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 1vq5_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 -0.001 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 -0.000 0.000 0.593 2 K N -0.297 120.103 120.400 -0.000 0.000 2.356 2 K HA 0.201 4.521 4.320 0.000 0.000 0.195 2 K C 0.093 176.692 176.600 -0.001 0.000 1.037 2 K CA -0.037 56.250 56.287 -0.000 0.000 1.014 2 K CB -0.235 32.265 32.500 0.000 0.000 0.815 2 K HN 0.615 nan 8.250 nan 0.000 0.507 3 Q N 2.065 121.865 119.800 -0.001 0.000 2.271 3 Q HA 0.067 4.407 4.340 0.000 0.000 0.273 3 Q C -2.006 173.993 176.000 -0.001 0.000 1.051 3 Q CA -1.672 54.130 55.803 -0.001 0.000 0.901 3 Q CB 0.965 29.703 28.738 -0.001 0.000 1.174 3 Q HN 0.009 nan 8.270 nan 0.000 0.385 4 P HA -0.237 nan 4.420 nan 0.000 0.216 4 P C 0.388 177.687 177.300 -0.002 0.000 1.154 4 P CA 1.288 64.387 63.100 -0.001 0.000 0.865 4 P CB 0.322 32.022 31.700 -0.001 0.000 0.789 5 D N -0.857 119.542 120.400 -0.002 0.000 2.097 5 D HA -0.111 4.529 4.640 0.000 0.000 0.197 5 D C 1.831 178.130 176.300 -0.002 0.000 0.984 5 D CA 1.118 55.117 54.000 -0.002 0.000 0.826 5 D CB -0.360 40.440 40.800 -0.001 0.000 0.973 5 D HN 0.193 nan 8.370 nan 0.000 0.460 6 K N 0.320 120.719 120.400 -0.002 0.000 2.148 6 K HA -0.089 4.231 4.320 0.000 0.000 0.204 6 K C 2.126 178.724 176.600 -0.004 0.000 1.050 6 K CA 0.653 56.938 56.287 -0.002 0.000 0.942 6 K CB 0.087 32.586 32.500 -0.002 0.000 0.724 6 K HN 0.152 nan 8.250 nan 0.000 0.446 7 Q N 0.635 120.433 119.800 -0.004 0.000 2.016 7 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 7 Q C 2.080 178.076 176.000 -0.006 0.000 0.978 7 Q CA 1.419 57.219 55.803 -0.005 0.000 0.833 7 Q CB -0.109 28.626 28.738 -0.004 0.000 0.895 7 Q HN 0.309 nan 8.270 nan 0.000 0.427 8 R N 0.599 121.096 120.500 -0.005 0.000 2.148 8 R HA -0.096 4.244 4.340 0.000 0.000 0.227 8 R C 2.274 178.569 176.300 -0.007 0.000 1.103 8 R CA 1.039 57.135 56.100 -0.006 0.000 0.983 8 R CB -0.115 30.182 30.300 -0.004 0.000 0.874 8 R HN 0.144 nan 8.270 nan 0.000 0.451 9 K N 1.173 121.569 120.400 -0.006 0.000 1.984 9 K HA -0.129 4.191 4.320 0.000 0.000 0.209 9 K C 2.177 178.772 176.600 -0.009 0.000 1.046 9 K CA 1.935 58.218 56.287 -0.006 0.000 0.934 9 K CB -0.084 32.413 32.500 -0.004 0.000 0.717 9 K HN 0.134 nan 8.250 nan 0.000 0.438 10 S N 0.171 115.865 115.700 -0.009 0.000 2.440 10 S HA -0.196 4.274 4.470 0.000 0.000 0.238 10 S C 1.883 176.471 174.600 -0.019 0.000 1.010 10 S CA 1.176 59.368 58.200 -0.013 0.000 0.972 10 S CB -0.268 62.925 63.200 -0.012 0.000 0.774 10 S HN 0.425 nan 8.310 nan 0.000 0.501 11 Q N 0.382 120.171 119.800 -0.017 0.000 2.163 11 Q HA 0.197 4.537 4.340 0.000 0.000 0.198 11 Q C 2.413 178.399 176.000 -0.023 0.000 0.954 11 Q CA 0.653 56.443 55.803 -0.022 0.000 0.851 11 Q CB -0.025 28.703 28.738 -0.017 0.000 0.928 11 Q HN 0.527 nan 8.270 nan 0.000 0.459 12 R N 0.017 120.507 120.500 -0.017 0.000 2.240 12 R HA 0.077 4.417 4.340 0.000 0.000 0.203 12 R C 1.162 177.452 176.300 -0.017 0.000 1.011 12 R CA 0.574 56.664 56.100 -0.016 0.000 1.007 12 R CB 0.348 30.641 30.300 -0.011 0.000 0.911 12 R HN 0.045 nan 8.270 nan 0.000 0.468 13 R N -0.294 120.197 120.500 -0.016 0.000 2.472 13 R HA 0.280 4.620 4.340 0.000 0.000 0.279 13 R C -0.170 176.120 176.300 -0.016 0.000 0.953 13 R CA -0.227 55.865 56.100 -0.013 0.000 1.088 13 R CB 1.227 31.523 30.300 -0.008 0.000 1.197 13 R HN -0.027 nan 8.270 nan 0.000 0.536 14 A N 2.981 125.783 122.820 -0.029 0.000 2.520 14 A HA 0.223 4.543 4.320 0.000 0.000 0.245 14 A C -2.129 175.430 177.584 -0.041 0.000 1.072 14 A CA -0.907 51.103 52.037 -0.045 0.000 0.761 14 A CB -0.093 18.864 19.000 -0.071 0.000 1.004 14 A HN -0.053 nan 8.150 nan 0.000 0.499 15 P HA 0.072 nan 4.420 nan 0.000 0.269 15 P C 1.183 178.493 177.300 0.017 0.000 1.209 15 P CA -0.331 62.796 63.100 0.046 0.000 0.776 15 P CB 0.441 32.239 31.700 0.164 0.000 0.876 16 L N 1.874 123.116 121.223 0.032 0.000 2.082 16 L HA -0.319 4.021 4.340 0.000 0.000 0.223 16 L C 2.493 179.302 176.870 -0.102 0.000 1.086 16 L CA 2.007 56.824 54.840 -0.038 0.000 