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 2z4k_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 -1.596 112.958 114.554 0.000 0.000 2.854 2 T HA 0.275 4.625 4.350 0.000 0.000 0.336 2 T C 1.578 176.279 174.700 0.000 0.000 1.095 2 T CA 0.404 62.504 62.100 0.000 0.000 1.118 2 T CB 0.403 69.271 68.868 0.000 0.000 1.025 2 T HN 0.746 nan 8.240 nan 0.000 0.549 3 V N 3.217 123.132 119.914 0.000 0.000 2.215 3 V HA -0.309 3.811 4.120 0.000 0.000 0.249 3 V C 2.716 178.810 176.094 0.000 0.000 1.054 3 V CA 2.654 64.954 62.300 0.000 0.000 1.012 3 V CB -1.504 30.319 31.823 0.000 0.000 0.639 3 V HN 0.939 nan 8.190 nan 0.000 0.448 4 N N 0.047 118.747 118.700 0.000 0.000 2.073 4 N HA -0.288 4.452 4.740 0.000 0.000 0.199 4 N C 1.774 177.284 175.510 0.000 0.000 1.023 4 N CA 2.187 55.237 53.050 0.000 0.000 0.880 4 N CB -0.498 37.989 38.487 0.000 0.000 1.052 4 N HN 0.632 nan 8.380 nan 0.000 0.449 5 Q N 0.145 119.945 119.800 0.000 0.000 1.998 5 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 5 Q C 2.193 178.193 176.000 0.001 0.000 1.002 5 Q CA 1.636 57.439 55.803 0.000 0.000 0.858 5 Q CB -0.526 28.213 28.738 0.000 0.000 0.932 5 Q HN 0.443 nan 8.270 nan 0.000 0.416 6 L N 0.308 121.531 121.223 0.000 0.000 2.079 6 L HA -0.194 4.146 4.340 0.000 0.000 0.210 6 L C 2.453 179.323 176.870 0.001 0.000 1.081 6 L CA 0.779 55.620 54.840 0.001 0.000 0.752 6 L CB -0.832 41.227 42.059 0.001 0.000 0.896 6 L HN 0.105 nan 8.230 nan 0.000 0.433 7 V N 0.076 119.990 119.914 0.001 0.000 2.392 7 V HA -0.270 3.851 4.120 0.000 0.000 0.249 7 V C 2.471 178.566 176.094 0.001 0.000 1.059 7 V CA 1.896 64.196 62.300 0.001 0.000 1.051 7 V CB -0.735 31.089 31.823 0.001 0.000 0.658 7 V HN 0.475 nan 8.190 nan 0.000 0.455 8 R N -0.183 120.317 120.500 0.001 0.000 2.223 8 R HA 0.144 4.484 4.340 0.000 0.000 0.198 8 R C 0.778 177.078 176.300 0.001 0.000 0.984 8 R CA 0.277 56.377 56.100 0.001 0.000 1.018 8 R CB 0.201 30.502 30.300 0.001 0.000 0.945 8 R HN 0.177 nan 8.270 nan 0.000 0.479 9 K N 0.657 121.057 120.400 0.001 0.000 3.050 9 K HA 0.270 4.590 4.320 0.000 0.000 0.185 9 K C -2.799 173.802 176.600 0.001 0.000 1.147 9 K CA -2.219 54.069 56.287 0.001 0.000 0.916 9 K CB 0.894 33.394 32.500 0.001 0.000 1.119 9 K HN -0.206 nan 8.250 nan 0.000 0.605 10 P HA -0.004 nan 4.420 nan 0.000 0.272 10 P C -0.473 176.828 177.300 0.001 0.000 1.239 10 P CA -0.130 62.971 63.100 0.001 0.000 0.807 10 P CB 0.503 32.203 31.700 0.001 0.000 0.951 11 R N 0.340 120.841 120.500 0.001 0.000 2.543 11 R HA 0.456 4.796 4.340 0.000 0.000 0.277 11 R C 0.001 176.301 176.300 0.001 0.000 1.074 11 R CA -0.205 55.895 56.100 0.001 0.000 1.076 11 R CB -0.417 29.883 30.300 0.001 0.000 0.993 11 R HN 0.480 nan 8.270 nan 0.000 0.459 12 A N 4.198 127.019 122.820 0.001 0.000 2.292 12 A HA 0.457 4.777 4.320 0.000 0.000 0.319 12 A C 0.615 178.200 177.584 0.002 0.000 1.206 12 A CA -0.777 51.261 52.037 0.002 0.000 0.835 12 A CB 0.789 19.790 19.000 0.002 0.000 1.164 12 A HN 0.571 nan 8.150 nan 0.000 0.505 13 R N 1.719 122.220 120.500 0.002 0.000 0.815 13 R HA 0.382 4.722 4.340 0.000 0.000 0.063 13 R C 0.353 176.654 176.300 0.002 0.000 0.638 13 R CA 0.345 56.446 56.100 0.002 0.000 2.117 13 R CB -0.805 29.497 30.300 0.002 0.000 0.568 13 R HN 0.851 nan 8.270 nan 0.000 0.775 14 K N -0.969 119.433 120.400 0.003 0.000 2.826 14 K HA 0.121 4.441 4.320 0.000 0.000 0.292 14 K C -1.030 175.573 176.600 0.004 0.000 0.946 14 K CA -0.132 56.157 56.287 0.003 0.000 0.717 14 K CB 0.287 32.789 32.500 0.002 0.000 1.366 14 K HN 0.258 nan 8.250 nan 0.000 0.357 15 V N -2.064 117.853 119.914 0.005 0.000 3.829 15 V HA 0.495 4.615 4.120 0.000 0.000 0.578 15 V C 0.225 176.324 176.094 0.007 0.000 1.802 15 V CA -0.380 61.924 62.300 0.006 0.000 2.505 15 V CB 0.343 32.170 31.823 0.008 0.000 1.157 15 V HN 0.949 nan 8.190 nan 0.000 0.649 16 A N 2.250 125.074 122.820 0.005 0.000 2.500 16 A HA 0.239 4.559 4.320 0.000 0.000 0.281 16 A C 1.044 178.632 177.584 0.007 0.000 1.092 16 A CA 0.618 52.657 52.037 0.005 0.000 0.909 16 A CB -0.460 18.542 19.000 0.003 0.000 0.958 16 A HN 0.955 nan 8.150 nan 0.000 0.535 17 K N 2.348 122.754 120.400 0.009 0.000 