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 2wq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLLSASIVSA PVVTSETYVD IPGLYLDVAK AGIRDGKLQV ILNVPTPYAT DATA SEQUENCE GNNFPGIYFA IATNQGVVAD GCFTYSSKVP ESTGRXPFTL VATIDVGSGV DATA SEQUENCE TFVKGQWKSV RGSAXHIDSY ASLSAIWGTA A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.356 177.300 0.094 0.000 1.155 1 P CA 0.000 63.124 63.100 0.039 0.000 0.800 1 P CB 0.000 31.673 31.700 -0.044 0.000 0.726 2 L N 1.450 122.709 121.223 0.059 0.000 2.342 2 L HA 0.531 4.875 4.340 0.007 0.000 0.276 2 L C -1.268 175.628 176.870 0.042 0.000 0.997 2 L CA -0.573 54.302 54.840 0.059 0.000 0.838 2 L CB 0.768 42.857 42.059 0.050 0.000 1.224 2 L HN 0.337 nan 8.230 nan 0.000 0.416 3 L N 4.512 125.761 121.223 0.044 0.000 2.322 3 L HA 0.843 5.187 4.340 0.007 0.000 0.279 3 L C 0.058 176.946 176.870 0.029 0.000 1.036 3 L CA -0.454 54.405 54.840 0.031 0.000 0.807 3 L CB 1.776 43.850 42.059 0.025 0.000 1.226 3 L HN 0.843 nan 8.230 nan 0.000 0.433 4 S N 1.227 116.943 115.700 0.027 0.000 2.547 4 S HA 0.894 5.368 4.470 0.007 0.000 0.270 4 S C -1.159 173.452 174.600 0.019 0.000 1.150 4 S CA -0.704 57.511 58.200 0.026 0.000 0.850 4 S CB 2.226 65.450 63.200 0.039 0.000 1.118 4 S HN 0.864 nan 8.310 nan 0.000 0.461 5 A N 1.275 124.097 122.820 0.004 0.000 2.488 5 A HA 0.922 5.246 4.320 0.007 0.000 0.298 5 A C -0.335 177.208 177.584 -0.068 0.000 1.044 5 A CA -0.320 51.709 52.037 -0.013 0.000 0.693 5 A CB 1.469 20.474 19.000 0.008 0.000 1.272 5 A HN 2.072 nan 8.150 nan 0.000 0.402 6 S N 1.247 116.875 115.700 -0.119 0.000 2.595 6 S HA 0.899 5.373 4.470 0.007 0.000 0.281 6 S C -0.450 173.991 174.600 -0.266 0.000 1.117 6 S CA -0.395 57.631 58.200 -0.290 0.000 0.873 6 S CB 1.361 64.264 63.200 -0.495 0.000 1.108 6 S HN 1.760 nan 8.310 nan 0.000 0.477 7 I N -1.386 118.974 120.570 -0.350 0.000 3.074 7 I HA 0.760 4.934 4.170 0.007 0.000 0.310 7 I C -0.051 175.933 176.117 -0.221 0.000 1.153 7 I CA -1.422 59.749 61.300 -0.215 0.000 0.993 7 I CB 2.253 40.166 38.000 -0.145 0.000 1.237 7 I HN 0.617 nan 8.210 nan 0.000 0.443 8 V N -0.918 118.946 119.914 -0.084 0.000 3.346 8 V HA 0.498 4.622 4.120 0.007 0.000 0.309 8 V C 0.198 176.313 176.094 0.035 0.000 1.457 8 V CA 0.212 62.513 62.300 0.001 0.000 1.069 8 V CB -0.290 31.567 31.823 0.056 0.000 0.944 8 V HN 0.864 nan 8.190 nan 0.000 0.449 9 S N -0.474 115.235 115.700 0.015 0.000 2.597 9 S HA 0.846 5.320 4.470 0.007 0.000 0.274 9 S C -1.183 173.433 174.600 0.026 0.000 1.132 9 S CA 0.279 58.508 58.200 0.047 0.000 0.835 9 S CB 1.657 64.890 63.200 0.056 0.000 1.092 9 S HN 1.651 nan 8.310 nan 0.000 0.457 10 A N 2.731 125.590 122.820 0.064 0.000 2.572 10 A HA 0.892 5.216 4.320 0.007 0.000 0.295 10 A C -3.160 174.495 177.584 0.118 0.000 1.072 10 A CA -1.432 50.646 52.037 0.067 0.000 0.691 10 A CB 0.889 19.904 19.000 0.025 0.000 1.291 10 A HN 0.543 nan 8.150 nan 0.000 0.404 11 P HA 0.287 nan 4.420 nan 0.000 0.268 11 P C -0.407 176.952 177.300 0.099 0.000 1.205 11 P CA -0.130 63.021 63.100 0.085 0.000 0.771 11 P CB 0.500 32.238 31.700 0.065 0.000 0.858 12 V N 4.026 123.929 119.914 -0.019 0.000 2.572 12 V HA 0.154 4.278 4.120 0.007 0.000 0.291 12 V C 0.522 176.507 176.094 -0.183 0.000 1.039 12 V CA 0.318 62.499 62.300 -0.199 0.000 1.055 12 V CB 0.874 32.496 31.823 -0.334 0.000 0.969 12 V HN 0.259 nan 8.190 nan 0.000 0.482 13 V N 3.811 123.547 119.914 -0.296 0.000 2.925 13 V HA 0.548 4.672 4.120 0.007 0.000 0.311 13 V C -0.169 175.700 176.094 -0.374 0.000 1.104 13 V CA -0.530 61.615 62.300 -0.258 0.000 0.954 13 V CB 2.833 34.560 31.823 -0.160 0.000 1.022 13 V HN 0.890 nan 8.190 nan 0.000 0.427 14 T N 2.450 116.849 114.554 -0.260 0.000 2.824 14 T HA 0.689 5.043 4.350 0.007 0.000 0.282 14 T C -0.686 173.893 174.700 -0.202 0.000 0.993 14 T CA -0.516 61.434 62.100 -0.249 0.000 0.967 14 T CB 1.454 70.219 68.868 -0.171 0.000 0.960 14 T HN 0.702 nan 8.240 nan 0.000 0.441 15 S N 1.465 117.033 115.700 -0.220 0.000 2.562 15 S HA 0.253 4.727 4.470 0.007 0.000 0.274 15 S C 0.473 174.969 174.600 -0.174 0.000 1.160 15 S CA -0.651 57.449 58.200 -0.166 0.000 0.933 15 S CB 1.399 64.513 63.200 -0.142 0.000 1.100 15 S HN 0.734 nan 8.310 nan 0.000 0.468 16 E N 1.381 121.498 120.200 -0.139 0.000 2.208 16 E HA 0.007 4.361 4.350 0.007 0.000 0.193 16 