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 1xmo_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.552 113.002 114.554 -0.001 0.000 2.701 6 T HA 0.217 4.567 4.350 0.000 0.000 0.303 6 T C 1.277 175.977 174.700 -0.001 0.000 1.030 6 T CA -0.501 61.599 62.100 -0.001 0.000 1.010 6 T CB 0.362 69.229 68.868 -0.001 0.000 1.007 6 T HN 0.238 nan 8.240 nan 0.000 0.532 7 I N 1.148 121.717 120.570 -0.001 0.000 2.193 7 I HA -0.071 4.099 4.170 0.000 0.000 0.240 7 I C 2.603 178.719 176.117 -0.001 0.000 1.084 7 I CA 1.291 62.590 61.300 -0.001 0.000 1.365 7 I CB -1.889 36.110 38.000 -0.001 0.000 1.064 7 I HN 0.722 nan 8.210 nan 0.000 0.410 8 N N 0.993 119.693 118.700 -0.001 0.000 2.132 8 N HA -0.248 4.492 4.740 0.000 0.000 0.191 8 N C 1.845 177.354 175.510 -0.001 0.000 1.015 8 N CA 1.619 54.669 53.050 -0.001 0.000 0.864 8 N CB -0.004 38.483 38.487 -0.001 0.000 1.006 8 N HN 0.426 nan 8.380 nan 0.000 0.430 9 Q N -0.217 119.583 119.800 -0.001 0.000 1.965 9 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 9 Q C 2.197 178.196 176.000 -0.001 0.000 0.981 9 Q CA 1.185 56.987 55.803 -0.001 0.000 0.834 9 Q CB -0.330 28.407 28.738 -0.001 0.000 0.900 9 Q HN 0.382 nan 8.270 nan 0.000 0.426 10 L N 0.517 121.739 121.223 -0.001 0.000 2.137 10 L HA -0.254 4.086 4.340 0.000 0.000 0.213 10 L C 2.365 179.234 176.870 -0.001 0.000 1.085 10 L CA 0.870 55.709 54.840 -0.001 0.000 0.760 10 L CB -0.533 41.525 42.059 -0.001 0.000 0.893 10 L HN 0.136 nan 8.230 nan 0.000 0.434 11 V N -0.721 119.192 119.914 -0.001 0.000 2.307 11 V HA -0.241 3.879 4.120 0.000 0.000 0.245 11 V C 2.581 178.674 176.094 -0.001 0.000 1.045 11 V CA 1.644 63.944 62.300 -0.001 0.000 1.024 11 V CB -0.530 31.293 31.823 -0.001 0.000 0.651 11 V HN 0.389 nan 8.190 nan 0.000 0.449 12 R N -0.183 120.317 120.500 -0.001 0.000 2.066 12 R HA -0.082 4.258 4.340 0.000 0.000 0.232 12 R C 2.393 178.693 176.300 -0.000 0.000 1.131 12 R CA 1.413 57.513 56.100 -0.000 0.000 0.955 12 R CB -0.117 30.182 30.300 -0.000 0.000 0.851 12 R HN 0.488 nan 8.270 nan 0.000 0.432 13 K N -1.028 119.372 120.400 -0.000 0.000 2.172 13 K HA 0.153 4.473 4.320 0.000 0.000 0.203 13 K C 0.672 177.271 176.600 -0.001 0.000 1.040 13 K CA 0.639 56.926 56.287 -0.000 0.000 0.974 13 K CB 0.332 32.832 32.500 -0.000 0.000 0.857 13 K HN 0.290 nan 8.250 nan 0.000 0.464 14 G N 1.927 110.726 108.800 -0.001 0.000 2.758 14 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 14 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 14 G C -1.052 173.847 174.900 -0.001 0.000 1.389 14 G CA -0.859 44.241 45.100 -0.001 0.000 0.845 14 G HN 0.050 nan 8.290 nan 0.000 0.572 15 R N 0.487 120.986 120.500 -0.001 0.000 2.490 15 R HA 0.310 4.650 4.340 0.000 0.000 0.280 15 R C 0.693 176.992 176.300 -0.001 0.000 1.077 15 R CA -0.456 55.643 56.100 -0.001 0.000 1.065 15 R CB 0.982 31.281 30.300 -0.002 0.000 1.003 15 R HN 0.775 nan 8.270 nan 0.000 0.470 16 E N 2.885 123.084 120.200 -0.001 0.000 2.152 16 E HA 0.044 4.394 4.350 0.000 0.000 0.285 16 E C -0.683 175.916 176.600 -0.002 0.000 1.043 16 E CA -0.346 56.053 56.400 -0.001 0.000 0.839 16 E CB 0.546 30.245 29.700 -0.001 0.000 1.069 16 E HN 0.201 nan 8.360 nan 0.000 0.399 17 K N 3.860 124.259 120.400 -0.002 0.000 2.262 17 K HA 0.142 4.463 4.320 0.000 0.000 0.288 17 K C -0.514 176.085 176.600 -0.002 0.000 1.090 17 K CA -0.418 55.868 56.287 -0.002 0.000 0.918 17 K CB 0.871 33.369 32.500 -0.002 0.000 1.139 17 K HN 0.307 nan 8.250 nan 0.000 0.462 18 V N 4.617 124.530 119.914 -0.003 0.000 2.485 18 V HA -0.026 4.094 4.120 0.000 0.000 0.287 18 V C 0.777 176.869 176.094 -0.003 0.000 1.022 18 V CA 0.092 62.390 62.300 -0.003 0.000 1.067 18 V CB -0.234 31.587 31.823 -0.003 0.000 0.967 18 V HN 0.626 nan 8.190 nan 0.000 0.479 19 R N 4.474 124.972 120.500 -0.002 0.000 2.308 19 R HA 0.362 4.702 4.340 0.000 0.000 0.305 19 R C -0.088 176.210 176.300 -0.003 0.000 1.053 19 R CA -0.652 55.447 56.100 -0.002 0.000 0.957 19 R CB 1.039 31.338 30.300 -0.001 0.000 1.022 19 R HN 0.623 nan 8.270 nan 0.000 0.461 20 K N 2.669 123.066 120.400 -0.005 0.000 2.326 20 K HA 0.117 4.437 4.320 0.000 0.000 0.275 20 K C -0.155 176.442 176.600 -0.005 0.000 1.018 20 K CA 0.084 56.367 56.287 -0.007 0.000 