2.285 17 K HA 0.296 4.616 4.320 0.000 0.000 0.255 17 K C 0.554 177.162 176.600 0.013 0.000 1.000 17 K CA 0.216 56.512 56.287 0.015 0.000 0.887 17 K CB -0.119 32.392 32.500 0.019 0.000 0.997 17 K HN 0.481 nan 8.250 nan 0.000 0.510 18 S N -0.456 115.257 115.700 0.021 0.000 2.548 18 S HA 0.038 4.508 4.470 0.000 0.000 0.277 18 S C 0.749 175.356 174.600 0.011 0.000 1.315 18 S CA -0.423 57.789 58.200 0.020 0.000 1.050 18 S CB -0.064 63.157 63.200 0.034 0.000 0.918 18 S HN 0.717 nan 8.310 nan 0.000 0.497 19 N N 2.107 120.803 118.700 -0.006 0.000 2.520 19 N HA -0.019 4.721 4.740 0.000 0.000 0.185 19 N C -0.035 175.434 175.510 -0.069 0.000 1.068 19 N CA 0.788 53.817 53.050 -0.035 0.000 0.911 19 N CB 0.088 38.548 38.487 -0.043 0.000 0.961 19 N HN 0.583 nan 8.380 nan 0.000 0.446 20 V N -1.142 118.755 119.914 -0.029 0.000 2.559 20 V HA 0.416 4.536 4.120 0.000 0.000 0.289 20 V C -2.807 173.393 176.094 0.177 0.000 1.036 20 V CA -1.787 60.496 62.300 -0.029 0.000 0.887 20 V CB 1.575 33.334 31.823 -0.107 0.000 1.022 20 V HN -0.042 nan 8.190 nan 0.000 0.442 21 P HA 0.245 nan 4.420 nan 0.000 0.235 21 P C 0.801 178.202 177.300 0.168 0.000 1.765 21 P CA 0.299 63.533 63.100 0.223 0.000 1.034 21 P CB 0.810 32.685 31.700 0.291 0.000 1.984 22 A N 2.390 125.290 122.820 0.135 0.000 2.259 22 A HA 0.150 4.470 4.320 0.000 0.000 0.208 22 A C 0.783 178.269 177.584 -0.163 0.000 1.201 22 A CA -0.145 51.870 52.037 -0.037 0.000 0.824 22 A CB -0.907 18.121 19.000 0.047 0.000 0.838 22 A HN 0.448 nan 8.150 nan 0.000 0.485 23 L N -2.175 118.946 121.223 -0.171 0.000 0.611 23 L HA -0.282 4.058 4.340 0.000 0.000 0.356 23 L C 0.520 177.316 176.870 -0.123 0.000 1.007 23 L CA 1.638 56.356 54.840 -0.204 0.000 1.222 23 L CB -0.757 41.062 42.059 -0.401 0.000 0.016 23 L HN 0.762 nan 8.230 nan 0.000 0.101 24 E N 1.641 121.784 120.200 -0.095 0.000 2.808 24 E HA -0.229 4.121 4.350 0.000 0.000 0.263 24 E C 0.892 177.467 176.600 -0.042 0.000 1.151 24 E CA 1.439 57.802 56.400 -0.061 0.000 0.750 24 E CB -1.318 28.342 29.700 -0.067 0.000 1.357 24 E HN 2.022 nan 8.360 nan 0.000 0.439 25 A N -1.686 121.113 122.820 -0.034 0.000 2.704 25 A HA -0.328 3.992 4.320 0.000 0.000 0.299 25 A C 0.585 178.159 177.584 -0.017 0.000 1.507 25 A CA 1.143 53.171 52.037 -0.015 0.000 0.776 25 A CB -2.409 16.586 19.000 -0.009 0.000 1.027 25 A HN 0.499 nan 8.150 nan 0.000 0.475 26 C N 0.825 120.108 119.300 -0.029 0.000 2.601 26 C HA 0.439 4.899 4.460 0.000 0.000 0.409 26 C C 0.672 175.655 174.990 -0.012 0.000 1.293 26 C CA -0.289 58.712 59.018 -0.029 0.000 2.101 26 C CB 0.482 28.192 27.740 -0.050 0.000 2.639 26 C HN 0.712 nan 8.230 nan 0.000 0.592 27 P HA -0.073 nan 4.420 nan 0.000 0.219 27 P C -0.218 177.086 177.300 0.007 0.000 1.150 27 P CA 1.573 64.676 63.100 0.004 0.000 0.814 27 P CB 0.327 32.027 31.700 -0.000 0.000 0.787 28 Q N -1.267 118.528 119.800 -0.008 0.000 2.352 28 Q HA 0.442 4.782 4.340 0.000 0.000 0.270 28 Q C -1.082 174.898 176.000 -0.034 0.000 1.006 28 Q CA -0.781 55.015 55.803 -0.012 0.000 0.880 28 Q CB 1.719 30.454 28.738 -0.004 0.000 1.392 28 Q HN -0.188 nan 8.270 nan 0.000 0.401 29 K N 1.686 122.055 120.400 -0.053 0.000 2.259 29 K HA 0.502 4.822 4.320 0.000 0.000 0.252 29 K C -0.587 175.981 176.600 -0.053 0.000 0.936 29 K CA -0.743 55.501 56.287 -0.072 0.000 0.810 29 K CB 2.945 35.370 32.500 -0.124 0.000 1.143 29 K HN 0.693 nan 8.250 nan 0.000 0.427 30 R N 0.312 120.788 120.500 -0.040 0.000 2.459 30 R HA 0.561 4.901 4.340 0.000 0.000 0.281 30 R C -0.196 176.092 176.300 -0.021 0.000 1.050 30 R CA -0.238 55.848 56.100 -0.023 0.000 1.055 30 R CB 0.908 31.199 30.300 -0.015 0.000 1.045 30 R HN 0.747 nan 8.270 nan 0.000 0.495 31 G N 0.479 109.275 108.800 -0.007 0.000 2.672 31 G HA2 0.381 4.341 3.960 0.000 0.000 0.292 31 G HA3 0.381 4.341 3.960 0.000 0.000 0.292 31 G C -0.170 174.741 174.900 0.018 0.000 1.375 31 G CA -0.723 44.379 45.100 0.002 0.000 0.890 31 G HN 0.434 nan 8.290 nan 0.000 0.476 32 V N -0.600 119.332 119.914 0.029 0.000 3.174 32 V HA 0.136 4.256 4.120 0.000 0.000 0.254 32 V C 1.216 177.341 176.094 0.052 0.000 1.120 32 V CA 0.561 62.891 62.300 0.049 0.000 1.114 32 V CB -0.559 