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 3kis_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 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 R N 1.273 121.794 120.500 0.035 0.000 2.351 3 R HA 0.446 4.786 4.340 -0.000 0.000 0.321 3 R C 0.295 176.620 176.300 0.041 0.000 1.182 3 R CA 0.023 56.147 56.100 0.039 0.000 1.011 3 R CB 0.024 30.343 30.300 0.032 0.000 1.048 3 R HN 0.523 nan 8.270 nan 0.000 0.490 4 I N 1.217 121.817 120.570 0.050 0.000 6.460 4 I HA 0.009 4.179 4.170 -0.000 0.000 0.171 4 I C 2.051 178.201 176.117 0.056 0.000 0.892 4 I CA 0.167 61.499 61.300 0.054 0.000 1.533 4 I CB -0.554 37.484 38.000 0.064 0.000 1.307 4 I HN 0.517 nan 8.210 nan 0.000 0.472 5 A N 0.729 123.589 122.820 0.067 0.000 2.934 5 A HA -0.044 4.276 4.320 -0.000 0.000 0.186 5 A C 1.393 179.013 177.584 0.060 0.000 0.968 5 A CA 1.670 53.748 52.037 0.068 0.000 1.058 5 A CB -1.655 17.397 19.000 0.087 0.000 0.780 5 A HN 0.700 nan 8.150 nan 0.000 0.567 6 G N -2.675 106.165 108.800 0.067 0.000 2.489 6 G HA2 0.375 4.335 3.960 -0.000 0.000 0.271 6 G HA3 0.375 4.335 3.960 -0.000 0.000 0.271 6 G C 0.252 175.180 174.900 0.047 0.000 1.427 6 G CA 0.197 45.330 45.100 0.055 0.000 1.057 6 G HN 0.787 nan 8.290 nan 0.000 0.532 7 V N 0.815 120.751 119.914 0.035 0.000 2.942 7 V HA 0.065 4.185 4.120 -0.000 0.000 0.329 7 V C 0.259 176.374 176.094 0.035 0.000 1.467 7 V CA 0.998 63.314 62.300 0.028 0.000 1.555 7 V CB -1.877 29.954 31.823 0.014 0.000 1.204 7 V HN 0.464 nan 8.190 nan 0.000 0.439 8 E N 1.068 121.299 120.200 0.051 0.000 2.185 8 E HA 0.624 4.974 4.350 -0.000 0.000 0.261 8 E C -1.092 175.553 176.600 0.075 0.000 0.879 8 E CA -0.622 55.820 56.400 0.069 0.000 0.756 8 E CB 2.119 31.875 29.700 0.093 0.000 1.152 8 E HN 0.314 nan 8.360 nan 0.000 0.416 9 I N 4.695 125.311 120.570 0.077 0.000 2.583 9 I HA 0.234 4.404 4.170 -0.000 0.000 0.276 9 I C -2.186 173.988 176.117 0.094 0.000 1.089 9 I CA -1.554 59.790 61.300 0.073 0.000 1.103 9 I CB 0.895 38.925 38.000 0.051 0.000 1.209 9 I HN 0.341 nan 8.210 nan 0.000 0.484 10 P HA 0.681 nan 4.420 nan 0.000 0.281 10 P C -0.554 176.797 177.300 0.085 0.000 1.281 10 P CA -0.620 62.572 63.100 0.153 0.000 0.811 10 P CB 1.863 33.670 31.700 0.178 0.000 1.154 11 R N -1.251 119.298 120.500 0.081 0.000 2.909 11 R HA 0.238 4.578 4.340 -0.000 0.000 0.262 11 R C 0.053 176.377 176.300 0.041 0.000 1.095 11 R CA -0.888 55.242 56.100 0.049 0.000 0.965 11 R CB 0.185 30.512 30.300 0.045 0.000 1.300 11 R HN 0.357 nan 8.270 nan 0.000 0.442 12 N N 0.878 119.595 118.700 0.029 0.000 2.608 12 N HA -0.233 4.507 4.740 -0.000 0.000 0.246 12 N C -1.039 174.482 175.510 0.018 0.000 1.162 12 N CA 1.592 54.656 53.050 0.023 0.000 0.736 12 N CB -0.701 37.802 38.487 0.027 0.000 1.078 12 N HN 0.325 nan 8.380 nan 0.000 0.554 13 K N 0.133 120.539 120.400 0.010 0.000 2.502 13 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 13 K C -0.167 176.417 176.600 -0.026 0.000 0.938 13 K CA -0.831 55.452 56.287 -0.007 0.000 0.819 13 K CB 2.355 34.848 32.500 -0.010 0.000 1.333 13 K HN -0.021 nan 8.250 nan 0.000 0.434 14 R N 0.796 121.279 120.500 -0.029 0.000 2.587 14 R HA -0.079 4.261 4.340 -0.000 0.000 0.268 14 R C 1.327 177.598 176.300 -0.048 0.000 0.978 14 R CA 0.230 56.311 56.100 -0.031 0.000 1.097 14 R CB -0.159 30.124 30.300 -0.028 0.000 0.917 14 R HN 0.553 nan 8.270 nan 0.000 0.414 15 V N -0.679 119.217 119.914 -0.030 0.000 3.141 15 V HA -0.147 3.973 4.120 -0.000 0.000 0.265 15 V C 1.478 177.554 176.094 -0.032 0.000 1.126 15 V CA 1.699 63.982 62.300 -0.028 0.000 1.141 15 V CB -0.541 31.279 31.823 -0.004 0.000 0.743 15 V HN 0.788 nan 8.190 nan 0.000 0.492 16 D N 1.044 121.426 120.400 -0.031 0.000 2.269 16 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 16 D C 1.729 177.996 176.300 -0.055 0.000 0.963 16 D CA 1.508 55.494 54.000 -0.024 0.000 0.864 16 D CB -0.214 40.577 40.800 -0.015 0.000 0.936 16 D HN 0.469 nan 8.370 nan 0.000 0.505 17 V N 0.174 120.028 119.914 -0.099 0.000 3.379 17 V HA 0.283 4.402 4.120 -0.000 0.000 0.249 17 V C 2.456 178.355 176.094 -0.325 0.000 1.184 17 V CA 0.623 