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 3knn_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 0.039 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 R N 0.297 120.818 120.500 0.035 0.000 2.538 3 R HA 0.422 4.762 4.340 -0.000 0.000 0.282 3 R C 0.203 176.527 176.300 0.040 0.000 1.009 3 R CA 0.891 57.014 56.100 0.037 0.000 1.063 3 R CB 0.275 30.592 30.300 0.029 0.000 0.945 3 R HN 0.558 nan 8.270 nan 0.000 0.414 4 I N 0.795 121.393 120.570 0.047 0.000 3.731 4 I HA 0.331 4.500 4.170 -0.000 0.000 0.154 4 I C 0.445 176.592 176.117 0.052 0.000 0.485 4 I CA -1.051 60.280 61.300 0.052 0.000 2.951 4 I CB -0.345 37.693 38.000 0.064 0.000 1.410 4 I HN 0.575 nan 8.210 nan 0.000 0.506 5 A N 0.584 123.442 122.820 0.064 0.000 2.409 5 A HA 0.448 4.768 4.320 -0.000 0.000 0.246 5 A C 1.194 178.810 177.584 0.054 0.000 1.099 5 A CA 0.597 52.672 52.037 0.064 0.000 0.789 5 A CB -0.921 18.133 19.000 0.089 0.000 1.053 5 A HN 1.049 nan 8.150 nan 0.000 0.503 6 G N -1.143 107.684 108.800 0.044 0.000 2.805 6 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.360 6 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.360 6 G C 0.810 175.727 174.900 0.028 0.000 1.164 6 G CA 2.340 47.458 45.100 0.030 0.000 0.954 6 G HN 1.838 nan 8.290 nan 0.000 0.597 7 V N 0.242 120.176 119.914 0.033 0.000 3.605 7 V HA 0.177 4.296 4.120 -0.000 0.000 0.262 7 V C 0.417 176.534 176.094 0.040 0.000 1.741 7 V CA 0.612 62.931 62.300 0.031 0.000 1.097 7 V CB 0.384 32.219 31.823 0.021 0.000 0.934 7 V HN 0.643 nan 8.190 nan 0.000 0.373 8 E N 1.848 122.077 120.200 0.049 0.000 3.131 8 E HA -0.072 4.278 4.350 -0.000 0.000 0.258 8 E C -0.466 176.177 176.600 0.070 0.000 0.901 8 E CA 0.689 57.127 56.400 0.064 0.000 0.964 8 E CB 0.327 30.079 29.700 0.086 0.000 0.903 8 E HN 0.467 nan 8.360 nan 0.000 0.537 9 I N 6.611 127.221 120.570 0.068 0.000 2.377 9 I HA 0.172 4.342 4.170 -0.000 0.000 0.282 9 I C -1.787 174.387 176.117 0.094 0.000 1.091 9 I CA -2.008 59.333 61.300 0.068 0.000 1.207 9 I CB 0.438 38.468 38.000 0.049 0.000 1.429 9 I HN 0.242 nan 8.210 nan 0.000 0.491 10 P HA 0.313 nan 4.420 nan 0.000 0.272 10 P C -0.573 176.788 177.300 0.102 0.000 1.230 10 P CA -0.135 63.061 63.100 0.160 0.000 0.788 10 P CB 1.375 33.137 31.700 0.103 0.000 0.949 11 R N -0.013 120.554 120.500 0.112 0.000 2.870 11 R HA 0.276 4.616 4.340 -0.000 0.000 0.262 11 R C 0.821 177.154 176.300 0.054 0.000 1.112 11 R CA -0.943 55.199 56.100 0.069 0.000 0.976 11 R CB 0.256 30.597 30.300 0.067 0.000 1.261 11 R HN 0.313 nan 8.270 nan 0.000 0.453 12 N N 0.662 119.385 118.700 0.039 0.000 2.231 12 N HA -0.256 4.484 4.740 -0.000 0.000 0.232 12 N C -0.927 174.596 175.510 0.022 0.000 1.357 12 N CA 1.659 54.727 53.050 0.030 0.000 0.795 12 N CB -0.462 38.045 38.487 0.033 0.000 1.266 12 N HN 0.305 nan 8.380 nan 0.000 0.616 13 K N 1.009 121.416 120.400 0.012 0.000 2.545 13 K HA 0.207 4.527 4.320 -0.000 0.000 0.252 13 K C -0.316 176.261 176.600 -0.038 0.000 0.948 13 K CA -0.778 55.505 56.287 -0.007 0.000 0.827 13 K CB 2.114 34.615 32.500 0.001 0.000 1.128 13 K HN 0.167 nan 8.250 nan 0.000 0.429 14 R N 1.169 121.652 120.500 -0.029 0.000 2.820 14 R HA -0.148 4.192 4.340 -0.000 0.000 0.244 14 R C 0.899 177.165 176.300 -0.056 0.000 0.843 14 R CA 0.321 56.401 56.100 -0.033 0.000 1.065 14 R CB -0.687 29.598 30.300 -0.025 0.000 0.915 14 R HN 0.503 nan 8.270 nan 0.000 0.407 15 V N -0.153 119.738 119.914 -0.040 0.000 2.439 15 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 15 V C 1.687 177.748 176.094 -0.055 0.000 1.074 15 V CA 2.026 64.300 62.300 -0.042 0.000 1.076 15 V CB -0.957 30.861 31.823 -0.009 0.000 0.664 15 V HN 0.961 nan 8.190 nan 0.000 0.461 16 D N -0.077 120.297 120.400 -0.044 0.000 2.403 16 D HA -0.062 4.578 4.640 -0.000 0.000 0.227 16 D C 1.441 177.692 176.300 -0.081 0.000 0.995 16 D CA 1.155 55.130 54.000 -0.041 0.000 0.928 16 D CB 0.140 40.926 40.800 -0.024 0.000 0.887 16 D HN 0.472 nan 8.370 nan 0.000 0.529 17 V N -0.454 119.376 119.914 -0.141 0.000 3.251 17 V HA 0.240 4.360 4.120 -0.000 0.000 0.239 17 V C 2.299 178.112 176.094 -0.467 0.000 1.332 