0.793 16 L CB -0.960 41.092 42.059 -0.012 0.000 0.896 16 L HN 0.698 nan 8.230 nan 0.000 0.441 17 H N -0.549 118.474 119.070 -0.078 0.000 2.491 17 H HA -0.094 4.462 4.556 0.000 0.000 0.290 17 H C 1.406 176.764 175.328 0.050 0.000 1.050 17 H CA 1.198 57.258 56.048 0.020 0.000 1.309 17 H CB -0.353 29.471 29.762 0.103 0.000 1.392 17 H HN 0.522 nan 8.280 nan 0.000 0.554 18 E N 0.621 120.470 120.200 -0.584 0.000 2.489 18 E HA 0.083 4.433 4.350 0.000 0.000 0.193 18 E C 1.550 178.026 176.600 -0.206 0.000 1.057 18 E CA -0.249 55.895 56.400 -0.427 0.000 0.866 18 E CB 0.351 29.797 29.700 -0.423 0.000 0.916 18 E HN 0.477 nan 8.360 nan 0.000 0.500 19 R N -0.279 120.088 120.500 -0.222 0.000 2.280 19 R HA 0.070 4.410 4.340 0.000 0.000 0.195 19 R C 1.498 177.712 176.300 -0.144 0.000 0.935 19 R CA 0.106 56.102 56.100 -0.173 0.000 1.033 19 R CB 0.155 30.345 30.300 -0.182 0.000 0.964 19 R HN 0.255 nan 8.270 nan 0.000 0.489 20 H N 2.188 121.231 119.070 -0.045 0.000 2.352 20 H HA -0.117 4.439 4.556 0.000 0.000 0.299 20 H C 1.716 177.025 175.328 -0.031 0.000 1.097 20 H CA 1.499 57.530 56.048 -0.028 0.000 1.311 20 H CB 0.113 29.863 29.762 -0.020 0.000 1.377 20 H HN 0.251 nan 8.280 nan 0.000 0.504 21 K N 1.135 121.581 120.400 0.076 0.000 2.574 21 K HA -0.089 4.231 4.320 0.000 0.000 0.193 21 K C 1.232 177.838 176.600 0.010 0.000 1.035 21 K CA 0.973 57.278 56.287 0.030 0.000 0.982 21 K CB 0.024 32.528 32.500 0.006 0.000 0.795 21 K HN 0.348 nan 8.250 nan 0.000 0.491 22 Q N 1.008 120.808 119.800 -0.000 0.000 2.319 22 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 22 Q C 0.510 176.510 176.000 0.001 0.000 0.896 22 Q CA 0.242 56.040 55.803 -0.009 0.000 0.942 22 Q CB 1.055 29.777 28.738 -0.026 0.000 1.083 22 Q HN 0.329 nan 8.270 nan 0.000 0.510 23 V N -2.197 117.726 119.914 0.016 0.000 2.838 23 V HA 0.388 4.508 4.120 0.000 0.000 0.363 23 V C -0.175 175.933 176.094 0.023 0.000 1.324 23 V CA -0.662 61.651 62.300 0.020 0.000 1.220 23 V CB -0.138 31.703 31.823 0.029 0.000 1.328 23 V HN 0.065 nan 8.190 nan 0.000 0.595 24 R N 1.407 121.917 120.500 0.017 0.000 2.428 24 R HA 0.881 5.221 4.340 0.000 0.000 0.294 24 R C -0.100 176.205 176.300 0.007 0.000 1.000 24 R CA 0.264 56.370 56.100 0.011 0.000 0.960 24 R CB 2.018 32.324 30.300 0.009 0.000 1.076 24 R HN 0.564 nan 8.270 nan 0.000 0.475 25 A N 1.345 124.168 122.820 0.005 0.000 2.423 25 A HA 0.455 4.775 4.320 0.000 0.000 0.304 25 A C -0.382 177.206 177.584 0.006 0.000 1.104 25 A CA -0.627 51.413 52.037 0.006 0.000 0.757 25 A CB 1.874 20.878 19.000 0.006 0.000 1.313 25 A HN 0.563 nan 8.150 nan 0.000 0.423 26 T N 0.953 115.512 114.554 0.010 0.000 2.926 26 T HA 0.443 4.793 4.350 0.000 0.000 0.307 26 T C 0.059 174.769 174.700 0.016 0.000 1.059 26 T CA 0.154 62.261 62.100 0.013 0.000 1.122 26 T CB -0.445 68.432 68.868 0.014 0.000 0.972 26 T HN 0.390 nan 8.240 nan 0.000 0.545 27 L N 3.413 124.648 121.223 0.021 0.000 2.399 27 L HA 0.413 4.753 4.340 0.000 0.000 0.265 27 L C 1.085 177.975 176.870 0.033 0.000 1.089 27 L CA -0.861 53.997 54.840 0.030 0.000 0.802 27 L CB 1.402 43.488 42.059 0.045 0.000 1.180 27 L HN 0.762 nan 8.230 nan 0.000 0.454 28 S N 0.813 116.535 115.700 0.037 0.000 2.600 28 S HA 0.254 4.724 4.470 0.000 0.000 0.265 28 S C 1.123 175.744 174.600 0.035 0.000 1.325 28 S CA -0.169 58.050 58.200 0.033 0.000 1.002 28 S CB 1.398 64.618 63.200 0.033 0.000 0.921 28 S HN 0.718 nan 8.310 nan 0.000 0.554 29 A N 1.434 124.270 122.820 0.026 0.000 1.903 29 A HA -0.199 4.121 4.320 0.000 0.000 0.219 29 A C 1.864 179.462 177.584 0.023 0.000 1.191 29 A CA 2.096 54.146 52.037 0.022 0.000 0.638 29 A CB -1.246 17.763 19.000 0.015 0.000 0.823 29 A HN 0.918 nan 8.150 nan 0.000 0.451 30 D N -0.019 120.395 120.400 0.023 0.000 2.088 30 D HA -0.138 4.502 4.640 0.000 0.000 0.191 30 D C 2.010 178.328 176.300 0.031 0.000 0.992 30 D CA 1.435 55.445 54.000 0.017 0.000 0.831 30 D CB -0.567 40.242 40.800 0.017 0.000 0.973 30 D HN 0.447 nan 8.370 nan 0.000 0.447 31 L N 0.594 121.862 121.223 0.076 0.000 2.129 31 L HA -0.189 4.151 4.340 0.000 0.000 0.212 31 