0.962 20 K CB 0.729 33.223 32.500 -0.010 0.000 0.953 20 K HN 0.265 nan 8.250 nan 0.000 0.475 21 K N 1.379 121.776 120.400 -0.005 0.000 2.244 21 K HA 0.142 4.462 4.320 0.000 0.000 0.260 21 K C -0.298 176.299 176.600 -0.006 0.000 0.951 21 K CA -0.433 55.853 56.287 -0.001 0.000 0.826 21 K CB 1.979 34.481 32.500 0.003 0.000 1.108 21 K HN 0.539 nan 8.250 nan 0.000 0.433 22 S N 1.783 117.481 115.700 -0.004 0.000 2.576 22 S HA 0.058 4.528 4.470 0.000 0.000 0.272 22 S C 0.339 174.930 174.600 -0.015 0.000 1.352 22 S CA 0.198 58.391 58.200 -0.011 0.000 1.021 22 S CB 0.426 63.623 63.200 -0.006 0.000 0.887 22 S HN 0.581 nan 8.310 nan 0.000 0.542 23 K N 1.542 121.921 120.400 -0.035 0.000 2.478 23 K HA 0.356 4.676 4.320 0.000 0.000 0.205 23 K C -1.228 175.315 176.600 -0.097 0.000 1.033 23 K CA -0.083 56.168 56.287 -0.059 0.000 1.091 23 K CB 1.054 33.510 32.500 -0.074 0.000 0.844 23 K HN 0.319 nan 8.250 nan 0.000 0.507 24 V N 2.015 121.902 119.914 -0.044 0.000 2.881 24 V HA 0.141 4.261 4.120 0.000 0.000 0.254 24 V C -2.821 173.325 176.094 0.087 0.000 0.880 24 V CA -1.062 61.237 62.300 -0.002 0.000 0.926 24 V CB 1.508 33.317 31.823 -0.023 0.000 1.033 24 V HN 0.010 nan 8.190 nan 0.000 0.501 25 P HA 0.288 nan 4.420 nan 0.000 0.225 25 P C 0.735 177.914 177.300 -0.201 0.000 1.813 25 P CA 0.146 63.222 63.100 -0.040 0.000 1.013 25 P CB 0.552 32.240 31.700 -0.019 0.000 1.961 26 A N 2.170 124.955 122.820 -0.058 0.000 2.412 26 A HA 0.223 4.543 4.320 0.000 0.000 0.253 26 A C 0.575 178.061 177.584 -0.164 0.000 1.334 26 A CA -0.207 51.759 52.037 -0.119 0.000 0.929 26 A CB -1.116 17.902 19.000 0.029 0.000 0.983 26 A HN 0.423 nan 8.150 nan 0.000 0.508 27 L N -1.620 119.472 121.223 -0.218 0.000 0.728 27 L HA -0.325 4.015 4.340 0.000 0.000 0.359 27 L C 1.057 177.883 176.870 -0.074 0.000 1.005 27 L CA 1.623 56.374 54.840 -0.148 0.000 1.218 27 L CB -0.559 41.408 42.059 -0.152 0.000 0.029 27 L HN 0.841 nan 8.230 nan 0.000 0.142 28 K N 1.775 122.150 120.400 -0.040 0.000 2.985 28 K HA -0.284 4.036 4.320 0.000 0.000 0.277 28 K C 1.193 177.770 176.600 -0.038 0.000 1.075 28 K CA 1.916 58.186 56.287 -0.028 0.000 0.822 28 K CB -1.711 30.777 32.500 -0.021 0.000 1.211 28 K HN 2.389 nan 8.250 nan 0.000 0.458 29 G N -1.089 107.683 108.800 -0.046 0.000 2.230 29 G HA2 -0.380 3.580 3.960 0.000 0.000 0.270 29 G HA3 -0.380 3.580 3.960 0.000 0.000 0.270 29 G C 0.441 175.296 174.900 -0.074 0.000 0.987 29 G CA 1.135 46.204 45.100 -0.052 0.000 0.664 29 G HN 1.228 nan 8.290 nan 0.000 0.539 30 A N 0.501 123.279 122.820 -0.070 0.000 2.639 30 A HA 0.367 4.687 4.320 0.000 0.000 0.229 30 A C 0.230 177.713 177.584 -0.170 0.000 1.062 30 A CA 0.757 52.742 52.037 -0.087 0.000 0.761 30 A CB 0.062 19.034 19.000 -0.047 0.000 0.988 30 A HN 0.241 nan 8.150 nan 0.000 0.510 31 P HA -0.070 nan 4.420 nan 0.000 0.215 31 P C -0.135 176.564 177.300 -1.003 0.000 1.157 31 P CA 1.460 64.178 63.100 -0.637 0.000 0.874 31 P CB -0.011 31.336 31.700 -0.588 0.000 0.790 32 F N -3.949 116.013 119.950 0.019 0.000 2.715 32 F HA 0.673 5.200 4.527 0.000 0.000 0.318 32 F C 0.076 175.887 175.800 0.019 0.000 1.141 32 F CA -1.050 56.969 58.000 0.031 0.000 0.950 32 F CB 1.050 40.076 39.000 0.042 0.000 1.374 32 F HN -0.534 nan 8.300 nan 0.000 0.477 33 R N 0.821 121.462 120.500 0.235 0.000 2.584 33 R HA 0.451 4.791 4.340 0.000 0.000 0.276 33 R C -1.430 174.926 176.300 0.093 0.000 1.046 33 R CA -0.811 55.351 56.100 0.103 0.000 0.906 33 R CB 1.863 32.160 30.300 -0.005 0.000 1.215 33 R HN 0.738 nan 8.270 nan 0.000 0.449 34 R N 1.640 122.177 120.500 0.062 0.000 2.441 34 R HA 0.715 5.055 4.340 0.000 0.000 0.284 34 R C -0.651 175.620 176.300 -0.048 0.000 1.070 34 R CA 0.039 56.136 56.100 -0.004 0.000 1.047 34 R CB 1.004 31.259 30.300 -0.075 0.000 1.016 34 R HN 0.777 nan 8.270 nan 0.000 0.477 35 G N 1.385 110.141 108.800 -0.073 0.000 2.692 35 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 35 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 35 G C -1.748 173.110 174.900 -0.070 0.000 1.423 35 G CA -0.597 44.466 45.100 -0.061 0.000 0.843 35 G HN 0.471 nan 8.290 nan 0.000 0.486 36 V N 0.037 119.922 119.914 -0.048 0.000 2.459 36 V HA 0.322 4.442 4.120 0.000 0.000 0.295 36 V C 0.332 