62.821 62.300 -0.170 0.000 1.106 17 V CB 0.088 31.817 31.823 -0.157 0.000 0.826 17 V HN 0.294 nan 8.190 nan 0.000 0.465 18 A N 0.158 122.820 122.820 -0.263 0.000 2.067 18 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 18 A C 1.992 179.461 177.584 -0.192 0.000 1.158 18 A CA 1.120 52.976 52.037 -0.303 0.000 0.661 18 A CB -0.306 18.615 19.000 -0.132 0.000 0.801 18 A HN 0.370 nan 8.150 nan 0.000 0.452 19 L N -0.024 121.135 121.223 -0.105 0.000 2.478 19 L HA -0.056 4.284 4.340 -0.000 0.000 0.223 19 L C 2.271 179.129 176.870 -0.020 0.000 1.140 19 L CA 1.649 56.477 54.840 -0.020 0.000 0.842 19 L CB -1.712 40.361 42.059 0.024 0.000 0.953 19 L HN 0.371 nan 8.230 nan 0.000 0.452 20 T N -1.153 113.342 114.554 -0.097 0.000 2.708 20 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 20 T C 1.567 176.349 174.700 0.137 0.000 1.037 20 T CA 1.051 63.133 62.100 -0.030 0.000 1.146 20 T CB -0.428 68.381 68.868 -0.098 0.000 0.865 20 T HN 0.322 nan 8.240 nan 0.000 0.435 21 Y N 0.661 120.979 120.300 0.030 0.000 2.809 21 Y HA 0.071 4.621 4.550 -0.000 0.000 0.329 21 Y C 0.097 176.028 175.900 0.051 0.000 1.202 21 Y CA -0.835 57.287 58.100 0.037 0.000 1.334 21 Y CB -0.697 37.781 38.460 0.029 0.000 1.027 21 Y HN 0.175 nan 8.280 nan 0.000 0.512 22 I N -1.394 119.294 120.570 0.196 0.000 2.525 22 I HA 0.112 4.282 4.170 -0.000 0.000 0.301 22 I C -0.240 175.979 176.117 0.170 0.000 0.992 22 I CA -1.188 60.205 61.300 0.155 0.000 1.162 22 I CB 0.803 38.868 38.000 0.107 0.000 1.332 22 I HN -0.055 nan 8.210 nan 0.000 0.458 23 Y N 4.330 124.643 120.300 0.020 0.000 2.377 23 Y HA 0.409 4.959 4.550 -0.000 0.000 0.330 23 Y C 1.325 177.203 175.900 -0.037 0.000 1.108 23 Y CA 0.732 58.828 58.100 -0.006 0.000 1.308 23 Y CB 0.723 39.180 38.460 -0.004 0.000 1.216 23 Y HN 0.821 nan 8.280 nan 0.000 0.518 24 G N 5.312 113.844 108.800 -0.447 0.000 2.157 24 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 24 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 24 G C -0.399 174.271 174.900 -0.384 0.000 0.982 24 G CA 0.070 44.898 45.100 -0.455 0.000 0.650 24 G HN 0.616 nan 8.290 nan 0.000 0.527 25 I N 1.151 121.584 120.570 -0.229 0.000 2.439 25 I HA 0.598 4.768 4.170 -0.000 0.000 0.283 25 I C 0.806 176.852 176.117 -0.117 0.000 1.023 25 I CA -0.358 60.828 61.300 -0.190 0.000 1.100 25 I CB 1.588 39.551 38.000 -0.061 0.000 1.238 25 I HN 0.169 nan 8.210 nan 0.000 0.445 26 G N 3.558 112.270 108.800 -0.146 0.000 2.938 26 G HA2 0.303 4.263 3.960 -0.000 0.000 0.258 26 G HA3 0.303 4.263 3.960 -0.000 0.000 0.258 26 G C 0.532 175.397 174.900 -0.059 0.000 1.356 26 G CA -0.355 44.694 45.100 -0.085 0.000 1.052 26 G HN 0.522 nan 8.290 nan 0.000 0.550 27 K N -0.578 119.798 120.400 -0.039 0.000 2.077 27 K HA -0.162 4.158 4.320 -0.000 0.000 0.213 27 K C 2.503 179.094 176.600 -0.015 0.000 1.051 27 K CA 2.666 58.939 56.287 -0.023 0.000 0.929 27 K CB -0.636 31.854 32.500 -0.016 0.000 0.715 27 K HN 0.449 nan 8.250 nan 0.000 0.451 28 A N 0.595 123.399 122.820 -0.026 0.000 1.826 28 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 28 A C 1.974 179.575 177.584 0.028 0.000 1.212 28 A CA 1.524 53.559 52.037 -0.004 0.000 0.605 28 A CB -0.580 18.408 19.000 -0.020 0.000 0.861 28 A HN 0.354 nan 8.150 nan 0.000 0.447 29 R N -0.033 120.445 120.500 -0.036 0.000 2.388 29 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 29 R C 1.973 178.386 176.300 0.189 0.000 1.156 29 R CA 0.650 56.776 56.100 0.043 0.000 1.036 29 R CB -0.515 29.536 30.300 -0.415 0.000 0.847 29 R HN 0.574 nan 8.270 nan 0.000 0.483 30 A N 1.657 124.532 122.820 0.091 0.000 1.838 30 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 30 A C 1.795 179.444 177.584 0.110 0.000 1.273 30 A CA 0.835 52.927 52.037 0.091 0.000 0.602 30 A CB -0.280 18.737 19.000 0.029 0.000 0.934 30 A HN 0.118 nan 8.150 nan 0.000 0.461 31 K N -0.216 120.228 120.400 0.073 0.000 2.218 31 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 31 K C 1.979 178.635 176.600 0.093 0.000 1.046 31 K CA 1.346 57.671 56.287 0.064 0.000 0.933 31 K CB -0.071 32.454 32.500 0.042 0.000 0.728 31 K HN 0.546 