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 1vqk_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 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N -0.235 120.164 120.400 -0.002 0.000 2.356 2 K HA 0.217 4.537 4.320 0.000 0.000 0.195 2 K C 0.074 176.673 176.600 -0.002 0.000 1.037 2 K CA -0.052 56.234 56.287 -0.001 0.000 1.014 2 K CB -0.197 32.303 32.500 -0.001 0.000 0.815 2 K HN 0.600 nan 8.250 nan 0.000 0.507 3 Q N 1.935 121.734 119.800 -0.002 0.000 2.286 3 Q HA 0.084 4.424 4.340 0.000 0.000 0.267 3 Q C -2.042 173.957 176.000 -0.003 0.000 1.028 3 Q CA -1.821 53.981 55.803 -0.002 0.000 0.901 3 Q CB 1.099 29.836 28.738 -0.002 0.000 1.183 3 Q HN 0.009 nan 8.270 nan 0.000 0.392 4 P HA -0.224 nan 4.420 nan 0.000 0.216 4 P C 0.337 177.634 177.300 -0.004 0.000 1.153 4 P CA 1.284 64.382 63.100 -0.003 0.000 0.858 4 P CB 0.339 32.037 31.700 -0.003 0.000 0.789 5 D N -0.780 119.617 120.400 -0.004 0.000 2.092 5 D HA -0.145 4.495 4.640 0.000 0.000 0.193 5 D C 1.893 178.190 176.300 -0.005 0.000 0.994 5 D CA 1.199 55.197 54.000 -0.004 0.000 0.828 5 D CB -0.404 40.394 40.800 -0.003 0.000 0.963 5 D HN 0.138 nan 8.370 nan 0.000 0.450 6 K N 0.137 120.534 120.400 -0.005 0.000 2.057 6 K HA -0.134 4.186 4.320 0.000 0.000 0.207 6 K C 2.166 178.762 176.600 -0.007 0.000 1.049 6 K CA 0.790 57.074 56.287 -0.005 0.000 0.931 6 K CB -0.057 32.440 32.500 -0.004 0.000 0.714 6 K HN 0.158 nan 8.250 nan 0.000 0.440 7 Q N 0.805 120.601 119.800 -0.007 0.000 2.030 7 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 7 Q C 2.134 178.128 176.000 -0.011 0.000 0.986 7 Q CA 1.601 57.399 55.803 -0.008 0.000 0.843 7 Q CB -0.284 28.450 28.738 -0.007 0.000 0.904 7 Q HN 0.323 nan 8.270 nan 0.000 0.420 8 R N 0.453 120.948 120.500 -0.010 0.000 2.081 8 R HA -0.116 4.224 4.340 0.000 0.000 0.235 8 R C 2.387 178.679 176.300 -0.013 0.000 1.131 8 R CA 1.312 57.406 56.100 -0.011 0.000 0.960 8 R CB -0.218 30.076 30.300 -0.009 0.000 0.856 8 R HN 0.180 nan 8.270 nan 0.000 0.436 9 K N 0.901 121.294 120.400 -0.011 0.000 2.002 9 K HA -0.157 4.163 4.320 0.000 0.000 0.209 9 K C 2.227 178.818 176.600 -0.015 0.000 1.048 9 K CA 1.992 58.272 56.287 -0.012 0.000 0.930 9 K CB -0.081 32.413 32.500 -0.009 0.000 0.714 9 K HN 0.183 nan 8.250 nan 0.000 0.438 10 S N 0.228 115.919 115.700 -0.015 0.000 2.400 10 S HA -0.212 4.258 4.470 0.000 0.000 0.232 10 S C 1.930 176.513 174.600 -0.028 0.000 1.025 10 S CA 1.203 59.391 58.200 -0.020 0.000 0.993 10 S CB -0.279 62.911 63.200 -0.017 0.000 0.808 10 S HN 0.420 nan 8.310 nan 0.000 0.478 11 Q N 0.624 120.409 119.800 -0.026 0.000 2.062 11 Q HA 0.132 4.472 4.340 0.000 0.000 0.196 11 Q C 2.609 178.589 176.000 -0.034 0.000 0.967 11 Q CA 0.927 56.711 55.803 -0.032 0.000 0.832 11 Q CB -0.114 28.608 28.738 -0.026 0.000 0.899 11 Q HN 0.543 nan 8.270 nan 0.000 0.442 12 R N 0.345 120.828 120.500 -0.027 0.000 2.148 12 R HA -0.019 4.321 4.340 0.000 0.000 0.227 12 R C 1.413 177.696 176.300 -0.029 0.000 1.103 12 R CA 0.863 56.947 56.100 -0.027 0.000 0.983 12 R CB 0.109 30.397 30.300 -0.020 0.000 0.874 12 R HN 0.119 nan 8.270 nan 0.000 0.451 13 R N 0.090 120.573 120.500 -0.027 0.000 2.468 13 R HA 0.263 4.603 4.340 0.000 0.000 0.280 13 R C -0.059 176.221 176.300 -0.032 0.000 0.963 13 R CA -0.237 55.847 56.100 -0.025 0.000 1.083 13 R CB 1.000 31.290 30.300 -0.017 0.000 1.200 13 R HN -0.005 nan 8.270 nan 0.000 0.541 14 A N 2.926 125.718 122.820 -0.047 0.000 2.511 14 A HA 0.241 4.561 4.320 0.000 0.000 0.242 14 A C -2.073 175.466 177.584 -0.075 0.000 1.069 14 A CA -0.987 51.009 52.037 -0.069 0.000 0.763 14 A CB -0.014 18.931 19.000 -0.091 0.000 1.001 14 A HN -0.034 nan 8.150 nan 0.000 0.498 15 P HA 0.073 nan 4.420 nan 0.000 0.271 15 P C 1.107 178.362 177.300 -0.075 0.000 1.233 15 P CA -0.385 62.701 63.100 -0.023 0.000 0.789 15 P CB 0.421 32.165 31.700 0.074 0.000 0.951 16 L N 1.094 122.305 121.223 -0.021 0.000 2.013 16 L HA -0.262 4.078 4.340 0.000 0.000 0.212 16 L C 2.516 179.303 176.870 -0.138 0.000 1.073 16 L CA 1.746 56.538 54.840 -0.080 0.000 0.753 16 L CB -0.992 41.045 42.059 -0.036 0.000 0.890 16 L HN 0.658 nan 8.230 nan 0.000 0.432 17 H N -0.463 118.571 119.070 -0.061 0.000 2.518 17 H HA -0.126 4.430 4.556 0.000 0.000 0.289 17 H C 1.335 176.704 175.328 0.068 0.000 1.051 17 H CA 1.257 57.331 56.048 0.043 0.000 1.280 17 H CB -0.217 29.599 29.762 0.091 0.000 1.380 17 H HN 0.506 nan 8.280 nan 0.000 0.566 18 E N 0.477 120.327 120.200 -0.582 0.000 2.479 18 E HA 0.097 4.447 4.350 0.000 0.000 0.193 18 E C 1.711 178.185 176.600 -0.211 0.000 1.049 18 E CA -0.257 55.891 56.400 -0.419 0.000 0.870 18 E CB 0.368 29.799 29.700 -0.448 0.000 0.944 18 E HN 0.441 nan 8.360 nan 0.000 0.492 19 R N -0.338 120.020 120.500 -0.236 0.000 2.280 19 R HA 0.061 4.401 4.340 0.000 0.000 0.195 19 R C 1.556 177.757 176.300 -0.166 0.000 0.935 19 R CA 0.119 56.103 56.100 -0.194 0.000 1.033 19 R CB 0.171 30.347 30.300 -0.206 0.000 0.964 19 R HN 0.240 nan 8.270 nan 0.000 0.489 20 H N 1.841 120.878 119.070 -0.055 0.000 2.352 20 H HA -0.138 4.418 4.556 0.000 0.000 0.299 20 H C 1.694 176.997 175.328 -0.041 0.000 1.097 20 H CA 1.573 57.598 56.048 -0.039 0.000 1.311 20 H CB 0.130 29.877 29.762 -0.025 0.000 1.377 20 H HN 0.266 nan 8.280 nan 0.000 0.504 21 K N 1.096 121.538 120.400 0.070 0.000 2.515 21 K HA -0.087 4.233 4.320 0.000 0.000 0.196 21 K C 1.365 177.964 176.600 -0.002 0.000 1.038 21 K CA 0.966 57.268 56.287 0.024 0.000 0.967 21 K CB 0.001 32.504 32.500 0.006 0.000 0.780 21 K HN 0.324 nan 8.250 nan 0.000 0.483 22 Q N 1.083 120.872 119.800 -0.019 0.000 2.403 22 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 22 Q C 0.826 176.811 176.000 -0.025 0.000 0.932 22 Q CA 0.464 56.249 55.803 -0.029 0.000 0.945 22 Q CB 0.833 29.542 28.738 -0.048 0.000 1.045 22 Q HN 0.360 nan 8.270 nan 0.000 0.511 23 V N -2.720 117.187 119.914 -0.012 0.000 2.988 23 V HA 0.357 4.478 4.120 0.000 0.000 0.356 23 V C 0.020 176.113 176.094 -0.002 0.000 1.380 23 V CA -0.615 61.678 62.300 -0.011 0.000 1.184 23 V CB -0.108 31.708 31.823 -0.012 0.000 1.204 23 V HN 0.049 nan 8.190 nan 0.000 0.530 24 R N 1.411 121.910 120.500 -0.001 0.000 2.500 24 R HA 0.858 5.198 4.340 0.000 0.000 0.275 24 R C -0.094 176.202 176.300 -0.006 0.000 1.051 24 R CA 0.482 56.581 56.100 -0.003 0.000 1.088 24 R CB 1.712 32.011 30.300 -0.001 0.000 1.063 24 R HN 0.577 nan 8.270 nan 0.000 0.511 25 A N 1.040 123.855 122.820 -0.008 0.000 2.475 25 A HA 0.382 4.702 4.320 0.000 0.000 0.301 25 A C -0.491 177.091 177.584 -0.004 0.000 1.059 25 A CA -0.632 51.402 52.037 -0.005 0.000 0.710 25 A CB 1.893 20.890 19.000 -0.006 0.000 1.288 25 A HN 0.563 nan 8.150 nan 0.000 0.408 26 T N 1.277 115.832 114.554 0.002 0.000 2.932 26 T HA 0.411 4.761 4.350 0.000 0.000 0.312 26 T C 0.066 174.771 174.700 0.008 0.000 1.071 26 T CA 0.359 62.463 62.100 0.006 0.000 1.128 26 T CB -0.497 68.376 68.868 0.009 0.000 0.984 26 T HN 0.397 nan 8.240 nan 0.000 0.549 27 L N 3.702 124.933 121.223 0.013 0.000 2.379 27 L HA 0.401 4.741 4.340 0.000 0.000 0.269 27 L C 1.147 178.034 176.870 0.028 0.000 1.084 27 L CA -0.882 53.970 54.840 0.021 0.000 0.802 27 L CB 1.417 43.495 42.059 0.032 0.000 1.175 27 L HN 0.780 nan 8.230 nan 0.000 0.448 28 S N 1.241 116.960 115.700 0.032 0.000 2.587 28 S HA 0.136 4.606 4.470 0.000 0.000 0.260 28 S C 1.199 175.820 174.600 0.035 0.000 1.353 28 S CA -0.062 58.157 58.200 0.031 0.000 0.995 28 S CB 1.084 64.303 63.200 0.032 0.000 0.912 28 S HN 0.721 nan 8.310 nan 0.000 0.568 29 A N 1.205 124.042 122.820 0.028 0.000 1.883 29 A HA -0.149 4.171 4.320 0.000 0.000 0.217 29 A C 1.927 179.528 177.584 0.029 0.000 1.186 29 A CA 1.876 53.928 52.037 0.025 0.000 0.624 29 A CB -1.217 17.794 19.000 0.018 0.000 0.822 29 A HN 0.923 nan 8.150 nan 0.000 0.444 30 D N 0.069 120.487 120.400 0.030 0.000 2.087 30 D HA -0.150 4.490 4.640 0.000 0.000 0.192 30 D C 2.014 178.343 176.300 0.048 0.000 0.993 30 D CA 1.479 55.496 54.000 0.028 0.000 0.828 30 D CB -0.477 40.339 40.800 0.027 0.000 0.968 30 D HN 0.441 nan 8.370 nan 0.000 0.448 31 L N 0.643 121.917 121.223 0.085 0.000 2.081 31 L HA -0.187 4.153 4.340 0.000 0.000 0.212 31 L C 2.712 179.691 