31.301 31.823 0.063 0.000 0.756 32 V HN 1.174 nan 8.190 nan 0.000 0.467 33 C N 1.302 120.620 119.300 0.031 0.000 1.695 33 C HA -0.202 4.258 4.460 0.000 0.000 0.241 33 C C 1.726 176.710 174.990 -0.009 0.000 0.721 33 C CA 0.660 59.684 59.018 0.010 0.000 3.186 33 C CB -1.599 26.145 27.740 0.006 0.000 1.807 33 C HN 0.684 nan 8.230 nan 0.000 0.272 34 T N 3.245 117.787 114.554 -0.020 0.000 2.755 34 T HA 0.042 4.392 4.350 0.000 0.000 0.251 34 T C 0.850 175.482 174.700 -0.113 0.000 1.044 34 T CA 1.519 63.595 62.100 -0.040 0.000 1.154 34 T CB -0.044 68.817 68.868 -0.012 0.000 0.866 34 T HN 0.778 nan 8.240 nan 0.000 0.416 35 R N 0.753 121.150 120.500 -0.171 0.000 2.774 35 R HA 0.546 4.886 4.340 0.000 0.000 0.272 35 R C -1.889 174.175 176.300 -0.393 0.000 1.000 35 R CA -0.879 55.036 56.100 -0.308 0.000 0.906 35 R CB 1.543 31.585 30.300 -0.430 0.000 1.227 35 R HN 0.129 nan 8.270 nan 0.000 0.468 36 V N 0.995 120.695 119.914 -0.357 0.000 2.398 36 V HA 0.665 4.785 4.120 0.000 0.000 0.286 36 V C -0.967 174.970 176.094 -0.262 0.000 1.026 36 V CA -0.596 61.576 62.300 -0.214 0.000 0.868 36 V CB 1.081 32.901 31.823 -0.003 0.000 0.982 36 V HN 0.584 nan 8.190 nan 0.000 0.443 37 Y N 2.461 122.799 120.300 0.062 0.000 2.699 37 Y HA 0.810 5.361 4.550 0.000 0.000 0.326 37 Y C 1.222 177.156 175.900 0.058 0.000 1.141 37 Y CA -0.522 57.611 58.100 0.055 0.000 1.246 37 Y CB 2.161 40.650 38.460 0.048 0.000 1.426 37 Y HN 0.820 nan 8.280 nan 0.000 0.559 38 T N -3.582 111.135 114.554 0.271 0.000 4.381 38 T HA 0.126 4.476 4.350 0.000 0.000 0.309 38 T C -0.202 174.560 174.700 0.104 0.000 0.912 38 T CA -0.236 61.960 62.100 0.160 0.000 0.976 38 T CB -1.246 67.700 68.868 0.130 0.000 1.051 38 T HN 0.727 nan 8.240 nan 0.000 0.447 39 T N 1.491 116.090 114.554 0.075 0.000 2.788 39 T HA 0.350 4.700 4.350 0.000 0.000 0.333 39 T C 0.690 175.390 174.700 0.000 0.000 1.090 39 T CA 0.503 62.600 62.100 -0.004 0.000 1.094 39 T CB 0.387 69.213 68.868 -0.069 0.000 0.999 39 T HN 0.680 nan 8.240 nan 0.000 0.549 40 T N 0.595 115.138 114.554 -0.019 0.000 2.909 40 T HA 0.553 4.903 4.350 0.000 0.000 0.289 40 T C -2.021 172.655 174.700 -0.039 0.000 1.005 40 T CA -1.554 60.534 62.100 -0.020 0.000 1.084 40 T CB 0.760 69.617 68.868 -0.018 0.000 0.975 40 T HN 0.707 nan 8.240 nan 0.000 0.509 41 P HA 0.199 nan 4.420 nan 0.000 0.296 41 P C 0.544 177.813 177.300 -0.052 0.000 1.295 41 P CA -0.554 62.508 63.100 -0.063 0.000 0.754 41 P CB 0.694 32.355 31.700 -0.064 0.000 1.311 42 K N 0.064 120.431 120.400 -0.055 0.000 3.054 42 K HA -0.007 4.313 4.320 0.000 0.000 0.348 42 K C 1.861 178.440 176.600 -0.034 0.000 1.024 42 K CA 0.722 56.982 56.287 -0.045 0.000 1.316 42 K CB -0.583 31.889 32.500 -0.046 0.000 1.328 42 K HN 0.370 nan 8.250 nan 0.000 0.534 43 K N 1.235 121.617 120.400 -0.030 0.000 1.992 43 K HA -0.003 4.317 4.320 0.000 0.000 0.210 43 K C -0.250 176.338 176.600 -0.020 0.000 1.036 43 K CA 0.592 56.865 56.287 -0.023 0.000 0.946 43 K CB -1.409 31.078 32.500 -0.021 0.000 0.742 43 K HN 0.321 nan 8.250 nan 0.000 0.442 44 P HA -0.159 nan 4.420 nan 0.000 0.216 44 P C -0.445 176.846 177.300 -0.015 0.000 1.150 44 P CA 1.266 64.357 63.100 -0.015 0.000 0.837 44 P CB -0.185 31.506 31.700 -0.015 0.000 0.786 45 N N -0.353 118.335 118.700 -0.020 0.000 2.489 45 N HA 0.356 5.096 4.740 0.000 0.000 0.284 45 N C -0.519 174.979 175.510 -0.019 0.000 1.158 45 N CA -0.479 52.560 53.050 -0.019 0.000 0.965 45 N CB 1.041 39.514 38.487 -0.024 0.000 1.195 45 N HN -0.060 nan 8.380 nan 0.000 0.506 46 S N 0.132 115.824 115.700 -0.013 0.000 2.572 46 S HA 0.801 5.271 4.470 0.000 0.000 0.274 46 S C -1.235 173.363 174.600 -0.002 0.000 1.150 46 S CA -0.205 57.990 58.200 -0.010 0.000 0.944 46 S CB 1.072 64.268 63.200 -0.006 0.000 1.071 46 S HN 0.826 nan 8.310 nan 0.000 0.479 47 A N 3.543 126.363 122.820 0.001 0.000 4.999 47 A HA 0.599 4.919 4.320 0.000 0.000 0.234 47 A C -2.077 175.520 177.584 0.022 0.000 0.948 47 A CA -0.596 51.450 52.037 0.014 0.000 0.605 47 A CB 0.024 19.036 19.000 0.019 0.000 1.908 47 A HN 0.900 nan 8.150 nan 0.000 0.935 48 L N 0.673 121.922 121.223 0.043 0.000 2.625 48 L HA 0.367 4.707 4.340 0.000 0.000 