nan 8.250 nan 0.000 0.454 32 E N 0.845 121.130 120.200 0.142 0.000 2.150 32 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 32 E C 1.389 178.138 176.600 0.247 0.000 0.985 32 E CA 1.042 57.556 56.400 0.191 0.000 0.814 32 E CB 0.121 29.979 29.700 0.264 0.000 0.752 32 E HN 0.292 nan 8.360 nan 0.000 0.466 33 A N 0.199 123.207 122.820 0.313 0.000 2.275 33 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 33 A C 2.029 179.712 177.584 0.165 0.000 1.201 33 A CA -0.155 52.131 52.037 0.415 0.000 0.843 33 A CB -0.016 19.291 19.000 0.512 0.000 0.873 33 A HN 0.203 nan 8.150 nan 0.000 0.492 34 L N -0.467 120.812 121.223 0.093 0.000 2.145 34 L HA -0.070 4.270 4.340 -0.000 0.000 0.201 34 L C 2.648 179.503 176.870 -0.025 0.000 1.075 34 L CA 1.415 56.274 54.840 0.030 0.000 0.773 34 L CB -0.386 41.694 42.059 0.034 0.000 0.936 34 L HN 0.659 nan 8.230 nan 0.000 0.451 35 E N -0.225 119.961 120.200 -0.024 0.000 2.274 35 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 35 E C 1.313 177.847 176.600 -0.110 0.000 0.996 35 E CA 0.622 56.993 56.400 -0.049 0.000 0.840 35 E CB -0.034 29.651 29.700 -0.024 0.000 0.772 35 E HN 0.224 nan 8.360 nan 0.000 0.491 36 K N 0.878 121.167 120.400 -0.186 0.000 2.487 36 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 36 K C 1.390 177.709 176.600 -0.469 0.000 1.027 36 K CA 1.182 57.246 56.287 -0.371 0.000 1.054 36 K CB 0.594 32.738 32.500 -0.593 0.000 0.824 36 K HN 0.412 nan 8.250 nan 0.000 0.510 37 T N -4.235 110.140 114.554 -0.298 0.000 3.087 37 T HA 0.224 4.574 4.350 -0.000 0.000 0.283 37 T C 0.799 175.431 174.700 -0.113 0.000 0.956 37 T CA 0.151 62.123 62.100 -0.213 0.000 0.894 37 T CB 0.409 69.189 68.868 -0.146 0.000 1.160 37 T HN 0.163 nan 8.240 nan 0.000 0.532 38 G N 1.906 110.647 108.800 -0.098 0.000 2.392 38 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.256 38 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.256 38 G C -0.396 174.481 174.900 -0.038 0.000 0.920 38 G CA 0.017 45.081 45.100 -0.060 0.000 1.316 38 G HN 0.781 nan 8.290 nan 0.000 0.416 39 I N 0.946 121.500 120.570 -0.026 0.000 2.611 39 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 39 I C 0.053 176.165 176.117 -0.007 0.000 1.184 39 I CA -1.155 60.137 61.300 -0.013 0.000 1.054 39 I CB 1.799 39.797 38.000 -0.005 0.000 1.257 39 I HN 0.365 nan 8.210 nan 0.000 0.435 40 N N 7.641 126.337 118.700 -0.007 0.000 2.356 40 N HA 0.076 4.816 4.740 -0.000 0.000 0.252 40 N C -1.891 173.617 175.510 -0.002 0.000 1.241 40 N CA -0.503 52.544 53.050 -0.005 0.000 0.861 40 N CB 1.003 39.487 38.487 -0.005 0.000 1.075 40 N HN 0.250 nan 8.380 nan 0.000 0.461 41 P HA -0.060 nan 4.420 nan 0.000 0.210 41 P C 0.853 178.151 177.300 -0.005 0.000 1.192 41 P CA 1.884 64.983 63.100 -0.002 0.000 0.913 41 P CB -0.223 31.476 31.700 -0.002 0.000 0.774 42 A N -0.335 122.482 122.820 -0.005 0.000 1.900 42 A HA -0.267 4.053 4.320 -0.000 0.000 0.225 42 A C 1.165 178.746 177.584 -0.004 0.000 1.414 42 A CA 2.801 54.836 52.037 -0.005 0.000 0.702 42 A CB -2.585 16.413 19.000 -0.003 0.000 0.845 42 A HN 0.437 nan 8.150 nan 0.000 0.478 43 T N 0.271 114.823 114.554 -0.003 0.000 2.849 43 T HA 0.280 4.630 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 61.649 62.100 -0.001 0.000 1.161 43 T CB 0.136 69.004 68.868 -0.001 0.000 0.989 43 T HN 0.411 nan 8.240 nan 0.000 0.523 44 R N 2.641 123.141 120.500 -0.000 0.000 2.774 44 R HA 0.169 4.509 4.340 -0.000 0.000 0.269 44 R C 1.616 177.918 176.300 0.003 0.000 1.068 44 R CA -0.596 55.504 56.100 0.000 0.000 1.180 44 R CB -0.045 30.257 30.300 0.003 0.000 1.077 44 R HN 0.571 nan 8.270 nan 0.000 0.513 45 V N 1.639 121.556 119.914 0.004 0.000 2.548 45 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 45 V C 2.539 178.640 176.094 0.012 0.000 1.055 45 V CA 1.561 63.867 62.300 0.009 0.000 1.065 45 V CB -0.613 31.217 31.823 0.013 0.000 0.681 45 V HN 0.735 nan 8.190 nan 0.000 0.462 46 K N 1.501 121.908 120.400 0.012 0.000 2.107 46 K HA -0.227 4.093 4.320 -0.000 0.000 0.211 46 K C -0.043 176.563 176.600 0.011 0.000 1.049 46 K CA 2.169 58.464 56.287 0.013 0.000 0.927 46 