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 3kiq_1_m DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 R N 1.287 121.808 120.500 0.035 0.000 2.351 3 R HA 0.442 4.782 4.340 -0.000 0.000 0.321 3 R C 0.303 176.627 176.300 0.040 0.000 1.182 3 R CA 0.025 56.148 56.100 0.038 0.000 1.011 3 R CB 0.022 30.341 30.300 0.031 0.000 1.048 3 R HN 0.522 nan 8.270 nan 0.000 0.490 4 I N 1.229 121.829 120.570 0.049 0.000 6.460 4 I HA 0.003 4.173 4.170 -0.000 0.000 0.171 4 I C 2.062 178.211 176.117 0.054 0.000 0.892 4 I CA 0.175 61.506 61.300 0.052 0.000 1.533 4 I CB -0.551 37.486 38.000 0.062 0.000 1.307 4 I HN 0.519 nan 8.210 nan 0.000 0.472 5 A N 0.720 123.579 122.820 0.065 0.000 2.934 5 A HA -0.054 4.266 4.320 -0.000 0.000 0.186 5 A C 1.392 179.012 177.584 0.059 0.000 0.968 5 A CA 1.715 53.792 52.037 0.067 0.000 1.058 5 A CB -1.657 17.395 19.000 0.086 0.000 0.780 5 A HN 0.707 nan 8.150 nan 0.000 0.567 6 G N -2.703 106.137 108.800 0.067 0.000 2.494 6 G HA2 0.379 4.339 3.960 -0.000 0.000 0.270 6 G HA3 0.379 4.339 3.960 -0.000 0.000 0.270 6 G C 0.242 175.170 174.900 0.047 0.000 1.423 6 G CA 0.199 45.332 45.100 0.055 0.000 1.055 6 G HN 0.782 nan 8.290 nan 0.000 0.536 7 V N 0.818 120.753 119.914 0.036 0.000 2.942 7 V HA 0.066 4.186 4.120 -0.000 0.000 0.329 7 V C 0.248 176.364 176.094 0.036 0.000 1.467 7 V CA 0.991 63.308 62.300 0.028 0.000 1.555 7 V CB -1.873 29.959 31.823 0.014 0.000 1.204 7 V HN 0.464 nan 8.190 nan 0.000 0.439 8 E N 1.083 121.314 120.200 0.053 0.000 2.185 8 E HA 0.621 4.971 4.350 -0.000 0.000 0.261 8 E C -1.093 175.552 176.600 0.076 0.000 0.879 8 E CA -0.616 55.826 56.400 0.071 0.000 0.756 8 E CB 2.103 31.860 29.700 0.095 0.000 1.152 8 E HN 0.317 nan 8.360 nan 0.000 0.416 9 I N 4.719 125.336 120.570 0.078 0.000 2.583 9 I HA 0.236 4.406 4.170 -0.000 0.000 0.276 9 I C -2.179 173.995 176.117 0.094 0.000 1.089 9 I CA -1.562 59.782 61.300 0.073 0.000 1.103 9 I CB 0.885 38.916 38.000 0.051 0.000 1.209 9 I HN 0.341 nan 8.210 nan 0.000 0.484 10 P HA 0.684 nan 4.420 nan 0.000 0.281 10 P C -0.551 176.799 177.300 0.084 0.000 1.281 10 P CA -0.623 62.568 63.100 0.151 0.000 0.811 10 P CB 1.860 33.661 31.700 0.169 0.000 1.154 11 R N -1.300 119.248 120.500 0.080 0.000 2.909 11 R HA 0.236 4.576 4.340 -0.000 0.000 0.262 11 R C 0.050 176.374 176.300 0.040 0.000 1.095 11 R CA -0.888 55.241 56.100 0.048 0.000 0.965 11 R CB 0.158 30.484 30.300 0.044 0.000 1.300 11 R HN 0.355 nan 8.270 nan 0.000 0.442 12 N N 0.897 119.614 118.700 0.029 0.000 2.578 12 N HA -0.233 4.507 4.740 -0.000 0.000 0.245 12 N C -1.033 174.488 175.510 0.019 0.000 1.165 12 N CA 1.593 54.657 53.050 0.023 0.000 0.747 12 N CB -0.704 37.799 38.487 0.027 0.000 1.077 12 N HN 0.322 nan 8.380 nan 0.000 0.556 13 K N 0.130 120.536 120.400 0.010 0.000 2.502 13 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 13 K C -0.172 176.413 176.600 -0.026 0.000 0.938 13 K CA -0.834 55.450 56.287 -0.007 0.000 0.819 13 K CB 2.354 34.848 32.500 -0.009 0.000 1.333 13 K HN -0.022 nan 8.250 nan 0.000 0.434 14 R N 0.808 121.291 120.500 -0.028 0.000 2.587 14 R HA -0.079 4.261 4.340 -0.000 0.000 0.268 14 R C 1.326 177.597 176.300 -0.047 0.000 0.978 14 R CA 0.224 56.306 56.100 -0.030 0.000 1.097 14 R CB -0.165 30.119 30.300 -0.028 0.000 0.917 14 R HN 0.554 nan 8.270 nan 0.000 0.414 15 V N -0.663 119.233 119.914 -0.030 0.000 3.141 15 V HA -0.149 3.971 4.120 -0.000 0.000 0.265 15 V C 1.469 177.544 176.094 -0.031 0.000 1.126 15 V CA 1.708 63.991 62.300 -0.028 0.000 1.141 15 V CB -0.547 31.273 31.823 -0.005 0.000 0.743 15 V HN 0.786 nan 8.190 nan 0.000 0.492 16 D N 1.028 121.409 120.400 -0.031 0.000 2.269 16 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 16 D C 1.731 177.999 176.300 -0.052 0.000 0.963 16 D CA 1.509 55.495 54.000 -0.023 0.000 0.864 16 D CB -0.216 40.575 40.800 -0.014 0.000 0.936 16 D HN 0.468 nan 8.370 nan 0.000 0.505 17 V N 0.186 120.042 119.914 -0.097 0.000 3.379 17 V HA 0.282 4.402 4.120 -0.000 0.000 0.249 17 V C 2.454 178.354 176.094 -0.323 0.000 1.184 17 V CA 0.631 62.831 62.300 -0.167 0.000 1.106 17 V CB 0.074 31.805 