0.255 48 L C -0.551 176.381 176.870 0.103 0.000 1.493 48 L CA -0.700 54.176 54.840 0.061 0.000 0.796 48 L CB 0.909 43.006 42.059 0.063 0.000 1.064 48 L HN 0.513 nan 8.230 nan 0.000 0.516 49 R N 1.573 122.130 120.500 0.094 0.000 2.473 49 R HA 0.025 4.365 4.340 0.000 0.000 0.315 49 R C -0.007 176.492 176.300 0.332 0.000 0.972 49 R CA 0.332 56.558 56.100 0.209 0.000 1.047 49 R CB -0.236 29.985 30.300 -0.131 0.000 0.932 49 R HN 0.210 nan 8.270 nan 0.000 0.411 50 K N 2.586 123.226 120.400 0.399 0.000 2.315 50 K HA 0.168 4.488 4.320 0.000 0.000 0.291 50 K C -0.189 176.500 176.600 0.148 0.000 1.074 50 K CA -0.190 56.164 56.287 0.111 0.000 0.936 50 K CB 0.507 32.881 32.500 -0.209 0.000 1.049 50 K HN 0.224 nan 8.250 nan 0.000 0.471 51 V N 1.480 121.516 119.914 0.204 0.000 3.240 51 V HA 0.548 4.668 4.120 0.000 0.000 0.306 51 V C -0.223 175.962 176.094 0.151 0.000 1.227 51 V CA -0.982 61.456 62.300 0.231 0.000 1.047 51 V CB 1.683 33.673 31.823 0.278 0.000 1.203 51 V HN 1.002 nan 8.190 nan 0.000 0.471 52 C N 0.153 119.549 119.300 0.161 0.000 3.254 52 C HA 0.585 5.045 4.460 0.000 0.000 0.405 52 C C -0.788 174.255 174.990 0.089 0.000 1.027 52 C CA -0.980 58.073 59.018 0.058 0.000 1.192 52 C CB 0.839 28.589 27.740 0.017 0.000 1.567 52 C HN 0.983 nan 8.230 nan 0.000 0.582 53 R N 2.676 123.191 120.500 0.026 0.000 2.220 53 R HA 0.630 4.970 4.340 0.000 0.000 0.340 53 R C -0.368 175.952 176.300 0.033 0.000 1.076 53 R CA -0.079 56.073 56.100 0.087 0.000 0.920 53 R CB 0.533 30.914 30.300 0.135 0.000 1.062 53 R HN 0.770 nan 8.270 nan 0.000 0.469 54 V N 4.233 124.179 119.914 0.052 0.000 2.834 54 V HA 0.412 4.532 4.120 0.000 0.000 0.313 54 V C 0.322 176.437 176.094 0.035 0.000 1.060 54 V CA -0.837 61.483 62.300 0.032 0.000 0.989 54 V CB 1.708 33.547 31.823 0.028 0.000 1.041 54 V HN 0.669 nan 8.190 nan 0.000 0.459 55 R N 2.359 122.877 120.500 0.031 0.000 2.312 55 R HA 0.501 4.841 4.340 0.000 0.000 0.310 55 R C -0.735 175.584 176.300 0.033 0.000 1.064 55 R CA -0.509 55.615 56.100 0.039 0.000 0.983 55 R CB 0.392 30.718 30.300 0.042 0.000 1.139 55 R HN 0.690 nan 8.270 nan 0.000 0.536 56 L N 1.753 122.995 121.223 0.030 0.000 2.472 56 L HA -0.021 4.319 4.340 0.000 0.000 0.273 56 L C 2.232 179.114 176.870 0.019 0.000 1.254 56 L CA 0.296 55.139 54.840 0.004 0.000 0.823 56 L CB 0.429 42.472 42.059 -0.026 0.000 1.096 56 L HN 0.701 nan 8.230 nan 0.000 0.521 57 T N -1.839 112.710 114.554 -0.008 0.000 2.708 57 T HA -0.183 4.167 4.350 0.000 0.000 0.266 57 T C 1.318 176.025 174.700 0.012 0.000 1.037 57 T CA 1.317 63.415 62.100 -0.003 0.000 1.146 57 T CB -0.577 68.279 68.868 -0.021 0.000 0.865 57 T HN 0.767 nan 8.240 nan 0.000 0.435 58 N N 2.261 120.957 118.700 -0.007 0.000 2.571 58 N HA 0.170 4.910 4.740 0.000 0.000 0.189 58 N C 1.192 176.797 175.510 0.158 0.000 1.154 58 N CA 0.608 53.667 53.050 0.016 0.000 0.907 58 N CB -1.001 37.416 38.487 -0.116 0.000 0.977 58 N HN 0.892 nan 8.380 nan 0.000 0.449 59 G N -0.531 108.368 108.800 0.165 0.000 2.401 59 G HA2 -0.228 3.732 3.960 0.000 0.000 0.283 59 G HA3 -0.228 3.732 3.960 0.000 0.000 0.283 59 G C -0.872 174.230 174.900 0.337 0.000 1.117 59 G CA -0.310 44.907 45.100 0.194 0.000 1.051 59 G HN 0.283 nan 8.290 nan 0.000 0.510 60 F N 0.550 120.486 119.950 -0.024 0.000 2.550 60 F HA 0.356 4.883 4.527 0.000 0.000 0.348 60 F C 0.601 176.388 175.800 -0.022 0.000 1.219 60 F CA -1.652 56.335 58.000 -0.022 0.000 1.203 60 F CB 1.286 40.258 39.000 -0.045 0.000 1.436 60 F HN 0.373 nan 8.300 nan 0.000 0.541 61 E N 3.036 123.269 120.200 0.055 0.000 2.406 61 E HA 0.300 4.651 4.350 0.000 0.000 0.247 61 E C -0.396 176.247 176.600 0.072 0.000 1.160 61 E CA -0.054 56.377 56.400 0.051 0.000 0.950 61 E CB 0.361 30.078 29.700 0.028 0.000 0.993 61 E HN 0.419 nan 8.360 nan 0.000 0.472 62 V N 1.173 121.147 119.914 0.100 0.000 3.139 62 V HA 0.714 4.834 4.120 0.000 0.000 0.310 62 V C -0.061 176.140 176.094 0.177 0.000 1.260 62 V CA -0.349 62.053 62.300 0.171 0.000 1.064 62 V CB 1.650 33.626 31.823 0.255 0.000 1.160 62 V HN 0.621 nan 8.190 nan 0.000 0.470 63 T N -0.599 114.103 114.554 0.247 0.000 2.893 63 T HA 0.819 5.169 4.350 0.000 0.000 