176.870 0.181 0.000 1.080 31 L CA 1.091 56.035 54.840 0.173 0.000 0.754 31 L CB -0.291 41.866 42.059 0.163 0.000 0.893 31 L HN -0.006 nan 8.230 nan 0.000 0.433 32 R N -0.192 120.369 120.500 0.102 0.000 2.073 32 R HA -0.220 4.120 4.340 0.000 0.000 0.234 32 R C 2.277 178.616 176.300 0.066 0.000 1.134 32 R CA 1.698 57.848 56.100 0.083 0.000 0.952 32 R CB -0.282 30.047 30.300 0.049 0.000 0.850 32 R HN 0.244 nan 8.270 nan 0.000 0.433 33 E N 1.216 121.437 120.200 0.035 0.000 2.077 33 E HA -0.222 4.128 4.350 0.000 0.000 0.193 33 E C 1.744 178.323 176.600 -0.035 0.000 0.989 33 E CA 1.651 58.053 56.400 0.002 0.000 0.800 33 E CB -0.082 29.614 29.700 -0.006 0.000 0.746 33 E HN 0.317 nan 8.360 nan 0.000 0.452 34 E N -1.541 118.620 120.200 -0.065 0.000 2.110 34 E HA -0.190 4.160 4.350 0.000 0.000 0.193 34 E C 0.773 177.115 176.600 -0.430 0.000 0.988 34 E CA 1.172 57.417 56.400 -0.258 0.000 0.804 34 E CB -0.058 29.448 29.700 -0.323 0.000 0.745 34 E HN 0.462 nan 8.360 nan 0.000 0.458 35 Y N -1.492 118.808 120.300 -0.001 0.000 2.557 35 Y HA 0.324 4.874 4.550 0.000 0.000 0.247 35 Y C 1.051 176.950 175.900 -0.002 0.000 1.164 35 Y CA 0.099 58.198 58.100 -0.002 0.000 1.218 35 Y CB 1.487 39.946 38.460 -0.003 0.000 1.210 35 Y HN 0.134 nan 8.280 nan 0.000 0.529 36 G N 1.206 110.066 108.800 0.100 0.000 2.249 36 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 36 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 36 G C -0.175 174.765 174.900 0.067 0.000 1.036 36 G CA 0.294 45.432 45.100 0.064 0.000 0.824 36 G HN 0.435 nan 8.290 nan 0.000 0.504 37 Q N -2.110 117.740 119.800 0.083 0.000 2.484 37 Q HA 0.631 4.971 4.340 0.000 0.000 0.285 37 Q C 0.948 176.975 176.000 0.045 0.000 1.097 37 Q CA -0.976 54.860 55.803 0.055 0.000 0.802 37 Q CB 1.556 30.323 28.738 0.049 0.000 1.444 37 Q HN 0.162 nan 8.270 nan 0.000 0.429 38 R N 0.555 121.072 120.500 0.028 0.000 2.189 38 R HA 0.089 4.429 4.340 0.000 0.000 0.203 38 R C -0.008 176.303 176.300 0.017 0.000 1.012 38 R CA 0.872 56.986 56.100 0.023 0.000 1.015 38 R CB 0.491 30.801 30.300 0.017 0.000 0.938 38 R HN 0.767 nan 8.270 nan 0.000 0.472 39 N N -1.201 117.505 118.700 0.010 0.000 2.972 39 N HA 0.322 5.062 4.740 0.000 0.000 0.262 39 N C -1.711 173.789 175.510 -0.016 0.000 1.478 39 N CA -0.804 52.245 53.050 -0.001 0.000 0.841 39 N CB 2.180 40.666 38.487 -0.001 0.000 1.512 39 N HN -0.096 nan 8.380 nan 0.000 0.548 40 V N -0.611 119.288 119.914 -0.026 0.000 3.216 40 V HA 0.427 4.547 4.120 0.000 0.000 0.302 40 V C -1.103 174.970 176.094 -0.034 0.000 1.286 40 V CA -0.952 61.321 62.300 -0.044 0.000 1.048 40 V CB 2.507 34.283 31.823 -0.079 0.000 1.081 40 V HN 0.801 nan 8.190 nan 0.000 0.442 41 R N 2.588 123.065 120.500 -0.038 0.000 2.248 41 R HA 0.487 4.827 4.340 0.000 0.000 0.328 41 R C -1.000 175.285 176.300 -0.024 0.000 1.067 41 R CA -0.295 55.794 56.100 -0.018 0.000 0.924 41 R CB 0.889 31.181 30.300 -0.013 0.000 1.013 41 R HN 0.616 nan 8.270 nan 0.000 0.454 42 V N 5.804 125.709 119.914 -0.015 0.000 2.540 42 V HA -0.031 4.089 4.120 0.000 0.000 0.297 42 V C 0.657 176.742 176.094 -0.015 0.000 1.024 42 V CA 0.452 62.741 62.300 -0.019 0.000 1.105 42 V CB 0.336 32.149 31.823 -0.016 0.000 0.938 42 V HN 0.837 nan 8.190 nan 0.000 0.482 43 N N 3.058 121.745 118.700 -0.022 0.000 2.443 43 N HA 0.437 5.177 4.740 0.000 0.000 0.293 43 N C 0.856 176.358 175.510 -0.014 0.000 1.159 43 N CA -0.228 52.811 53.050 -0.017 0.000 0.904 43 N CB 1.946 40.417 38.487 -0.027 0.000 1.214 43 N HN 0.686 nan 8.380 nan 0.000 0.513 44 A N 0.701 123.515 122.820 -0.010 0.000 2.277 44 A HA 0.025 4.345 4.320 0.000 0.000 0.208 44 A C 1.455 179.038 177.584 -0.003 0.000 1.202 44 A CA 1.288 53.321 52.037 -0.006 0.000 0.762 44 A CB -0.612 18.386 19.000 -0.003 0.000 0.770 44 A HN 0.779 nan 8.150 nan 0.000 0.487 45 G N -1.124 107.671 108.800 -0.007 0.000 2.748 45 G HA2 0.142 4.102 3.960 0.000 0.000 0.204 45 G HA3 0.142 4.102 3.960 0.000 0.000 0.204 45 G C 0.072 174.969 174.900 -0.005 0.000 1.095 45 G CA 0.010 45.107 45.100 -0.005 0.000 0.775 45 G HN 0.404 nan 8.290 nan 0.000 0.531 