E C 0.637 177.116 176.600 -0.201 0.000 0.988 16 E CA 0.974 57.285 56.400 -0.149 0.000 0.828 16 E CB 0.165 29.801 29.700 -0.106 0.000 0.763 16 E HN 0.765 nan 8.360 nan 0.000 0.478 17 T N -2.152 112.299 114.554 -0.171 0.000 2.932 17 T HA 0.307 4.661 4.350 0.007 0.000 0.289 17 T C -0.338 174.279 174.700 -0.138 0.000 1.039 17 T CA -0.897 61.099 62.100 -0.172 0.000 1.024 17 T CB 0.877 69.707 68.868 -0.065 0.000 1.090 17 T HN -0.139 nan 8.240 nan 0.000 0.496 18 Y N 1.440 121.731 120.300 -0.015 0.000 2.721 18 Y HA 0.352 4.904 4.550 0.004 0.000 0.329 18 Y C 0.863 176.805 175.900 0.071 0.000 1.211 18 Y CA -0.110 58.014 58.100 0.040 0.000 1.512 18 Y CB -0.126 38.361 38.460 0.045 0.000 1.249 18 Y HN 0.649 nan 8.280 nan 0.000 0.549 19 V N 0.397 120.501 119.914 0.317 0.000 2.823 19 V HA 0.532 4.655 4.120 0.007 0.000 0.312 19 V C -0.505 175.755 176.094 0.277 0.000 1.072 19 V CA -1.473 60.977 62.300 0.249 0.000 0.937 19 V CB 2.006 33.944 31.823 0.190 0.000 1.013 19 V HN 0.478 nan 8.190 nan 0.000 0.430 20 D N 2.517 123.011 120.400 0.157 0.000 2.455 20 D HA 0.311 4.955 4.640 0.007 0.000 0.241 20 D C 0.096 176.408 176.300 0.021 0.000 1.138 20 D CA 0.529 54.576 54.000 0.079 0.000 0.877 20 D CB 0.945 41.763 40.800 0.029 0.000 1.187 20 D HN 0.595 nan 8.370 nan 0.000 0.451 21 I N 4.579 125.066 120.570 -0.138 0.000 2.308 21 I HA 0.114 4.288 4.170 0.007 0.000 0.293 21 I C -1.913 174.110 176.117 -0.156 0.000 1.078 21 I CA -1.801 59.305 61.300 -0.322 0.000 1.292 21 I CB 0.535 38.183 38.000 -0.586 0.000 1.423 21 I HN 0.017 nan 8.210 nan 0.000 0.493 22 P HA 0.056 nan 4.420 nan 0.000 0.264 22 P C 0.903 178.156 177.300 -0.080 0.000 1.193 22 P CA 0.543 63.600 63.100 -0.072 0.000 0.763 22 P CB 0.870 32.543 31.700 -0.045 0.000 0.810 23 G N 2.494 111.255 108.800 -0.065 0.000 2.241 23 G HA2 -0.229 3.735 3.960 0.007 0.000 0.244 23 G HA3 -0.229 3.735 3.960 0.007 0.000 0.244 23 G C 0.039 174.926 174.900 -0.021 0.000 0.998 23 G CA -0.266 44.805 45.100 -0.048 0.000 0.621 23 G HN 0.501 nan 8.290 nan 0.000 0.519 24 L N 0.771 121.979 121.223 -0.024 0.000 2.449 24 L HA 0.616 4.960 4.340 0.007 0.000 0.255 24 L C -0.295 176.623 176.870 0.080 0.000 1.167 24 L CA -0.750 54.085 54.840 -0.009 0.000 1.090 24 L CB 0.196 42.216 42.059 -0.064 0.000 1.385 24 L HN 0.284 nan 8.230 nan 0.000 0.411 25 Y N 2.502 122.770 120.300 -0.054 0.000 2.401 25 Y HA 0.539 5.093 4.550 0.007 0.000 0.330 25 Y C -1.387 174.508 175.900 -0.008 0.000 1.071 25 Y CA -0.795 57.279 58.100 -0.042 0.000 1.049 25 Y CB 1.482 39.885 38.460 -0.095 0.000 1.239 25 Y HN 0.171 nan 8.280 nan 0.000 0.437 26 L N 5.700 126.722 121.223 -0.334 0.000 2.325 26 L HA 0.361 4.705 4.340 0.007 0.000 0.281 26 L C -0.818 175.857 176.870 -0.325 0.000 1.004 26 L CA -0.858 53.865 54.840 -0.195 0.000 0.823 26 L CB 1.551 43.553 42.059 -0.096 0.000 1.236 26 L HN 0.598 nan 8.230 nan 0.000 0.415 27 D N 2.829 123.172 120.400 -0.094 0.000 2.483 27 D HA 0.123 4.767 4.640 0.007 0.000 0.220 27 D C 0.878 177.188 176.300 0.018 0.000 1.173 27 D CA -0.137 53.873 54.000 0.016 0.000 0.964 27 D CB 1.362 42.269 40.800 0.179 0.000 1.046 27 D HN 0.234 nan 8.370 nan 0.000 0.517 28 V N 3.561 123.475 119.914 -0.001 0.000 2.427 28 V HA -0.208 3.916 4.120 0.007 0.000 0.248 28 V C 2.479 178.583 176.094 0.016 0.000 1.051 28 V CA 1.891 64.193 62.300 0.004 0.000 1.048 28 V CB -0.582 31.237 31.823 -0.007 0.000 0.666 28 V HN 0.601 nan 8.190 nan 0.000 0.456 29 A N -0.004 122.839 122.820 0.038 0.000 1.877 29 A HA -0.278 4.046 4.320 0.007 0.000 0.216 29 A C 2.334 179.936 177.584 0.029 0.000 1.186 29 A CA 2.270 54.329 52.037 0.036 0.000 0.620 29 A CB -0.485 18.552 19.000 0.061 0.000 0.822 29 A HN 0.510 nan 8.150 nan 0.000 0.443 30 K N -0.394 120.032 120.400 0.044 0.000 2.148 30 K HA 0.005 4.329 4.320 0.007 0.000 0.204 30 K C 1.955 178.562 176.600 0.011 0.000 1.050 30 K CA 1.008 57.315 56.287 0.033 0.000 0.942 30 K CB -0.281 32.249 32.500 0.050 0.000 0.724 30 K HN 0.373 nan 8.250 nan 0.000 0.446 31 A N 0.589 123.412 122.820 0.005 0.000 2.125 31 A HA 0.046 4.369 4.320 0.007 0.000 0.219 31 A C 1.332 178.890 177.584 -0.044 0.000 1.156 31 A CA 1.118 53.144 52.037 -0.017 0.000 0.671 31 A CB -0.822 18.167 19.000 -0.017 0.000 0.794 31 A HN 0.529 nan 8.150 nan 0.000 0.459 32 G N -0.447 108.331 108.800 -0.037 0.000 