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 2wdj_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 0.000 176.639 176.600 0.065 0.000 0.988 18 K CA 0.000 56.299 56.287 0.020 0.000 0.838 18 K CB 0.000 32.510 32.500 0.016 0.000 1.064 19 V N 1.137 121.119 119.914 0.114 0.000 0.395 19 V HA -0.422 3.698 4.120 -0.000 0.000 0.091 19 V C 0.060 176.372 176.094 0.363 0.000 2.724 19 V CA 2.655 65.083 62.300 0.213 0.000 3.804 19 V CB -2.215 29.779 31.823 0.284 0.000 1.063 19 V HN 1.129 nan 8.190 nan 0.000 1.117 20 Y N -1.951 118.353 120.300 0.005 0.000 1.972 20 Y HA 0.419 4.969 4.550 -0.000 0.000 0.309 20 Y C 0.179 176.083 175.900 0.007 0.000 1.565 20 Y CA 0.036 58.139 58.100 0.006 0.000 1.064 20 Y CB 0.043 38.507 38.460 0.006 0.000 4.714 20 Y HN 0.389 nan 8.280 nan 0.000 0.143 21 T N 1.943 116.284 114.554 -0.354 0.000 3.477 21 T HA 0.450 4.800 4.350 -0.000 0.000 0.347 21 T C -0.192 174.082 174.700 -0.711 0.000 1.567 21 T CA -0.411 61.466 62.100 -0.372 0.000 1.169 21 T CB -1.021 67.777 68.868 -0.117 0.000 1.196 21 T HN 0.474 nan 8.240 nan 0.000 0.768 22 I N 3.652 123.827 120.570 -0.658 0.000 2.818 22 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 22 I C 1.068 177.026 176.117 -0.265 0.000 1.160 22 I CA 0.125 61.125 61.300 -0.500 0.000 1.370 22 I CB -0.373 37.471 38.000 -0.259 0.000 1.440 22 I HN 0.629 nan 8.210 nan 0.000 0.555 23 D N 4.878 125.150 120.400 -0.213 0.000 2.264 23 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 23 D C 1.236 177.502 176.300 -0.057 0.000 0.966 23 D CA 0.980 54.924 54.000 -0.094 0.000 0.864 23 D CB 0.332 41.113 40.800 -0.032 0.000 0.933 23 D HN 0.517 nan 8.370 nan 0.000 0.499 24 E N 0.693 120.861 120.200 -0.054 0.000 2.510 24 E HA -0.040 4.310 4.350 -0.000 0.000 0.202 24 E C 1.663 178.243 176.600 -0.033 0.000 1.072 24 E CA 0.123 56.507 56.400 -0.026 0.000 0.883 24 E CB -0.178 29.512 29.700 -0.015 0.000 0.818 24 E HN 0.241 nan 8.360 nan 0.000 0.548 25 A N 0.853 123.642 122.820 -0.052 0.000 1.874 25 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 25 A C 1.991 179.553 177.584 -0.038 0.000 1.189 25 A CA 0.935 52.944 52.037 -0.048 0.000 0.615 25 A CB -0.328 18.635 19.000 -0.063 0.000 0.830 25 A HN 0.251 nan 8.150 nan 0.000 0.443 26 A N 0.971 123.767 122.820 -0.041 0.000 2.478 26 A HA 0.268 4.588 4.320 -0.000 0.000 0.239 26 A C 0.986 178.556 177.584 -0.024 0.000 1.480 26 A CA 0.062 52.075 52.037 -0.039 0.000 1.308 26 A CB -1.085 17.883 19.000 -0.054 0.000 0.899 26 A HN 0.691 nan 8.150 nan 0.000 0.600 35 A N 1.122 123.962 122.820 0.032 0.000 2.532 35 A HA 0.624 4.944 4.320 -0.000 0.000 0.140 35 A C -0.718 176.897 177.584 0.052 0.000 1.501 35 A CA 0.045 52.101 52.037 0.032 0.000 2.471 35 A CB -0.158 18.855 19.000 0.021 0.000 2.540 35 A HN 0.391 nan 8.150 nan 0.000 1.089 36 K N 0.756 121.191 120.400 0.058 0.000 2.117 36 K HA 0.538 4.858 4.320 -0.000 0.000 0.240 36 K C -0.317 176.379 176.600 0.161 0.000 1.031 36 K CA -0.917 55.424 56.287 0.091 0.000 0.909 36 K CB 0.062 32.605 32.500 0.071 0.000 1.097 36 K HN 0.528 nan 8.250 nan 0.000 0.492 37 F N 2.534 122.482 119.950 -0.003 0.000 2.548 37 F HA -0.109 4.418 4.527 0.000 0.000 0.403 37 F C 0.066 175.861 175.800 -0.009 0.000 1.004 37 F CA -0.185 57.812 58.000 -0.004 0.000 1.177 37 F CB 0.359 39.357 39.000 -0.004 0.000 0.974 37 F HN 0.525 nan 8.300 nan 0.000 0.541 38 D N 7.230 127.610 120.400 -0.033 0.000 2.449 