46 D N 1.158 121.552 120.400 -0.011 0.000 2.364 46 D HA 0.253 4.893 4.640 0.000 0.000 0.236 46 D C 0.086 176.385 176.300 -0.002 0.000 1.221 46 D CA 0.811 54.806 54.000 -0.010 0.000 0.891 46 D CB 0.612 41.401 40.800 -0.017 0.000 1.190 46 D HN -0.047 nan 8.370 nan 0.000 0.449 47 T N 0.076 114.631 114.554 0.001 0.000 2.855 47 T HA 0.558 4.908 4.350 0.000 0.000 0.281 47 T C -0.419 174.285 174.700 0.007 0.000 1.007 47 T CA -0.623 61.481 62.100 0.007 0.000 1.009 47 T CB 1.893 70.768 68.868 0.011 0.000 0.983 47 T HN 0.116 nan 8.240 nan 0.000 0.455 48 V N 2.278 122.197 119.914 0.009 0.000 3.147 48 V HA 0.579 4.699 4.120 0.000 0.000 0.306 48 V C -1.583 174.520 176.094 0.016 0.000 1.209 48 V CA -1.037 61.269 62.300 0.010 0.000 1.023 48 V CB 2.433 34.258 31.823 0.004 0.000 1.059 48 V HN 1.029 nan 8.190 nan 0.000 0.435 49 E N 3.371 123.582 120.200 0.019 0.000 2.187 49 E HA 0.669 5.019 4.350 0.000 0.000 0.268 49 E C -1.363 175.256 176.600 0.031 0.000 0.896 49 E CA -0.777 55.639 56.400 0.027 0.000 0.766 49 E CB 2.102 31.818 29.700 0.026 0.000 1.142 49 E HN 0.334 nan 8.360 nan 0.000 0.408 50 V N 4.878 124.819 119.914 0.044 0.000 2.470 50 V HA 0.031 4.151 4.120 0.000 0.000 0.276 50 V C 0.708 176.835 176.094 0.054 0.000 1.040 50 V CA -0.087 62.246 62.300 0.055 0.000 1.008 50 V CB 0.357 32.236 31.823 0.093 0.000 0.990 50 V HN 0.757 nan 8.190 nan 0.000 0.477 51 L N 4.637 125.887 121.223 0.044 0.000 2.728 51 L HA 0.346 4.686 4.340 0.000 0.000 0.238 51 L C 1.664 178.557 176.870 0.039 0.000 1.143 51 L CA 0.042 54.904 54.840 0.037 0.000 0.937 51 L CB -0.076 41.999 42.059 0.027 0.000 1.225 51 L HN 0.577 nan 8.230 nan 0.000 0.507 52 R N -0.296 120.235 120.500 0.051 0.000 3.749 52 R HA 0.294 4.634 4.340 0.000 0.000 0.142 52 R C 1.234 177.572 176.300 0.063 0.000 0.750 52 R CA 0.735 56.864 56.100 0.048 0.000 1.004 52 R CB -0.776 29.547 30.300 0.039 0.000 1.509 52 R HN 0.168 nan 8.270 nan 0.000 0.494 53 G N 1.703 110.559 108.800 0.093 0.000 2.224 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.357 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.357 53 G C 0.333 175.298 174.900 0.107 0.000 1.436 53 G CA 0.414 45.586 45.100 0.119 0.000 1.070 53 G HN 0.169 nan 8.290 nan 0.000 0.556 54 D N -0.706 119.768 120.400 0.123 0.000 2.347 54 D HA 0.026 4.666 4.640 0.000 0.000 0.215 54 D C 1.396 177.565 176.300 -0.218 0.000 0.976 54 D CA 0.599 54.555 54.000 -0.073 0.000 0.884 54 D CB 0.015 40.710 40.800 -0.174 0.000 0.915 54 D HN 0.216 nan 8.370 nan 0.000 0.526 55 F N 0.520 120.473 119.950 0.005 0.000 2.647 55 F HA 0.361 4.888 4.527 0.000 0.000 0.300 55 F C 0.969 176.772 175.800 0.006 0.000 1.106 55 F CA -0.770 57.233 58.000 0.005 0.000 1.313 55 F CB -0.237 38.767 39.000 0.006 0.000 1.007 55 F HN -0.249 nan 8.300 nan 0.000 0.536 56 A N 0.281 123.180 122.820 0.131 0.000 2.520 56 A HA 0.453 4.773 4.320 0.000 0.000 0.245 56 A C 1.458 179.077 177.584 0.060 0.000 1.072 56 A CA 0.997 53.084 52.037 0.085 0.000 0.761 56 A CB -0.506 18.526 19.000 0.052 0.000 1.004 56 A HN 0.927 nan 8.150 nan 0.000 0.499 57 G N 1.736 110.571 108.800 0.058 0.000 2.307 57 G HA2 -0.159 3.801 3.960 0.000 0.000 0.210 57 G HA3 -0.159 3.801 3.960 0.000 0.000 0.210 57 G C 0.104 175.034 174.900 0.050 0.000 1.005 57 G CA 0.190 45.315 45.100 0.042 0.000 0.634 57 G HN 0.794 nan 8.290 nan 0.000 0.496 58 E N 1.068 121.314 120.200 0.077 0.000 2.343 58 E HA 0.550 4.900 4.350 0.000 0.000 0.269 58 E C -0.225 176.412 176.600 0.061 0.000 1.047 58 E CA -0.061 56.386 56.400 0.079 0.000 0.874 58 E CB 0.992 30.769 29.700 0.128 0.000 1.033 58 E HN 0.494 nan 8.360 nan 0.000 0.409 59 E N 0.127 120.355 120.200 0.047 0.000 2.312 59 E HA 0.680 5.030 4.350 0.000 0.000 0.267 59 E C -0.481 176.136 176.600 0.030 0.000 0.894 59 E CA -0.866 55.554 56.400 0.034 0.000 0.773 59 E CB 2.243 31.959 29.700 0.027 0.000 1.241 59 E HN 0.589 nan 8.360 nan 0.000 0.432 60 G N 0.879 109.692 108.800 0.021 0.000 2.451 60 G HA2 0.161 4.121 3.960 0.000 0.000 0.292 60 G HA3 0.161 4.121 3.960 0.000 0.000 0.292 60 G C -1.617 173.290 174.900 0.012 0.000 1.427 