K CB -0.115 32.392 32.500 0.012 0.000 0.714 46 K HN 0.766 nan 8.250 nan 0.000 0.452 47 D N 0.575 120.980 120.400 0.008 0.000 2.402 47 D HA 0.329 4.969 4.640 -0.000 0.000 0.252 47 D C -0.481 175.822 176.300 0.006 0.000 1.294 47 D CA -0.633 53.371 54.000 0.007 0.000 0.948 47 D CB 1.039 41.842 40.800 0.006 0.000 1.202 47 D HN 0.249 nan 8.370 nan 0.000 0.561 48 L N -1.844 119.383 121.223 0.007 0.000 2.671 48 L HA 0.764 5.104 4.340 -0.000 0.000 0.259 48 L C -0.964 175.910 176.870 0.006 0.000 1.021 48 L CA -1.035 53.808 54.840 0.006 0.000 0.871 48 L CB 1.910 43.974 42.059 0.008 0.000 1.472 48 L HN 0.099 nan 8.230 nan 0.000 0.410 49 T N 0.703 115.259 114.554 0.005 0.000 2.900 49 T HA 0.107 4.457 4.350 -0.000 0.000 0.307 49 T C 1.015 175.719 174.700 0.006 0.000 1.065 49 T CA -0.335 61.767 62.100 0.004 0.000 1.105 49 T CB 0.914 69.783 68.868 0.001 0.000 0.979 49 T HN 0.673 nan 8.240 nan 0.000 0.544 50 E N 1.391 121.595 120.200 0.006 0.000 2.106 50 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 50 E C 2.410 179.015 176.600 0.008 0.000 0.984 50 E CA 1.150 57.554 56.400 0.008 0.000 0.806 50 E CB -0.610 29.094 29.700 0.007 0.000 0.750 50 E HN 0.737 nan 8.360 nan 0.000 0.458 51 A N 1.741 124.564 122.820 0.005 0.000 1.902 51 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 51 A C 2.031 179.617 177.584 0.003 0.000 1.181 51 A CA 1.447 53.485 52.037 0.002 0.000 0.623 51 A CB -0.491 18.508 19.000 -0.002 0.000 0.818 51 A HN 0.208 nan 8.150 nan 0.000 0.443 52 E N -0.413 119.788 120.200 0.003 0.000 2.265 52 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 52 E C 1.818 178.426 176.600 0.014 0.000 0.996 52 E CA 1.128 57.531 56.400 0.004 0.000 0.832 52 E CB -0.159 29.543 29.700 0.003 0.000 0.756 52 E HN 0.491 nan 8.360 nan 0.000 0.491 53 V N 0.196 120.120 119.914 0.016 0.000 2.326 53 V HA -0.158 3.962 4.120 -0.000 0.000 0.238 53 V C 2.236 178.346 176.094 0.027 0.000 1.038 53 V CA 0.942 63.256 62.300 0.023 0.000 1.032 53 V CB -0.333 31.502 31.823 0.021 0.000 0.675 53 V HN 0.080 nan 8.190 nan 0.000 0.467 54 V N 0.561 120.487 119.914 0.021 0.000 2.546 54 V HA -0.276 3.844 4.120 -0.000 0.000 0.254 54 V C 2.485 178.594 176.094 0.026 0.000 1.076 54 V CA 2.365 64.678 62.300 0.022 0.000 1.087 54 V CB -0.983 30.849 31.823 0.015 0.000 0.674 54 V HN 0.467 nan 8.190 nan 0.000 0.470 55 R N -0.569 119.945 120.500 0.022 0.000 2.080 55 R HA -0.015 4.325 4.340 -0.000 0.000 0.222 55 R C 2.357 178.685 176.300 0.047 0.000 1.107 55 R CA 0.805 56.918 56.100 0.021 0.000 0.980 55 R CB -0.222 30.078 30.300 0.000 0.000 0.879 55 R HN 0.385 nan 8.270 nan 0.000 0.439 56 L N 1.732 122.985 121.223 0.050 0.000 2.012 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 56 L C 2.353 179.288 176.870 0.108 0.000 1.073 56 L CA 1.912 56.801 54.840 0.083 0.000 0.748 56 L CB -0.966 41.131 42.059 0.064 0.000 0.891 56 L HN 0.251 nan 8.230 nan 0.000 0.431 57 R N -0.375 120.169 120.500 0.074 0.000 2.070 57 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 57 R C 2.037 178.373 176.300 0.060 0.000 1.138 57 R CA 1.509 57.647 56.100 0.063 0.000 0.936 57 R CB -0.196 30.132 30.300 0.046 0.000 0.839 57 R HN 0.352 nan 8.270 nan 0.000 0.429 58 E N -0.393 119.842 120.200 0.058 0.000 2.253 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 58 E C 1.498 178.149 176.600 0.085 0.000 1.014 58 E CA 1.362 57.794 56.400 0.054 0.000 0.823 58 E CB -0.231 29.496 29.700 0.046 0.000 0.736 58 E HN 0.418 nan 8.360 nan 0.000 0.478 59 Y N 0.678 120.944 120.300 -0.056 0.000 2.197 59 Y HA -0.127 4.423 4.550 -0.000 0.000 0.281 59 Y C 2.383 178.197 175.900 -0.143 0.000 1.099 59 Y CA 0.910 58.946 58.100 -0.107 0.000 1.092 59 Y CB -0.718 37.684 38.460 -0.098 0.000 1.028 59 Y HN -0.232 nan 8.280 nan 0.000 0.489 60 V N 1.121 120.944 119.914 -0.151 0.000 2.231 60 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 60 V C 2.321 178.354 176.094 -0.102 0.000 1.058 60 V CA 2.545 64.746 62.300 -0.166 0.000 1.022 60 V CB -1.004 30.887 31.823 0.113 0.000 0.640 60 V HN 0.531 nan 8.190 nan 0.000 0.445 61 E N 0.242 120.432 120.200 -0.016 0.000 2.118 61 