2.314 32 G HA2 -0.199 3.764 3.960 0.007 0.000 0.292 32 G HA3 -0.199 3.764 3.960 0.007 0.000 0.292 32 G C -0.046 174.795 174.900 -0.100 0.000 1.059 32 G CA 0.134 45.201 45.100 -0.055 0.000 0.982 32 G HN 0.376 nan 8.290 nan 0.000 0.505 33 I N 0.410 120.925 120.570 -0.091 0.000 2.587 33 I HA 0.107 4.281 4.170 0.007 0.000 0.284 33 I C 1.567 177.590 176.117 -0.158 0.000 1.134 33 I CA -0.005 61.200 61.300 -0.159 0.000 1.410 33 I CB 0.255 38.227 38.000 -0.047 0.000 1.392 33 I HN 0.278 nan 8.210 nan 0.000 0.545 34 R N 3.820 124.125 120.500 -0.325 0.000 2.817 34 R HA -0.047 4.297 4.340 0.007 0.000 0.264 34 R C -0.114 176.242 176.300 0.092 0.000 1.009 34 R CA -0.039 55.945 56.100 -0.193 0.000 1.133 34 R CB 0.231 30.304 30.300 -0.377 0.000 1.013 34 R HN 0.471 nan 8.270 nan 0.000 0.453 35 D N 0.131 120.627 120.400 0.161 0.000 2.423 35 D HA 0.302 4.946 4.640 0.007 0.000 0.238 35 D C 0.770 177.323 176.300 0.421 0.000 1.142 35 D CA 1.285 55.421 54.000 0.226 0.000 0.884 35 D CB 1.173 42.051 40.800 0.130 0.000 1.199 35 D HN 0.622 nan 8.370 nan 0.000 0.438 36 G N 0.732 109.697 108.800 0.274 0.000 2.470 36 G HA2 0.100 4.064 3.960 0.007 0.000 0.145 36 G HA3 0.100 4.064 3.960 0.007 0.000 0.145 36 G C -1.325 173.549 174.900 -0.042 0.000 1.223 36 G CA -0.698 44.449 45.100 0.078 0.000 1.058 36 G HN 0.354 nan 8.290 nan 0.000 0.469 37 K N -0.293 119.942 120.400 -0.276 0.000 2.435 37 K HA 0.725 5.048 4.320 0.007 0.000 0.251 37 K C -1.326 175.172 176.600 -0.170 0.000 0.954 37 K CA -0.635 55.540 56.287 -0.186 0.000 0.820 37 K CB 2.498 34.867 32.500 -0.217 0.000 1.292 37 K HN 0.431 nan 8.250 nan 0.000 0.436 38 L N 1.742 122.935 121.223 -0.050 0.000 2.349 38 L HA 0.340 4.684 4.340 0.007 0.000 0.278 38 L C -0.135 176.718 176.870 -0.028 0.000 0.996 38 L CA -0.683 54.156 54.840 -0.002 0.000 0.825 38 L CB 2.126 44.216 42.059 0.052 0.000 1.243 38 L HN 0.494 nan 8.230 nan 0.000 0.412 39 Q N 2.983 122.764 119.800 -0.031 0.000 2.314 39 Q HA 0.427 4.771 4.340 0.007 0.000 0.257 39 Q C -1.355 174.640 176.000 -0.007 0.000 0.975 39 Q CA -0.445 55.342 55.803 -0.027 0.000 0.933 39 Q CB 1.316 30.033 28.738 -0.035 0.000 1.195 39 Q HN 0.448 nan 8.270 nan 0.000 0.426 40 V N 6.384 126.293 119.914 -0.007 0.000 2.435 40 V HA 0.461 4.585 4.120 0.007 0.000 0.290 40 V C -0.125 175.968 176.094 -0.001 0.000 1.030 40 V CA -0.615 61.685 62.300 0.000 0.000 0.881 40 V CB 1.594 33.417 31.823 0.000 0.000 0.983 40 V HN 0.727 nan 8.190 nan 0.000 0.445 41 I N 5.488 126.059 120.570 0.002 0.000 2.418 41 I HA 0.388 4.562 4.170 0.007 0.000 0.287 41 I C -0.889 175.231 176.117 0.006 0.000 1.008 41 I CA -0.698 60.601 61.300 -0.002 0.000 1.104 41 I CB 1.864 39.860 38.000 -0.006 0.000 1.264 41 I HN 0.403 nan 8.210 nan 0.000 0.438 42 L N 7.923 129.154 121.223 0.013 0.000 2.265 42 L HA 0.448 4.792 4.340 0.007 0.000 0.289 42 L C -0.480 176.395 176.870 0.008 0.000 1.033 42 L CA 0.208 55.064 54.840 0.027 0.000 0.814 42 L CB 0.732 42.839 42.059 0.081 0.000 1.203 42 L HN 0.602 nan 8.230 nan 0.000 0.423 43 N N 4.749 123.448 118.700 -0.002 0.000 2.442 43 N HA 0.382 5.126 4.740 0.007 0.000 0.274 43 N C -1.790 173.716 175.510 -0.007 0.000 1.002 43 N CA -0.411 52.636 53.050 -0.006 0.000 0.910 43 N CB 1.817 40.316 38.487 0.021 0.000 1.244 43 N HN 0.440 nan 8.380 nan 0.000 0.492 44 V N 6.446 126.342 119.914 -0.030 0.000 2.266 44 V HA 0.318 4.442 4.120 0.007 0.000 0.266 44 V C -1.533 174.580 176.094 0.031 0.000 1.036 44 V CA -1.116 61.159 62.300 -0.042 0.000 0.828 44 V CB 1.183 32.858 31.823 -0.246 0.000 1.081 44 V HN 0.645 nan 8.190 nan 0.000 0.449 45 P HA 0.042 nan 4.420 nan 0.000 0.231 45 P C 0.616 177.956 177.300 0.066 0.000 1.168 45 P CA 0.721 63.856 63.100 0.058 0.000 0.779 45 P CB 0.434 32.174 31.700 0.066 0.000 0.844 46 T N 0.226 114.845 114.554 0.107 0.000 3.633 46 T HA 0.249 4.603 4.350 0.007 0.000 0.278 46 T C -2.595 172.235 174.700 0.216 0.000 0.991 46 T CA -1.059 61.119 62.100 0.130 0.000 1.036 46 T CB 0.596 69.543 68.868 0.132 0.000 1.148 46 T HN 0.180 nan 8.240 nan 0.000 0.501 47 P HA 0.461 nan 4.420 nan 0.000 0.276 47 P C -1.122 176.425 177.300 0.412 0.000 1.252 47 P CA -0.449 62.884 63.100 0.389 0.000 0.802 47 P CB 0.908 32.961 31.700 0.589 0.000 1.035 48 Y N -2.302 118.225 120.300 0.378 0.000 2.625 48 Y HA 0.807 5.360 4.550 0.005 0.000 