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 2j01_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 1.973 121.912 119.914 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 0.940 121.242 120.300 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 -0.385 38.078 38.460 0.006 0.000 1.439 20 Y HN 0.773 nan 8.280 nan 0.000 0.488 21 T N -1.342 112.646 114.554 -0.943 0.000 2.769 21 T HA 0.573 4.923 4.350 -0.000 0.000 0.306 21 T C -1.392 172.832 174.700 -0.793 0.000 1.400 21 T CA -0.713 61.020 62.100 -0.611 0.000 1.007 21 T CB 1.946 70.641 68.868 -0.288 0.000 1.392 21 T HN 0.179 nan 8.240 nan 0.000 0.500 22 I N 2.383 122.728 120.570 -0.374 0.000 2.926 22 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 22 I C 0.623 176.661 176.117 -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 1.800 122.138 120.400 -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 55.597 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 0.525 120.711 120.200 -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 0.499 56.892 56.400 -0.012 0.000 0.840 24 E CB 0.042 29.743 29.700 0.002 0.000 0.772 24 E HN 0.186 nan 8.360 nan 0.000 0.491 25 A N 1.048 123.845 122.820 -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 -0.057 51.963 52.037 -0.029 0.000 1.451 26 A CB -0.853 18.124 19.000 -0.038 0.000 1.025 26 A HN 0.713 nan 8.150 nan 0.000 0.625 35 A N 2.192 125.024 122.820 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 0.791 52.842 52.037 0.024 0.000 1.092 35 A CB -1.378 17.635 19.000 0.020 0.000 0.786 35 A HN 1.135 nan 8.150 nan 0.000 0.373 36 K N -0.819 119.615 120.400 0.057 0.000 1.761 36 K HA 0.746 5.066 4.320 -0.000 0.000 0.275 36 K C -0.451 176.252 176.600 0.171 0.000 0.950 36 K CA -0.199 56.140 56.287 0.087 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 57.531 58.000 -0.016 0.000 1.116 37 F CB 0.372 39.362 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 0.684 176.796 176.300 -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 41.196 40.800 -0.022 0.000 1.110 38 D HN 0.722 nan 8.370 nan 0.000 0.499 39 E N -0.357 119.592 120.200 -0.417 0.000 2.472 39 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 39 E C 0.959 177.415 176.600 -0.240 0.000 1.033 39 E CA 0.093 56.223 56.400 -0.450 0.000 0.886 39 E CB 0.432 29.841 29.700 -0.485 0.000 0.944 39 E HN 0.058 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 -0.916 67.901 68.868 -0.086 0.000 1.402 40 T HN -0.126 nan 8.240 nan 0.000 1.003 41 V N 1.647 121.475 119.914 -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 61.081 62.300 -0.143 0.000 0.928 41 V CB 2.050 33.795 31.823 -0.130 0.000 1.007 41 V HN 0.568 nan 8.190 nan 0.000 0.437 42 E N 1.214 121.303 120.200 -0.186 0.000 2.456 42 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 42 E C -1.896 174.612 176.600 -0.155 0.000 1.034 42 E CA -0.921 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 1.512 121.396 119.914 -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 62.010 62.300 0.028 0.000 0.814 43 V CB 0.624 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 2.558 121.621 119.070 -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 0.733 nan 8.280 nan 0.000 0.553 45 A N 1.797 124.679 122.820 0.102 0.000 2.540 45 A HA 0.013 4.333 4.320 -0.000 0.000 0.239 45 A C 0.781 178.383 177.584 0.030 0.000 1.061 45 A CA -0.066 52.002 52.037 0.052 0.000 0.758 45 A CB 0.432 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 0.045 120.455 120.400 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 0.582 56.870 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 1.315 43.371 42.059 -0.006 0.000 1.596 47 L HN 0.543 nan 8.230 nan 0.000 0.408 48 G N 0.198 108.996 108.800 -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 -1.032 173.866 174.900 -0.004 0.000 1.427 48 G CA -0.620 44.478 45.100 -0.003 0.000 1.109 48 G HN 0.449 nan 8.290 nan 0.000 0.553 49 I N 0.735 121.303 120.570 -0.004 0.000 3.584 49 I HA 0.021 4.191 4.170 -0.000 0.000 