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 61 E C 1.941 178.520 176.600 -0.036 0.000 0.992 61 E CA 1.856 58.261 56.400 0.008 0.000 0.804 61 E CB -0.071 29.644 29.700 0.025 0.000 0.741 61 E HN 0.741 nan 8.360 nan 0.000 0.458 62 N N -0.454 118.192 118.700 -0.089 0.000 2.173 62 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 62 N C 1.388 176.793 175.510 -0.175 0.000 1.025 62 N CA 1.491 54.483 53.050 -0.097 0.000 0.852 62 N CB -0.374 38.072 38.487 -0.069 0.000 0.998 62 N HN 0.042 nan 8.380 nan 0.000 0.427 63 T N 1.044 115.372 114.554 -0.377 0.000 3.101 63 T HA -0.097 4.253 4.350 -0.000 0.000 0.214 63 T C 0.877 175.390 174.700 -0.312 0.000 1.259 63 T CA 1.492 63.264 62.100 -0.548 0.000 1.832 63 T CB -0.629 67.478 68.868 -1.267 0.000 1.077 63 T HN 0.366 nan 8.240 nan 0.000 0.356 64 W N 2.348 123.544 121.300 -0.172 0.000 1.779 64 W HA 0.668 5.328 4.660 0.000 0.000 0.531 64 W C 0.087 176.553 176.519 -0.089 0.000 2.111 64 W CA -0.731 56.546 57.345 -0.114 0.000 2.396 64 W CB -0.209 29.182 29.460 -0.114 0.000 1.997 64 W HN 0.524 nan 8.180 nan 0.000 0.791 65 K N -0.151 120.429 120.400 0.301 0.000 2.927 65 K HA 0.383 4.703 4.320 -0.000 0.000 0.305 65 K C -1.874 174.746 176.600 0.034 0.000 1.129 65 K CA -0.658 55.714 56.287 0.142 0.000 0.898 65 K CB 0.336 32.899 32.500 0.105 0.000 1.401 65 K HN 0.997 nan 8.250 nan 0.000 0.372 66 L N 1.889 123.121 121.223 0.015 0.000 5.536 66 L HA -0.030 4.310 4.340 -0.000 0.000 0.238 66 L C -0.943 176.003 176.870 0.127 0.000 1.201 66 L CA -0.505 54.377 54.840 0.071 0.000 0.901 66 L CB 0.968 43.086 42.059 0.099 0.000 1.566 66 L HN 1.056 nan 8.230 nan 0.000 0.359 67 E N 2.780 123.106 120.200 0.210 0.000 1.701 67 E HA 0.116 4.466 4.350 -0.000 0.000 0.353 67 E C 0.781 177.470 176.600 0.149 0.000 0.620 67 E CA 2.558 59.108 56.400 0.251 0.000 1.322 67 E CB -0.096 29.698 29.700 0.157 0.000 0.440 67 E HN 1.013 nan 8.360 nan 0.000 0.397 68 G N 3.751 112.643 108.800 0.152 0.000 2.578 68 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.232 68 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.232 68 G C 0.744 175.696 174.900 0.086 0.000 1.176 68 G CA 0.832 45.983 45.100 0.084 0.000 0.968 68 G HN 0.746 nan 8.290 nan 0.000 0.583 69 E N -0.055 120.180 120.200 0.058 0.000 2.755 69 E HA -0.328 4.022 4.350 -0.000 0.000 0.241 69 E C 2.361 178.994 176.600 0.054 0.000 0.977 69 E CA 3.447 59.876 56.400 0.048 0.000 1.398 69 E CB -0.955 28.771 29.700 0.044 0.000 1.343 69 E HN 1.428 nan 8.360 nan 0.000 0.482 70 L N 0.180 121.440 121.223 0.061 0.000 1.970 70 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 70 L C 2.751 179.663 176.870 0.071 0.000 1.071 70 L CA 2.710 57.577 54.840 0.045 0.000 0.751 70 L CB -0.518 41.548 42.059 0.011 0.000 0.889 70 L HN 0.337 nan 8.230 nan 0.000 0.432 71 R N 0.524 121.118 120.500 0.156 0.000 2.105 71 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 71 R C 2.140 178.514 176.300 0.123 0.000 1.135 71 R CA 1.761 58.014 56.100 0.255 0.000 0.967 71 R CB -0.647 29.929 30.300 0.460 0.000 0.861 71 R HN 0.568 nan 8.270 nan 0.000 0.442 72 A N 1.324 124.192 122.820 0.080 0.000 1.845 72 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 72 A C 2.180 179.783 177.584 0.032 0.000 1.195 72 A CA 1.712 53.774 52.037 0.042 0.000 0.616 72 A CB -0.919 18.099 19.000 0.031 0.000 0.832 72 A HN 0.691 nan 8.150 nan 0.000 0.443 73 E N 0.109 120.329 120.200 0.033 0.000 2.118 73 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 73 E C 1.858 178.473 176.600 0.024 0.000 0.992 73 E CA 1.694 58.108 56.400 0.024 0.000 0.804 73 E CB -0.255 29.458 29.700 0.023 0.000 0.741 73 E HN 0.325 nan 8.360 nan 0.000 0.458 74 V N 1.766 121.702 119.914 0.035 0.000 2.237 74 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 74 V C 2.694 178.805 176.094 0.029 0.000 1.046 74 V CA 2.058 64.381 62.300 0.037 0.000 1.007 74 V CB -1.069 30.789 31.823 0.058 0.000 0.638 74 V HN 0.483 nan 8.190 nan 0.000 0.445 75 A N -0.187 122.649 122.820 0.027 0.000 1.978 75 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 75 A C 2.365 179.935 177.584 -0.023 0.000 1.170 