17 V CA 0.516 62.671 62.300 -0.242 0.000 1.224 17 V CB 0.193 31.887 31.823 -0.215 0.000 1.004 17 V HN 0.267 nan 8.190 nan 0.000 0.464 18 A N 0.540 123.126 122.820 -0.390 0.000 1.908 18 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 18 A C 2.081 179.511 177.584 -0.255 0.000 1.181 18 A CA 1.641 53.425 52.037 -0.422 0.000 0.627 18 A CB -0.508 18.394 19.000 -0.163 0.000 0.818 18 A HN 0.351 nan 8.150 nan 0.000 0.445 19 L N 0.027 121.170 121.223 -0.134 0.000 2.013 19 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 19 L C 2.704 179.558 176.870 -0.026 0.000 1.073 19 L CA 2.605 57.423 54.840 -0.037 0.000 0.753 19 L CB -2.096 39.960 42.059 -0.005 0.000 0.890 19 L HN 0.420 nan 8.230 nan 0.000 0.432 20 T N -1.216 113.288 114.554 -0.084 0.000 2.737 20 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 20 T C 1.739 176.515 174.700 0.127 0.000 1.040 20 T CA 1.113 63.201 62.100 -0.021 0.000 1.142 20 T CB -0.514 68.327 68.868 -0.045 0.000 0.861 20 T HN 0.365 nan 8.240 nan 0.000 0.456 21 Y N 0.725 121.029 120.300 0.007 0.000 2.738 21 Y HA 0.020 4.569 4.550 -0.000 0.000 0.293 21 Y C 0.854 176.775 175.900 0.036 0.000 1.156 21 Y CA -0.431 57.680 58.100 0.019 0.000 1.410 21 Y CB -0.670 37.803 38.460 0.022 0.000 0.966 21 Y HN 0.257 nan 8.280 nan 0.000 0.568 22 I N -0.706 119.974 120.570 0.184 0.000 2.488 22 I HA 0.026 4.196 4.170 -0.000 0.000 0.299 22 I C -0.318 175.875 176.117 0.128 0.000 0.984 22 I CA -0.972 60.415 61.300 0.146 0.000 1.250 22 I CB 0.807 38.875 38.000 0.113 0.000 1.389 22 I HN -0.111 nan 8.210 nan 0.000 0.488 23 Y N 4.429 124.748 120.300 0.031 0.000 2.486 23 Y HA 0.454 5.004 4.550 -0.000 0.000 0.348 23 Y C 0.896 176.788 175.900 -0.013 0.000 1.000 23 Y CA 0.458 58.562 58.100 0.008 0.000 1.253 23 Y CB 0.338 38.803 38.460 0.008 0.000 1.140 23 Y HN 0.772 nan 8.280 nan 0.000 0.526 24 G N 4.747 113.377 108.800 -0.284 0.000 2.229 24 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.189 24 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.189 24 G C -0.733 174.006 174.900 -0.269 0.000 1.000 24 G CA -0.132 44.828 45.100 -0.234 0.000 0.663 24 G HN 0.507 nan 8.290 nan 0.000 0.493 25 I N 1.584 122.041 120.570 -0.190 0.000 2.406 25 I HA 0.734 4.904 4.170 -0.000 0.000 0.290 25 I C 0.917 176.944 176.117 -0.150 0.000 0.999 25 I CA 0.120 61.310 61.300 -0.183 0.000 1.124 25 I CB 1.686 39.654 38.000 -0.054 0.000 1.289 25 I HN 0.219 nan 8.210 nan 0.000 0.441 26 G N 3.603 112.299 108.800 -0.173 0.000 3.175 26 G HA2 0.307 4.267 3.960 -0.000 0.000 0.153 26 G HA3 0.307 4.267 3.960 -0.000 0.000 0.153 26 G C 0.405 175.251 174.900 -0.090 0.000 1.216 26 G CA -0.227 44.799 45.100 -0.124 0.000 0.943 26 G HN 0.414 nan 8.290 nan 0.000 0.611 27 K N -0.582 119.772 120.400 -0.076 0.000 2.243 27 K HA 0.339 4.659 4.320 -0.000 0.000 0.201 27 K C 2.132 178.704 176.600 -0.047 0.000 1.051 27 K CA 1.523 57.778 56.287 -0.053 0.000 0.970 27 K CB -0.238 32.237 32.500 -0.042 0.000 0.755 27 K HN 0.367 nan 8.250 nan 0.000 0.465 28 A N 0.795 123.573 122.820 -0.069 0.000 1.903 28 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 28 A C 1.871 179.422 177.584 -0.056 0.000 1.387 28 A CA 0.920 52.921 52.037 -0.059 0.000 0.604 28 A CB -0.647 18.302 19.000 -0.085 0.000 1.043 28 A HN 0.245 nan 8.150 nan 0.000 0.481 29 R N -0.178 120.216 120.500 -0.175 0.000 2.228 29 R HA -0.251 4.089 4.340 -0.000 0.000 0.259 29 R C 2.196 178.528 176.300 0.053 0.000 1.183 29 R CA 1.200 57.147 56.100 -0.255 0.000 1.002 29 R CB -0.571 29.235 30.300 -0.823 0.000 0.879 29 R HN 0.572 nan 8.270 nan 0.000 0.467 30 A N 1.492 124.320 122.820 0.012 0.000 1.832 30 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 30 A C 1.762 179.410 177.584 0.107 0.000 1.200 30 A CA 1.232 53.309 52.037 0.066 0.000 0.610 30 A CB -0.265 18.737 19.000 0.003 0.000 0.842 30 A HN 0.194 nan 8.150 nan 0.000 0.444 31 K N -0.149 120.293 120.400 0.068 0.000 2.519 31 K HA -0.117 4.203 4.320 -0.000 0.000 0.196 31 K C 1.720 178.391 176.600 0.119 0.000 1.041 31 K CA 1.125 57.457 56.287 0.074 0.000 0.954 31 K CB 0.002 32.525 32.500 0.039 0.000 0.774 31 K HN 0.740 