L C 2.678 179.658 176.870 0.185 0.000 1.087 31 L CA 1.126 56.068 54.840 0.170 0.000 0.757 31 L CB -0.263 41.900 42.059 0.172 0.000 0.896 31 L HN -0.003 nan 8.230 nan 0.000 0.434 32 R N -0.311 120.250 120.500 0.101 0.000 2.066 32 R HA -0.198 4.142 4.340 0.000 0.000 0.232 32 R C 2.266 178.603 176.300 0.061 0.000 1.131 32 R CA 1.490 57.641 56.100 0.084 0.000 0.955 32 R CB -0.250 30.080 30.300 0.049 0.000 0.851 32 R HN 0.202 nan 8.270 nan 0.000 0.432 33 E N 1.207 121.422 120.200 0.025 0.000 2.077 33 E HA -0.222 4.128 4.350 0.000 0.000 0.193 33 E C 1.747 178.315 176.600 -0.054 0.000 0.989 33 E CA 1.575 57.969 56.400 -0.009 0.000 0.800 33 E CB -0.010 29.679 29.700 -0.018 0.000 0.746 33 E HN 0.334 nan 8.360 nan 0.000 0.452 34 E N -1.631 118.503 120.200 -0.109 0.000 2.204 34 E HA -0.174 4.176 4.350 0.000 0.000 0.194 34 E C 0.778 177.097 176.600 -0.467 0.000 0.989 34 E CA 0.997 57.199 56.400 -0.329 0.000 0.824 34 E CB -0.015 29.389 29.700 -0.492 0.000 0.756 34 E HN 0.469 nan 8.360 nan 0.000 0.477 35 Y N -1.575 118.725 120.300 -0.000 0.000 2.527 35 Y HA 0.331 4.881 4.550 0.000 0.000 0.247 35 Y C 1.055 176.955 175.900 -0.001 0.000 1.138 35 Y CA 0.000 58.100 58.100 -0.001 0.000 1.228 35 Y CB 1.636 40.095 38.460 -0.002 0.000 1.252 35 Y HN 0.118 nan 8.280 nan 0.000 0.531 36 G N 1.413 110.284 108.800 0.118 0.000 2.246 36 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 36 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 36 G C -0.286 174.657 174.900 0.072 0.000 1.055 36 G CA 0.107 45.251 45.100 0.073 0.000 0.851 36 G HN 0.404 nan 8.290 nan 0.000 0.500 37 Q N -2.026 117.824 119.800 0.083 0.000 2.389 37 Q HA 0.557 4.897 4.340 0.000 0.000 0.277 37 Q C 0.984 177.012 176.000 0.046 0.000 1.082 37 Q CA -0.976 54.860 55.803 0.054 0.000 0.810 37 Q CB 1.623 30.386 28.738 0.042 0.000 1.374 37 Q HN 0.215 nan 8.270 nan 0.000 0.422 38 R N 1.072 121.590 120.500 0.029 0.000 2.140 38 R HA 0.056 4.396 4.340 0.000 0.000 0.213 38 R C 0.205 176.517 176.300 0.020 0.000 1.059 38 R CA 1.141 57.256 56.100 0.025 0.000 1.000 38 R CB 0.450 30.760 30.300 0.018 0.000 0.910 38 R HN 0.689 nan 8.270 nan 0.000 0.455 39 N N -1.237 117.470 118.700 0.013 0.000 3.157 39 N HA 0.360 5.100 4.740 0.000 0.000 0.291 39 N C -1.675 173.830 175.510 -0.009 0.000 1.515 39 N CA -0.782 52.271 53.050 0.005 0.000 0.807 39 N CB 2.126 40.616 38.487 0.005 0.000 1.672 39 N HN -0.079 nan 8.380 nan 0.000 0.592 40 V N -0.528 119.377 119.914 -0.015 0.000 3.204 40 V HA 0.357 4.477 4.120 0.000 0.000 0.298 40 V C -1.120 174.961 176.094 -0.023 0.000 1.328 40 V CA -0.927 61.353 62.300 -0.033 0.000 1.035 40 V CB 2.442 34.229 31.823 -0.060 0.000 1.095 40 V HN 0.798 nan 8.190 nan 0.000 0.442 41 R N 3.690 124.173 120.500 -0.027 0.000 2.291 41 R HA 0.423 4.763 4.340 0.000 0.000 0.333 41 R C -0.771 175.523 176.300 -0.010 0.000 1.082 41 R CA -0.243 55.853 56.100 -0.007 0.000 0.948 41 R CB 0.532 30.828 30.300 -0.006 0.000 1.009 41 R HN 0.652 nan 8.270 nan 0.000 0.460 42 V N 5.558 125.472 119.914 0.001 0.000 2.644 42 V HA -0.088 4.032 4.120 0.000 0.000 0.305 42 V C 0.675 176.771 176.094 0.004 0.000 1.053 42 V CA 0.634 62.934 62.300 -0.000 0.000 1.186 42 V CB 0.270 32.097 31.823 0.007 0.000 0.895 42 V HN 0.837 nan 8.190 nan 0.000 0.490 43 N N 2.753 121.449 118.700 -0.006 0.000 2.402 43 N HA 0.479 5.219 4.740 0.000 0.000 0.294 43 N C 0.743 176.251 175.510 -0.003 0.000 1.203 43 N CA -0.185 52.862 53.050 -0.005 0.000 0.838 43 N CB 2.092 40.568 38.487 -0.018 0.000 1.306 43 N HN 0.656 nan 8.380 nan 0.000 0.510 44 A N 0.270 123.088 122.820 -0.003 0.000 2.248 44 A HA 0.070 4.390 4.320 0.000 0.000 0.210 44 A C 1.492 179.073 177.584 -0.005 0.000 1.174 44 A CA 1.321 53.355 52.037 -0.005 0.000 0.750 44 A CB -0.650 18.343 19.000 -0.011 0.000 0.780 44 A HN 0.750 nan 8.150 nan 0.000 0.478 45 G N -0.835 107.961 108.800 -0.007 0.000 2.673 45 G HA2 0.143 4.103 3.960 0.000 0.000 0.208 45 G HA3 0.143 4.103 3.960 0.000 0.000 0.208 45 G C 0.038 174.936 174.900 -0.004 0.000 1.128 45 G CA 0.056 45.152 45.100 -0.006 0.000 0.805 45 G HN 0.416 nan 