60 G CA -0.815 44.295 45.100 0.017 0.000 0.792 60 G HN 0.474 nan 8.290 nan 0.000 0.498 61 E N -0.304 119.902 120.200 0.010 0.000 2.301 61 E HA 0.469 4.819 4.350 0.000 0.000 0.275 61 E C -0.161 176.445 176.600 0.009 0.000 1.030 61 E CA -0.580 55.825 56.400 0.009 0.000 0.852 61 E CB 1.380 31.086 29.700 0.009 0.000 1.060 61 E HN 0.249 nan 8.360 nan 0.000 0.401 62 V N 6.741 126.659 119.914 0.007 0.000 2.439 62 V HA -0.012 4.108 4.120 0.000 0.000 0.271 62 V C 1.071 177.175 176.094 0.017 0.000 1.040 62 V CA -0.159 62.147 62.300 0.009 0.000 1.002 62 V CB 0.666 32.488 31.823 -0.001 0.000 1.000 62 V HN 0.740 nan 8.190 nan 0.000 0.477 63 I N 3.203 123.795 120.570 0.036 0.000 3.427 63 I HA 0.186 4.356 4.170 0.000 0.000 0.288 63 I C 0.780 176.925 176.117 0.048 0.000 1.249 63 I CA 0.737 62.063 61.300 0.043 0.000 1.421 63 I CB -0.839 37.192 38.000 0.053 0.000 1.086 63 I HN 0.771 nan 8.210 nan 0.000 0.448 64 N N -0.472 118.250 118.700 0.036 0.000 2.745 64 N HA 0.397 5.138 4.740 0.000 0.000 0.256 64 N C -1.716 173.730 175.510 -0.107 0.000 1.268 64 N CA -0.296 52.739 53.050 -0.025 0.000 0.887 64 N CB 2.161 40.645 38.487 -0.005 0.000 1.575 64 N HN -0.266 nan 8.380 nan 0.000 0.496 65 V N 1.954 121.804 119.914 -0.106 0.000 2.462 65 V HA 0.338 4.458 4.120 0.000 0.000 0.288 65 V C -1.171 174.853 176.094 -0.117 0.000 1.020 65 V CA -0.689 61.545 62.300 -0.109 0.000 0.857 65 V CB 1.311 33.104 31.823 -0.049 0.000 1.013 65 V HN 0.718 nan 8.190 nan 0.000 0.431 66 D N 4.210 124.514 120.400 -0.160 0.000 2.396 66 D HA 0.347 4.987 4.640 0.000 0.000 0.225 66 D C 0.911 177.149 176.300 -0.102 0.000 1.121 66 D CA -0.157 53.764 54.000 -0.131 0.000 0.853 66 D CB 1.521 42.224 40.800 -0.163 0.000 1.043 66 D HN 0.407 nan 8.370 nan 0.000 0.500 67 L N 2.709 123.876 121.223 -0.094 0.000 2.156 67 L HA -0.076 4.264 4.340 0.000 0.000 0.208 67 L C 1.725 178.537 176.870 -0.096 0.000 1.095 67 L CA 0.759 55.533 54.840 -0.110 0.000 0.770 67 L CB -0.100 41.867 42.059 -0.154 0.000 0.914 67 L HN 0.428 nan 8.230 nan 0.000 0.439 68 D N 0.446 120.799 120.400 -0.079 0.000 2.117 68 D HA -0.201 4.439 4.640 0.000 0.000 0.197 68 D C 1.854 178.120 176.300 -0.056 0.000 0.987 68 D CA 1.403 55.365 54.000 -0.062 0.000 0.829 68 D CB 0.222 40.993 40.800 -0.048 0.000 0.961 68 D HN 0.104 nan 8.370 nan 0.000 0.460 69 K N -0.797 119.567 120.400 -0.059 0.000 2.358 69 K HA 0.422 4.742 4.320 0.000 0.000 0.200 69 K C 0.206 176.773 176.600 -0.056 0.000 1.030 69 K CA 0.439 56.696 56.287 -0.051 0.000 1.097 69 K CB 0.918 33.391 32.500 -0.045 0.000 0.862 69 K HN 0.128 nan 8.250 nan 0.000 0.534 70 A N 1.001 123.780 122.820 -0.068 0.000 2.610 70 A HA -0.149 4.171 4.320 0.000 0.000 0.299 70 A C -0.092 177.455 177.584 -0.062 0.000 1.487 70 A CA 0.622 52.621 52.037 -0.064 0.000 0.743 70 A CB -2.025 16.943 19.000 -0.053 0.000 1.070 70 A HN 0.082 nan 8.150 nan 0.000 0.439 71 V N 0.184 120.047 119.914 -0.084 0.000 3.160 71 V HA 0.858 4.978 4.120 0.000 0.000 0.310 71 V C 0.230 176.240 176.094 -0.139 0.000 1.181 71 V CA -0.206 62.041 62.300 -0.089 0.000 1.047 71 V CB 2.339 34.115 31.823 -0.077 0.000 1.068 71 V HN 1.103 nan 8.190 nan 0.000 0.441 72 I N -1.006 119.494 120.570 -0.116 0.000 2.828 72 I HA 0.719 4.889 4.170 0.000 0.000 0.302 72 I C -1.293 174.796 176.117 -0.047 0.000 1.101 72 I CA -0.652 60.570 61.300 -0.129 0.000 1.031 72 I CB 2.566 40.530 38.000 -0.059 0.000 1.231 72 I HN 0.536 nan 8.210 nan 0.000 0.427 73 H N 3.959 122.998 119.070 -0.052 0.000 2.459 73 H HA 0.674 5.230 4.556 0.000 0.000 0.332 73 H C -0.833 174.457 175.328 -0.063 0.000 1.094 73 H CA -0.864 55.144 56.048 -0.066 0.000 1.224 73 H CB 2.310 32.041 29.762 -0.052 0.000 1.449 73 H HN 0.434 nan 8.280 nan 0.000 0.484 74 V N 2.775 122.712 119.914 0.038 0.000 2.540 74 V HA 0.089 4.209 4.120 0.000 0.000 0.302 74 V C 0.460 176.539 176.094 -0.024 0.000 1.035 74 V CA -1.065 61.233 62.300 -0.003 0.000 0.873 74 V CB 2.060 33.866 31.823 -0.027 0.000 0.992 74 V HN 0.750 nan 8.190 nan 0.000 0.428 75 E N 3.833 124.029 120.200 -0.006 0.000 2.652 75 E HA -0.080 4.270 4.350 0.000 0.000 