nan 8.250 nan 0.000 0.480 32 E N 0.585 120.899 120.200 0.189 0.000 2.250 32 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 32 E C 1.570 178.403 176.600 0.389 0.000 0.986 32 E CA 0.389 56.952 56.400 0.272 0.000 0.849 32 E CB 0.179 30.099 29.700 0.366 0.000 0.797 32 E HN 0.278 nan 8.360 nan 0.000 0.482 33 A N 0.516 123.594 122.820 0.430 0.000 2.178 33 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 33 A C 1.784 179.520 177.584 0.254 0.000 1.157 33 A CA 0.034 52.390 52.037 0.532 0.000 0.780 33 A CB -0.036 19.234 19.000 0.450 0.000 0.828 33 A HN 0.259 nan 8.150 nan 0.000 0.476 34 L N -0.495 120.827 121.223 0.164 0.000 2.567 34 L HA 0.025 4.364 4.340 -0.000 0.000 0.225 34 L C 2.184 179.082 176.870 0.048 0.000 1.119 34 L CA 1.073 55.964 54.840 0.085 0.000 0.871 34 L CB -0.068 42.030 42.059 0.064 0.000 1.036 34 L HN 0.720 nan 8.230 nan 0.000 0.459 35 E N -1.130 119.100 120.200 0.050 0.000 2.288 35 E HA -0.001 4.349 4.350 -0.000 0.000 0.200 35 E C 1.521 178.094 176.600 -0.046 0.000 0.880 35 E CA -0.398 56.009 56.400 0.010 0.000 0.971 35 E CB 0.033 29.750 29.700 0.027 0.000 0.954 35 E HN -0.025 nan 8.360 nan 0.000 0.489 36 K N 1.171 121.519 120.400 -0.086 0.000 2.442 36 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 36 K C 1.577 177.966 176.600 -0.350 0.000 1.044 36 K CA 1.682 57.799 56.287 -0.282 0.000 0.948 36 K CB 0.041 32.201 32.500 -0.567 0.000 0.762 36 K HN 0.477 nan 8.250 nan 0.000 0.472 37 T N -3.601 110.825 114.554 -0.214 0.000 3.275 37 T HA 0.244 4.594 4.350 -0.000 0.000 0.298 37 T C 0.626 175.286 174.700 -0.067 0.000 0.988 37 T CA 0.104 62.113 62.100 -0.153 0.000 0.936 37 T CB 0.177 68.983 68.868 -0.104 0.000 1.159 37 T HN 0.173 nan 8.240 nan 0.000 0.519 38 G N 2.013 110.780 108.800 -0.055 0.000 2.528 38 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.231 38 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.231 38 G C -0.271 174.621 174.900 -0.012 0.000 0.143 38 G CA 0.262 45.345 45.100 -0.027 0.000 1.122 38 G HN 0.808 nan 8.290 nan 0.000 0.525 39 I N 2.056 122.626 120.570 0.001 0.000 2.588 39 I HA 0.048 4.218 4.170 -0.000 0.000 0.278 39 I C 0.134 176.256 176.117 0.008 0.000 1.144 39 I CA -1.153 60.151 61.300 0.005 0.000 1.074 39 I CB 1.447 39.455 38.000 0.014 0.000 1.235 39 I HN 0.483 nan 8.210 nan 0.000 0.472 40 N N 8.258 126.960 118.700 0.003 0.000 2.202 40 N HA -0.074 4.666 4.740 -0.000 0.000 0.283 40 N C -1.709 173.804 175.510 0.004 0.000 1.391 40 N CA -0.379 52.673 53.050 0.003 0.000 0.910 40 N CB 0.637 39.124 38.487 0.001 0.000 1.267 40 N HN 0.267 nan 8.380 nan 0.000 0.493 41 P HA -0.324 nan 4.420 nan 0.000 0.212 41 P C 0.956 178.254 177.300 -0.004 0.000 1.128 41 P CA 2.729 65.830 63.100 0.002 0.000 0.961 41 P CB -0.192 31.509 31.700 0.002 0.000 0.782 42 A N -1.243 121.575 122.820 -0.004 0.000 2.054 42 A HA -0.270 4.050 4.320 -0.000 0.000 0.225 42 A C 1.131 178.712 177.584 -0.004 0.000 1.209 42 A CA 2.348 54.382 52.037 -0.005 0.000 0.678 42 A CB -2.393 16.605 19.000 -0.003 0.000 0.823 42 A HN 0.492 nan 8.150 nan 0.000 0.484 43 T N -0.327 114.225 114.554 -0.002 0.000 2.829 43 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 43 T C 0.473 175.172 174.700 -0.002 0.000 0.970 43 T CA -0.774 61.326 62.100 -0.001 0.000 1.168 43 T CB 0.414 69.283 68.868 0.001 0.000 0.911 43 T HN 0.361 nan 8.240 nan 0.000 0.535 44 R N 2.591 123.090 120.500 -0.001 0.000 3.016 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.285 44 R C 1.767 178.068 176.300 0.001 0.000 1.041 44 R CA -0.377 55.722 56.100 -0.001 0.000 1.196 44 R CB -0.357 29.946 30.300 0.004 0.000 1.160 44 R HN 0.604 nan 8.270 nan 0.000 0.530 45 V N 1.341 121.257 119.914 0.003 0.000 2.591 45 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 45 V C 2.168 178.269 176.094 0.013 0.000 1.053 45 V CA 2.042 64.347 62.300 0.008 0.000 1.068 45 V CB -0.557 31.273 31.823 0.012 0.000 0.689 45 V HN 0.709 nan 8.190 nan 0.000 0.462 46 K N 1.098 121.506 120.400 0.014 0.000 2.217 46 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 46 K C -0.176 176.431 176.600 0.011 0.000 1.051 46 K CA 1.164 57.459 