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 3fin_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.564 176.600 -0.061 0.000 0.988 18 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 18 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 19 V N 1.975 121.913 119.914 0.040 0.000 0.657 19 V HA -0.500 3.620 4.120 -0.000 0.000 0.092 19 V C 1.486 177.700 176.094 0.199 0.000 1.253 19 V CA 3.126 65.516 62.300 0.150 0.000 3.207 19 V CB -2.086 29.918 31.823 0.302 0.000 0.436 19 V HN 0.919 nan 8.190 nan 0.000 0.427 20 Y N 0.938 121.241 120.300 0.004 0.000 2.740 20 Y HA 0.659 5.209 4.550 -0.000 0.000 0.257 20 Y C 0.821 176.724 175.900 0.005 0.000 1.064 20 Y CA 0.707 58.810 58.100 0.005 0.000 1.351 20 Y CB -0.384 38.080 38.460 0.006 0.000 1.439 20 Y HN 0.773 nan 8.280 nan 0.000 0.488 21 T N -1.340 112.648 114.554 -0.943 0.000 2.769 21 T HA 0.573 4.923 4.350 -0.000 0.000 0.306 21 T C -1.393 172.831 174.700 -0.793 0.000 1.400 21 T CA -0.713 61.020 62.100 -0.611 0.000 1.007 21 T CB 1.945 70.640 68.868 -0.288 0.000 1.392 21 T HN 0.179 nan 8.240 nan 0.000 0.500 22 I N 2.385 122.730 120.570 -0.375 0.000 2.926 22 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 22 I C 0.625 176.662 176.117 -0.133 0.000 1.463 22 I CA -0.538 60.613 61.300 -0.248 0.000 0.892 22 I CB 0.326 38.223 38.000 -0.171 0.000 1.874 22 I HN 0.798 nan 8.210 nan 0.000 0.620 23 D N 1.802 122.140 120.400 -0.103 0.000 2.172 23 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 23 D C 1.506 177.786 176.300 -0.033 0.000 0.999 23 D CA 1.626 55.598 54.000 -0.047 0.000 0.856 23 D CB 0.472 41.270 40.800 -0.002 0.000 0.934 23 D HN 0.572 nan 8.370 nan 0.000 0.453 24 E N 0.526 120.712 120.200 -0.024 0.000 2.274 24 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 24 E C 1.996 178.583 176.600 -0.021 0.000 0.996 24 E CA 0.500 56.893 56.400 -0.012 0.000 0.840 24 E CB 0.041 29.742 29.700 0.002 0.000 0.772 24 E HN 0.186 nan 8.360 nan 0.000 0.491 25 A N 1.047 123.845 122.820 -0.038 0.000 2.084 25 A HA -0.077 4.243 4.320 -0.000 0.000 0.221 25 A C 1.801 179.366 177.584 -0.031 0.000 1.161 25 A CA 1.202 53.217 52.037 -0.038 0.000 0.653 25 A CB -0.506 18.462 19.000 -0.054 0.000 0.802 25 A HN 0.294 nan 8.150 nan 0.000 0.457 26 A N 0.833 123.634 122.820 -0.032 0.000 3.046 26 A HA 0.390 4.710 4.320 -0.000 0.000 0.259 26 A C 0.819 178.394 177.584 -0.015 0.000 1.843 26 A CA -0.056 51.964 52.037 -0.029 0.000 1.451 26 A CB -0.854 18.123 19.000 -0.038 0.000 1.025 26 A HN 0.713 nan 8.150 nan 0.000 0.625 35 A N 2.191 125.023 122.820 0.019 0.000 3.854 35 A HA 0.420 4.740 4.320 -0.000 0.000 0.202 35 A C -0.939 176.667 177.584 0.037 0.000 1.591 35 A CA 0.792 52.843 52.037 0.024 0.000 1.092 35 A CB -1.378 17.634 19.000 0.020 0.000 0.786 35 A HN 1.136 nan 8.150 nan 0.000 0.373 36 K N -0.820 119.614 120.400 0.057 0.000 1.761 36 K HA 0.746 5.066 4.320 -0.000 0.000 0.275 36 K C -0.453 176.250 176.600 0.171 0.000 0.950 36 K CA -0.199 56.140 56.287 0.086 0.000 0.951 36 K CB 0.007 32.554 32.500 0.079 0.000 2.864 36 K HN 0.803 nan 8.250 nan 0.000 1.032 37 F N 3.173 123.116 119.950 -0.013 0.000 2.490 37 F HA 0.091 4.618 4.527 0.000 0.000 0.357 37 F C -0.236 175.552 175.800 -0.020 0.000 1.166 37 F CA -0.459 57.532 58.000 -0.016 0.000 1.116 37 F CB 0.372 39.363 39.000 -0.015 0.000 1.171 37 F HN 0.296 nan 8.300 nan 0.000 0.576 38 D N 6.730 127.189 120.400 0.099 0.000 2.541 38 D HA -0.034 4.606 4.640 -0.000 0.000 0.231 38 D C 0.683 176.796 176.300 -0.312 0.000 1.163 38 D CA 0.504 54.450 54.000 -0.090 0.000 1.077 38 D CB 0.410 41.197 40.800 -0.022 0.000 1.110 38 D HN 0.722 nan 8.370 nan 0.000 0.499 39 E N -0.358 119.592 120.200 -0.417 0.000 2.472 39 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 39 E C 0.958 177.414 176.600 -0.240 0.000 1.033 39 E CA 0.092 56.222 56.400 -0.450 0.000 0.886 39 E CB 0.433 29.842 29.700 -0.485 0.000 0.944 39 E HN 0.057 nan 8.360 nan 0.000 0.492 40 T N 2.050 116.498 114.554 -0.177 0.000 4.508 40 T HA 0.165 4.515 4.350 -0.000 0.000 0.232 40 T C -0.283 174.339 174.700 -0.130 0.000 1.027 40 T CA -0.402 61.624 62.100 -0.123 0.000 0.999 40 T CB -0.915 67.901 68.868 -0.085 0.000 1.402 40 T HN -0.126 nan 8.240 nan 0.000 1.003 41 V N 1.650 121.478 119.914 -0.144 0.000 2.715 41 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 41 V C -0.202 175.803 176.094 -0.148 0.000 1.054 41 V CA -1.133 61.082 62.300 -0.143 0.000 0.928 41 V CB 2.049 33.793 31.823 -0.130 0.000 1.007 41 V HN 0.569 nan 8.190 nan 0.000 0.437 42 E N 1.218 121.306 120.200 -0.186 0.000 2.456 42 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 42 E C -1.895 174.612 176.600 -0.155 0.000 1.034 42 E CA -0.922 55.365 56.400 -0.189 0.000 0.846 42 E CB 2.716 32.218 29.700 -0.330 0.000 1.460 42 E HN 0.432 nan 8.360 nan 0.000 0.463 43 V N 1.511 121.396 119.914 -0.049 0.000 2.304 43 V HA 0.235 4.355 4.120 -0.000 0.000 0.278 43 V C -0.296 175.905 176.094 0.178 0.000 1.018 43 V CA -0.307 62.011 62.300 0.028 0.000 0.814 43 V CB 0.625 32.471 31.823 0.040 0.000 1.021 43 V HN 0.686 nan 8.190 nan 0.000 0.440 44 H N 2.559 121.622 119.070 -0.011 0.000 2.528 44 H HA 0.440 4.996 4.556 -0.000 0.000 0.282 44 H C 1.201 176.525 175.328 -0.007 0.000 1.097 44 H CA -0.185 55.857 56.048 -0.009 0.000 1.121 44 H CB 0.983 30.738 29.762 -0.012 0.000 1.590 44 H HN 0.734 nan 8.280 nan 0.000 0.553 45 A N 1.797 124.678 122.820 0.103 0.000 2.540 45 A HA 0.012 4.332 4.320 -0.000 0.000 0.239 45 A C 0.781 178.384 177.584 0.030 0.000 1.061 45 A CA -0.065 52.003 52.037 0.052 0.000 0.758 45 A CB 0.431 19.454 19.000 0.037 0.000 0.991 45 A HN 0.227 nan 8.150 nan 0.000 0.502 46 K N 0.045 120.454 120.400 0.016 0.000 2.293 46 K HA 0.343 4.663 4.320 -0.000 0.000 0.248 46 K C 0.575 177.176 176.600 0.001 0.000 1.094 46 K CA 0.583 56.871 56.287 0.001 0.000 0.824 46 K CB -0.240 32.260 32.500 -0.001 0.000 1.106 46 K HN 0.841 nan 8.250 nan 0.000 0.514 47 L N -5.095 116.126 121.223 -0.004 0.000 2.619 47 L HA 0.762 5.102 4.340 -0.000 0.000 0.239 47 L C -0.255 176.613 176.870 -0.003 0.000 1.118 47 L CA -1.131 53.708 54.840 -0.002 0.000 1.146 47 L CB 1.314 43.370 42.059 -0.006 0.000 1.596 47 L HN 0.543 nan 8.230 nan 0.000 0.408 48 G N 0.197 108.995 108.800 -0.003 0.000 2.760 48 G HA2 0.607 4.567 3.960 -0.000 0.000 0.296 48 G HA3 0.607 4.567 3.960 -0.000 0.000 0.296 48 G C -1.033 173.865 174.900 -0.004 0.000 1.427 48 G CA -0.620 44.478 45.100 -0.003 