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 1vqm_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 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 0.010 120.410 120.400 -0.001 0.000 2.356 2 K HA 0.233 4.553 4.320 0.000 0.000 0.195 2 K C 0.069 176.669 176.600 -0.001 0.000 1.037 2 K CA -0.038 56.249 56.287 -0.000 0.000 1.014 2 K CB -0.219 32.281 32.500 0.000 0.000 0.815 2 K HN 0.576 nan 8.250 nan 0.000 0.507 3 Q N 1.994 121.794 119.800 -0.001 0.000 2.286 3 Q HA 0.082 4.423 4.340 0.000 0.000 0.267 3 Q C -2.052 173.947 176.000 -0.002 0.000 1.028 3 Q CA -1.777 54.025 55.803 -0.001 0.000 0.901 3 Q CB 1.028 29.765 28.738 -0.001 0.000 1.183 3 Q HN 0.017 nan 8.270 nan 0.000 0.392 4 P HA -0.226 nan 4.420 nan 0.000 0.217 4 P C 0.386 177.685 177.300 -0.003 0.000 1.151 4 P CA 1.291 64.390 63.100 -0.002 0.000 0.849 4 P CB 0.332 32.031 31.700 -0.001 0.000 0.787 5 D N -0.808 119.590 120.400 -0.002 0.000 2.104 5 D HA -0.143 4.497 4.640 0.000 0.000 0.194 5 D C 1.874 178.172 176.300 -0.004 0.000 0.994 5 D CA 1.173 55.172 54.000 -0.003 0.000 0.830 5 D CB -0.375 40.423 40.800 -0.002 0.000 0.959 5 D HN 0.150 nan 8.370 nan 0.000 0.452 6 K N 0.076 120.475 120.400 -0.003 0.000 2.097 6 K HA -0.107 4.213 4.320 0.000 0.000 0.205 6 K C 2.137 178.734 176.600 -0.005 0.000 1.050 6 K CA 0.684 56.969 56.287 -0.004 0.000 0.938 6 K CB 0.018 32.516 32.500 -0.003 0.000 0.718 6 K HN 0.161 nan 8.250 nan 0.000 0.442 7 Q N 0.782 120.579 119.800 -0.005 0.000 2.020 7 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 7 Q C 2.118 178.113 176.000 -0.008 0.000 0.982 7 Q CA 1.551 57.350 55.803 -0.006 0.000 0.838 7 Q CB -0.221 28.514 28.738 -0.005 0.000 0.899 7 Q HN 0.312 nan 8.270 nan 0.000 0.423 8 R N 0.478 120.974 120.500 -0.007 0.000 2.096 8 R HA -0.107 4.233 4.340 0.000 0.000 0.235 8 R C 2.366 178.660 176.300 -0.010 0.000 1.127 8 R CA 1.250 57.345 56.100 -0.008 0.000 0.968 8 R CB -0.194 30.103 30.300 -0.006 0.000 0.861 8 R HN 0.161 nan 8.270 nan 0.000 0.440 9 K N 0.913 121.308 120.400 -0.009 0.000 2.026 9 K HA -0.143 4.177 4.320 0.000 0.000 0.208 9 K C 2.212 178.804 176.600 -0.013 0.000 1.048 9 K CA 1.925 58.207 56.287 -0.009 0.000 0.929 9 K CB -0.047 32.449 32.500 -0.007 0.000 0.713 9 K HN 0.177 nan 8.250 nan 0.000 0.439 10 S N 0.121 115.813 115.700 -0.013 0.000 2.419 10 S HA -0.187 4.283 4.470 0.000 0.000 0.233 10 S C 1.905 176.490 174.600 -0.024 0.000 1.016 10 S CA 1.067 59.256 58.200 -0.017 0.000 0.974 10 S CB -0.213 62.978 63.200 -0.015 0.000 0.786 10 S HN 0.403 nan 8.310 nan 0.000 0.492 11 Q N 0.571 120.357 119.800 -0.022 0.000 2.096 11 Q HA 0.165 4.505 4.340 0.000 0.000 0.197 11 Q C 2.562 178.544 176.000 -0.030 0.000 0.964 11 Q CA 0.851 56.637 55.803 -0.027 0.000 0.838 11 Q CB -0.069 28.656 28.738 -0.021 0.000 0.906 11 Q HN 0.533 nan 8.270 nan 0.000 0.444 12 R N 0.224 120.710 120.500 -0.023 0.000 2.148 12 R HA 0.018 4.358 4.340 0.000 0.000 0.223 12 R C 1.313 177.598 176.300 -0.025 0.000 1.088 12 R CA 0.794 56.881 56.100 -0.023 0.000 0.985 12 R CB 0.166 30.456 30.300 -0.016 0.000 0.880 12 R HN 0.087 nan 8.270 nan 0.000 0.451 13 R N 0.195 120.680 120.500 -0.024 0.000 2.427 13 R HA 0.267 4.607 4.340 0.000 0.000 0.262 13 R C -0.146 176.137 176.300 -0.029 0.000 0.943 13 R CA -0.262 55.825 56.100 -0.022 0.000 1.081 13 R CB 1.055 31.346 30.300 -0.015 0.000 1.166 13 R HN -0.002 nan 8.270 nan 0.000 0.534 14 A N 2.796 125.590 122.820 -0.043 0.000 2.477 14 A HA 0.270 4.590 4.320 0.000 0.000 0.246 14 A C -2.060 175.481 177.584 -0.070 0.000 1.078 14 A CA -1.053 50.945 52.037 -0.064 0.000 0.770 14 A CB 0.016 18.963 19.000 -0.087 0.000 1.011 14 A HN -0.025 nan 8.150 nan 0.000 0.494 15 P HA 0.068 nan 4.420 nan 0.000 0.270 15 P C 1.096 178.356 177.300 -0.067 0.000 1.227 15 P CA -0.382 62.708 63.100 -0.018 0.000 0.788 15 P CB 0.412 32.160 31.700 0.080 0.000 0.926 16 L N 1.041 122.257 121.223 -0.013 0.000 2.013 16 L HA -0.255 4.085 4.340 0.000 0.000 0.212 16 L C 2.442 179.240 176.870 -0.121 0.000 1.073 16 L CA 1.702 56.500 54.840 -0.069 0.000 0.753 16 L CB -0.962 41.081 