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 3ccu_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 K N 2.097 122.497 120.400 0.000 0.000 2.361 2 K HA 0.201 4.521 4.320 0.000 0.000 0.196 2 K C 0.188 176.788 176.600 -0.000 0.000 1.039 2 K CA 0.001 56.288 56.287 0.000 0.000 1.001 2 K CB -0.116 32.385 32.500 0.001 0.000 0.795 2 K HN 0.604 nan 8.250 nan 0.000 0.495 3 Q N 1.938 121.738 119.800 -0.000 0.000 2.271 3 Q HA 0.061 4.401 4.340 0.000 0.000 0.273 3 Q C -1.991 174.008 176.000 -0.001 0.000 1.051 3 Q CA -1.679 54.124 55.803 -0.001 0.000 0.901 3 Q CB 0.991 29.728 28.738 -0.000 0.000 1.174 3 Q HN 0.024 nan 8.270 nan 0.000 0.385 4 P HA -0.227 nan 4.420 nan 0.000 0.216 4 P C 0.343 177.642 177.300 -0.002 0.000 1.157 4 P CA 1.290 64.389 63.100 -0.001 0.000 0.880 4 P CB 0.312 32.011 31.700 -0.001 0.000 0.791 5 D N -0.800 119.599 120.400 -0.002 0.000 2.104 5 D HA -0.156 4.484 4.640 0.000 0.000 0.194 5 D C 1.858 178.156 176.300 -0.003 0.000 0.994 5 D CA 1.207 55.206 54.000 -0.002 0.000 0.830 5 D CB -0.403 40.397 40.800 -0.002 0.000 0.959 5 D HN 0.193 nan 8.370 nan 0.000 0.452 6 K N 0.048 120.447 120.400 -0.003 0.000 2.097 6 K HA -0.089 4.231 4.320 0.000 0.000 0.205 6 K C 2.146 178.744 176.600 -0.005 0.000 1.050 6 K CA 0.653 56.938 56.287 -0.003 0.000 0.938 6 K CB 0.025 32.524 32.500 -0.002 0.000 0.718 6 K HN 0.157 nan 8.250 nan 0.000 0.442 7 Q N 0.848 120.645 119.800 -0.004 0.000 1.993 7 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 7 Q C 2.137 178.133 176.000 -0.007 0.000 0.984 7 Q CA 1.550 57.350 55.803 -0.005 0.000 0.837 7 Q CB -0.265 28.471 28.738 -0.004 0.000 0.902 7 Q HN 0.304 nan 8.270 nan 0.000 0.423 8 R N 0.631 121.128 120.500 -0.006 0.000 2.105 8 R HA -0.141 4.199 4.340 0.000 0.000 0.239 8 R C 2.367 178.661 176.300 -0.009 0.000 1.135 8 R CA 1.447 57.543 56.100 -0.007 0.000 0.967 8 R CB -0.229 30.068 30.300 -0.005 0.000 0.861 8 R HN 0.183 nan 8.270 nan 0.000 0.442 9 K N 0.985 121.380 120.400 -0.008 0.000 2.026 9 K HA -0.138 4.182 4.320 0.000 0.000 0.208 9 K C 2.149 178.742 176.600 -0.011 0.000 1.048 9 K CA 1.946 58.228 56.287 -0.008 0.000 0.929 9 K CB -0.081 32.416 32.500 -0.006 0.000 0.713 9 K HN 0.169 nan 8.250 nan 0.000 0.439 10 S N 0.027 115.720 115.700 -0.012 0.000 2.447 10 S HA -0.155 4.315 4.470 0.000 0.000 0.233 10 S C 1.806 176.393 174.600 -0.023 0.000 1.006 10 S CA 0.939 59.129 58.200 -0.016 0.000 0.957 10 S CB -0.181 63.010 63.200 -0.014 0.000 0.773 10 S HN 0.443 nan 8.310 nan 0.000 0.507 11 Q N 0.597 120.385 119.800 -0.021 0.000 2.123 11 Q HA 0.188 4.528 4.340 0.000 0.000 0.196 11 Q C 2.462 178.446 176.000 -0.027 0.000 0.958 11 Q CA 0.632 56.420 55.803 -0.026 0.000 0.841 11 Q CB -0.110 28.616 28.738 -0.020 0.000 0.915 11 Q HN 0.511 nan 8.270 nan 0.000 0.455 12 R N 0.520 121.007 120.500 -0.021 0.000 2.189 12 R HA 0.008 4.348 4.340 0.000 0.000 0.223 12 R C 1.245 177.532 176.300 -0.022 0.000 1.092 12 R CA 0.814 56.903 56.100 -0.020 0.000 0.989 12 R CB 0.194 30.486 30.300 -0.014 0.000 0.876 12 R HN 0.085 nan 8.270 nan 0.000 0.457 13 R N -0.190 120.297 120.500 -0.022 0.000 2.546 13 R HA 0.276 4.616 4.340 0.000 0.000 0.320 13 R C -0.319 175.964 176.300 -0.028 0.000 1.021 13 R CA -0.269 55.819 56.100 -0.021 0.000 1.088 13 R CB 1.267 31.559 30.300 -0.014 0.000 1.278 13 R HN -0.014 nan 8.270 nan 0.000 0.557 14 A N 2.736 125.531 122.820 -0.043 0.000 2.440 14 A HA 0.310 4.630 4.320 0.000 0.000 0.251 14 A C -2.133 175.406 177.584 -0.074 0.000 1.089 14 A CA -1.141 50.856 52.037 -0.065 0.000 0.779 14 A CB 0.042 18.991 19.000 -0.086 0.000 1.022 14 A HN -0.043 nan 8.150 nan 0.000 0.492 15 P HA 0.051 nan 4.420 nan 0.000 0.269 15 P C 1.154 178.407 177.300 -0.079 0.000 1.217 15 P CA -0.338 62.745 63.100 -0.027 0.000 0.783 15 P CB 0.435 32.173 31.700 0.063 0.000 0.898 16 L N 1.441 122.653 121.223 -0.017 0.000 1.997 16 L HA -0.289 4.051 4.340 0.000 0.000 0.216 16 L C 2.576 179.363 176.870 -0.139 0.000 1.074 16 L CA 1.908 56.704 54.840 -0.073 0.000 0.763 16 L CB -0.967 41.076 42.059 -0.027 0.000 0.890 16 L HN 0.679 