8.290 nan 0.000 0.526 46 D N 0.929 121.326 120.400 -0.006 0.000 2.370 46 D HA 0.285 4.925 4.640 0.000 0.000 0.235 46 D C 0.139 176.441 176.300 0.002 0.000 1.228 46 D CA 0.752 54.750 54.000 -0.004 0.000 0.884 46 D CB 0.561 41.356 40.800 -0.007 0.000 1.201 46 D HN -0.076 nan 8.370 nan 0.000 0.456 47 T N 0.231 114.788 114.554 0.006 0.000 2.888 47 T HA 0.589 4.939 4.350 0.000 0.000 0.284 47 T C -0.478 174.228 174.700 0.010 0.000 1.017 47 T CA -0.567 61.538 62.100 0.009 0.000 1.022 47 T CB 1.644 70.519 68.868 0.012 0.000 1.013 47 T HN 0.063 nan 8.240 nan 0.000 0.465 48 V N 2.296 122.216 119.914 0.009 0.000 3.188 48 V HA 0.568 4.688 4.120 0.000 0.000 0.305 48 V C -1.482 174.620 176.094 0.014 0.000 1.232 48 V CA -1.007 61.300 62.300 0.010 0.000 1.043 48 V CB 2.530 34.356 31.823 0.006 0.000 1.068 48 V HN 1.008 nan 8.190 nan 0.000 0.439 49 E N 2.231 122.442 120.200 0.017 0.000 2.199 49 E HA 0.656 5.006 4.350 0.000 0.000 0.265 49 E C -1.420 175.195 176.600 0.026 0.000 0.882 49 E CA -0.750 55.664 56.400 0.023 0.000 0.759 49 E CB 2.101 31.815 29.700 0.023 0.000 1.148 49 E HN 0.287 nan 8.360 nan 0.000 0.412 50 V N 5.022 124.957 119.914 0.036 0.000 2.470 50 V HA 0.005 4.125 4.120 0.000 0.000 0.276 50 V C 0.877 177.000 176.094 0.048 0.000 1.040 50 V CA 0.074 62.402 62.300 0.047 0.000 1.008 50 V CB 0.351 32.224 31.823 0.084 0.000 0.990 50 V HN 0.798 nan 8.190 nan 0.000 0.477 51 L N 4.228 125.474 121.223 0.039 0.000 2.638 51 L HA 0.290 4.630 4.340 0.000 0.000 0.232 51 L C 1.898 178.789 176.870 0.034 0.000 1.099 51 L CA 0.148 55.007 54.840 0.033 0.000 0.883 51 L CB 0.002 42.076 42.059 0.024 0.000 1.136 51 L HN 0.556 nan 8.230 nan 0.000 0.492 52 R N -0.440 120.086 120.500 0.043 0.000 2.561 52 R HA 0.273 4.613 4.340 0.000 0.000 0.213 52 R C 1.055 177.385 176.300 0.050 0.000 0.885 52 R CA 0.668 56.791 56.100 0.039 0.000 1.002 52 R CB 0.015 30.333 30.300 0.030 0.000 1.432 52 R HN 0.191 nan 8.270 nan 0.000 0.651 53 G N 0.837 109.688 108.800 0.084 0.000 2.481 53 G HA2 -0.061 3.899 3.960 0.000 0.000 0.251 53 G HA3 -0.061 3.899 3.960 0.000 0.000 0.251 53 G C 0.285 175.227 174.900 0.070 0.000 1.492 53 G CA -0.008 45.156 45.100 0.107 0.000 1.060 53 G HN -0.015 nan 8.290 nan 0.000 0.553 54 D N -0.721 119.703 120.400 0.040 0.000 2.317 54 D HA 0.016 4.656 4.640 0.000 0.000 0.211 54 D C 1.537 177.647 176.300 -0.317 0.000 0.966 54 D CA 0.630 54.517 54.000 -0.188 0.000 0.876 54 D CB -0.004 40.584 40.800 -0.354 0.000 0.927 54 D HN 0.227 nan 8.370 nan 0.000 0.519 55 F N 0.610 120.554 119.950 -0.010 0.000 2.641 55 F HA 0.364 4.891 4.527 0.000 0.000 0.302 55 F C 1.107 176.904 175.800 -0.006 0.000 1.098 55 F CA -0.706 57.289 58.000 -0.009 0.000 1.318 55 F CB -0.429 38.563 39.000 -0.012 0.000 1.035 55 F HN -0.240 nan 8.300 nan 0.000 0.551 56 A N 0.388 123.279 122.820 0.118 0.000 2.540 56 A HA 0.418 4.738 4.320 0.000 0.000 0.239 56 A C 1.506 179.124 177.584 0.057 0.000 1.061 56 A CA 1.050 53.133 52.037 0.077 0.000 0.758 56 A CB -0.564 18.462 19.000 0.042 0.000 0.991 56 A HN 0.898 nan 8.150 nan 0.000 0.502 57 G N 1.490 110.322 108.800 0.053 0.000 2.475 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.209 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.209 57 G C 0.223 175.153 174.900 0.049 0.000 1.127 57 G CA 0.229 45.353 45.100 0.040 0.000 0.681 57 G HN 0.864 nan 8.290 nan 0.000 0.517 58 E N 1.377 121.621 120.200 0.073 0.000 2.418 58 E HA 0.483 4.833 4.350 0.000 0.000 0.261 58 E C -0.039 176.594 176.600 0.055 0.000 1.070 58 E CA 0.424 56.868 56.400 0.075 0.000 0.931 58 E CB 0.665 30.439 29.700 0.123 0.000 0.954 58 E HN 0.525 nan 8.360 nan 0.000 0.439 59 E N -0.412 119.813 120.200 0.041 0.000 2.369 59 E HA 0.662 5.012 4.350 0.000 0.000 0.270 59 E C -0.569 176.043 176.600 0.021 0.000 0.909 59 E CA -0.807 55.610 56.400 0.028 0.000 0.775 59 E CB 2.259 31.973 29.700 0.024 0.000 1.270 59 E HN 0.579 nan 8.360 nan 0.000 0.445 60 G N 0.810 109.617 108.800 0.013 0.000 2.356 60 G HA2 0.136 4.096 3.960 0.000 0.000 0.294 60 G HA3 0.136 4.096 3.960 0.000 0.000 0.294 60 G C -1.617 173.286 