75 A CA 2.282 54.316 52.037 -0.005 0.000 0.636 75 A CB -0.718 18.278 19.000 -0.007 0.000 0.810 75 A HN 0.607 nan 8.150 nan 0.000 0.448 76 A N -0.232 122.584 122.820 -0.007 0.000 1.897 76 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 76 A C 2.001 179.581 177.584 -0.006 0.000 1.181 76 A CA 1.418 53.449 52.037 -0.010 0.000 0.620 76 A CB -0.662 18.337 19.000 -0.001 0.000 0.821 76 A HN 0.527 nan 8.150 nan 0.000 0.443 77 N N 0.433 119.137 118.700 0.006 0.000 2.111 77 N HA -0.217 4.523 4.740 -0.000 0.000 0.197 77 N C 1.635 177.155 175.510 0.018 0.000 1.011 77 N CA 2.100 55.160 53.050 0.017 0.000 0.880 77 N CB -0.380 38.123 38.487 0.027 0.000 1.031 77 N HN 0.604 nan 8.380 nan 0.000 0.444 78 I N 0.885 121.454 120.570 -0.001 0.000 2.286 78 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 78 I C 2.521 178.612 176.117 -0.044 0.000 1.115 78 I CA 0.864 62.145 61.300 -0.032 0.000 1.392 78 I CB -0.280 37.604 38.000 -0.194 0.000 1.065 78 I HN 0.135 nan 8.210 nan 0.000 0.418 79 K N 1.497 121.871 120.400 -0.044 0.000 2.147 79 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 79 K C 2.308 178.903 176.600 -0.009 0.000 1.049 79 K CA 1.330 57.597 56.287 -0.033 0.000 0.936 79 K CB -0.110 32.374 32.500 -0.027 0.000 0.722 79 K HN 0.225 nan 8.250 nan 0.000 0.446 80 R N 0.742 121.243 120.500 0.002 0.000 2.096 80 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 80 R C 2.179 178.491 176.300 0.021 0.000 1.127 80 R CA 1.039 57.146 56.100 0.012 0.000 0.968 80 R CB -0.227 30.083 30.300 0.017 0.000 0.861 80 R HN 0.177 nan 8.270 nan 0.000 0.440 81 L N 1.224 122.466 121.223 0.033 0.000 2.450 81 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 81 L C 2.177 179.070 176.870 0.038 0.000 1.149 81 L CA 0.431 55.302 54.840 0.053 0.000 0.816 81 L CB -0.230 41.894 42.059 0.108 0.000 0.932 81 L HN 0.364 nan 8.230 nan 0.000 0.449 82 M N 0.499 120.110 119.600 0.018 0.000 2.608 82 M HA 0.031 4.511 4.480 -0.000 0.000 0.224 82 M C 0.814 177.119 176.300 0.010 0.000 1.204 82 M CA 0.217 55.522 55.300 0.008 0.000 0.984 82 M CB -0.843 31.752 32.600 -0.009 0.000 1.691 82 M HN 0.179 nan 8.290 nan 0.000 0.469 83 D N 2.444 122.853 120.400 0.016 0.000 1.589 83 D HA -0.234 4.406 4.640 -0.000 0.000 0.313 83 D C 1.394 177.703 176.300 0.014 0.000 1.383 83 D CA 1.277 55.286 54.000 0.015 0.000 1.143 83 D CB -0.425 40.387 40.800 0.020 0.000 2.125 83 D HN 0.396 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 1.034 177.163 176.117 0.020 0.000 1.302 84 I CA 0.708 62.018 61.300 0.016 0.000 1.122 84 I CB -0.354 37.656 38.000 0.017 0.000 1.013 84 I HN 0.666 nan 8.210 nan 0.000 0.405 85 G N 2.754 111.568 108.800 0.024 0.000 2.599 85 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.440 85 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.440 85 G C -0.052 174.873 174.900 0.041 0.000 1.018 85 G CA -0.430 44.686 45.100 0.027 0.000 1.311 85 G HN 0.345 nan 8.290 nan 0.000 0.604 86 C N 1.015 120.342 119.300 0.046 0.000 2.459 86 C HA 0.692 5.152 4.460 -0.000 0.000 0.374 86 C C 1.729 176.770 174.990 0.085 0.000 1.241 86 C CA -0.683 58.378 59.018 0.071 0.000 2.352 86 C CB 0.576 28.354 27.740 0.064 0.000 2.490 86 C HN 0.901 nan 8.230 nan 0.000 0.583 87 Y N 1.187 121.490 120.300 0.004 0.000 2.298 87 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 87 Y C 2.580 178.473 175.900 -0.011 0.000 1.164 87 Y CA 1.936 60.034 58.100 -0.003 0.000 1.229 87 Y CB -0.287 38.167 38.460 -0.008 0.000 0.977 87 Y HN 0.752 nan 8.280 nan 0.000 0.538 88 R N -0.963 119.547 120.500 0.017 0.000 2.127 88 R HA 0.016 4.356 4.340 -0.000 0.000 0.217 88 R C 2.577 178.840 176.300 -0.060 0.000 1.074 88 R CA 0.761 56.819 56.100 -0.069 0.000 0.991 88 R CB -0.552 29.755 30.300 0.012 0.000 0.895 88 R HN 0.459 nan 8.270 nan 0.000 0.450 89 G N 1.524 110.328 108.800 0.006 0.000 2.414 89 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 89 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 89 G C 0.796 175.709 174.900 0.022 0.000 1.188 89 G CA 0.337 45.468 45.100 0.052 0.000 0.783 89 G HN 0.016 nan 8.290 nan 0.000 0.537 90 L N -1.651 119.538 