nan 8.230 nan 0.000 0.434 17 H N -0.475 118.558 119.070 -0.062 0.000 2.456 17 H HA -0.148 4.408 4.556 0.000 0.000 0.296 17 H C 1.521 176.895 175.328 0.077 0.000 1.079 17 H CA 1.456 57.535 56.048 0.052 0.000 1.322 17 H CB -0.341 29.482 29.762 0.102 0.000 1.388 17 H HN 0.514 nan 8.280 nan 0.000 0.538 18 E N 0.652 120.473 120.200 -0.632 0.000 2.435 18 E HA 0.036 4.386 4.350 0.000 0.000 0.195 18 E C 1.896 178.375 176.600 -0.202 0.000 1.029 18 E CA -0.179 55.965 56.400 -0.426 0.000 0.865 18 E CB 0.232 29.665 29.700 -0.445 0.000 0.833 18 E HN 0.491 nan 8.360 nan 0.000 0.510 19 R N -0.091 120.275 120.500 -0.223 0.000 2.299 19 R HA 0.020 4.360 4.340 0.000 0.000 0.197 19 R C 1.605 177.816 176.300 -0.147 0.000 0.971 19 R CA 0.211 56.205 56.100 -0.176 0.000 1.030 19 R CB 0.062 30.252 30.300 -0.184 0.000 0.932 19 R HN 0.258 nan 8.270 nan 0.000 0.477 20 H N 1.866 120.907 119.070 -0.048 0.000 2.353 20 H HA -0.115 4.441 4.556 0.000 0.000 0.300 20 H C 1.779 177.089 175.328 -0.030 0.000 1.090 20 H CA 1.472 57.502 56.048 -0.029 0.000 1.327 20 H CB 0.137 29.889 29.762 -0.016 0.000 1.383 20 H HN 0.262 nan 8.280 nan 0.000 0.508 21 K N 1.102 121.552 120.400 0.084 0.000 2.515 21 K HA -0.092 4.228 4.320 0.000 0.000 0.196 21 K C 1.354 177.961 176.600 0.012 0.000 1.038 21 K CA 0.985 57.293 56.287 0.035 0.000 0.967 21 K CB -0.003 32.505 32.500 0.015 0.000 0.780 21 K HN 0.347 nan 8.250 nan 0.000 0.483 22 Q N 1.076 120.875 119.800 -0.002 0.000 2.425 22 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 22 Q C 0.964 176.962 176.000 -0.003 0.000 0.933 22 Q CA 0.589 56.385 55.803 -0.011 0.000 0.939 22 Q CB 0.816 29.536 28.738 -0.030 0.000 1.044 22 Q HN 0.354 nan 8.270 nan 0.000 0.513 23 V N -2.336 117.584 119.914 0.010 0.000 2.940 23 V HA 0.364 4.484 4.120 0.000 0.000 0.366 23 V C -0.052 176.054 176.094 0.019 0.000 1.353 23 V CA -0.600 61.708 62.300 0.014 0.000 1.232 23 V CB -0.155 31.678 31.823 0.017 0.000 1.278 23 V HN 0.047 nan 8.190 nan 0.000 0.546 24 R N 1.485 121.995 120.500 0.016 0.000 2.410 24 R HA 0.848 5.188 4.340 0.000 0.000 0.288 24 R C -0.089 176.216 176.300 0.008 0.000 1.051 24 R CA 0.440 56.547 56.100 0.012 0.000 1.021 24 R CB 1.821 32.127 30.300 0.011 0.000 1.032 24 R HN 0.589 nan 8.270 nan 0.000 0.481 25 A N 1.446 124.269 122.820 0.006 0.000 2.435 25 A HA 0.395 4.715 4.320 0.000 0.000 0.304 25 A C -0.389 177.200 177.584 0.008 0.000 1.064 25 A CA -0.622 51.420 52.037 0.007 0.000 0.727 25 A CB 1.896 20.900 19.000 0.007 0.000 1.284 25 A HN 0.567 nan 8.150 nan 0.000 0.415 26 T N 1.277 115.838 114.554 0.011 0.000 2.932 26 T HA 0.414 4.764 4.350 0.000 0.000 0.312 26 T C 0.075 174.785 174.700 0.017 0.000 1.071 26 T CA 0.340 62.448 62.100 0.014 0.000 1.128 26 T CB -0.466 68.412 68.868 0.016 0.000 0.984 26 T HN 0.394 nan 8.240 nan 0.000 0.549 27 L N 3.498 124.735 121.223 0.023 0.000 2.379 27 L HA 0.414 4.755 4.340 0.000 0.000 0.269 27 L C 1.191 178.082 176.870 0.035 0.000 1.084 27 L CA -0.903 53.957 54.840 0.033 0.000 0.802 27 L CB 1.463 43.552 42.059 0.049 0.000 1.175 27 L HN 0.781 nan 8.230 nan 0.000 0.448 28 S N 1.058 116.781 115.700 0.039 0.000 2.612 28 S HA 0.170 4.640 4.470 0.000 0.000 0.253 28 S C 1.139 175.760 174.600 0.035 0.000 1.346 28 S CA -0.037 58.183 58.200 0.034 0.000 0.976 28 S CB 0.930 64.151 63.200 0.034 0.000 0.949 28 S HN 0.705 nan 8.310 nan 0.000 0.584 29 A N 0.800 123.635 122.820 0.026 0.000 1.877 29 A HA -0.092 4.228 4.320 0.000 0.000 0.216 29 A C 1.827 179.423 177.584 0.021 0.000 1.186 29 A CA 1.739 53.788 52.037 0.021 0.000 0.620 29 A CB -1.258 17.750 19.000 0.014 0.000 0.822 29 A HN 0.865 nan 8.150 nan 0.000 0.443 30 D N 0.205 120.617 120.400 0.020 0.000 2.097 30 D HA -0.127 4.513 4.640 0.000 0.000 0.195 30 D C 1.951 178.264 176.300 0.022 0.000 0.989 30 D CA 1.145 55.152 54.000 0.012 0.000 0.827 30 D CB -0.456 40.351 40.800 0.012 0.000 0.966 30 D HN 0.450 nan 8.370 nan 0.000 0.456 31 L N 0.344 121.606 121.223 0.065 0.000 2.093 31 L HA -0.096 4.244 4.340 0.000 0.000 0.208 31 L C 2.623 179.583 176.870 0.150 0.000 1.085 31 L