0.255 75 E C 0.301 176.897 176.600 -0.006 0.000 0.952 75 E CA 0.939 57.334 56.400 -0.007 0.000 0.947 75 E CB 0.130 29.832 29.700 0.004 0.000 0.912 75 E HN 0.769 nan 8.360 nan 0.000 0.489 76 D N 1.444 121.839 120.400 -0.008 0.000 2.792 76 D HA -0.176 4.464 4.640 0.000 0.000 0.192 76 D C -0.439 175.883 176.300 0.037 0.000 1.007 76 D CA 0.988 55.000 54.000 0.021 0.000 1.020 76 D CB -0.973 39.852 40.800 0.041 0.000 1.089 76 D HN 0.264 nan 8.370 nan 0.000 0.438 77 V N 2.337 122.215 119.914 -0.060 0.000 2.222 77 V HA 0.343 4.463 4.120 0.000 0.000 0.253 77 V C 0.938 176.832 176.094 -0.333 0.000 1.210 77 V CA 0.794 62.932 62.300 -0.269 0.000 1.079 77 V CB 0.606 32.176 31.823 -0.423 0.000 1.265 77 V HN 0.336 nan 8.190 nan 0.000 0.494 78 T N 2.053 116.557 114.554 -0.083 0.000 2.864 78 T HA 0.829 5.179 4.350 0.000 0.000 0.289 78 T C -0.791 173.977 174.700 0.114 0.000 1.082 78 T CA -0.872 61.201 62.100 -0.046 0.000 1.009 78 T CB 2.076 70.929 68.868 -0.025 0.000 1.234 78 T HN 0.151 nan 8.240 nan 0.000 0.526 79 L N 0.402 121.657 121.223 0.054 0.000 2.354 79 L HA 0.610 4.950 4.340 0.000 0.000 0.269 79 L C -0.263 176.631 176.870 0.041 0.000 1.005 79 L CA -0.993 53.899 54.840 0.086 0.000 0.819 79 L CB 2.242 44.340 42.059 0.066 0.000 1.311 79 L HN 0.848 nan 8.230 nan 0.000 0.423 80 E N 2.979 123.203 120.200 0.040 0.000 2.146 80 E HA 0.267 4.617 4.350 0.000 0.000 0.282 80 E C -0.734 175.874 176.600 0.014 0.000 0.989 80 E CA -0.613 55.799 56.400 0.021 0.000 0.799 80 E CB 1.044 30.756 29.700 0.020 0.000 1.088 80 E HN 0.363 nan 8.360 nan 0.000 0.397 81 K N 2.072 122.476 120.400 0.006 0.000 2.143 81 K HA 0.084 4.404 4.320 0.000 0.000 0.239 81 K C 1.069 177.672 176.600 0.005 0.000 1.048 81 K CA 0.044 56.334 56.287 0.004 0.000 0.867 81 K CB 0.376 32.875 32.500 -0.000 0.000 1.088 81 K HN 0.530 nan 8.250 nan 0.000 0.510 82 T N 1.003 115.559 114.554 0.004 0.000 2.857 82 T HA -0.130 4.220 4.350 0.000 0.000 0.266 82 T C 1.227 175.928 174.700 0.002 0.000 1.048 82 T CA 1.789 63.891 62.100 0.003 0.000 1.139 82 T CB -0.363 68.507 68.868 0.003 0.000 0.874 82 T HN 0.702 nan 8.240 nan 0.000 0.455 83 D N 0.646 121.047 120.400 0.001 0.000 2.371 83 D HA 0.196 4.836 4.640 0.000 0.000 0.221 83 D C 1.573 177.873 176.300 0.001 0.000 0.986 83 D CA 0.908 54.909 54.000 0.001 0.000 0.899 83 D CB -0.533 40.267 40.800 -0.000 0.000 0.902 83 D HN 0.484 nan 8.370 nan 0.000 0.530 84 G N 0.042 108.843 108.800 0.001 0.000 2.259 84 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 84 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 84 G C 0.144 175.044 174.900 0.001 0.000 1.001 84 G CA 0.049 45.150 45.100 0.002 0.000 0.627 84 G HN 0.657 nan 8.290 nan 0.000 0.501 85 E N 1.166 121.365 120.200 -0.001 0.000 2.458 85 E HA 0.343 4.693 4.350 0.000 0.000 0.264 85 E C -0.049 176.548 176.600 -0.005 0.000 1.097 85 E CA 0.328 56.725 56.400 -0.004 0.000 0.973 85 E CB 0.327 30.023 29.700 -0.007 0.000 0.963 85 E HN 0.433 nan 8.360 nan 0.000 0.451 86 E N 2.345 122.539 120.200 -0.009 0.000 2.171 86 E HA 0.390 4.740 4.350 0.000 0.000 0.271 86 E C -1.217 175.363 176.600 -0.032 0.000 0.916 86 E CA -0.936 55.457 56.400 -0.012 0.000 0.774 86 E CB 1.534 31.231 29.700 -0.005 0.000 1.128 86 E HN 0.406 nan 8.360 nan 0.000 0.403 87 V N 1.504 121.391 119.914 -0.044 0.000 3.040 87 V HA 0.727 4.847 4.120 0.000 0.000 0.312 87 V C -2.674 173.338 176.094 -0.137 0.000 1.115 87 V CA -2.563 59.684 62.300 -0.088 0.000 0.998 87 V CB 1.589 33.368 31.823 -0.073 0.000 1.042 87 V HN 0.604 nan 8.190 nan 0.000 0.433 88 P HA 0.290 nan 4.420 nan 0.000 0.275 88 P C -1.065 176.073 177.300 -0.269 0.000 1.227 88 P CA -0.206 62.684 63.100 -0.351 0.000 0.781 88 P CB 0.982 32.236 31.700 -0.743 0.000 0.906 89 R N 4.223 124.579 120.500 -0.240 0.000 2.215 89 R HA 0.458 4.798 4.340 0.000 0.000 0.337 89 R C -2.530 173.692 176.300 -0.130 0.000 1.010 89 R CA -2.221 53.772 56.100 -0.178 0.000 0.871 89 R CB -0.401 29.739 30.300 -0.265 0.000 1.134 89 R HN 0.269 nan 8.270 nan 0.000 0.477 90 P HA -0.018 nan 4.420 nan 0.000 0.265 90 P C -0.950 176.347 177.300 -0.005 0.000 1.187 90 P CA 0.265 63.420 63.100 0.092 0.000 0.766 90 P CB 0.539 32.296 31.700 0.095 0.000 0.820 91 L N 1.767 122.984 121.223 -0.010 0.000 2.370 91 L HA 0.447 4.787 4.340 0.000 0.000 0.266 91 L C 0.254 177.111 176.870 -0.021 0.000 1.002 91 L CA -0.929 53.894 54.840 -0.028 0.000 0.818 91 L CB 1.914 43.946 42.059 -0.044 0.000 1.325 91 L HN 0.289 nan 8.230 nan 0.000 0.418 92 D N 0.729 121.121 120.400 -0.012 0.000 2.264 92 D HA 0.047 4.687 4.640 0.000 0.000 0.250 92 D C 1.141 177.434 176.300 -0.011 0.000 1.113 92 D CA -0.092 53.900 54.000 -0.013 0.000 0.871 92 D CB 2.015 42.812 40.800 -0.005 0.000 1.167 92 D HN 0.749 nan 8.370 nan 0.000 0.447 93 T N 0.308 114.853 114.554 -0.015 0.000 2.849 93 T HA -0.214 4.136 4.350 0.000 0.000 0.270 93 T C 1.832 176.529 174.700 -0.005 0.000 1.066 93 T CA 1.480 63.573 62.100 -0.012 0.000 1.130 93 T CB -0.142 68.718 68.868 -0.014 0.000 0.864 93 T HN 0.287 nan 8.240 nan 0.000 0.481 94 S N 1.759 117.456 115.700 -0.003 0.000 2.469 94 S HA -0.095 4.375 4.470 0.000 0.000 0.238 94 S C 1.618 176.222 174.600 0.006 0.000 0.998 94 S CA 0.904 59.105 58.200 0.001 0.000 0.957 94 S CB -0.671 62.529 63.200 0.000 0.000 0.764 94 S HN 0.586 nan 8.310 nan 0.000 0.514 95 N N 0.473 119.178 118.700 0.008 0.000 2.230 95 N HA 0.246 4.986 4.740 0.000 0.000 0.202 95 N C -0.318 175.202 175.510 0.018 0.000 1.119 95 N CA 0.090 53.150 53.050 0.016 0.000 0.851 95 N CB 1.033 39.534 38.487 0.023 0.000 0.990 95 N HN 0.255 nan 8.380 nan 0.000 0.497 96 V N 0.328 120.248 119.914 0.011 0.000 3.046 96 V HA 0.511 4.631 4.120 0.000 0.000 0.316 96 V C -0.780 175.320 176.094 0.010 0.000 1.104 96 V CA -0.956 61.351 62.300 0.011 0.000 1.006 96 V CB 3.069 34.894 31.823 0.004 0.000 1.058 96 V HN 0.027 nan 8.190 nan 0.000 0.440 97 R N 2.713 123.220 120.500 0.012 0.000 2.514 97 R HA 0.578 4.918 4.340 0.000 0.000 0.296 97 R C -1.922 174.384 176.300 0.010 0.000 1.012 97 R CA -0.496 55.611 56.100 0.011 0.000 0.897 97 R CB 1.931 32.240 30.300 0.015 0.000 1.184 97 R HN 0.524 nan 8.270 nan 0.000 0.440 98 V N 4.419 124.336 119.914 0.006 0.000 2.479 98 V HA 0.057 4.177 4.120 0.000 0.000 0.281 98 V C 1.422 177.524 176.094 0.013 0.000 1.031 98 V CA 0.546 62.849 62.300 0.004 0.000 1.038 98 V CB 1.063 32.881 31.823 -0.008 0.000 0.981 98 V HN 1.003 nan 8.190 nan 0.000 0.478 99 T N -0.717 113.846 114.554 0.016 0.000 3.023 99 T HA 0.185 4.535 4.350 0.000 0.000 0.253 99 T C 0.237 174.953 174.700 0.027 0.000 1.038 99 T CA 0.027 62.141 62.100 0.023 0.000 0.962 99 T CB 0.311 69.192 68.868 0.021 0.000 1.018 99 T HN 0.643 nan 8.240 nan 0.000 0.521 100 D N 0.426 120.838 120.400 0.021 0.000 2.804 100 D HA 0.290 4.930 4.640 0.000 0.000 0.209 100 D C -1.146 175.159 176.300 0.009 0.000 1.314 100 D CA -0.425 53.589 54.000 0.024 0.000 0.894 100 D CB 1.872 42.686 40.800 0.022 0.000 1.615 100 D HN 0.194 nan 8.370 nan 0.000 0.571 101 L N 2.067 123.294 121.223 0.008 0.000 2.379 101 L HA 0.372 4.712 4.340 0.000 0.000 0.269 101 L C 0.538 177.401 176.870 -0.012 0.000 1.084 101 L CA -0.663 54.162 54.840 -0.024 0.000 0.802 101 L CB 1.155 43.169 42.059 -0.075 0.000 1.175 101 L HN 0.325 nan 8.230 nan 0.000 0.448 102 D N 3.023 123.409 120.400 -0.024 0.000 2.473 102 D HA 0.224 4.864 4.640 0.000 0.000 0.226 102 D C -0.027 176.259 176.300 -0.023 0.000 1.089 102 D CA -0.279 53.713 54.000 -0.015 0.000 0.883 102 D CB 1.022 41.814 40.800 -0.013 0.000 1.029 102 D HN 0.406 nan 8.370 nan 0.000 0.517 103 L N 3.158 124.374 121.223 -0.011 0.000 2.783 103 L HA 0.227 4.567 4.340 0.000 0.000 0.236 103 L C 1.606 178.474 176.870 -0.004 0.000 1.225 103 L CA -0.221 54.611 54.840 -0.012 0.000 1.026 103 L CB 0.013 42.077 42.059 0.009 0.000 1.314 103 L HN 0.270 nan 8.230 nan 0.000 0.489 104 E N 0.494 120.691 120.200 -0.005 0.000 2.331 104 E HA -0.184 4.166 4.350 0.000 0.000 0.199 104 E C 0.278 176.875 176.600 -0.005 0.000 1.008 104 E CA 0.770 57.169 56.400 -0.002 0.000 0.843 104 E CB 0.056 29.755 29.700 -0.002 0.000 0.761 104 E HN 0.377 nan 8.360 nan 0.000 0.507 105 D N 0.146 120.540 120.400 -0.011 0.000 2.329 105 