38 D HA -0.069 4.571 4.640 -0.000 0.000 0.278 38 D C 0.304 176.332 176.300 -0.453 0.000 1.417 38 D CA 1.052 54.929 54.000 -0.205 0.000 1.192 38 D CB 0.195 40.925 40.800 -0.116 0.000 1.129 38 D HN 0.697 nan 8.370 nan 0.000 0.539 39 E N -0.120 119.883 120.200 -0.327 0.000 2.862 39 E HA -0.017 4.333 4.350 -0.000 0.000 0.204 39 E C 1.010 177.513 176.600 -0.161 0.000 0.966 39 E CA -0.008 56.204 56.400 -0.313 0.000 1.257 39 E CB 0.771 30.267 29.700 -0.340 0.000 1.053 39 E HN 0.108 nan 8.360 nan 0.000 0.487 40 T N 0.467 114.951 114.554 -0.116 0.000 3.100 40 T HA 0.039 4.389 4.350 -0.000 0.000 0.253 40 T C 1.061 175.728 174.700 -0.055 0.000 1.118 40 T CA 0.125 62.186 62.100 -0.065 0.000 1.058 40 T CB -0.111 68.731 68.868 -0.044 0.000 0.953 40 T HN 0.119 nan 8.240 nan 0.000 0.515 41 V N 0.675 120.542 119.914 -0.078 0.000 3.209 41 V HA 0.307 4.427 4.120 -0.000 0.000 0.305 41 V C 0.021 176.099 176.094 -0.027 0.000 1.127 41 V CA -0.422 61.843 62.300 -0.058 0.000 1.235 41 V CB 0.294 32.066 31.823 -0.085 0.000 0.987 41 V HN 0.493 nan 8.190 nan 0.000 0.499 42 E N 1.582 121.787 120.200 0.009 0.000 2.437 42 E HA 0.713 5.063 4.350 -0.000 0.000 0.253 42 E C -0.885 175.737 176.600 0.037 0.000 0.905 42 E CA -0.916 55.518 56.400 0.055 0.000 0.871 42 E CB 2.107 31.940 29.700 0.221 0.000 1.649 42 E HN 0.329 nan 8.360 nan 0.000 0.422 43 V N 0.295 120.231 119.914 0.036 0.000 3.172 43 V HA 0.129 4.249 4.120 -0.000 0.000 0.343 43 V C -0.640 175.459 176.094 0.008 0.000 1.429 43 V CA -0.329 61.975 62.300 0.006 0.000 1.149 43 V CB -0.485 31.322 31.823 -0.028 0.000 1.106 43 V HN 0.537 nan 8.190 nan 0.000 0.526 44 H N 1.442 120.499 119.070 -0.021 0.000 3.152 44 H HA 0.344 4.900 4.556 -0.000 0.000 0.319 44 H C 0.609 175.929 175.328 -0.014 0.000 0.994 44 H CA 1.608 57.646 56.048 -0.017 0.000 1.370 44 H CB 0.748 30.499 29.762 -0.018 0.000 1.322 44 H HN 0.602 nan 8.280 nan 0.000 0.590 45 A N 2.383 125.241 122.820 0.064 0.000 4.106 45 A HA 0.749 5.069 4.320 -0.000 0.000 0.175 45 A C -0.862 176.746 177.584 0.039 0.000 0.668 45 A CA -0.295 51.766 52.037 0.040 0.000 0.819 45 A CB 0.950 19.954 19.000 0.007 0.000 1.738 45 A HN 0.510 nan 8.150 nan 0.000 0.848 46 K N -0.315 120.096 120.400 0.018 0.000 2.104 46 K HA 0.240 4.560 4.320 -0.000 0.000 0.392 46 K C -1.189 175.416 176.600 0.008 0.000 1.692 46 K CA 0.559 56.855 56.287 0.015 0.000 1.183 46 K CB -1.050 31.463 32.500 0.023 0.000 1.399 46 K HN 1.178 nan 8.250 nan 0.000 0.464 47 L N -0.074 121.151 121.223 0.003 0.000 2.793 47 L HA 0.928 5.268 4.340 -0.000 0.000 0.242 47 L C 0.654 177.525 176.870 0.001 0.000 1.315 47 L CA -0.854 53.987 54.840 0.001 0.000 1.263 47 L CB 0.305 42.363 42.059 -0.001 0.000 2.076 47 L HN 0.487 nan 8.230 nan 0.000 0.575 48 G N 0.921 109.721 108.800 0.000 0.000 2.367 48 G HA2 0.420 4.380 3.960 -0.000 0.000 0.280 48 G HA3 0.420 4.380 3.960 -0.000 0.000 0.280 48 G C -0.104 174.796 174.900 -0.000 0.000 1.175 48 G CA -0.345 44.755 45.100 0.001 0.000 1.001 48 G HN 0.339 nan 8.290 nan 0.000 0.437 49 I N 1.890 122.460 120.570 0.000 0.000 3.185 49 I HA -0.127 4.043 4.170 -0.000 0.000 0.300 49 I C 1.104 177.221 176.117 -0.001 0.000 1.245 49 I CA -0.345 60.955 61.300 -0.000 0.000 1.413 49 I CB 0.305 38.306 38.000 0.001 0.000 1.324 49 I HN 0.655 nan 8.210 nan 0.000 0.588 50 D N 5.766 126.165 120.400 -0.002 0.000 2.659 50 D HA -0.063 4.577 4.640 -0.000 0.000 0.264 50 D C -2.329 173.971 176.300 -0.001 0.000 1.329 50 D CA -0.716 53.283 54.000 -0.002 0.000 0.963 50 D CB -0.651 40.148 40.800 -0.002 0.000 1.136 50 D HN 0.303 nan 8.370 nan 0.000 0.554 51 P HA 0.192 nan 4.420 nan 0.000 0.294 51 P C 0.626 177.926 177.300 -0.001 0.000 1.294 51 P CA -0.515 62.585 63.100 -0.001 0.000 0.827 51 P CB 1.920 33.620 31.700 -0.001 0.000 0.992 52 R N 2.014 122.514 120.500 -0.000 0.000 3.442 52 R HA -0.244 4.096 4.340 -0.000 0.000 0.216 52 R C 0.347 176.646 176.300 -0.001 0.000 0.747 52 R CA 1.615 57.715 56.100 -0.000 0.000 1.290 52 R CB -1.468 28.831 30.300 -0.000 0.000 0.787 52 R HN 0.537 nan 8.270 nan 0.000 0.625 53 R N 0.955 121.455 120.500 -0.001 0.000 2.688 53 R HA 0.294 4.634 4.340 -0.000 0.000 0.396 53 R C -0.751 175.548 176.300 -0.001 0.000 1.081 53 R CA 0.401 56.501 56.100 -0.001 0.000 1.093 53 R CB 1.547 31.846 30.300 -0.001 0.000 1.338 53 R HN 0.571 nan 8.270 nan 0.000 0.613 54 S N -1.222 114.477 115.700 -0.001 0.000 3.047 54 S HA 0.448 4.918 4.470 -0.000 0.000 0.308 54 S C -1.260 173.338 174.600 -0.002 0.000 1.245 54 S CA -0.402 57.797 58.200 -0.002 0.000 1.109 54 S CB 1.694 64.892 63.200 -0.002 0.000 1.417 54 S HN 0.122 nan 8.310 nan 0.000 0.555 55 D N -0.092 120.306 120.400 -0.003 0.000 5.084 55 D HA 0.309 4.949 4.640 -0.000 0.000 0.336 55 D C -1.435 174.862 176.300 -0.005 0.000 1.840 55 D CA -0.142 53.855 54.000 -0.004 0.000 0.994 55 D CB -0.270 40.527 40.800 -0.004 0.000 1.589 55 D HN 0.841 nan 8.370 nan 0.000 0.701 56 Q N 0.291 120.087 119.800 -0.007 0.000 2.418 56 Q HA 0.612 4.952 4.340 -0.000 0.000 0.282 56 Q C -1.521 174.473 176.000 -0.010 0.000 1.044 56 Q CA -0.803 54.995 55.803 -0.008 0.000 0.813 56 Q CB 2.230 30.962 28.738 -0.010 0.000 1.428 56 Q HN 0.449 nan 8.270 nan 0.000 0.402 57 N N 1.512 120.206 118.700 -0.010 0.000 2.542 57 N HA 0.276 5.016 4.740 -0.000 0.000 0.288 57 N C -0.339 175.164 175.510 -0.012 0.000 1.115 57 N CA -0.196 52.847 53.050 -0.012 0.000 0.924 57 N CB 2.067 40.548 38.487 -0.009 0.000 1.526 57 N HN 0.735 nan 8.380 nan 0.000 0.515 58 V N 1.720 121.625 119.914 -0.016 0.000 4.096 58 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 58 V C 0.584 176.672 176.094 -0.011 0.000 1.025 58 V CA -0.051 62.240 62.300 -0.016 0.000 1.064 58 V CB -0.074 31.736 31.823 -0.021 0.000 1.187 58 V HN 0.573 nan 8.190 nan 0.000 0.462 59 R N 0.114 120.608 120.500 -0.010 0.000 2.732 59 R HA 0.582 4.921 4.340 -0.000 0.000 0.278 59 R C 0.174 176.471 176.300 -0.005 0.000 0.976 59 R CA -0.207 55.890 56.100 -0.006 0.000 0.963 59 R CB 0.947 31.245 30.300 -0.004 0.000 1.150 59 R HN 1.074 nan 8.270 nan 0.000 0.478 60 G N 0.815 109.613 108.800 -0.003 0.000 2.396 60 G HA2 0.254 4.214 3.960 -0.000 0.000 0.292 60 G HA3 0.254 4.214 3.960 -0.000 0.000 0.292 60 G C 0.148 175.049 174.900 0.001 0.000 1.106 60 G CA 0.306 45.405 45.100 -0.001 0.000 1.055 60 G HN 0.815 nan 8.290 nan 0.000 0.424 61 T N -1.823 112.731 114.554 0.000 0.000 3.704 61 T HA -0.258 4.092 4.350 -0.000 0.000 0.388 61 T C 0.303 175.005 174.700 0.005 0.000 0.763 61 T CA 0.113 62.215 62.100 0.003 0.000 2.005 61 T CB -2.473 66.398 68.868 0.007 0.000 1.752 61 T HN 1.063 nan 8.240 nan 0.000 0.747 62 V N 2.444 122.359 119.914 0.002 0.000 2.442 62 V HA 0.026 4.146 4.120 -0.000 0.000 0.272 62 V C 2.181 178.282 176.094 0.011 0.000 0.989 62 V CA 0.735 63.038 62.300 0.005 0.000 1.123 62 V CB -0.624 31.200 31.823 