0.260 49 I C 0.356 176.471 176.117 -0.003 0.000 1.324 49 I CA -0.012 61.285 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 2.903 123.301 120.400 -0.003 0.000 2.325 50 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 50 D C -2.259 174.040 176.300 -0.001 0.000 1.196 50 D CA -1.079 52.920 54.000 -0.002 0.000 0.866 50 D CB 0.271 41.070 40.800 -0.002 0.000 1.101 50 D HN 0.200 nan 8.370 nan 0.000 0.476 51 P HA 0.115 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 -0.009 63.091 63.100 -0.001 0.000 0.768 51 P CB 0.729 32.429 31.700 -0.000 0.000 0.820 52 R N 1.811 122.311 120.500 -0.001 0.000 4.063 52 R HA -0.231 4.109 4.340 -0.000 0.000 0.274 52 R C -0.168 176.132 176.300 -0.001 0.000 0.242 52 R CA 0.728 56.828 56.100 -0.001 0.000 0.950 52 R CB -1.248 29.052 30.300 -0.000 0.000 1.029 52 R HN 0.452 nan 8.270 nan 0.000 0.546 53 R N 1.860 122.360 120.500 -0.001 0.000 2.346 53 R HA 0.406 4.746 4.340 -0.000 0.000 0.309 53 R C -0.690 175.610 176.300 -0.000 0.000 1.119 53 R CA 0.139 56.239 56.100 -0.001 0.000 1.112 53 R CB 1.468 31.767 30.300 -0.000 0.000 1.132 53 R HN 0.579 nan 8.270 nan 0.000 0.538 54 S N 0.553 116.253 115.700 -0.001 0.000 2.755 54 S HA 0.549 5.019 4.470 -0.000 0.000 0.286 54 S C -1.206 173.393 174.600 -0.001 0.000 1.207 54 S CA -0.889 57.310 58.200 -0.001 0.000 0.892 54 S CB 2.069 65.269 63.200 -0.000 0.000 1.240 54 S HN 0.452 nan 8.310 nan 0.000 0.525 55 D N -0.444 119.956 120.400 -0.001 0.000 4.461 55 D HA 0.292 4.932 4.640 -0.000 0.000 0.353 55 D C -1.092 175.208 176.300 -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 -1.090 174.910 176.000 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 0.847 39.336 38.487 0.003 0.000 1.306 57 N HN 0.377 nan 8.380 nan 0.000 1.287 58 V N 2.635 122.553 119.914 0.006 0.000 2.530 58 V HA 0.535 4.655 4.120 -0.000 0.000 0.282 58 V C 1.049 177.148 176.094 0.008 0.000 1.048 58 V CA -0.698 61.606 62.300 0.008 0.000 0.997 58 V CB 0.561 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 0.508 56.612 56.100 0.008 0.000 1.047 59 R CB -0.161 30.144 30.300 0.008 0.000 0.932 59 R HN 1.089 nan 8.270 nan 0.000 0.411 60 G N 2.682 111.486 108.800 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 -2.203 112.357 114.554 0.011 0.000 3.580 61 T HA -0.250 4.100 4.350 -0.000 0.000 0.402 61 T C 0.293 175.000 174.700 0.013 0.000 0.765 61 T CA 0.104 62.212 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 3.079 123.001 119.914 0.014 0.000 2.519 62 V HA 0.071 4.191 4.120 -0.000 0.000 0.258 62 V C 2.364 178.468 176.094 0.015 0.000 0.989 62 V CA 0.710 63.018 62.300 0.014 0.000 1.170 62 V CB -1.516 30.316 31.823 0.016 0.000 1.066 62 V HN 1.264 nan 8.190 nan 0.000 0.469 63 S N 4.449 120.156 115.700 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 -1.874 174.992 176.870 -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 0.556 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 0.765 63.758 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 -1.693 117.383 119.070 0.009 0.000 2.869 66 H HA 0.521 5.077 4.556 -0.000 0.000 0.342 66 H C 1.046 176.380 175.328 0.010 0.000 1.250 66 H CA -0.198 55.856 56.048 0.011 0.000 1.217 66 H CB 1.722 31.489 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 0.603 175.544 174.900 0.069 0.000 1.068 67 G CA 0.217 45.375 45.100 0.098 0.000 0.842 67 G HN 0.570 nan 8.290 nan 0.000 0.628 68 L N -0.797 120.460 121.223 0.057 0.000 5.134 68 L HA -0.237 4.103 4.340 -0.000 0.000 0.407 68 L C 1.658 178.548 176.870 0.034 0.000 0.869 68 L CA 0.751 55.594 54.840 0.006 0.000 1.827 68 L CB -1.516 40.539 42.059 -0.006 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 0.078 175.011 174.900 0.055 0.000 1.055 69 G CA 0.718 45.852 45.100 0.057 0.000 0.922 69 G HN 0.244 nan 8.290 nan 0.000 0.503 70 K N -0.396 120.030 120.400 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 55.333 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 2.317 122.139 119.800 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 