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 3fih_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 0.663 115.217 114.554 -0.000 0.000 2.899 2 T HA 0.385 4.735 4.350 0.001 0.000 0.295 2 T C 1.625 176.325 174.700 -0.000 0.000 1.033 2 T CA 0.128 62.228 62.100 -0.000 0.000 1.084 2 T CB 1.279 70.147 68.868 -0.000 0.000 0.979 2 T HN 0.805 nan 8.240 nan 0.000 0.532 3 V N 2.208 122.122 119.914 -0.000 0.000 2.343 3 V HA -0.168 3.952 4.120 0.001 0.000 0.247 3 V C 2.654 178.748 176.094 0.000 0.000 1.051 3 V CA 1.649 63.949 62.300 0.000 0.000 1.036 3 V CB -0.670 31.153 31.823 0.000 0.000 0.654 3 V HN 0.793 nan 8.190 nan 0.000 0.451 4 N N 0.254 118.954 118.700 0.000 0.000 2.272 4 N HA -0.206 4.534 4.740 0.001 0.000 0.185 4 N C 1.906 177.416 175.510 0.000 0.000 1.014 4 N CA 1.597 54.647 53.050 0.000 0.000 0.870 4 N CB -0.141 38.346 38.487 0.000 0.000 0.975 4 N HN 0.630 nan 8.380 nan 0.000 0.433 5 Q N -0.729 119.071 119.800 0.000 0.000 2.245 5 Q HA 0.090 4.430 4.340 0.001 0.000 0.201 5 Q C 1.933 177.933 176.000 0.000 0.000 0.955 5 Q CA 0.567 56.370 55.803 -0.000 0.000 0.870 5 Q CB 0.266 29.004 28.738 -0.000 0.000 0.945 5 Q HN 0.366 nan 8.270 nan 0.000 0.461 6 L N -0.719 120.504 121.223 0.000 0.000 2.168 6 L HA -0.067 4.273 4.340 0.001 0.000 0.203 6 L C 2.143 179.013 176.870 0.000 0.000 1.078 6 L CA 0.252 55.092 54.840 0.000 0.000 0.780 6 L CB -0.156 41.903 42.059 0.000 0.000 0.939 6 L HN 0.006 nan 8.230 nan 0.000 0.451 7 V N 0.313 120.228 119.914 0.000 0.000 2.527 7 V HA -0.352 3.768 4.120 0.001 0.000 0.255 7 V C 2.487 178.581 176.094 0.000 0.000 1.081 7 V CA 1.974 64.274 62.300 0.000 0.000 1.092 7 V CB -0.627 31.197 31.823 0.000 0.000 0.673 7 V HN 0.436 nan 8.190 nan 0.000 0.470 8 R N -0.835 119.665 120.500 0.000 0.000 2.167 8 R HA 0.148 4.488 4.340 0.001 0.000 0.201 8 R C 0.781 177.081 176.300 0.000 0.000 1.024 8 R CA 0.209 56.309 56.100 0.000 0.000 1.053 8 R CB 0.292 30.592 30.300 0.000 0.000 0.987 8 R HN 0.132 nan 8.270 nan 0.000 0.493 9 K N 1.270 121.670 120.400 0.000 0.000 2.723 9 K HA 0.271 4.591 4.320 0.001 0.000 0.229 9 K C -2.872 173.728 176.600 0.000 0.000 1.022 9 K CA -2.803 53.484 56.287 0.000 0.000 1.045 9 K CB 0.982 33.483 32.500 0.000 0.000 1.227 9 K HN -0.214 nan 8.250 nan 0.000 0.516 10 P HA 0.039 nan 4.420 nan 0.000 0.267 10 P C -0.535 176.766 177.300 0.000 0.000 1.201 10 P CA 0.033 63.134 63.100 0.001 0.000 0.775 10 P CB 0.395 32.095 31.700 0.001 0.000 0.854 11 R N 1.350 121.850 120.500 0.000 0.000 2.566 11 R HA 0.214 4.554 4.340 0.001 0.000 0.273 11 R C 0.568 176.869 176.300 0.000 0.000 0.981 11 R CA 0.021 56.121 56.100 0.000 0.000 1.091 11 R CB -0.217 30.083 30.300 0.000 0.000 0.924 11 R HN 0.542 nan 8.270 nan 0.000 0.411 12 A N 3.624 126.444 122.820 0.000 0.000 2.466 12 A HA 0.210 4.531 4.320 0.001 0.000 0.238 12 A C -0.069 177.515 177.584 0.000 0.000 1.074 12 A CA -0.073 51.964 52.037 0.000 0.000 0.774 12 A CB 0.341 19.341 19.000 -0.000 0.000 1.015 12 A HN 0.621 nan 8.150 nan 0.000 0.498 13 R N 0.879 121.380 120.500 0.000 0.000 2.599 13 R HA 0.439 4.779 4.340 0.001 0.000 0.295 13 R C -0.527 175.774 176.300 0.000 0.000 0.963 13 R CA -0.591 55.509 56.100 0.001 0.000 0.883 13 R CB 1.391 31.692 30.300 0.002 0.000 1.171 13 R HN 0.744 nan 8.270 nan 0.000 0.450 14 K N 0.956 121.356 120.400 0.000 0.000 2.230 14 K HA 0.273 4.593 4.320 0.001 0.000 0.253 14 K C 0.332 176.933 176.600 0.001 0.000 1.008 14 K CA -0.397 55.890 56.287 -0.000 0.000 0.910 14 K CB 0.501 33.001 32.500 -0.000 0.000 0.994 14 K HN 0.433 nan 8.250 nan 0.000 0.495 15 V N -2.435 117.479 119.914 0.000 0.000 3.234 15 V HA 0.832 4.952 4.120 0.001 0.000 0.317 15 V C -0.703 175.391 176.094 0.001 0.000 1.147 15 V CA -1.100 61.200 62.300 0.001 0.000 1.037 15 V CB 1.615 33.439 31.823 0.001 0.000 1.148 15 V HN 0.787 nan 8.190 nan 0.000 0.455 16 A N 1.364 124.186 122.820 0.003 0.000 2.331 16 A HA 0.937 5.257 4.320 0.001 0.000 0.320 16 A C -0.503 177.083 177.584 0.004 0.000 1.138 16 A CA -0.594 51.446 52.037 0.005 0.000 0.790 16 A CB 1.401 20.406 19.000 0.008 0.000 1.206 16 A HN 1.085 nan 8.150 nan 0.000 0.470 17 K N 0.612 121.012 120.400 0.001 0.000 2.568 17 K HA 0.659 