42.059 -0.027 0.000 0.890 16 L HN 0.655 nan 8.230 nan 0.000 0.432 17 H N -0.550 118.489 119.070 -0.052 0.000 2.545 17 H HA -0.089 4.467 4.556 0.000 0.000 0.282 17 H C 1.181 176.555 175.328 0.077 0.000 1.020 17 H CA 1.047 57.125 56.048 0.050 0.000 1.243 17 H CB -0.155 29.661 29.762 0.091 0.000 1.377 17 H HN 0.509 nan 8.280 nan 0.000 0.581 18 E N 0.433 120.318 120.200 -0.525 0.000 2.481 18 E HA 0.138 4.488 4.350 0.000 0.000 0.198 18 E C 1.625 178.106 176.600 -0.198 0.000 1.027 18 E CA -0.288 55.884 56.400 -0.381 0.000 0.900 18 E CB 0.481 29.926 29.700 -0.425 0.000 0.993 18 E HN 0.394 nan 8.360 nan 0.000 0.482 19 R N -0.253 120.110 120.500 -0.229 0.000 2.280 19 R HA 0.066 4.406 4.340 0.000 0.000 0.195 19 R C 1.529 177.731 176.300 -0.163 0.000 0.935 19 R CA 0.156 56.142 56.100 -0.189 0.000 1.033 19 R CB 0.190 30.368 30.300 -0.204 0.000 0.964 19 R HN 0.246 nan 8.270 nan 0.000 0.489 20 H N 1.808 120.848 119.070 -0.050 0.000 2.352 20 H HA -0.138 4.418 4.556 0.000 0.000 0.299 20 H C 1.716 177.022 175.328 -0.036 0.000 1.097 20 H CA 1.588 57.615 56.048 -0.035 0.000 1.311 20 H CB 0.114 29.862 29.762 -0.023 0.000 1.377 20 H HN 0.258 nan 8.280 nan 0.000 0.504 21 K N 1.131 121.576 120.400 0.076 0.000 2.442 21 K HA -0.100 4.220 4.320 0.000 0.000 0.198 21 K C 1.362 177.964 176.600 0.004 0.000 1.042 21 K CA 1.044 57.348 56.287 0.029 0.000 0.958 21 K CB -0.025 32.481 32.500 0.009 0.000 0.766 21 K HN 0.330 nan 8.250 nan 0.000 0.474 22 Q N 1.092 120.885 119.800 -0.012 0.000 2.360 22 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 22 Q C 0.755 176.747 176.000 -0.013 0.000 0.915 22 Q CA 0.430 56.221 55.803 -0.020 0.000 0.943 22 Q CB 0.850 29.566 28.738 -0.038 0.000 1.064 22 Q HN 0.362 nan 8.270 nan 0.000 0.511 23 V N -2.693 117.221 119.914 -0.000 0.000 2.988 23 V HA 0.362 4.482 4.120 0.000 0.000 0.356 23 V C -0.048 176.051 176.094 0.009 0.000 1.380 23 V CA -0.638 61.664 62.300 0.003 0.000 1.184 23 V CB -0.099 31.726 31.823 0.004 0.000 1.204 23 V HN 0.052 nan 8.190 nan 0.000 0.530 24 R N 1.469 121.974 120.500 0.008 0.000 2.410 24 R HA 0.854 5.194 4.340 0.000 0.000 0.288 24 R C -0.061 176.240 176.300 0.002 0.000 1.051 24 R CA 0.470 56.574 56.100 0.005 0.000 1.021 24 R CB 1.796 32.099 30.300 0.005 0.000 1.032 24 R HN 0.579 nan 8.270 nan 0.000 0.481 25 A N 1.325 124.145 122.820 0.000 0.000 2.454 25 A HA 0.427 4.747 4.320 0.000 0.000 0.302 25 A C -0.452 177.134 177.584 0.004 0.000 1.079 25 A CA -0.622 51.417 52.037 0.003 0.000 0.731 25 A CB 1.918 20.920 19.000 0.003 0.000 1.299 25 A HN 0.559 nan 8.150 nan 0.000 0.413 26 T N 1.163 115.722 114.554 0.008 0.000 2.918 26 T HA 0.457 4.807 4.350 0.000 0.000 0.302 26 T C 0.050 174.758 174.700 0.014 0.000 1.045 26 T CA 0.192 62.299 62.100 0.012 0.000 1.114 26 T CB -0.432 68.445 68.868 0.014 0.000 0.965 26 T HN 0.394 nan 8.240 nan 0.000 0.540 27 L N 3.393 124.628 121.223 0.020 0.000 2.379 27 L HA 0.416 4.756 4.340 0.000 0.000 0.269 27 L C 1.163 178.052 176.870 0.032 0.000 1.084 27 L CA -0.890 53.968 54.840 0.029 0.000 0.802 27 L CB 1.366 43.451 42.059 0.044 0.000 1.175 27 L HN 0.764 nan 8.230 nan 0.000 0.448 28 S N 0.948 116.670 115.700 0.036 0.000 2.587 28 S HA 0.174 4.644 4.470 0.000 0.000 0.260 28 S C 1.148 175.769 174.600 0.035 0.000 1.353 28 S CA -0.080 58.139 58.200 0.032 0.000 0.995 28 S CB 1.103 64.323 63.200 0.033 0.000 0.912 28 S HN 0.712 nan 8.310 nan 0.000 0.568 29 A N 1.146 123.982 122.820 0.027 0.000 1.883 29 A HA -0.142 4.178 4.320 0.000 0.000 0.217 29 A C 1.896 179.494 177.584 0.024 0.000 1.186 29 A CA 1.876 53.927 52.037 0.023 0.000 0.624 29 A CB -1.279 17.731 19.000 0.016 0.000 0.822 29 A HN 0.910 nan 8.150 nan 0.000 0.444 30 D N 0.180 120.595 120.400 0.024 0.000 2.087 30 D HA -0.163 4.477 4.640 0.000 0.000 0.192 30 D C 1.990 178.310 176.300 0.033 0.000 0.993 30 D CA 1.493 55.505 54.000 0.019 0.000 0.828 30 D CB -0.551 40.261 40.800 0.019 0.000 0.968 30 D HN 0.454 nan 8.370 nan 0.000 0.448 31 L N 0.504 121.771 121.223 0.073 0.000 2.127 31 L HA -0.166 4.174 4.340 0.000 0.000 0.211 31 L C 2.661 179.630 176.870 