176.410 176.094 -0.026 0.000 1.029 36 V CA -0.830 61.450 62.300 -0.033 0.000 0.874 36 V CB 1.385 33.201 31.823 -0.012 0.000 0.985 36 V HN 0.946 nan 8.190 nan 0.000 0.438 37 C N 3.961 123.250 119.300 -0.018 0.000 2.634 37 C HA 0.233 4.693 4.460 0.000 0.000 0.418 37 C C 1.923 176.869 174.990 -0.073 0.000 1.373 37 C CA 0.220 59.219 59.018 -0.031 0.000 1.756 37 C CB -0.181 27.553 27.740 -0.010 0.000 2.589 37 C HN 1.074 nan 8.230 nan 0.000 0.602 38 T N 1.862 116.371 114.554 -0.075 0.000 3.082 38 T HA 0.113 4.463 4.350 0.000 0.000 0.235 38 T C 0.410 175.052 174.700 -0.097 0.000 0.991 38 T CA 0.577 62.614 62.100 -0.107 0.000 1.220 38 T CB 0.131 68.955 68.868 -0.072 0.000 0.909 38 T HN 0.487 nan 8.240 nan 0.000 0.424 39 V N 1.551 121.429 119.914 -0.060 0.000 2.769 39 V HA 0.508 4.628 4.120 0.000 0.000 0.312 39 V C -0.529 175.545 176.094 -0.034 0.000 1.061 39 V CA -0.729 61.544 62.300 -0.044 0.000 0.931 39 V CB 2.345 34.148 31.823 -0.034 0.000 1.010 39 V HN 0.116 nan 8.190 nan 0.000 0.433 40 V N 4.154 124.056 119.914 -0.020 0.000 2.611 40 V HA 0.297 4.417 4.120 0.000 0.000 0.286 40 V C 0.822 176.904 176.094 -0.020 0.000 1.118 40 V CA -0.187 62.101 62.300 -0.020 0.000 1.334 40 V CB 0.086 31.937 31.823 0.046 0.000 1.555 40 V HN 0.829 nan 8.190 nan 0.000 0.594 41 R N 0.798 121.280 120.500 -0.031 0.000 3.452 41 R HA 0.172 4.512 4.340 0.000 0.000 0.215 41 R C 0.429 176.709 176.300 -0.033 0.000 0.961 41 R CA 1.042 57.129 56.100 -0.022 0.000 1.139 41 R CB 0.267 30.556 30.300 -0.017 0.000 0.783 41 R HN 0.426 nan 8.270 nan 0.000 0.455 42 T N 0.630 115.171 114.554 -0.021 0.000 3.560 42 T HA 0.223 4.573 4.350 0.000 0.000 0.256 42 T C -0.822 173.877 174.700 -0.001 0.000 0.734 42 T CA -0.608 61.479 62.100 -0.021 0.000 1.407 42 T CB -0.129 68.735 68.868 -0.007 0.000 0.933 42 T HN 0.244 nan 8.240 nan 0.000 0.561 43 V N 3.440 123.357 119.914 0.006 0.000 3.566 43 V HA 0.510 4.630 4.120 0.000 0.000 0.301 43 V C 1.347 177.460 176.094 0.031 0.000 1.105 43 V CA 0.117 62.431 62.300 0.022 0.000 1.142 43 V CB 1.043 32.886 31.823 0.034 0.000 1.107 43 V HN 0.946 nan 8.190 nan 0.000 0.481 44 T N -0.196 114.376 114.554 0.031 0.000 2.885 44 T HA 0.620 4.970 4.350 0.000 0.000 0.285 44 T C -2.733 171.987 174.700 0.033 0.000 1.019 44 T CA -2.046 60.072 62.100 0.031 0.000 1.010 44 T CB 1.714 70.596 68.868 0.022 0.000 1.022 44 T HN 0.463 nan 8.240 nan 0.000 0.466 45 P HA 0.234 nan 4.420 nan 0.000 0.271 45 P C 0.048 177.360 177.300 0.019 0.000 1.233 45 P CA -0.614 62.502 63.100 0.027 0.000 0.789 45 P CB 0.629 32.344 31.700 0.026 0.000 0.951 46 K N 0.633 121.041 120.400 0.014 0.000 2.522 46 K HA 0.314 4.634 4.320 0.000 0.000 0.258 46 K C 1.306 177.911 176.600 0.008 0.000 0.981 46 K CA -0.670 55.623 56.287 0.011 0.000 1.491 46 K CB -0.383 32.122 32.500 0.009 0.000 2.722 46 K HN 0.018 nan 8.250 nan 0.000 0.934 47 K N 0.511 120.914 120.400 0.005 0.000 2.342 47 K HA -0.234 4.086 4.320 0.000 0.000 0.205 47 K C -1.238 175.365 176.600 0.005 0.000 0.693 47 K CA 2.575 58.865 56.287 0.004 0.000 0.967 47 K CB -1.192 31.309 32.500 0.002 0.000 0.535 47 K HN 0.724 nan 8.250 nan 0.000 0.902 48 P HA 0.320 nan 4.420 nan 0.000 0.307 48 P C -1.648 175.655 177.300 0.006 0.000 1.796 48 P CA -0.172 62.931 63.100 0.005 0.000 1.349 48 P CB 0.248 31.951 31.700 0.004 0.000 1.807 49 N N -0.525 118.180 118.700 0.008 0.000 2.240 49 N HA 0.468 5.208 4.740 0.000 0.000 0.302 49 N C -1.289 174.230 175.510 0.014 0.000 1.106 49 N CA -0.582 52.474 53.050 0.011 0.000 0.778 49 N CB 1.897 40.391 38.487 0.011 0.000 1.431 49 N HN -0.128 nan 8.380 nan 0.000 0.479 50 S N 0.720 116.430 115.700 0.016 0.000 2.557 50 S HA 0.878 5.348 4.470 0.000 0.000 0.291 50 S C -1.470 173.144 174.600 0.023 0.000 1.116 50 S CA -0.259 57.952 58.200 0.018 0.000 0.992 50 S CB 1.146 64.355 63.200 0.015 0.000 1.028 50 S HN 0.778 nan 8.310 nan 0.000 0.484 51 A N 3.420 126.256 122.820 0.027 0.000 2.517 51 A HA 0.462 4.782 4.320 0.000 0.000 0.296 51 A C -1.984 175.621 177.584 0.036 0.000 0.983 51 A CA -0.742 51.315 52.037 0.033 0.000 0.634 51 A CB 0.262 19.288 19.000 0.043 0.000 1.341 51 A HN 0.758 nan 8.150 nan 0.000 0.438 52 L N 1.536 122.781 121.223 0.036 0.000 2.701 52 L HA 0.356 4.696 4.340 