0.002 0.000 1.008 62 V HN 0.928 nan 8.190 nan 0.000 0.469 63 S N 4.010 119.718 115.700 0.013 0.000 2.545 63 S HA -0.277 4.193 4.470 -0.000 0.000 0.311 63 S C 1.132 175.750 174.600 0.029 0.000 1.239 63 S CA 1.913 60.125 58.200 0.020 0.000 1.200 63 S CB -0.428 62.782 63.200 0.018 0.000 1.217 63 S HN 0.942 nan 8.310 nan 0.000 0.441 64 L N 0.609 121.851 121.223 0.031 0.000 2.932 64 L HA -0.079 4.261 4.340 -0.000 0.000 0.604 64 L C -2.452 174.460 176.870 0.070 0.000 1.002 64 L CA 0.155 55.023 54.840 0.046 0.000 1.316 64 L CB -0.651 41.433 42.059 0.041 0.000 1.668 64 L HN 0.192 nan 8.230 nan 0.000 0.803 65 P HA -0.001 nan 4.420 nan 0.000 0.229 65 P C 0.405 177.744 177.300 0.065 0.000 1.597 65 P CA 0.676 63.804 63.100 0.047 0.000 1.030 65 P CB 0.037 31.752 31.700 0.026 0.000 1.897 66 H N -0.191 118.887 119.070 0.012 0.000 2.359 66 H HA 0.059 4.615 4.556 -0.000 0.000 0.166 66 H C 1.596 176.935 175.328 0.018 0.000 0.898 66 H CA 1.424 57.481 56.048 0.015 0.000 0.819 66 H CB 0.827 30.595 29.762 0.009 0.000 0.888 66 H HN 0.287 nan 8.280 nan 0.000 0.441 67 G N 2.300 111.205 108.800 0.176 0.000 4.148 67 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.221 67 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.221 67 G C 0.872 175.837 174.900 0.108 0.000 1.373 67 G CA 0.568 45.735 45.100 0.111 0.000 0.940 67 G HN 0.490 nan 8.290 nan 0.000 0.610 68 L N -0.082 121.245 121.223 0.173 0.000 4.367 68 L HA -0.189 4.151 4.340 -0.000 0.000 0.424 68 L C 1.640 178.564 176.870 0.089 0.000 1.152 68 L CA 0.910 55.820 54.840 0.117 0.000 0.974 68 L CB -1.685 40.357 42.059 -0.028 0.000 2.012 68 L HN 2.393 nan 8.230 nan 0.000 0.922 69 G N 0.616 109.466 108.800 0.083 0.000 2.357 69 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.282 69 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.282 69 G C 0.418 175.352 174.900 0.056 0.000 0.910 69 G CA 0.520 45.660 45.100 0.066 0.000 1.267 69 G HN 0.292 nan 8.290 nan 0.000 0.476 70 K N -0.045 120.380 120.400 0.042 0.000 2.185 70 K HA 0.227 4.546 4.320 -0.000 0.000 0.271 70 K C 0.725 177.345 176.600 0.033 0.000 1.013 70 K CA -0.782 55.524 56.287 0.031 0.000 0.943 70 K CB 1.015 33.525 32.500 0.016 0.000 0.998 70 K HN 0.375 nan 8.250 nan 0.000 0.468 71 Q N 2.194 122.014 119.800 0.033 0.000 2.903 71 Q HA 0.045 4.385 4.340 -0.000 0.000 0.243 71 Q C -0.935 175.085 176.000 0.033 0.000 1.366 71 Q CA 0.104 55.928 55.803 0.036 0.000 0.898 71 Q CB -0.727 28.033 28.738 0.036 0.000 1.718 71 Q HN 0.256 nan 8.270 nan 0.000 0.557 72 V N 4.705 124.639 119.914 0.032 0.000 2.439 72 V HA 0.171 4.291 4.120 -0.000 0.000 0.271 72 V C 0.570 176.688 176.094 0.039 0.000 1.040 72 V CA -0.026 62.292 62.300 0.030 0.000 1.002 72 V CB 0.670 32.508 31.823 0.026 0.000 1.000 72 V HN 0.541 nan 8.190 nan 0.000 0.477 73 R N 3.708 124.232 120.500 0.039 0.000 3.436 73 R HA 0.295 4.635 4.340 -0.000 0.000 0.247 73 R C -0.591 175.736 176.300 0.045 0.000 1.434 73 R CA -0.498 55.633 56.100 0.052 0.000 1.543 73 R CB 0.737 31.064 30.300 0.045 0.000 1.289 73 R HN 0.578 nan 8.270 nan 0.000 0.664 74 V N 3.407 123.347 119.914 0.042 0.000 2.484 74 V HA -0.114 4.006 4.120 -0.000 0.000 0.276 74 V C 0.881 176.998 176.094 0.039 0.000 0.976 74 V CA 0.542 62.862 62.300 0.033 0.000 1.141 74 V CB -0.199 31.640 31.823 0.027 0.000 0.975 74 V HN 0.610 nan 8.190 nan 0.000 0.466 75 L N 6.238 127.479 121.223 0.031 0.000 2.395 75 