0.291 63 T C -0.468 174.384 174.700 0.253 0.000 1.028 63 T CA 0.069 62.298 62.100 0.216 0.000 0.995 63 T CB 1.332 70.311 68.868 0.184 0.000 1.051 63 T HN 2.011 nan 8.240 nan 0.000 0.470 64 S N 2.011 117.837 115.700 0.209 0.000 2.668 64 S HA 0.428 4.898 4.470 0.000 0.000 0.277 64 S C -0.957 173.782 174.600 0.232 0.000 1.170 64 S CA -0.984 57.343 58.200 0.213 0.000 0.994 64 S CB 0.743 64.076 63.200 0.222 0.000 1.051 64 S HN 0.795 nan 8.310 nan 0.000 0.484 65 Y N 3.183 123.540 120.300 0.095 0.000 2.652 65 Y HA 0.359 4.909 4.550 0.000 0.000 0.344 65 Y C -0.305 175.723 175.900 0.213 0.000 1.254 65 Y CA -0.507 57.687 58.100 0.156 0.000 1.480 65 Y CB 0.336 38.913 38.460 0.195 0.000 1.345 65 Y HN 0.686 nan 8.280 nan 0.000 0.617 66 I N 5.852 126.101 120.570 -0.536 0.000 2.377 66 I HA 0.290 4.460 4.170 0.000 0.000 0.282 66 I C 0.887 176.563 176.117 -0.736 0.000 1.091 66 I CA -0.191 60.821 61.300 -0.479 0.000 1.207 66 I CB 0.252 38.001 38.000 -0.417 0.000 1.429 66 I HN 0.767 nan 8.210 nan 0.000 0.491 67 G N 3.405 111.918 108.800 -0.477 0.000 2.794 67 G HA2 0.417 4.377 3.960 0.000 0.000 0.249 67 G HA3 0.417 4.377 3.960 0.000 0.000 0.249 67 G C 0.419 175.299 174.900 -0.034 0.000 1.236 67 G CA 0.302 45.271 45.100 -0.217 0.000 0.880 67 G HN 1.034 nan 8.290 nan 0.000 0.586 68 G N -1.015 107.810 108.800 0.043 0.000 2.757 68 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 68 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 68 G C -0.220 174.599 174.900 -0.135 0.000 1.452 68 G CA -0.022 44.950 45.100 -0.214 0.000 0.922 68 G HN 0.869 nan 8.290 nan 0.000 0.588 69 E N 0.670 120.785 120.200 -0.143 0.000 2.217 69 E HA 0.479 4.829 4.350 0.000 0.000 0.279 69 E C 0.855 177.444 176.600 -0.018 0.000 1.068 69 E CA 0.225 56.588 56.400 -0.063 0.000 0.882 69 E CB 0.866 30.528 29.700 -0.063 0.000 1.039 69 E HN 2.123 nan 8.360 nan 0.000 0.418 70 G N 3.277 112.099 108.800 0.036 0.000 3.138 70 G HA2 -0.197 3.763 3.960 0.000 0.000 0.685 70 G HA3 -0.197 3.763 3.960 0.000 0.000 0.685 70 G C -0.270 174.725 174.900 0.158 0.000 0.995 70 G CA -0.082 45.086 45.100 0.114 0.000 0.849 70 G HN 0.772 nan 8.290 nan 0.000 0.537 71 H N 0.629 119.681 119.070 -0.030 0.000 3.664 71 H HA 0.742 5.298 4.556 0.000 0.000 0.282 71 H C 0.941 176.257 175.328 -0.019 0.000 1.666 71 H CA -0.190 55.841 56.048 -0.028 0.000 1.548 71 H CB 0.854 30.595 29.762 -0.035 0.000 1.247 71 H HN 0.906 nan 8.280 nan 0.000 0.857 72 N N -0.489 118.064 118.700 -0.245 0.000 1.863 72 N HA 0.034 4.774 4.740 0.000 0.000 0.226 72 N C -0.535 174.850 175.510 -0.208 0.000 1.421 72 N CA -0.178 52.713 53.050 -0.266 0.000 0.746 72 N CB 0.272 38.696 38.487 -0.106 0.000 1.059 72 N HN 0.423 nan 8.380 nan 0.000 0.518 73 L N 1.502 122.659 121.223 -0.111 0.000 2.559 73 L HA 0.045 4.385 4.340 0.000 0.000 0.282 73 L C 1.183 178.012 176.870 -0.069 0.000 1.232 73 L CA 0.463 55.294 54.840 -0.014 0.000 0.885 73 L CB 0.203 42.328 42.059 0.111 0.000 1.131 73 L HN 0.142 nan 8.230 nan 0.000 0.498 74 Q N 1.820 121.584 119.800 -0.060 0.000 2.968 74 Q HA 0.082 4.422 4.340 0.000 0.000 0.245 74 Q C 0.939 176.878 176.000 -0.102 0.000 1.136 74 Q CA -0.192 55.562 55.803 -0.081 0.000 0.410 74 Q CB 0.315 29.008 28.738 -0.075 0.000 5.262 74 Q HN 0.708 nan 8.270 nan 0.000 0.356 75 E N -0.041 120.070 120.200 -0.149 0.000 2.205 75 E HA 0.009 4.359 4.350 0.000 0.000 0.219 75 E C 0.323 176.760 176.600 -0.272 0.000 0.948 75 E CA 0.151 56.379 56.400 -0.288 0.000 0.993 75 E CB 0.151 29.565 29.700 -0.476 0.000 1.441 75 E HN 0.307 nan 8.360 nan 0.000 0.511 76 H N 1.078 120.139 119.070 -0.015 0.000 2.983 76 H HA 0.297 4.853 4.556 0.000 0.000 0.222 76 H C -0.601 174.721 175.328 -0.008 0.000 1.828 76 H CA 0.034 56.075 56.048 -0.011 0.000 1.309 76 H CB -0.801 28.955 29.762 -0.009 0.000 1.644 76 H HN -0.043 nan 8.280 nan 0.000 0.561 77 S N 1.332 117.060 115.700 0.046 0.000 2.465 77 S HA 0.166 4.636 4.470 0.000 0.000 0.279 77 S C 0.710 175.332 174.600 0.037 0.000 1.201 77 S CA -0.685 57.535 58.200 0.034 0.000 1.053 77 S CB 1.567 64.774 63.200 0.013 0.000 0.953 77 S HN 0.163 nan 8.310 nan 0.000 0.488 78 V N 6.378 126.312 119.914 0.034 0.000 2.387 78 V