0.338 48 Y C -1.671 174.545 175.900 0.526 0.000 1.123 48 Y CA -1.613 56.733 58.100 0.410 0.000 1.046 48 Y CB 0.818 39.416 38.460 0.230 0.000 1.299 48 Y HN 0.572 nan 8.280 nan 0.000 0.464 49 A N 1.347 124.575 122.820 0.681 0.000 2.365 49 A HA 0.817 5.141 4.320 0.007 0.000 0.318 49 A C -0.698 177.143 177.584 0.428 0.000 1.091 49 A CA -0.391 51.898 52.037 0.421 0.000 0.763 49 A CB 1.135 20.281 19.000 0.243 0.000 1.248 49 A HN 1.100 nan 8.150 nan 0.000 0.442 50 T N -0.791 113.926 114.554 0.271 0.000 2.841 50 T HA 0.879 5.233 4.350 0.007 0.000 0.283 50 T C 0.026 174.793 174.700 0.112 0.000 1.000 50 T CA -0.077 62.142 62.100 0.198 0.000 0.977 50 T CB 1.657 70.654 68.868 0.216 0.000 0.979 50 T HN 2.185 nan 8.240 nan 0.000 0.446 51 G N 1.127 109.970 108.800 0.071 0.000 2.320 51 G HA2 0.380 4.344 3.960 0.007 0.000 0.296 51 G HA3 0.380 4.344 3.960 0.007 0.000 0.296 51 G C -0.944 173.956 174.900 0.000 0.000 1.306 51 G CA -0.791 44.327 45.100 0.030 0.000 0.836 51 G HN 0.531 nan 8.290 nan 0.000 0.517 52 N N -0.052 118.638 118.700 -0.016 0.000 2.170 52 N HA 0.160 4.904 4.740 0.007 0.000 0.222 52 N C -0.160 175.304 175.510 -0.076 0.000 1.218 52 N CA -0.040 52.980 53.050 -0.051 0.000 0.889 52 N CB 0.985 39.449 38.487 -0.038 0.000 1.083 52 N HN 0.399 nan 8.380 nan 0.000 0.520 53 N N 0.294 118.971 118.700 -0.038 0.000 2.722 53 N HA 0.176 4.920 4.740 0.007 0.000 0.242 53 N C -1.337 174.266 175.510 0.154 0.000 1.398 53 N CA -0.374 52.680 53.050 0.006 0.000 0.755 53 N CB -0.451 38.087 38.487 0.084 0.000 1.268 53 N HN -0.053 nan 8.380 nan 0.000 0.522 54 F N -0.958 119.024 119.950 0.053 0.000 2.572 54 F HA -0.201 4.332 4.527 0.009 0.000 0.282 54 F C -1.991 173.863 175.800 0.089 0.000 1.047 54 F CA -0.207 57.844 58.000 0.085 0.000 1.022 54 F CB -1.371 37.660 39.000 0.051 0.000 1.226 54 F HN 0.298 nan 8.300 nan 0.000 0.827 55 P HA 0.547 nan 4.420 nan 0.000 0.272 55 P C 0.628 177.964 177.300 0.060 0.000 1.240 55 P CA 0.278 63.499 63.100 0.203 0.000 0.791 55 P CB 1.252 33.139 31.700 0.312 0.000 0.978 56 G N -0.403 108.271 108.800 -0.210 0.000 2.342 56 G HA2 0.562 4.526 3.960 0.007 0.000 0.297 56 G HA3 0.562 4.526 3.960 0.007 0.000 0.297 56 G C -2.098 172.315 174.900 -0.811 0.000 1.313 56 G CA -0.567 44.110 45.100 -0.706 0.000 0.830 56 G HN 0.388 nan 8.290 nan 0.000 0.506 57 I N 0.016 119.852 120.570 -1.224 0.000 2.569 57 I HA 0.352 4.526 4.170 0.007 0.000 0.290 57 I C -1.245 174.353 176.117 -0.865 0.000 1.088 57 I CA -0.792 59.947 61.300 -0.934 0.000 1.047 57 I CB 2.344 39.817 38.000 -0.878 0.000 1.237 57 I HN 0.433 nan 8.210 nan 0.000 0.421 58 Y N 4.898 124.882 120.300 -0.528 0.000 2.308 58 Y HA 0.504 5.057 4.550 0.004 0.000 0.329 58 Y C -0.389 175.331 175.900 -0.300 0.000 1.111 58 Y CA -0.048 57.886 58.100 -0.277 0.000 1.179 58 Y CB 0.902 39.289 38.460 -0.122 0.000 1.201 58 Y HN 0.271 nan 8.280 nan 0.000 0.483 59 F N 1.227 121.252 119.950 0.126 0.000 2.546 59 F HA 0.804 5.334 4.527 0.004 0.000 0.320 59 F C -0.068 175.839 175.800 0.178 0.000 1.076 59 F CA -0.943 57.124 58.000 0.111 0.000 0.928 59 F CB 1.852 40.676 39.000 -0.292 0.000 1.189 59 F HN 0.489 nan 8.300 nan 0.000 0.465 60 A N 2.559 125.497 122.820 0.197 0.000 2.498 60 A HA 0.844 5.168 4.320 0.007 0.000 0.298 60 A C -1.293 176.293 177.584 0.004 0.000 1.075 60 A CA -0.659 51.342 52.037 -0.060 0.000 0.714 60 A CB 1.188 19.772 19.000 -0.694 0.000 1.299 60 A HN 0.700 nan 8.150 nan 0.000 0.407 61 I N 1.425 122.001 120.570 0.010 0.000 2.336 61 I HA 0.568 4.742 4.170 0.007 0.000 0.292 61 I C 0.465 176.564 176.117 -0.030 0.000 0.991 61 I CA -0.028 61.279 61.300 0.011 0.000 1.227 61 I CB 1.709 39.727 38.000 0.029 0.000 1.366 61 I HN 0.752 nan 8.210 nan 0.000 0.466 62 A N 4.423 127.239 122.820 -0.006 0.000 2.435 62 A HA 0.829 5.152 4.320 0.007 0.000 0.304 62 A C -0.178 177.426 177.584 0.032 0.000 1.064 62 A CA -0.506 51.533 52.037 0.002 0.000 0.727 62 A CB 1.613 20.627 19.000 0.024 0.000 1.284 62 A HN 0.681 nan 8.150 nan 0.000 0.415 63 T N -1.059 113.454 114.554 -0.068 0.000 2.870 63 T HA 0.316 4.670 4.350 0.007 0.000 0.277 63 T C 1.077 175.489 174.700 -0.480 0.000 1.000 63 T CA -0.125 61.804 62.100 -0.284 0.000 0.982 63 T CB 0.670 69.373 68.868 -0.276 0.000 1.249 63 T HN 0.686 nan 8.240 nan 0.000 0.589 64 N N 0.200 118.227 118.700 -1.122 0.000 