31.823 -0.153 0.000 0.826 17 V HN 0.295 nan 8.190 nan 0.000 0.465 18 A N 0.134 122.795 122.820 -0.264 0.000 2.067 18 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 18 A C 1.988 179.455 177.584 -0.196 0.000 1.158 18 A CA 1.101 52.953 52.037 -0.310 0.000 0.661 18 A CB -0.305 18.613 19.000 -0.136 0.000 0.801 18 A HN 0.370 nan 8.150 nan 0.000 0.452 19 L N -0.028 121.132 121.223 -0.104 0.000 2.478 19 L HA -0.054 4.286 4.340 -0.000 0.000 0.223 19 L C 2.253 179.115 176.870 -0.013 0.000 1.140 19 L CA 1.625 56.455 54.840 -0.017 0.000 0.842 19 L CB -1.692 40.384 42.059 0.028 0.000 0.953 19 L HN 0.370 nan 8.230 nan 0.000 0.452 20 T N -1.165 113.334 114.554 -0.092 0.000 2.708 20 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 20 T C 1.551 176.338 174.700 0.145 0.000 1.037 20 T CA 1.035 63.121 62.100 -0.023 0.000 1.146 20 T CB -0.417 68.396 68.868 -0.091 0.000 0.865 20 T HN 0.321 nan 8.240 nan 0.000 0.435 21 Y N 0.673 120.994 120.300 0.035 0.000 2.809 21 Y HA 0.078 4.628 4.550 -0.000 0.000 0.329 21 Y C 0.091 176.024 175.900 0.056 0.000 1.202 21 Y CA -0.841 57.283 58.100 0.041 0.000 1.334 21 Y CB -0.709 37.771 38.460 0.032 0.000 1.027 21 Y HN 0.174 nan 8.280 nan 0.000 0.512 22 I N -1.392 119.299 120.570 0.202 0.000 2.525 22 I HA 0.115 4.285 4.170 -0.000 0.000 0.301 22 I C -0.246 175.978 176.117 0.178 0.000 0.992 22 I CA -1.180 60.217 61.300 0.162 0.000 1.162 22 I CB 0.832 38.902 38.000 0.116 0.000 1.332 22 I HN -0.051 nan 8.210 nan 0.000 0.458 23 Y N 4.326 124.643 120.300 0.028 0.000 2.377 23 Y HA 0.409 4.959 4.550 -0.000 0.000 0.330 23 Y C 1.326 177.209 175.900 -0.028 0.000 1.108 23 Y CA 0.726 58.827 58.100 0.001 0.000 1.308 23 Y CB 0.733 39.193 38.460 0.000 0.000 1.216 23 Y HN 0.820 nan 8.280 nan 0.000 0.518 24 G N 5.306 113.841 108.800 -0.441 0.000 2.157 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 24 G C -0.396 174.287 174.900 -0.361 0.000 0.979 24 G CA 0.075 44.909 45.100 -0.443 0.000 0.650 24 G HN 0.615 nan 8.290 nan 0.000 0.529 25 I N 1.154 121.601 120.570 -0.205 0.000 2.439 25 I HA 0.597 4.767 4.170 -0.000 0.000 0.283 25 I C 0.810 176.868 176.117 -0.099 0.000 1.023 25 I CA -0.353 60.851 61.300 -0.159 0.000 1.100 25 I CB 1.589 39.573 38.000 -0.027 0.000 1.238 25 I HN 0.169 nan 8.210 nan 0.000 0.445 26 G N 3.560 112.283 108.800 -0.129 0.000 2.938 26 G HA2 0.300 4.260 3.960 -0.000 0.000 0.258 26 G HA3 0.300 4.260 3.960 -0.000 0.000 0.258 26 G C 0.538 175.409 174.900 -0.048 0.000 1.356 26 G CA -0.353 44.702 45.100 -0.075 0.000 1.052 26 G HN 0.523 nan 8.290 nan 0.000 0.550 27 K N -0.585 119.796 120.400 -0.032 0.000 2.077 27 K HA -0.164 4.156 4.320 -0.000 0.000 0.213 27 K C 2.499 179.095 176.600 -0.008 0.000 1.051 27 K CA 2.670 58.947 56.287 -0.017 0.000 0.929 27 K CB -0.634 31.859 32.500 -0.012 0.000 0.715 27 K HN 0.448 nan 8.250 nan 0.000 0.451 28 A N 0.584 123.392 122.820 -0.019 0.000 1.826 28 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 28 A C 1.976 179.585 177.584 0.041 0.000 1.212 28 A CA 1.510 53.549 52.037 0.003 0.000 0.605 28 A CB -0.572 18.418 19.000 -0.016 0.000 0.861 28 A HN 0.353 nan 8.150 nan 0.000 0.447 29 R N -0.030 120.462 120.500 -0.014 0.000 2.371 29 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 29 R C 1.976 178.410 176.300 0.222 0.000 1.132 29 R CA 0.649 56.807 56.100 0.097 0.000 1.027 29 R CB -0.510 29.604 30.300 -0.311 0.000 0.848 29 R HN 0.573 nan 8.270 nan 0.000 0.479 30 A N 1.667 124.553 122.820 0.110 0.000 1.838 30 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 30 A C 1.793 179.445 177.584 0.113 0.000 1.273 30 A CA 0.843 52.940 52.037 0.101 0.000 0.602 30 A CB -0.279 18.743 19.000 0.037 0.000 0.934 30 A HN 0.119 nan 8.150 nan 0.000 0.461 31 K N -0.204 120.242 120.400 0.076 0.000 2.218 31 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 31 K C 1.975 178.631 176.600 0.093 0.000 1.046 31 K CA 1.329 57.655 56.287 0.065 0.000 0.933 31 K CB -0.068 32.458 32.500 0.043 0.000 0.728 31 K HN 0.546 nan 8.250 nan 0.000 0.454 32 E N 0.870 121.155 120.200 0.143 0.000 2.150 32 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 