4.979 4.320 0.001 0.000 0.273 17 K C -0.607 175.991 176.600 -0.004 0.000 0.951 17 K CA 0.228 56.513 56.287 -0.004 0.000 0.854 17 K CB 1.763 34.256 32.500 -0.013 0.000 1.424 17 K HN 1.032 nan 8.250 nan 0.000 0.427 18 S N 0.809 116.506 115.700 -0.005 0.000 2.811 18 S HA 0.395 4.865 4.470 0.001 0.000 0.311 18 S C 0.462 175.055 174.600 -0.012 0.000 1.152 18 S CA -0.521 57.680 58.200 0.001 0.000 0.864 18 S CB 1.290 64.502 63.200 0.020 0.000 1.226 18 S HN 0.613 nan 8.310 nan 0.000 0.541 19 N N 0.311 119.012 118.700 0.001 0.000 2.106 19 N HA -0.078 4.662 4.740 0.001 0.000 0.188 19 N C 0.767 176.259 175.510 -0.030 0.000 1.029 19 N CA 1.529 54.574 53.050 -0.008 0.000 0.848 19 N CB -0.806 37.697 38.487 0.026 0.000 1.007 19 N HN 0.725 nan 8.380 nan 0.000 0.423 20 V N -1.306 118.620 119.914 0.021 0.000 2.924 20 V HA 0.316 4.436 4.120 0.001 0.000 0.305 20 V C -1.760 174.308 176.094 -0.043 0.000 1.073 20 V CA -1.082 61.233 62.300 0.024 0.000 1.098 20 V CB 1.081 33.032 31.823 0.213 0.000 1.000 20 V HN 0.182 nan 8.190 nan 0.000 0.484 21 P HA 0.346 nan 4.420 nan 0.000 0.262 21 P C 0.285 177.483 177.300 -0.171 0.000 1.304 21 P CA 0.815 63.761 63.100 -0.256 0.000 0.859 21 P CB 1.036 32.416 31.700 -0.533 0.000 1.310 22 A N -0.870 121.958 122.820 0.013 0.000 2.736 22 A HA 0.366 4.687 4.320 0.001 0.000 0.222 22 A C 0.745 178.393 177.584 0.106 0.000 1.267 22 A CA 0.062 52.159 52.037 0.101 0.000 1.026 22 A CB -0.403 18.787 19.000 0.317 0.000 1.281 22 A HN -0.011 nan 8.150 nan 0.000 0.577 23 L N -1.157 120.119 121.223 0.088 0.000 5.044 23 L HA -0.296 4.045 4.340 0.001 0.000 0.412 23 L C 0.792 177.723 176.870 0.100 0.000 0.971 23 L CA 0.821 55.708 54.840 0.079 0.000 1.411 23 L CB -2.066 40.026 42.059 0.055 0.000 1.884 23 L HN 0.476 nan 8.230 nan 0.000 0.631 24 E N -0.575 119.713 120.200 0.147 0.000 3.737 24 E HA -0.330 4.020 4.350 0.001 0.000 0.305 24 E C 1.078 177.732 176.600 0.091 0.000 1.564 24 E CA 1.739 58.226 56.400 0.145 0.000 2.259 24 E CB -0.959 28.836 29.700 0.158 0.000 1.972 24 E HN 0.690 nan 8.360 nan 0.000 0.425 25 A N -1.488 121.371 122.820 0.065 0.000 2.584 25 A HA 0.361 4.681 4.320 0.001 0.000 0.220 25 A C -0.270 177.331 177.584 0.028 0.000 1.182 25 A CA 0.291 52.353 52.037 0.040 0.000 1.043 25 A CB 0.045 19.064 19.000 0.032 0.000 1.164 25 A HN 0.361 nan 8.150 nan 0.000 0.506 26 C N -0.186 119.133 119.300 0.031 0.000 2.889 26 C HA 0.651 5.111 4.460 0.001 0.000 0.307 26 C C -1.539 173.463 174.990 0.021 0.000 1.251 26 C CA -0.734 58.294 59.018 0.017 0.000 1.593 26 C CB 1.819 29.561 27.740 0.003 0.000 2.104 26 C HN 0.344 nan 8.230 nan 0.000 0.476 27 P HA 0.054 nan 4.420 nan 0.000 0.234 27 P C -0.311 176.988 177.300 -0.002 0.000 1.175 27 P CA 1.046 64.153 63.100 0.012 0.000 0.801 27 P CB 0.466 32.169 31.700 0.004 0.000 0.891 28 Q N 0.700 120.492 119.800 -0.014 0.000 2.303 28 Q HA 0.318 4.658 4.340 0.001 0.000 0.267 28 Q C -0.462 175.518 176.000 -0.034 0.000 1.011 28 Q CA -0.265 55.520 55.803 -0.030 0.000 0.740 28 Q CB 2.187 30.908 28.738 -0.028 0.000 1.250 28 Q HN 0.075 nan 8.270 nan 0.000 0.458 29 K N 1.591 121.957 120.400 -0.056 0.000 2.324 29 K HA 0.585 4.906 4.320 0.001 0.000 0.253 29 K C -0.636 175.925 176.600 -0.065 0.000 0.932 29 K CA -0.985 55.270 56.287 -0.054 0.000 0.799 29 K CB 2.141 34.608 32.500 -0.054 0.000 1.154 29 K HN 0.581 nan 8.250 nan 0.000 0.425 30 R N 1.003 121.474 120.500 -0.048 0.000 2.248 30 R HA 0.397 4.738 4.340 0.001 0.000 0.328 30 R C -0.241 176.031 176.300 -0.046 0.000 1.067 30 R CA -0.473 55.600 56.100 -0.044 0.000 0.924 30 R CB 0.619 30.900 30.300 -0.031 0.000 1.013 30 R HN 0.726 nan 8.270 nan 0.000 0.454 31 G N 2.079 110.848 108.800 -0.052 0.000 2.481 31 G HA2 0.486 4.447 3.960 0.001 0.000 0.315 31 G HA3 0.486 4.447 3.960 0.001 0.000 0.315 31 G C -0.466 174.423 174.900 -0.018 0.000 1.231 31 G CA -0.781 44.296 45.100 -0.039 0.000 0.968 31 G HN 0.382 nan 8.290 nan 0.000 0.482 32 V N -0.495 119.420 119.914 0.002 0.000 3.403 32 V HA 0.589 4.709 4.120 0.001 0.000 0.305 32 V C 0.332 176.447 176.094 0.035 0.000 1.060 32 V CA -0.781 61.531 62.300 0.019 0.000 1.053 32 V CB 1.580 33.418 31.823 0.025 0.000 1.198 32 V HN 0.902 