0.000 1.109 48 G HN 0.448 nan 8.290 nan 0.000 0.553 49 I N 0.735 121.302 120.570 -0.004 0.000 3.584 49 I HA 0.021 4.191 4.170 -0.000 0.000 0.260 49 I C 0.355 176.470 176.117 -0.003 0.000 1.324 49 I CA -0.013 61.284 61.300 -0.005 0.000 1.251 49 I CB 0.380 38.377 38.000 -0.005 0.000 1.388 49 I HN 0.360 nan 8.210 nan 0.000 0.665 50 D N 2.904 123.303 120.400 -0.003 0.000 2.316 50 D HA 0.221 4.861 4.640 -0.000 0.000 0.245 50 D C -2.259 174.040 176.300 -0.001 0.000 1.171 50 D CA -1.080 52.919 54.000 -0.002 0.000 0.856 50 D CB 0.272 41.070 40.800 -0.002 0.000 1.090 50 D HN 0.200 nan 8.370 nan 0.000 0.476 51 P HA 0.114 nan 4.420 nan 0.000 0.270 51 P C 0.365 177.665 177.300 -0.001 0.000 1.242 51 P CA -0.008 63.091 63.100 -0.001 0.000 0.768 51 P CB 0.728 32.428 31.700 -0.000 0.000 0.820 52 R N 1.811 122.310 120.500 -0.001 0.000 4.063 52 R HA -0.231 4.109 4.340 -0.000 0.000 0.274 52 R C -0.167 176.132 176.300 -0.001 0.000 0.242 52 R CA 0.728 56.828 56.100 -0.001 0.000 0.950 52 R CB -1.249 29.051 30.300 -0.000 0.000 1.029 52 R HN 0.452 nan 8.270 nan 0.000 0.546 53 R N 1.862 122.362 120.500 -0.001 0.000 2.346 53 R HA 0.405 4.745 4.340 -0.000 0.000 0.309 53 R C -0.689 175.610 176.300 -0.000 0.000 1.119 53 R CA 0.139 56.239 56.100 -0.001 0.000 1.112 53 R CB 1.465 31.765 30.300 -0.000 0.000 1.132 53 R HN 0.579 nan 8.270 nan 0.000 0.538 54 S N 0.552 116.251 115.700 -0.001 0.000 2.755 54 S HA 0.549 5.019 4.470 -0.000 0.000 0.286 54 S C -1.206 173.394 174.600 -0.001 0.000 1.207 54 S CA -0.889 57.310 58.200 -0.001 0.000 0.892 54 S CB 2.068 65.268 63.200 -0.000 0.000 1.240 54 S HN 0.452 nan 8.310 nan 0.000 0.525 55 D N -0.444 119.955 120.400 -0.001 0.000 4.461 55 D HA 0.292 4.932 4.640 -0.000 0.000 0.353 55 D C -1.092 175.207 176.300 -0.001 0.000 1.668 55 D CA -0.422 53.577 54.000 -0.001 0.000 0.985 55 D CB 0.054 40.853 40.800 -0.002 0.000 1.496 55 D HN 0.653 nan 8.370 nan 0.000 0.647 56 Q N -0.868 118.931 119.800 -0.001 0.000 3.022 56 Q HA 0.624 4.964 4.340 -0.000 0.000 0.313 56 Q C -1.091 174.909 176.000 0.001 0.000 1.018 56 Q CA -0.906 54.897 55.803 0.000 0.000 0.799 56 Q CB 2.292 31.030 28.738 -0.001 0.000 1.498 56 Q HN 0.493 nan 8.270 nan 0.000 0.494 57 N N -0.070 118.631 118.700 0.002 0.000 7.125 57 N HA 0.016 4.756 4.740 -0.000 0.000 0.098 57 N C -1.863 173.650 175.510 0.005 0.000 0.914 57 N CA -0.010 53.042 53.050 0.003 0.000 1.248 57 N CB 0.846 39.335 38.487 0.003 0.000 1.306 57 N HN 0.377 nan 8.380 nan 0.000 1.287 58 V N 2.636 122.553 119.914 0.006 0.000 2.530 58 V HA 0.535 4.655 4.120 -0.000 0.000 0.282 58 V C 1.050 177.148 176.094 0.008 0.000 1.048 58 V CA -0.698 61.606 62.300 0.008 0.000 0.997 58 V CB 0.562 32.390 31.823 0.009 0.000 0.987 58 V HN 0.417 nan 8.190 nan 0.000 0.477 59 R N 3.469 123.974 120.500 0.008 0.000 2.473 59 R HA 0.136 4.476 4.340 -0.000 0.000 0.315 59 R C 0.942 177.247 176.300 0.009 0.000 0.972 59 R CA 0.507 56.612 56.100 0.008 0.000 1.047 59 R CB -0.162 30.143 30.300 0.008 0.000 0.932 59 R HN 1.089 nan 8.270 nan 0.000 0.411 60 G N 2.684 111.489 108.800 0.008 0.000 2.150 60 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.250 60 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.250 60 G C 0.369 175.275 174.900 0.009 0.000 1.179 60 G CA 0.555 45.660 45.100 0.008 0.000 0.934 60 G HN 0.860 nan 8.290 nan 0.000 0.453 61 T N -2.202 112.359 114.554 0.011 0.000 3.580 61 T HA -0.250 4.100 4.350 -0.000 0.000 0.402 61 T C 0.292 175.000 174.700 0.013 0.000 0.765 61 T CA 0.104 62.211 62.100 0.012 0.000 2.064 61 T CB -2.360 66.515 68.868 0.012 0.000 1.724 61 T HN 1.286 nan 8.240 nan 0.000 0.719 62 V N 3.082 123.004 119.914 0.014 0.000 2.519 62 V HA 0.071 4.191 4.120 -0.000 0.000 0.258 62 V C 2.365 178.468 176.094 0.015 0.000 0.989 62 V CA 0.710 63.019 62.300 0.014 0.000 1.170 62 V CB -1.516 30.317 31.823 0.016 0.000 1.066 62 V HN 1.264 nan 8.190 nan 0.000 0.469 63 S N 4.450 120.157 115.700 0.011 0.000 2.206 63 S HA -0.344 4.126 4.470 -0.000 0.000 0.454 63 S C 0.850 175.458 174.600 0.014 0.000 1.033 63 S CA 1.334 59.540 58.200 0.009 0.000 2.646 63 S CB -0.711 62.491 63.200 0.003 0.000 1.946 63 S HN 1.332 nan 8.310 nan 0.000 0.522 64 L N 0.744 121.974 121.223 0.012 0.000 2.041 64 L HA -0.058 4.282 4.340 -0.000 0.000 0.469 64 L C -1.874 174.991 176.870 -0.007 0.000 1.003 64 L CA 0.709 55.562 54.840 0.021 0.000 1.241 64 L CB -0.830 41.260 42.059 0.052 0.000 1.215 64 L HN 0.555 nan 8.230 nan 0.000 0.624 65 P HA 0.035 nan 4.420 nan 0.000 0.258 65 P C 0.198 177.307 177.300 -0.319 0.000 1.319 65 P CA 0.766 63.759 63.100 -0.178 0.000 0.785 65 P CB 0.095 31.663 31.700 -0.221 0.000 1.252 66 H N -1.695 117.381 119.070 0.009 0.000 2.869 66 H HA 0.521 5.077 4.556 -0.000 0.000 0.342 66 H C 1.045 176.379 175.328 0.010 0.000 1.250 66 H CA -0.198 55.856 56.048 0.011 0.000 1.217 66 H CB 1.723 31.490 29.762 0.008 0.000 1.917 66 H HN -0.078 nan 8.280 nan 0.000 0.586 67 G N -0.807 108.106 108.800 0.189 0.000 2.695 67 G HA2 0.173 4.133 3.960 -0.000 0.000 0.205 67 G HA3 0.173 4.133 3.960 -0.000 0.000 0.205 67 G C 0.602 175.544 174.900 0.069 0.000 1.068 67 G CA 0.217 45.376 45.100 0.098 0.000 0.842 67 G HN 0.570 nan 8.290 nan 0.000 0.628 68 L N -0.798 120.459 121.223 0.056 0.000 5.134 68 L HA -0.237 4.103 4.340 -0.000 0.000 0.407 68 L C 1.657 178.548 176.870 0.034 0.000 0.869 68 L CA 0.750 55.593 54.840 0.006 0.000 1.827 68 L CB -1.516 40.539 42.059 -0.007 0.000 1.501 68 L HN 1.002 nan 8.230 nan 0.000 0.610 69 G N 0.427 109.257 108.800 0.050 0.000 2.295 69 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 69 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 69 G C 0.078 175.010 174.900 0.055 0.000 1.055 69 G CA 0.718 45.852 45.100 0.057 0.000 0.922 69 G HN 0.243 nan 8.290 nan 0.000 0.503 70 K N -0.396 120.029 120.400 0.042 0.000 2.138 70 K HA 0.444 4.764 4.320 -0.000 0.000 0.263 70 K C 0.319 176.940 176.600 0.036 0.000 0.965 70 K CA -0.977 55.332 56.287 0.038 0.000 0.868 70 K CB 1.717 34.233 32.500 0.026 0.000 1.083 70 K HN 0.228 nan 8.250 nan 0.000 0.443 71 Q N 2.317 122.140 119.800 0.038 0.000 3.041 71 Q HA 0.131 4.471 4.340 -0.000 0.000 0.372 71 Q C -0.777 175.246 176.000 0.038 0.000 1.241 71 Q CA -0.269 55.556 55.803 0.037 0.000 1.010 71 Q CB -0.395 28.367 28.738 0.041 0.000 1.467 71 Q HN 0.355 nan 8.270 nan 0.000 0.462 72 V N 2.183 122.116 119.914 0.033 0.000 2.790 72 V HA -0.163 3.957 4.120 -0.000 0.000 0.304 72 V C 