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 75 L C 1.069 177.954 176.870 0.025 0.000 1.223 75 L CA -0.384 54.474 54.840 0.031 0.000 1.093 75 L CB 0.033 42.105 42.059 0.021 0.000 1.349 75 L HN 0.732 nan 8.230 nan 0.000 0.427 76 A N 4.414 127.251 122.820 0.029 0.000 2.473 76 A HA 0.061 4.381 4.320 -0.000 0.000 0.282 76 A C 1.175 178.771 177.584 0.020 0.000 1.163 76 A CA -0.261 51.789 52.037 0.022 0.000 0.827 76 A CB 0.036 19.049 19.000 0.021 0.000 1.098 76 A HN 0.721 nan 8.150 nan 0.000 0.515 77 I N 2.423 123.002 120.570 0.015 0.000 3.294 77 I HA -0.076 4.094 4.170 -0.000 0.000 0.287 77 I C 1.635 177.760 176.117 0.012 0.000 1.328 77 I CA 0.731 62.039 61.300 0.013 0.000 1.375 77 I CB -1.829 36.177 38.000 0.010 0.000 1.045 77 I HN 0.736 nan 8.210 nan 0.000 0.522 78 A N 0.992 123.820 122.820 0.014 0.000 2.641 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.228 78 A C 1.347 178.937 177.584 0.011 0.000 1.049 78 A CA 0.476 52.520 52.037 0.012 0.000 0.779 78 A CB -0.102 18.906 19.000 0.013 0.000 0.947 78 A HN 0.454 nan 8.150 nan 0.000 0.498 79 K N 1.340 121.745 120.400 0.009 0.000 2.665 79 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 79 K C 1.214 177.820 176.600 0.010 0.000 1.021 79 K CA 0.739 57.031 56.287 0.008 0.000 1.066 79 K CB -0.460 32.044 32.500 0.006 0.000 0.849 79 K HN 1.525 nan 8.250 nan 0.000 0.500 80 G N 1.278 110.085 108.800 0.012 0.000 2.141 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 80 G C 0.363 175.270 174.900 0.012 0.000 0.984 80 G CA 0.140 45.248 45.100 0.014 0.000 0.660 80 G HN 0.498 nan 8.290 nan 0.000 0.525 81 E N -0.808 119.398 120.200 0.009 0.000 2.541 81 E HA 0.150 4.500 4.350 -0.000 0.000 0.219 81 E C 1.097 177.699 176.600 0.004 0.000 0.922 81 E CA -0.233 56.170 56.400 0.006 0.000 1.095 81 E CB 0.457 30.159 29.700 0.004 0.000 1.112 81 E HN 0.309 nan 8.360 nan 0.000 0.516 82 K N 1.526 121.929 120.400 0.006 0.000 3.165 82 K HA 0.203 4.523 4.320 -0.000 0.000 0.259 82 K C 0.084 176.686 176.600 0.004 0.000 1.282 82 K CA 0.004 56.293 56.287 0.004 0.000 1.259 82 K CB 0.426 32.930 32.500 0.006 0.000 1.546 82 K HN 0.043 nan 8.250 nan 0.000 0.384 83 I N -0.185 120.385 120.570 0.000 0.000 4.240 83 I HA 0.045 4.215 4.170 -0.000 0.000 0.331 83 I C 0.640 176.742 176.117 -0.026 0.000 1.381 83 I CA 0.316 61.614 61.300 -0.004 0.000 1.136 83 I CB 0.228 38.236 38.000 0.012 0.000 1.137 83 I HN 0.104 nan 8.210 nan 0.000 0.411 84 K N 0.869 121.255 120.400 -0.023 0.000 2.374 84 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 84 K C 0.661 177.242 176.600 -0.032 0.000 1.040 84 K CA 0.193 56.462 56.287 -0.030 0.000 1.085 84 K CB 1.145 33.633 32.500 -0.020 0.000 0.873 84 K HN 0.168 nan 8.250 nan 0.000 0.539 85 E N -0.876 119.307 120.200 -0.029 0.000 2.614 85 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 85 E C 0.313 176.900 176.600 -0.022 0.000 0.930 85 E CA 0.078 56.463 56.400 -0.025 0.000 1.346 85 E CB 1.124 30.814 29.700 -0.016 0.000 1.252 85 E HN 0.166 nan 8.360 nan 0.000 0.647 86 A N 0.760 123.566 122.820 -0.022 0.000 2.275 86 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 86 A C 1.406 178.976 177.584 -0.022 0.000 1.201 86 A CA 0.249 52.279 52.037 -0.012 0.000 0.843 86 A CB 0.027 19.027 19.000 -0.000 0.000 0.873 86 A HN 0.041 nan 8.150 nan 0.000 0.492 87 E N -0.293 119.875 120.200 -0.053 0.000 2.473 87 E HA 0.069 4.419 4.350 -0.000 0.000 0.204 87 E