0.000 0.000 0.237 52 L C 0.752 177.643 176.870 0.035 0.000 1.204 52 L CA -0.426 54.433 54.840 0.031 0.000 1.109 52 L CB 0.143 42.216 42.059 0.023 0.000 1.409 52 L HN 0.717 nan 8.230 nan 0.000 0.428 53 R N 1.024 121.560 120.500 0.060 0.000 2.678 53 R HA -0.001 4.339 4.340 0.000 0.000 0.264 53 R C -0.243 176.041 176.300 -0.026 0.000 0.995 53 R CA 0.538 56.694 56.100 0.093 0.000 1.098 53 R CB 0.370 30.787 30.300 0.196 0.000 0.949 53 R HN 0.086 nan 8.270 nan 0.000 0.422 54 K N 1.759 122.041 120.400 -0.195 0.000 2.263 54 K HA 0.362 4.682 4.320 0.000 0.000 0.272 54 K C -0.995 175.306 176.600 -0.497 0.000 1.033 54 K CA -0.324 55.762 56.287 -0.335 0.000 0.884 54 K CB 1.662 33.932 32.500 -0.383 0.000 1.107 54 K HN 0.218 nan 8.250 nan 0.000 0.460 55 V N 0.703 120.442 119.914 -0.291 0.000 3.155 55 V HA 0.924 5.044 4.120 0.000 0.000 0.313 55 V C -0.979 175.007 176.094 -0.180 0.000 1.162 55 V CA -1.122 61.047 62.300 -0.218 0.000 1.048 55 V CB 2.140 33.921 31.823 -0.070 0.000 1.092 55 V HN 0.751 nan 8.190 nan 0.000 0.447 56 A N 1.121 123.875 122.820 -0.110 0.000 2.540 56 A HA 0.687 5.007 4.320 0.000 0.000 0.297 56 A C -1.132 176.431 177.584 -0.034 0.000 1.056 56 A CA -0.705 51.285 52.037 -0.079 0.000 0.700 56 A CB 1.681 20.621 19.000 -0.099 0.000 1.280 56 A HN 0.493 nan 8.150 nan 0.000 0.398 57 K N 0.949 121.332 120.400 -0.029 0.000 2.218 57 K HA 0.600 4.920 4.320 0.000 0.000 0.276 57 K C -0.582 176.003 176.600 -0.025 0.000 1.022 57 K CA 0.003 56.279 56.287 -0.018 0.000 0.946 57 K CB 1.327 33.814 32.500 -0.022 0.000 1.000 57 K HN 0.610 nan 8.250 nan 0.000 0.468 58 V N 2.338 122.240 119.914 -0.021 0.000 2.841 58 V HA 0.373 4.493 4.120 0.000 0.000 0.310 58 V C -0.423 175.657 176.094 -0.022 0.000 1.090 58 V CA -1.167 61.115 62.300 -0.029 0.000 0.930 58 V CB 1.992 33.792 31.823 -0.038 0.000 1.014 58 V HN 0.581 nan 8.190 nan 0.000 0.425 59 R N 3.748 124.234 120.500 -0.022 0.000 2.287 59 R HA 0.487 4.827 4.340 0.000 0.000 0.327 59 R C -0.575 175.720 176.300 -0.010 0.000 1.109 59 R CA -0.365 55.730 56.100 -0.009 0.000 1.013 59 R CB -0.147 30.145 30.300 -0.013 0.000 1.126 59 R HN 0.597 nan 8.270 nan 0.000 0.503 60 L N 2.706 123.931 121.223 0.005 0.000 2.482 60 L HA 0.071 4.411 4.340 0.000 0.000 0.273 60 L C 1.762 178.636 176.870 0.006 0.000 1.228 60 L CA 0.713 55.547 54.840 -0.010 0.000 0.827 60 L CB 0.563 42.611 42.059 -0.019 0.000 1.099 60 L HN 0.835 nan 8.230 nan 0.000 0.494 61 T N -3.254 111.295 114.554 -0.008 0.000 2.995 61 T HA -0.087 4.263 4.350 0.000 0.000 0.269 61 T C 1.318 176.031 174.700 0.022 0.000 1.091 61 T CA 0.819 62.920 62.100 0.001 0.000 1.128 61 T CB -0.244 68.622 68.868 -0.004 0.000 0.891 61 T HN 0.609 nan 8.240 nan 0.000 0.492 62 S N 0.700 116.414 115.700 0.023 0.000 2.786 62 S HA 0.422 4.892 4.470 0.000 0.000 0.223 62 S C 1.841 176.554 174.600 0.187 0.000 0.956 62 S CA 0.046 58.279 58.200 0.054 0.000 0.961 62 S CB -0.991 62.177 63.200 -0.052 0.000 0.784 62 S HN 1.126 nan 8.310 nan 0.000 0.519 63 G N -0.204 108.679 108.800 0.139 0.000 2.168 63 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 63 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 63 G C -0.104 174.890 174.900 0.157 0.000 0.977 63 G CA 0.484 45.660 45.100 0.128 0.000 0.659 63 G HN 0.561 nan 8.290 nan 0.000 0.533 64 Y N 0.062 120.341 120.300 -0.035 0.000 2.458 64 Y HA 0.610 5.160 4.550 0.000 0.000 0.322 64 Y C 0.498 176.368 175.900 -0.050 0.000 1.259 64 Y CA -1.016 57.059 58.100 -0.040 0.000 1.302 64 Y CB 1.259 39.685 38.460 -0.056 0.000 1.314 64 Y HN 0.092 nan 8.280 nan 0.000 0.509 65 E N 0.713 120.987 120.200 0.124 0.000 2.873 65 E HA 0.372 4.722 4.350 0.000 0.000 0.232 65 E C -1.206 175.429 176.600 0.059 0.000 1.123 65 E CA -0.441 55.988 56.400 0.048 0.000 0.809 65 E CB 0.696 30.401 29.700 0.008 0.000 1.366 65 E HN 0.388 nan 8.360 nan 0.000 0.400 66 V N -1.180 118.755 119.914 0.036 0.000 2.966 66 V HA 0.700 4.820 4.120 0.000 0.000 0.317 66 V C 0.208 176.328 176.094 0.042 0.000 1.070 66 V CA -0.678 61.647 62.300 0.041 0.000 1.008 66 V CB 2.082 33.858 31.823 -0.078 0.000 1.070 66 V HN 0.314 nan 8.190 nan 0.000 0.457 67 T N 3.087 117.705 114.554 0.107 0.000 2.738 67 T HA 0.716 5.066 4.350 0.000 0.000 0.298 67 T C -0.006 174.790 174.700 0.161 0.000 0.962 67 T CA 0.304 62.464 62.100 0.100 0.000 0.972 67 T CB 0.590 69.516 68.868 0.097 0.000 0.928 67 T HN 1.302 nan 8.240 nan 0.000 0.474 68 A N 3.873 126.758 122.820 0.109 0.000 2.342 68 A HA 0.662 4.982 4.320 0.000 0.000 0.323 68 A C -0.722 176.908 177.584 0.076 0.000 1.125 68 A CA -0.752 51.378 52.037 0.155 0.000 0.785 68 A CB 0.656 19.735 19.000 0.132 0.000 1.221 68 A HN 0.794 nan 8.150 nan 0.000 0.463 69 Y N 1.676 121.942 120.300 -0.057 0.000 2.335 69 Y HA 0.449 4.999 4.550 0.000 0.000 0.348 69 Y C 0.085 175.881 175.900 -0.173 0.000 1.280 69 Y CA 0.351 58.339 58.100 -0.187 0.000 1.504 69 Y CB 0.466 38.670 38.460 -0.427 0.000 1.366 69 Y HN 0.514 nan 8.280 nan 0.000 0.621 70 I N 6.007 126.066 120.570 -0.851 0.000 2.583 70 I HA 0.245 4.415 4.170 0.000 0.000 0.276 70 I C -2.414 173.515 176.117 -0.314 0.000 1.089 70 I CA -1.983 59.066 61.300 -0.419 0.000 1.103 70 I CB 1.092 38.820 38.000 -0.452 0.000 1.209 70 I HN 0.434 nan 8.210 nan 0.000 0.484 71 P HA 0.246 nan 4.420 nan 0.000 0.273 71 P C 0.283 177.784 177.300 0.336 0.000 1.258 71 P CA 0.588 63.942 63.100 0.422 0.000 0.802 71 P CB 0.812 32.807 31.700 0.492 0.000 1.040 72 G N -0.049 108.986 108.800 0.392 0.000 2.697 72 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 72 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 72 G C 0.538 175.462 174.900 0.040 0.000 1.179 72 G CA -0.408 44.785 45.100 0.154 0.000 0.765 72 G HN 0.418 nan 8.290 nan 0.000 0.649 73 E N -0.069 120.103 120.200 -0.046 0.000 2.130 73 E HA 0.023 4.373 4.350 0.000 0.000 0.196 73 E C 1.478 178.089 176.600 0.018 0.000 0.998 73 E CA 2.061 58.444 56.400 -0.028 0.000 0.806 73 E CB -0.029 29.639 29.700 -0.053 0.000 0.738 73 E HN 1.647 nan 8.360 nan 0.000 0.459 74 G N 0.420 109.246 108.800 0.042 0.000 2.716 74 G HA2 0.306 4.266 3.960 0.000 0.000 0.299 74 G HA3 0.306 4.266 3.960 0.000 0.000 0.299 74 G C -0.629 174.327 174.900 0.093 0.000 1.450 74 G CA -0.615 44.524 45.100 0.065 0.000 0.968 74 G HN 0.112 nan 8.290 nan 0.000 0.566 75 H N 0.438 119.501 119.070 -0.012 0.000 2.748 75 H HA 0.599 5.155 4.556 0.000 0.000 0.288 75 H C -0.166 175.160 175.328 -0.003 0.000 1.539 75 H CA -0.130 55.914 56.048 -0.006 0.000 1.577 75 H CB 1.600 31.348 29.762 -0.023 0.000 1.721 75 H HN 0.595 nan 8.280 nan 0.000 0.869 76 N N -0.052 118.568 118.700 -0.133 0.000 2.330 76 N HA 0.071 4.811 4.740 0.000 0.000 0.249 76 N C -1.196 174.320 175.510 0.009 0.000 1.413 76 N CA -0.220 52.733 53.050 -0.160 0.000 0.817 76 N CB -0.302 38.156 38.487 -0.048 0.000 1.362 76 N HN 0.394 nan 8.380 nan 0.000 0.499 77 L N 1.787 123.159 121.223 0.249 0.000 2.278 77 L HA 0.336 4.676 4.340 0.000 0.000 0.287 77 L C 0.297 177.252 176.870 0.142 0.000 1.072 77 L CA -0.443 54.523 54.840 0.209 0.000 0.819 77 L CB 0.870 43.060 42.059 0.217 0.000 1.176 77 L HN -0.008 nan 8.230 nan 0.000 0.435 78 Q N 2.469 122.319 119.800 0.083 0.000 2.299 78 Q HA 0.175 4.515 4.340 0.000 0.000 0.246 78 Q C -0.298 175.745 176.000 0.071 0.000 0.935 78 Q CA -0.509 55.336 55.803 0.070 0.000 0.887 78 Q CB 1.183 29.961 28.738 0.066 0.000 1.223 78 Q HN 0.440 nan 8.270 nan 0.000 0.439 79 E N 2.025 122.253 120.200 0.047 0.000 2.778 79 E HA -0.105 4.245 4.350 0.000 0.000 0.318 79 E C -0.406 176.163 176.600 -0.052 0.000 1.309 79 E CA 0.268 56.658 56.400 -0.017 0.000 1.419 79 E CB -0.102 29.568 29.700 -0.050 0.000 1.150 79 E HN 0.511 nan 8.360 nan 0.000 0.492 80 H N -1.397 117.675 119.070 0.003 0.000 2.358 80 H HA -0.031 4.525 4.556 0.000 0.000 0.165 80 H C -0.566 174.756 175.328 -0.009 0.000 1.039 80 H CA 0.079 56.124 56.048 -0.005 0.000 0.690 80 H CB -0.149 29.611 29.762 -0.004 0.000 1.125 80 H HN 0.240 nan 8.280 nan 0.000 0.480 81 S N 0.654 116.421 115.700 0.112 0.000 2.508 81 S HA 0.474 4.944 4.470 0.000 0.000 0.284 81 S C 0.543 175.159 174.600 0.027 0.000 1.192 81 S CA -0.547 57.691 58.200 0.064 0.000 1.070 81 S CB 2.749 65.987 63.200 0.064 0.000 1.004 81 S HN 0.123 nan 8.310 nan 0.000 0.493 82 V N 3.504 123.411 119.914 -0.011 0.000 2.843 82 V HA 0.617 4.737 4.120 0.000 0.000 0.305 82 V C -0.117 175.946 176.094 -0.051 0.000 1.065 82 V CA 0.277 62.522 62.300 -0.091 0.000 1.116 82 V CB 1.251 32.944 31.823 -0.218 0.000 