HA 0.289 4.409 4.120 0.000 0.000 0.260 78 V C 0.355 176.461 176.094 0.020 0.000 1.054 78 V CA -0.079 62.237 62.300 0.026 0.000 0.967 78 V CB -0.889 30.946 31.823 0.020 0.000 1.036 78 V HN 0.757 nan 8.190 nan 0.000 0.481 79 I N 2.807 123.389 120.570 0.019 0.000 3.108 79 I HA 0.744 4.914 4.170 0.000 0.000 0.312 79 I C -1.025 175.099 176.117 0.011 0.000 1.095 79 I CA -1.180 60.131 61.300 0.019 0.000 1.000 79 I CB 2.156 40.173 38.000 0.028 0.000 1.229 79 I HN 0.331 nan 8.210 nan 0.000 0.454 80 L N 2.648 123.878 121.223 0.012 0.000 2.365 80 L HA 0.624 4.964 4.340 0.000 0.000 0.267 80 L C -0.734 176.144 176.870 0.013 0.000 1.033 80 L CA -0.690 54.153 54.840 0.004 0.000 0.802 80 L CB 1.649 43.710 42.059 0.004 0.000 1.267 80 L HN 0.422 nan 8.230 nan 0.000 0.457 81 I N 2.048 122.619 120.570 0.003 0.000 2.465 81 I HA 0.382 4.552 4.170 0.000 0.000 0.291 81 I C 0.650 176.799 176.117 0.053 0.000 1.014 81 I CA -0.309 61.005 61.300 0.024 0.000 1.093 81 I CB 1.589 39.551 38.000 -0.062 0.000 1.267 81 I HN 0.700 nan 8.210 nan 0.000 0.431 82 R N 4.052 124.619 120.500 0.112 0.000 2.103 82 R HA 0.293 4.633 4.340 0.000 0.000 0.212 82 R C 0.519 176.910 176.300 0.152 0.000 1.107 82 R CA 1.048 57.213 56.100 0.109 0.000 1.025 82 R CB 0.381 30.743 30.300 0.104 0.000 0.929 82 R HN 0.905 nan 8.270 nan 0.000 0.456 83 G N -0.539 108.401 108.800 0.234 0.000 2.858 83 G HA2 0.056 4.016 3.960 0.000 0.000 0.272 83 G HA3 0.056 4.016 3.960 0.000 0.000 0.272 83 G C -0.344 174.633 174.900 0.128 0.000 1.003 83 G CA -0.345 44.900 45.100 0.242 0.000 1.241 83 G HN 0.636 nan 8.290 nan 0.000 0.569 84 G N 1.700 110.538 108.800 0.063 0.000 2.378 84 G HA2 0.732 4.692 3.960 0.000 0.000 0.291 84 G HA3 0.732 4.692 3.960 0.000 0.000 0.291 84 G C 0.138 174.927 174.900 -0.185 0.000 1.421 84 G CA -0.084 45.046 45.100 0.051 0.000 1.154 84 G HN 1.249 nan 8.290 nan 0.000 0.590 85 R N 0.322 120.714 120.500 -0.180 0.000 2.697 85 R HA 0.329 4.669 4.340 0.000 0.000 0.265 85 R C -0.687 175.510 176.300 -0.172 0.000 1.009 85 R CA -0.192 55.777 56.100 -0.218 0.000 1.099 85 R CB 0.592 30.792 30.300 -0.167 0.000 0.965 85 R HN 0.100 nan 8.270 nan 0.000 0.428 86 V N 3.202 123.002 119.914 -0.190 0.000 2.459 86 V HA 0.144 4.264 4.120 0.000 0.000 0.295 86 V C 1.320 177.345 176.094 -0.116 0.000 1.029 86 V CA -0.803 61.414 62.300 -0.138 0.000 0.874 86 V CB 1.372 33.075 31.823 -0.201 0.000 0.985 86 V HN 0.936 nan 8.190 nan 0.000 0.438 87 K N 2.335 122.685 120.400 -0.083 0.000 1.985 87 K HA -0.151 4.169 4.320 0.000 0.000 0.210 87 K C 1.217 177.768 176.600 -0.082 0.000 1.047 87 K CA 2.009 58.253 56.287 -0.071 0.000 0.932 87 K CB 0.049 32.520 32.500 -0.048 0.000 0.716 87 K HN 0.786 nan 8.250 nan 0.000 0.439 88 D N 0.272 120.614 120.400 -0.096 0.000 2.350 88 D HA -0.063 4.577 4.640 0.000 0.000 0.216 88 D C -0.149 176.083 176.300 -0.114 0.000 0.968 88 D CA 0.628 54.569 54.000 -0.098 0.000 0.894 88 D CB 0.191 40.929 40.800 -0.104 0.000 0.909 88 D HN 0.092 nan 8.370 nan 0.000 0.520 89 L N 2.470 123.611 121.223 -0.136 0.000 2.356 89 L HA 0.306 4.646 4.340 0.000 0.000 0.264 89 L C -2.345 174.467 176.870 -0.097 0.000 1.029 89 L CA -1.695 53.070 54.840 -0.125 0.000 0.897 89 L CB 0.938 42.895 42.059 -0.169 0.000 1.256 89 L HN -0.211 nan 8.230 nan 0.000 0.444 90 P HA 0.211 nan 4.420 nan 0.000 0.271 90 P C 0.837 178.103 177.300 -0.057 0.000 1.216 90 P CA 0.574 63.634 63.100 -0.067 0.000 0.776 90 P CB 1.731 33.397 31.700 -0.057 0.000 0.881 91 G N 1.557 110.324 108.800 -0.056 0.000 2.253 91 G HA2 -0.219 3.741 3.960 0.000 0.000 0.251 91 G HA3 -0.219 3.741 3.960 0.000 0.000 0.251 91 G C -0.040 174.842 174.900 -0.029 0.000 0.998 91 G CA 0.051 45.131 45.100 -0.033 0.000 0.621 91 G HN 0.534 nan 8.290 nan 0.000 0.524 92 V N 1.358 121.239 119.914 -0.056 0.000 2.304 92 V HA 0.514 4.634 4.120 0.000 0.000 0.262 92 V C 1.007 176.992 176.094 -0.182 0.000 1.061 92 V CA 0.007 62.273 62.300 -0.057 0.000 0.872 92 V CB 0.897 32.701 31.823 -0.032 0.000 1.077 92 V HN 0.373 nan 8.190 nan 0.000 0.480 93 R N 2.500 122.803 120.500 -0.329 0.000 2.509 93 R HA 0.375 4.715 4.340 0.000 0.000 0.300 93 R C -0.750 175.114 176.300 -0.726 0.000 