nan 8.190 nan 0.000 0.447 33 C N 0.312 119.644 119.300 0.054 0.000 2.563 33 C HA 0.597 5.058 4.460 0.001 0.000 0.314 33 C C 1.442 176.492 174.990 0.101 0.000 1.199 33 C CA 0.270 59.317 59.018 0.049 0.000 1.564 33 C CB 1.045 28.776 27.740 -0.017 0.000 2.173 33 C HN 1.007 nan 8.230 nan 0.000 0.485 34 T N 2.497 117.116 114.554 0.108 0.000 2.837 34 T HA 0.218 4.569 4.350 0.001 0.000 0.248 34 T C 0.541 175.295 174.700 0.089 0.000 1.033 34 T CA 0.524 62.708 62.100 0.139 0.000 1.150 34 T CB -0.078 68.885 68.868 0.159 0.000 0.865 34 T HN 0.832 nan 8.240 nan 0.000 0.425 35 R N -0.073 120.434 120.500 0.011 0.000 2.728 35 R HA 0.471 4.811 4.340 0.001 0.000 0.259 35 R C -2.432 173.695 176.300 -0.287 0.000 1.057 35 R CA -0.395 55.583 56.100 -0.203 0.000 0.908 35 R CB 1.311 31.392 30.300 -0.366 0.000 1.259 35 R HN 0.020 nan 8.270 nan 0.000 0.472 36 V N 4.051 123.729 119.914 -0.394 0.000 2.439 36 V HA 0.497 4.617 4.120 0.001 0.000 0.282 36 V C -0.794 175.009 176.094 -0.484 0.000 1.039 36 V CA -0.238 61.900 62.300 -0.270 0.000 0.913 36 V CB 1.161 32.895 31.823 -0.147 0.000 0.983 36 V HN 0.585 nan 8.190 nan 0.000 0.460 37 Y N 1.388 121.715 120.300 0.045 0.000 2.650 37 Y HA 0.708 5.258 4.550 0.001 0.000 0.331 37 Y C 0.441 176.372 175.900 0.052 0.000 1.082 37 Y CA -0.874 57.252 58.100 0.044 0.000 1.171 37 Y CB 2.369 40.854 38.460 0.041 0.000 1.326 37 Y HN 0.491 nan 8.280 nan 0.000 0.513 38 T N 0.374 115.063 114.554 0.226 0.000 3.186 38 T HA 0.192 4.542 4.350 0.001 0.000 0.320 38 T C -0.584 174.191 174.700 0.125 0.000 0.955 38 T CA -0.699 61.486 62.100 0.142 0.000 1.030 38 T CB 1.086 70.007 68.868 0.087 0.000 1.013 38 T HN 0.578 nan 8.240 nan 0.000 0.454 39 T N 2.304 116.926 114.554 0.113 0.000 2.899 39 T HA 0.481 4.831 4.350 0.001 0.000 0.284 39 T C 0.270 175.003 174.700 0.056 0.000 1.004 39 T CA -0.146 61.996 62.100 0.070 0.000 1.043 39 T CB 0.599 69.497 68.868 0.051 0.000 1.013 39 T HN 0.521 nan 8.240 nan 0.000 0.518 40 T N 5.862 120.437 114.554 0.034 0.000 2.817 40 T HA 0.436 4.786 4.350 0.001 0.000 0.293 40 T C -2.143 172.562 174.700 0.008 0.000 0.964 40 T CA -0.852 61.260 62.100 0.020 0.000 1.085 40 T CB 1.159 70.035 68.868 0.014 0.000 0.921 40 T HN 0.461 nan 8.240 nan 0.000 0.502 41 P HA 0.259 nan 4.420 nan 0.000 0.289 41 P C -0.344 176.946 177.300 -0.016 0.000 1.299 41 P CA -0.842 62.247 63.100 -0.018 0.000 0.766 41 P CB 0.474 32.151 31.700 -0.038 0.000 1.226 42 K N 1.325 121.712 120.400 -0.021 0.000 2.485 42 K HA 0.128 4.448 4.320 0.001 0.000 0.277 42 K C -0.318 176.273 176.600 -0.016 0.000 0.990 42 K CA 0.149 56.425 56.287 -0.018 0.000 0.994 42 K CB -0.118 32.369 32.500 -0.022 0.000 0.906 42 K HN 0.296 nan 8.250 nan 0.000 0.488 43 K N 0.086 120.478 120.400 -0.012 0.000 6.995 43 K HA -0.084 4.237 4.320 0.001 0.000 0.597 43 K C -2.460 174.135 176.600 -0.008 0.000 2.558 43 K CA -0.084 56.197 56.287 -0.010 0.000 2.005 43 K CB -1.115 31.379 32.500 -0.011 0.000 2.517 43 K HN 0.564 nan 8.250 nan 0.000 0.266 44 P HA 0.090 nan 4.420 nan 0.000 0.262 44 P C 0.008 177.306 177.300 -0.003 0.000 1.304 44 P CA 0.412 63.510 63.100 -0.003 0.000 0.859 44 P CB 0.315 32.013 31.700 -0.002 0.000 1.310 45 N N -0.861 117.837 118.700 -0.005 0.000 2.181 45 N HA 0.067 4.807 4.740 0.001 0.000 0.207 45 N C 0.184 175.690 175.510 -0.006 0.000 1.182 45 N CA 0.145 53.193 53.050 -0.005 0.000 0.893 45 N CB 0.401 38.885 38.487 -0.005 0.000 1.032 45 N HN -0.031 nan 8.380 nan 0.000 0.513 46 S N 0.956 116.651 115.700 -0.009 0.000 2.548 46 S HA 0.503 4.974 4.470 0.001 0.000 0.277 46 S C 0.431 175.027 174.600 -0.007 0.000 1.315 46 S CA -0.716 57.477 58.200 -0.012 0.000 1.050 46 S CB 1.365 64.553 63.200 -0.020 0.000 0.918 46 S HN 0.323 nan 8.310 nan 0.000 0.497 47 A N 2.889 125.705 122.820 -0.006 0.000 2.407 47 A HA 0.445 4.766 4.320 0.001 0.000 0.248 47 A C -0.161 177.429 177.584 0.009 0.000 1.082 47 A CA -0.458 51.580 52.037 0.002 0.000 0.785 47 A CB -0.080 18.923 19.000 0.005 0.000 1.020 47 A HN 0.682 nan 8.150 nan 0.000 0.489 48 L N 2.469 123.705 121.223 0.021 0.000 2.410 48 L HA 0.268 4.608 4.340 0.001 0.000 0.273 48 L C 0.669 177.577 176.870 0.063 0.000 1.152 48 L CA 0.812 55.675 