32 E C 1.401 178.143 176.600 0.237 0.000 0.985 32 E CA 1.055 57.568 56.400 0.188 0.000 0.814 32 E CB 0.117 29.976 29.700 0.265 0.000 0.752 32 E HN 0.291 nan 8.360 nan 0.000 0.466 33 A N 0.209 123.209 122.820 0.300 0.000 2.275 33 A HA 0.178 4.498 4.320 -0.000 0.000 0.212 33 A C 2.034 179.710 177.584 0.153 0.000 1.201 33 A CA -0.147 52.128 52.037 0.396 0.000 0.843 33 A CB -0.022 19.265 19.000 0.477 0.000 0.873 33 A HN 0.205 nan 8.150 nan 0.000 0.492 34 L N -0.475 120.799 121.223 0.085 0.000 2.145 34 L HA -0.070 4.270 4.340 -0.000 0.000 0.201 34 L C 2.646 179.499 176.870 -0.030 0.000 1.075 34 L CA 1.412 56.267 54.840 0.025 0.000 0.773 34 L CB -0.385 41.693 42.059 0.031 0.000 0.936 34 L HN 0.659 nan 8.230 nan 0.000 0.451 35 E N -0.219 119.965 120.200 -0.027 0.000 2.274 35 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 35 E C 1.302 177.834 176.600 -0.113 0.000 0.996 35 E CA 0.620 56.989 56.400 -0.051 0.000 0.840 35 E CB -0.032 29.652 29.700 -0.025 0.000 0.772 35 E HN 0.225 nan 8.360 nan 0.000 0.491 36 K N 0.881 121.167 120.400 -0.190 0.000 2.487 36 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 36 K C 1.377 177.691 176.600 -0.476 0.000 1.027 36 K CA 1.169 57.230 56.287 -0.376 0.000 1.054 36 K CB 0.607 32.748 32.500 -0.598 0.000 0.824 36 K HN 0.410 nan 8.250 nan 0.000 0.510 37 T N -4.221 110.151 114.554 -0.303 0.000 3.087 37 T HA 0.223 4.573 4.350 -0.000 0.000 0.283 37 T C 0.796 175.426 174.700 -0.116 0.000 0.956 37 T CA 0.150 62.119 62.100 -0.218 0.000 0.894 37 T CB 0.408 69.185 68.868 -0.152 0.000 1.160 37 T HN 0.164 nan 8.240 nan 0.000 0.532 38 G N 1.902 110.641 108.800 -0.101 0.000 2.392 38 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.256 38 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.256 38 G C -0.403 174.473 174.900 -0.040 0.000 0.920 38 G CA 0.011 45.074 45.100 -0.062 0.000 1.316 38 G HN 0.784 nan 8.290 nan 0.000 0.416 39 I N 1.005 121.558 120.570 -0.029 0.000 2.611 39 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 39 I C 0.044 176.156 176.117 -0.009 0.000 1.184 39 I CA -1.153 60.138 61.300 -0.015 0.000 1.054 39 I CB 1.791 39.787 38.000 -0.007 0.000 1.257 39 I HN 0.376 nan 8.210 nan 0.000 0.435 40 N N 7.646 126.341 118.700 -0.008 0.000 2.356 40 N HA 0.078 4.818 4.740 -0.000 0.000 0.252 40 N C -1.892 173.616 175.510 -0.003 0.000 1.241 40 N CA -0.501 52.546 53.050 -0.006 0.000 0.861 40 N CB 1.004 39.487 38.487 -0.005 0.000 1.075 40 N HN 0.248 nan 8.380 nan 0.000 0.461 41 P HA -0.063 nan 4.420 nan 0.000 0.210 41 P C 0.855 178.151 177.300 -0.005 0.000 1.192 41 P CA 1.903 65.001 63.100 -0.002 0.000 0.913 41 P CB -0.234 31.465 31.700 -0.002 0.000 0.774 42 A N -0.356 122.461 122.820 -0.005 0.000 1.900 42 A HA -0.270 4.050 4.320 -0.000 0.000 0.225 42 A C 1.162 178.744 177.584 -0.004 0.000 1.414 42 A CA 2.819 54.853 52.037 -0.005 0.000 0.702 42 A CB -2.596 16.403 19.000 -0.003 0.000 0.845 42 A HN 0.440 nan 8.150 nan 0.000 0.478 43 T N 0.269 114.822 114.554 -0.003 0.000 2.849 43 T HA 0.283 4.633 4.350 -0.000 0.000 0.289 43 T C 0.351 175.050 174.700 -0.002 0.000 1.010 43 T CA -0.451 61.648 62.100 -0.002 0.000 1.161 43 T CB 0.138 69.005 68.868 -0.001 0.000 0.989 43 T HN 0.411 nan 8.240 nan 0.000 0.523 44 R N 2.639 123.139 120.500 -0.001 0.000 2.774 44 R HA 0.166 4.506 4.340 -0.000 0.000 0.269 44 R C 1.613 177.914 176.300 0.002 0.000 1.068 44 R CA -0.592 55.508 56.100 -0.000 0.000 1.180 44 R CB -0.042 30.260 30.300 0.003 0.000 1.077 44 R HN 0.571 nan 8.270 nan 0.000 0.513 45 V N 1.652 121.568 119.914 0.004 0.000 2.548 45 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 45 V C 2.536 178.637 176.094 0.011 0.000 1.055 45 V CA 1.560 63.865 62.300 0.009 0.000 1.065 45 V CB -0.613 31.216 31.823 0.012 0.000 0.681 45 V HN 0.735 nan 8.190 nan 0.000 0.462 46 K N 1.520 121.926 120.400 0.011 0.000 2.107 46 K HA -0.226 4.094 4.320 -0.000 0.000 0.211 46 K C -0.044 176.562 176.600 0.010 0.000 1.049 46 K CA 2.162 58.456 56.287 0.012 0.000 0.927 46 K CB -0.113 32.393 32.500 0.011 0.000 0.714 46 K HN 0.764 nan 8.250 nan 0.000 0.452 47 D N 0.594 120.999 