0.900 177.017 176.094 0.038 0.000 1.142 72 V CA 0.889 63.208 62.300 0.031 0.000 1.282 72 V CB 0.169 32.007 31.823 0.026 0.000 0.877 72 V HN 0.534 nan 8.190 nan 0.000 0.504 73 R N 3.192 123.716 120.500 0.040 0.000 4.390 73 R HA 0.236 4.576 4.340 -0.000 0.000 0.229 73 R C -0.546 175.782 176.300 0.047 0.000 1.674 73 R CA -0.386 55.746 56.100 0.053 0.000 1.526 73 R CB 0.042 30.371 30.300 0.048 0.000 1.418 73 R HN 0.581 nan 8.270 nan 0.000 0.790 74 V N 2.839 122.777 119.914 0.041 0.000 2.509 74 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 74 V C 0.668 176.786 176.094 0.040 0.000 1.014 74 V CA 0.348 62.668 62.300 0.034 0.000 1.127 74 V CB 0.340 32.179 31.823 0.027 0.000 0.925 74 V HN 0.492 nan 8.190 nan 0.000 0.480 75 L N 5.617 126.861 121.223 0.034 0.000 2.312 75 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 75 L C 0.336 177.223 176.870 0.028 0.000 1.070 75 L CA -0.334 54.527 54.840 0.036 0.000 0.805 75 L CB 1.169 43.246 42.059 0.030 0.000 1.174 75 L HN 0.722 nan 8.230 nan 0.000 0.434 76 A N 6.320 129.157 122.820 0.029 0.000 2.285 76 A HA 0.319 4.639 4.320 -0.000 0.000 0.310 76 A C 0.110 177.706 177.584 0.020 0.000 1.266 76 A CA -0.572 51.478 52.037 0.021 0.000 0.832 76 A CB 0.725 19.736 19.000 0.018 0.000 1.163 76 A HN 0.793 nan 8.150 nan 0.000 0.499 77 I N 3.449 124.028 120.570 0.016 0.000 2.872 77 I HA 0.145 4.315 4.170 -0.000 0.000 0.278 77 I C 0.817 176.942 176.117 0.012 0.000 1.005 77 I CA 0.410 61.718 61.300 0.014 0.000 2.196 77 I CB -1.092 36.914 38.000 0.011 0.000 1.438 77 I HN 0.708 nan 8.210 nan 0.000 0.935 78 A N 5.135 127.964 122.820 0.014 0.000 2.918 78 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 78 A C 0.669 178.260 177.584 0.011 0.000 1.936 78 A CA 0.063 52.106 52.037 0.011 0.000 0.878 78 A CB 0.648 19.654 19.000 0.011 0.000 1.828 78 A HN 0.550 nan 8.150 nan 0.000 0.716 79 K N -3.323 117.083 120.400 0.010 0.000 1.725 79 K HA 0.446 4.766 4.320 -0.000 0.000 0.292 79 K C 0.937 177.543 176.600 0.011 0.000 0.876 79 K CA -0.040 56.252 56.287 0.010 0.000 0.564 79 K CB 0.144 32.648 32.500 0.007 0.000 3.053 79 K HN 0.542 nan 8.250 nan 0.000 1.082 80 G N 0.534 109.339 108.800 0.009 0.000 3.126 80 G HA2 0.022 3.982 3.960 -0.000 0.000 0.224 80 G HA3 0.022 3.982 3.960 -0.000 0.000 0.224 80 G C 0.527 175.431 174.900 0.006 0.000 1.142 80 G CA 0.092 45.197 45.100 0.009 0.000 0.759 80 G HN 0.412 nan 8.290 nan 0.000 0.550 81 E N 0.287 120.489 120.200 0.005 0.000 2.201 81 E HA 0.072 4.421 4.350 -0.000 0.000 0.193 81 E C 0.700 177.300 176.600 0.001 0.000 0.957 81 E CA 0.236 56.638 56.400 0.002 0.000 0.858 81 E CB 0.225 29.927 29.700 0.002 0.000 0.816 81 E HN 0.016 nan 8.360 nan 0.000 0.475 82 K N 1.765 122.166 120.400 0.002 0.000 3.006 82 K HA 0.173 4.493 4.320 -0.000 0.000 0.262 82 K C -0.214 176.385 176.600 -0.003 0.000 1.289 82 K CA 0.118 56.405 56.287 -0.001 0.000 1.245 82 K CB 0.301 32.801 32.500 0.001 0.000 1.614 82 K HN 0.116 nan 8.250 nan 0.000 0.322 83 I N 1.220 121.787 120.570 -0.006 0.000 3.064 83 I HA 0.183 4.353 4.170 -0.000 0.000 0.340 83 I C 0.491 176.595 176.117 -0.023 0.000 1.405 83 I CA 0.029 61.323 61.300 -0.011 0.000 0.912 83 I CB -0.046 37.953 38.000 -0.001 0.000 1.993 83 I HN 0.187 nan 8.210 nan 0.000 0.547 84 K N 0.312 120.696 120.400 -0.026 0.000 2.826 84 K HA 0.197 4.517 4.320 -0.000 0.000 0.187 84 K C 1.081 177.660 176.600 -0.034 0.000 1.662 84 K CA 0.017 56.285 56.287 -0.031 0.000 1.307 84 K CB 1.096 33.583 32.500 -0.021 0.000 1.792 84 K HN 0.078 nan 8.250 nan 0.000 0.618 85 E N 0.955 121.139 120.200 -0.026 0.000 2.364 85 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 85 E C 1.699 178.286 176.600 -0.023 0.000 0.888 85 E CA 0.494 56.881 56.400 -0.023 0.000 0.989 85 E CB 0.486 30.177 29.700 -0.015 0.000 0.985 85 E HN 0.231 nan 8.360 nan 0.000 0.499 86 A N 1.552 124.360 122.820 -0.019 0.000 2.131 86 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 86 A C 1.743 179.313 177.584 -0.024 0.000 1.158 86 A CA 1.409 53.437 52.037 -0.014 0.000 0.665 86 A CB -0.317 18.680 19.000 -0.005 0.000 0.795 86 A HN 0.167 nan 8.150 nan 0.000 0.460 87 E N -0.571 119.601 120.200 -0.048 0.000 2.216 87 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 87 E C 0.326 176.886 176.600 -0.068 0.000 0.973 87 E CA 0.390 56.740 56.400 -0.082 0.000 0.851 87 E CB 0.122 29.733 29.700 -0.149 0.000 0.804 87 E HN 0.667 nan 8.360 nan 0.000 0.477 88 E N 0.173 120.342 120.200 -0.051 0.000 2.464 88 E HA 0.300 4.650 4.350 -0.000 0.000 0.260 88 E C -0.111 176.476 176.600 -0.022 0.000 1.318 88 E CA -0.238 56.139 56.400 -0.037 0.000 1.571 88 E CB 1.103 30.782 29.700 -0.036 0.000 1.525 88 E HN 0.130 nan 8.360 nan 0.000 0.449 89 A N 0.046 122.856 122.820 -0.017 0.000 2.653 89 A HA 0.485 4.805 4.320 -0.000 0.000 0.248 89 A C 1.252 178.835 177.584 -0.002 0.000 1.211 89 A CA 0.253 52.286 52.037 -0.008 0.000 0.991 89 A CB 0.715 19.712 19.000 -0.006 0.000 1.252 89 A HN 0.415 nan 8.150 nan 0.000 0.593 90 G N -1.576 107.223 108.800 -0.002 0.000 2.234 90 G HA2 0.382 4.342 3.960 -0.000 0.000 0.153 90 G HA3 0.382 4.342 3.960 -0.000 0.000 0.153 90 G C 0.189 175.095 174.900 0.011 0.000 1.013 90 G CA 0.092 45.196 45.100 0.006 0.000 0.712 90 G HN 1.522 nan 8.290 nan 0.000 0.491 91 A N 0.528 123.352 122.820 0.006 0.000 2.320 91 A HA 0.704 5.024 4.320 -0.000 0.000 0.334 91 A C 1.177 178.771 177.584 0.017 0.000 1.147 91 A CA 0.505 52.553 52.037 0.019 0.000 0.820 91 A CB 0.915 19.926 19.000 0.019 0.000 1.218 91 A HN 0.315 nan 8.150 nan 0.000 0.482 92 D N -0.070 120.370 120.400 0.065 0.000 2.110 92 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 92 D C -0.225 176.134 176.300 0.099 0.000 0.975 92 D CA 1.477 55.548 54.000 0.118 0.000 0.839 92 D CB -0.106 40.816 40.800 0.204 0.000 0.996 92 D HN 0.469 nan 8.370 nan 0.000 0.464 93 Y N -1.205 119.098 120.300 0.006 0.000 2.588 93 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 93 Y C -0.620 175.283 175.900 0.005 0.000 1.065 93 Y CA -1.065 57.038 58.100 0.005 0.000 1.038 93 Y CB 2.708 41.171 38.460 0.005 0.000 1.297 93 Y HN -0.244 nan 8.280 nan 0.000 0.467 94 V N 1.344 121.344 119.914 0.143 0.000 2.808 94 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 94 V C -0.188 175.956 176.094 0.083 0.000 1.099 94 V CA -0.718 61.633 62.300 0.085 0.000 0.920 94 V CB 1.940 33.783 31.823 0.034 0.000 1.014 94 V HN 0.926 nan 8.190 nan 0.000 0.425 95 G N 1.452 110.291 108.800 0.065 