54.840 0.037 0.000 0.855 48 L CB 0.211 42.289 42.059 0.033 0.000 1.129 48 L HN 0.570 nan 8.230 nan 0.000 0.463 49 R N 3.031 123.588 120.500 0.095 0.000 2.534 49 R HA 0.352 4.693 4.340 0.001 0.000 0.301 49 R C -0.697 175.734 176.300 0.219 0.000 0.961 49 R CA -0.905 55.314 56.100 0.197 0.000 0.871 49 R CB 1.491 31.870 30.300 0.132 0.000 1.170 49 R HN 0.460 nan 8.270 nan 0.000 0.446 50 K N 2.349 122.885 120.400 0.227 0.000 2.338 50 K HA 0.247 4.568 4.320 0.001 0.000 0.290 50 K C 0.425 177.079 176.600 0.089 0.000 1.069 50 K CA -0.305 56.041 56.287 0.099 0.000 0.941 50 K CB 0.644 33.135 32.500 -0.015 0.000 1.023 50 K HN 0.352 nan 8.250 nan 0.000 0.477 51 V N -0.533 119.469 119.914 0.148 0.000 3.158 51 V HA 0.745 4.866 4.120 0.001 0.000 0.315 51 V C -0.306 175.899 176.094 0.185 0.000 1.148 51 V CA -1.145 61.255 62.300 0.167 0.000 1.042 51 V CB 1.479 33.420 31.823 0.197 0.000 1.101 51 V HN 1.009 nan 8.190 nan 0.000 0.448 52 C N -0.040 119.381 119.300 0.202 0.000 3.199 52 C HA 0.688 5.148 4.460 0.001 0.000 0.392 52 C C -0.543 174.592 174.990 0.242 0.000 1.050 52 C CA -0.836 58.325 59.018 0.238 0.000 1.222 52 C CB 0.838 28.637 27.740 0.098 0.000 1.595 52 C HN 1.110 nan 8.230 nan 0.000 0.560 53 R N 1.533 122.221 120.500 0.314 0.000 2.594 53 R HA 0.588 4.928 4.340 0.001 0.000 0.272 53 R C 0.463 176.872 176.300 0.181 0.000 1.074 53 R CA -0.022 56.214 56.100 0.227 0.000 1.105 53 R CB 1.019 31.470 30.300 0.252 0.000 1.008 53 R HN 0.944 nan 8.270 nan 0.000 0.472 54 V N -0.272 119.745 119.914 0.171 0.000 2.994 54 V HA 0.561 4.681 4.120 0.001 0.000 0.318 54 V C -0.021 176.151 176.094 0.130 0.000 1.085 54 V CA -0.972 61.412 62.300 0.139 0.000 0.998 54 V CB 1.897 33.809 31.823 0.149 0.000 1.063 54 V HN 0.820 nan 8.190 nan 0.000 0.447 55 R N 1.774 122.331 120.500 0.095 0.000 2.835 55 R HA 0.412 4.752 4.340 0.001 0.000 0.290 55 R C -0.900 175.431 176.300 0.052 0.000 1.410 55 R CA -0.679 55.467 56.100 0.078 0.000 1.590 55 R CB 0.574 30.916 30.300 0.071 0.000 1.288 55 R HN 0.789 nan 8.270 nan 0.000 0.637 56 L N 1.550 122.813 121.223 0.066 0.000 2.499 56 L HA 0.025 4.365 4.340 0.001 0.000 0.281 56 L C 1.555 178.409 176.870 -0.027 0.000 1.234 56 L CA 1.214 56.067 54.840 0.021 0.000 0.839 56 L CB 1.247 43.338 42.059 0.054 0.000 1.104 56 L HN 0.530 nan 8.230 nan 0.000 0.500 57 T N -1.084 113.433 114.554 -0.062 0.000 2.995 57 T HA -0.049 4.301 4.350 0.001 0.000 0.269 57 T C 1.330 175.943 174.700 -0.145 0.000 1.091 57 T CA 0.977 63.029 62.100 -0.080 0.000 1.128 57 T CB -0.341 68.488 68.868 -0.064 0.000 0.891 57 T HN 0.608 nan 8.240 nan 0.000 0.492 58 N N 1.760 120.302 118.700 -0.265 0.000 2.459 58 N HA 0.175 4.916 4.740 0.001 0.000 0.181 58 N C 1.454 176.659 175.510 -0.509 0.000 1.046 58 N CA 0.975 53.716 53.050 -0.514 0.000 0.904 58 N CB -0.450 37.357 38.487 -1.133 0.000 0.964 58 N HN 0.716 nan 8.380 nan 0.000 0.444 59 G N -0.393 108.264 108.800 -0.238 0.000 2.165 59 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 59 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 59 G C -0.743 174.255 174.900 0.163 0.000 1.035 59 G CA -0.532 44.547 45.100 -0.035 0.000 0.744 59 G HN 0.145 nan 8.290 nan 0.000 0.501 60 F N 0.539 120.531 119.950 0.070 0.000 2.403 60 F HA 0.526 5.053 4.527 0.000 0.000 0.355 60 F C 0.681 176.543 175.800 0.102 0.000 1.119 60 F CA -2.005 56.045 58.000 0.084 0.000 1.007 60 F CB 1.819 40.896 39.000 0.128 0.000 1.194 60 F HN 0.028 nan 8.300 nan 0.000 0.443 61 E N 2.241 122.597 120.200 0.260 0.000 2.499 61 E HA 0.109 4.459 4.350 0.001 0.000 0.199 61 E C 0.817 177.518 176.600 0.169 0.000 1.016 61 E CA -0.025 56.484 56.400 0.182 0.000 0.933 61 E CB 0.326 30.102 29.700 0.127 0.000 1.050 61 E HN 0.457 nan 8.360 nan 0.000 0.462 62 V N -0.401 119.628 119.914 0.191 0.000 3.996 62 V HA 0.100 4.220 4.120 0.001 0.000 0.296 62 V C 0.453 176.646 176.094 0.165 0.000 1.074 62 V CA -0.061 62.309 62.300 0.117 0.000 1.132 62 V CB 0.056 31.869 31.823 -0.016 0.000 1.161 62 V HN 0.025 nan 8.190 nan 0.000 0.475 63 T N 1.223 115.849 114.554 0.120 0.000 2.848 63 T HA 0.540 4.890 4.350 0.001 0.000 0.285 63 T C -0.485 174.329 174.700 0.191 0.000 0.995 63 T CA -0.150 62.037 