120.400 0.008 0.000 2.402 47 D HA 0.326 4.966 4.640 -0.000 0.000 0.252 47 D C -0.482 175.821 176.300 0.005 0.000 1.294 47 D CA -0.633 53.371 54.000 0.007 0.000 0.948 47 D CB 1.024 41.827 40.800 0.005 0.000 1.202 47 D HN 0.249 nan 8.370 nan 0.000 0.561 48 L N -1.840 119.386 121.223 0.006 0.000 2.671 48 L HA 0.764 5.104 4.340 -0.000 0.000 0.259 48 L C -0.960 175.913 176.870 0.005 0.000 1.021 48 L CA -1.032 53.812 54.840 0.005 0.000 0.871 48 L CB 1.915 43.978 42.059 0.007 0.000 1.472 48 L HN 0.096 nan 8.230 nan 0.000 0.410 49 T N 0.712 115.268 114.554 0.004 0.000 2.900 49 T HA 0.106 4.456 4.350 -0.000 0.000 0.307 49 T C 1.018 175.721 174.700 0.005 0.000 1.065 49 T CA -0.332 61.770 62.100 0.003 0.000 1.105 49 T CB 0.907 69.775 68.868 0.000 0.000 0.979 49 T HN 0.673 nan 8.240 nan 0.000 0.544 50 E N 1.379 121.582 120.200 0.005 0.000 2.106 50 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 50 E C 2.406 179.010 176.600 0.006 0.000 0.984 50 E CA 1.147 57.551 56.400 0.007 0.000 0.806 50 E CB -0.605 29.098 29.700 0.006 0.000 0.750 50 E HN 0.737 nan 8.360 nan 0.000 0.458 51 A N 1.740 124.562 122.820 0.003 0.000 1.902 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 51 A C 2.034 179.619 177.584 0.001 0.000 1.181 51 A CA 1.439 53.477 52.037 0.001 0.000 0.623 51 A CB -0.490 18.508 19.000 -0.003 0.000 0.818 51 A HN 0.206 nan 8.150 nan 0.000 0.443 52 E N -0.407 119.794 120.200 0.001 0.000 2.265 52 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 52 E C 1.828 178.435 176.600 0.011 0.000 0.996 52 E CA 1.152 57.553 56.400 0.002 0.000 0.832 52 E CB -0.166 29.535 29.700 0.001 0.000 0.756 52 E HN 0.489 nan 8.360 nan 0.000 0.491 53 V N 0.207 120.129 119.914 0.014 0.000 2.326 53 V HA -0.159 3.961 4.120 -0.000 0.000 0.238 53 V C 2.237 178.346 176.094 0.024 0.000 1.038 53 V CA 0.953 63.265 62.300 0.021 0.000 1.032 53 V CB -0.329 31.506 31.823 0.019 0.000 0.675 53 V HN 0.081 nan 8.190 nan 0.000 0.467 54 V N 0.548 120.474 119.914 0.019 0.000 2.546 54 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 54 V C 2.483 178.590 176.094 0.022 0.000 1.076 54 V CA 2.352 64.663 62.300 0.019 0.000 1.087 54 V CB -0.981 30.850 31.823 0.013 0.000 0.674 54 V HN 0.466 nan 8.190 nan 0.000 0.470 55 R N -0.570 119.942 120.500 0.019 0.000 2.080 55 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 55 R C 2.361 178.686 176.300 0.042 0.000 1.107 55 R CA 0.801 56.911 56.100 0.018 0.000 0.980 55 R CB -0.227 30.072 30.300 -0.003 0.000 0.879 55 R HN 0.383 nan 8.270 nan 0.000 0.439 56 L N 1.750 123.000 121.223 0.045 0.000 1.990 56 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 56 L C 2.361 179.291 176.870 0.099 0.000 1.072 56 L CA 1.927 56.813 54.840 0.076 0.000 0.755 56 L CB -0.970 41.124 42.059 0.059 0.000 0.889 56 L HN 0.256 nan 8.230 nan 0.000 0.432 57 R N -0.382 120.158 120.500 0.067 0.000 2.082 57 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 57 R C 2.039 178.371 176.300 0.053 0.000 1.136 57 R CA 1.528 57.662 56.100 0.056 0.000 0.935 57 R CB -0.198 30.126 30.300 0.041 0.000 0.842 57 R HN 0.357 nan 8.270 nan 0.000 0.430 58 E N -0.396 119.835 120.200 0.053 0.000 2.253 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 58 E C 1.498 178.146 176.600 0.080 0.000 1.014 58 E CA 1.354 57.783 56.400 0.049 0.000 0.823 58 E CB -0.232 29.494 29.700 0.042 0.000 0.736 58 E HN 0.419 nan 8.360 nan 0.000 0.478 59 Y N 0.687 120.949 120.300 -0.064 0.000 2.197 59 Y HA -0.128 4.422 4.550 -0.000 0.000 0.281 59 Y C 2.383 178.187 175.900 -0.159 0.000 1.099 59 Y CA 0.914 58.944 58.100 -0.117 0.000 1.092 59 Y CB -0.720 37.674 38.460 -0.110 0.000 1.028 59 Y HN -0.232 nan 8.280 nan 0.000 0.489 60 V N 1.123 120.927 119.914 -0.183 0.000 2.231 60 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 60 V C 2.323 178.333 176.094 -0.139 0.000 1.058 60 V CA 2.547 64.717 62.300 -0.217 0.000 1.022 60 V CB -1.002 30.864 31.823 0.072 0.000 0.640 60 V HN 0.532 nan 8.190 nan 0.000 0.445 61 E N 0.231 120.410 120.200 -0.036 0.000 2.118 61 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 61 E C 1.938 178.511 176.600 -0.045 