CA 0.951 55.879 54.840 0.147 0.000 0.755 31 L CB -0.211 41.946 42.059 0.164 0.000 0.904 31 L HN -0.051 nan 8.230 nan 0.000 0.435 32 R N -0.163 120.388 120.500 0.086 0.000 2.096 32 R HA -0.209 4.131 4.340 0.000 0.000 0.235 32 R C 2.227 178.556 176.300 0.047 0.000 1.127 32 R CA 1.535 57.678 56.100 0.071 0.000 0.968 32 R CB -0.176 30.150 30.300 0.044 0.000 0.861 32 R HN 0.260 nan 8.270 nan 0.000 0.440 33 E N 1.144 121.354 120.200 0.018 0.000 2.072 33 E HA -0.193 4.157 4.350 0.000 0.000 0.190 33 E C 1.750 178.315 176.600 -0.058 0.000 0.982 33 E CA 1.478 57.869 56.400 -0.014 0.000 0.803 33 E CB -0.003 29.685 29.700 -0.020 0.000 0.755 33 E HN 0.307 nan 8.360 nan 0.000 0.453 34 E N -1.334 118.798 120.200 -0.112 0.000 2.072 34 E HA -0.169 4.181 4.350 0.000 0.000 0.191 34 E C 1.026 177.371 176.600 -0.425 0.000 0.985 34 E CA 1.082 57.293 56.400 -0.315 0.000 0.801 34 E CB -0.089 29.322 29.700 -0.481 0.000 0.750 34 E HN 0.463 nan 8.360 nan 0.000 0.452 35 Y N -1.120 119.180 120.300 -0.000 0.000 2.467 35 Y HA 0.312 4.862 4.550 0.000 0.000 0.250 35 Y C 1.101 177.000 175.900 -0.001 0.000 1.155 35 Y CA 0.101 58.200 58.100 -0.001 0.000 1.249 35 Y CB 1.378 39.837 38.460 -0.002 0.000 1.146 35 Y HN 0.162 nan 8.280 nan 0.000 0.524 36 G N 1.308 110.168 108.800 0.100 0.000 2.273 36 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 36 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 36 G C -0.254 174.686 174.900 0.068 0.000 1.047 36 G CA 0.161 45.299 45.100 0.064 0.000 0.869 36 G HN 0.428 nan 8.290 nan 0.000 0.502 37 Q N -2.223 117.625 119.800 0.080 0.000 2.495 37 Q HA 0.624 4.964 4.340 0.000 0.000 0.287 37 Q C 0.986 177.015 176.000 0.048 0.000 1.078 37 Q CA -0.982 54.855 55.803 0.057 0.000 0.793 37 Q CB 1.510 30.281 28.738 0.054 0.000 1.459 37 Q HN 0.186 nan 8.270 nan 0.000 0.422 38 R N 0.285 120.804 120.500 0.032 0.000 2.175 38 R HA 0.119 4.459 4.340 0.000 0.000 0.202 38 R C 0.132 176.446 176.300 0.024 0.000 1.018 38 R CA 0.849 56.965 56.100 0.027 0.000 1.029 38 R CB 0.531 30.843 30.300 0.020 0.000 0.959 38 R HN 0.711 nan 8.270 nan 0.000 0.480 39 N N -1.173 117.538 118.700 0.018 0.000 3.157 39 N HA 0.366 5.106 4.740 0.000 0.000 0.291 39 N C -1.660 173.849 175.510 -0.002 0.000 1.515 39 N CA -0.788 52.268 53.050 0.010 0.000 0.807 39 N CB 2.166 40.658 38.487 0.009 0.000 1.672 39 N HN -0.087 nan 8.380 nan 0.000 0.592 40 V N -0.644 119.264 119.914 -0.010 0.000 3.264 40 V HA 0.356 4.476 4.120 0.000 0.000 0.294 40 V C -1.223 174.859 176.094 -0.020 0.000 1.429 40 V CA -0.913 61.370 62.300 -0.028 0.000 1.053 40 V CB 2.466 34.256 31.823 -0.055 0.000 1.128 40 V HN 0.776 nan 8.190 nan 0.000 0.452 41 R N 2.963 123.448 120.500 -0.026 0.000 2.296 41 R HA 0.424 4.764 4.340 0.000 0.000 0.323 41 R C -0.819 175.475 176.300 -0.010 0.000 1.067 41 R CA -0.198 55.899 56.100 -0.006 0.000 0.946 41 R CB 0.778 31.076 30.300 -0.003 0.000 0.991 41 R HN 0.635 nan 8.270 nan 0.000 0.448 42 V N 5.608 125.522 119.914 0.001 0.000 2.644 42 V HA -0.074 4.046 4.120 0.000 0.000 0.305 42 V C 0.722 176.815 176.094 -0.000 0.000 1.053 42 V CA 0.700 62.999 62.300 -0.002 0.000 1.186 42 V CB 0.278 32.103 31.823 0.004 0.000 0.895 42 V HN 0.815 nan 8.190 nan 0.000 0.490 43 N N 2.007 120.701 118.700 -0.010 0.000 2.292 43 N HA 0.589 5.329 4.740 0.000 0.000 0.303 43 N C -0.398 175.106 175.510 -0.010 0.000 1.140 43 N CA -0.579 52.465 53.050 -0.011 0.000 0.788 43 N CB 2.159 40.632 38.487 -0.024 0.000 1.361 43 N HN 0.751 nan 8.380 nan 0.000 0.489 44 A N 0.502 123.316 122.820 -0.010 0.000 2.438 44 A HA 0.497 4.817 4.320 0.000 0.000 0.280 44 A C 1.097 178.676 177.584 -0.010 0.000 1.160 44 A CA 0.832 52.862 52.037 -0.011 0.000 0.821 44 A CB -0.676 18.314 19.000 -0.016 0.000 1.101 44 A HN 0.922 nan 8.150 nan 0.000 0.515 45 G N 2.373 111.169 108.800 -0.007 0.000 3.006 45 G HA2 -0.120 3.840 3.960 0.000 0.000 0.195 45 G HA3 -0.120 3.840 3.960 0.000 0.000 0.195 45 G C -0.125 174.772 174.900 -0.005 0.000 1.034 45 G CA -0.025 45.072 45.100 -0.006 0.000 0.807 45 G HN 0.643 nan 8.290 nan 0.000 0.469 46 D N 