0.166 0.000 1.089 31 L CA 1.072 56.006 54.840 0.157 0.000 0.757 31 L CB -0.305 41.854 42.059 0.167 0.000 0.899 31 L HN -0.019 nan 8.230 nan 0.000 0.434 32 R N -0.210 120.347 120.500 0.094 0.000 2.096 32 R HA -0.199 4.141 4.340 0.000 0.000 0.235 32 R C 2.241 178.573 176.300 0.054 0.000 1.127 32 R CA 1.472 57.619 56.100 0.078 0.000 0.968 32 R CB -0.163 30.166 30.300 0.047 0.000 0.861 32 R HN 0.271 nan 8.270 nan 0.000 0.440 33 E N 1.171 121.385 120.200 0.022 0.000 2.072 33 E HA -0.185 4.165 4.350 0.000 0.000 0.190 33 E C 1.740 178.306 176.600 -0.058 0.000 0.982 33 E CA 1.352 57.746 56.400 -0.011 0.000 0.803 33 E CB 0.010 29.700 29.700 -0.018 0.000 0.755 33 E HN 0.275 nan 8.360 nan 0.000 0.453 34 E N -1.399 118.738 120.200 -0.105 0.000 2.110 34 E HA -0.187 4.163 4.350 0.000 0.000 0.193 34 E C 0.753 177.048 176.600 -0.508 0.000 0.988 34 E CA 1.157 57.361 56.400 -0.326 0.000 0.804 34 E CB -0.026 29.419 29.700 -0.426 0.000 0.745 34 E HN 0.462 nan 8.360 nan 0.000 0.458 35 Y N -1.616 118.683 120.300 -0.001 0.000 2.500 35 Y HA 0.317 4.867 4.550 0.000 0.000 0.246 35 Y C 1.067 176.966 175.900 -0.001 0.000 1.146 35 Y CA 0.073 58.172 58.100 -0.001 0.000 1.230 35 Y CB 1.572 40.030 38.460 -0.002 0.000 1.214 35 Y HN 0.128 nan 8.280 nan 0.000 0.526 36 G N 1.274 110.132 108.800 0.097 0.000 2.249 36 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 36 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 36 G C -0.228 174.712 174.900 0.068 0.000 1.036 36 G CA 0.214 45.352 45.100 0.063 0.000 0.824 36 G HN 0.426 nan 8.290 nan 0.000 0.504 37 Q N -2.112 117.739 119.800 0.084 0.000 2.451 37 Q HA 0.627 4.967 4.340 0.000 0.000 0.281 37 Q C 0.956 176.985 176.000 0.049 0.000 1.099 37 Q CA -0.963 54.875 55.803 0.058 0.000 0.806 37 Q CB 1.577 30.348 28.738 0.054 0.000 1.419 37 Q HN 0.166 nan 8.270 nan 0.000 0.427 38 R N 0.658 121.177 120.500 0.032 0.000 2.156 38 R HA 0.082 4.422 4.340 0.000 0.000 0.207 38 R C 0.044 176.358 176.300 0.022 0.000 1.040 38 R CA 0.961 57.077 56.100 0.026 0.000 1.013 38 R CB 0.470 30.781 30.300 0.019 0.000 0.931 38 R HN 0.759 nan 8.270 nan 0.000 0.465 39 N N -1.203 117.507 118.700 0.015 0.000 2.972 39 N HA 0.347 5.087 4.740 0.000 0.000 0.262 39 N C -1.677 173.828 175.510 -0.008 0.000 1.478 39 N CA -0.820 52.234 53.050 0.006 0.000 0.841 39 N CB 2.228 40.718 38.487 0.005 0.000 1.512 39 N HN -0.087 nan 8.380 nan 0.000 0.548 40 V N -0.661 119.242 119.914 -0.017 0.000 3.232 40 V HA 0.415 4.535 4.120 0.000 0.000 0.303 40 V C -1.141 174.937 176.094 -0.027 0.000 1.311 40 V CA -0.951 61.327 62.300 -0.037 0.000 1.061 40 V CB 2.499 34.281 31.823 -0.070 0.000 1.085 40 V HN 0.799 nan 8.190 nan 0.000 0.447 41 R N 2.469 122.949 120.500 -0.033 0.000 2.248 41 R HA 0.478 4.818 4.340 0.000 0.000 0.328 41 R C -0.991 175.298 176.300 -0.019 0.000 1.067 41 R CA -0.297 55.795 56.100 -0.013 0.000 0.924 41 R CB 0.853 31.148 30.300 -0.010 0.000 1.013 41 R HN 0.619 nan 8.270 nan 0.000 0.454 42 V N 5.924 125.833 119.914 -0.008 0.000 2.493 42 V HA -0.038 4.082 4.120 0.000 0.000 0.292 42 V C 0.686 176.775 176.094 -0.009 0.000 1.016 42 V CA 0.444 62.738 62.300 -0.011 0.000 1.097 42 V CB 0.195 32.014 31.823 -0.006 0.000 0.947 42 V HN 0.820 nan 8.190 nan 0.000 0.479 43 N N 3.191 121.881 118.700 -0.017 0.000 2.472 43 N HA 0.422 5.162 4.740 0.000 0.000 0.289 43 N C 0.958 176.461 175.510 -0.013 0.000 1.156 43 N CA -0.168 52.873 53.050 -0.015 0.000 0.940 43 N CB 1.936 40.407 38.487 -0.026 0.000 1.200 43 N HN 0.679 nan 8.380 nan 0.000 0.511 44 A N 0.721 123.534 122.820 -0.012 0.000 2.259 44 A HA 0.001 4.321 4.320 0.000 0.000 0.212 44 A C 1.497 179.077 177.584 -0.007 0.000 1.178 44 A CA 1.441 53.472 52.037 -0.011 0.000 0.734 44 A CB -0.603 18.390 19.000 -0.012 0.000 0.774 44 A HN 0.780 nan 8.150 nan 0.000 0.481 45 G N -1.049 107.745 108.800 -0.010 0.000 2.724 45 G HA2 0.137 4.097 3.960 0.000 0.000 0.205 45 G HA3 0.137 4.097 3.960 0.000 0.000 0.205 45 G C 0.068 174.964 174.900 -0.006 0.000 1.112 45 G CA 0.050 45.146 45.100 -0.007 0.000 0.793 45 G HN 0.404 nan 8.290 nan 0.000 0.526 