N 3.236 124.194 121.300 -0.571 0.000 2.529 92 W HA 0.590 nan 4.660 nan 0.000 0.321 92 W C -1.482 174.727 176.519 -0.517 0.000 1.047 92 W CA -1.553 55.429 57.345 -0.605 0.000 1.216 92 W CB 2.639 31.349 29.460 -1.250 0.000 1.357 92 W HN 0.734 8.774 8.180 -0.233 0.000 0.489 93 S N 2.158 117.825 115.700 -0.055 0.000 2.502 93 S HA 0.799 nan 4.470 nan 0.000 0.304 93 S C -1.213 173.415 174.600 0.047 0.000 1.097 93 S CA -1.359 56.831 58.200 -0.018 0.000 1.045 93 S CB 1.393 64.586 63.200 -0.011 0.000 1.019 93 S HN 0.590 8.902 8.310 0.002 0.000 0.481 94 G N 3.610 112.460 108.800 0.083 0.000 2.450 94 G HA2 0.534 nan 3.960 nan 0.000 0.273 94 G HA3 0.534 nan 3.960 nan 0.000 0.273 94 G C -3.517 171.469 174.900 0.143 0.000 1.221 94 G CA 0.955 46.130 45.100 0.124 0.000 0.900 94 G HN 0.484 8.825 8.290 0.085 0.000 0.483 95 Q N -3.051 116.843 119.800 0.158 0.000 2.340 95 Q HA 0.700 nan 4.340 nan 0.000 0.276 95 Q C -2.390 173.715 176.000 0.174 0.000 1.048 95 Q CA -2.061 53.838 55.803 0.160 0.000 0.832 95 Q CB 4.380 33.185 28.738 0.113 0.000 1.373 95 Q HN 0.223 8.592 8.270 0.166 0.000 0.409 96 Y N 3.058 123.389 120.300 0.052 0.000 2.316 96 Y HA 0.383 nan 4.550 nan 0.000 0.331 96 Y C -2.279 173.657 175.900 0.059 0.000 1.083 96 Y CA -0.620 57.490 58.100 0.017 0.000 1.206 96 Y CB 1.106 39.548 38.460 -0.029 0.000 1.195 96 Y HN 0.269 8.723 8.280 0.291 0.000 0.497 97 V N 9.067 128.620 119.914 -0.602 0.000 2.487 97 V HA 0.384 nan 4.120 nan 0.000 0.298 97 V C -1.069 174.586 176.094 -0.732 0.000 1.028 97 V CA -0.987 60.993 62.300 -0.532 0.000 0.860 97 V CB 2.484 34.200 31.823 -0.178 0.000 0.991 97 V HN 0.506 8.452 8.190 -0.406 0.000 0.427 98 G N 2.734 111.160 108.800 -0.625 0.000 2.531 98 G HA2 0.542 nan 3.960 nan 0.000 0.281 98 G HA3 0.542 nan 3.960 nan 0.000 0.281 98 G C -0.942 173.922 174.900 -0.060 0.000 1.382 98 G CA -1.326 43.609 45.100 -0.276 0.000 1.045 98 G HN 0.243 8.273 8.290 -0.435 0.000 0.533 99 G N -1.622 107.196 108.800 0.031 0.000 2.352 99 G HA2 -0.219 nan 3.960 nan 0.000 0.324 99 G HA3 -0.219 nan 3.960 nan 0.000 0.324 99 G C 0.424 175.349 174.900 0.041 0.000 1.249 99 G CA -0.699 44.419 45.100 0.030 0.000 1.053 99 G HN -0.160 8.180 8.290 0.084 0.000 0.492 100 A N 2.255 125.092 122.820 0.029 0.000 1.902 100 A HA -0.134 nan 4.320 nan 0.000 0.217 100 A C 0.462 178.065 177.584 0.033 0.000 1.181 100 A CA 1.980 54.032 52.037 0.025 0.000 0.623 100 A CB -0.033 18.978 19.000 0.018 0.000 0.818 100 A HN 0.353 8.517 8.150 0.023 0.000 0.443 101 E N -0.954 119.271 120.200 0.041 0.000 2.969 101 E HA 0.171 nan 4.350 nan 0.000 0.213 101 E C -1.403 175.251 176.600 0.089 0.000 1.107 101 E CA -2.321 54.117 56.400 0.062 0.000 1.007 101 E CB -0.700 29.032 29.700 0.054 0.000 1.326 101 E HN -0.036 8.344 8.360 0.034 0.000 0.432 102 A N 3.418 126.313 122.820 0.124 0.000 2.520 102 A HA 0.032 nan 4.320 nan 0.000 0.245 102 A C -1.250 176.549 177.584 0.358 0.000 1.072 102 A CA 0.850 53.010 52.037 