56.287 0.014 0.000 0.952 46 K CB -0.352 32.156 32.500 0.014 0.000 0.736 46 K HN 0.431 nan 8.250 nan 0.000 0.453 47 D N 2.928 123.333 120.400 0.009 0.000 2.347 47 D HA 0.376 5.016 4.640 -0.000 0.000 0.235 47 D C -0.485 175.819 176.300 0.008 0.000 1.149 47 D CA -0.186 53.818 54.000 0.008 0.000 0.850 47 D CB 0.844 41.648 40.800 0.006 0.000 1.061 47 D HN 0.334 nan 8.370 nan 0.000 0.487 48 L N -0.681 120.546 121.223 0.008 0.000 5.111 48 L HA 0.174 4.514 4.340 -0.000 0.000 0.247 48 L C -0.731 176.144 176.870 0.009 0.000 1.105 48 L CA -1.081 53.764 54.840 0.008 0.000 0.992 48 L CB -0.471 41.594 42.059 0.010 0.000 1.726 48 L HN 0.217 nan 8.230 nan 0.000 0.430 49 T N 1.117 115.675 114.554 0.006 0.000 2.560 49 T HA 0.069 4.419 4.350 -0.000 0.000 0.354 49 T C 1.196 175.901 174.700 0.008 0.000 1.051 49 T CA 0.353 62.457 62.100 0.006 0.000 1.032 49 T CB 0.570 69.440 68.868 0.003 0.000 1.057 49 T HN 0.772 nan 8.240 nan 0.000 0.529 50 E N 0.342 120.547 120.200 0.007 0.000 2.122 50 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 50 E C 2.493 179.098 176.600 0.008 0.000 0.977 50 E CA 1.006 57.411 56.400 0.009 0.000 0.820 50 E CB -0.997 28.707 29.700 0.008 0.000 0.770 50 E HN 0.672 nan 8.360 nan 0.000 0.462 51 A N 1.935 124.757 122.820 0.004 0.000 1.986 51 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 51 A C 2.020 179.606 177.584 0.002 0.000 1.171 51 A CA 1.889 53.927 52.037 0.001 0.000 0.640 51 A CB -0.422 18.576 19.000 -0.002 0.000 0.811 51 A HN 0.324 nan 8.150 nan 0.000 0.451 52 E N -0.636 119.567 120.200 0.005 0.000 2.030 52 E HA -0.028 4.322 4.350 -0.000 0.000 0.189 52 E C 1.987 178.597 176.600 0.017 0.000 0.974 52 E CA 0.838 57.243 56.400 0.008 0.000 0.807 52 E CB -0.482 29.223 29.700 0.008 0.000 0.771 52 E HN 0.277 nan 8.360 nan 0.000 0.451 53 V N 1.996 121.921 119.914 0.018 0.000 2.231 53 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 53 V C 2.493 178.604 176.094 0.028 0.000 1.054 53 V CA 1.882 64.197 62.300 0.025 0.000 1.015 53 V CB -0.606 31.230 31.823 0.022 0.000 0.638 53 V HN 0.127 nan 8.190 nan 0.000 0.444 54 V N 0.148 120.075 119.914 0.022 0.000 2.233 54 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 54 V C 2.522 178.632 176.094 0.026 0.000 1.050 54 V CA 2.621 64.934 62.300 0.022 0.000 1.010 54 V CB -0.964 30.867 31.823 0.014 0.000 0.637 54 V HN 0.543 nan 8.190 nan 0.000 0.444 55 R N -0.110 120.402 120.500 0.020 0.000 2.133 55 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 55 R C 2.348 178.678 176.300 0.049 0.000 1.151 55 R CA 1.957 58.068 56.100 0.019 0.000 0.971 55 R CB -0.387 29.912 30.300 -0.002 0.000 0.866 55 R HN 0.494 nan 8.270 nan 0.000 0.447 56 L N 1.188 122.446 121.223 0.058 0.000 1.961 56 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 56 L C 2.396 179.324 176.870 0.098 0.000 1.072 56 L CA 2.151 57.048 54.840 0.096 0.000 0.749 56 L CB -1.094 41.011 42.059 0.076 0.000 0.889 56 L HN 0.335 nan 8.230 nan 0.000 0.432 57 R N -0.363 120.176 120.500 0.065 0.000 2.139 57 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 57 R C 1.985 178.308 176.300 0.038 0.000 1.145 57 R CA 1.412 57.542 56.100 0.051 0.000 0.976 57 R CB 0.022 30.346 30.300 0.040 0.000 0.866 57 R HN 0.532 nan 8.270 nan 0.000 0.449 58 E N 0.127 120.354 120.200 0.045 0.000 2.000 58 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 58 E C 1.758 178.385 176.600 0.044 0.000 1.011 58 E CA 1.370 57.792 56.400 0.037 0.000 0.836 58 E CB -1.004 28.718 29.700 0.038 0.000 0.778 58 E HN 0.341 nan 8.360 nan 0.000 0.462 59 Y N 2.046 122.289 120.300 -0.095 0.000 2.096 59 Y HA -0.283 4.267 4.550 -0.000 0.000 0.278 59 Y C 2.359 178.110 175.900 -0.248 0.000 1.192 59 Y CA 1.331 59.327 58.100 -0.173 0.000 1.143 59 Y CB -0.689 37.685 38.460 -0.144 0.000 0.963 59 Y HN -0.161 nan 8.280 nan 0.000 0.505 60 V N 0.126 119.944 119.914 -0.160 0.000 2.229 60 V HA -0.265 3.855 4.120 -0.000 0.000 0.243 60 V C 2.059 178.082 176.094 -0.117 0.000 1.042 60 V CA 2.134 64.334 62.300 -0.167 0.000 1.000 60 V CB -0.803 31.054 31.823 0.057 0.000 0.637 60 V HN 0.327 nan 8.190 nan 0.000 0.446 61 E N -0.306 