0.968 82 V HN 0.921 nan 8.190 nan 0.000 0.487 83 V N 5.944 125.816 119.914 -0.070 0.000 3.204 83 V HA 0.507 4.627 4.120 0.000 0.000 0.298 83 V C -1.449 174.704 176.094 0.099 0.000 1.328 83 V CA -0.864 61.472 62.300 0.061 0.000 1.035 83 V CB 2.200 34.051 31.823 0.047 0.000 1.095 83 V HN 1.013 nan 8.190 nan 0.000 0.442 84 L N 5.230 126.581 121.223 0.213 0.000 2.280 84 L HA 0.633 4.973 4.340 0.000 0.000 0.287 84 L C -0.347 176.596 176.870 0.122 0.000 1.023 84 L CA 0.251 55.206 54.840 0.191 0.000 0.819 84 L CB 1.022 43.193 42.059 0.187 0.000 1.212 84 L HN 0.587 nan 8.230 nan 0.000 0.420 85 I N 5.310 125.957 120.570 0.129 0.000 2.519 85 I HA 0.292 4.462 4.170 0.000 0.000 0.287 85 I C 0.801 177.091 176.117 0.289 0.000 1.047 85 I CA -0.124 61.268 61.300 0.153 0.000 1.381 85 I CB 0.885 38.908 38.000 0.038 0.000 1.417 85 I HN 0.751 nan 8.210 nan 0.000 0.540 86 R N 4.035 124.743 120.500 0.345 0.000 2.592 86 R HA 0.329 4.669 4.340 0.000 0.000 0.439 86 R C 0.175 176.661 176.300 0.310 0.000 0.995 86 R CA -0.206 56.170 56.100 0.459 0.000 1.141 86 R CB 0.223 30.794 30.300 0.452 0.000 1.495 86 R HN 0.721 nan 8.270 nan 0.000 0.579 87 G N 0.117 109.150 108.800 0.389 0.000 2.775 87 G HA2 0.128 4.088 3.960 0.000 0.000 0.205 87 G HA3 0.128 4.088 3.960 0.000 0.000 0.205 87 G C 0.074 174.986 174.900 0.020 0.000 0.201 87 G CA 0.096 45.343 45.100 0.245 0.000 1.125 87 G HN 0.854 nan 8.290 nan 0.000 0.534 88 G N 2.686 111.463 108.800 -0.038 0.000 2.139 88 G HA2 0.546 4.506 3.960 0.000 0.000 0.315 88 G HA3 0.546 4.506 3.960 0.000 0.000 0.315 88 G C -0.136 174.770 174.900 0.010 0.000 1.599 88 G CA -0.663 44.344 45.100 -0.155 0.000 0.960 88 G HN 0.751 nan 8.290 nan 0.000 0.615 89 R N -0.232 120.233 120.500 -0.059 0.000 2.822 89 R HA 0.542 4.882 4.340 0.000 0.000 0.277 89 R C -0.342 175.995 176.300 0.062 0.000 1.102 89 R CA -0.340 55.747 56.100 -0.022 0.000 1.207 89 R CB 0.970 31.228 30.300 -0.070 0.000 1.139 89 R HN 0.273 nan 8.270 nan 0.000 0.557 90 V N 2.027 121.942 119.914 0.001 0.000 2.443 90 V HA 0.046 4.166 4.120 0.000 0.000 0.272 90 V C 0.664 176.726 176.094 -0.055 0.000 1.002 90 V CA -0.630 61.630 62.300 -0.066 0.000 0.840 90 V CB 1.156 32.876 31.823 -0.171 0.000 1.042 90 V HN 0.729 nan 8.190 nan 0.000 0.446 91 K N 2.641 123.012 120.400 -0.048 0.000 2.207 91 K HA -0.245 4.075 4.320 0.000 0.000 0.208 91 K C 1.173 177.757 176.600 -0.025 0.000 1.046 91 K CA 2.380 58.647 56.287 -0.033 0.000 0.929 91 K CB 0.064 32.545 32.500 -0.031 0.000 0.720 91 K HN 0.631 nan 8.250 nan 0.000 0.463 92 D N -0.772 119.608 120.400 -0.034 0.000 2.348 92 D HA 0.092 4.732 4.640 0.000 0.000 0.211 92 D C -0.295 176.009 176.300 0.006 0.000 0.998 92 D CA 0.491 54.483 54.000 -0.013 0.000 0.873 92 D CB 0.273 41.066 40.800 -0.012 0.000 0.925 92 D HN 0.210 nan 8.370 nan 0.000 0.524 93 L N 1.240 122.469 121.223 0.009 0.000 2.401 93 L HA 0.421 4.761 4.340 0.000 0.000 0.263 93 L C -2.528 174.359 176.870 0.029 0.000 1.004 93 L CA -1.925 52.936 54.840 0.034 0.000 0.881 93 L CB 1.777 43.878 42.059 0.071 0.000 1.219 93 L HN -0.378 nan 8.230 nan 0.000 0.441 94 P HA 0.099 nan 4.420 nan 0.000 0.269 94 P C 1.024 178.345 177.300 0.035 0.000 1.217 94 P CA 0.532 63.644 63.100 0.021 0.000 0.783 94 P CB 0.769 32.480 31.700 0.017 0.000 0.898 95 G N -0.104 108.718 108.800 0.038 0.000 2.168 95 G HA2 -0.197 3.763 3.960 0.000 0.000 0.263 95 G HA3 -0.197 3.763 3.960 0.000 0.000 0.263 95 G C -0.134 174.819 174.900 0.089 0.000 0.977 95 G CA 0.070 45.206 45.100 0.060 0.000 0.659 95 G HN 0.507 nan 8.290 nan 0.000 0.533 96 V N 0.047 120.006 119.914 0.074 0.000 2.305 96 V HA 0.529 4.649 4.120 0.000 0.000 0.275 96 V C 0.638 176.766 176.094 0.056 0.000 1.020 96 V CA -0.572 61.794 62.300 0.111 0.000 0.811 96 V CB 1.155 33.047 31.823 0.115 0.000 1.031 96 V HN 0.315 nan 8.190 nan 0.000 0.439 97 R N 2.858 123.351 120.500 -0.012 0.000 2.700 97 R HA 0.496 4.836 4.340 0.000 0.000 0.377 97 R C -1.217 174.676 176.300 -0.679 0.000 1.130 97 R CA -0.077 55.813 56.100 -0.350 0.000 1.055 97 R CB 0.458 30.443 30.300 -0.525 0.000 1.387 97 R HN 0.668 nan 8.270 nan 0.000 0.580 98 Y N -1.986 118.417 120.300 0.172 0.000 2.558 98 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 98 Y