2.430 64 N HA -0.187 4.557 4.740 0.007 0.000 0.186 64 N C 1.255 176.615 175.510 -0.250 0.000 1.032 64 N CA 1.032 53.630 53.050 -0.752 0.000 0.893 64 N CB -0.412 37.622 38.487 -0.755 0.000 0.957 64 N HN 0.738 nan 8.380 nan 0.000 0.442 65 Q N -0.088 119.580 119.800 -0.221 0.000 2.360 65 Q HA 0.309 4.653 4.340 0.007 0.000 0.202 65 Q C 0.552 176.514 176.000 -0.063 0.000 0.915 65 Q CA 0.255 55.991 55.803 -0.111 0.000 0.943 65 Q CB 0.600 29.276 28.738 -0.104 0.000 1.064 65 Q HN 0.532 nan 8.270 nan 0.000 0.511 66 G N -0.111 108.655 108.800 -0.057 0.000 2.343 66 G HA2 -0.129 3.835 3.960 0.007 0.000 0.465 66 G HA3 -0.129 3.835 3.960 0.007 0.000 0.465 66 G C -1.110 173.770 174.900 -0.033 0.000 1.282 66 G CA -1.058 44.030 45.100 -0.021 0.000 0.996 66 G HN -0.054 nan 8.290 nan 0.000 0.521 67 V N 0.516 120.409 119.914 -0.034 0.000 2.521 67 V HA 0.276 4.400 4.120 0.007 0.000 0.286 67 V C 1.540 177.608 176.094 -0.042 0.000 1.034 67 V CA 0.496 62.755 62.300 -0.069 0.000 1.045 67 V CB 1.204 32.962 31.823 -0.108 0.000 0.974 67 V HN 0.860 nan 8.190 nan 0.000 0.480 68 V N 3.823 123.714 119.914 -0.039 0.000 3.263 68 V HA 0.474 4.598 4.120 0.007 0.000 0.248 68 V C 0.663 176.756 176.094 -0.003 0.000 1.145 68 V CA 1.131 63.417 62.300 -0.022 0.000 1.107 68 V CB 0.330 32.138 31.823 -0.025 0.000 0.797 68 V HN 0.966 nan 8.190 nan 0.000 0.467 69 A N 0.840 123.663 122.820 0.005 0.000 2.594 69 A HA 0.666 4.990 4.320 0.007 0.000 0.296 69 A C -2.032 175.596 177.584 0.073 0.000 1.061 69 A CA -0.279 51.785 52.037 0.044 0.000 0.689 69 A CB 1.661 20.691 19.000 0.050 0.000 1.280 69 A HN 0.277 nan 8.150 nan 0.000 0.406 70 D N -0.080 120.404 120.400 0.140 0.000 2.615 70 D HA 0.802 5.446 4.640 0.007 0.000 0.267 70 D C -0.101 176.406 176.300 0.344 0.000 1.236 70 D CA 0.195 54.339 54.000 0.240 0.000 0.839 70 D CB 1.233 42.160 40.800 0.212 0.000 1.380 70 D HN 1.574 nan 8.370 nan 0.000 0.433 71 G N -1.713 107.385 108.800 0.497 0.000 2.489 71 G HA2 0.641 4.604 3.960 0.007 0.000 0.305 71 G HA3 0.641 4.604 3.960 0.007 0.000 0.305 71 G C -1.138 174.067 174.900 0.507 0.000 1.311 71 G CA -0.205 45.212 45.100 0.528 0.000 0.813 71 G HN 1.493 nan 8.290 nan 0.000 0.480 72 C N -1.619 117.930 119.300 0.416 0.000 3.288 72 C HA 0.914 5.378 4.460 0.007 0.000 0.318 72 C C -1.006 174.138 174.990 0.257 0.000 1.356 72 C CA -1.355 57.709 59.018 0.077 0.000 1.359 72 C CB 0.636 28.089 27.740 -0.478 0.000 1.688 72 C HN 1.557 nan 8.230 nan 0.000 0.467 73 F N 1.123 121.125 119.950 0.087 0.000 2.492 73 F HA 0.892 5.421 4.527 0.002 0.000 0.327 73 F C -0.024 175.687 175.800 -0.147 0.000 1.079 73 F CA -0.436 57.585 58.000 0.035 0.000 0.967 73 F CB 1.580 40.631 39.000 0.084 0.000 1.169 73 F HN 1.016 nan 8.300 nan 0.000 0.472 74 T N -0.295 114.261 114.554 0.005 0.000 2.903 74 T HA 0.538 4.892 4.350 0.007 0.000 0.299 74 T C -1.155 173.570 174.700 0.042 0.000 1.093 74 T CA -0.731 61.310 62.100 -0.098 0.000 1.002 74 T CB 1.048 69.870 68.868 -0.076 0.000 1.127 74 T HN 0.581 nan 8.240 nan 0.000 0.488 75 Y N 0.674 121.130 120.300 0.260 0.000 2.299 75 Y HA 0.425 4.981 4.550 0.009 0.000 0.335 75 Y C 1.833 177.881 175.900 0.247 0.000 1.287 75 Y CA -0.533 57.709 58.100 0.236 0.000 1.424 75 Y CB 0.793 39.369 38.460 0.195 0.000 1.326 75 Y HN 0.745 nan 8.280 nan 0.000 0.567 76 S N -0.208 115.731 115.700 0.398 0.000 2.572 76 S HA 0.110 4.584 4.470 0.007 0.000 0.228 76 S C -0.225 174.589 174.600 0.357 0.000 0.963 76 S CA -0.096 58.297 58.200 0.320 0.000 0.939 76 S CB -0.343 62.981 63.200 0.208 0.000 0.804 76 S HN 0.601 nan 8.310 nan 0.000 0.480 77 S N 0.043 115.926 115.700 0.305 0.000 2.570 77 S HA 0.529 5.003 4.470 0.007 0.000 0.286 77 S C 0.348 174.745 174.600 -0.339 0.000 1.099 77 S CA -0.902 57.351 58.200 0.088 0.000 0.913 77 S CB 2.130 65.332 63.200 0.002 0.000 1.085 77 S HN 0.089 nan 8.310 nan 0.000 0.480 78 K N 0.769 120.638 120.400 -0.884 0.000 2.026 78 K HA 0.032 4.356 4.320 0.007 0.000 0.208 78 K C -0.203 176.047 176.600 -0.584 0.000 1.048 78 K CA 1.422 56.850 56.287 -1.432 0.000 0.929 78 K CB -0.137 31.751 32.500 -1.020 0.000 0.713 78 K HN 0.581 nan 8.250 nan 0.000 0.439 79 V N 3.338 123.047 119.914 -0.341 0.000 2.327 79 V HA 0.252 4.376 4.120 0.007 0.000 0.272 79 V C -2.516 173.470 176.094 -0.180 0.000 1.019 79 V CA -1.840 60.335 62.300 -0.208 