119.876 120.200 -0.030 0.000 2.520 61 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 61 E C 1.143 177.720 176.600 -0.037 0.000 1.122 61 E CA 0.674 57.071 56.400 -0.004 0.000 0.896 61 E CB -0.059 29.652 29.700 0.019 0.000 0.891 61 E HN 0.708 nan 8.360 nan 0.000 0.533 62 N N -2.368 116.266 118.700 -0.110 0.000 2.372 62 N HA 0.023 4.763 4.740 -0.000 0.000 0.242 62 N C 1.061 176.462 175.510 -0.182 0.000 1.124 62 N CA 0.335 53.323 53.050 -0.104 0.000 0.824 62 N CB 0.353 38.802 38.487 -0.064 0.000 1.468 62 N HN -0.105 nan 8.380 nan 0.000 0.470 63 T N 0.806 115.116 114.554 -0.406 0.000 2.523 63 T HA -0.071 4.279 4.350 -0.000 0.000 0.253 63 T C 0.158 174.658 174.700 -0.334 0.000 1.139 63 T CA 1.601 63.356 62.100 -0.574 0.000 1.230 63 T CB -0.335 67.688 68.868 -1.409 0.000 0.871 63 T HN 0.363 nan 8.240 nan 0.000 0.396 64 W N 1.247 122.476 121.300 -0.118 0.000 2.576 64 W HA 0.805 5.465 4.660 -0.000 0.000 0.360 64 W C -0.306 176.188 176.519 -0.043 0.000 1.109 64 W CA -2.130 55.173 57.345 -0.071 0.000 1.237 64 W CB 0.102 29.512 29.460 -0.083 0.000 1.369 64 W HN -0.145 nan 8.180 nan 0.000 0.609 65 K N 0.457 121.023 120.400 0.277 0.000 2.276 65 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 65 K C -0.474 176.239 176.600 0.187 0.000 1.001 65 K CA 0.357 56.750 56.287 0.177 0.000 0.927 65 K CB 0.282 32.854 32.500 0.121 0.000 0.969 65 K HN 0.560 nan 8.250 nan 0.000 0.490 66 L N -0.609 120.712 121.223 0.164 0.000 3.252 66 L HA 0.462 4.802 4.340 -0.000 0.000 0.226 66 L C -0.326 176.674 176.870 0.216 0.000 1.587 66 L CA -0.901 54.047 54.840 0.181 0.000 1.646 66 L CB -0.897 41.269 42.059 0.179 0.000 1.734 66 L HN 0.545 nan 8.230 nan 0.000 0.519 67 E N 0.646 120.963 120.200 0.194 0.000 2.521 67 E HA 0.264 4.614 4.350 -0.000 0.000 0.269 67 E C 1.272 177.878 176.600 0.011 0.000 1.182 67 E CA 1.519 57.999 56.400 0.132 0.000 1.053 67 E CB -0.296 29.463 29.700 0.099 0.000 1.013 67 E HN 0.799 nan 8.360 nan 0.000 0.470 68 G N 2.290 111.029 108.800 -0.101 0.000 3.815 68 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.371 68 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.371 68 G C 0.267 175.108 174.900 -0.099 0.000 1.813 68 G CA 1.171 46.201 45.100 -0.116 0.000 1.893 68 G HN 0.681 nan 8.290 nan 0.000 0.863 69 E N 1.623 121.807 120.200 -0.027 0.000 2.029 69 E HA 0.537 4.887 4.350 -0.000 0.000 0.276 69 E C 0.806 177.429 176.600 0.038 0.000 1.163 69 E CA 0.698 57.097 56.400 -0.001 0.000 0.909 69 E CB 0.221 29.931 29.700 0.017 0.000 1.046 69 E HN 0.911 nan 8.360 nan 0.000 0.406 70 L N 3.627 124.869 121.223 0.032 0.000 1.270 70 L HA -0.057 4.283 4.340 -0.000 0.000 0.127 70 L C 1.399 178.323 176.870 0.090 0.000 1.395 70 L CA 0.400 55.308 54.840 0.113 0.000 1.244 70 L CB -0.528 41.680 42.059 0.247 0.000 2.440 70 L HN 0.445 nan 8.230 nan 0.000 0.465 71 R N 1.056 121.501 120.500 -0.091 0.000 2.189 71 R HA 0.136 4.476 4.340 -0.000 0.000 0.218 71 R C 1.679 177.912 176.300 -0.112 0.000 1.074 71 R CA 1.511 57.464 56.100 -0.244 0.000 0.991 71 R CB 0.015 29.907 30.300 -0.680 0.000 0.883 71 R HN 0.535 nan 8.270 nan 0.000 0.457 72 A N -0.313 122.459 122.820 -0.081 0.000 2.218 72 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 72 A C 1.745 179.317 177.584 -0.020 0.000 1.168 72 A CA 0.384 52.391 52.037 -0.050 0.000 0.804 72 A CB -0.077 18.896 19.000 -0.045 0.000 0.834 72 A HN 0.382 nan 8.150 nan 0.000 0.482 73 E N -0.035 120.166 120.200 0.002 0.000 2.099 73 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 73 E C 1.614 178.224 176.600 0.015 0.000 0.962 73 E CA 0.979 57.388 56.400 0.015 0.000 0.826 73 E CB 0.156 29.877 29.700 0.035 0.000 0.788 73 E HN 0.256 nan 8.360 nan 0.000 0.461 74 V N 2.121 122.054 119.914 0.032 0.000 2.688 74 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 74 V C 2.364 178.453 176.094 -0.008 0.000 1.084 74 V CA 1.529 63.848 62.300 0.031 0.000 1.103 74 V CB -0.996 30.867 31.823 0.068 0.000 0.688 74 V HN 0.316 nan 8.190 nan 0.000 0.480 75 A N 0.829 123.637 122.820 -0.020 0.000 1.830 75 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 75 A C 2.371 179.926 177.584 -0.049 0.000 1.218 75 A CA 1.915 53.926 52.037 -0.044 0.000 0.628 75 A CB -1.235 17.741 19.000 -0.041 0.000 0.860 75 A HN 0.638 nan 8.150 nan 0.000 0.454 76 A N -0.565 122.235 122.820 -0.033 0.000 2.272 76 A HA -0.147 4.173 4.320 -0.000 0.000 0.213 76 A C 1.869 179.438 177.584 -0.024 0.000 1.183 76 A CA 1.558 53.578 52.037 -0.029 0.000 0.719 76 A CB -0.800 18.189 19.000 -0.018 0.000 0.771 76 A HN 0.649 nan 8.150 nan 0.000 0.484 77 N N 0.304 118.990 118.700 -0.022 0.000 2.182 77 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 77 N C 1.649 177.142 175.510 -0.028 0.000 1.036 77 N CA 1.316 54.361 53.050 -0.009 0.000 0.850 77 N CB -0.149 38.343 38.487 0.009 0.000 1.010 77 N HN 0.476 nan 8.380 nan 0.000 0.432 78 I N 1.354 121.880 120.570 -0.073 0.000 2.315 78 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 78 I C 2.208 178.222 176.117 -0.171 0.000 1.117 78 I CA 0.912 62.100 61.300 -0.187 0.000 1.404 78 I CB -0.102 37.652 38.000 -0.410 0.000 1.071 78 I HN 0.136 nan 8.210 nan 0.000 0.419 79 K N 0.497 120.825 120.400 -0.120 0.000 2.026 79 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 79 K C 2.229 178.798 176.600 -0.051 0.000 1.048 79 K CA 1.193 57.429 56.287 -0.085 0.000 0.929 79 K CB -0.289 32.173 32.500 -0.062 0.000 0.713 79 K HN 0.178 nan 8.250 nan 0.000 0.439 80 R N 1.397 121.877 120.500 -0.034 0.000 2.185 80 R HA -0.134 4.206 4.340 -0.000 0.000 0.247 80 R C 1.427 177.724 176.300 -0.006 0.000 1.159 80 R CA 1.088 57.180 56.100 -0.014 0.000 0.988 80 R CB -0.303 29.994 30.300 -0.004 0.000 0.871 80 R HN 0.204 nan 8.270 nan 0.000 0.458 81 L N 1.879 123.096 121.223 -0.009 0.000 2.798 81 L HA -0.056 4.284 4.340 -0.000 0.000 0.254 81 L C 1.962 178.835 176.870 0.004 0.000 1.176 81 L CA -0.108 54.740 54.840 0.014 0.000 0.991 81 L CB -0.050 42.036 42.059 0.046 0.000 1.225 81 L HN 0.383 nan 8.230 nan 0.000 0.420 82 M N -1.130 118.466 119.600 -0.007 0.000 2.653 82 M HA 0.040 4.520 4.480 -0.000 0.000 0.259 82 M C 1.015 177.315 176.300 0.001 0.000 1.244 82 M CA 0.734 56.029 55.300 -0.008 0.000 1.163 82 M CB -0.350 32.239 32.600 -0.018 0.000 1.309 82 M HN 0.251 nan 8.290 nan 0.000 0.509 83 D N 2.800 123.202 120.400 0.003 0.000 3.927 83 D HA -0.322 4.318 4.640 -0.000 0.000 0.375 83 D C 1.212 177.516 176.300 0.007 0.000 0.636 83 D CA 2.549 56.553 54.000 0.007 0.000 0.895 83 D CB -1.218 39.590 40.800 0.014 0.000 0.335 83 D HN 0.463 nan 8.370 nan 0.000 0.252 84 I N 0.428 121.005 120.570 0.012 0.000 4.057 84 I HA 0.405 4.575 4.170 -0.000 0.000 0.334 84 I C 1.359 177.485 176.117 0.015 0.000 1.308 84 I CA 0.964 62.271 61.300 0.011 0.000 1.125 84 I CB -0.362 37.645 38.000 0.012 0.000 1.034 84 I HN 0.770 nan 8.210 nan 0.000 0.401 85 G N 2.733 111.544 108.800 0.019 0.000 2.781 85 G HA2 0.014 3.974 3.960 -0.000 0.000 0.468 85 G HA3 0.014 3.974 3.960 -0.000 0.000 0.468 85 G C -0.560 174.364 174.900 0.041 0.000 1.186 85 G CA -0.548 44.567 45.100 0.025 0.000 1.220 85 G HN 0.302 nan 8.290 nan 0.000 0.564 86 C N 2.220 121.549 119.300 0.048 0.000 2.563 86 C HA 0.775 5.235 4.460 -0.000 0.000 0.314 86 C C 1.460 176.511 174.990 0.101 0.000 1.199 86 C CA -1.040 58.025 59.018 0.079 0.000 1.564 86 C CB 0.938 28.721 27.740 0.072 0.000 2.173 86 C HN 0.969 nan 8.230 nan 0.000 0.485 87 Y N 2.155 122.466 120.300 0.018 0.000 2.062 87 Y HA -0.237 4.313 4.550 -0.000 0.000 0.276 87 Y C 2.845 178.759 175.900 0.023 0.000 1.189 87 Y CA 2.794 60.903 58.100 0.016 0.000 1.130 87 Y CB -0.275 38.190 38.460 0.008 0.000 0.959 87 Y HN 0.872 nan 8.280 nan 0.000 0.499 88 R N -0.214 120.375 120.500 0.148 0.000 2.139 88 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 88 R C 2.400 178.727 176.300 0.045 0.000 1.145 88 R CA 1.233 57.376 56.100 0.072 0.000 0.976 88 R CB -0.852 29.513 30.300 0.107 0.000 0.866 88 R HN 0.592 nan 8.270 nan 0.000 0.449 89 G N 1.133 109.961 108.800 0.047 0.000 2.524 89 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 89 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 89 G C 0.769 175.677 174.900 0.014 0.000 1.239 89 G CA 0.428 45.557 45.100 0.048 0.000 0.798 89 G HN 0.133 nan 8.290 