C -0.492 176.064 176.600 -0.074 0.000 0.994 87 E CA 0.186 56.529 56.400 -0.095 0.000 0.945 87 E CB 0.448 30.034 29.700 -0.189 0.000 0.990 87 E HN 0.613 nan 8.360 nan 0.000 0.493 88 E N -0.100 120.071 120.200 -0.049 0.000 3.626 88 E HA 0.380 4.730 4.350 -0.000 0.000 0.245 88 E C -0.610 175.978 176.600 -0.020 0.000 1.236 88 E CA -0.170 56.209 56.400 -0.035 0.000 1.072 88 E CB 1.652 31.328 29.700 -0.039 0.000 1.309 88 E HN 0.119 nan 8.360 nan 0.000 0.400 89 A N 0.303 123.116 122.820 -0.012 0.000 2.487 89 A HA 0.460 4.780 4.320 -0.000 0.000 0.192 89 A C 0.961 178.546 177.584 0.001 0.000 1.709 89 A CA 0.198 52.232 52.037 -0.005 0.000 1.105 89 A CB 0.447 19.444 19.000 -0.005 0.000 1.081 89 A HN 0.504 nan 8.150 nan 0.000 0.445 90 G N -1.510 107.292 108.800 0.003 0.000 3.268 90 G HA2 0.555 4.515 3.960 -0.000 0.000 0.220 90 G HA3 0.555 4.515 3.960 -0.000 0.000 0.220 90 G C 0.056 174.965 174.900 0.015 0.000 0.942 90 G CA 0.964 46.070 45.100 0.010 0.000 0.918 90 G HN 1.841 nan 8.290 nan 0.000 0.658 91 A N -0.130 122.698 122.820 0.013 0.000 2.533 91 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 91 A C 0.454 178.050 177.584 0.021 0.000 1.228 91 A CA 0.574 52.625 52.037 0.025 0.000 0.689 91 A CB 0.694 19.712 19.000 0.030 0.000 1.303 91 A HN 0.226 nan 8.150 nan 0.000 0.444 92 D N -1.861 118.572 120.400 0.056 0.000 2.525 92 D HA 0.211 4.851 4.640 -0.000 0.000 0.248 92 D C 0.009 176.317 176.300 0.013 0.000 1.000 92 D CA 1.013 55.053 54.000 0.065 0.000 0.923 92 D CB 0.181 41.078 40.800 0.162 0.000 1.101 92 D HN 0.433 nan 8.370 nan 0.000 0.493 93 Y N -0.387 119.916 120.300 0.005 0.000 2.805 93 Y HA 0.500 5.050 4.550 -0.000 0.000 0.323 93 Y C -0.694 175.208 175.900 0.004 0.000 1.279 93 Y CA -1.024 57.079 58.100 0.004 0.000 1.103 93 Y CB 2.406 40.868 38.460 0.004 0.000 1.324 93 Y HN -0.086 nan 8.280 nan 0.000 0.498 94 V N -1.038 119.005 119.914 0.216 0.000 2.966 94 V HA 0.790 4.910 4.120 -0.000 0.000 0.288 94 V C -0.531 175.628 176.094 0.108 0.000 1.380 94 V CA -0.536 61.832 62.300 0.114 0.000 0.966 94 V CB 0.821 32.678 31.823 0.057 0.000 1.115 94 V HN 0.988 nan 8.190 nan 0.000 0.436 95 G N 1.318 110.161 108.800 0.072 0.000 2.849 95 G HA2 0.965 4.925 3.960 -0.000 0.000 0.174 95 G HA3 0.965 4.925 3.960 -0.000 0.000 0.174 95 G C 0.201 175.123 174.900 0.038 0.000 1.370 95 G CA -0.079 45.054 45.100 0.054 0.000 1.040 95 G HN 1.688 nan 8.290 nan 0.000 0.582 96 G N -1.859 106.957 108.800 0.027 0.000 2.894 96 G HA2 0.396 4.356 3.960 -0.000 0.000 0.164 96 G HA3 0.396 4.356 3.960 -0.000 0.000 0.164 96 G C -0.144 174.764 174.900 0.014 0.000 1.180 96 G CA -0.057 45.054 45.100 0.020 0.000 0.997 96 G HN 0.409 nan 8.290 nan 0.000 0.572 97 E N 0.320 120.527 120.200 0.012 0.000 2.474 97 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 97 E C 1.111 177.716 176.600 0.008 0.000 1.039 97 E CA 0.131 56.536 56.400 0.009 0.000 0.881 97 E CB 0.672 30.376 29.700 0.008 0.000 0.970 97 E HN 0.551 nan 8.360 nan 0.000 0.486 98 E N 0.365 120.570 120.200 0.010 0.000 2.474 98 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 98 E C 1.340 177.943 176.600 0.006 0.000 1.041 98 E CA 0.291 56.696 56.400 0.008 0.000 0.874 98 E CB 0.316 30.022 29.700 0.010 0.000 0.914 98 E HN 0.319 nan 8.360 nan 0.000 0.498 99 I N 0.652 121.226 120.570 0.006 0.000 3.956 99 I HA -0.030 4.140 4.170 -0.000 0.000 0.333 99 I C 1.654 177.772 176.117 0.002 0.000 