28.368 28.738 0.041 0.000 1.467 71 Q HN 0.355 nan 8.270 nan 0.000 0.462 72 V N 2.184 122.117 119.914 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 0.888 63.207 62.300 0.031 0.000 1.282 72 V CB 0.169 32.008 31.823 0.026 0.000 0.877 72 V HN 0.534 nan 8.190 nan 0.000 0.504 73 R N 3.193 123.716 120.500 0.040 0.000 4.390 73 R HA 0.236 4.576 4.340 -0.000 0.000 0.229 73 R C -0.545 175.783 176.300 0.047 0.000 1.674 73 R CA -0.385 55.746 56.100 0.053 0.000 1.526 73 R CB 0.040 30.369 30.300 0.048 0.000 1.418 73 R HN 0.581 nan 8.270 nan 0.000 0.790 74 V N 2.834 122.773 119.914 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 0.349 62.669 62.300 0.034 0.000 1.127 74 V CB 0.339 32.178 31.823 0.027 0.000 0.925 74 V HN 0.491 nan 8.190 nan 0.000 0.480 75 L N 5.618 126.861 121.223 0.034 0.000 2.312 75 L HA 0.758 5.098 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 -0.335 54.527 54.840 0.036 0.000 0.805 75 L CB 1.170 43.247 42.059 0.030 0.000 1.174 75 L HN 0.722 nan 8.230 nan 0.000 0.434 76 A N 6.319 129.157 122.820 0.029 0.000 2.285 76 A HA 0.320 4.640 4.320 -0.000 0.000 0.310 76 A C 0.110 177.705 177.584 0.020 0.000 1.266 76 A CA -0.572 51.478 52.037 0.021 0.000 0.832 76 A CB 0.726 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 3.449 124.029 120.570 0.016 0.000 2.872 77 I HA 0.145 4.315 4.170 -0.000 0.000 0.278 77 I C 0.817 176.941 176.117 0.012 0.000 1.005 77 I CA 0.409 61.717 61.300 0.014 0.000 2.196 77 I CB -1.092 36.915 38.000 0.011 0.000 1.438 77 I HN 0.708 nan 8.210 nan 0.000 0.935 78 A N 5.133 127.961 122.820 0.014 0.000 2.918 78 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 78 A C 0.669 178.259 177.584 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 0.937 177.544 176.600 0.011 0.000 0.876 79 K CA -0.040 56.253 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 0.286 120.489 120.200 0.005 0.000 2.201 81 E HA 0.072 4.422 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 0.237 56.639 56.400 0.002 0.000 0.858 81 E CB 0.226 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 1.764 122.165 120.400 0.002 0.000 3.006 82 K HA 0.174 4.494 4.320 -0.000 0.000 0.262 82 K C -0.214 176.384 176.600 -0.003 0.000 1.289 82 K CA 0.117 56.404 56.287 -0.001 0.000 1.245 82 K CB 0.302 32.803 32.500 0.001 0.000 1.614 82 K HN 0.116 nan 8.250 nan 0.000 0.322 83 I N 1.222 121.788 120.570 -0.006 0.000 3.064 83 I HA 0.183 4.353 4.170 -0.000 0.000 0.340 83 I C 0.491 176.594 176.117 -0.023 0.000 1.405 83 I CA 0.029 61.322 61.300 -0.011 0.000 0.912 83 I CB -0.045 37.954 38.000 -0.001 0.000 1.993 83 I HN 0.187 nan 8.210 nan 0.000 0.547 84 K N 0.314 120.698 120.400 -0.026 0.000 2.826 84 K HA 0.197 4.517 4.320 -0.000 0.000 0.187 84 K C 1.080 177.660 176.600 -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 0.956 121.140 120.200 -0.026 0.000 2.364 85 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 85 E C 1.700 178.286 176.600 -0.023 0.000 0.888 85 E CA 0.495 56.881 56.400 -0.023 0.000 0.989 85 E CB 0.484 30.176 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 1.408 53.437 52.037 -0.014 0.000 0.665 86 A CB -0.317 18.679 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 0.327 176.887 176.600 -0.068 0.000 0.973 87 E CA 0.390 56.741 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 30.781 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 52.285 52.037 -0.008 0.000 0.991 89 A CB 0.715 19.711 19.000 -0.006 0.000 1.252 89 A HN 0.414 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 0.188 175.095 174.900 0.011 0.000 1.013 90 G CA 0.092 45.195 45.100 0.006 0.000 0.712 90 G HN 1.521 nan 8.290 nan 0.000 0.491 91 A N 0.526 123.350 122.820 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 0.504 52.553 52.037 0.019 0.000 0.820 91 A CB 0.915 19.927 19.000 0.019 0.000 1.218 91 A HN 0.315 nan 8.150 nan 0.000 0.482 92 D N -0.073 120.366 120.400 0.065 0.000 2.110 92 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 92 D C -0.226 