174.900 0.005 0.000 1.423 60 G CA -0.818 44.287 45.100 0.008 0.000 0.806 60 G HN 0.459 nan 8.290 nan 0.000 0.527 61 E N -0.032 120.171 120.200 0.005 0.000 2.289 61 E HA 0.433 4.783 4.350 0.000 0.000 0.278 61 E C 0.023 176.626 176.600 0.006 0.000 1.032 61 E CA -0.561 55.842 56.400 0.006 0.000 0.854 61 E CB 1.244 30.948 29.700 0.006 0.000 1.046 61 E HN 0.256 nan 8.360 nan 0.000 0.409 62 V N 7.063 126.981 119.914 0.006 0.000 2.450 62 V HA -0.059 4.061 4.120 0.000 0.000 0.281 62 V C 1.192 177.294 176.094 0.013 0.000 1.019 62 V CA -0.036 62.271 62.300 0.011 0.000 1.062 62 V CB 0.398 32.226 31.823 0.009 0.000 0.979 62 V HN 0.744 nan 8.190 nan 0.000 0.477 63 I N 3.177 123.763 120.570 0.027 0.000 2.703 63 I HA 0.151 4.321 4.170 0.000 0.000 0.259 63 I C 0.866 176.974 176.117 -0.014 0.000 1.151 63 I CA 0.850 62.161 61.300 0.017 0.000 1.470 63 I CB -0.772 37.251 38.000 0.038 0.000 1.112 63 I HN 0.744 nan 8.210 nan 0.000 0.437 64 N N -0.471 118.221 118.700 -0.014 0.000 2.484 64 N HA 0.482 5.222 4.740 0.000 0.000 0.269 64 N C -1.624 173.855 175.510 -0.052 0.000 1.237 64 N CA -0.318 52.669 53.050 -0.105 0.000 0.838 64 N CB 2.477 40.749 38.487 -0.359 0.000 1.593 64 N HN -0.255 nan 8.380 nan 0.000 0.485 65 V N 1.945 121.824 119.914 -0.058 0.000 2.462 65 V HA 0.333 4.453 4.120 0.000 0.000 0.288 65 V C -1.152 174.925 176.094 -0.028 0.000 1.020 65 V CA -0.837 61.455 62.300 -0.014 0.000 0.857 65 V CB 1.344 33.171 31.823 0.007 0.000 1.013 65 V HN 0.706 nan 8.190 nan 0.000 0.431 66 D N 4.295 124.684 120.400 -0.018 0.000 2.317 66 D HA 0.341 4.981 4.640 0.000 0.000 0.234 66 D C 0.823 177.111 176.300 -0.021 0.000 1.112 66 D CA -0.287 53.699 54.000 -0.025 0.000 0.840 66 D CB 1.922 42.715 40.800 -0.012 0.000 1.078 66 D HN 0.411 nan 8.370 nan 0.000 0.486 67 L N 2.977 124.176 121.223 -0.041 0.000 2.109 67 L HA -0.076 4.264 4.340 0.000 0.000 0.207 67 L C 2.092 178.926 176.870 -0.061 0.000 1.086 67 L CA 0.546 55.344 54.840 -0.070 0.000 0.760 67 L CB -0.124 41.859 42.059 -0.127 0.000 0.910 67 L HN 0.498 nan 8.230 nan 0.000 0.437 68 D N 0.816 121.189 120.400 -0.045 0.000 2.097 68 D HA -0.185 4.455 4.640 0.000 0.000 0.195 68 D C 1.740 178.026 176.300 -0.023 0.000 0.989 68 D CA 1.318 55.298 54.000 -0.034 0.000 0.827 68 D CB 0.253 41.038 40.800 -0.025 0.000 0.966 68 D HN 0.232 nan 8.370 nan 0.000 0.456 69 K N -0.110 120.282 120.400 -0.013 0.000 2.404 69 K HA 0.270 4.590 4.320 0.000 0.000 0.194 69 K C 0.526 177.124 176.600 -0.003 0.000 1.023 69 K CA 0.420 56.706 56.287 -0.003 0.000 1.094 69 K CB 0.511 33.018 32.500 0.011 0.000 0.841 69 K HN 0.119 nan 8.250 nan 0.000 0.523 70 A N 0.958 123.771 122.820 -0.011 0.000 2.466 70 A HA -0.155 4.165 4.320 0.000 0.000 0.295 70 A C -0.128 177.459 177.584 0.005 0.000 1.465 70 A CA 0.572 52.603 52.037 -0.010 0.000 0.744 70 A CB -1.855 17.136 19.000 -0.015 0.000 1.098 70 A HN 0.083 nan 8.150 nan 0.000 0.402 71 V N 0.685 120.611 119.914 0.019 0.000 3.159 71 V HA 0.845 4.965 4.120 0.000 0.000 0.308 71 V C 0.158 176.293 176.094 0.069 0.000 1.190 71 V CA -0.160 62.161 62.300 0.036 0.000 1.037 71 V CB 2.378 34.225 31.823 0.041 0.000 1.060 71 V HN 1.119 nan 8.190 nan 0.000 0.437 72 I N -0.805 119.812 120.570 0.078 0.000 2.828 72 I HA 0.733 4.903 4.170 0.000 0.000 0.302 72 I C -1.284 174.936 176.117 0.171 0.000 1.101 72 I CA -0.723 60.649 61.300 0.120 0.000 1.031 72 I CB 2.462 40.492 38.000 0.050 0.000 1.231 72 I HN 0.562 nan 8.210 nan 0.000 0.427 73 H N 3.697 122.738 119.070 -0.048 0.000 2.467 73 H HA 0.694 5.250 4.556 0.000 0.000 0.326 73 H C -0.718 174.572 175.328 -0.064 0.000 1.094 73 H CA -0.630 55.379 56.048 -0.064 0.000 1.253 73 H CB 2.007 31.739 29.762 -0.050 0.000 1.439 73 H HN 0.431 nan 8.280 nan 0.000 0.479 74 V N 2.815 122.717 119.914 -0.019 0.000 2.555 74 V HA 0.124 4.244 4.120 0.000 0.000 0.302 74 V C 0.335 176.402 176.094 -0.045 0.000 1.038 74 V CA -1.088 61.192 62.300 -0.033 0.000 0.887 74 V CB 1.847 33.628 31.823 -0.069 0.000 0.991 74 V HN 0.784 nan 8.190 nan 0.000 0.434 75 E N 3.573 123.764 120.200 -0.015 0.000 2.529 75 E HA -0.035 4.315 