1.302 99 I CA -0.087 61.215 61.300 0.003 0.000 1.122 99 I CB 0.201 38.203 38.000 0.004 0.000 1.013 99 I HN 0.088 nan 8.210 nan 0.000 0.405 100 I N 0.936 121.508 120.570 0.003 0.000 2.163 100 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 100 I C 1.957 178.075 176.117 0.001 0.000 1.081 100 I CA 1.992 63.294 61.300 0.003 0.000 1.353 100 I CB -0.684 37.318 38.000 0.004 0.000 1.054 100 I HN 0.391 nan 8.210 nan 0.000 0.407 101 Q N -0.736 119.065 119.800 0.001 0.000 2.179 101 Q HA 0.103 4.443 4.340 -0.000 0.000 0.244 101 Q C 1.816 177.816 176.000 0.000 0.000 0.808 101 Q CA 0.366 56.169 55.803 0.001 0.000 0.955 101 Q CB 0.551 29.290 28.738 0.001 0.000 1.141 101 Q HN 0.449 nan 8.270 nan 0.000 0.485 102 K N 0.168 120.568 120.400 0.001 0.000 2.404 102 K HA 0.356 4.676 4.320 -0.000 0.000 0.194 102 K C 1.233 177.832 176.600 -0.002 0.000 1.023 102 K CA 0.972 57.259 56.287 0.000 0.000 1.094 102 K CB -0.203 32.298 32.500 0.002 0.000 0.841 102 K HN 0.251 nan 8.250 nan 0.000 0.523 103 I N -2.386 118.182 120.570 -0.003 0.000 4.864 103 I HA 0.557 4.727 4.170 -0.000 0.000 0.337 103 I C 2.115 178.229 176.117 -0.006 0.000 1.283 103 I CA 0.659 61.956 61.300 -0.006 0.000 1.350 103 I CB 0.017 38.013 38.000 -0.007 0.000 1.412 103 I HN 0.333 nan 8.210 nan 0.000 0.487 104 L N -0.478 120.743 121.223 -0.004 0.000 2.611 104 L HA 0.562 4.902 4.340 -0.000 0.000 0.229 104 L C 1.579 178.447 176.870 -0.003 0.000 1.137 104 L CA 1.968 56.806 54.840 -0.003 0.000 0.901 104 L CB -1.822 40.236 42.059 -0.002 0.000 1.098 104 L HN 0.741 nan 8.230 nan 0.000 0.456 105 D N -0.595 119.803 120.400 -0.003 0.000 2.379 105 D HA 0.378 5.018 4.640 -0.000 0.000 0.218 105 D C 1.486 177.783 176.300 -0.004 0.000 1.006 105 D CA 0.605 54.603 54.000 -0.003 0.000 0.893 105 D CB 0.118 40.917 40.800 -0.002 0.000 1.019 105 D HN 0.693 nan 8.370 nan 0.000 0.503 106 G N -0.991 107.806 108.800 -0.005 0.000 2.356 106 G HA2 0.385 4.345 3.960 -0.000 0.000 0.300 106 G HA3 0.385 4.345 3.960 -0.000 0.000 0.300 106 G C 0.470 175.366 174.900 -0.007 0.000 1.107 106 G CA 0.178 45.275 45.100 -0.006 0.000 0.960 106 G HN 0.846 nan 8.290 nan 0.000 0.418 107 W N 1.471 122.767 121.300 -0.006 0.000 1.113 107 W HA 0.496 5.156 4.660 -0.000 0.000 0.544 107 W C 0.750 177.264 176.519 -0.008 0.000 0.576 107 W CA -0.089 57.252 57.345 -0.007 0.000 2.557 107 W CB -0.903 28.554 29.460 -0.005 0.000 1.173 107 W HN 1.595 nan 8.180 nan 0.000 0.190 108 M N -0.138 119.455 119.600 -0.010 0.000 6.017 108 M HA 0.390 4.870 4.480 -0.000 0.000 0.706 108 M C -0.110 176.179 176.300 -0.017 0.000 2.511 108 M CA 1.187 56.479 55.300 -0.013 0.000 0.137 108 M CB -0.940 31.652 32.600 -0.013 0.000 1.735 108 M HN 1.302 nan 8.290 nan 0.000 0.751 109 D N -1.148 119.241 120.400 -0.017 0.000 2.690 109 D HA 0.749 5.389 4.640 -0.000 0.000 0.235 109 D C 1.335 177.623 176.300 -0.021 0.000 1.327 109 D CA 1.143 55.130 54.000 -0.021 0.000 1.264 109 D CB -0.769 40.020 40.800 -0.017 0.000 1.574 109 D HN 2.192 nan 8.370 nan 0.000 0.421 120 M N 0.594 120.199 119.600 0.009 0.000 2.732 120 M HA 0.706 5.186 4.480 -0.000 0.000 0.120 120 M C -0.004 176.301 176.300 0.008 0.000 0.904 120 M CA 0.550 55.855 55.300 0.008 0.000 0.672 120 M CB 0.161 32.764 32.600 0.006 0.000 3.104 120 M HN 2.549 nan 8.290 nan 0.000 0.307 121 G N 1.905 110.712 108.800 0.011 0.000 3.541 121 G HA2 0.690 4.650 3.960 -0.000 0.000 0.253 121 G HA3 0.690 