46 D N 1.232 121.625 120.400 -0.010 0.000 2.406 46 D HA 0.202 4.842 4.640 0.000 0.000 0.234 46 D C 0.134 176.433 176.300 -0.002 0.000 1.196 46 D CA 0.838 54.832 54.000 -0.009 0.000 0.881 46 D CB 0.575 41.366 40.800 -0.014 0.000 1.205 46 D HN -0.036 nan 8.370 nan 0.000 0.453 47 T N 0.309 114.864 114.554 0.002 0.000 2.859 47 T HA 0.562 4.912 4.350 0.000 0.000 0.281 47 T C -0.249 174.455 174.700 0.007 0.000 1.005 47 T CA -0.600 61.504 62.100 0.006 0.000 1.025 47 T CB 1.759 70.633 68.868 0.010 0.000 0.977 47 T HN 0.072 nan 8.240 nan 0.000 0.458 48 V N 2.256 122.175 119.914 0.008 0.000 3.147 48 V HA 0.536 4.656 4.120 0.000 0.000 0.306 48 V C -1.411 174.691 176.094 0.013 0.000 1.209 48 V CA -1.019 61.286 62.300 0.009 0.000 1.023 48 V CB 2.492 34.318 31.823 0.005 0.000 1.059 48 V HN 1.021 nan 8.190 nan 0.000 0.435 49 E N 2.812 123.022 120.200 0.017 0.000 2.210 49 E HA 0.683 5.033 4.350 0.000 0.000 0.266 49 E C -1.420 175.198 176.600 0.028 0.000 0.883 49 E CA -0.760 55.654 56.400 0.024 0.000 0.761 49 E CB 2.121 31.836 29.700 0.025 0.000 1.156 49 E HN 0.305 nan 8.360 nan 0.000 0.412 50 V N 4.704 124.641 119.914 0.040 0.000 2.508 50 V HA 0.045 4.165 4.120 0.000 0.000 0.281 50 V C 0.731 176.857 176.094 0.053 0.000 1.041 50 V CA -0.134 62.198 62.300 0.053 0.000 1.016 50 V CB 0.459 32.335 31.823 0.088 0.000 0.984 50 V HN 0.768 nan 8.190 nan 0.000 0.478 51 L N 4.280 125.530 121.223 0.045 0.000 2.766 51 L HA 0.347 4.687 4.340 0.000 0.000 0.242 51 L C 1.697 178.590 176.870 0.039 0.000 1.136 51 L CA 0.060 54.922 54.840 0.038 0.000 0.933 51 L CB 0.001 42.076 42.059 0.028 0.000 1.241 51 L HN 0.591 nan 8.230 nan 0.000 0.522 52 R N -0.409 120.122 120.500 0.051 0.000 4.126 52 R HA 0.287 4.627 4.340 0.000 0.000 0.128 52 R C 1.219 177.553 176.300 0.056 0.000 0.687 52 R CA 0.743 56.871 56.100 0.046 0.000 1.049 52 R CB -0.697 29.626 30.300 0.038 0.000 1.559 52 R HN 0.172 nan 8.270 nan 0.000 0.455 53 G N 1.688 110.540 108.800 0.087 0.000 2.268 53 G HA2 -0.157 3.803 3.960 0.000 0.000 0.330 53 G HA3 -0.157 3.803 3.960 0.000 0.000 0.330 53 G C 0.336 175.274 174.900 0.063 0.000 1.413 53 G CA 0.426 45.587 45.100 0.102 0.000 1.094 53 G HN 0.146 nan 8.290 nan 0.000 0.581 54 D N -0.685 119.731 120.400 0.027 0.000 2.317 54 D HA 0.015 4.655 4.640 0.000 0.000 0.211 54 D C 1.585 177.695 176.300 -0.317 0.000 0.966 54 D CA 0.654 54.538 54.000 -0.193 0.000 0.876 54 D CB -0.019 40.565 40.800 -0.360 0.000 0.927 54 D HN 0.243 nan 8.370 nan 0.000 0.519 55 F N 0.619 120.568 119.950 -0.002 0.000 2.639 55 F HA 0.362 4.889 4.527 0.000 0.000 0.300 55 F C 1.054 176.854 175.800 0.001 0.000 1.109 55 F CA -0.698 57.302 58.000 -0.001 0.000 1.335 55 F CB -0.301 38.697 39.000 -0.003 0.000 1.014 55 F HN -0.244 nan 8.300 nan 0.000 0.537 56 A N 0.395 123.289 122.820 0.124 0.000 2.540 56 A HA 0.416 4.736 4.320 0.000 0.000 0.239 56 A C 1.504 179.125 177.584 0.062 0.000 1.061 56 A CA 0.904 52.990 52.037 0.082 0.000 0.758 56 A CB -0.572 18.456 19.000 0.046 0.000 0.991 56 A HN 1.002 nan 8.150 nan 0.000 0.502 57 G N 1.493 110.327 108.800 0.058 0.000 2.179 57 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 57 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 57 G C -0.069 174.863 174.900 0.053 0.000 0.990 57 G CA 0.305 45.432 45.100 0.044 0.000 0.646 57 G HN 0.830 nan 8.290 nan 0.000 0.517 58 E N 0.417 120.662 120.200 0.075 0.000 2.202 58 E HA 0.585 4.935 4.350 0.000 0.000 0.272 58 E C -0.346 176.285 176.600 0.051 0.000 0.951 58 E CA -0.543 55.901 56.400 0.073 0.000 0.813 58 E CB 1.428 31.198 29.700 0.118 0.000 1.151 58 E HN 0.460 nan 8.360 nan 0.000 0.398 59 E N 0.280 120.503 120.200 0.037 0.000 2.277 59 E HA 0.715 5.065 4.350 0.000 0.000 0.266 59 E C -0.494 176.116 176.600 0.018 0.000 0.901 59 E CA -0.936 55.479 56.400 0.025 0.000 0.782 59 E CB 2.291 32.004 29.700 0.022 0.000 1.228 59 E HN 0.605 nan 8.360 nan 0.000 0.424 60 G N 0.859 109.665 108.800 0.011 0.000 2.356 60 G HA2 0.134 4.094 3.960 0.000 0.000 0.294 60 G HA3 0.134 4.094 3.960 0.000 0.000 0.294 60 G C -1.617 173.284 174.900 0.003 