4.350 0.000 0.000 0.259 75 E C 0.307 176.894 176.600 -0.022 0.000 0.966 75 E CA 0.813 57.207 56.400 -0.010 0.000 0.937 75 E CB 0.152 29.854 29.700 0.002 0.000 0.923 75 E HN 0.753 nan 8.360 nan 0.000 0.468 76 D N 1.466 121.854 120.400 -0.019 0.000 2.653 76 D HA -0.176 4.464 4.640 0.000 0.000 0.184 76 D C -0.504 175.780 176.300 -0.027 0.000 0.993 76 D CA 1.003 55.001 54.000 -0.004 0.000 1.027 76 D CB -0.942 39.871 40.800 0.022 0.000 1.089 76 D HN 0.272 nan 8.370 nan 0.000 0.447 77 V N 2.402 122.229 119.914 -0.144 0.000 2.326 77 V HA 0.370 4.490 4.120 0.000 0.000 0.249 77 V C 0.977 176.834 176.094 -0.394 0.000 1.114 77 V CA 0.889 62.933 62.300 -0.428 0.000 1.028 77 V CB 0.627 32.092 31.823 -0.597 0.000 1.170 77 V HN 0.330 nan 8.190 nan 0.000 0.494 78 T N 2.637 117.096 114.554 -0.159 0.000 2.838 78 T HA 0.817 5.167 4.350 0.000 0.000 0.292 78 T C -0.875 173.880 174.700 0.092 0.000 1.113 78 T CA -0.894 61.170 62.100 -0.060 0.000 1.008 78 T CB 1.995 70.855 68.868 -0.012 0.000 1.259 78 T HN 0.185 nan 8.240 nan 0.000 0.520 79 L N 0.443 121.697 121.223 0.051 0.000 2.370 79 L HA 0.592 4.932 4.340 0.000 0.000 0.266 79 L C -0.256 176.642 176.870 0.046 0.000 1.002 79 L CA -0.953 53.934 54.840 0.078 0.000 0.818 79 L CB 2.267 44.360 42.059 0.057 0.000 1.325 79 L HN 0.845 nan 8.230 nan 0.000 0.418 80 E N 3.206 123.433 120.200 0.044 0.000 2.081 80 E HA 0.234 4.584 4.350 0.000 0.000 0.281 80 E C -0.706 175.908 176.600 0.022 0.000 0.986 80 E CA -0.571 55.847 56.400 0.030 0.000 0.796 80 E CB 0.908 30.625 29.700 0.028 0.000 1.085 80 E HN 0.370 nan 8.360 nan 0.000 0.398 81 K N 2.048 122.459 120.400 0.018 0.000 2.188 81 K HA 0.047 4.367 4.320 0.000 0.000 0.246 81 K C 1.194 177.802 176.600 0.013 0.000 1.026 81 K CA 0.089 56.385 56.287 0.015 0.000 0.871 81 K CB 0.440 32.947 32.500 0.013 0.000 1.042 81 K HN 0.507 nan 8.250 nan 0.000 0.509 82 T N 1.300 115.860 114.554 0.011 0.000 2.674 82 T HA -0.180 4.170 4.350 0.000 0.000 0.265 82 T C 1.268 175.972 174.700 0.008 0.000 1.039 82 T CA 2.073 64.178 62.100 0.009 0.000 1.150 82 T CB -0.485 68.387 68.868 0.007 0.000 0.864 82 T HN 0.787 nan 8.240 nan 0.000 0.427 83 D N 0.701 121.106 120.400 0.008 0.000 2.403 83 D HA 0.152 4.792 4.640 0.000 0.000 0.227 83 D C 1.480 177.785 176.300 0.008 0.000 0.995 83 D CA 0.994 54.998 54.000 0.008 0.000 0.928 83 D CB -0.660 40.145 40.800 0.007 0.000 0.887 83 D HN 0.534 nan 8.370 nan 0.000 0.529 84 G N -0.218 108.588 108.800 0.010 0.000 2.254 84 G HA2 -0.333 3.627 3.960 0.000 0.000 0.225 84 G HA3 -0.333 3.627 3.960 0.000 0.000 0.225 84 G C 0.155 175.062 174.900 0.012 0.000 1.003 84 G CA 0.067 45.174 45.100 0.011 0.000 0.622 84 G HN 0.637 nan 8.290 nan 0.000 0.507 85 E N 1.063 121.270 120.200 0.012 0.000 2.438 85 E HA 0.351 4.701 4.350 0.000 0.000 0.261 85 E C -0.147 176.462 176.600 0.016 0.000 1.103 85 E CA 0.241 56.648 56.400 0.013 0.000 0.959 85 E CB 0.283 29.990 29.700 0.012 0.000 0.958 85 E HN 0.405 nan 8.360 nan 0.000 0.447 86 E N 2.344 122.554 120.200 0.016 0.000 2.155 86 E HA 0.321 4.671 4.350 0.000 0.000 0.264 86 E C -1.164 175.445 176.600 0.014 0.000 0.886 86 E CA -0.822 55.589 56.400 0.018 0.000 0.752 86 E CB 1.430 31.142 29.700 0.020 0.000 1.133 86 E HN 0.382 nan 8.360 nan 0.000 0.414 87 V N 1.768 121.687 119.914 0.009 0.000 2.919 87 V HA 0.739 4.859 4.120 0.000 0.000 0.316 87 V C -2.555 173.517 176.094 -0.037 0.000 1.077 87 V CA -2.612 59.688 62.300 0.001 0.000 0.977 87 V CB 1.511 33.337 31.823 0.006 0.000 1.039 87 V HN 0.561 nan 8.190 nan 0.000 0.441 88 P HA 0.239 nan 4.420 nan 0.000 0.271 88 P C -1.042 176.086 177.300 -0.286 0.000 1.216 88 P CA -0.219 62.752 63.100 -0.215 0.000 0.776 88 P CB 0.933 32.456 31.700 -0.295 0.000 0.881 89 R N 4.565 124.860 120.500 -0.341 0.000 2.280 89 R HA 0.414 4.754 4.340 0.000 0.000 0.326 89 R C -2.464 173.627 176.300 -0.348 0.000 1.080 89 R CA -2.754 53.170 56.100 -0.294 0.000 1.002 89 R CB -1.035 29.080 30.300 -0.309 0.000 1.136 89 R HN 0.287 nan 8.270 nan 0.000 0.509 90 P HA -0.071 nan 4.420 nan 0.000 0.266 90 P C -0.867 176.342 177.300 -0.151 