D HA 0.047 4.687 4.640 0.000 0.000 0.232 105 D C 0.363 176.656 176.300 -0.012 0.000 1.088 105 D CA -0.179 53.813 54.000 -0.013 0.000 0.835 105 D CB 1.011 41.798 40.800 -0.021 0.000 1.078 105 D HN -0.117 nan 8.370 nan 0.000 0.495 106 E N 2.491 122.687 120.200 -0.006 0.000 2.114 106 E HA -0.261 4.089 4.350 0.000 0.000 0.199 106 E C 1.396 177.992 176.600 -0.006 0.000 1.008 106 E CA 1.348 57.747 56.400 -0.002 0.000 0.810 106 E CB 0.157 29.857 29.700 -0.000 0.000 0.739 106 E HN 0.511 nan 8.360 nan 0.000 0.456 107 K N 0.492 120.884 120.400 -0.014 0.000 2.032 107 K HA -0.171 4.149 4.320 0.000 0.000 0.209 107 K C 2.325 178.907 176.600 -0.029 0.000 1.048 107 K CA 1.174 57.449 56.287 -0.020 0.000 0.927 107 K CB -0.169 32.316 32.500 -0.025 0.000 0.712 107 K HN 0.016 nan 8.250 nan 0.000 0.441 108 R N 1.457 121.934 120.500 -0.040 0.000 2.070 108 R HA -0.197 4.143 4.340 0.000 0.000 0.233 108 R C 2.258 178.523 176.300 -0.057 0.000 1.137 108 R CA 1.881 57.945 56.100 -0.059 0.000 0.945 108 R CB -0.127 30.133 30.300 -0.068 0.000 0.845 108 R HN 0.257 nan 8.270 nan 0.000 0.430 109 E N -0.271 119.909 120.200 -0.034 0.000 2.085 109 E HA -0.221 4.129 4.350 0.000 0.000 0.194 109 E C 1.757 178.373 176.600 0.026 0.000 0.994 109 E CA 1.386 57.783 56.400 -0.004 0.000 0.801 109 E CB -0.127 29.588 29.700 0.025 0.000 0.743 109 E HN 0.480 nan 8.360 nan 0.000 0.453 110 A N 1.260 124.089 122.820 0.015 0.000 1.902 110 A HA -0.196 4.124 4.320 0.000 0.000 0.217 110 A C 2.203 179.798 177.584 0.018 0.000 1.181 110 A CA 1.545 53.595 52.037 0.022 0.000 0.623 110 A CB -0.543 18.463 19.000 0.009 0.000 0.818 110 A HN 0.215 nan 8.150 nan 0.000 0.443 111 R N -0.504 119.993 120.500 -0.005 0.000 2.073 111 R HA -0.060 4.280 4.340 0.000 0.000 0.234 111 R C 2.079 178.376 176.300 -0.005 0.000 1.134 111 R CA 1.535 57.627 56.100 -0.013 0.000 0.952 111 R CB -0.412 29.864 30.300 -0.038 0.000 0.850 111 R HN 0.532 nan 8.270 nan 0.000 0.433 112 L N 0.374 121.579 121.223 -0.030 0.000 2.012 112 L HA -0.204 4.136 4.340 0.000 0.000 0.210 112 L C 2.296 179.264 176.870 0.162 0.000 1.073 112 L CA 1.711 56.525 54.840 -0.043 0.000 0.748 112 L CB -0.359 41.514 42.059 -0.310 0.000 0.891 112 L HN 0.296 nan 8.230 nan 0.000 0.431 113 E N -0.302 120.021 120.200 0.206 0.000 2.208 113 E HA -0.082 4.268 4.350 0.000 0.000 0.193 113 E C 1.078 177.740 176.600 0.102 0.000 0.988 113 E CA 0.540 57.063 56.400 0.205 0.000 0.828 113 E CB 0.098 29.892 29.700 0.156 0.000 0.763 113 E HN 0.488 nan 8.360 nan 0.000 0.478 114 S N 0.620 116.361 115.700 0.068 0.000 2.576 114 S HA -0.076 4.394 4.470 0.000 0.000 0.272 114 S C 1.003 175.628 174.600 0.043 0.000 1.352 114 S CA 0.097 58.322 58.200 0.041 0.000 1.021 114 S CB 1.150 64.365 63.200 0.025 0.000 0.887 114 S HN 0.359 nan 8.310 nan 0.000 0.542 115 E N 0.385 120.603 120.200 0.029 0.000 2.175 115 E HA -0.033 4.317 4.350 0.000 0.000 0.195 115 E C 0.822 177.435 176.600 0.021 0.000 0.934 115 E CA 0.146 56.562 56.400 0.027 0.000 0.870 115 E CB -0.448 29.263 29.700 0.019 0.000 0.838 115 E HN 0.660 nan 8.360 nan 0.000 0.474 116 D N 1.087 121.496 120.400 0.016 0.000 2.221 116 D HA -0.086 4.554 4.640 0.000 0.000 0.204 116 D C 0.186 176.493 176.300 0.012 0.000 0.982 116 D CA 1.102 55.109 54.000 0.012 0.000 0.857 116 D CB 0.107 40.913 40.800 0.009 0.000 0.934 116 D HN 0.224 nan 8.370 nan 0.000 0.475 117 D N -0.796 119.612 120.400 0.012 0.000 2.493 117 D HA 0.264 4.904 4.640 0.000 0.000 0.239 117 D C -0.684 175.621 176.300 0.009 0.000 1.049 117 D CA -0.398 53.607 54.000 0.008 0.000 1.008 117 D CB 2.354 43.156 40.800 0.003 0.000 1.398 117 D HN -0.044 nan 8.370 nan 0.000 0.513 118 S N -0.367 115.333 115.700 0.001 0.000 2.634 118 S HA 0.907 5.377 4.470 0.000 0.000 0.296 118 S C -0.487 174.097 174.600 -0.027 0.000 1.104 118 S CA -0.764 57.432 58.200 -0.006 0.000 0.920 118 S CB 1.867 65.066 63.200 -0.001 0.000 1.111 118 S HN 0.563 nan 8.310 nan 0.000 0.493 119 A N 0.000 122.792 122.820 -0.047 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 119 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486