62.100 0.144 0.000 0.970 63 T CB 1.341 70.257 68.868 0.081 0.000 0.976 63 T HN 0.999 nan 8.240 nan 0.000 0.441 64 S N 2.184 118.017 115.700 0.223 0.000 2.519 64 S HA 0.535 5.006 4.470 0.001 0.000 0.309 64 S C -1.045 173.658 174.600 0.172 0.000 1.100 64 S CA -0.718 57.632 58.200 0.250 0.000 1.059 64 S CB 0.444 63.783 63.200 0.231 0.000 1.008 64 S HN 0.635 nan 8.310 nan 0.000 0.478 65 Y N 4.990 125.323 120.300 0.054 0.000 2.326 65 Y HA 0.579 5.130 4.550 0.000 0.000 0.333 65 Y C -0.459 175.460 175.900 0.032 0.000 1.240 65 Y CA -0.136 57.933 58.100 -0.052 0.000 1.365 65 Y CB 0.531 38.828 38.460 -0.270 0.000 1.289 65 Y HN 0.563 nan 8.280 nan 0.000 0.548 66 I N 5.998 125.936 120.570 -1.052 0.000 2.382 66 I HA 0.356 4.527 4.170 0.001 0.000 0.286 66 I C 0.687 176.385 176.117 -0.698 0.000 1.002 66 I CA -0.486 60.516 61.300 -0.496 0.000 1.135 66 I CB 1.145 39.035 38.000 -0.184 0.000 1.288 66 I HN 0.847 nan 8.210 nan 0.000 0.448 67 G N 3.623 112.373 108.800 -0.083 0.000 2.514 67 G HA2 0.575 4.536 3.960 0.001 0.000 0.245 67 G HA3 0.575 4.536 3.960 0.001 0.000 0.245 67 G C 0.470 175.423 174.900 0.089 0.000 1.488 67 G CA 0.172 45.397 45.100 0.208 0.000 1.063 67 G HN 0.972 nan 8.290 nan 0.000 0.557 68 G N -1.311 107.528 108.800 0.064 0.000 2.633 68 G HA2 -0.182 3.778 3.960 0.001 0.000 0.263 68 G HA3 -0.182 3.778 3.960 0.001 0.000 0.263 68 G C -0.155 174.627 174.900 -0.197 0.000 1.310 68 G CA 0.154 45.055 45.100 -0.331 0.000 0.914 68 G HN 0.674 nan 8.290 nan 0.000 0.569 69 E N 1.768 121.821 120.200 -0.246 0.000 2.055 69 E HA 0.491 4.841 4.350 0.001 0.000 0.274 69 E C 1.202 177.716 176.600 -0.143 0.000 0.949 69 E CA 0.759 57.068 56.400 -0.152 0.000 0.775 69 E CB 0.510 30.127 29.700 -0.139 0.000 1.097 69 E HN 1.753 nan 8.360 nan 0.000 0.404 70 G N 3.825 112.530 108.800 -0.158 0.000 2.582 70 G HA2 -0.266 3.695 3.960 0.001 0.000 0.300 70 G HA3 -0.266 3.695 3.960 0.001 0.000 0.300 70 G C 0.032 174.786 174.900 -0.244 0.000 1.300 70 G CA 0.783 45.726 45.100 -0.262 0.000 0.959 70 G HN 0.846 nan 8.290 nan 0.000 0.548 71 H N -1.373 117.659 119.070 -0.062 0.000 2.918 71 H HA 0.516 5.072 4.556 0.001 0.000 0.303 71 H C 0.344 175.640 175.328 -0.053 0.000 1.380 71 H CA -0.199 55.812 56.048 -0.062 0.000 1.134 71 H CB 0.736 30.460 29.762 -0.063 0.000 1.842 71 H HN 0.694 nan 8.280 nan 0.000 0.533 72 N N 0.688 119.485 118.700 0.162 0.000 2.238 72 N HA 0.162 4.903 4.740 0.001 0.000 0.235 72 N C -0.471 175.029 175.510 -0.017 0.000 1.209 72 N CA -0.292 52.797 53.050 0.065 0.000 0.879 72 N CB 1.123 39.624 38.487 0.023 0.000 1.136 72 N HN 0.290 nan 8.380 nan 0.000 0.517 73 L N 0.967 122.115 121.223 -0.125 0.000 2.467 73 L HA 0.136 4.477 4.340 0.001 0.000 0.270 73 L C 0.848 177.581 176.870 -0.227 0.000 1.205 73 L CA 0.041 54.741 54.840 -0.232 0.000 0.828 73 L CB 0.503 42.334 42.059 -0.380 0.000 1.101 73 L HN 0.165 nan 8.230 nan 0.000 0.479 74 Q N 1.077 120.765 119.800 -0.186 0.000 2.193 74 Q HA 0.170 4.511 4.340 0.001 0.000 0.246 74 Q C -0.034 175.797 176.000 -0.282 0.000 0.959 74 Q CA -0.341 55.337 55.803 -0.209 0.000 0.904 74 Q CB 1.705 30.354 28.738 -0.148 0.000 1.238 74 Q HN 0.613 nan 8.270 nan 0.000 0.469 75 E N 0.136 120.066 120.200 -0.450 0.000 2.479 75 E HA -0.007 4.343 4.350 0.001 0.000 0.193 75 E C 0.066 176.401 176.600 -0.442 0.000 1.049 75 E CA 0.184 56.300 56.400 -0.474 0.000 0.870 75 E CB 0.333 29.716 29.700 -0.529 0.000 0.944 75 E HN 0.406 nan 8.360 nan 0.000 0.492 76 H N -0.779 118.259 119.070 -0.054 0.000 2.528 76 H HA 0.322 4.878 4.556 0.001 0.000 0.282 76 H C 0.033 175.338 175.328 -0.038 0.000 1.097 76 H CA -0.256 55.770 56.048 -0.037 0.000 1.121 76 H CB 0.374 30.119 29.762 -0.029 0.000 1.590 76 H HN -0.086 nan 8.280 nan 0.000 0.553 77 S N 0.813 116.516 115.700 0.004 0.000 2.672 77 S HA 0.413 4.883 4.470 0.001 0.000 0.276 77 S C 0.480 175.071 174.600 -0.015 0.000 1.207 77 S CA -0.712 57.479 58.200 -0.015 0.000 1.002 77 S CB 2.415 65.581 63.200 -0.056 0.000 0.998 77 S HN -0.010 nan 8.310 nan 0.000 0.542 78 V N 3.173 123.077 119.914 -0.016 0.000 2.328 78 V HA 0.448 4.569 4.120 0.001 0.000 0.278 78 V C -0.000 176.080 176.094 -0.024 0.000 1.021 78 V CA -0.544 61.747 