0.000 0.992 61 E CA 1.846 58.243 56.400 -0.005 0.000 0.804 61 E CB -0.069 29.642 29.700 0.017 0.000 0.741 61 E HN 0.740 nan 8.360 nan 0.000 0.458 62 N N -0.442 118.200 118.700 -0.096 0.000 2.220 62 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 62 N C 1.338 176.744 175.510 -0.174 0.000 1.023 62 N CA 1.454 54.444 53.050 -0.099 0.000 0.856 62 N CB -0.361 38.084 38.487 -0.069 0.000 0.997 62 N HN 0.040 nan 8.380 nan 0.000 0.429 63 T N 1.048 115.378 114.554 -0.373 0.000 4.341 63 T HA -0.094 4.256 4.350 -0.000 0.000 0.204 63 T C 0.847 175.368 174.700 -0.298 0.000 1.078 63 T CA 1.403 63.184 62.100 -0.532 0.000 1.921 63 T CB -0.639 67.491 68.868 -1.231 0.000 1.129 63 T HN 0.372 nan 8.240 nan 0.000 0.308 64 W N 2.405 123.601 121.300 -0.172 0.000 1.711 64 W HA 0.658 5.318 4.660 0.000 0.000 0.463 64 W C 0.052 176.517 176.519 -0.091 0.000 2.053 64 W CA -0.822 56.455 57.345 -0.114 0.000 2.290 64 W CB -0.166 29.226 29.460 -0.113 0.000 1.607 64 W HN 0.533 nan 8.180 nan 0.000 0.789 65 K N -0.079 120.505 120.400 0.307 0.000 2.774 65 K HA 0.455 4.775 4.320 -0.000 0.000 0.283 65 K C -1.904 174.715 176.600 0.031 0.000 1.050 65 K CA -0.702 55.675 56.287 0.149 0.000 0.872 65 K CB 0.750 33.313 32.500 0.105 0.000 1.434 65 K HN 0.975 nan 8.250 nan 0.000 0.372 66 L N 2.211 123.439 121.223 0.009 0.000 5.519 66 L HA -0.026 4.314 4.340 -0.000 0.000 0.238 66 L C -0.949 175.998 176.870 0.129 0.000 1.203 66 L CA -0.444 54.439 54.840 0.071 0.000 0.939 66 L CB 1.030 43.151 42.059 0.103 0.000 1.577 66 L HN 1.076 nan 8.230 nan 0.000 0.387 67 E N 2.420 122.744 120.200 0.207 0.000 2.032 67 E HA 0.076 4.426 4.350 -0.000 0.000 0.352 67 E C 0.804 177.511 176.600 0.179 0.000 0.649 67 E CA 2.217 58.797 56.400 0.301 0.000 1.307 67 E CB -0.122 29.697 29.700 0.199 0.000 0.491 67 E HN 0.864 nan 8.360 nan 0.000 0.414 68 G N 3.843 112.752 108.800 0.180 0.000 2.535 68 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.095 68 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.095 68 G C -0.562 174.389 174.900 0.085 0.000 2.409 68 G CA 0.504 45.657 45.100 0.089 0.000 1.254 68 G HN 0.923 nan 8.290 nan 0.000 0.367 69 E N 0.507 120.761 120.200 0.090 0.000 3.451 69 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 69 E C 0.745 177.378 176.600 0.056 0.000 1.087 69 E CA 0.273 56.716 56.400 0.070 0.000 1.287 69 E CB -0.780 28.944 29.700 0.041 0.000 1.227 69 E HN 1.445 nan 8.360 nan 0.000 0.390 70 L N -0.825 120.433 121.223 0.059 0.000 4.142 70 L HA -0.480 3.860 4.340 -0.000 0.000 0.053 70 L C 1.837 178.795 176.870 0.147 0.000 3.897 70 L CA 2.739 57.630 54.840 0.086 0.000 1.100 70 L CB -0.936 41.190 42.059 0.112 0.000 3.275 70 L HN 0.527 nan 8.230 nan 0.000 0.858 71 R N 0.028 120.640 120.500 0.186 0.000 2.115 71 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 71 R C 2.014 178.359 176.300 0.076 0.000 1.100 71 R CA 1.930 58.128 56.100 0.164 0.000 0.980 71 R CB -0.443 29.889 30.300 0.052 0.000 0.875 71 R HN 0.635 nan 8.270 nan 0.000 0.445 72 A N 0.036 122.888 122.820 0.053 0.000 1.969 72 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 72 A C 2.033 179.634 177.584 0.028 0.000 1.169 72 A CA 1.553 53.607 52.037 0.028 0.000 0.635 72 A CB -0.457 18.556 19.000 0.022 0.000 0.810 72 A HN 0.518 nan 8.150 nan 0.000 0.445 73 E N -0.126 120.098 120.200 0.040 0.000 2.072 73 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 73 E C 1.556 178.176 176.600 0.033 0.000 0.985 73 E CA 1.401 57.820 56.400 0.031 0.000 0.801 73 E CB -0.044 29.673 29.700 0.029 0.000 0.750 73 E HN 0.355 nan 8.360 nan 0.000 0.452 74 V N 0.294 120.241 119.914 0.055 0.000 3.305 74 V HA -0.016 4.104 4.120 -0.000 0.000 0.269 74 V C 1.538 177.650 176.094 0.030 0.000 1.157 74 V CA 1.263 63.599 62.300 0.059 0.000 1.157 74 V CB -0.036 31.860 31.823 0.121 0.000 0.772 74 V HN 0.346 nan 8.190 nan 0.000 0.498 75 A N -1.246 121.583 122.820 0.015 0.000 2.564 75 A HA 0.799 5.119 4.320 -0.000 0.000 0.279 75 A C 1.490 179.061 177.584 -0.022 0.000 1.232 75 A CA 0.719 52.747 52.037 -0.015 0.000 0.950 75 A CB 0.272 19.263 19.000 -0.015 0.000 1.138 75 A HN 0.444 nan 