176.134 176.300 0.099 0.000 0.975 92 D CA 1.476 55.547 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 -1.204 119.100 120.300 0.006 0.000 2.588 93 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 93 Y C -0.621 175.282 175.900 0.005 0.000 1.065 93 Y CA -1.065 57.038 58.100 0.005 0.000 1.038 93 Y CB 2.709 41.172 38.460 0.005 0.000 1.297 93 Y HN -0.244 nan 8.280 nan 0.000 0.467 94 V N 1.346 121.346 119.914 0.143 0.000 2.808 94 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 94 V C -0.187 175.957 176.094 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 0.063 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 -1.426 107.391 108.800 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 0.257 175.167 174.900 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 0.223 120.431 120.200 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 0.015 56.421 56.400 0.011 0.000 0.896 97 E CB 0.706 30.411 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 0.138 4.488 4.350 -0.000 0.000 0.188 98 E C 0.764 177.370 176.600 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 30.092 29.700 0.012 0.000 1.091 98 E HN 0.262 nan 8.360 nan 0.000 0.458 99 I N -0.295 120.281 120.570 0.011 0.000 4.620 99 I HA 0.018 4.188 4.170 -0.000 0.000 0.347 99 I C 1.200 177.321 176.117 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 1.080 121.655 120.570 0.008 0.000 2.072 100 I HA -0.223 3.947 4.170 -0.000 0.000 0.235 100 I C 1.813 177.933 176.117 0.005 0.000 1.058 100 I CA 1.934 63.238 61.300 0.006 0.000 1.320 100 I CB -0.787 37.217 38.000 0.006 0.000 1.047 100 I HN 0.342 nan 8.210 nan 0.000 0.397 101 Q N 0.073 119.876 119.800 0.004 0.000 2.201 101 Q HA 0.108 4.448 4.340 -0.000 0.000 0.236 101 Q C 1.514 177.516 176.000 0.003 0.000 0.857 101 Q CA 0.012 55.817 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 -0.597 119.805 120.400 0.003 0.000 2.262 102 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 102 K C 1.212 177.812 176.600 0.001 0.000 1.058 102 K CA 0.911 57.200 56.287 0.003 0.000 0.974 102 K CB -0.436 32.066 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 0.615 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 -1.319 119.904 121.223 0.000 0.000 2.701 104 L HA 0.553 4.893 4.340 -0.000 0.000 0.238 104 L C 1.486 178.356 176.870 -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 0.502 54.502 54.000 -0.001 0.000 0.861 105 D CB -0.033 40.767 40.800 -0.001 0.000 1.062 105 D HN 1.232 nan 8.370 nan 0.000 0.481 106 G N -2.525 106.273 108.800 -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 0.769 nan 8.290 nan 0.000 0.561 107 W N 0.083 121.381 121.300 -0.003 0.000 3.405 107 W HA 0.543 5.203 4.660 -0.000 0.000 0.300 107 W C 1.305 177.821 176.519 -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 29.156 29.460 -0.003 0.000 1.087 107 W HN 1.359 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 1.275 177.570 176.300 -0.008 0.000 0.901 108 M CA 1.454 56.750 55.300 -0.007 0.000 1.064 108 M CB -0.999 31.596 32.600 -0.007 0.000 1.861 108 M HN 0.465 nan 8.290 nan 0.000 0.638 109 D N -0.690 119.706 120.400 -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 1.655 55.651 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 0.310 119.919 119.600 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 0.127 175.033 174.900 0.010 0.000 1.394 121 G CA -0.176 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 1.122 177.219 176.094 0.005 0.000 0.990 123 V CA 1.051 63.354 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 3.745 112.548 108.800 0.005 0.000 2.794 124 G HA2 0.607 4.567 3.960 -0.000 0.000 0.249 124 G HA3 0.607 4.567 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 0.326 4.796 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 2.064 nan 8.310 nan 0.000 1.707 126 K N -0.373 120.028 120.400 0.002 0.000 2.404 126 K HA 0.815 5.135 4.320 -0.000 0.000 0.194 126 K C 1.610 178.211 176.600 0.002 0.000 1.023 126 K CA 1.651 57.939 56.287 0.002 