62.300 -0.015 0.000 0.838 78 V CB -0.027 31.789 31.823 -0.010 0.000 0.999 78 V HN 0.771 nan 8.190 nan 0.000 0.447 79 I N 2.579 123.131 120.570 -0.030 0.000 2.797 79 I HA 0.679 4.850 4.170 0.001 0.000 0.307 79 I C -1.115 174.977 176.117 -0.042 0.000 1.033 79 I CA -1.013 60.267 61.300 -0.032 0.000 1.071 79 I CB 1.988 39.968 38.000 -0.033 0.000 1.255 79 I HN 0.178 nan 8.210 nan 0.000 0.445 80 L N 5.147 126.348 121.223 -0.037 0.000 2.282 80 L HA 0.474 4.814 4.340 0.001 0.000 0.288 80 L C -0.012 176.822 176.870 -0.060 0.000 1.033 80 L CA -0.586 54.225 54.840 -0.048 0.000 0.807 80 L CB 1.295 43.333 42.059 -0.035 0.000 1.209 80 L HN 0.510 nan 8.230 nan 0.000 0.423 81 I N 3.609 124.117 120.570 -0.103 0.000 2.395 81 I HA 0.188 4.358 4.170 0.001 0.000 0.289 81 I C 1.494 177.567 176.117 -0.074 0.000 1.023 81 I CA 0.037 61.253 61.300 -0.141 0.000 1.350 81 I CB 1.401 39.185 38.000 -0.361 0.000 1.409 81 I HN 0.720 nan 8.210 nan 0.000 0.507 82 R N 4.498 124.981 120.500 -0.029 0.000 2.055 82 R HA 0.012 4.352 4.340 0.001 0.000 0.226 82 R C 1.198 177.520 176.300 0.037 0.000 1.135 82 R CA 1.434 57.524 56.100 -0.018 0.000 0.959 82 R CB -0.024 30.236 30.300 -0.066 0.000 0.854 82 R HN 0.938 nan 8.270 nan 0.000 0.431 83 G N -0.581 108.294 108.800 0.125 0.000 2.132 83 G HA2 -0.180 3.780 3.960 0.001 0.000 0.228 83 G HA3 -0.180 3.780 3.960 0.001 0.000 0.228 83 G C 0.187 175.203 174.900 0.194 0.000 1.000 83 G CA 0.040 45.282 45.100 0.236 0.000 0.693 83 G HN 0.711 nan 8.290 nan 0.000 0.515 84 G N -0.359 108.552 108.800 0.185 0.000 2.553 84 G HA2 0.797 4.757 3.960 0.001 0.000 0.278 84 G HA3 0.797 4.757 3.960 0.001 0.000 0.278 84 G C 0.276 175.339 174.900 0.271 0.000 1.349 84 G CA 0.104 45.323 45.100 0.199 0.000 1.037 84 G HN 1.281 nan 8.290 nan 0.000 0.508 85 R N -2.907 117.744 120.500 0.252 0.000 2.795 85 R HA 0.670 5.010 4.340 0.001 0.000 0.268 85 R C -1.320 175.077 176.300 0.162 0.000 1.041 85 R CA -0.920 55.297 56.100 0.194 0.000 0.927 85 R CB 1.490 31.843 30.300 0.087 0.000 1.235 85 R HN 0.787 nan 8.270 nan 0.000 0.463 86 V N -1.254 118.643 119.914 -0.029 0.000 2.628 86 V HA 0.469 4.589 4.120 0.001 0.000 0.306 86 V C 0.389 176.417 176.094 -0.110 0.000 1.045 86 V CA -0.930 61.299 62.300 -0.119 0.000 0.905 86 V CB 1.800 33.381 31.823 -0.403 0.000 0.997 86 V HN 0.974 nan 8.190 nan 0.000 0.436 87 K N 0.721 121.074 120.400 -0.079 0.000 2.444 87 K HA 0.110 4.430 4.320 0.001 0.000 0.193 87 K C 0.374 176.932 176.600 -0.070 0.000 1.024 87 K CA 0.650 56.903 56.287 -0.057 0.000 1.077 87 K CB -0.034 32.447 32.500 -0.033 0.000 0.833 87 K HN 0.798 nan 8.250 nan 0.000 0.517 88 D N 0.786 121.124 120.400 -0.104 0.000 2.360 88 D HA 0.021 4.662 4.640 0.001 0.000 0.210 88 D C 0.500 176.748 176.300 -0.087 0.000 1.047 88 D CA -0.063 53.883 54.000 -0.090 0.000 0.854 88 D CB 0.082 40.821 40.800 -0.101 0.000 0.936 88 D HN 0.164 nan 8.370 nan 0.000 0.514 89 L N 1.283 122.445 121.223 -0.101 0.000 2.343 89 L HA 0.437 4.777 4.340 0.001 0.000 0.275 89 L C -2.282 174.560 176.870 -0.047 0.000 1.056 89 L CA -2.091 52.707 54.840 -0.069 0.000 0.804 89 L CB 1.693 43.710 42.059 -0.071 0.000 1.203 89 L HN -0.203 nan 8.230 nan 0.000 0.440 90 P HA 0.206 nan 4.420 nan 0.000 0.282 90 P C 0.465 177.747 177.300 -0.030 0.000 1.249 90 P CA 0.003 63.084 63.100 -0.031 0.000 0.806 90 P CB 1.394 33.077 31.700 -0.028 0.000 0.984 91 G N 0.771 109.549 108.800 -0.036 0.000 2.148 91 G HA2 -0.197 3.763 3.960 0.001 0.000 0.254 91 G HA3 -0.197 3.763 3.960 0.001 0.000 0.254 91 G C 0.009 174.878 174.900 -0.052 0.000 0.981 91 G CA 0.003 45.075 45.100 -0.046 0.000 0.670 91 G HN 0.511 nan 8.290 nan 0.000 0.528 92 V N 0.591 120.483 119.914 -0.036 0.000 2.715 92 V HA 0.508 4.629 4.120 0.001 0.000 0.299 92 V C 1.379 177.441 176.094 -0.054 0.000 1.054 92 V CA 0.123 62.412 62.300 -0.019 0.000 1.077 92 V CB 1.449 33.281 31.823 0.014 0.000 0.972 92 V HN 0.329 nan 8.190 nan 0.000 0.484 93 R N 1.823 122.260 120.500 -0.105 0.000 2.492 93 R HA 0.303 4.643 4.340 0.001 0.000 0.219 93 R C -0.252 176.006 176.300 -0.069 0.000 0.886 93 R CA 0.350 56.319 56.100 -0.218 0.000 1.003 93 R CB 0.288 30.248 30.300 -0.566 0.000 1.345 93 R HN 