1.712 122.107 120.400 -0.007 0.000 2.382 46 D HA 0.502 5.142 4.640 0.000 0.000 0.240 46 D C 0.294 176.595 176.300 0.001 0.000 1.146 46 D CA 0.804 54.800 54.000 -0.006 0.000 0.897 46 D CB 1.019 41.813 40.800 -0.011 0.000 1.197 46 D HN 0.106 nan 8.370 nan 0.000 0.432 47 T N 0.666 115.223 114.554 0.005 0.000 2.824 47 T HA 0.533 4.883 4.350 0.000 0.000 0.280 47 T C -0.206 174.499 174.700 0.010 0.000 0.995 47 T CA -0.570 61.535 62.100 0.008 0.000 1.009 47 T CB 1.486 70.361 68.868 0.012 0.000 0.955 47 T HN 0.005 nan 8.240 nan 0.000 0.452 48 V N 2.719 122.639 119.914 0.009 0.000 3.007 48 V HA 0.545 4.665 4.120 0.000 0.000 0.311 48 V C -1.049 175.054 176.094 0.015 0.000 1.120 48 V CA -1.027 61.279 62.300 0.011 0.000 0.980 48 V CB 2.412 34.239 31.823 0.006 0.000 1.033 48 V HN 1.010 nan 8.190 nan 0.000 0.429 49 E N 2.957 123.168 120.200 0.019 0.000 2.176 49 E HA 0.644 4.995 4.350 0.000 0.000 0.267 49 E C -1.394 175.223 176.600 0.029 0.000 0.893 49 E CA -0.743 55.672 56.400 0.025 0.000 0.761 49 E CB 2.044 31.759 29.700 0.026 0.000 1.133 49 E HN 0.305 nan 8.360 nan 0.000 0.409 50 V N 5.194 125.132 119.914 0.040 0.000 2.479 50 V HA 0.002 4.122 4.120 0.000 0.000 0.281 50 V C 0.897 177.022 176.094 0.052 0.000 1.031 50 V CA 0.047 62.378 62.300 0.052 0.000 1.038 50 V CB 0.270 32.147 31.823 0.090 0.000 0.981 50 V HN 0.805 nan 8.190 nan 0.000 0.478 51 L N 4.177 125.425 121.223 0.042 0.000 2.616 51 L HA 0.283 4.623 4.340 0.000 0.000 0.229 51 L C 1.888 178.779 176.870 0.036 0.000 1.110 51 L CA 0.143 55.004 54.840 0.035 0.000 0.884 51 L CB -0.018 42.057 42.059 0.026 0.000 1.115 51 L HN 0.576 nan 8.230 nan 0.000 0.481 52 R N -0.534 119.993 120.500 0.046 0.000 2.622 52 R HA 0.274 4.614 4.340 0.000 0.000 0.180 52 R C 1.142 177.474 176.300 0.054 0.000 0.813 52 R CA 0.733 56.858 56.100 0.043 0.000 1.049 52 R CB -0.429 29.891 30.300 0.034 0.000 1.438 52 R HN 0.179 nan 8.270 nan 0.000 0.636 53 G N 1.192 110.044 108.800 0.086 0.000 2.441 53 G HA2 -0.096 3.864 3.960 0.000 0.000 0.258 53 G HA3 -0.096 3.864 3.960 0.000 0.000 0.258 53 G C 0.355 175.298 174.900 0.073 0.000 1.487 53 G CA 0.062 45.226 45.100 0.106 0.000 1.058 53 G HN 0.065 nan 8.290 nan 0.000 0.552 54 D N -0.726 119.706 120.400 0.053 0.000 2.347 54 D HA 0.011 4.651 4.640 0.000 0.000 0.215 54 D C 1.390 177.504 176.300 -0.310 0.000 0.976 54 D CA 0.629 54.539 54.000 -0.150 0.000 0.884 54 D CB 0.063 40.706 40.800 -0.262 0.000 0.915 54 D HN 0.225 nan 8.370 nan 0.000 0.526 55 F N 0.692 120.638 119.950 -0.007 0.000 2.641 55 F HA 0.313 4.840 4.527 0.000 0.000 0.302 55 F C 1.094 176.892 175.800 -0.003 0.000 1.098 55 F CA -0.619 57.377 58.000 -0.006 0.000 1.318 55 F CB -0.064 38.931 39.000 -0.009 0.000 1.035 55 F HN -0.248 nan 8.300 nan 0.000 0.551 56 A N 0.447 123.334 122.820 0.112 0.000 2.566 56 A HA 0.392 4.712 4.320 0.000 0.000 0.245 56 A C 1.498 179.114 177.584 0.054 0.000 1.056 56 A CA 1.114 53.195 52.037 0.073 0.000 0.757 56 A CB -0.691 18.333 19.000 0.040 0.000 0.979 56 A HN 0.943 nan 8.150 nan 0.000 0.508 57 G N 1.731 110.564 108.800 0.055 0.000 2.278 57 G HA2 -0.164 3.796 3.960 0.000 0.000 0.210 57 G HA3 -0.164 3.796 3.960 0.000 0.000 0.210 57 G C 0.115 175.046 174.900 0.051 0.000 1.000 57 G CA 0.215 45.340 45.100 0.042 0.000 0.635 57 G HN 0.802 nan 8.290 nan 0.000 0.495 58 E N 1.055 121.302 120.200 0.078 0.000 2.349 58 E HA 0.513 4.863 4.350 0.000 0.000 0.265 58 E C -0.192 176.443 176.600 0.058 0.000 1.064 58 E CA -0.097 56.351 56.400 0.080 0.000 0.886 58 E CB 0.935 30.715 29.700 0.132 0.000 1.036 58 E HN 0.501 nan 8.360 nan 0.000 0.413 59 E N 0.034 120.260 120.200 0.043 0.000 2.299 59 E HA 0.677 5.027 4.350 0.000 0.000 0.265 59 E C -0.433 176.181 176.600 0.022 0.000 0.911 59 E CA -0.874 55.544 56.400 0.029 0.000 0.789 59 E CB 2.232 31.947 29.700 0.025 0.000 1.246 59 E HN 0.602 nan 8.360 nan 0.000 0.427 60 G N 0.817 109.625 108.800 0.013 0.000 2.466 60 G HA2 0.121 4.081 3.960 0.000 0.000 0.291 60 G HA3 0.121 4.081 3.960 0.000 0.000 0.291 60 G C -1.570 173.333 174.900 0.004 0.000 1.460 60 G CA -0.773 