0.204 0.000 0.761 102 A CB 0.379 19.579 19.000 0.333 0.000 1.004 102 A HN 0.254 8.467 8.150 0.105 0.000 0.499 103 R N -0.298 120.374 120.500 0.288 0.000 2.799 103 R HA 0.825 nan 4.340 nan 0.000 0.270 103 R C -2.381 174.033 176.300 0.190 0.000 1.010 103 R CA -2.236 54.076 56.100 0.354 0.000 0.916 103 R CB 3.352 33.799 30.300 0.245 0.000 1.228 103 R HN 0.179 8.512 8.270 0.105 0.000 0.469 104 I N 0.165 120.845 120.570 0.183 0.000 2.410 104 I HA 0.380 nan 4.170 nan 0.000 0.286 104 I C -1.948 174.358 176.117 0.315 0.000 1.009 104 I CA -1.156 60.245 61.300 0.169 0.000 1.111 104 I CB 1.914 39.920 38.000 0.010 0.000 1.262 104 I HN 0.235 8.629 8.210 0.307 0.000 0.443 105 N N 8.712 127.558 118.700 0.243 0.000 2.421 105 N HA 0.608 nan 4.740 nan 0.000 0.285 105 N C -1.540 174.127 175.510 0.263 0.000 1.027 105 N CA -0.238 52.957 53.050 0.241 0.000 0.918 105 N CB 2.014 40.593 38.487 0.153 0.000 1.152 105 N HN 0.116 8.609 8.380 0.189 0.000 0.485 106 T N -0.440 114.308 114.554 0.324 0.000 2.906 106 T HA 0.723 nan 4.350 nan 0.000 0.295 106 T C -1.152 173.701 174.700 0.255 0.000 1.075 106 T CA -2.224 60.068 62.100 0.320 0.000 1.005 106 T CB 3.039 72.216 68.868 0.514 0.000 1.136 106 T HN 0.626 9.071 8.240 0.343 0.000 0.498 107 Q N 1.089 120.977 119.800 0.146 0.000 2.345 107 Q HA 0.869 nan 4.340 nan 0.000 0.268 107 Q C -1.324 174.673 176.000 -0.004 0.000 1.054 107 Q CA -1.415 54.397 55.803 0.015 0.000 0.835 107 Q CB 4.114 32.823 28.738 -0.048 0.000 1.339 107 Q HN 0.296 8.638 8.270 0.119 0.000 0.447 108 W N -2.192 119.023 121.300 -0.142 0.000 2.962 108 W HA 0.878 nan 4.660 nan 0.000 0.341 108 W C -2.582 173.762 176.519 -0.291 0.000 1.155 108 W CA -2.340 54.783 57.345 -0.369 0.000 1.165 108 W CB 3.303 32.298 29.460 -0.775 0.000 1.435 108 W HN 0.885 8.592 8.180 -0.622 0.100 0.546 109 L N 0.334 121.591 121.223 0.056 0.000 2.376 109 L HA 0.614 nan 4.340 nan 0.000 0.275 109 L C -2.049 174.855 176.870 0.056 0.000 0.987 109 L CA -1.118 53.757 54.840 0.057 0.000 0.828 109 L CB 1.930 43.965 42.059 -0.040 0.000 1.249 109 L HN 0.433 8.620 8.230 -0.072 0.000 0.409 110 L N 6.336 127.648 121.223 0.147 0.000 2.280 110 L HA 0.653 nan 4.340 nan 0.000 0.287 110 L C -1.961 174.918 176.870 0.014 0.000 1.023 110 L CA -1.339 53.515 54.840 0.023 0.000 0.819 110 L CB 2.456 44.499 42.059 -0.026 0.000 1.212 110 L HN 0.471 8.846 8.230 0.242 0.000 0.420 111 T N 10.440 124.993 114.554 -0.001 0.000 2.794 111 T HA 0.511 nan 4.350 nan 0.000 0.280 111 T C -0.906 173.800 174.700 0.010 0.000 0.987 111 T CA -0.822 61.275 62.100 -0.005 0.000 0.993 111 T CB 1.424 70.285 68.868 -0.011 0.000 0.939 111 T HN 0.744 8.981 8.240 -0.005 0.000 0.449 112 S N 5.691 121.388 115.700 -0.004 0.000 2.565 112 S HA 0.515 nan 4.470 nan 0.000 0.290 112 S C -0.134 174.476 174.600 0.017 0.000 1.150 112 S CA -0.487 57.721 58.200 0.014 0.000 1.058 112 S CB 1.903 65.094 63.200 -0.015 0.000 1.032 112 S HN 0.279 8.574 8.310 -0.025 