0.704 nan 8.270 nan 0.000 0.631 94 Y N -0.566 119.791 120.300 0.096 0.000 2.602 94 Y HA 0.518 5.068 4.550 0.001 0.000 0.342 94 Y C -0.241 175.789 175.900 0.217 0.000 1.029 94 Y CA -1.144 57.038 58.100 0.136 0.000 1.080 94 Y CB 2.617 41.150 38.460 0.121 0.000 1.284 94 Y HN -0.080 nan 8.280 nan 0.000 0.485 95 H N -0.740 118.497 119.070 0.278 0.000 2.996 95 H HA 0.386 4.942 4.556 0.001 0.000 0.368 95 H C -1.539 173.858 175.328 0.115 0.000 1.185 95 H CA -0.764 55.413 56.048 0.214 0.000 1.160 95 H CB 2.043 31.938 29.762 0.221 0.000 1.820 95 H HN 0.606 nan 8.280 nan 0.000 0.547 96 T N 3.291 118.078 114.554 0.389 0.000 2.795 96 T HA 0.239 4.589 4.350 0.001 0.000 0.282 96 T C -0.484 174.249 174.700 0.056 0.000 0.980 96 T CA -0.470 61.713 62.100 0.139 0.000 1.012 96 T CB 1.304 70.229 68.868 0.096 0.000 0.936 96 T HN 0.286 nan 8.240 nan 0.000 0.457 97 V N 4.269 124.179 119.914 -0.007 0.000 2.863 97 V HA 0.625 4.746 4.120 0.001 0.000 0.307 97 V C -0.161 175.947 176.094 0.023 0.000 1.061 97 V CA -0.487 61.793 62.300 -0.033 0.000 1.024 97 V CB 1.310 33.093 31.823 -0.067 0.000 1.049 97 V HN 0.799 nan 8.190 nan 0.000 0.471 98 R N 2.451 122.982 120.500 0.053 0.000 2.912 98 R HA 0.762 5.103 4.340 0.001 0.000 0.262 98 R C -0.221 176.117 176.300 0.062 0.000 1.057 98 R CA -0.221 55.935 56.100 0.094 0.000 0.981 98 R CB 1.909 32.318 30.300 0.183 0.000 1.201 98 R HN 1.305 nan 8.270 nan 0.000 0.484 99 G N 0.343 109.177 108.800 0.056 0.000 2.785 99 G HA2 0.311 4.271 3.960 0.001 0.000 0.686 99 G HA3 0.311 4.271 3.960 0.001 0.000 0.686 99 G C -0.420 174.488 174.900 0.013 0.000 1.155 99 G CA -0.331 44.787 45.100 0.030 0.000 0.760 99 G HN 1.319 nan 8.290 nan 0.000 0.624 100 A N 1.061 123.886 122.820 0.008 0.000 2.459 100 A HA 0.333 4.654 4.320 0.001 0.000 0.685 100 A C 1.182 178.764 177.584 -0.002 0.000 0.157 100 A CA 1.118 53.155 52.037 0.000 0.000 0.058 100 A CB -1.260 17.737 19.000 -0.005 0.000 3.969 100 A HN 2.803 nan 8.150 nan 0.000 0.548 101 L N -1.088 120.132 121.223 -0.005 0.000 7.544 101 L HA -0.337 4.003 4.340 0.001 0.000 0.055 101 L C 1.425 178.290 176.870 -0.007 0.000 1.403 101 L CA 0.942 55.777 54.840 -0.008 0.000 1.513 101 L CB -1.283 40.769 42.059 -0.012 0.000 2.856 101 L HN 1.027 nan 8.230 nan 0.000 1.159 102 D N 0.031 120.424 120.400 -0.012 0.000 2.097 102 D HA -0.070 4.571 4.640 0.001 0.000 0.195 102 D C 1.002 177.294 176.300 -0.014 0.000 0.989 102 D CA 1.872 55.863 54.000 -0.016 0.000 0.827 102 D CB -0.163 40.622 40.800 -0.025 0.000 0.966 102 D HN 0.644 nan 8.370 nan 0.000 0.456 103 C N 1.377 120.670 119.300 -0.011 0.000 2.633 103 C HA 0.507 4.968 4.460 0.001 0.000 0.415 103 C C 0.511 175.511 174.990 0.016 0.000 1.393 103 C CA -0.883 58.136 59.018 0.003 0.000 1.700 103 C CB -0.101 27.643 27.740 0.008 0.000 2.541 103 C HN 0.017 nan 8.230 nan 0.000 0.603 104 S N 1.431 117.146 115.700 0.024 0.000 2.638 104 S HA 0.752 5.223 4.470 0.001 0.000 0.274 104 S C 0.139 174.763 174.600 0.040 0.000 1.157 104 S CA 0.028 58.246 58.200 0.029 0.000 0.826 104 S CB 1.189 64.400 63.200 0.017 0.000 1.139 104 S HN 1.481 nan 8.310 nan 0.000 0.474 105 G N 1.561 110.390 108.800 0.048 0.000 2.093 105 G HA2 0.256 4.217 3.960 0.001 0.000 0.257 105 G HA3 0.256 4.217 3.960 0.001 0.000 0.257 105 G C 0.366 175.279 174.900 0.021 0.000 1.004 105 G CA 0.217 45.351 45.100 0.056 0.000 0.949 105 G HN 0.896 nan 8.290 nan 0.000 0.400 106 V N 0.781 120.690 119.914 -0.009 0.000 3.133 106 V HA 0.513 4.634 4.120 0.001 0.000 0.305 106 V C 0.163 176.223 176.094 -0.056 0.000 1.084 106 V CA -1.182 61.070 62.300 -0.080 0.000 1.089 106 V CB 1.214 32.899 31.823 -0.231 0.000 1.073 106 V HN 0.492 nan 8.190 nan 0.000 0.477 107 K N 1.374 121.737 120.400 -0.062 0.000 2.234 107 K HA 0.357 4.677 4.320 0.001 0.000 0.277 107 K C -0.388 176.190 176.600 -0.037 0.000 1.038 107 K CA 0.196 56.462 56.287 -0.036 0.000 0.888 107 K CB 0.517 32.998 32.500 -0.031 0.000 1.091 107 K HN 0.984 nan 8.250 nan 0.000 0.467 108 D N 1.304 121.694 120.400 -0.017 0.000 3.091 108 D HA -0.144 4.497 4.640 0.001 0.000 0.216 108 D C -0.249 176.050 176.300 -0.002 0.000 1.129 108 D CA 0.662 54.657 54.000 -0.008 0.000 0.913 108 D CB -0.947 