44.331 45.100 0.007 0.000 0.791 60 G HN 0.410 nan 8.290 nan 0.000 0.505 61 E N -0.167 120.035 120.200 0.004 0.000 2.259 61 E HA 0.418 4.768 4.350 0.000 0.000 0.281 61 E C -0.063 176.539 176.600 0.004 0.000 1.027 61 E CA -0.486 55.917 56.400 0.004 0.000 0.838 61 E CB 1.493 31.196 29.700 0.005 0.000 1.066 61 E HN 0.208 nan 8.360 nan 0.000 0.401 62 V N 6.975 126.891 119.914 0.004 0.000 2.421 62 V HA -0.058 4.062 4.120 0.000 0.000 0.271 62 V C 1.232 177.331 176.094 0.009 0.000 1.031 62 V CA 0.037 62.341 62.300 0.008 0.000 1.032 62 V CB 0.318 32.143 31.823 0.004 0.000 1.009 62 V HN 0.717 nan 8.190 nan 0.000 0.477 63 I N 3.408 123.992 120.570 0.023 0.000 2.852 63 I HA 0.128 4.298 4.170 0.000 0.000 0.264 63 I C 0.878 176.990 176.117 -0.009 0.000 1.179 63 I CA 0.849 62.160 61.300 0.019 0.000 1.480 63 I CB -0.861 37.166 38.000 0.044 0.000 1.111 63 I HN 0.758 nan 8.210 nan 0.000 0.441 64 N N -0.549 118.135 118.700 -0.026 0.000 2.504 64 N HA 0.392 5.132 4.740 0.000 0.000 0.268 64 N C -1.674 173.767 175.510 -0.115 0.000 1.184 64 N CA -0.295 52.681 53.050 -0.124 0.000 0.875 64 N CB 2.173 40.469 38.487 -0.319 0.000 1.630 64 N HN -0.268 nan 8.380 nan 0.000 0.486 65 V N 2.063 121.914 119.914 -0.105 0.000 2.447 65 V HA 0.347 4.467 4.120 0.000 0.000 0.292 65 V C -1.094 174.951 176.094 -0.082 0.000 1.021 65 V CA -0.691 61.569 62.300 -0.066 0.000 0.850 65 V CB 1.285 33.095 31.823 -0.022 0.000 1.005 65 V HN 0.712 nan 8.190 nan 0.000 0.426 66 D N 4.095 124.443 120.400 -0.088 0.000 2.396 66 D HA 0.357 4.997 4.640 0.000 0.000 0.225 66 D C 0.901 177.166 176.300 -0.058 0.000 1.121 66 D CA -0.167 53.785 54.000 -0.080 0.000 0.853 66 D CB 1.580 42.330 40.800 -0.083 0.000 1.043 66 D HN 0.397 nan 8.370 nan 0.000 0.500 67 L N 2.646 123.827 121.223 -0.070 0.000 2.141 67 L HA -0.089 4.251 4.340 0.000 0.000 0.209 67 L C 1.798 178.620 176.870 -0.080 0.000 1.094 67 L CA 0.686 55.470 54.840 -0.093 0.000 0.763 67 L CB -0.105 41.862 42.059 -0.153 0.000 0.908 67 L HN 0.428 nan 8.230 nan 0.000 0.437 68 D N 0.866 121.228 120.400 -0.063 0.000 2.087 68 D HA -0.213 4.428 4.640 0.000 0.000 0.192 68 D C 1.911 178.189 176.300 -0.037 0.000 0.993 68 D CA 1.611 55.581 54.000 -0.048 0.000 0.828 68 D CB 0.124 40.901 40.800 -0.038 0.000 0.968 68 D HN 0.106 nan 8.370 nan 0.000 0.448 69 K N -0.492 119.891 120.400 -0.028 0.000 2.444 69 K HA 0.367 4.687 4.320 0.000 0.000 0.193 69 K C 0.465 177.056 176.600 -0.014 0.000 1.024 69 K CA 0.532 56.810 56.287 -0.015 0.000 1.077 69 K CB 0.341 32.841 32.500 0.000 0.000 0.833 69 K HN 0.200 nan 8.250 nan 0.000 0.517 70 A N 1.035 123.839 122.820 -0.026 0.000 2.610 70 A HA -0.155 4.165 4.320 0.000 0.000 0.299 70 A C -0.139 177.441 177.584 -0.006 0.000 1.487 70 A CA 0.707 52.730 52.037 -0.023 0.000 0.743 70 A CB -1.768 17.217 19.000 -0.025 0.000 1.070 70 A HN 0.157 nan 8.150 nan 0.000 0.439 71 V N 0.611 120.527 119.914 0.003 0.000 3.159 71 V HA 0.883 5.003 4.120 0.000 0.000 0.308 71 V C -0.248 175.871 176.094 0.042 0.000 1.190 71 V CA -0.228 62.087 62.300 0.027 0.000 1.037 71 V CB 2.331 34.179 31.823 0.043 0.000 1.060 71 V HN 1.251 nan 8.190 nan 0.000 0.437 72 I N 0.413 121.027 120.570 0.074 0.000 2.828 72 I HA 0.701 4.871 4.170 0.000 0.000 0.302 72 I C -1.489 174.765 176.117 0.230 0.000 1.101 72 I CA -0.744 60.615 61.300 0.099 0.000 1.031 72 I CB 2.442 40.465 38.000 0.039 0.000 1.231 72 I HN 0.589 nan 8.210 nan 0.000 0.427 73 H N 3.763 122.803 119.070 -0.050 0.000 2.541 73 H HA 0.640 5.196 4.556 0.000 0.000 0.316 73 H C -0.653 174.636 175.328 -0.066 0.000 1.043 73 H CA -0.738 55.271 56.048 -0.065 0.000 1.232 73 H CB 1.826 31.557 29.762 -0.052 0.000 1.406 73 H HN 0.415 nan 8.280 nan 0.000 0.469 74 V N 2.799 122.709 119.914 -0.007 0.000 2.547 74 V HA 0.121 4.241 4.120 0.000 0.000 0.299 74 V C 0.607 176.671 176.094 -0.051 0.000 1.040 74 V CA -1.042 61.240 62.300 -0.030 0.000 0.913 74 V CB 1.873 33.661 31.823 -0.058 0.000 0.992 74 V HN 0.761 nan 8.190 nan 0.000 0.449 75 E N 3.175 123.361 120.200 -0.023 0.000 2.465 75 E HA -0.032 4.318 4.350 0.000 0.000 