0.000 1.094 126 K CB -1.347 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 0.116 54.958 54.840 0.003 0.000 0.907 127 L CB -0.612 41.449 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 1.832 178.134 176.300 0.004 0.000 1.056 129 R CA 1.054 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 0.372 120.944 120.570 0.003 0.000 2.882 130 I HA 0.672 4.842 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 -0.992 37.010 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 2.096 178.968 176.870 0.003 0.000 1.045 131 L CA 1.139 55.980 54.840 0.003 0.000 0.863 131 L CB -0.762 41.299 42.059 0.003 0.000 1.189 131 L HN 0.629 nan 8.230 nan 0.000 0.484 132 G N -2.078 106.723 108.800 0.003 0.000 3.324 132 G HA2 0.458 4.418 3.960 -0.000 0.000 0.251 132 G HA3 0.458 4.418 3.960 -0.000 0.000 0.251 132 G C -0.359 174.543 174.900 0.003 0.000 1.072 132 G CA 1.143 46.245 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 1.425 178.726 177.300 0.003 0.000 1.274 133 P CA 1.103 64.205 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 -0.298 120.203 120.500 0.002 0.000 2.297 134 R HA 0.546 4.886 4.340 -0.000 0.000 0.197 134 R C 1.416 177.717 176.300 0.001 0.000 0.943 134 R CA 1.377 57.478 56.100 0.002 0.000 1.038 134 R CB -0.711 29.590 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 0.090 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 0.137 177.438 177.300 0.002 0.000 1.417 140 P CA 1.523 64.624 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 -0.400 176.203 176.600 0.005 0.000 0.961 141 K CA 0.032 56.321 56.287 0.004 0.000 0.833 141 K CB 0.936 33.439 32.500 0.005 0.000 1.102 141 K HN 1.575 nan 8.250 nan 0.000 0.436 142 A N 1.203 124.026 122.820 0.005 0.000 2.530 142 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 142 A C 0.055 177.642 177.584 0.005 0.000 1.059 142 A CA 0.123 52.163 52.037 0.006 0.000 0.782 142 A CB 0.803 19.806 19.000 0.006 0.000 1.301 142 A HN 1.871 nan 8.150 nan 0.000 0.394 143 G N -0.319 108.484 108.800 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 0.330 175.234 174.900 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 -1.358 113.199 114.554 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 1.848 63.951 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 -0.022 119.896 119.914 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 61.626 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 -1.158 107.647 108.800 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 0.542 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 -1.097 118.856 119.950 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 57.337 58.000 0.004 0.000 0.972 147 F CB 1.320 40.322 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 -0.425 175.086 175.510 0.002 0.000 1.436 148 N CA 0.206 53.257 53.050 0.002 0.000 0.843 148 N CB -0.257 38.231 38.487 0.002 0.000 1.734 148 N HN 2.236 nan 8.380 nan 0.000 0.746 149 I N -0.298 120.273 120.570 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 1.330 62.631 61.300 0.001 0.000 1.182 149 I CB -0.692 37.309 38.000 0.001 0.000 1.007 149 I HN 0.929 nan 8.210 nan 0.000 0.479 150 G N -0.404 108.396 108.800 0.000 0.000 2.727 150 G HA2 0.542 4.502 3.960 -0.000 0.000 0.203 150 G HA3 0.542 4.502 3.960 -0.000 0.000 0.203 150 G C 0.454 175.354 174.900 -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 -2.526 117.674 120.200 -0.001 0.000 2.393 151 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 151 E C 0.535 177.134 176.600 -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 -0.242 120.327 120.570 -0.002 0.000 2.830 152 I HA 0.589 4.759 4.170 -0.000 0.000 0.263 152 I C 1.614 177.729 176.117 -0.003 0.000 1.230 152 I CA 1.996 63.295 61.300 -0.001 0.000 1.480 152 I CB -1.505 36.494 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 1.313 121.810 120.500 -0.004 0.000 3.086 154 R HA 0.771 5.111 4.340 -0.000 0.000 0.286 154 R C 0.344 176.643 176.300 -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 