0.000 2.597 95 G HA2 0.784 4.744 3.960 -0.000 0.000 0.317 95 G HA3 0.784 4.744 3.960 -0.000 0.000 0.317 95 G C 0.102 175.022 174.900 0.033 0.000 1.230 95 G CA 0.064 45.195 45.100 0.052 0.000 0.996 95 G HN 1.041 nan 8.290 nan 0.000 0.490 96 G N -1.425 107.392 108.800 0.027 0.000 3.414 96 G HA2 0.417 4.377 3.960 -0.000 0.000 0.189 96 G HA3 0.417 4.377 3.960 -0.000 0.000 0.189 96 G C 0.258 175.167 174.900 0.016 0.000 1.329 96 G CA -0.163 44.949 45.100 0.019 0.000 0.851 96 G HN 0.495 nan 8.290 nan 0.000 0.671 97 E N 0.223 120.430 120.200 0.013 0.000 2.476 97 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 97 E C 0.568 177.174 176.600 0.010 0.000 1.029 97 E CA 0.014 56.421 56.400 0.011 0.000 0.896 97 E CB 0.707 30.412 29.700 0.009 0.000 1.012 97 E HN 0.474 nan 8.360 nan 0.000 0.475 98 E N 0.506 120.713 120.200 0.012 0.000 2.368 98 E HA 0.139 4.488 4.350 -0.000 0.000 0.188 98 E C 0.763 177.370 176.600 0.011 0.000 1.061 98 E CA 0.114 56.520 56.400 0.011 0.000 0.933 98 E CB 0.385 30.093 29.700 0.012 0.000 1.091 98 E HN 0.262 nan 8.360 nan 0.000 0.458 99 I N -0.293 120.283 120.570 0.011 0.000 4.620 99 I HA 0.018 4.188 4.170 -0.000 0.000 0.347 99 I C 1.199 177.321 176.117 0.008 0.000 1.302 99 I CA -0.113 61.193 61.300 0.010 0.000 1.277 99 I CB 0.493 38.501 38.000 0.013 0.000 1.566 99 I HN 0.072 nan 8.210 nan 0.000 0.547 100 I N 1.079 121.654 120.570 0.008 0.000 2.072 100 I HA -0.223 3.947 4.170 -0.000 0.000 0.235 100 I C 1.813 177.932 176.117 0.005 0.000 1.058 100 I CA 1.933 63.237 61.300 0.006 0.000 1.320 100 I CB -0.786 37.217 38.000 0.006 0.000 1.047 100 I HN 0.341 nan 8.210 nan 0.000 0.397 101 Q N 0.075 119.877 119.800 0.004 0.000 2.201 101 Q HA 0.108 4.448 4.340 -0.000 0.000 0.236 101 Q C 1.513 177.514 176.000 0.003 0.000 0.857 101 Q CA 0.011 55.816 55.803 0.003 0.000 1.025 101 Q CB 0.425 29.165 28.738 0.003 0.000 1.124 101 Q HN 0.496 nan 8.270 nan 0.000 0.473 102 K N -0.598 119.804 120.400 0.003 0.000 2.262 102 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 102 K C 1.211 177.812 176.600 0.001 0.000 1.058 102 K CA 0.911 57.199 56.287 0.003 0.000 0.974 102 K CB -0.435 32.068 32.500 0.004 0.000 0.910 102 K HN 0.209 nan 8.250 nan 0.000 0.484 103 I N 1.496 122.067 120.570 0.001 0.000 3.832 103 I HA 0.701 4.871 4.170 -0.000 0.000 0.324 103 I C 1.714 177.831 176.117 -0.000 0.000 1.447 103 I CA 0.614 61.914 61.300 -0.001 0.000 1.242 103 I CB -0.773 37.227 38.000 -0.001 0.000 1.212 103 I HN 0.481 nan 8.210 nan 0.000 0.415 104 L N -1.318 119.905 121.223 0.000 0.000 2.701 104 L HA 0.553 4.893 4.340 -0.000 0.000 0.238 104 L C 1.487 178.357 176.870 -0.000 0.000 1.106 104 L CA 1.179 56.019 54.840 0.000 0.000 0.898 104 L CB -1.149 40.911 42.059 0.001 0.000 1.188 104 L HN 0.711 nan 8.230 nan 0.000 0.508 105 D N 0.153 120.552 120.400 -0.001 0.000 3.072 105 D HA 0.523 5.163 4.640 -0.000 0.000 0.250 105 D C 0.697 176.996 176.300 -0.002 0.000 1.304 105 D CA 0.503 54.502 54.000 -0.001 0.000 0.861 105 D CB -0.033 40.766 40.800 -0.001 0.000 1.062 105 D HN 1.231 nan 8.370 nan 0.000 0.481 106 G N -2.527 106.271 108.800 -0.002 0.000 2.633 106 G HA2 0.384 4.344 3.960 -0.000 0.000 0.299 106 G HA3 0.384 4.344 3.960 -0.000 0.000 0.299 106 G C 0.072 174.970 174.900 -0.003 0.000 1.501 106 G CA 0.202 45.300 45.100 -0.003 0.000 0.887 106 G HN 0.768 nan 8.290 nan 0.000 0.561 107 W N 0.081 121.379 121.300 -0.003 0.000 3.405 107 W HA 0.543 5.203 4.660 -0.000 0.000 0.300 107 W C 1.305 177.822 176.519 -0.004 0.000 1.286 107 W CA 1.102 58.445 57.345 -0.003 0.000 1.762 107 W CB -0.303 29.155 29.460 -0.003 0.000 1.087 107 W HN 1.358 nan 8.180 nan 0.000 0.703 108 M N -0.909 118.688 119.600 -0.005 0.000 2.231 108 M HA 0.323 4.803 4.480 -0.000 0.000 0.347 108 M C 1.276 177.571 176.300 -0.008 0.000 0.901 108 M CA 1.455 56.751 55.300 -0.007 0.000 1.064 108 M CB -0.999 31.597 32.600 -0.007 0.000 1.861 108 M HN 0.465 nan 8.290 nan 0.000 0.638 109 D N -0.691 119.705 120.400 -0.007 0.000 2.289 109 D HA 0.505 5.145 4.640 -0.000 0.000 0.207 109 D C 0.709 177.004 176.300 -0.008 0.000 0.966 109 D CA 1.654 55.649 54.000 -0.008 0.000 0.868 109 D CB -0.418 40.378 40.800 -0.006 0.000 0.943 109 D HN 1.332 nan 8.370 nan 0.000 0.514 120 M N 0.310 119.920 119.600 0.015 0.000 2.355 120 M HA 0.895 5.375 4.480 -0.000 0.000 0.232 120 M C -0.223 176.085 176.300 0.012 0.000 0.988 120 M CA 0.303 55.611 55.300 0.014 0.000 0.931 120 M CB 0.762 33.369 32.600 0.011 0.000 2.294 120 M HN 2.707 nan 8.290 nan 0.000 0.459 121 G N 1.071 109.879 108.800 0.013 0.000 2.606 121 G HA2 1.132 5.092 3.960 -0.000 0.000 0.262 121 G HA3 1.132 5.092 3.960 -0.000 0.000 0.262 121 G C 0.126 175.032 174.900 0.010 0.000 1.394 121 G CA -0.177 44.930 45.100 0.011 0.000 1.044 121 G HN 2.588 nan 8.290 nan 0.000 0.553 122 A N -2.846 119.979 122.820 0.008 0.000 2.594 122 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 122 A C -0.326 177.262 177.584 0.007 0.000 1.061 122 A CA -0.012 52.029 52.037 0.007 0.000 0.689 122 A CB 0.691 19.695 19.000 0.006 0.000 1.280 122 A HN 2.198 nan 8.150 nan 0.000 0.406 123 V N 1.757 121.675 119.914 0.006 0.000 2.441 123 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 123 V C 1.122 177.218 176.094 0.005 0.000 0.990 123 V CA 1.052 63.355 62.300 0.006 0.000 1.116 123 V CB -0.631 31.195 31.823 0.005 0.000 0.977 123 V HN 1.632 nan 8.190 nan 0.000 0.470 124 G N 3.744 112.547 108.800 0.005 0.000 2.794 124 G HA2 0.608 4.568 3.960 -0.000 0.000 0.249 124 G HA3 0.608 4.568 3.960 -0.000 0.000 0.249 124 G C 0.681 175.583 174.900 0.003 0.000 1.236 124 G CA 0.913 46.015 45.100 0.004 0.000 0.880 124 G HN 2.824 nan 8.290 nan 0.000 0.586 125 S N -1.994 113.708 115.700 0.003 0.000 3.830 125 S HA 0.325 4.795 4.470 -0.000 0.000 0.635 125 S C 1.497 176.099 174.600 0.003 0.000 2.022 125 S CA 1.685 59.887 58.200 0.003 0.000 2.279 125 S CB -1.443 61.758 63.200 0.003 0.000 0.329 125 S HN 2.063 nan 8.310 nan 0.000 1.707 126 K N -0.373 120.029 120.400 0.002 0.000 2.404 126 K HA 0.815 5.135 4.320 -0.000 0.000 0.194 126 K C 1.611 178.212 176.600 0.002 0.000 1.023 126 K CA 1.651 57.939 56.287 0.002 0.000 1.094 126 K CB -1.348 31.154 32.500 0.002 0.000 0.841 126 K HN 2.330 nan 8.250 nan 0.000 0.523 127 L N 1.032 122.257 121.223 0.003 0.000 2.559 127 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 127 L C 1.121 177.993 176.870 0.003 0.000 1.205 127 L CA 0.117 54.959 54.840 0.003 0.000 0.907 127 