0.000 0.510 113 G N 3.806 112.636 108.800 0.049 0.000 2.334 113 G HA2 -0.076 nan 3.960 nan 0.000 0.261 113 G HA3 -0.076 nan 3.960 nan 0.000 0.261 113 G C -0.380 174.540 174.900 0.034 0.000 1.257 113 G CA 0.203 45.331 45.100 0.046 0.000 0.935 113 G HN -0.080 8.260 8.290 0.083 0.000 0.480 114 T N -0.823 113.741 114.554 0.016 0.000 2.926 114 T HA 0.275 nan 4.350 nan 0.000 0.289 114 T C 0.129 174.840 174.700 0.019 0.000 1.054 114 T CA -2.225 59.879 62.100 0.006 0.000 1.015 114 T CB 1.713 70.569 68.868 -0.021 0.000 1.167 114 T HN -0.284 7.964 8.240 0.014 0.000 0.526 115 T N -1.806 112.760 114.554 0.021 0.000 2.748 115 T HA 0.063 nan 4.350 nan 0.000 0.304 115 T C 1.522 176.244 174.700 0.037 0.000 1.041 115 T CA -0.662 61.456 62.100 0.029 0.000 1.033 115 T CB 0.983 69.869 68.868 0.030 0.000 0.995 115 T HN -0.073 8.176 8.240 0.014 0.000 0.536 116 E N 0.910 121.135 120.200 0.042 0.000 2.204 116 E HA -0.164 nan 4.350 nan 0.000 0.194 116 E C 2.378 179.028 176.600 0.083 0.000 0.989 116 E CA 2.415 58.848 56.400 0.054 0.000 0.824 116 E CB -0.588 29.138 29.700 0.044 0.000 0.756 116 E HN 0.555 8.937 8.360 0.037 0.000 0.477 117 A N -0.162 122.708 122.820 0.083 0.000 1.978 117 A HA -0.170 nan 4.320 nan 0.000 0.220 117 A C 0.788 178.489 177.584 0.196 0.000 1.170 117 A CA 2.581 54.689 52.037 0.119 0.000 0.636 117 A CB -0.483 18.571 19.000 0.090 0.000 0.810 117 A HN 0.203 8.391 8.150 0.063 0.000 0.448 118 N N -3.923 114.848 118.700 0.118 0.000 2.230 118 N HA 0.132 nan 4.740 nan 0.000 0.202 118 N C 0.768 176.259 175.510 -0.032 0.000 1.119 118 N CA -0.410 52.670 53.050 0.049 0.000 0.851 118 N CB 0.418 38.895 38.487 -0.017 0.000 0.990 118 N HN -0.587 7.696 8.380 0.077 0.144 0.497 119 A N 1.504 124.371 122.820 0.078 0.000 1.978 119 A HA -0.168 nan 4.320 nan 0.000 0.220 119 A C 1.329 178.935 177.584 0.037 0.000 1.170 119 A CA 3.411 55.476 52.037 0.047 0.000 0.636 119 A CB -0.778 18.273 19.000 0.085 0.000 0.810 119 A HN -0.382 7.670 8.150 0.136 0.180 0.448 120 W N -4.452 116.847 121.300 -0.002 0.000 2.525 120 W HA -0.160 nan 4.660 nan 0.000 0.259 120 W C 0.391 176.907 176.519 -0.005 0.000 1.253 120 W CA 0.882 58.225 57.345 -0.004 0.000 1.262 120 W CB -0.752 28.705 29.460 -0.005 0.000 1.122 120 W HN -0.127 8.300 8.180 0.446 0.021 0.607 121 K N -0.660 119.172 120.400 -0.947 0.000 2.576 121 K HA 0.221 nan 4.320 nan 0.000 0.209 121 K C 0.771 177.131 176.600 -0.400 0.000 1.049 121 K CA -0.271 55.488 56.287 -0.881 0.000 1.140 121 K CB -0.199 31.530 32.500 -1.286 0.000 0.871 121 K HN -0.553 7.126 8.250 -0.869 0.050 0.479 122 S N -0.490 115.069 115.700 -0.235 0.000 2.470 122 S HA -0.063 nan 4.470 nan 0.000 0.225 122 S C -0.758 173.787 174.600 -0.090 0.000 1.006 122 S CA 2.166 60.287 58.200 -0.133 0.000 0.934 122 S CB 1.077 64.232 63.200 -0.075 0.000 0.778 122 S HN -0.234 7.892 8.310 -0.200 0.064 0.517 123 T N 3.537 118.041 114.554 -0.084 0.000 2.809 123 T HA 0.424 nan 4.350 nan 0.000 0.284 