1.511 178.111 176.600 0.001 0.000 1.030 155 E CA 1.609 58.009 56.400 -0.000 0.000 0.869 155 E CB 0.081 29.781 29.700 -0.001 0.000 0.857 155 E HN 2.058 nan 8.360 nan 0.000 0.505 156 I N 0.096 120.667 120.570 0.000 0.000 3.874 156 I HA 0.713 4.883 4.170 -0.000 0.000 0.331 156 I C 1.726 177.844 176.117 0.002 0.000 1.489 156 I CA 0.632 61.933 61.300 0.001 0.000 1.187 156 I CB -0.724 37.276 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 0.821 5.141 4.320 -0.000 0.000 0.268 157 K C 0.512 177.115 176.600 0.005 0.000 1.217 157 K CA 0.405 56.694 56.287 0.003 0.000 1.242 157 K CB -0.875 31.626 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 1.217 178.806 177.584 0.008 0.000 1.091 158 A CA 0.149 52.190 52.037 0.007 0.000 0.812 158 A CB -0.142 18.861 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 -1.322 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 0.667 176.798 176.117 0.024 0.000 0.885 161 I CA 1.569 62.881 61.300 0.021 0.000 0.940 161 I CB -0.735 37.278 38.000 0.021 0.000 3.409 161 I HN 0.909 nan 8.210 nan 0.000 0.934 162 E N 0.160 120.374 120.200 0.024 0.000 2.068 162 E HA 0.789 5.139 4.350 -0.000 0.000 0.201 162 E C 1.260 177.877 176.600 0.028 0.000 0.947 162 E CA 1.552 57.970 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 -0.701 119.264 119.950 0.026 0.000 2.509 163 F HA 0.849 5.376 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 0.173 58.187 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 -0.425 120.084 120.500 0.015 0.000 2.787 164 R HA 0.891 5.231 4.340 -0.000 0.000 0.097 164 R C 0.117 176.425 176.300 0.013 0.000 0.862 164 R CA 0.814 56.922 56.100 0.013 0.000 0.681 164 R CB -0.534 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 0.613 5.353 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 1.546 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 0.550 54.557 54.000 0.011 0.000 1.364 166 D CB -0.855 39.957 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 31.872 32.500 0.001 0.000 1.400 167 K HN 1.897 nan 8.250 nan 0.000 0.522 168 T N -0.569 113.982 114.554 -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 0.917 63.011 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 1.233 nan 8.240 nan 0.000 0.518 169 G N 0.514 109.303 108.800 -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 1.223 176.110 174.900 -0.022 0.000 1.028 169 G CA 1.197 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 -0.498 122.312 122.820 -0.017 0.000 1.467 170 A HA -0.371 3.949 4.320 -0.000 0.000 0.224 170 A C 2.481 180.055 177.584 -0.018 0.000 0.387 170 A CA 3.069 55.097 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 2.934 64.219 61.300 -0.025 0.000 1.397 171 I CB -1.484 36.498 38.000 -0.030 0.000 1.072 171 I HN 2.651 nan 8.210 nan 0.000 0.417 172 H N -2.147 116.902 119.070 -0.035 0.000 5.381 172 H HA 0.779 5.335 4.556 -0.000 0.000 0.787 172 H C 0.646 175.944 175.328 -0.049 0.000 1.983 172 H CA -0.270 55.756 56.048 -0.037 0.000 1.552 172 H CB -0.696 29.041 29.762 -0.041 0.000 3.941 172 H HN 1.679 nan 8.280 nan 0.000 0.557 173 A N 3.598 126.397 122.820 -0.035 0.000 2.848 173 A HA 0.635 4.955 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 3.428 55.444 52.037 -0.034 0.000 1.013 173 A CB -1.571 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 29.903 31.700 -0.009 0.000 0.389 175 V N -3.307 116.625 119.914 0.030 0.000 5.406 175 V HA 0.254 4.374 4.120 -0.000 0.000 0.323 175 V C 0.814 176.999 176.094 0.151 0.000 0.668 175 V CA 2.096 64.468 62.300 0.119 0.000 1.227 175 V CB -1.888 29.852 31.823 -0.139 0.000 1.455 175 V HN 1.875 nan 8.190 nan 0.000 0.456 176 G N 2.421 111.324 108.800 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 -1.960 118.448 120.400 0.013 0.000 2.450 177 K HA 0.993 5.313 4.320 -0.000 0.000 0.248 177 K C -0.026 176.552 176.600 -0.036 0.000 1.056 177 K CA -0.260 56.017 56.287 -0.017 0.000 0.974 177 K CB 1.275 33.767 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 -0.019 18.928 19.000 -0.088 0.000 1.299 178 A HN 1.865 nan 8.150 nan 0.000 0.427 179 S N -0.589 115.017 115.700 -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 -2.006 117.761 119.950 -0.305 0.000 2.754 180 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 180 F C -2.338 173.362 175.800 -0.166 0.000 1.156 180 F CA -1.309 56.426 58.000 -0.441 0.000 0.950 180 F CB 0.939 39.237 39.000 -1.169 0.000 1.388 180 F HN 0.513 nan 8.300 nan 0.000 0.485 181 P HA 0.505 nan 4.420 nan 0.000 0.301 181 P C -1.865 175.525 177.300 0.150 0.000 1.560 181 P CA 0.942 64.089 63.100 0.079 0.000 0.784 181 P CB -1.679 30.091 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 32.189 31.700 0.199 0.000 1.751 183 E N -1.405 118.818 120.200 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 -0.159 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 0.100 120.534 120.400 0.058 0.000 2.849 184 K HA 0.836 5.156 4.320 -0.000 0.000 0.175 184 K C 2.429 179.076 176.600 0.079 0.000 1.113 184 K CA 1.979 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 0.675 121.955 121.223 0.096 0.000 2.627 185 L HA 0.628 4.968 4.340 -0.000 0.000 0.233 185 L C 2.514 179.461 176.870 0.127 0.000 1.144 185 L CA 1.566 56.481 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 -0.143 122.760 122.820 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 1.458 53.630 52.037 0.225 0.000 0.622 186 A CB -0.990 18.163 19.000 0.256 0.000 0.824 186 A HN 0.868 nan 8.150 nan 0.000 0.444 187 D N -0.810 119.692 120.400 0.171 0.000 2.403 187 D HA 0.045 4.685 4.640 -0.000 0.000 0.227 187 D C 1.164 177.534 176.300 0.116 0.000 0.995 187 D CA 1.264 55.314 54.000 0.084 0.000 0.928 187 D CB -1.532 39.267 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 1.574 62.947 61.300 0.122 0.000 1.478 189 I CB -1.688 36.464 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 58.517 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 -0.445 122.408 122.820 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 1.664 53.733 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 -0.620 119.349 119.950 0.031 0.000 2.552 192 F HA 0.244 4.771 4.527 -0.000 0.000 0.292 192 F C 1.821 177.631 175.800 0.017 0.000 1.137 192 F CA 1.951 59.962 58.000 0.018 0.000 1.496 192 F CB -1.888 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 1.134 62.448 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 0.028 0.000 2.159 194 R HA 0.220 4.560 4.340 -0.000 0.000 0.237 194 R C 2.344 178.659 176.300 0.026 0.000 1.131 194 R CA 2.304 58.420 56.100 0.027 0.000 0.982 194 R CB -1.741 28.576 30.300 0.029 0.000 0.868 194 R HN 1.725 nan 8.270 nan 0.000 0.453 195 A N 0.056 122.892 122.820 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 1.231 53.283 52.037 0.026 0.000 0.640 195 A CB -0.358 18.660 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 2.199 179.077 176.870 0.013 0.000 1.149 196 L CA 1.997 56.846 54.840 0.015 0.000 0.872 196 L CB -2.486 39.581 42.059 0.013 0.000 0.992 196 L HN 0.733 nan 8.230 nan 0.000 0.447 197 E N 0.166 120.375 120.200 0.015 0.000 2.396 197 E HA 0.223 4.573 4.350 -0.000 0.000 0.200 197 E C 1.580 178.187 176.600 0.011 0.000 1.023 197 E CA 0.755 57.163 56.400 0.013 0.000 0.857 197 E CB -0.801 28.908 29.700 0.015 0.000 0.775 197 E HN 1.605 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 1.038 178.626 177.584 0.008 0.000 1.597 198 A CA 1.174 53.216 52.037 0.010 0.000 1.241 198 A CB -1.457 17.549 19.000 0.010 0.000 1.061 198 A HN 1.100 nan 8.150 nan 0.000 0.576 199 H N -0.050 119.024 119.070 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 1.100 nan 8.280 nan 0.000 0.557 200 K N 1.041 121.444 120.400 0.005 0.000 2.367 200 K HA 0.808 5.128 4.320 -0.000 0.000 0.263 200 K C -2.545 174.057 176.600 0.003 0.000 1.000 200 K CA -0.674 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 0.823 32.525 31.700 0.003 0.000 3.264 202 E N -0.129 120.071 120.200 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 -2.305 106.495 108.800 0.001 0.000 