0.985 93 R CA 0.045 55.818 56.100 -0.546 0.000 1.092 93 R CB 0.284 30.195 30.300 -0.648 0.000 1.237 93 R HN 0.607 nan 8.270 nan 0.000 0.546 94 Y N -1.398 118.850 120.300 -0.086 0.000 2.576 94 Y HA 0.481 5.031 4.550 0.000 0.000 0.346 94 Y C -0.199 175.648 175.900 -0.089 0.000 1.018 94 Y CA -1.329 56.741 58.100 -0.050 0.000 1.050 94 Y CB 1.514 39.985 38.460 0.018 0.000 1.280 94 Y HN -0.074 nan 8.280 nan 0.000 0.474 95 H N -0.472 118.733 119.070 0.226 0.000 2.609 95 H HA 0.396 4.952 4.556 0.000 0.000 0.344 95 H C -0.780 174.603 175.328 0.092 0.000 1.040 95 H CA -1.081 55.052 56.048 0.143 0.000 1.216 95 H CB 1.552 31.373 29.762 0.100 0.000 1.529 95 H HN 0.700 nan 8.280 nan 0.000 0.519 96 T N 0.749 115.431 114.554 0.213 0.000 2.870 96 T HA 0.129 4.479 4.350 0.000 0.000 0.300 96 T C 0.412 175.145 174.700 0.055 0.000 0.989 96 T CA -0.882 61.280 62.100 0.103 0.000 1.139 96 T CB 0.455 69.363 68.868 0.067 0.000 0.920 96 T HN 0.190 nan 8.240 nan 0.000 0.537 97 V N 5.433 125.369 119.914 0.036 0.000 2.381 97 V HA 0.143 4.263 4.120 0.000 0.000 0.257 97 V C 1.281 177.377 176.094 0.004 0.000 1.057 97 V CA -0.461 61.842 62.300 0.005 0.000 1.013 97 V CB -0.869 30.957 31.823 0.005 0.000 1.069 97 V HN 0.777 nan 8.190 nan 0.000 0.484 98 R N 3.611 124.107 120.500 -0.006 0.000 2.489 98 R HA 0.338 4.678 4.340 0.000 0.000 0.287 98 R C 1.422 177.736 176.300 0.023 0.000 1.053 98 R CA 0.838 56.953 56.100 0.024 0.000 1.036 98 R CB 0.518 30.856 30.300 0.064 0.000 0.966 98 R HN 1.042 nan 8.270 nan 0.000 0.432 99 G N 1.072 109.889 108.800 0.029 0.000 2.258 99 G HA2 -0.297 3.663 3.960 0.000 0.000 0.233 99 G HA3 -0.297 3.663 3.960 0.000 0.000 0.233 99 G C 0.191 175.100 174.900 0.014 0.000 1.006 99 G CA 0.029 45.142 45.100 0.023 0.000 0.620 99 G HN 0.858 nan 8.290 nan 0.000 0.511 100 A N 0.274 123.100 122.820 0.011 0.000 2.302 100 A HA 0.878 5.198 4.320 0.000 0.000 0.285 100 A C 1.489 179.079 177.584 0.010 0.000 1.105 100 A CA 0.537 52.579 52.037 0.008 0.000 0.816 100 A CB 0.409 19.411 19.000 0.004 0.000 1.067 100 A HN 1.515 nan 8.150 nan 0.000 0.489 101 L N -0.622 120.605 121.223 0.007 0.000 5.840 101 L HA -0.382 3.958 4.340 0.000 0.000 0.053 101 L C 1.014 177.890 176.870 0.010 0.000 2.327 101 L CA 1.485 56.330 54.840 0.008 0.000 1.715 101 L CB -0.882 41.182 42.059 0.009 0.000 2.706 101 L HN 0.797 nan 8.230 nan 0.000 0.957 102 D N -0.540 119.868 120.400 0.012 0.000 2.347 102 D HA 0.035 4.675 4.640 0.000 0.000 0.215 102 D C 0.626 176.934 176.300 0.014 0.000 0.976 102 D CA 0.785 54.793 54.000 0.012 0.000 0.884 102 D CB -0.371 40.438 40.800 0.015 0.000 0.915 102 D HN 0.394 nan 8.370 nan 0.000 0.526 103 C N 2.568 121.880 119.300 0.020 0.000 2.555 103 C HA 0.414 4.874 4.460 0.000 0.000 0.385 103 C C 1.396 176.402 174.990 0.025 0.000 1.296 103 C CA -0.748 58.287 59.018 0.028 0.000 1.757 103 C CB -1.372 26.388 27.740 0.034 0.000 2.445 103 C HN 0.328 nan 8.230 nan 0.000 0.571 104 S N 5.452 121.167 115.700 0.024 0.000 2.625 104 S HA 0.691 5.161 4.470 0.000 0.000 0.258 104 S C 0.342 174.964 174.600 0.035 0.000 1.256 104 S CA 0.157 58.370 58.200 0.022 0.000 0.983 104 S CB 0.634 63.841 63.200 0.012 0.000 1.032 104 S HN 1.366 nan 8.310 nan 0.000 0.572 105 G N -1.067 107.753 108.800 0.034 0.000 2.537 105 G HA2 0.548 4.508 3.960 0.000 0.000 0.308 105 G HA3 0.548 4.508 3.960 0.000 0.000 0.308 105 G C -0.940 173.985 174.900 0.041 0.000 1.237 105 G CA -0.994 44.137 45.100 0.052 0.000 0.968 105 G HN 0.845 nan 8.290 nan 0.000 0.481 106 V N 1.696 121.640 119.914 0.050 0.000 2.425 106 V HA 0.091 4.211 4.120 0.000 0.000 0.276 106 V C 0.328 176.413 176.094 -0.014 0.000 1.017 106 V CA -0.363 61.932 62.300 -0.010 0.000 1.062 106 V CB -0.484 31.277 31.823 -0.102 0.000 0.997 106 V HN 0.786 nan 8.190 nan 0.000 0.476 107 K N 2.895 123.285 120.400 -0.016 0.000 2.138 107 K HA 0.427 4.747 4.320 0.000 0.000 0.251 107 K C 0.291 176.876 176.600 -0.025 0.000 1.015 107 K CA -0.452 55.827 56.287 -0.014 0.000 0.917 107 K CB -0.010 32.484 32.500 -0.011 0.000 1.021 107 K HN 0.556 nan 8.250 nan 0.000 0.485 108 D N -2.732 117.658 120.400 -0.018 0.000 2.880 108 D HA -0.220 4.420 4.640 0.000 0.000 