0.000 1.423 60 G CA -0.845 44.258 45.100 0.005 0.000 0.806 60 G HN 0.472 nan 8.290 nan 0.000 0.527 61 E N -0.278 119.923 120.200 0.002 0.000 2.313 61 E HA 0.452 4.802 4.350 0.000 0.000 0.276 61 E C -0.117 176.485 176.600 0.003 0.000 1.031 61 E CA -0.553 55.849 56.400 0.003 0.000 0.857 61 E CB 1.329 31.031 29.700 0.004 0.000 1.040 61 E HN 0.244 nan 8.360 nan 0.000 0.408 62 V N 6.872 126.788 119.914 0.003 0.000 2.439 62 V HA -0.022 4.098 4.120 0.000 0.000 0.271 62 V C 1.097 177.198 176.094 0.012 0.000 1.040 62 V CA -0.143 62.161 62.300 0.007 0.000 1.002 62 V CB 0.585 32.409 31.823 0.000 0.000 1.000 62 V HN 0.718 nan 8.190 nan 0.000 0.477 63 I N 3.209 123.796 120.570 0.029 0.000 3.226 63 I HA 0.176 4.346 4.170 0.000 0.000 0.277 63 I C 0.798 176.927 176.117 0.021 0.000 1.243 63 I CA 0.719 62.038 61.300 0.033 0.000 1.459 63 I CB -1.027 37.004 38.000 0.052 0.000 1.093 63 I HN 0.765 nan 8.210 nan 0.000 0.453 64 N N -0.432 118.269 118.700 0.001 0.000 2.745 64 N HA 0.400 5.140 4.740 0.000 0.000 0.256 64 N C -1.739 173.694 175.510 -0.128 0.000 1.268 64 N CA -0.316 52.682 53.050 -0.087 0.000 0.887 64 N CB 2.131 40.510 38.487 -0.180 0.000 1.575 64 N HN -0.257 nan 8.380 nan 0.000 0.496 65 V N 1.962 121.802 119.914 -0.123 0.000 2.419 65 V HA 0.341 4.461 4.120 0.000 0.000 0.287 65 V C -1.101 174.924 176.094 -0.114 0.000 1.017 65 V CA -0.740 61.500 62.300 -0.101 0.000 0.844 65 V CB 1.296 33.093 31.823 -0.043 0.000 1.011 65 V HN 0.702 nan 8.190 nan 0.000 0.429 66 D N 4.095 124.410 120.400 -0.143 0.000 2.347 66 D HA 0.332 4.972 4.640 0.000 0.000 0.235 66 D C 0.820 177.068 176.300 -0.088 0.000 1.149 66 D CA -0.083 53.844 54.000 -0.122 0.000 0.850 66 D CB 1.731 42.446 40.800 -0.142 0.000 1.061 66 D HN 0.412 nan 8.370 nan 0.000 0.487 67 L N 2.887 124.058 121.223 -0.087 0.000 2.179 67 L HA -0.047 4.293 4.340 0.000 0.000 0.208 67 L C 1.770 178.587 176.870 -0.089 0.000 1.096 67 L CA 0.550 55.328 54.840 -0.103 0.000 0.779 67 L CB -0.021 41.949 42.059 -0.148 0.000 0.922 67 L HN 0.425 nan 8.230 nan 0.000 0.443 68 D N 0.442 120.799 120.400 -0.072 0.000 2.117 68 D HA -0.203 4.437 4.640 0.000 0.000 0.197 68 D C 1.835 178.107 176.300 -0.047 0.000 0.987 68 D CA 1.376 55.342 54.000 -0.056 0.000 0.829 68 D CB 0.254 41.027 40.800 -0.045 0.000 0.961 68 D HN 0.095 nan 8.370 nan 0.000 0.460 69 K N -0.779 119.594 120.400 -0.045 0.000 2.358 69 K HA 0.420 4.740 4.320 0.000 0.000 0.200 69 K C 0.242 176.823 176.600 -0.033 0.000 1.030 69 K CA 0.447 56.715 56.287 -0.032 0.000 1.097 69 K CB 0.957 33.444 32.500 -0.022 0.000 0.862 69 K HN 0.126 nan 8.250 nan 0.000 0.534 70 A N 0.988 123.781 122.820 -0.046 0.000 2.687 70 A HA -0.149 4.171 4.320 0.000 0.000 0.299 70 A C -0.090 177.477 177.584 -0.028 0.000 1.497 70 A CA 0.624 52.637 52.037 -0.041 0.000 0.751 70 A CB -2.050 16.929 19.000 -0.036 0.000 1.048 70 A HN 0.082 nan 8.150 nan 0.000 0.464 71 V N 0.114 120.007 119.914 -0.035 0.000 3.130 71 V HA 0.851 4.971 4.120 0.000 0.000 0.310 71 V C 0.229 176.301 176.094 -0.036 0.000 1.158 71 V CA -0.201 62.089 62.300 -0.017 0.000 1.029 71 V CB 2.337 34.166 31.823 0.010 0.000 1.057 71 V HN 1.084 nan 8.190 nan 0.000 0.436 72 I N -0.906 119.668 120.570 0.005 0.000 2.785 72 I HA 0.731 4.901 4.170 0.000 0.000 0.302 72 I C -1.280 174.927 176.117 0.151 0.000 1.069 72 I CA -0.672 60.630 61.300 0.005 0.000 1.045 72 I CB 2.482 40.482 38.000 0.001 0.000 1.236 72 I HN 0.537 nan 8.210 nan 0.000 0.429 73 H N 3.968 123.009 119.070 -0.050 0.000 2.476 73 H HA 0.685 5.241 4.556 0.000 0.000 0.328 73 H C -0.750 174.538 175.328 -0.066 0.000 1.073 73 H CA -0.868 55.141 56.048 -0.065 0.000 1.229 73 H CB 2.104 31.835 29.762 -0.052 0.000 1.432 73 H HN 0.435 nan 8.280 nan 0.000 0.477 74 V N 2.761 122.681 119.914 0.010 0.000 2.555 74 V HA 0.124 4.244 4.120 0.000 0.000 0.302 74 V C 0.476 176.538 176.094 -0.053 0.000 1.038 74 V CA -1.087 61.198 62.300 -0.025 0.000 0.887 74 V CB 2.070 33.862 31.823 -0.052 0.000 0.991 74 V HN 0.750 nan 8.190 nan 0.000 0.434 75 E N 3.334 123.518 120.200 -0.026 0.000 2.465 75 E HA -0.031 4.319 4.350 