0.000 0.814 79 V CB 0.993 32.723 31.823 -0.155 0.000 1.040 79 V HN 0.170 nan 8.190 nan 0.000 0.440 80 P HA 0.028 nan 4.420 nan 0.000 0.265 80 P C 1.053 178.246 177.300 -0.180 0.000 1.187 80 P CA 0.323 63.287 63.100 -0.227 0.000 0.766 80 P CB 0.958 32.385 31.700 -0.456 0.000 0.820 81 E N 1.739 121.858 120.200 -0.136 0.000 2.085 81 E HA -0.153 4.201 4.350 0.007 0.000 0.194 81 E C 0.202 176.730 176.600 -0.121 0.000 0.994 81 E CA 1.044 57.381 56.400 -0.106 0.000 0.801 81 E CB 0.153 29.807 29.700 -0.077 0.000 0.743 81 E HN 0.384 nan 8.360 nan 0.000 0.453 82 S N -0.742 114.867 115.700 -0.152 0.000 2.549 82 S HA 0.240 4.713 4.470 0.007 0.000 0.280 82 S C -0.767 173.677 174.600 -0.261 0.000 1.109 82 S CA -0.529 57.567 58.200 -0.173 0.000 0.905 82 S CB 1.768 64.885 63.200 -0.139 0.000 1.081 82 S HN 0.198 nan 8.310 nan 0.000 0.477 83 T N 2.153 116.541 114.554 -0.277 0.000 2.863 83 T HA 0.577 4.931 4.350 0.007 0.000 0.299 83 T C 0.758 175.369 174.700 -0.147 0.000 0.973 83 T CA -0.346 61.541 62.100 -0.355 0.000 0.994 83 T CB 0.015 68.823 68.868 -0.100 0.000 0.961 83 T HN 0.766 nan 8.240 nan 0.000 0.552 84 G N 3.421 112.193 108.800 -0.048 0.000 2.634 84 G HA2 0.460 4.424 3.960 0.007 0.000 0.255 84 G HA3 0.460 4.424 3.960 0.007 0.000 0.255 84 G C 0.307 175.313 174.900 0.177 0.000 1.205 84 G CA -0.961 44.176 45.100 0.062 0.000 0.884 84 G HN 0.629 nan 8.290 nan 0.000 0.549 88 F N 1.085 120.977 119.950 -0.097 0.000 2.561 88 F HA 0.714 5.248 4.527 0.010 0.000 0.313 88 F C -1.034 174.681 175.800 -0.141 0.000 1.126 88 F CA 0.140 58.084 58.000 -0.094 0.000 0.918 88 F CB 2.251 41.163 39.000 -0.146 0.000 1.199 88 F HN 0.244 nan 8.300 nan 0.000 0.444 89 T N 6.693 120.802 114.554 -0.742 0.000 2.893 89 T HA 0.663 5.017 4.350 0.007 0.000 0.293 89 T C -1.956 172.341 174.700 -0.671 0.000 1.027 89 T CA -0.558 61.249 62.100 -0.489 0.000 0.988 89 T CB 1.810 70.529 68.868 -0.248 0.000 1.043 89 T HN 0.554 nan 8.240 nan 0.000 0.461 90 L N 3.327 124.372 121.223 -0.297 0.000 2.436 90 L HA 0.801 5.145 4.340 0.007 0.000 0.268 90 L C -1.567 175.275 176.870 -0.047 0.000 0.974 90 L CA -0.592 54.168 54.840 -0.133 0.000 0.826 90 L CB 1.882 44.015 42.059 0.123 0.000 1.291 90 L HN 0.505 nan 8.230 nan 0.000 0.406 91 V N 3.997 123.886 119.914 -0.042 0.000 2.531 91 V HA 0.993 5.117 4.120 0.007 0.000 0.301 91 V C -0.240 175.847 176.094 -0.012 0.000 1.034 91 V CA -0.166 62.118 62.300 -0.027 0.000 0.865 91 V CB 1.252 33.051 31.823 -0.040 0.000 0.995 91 V HN 1.005 nan 8.190 nan 0.000 0.424 92 A N 3.025 125.840 122.820 -0.008 0.000 2.572 92 A HA 0.892 5.216 4.320 0.007 0.000 0.295 92 A C -0.540 177.034 177.584 -0.017 0.000 1.072 92 A CA -0.592 51.440 52.037 -0.008 0.000 0.691 92 A CB 2.173 21.174 19.000 0.002 0.000 1.291 92 A HN 0.629 nan 8.150 nan 0.000 0.404 93 T N 2.264 116.804 114.554 -0.024 0.000 2.792 93 T HA 0.621 4.974 4.350 0.007 0.000 0.280 93 T C -0.045 174.634 174.700 -0.034 0.000 0.990 93 T CA -0.106 61.973 62.100 -0.034 0.000 0.960 93 T CB 0.451 69.292 68.868 -0.046 0.000 0.939 93 T HN 0.797 nan 8.240 nan 0.000 0.439 94 I N -0.607 119.942 120.570 -0.034 0.000 2.957 94 I HA 0.721 4.895 4.170 0.007 0.000 0.310 94 I C -0.900 175.198 176.117 -0.032 0.000 1.063 94 I CA -1.173 60.107 61.300 -0.033 0.000 1.033 94 I CB 1.906 39.886 38.000 -0.034 0.000 1.230 94 I HN 0.272 nan 8.210 nan 0.000 0.447 95 D N 2.756 123.139 120.400 -0.028 0.000 2.264 95 D HA 0.466 5.110 4.640 0.007 0.000 0.249 95 D C -0.622 175.681 176.300 0.006 0.000 1.070 95 D CA -0.105 53.886 54.000 -0.016 0.000 0.912 95 D CB 2.671 43.461 40.800 -0.018 0.000 1.193 95 D HN 0.268 nan 8.370 nan 0.000 0.427 96 V N 0.667 120.607 119.914 0.044 0.000 2.540 96 V HA 0.595 4.719 4.120 0.007 0.000 0.302 96 V C 0.972 177.109 176.094 0.072 0.000 1.035 96 V CA -0.019 62.325 62.300 0.074 0.000 0.873 96 V CB 1.398 33.317 31.823 0.160 0.000 0.992 96 V HN 0.913 nan 8.190 nan 0.000 0.428 97 G N 3.977 112.801 108.800 0.040 0.000 2.184 97 G HA2 -0.206 3.758 3.960 0.007 0.000 0.206 97 G HA3 -0.206 3.758 3.960 0.007 0.000 0.206 97 G C 0.551 175.458 174.900 0.013 0.000 0.995 97 G CA 0.413 45.532 45.100 0.032 0.000 0.651 97 G HN 1.396 nan 8.290 nan 0.000 0.511 98 S N -0.668 115.033 115.700 0.002 0.000 2.711 98 S HA 0.544 5.018 4.470 0.007 0.000 0.247 98 S C 1.487 176.073 