2.704 203 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 1.499 203 G CA 0.638 45.739 45.100 0.001 0.000 1.146 203 G HN 1.488 nan 8.290 nan 0.000 0.558 204 A N 0.044 122.864 122.820 0.001 0.000 2.898 204 A HA 0.803 5.123 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 -0.696 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 0.123 176.724 176.600 0.002 0.000 0.847 205 K CA 0.129 56.417 56.287 0.001 0.000 0.989 205 K CB -0.905 31.595 32.500 0.000 0.000 1.935 205 K HN 1.873 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 0.143 175.045 174.900 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 -0.368 114.189 114.554 0.005 0.000 2.933 207 T HA 0.660 5.010 4.350 -0.000 0.000 0.263 207 T C 0.146 174.850 174.700 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 67.968 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 3.122 208 F HA 0.850 5.377 4.527 -0.000 0.000 0.325 208 F C 0.459 176.265 175.800 0.009 0.000 1.162 208 F CA -0.951 57.055 58.000 0.010 0.000 0.876 208 F CB 0.450 39.455 39.000 0.010 0.000 1.429 208 F HN 1.903 nan 8.300 nan 0.000 0.484 209 L N -1.241 119.988 121.223 0.011 0.000 2.912 209 L HA 0.524 4.864 4.340 -0.000 0.000 0.588 209 L C 0.189 177.070 176.870 0.017 0.000 1.307 209 L CA 0.788 55.634 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 -0.316 120.194 120.500 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 57.190 56.100 0.021 0.000 1.158 210 R CB -0.145 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 -1.908 113.808 115.700 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 -0.564 62.670 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 0.023 176.051 176.094 -0.111 0.000 1.061 212 V CA 0.217 62.468 62.300 -0.081 0.000 0.913 212 V CB 0.590 32.377 31.823 -0.060 0.000 1.005 212 V HN 2.883 nan 8.190 nan 0.000 0.428 213 Y N 0.788 120.986 120.300 -0.170 0.000 2.989 213 Y HA 0.603 5.153 4.550 -0.000 0.000 0.400 213 Y C -0.027 175.741 175.900 -0.219 0.000 1.246 213 Y CA -0.508 57.497 58.100 -0.158 0.000 1.107 213 Y CB -1.405 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 -2.892 116.933 119.914 -0.148 0.000 3.180 214 V HA 0.892 5.012 4.120 -0.000 0.000 0.266 214 V C 1.250 177.300 176.094 -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 0.041 114.568 114.554 -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 -3.514 111.028 114.554 -0.021 0.000 3.994 216 T HA 0.747 5.097 4.350 -0.000 0.000 0.343 216 T C 1.446 176.136 174.700 -0.016 0.000 0.860 216 T CA 1.636 63.726 62.100 -0.017 0.000 1.249 216 T CB -0.712 68.143 68.868 -0.021 0.000 0.957 216 T HN 2.830 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 -0.580 174.099 174.700 -0.034 0.000 2.044 217 T CA 0.874 62.962 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 0.257 119.841 119.600 -0.027 0.000 2.325 218 M HA 0.861 5.341 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 0.815 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 1.196 109.975 108.800 -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 -2.581 172.303 174.900 -0.027 0.000 1.376 219 G CA -0.688 44.394 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 0.742 63.829 63.100 -0.021 0.000 1.457 220 P CB 1.688 33.384 31.700 -0.006 0.000 2.971 221 S N -0.358 115.326 115.700 -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 0.004 58.188 58.200 -0.026 0.000 0.827 221 S CB 0.501 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 0.656 120.571 119.914 0.003 0.000 2.843 222 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 222 V C 0.882 176.992 176.094 0.026 0.000 1.120 222 V CA 1.299 63.610 62.300 0.017 0.000 1.254 222 V CB -0.971 30.869 31.823 0.027 0.000 0.901 222 V HN 1.624 nan 8.190 nan 0.000 0.503 223 R N 2.958 123.473 120.500 0.027 0.000 2.603 223 R HA 1.056 5.396 4.340 -0.000 0.000 0.231 223 R C 0.184 176.507 176.300 0.038 0.000 1.263 223 R CA 1.047 57.166 56.100 0.032 0.000 1.102 223 R CB 0.636 30.951 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