C -0.228 175.872 175.900 0.332 0.000 1.125 98 Y CA -1.355 56.873 58.100 0.212 0.000 1.039 98 Y CB 1.155 39.692 38.460 0.129 0.000 1.331 98 Y HN -0.006 nan 8.280 nan 0.000 0.456 99 H N 1.157 120.380 119.070 0.255 0.000 2.616 99 H HA 0.632 5.188 4.556 0.000 0.000 0.353 99 H C -0.652 174.779 175.328 0.171 0.000 1.170 99 H CA -1.002 55.175 56.048 0.216 0.000 1.212 99 H CB 1.498 31.357 29.762 0.161 0.000 1.653 99 H HN 0.542 nan 8.280 nan 0.000 0.537 100 I N 1.304 122.005 120.570 0.217 0.000 2.499 100 I HA 0.116 4.286 4.170 0.000 0.000 0.296 100 I C -0.154 176.033 176.117 0.117 0.000 0.992 100 I CA -0.832 60.547 61.300 0.132 0.000 1.297 100 I CB 1.340 39.377 38.000 0.061 0.000 1.410 100 I HN 0.149 nan 8.210 nan 0.000 0.507 101 V N 7.063 127.014 119.914 0.062 0.000 2.356 101 V HA 0.178 4.298 4.120 0.000 0.000 0.258 101 V C 0.505 176.597 176.094 -0.003 0.000 1.065 101 V CA -0.528 61.767 62.300 -0.009 0.000 0.935 101 V CB 0.043 31.789 31.823 -0.129 0.000 1.061 101 V HN 0.591 nan 8.190 nan 0.000 0.484 102 R N 4.277 124.788 120.500 0.017 0.000 2.345 102 R HA 0.409 4.749 4.340 0.000 0.000 0.331 102 R C 1.190 177.499 176.300 0.015 0.000 1.067 102 R CA 0.682 56.810 56.100 0.048 0.000 0.962 102 R CB 0.281 30.651 30.300 0.117 0.000 0.987 102 R HN 1.011 nan 8.270 nan 0.000 0.451 103 G N 1.497 110.299 108.800 0.003 0.000 2.738 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.195 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.195 103 G C -0.227 174.629 174.900 -0.074 0.000 1.001 103 G CA -0.606 44.479 45.100 -0.026 0.000 0.759 103 G HN 0.377 nan 8.290 nan 0.000 0.494 104 V N 1.676 121.529 119.914 -0.103 0.000 2.513 104 V HA 0.753 4.873 4.120 0.000 0.000 0.299 104 V C 0.774 176.812 176.094 -0.092 0.000 1.035 104 V CA -0.202 61.960 62.300 -0.229 0.000 0.889 104 V CB 0.526 32.113 31.823 -0.392 0.000 0.988 104 V HN 0.542 nan 8.190 nan 0.000 0.440 105 Y N 1.423 121.708 120.300 -0.026 0.000 2.904 105 Y HA -0.371 4.179 4.550 0.000 0.000 0.466 105 Y C 1.519 177.418 175.900 -0.002 0.000 1.202 105 Y CA 0.979 59.072 58.100 -0.012 0.000 2.491 105 Y CB -1.018 37.435 38.460 -0.012 0.000 1.237 105 Y HN 0.600 nan 8.280 nan 0.000 0.633 106 D N 0.776 121.311 120.400 0.225 0.000 2.289 106 D HA 0.166 4.806 4.640 0.000 0.000 0.207 106 D C 0.629 176.987 176.300 0.097 0.000 0.966 106 D CA 1.107 55.178 54.000 0.118 0.000 0.868 106 D CB -0.348 40.503 40.800 0.086 0.000 0.943 106 D HN 0.516 nan 8.370 nan 0.000 0.514 107 A N 1.133 124.017 122.820 0.107 0.000 2.655 107 A HA 0.476 4.796 4.320 0.000 0.000 0.297 107 A C 0.606 178.231 177.584 0.069 0.000 1.461 107 A CA -0.241 51.849 52.037 0.089 0.000 1.146 107 A CB -0.559 18.492 19.000 0.084 0.000 1.108 107 A HN 0.136 nan 8.150 nan 0.000 0.550 108 A N 2.868 125.726 122.820 0.062 0.000 2.540 108 A HA 0.486 4.806 4.320 0.000 0.000 0.239 108 A C 1.155 178.772 177.584 0.055 0.000 1.061 108 A CA 0.366 52.431 52.037 0.046 0.000 0.758 108 A CB -0.145 18.876 19.000 0.034 0.000 0.991 108 A HN 1.566 nan 8.150 nan 0.000 0.502 109 G N 0.692 109.520 108.800 0.046 0.000 2.732 109 G HA2 0.393 4.353 3.960 0.000 0.000 0.244 109 G HA3 0.393 4.353 3.960 0.000 0.000 0.244 109 G C 0.339 175.287 174.900 0.079 0.000 1.226 109 G CA -0.224 44.915 45.100 0.065 0.000 0.860 109 G HN 0.876 nan 8.290 nan 0.000 0.583 110 V N 0.280 120.265 119.914 0.118 0.000 3.432 110 V HA 0.208 4.328 4.120 0.000 0.000 0.304 110 V C 0.592 176.715 176.094 0.049 0.000 1.107 110 V CA 0.367 62.722 62.300 0.091 0.000 1.153 110 V CB 0.955 32.838 31.823 0.099 0.000 1.072 110 V HN 0.746 nan 8.190 nan 0.000 0.485 111 K N 0.548 120.960 120.400 0.020 0.000 2.435 111 K HA 0.466 4.786 4.320 0.000 0.000 0.251 111 K C -0.724 175.873 176.600 -0.005 0.000 0.954 111 K CA -0.767 55.525 56.287 0.009 0.000 0.820 111 K CB 1.448 33.951 32.500 0.006 0.000 1.292 111 K HN 0.623 nan 8.250 nan 0.000 0.436 112 D N 0.961 121.359 120.400 -0.003 0.000 2.907 112 D HA -0.163 4.477 4.640 0.000 0.000 0.226 112 D C -0.612 175.679 176.300 -0.015 0.000 1.141 112 D CA 0.903 54.898 54.000 -0.009 0.000 0.779 112 D CB -0.346 40.447 40.800 -0.013 0.000 1.095 112 D HN 0.309 nan 8.370 nan 0.000 0.430 113 R N 0.066 120.560 120.500 -0.009 0.000 2.573 113 R HA 0.423 