39.847 40.800 -0.011 0.000 1.101 108 D HN 0.500 nan 8.370 nan 0.000 0.426 109 R N 0.676 121.178 120.500 0.004 0.000 2.997 109 R HA 0.111 4.451 4.340 0.001 0.000 0.358 109 R C 1.480 177.823 176.300 0.071 0.000 1.191 109 R CA -0.442 55.684 56.100 0.043 0.000 1.113 109 R CB 0.439 30.765 30.300 0.043 0.000 1.433 109 R HN 0.149 nan 8.270 nan 0.000 0.584 110 K N -0.163 120.264 120.400 0.044 0.000 2.525 110 K HA -0.072 4.248 4.320 0.001 0.000 0.192 110 K C 0.794 177.419 176.600 0.042 0.000 1.029 110 K CA 0.922 57.234 56.287 0.042 0.000 1.029 110 K CB 0.538 33.054 32.500 0.026 0.000 0.814 110 K HN 0.093 nan 8.250 nan 0.000 0.503 111 Q N 1.142 120.970 119.800 0.047 0.000 2.096 111 Q HA 0.159 4.499 4.340 0.001 0.000 0.197 111 Q C 0.590 176.620 176.000 0.051 0.000 0.964 111 Q CA 1.458 57.286 55.803 0.042 0.000 0.838 111 Q CB 0.117 28.879 28.738 0.041 0.000 0.906 111 Q HN 0.449 nan 8.270 nan 0.000 0.444 112 A N 0.668 123.538 122.820 0.083 0.000 2.774 112 A HA 0.296 4.617 4.320 0.001 0.000 0.326 112 A C 0.312 177.951 177.584 0.090 0.000 1.478 112 A CA -0.375 51.711 52.037 0.082 0.000 1.099 112 A CB -0.008 19.074 19.000 0.137 0.000 1.148 112 A HN 0.221 nan 8.150 nan 0.000 0.519 113 R N 0.681 121.209 120.500 0.046 0.000 2.140 113 R HA -0.023 4.317 4.340 0.001 0.000 0.213 113 R C 2.204 178.513 176.300 0.014 0.000 1.059 113 R CA 1.170 57.294 56.100 0.040 0.000 1.000 113 R CB -0.081 30.233 30.300 0.024 0.000 0.910 113 R HN 0.620 nan 8.270 nan 0.000 0.455 114 S N 0.699 116.390 115.700 -0.015 0.000 2.402 114 S HA -0.034 4.437 4.470 0.001 0.000 0.229 114 S C 0.603 175.144 174.600 -0.099 0.000 1.021 114 S CA 0.993 59.166 58.200 -0.046 0.000 0.974 114 S CB 0.138 63.307 63.200 -0.052 0.000 0.800 114 S HN -0.003 nan 8.310 nan 0.000 0.484 115 K N 0.831 121.144 120.400 -0.145 0.000 2.143 115 K HA 0.264 4.585 4.320 0.001 0.000 0.272 115 K C -0.090 176.403 176.600 -0.177 0.000 1.001 115 K CA -0.378 55.675 56.287 -0.391 0.000 0.915 115 K CB 0.281 32.317 32.500 -0.773 0.000 1.047 115 K HN 0.472 nan 8.250 nan 0.000 0.458 116 Y N -0.651 119.643 120.300 -0.009 0.000 4.894 116 Y HA -0.294 4.256 4.550 0.001 0.000 0.270 116 Y C 0.955 176.852 175.900 -0.005 0.000 0.930 116 Y CA 0.690 58.787 58.100 -0.005 0.000 1.814 116 Y CB -2.051 36.411 38.460 0.004 0.000 1.235 116 Y HN 0.935 nan 8.280 nan 0.000 0.480 117 G N 0.086 108.942 108.800 0.094 0.000 2.289 117 G HA2 -0.078 3.882 3.960 0.001 0.000 0.280 117 G HA3 -0.078 3.882 3.960 0.001 0.000 0.280 117 G C -0.420 174.520 174.900 0.068 0.000 1.089 117 G CA -0.103 45.032 45.100 0.058 0.000 0.939 117 G HN 0.748 nan 8.290 nan 0.000 0.499 118 V N 0.160 120.123 119.914 0.082 0.000 2.383 118 V HA 0.470 4.591 4.120 0.001 0.000 0.275 118 V C 0.834 176.954 176.094 0.043 0.000 1.036 118 V CA -1.084 61.257 62.300 0.068 0.000 0.889 118 V CB 1.498 33.371 31.823 0.083 0.000 0.985 118 V HN 0.340 nan 8.190 nan 0.000 0.459 119 K N 2.925 123.343 120.400 0.031 0.000 2.286 119 K HA 0.177 4.497 4.320 0.001 0.000 0.256 119 K C 0.484 177.096 176.600 0.021 0.000 0.999 119 K CA -0.049 56.251 56.287 0.021 0.000 0.908 119 K CB 0.204 32.714 32.500 0.016 0.000 0.981 119 K HN 0.632 nan 8.250 nan 0.000 0.500 120 R N 2.548 123.058 120.500 0.016 0.000 2.570 120 R HA 0.064 4.405 4.340 0.001 0.000 0.277 120 R C -2.023 174.285 176.300 0.013 0.000 1.039 120 R CA -1.121 54.987 56.100 0.014 0.000 1.065 120 R CB 0.209 30.515 30.300 0.010 0.000 0.964 120 R HN 0.433 nan 8.270 nan 0.000 0.428 121 P HA 0.173 nan 4.420 nan 0.000 0.279 121 P C -1.126 176.179 177.300 0.008 0.000 1.252 121 P CA -0.320 62.786 63.100 0.011 0.000 0.811 121 P CB 0.952 32.658 31.700 0.011 0.000 1.035 122 K N 0.281 120.685 120.400 0.007 0.000 3.202 122 K HA 0.520 4.840 4.320 0.001 0.000 0.206 122 K C 0.102 176.705 176.600 0.005 0.000 1.142 122 K CA -0.414 55.876 56.287 0.005 0.000 0.979 122 K CB 0.852 33.355 32.500 0.005 0.000 0.863 122 K HN 0.510 nan 8.250 nan 0.000 0.479 123 A N 0.000 122.823 122.820 0.005 0.000 2.254 123 A HA 0.000 4.320 4.320 0.001 0.000 0.244 123 A CA 0.000 52.039 52.037 0.004 0.000 0.836 123 A CB 0.000 19.003 19.000 0.004 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486