174.600 -0.024 0.000 1.079 98 S CA 1.013 59.208 58.200 -0.009 0.000 1.050 98 S CB 0.533 63.727 63.200 -0.010 0.000 0.885 98 S HN 2.264 nan 8.310 nan 0.000 0.498 99 G N 0.188 108.972 108.800 -0.028 0.000 2.211 99 G HA2 -0.207 3.757 3.960 0.007 0.000 0.201 99 G HA3 -0.207 3.757 3.960 0.007 0.000 0.201 99 G C -0.039 174.815 174.900 -0.077 0.000 0.997 99 G CA -0.207 44.867 45.100 -0.043 0.000 0.652 99 G HN 0.743 nan 8.290 nan 0.000 0.500 100 V N 2.511 122.375 119.914 -0.083 0.000 2.521 100 V HA 0.431 4.555 4.120 0.007 0.000 0.286 100 V C 1.738 177.763 176.094 -0.114 0.000 1.034 100 V CA 1.517 63.736 62.300 -0.134 0.000 1.045 100 V CB 1.156 32.913 31.823 -0.109 0.000 0.974 100 V HN 0.731 nan 8.190 nan 0.000 0.480 101 T N 1.342 115.789 114.554 -0.179 0.000 2.969 101 T HA 0.302 4.655 4.350 0.007 0.000 0.250 101 T C 0.025 174.736 174.700 0.018 0.000 1.021 101 T CA 0.066 62.130 62.100 -0.060 0.000 1.003 101 T CB 0.229 69.104 68.868 0.012 0.000 1.040 101 T HN 0.554 nan 8.240 nan 0.000 0.492 102 F N -0.001 119.892 119.950 -0.095 0.000 2.686 102 F HA 0.828 5.359 4.527 0.006 0.000 0.311 102 F C -1.988 173.676 175.800 -0.226 0.000 1.128 102 F CA -1.975 55.875 58.000 -0.250 0.000 0.946 102 F CB 1.319 40.081 39.000 -0.397 0.000 1.336 102 F HN -0.139 nan 8.300 nan 0.000 0.457 103 V N 1.620 121.546 119.914 0.020 0.000 2.735 103 V HA 0.715 4.839 4.120 0.007 0.000 0.310 103 V C -0.895 175.210 176.094 0.018 0.000 1.061 103 V CA -0.953 61.368 62.300 0.034 0.000 0.913 103 V CB 1.912 33.718 31.823 -0.030 0.000 1.005 103 V HN 0.988 nan 8.190 nan 0.000 0.428 104 K N 1.684 122.147 120.400 0.106 0.000 2.512 104 K HA 0.820 5.144 4.320 0.007 0.000 0.263 104 K C -0.339 176.299 176.600 0.063 0.000 0.966 104 K CA -0.784 55.556 56.287 0.087 0.000 0.851 104 K CB 2.494 35.093 32.500 0.165 0.000 1.395 104 K HN 0.808 nan 8.250 nan 0.000 0.440 105 G N 1.267 110.090 108.800 0.039 0.000 2.348 105 G HA2 0.442 4.406 3.960 0.007 0.000 0.312 105 G HA3 0.442 4.406 3.960 0.007 0.000 0.312 105 G C -1.005 173.905 174.900 0.016 0.000 1.126 105 G CA -0.403 44.714 45.100 0.028 0.000 0.865 105 G HN 0.523 nan 8.290 nan 0.000 0.474 106 Q N -0.038 119.795 119.800 0.055 0.000 2.484 106 Q HA 0.589 4.933 4.340 0.007 0.000 0.285 106 Q C -1.312 174.885 176.000 0.329 0.000 1.097 106 Q CA -0.902 54.979 55.803 0.129 0.000 0.802 106 Q CB 3.005 31.796 28.738 0.088 0.000 1.444 106 Q HN 0.734 nan 8.270 nan 0.000 0.429 107 W N 0.336 121.768 121.300 0.220 0.000 3.118 107 W HA 0.709 5.371 4.660 0.004 0.000 0.328 107 W C -1.664 174.879 176.519 0.039 0.000 1.239 107 W CA -1.301 56.098 57.345 0.091 0.000 1.176 107 W CB 0.285 29.588 29.460 -0.262 0.000 1.433 107 W HN 0.683 nan 8.180 nan 0.000 0.562 108 K N 0.342 120.719 120.400 -0.039 0.000 2.556 108 K HA 0.722 5.046 4.320 0.007 0.000 0.274 108 K C -0.831 175.609 176.600 -0.266 0.000 0.966 108 K CA -0.749 55.364 56.287 -0.291 0.000 0.865 108 K CB 1.897 34.063 32.500 -0.557 0.000 1.444 108 K HN 0.283 nan 8.250 nan 0.000 0.433 109 S N 0.879 116.421 115.700 -0.264 0.000 2.565 109 S HA 0.192 4.666 4.470 0.007 0.000 0.276 109 S C -0.156 174.390 174.600 -0.091 0.000 1.326 109 S CA -0.791 57.266 58.200 -0.239 0.000 1.045 109 S CB 0.958 64.030 63.200 -0.213 0.000 0.918 109 S HN 0.350 nan 8.310 nan 0.000 0.505 110 V N 5.083 124.877 119.914 -0.201 0.000 2.406 110 V HA 0.341 4.465 4.120 0.007 0.000 0.272 110 V C 0.715 176.757 176.094 -0.086 0.000 1.043 110 V CA -0.450 61.754 62.300 -0.161 0.000 0.915 110 V CB 0.394 31.981 31.823 -0.394 0.000 0.988 110 V HN 0.937 nan 8.190 nan 0.000 0.466 111 R N 3.769 124.257 120.500 -0.021 0.000 3.322 111 R HA -0.219 4.125 4.340 0.007 0.000 0.253 111 R C 1.187 177.472 176.300 -0.026 0.000 0.987 111 R CA 0.589 56.685 56.100 -0.006 0.000 0.666 111 R CB -1.676 28.644 30.300 0.033 0.000 1.072 111 R HN 1.491 nan 8.270 nan 0.000 0.447 112 G N -0.977 107.790 108.800 -0.055 0.000 2.148 112 G HA2 -0.364 3.600 3.960 0.007 0.000 0.254 112 G HA3 -0.364 3.600 3.960 0.007 0.000 0.254 112 G C 0.150 175.000 174.900 -0.083 0.000 0.981 112 G CA 0.318 45.378 45.100 -0.068 0.000 0.670 112 G HN 0.451 nan 8.290 nan 0.000 0.528 113 S N 0.543 116.182 115.700 -0.101 0.000 2.562 113 S HA 0.608 5.082 4.470 0.007 0.000 0.281 113 S C 1.013 175.513 174.600 -0.167 0.000 1.333 113 S CA 0.215 58.355 