L CB -0.613 41.447 42.059 0.003 0.000 1.153 127 L HN 0.506 nan 8.230 nan 0.000 0.490 128 G N 2.265 111.067 108.800 0.003 0.000 2.985 128 G HA2 0.460 4.420 3.960 -0.000 0.000 0.282 128 G HA3 0.460 4.420 3.960 -0.000 0.000 0.282 128 G C 1.020 175.922 174.900 0.003 0.000 0.791 128 G CA 0.480 45.582 45.100 0.003 0.000 1.934 128 G HN 1.600 nan 8.290 nan 0.000 0.563 129 R N 1.076 121.578 120.500 0.004 0.000 2.328 129 R HA 0.223 4.563 4.340 -0.000 0.000 0.207 129 R C 1.832 178.135 176.300 0.004 0.000 1.056 129 R CA 1.053 57.156 56.100 0.004 0.000 1.016 129 R CB -1.025 29.278 30.300 0.005 0.000 0.872 129 R HN 1.126 nan 8.270 nan 0.000 0.471 130 I N 0.373 120.945 120.570 0.003 0.000 2.882 130 I HA 0.671 4.841 4.170 -0.000 0.000 0.276 130 I C 1.658 177.777 176.117 0.003 0.000 1.096 130 I CA 0.766 62.068 61.300 0.003 0.000 1.872 130 I CB -0.993 37.009 38.000 0.002 0.000 1.383 130 I HN 0.553 nan 8.210 nan 0.000 0.758 131 L N 0.454 121.679 121.223 0.003 0.000 2.600 131 L HA 0.729 5.069 4.340 -0.000 0.000 0.213 131 L C 2.097 178.969 176.870 0.003 0.000 1.045 131 L CA 1.139 55.981 54.840 0.003 0.000 0.863 131 L CB -0.763 41.298 42.059 0.003 0.000 1.189 131 L HN 0.629 nan 8.230 nan 0.000 0.484 132 G N -2.078 106.724 108.800 0.003 0.000 3.324 132 G HA2 0.457 4.417 3.960 -0.000 0.000 0.251 132 G HA3 0.457 4.417 3.960 -0.000 0.000 0.251 132 G C -0.358 174.544 174.900 0.003 0.000 1.072 132 G CA 1.144 46.246 45.100 0.003 0.000 0.787 132 G HN 0.610 nan 8.290 nan 0.000 0.537 133 P HA 0.370 nan 4.420 nan 0.000 0.306 133 P C 1.426 178.727 177.300 0.003 0.000 1.274 133 P CA 1.104 64.206 63.100 0.003 0.000 0.988 133 P CB 0.311 32.014 31.700 0.004 0.000 1.520 134 R N -0.297 120.204 120.500 0.002 0.000 2.297 134 R HA 0.546 4.886 4.340 -0.000 0.000 0.197 134 R C 1.417 177.718 176.300 0.001 0.000 0.943 134 R CA 1.378 57.479 56.100 0.002 0.000 1.038 134 R CB -0.713 29.588 30.300 0.002 0.000 0.957 134 R HN 0.536 nan 8.270 nan 0.000 0.484 135 G N -1.089 107.711 108.800 0.001 0.000 3.286 135 G HA2 0.599 4.559 3.960 -0.000 0.000 0.166 135 G HA3 0.599 4.559 3.960 -0.000 0.000 0.166 135 G C 0.899 175.799 174.900 0.001 0.000 1.155 135 G CA 0.089 45.190 45.100 0.001 0.000 0.871 135 G HN 0.894 nan 8.290 nan 0.000 0.637 140 P HA 0.823 nan 4.420 nan 0.000 0.338 140 P C 0.138 177.439 177.300 0.002 0.000 1.417 140 P CA 1.522 64.623 63.100 0.001 0.000 0.868 140 P CB -0.260 31.441 31.700 0.002 0.000 2.131 141 K N -1.199 119.203 120.400 0.003 0.000 2.274 141 K HA 0.763 5.083 4.320 -0.000 0.000 0.262 141 K C -0.400 176.204 176.600 0.005 0.000 0.961 141 K CA 0.032 56.322 56.287 0.004 0.000 0.833 141 K CB 0.936 33.438 32.500 0.005 0.000 1.102 141 K HN 1.575 nan 8.250 nan 0.000 0.436 142 A N 1.204 124.027 122.820 0.005 0.000 2.530 142 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 142 A C 0.055 177.643 177.584 0.005 0.000 1.059 142 A CA 0.123 52.163 52.037 0.006 0.000 0.782 142 A CB 0.804 19.807 19.000 0.006 0.000 1.301 142 A HN 1.871 nan 8.150 nan 0.000 0.394 143 G N -0.319 108.485 108.800 0.006 0.000 2.694 143 G HA2 0.885 4.845 3.960 -0.000 0.000 0.246 143 G HA3 0.885 4.845 3.960 -0.000 0.000 0.246 143 G C 0.331 175.234 174.900 0.006 0.000 1.205 143 G CA 0.749 45.852 45.100 0.005 0.000 0.891 143 G HN 1.760 nan 8.290 nan 0.000 0.515 144 T N -1.358 113.200 114.554 0.005 0.000 2.854 144 T HA 0.632 4.982 4.350 -0.000 0.000 0.336 144 T C 0.547 175.251 174.700 0.007 0.000 1.095 144 T CA 1.849 63.952 62.100 0.006 0.000 1.118 144 T CB -0.046 68.825 68.868 0.005 0.000 1.025 144 T HN 2.083 nan 8.240 nan 0.000 0.549 145 V N -0.021 119.897 119.914 0.007 0.000 3.065 145 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 145 V C 0.583 176.681 176.094 0.007 0.000 1.412 145 V CA -0.678 61.627 62.300 0.007 0.000 1.039 145 V CB 1.186 33.014 31.823 0.008 0.000 1.077 145 V HN 1.363 nan 8.190 nan 0.000 0.473 146 G N -1.158 107.646 108.800 0.007 0.000 2.415 146 G HA2 0.765 4.725 3.960 -0.000 0.000 0.269 146 G HA3 0.765 4.725 3.960 -0.000 0.000 0.269 146 G C -0.597 174.306 174.900 0.005 0.000 1.209 146 G CA 0.543 45.646 45.100 0.006 0.000 0.835 146 G HN 2.025 nan 8.290 nan 0.000 0.534 147 F N -1.098 118.855 119.950 0.004 0.000 2.480 147 F HA 0.836 5.363 4.527 -0.000 0.000 0.329 147 F C 0.406 176.208 175.800 0.003 0.000 1.091 147 F CA -0.666 57.336 58.000 0.004 0.000 0.972 147 F CB 1.321 40.323 39.000 0.003 0.000 1.150 147 F HN 1.393 nan 8.300 nan 0.000 0.467 148 N N -0.249 118.453 118.700 0.003 0.000 3.987 148 N HA 0.533 5.273 4.740 -0.000 0.000 0.170 148 N C -0.426 175.085 175.510 0.002 0.000 1.436 148 N CA 0.206 53.257 53.050 0.002 0.000 0.843 148 N CB -0.256 38.232 38.487 0.002 0.000 1.734 148 N HN 2.235 nan 8.380 nan 0.000 0.746 149 I N -0.299 120.272 120.570 0.002 0.000 3.616 149 I HA 0.609 4.779 4.170 -0.000 0.000 0.306 149 I C 1.732 177.849 176.117 0.001 0.000 1.232 149 I CA 1.329 62.630 61.300 0.001 0.000 1.182 149 I CB -0.691 37.310 38.000 0.001 0.000 1.007 149 I HN 0.929 nan 8.210 nan 0.000 0.479 150 G N -0.405 108.395 108.800 0.000 0.000 2.727 150 G HA2 0.543 4.503 3.960 -0.000 0.000 0.203 150 G HA3 0.543 4.503 3.960 -0.000 0.000 0.203 150 G C 0.454 175.353 174.900 -0.001 0.000 1.117 150 G CA 1.360 46.460 45.100 -0.000 0.000 0.817 150 G HN 1.416 nan 8.290 nan 0.000 0.553 151 E N -2.524 117.675 120.200 -0.001 0.000 2.393 151 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 151 E C 0.536 177.135 176.600 -0.001 0.000 1.096 151 E CA -0.032 56.367 56.400 -0.002 0.000 0.866 151 E CB -0.123 29.575 29.700 -0.003 0.000 1.232 151 E HN 1.049 nan 8.360 nan 0.000 0.431 152 I N -0.241 120.328 120.570 -0.002 0.000 2.830 152 I HA 0.589 4.759 4.170 -0.000 0.000 0.263 152 I C 1.614 177.730 176.117 -0.003 0.000 1.230 152 I CA 1.997 63.296 61.300 -0.001 0.000 1.480 152 I CB -1.506 36.493 38.000 -0.001 0.000 1.095 152 I HN 1.700 nan 8.210 nan 0.000 0.455 153 I N -0.807 119.760 120.570 -0.005 0.000 2.797 153 I HA 1.058 5.228 4.170 -0.000 0.000 0.307 153 I C 0.234 176.348 176.117 -0.005 0.000 1.033 153 I CA -0.471 60.825 61.300 -0.006 0.000 1.071 153 I CB 0.863 38.856 38.000 -0.011 0.000 1.255 153 I HN 1.328 nan 8.210 nan 0.000 0.445 154 R N 1.311 121.809 120.500 -0.004 0.000 3.086 154 R HA 0.771 5.111 4.340 -0.000 0.000 0.286 154 R C 0.343 176.642 176.300 -0.002 0.000 0.958 154 R CA 1.028 57.126 56.100 -0.003 0.000 0.822 154 R CB -0.468 29.831 30.300 -0.002 0.000 1.382 154 R HN 2.462 