nan 0.000 0.557 90 L N -1.388 119.797 121.223 -0.064 0.000 2.456 90 L HA 0.213 4.553 4.340 -0.000 0.000 0.246 90 L C 1.817 178.591 176.870 -0.159 0.000 1.238 90 L CA -0.312 54.468 54.840 -0.099 0.000 0.826 90 L CB 0.244 42.224 42.059 -0.131 0.000 1.150 90 L HN 0.318 nan 8.230 nan 0.000 0.514 91 R N -0.955 119.449 120.500 -0.159 0.000 2.902 91 R HA -0.286 4.054 4.340 -0.000 0.000 0.237 91 R C 1.537 177.809 176.300 -0.046 0.000 0.777 91 R CA 2.317 58.317 56.100 -0.167 0.000 1.747 91 R CB -1.514 28.599 30.300 -0.310 0.000 1.248 91 R HN 0.834 nan 8.270 nan 0.000 0.577 92 H N -0.014 118.996 119.070 -0.101 0.000 2.486 92 H HA 0.166 4.722 4.556 -0.000 0.000 0.287 92 H C 2.211 177.508 175.328 -0.051 0.000 1.010 92 H CA 1.024 57.037 56.048 -0.059 0.000 1.324 92 H CB 0.417 30.151 29.762 -0.047 0.000 1.446 92 H HN 0.072 nan 8.280 nan 0.000 0.537 93 R N 0.707 121.247 120.500 0.068 0.000 2.060 93 R HA 0.007 4.347 4.340 -0.000 0.000 0.225 93 R C 1.199 177.497 176.300 -0.003 0.000 1.155 93 R CA 1.071 57.174 56.100 0.004 0.000 0.930 93 R CB 0.115 30.406 30.300 -0.015 0.000 0.829 93 R HN 0.080 nan 8.270 nan 0.000 0.433 94 R N 0.820 121.310 120.500 -0.018 0.000 2.535 94 R HA 0.232 4.572 4.340 -0.000 0.000 0.233 94 R C -0.042 176.249 176.300 -0.014 0.000 1.202 94 R CA 0.341 56.429 56.100 -0.020 0.000 1.205 94 R CB -1.313 28.968 30.300 -0.031 0.000 1.153 94 R HN 0.492 nan 8.270 nan 0.000 0.512 95 G N 1.175 109.977 108.800 0.002 0.000 2.292 95 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 95 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 95 G C -0.479 174.417 174.900 -0.008 0.000 0.657 95 G CA 0.088 45.194 45.100 0.009 0.000 1.036 95 G HN 0.359 nan 8.290 nan 0.000 0.309 96 L N 2.748 123.960 121.223 -0.018 0.000 2.794 96 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 96 L C -2.500 174.337 176.870 -0.055 0.000 0.989 96 L CA -2.196 52.623 54.840 -0.034 0.000 0.900 96 L CB 2.541 44.572 42.059 -0.047 0.000 1.473 96 L HN 0.164 nan 8.230 nan 0.000 0.414 97 P HA 0.027 nan 4.420 nan 0.000 0.265 97 P C 0.162 177.419 177.300 -0.072 0.000 1.193 97 P CA -0.008 63.060 63.100 -0.053 0.000 0.765 97 P CB 0.839 32.525 31.700 -0.024 0.000 0.823 98 V N 4.528 124.377 119.914 -0.109 0.000 2.788 98 V HA 0.017 4.137 4.120 -0.000 0.000 0.241 98 V C 1.704 177.784 176.094 -0.022 0.000 1.083 98 V CA 1.040 63.276 62.300 -0.107 0.000 1.103 98 V CB -0.626 31.046 31.823 -0.252 0.000 0.800 98 V HN 0.487 nan 8.190 nan 0.000 0.476 99 R N 1.439 121.917 120.500 -0.037 0.000 2.362 99 R HA 0.237 4.577 4.340 -0.000 0.000 0.204 99 R C 0.918 177.224 176.300 0.011 0.000 1.088 99 R CA 0.600 56.694 56.100 -0.011 0.000 1.121 99 R CB -0.685 29.602 30.300 -0.022 0.000 0.954 99 R HN 0.514 nan 8.270 nan 0.000 0.478 100 G N 1.574 110.393 108.800 0.033 0.000 3.413 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.556 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.556 100 G C -0.698 174.216 174.900 0.023 0.000 0.870 100 G CA -0.428 44.700 45.100 0.047 0.000 0.729 100 G HN 0.284 nan 8.290 nan 0.000 0.428 101 Q N -0.022 119.793 119.800 0.024 0.000 2.857 101 Q HA 0.636 4.976 4.340 -0.000 0.000 0.319 101 Q C 0.243 176.252 176.000 0.016 0.000 0.963 101 Q CA -1.021 54.790 55.803 0.013 0.000 0.770 101 Q CB 0.725 29.465 28.738 0.003 0.000 1.492 101 Q HN 0.456 nan 8.270 nan 0.000 0.493 102 R N 1.599 122.105 120.500 0.010 0.000 3.247 102 R HA 0.040 4.380 4.340 -0.000 0.000 0.212 102 R C 0.652 176.958 176.300 0.009 0.000 1.604 102 R CA 0.528 56.634 56.100 0.010 0.000 1.279 102 R CB -1.085 29.218 30.300 0.006 0.000 1.277 102 R HN 0.953 nan 8.270 nan 0.000 0.669 103 T N -0.997 113.566 114.554 0.014 0.000 2.760 103 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 103 T C 1.622 176.327 174.700 0.008 0.000 1.047 103 T CA 1.234 63.340 62.100 0.010 0.000 1.139 103 T CB 0.152 69.029 68.868 0.016 0.000 0.855 103 T HN 0.514 nan 8.240 nan 0.000 0.471 104 R N 1.670 122.175 120.500 0.009 0.000 1.046 104 R HA -0.011 4.329 4.340 -0.000 0.000 0.072 104 R C 0.787 177.090 176.300 0.005 0.000 0.466 104 R CA 1.563 57.667 56.100 0.007 0.000 