8.150 nan 0.000 0.526 76 A N -0.663 122.151 122.820 -0.010 0.000 1.878 76 A HA 0.159 4.479 4.320 -0.000 0.000 0.201 76 A C 1.661 179.242 177.584 -0.005 0.000 1.684 76 A CA 0.677 52.709 52.037 -0.009 0.000 1.113 76 A CB -0.202 18.798 19.000 0.001 0.000 1.131 76 A HN 0.285 nan 8.150 nan 0.000 0.472 77 N N 0.909 119.612 118.700 0.006 0.000 2.091 77 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 77 N C 1.666 177.186 175.510 0.017 0.000 1.021 77 N CA 1.994 55.053 53.050 0.016 0.000 0.862 77 N CB -0.300 38.203 38.487 0.026 0.000 1.018 77 N HN 0.584 nan 8.380 nan 0.000 0.429 78 I N 0.963 121.532 120.570 -0.002 0.000 2.286 78 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 78 I C 2.517 178.608 176.117 -0.043 0.000 1.115 78 I CA 0.844 62.125 61.300 -0.031 0.000 1.392 78 I CB -0.260 37.622 38.000 -0.197 0.000 1.065 78 I HN 0.118 nan 8.210 nan 0.000 0.418 79 K N 1.505 121.879 120.400 -0.044 0.000 2.147 79 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 79 K C 2.307 178.902 176.600 -0.009 0.000 1.049 79 K CA 1.343 57.610 56.287 -0.033 0.000 0.936 79 K CB -0.114 32.370 32.500 -0.027 0.000 0.722 79 K HN 0.225 nan 8.250 nan 0.000 0.446 80 R N 0.743 121.244 120.500 0.002 0.000 2.096 80 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 80 R C 2.188 178.500 176.300 0.021 0.000 1.127 80 R CA 1.039 57.146 56.100 0.012 0.000 0.968 80 R CB -0.226 30.083 30.300 0.016 0.000 0.861 80 R HN 0.179 nan 8.270 nan 0.000 0.440 81 L N 1.213 122.455 121.223 0.033 0.000 2.450 81 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 81 L C 2.179 179.072 176.870 0.039 0.000 1.149 81 L CA 0.432 55.304 54.840 0.053 0.000 0.816 81 L CB -0.231 41.894 42.059 0.108 0.000 0.932 81 L HN 0.365 nan 8.230 nan 0.000 0.449 82 M N 0.514 120.124 119.600 0.018 0.000 2.608 82 M HA 0.030 4.510 4.480 -0.000 0.000 0.224 82 M C 0.812 177.118 176.300 0.010 0.000 1.204 82 M CA 0.221 55.526 55.300 0.009 0.000 0.984 82 M CB -0.855 31.740 32.600 -0.008 0.000 1.691 82 M HN 0.177 nan 8.290 nan 0.000 0.469 83 D N 2.449 122.858 120.400 0.016 0.000 1.589 83 D HA -0.235 4.405 4.640 -0.000 0.000 0.313 83 D C 1.393 177.702 176.300 0.014 0.000 1.383 83 D CA 1.280 55.289 54.000 0.015 0.000 1.143 83 D CB -0.422 40.390 40.800 0.020 0.000 2.125 83 D HN 0.398 nan 8.370 nan 0.000 0.684 84 I N -0.730 119.850 120.570 0.017 0.000 3.956 84 I HA 0.294 4.464 4.170 -0.000 0.000 0.333 84 I C 1.032 177.161 176.117 0.020 0.000 1.302 84 I CA 0.706 62.015 61.300 0.016 0.000 1.122 84 I CB -0.350 37.660 38.000 0.017 0.000 1.013 84 I HN 0.666 nan 8.210 nan 0.000 0.405 85 G N 2.753 111.567 108.800 0.024 0.000 2.599 85 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.440 85 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.440 85 G C -0.051 174.874 174.900 0.042 0.000 1.018 85 G CA -0.428 44.688 45.100 0.028 0.000 1.311 85 G HN 0.343 nan 8.290 nan 0.000 0.604 86 C N 1.012 120.340 119.300 0.046 0.000 2.459 86 C HA 0.693 5.153 4.460 -0.000 0.000 0.374 86 C C 1.730 176.771 174.990 0.086 0.000 1.241 86 C CA -0.681 58.379 59.018 0.071 0.000 2.352 86 C CB 0.588 28.366 27.740 0.064 0.000 2.490 86 C HN 0.895 nan 8.230 nan 0.000 0.583 87 Y N 1.149 121.451 120.300 0.004 0.000 2.298 87 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 87 Y C 2.581 178.473 175.900 -0.013 0.000 1.164 87 Y CA 1.921 60.019 58.100 -0.004 0.000 1.229 87 Y CB -0.291 38.163 38.460 -0.009 0.000 0.977 87 Y HN 0.746 nan 8.280 nan 0.000 0.538 88 R N -0.972 119.535 120.500 0.012 0.000 2.127 88 R HA 0.017 4.357 4.340 -0.000 0.000 0.217 88 R C 2.575 178.836 176.300 -0.065 0.000 1.074 88 R CA 0.757 56.812 56.100 -0.075 0.000 0.991 88 R CB -0.549 29.755 30.300 0.007 0.000 0.895 88 R HN 0.458 nan 8.270 nan 0.000 0.450 89 G N 1.522 110.324 108.800 0.004 0.000 2.414 89 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 89 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 89 G C 0.792 175.706 174.900 0.022 0.000 1.188 89 G CA 0.333 45.463 45.100 0.050 0.000 0.783 89 G HN 0.015 nan 8.290 nan 0.000 0.537 90 L N -1.621 119.569 121.223 -0.056 0.000 2.470 90 L HA 0.283 4.623 