4.763 4.340 0.000 0.000 0.272 113 R C 1.404 177.705 176.300 0.002 0.000 1.009 113 R CA -0.323 55.769 56.100 -0.014 0.000 1.059 113 R CB 1.279 31.579 30.300 -0.000 0.000 1.112 113 R HN -0.089 nan 8.270 nan 0.000 0.517 114 K N 0.825 121.227 120.400 0.003 0.000 2.703 114 K HA 0.159 4.479 4.320 0.000 0.000 0.196 114 K C 1.121 177.734 176.600 0.021 0.000 1.457 114 K CA 0.060 56.353 56.287 0.011 0.000 1.115 114 K CB 0.074 32.576 32.500 0.004 0.000 1.661 114 K HN 0.265 nan 8.250 nan 0.000 0.552 115 K N 1.822 122.233 120.400 0.020 0.000 2.005 115 K HA 0.102 4.422 4.320 0.000 0.000 0.209 115 K C 0.986 177.624 176.600 0.063 0.000 1.033 115 K CA 0.614 56.921 56.287 0.033 0.000 1.012 115 K CB -0.866 31.649 32.500 0.026 0.000 1.106 115 K HN -0.114 nan 8.250 nan 0.000 0.452 116 S N 2.724 118.482 115.700 0.096 0.000 3.844 116 S HA 0.049 4.519 4.470 0.000 0.000 0.193 116 S C 1.242 175.972 174.600 0.217 0.000 1.255 116 S CA 0.079 58.372 58.200 0.156 0.000 1.028 116 S CB -0.520 62.816 63.200 0.227 0.000 1.436 116 S HN 0.203 nan 8.310 nan 0.000 0.442 117 R N 0.748 121.329 120.500 0.136 0.000 2.148 117 R HA -0.056 4.284 4.340 0.000 0.000 0.227 117 R C 2.197 178.559 176.300 0.102 0.000 1.103 117 R CA 1.029 57.208 56.100 0.133 0.000 0.983 117 R CB -0.384 29.961 30.300 0.075 0.000 0.874 117 R HN 0.374 nan 8.270 nan 0.000 0.451 118 S N 1.050 116.787 115.700 0.061 0.000 2.359 118 S HA -0.135 4.335 4.470 0.000 0.000 0.223 118 S C 0.693 175.279 174.600 -0.024 0.000 1.039 118 S CA 1.431 59.640 58.200 0.015 0.000 1.042 118 S CB -0.067 63.136 63.200 0.005 0.000 0.915 118 S HN 0.208 nan 8.310 nan 0.000 0.439 119 K N -0.229 120.131 120.400 -0.067 0.000 2.138 119 K HA 0.326 4.646 4.320 0.000 0.000 0.251 119 K C 0.062 176.522 176.600 -0.234 0.000 1.015 119 K CA -0.170 55.937 56.287 -0.299 0.000 0.917 119 K CB -0.193 31.963 32.500 -0.572 0.000 1.021 119 K HN 0.315 nan 8.250 nan 0.000 0.485 120 Y N -1.244 119.082 120.300 0.043 0.000 4.798 120 Y HA -0.254 4.296 4.550 0.000 0.000 0.237 120 Y C 1.169 177.081 175.900 0.020 0.000 1.017 120 Y CA 0.402 58.526 58.100 0.040 0.000 2.010 120 Y CB -2.264 36.221 38.460 0.042 0.000 1.582 120 Y HN 0.921 nan 8.280 nan 0.000 0.621 121 G N 1.325 110.162 108.800 0.061 0.000 2.485 121 G HA2 -0.323 3.637 3.960 0.000 0.000 0.320 121 G HA3 -0.323 3.637 3.960 0.000 0.000 0.320 121 G C 0.524 175.452 174.900 0.047 0.000 0.882 121 G CA 1.088 46.207 45.100 0.031 0.000 0.878 121 G HN 1.071 nan 8.290 nan 0.000 0.509 122 T N -2.355 112.246 114.554 0.079 0.000 2.884 122 T HA 0.521 4.871 4.350 0.000 0.000 0.298 122 T C 1.500 176.222 174.700 0.037 0.000 0.998 122 T CA -0.334 61.801 62.100 0.057 0.000 1.124 122 T CB 1.910 70.818 68.868 0.066 0.000 0.931 122 T HN 0.140 nan 8.240 nan 0.000 0.531 123 K N 2.141 122.555 120.400 0.022 0.000 2.094 123 K HA 0.053 4.373 4.320 0.000 0.000 0.220 123 K C 0.375 176.984 176.600 0.016 0.000 0.919 123 K CA 0.963 57.258 56.287 0.014 0.000 1.034 123 K CB -0.410 32.094 32.500 0.008 0.000 0.810 123 K HN 0.747 nan 8.250 nan 0.000 0.603 124 K N 1.369 121.776 120.400 0.012 0.000 2.588 124 K HA 0.221 4.541 4.320 0.000 0.000 0.250 124 K C -2.812 173.794 176.600 0.009 0.000 0.972 124 K CA -1.594 54.700 56.287 0.012 0.000 0.821 124 K CB 1.361 33.866 32.500 0.009 0.000 1.249 124 K HN 0.073 nan 8.250 nan 0.000 0.442 125 P HA -0.039 nan 4.420 nan 0.000 0.264 125 P C -0.934 176.369 177.300 0.005 0.000 1.173 125 P CA 0.004 63.108 63.100 0.007 0.000 0.761 125 P CB 0.430 32.134 31.700 0.007 0.000 0.794 126 K N 1.023 121.426 120.400 0.004 0.000 3.041 126 K HA 0.073 4.393 4.320 0.000 0.000 0.243 126 K C 0.578 177.180 176.600 0.003 0.000 1.167 126 K CA -0.123 56.166 56.287 0.003 0.000 1.235 126 K CB -0.574 31.927 32.500 0.002 0.000 1.205 126 K HN 0.509 nan 8.250 nan 0.000 0.448 127 E N 0.579 120.781 120.200 0.003 0.000 2.653 127 E HA 0.160 4.510 4.350 0.000 0.000 0.264 127 E C -0.014 176.588 176.600 0.002 0.000 0.949 127 E CA 0.077 56.478 56.400 0.003 0.000 0.953 127 E CB 0.313 30.015 29.700 0.003 0.000 0.925 127 E HN 0.224 nan 8.360 nan 0.000 0.475 128 A N 0.000 122.821 122.820 0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.001 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486