0.000 1.180 90 P CA 0.495 63.449 63.100 -0.242 0.000 0.765 90 P CB 0.452 32.080 31.700 -0.120 0.000 0.806 91 L N 1.419 122.580 121.223 -0.103 0.000 2.409 91 L HA 0.440 4.780 4.340 0.000 0.000 0.262 91 L C -0.016 176.841 176.870 -0.023 0.000 0.992 91 L CA -0.921 53.881 54.840 -0.063 0.000 0.817 91 L CB 2.215 44.225 42.059 -0.081 0.000 1.350 91 L HN 0.283 nan 8.230 nan 0.000 0.411 92 D N 0.575 120.969 120.400 -0.010 0.000 2.225 92 D HA 0.087 4.727 4.640 0.000 0.000 0.248 92 D C 1.155 177.456 176.300 0.002 0.000 1.096 92 D CA -0.060 53.940 54.000 -0.001 0.000 0.863 92 D CB 2.113 42.915 40.800 0.003 0.000 1.156 92 D HN 0.753 nan 8.370 nan 0.000 0.450 93 T N 0.550 115.107 114.554 0.004 0.000 2.737 93 T HA -0.254 4.096 4.350 0.000 0.000 0.269 93 T C 1.885 176.589 174.700 0.007 0.000 1.040 93 T CA 1.753 63.857 62.100 0.006 0.000 1.142 93 T CB -0.282 68.591 68.868 0.008 0.000 0.861 93 T HN 0.312 nan 8.240 nan 0.000 0.456 94 S N 2.010 117.714 115.700 0.007 0.000 2.440 94 S HA -0.142 4.328 4.470 0.000 0.000 0.240 94 S C 1.530 176.137 174.600 0.011 0.000 1.014 94 S CA 1.188 59.393 58.200 0.008 0.000 0.980 94 S CB -0.739 62.465 63.200 0.007 0.000 0.775 94 S HN 0.617 nan 8.310 nan 0.000 0.499 95 N N 0.522 119.229 118.700 0.012 0.000 2.251 95 N HA 0.272 5.012 4.740 0.000 0.000 0.217 95 N C -0.751 174.771 175.510 0.019 0.000 1.124 95 N CA 0.078 53.139 53.050 0.018 0.000 0.843 95 N CB 1.090 39.591 38.487 0.023 0.000 1.024 95 N HN 0.205 nan 8.380 nan 0.000 0.501 96 V N 0.306 120.229 119.914 0.014 0.000 3.001 96 V HA 0.466 4.586 4.120 0.000 0.000 0.314 96 V C -0.372 175.730 176.094 0.013 0.000 1.099 96 V CA -0.940 61.368 62.300 0.013 0.000 0.989 96 V CB 3.458 35.285 31.823 0.007 0.000 1.040 96 V HN 0.001 nan 8.190 nan 0.000 0.434 97 R N 2.032 122.541 120.500 0.015 0.000 2.532 97 R HA 0.654 4.994 4.340 0.000 0.000 0.297 97 R C -1.799 174.510 176.300 0.015 0.000 0.984 97 R CA -0.447 55.662 56.100 0.015 0.000 0.884 97 R CB 2.055 32.366 30.300 0.018 0.000 1.182 97 R HN 0.515 nan 8.270 nan 0.000 0.442 98 V N 4.115 124.038 119.914 0.014 0.000 2.470 98 V HA 0.089 4.209 4.120 0.000 0.000 0.276 98 V C 1.442 177.549 176.094 0.022 0.000 1.040 98 V CA 0.216 62.525 62.300 0.014 0.000 1.008 98 V CB 1.138 32.965 31.823 0.007 0.000 0.990 98 V HN 1.006 nan 8.190 nan 0.000 0.477 99 T N -0.737 113.830 114.554 0.022 0.000 3.022 99 T HA 0.163 4.513 4.350 0.000 0.000 0.250 99 T C 0.256 174.976 174.700 0.032 0.000 1.060 99 T CA 0.145 62.261 62.100 0.027 0.000 1.013 99 T CB 0.219 69.100 68.868 0.023 0.000 0.982 99 T HN 0.679 nan 8.240 nan 0.000 0.508 100 D N 0.355 120.771 120.400 0.028 0.000 2.795 100 D HA 0.241 4.882 4.640 0.000 0.000 0.206 100 D C -1.239 175.072 176.300 0.019 0.000 1.278 100 D CA -0.459 53.560 54.000 0.032 0.000 0.839 100 D CB 1.770 42.586 40.800 0.027 0.000 1.700 100 D HN 0.205 nan 8.370 nan 0.000 0.549 101 L N 2.268 123.503 121.223 0.020 0.000 2.334 101 L HA 0.352 4.692 4.340 0.000 0.000 0.277 101 L C 0.589 177.455 176.870 -0.006 0.000 1.075 101 L CA -0.697 54.137 54.840 -0.011 0.000 0.804 101 L CB 1.227 43.255 42.059 -0.052 0.000 1.174 101 L HN 0.334 nan 8.230 nan 0.000 0.438 102 D N 3.868 124.258 120.400 -0.017 0.000 2.428 102 D HA 0.199 4.839 4.640 0.000 0.000 0.221 102 D C 0.070 176.357 176.300 -0.022 0.000 1.123 102 D CA -0.224 53.769 54.000 -0.012 0.000 0.869 102 D CB 1.065 41.858 40.800 -0.012 0.000 1.032 102 D HN 0.439 nan 8.370 nan 0.000 0.506 103 L N 3.425 124.640 121.223 -0.013 0.000 2.848 103 L HA 0.200 4.540 4.340 0.000 0.000 0.240 103 L C 1.510 178.374 176.870 -0.009 0.000 1.232 103 L CA -0.173 54.656 54.840 -0.017 0.000 1.031 103 L CB 0.057 42.114 42.059 -0.004 0.000 1.338 103 L HN 0.288 nan 8.230 nan 0.000 0.509 104 E N 0.325 120.520 120.200 -0.009 0.000 2.463 104 E HA -0.157 4.193 4.350 0.000 0.000 0.201 104 E C 0.169 176.763 176.600 -0.009 0.000 1.045 104 E CA 0.527 56.923 56.400 -0.006 0.000 0.872 104 E CB 0.032 29.728 29.700 -0.006 0.000 0.797 104 E HN 0.368 nan 8.360 nan 0.000 0.538 105 D N 0.146 120.537 120.400 -0.016 0.000 2.303 105 D HA 0.052 