nan 8.270 nan 0.000 0.519 155 E N -0.582 119.618 120.200 -0.001 0.000 2.442 155 E HA 0.470 4.820 4.350 -0.000 0.000 0.195 155 E C 1.510 178.110 176.600 0.001 0.000 1.030 155 E CA 1.609 58.008 56.400 -0.000 0.000 0.869 155 E CB 0.082 29.782 29.700 -0.001 0.000 0.857 155 E HN 2.058 nan 8.360 nan 0.000 0.505 156 I N 0.095 120.666 120.570 0.000 0.000 3.874 156 I HA 0.713 4.883 4.170 -0.000 0.000 0.331 156 I C 1.724 177.843 176.117 0.002 0.000 1.489 156 I CA 0.632 61.932 61.300 0.001 0.000 1.187 156 I CB -0.723 37.278 38.000 0.001 0.000 1.150 156 I HN 0.369 nan 8.210 nan 0.000 0.412 157 K N 0.751 121.152 120.400 0.002 0.000 3.226 157 K HA 0.822 5.142 4.320 -0.000 0.000 0.268 157 K C 0.511 177.114 176.600 0.005 0.000 1.217 157 K CA 0.404 56.693 56.287 0.003 0.000 1.242 157 K CB -0.872 31.630 32.500 0.002 0.000 1.389 157 K HN 1.543 nan 8.250 nan 0.000 0.406 158 A N -0.199 122.624 122.820 0.005 0.000 2.304 158 A HA 0.683 5.003 4.320 -0.000 0.000 0.271 158 A C 1.217 178.805 177.584 0.008 0.000 1.091 158 A CA 0.148 52.189 52.037 0.007 0.000 0.812 158 A CB -0.141 18.862 19.000 0.005 0.000 1.056 158 A HN 1.927 nan 8.150 nan 0.000 0.489 159 G N -1.093 107.713 108.800 0.010 0.000 2.392 159 G HA2 0.385 4.345 3.960 -0.000 0.000 0.256 159 G HA3 0.385 4.345 3.960 -0.000 0.000 0.256 159 G C 0.312 175.219 174.900 0.011 0.000 0.920 159 G CA 0.952 46.058 45.100 0.011 0.000 1.316 159 G HN 2.496 nan 8.290 nan 0.000 0.416 160 R N -0.747 119.761 120.500 0.013 0.000 2.585 160 R HA 0.744 5.084 4.340 -0.000 0.000 0.085 160 R C 0.758 177.068 176.300 0.016 0.000 0.570 160 R CA 1.433 57.541 56.100 0.013 0.000 0.785 160 R CB -1.321 28.985 30.300 0.011 0.000 0.922 160 R HN 2.544 nan 8.270 nan 0.000 0.617 161 I N -3.329 117.252 120.570 0.018 0.000 3.156 161 I HA 0.668 4.838 4.170 -0.000 0.000 0.375 161 I C 0.668 176.799 176.117 0.024 0.000 0.885 161 I CA 1.568 62.881 61.300 0.021 0.000 0.940 161 I CB -0.734 37.279 38.000 0.021 0.000 3.409 161 I HN 0.909 nan 8.210 nan 0.000 0.934 162 E N 0.160 120.375 120.200 0.024 0.000 2.068 162 E HA 0.789 5.139 4.350 -0.000 0.000 0.201 162 E C 1.261 177.878 176.600 0.028 0.000 0.947 162 E CA 1.553 57.971 56.400 0.030 0.000 0.909 162 E CB -0.383 29.336 29.700 0.031 0.000 1.015 162 E HN 2.195 nan 8.360 nan 0.000 0.484 163 F N -0.704 119.262 119.950 0.026 0.000 2.509 163 F HA 0.850 5.377 4.527 -0.000 0.000 0.334 163 F C 1.185 176.995 175.800 0.017 0.000 1.060 163 F CA 0.174 58.188 58.000 0.023 0.000 0.997 163 F CB 0.696 39.711 39.000 0.025 0.000 1.271 163 F HN 0.823 nan 8.300 nan 0.000 0.488 164 R N -0.428 120.082 120.500 0.015 0.000 2.787 164 R HA 0.891 5.231 4.340 -0.000 0.000 0.097 164 R C 0.117 176.424 176.300 0.013 0.000 0.862 164 R CA 0.814 56.922 56.100 0.013 0.000 0.681 164 R CB -0.533 29.773 30.300 0.012 0.000 0.589 164 R HN 2.563 nan 8.270 nan 0.000 0.348 165 N N -2.287 116.420 118.700 0.012 0.000 3.157 165 N HA 0.614 5.354 4.740 -0.000 0.000 0.291 165 N C -1.057 174.461 175.510 0.012 0.000 1.515 165 N CA 0.619 53.676 53.050 0.011 0.000 0.807 165 N CB 1.547 40.039 38.487 0.009 0.000 1.672 165 N HN 1.672 nan 8.380 nan 0.000 0.592 166 D N -1.111 119.296 120.400 0.011 0.000 2.676 166 D HA 0.668 5.308 4.640 -0.000 0.000 0.170 166 D C -0.121 176.183 176.300 0.008 0.000 1.202 166 D CA 0.551 54.557 54.000 0.011 0.000 1.364 166 D CB -0.854 39.958 40.800 0.019 0.000 1.411 166 D HN 1.058 nan 8.370 nan 0.000 0.664 167 K N -0.533 119.869 120.400 0.003 0.000 2.632 167 K HA 1.035 5.355 4.320 -0.000 0.000 0.267 167 K C 1.402 177.999 176.600 -0.004 0.000 1.028 167 K CA 0.343 56.631 56.287 0.001 0.000 1.045 167 K CB -0.629 31.871 32.500 0.001 0.000 1.400 167 K HN 1.897 nan 8.250 nan 0.000 0.522 168 T N -0.570 113.981 114.554 -0.005 0.000 2.897 168 T HA 0.364 4.714 4.350 -0.000 0.000 0.304 168 T C 1.172 175.864 174.700 -0.013 0.000 1.051 168 T CA 0.918 63.012 62.100 -0.009 0.000 1.132 168 T CB -0.352 68.512 68.868 -0.007 0.000 1.066 168 T HN 1.234 nan 8.240 nan 0.000 0.518 169 G N 0.512 109.300 108.800 -0.019 0.000 3.519 169 G HA2 0.574 4.534 3.960 -0.000 0.000 0.269 169 G HA3 0.574 4.534 3.960 -0.000 0.000 0.269 169 G C 1.223 176.109 174.900 -0.022 0.000 1.028 169 G CA 1.198 46.283 45.100 -0.024 0.000 0.809 169 G HN 2.007 nan 8.290 nan 0.000 0.521 170 A N -0.497 122.313 122.820 -0.017 0.000 1.467 170 A HA -0.372 3.948 4.320 -0.000 0.000 0.224 170 A C 2.482 180.055 177.584 -0.018 0.000 0.387 170 A CA 3.071 55.099 52.037 -0.015 0.000 1.098 170 A CB -1.755 17.237 19.000 -0.014 0.000 1.464 170 A HN 1.424 nan 8.150 nan 0.000 0.719 171 I N -2.119 118.437 120.570 -0.023 0.000 2.286 171 I HA 0.422 4.592 4.170 -0.000 0.000 0.245 171 I C 1.948 178.048 176.117 -0.029 0.000 1.104 171 I CA 2.936 64.221 61.300 -0.025 0.000 1.397 171 I CB -1.485 36.497 38.000 -0.030 0.000 1.072 171 I HN 2.651 nan 8.210 nan 0.000 0.417 172 H N -2.148 116.901 119.070 -0.035 0.000 5.381 172 H HA 0.779 5.335 4.556 -0.000 0.000 0.787 172 H C 0.646 175.945 175.328 -0.049 0.000 1.983 172 H CA -0.269 55.757 56.048 -0.037 0.000 1.552 172 H CB -0.696 29.042 29.762 -0.041 0.000 3.941 172 H HN 1.679 nan 8.280 nan 0.000 0.557 173 A N 3.596 126.395 122.820 -0.035 0.000 2.848 173 A HA 0.634 4.954 4.320 -0.000 0.000 0.181 173 A C 1.028 178.585 177.584 -0.045 0.000 1.005 173 A CA 3.429 55.445 52.037 -0.034 0.000 1.013 173 A CB -1.572 17.418 19.000 -0.018 0.000 0.808 173 A HN 2.295 nan 8.150 nan 0.000 0.570 174 P HA 0.207 nan 4.420 nan 0.000 0.297 174 P C 0.593 177.893 177.300 0.001 0.000 1.874 174 P CA 3.463 66.561 63.100 -0.003 0.000 1.691 174 P CB -1.792 29.902 31.700 -0.009 0.000 0.389 175 V N -3.305 116.627 119.914 0.030 0.000 5.406 175 V HA 0.254 4.374 4.120 -0.000 0.000 0.323 175 V C 0.815 176.999 176.094 0.151 0.000 0.668 175 V CA 2.098 64.469 62.300 0.119 0.000 1.227 175 V CB -1.887 29.852 31.823 -0.140 0.000 1.455 175 V HN 1.875 nan 8.190 nan 0.000 0.456 176 G N 2.426 111.329 108.800 0.172 0.000 2.795 176 G HA2 1.165 5.125 3.960 -0.000 0.000 0.267 176 G HA3 1.165 5.125 3.960 -0.000 0.000 0.267 176 G C -0.042 174.885 174.900 0.044 0.000 1.362 176 G CA 0.387 45.533 45.100 0.078 0.000 1.048 176 G HN 2.074 nan 8.290 nan 0.000 0.547 177 K N -1.960 118.447 120.400 0.013 0.000 2.450 177 K HA 0.993 5.313 4.320 -0.000 0.000 0.248 177 K C -0.027 176.552 176.600 -0.036 0.000 1.056 177 K CA -0.260 56.017 56.287 -0.017 0.000 0.974 177 K CB 1.276 33.768 32.500 -0.014 0.000 