2.054 104 R CB -1.125 29.180 30.300 0.007 0.000 0.479 104 R HN 0.527 nan 8.270 nan 0.000 0.782 105 T N 0.087 114.643 114.554 0.004 0.000 2.937 105 T HA 0.132 4.482 4.350 -0.000 0.000 0.316 105 T C 0.152 174.853 174.700 0.002 0.000 1.079 105 T CA 0.018 62.120 62.100 0.002 0.000 1.131 105 T CB 0.189 69.058 68.868 0.002 0.000 1.000 105 T HN 0.791 nan 8.240 nan 0.000 0.549 106 N N 1.071 119.772 118.700 0.001 0.000 5.393 106 N HA -0.062 4.678 4.740 -0.000 0.000 0.330 106 N C 0.672 176.182 175.510 -0.000 0.000 0.915 106 N CA 1.993 55.043 53.050 0.000 0.000 1.070 106 N CB -1.566 36.921 38.487 0.000 0.000 0.848 106 N HN 2.083 nan 8.380 nan 0.000 0.486 107 A N -2.552 120.267 122.820 -0.001 0.000 3.031 107 A HA -0.256 4.064 4.320 -0.000 0.000 0.244 107 A C 1.336 178.918 177.584 -0.003 0.000 1.341 107 A CA 1.902 53.937 52.037 -0.003 0.000 0.943 107 A CB -1.681 17.317 19.000 -0.002 0.000 1.122 107 A HN 0.572 nan 8.150 nan 0.000 0.760 108 R N -0.159 120.340 120.500 -0.002 0.000 2.152 108 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 108 R C 2.216 178.515 176.300 -0.001 0.000 1.117 108 R CA 2.118 58.217 56.100 -0.001 0.000 0.981 108 R CB -0.907 29.393 30.300 -0.001 0.000 0.870 108 R HN 0.731 nan 8.270 nan 0.000 0.451 109 T N 0.009 114.563 114.554 -0.001 0.000 2.684 109 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 109 T C 1.413 176.114 174.700 0.002 0.000 1.036 109 T CA 1.289 63.389 62.100 0.000 0.000 1.148 109 T CB -0.104 68.763 68.868 -0.001 0.000 0.863 109 T HN 0.213 nan 8.240 nan 0.000 0.436 110 R N 0.869 121.369 120.500 -0.001 0.000 2.449 110 R HA 0.262 4.602 4.340 -0.000 0.000 0.262 110 R C -0.197 176.104 176.300 0.001 0.000 1.006 110 R CA 0.176 56.277 56.100 0.002 0.000 1.104 110 R CB 0.237 30.534 30.300 -0.005 0.000 1.206 110 R HN 0.206 nan 8.270 nan 0.000 0.538 111 K N -0.236 120.164 120.400 0.000 0.000 2.565 111 K HA 0.209 4.529 4.320 -0.000 0.000 0.249 111 K C -0.540 176.060 176.600 0.000 0.000 0.958 111 K CA -0.539 55.747 56.287 -0.000 0.000 0.806 111 K CB 2.175 34.674 32.500 -0.002 0.000 1.194 111 K HN 0.104 nan 8.250 nan 0.000 0.434 112 G N 4.908 113.708 108.800 0.000 0.000 2.101 112 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.262 112 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.262 112 G C -1.828 173.071 174.900 -0.001 0.000 1.041 112 G CA -0.360 44.740 45.100 -0.000 0.000 1.002 112 G HN 0.497 nan 8.290 nan 0.000 0.403 113 P HA -0.260 nan 4.420 nan 0.000 0.272 113 P C 0.561 177.860 177.300 -0.001 0.000 0.825 113 P CA 1.317 64.416 63.100 -0.001 0.000 1.038 113 P CB -0.037 31.662 31.700 -0.001 0.000 0.879 114 R N -1.157 119.343 120.500 -0.001 0.000 2.867 114 R HA 0.467 4.807 4.340 -0.000 0.000 0.268 114 R C 0.487 176.787 176.300 -0.001 0.000 1.014 114 R CA -0.656 55.444 56.100 -0.001 0.000 0.946 114 R CB 1.418 31.717 30.300 -0.001 0.000 1.208 114 R HN 0.117 nan 8.270 nan 0.000 0.477 115 K N -0.268 120.131 120.400 -0.001 0.000 2.511 115 K HA 0.204 4.524 4.320 -0.000 0.000 0.209 115 K C -0.014 176.585 176.600 -0.001 0.000 1.301 115 K CA 0.733 57.019 56.287 -0.001 0.000 0.967 115 K CB 0.529 33.029 32.500 -0.001 0.000 1.109 115 K HN 0.875 nan 8.250 nan 0.000 0.561 116 T N -0.484 114.070 114.554 -0.000 0.000 14.164 116 T HA -0.255 4.095 4.350 -0.000 0.000 0.419 116 T C -0.256 174.444 174.700 -0.000 0.000 1.441 116 T CA 0.875 62.975 62.100 -0.000 0.000 2.332 116 T CB -1.300 67.568 68.868 -0.000 0.000 2.758 116 T HN 0.294 nan 8.240 nan 0.000 0.250 117 V N -1.230 118.684 119.914 -0.000 0.000 3.349 117 V HA 0.303 4.423 4.120 -0.000 0.000 0.482 117 V C 0.224 176.318 176.094 0.000 0.000 0.682 117 V CA -0.177 62.123 62.300 0.000 0.000 2.026 117 V CB -1.033 30.790 31.823 0.000 0.000 2.475 117 V HN 2.301 nan 8.190 nan 0.000 0.501 118 A N 0.836 123.656 122.820 0.000 0.000 2.332 118 A HA 0.935 5.255 4.320 -0.000 0.000 0.258 118 A C 0.607 178.191 177.584 0.001 0.000 1.087 118 A CA 0.596 52.633 52.037 0.000 0.000 0.802 118 A CB 1.059 20.059 19.000 0.000 0.000 1.042 118 A HN 2.590 nan 8.150 nan 0.000 0.489 119 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