4.692 4.640 0.000 0.000 0.236 105 D C 0.462 176.751 176.300 -0.018 0.000 1.068 105 D CA -0.266 53.723 54.000 -0.019 0.000 0.830 105 D CB 1.126 41.910 40.800 -0.026 0.000 1.109 105 D HN -0.134 nan 8.370 nan 0.000 0.496 106 E N 2.409 122.602 120.200 -0.013 0.000 2.058 106 E HA -0.228 4.122 4.350 0.000 0.000 0.194 106 E C 1.358 177.949 176.600 -0.015 0.000 0.997 106 E CA 1.202 57.596 56.400 -0.009 0.000 0.801 106 E CB 0.153 29.849 29.700 -0.006 0.000 0.746 106 E HN 0.509 nan 8.360 nan 0.000 0.450 107 K N 0.587 120.974 120.400 -0.021 0.000 2.057 107 K HA -0.153 4.167 4.320 0.000 0.000 0.207 107 K C 2.313 178.890 176.600 -0.039 0.000 1.049 107 K CA 0.961 57.232 56.287 -0.027 0.000 0.931 107 K CB -0.150 32.333 32.500 -0.029 0.000 0.714 107 K HN 0.014 nan 8.250 nan 0.000 0.440 108 R N 1.541 122.012 120.500 -0.048 0.000 2.070 108 R HA -0.181 4.159 4.340 0.000 0.000 0.233 108 R C 2.273 178.528 176.300 -0.075 0.000 1.137 108 R CA 1.794 57.854 56.100 -0.068 0.000 0.945 108 R CB -0.101 30.155 30.300 -0.073 0.000 0.845 108 R HN 0.234 nan 8.270 nan 0.000 0.430 109 E N -0.153 120.013 120.200 -0.057 0.000 2.085 109 E HA -0.232 4.118 4.350 0.000 0.000 0.194 109 E C 1.751 178.340 176.600 -0.018 0.000 0.994 109 E CA 1.391 57.765 56.400 -0.044 0.000 0.801 109 E CB -0.125 29.573 29.700 -0.004 0.000 0.743 109 E HN 0.466 nan 8.360 nan 0.000 0.453 110 A N 1.298 124.111 122.820 -0.011 0.000 1.851 110 A HA -0.224 4.096 4.320 0.000 0.000 0.216 110 A C 2.217 179.798 177.584 -0.005 0.000 1.195 110 A CA 1.794 53.831 52.037 0.001 0.000 0.622 110 A CB -0.616 18.382 19.000 -0.004 0.000 0.831 110 A HN 0.212 nan 8.150 nan 0.000 0.444 111 R N -1.003 119.482 120.500 -0.026 0.000 2.091 111 R HA -0.072 4.268 4.340 0.000 0.000 0.238 111 R C 2.192 178.469 176.300 -0.037 0.000 1.136 111 R CA 1.440 57.521 56.100 -0.031 0.000 0.959 111 R CB -0.534 29.738 30.300 -0.047 0.000 0.856 111 R HN 0.566 nan 8.270 nan 0.000 0.437 112 L N 0.780 121.955 121.223 -0.080 0.000 2.127 112 L HA -0.202 4.138 4.340 0.000 0.000 0.211 112 L C 1.563 178.432 176.870 -0.001 0.000 1.089 112 L CA 1.553 56.303 54.840 -0.150 0.000 0.757 112 L CB -0.047 41.793 42.059 -0.366 0.000 0.899 112 L HN 0.290 nan 8.230 nan 0.000 0.434 113 E N -1.093 119.152 120.200 0.075 0.000 2.415 113 E HA 0.003 4.353 4.350 0.000 0.000 0.197 113 E C 0.995 177.650 176.600 0.092 0.000 1.007 113 E CA 0.237 56.737 56.400 0.167 0.000 0.890 113 E CB 0.353 30.155 29.700 0.172 0.000 0.891 113 E HN 0.463 nan 8.360 nan 0.000 0.496 114 S N 0.976 116.707 115.700 0.051 0.000 2.606 114 S HA -0.003 4.467 4.470 0.000 0.000 0.257 114 S C 0.938 175.560 174.600 0.037 0.000 1.327 114 S CA -0.178 58.043 58.200 0.034 0.000 0.984 114 S CB 1.088 64.299 63.200 0.018 0.000 0.941 114 S HN 0.316 nan 8.310 nan 0.000 0.576 115 E N -1.100 119.116 120.200 0.027 0.000 2.539 115 E HA 0.150 4.500 4.350 0.000 0.000 0.215 115 E C 0.010 176.620 176.600 0.018 0.000 0.965 115 E CA -0.179 56.236 56.400 0.026 0.000 1.019 115 E CB 0.108 29.821 29.700 0.022 0.000 1.059 115 E HN 0.585 nan 8.360 nan 0.000 0.496 116 D N 0.473 120.882 120.400 0.014 0.000 2.379 116 D HA 0.105 4.745 4.640 0.000 0.000 0.208 116 D C -0.337 175.967 176.300 0.007 0.000 1.065 116 D CA 0.332 54.338 54.000 0.010 0.000 0.848 116 D CB 0.556 41.361 40.800 0.008 0.000 0.949 116 D HN 0.142 nan 8.370 nan 0.000 0.509 117 D N -0.114 120.290 120.400 0.007 0.000 2.581 117 D HA 0.258 4.898 4.640 0.000 0.000 0.232 117 D C -0.782 175.517 176.300 -0.003 0.000 1.143 117 D CA -0.337 53.663 54.000 0.000 0.000 0.881 117 D CB 2.497 43.295 40.800 -0.004 0.000 1.500 117 D HN -0.099 nan 8.370 nan 0.000 0.458 118 S N 0.075 115.769 115.700 -0.010 0.000 2.607 118 S HA 0.945 5.415 4.470 0.000 0.000 0.303 118 S C -0.440 174.138 174.600 -0.036 0.000 1.086 118 S CA -0.721 57.469 58.200 -0.017 0.000 0.995 118 S CB 2.093 65.288 63.200 -0.009 0.000 1.084 118 S HN 0.568 nan 8.310 nan 0.000 0.507 119 A N 0.000 122.788 122.820 -0.053 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 119 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486