123 T C -0.880 173.795 174.700 -0.041 0.000 0.992 123 T CA -0.174 61.900 62.100 -0.044 0.000 0.957 123 T CB 1.462 70.311 68.868 -0.032 0.000 0.942 123 T HN -0.554 7.620 8.240 -0.109 0.000 0.439 124 L N 7.768 128.994 121.223 0.006 0.000 2.379 124 L HA 0.416 nan 4.340 nan 0.000 0.269 124 L C -1.204 175.659 176.870 -0.012 0.000 1.084 124 L CA -0.706 54.151 54.840 0.029 0.000 0.802 124 L CB 1.878 44.020 42.059 0.139 0.000 1.175 124 L HN 0.482 8.729 8.230 0.028 0.000 0.448 125 V N 0.756 120.540 119.914 -0.216 0.000 2.680 125 V HA 0.622 nan 4.120 nan 0.000 0.309 125 V C -1.294 174.219 176.094 -0.969 0.000 1.052 125 V CA -1.939 60.062 62.300 -0.498 0.000 0.908 125 V CB 2.774 34.428 31.823 -0.282 0.000 1.001 125 V HN 0.046 8.128 8.190 -0.180 0.000 0.431 126 G N 4.641 112.430 108.800 -1.684 0.000 2.650 126 G HA2 0.359 nan 3.960 nan 0.000 0.310 126 G HA3 0.359 nan 3.960 nan 0.000 0.310 126 G C -3.630 170.518 174.900 -1.254 0.000 1.270 126 G CA 0.337 44.506 45.100 -1.553 0.000 0.810 126 G HN 0.044 7.375 8.290 -1.598 0.000 0.493 127 H N -4.850 113.841 119.070 -0.632 0.000 3.016 127 H HA 0.741 nan 4.556 nan 0.000 0.362 127 H C -1.944 173.519 175.328 0.226 0.000 1.233 127 H CA -1.984 53.959 56.048 -0.174 0.000 1.124 127 H CB 3.595 33.295 29.762 -0.103 0.000 1.850 127 H HN 0.028 7.785 8.280 -0.872 0.000 0.549 128 D N -0.527 120.120 120.400 0.413 0.000 2.859 128 D HA 0.211 nan 4.640 nan 0.000 0.223 128 D C -1.845 174.554 176.300 0.164 0.000 1.218 128 D CA -0.293 53.873 54.000 0.276 0.000 0.850 128 D CB 4.359 45.355 40.800 0.326 0.000 1.656 128 D HN 0.088 8.719 8.370 0.435 0.000 0.484 129 T N 3.043 117.603 114.554 0.010 0.000 2.823 129 T HA 0.749 nan 4.350 nan 0.000 0.279 129 T C -1.534 173.118 174.700 -0.080 0.000 0.998 129 T CA -0.836 61.305 62.100 0.068 0.000 0.994 129 T CB 1.285 70.232 68.868 0.132 0.000 0.960 129 T HN 0.013 8.262 8.240 0.014 0.000 0.448 130 F N 4.103 124.242 119.950 0.315 0.000 2.480 130 F HA 0.642 nan 4.527 nan 0.000 0.329 130 F C -0.764 175.313 175.800 0.461 0.000 1.091 130 F CA -1.551 56.669 58.000 0.368 0.000 0.972 130 F CB 2.902 42.114 39.000 0.353 0.000 1.150 130 F HN 0.617 9.222 8.300 0.509 0.000 0.467 131 T N -2.191 112.753 114.554 0.649 0.000 2.907 131 T HA 0.617 nan 4.350 nan 0.000 0.290 131 T C 0.171 175.068 174.700 0.329 0.000 1.066 131 T CA -1.880 60.541 62.100 0.535 0.000 1.012 131 T CB 3.173 72.218 68.868 0.295 0.000 1.184 131 T HN 0.804 9.389 8.240 0.575 0.000 0.522 132 K N -0.012 120.373 120.400 -0.025 0.000 2.459 132 K HA 0.112 nan 4.320 nan 0.000 0.193 132 K C -0.531 176.091 176.600 0.036 0.000 1.030 132 K CA 1.614 57.728 56.287 -0.288 0.000 1.026 132 K CB 0.303 32.530 32.500 -0.455 0.000 0.809 132 K HN 0.451 8.725 8.250 0.041 0.000 0.504 133 V N 0.000 119.969 119.914 0.092 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 133 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 133 V HN 0.000 8.199 8.190 0.142 0.076 0.556