4.340 -0.000 0.000 0.243 90 L C 1.693 178.453 176.870 -0.182 0.000 1.227 90 L CA -0.678 54.108 54.840 -0.090 0.000 0.824 90 L CB 0.224 42.222 42.059 -0.101 0.000 1.175 90 L HN 0.212 nan 8.230 nan 0.000 0.503 91 R N -1.042 119.349 120.500 -0.181 0.000 3.902 91 R HA -0.275 4.065 4.340 -0.000 0.000 0.445 91 R C 1.349 177.598 176.300 -0.085 0.000 0.709 91 R CA 2.202 58.173 56.100 -0.214 0.000 1.607 91 R CB -1.673 28.358 30.300 -0.448 0.000 2.233 91 R HN 0.826 nan 8.270 nan 0.000 0.430 92 H N -0.610 118.387 119.070 -0.121 0.000 2.557 92 H HA 0.207 4.763 4.556 -0.000 0.000 0.281 92 H C 1.802 177.095 175.328 -0.058 0.000 0.990 92 H CA 0.276 56.279 56.048 -0.076 0.000 1.278 92 H CB 0.465 30.188 29.762 -0.064 0.000 1.451 92 H HN -0.056 nan 8.280 nan 0.000 0.516 93 R N 0.343 120.881 120.500 0.065 0.000 2.153 93 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 93 R C 1.211 177.512 176.300 0.002 0.000 1.072 93 R CA 0.811 56.918 56.100 0.012 0.000 0.990 93 R CB 0.189 30.488 30.300 -0.000 0.000 0.889 93 R HN 0.090 nan 8.270 nan 0.000 0.452 94 R N -1.123 119.377 120.500 0.000 0.000 2.546 94 R HA 0.283 4.623 4.340 -0.000 0.000 0.320 94 R C -0.047 176.254 176.300 0.001 0.000 1.021 94 R CA 0.504 56.600 56.100 -0.006 0.000 1.088 94 R CB 0.965 31.255 30.300 -0.016 0.000 1.278 94 R HN 0.202 nan 8.270 nan 0.000 0.557 95 G N 1.509 110.321 108.800 0.020 0.000 2.372 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.297 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.297 95 G C -0.409 174.499 174.900 0.013 0.000 1.005 95 G CA 0.181 45.300 45.100 0.031 0.000 1.173 95 G HN 0.206 nan 8.290 nan 0.000 0.511 96 L N 0.714 121.935 121.223 -0.003 0.000 2.401 96 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 96 L C -1.966 174.866 176.870 -0.065 0.000 0.991 96 L CA -2.733 52.087 54.840 -0.032 0.000 0.818 96 L CB 2.686 44.717 42.059 -0.048 0.000 1.321 96 L HN -0.030 nan 8.230 nan 0.000 0.413 97 P HA -0.064 nan 4.420 nan 0.000 0.258 97 P C 0.009 177.249 177.300 -0.099 0.000 1.172 97 P CA 0.142 63.206 63.100 -0.061 0.000 0.762 97 P CB 0.511 32.197 31.700 -0.025 0.000 0.764 98 V N 4.060 123.878 119.914 -0.160 0.000 3.023 98 V HA 0.274 4.394 4.120 -0.000 0.000 0.384 98 V C 1.361 177.423 176.094 -0.054 0.000 1.289 98 V CA 0.161 62.355 62.300 -0.178 0.000 1.383 98 V CB -1.088 30.527 31.823 -0.347 0.000 1.388 98 V HN 0.513 nan 8.190 nan 0.000 0.551 99 R N 1.219 121.716 120.500 -0.004 0.000 2.616 99 R HA 0.354 4.694 4.340 -0.000 0.000 0.427 99 R C 0.913 177.239 176.300 0.044 0.000 1.030 99 R CA 0.154 56.265 56.100 0.019 0.000 1.133 99 R CB 1.398 31.695 30.300 -0.005 0.000 1.444 99 R HN 0.631 nan 8.270 nan 0.000 0.578 100 G N 2.539 111.393 108.800 0.089 0.000 2.349 100 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.223 100 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.223 100 G C -0.394 174.530 174.900 0.040 0.000 0.736 100 G CA 0.338 45.485 45.100 0.078 0.000 1.073 100 G HN 0.366 nan 8.290 nan 0.000 0.308 101 Q N -0.325 119.498 119.800 0.039 0.000 2.831 101 Q HA 0.630 4.970 4.340 -0.000 0.000 0.322 101 Q C 0.089 176.102 176.000 0.022 0.000 0.923 101 Q CA -1.367 54.449 55.803 0.022 0.000 0.767 101 Q CB 1.266 30.013 28.738 0.014 0.000 1.469 101 Q HN 0.377 nan 8.270 nan 0.000 0.496 102 R N 1.223 121.731 120.500 0.014 0.000 2.309 102 R HA 0.107 4.447 4.340 -0.000 0.000 0.331 102 R C 0.596 176.903 176.300 0.013 0.000 1.116 102 R CA 0.580 56.688 56.100 0.013 0.000 0.970 102 R CB -0.017 30.288 30.300 0.008 0.000 1.024 102 R HN 0.795 nan 8.270 nan 0.000 0.472 103 T N 0.288 114.851 114.554 0.016 0.000 3.065 103 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 103 T C 1.536 176.242 174.700 0.011 0.000 1.099 103 T CA 0.044 62.152 62.100 0.014 0.000 1.063 103 T CB -0.061 68.818 68.868 0.018 0.000 0.948 103 T HN 0.552 nan 8.240 nan 0.000 0.506 104 R N 1.914 122.421 120.500 0.011 0.000 2.316 104 R HA 0.051 4.391 4.340 -0.000 0.000 0.202 104 R C 1.031 177.334 176.300 0.006 0.000 1.029 104 R CA 1.297 57.402 56.100 0.008 0.000 1.018 104 R CB -0.115 30.189 30.300 0.008 0.000 0.888 104 R HN 0.661 nan 