0.260 75 E C 0.142 176.721 176.600 -0.034 0.000 0.980 75 E CA 0.484 56.872 56.400 -0.020 0.000 0.927 75 E CB 0.167 29.865 29.700 -0.003 0.000 0.934 75 E HN 0.762 nan 8.360 nan 0.000 0.459 76 D N 1.569 121.948 120.400 -0.035 0.000 2.946 76 D HA -0.170 4.470 4.640 0.000 0.000 0.202 76 D C -0.450 175.816 176.300 -0.057 0.000 1.068 76 D CA 0.940 54.929 54.000 -0.018 0.000 1.011 76 D CB -1.028 39.784 40.800 0.020 0.000 1.105 76 D HN 0.250 nan 8.370 nan 0.000 0.425 77 V N 2.151 121.942 119.914 -0.206 0.000 2.223 77 V HA 0.319 4.439 4.120 0.000 0.000 0.249 77 V C 0.981 176.769 176.094 -0.510 0.000 1.233 77 V CA 0.721 62.667 62.300 -0.590 0.000 1.131 77 V CB 0.498 31.939 31.823 -0.636 0.000 1.298 77 V HN 0.313 nan 8.190 nan 0.000 0.498 78 T N 1.811 116.216 114.554 -0.247 0.000 2.888 78 T HA 0.845 5.195 4.350 0.000 0.000 0.288 78 T C -0.770 173.971 174.700 0.070 0.000 1.063 78 T CA -0.865 61.174 62.100 -0.102 0.000 1.010 78 T CB 2.197 71.042 68.868 -0.039 0.000 1.214 78 T HN 0.158 nan 8.240 nan 0.000 0.533 79 L N 0.270 121.514 121.223 0.035 0.000 2.354 79 L HA 0.592 4.932 4.340 0.000 0.000 0.264 79 L C -0.258 176.634 176.870 0.036 0.000 1.008 79 L CA -0.961 53.922 54.840 0.070 0.000 0.819 79 L CB 2.336 44.425 42.059 0.050 0.000 1.339 79 L HN 0.814 nan 8.230 nan 0.000 0.420 80 E N 2.851 123.074 120.200 0.037 0.000 2.109 80 E HA 0.246 4.596 4.350 0.000 0.000 0.278 80 E C -0.804 175.805 176.600 0.016 0.000 0.954 80 E CA -0.594 55.820 56.400 0.023 0.000 0.779 80 E CB 0.995 30.708 29.700 0.023 0.000 1.093 80 E HN 0.367 nan 8.360 nan 0.000 0.401 81 K N 1.895 122.301 120.400 0.011 0.000 2.187 81 K HA 0.059 4.380 4.320 0.000 0.000 0.247 81 K C 1.182 177.787 176.600 0.008 0.000 1.019 81 K CA 0.059 56.351 56.287 0.008 0.000 0.893 81 K CB 0.487 32.990 32.500 0.006 0.000 1.025 81 K HN 0.514 nan 8.250 nan 0.000 0.500 82 T N 1.050 115.608 114.554 0.006 0.000 2.746 82 T HA -0.165 4.185 4.350 0.000 0.000 0.267 82 T C 1.265 175.968 174.700 0.005 0.000 1.039 82 T CA 1.922 64.025 62.100 0.005 0.000 1.142 82 T CB -0.384 68.487 68.868 0.005 0.000 0.866 82 T HN 0.719 nan 8.240 nan 0.000 0.444 83 D N 0.888 121.291 120.400 0.005 0.000 2.350 83 D HA 0.129 4.769 4.640 0.000 0.000 0.216 83 D C 1.618 177.921 176.300 0.005 0.000 0.968 83 D CA 1.026 55.029 54.000 0.005 0.000 0.894 83 D CB -0.691 40.112 40.800 0.005 0.000 0.909 83 D HN 0.549 nan 8.370 nan 0.000 0.520 84 G N -0.088 108.716 108.800 0.006 0.000 2.238 84 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 84 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 84 G C 0.017 174.922 174.900 0.008 0.000 0.996 84 G CA 0.032 45.136 45.100 0.007 0.000 0.632 84 G HN 0.580 nan 8.290 nan 0.000 0.503 85 E N 1.142 121.346 120.200 0.007 0.000 2.414 85 E HA 0.331 4.681 4.350 0.000 0.000 0.263 85 E C -0.176 176.428 176.600 0.007 0.000 1.000 85 E CA -0.067 56.337 56.400 0.007 0.000 0.914 85 E CB 0.278 29.981 29.700 0.006 0.000 0.948 85 E HN 0.398 nan 8.360 nan 0.000 0.444 86 E N 3.699 123.903 120.200 0.006 0.000 2.089 86 E HA 0.182 4.532 4.350 0.000 0.000 0.284 86 E C -0.785 175.812 176.600 -0.006 0.000 1.023 86 E CA -0.642 55.761 56.400 0.005 0.000 0.819 86 E CB 1.005 30.711 29.700 0.010 0.000 1.076 86 E HN 0.386 nan 8.360 nan 0.000 0.396 87 V N 2.386 122.290 119.914 -0.016 0.000 2.630 87 V HA 0.653 4.773 4.120 0.000 0.000 0.305 87 V C -2.373 173.666 176.094 -0.092 0.000 1.046 87 V CA -2.636 59.641 62.300 -0.039 0.000 0.934 87 V CB 1.331 33.136 31.823 -0.029 0.000 1.003 87 V HN 0.525 nan 8.190 nan 0.000 0.451 88 P HA 0.205 nan 4.420 nan 0.000 0.271 88 P C -0.902 176.181 177.300 -0.361 0.000 1.216 88 P CA -0.188 62.716 63.100 -0.327 0.000 0.771 88 P CB 0.876 32.240 31.700 -0.559 0.000 0.864 89 R N 5.243 125.536 120.500 -0.346 0.000 2.204 89 R HA 0.419 4.759 4.340 0.000 0.000 0.341 89 R C -2.493 173.627 176.300 -0.300 0.000 1.035 89 R CA -2.524 53.416 56.100 -0.267 0.000 0.887 89 R CB -0.713 29.446 30.300 -0.236 0.000 1.114 89 R HN 0.286 nan 8.270 nan 0.000 0.473 90 P HA -0.006 nan 4.420 nan 0.000 0.266 90 P C -0.914 