121.223 -0.057 0.000 2.470 90 L HA 0.278 4.618 4.340 -0.000 0.000 0.243 90 L C 1.707 178.468 176.870 -0.181 0.000 1.227 90 L CA -0.666 54.119 54.840 -0.092 0.000 0.824 90 L CB 0.199 42.194 42.059 -0.106 0.000 1.175 90 L HN 0.212 nan 8.230 nan 0.000 0.503 91 R N -1.057 119.333 120.500 -0.183 0.000 3.902 91 R HA -0.276 4.064 4.340 -0.000 0.000 0.445 91 R C 1.347 177.597 176.300 -0.083 0.000 0.709 91 R CA 2.204 58.176 56.100 -0.215 0.000 1.607 91 R CB -1.688 28.343 30.300 -0.448 0.000 2.233 91 R HN 0.826 nan 8.270 nan 0.000 0.430 92 H N -0.606 118.392 119.070 -0.121 0.000 2.557 92 H HA 0.199 4.755 4.556 -0.000 0.000 0.281 92 H C 1.845 177.138 175.328 -0.058 0.000 0.990 92 H CA 0.252 56.255 56.048 -0.076 0.000 1.278 92 H CB 0.483 30.206 29.762 -0.064 0.000 1.451 92 H HN -0.057 nan 8.280 nan 0.000 0.516 93 R N 0.696 121.235 120.500 0.064 0.000 2.066 93 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 93 R C 1.297 177.598 176.300 0.003 0.000 1.131 93 R CA 1.040 57.146 56.100 0.011 0.000 0.955 93 R CB -0.025 30.273 30.300 -0.003 0.000 0.851 93 R HN 0.054 nan 8.270 nan 0.000 0.432 94 R N -0.358 120.140 120.500 -0.003 0.000 2.555 94 R HA 0.260 4.600 4.340 -0.000 0.000 0.272 94 R C 0.004 176.304 176.300 0.000 0.000 1.089 94 R CA 0.502 56.598 56.100 -0.008 0.000 1.126 94 R CB 0.157 30.445 30.300 -0.019 0.000 1.250 94 R HN 0.311 nan 8.270 nan 0.000 0.551 95 G N 1.281 110.094 108.800 0.021 0.000 2.357 95 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.282 95 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.282 95 G C -0.379 174.531 174.900 0.017 0.000 0.910 95 G CA 0.389 45.511 45.100 0.036 0.000 1.267 95 G HN 0.271 nan 8.290 nan 0.000 0.476 96 L N 1.023 122.244 121.223 -0.003 0.000 2.401 96 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 96 L C -1.949 174.882 176.870 -0.065 0.000 0.991 96 L CA -2.757 52.064 54.840 -0.032 0.000 0.818 96 L CB 2.637 44.669 42.059 -0.046 0.000 1.321 96 L HN -0.047 nan 8.230 nan 0.000 0.413 97 P HA -0.094 nan 4.420 nan 0.000 0.253 97 P C 0.356 177.597 177.300 -0.098 0.000 1.159 97 P CA 0.224 63.289 63.100 -0.059 0.000 0.779 97 P CB 0.360 32.047 31.700 -0.023 0.000 0.745 98 V N 3.962 123.775 119.914 -0.168 0.000 3.415 98 V HA 0.122 4.242 4.120 -0.000 0.000 0.325 98 V C 1.721 177.783 176.094 -0.054 0.000 1.313 98 V CA 0.504 62.687 62.300 -0.196 0.000 1.228 98 V CB -1.293 30.306 31.823 -0.374 0.000 1.131 98 V HN 0.483 nan 8.190 nan 0.000 0.433 99 R N 1.190 121.681 120.500 -0.014 0.000 2.546 99 R HA 0.331 4.671 4.340 -0.000 0.000 0.320 99 R C 1.047 177.378 176.300 0.052 0.000 1.021 99 R CA 0.324 56.435 56.100 0.019 0.000 1.088 99 R CB 0.890 31.189 30.300 -0.003 0.000 1.278 99 R HN 0.542 nan 8.270 nan 0.000 0.557 100 G N 2.578 111.440 108.800 0.103 0.000 2.292 100 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 100 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 100 G C -0.413 174.517 174.900 0.050 0.000 0.657 100 G CA 0.304 45.467 45.100 0.105 0.000 1.036 100 G HN 0.376 nan 8.290 nan 0.000 0.309 101 Q N -0.189 119.637 119.800 0.044 0.000 2.857 101 Q HA 0.630 4.970 4.340 -0.000 0.000 0.319 101 Q C 0.185 176.198 176.000 0.023 0.000 0.963 101 Q CA -1.387 54.431 55.803 0.025 0.000 0.770 101 Q CB 1.051 29.799 28.738 0.016 0.000 1.492 101 Q HN 0.331 nan 8.270 nan 0.000 0.493 102 R N 1.620 122.129 120.500 0.015 0.000 2.488 102 R HA 0.054 4.394 4.340 -0.000 0.000 0.306 102 R C 0.570 176.877 176.300 0.013 0.000 1.271 102 R CA 0.634 56.742 56.100 0.013 0.000 1.022 102 R CB -0.520 29.785 30.300 0.008 0.000 1.054 102 R HN 0.782 nan 8.270 nan 0.000 0.500 103 T N -0.185 114.379 114.554 0.016 0.000 3.065 103 T HA 0.012 4.362 4.350 -0.000 0.000 0.252 103 T C 1.542 176.248 174.700 0.011 0.000 1.099 103 T CA 0.127 62.236 62.100 0.014 0.000 1.063 103 T CB -0.078 68.802 68.868 0.019 0.000 0.948 103 T HN 0.527 nan 8.240 nan 0.000 0.506 104 R N 1.870 122.377 120.500 0.011 0.000 2.316 104 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 104 R C 1.045 177.349 176.300 0.006 0.000 1.029 104 R CA 1.285 57.390 56.100 0.009 0.000 1.018 104 R CB -0.105 30.200 30.300 0.008 0.000 0.888 104 R HN 0.660 nan 8.270 nan 0.000 0.471 105 T N -3.355 111.203 114.554 0.006 0.000 2.606 105 T HA 0.178 4.528 4.350 -0.000 0.000 0.232 105 T C -0.712 173.991 174.700 0.004 0.000 0.853 105 T CA -0.867 61.236 62.100 0.005 0.000 1.301 105 T CB -0.101 68.769 68.868 0.004 0.000 1.633 105 T HN 0.082 nan 8.240 nan 0.000 0.448 106 N N 1.646 120.348 118.700 0.004 0.000 2.121 106 N HA 0.284 5.024 4.740 -0.000 0.000 0.260 106 N C 0.615 176.127 175.510 0.004 0.000 1.229 106 N CA 1.101 54.153 53.050 0.003 0.000 0.830 106 N CB 0.167 38.656 38.487 0.003 0.000 1.073 106 N HN 1.266 nan 8.380 nan 0.000 0.465 107 A N 0.421 123.243 122.820 0.003 0.000 2.413 107 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 107 A C 1.408 178.993 177.584 0.002 0.000 2.888 107 A CA -0.222 51.816 52.037 0.003 0.000 1.570 107 A CB -0.436 18.566 19.000 0.003 0.000 0.161 107 A HN 0.414 nan 8.150 nan 0.000 0.550 108 R N 0.791 121.293 120.500 0.002 0.000 2.119 108 R HA -0.120 4.220 4.340 -0.000 0.000 0.246 108 R C 2.006 178.307 176.300 0.002 0.000 1.146 108 R CA 2.483 58.584 56.100 0.002 0.000 0.962 108 R CB -1.540 28.761 30.300 0.001 0.000 0.863 108 R HN 0.579 nan 8.270 nan 0.000 0.442 109 T N 0.186 114.742 114.554 0.003 0.000 2.684 109 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 109 T C 1.661 176.365 174.700 0.006 0.000 1.032 109 T CA 1.986 64.088 62.100 0.004 0.000 1.155 109 T CB -0.159 68.712 68.868 0.005 0.000 0.857 109 T HN 0.304 nan 8.240 nan 0.000 0.457 110 R N -0.142 120.361 120.500 0.006 0.000 2.365 110 R HA 0.241 4.581 4.340 -0.000 0.000 0.223 110 R C 0.246 176.550 176.300 0.006 0.000 0.899 110 R CA 0.039 56.144 56.100 0.009 0.000 1.059 110 R CB 0.505 30.810 30.300 0.007 0.000 1.086 110 R HN 0.175 nan 8.270 nan 0.000 0.522 111 K N 0.632 121.034 120.400 0.003 0.000 2.307 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.263 111 K C -0.274 176.327 176.600 0.001 0.000 0.973 111 K CA -0.387 55.901 56.287 0.002 0.000 0.846 111 K CB 1.855 34.355 32.500 0.001 0.000 1.100 111 K HN 0.063 nan 8.250 nan 0.000 0.438 112 G N 4.846 113.646 108.800 -0.000 0.000 2.351 112 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.231 112 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.231 112 G C -1.661 173.238 174.900 -0.002 0.000 1.163 112 G CA -0.855 44.244 45.100 -0.002 0.000 0.861 112 G HN 0.491 nan 8.290 nan 0.000 0.500 113 P HA -0.256 nan 4.420 nan 0.000 0.257 113 P C 0.562 177.862 177.300 -0.001 0.000 0.804 113 P CA 1.271 64.370 63.100 -0.002 0.000 1.101 113 P CB 0.071 31.770 31.700 -0.003 0.000 0.807 114 R N -1.963 118.536 120.500 -0.001 0.000 2.563 114 R HA 0.242 4.582 4.340 -0.000 0.000 0.262 114 R C -1.082 175.217 176.300 -0.001 0.000 1.128 114 R CA -0.756 55.344 56.100 -0.001 0.000 0.969 114 R CB 1.477 31.777 30.300 -0.001 0.000 1.251 114 R HN -0.055 nan 8.270 nan 0.000 0.442 115 K N 1.853 122.253 120.400 -0.001 0.000 2.457 115 K HA 0.192 4.512 4.320 -0.000 0.000 0.226 115 K C 0.730 177.330 176.600 -0.000 0.000 1.114 115 K CA -0.179 56.108 56.287 -0.001 0.000 1.089 115 K CB 0.547 33.047 32.500 -0.001 0.000 1.739 115 K HN 0.521 nan 8.250 nan 0.000 0.473 116 T N -0.573 113.981 114.554 -0.000 0.000 2.684 116 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 116 T C 0.735 175.435 174.700 -0.000 0.000 1.032 116 T CA 1.080 63.179 62.100 -0.000 0.000 1.155 116 T CB -0.474 68.394 68.868 -0.000 0.000 0.857 116 T HN 0.278 nan 8.240 nan 0.000 0.457 117 V N 2.132 122.045 119.914 -0.000 0.000 3.067 117 V HA 0.188 4.308 4.120 -0.000 0.000 0.285 117 V C 0.484 176.578 176.094 0.000 0.000 1.308 117 V CA 0.518 62.818 62.300 -0.000 0.000 1.374 117 V CB -1.997 29.826 31.823 -0.000 0.000 0.808 117 V HN 0.833 nan 8.190 nan 0.000 0.448 118 A N 3.216 126.036 122.820 0.000 0.000 2.696 118 A HA 0.977 5.297 4.320 -0.000 0.000 0.296 118 A C -0.077 177.508 177.584 0.000 0.000 1.043 118 A CA 0.105 52.142 52.037 0.000 0.000 0.574 118 A CB 0.792 19.792 19.000 0.001 0.000 1.509 118 A HN 2.363 nan 8.150 nan 0.000 0.670 119 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