58.200 -0.099 0.000 1.052 113 S CB 1.412 64.544 63.200 -0.114 0.000 0.884 113 S HN 1.447 nan 8.310 nan 0.000 0.506 117 I N 3.265 124.071 120.570 0.393 0.000 2.418 117 I HA 0.096 4.270 4.170 0.007 0.000 0.287 117 I C -0.279 175.976 176.117 0.229 0.000 1.008 117 I CA -0.431 61.049 61.300 0.301 0.000 1.104 117 I CB 1.793 39.909 38.000 0.192 0.000 1.264 117 I HN 0.570 nan 8.210 nan 0.000 0.438 118 D N 3.015 123.553 120.400 0.231 0.000 2.620 118 D HA 0.169 4.813 4.640 0.007 0.000 0.260 118 D C -0.192 176.203 176.300 0.159 0.000 1.367 118 D CA -0.198 53.919 54.000 0.195 0.000 0.805 118 D CB 0.407 41.350 40.800 0.239 0.000 1.096 118 D HN 0.421 nan 8.370 nan 0.000 0.488 119 S N -1.874 113.915 115.700 0.149 0.000 2.703 119 S HA 0.364 4.838 4.470 0.007 0.000 0.273 119 S C -0.929 173.759 174.600 0.147 0.000 1.178 119 S CA -1.147 57.141 58.200 0.146 0.000 0.838 119 S CB 0.522 63.814 63.200 0.153 0.000 1.178 119 S HN 0.022 nan 8.310 nan 0.000 0.494 120 Y N 1.555 121.883 120.300 0.046 0.000 2.895 120 Y HA 0.317 4.870 4.550 0.005 0.000 0.334 120 Y C 0.302 176.218 175.900 0.026 0.000 1.261 120 Y CA 1.702 59.821 58.100 0.030 0.000 1.560 120 Y CB -0.155 38.319 38.460 0.023 0.000 1.253 120 Y HN 1.026 nan 8.280 nan 0.000 0.582 121 A N 3.913 126.590 122.820 -0.238 0.000 2.587 121 A HA 0.792 5.116 4.320 0.007 0.000 0.293 121 A C -1.053 176.356 177.584 -0.291 0.000 1.087 121 A CA -0.095 51.864 52.037 -0.130 0.000 0.692 121 A CB 1.377 20.326 19.000 -0.084 0.000 1.291 121 A HN 0.965 nan 8.150 nan 0.000 0.407 122 S N -0.184 115.443 115.700 -0.121 0.000 2.570 122 S HA 0.769 5.243 4.470 0.007 0.000 0.270 122 S C -1.684 172.893 174.600 -0.038 0.000 1.149 122 S CA -0.615 57.522 58.200 -0.104 0.000 0.837 122 S CB 1.442 64.635 63.200 -0.010 0.000 1.124 122 S HN 1.881 nan 8.310 nan 0.000 0.465 123 L N 2.262 123.467 121.223 -0.029 0.000 2.376 123 L HA 0.851 5.195 4.340 0.007 0.000 0.275 123 L C -0.622 176.250 176.870 0.004 0.000 0.987 123 L CA 0.265 55.100 54.840 -0.008 0.000 0.828 123 L CB 1.795 43.847 42.059 -0.011 0.000 1.249 123 L HN 1.152 nan 8.230 nan 0.000 0.409 124 S N 3.419 119.127 115.700 0.013 0.000 2.588 124 S HA 1.033 5.507 4.470 0.007 0.000 0.275 124 S C -0.946 173.666 174.600 0.020 0.000 1.130 124 S CA -0.261 57.952 58.200 0.021 0.000 0.855 124 S CB 1.930 65.150 63.200 0.033 0.000 1.116 124 S HN 1.208 nan 8.310 nan 0.000 0.472 125 A N 1.152 123.989 122.820 0.029 0.000 2.520 125 A HA 0.781 5.105 4.320 0.007 0.000 0.298 125 A C -1.288 176.330 177.584 0.057 0.000 1.051 125 A CA -0.737 51.320 52.037 0.035 0.000 0.690 125 A CB 0.963 19.983 19.000 0.034 0.000 1.281 125 A HN 0.858 nan 8.150 nan 0.000 0.402 126 I N 1.286 121.890 120.570 0.058 0.000 2.433 126 I HA 0.343 4.517 4.170 0.007 0.000 0.292 126 I C -0.583 175.603 176.117 0.116 0.000 1.001 126 I CA -0.412 60.940 61.300 0.086 0.000 1.119 126 I CB 1.722 39.752 38.000 0.049 0.000 1.289 126 I HN 0.871 nan 8.210 nan 0.000 0.438 127 W N 6.267 127.561 121.300 -0.010 0.000 2.313 127 W HA 0.648 5.313 4.660 0.009 0.000 0.328 127 W C 0.098 176.611 176.519 -0.010 0.000 1.197 127 W CA 0.302 57.640 57.345 -0.011 0.000 1.235 127 W CB 1.334 30.788 29.460 -0.010 0.000 1.158 127 W HN 0.514 nan 8.180 nan 0.000 0.578 128 G N 2.012 110.135 108.800 -1.127 0.000 2.608 128 G HA2 0.450 4.414 3.960 0.007 0.000 0.291 128 G HA3 0.450 4.414 3.960 0.007 0.000 0.291 128 G C -0.814 173.196 174.900 -1.483 0.000 1.425 128 G CA -0.468 43.851 45.100 -1.303 0.000 0.787 128 G HN 0.611 nan 8.290 nan 0.000 0.484 129 T N -1.297 112.681 114.554 -0.960 0.000 2.868 129 T HA 0.639 4.992 4.350 0.007 0.000 0.292 129 T C 0.865 175.372 174.700 -0.322 0.000 1.028 129 T CA 0.457 62.248 62.100 -0.516 0.000 1.059 129 T CB 1.292 70.011 68.868 -0.248 0.000 0.991 129 T HN 1.622 nan 8.240 nan 0.000 0.531 130 A N 1.597 124.296 122.820 -0.201 0.000 2.366 130 A HA 0.647 4.971 4.320 0.007 0.000 0.249 130 A C 1.190 178.711 177.584 -0.105 0.000 1.084 130 A CA -0.323 51.633 52.037 -0.135 0.000 0.794 130 A CB -0.822 18.125 19.000 -0.088 0.000 1.034 130 A HN 1.636 nan 8.150 nan 0.000 0.491 131 A N 0.000 122.769 122.820 -0.085 0.000 2.254 131 A HA 0.000 4.324 4.320 0.007 0.000 0.244 131 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 131 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486