176.341 177.300 -0.075 0.000 1.193 90 P CA 0.242 63.271 63.100 -0.119 0.000 0.770 90 P CB 0.525 32.213 31.700 -0.020 0.000 0.836 91 L N 1.555 122.758 121.223 -0.032 0.000 2.401 91 L HA 0.415 4.755 4.340 0.000 0.000 0.266 91 L C 0.107 176.979 176.870 0.003 0.000 0.991 91 L CA -0.911 53.915 54.840 -0.024 0.000 0.818 91 L CB 2.091 44.124 42.059 -0.044 0.000 1.321 91 L HN 0.294 nan 8.230 nan 0.000 0.413 92 D N 0.861 121.265 120.400 0.007 0.000 2.308 92 D HA 0.043 4.683 4.640 0.000 0.000 0.251 92 D C 1.162 177.467 176.300 0.009 0.000 1.127 92 D CA -0.070 53.936 54.000 0.009 0.000 0.876 92 D CB 1.993 42.798 40.800 0.010 0.000 1.176 92 D HN 0.743 nan 8.370 nan 0.000 0.446 93 T N 0.044 114.604 114.554 0.009 0.000 2.946 93 T HA -0.198 4.152 4.350 0.000 0.000 0.271 93 T C 1.712 176.418 174.700 0.010 0.000 1.104 93 T CA 1.449 63.555 62.100 0.009 0.000 1.114 93 T CB -0.224 68.649 68.868 0.009 0.000 0.867 93 T HN 0.319 nan 8.240 nan 0.000 0.513 94 S N 1.475 117.181 115.700 0.010 0.000 2.515 94 S HA 0.042 4.512 4.470 0.000 0.000 0.231 94 S C 1.442 176.050 174.600 0.014 0.000 0.987 94 S CA 0.156 58.362 58.200 0.011 0.000 0.936 94 S CB -0.409 62.797 63.200 0.009 0.000 0.766 94 S HN 0.456 nan 8.310 nan 0.000 0.528 95 N N 0.894 119.603 118.700 0.016 0.000 2.279 95 N HA 0.394 5.134 4.740 0.000 0.000 0.226 95 N C -0.797 174.726 175.510 0.022 0.000 1.126 95 N CA 0.062 53.125 53.050 0.021 0.000 0.846 95 N CB 1.058 39.560 38.487 0.026 0.000 1.050 95 N HN 0.253 nan 8.380 nan 0.000 0.502 96 V N -0.005 119.920 119.914 0.018 0.000 3.078 96 V HA 0.474 4.594 4.120 0.000 0.000 0.311 96 V C -0.770 175.333 176.094 0.016 0.000 1.138 96 V CA -0.951 61.360 62.300 0.017 0.000 1.007 96 V CB 3.588 35.418 31.823 0.012 0.000 1.045 96 V HN 0.009 nan 8.190 nan 0.000 0.432 97 R N 2.092 122.602 120.500 0.017 0.000 2.575 97 R HA 0.695 5.035 4.340 0.000 0.000 0.293 97 R C -1.798 174.512 176.300 0.016 0.000 0.983 97 R CA -0.439 55.671 56.100 0.017 0.000 0.887 97 R CB 2.097 32.409 30.300 0.019 0.000 1.184 97 R HN 0.513 nan 8.270 nan 0.000 0.445 98 V N 3.921 123.845 119.914 0.016 0.000 2.488 98 V HA 0.124 4.244 4.120 0.000 0.000 0.277 98 V C 1.321 177.429 176.094 0.023 0.000 1.046 98 V CA 0.148 62.457 62.300 0.015 0.000 0.986 98 V CB 1.155 32.983 31.823 0.008 0.000 0.989 98 V HN 1.030 nan 8.190 nan 0.000 0.475 99 T N -0.462 114.105 114.554 0.023 0.000 2.985 99 T HA 0.260 4.610 4.350 0.000 0.000 0.254 99 T C 0.083 174.803 174.700 0.033 0.000 1.021 99 T CA 0.133 62.250 62.100 0.028 0.000 0.957 99 T CB 0.169 69.051 68.868 0.024 0.000 1.047 99 T HN 0.626 nan 8.240 nan 0.000 0.511 100 D N -0.258 120.159 120.400 0.028 0.000 2.878 100 D HA 0.507 5.147 4.640 0.000 0.000 0.211 100 D C -1.431 174.879 176.300 0.016 0.000 1.271 100 D CA -0.600 53.418 54.000 0.030 0.000 0.845 100 D CB 1.593 42.408 40.800 0.025 0.000 1.679 100 D HN 0.138 nan 8.370 nan 0.000 0.536 101 L N 1.919 123.151 121.223 0.015 0.000 2.344 101 L HA 0.510 4.850 4.340 0.000 0.000 0.272 101 L C -0.188 176.675 176.870 -0.013 0.000 1.035 101 L CA -0.845 53.984 54.840 -0.017 0.000 0.807 101 L CB 1.402 43.423 42.059 -0.063 0.000 1.237 101 L HN 0.414 nan 8.230 nan 0.000 0.442 102 D N 2.620 123.005 120.400 -0.025 0.000 2.443 102 D HA 0.255 4.895 4.640 0.000 0.000 0.221 102 D C -0.190 176.092 176.300 -0.030 0.000 1.097 102 D CA -0.211 53.778 54.000 -0.018 0.000 0.865 102 D CB 1.103 41.893 40.800 -0.016 0.000 1.034 102 D HN 0.400 nan 8.370 nan 0.000 0.511 103 L N 3.443 124.654 121.223 -0.020 0.000 2.984 103 L HA 0.240 4.580 4.340 0.000 0.000 0.246 103 L C 1.622 178.485 176.870 -0.013 0.000 1.268 103 L CA -0.227 54.599 54.840 -0.025 0.000 1.054 103 L CB 0.198 42.250 42.059 -0.013 0.000 1.393 103 L HN 0.273 nan 8.230 nan 0.000 0.532 104 E N 0.145 120.338 120.200 -0.012 0.000 2.153 104 E HA -0.160 4.190 4.350 0.000 0.000 0.194 104 E C 0.491 177.084 176.600 -0.011 0.000 0.988 104 E CA 0.685 57.080 56.400 -0.008 0.000 0.811 104 E CB 0.176 29.872 29.700 -0.007 0.000 0.746 104 E HN 0.336 nan 8.360 nan 0.000 0.466 105 D N 0.551 120.940 