1.334 177 K HN 2.299 nan 8.250 nan 0.000 0.516 178 A N -1.881 120.902 122.820 -0.061 0.000 2.549 178 A HA 0.684 5.004 4.320 -0.000 0.000 0.291 178 A C 0.719 178.229 177.584 -0.124 0.000 1.034 178 A CA 0.347 52.337 52.037 -0.079 0.000 0.655 178 A CB -0.018 18.929 19.000 -0.088 0.000 1.299 178 A HN 1.865 nan 8.150 nan 0.000 0.427 179 S N -0.588 115.017 115.700 -0.158 0.000 2.183 179 S HA 0.799 5.269 4.470 -0.000 0.000 0.189 179 S C 0.797 175.231 174.600 -0.277 0.000 1.420 179 S CA 1.685 59.753 58.200 -0.220 0.000 1.591 179 S CB -0.402 62.618 63.200 -0.300 0.000 0.525 179 S HN 2.445 nan 8.310 nan 0.000 0.388 180 F N -2.005 117.762 119.950 -0.305 0.000 2.754 180 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 180 F C -2.339 173.362 175.800 -0.166 0.000 1.156 180 F CA -1.310 56.425 58.000 -0.441 0.000 0.950 180 F CB 0.939 39.238 39.000 -1.168 0.000 1.388 180 F HN 0.513 nan 8.300 nan 0.000 0.485 181 P HA 0.506 nan 4.420 nan 0.000 0.301 181 P C -1.866 175.525 177.300 0.150 0.000 1.560 181 P CA 0.940 64.088 63.100 0.079 0.000 0.784 181 P CB -1.678 30.092 31.700 0.117 0.000 1.715 182 P HA 0.705 nan 4.420 nan 0.000 0.183 182 P C -0.785 176.546 177.300 0.052 0.000 1.826 182 P CA 0.885 64.057 63.100 0.119 0.000 1.272 182 P CB 0.369 32.188 31.700 0.199 0.000 1.751 183 E N -1.407 118.816 120.200 0.038 0.000 2.650 183 E HA 0.586 4.936 4.350 -0.000 0.000 0.297 183 E C 0.179 176.805 176.600 0.044 0.000 1.131 183 E CA 0.315 56.739 56.400 0.040 0.000 0.913 183 E CB -0.160 29.552 29.700 0.020 0.000 1.181 183 E HN 0.588 nan 8.360 nan 0.000 0.440 184 K N 0.099 120.534 120.400 0.058 0.000 2.849 184 K HA 0.836 5.156 4.320 -0.000 0.000 0.175 184 K C 2.428 179.076 176.600 0.079 0.000 1.113 184 K CA 1.978 58.301 56.287 0.059 0.000 1.286 184 K CB -1.043 31.492 32.500 0.058 0.000 1.776 184 K HN 1.995 nan 8.250 nan 0.000 0.472 185 L N 0.675 121.956 121.223 0.096 0.000 2.627 185 L HA 0.628 4.968 4.340 -0.000 0.000 0.233 185 L C 2.514 179.460 176.870 0.127 0.000 1.144 185 L CA 1.564 56.480 54.840 0.126 0.000 0.892 185 L CB -1.903 40.228 42.059 0.120 0.000 1.039 185 L HN 0.798 nan 8.230 nan 0.000 0.442 186 A N -0.145 122.758 122.820 0.138 0.000 1.898 186 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 186 A C 2.149 179.946 177.584 0.355 0.000 1.183 186 A CA 1.457 53.629 52.037 0.225 0.000 0.622 186 A CB -0.989 18.164 19.000 0.256 0.000 0.824 186 A HN 0.868 nan 8.150 nan 0.000 0.444 187 D N -0.810 119.693 120.400 0.171 0.000 2.403 187 D HA 0.046 4.686 4.640 -0.000 0.000 0.227 187 D C 1.164 177.533 176.300 0.116 0.000 0.995 187 D CA 1.262 55.313 54.000 0.084 0.000 0.928 187 D CB -1.533 39.266 40.800 -0.002 0.000 0.887 187 D HN 0.789 nan 8.370 nan 0.000 0.529 188 N N -0.688 118.101 118.700 0.148 0.000 2.482 188 N HA 0.435 5.175 4.740 -0.000 0.000 0.220 188 N C 1.766 177.348 175.510 0.120 0.000 1.255 188 N CA 0.737 53.866 53.050 0.132 0.000 0.850 188 N CB -0.919 37.672 38.487 0.173 0.000 1.127 188 N HN 0.884 nan 8.380 nan 0.000 0.475 189 I N -1.116 119.543 120.570 0.147 0.000 2.716 189 I HA 0.212 4.382 4.170 -0.000 0.000 0.259 189 I C 2.836 179.003 176.117 0.083 0.000 1.172 189 I CA 1.573 62.947 61.300 0.122 0.000 1.478 189 I CB -1.688 36.463 38.000 0.253 0.000 1.104 189 I HN 0.754 nan 8.210 nan 0.000 0.439 190 R N 0.945 121.489 120.500 0.074 0.000 2.185 190 R HA 0.036 4.376 4.340 -0.000 0.000 0.247 190 R C 2.323 178.650 176.300 0.045 0.000 1.159 190 R CA 2.390 58.518 56.100 0.046 0.000 0.988 190 R CB -1.797 28.519 30.300 0.027 0.000 0.871 190 R HN 1.281 nan 8.270 nan 0.000 0.458 191 A N -0.446 122.407 122.820 0.055 0.000 2.243 191 A HA 0.364 4.684 4.320 -0.000 0.000 0.195 191 A C 2.393 180.000 177.584 0.038 0.000 1.405 191 A CA 1.662 53.731 52.037 0.053 0.000 0.651 191 A CB -1.286 17.757 19.000 0.071 0.000 1.010 191 A HN 1.407 nan 8.150 nan 0.000 0.506 192 F N -0.619 119.350 119.950 0.031 0.000 2.552 192 F HA 0.244 4.771 4.527 -0.000 0.000 0.292 192 F C 1.820 177.630 175.800 0.017 0.000 1.137 192 F CA 1.950 59.961 58.000 0.018 0.000 1.496 192 F CB -1.889 37.117 39.000 0.008 0.000 1.117 192 F HN 0.622 nan 8.300 nan 0.000 0.617 193 I N -1.012 119.572 120.570 0.024 0.000 4.987 193 I HA 0.529 4.699 4.170 -0.000 0.000 0.240 193 I C 2.182 178.314 176.117 0.024 0.000 0.946 193 I CA 1.133 62.447 61.300 0.023 0.000 2.026 193 I CB -1.536 36.483 38.000 0.032 0.000 1.509 193 I HN 0.357 nan 8.210 nan 0.000 0.472 194 R N 1.013 121.530 120.500 0.029 0.000 2.159 194 R HA 0.220 4.560 4.340 -0.000 0.000 0.237 194 R C 2.343 178.659 176.300 0.026 0.000 1.131 194 R CA 2.304 58.420 56.100 0.027 0.000 0.982 194 R CB -1.742 28.575 30.300 0.029 0.000 0.868 194 R HN 1.726 nan 8.270 nan 0.000 0.453 195 A N 0.057 122.893 122.820 0.027 0.000 1.935 195 A HA 0.420 4.740 4.320 -0.000 0.000 0.214 195 A C 2.639 180.236 177.584 0.021 0.000 1.178 195 A CA 1.232 53.284 52.037 0.026 0.000 0.640 195 A CB -0.359 18.659 19.000 0.030 0.000 0.825 195 A HN 1.112 nan 8.150 nan 0.000 0.447 196 L N -0.490 120.745 121.223 0.020 0.000 2.610 196 L HA 0.395 4.735 4.340 -0.000 0.000 0.232 196 L C 2.200 179.078 176.870 0.013 0.000 1.149 196 L CA 1.999 56.848 54.840 0.015 0.000 0.872 196 L CB -2.487 39.580 42.059 0.013 0.000 0.992 196 L HN 0.733 nan 8.230 nan 0.000 0.447 197 E N 0.167 120.376 120.200 0.015 0.000 2.396 197 E HA 0.223 4.573 4.350 -0.000 0.000 0.200 197 E C 1.581 178.187 176.600 0.011 0.000 1.023 197 E CA 0.755 57.163 56.400 0.013 0.000 0.857 197 E CB -0.802 28.907 29.700 0.015 0.000 0.775 197 E HN 1.606 nan 8.360 nan 0.000 0.525 198 A N 0.086 122.913 122.820 0.011 0.000 2.752 198 A HA 0.456 4.776 4.320 -0.000 0.000 0.292 198 A C 1.037 178.626 177.584 0.008 0.000 1.597 198 A CA 1.174 53.217 52.037 0.010 0.000 1.241 198 A CB -1.456 17.550 19.000 0.010 0.000 1.061 198 A HN 1.101 nan 8.150 nan 0.000 0.576 199 H N -0.048 119.026 119.070 0.007 0.000 3.412 199 H HA 0.627 5.183 4.556 -0.000 0.000 0.233 199 H C 0.888 176.218 175.328 0.004 0.000 0.953 199 H CA 1.052 57.103 56.048 0.005 0.000 1.049 199 H CB -0.109 29.656 29.762 0.005 0.000 1.406 199 H HN 1.101 nan 8.280 nan 0.000 0.557 200 K N 1.042 121.445 120.400 0.005 0.000 2.367 200 K HA 0.808 5.128 4.320 -0.000 0.000 0.263 200 K C -2.544 174.058 176.600 0.003 0.000 1.000 200 K CA -0.673 55.616 56.287 0.004 0.000 0.891 200 K CB -0.063 32.440 32.500 0.004 0.000 1.117 200 K HN 1.501 nan 8.250 nan 0.000 0.443 201 P HA 0.677 nan 4.420 nan 