0.000 0.000 0.260 75 E C 0.222 176.799 176.600 -0.039 0.000 0.980 75 E CA 0.705 57.088 56.400 -0.027 0.000 0.927 75 E CB 0.165 29.860 29.700 -0.009 0.000 0.934 75 E HN 0.767 nan 8.360 nan 0.000 0.459 76 D N 1.498 121.873 120.400 -0.042 0.000 2.792 76 D HA -0.175 4.465 4.640 0.000 0.000 0.192 76 D C -0.476 175.790 176.300 -0.056 0.000 1.007 76 D CA 0.899 54.884 54.000 -0.026 0.000 1.020 76 D CB -0.903 39.901 40.800 0.007 0.000 1.089 76 D HN 0.249 nan 8.370 nan 0.000 0.438 77 V N 2.281 122.092 119.914 -0.172 0.000 2.222 77 V HA 0.335 4.455 4.120 0.000 0.000 0.253 77 V C 0.919 176.738 176.094 -0.458 0.000 1.210 77 V CA 0.792 62.817 62.300 -0.459 0.000 1.079 77 V CB 0.654 32.150 31.823 -0.544 0.000 1.265 77 V HN 0.324 nan 8.190 nan 0.000 0.494 78 T N 2.098 116.511 114.554 -0.234 0.000 2.864 78 T HA 0.833 5.183 4.350 0.000 0.000 0.289 78 T C -0.787 173.946 174.700 0.055 0.000 1.082 78 T CA -0.869 61.159 62.100 -0.121 0.000 1.009 78 T CB 2.052 70.879 68.868 -0.069 0.000 1.234 78 T HN 0.146 nan 8.240 nan 0.000 0.526 79 L N 0.340 121.579 121.223 0.028 0.000 2.341 79 L HA 0.634 4.974 4.340 0.000 0.000 0.267 79 L C -0.237 176.653 176.870 0.033 0.000 1.009 79 L CA -1.013 53.871 54.840 0.073 0.000 0.819 79 L CB 2.182 44.275 42.059 0.057 0.000 1.323 79 L HN 0.837 nan 8.230 nan 0.000 0.425 80 E N 2.536 122.758 120.200 0.036 0.000 2.109 80 E HA 0.268 4.618 4.350 0.000 0.000 0.278 80 E C -0.806 175.802 176.600 0.013 0.000 0.954 80 E CA -0.608 55.803 56.400 0.020 0.000 0.779 80 E CB 1.001 30.713 29.700 0.020 0.000 1.093 80 E HN 0.356 nan 8.360 nan 0.000 0.401 81 K N 2.045 122.449 120.400 0.007 0.000 2.143 81 K HA 0.080 4.400 4.320 0.000 0.000 0.239 81 K C 1.093 177.696 176.600 0.005 0.000 1.048 81 K CA 0.043 56.333 56.287 0.005 0.000 0.867 81 K CB 0.429 32.929 32.500 0.002 0.000 1.088 81 K HN 0.519 nan 8.250 nan 0.000 0.510 82 T N 1.195 115.752 114.554 0.004 0.000 2.777 82 T HA -0.150 4.200 4.350 0.000 0.000 0.266 82 T C 1.254 175.956 174.700 0.003 0.000 1.040 82 T CA 1.934 64.036 62.100 0.004 0.000 1.141 82 T CB -0.406 68.464 68.868 0.003 0.000 0.868 82 T HN 0.727 nan 8.240 nan 0.000 0.444 83 D N 0.656 121.057 120.400 0.003 0.000 2.350 83 D HA 0.160 4.800 4.640 0.000 0.000 0.216 83 D C 1.557 177.858 176.300 0.002 0.000 0.968 83 D CA 1.002 55.003 54.000 0.002 0.000 0.894 83 D CB -0.589 40.212 40.800 0.002 0.000 0.909 83 D HN 0.525 nan 8.370 nan 0.000 0.520 84 G N -0.163 108.639 108.800 0.003 0.000 2.278 84 G HA2 -0.295 3.665 3.960 0.000 0.000 0.210 84 G HA3 -0.295 3.665 3.960 0.000 0.000 0.210 84 G C 0.162 175.064 174.900 0.003 0.000 1.000 84 G CA 0.063 45.166 45.100 0.003 0.000 0.635 84 G HN 0.606 nan 8.290 nan 0.000 0.495 85 E N 0.956 121.157 120.200 0.002 0.000 2.468 85 E HA 0.325 4.675 4.350 0.000 0.000 0.263 85 E C -0.171 176.429 176.600 -0.001 0.000 1.192 85 E CA 0.398 56.797 56.400 -0.000 0.000 1.016 85 E CB 0.287 29.986 29.700 -0.002 0.000 0.980 85 E HN 0.389 nan 8.360 nan 0.000 0.467 86 E N 1.719 121.916 120.200 -0.006 0.000 2.220 86 E HA 0.317 4.667 4.350 0.000 0.000 0.256 86 E C -1.197 175.387 176.600 -0.027 0.000 0.881 86 E CA -0.787 55.607 56.400 -0.010 0.000 0.766 86 E CB 1.433 31.130 29.700 -0.005 0.000 1.187 86 E HN 0.389 nan 8.360 nan 0.000 0.419 87 V N 1.793 121.683 119.914 -0.039 0.000 2.881 87 V HA 0.744 4.864 4.120 0.000 0.000 0.316 87 V C -2.542 173.472 176.094 -0.134 0.000 1.070 87 V CA -2.527 59.728 62.300 -0.075 0.000 0.976 87 V CB 1.423 33.211 31.823 -0.059 0.000 1.038 87 V HN 0.546 nan 8.190 nan 0.000 0.446 88 P HA 0.265 nan 4.420 nan 0.000 0.275 88 P C -1.055 176.032 177.300 -0.355 0.000 1.227 88 P CA -0.248 62.618 63.100 -0.390 0.000 0.781 88 P CB 0.944 32.192 31.700 -0.753 0.000 0.906 89 R N 4.463 124.770 120.500 -0.322 0.000 2.215 89 R HA 0.438 4.778 4.340 0.000 0.000 0.337 89 R C -2.510 173.661 176.300 -0.215 0.000 1.010 89 R CA -2.390 53.576 56.100 -0.225 0.000 0.871 89 R CB -0.618 29.544 30.300 -0.231 0.000 1.134 89 R HN 0.276 nan 8.270 nan 0.000 0.477 90 P HA -0.040 nan 4.420 nan 0.000 0.264 90 P C -0.949 176.350 177.300 -0.001 0.000 1.179 90 P CA 0.357 63.477 63.100 0.034 0.000 0.763 90 P CB 0.502 32.255 31.700 0.088 0.000 0.806 91 L N 1.900 123.135 121.223 0.019 0.000 2.381 91 L HA 0.428 4.768 4.340 0.000 0.000 0.268 91 L C 0.255 177.133 176.870 0.014 0.000 0.997 91 L CA -0.910 53.931 54.840 0.002 0.000 0.818 91 L CB 1.987 44.033 42.059 -0.022 0.000 1.310 91 L HN 0.305 nan 8.230 nan 0.000 0.416 92 D N 0.711 121.120 120.400 0.015 0.000 2.304 92 D HA 0.052 4.692 4.640 0.000 0.000 0.250 92 D C 1.070 177.376 176.300 0.010 0.000 1.107 92 D CA -0.065 53.941 54.000 0.011 0.000 0.885 92 D CB 2.077 42.885 40.800 0.013 0.000 1.192 92 D HN 0.748 nan 8.370 nan 0.000 0.436 93 T N -0.215 114.342 114.554 0.005 0.000 2.915 93 T HA -0.184 4.166 4.350 0.000 0.000 0.269 93 T C 1.775 176.480 174.700 0.008 0.000 1.071 93 T CA 1.356 63.459 62.100 0.005 0.000 1.132 93 T CB -0.294 68.575 68.868 0.002 0.000 0.878 93 T HN 0.336 nan 8.240 nan 0.000 0.479 94 S N 1.514 117.219 115.700 0.008 0.000 2.595 94 S HA 0.011 4.481 4.470 0.000 0.000 0.235 94 S C 1.453 176.062 174.600 0.014 0.000 0.974 94 S CA 0.319 58.525 58.200 0.010 0.000 0.942 94 S CB -0.563 62.642 63.200 0.009 0.000 0.766 94 S HN 0.472 nan 8.310 nan 0.000 0.536 95 N N 0.527 119.238 118.700 0.017 0.000 2.203 95 N HA 0.340 5.080 4.740 0.000 0.000 0.207 95 N C -0.610 174.915 175.510 0.025 0.000 1.130 95 N CA 0.082 53.147 53.050 0.024 0.000 0.861 95 N CB 1.126 39.632 38.487 0.032 0.000 1.005 95 N HN 0.260 nan 8.380 nan 0.000 0.507 96 V N 0.271 120.196 119.914 0.019 0.000 3.074 96 V HA 0.492 4.612 4.120 0.000 0.000 0.314 96 V C -0.308 175.795 176.094 0.015 0.000 1.117 96 V CA -0.962 61.349 62.300 0.017 0.000 1.014 96 V CB 3.418 35.248 31.823 0.012 0.000 1.057 96 V HN -0.015 nan 8.190 nan 0.000 0.438 97 R N 1.543 122.053 120.500 0.016 0.000 2.538 97 R HA 0.651 4.991 4.340 0.000 0.000 0.292 97 R C -1.882 174.427 176.300 0.014 0.000 1.008 97 R CA -0.429 55.680 56.100 0.015 0.000 0.896 97 R CB 2.058 32.369 30.300 0.018 0.000 1.187 97 R HN 0.508 nan 8.270 nan 0.000 0.440 98 V N 4.010 123.932 119.914 0.012 0.000 2.508 98 V HA 0.124 4.244 4.120 0.000 0.000 0.281 98 V C 1.266 177.371 176.094 0.019 0.000 1.041 98 V CA 0.244 62.551 62.300 0.011 0.000 1.016 98 V CB 1.204 33.028 31.823 0.002 0.000 0.984 98 V HN 0.993 nan 8.190 nan 0.000 0.478 99 T N -0.894 113.671 114.554 0.020 0.000 3.084 99 T HA 0.249 4.599 4.350 0.000 0.000 0.270 99 T C 0.050 174.768 174.700 0.029 0.000 1.008 99 T CA -0.147 61.968 62.100 0.026 0.000 0.900 99 T CB 0.069 68.950 68.868 0.022 0.000 1.084 99 T HN 0.672 nan 8.240 nan 0.000 0.538 100 D N 0.499 120.914 120.400 0.026 0.000 2.530 100 D HA 0.200 4.840 4.640 0.000 0.000 0.193 100 D C -1.141 175.169 176.300 0.016 0.000 1.243 100 D CA -0.369 53.648 54.000 0.028 0.000 0.803 100 D CB 1.408 42.221 40.800 0.023 0.000 1.955 100 D HN 0.198 nan 8.370 nan 0.000 0.529 101 L N 2.032 123.265 121.223 0.017 0.000 2.379 101 L HA 0.397 4.737 4.340 0.000 0.000 0.269 101 L C 0.598 177.463 176.870 -0.008 0.000 1.084 101 L CA -0.637 54.195 54.840 -0.014 0.000 0.802 101 L CB 1.145 43.170 42.059 -0.057 0.000 1.175 101 L HN 0.327 nan 8.230 nan 0.000 0.448 102 D N 2.952 123.339 120.400 -0.022 0.000 2.454 102 D HA 0.227 4.867 4.640 0.000 0.000 0.225 102 D C -0.126 176.159 176.300 -0.025 0.000 1.081 102 D CA -0.275 53.716 54.000 -0.015 0.000 0.864 102 D CB 1.062 41.853 40.800 -0.014 0.000 1.040 102 D HN 0.406 nan 8.370 nan 0.000 0.517 103 L N 3.311 124.525 121.223 -0.014 0.000 2.912 103 L HA 0.235 4.575 4.340 0.000 0.000 0.240 103 L C 1.479 178.344 176.870 -0.007 0.000 1.262 103 L CA -0.197 54.633 54.840 -0.017 0.000 1.058 103 L CB 0.095 42.154 42.059 0.001 0.000 1.383 103 L HN 0.269 nan 8.230 nan 0.000 0.512 104 E N 0.488 120.683 120.200 -0.008 0.000 2.510 104 E HA -0.140 4.210 4.350 0.000 0.000 0.202 104 E C 0.072 176.667 176.600 -0.008 0.000 1.072 104 E CA 0.483 56.880 56.400 -0.005 0.000 0.883 104 E CB 0.074 29.771 29.700 -0.005 0.000 0.818 104 E HN 0.355 nan 8.360 nan 0.000 0.548 105 D N 0.043 120.434 120.400 -0.014 0.000 2.425 105 D HA 