120.400 -0.019 0.000 2.343 105 D HA -0.010 4.630 4.640 0.000 0.000 0.255 105 D C 0.405 176.692 176.300 -0.021 0.000 1.187 105 D CA 0.157 54.144 54.000 -0.021 0.000 0.875 105 D CB 0.905 41.687 40.800 -0.030 0.000 1.136 105 D HN -0.000 nan 8.370 nan 0.000 0.469 106 E N 2.754 122.946 120.200 -0.015 0.000 2.077 106 E HA -0.202 4.148 4.350 0.000 0.000 0.193 106 E C 1.474 178.065 176.600 -0.016 0.000 0.989 106 E CA 1.071 57.465 56.400 -0.010 0.000 0.800 106 E CB 0.192 29.888 29.700 -0.007 0.000 0.746 106 E HN 0.505 nan 8.360 nan 0.000 0.452 107 K N 0.667 121.054 120.400 -0.022 0.000 2.057 107 K HA -0.126 4.194 4.320 0.000 0.000 0.207 107 K C 2.311 178.887 176.600 -0.040 0.000 1.049 107 K CA 0.922 57.192 56.287 -0.028 0.000 0.931 107 K CB -0.133 32.348 32.500 -0.031 0.000 0.714 107 K HN -0.001 nan 8.250 nan 0.000 0.440 108 R N 1.590 122.059 120.500 -0.051 0.000 2.081 108 R HA -0.179 4.161 4.340 0.000 0.000 0.235 108 R C 2.203 178.454 176.300 -0.082 0.000 1.131 108 R CA 1.691 57.747 56.100 -0.073 0.000 0.960 108 R CB -0.038 30.214 30.300 -0.080 0.000 0.856 108 R HN 0.250 nan 8.270 nan 0.000 0.436 109 E N -0.181 119.982 120.200 -0.060 0.000 2.051 109 E HA -0.204 4.146 4.350 0.000 0.000 0.192 109 E C 1.775 178.368 176.600 -0.012 0.000 0.991 109 E CA 1.298 57.671 56.400 -0.045 0.000 0.799 109 E CB -0.117 29.581 29.700 -0.004 0.000 0.748 109 E HN 0.457 nan 8.360 nan 0.000 0.449 110 A N 1.310 124.126 122.820 -0.007 0.000 1.877 110 A HA -0.201 4.119 4.320 0.000 0.000 0.216 110 A C 2.228 179.813 177.584 0.001 0.000 1.186 110 A CA 1.597 53.638 52.037 0.006 0.000 0.620 110 A CB -0.587 18.413 19.000 -0.001 0.000 0.822 110 A HN 0.202 nan 8.150 nan 0.000 0.443 111 R N -0.711 119.776 120.500 -0.022 0.000 2.091 111 R HA -0.088 4.252 4.340 0.000 0.000 0.238 111 R C 2.107 178.392 176.300 -0.025 0.000 1.136 111 R CA 1.521 57.605 56.100 -0.027 0.000 0.959 111 R CB -0.400 29.871 30.300 -0.048 0.000 0.856 111 R HN 0.568 nan 8.270 nan 0.000 0.437 112 L N 0.177 121.366 121.223 -0.056 0.000 2.017 112 L HA -0.193 4.147 4.340 0.000 0.000 0.208 112 L C 2.201 179.127 176.870 0.092 0.000 1.073 112 L CA 1.606 56.398 54.840 -0.080 0.000 0.745 112 L CB -0.312 41.543 42.059 -0.340 0.000 0.894 112 L HN 0.286 nan 8.230 nan 0.000 0.432 113 E N -0.321 119.964 120.200 0.143 0.000 2.152 113 E HA -0.082 4.268 4.350 0.000 0.000 0.192 113 E C 0.935 177.592 176.600 0.094 0.000 0.983 113 E CA 0.573 57.084 56.400 0.184 0.000 0.818 113 E CB 0.034 29.830 29.700 0.160 0.000 0.758 113 E HN 0.435 nan 8.360 nan 0.000 0.467 114 S N 1.667 117.402 115.700 0.057 0.000 2.544 114 S HA -0.055 4.415 4.470 0.000 0.000 0.290 114 S C 0.893 175.515 174.600 0.036 0.000 1.276 114 S CA -0.016 58.205 58.200 0.035 0.000 1.075 114 S CB 1.112 64.324 63.200 0.020 0.000 0.849 114 S HN 0.279 nan 8.310 nan 0.000 0.494 115 E N 1.988 122.206 120.200 0.030 0.000 2.152 115 E HA -0.145 4.205 4.350 0.000 0.000 0.192 115 E C 0.808 177.420 176.600 0.020 0.000 0.983 115 E CA 1.138 57.554 56.400 0.027 0.000 0.818 115 E CB -0.229 29.483 29.700 0.021 0.000 0.758 115 E HN 0.668 nan 8.360 nan 0.000 0.467 116 D N 0.374 120.783 120.400 0.016 0.000 2.224 116 D HA -0.019 4.621 4.640 0.000 0.000 0.205 116 D C 0.075 176.381 176.300 0.010 0.000 0.965 116 D CA 1.041 55.048 54.000 0.012 0.000 0.852 116 D CB 0.030 40.835 40.800 0.009 0.000 0.947 116 D HN 0.295 nan 8.370 nan 0.000 0.494 117 D N -1.490 118.916 120.400 0.010 0.000 2.689 117 D HA 0.398 5.038 4.640 0.000 0.000 0.255 117 D C -0.913 175.391 176.300 0.006 0.000 1.113 117 D CA -0.638 53.365 54.000 0.006 0.000 1.115 117 D CB 1.726 42.527 40.800 0.001 0.000 1.334 117 D HN -0.086 nan 8.370 nan 0.000 0.621 118 S N -0.636 115.063 115.700 -0.002 0.000 2.556 118 S HA 0.849 5.319 4.470 0.000 0.000 0.271 118 S C -1.048 173.536 174.600 -0.027 0.000 1.135 118 S CA -0.860 57.335 58.200 -0.008 0.000 0.858 118 S CB 1.542 64.742 63.200 -0.001 0.000 1.114 118 S HN 0.589 nan 8.310 nan 0.000 0.468 119 A N 0.000 122.794 122.820 -0.044 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486