0.000 0.419 201 P C -0.440 176.861 177.300 0.002 0.000 1.467 201 P CA 0.445 63.546 63.100 0.002 0.000 1.439 201 P CB 0.824 32.525 31.700 0.003 0.000 3.264 202 E N -0.131 120.069 120.200 0.001 0.000 4.019 202 E HA 0.745 5.095 4.350 -0.000 0.000 0.547 202 E C 0.945 177.545 176.600 0.001 0.000 0.480 202 E CA 0.335 56.736 56.400 0.001 0.000 3.361 202 E CB -0.225 29.476 29.700 0.001 0.000 2.299 202 E HN 1.687 nan 8.360 nan 0.000 0.456 203 G N -2.304 106.496 108.800 0.001 0.000 2.618 203 G HA2 0.642 4.602 3.960 -0.000 0.000 0.280 203 G HA3 0.642 4.602 3.960 -0.000 0.000 0.280 203 G C -0.461 174.439 174.900 0.001 0.000 1.458 203 G CA 0.639 45.739 45.100 0.001 0.000 1.224 203 G HN 1.488 nan 8.290 nan 0.000 0.576 204 A N 0.044 122.864 122.820 0.001 0.000 2.898 204 A HA 0.804 5.124 4.320 -0.000 0.000 0.192 204 A C 0.385 177.969 177.584 0.000 0.000 1.090 204 A CA 1.275 53.312 52.037 0.000 0.000 1.273 204 A CB -0.695 18.304 19.000 -0.000 0.000 1.224 204 A HN 1.993 nan 8.150 nan 0.000 0.561 205 K N -1.087 119.314 120.400 0.001 0.000 5.135 205 K HA 0.671 4.991 4.320 -0.000 0.000 0.711 205 K C 0.122 176.723 176.600 0.002 0.000 0.847 205 K CA 0.129 56.416 56.287 0.001 0.000 0.989 205 K CB -0.904 31.596 32.500 0.000 0.000 1.935 205 K HN 1.872 nan 8.250 nan 0.000 0.948 206 G N 0.470 109.271 108.800 0.002 0.000 2.704 206 G HA2 0.671 4.631 3.960 -0.000 0.000 0.279 206 G HA3 0.671 4.631 3.960 -0.000 0.000 0.279 206 G C 0.143 175.046 174.900 0.004 0.000 1.510 206 G CA 1.004 46.106 45.100 0.004 0.000 1.144 206 G HN 1.633 nan 8.290 nan 0.000 0.564 207 T N -0.367 114.190 114.554 0.005 0.000 2.933 207 T HA 0.660 5.010 4.350 -0.000 0.000 0.263 207 T C 0.146 174.851 174.700 0.008 0.000 0.925 207 T CA 1.146 63.249 62.100 0.006 0.000 1.156 207 T CB -0.904 67.967 68.868 0.006 0.000 0.916 207 T HN 1.767 nan 8.240 nan 0.000 0.601 208 F N -0.366 119.589 119.950 0.007 0.000 3.052 208 F HA 0.850 5.377 4.527 -0.000 0.000 0.323 208 F C 0.459 176.265 175.800 0.009 0.000 1.178 208 F CA -0.951 57.054 58.000 0.010 0.000 0.892 208 F CB 0.450 39.456 39.000 0.010 0.000 1.416 208 F HN 1.903 nan 8.300 nan 0.000 0.488 209 L N -1.240 119.989 121.223 0.011 0.000 2.912 209 L HA 0.524 4.864 4.340 -0.000 0.000 0.588 209 L C 0.189 177.069 176.870 0.017 0.000 1.307 209 L CA 0.787 55.633 54.840 0.011 0.000 1.067 209 L CB -2.848 39.216 42.059 0.008 0.000 1.986 209 L HN 2.990 nan 8.230 nan 0.000 0.740 210 R N -0.315 120.195 120.500 0.017 0.000 2.919 210 R HA 0.995 5.335 4.340 -0.000 0.000 0.271 210 R C 1.186 177.500 176.300 0.024 0.000 0.995 210 R CA 1.077 57.189 56.100 0.021 0.000 1.158 210 R CB -0.144 30.163 30.300 0.013 0.000 1.071 210 R HN 3.113 nan 8.270 nan 0.000 0.476 211 S N -1.907 113.809 115.700 0.027 0.000 2.615 211 S HA 0.631 5.101 4.470 -0.000 0.000 0.333 211 S C -0.534 174.071 174.600 0.008 0.000 0.834 211 S CA -0.057 58.158 58.200 0.025 0.000 0.788 211 S CB -0.562 62.672 63.200 0.057 0.000 1.061 211 S HN 2.337 nan 8.310 nan 0.000 0.497 212 V N 0.350 120.242 119.914 -0.036 0.000 2.735 212 V HA 1.230 5.350 4.120 -0.000 0.000 0.310 212 V C 0.023 176.050 176.094 -0.112 0.000 1.061 212 V CA 0.217 62.468 62.300 -0.081 0.000 0.913 212 V CB 0.589 32.376 31.823 -0.061 0.000 1.005 212 V HN 2.883 nan 8.190 nan 0.000 0.428 213 Y N 0.789 120.987 120.300 -0.170 0.000 2.989 213 Y HA 0.603 5.153 4.550 -0.000 0.000 0.400 213 Y C -0.028 175.741 175.900 -0.219 0.000 1.246 213 Y CA -0.508 57.497 58.100 -0.158 0.000 1.107 213 Y CB -1.404 36.993 38.460 -0.104 0.000 3.015 213 Y HN 2.835 nan 8.280 nan 0.000 0.359 214 V N -2.891 116.934 119.914 -0.148 0.000 3.180 214 V HA 0.892 5.012 4.120 -0.000 0.000 0.266 214 V C 1.249 177.300 176.094 -0.072 0.000 1.885 214 V CA 0.985 63.209 62.300 -0.126 0.000 0.975 214 V CB 0.304 32.035 31.823 -0.153 0.000 1.338 214 V HN 3.330 nan 8.190 nan 0.000 0.463 215 T N 0.042 114.569 114.554 -0.045 0.000 3.290 215 T HA 0.441 4.791 4.350 -0.000 0.000 0.422 215 T C 1.476 176.162 174.700 -0.025 0.000 0.771 215 T CA 4.139 66.222 62.100 -0.028 0.000 2.100 215 T CB -1.934 66.916 68.868 -0.029 0.000 1.676 215 T HN 3.417 nan 8.240 nan 0.000 0.613 216 T N -3.514 111.027 114.554 -0.021 0.000 3.994 216 T HA 0.747 5.097 4.350 -0.000 0.000 0.343 216 T C 1.445 176.136 174.700 -0.016 0.000 0.860 216 T CA 1.636 63.726 62.100 -0.017 0.000 1.249 216 T CB -0.713 68.142 68.868 -0.021 0.000 0.957 216 T HN 2.831 nan 8.240 nan 0.000 0.533 217 T N -1.515 113.025 114.554 -0.024 0.000 2.629 217 T HA 0.850 5.200 4.350 -0.000 0.000 0.269 217 T C -0.580 174.100 174.700 -0.034 0.000 2.044 217 T CA 0.875 62.963 62.100 -0.020 0.000 0.948 217 T CB -0.946 67.913 68.868 -0.015 0.000 2.198 217 T HN 2.281 nan 8.240 nan 0.000 0.432 218 M N 0.258 119.841 119.600 -0.027 0.000 2.325 218 M HA 0.860 5.340 4.480 -0.000 0.000 0.285 218 M C 0.083 176.367 176.300 -0.026 0.000 1.119 218 M CA 0.097 55.373 55.300 -0.039 0.000 0.959 218 M CB 0.814 33.386 32.600 -0.048 0.000 1.737 218 M HN 2.351 nan 8.290 nan 0.000 0.486 219 G N 1.198 109.977 108.800 -0.035 0.000 2.583 219 G HA2 1.054 5.014 3.960 -0.000 0.000 0.280 219 G HA3 1.054 5.014 3.960 -0.000 0.000 0.280 219 G C -2.580 172.304 174.900 -0.027 0.000 1.376 219 G CA -0.687 44.395 45.100 -0.029 0.000 1.043 219 G HN 1.593 nan 8.290 nan 0.000 0.538 220 P HA 0.771 nan 4.420 nan 0.000 0.396 220 P C -1.131 176.153 177.300 -0.026 0.000 1.467 220 P CA 0.741 63.828 63.100 -0.021 0.000 1.457 220 P CB 1.688 33.385 31.700 -0.006 0.000 2.971 221 S N -0.359 115.326 115.700 -0.026 0.000 2.596 221 S HA 0.985 5.455 4.470 -0.000 0.000 0.270 221 S C 0.402 174.997 174.600 -0.009 0.000 1.155 221 S CA 0.003 58.188 58.200 -0.026 0.000 0.827 221 S CB 0.502 63.667 63.200 -0.058 0.000 1.130 221 S HN 1.541 nan 8.310 nan 0.000 0.467 222 V N 0.658 120.573 119.914 0.003 0.000 2.843 222 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 222 V C 0.883 176.992 176.094 0.026 0.000 1.120 222 V CA 1.300 63.610 62.300 0.017 0.000 1.254 222 V CB -0.971 30.868 31.823 0.027 0.000 0.901 222 V HN 1.623 nan 8.190 nan 0.000 0.503 223 R N 2.959 123.475 120.500 0.027 0.000 2.603 223 R HA 1.056 5.396 4.340 -0.000 0.000 0.231 223 R C 0.185 176.508 176.300 0.038 0.000 1.263 223 R CA 1.048 57.167 56.100 0.032 0.000 1.102 223 R CB 0.634 30.949 30.300 0.025 0.000 1.527 223 R HN 2.808 nan 8.270 nan 0.000 0.554 224 I N 0.000 120.592 120.570 0.037 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494