0.050 4.690 4.640 0.000 0.000 0.240 105 D C 0.479 176.769 176.300 -0.016 0.000 1.080 105 D CA -0.348 53.642 54.000 -0.016 0.000 0.836 105 D CB 1.106 41.892 40.800 -0.024 0.000 1.125 105 D HN -0.118 nan 8.370 nan 0.000 0.525 106 E N 2.601 122.795 120.200 -0.010 0.000 2.097 106 E HA -0.238 4.112 4.350 0.000 0.000 0.196 106 E C 1.257 177.850 176.600 -0.011 0.000 1.000 106 E CA 1.051 57.447 56.400 -0.006 0.000 0.804 106 E CB 0.120 29.818 29.700 -0.003 0.000 0.740 106 E HN 0.507 nan 8.360 nan 0.000 0.454 107 K N 0.754 121.143 120.400 -0.018 0.000 2.026 107 K HA -0.149 4.171 4.320 0.000 0.000 0.208 107 K C 2.348 178.927 176.600 -0.036 0.000 1.048 107 K CA 1.070 57.342 56.287 -0.025 0.000 0.929 107 K CB -0.185 32.297 32.500 -0.029 0.000 0.713 107 K HN 0.031 nan 8.250 nan 0.000 0.439 108 R N 1.547 122.019 120.500 -0.046 0.000 2.073 108 R HA -0.179 4.161 4.340 0.000 0.000 0.234 108 R C 2.263 178.520 176.300 -0.071 0.000 1.134 108 R CA 1.750 57.809 56.100 -0.068 0.000 0.952 108 R CB -0.089 30.166 30.300 -0.075 0.000 0.850 108 R HN 0.247 nan 8.270 nan 0.000 0.433 109 E N -0.169 120.002 120.200 -0.048 0.000 2.058 109 E HA -0.223 4.127 4.350 0.000 0.000 0.194 109 E C 1.771 178.375 176.600 0.006 0.000 0.997 109 E CA 1.432 57.818 56.400 -0.024 0.000 0.801 109 E CB -0.144 29.563 29.700 0.012 0.000 0.746 109 E HN 0.467 nan 8.360 nan 0.000 0.450 110 A N 1.293 124.115 122.820 0.003 0.000 1.902 110 A HA -0.212 4.108 4.320 0.000 0.000 0.217 110 A C 2.215 179.804 177.584 0.008 0.000 1.181 110 A CA 1.622 53.667 52.037 0.013 0.000 0.623 110 A CB -0.581 18.421 19.000 0.004 0.000 0.818 110 A HN 0.231 nan 8.150 nan 0.000 0.443 111 R N -0.489 120.001 120.500 -0.016 0.000 2.073 111 R HA -0.064 4.276 4.340 0.000 0.000 0.234 111 R C 2.095 178.382 176.300 -0.021 0.000 1.134 111 R CA 1.543 57.628 56.100 -0.024 0.000 0.952 111 R CB -0.411 29.860 30.300 -0.048 0.000 0.850 111 R HN 0.540 nan 8.270 nan 0.000 0.433 112 L N 0.424 121.613 121.223 -0.057 0.000 1.989 112 L HA -0.205 4.135 4.340 0.000 0.000 0.211 112 L C 2.292 179.230 176.870 0.112 0.000 1.071 112 L CA 1.724 56.512 54.840 -0.088 0.000 0.749 112 L CB -0.427 41.399 42.059 -0.388 0.000 0.890 112 L HN 0.311 nan 8.230 nan 0.000 0.431 113 E N -0.193 120.112 120.200 0.176 0.000 2.268 113 E HA -0.086 4.264 4.350 0.000 0.000 0.195 113 E C 1.070 177.733 176.600 0.105 0.000 0.995 113 E CA 0.547 57.074 56.400 0.211 0.000 0.836 113 E CB 0.053 29.856 29.700 0.172 0.000 0.763 113 E HN 0.497 nan 8.360 nan 0.000 0.491 114 S N 0.748 116.488 115.700 0.066 0.000 2.576 114 S HA -0.060 4.410 4.470 0.000 0.000 0.272 114 S C 0.981 175.607 174.600 0.043 0.000 1.352 114 S CA 0.004 58.228 58.200 0.041 0.000 1.021 114 S CB 1.173 64.387 63.200 0.023 0.000 0.887 114 S HN 0.315 nan 8.310 nan 0.000 0.542 115 E N 0.606 120.824 120.200 0.030 0.000 2.110 115 E HA -0.021 4.329 4.350 0.000 0.000 0.193 115 E C 0.933 177.545 176.600 0.021 0.000 0.950 115 E CA 0.240 56.657 56.400 0.027 0.000 0.840 115 E CB -0.472 29.240 29.700 0.020 0.000 0.809 115 E HN 0.633 nan 8.360 nan 0.000 0.465 116 D N 1.127 121.536 120.400 0.016 0.000 2.149 116 D HA -0.100 4.540 4.640 0.000 0.000 0.198 116 D C 0.192 176.499 176.300 0.011 0.000 0.990 116 D CA 1.159 55.166 54.000 0.012 0.000 0.839 116 D CB -0.003 40.802 40.800 0.009 0.000 0.948 116 D HN 0.213 nan 8.370 nan 0.000 0.460 117 D N -0.453 119.954 120.400 0.011 0.000 2.299 117 D HA 0.249 4.889 4.640 0.000 0.000 0.243 117 D C -0.504 175.800 176.300 0.007 0.000 0.982 117 D CA -0.327 53.678 54.000 0.007 0.000 0.924 117 D CB 2.110 42.910 40.800 0.002 0.000 1.238 117 D HN -0.039 nan 8.370 nan 0.000 0.484 118 S N -0.030 115.669 115.700 -0.000 0.000 2.600 118 S HA 0.895 5.365 4.470 0.000 0.000 0.300 118 S C -0.442 174.143 174.600 -0.026 0.000 1.087 118 S CA -0.787 57.410 58.200 -0.006 0.000 0.965 118 S CB 1.981 65.181 63.200 -0.000 0.000 1.089 118 S HN 0.537 nan 8.310 nan 0.000 0.496 119 A N 0.000 122.793 122.820 -0.045 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 119 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486