0.198 108 D C -0.401 175.883 176.300 -0.026 0.000 1.059 108 D CA 1.576 55.564 54.000 -0.020 0.000 1.019 108 D CB -0.735 40.051 40.800 -0.024 0.000 1.112 108 D HN 0.580 nan 8.370 nan 0.000 0.424 109 R N 1.141 121.621 120.500 -0.033 0.000 2.570 109 R HA 0.184 4.524 4.340 0.000 0.000 0.277 109 R C 0.940 177.233 176.300 -0.011 0.000 1.039 109 R CA 0.618 56.694 56.100 -0.040 0.000 1.065 109 R CB 0.554 30.828 30.300 -0.044 0.000 0.964 109 R HN -0.044 nan 8.270 nan 0.000 0.428 110 K N 2.691 123.086 120.400 -0.009 0.000 2.431 110 K HA 0.126 4.446 4.320 0.000 0.000 0.213 110 K C -0.054 176.555 176.600 0.015 0.000 1.258 110 K CA 0.444 56.733 56.287 0.003 0.000 0.845 110 K CB -0.115 32.384 32.500 -0.001 0.000 1.498 110 K HN 0.595 nan 8.250 nan 0.000 0.451 111 Q N 0.734 120.542 119.800 0.013 0.000 2.327 111 Q HA 0.433 4.773 4.340 0.000 0.000 0.254 111 Q C -0.392 175.640 176.000 0.053 0.000 0.952 111 Q CA 0.166 55.984 55.803 0.026 0.000 0.884 111 Q CB 0.911 29.660 28.738 0.019 0.000 1.224 111 Q HN 0.387 nan 8.270 nan 0.000 0.422 112 A N 2.202 125.061 122.820 0.066 0.000 2.475 112 A HA -0.255 4.065 4.320 0.000 0.000 0.295 112 A C 0.677 178.350 177.584 0.147 0.000 1.457 112 A CA 0.896 52.996 52.037 0.105 0.000 0.734 112 A CB -1.140 17.953 19.000 0.155 0.000 1.118 112 A HN 0.937 nan 8.150 nan 0.000 0.400 113 R N -0.054 120.502 120.500 0.092 0.000 2.210 113 R HA 0.027 4.367 4.340 0.000 0.000 0.203 113 R C 2.432 178.778 176.300 0.076 0.000 1.010 113 R CA 1.048 57.203 56.100 0.093 0.000 1.008 113 R CB -0.110 30.222 30.300 0.052 0.000 0.923 113 R HN 0.666 nan 8.270 nan 0.000 0.469 114 S N 1.114 116.838 115.700 0.040 0.000 2.378 114 S HA -0.144 4.326 4.470 0.000 0.000 0.221 114 S C 0.511 175.092 174.600 -0.031 0.000 1.037 114 S CA 1.394 59.596 58.200 0.002 0.000 1.069 114 S CB -0.056 63.135 63.200 -0.014 0.000 1.006 114 S HN 0.251 nan 8.310 nan 0.000 0.423 115 K N -0.231 120.110 120.400 -0.099 0.000 2.276 115 K HA 0.134 4.454 4.320 0.000 0.000 0.259 115 K C -0.082 176.380 176.600 -0.230 0.000 1.001 115 K CA 0.275 56.367 56.287 -0.325 0.000 0.927 115 K CB -0.015 32.111 32.500 -0.624 0.000 0.969 115 K HN 0.450 nan 8.250 nan 0.000 0.490 116 Y N -1.287 118.990 120.300 -0.037 0.000 4.929 116 Y HA -0.247 4.303 4.550 0.000 0.000 0.253 116 Y C 0.818 176.704 175.900 -0.022 0.000 0.946 116 Y CA 0.519 58.597 58.100 -0.036 0.000 1.905 116 Y CB -2.217 36.222 38.460 -0.034 0.000 1.400 116 Y HN 1.021 nan 8.280 nan 0.000 0.531 117 G N 0.715 109.554 108.800 0.064 0.000 2.261 117 G HA2 -0.000 3.960 3.960 0.000 0.000 0.220 117 G HA3 -0.000 3.960 3.960 0.000 0.000 0.220 117 G C -0.686 174.248 174.900 0.058 0.000 0.572 117 G CA 0.251 45.378 45.100 0.044 0.000 1.011 117 G HN 0.860 nan 8.290 nan 0.000 0.328 118 V N 3.856 123.802 119.914 0.053 0.000 2.532 118 V HA 0.325 4.446 4.120 0.000 0.000 0.294 118 V C 0.434 176.545 176.094 0.029 0.000 1.036 118 V CA -1.442 60.884 62.300 0.043 0.000 0.876 118 V CB 1.684 33.539 31.823 0.052 0.000 1.012 118 V HN 0.712 nan 8.190 nan 0.000 0.432 119 K N 2.574 122.986 120.400 0.020 0.000 2.234 119 K HA 0.255 4.575 4.320 0.000 0.000 0.251 119 K C 0.485 177.093 176.600 0.014 0.000 1.011 119 K CA -0.586 55.710 56.287 0.014 0.000 0.889 119 K CB 1.140 33.646 32.500 0.010 0.000 1.011 119 K HN 0.679 nan 8.250 nan 0.000 0.505 120 R N 2.006 122.513 120.500 0.011 0.000 2.640 120 R HA -0.041 4.299 4.340 0.000 0.000 0.270 120 R C -1.175 175.129 176.300 0.008 0.000 1.024 120 R CA -0.766 55.340 56.100 0.009 0.000 1.085 120 R CB 0.210 30.515 30.300 0.007 0.000 0.963 120 R HN 0.422 nan 8.270 nan 0.000 0.426 121 P HA -0.189 nan 4.420 nan 0.000 0.205 121 P C -0.218 177.084 177.300 0.003 0.000 1.193 121 P CA 1.915 65.017 63.100 0.005 0.000 0.929 121 P CB 0.164 31.866 31.700 0.004 0.000 0.772 122 K N -2.688 117.714 120.400 0.003 0.000 3.105 122 K HA 0.613 4.933 4.320 0.000 0.000 0.209 122 K C 0.404 177.005 176.600 0.002 0.000 1.828 122 K CA 0.105 56.393 56.287 0.002 0.000 1.382 122 K CB 0.374 32.875 32.500 0.001 0.000 2.153 122 K HN 0.283 nan 8.250 nan 0.000 0.588 123 A N 0.000 122.821 122.820 0.002 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486