8.270 nan 0.000 0.471 105 T N -3.389 111.169 114.554 0.006 0.000 2.606 105 T HA 0.175 4.525 4.350 -0.000 0.000 0.232 105 T C -0.716 173.987 174.700 0.004 0.000 0.853 105 T CA -0.868 61.234 62.100 0.005 0.000 1.301 105 T CB -0.099 68.771 68.868 0.004 0.000 1.633 105 T HN 0.081 nan 8.240 nan 0.000 0.448 106 N N 1.650 120.352 118.700 0.004 0.000 2.121 106 N HA 0.281 5.021 4.740 -0.000 0.000 0.260 106 N C 0.613 176.125 175.510 0.004 0.000 1.229 106 N CA 1.109 54.161 53.050 0.003 0.000 0.830 106 N CB 0.163 38.652 38.487 0.003 0.000 1.073 106 N HN 1.265 nan 8.380 nan 0.000 0.465 107 A N 0.588 123.409 122.820 0.003 0.000 2.410 107 A HA 0.024 4.343 4.320 -0.000 0.000 0.220 107 A C 1.373 178.958 177.584 0.002 0.000 2.887 107 A CA -0.245 51.793 52.037 0.002 0.000 1.569 107 A CB -0.488 18.513 19.000 0.003 0.000 0.172 107 A HN 0.422 nan 8.150 nan 0.000 0.550 108 R N 0.770 121.271 120.500 0.002 0.000 2.154 108 R HA -0.105 4.235 4.340 -0.000 0.000 0.248 108 R C 1.956 178.258 176.300 0.002 0.000 1.155 108 R CA 2.413 58.513 56.100 0.001 0.000 0.979 108 R CB -1.212 29.088 30.300 0.001 0.000 0.869 108 R HN 0.602 nan 8.270 nan 0.000 0.452 109 T N -0.130 114.426 114.554 0.003 0.000 2.720 109 T HA -0.139 4.210 4.350 -0.000 0.000 0.268 109 T C 1.621 176.324 174.700 0.006 0.000 1.037 109 T CA 1.499 63.602 62.100 0.004 0.000 1.144 109 T CB -0.100 68.771 68.868 0.005 0.000 0.864 109 T HN 0.276 nan 8.240 nan 0.000 0.444 110 R N 0.097 120.600 120.500 0.006 0.000 2.334 110 R HA 0.237 4.577 4.340 -0.000 0.000 0.212 110 R C 0.262 176.565 176.300 0.006 0.000 0.897 110 R CA 0.138 56.244 56.100 0.009 0.000 1.056 110 R CB 0.438 30.742 30.300 0.007 0.000 1.046 110 R HN 0.181 nan 8.270 nan 0.000 0.513 111 K N 0.633 121.035 120.400 0.003 0.000 2.307 111 K HA 0.237 4.557 4.320 -0.000 0.000 0.263 111 K C -0.273 176.327 176.600 0.000 0.000 0.973 111 K CA -0.406 55.882 56.287 0.001 0.000 0.846 111 K CB 1.911 34.411 32.500 0.001 0.000 1.100 111 K HN 0.053 nan 8.250 nan 0.000 0.438 112 G N 4.804 113.603 108.800 -0.000 0.000 2.241 112 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.235 112 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.235 112 G C -1.663 173.236 174.900 -0.002 0.000 1.127 112 G CA -0.839 44.260 45.100 -0.002 0.000 0.867 112 G HN 0.482 nan 8.290 nan 0.000 0.473 113 P HA -0.256 nan 4.420 nan 0.000 0.257 113 P C 0.568 177.867 177.300 -0.001 0.000 0.804 113 P CA 1.276 64.375 63.100 -0.002 0.000 1.101 113 P CB 0.073 31.771 31.700 -0.003 0.000 0.807 114 R N -1.892 118.607 120.500 -0.002 0.000 2.536 114 R HA 0.246 4.586 4.340 -0.000 0.000 0.269 114 R C -1.065 175.234 176.300 -0.001 0.000 1.113 114 R CA -0.758 55.341 56.100 -0.001 0.000 0.948 114 R CB 1.497 31.796 30.300 -0.001 0.000 1.237 114 R HN -0.053 nan 8.270 nan 0.000 0.441 115 K N 1.866 122.266 120.400 -0.001 0.000 2.457 115 K HA 0.191 4.511 4.320 -0.000 0.000 0.226 115 K C 0.733 177.333 176.600 -0.000 0.000 1.114 115 K CA -0.178 56.109 56.287 -0.001 0.000 1.089 115 K CB 0.546 33.046 32.500 -0.001 0.000 1.739 115 K HN 0.519 nan 8.250 nan 0.000 0.473 116 T N -0.550 114.004 114.554 -0.001 0.000 2.684 116 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 116 T C 0.731 175.431 174.700 -0.000 0.000 1.032 116 T CA 1.084 63.184 62.100 -0.000 0.000 1.155 116 T CB -0.473 68.395 68.868 -0.000 0.000 0.857 116 T HN 0.281 nan 8.240 nan 0.000 0.457 117 V N 2.117 122.031 119.914 -0.000 0.000 3.067 117 V HA 0.190 4.310 4.120 -0.000 0.000 0.285 117 V C 0.482 176.576 176.094 0.000 0.000 1.308 117 V CA 0.513 62.813 62.300 -0.000 0.000 1.374 117 V CB -1.984 29.838 31.823 -0.001 0.000 0.808 117 V HN 0.836 nan 8.190 nan 0.000 0.448 118 A N 3.193 126.013 122.820 0.000 0.000 2.462 118 A HA 0.968 5.288 4.320 -0.000 0.000 0.299 118 A C -0.084 177.500 177.584 0.000 0.000 1.047 118 A CA 0.113 52.150 52.037 0.000 0.000 0.581 118 A CB 0.747 19.748 19.000 0.001 0.000 1.466 118 A HN 2.375 nan 8.150 nan 0.000 0.616 119 G N 0.000 108.800 108.800 0.001 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 0.001 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925