4.650 3.960 -0.000 0.000 0.253 121 G C 0.662 175.567 174.900 0.009 0.000 1.017 121 G CA 0.715 45.821 45.100 0.010 0.000 1.832 121 G HN 2.345 nan 8.290 nan 0.000 0.649 122 A N -0.251 122.573 122.820 0.007 0.000 2.582 122 A HA 0.448 4.768 4.320 -0.000 0.000 0.248 122 A C 0.898 178.485 177.584 0.006 0.000 1.127 122 A CA 0.590 52.631 52.037 0.006 0.000 0.822 122 A CB -0.017 18.986 19.000 0.005 0.000 1.069 122 A HN 1.547 nan 8.150 nan 0.000 0.522 123 V N 0.728 120.645 119.914 0.005 0.000 2.498 123 V HA 0.549 4.669 4.120 -0.000 0.000 0.279 123 V C 1.074 177.170 176.094 0.004 0.000 1.048 123 V CA -0.021 62.282 62.300 0.005 0.000 0.967 123 V CB 0.268 32.094 31.823 0.005 0.000 0.988 123 V HN 1.370 nan 8.190 nan 0.000 0.473 124 G N 2.535 111.337 108.800 0.003 0.000 2.489 124 G HA2 0.643 4.603 3.960 -0.000 0.000 0.271 124 G HA3 0.643 4.603 3.960 -0.000 0.000 0.271 124 G C 0.828 175.729 174.900 0.002 0.000 1.427 124 G CA 0.929 46.031 45.100 0.003 0.000 1.057 124 G HN 2.624 nan 8.290 nan 0.000 0.532 125 S N -2.408 113.293 115.700 0.002 0.000 4.151 125 S HA 0.193 4.663 4.470 -0.000 0.000 0.622 125 S C 1.309 175.910 174.600 0.002 0.000 1.877 125 S CA 2.697 60.898 58.200 0.002 0.000 4.244 125 S CB -1.562 61.639 63.200 0.002 0.000 0.203 125 S HN 2.149 nan 8.310 nan 0.000 0.468 126 K N -0.528 119.873 120.400 0.002 0.000 3.165 126 K HA 0.830 5.150 4.320 -0.000 0.000 0.206 126 K C 0.138 176.739 176.600 0.002 0.000 1.123 126 K CA 1.002 57.289 56.287 0.002 0.000 0.978 126 K CB -0.162 32.339 32.500 0.001 0.000 0.749 126 K HN 2.309 nan 8.250 nan 0.000 0.454 127 L N 0.694 121.918 121.223 0.002 0.000 2.353 127 L HA 0.787 5.127 4.340 -0.000 0.000 0.269 127 L C 0.910 177.781 176.870 0.002 0.000 1.085 127 L CA -0.527 54.315 54.840 0.002 0.000 0.938 127 L CB 0.042 42.102 42.059 0.003 0.000 1.312 127 L HN 0.671 nan 8.230 nan 0.000 0.429 128 G N 1.421 110.222 108.800 0.002 0.000 2.279 128 G HA2 0.326 4.286 3.960 -0.000 0.000 0.285 128 G HA3 0.326 4.286 3.960 -0.000 0.000 0.285 128 G C 0.956 175.857 174.900 0.002 0.000 0.910 128 G CA 0.523 45.624 45.100 0.002 0.000 1.477 128 G HN 1.602 nan 8.290 nan 0.000 0.385 129 R N 1.270 121.771 120.500 0.002 0.000 2.404 129 R HA 0.444 4.784 4.340 -0.000 0.000 0.236 129 R C 1.727 178.028 176.300 0.002 0.000 1.044 129 R CA 0.817 56.919 56.100 0.003 0.000 1.133 129 R CB -0.818 29.484 30.300 0.003 0.000 1.142 129 R HN 1.290 nan 8.270 nan 0.000 0.512 130 I N -1.266 119.305 120.570 0.002 0.000 3.806 130 I HA 0.619 4.789 4.170 -0.000 0.000 0.321 130 I C 1.712 177.830 176.117 0.001 0.000 1.315 130 I CA 0.732 62.032 61.300 0.001 0.000 1.148 130 I CB -0.279 37.722 38.000 0.001 0.000 1.028 130 I HN 0.491 nan 8.210 nan 0.000 0.415 131 L N -0.299 120.925 121.223 0.001 0.000 2.737 131 L HA 0.782 5.122 4.340 -0.000 0.000 0.236 131 L C 1.324 178.194 176.870 0.001 0.000 1.219 131 L CA 0.801 55.642 54.840 0.001 0.000 1.021 131 L CB -0.964 41.096 42.059 0.002 0.000 1.291 131 L HN 0.977 nan 8.230 nan 0.000 0.470 132 G N -3.797 105.003 108.800 0.001 0.000 4.491 132 G HA2 0.319 4.279 3.960 -0.000 0.000 0.216 132 G HA3 0.319 4.279 3.960 -0.000 0.000 0.216 132 G C -0.521 174.379 174.900 0.001 0.000 0.705 132 G CA 1.303 46.404 45.100 0.001 0.000 0.832 132 G HN 0.535 nan 8.290 nan 0.000 0.602 133 P HA 0.552 nan 4.420 nan 0.000 0.258 133 P C 0.744 178.044 177.300 0.000 0.000 1.174 133 P CA 1.597 64.697 63.100 0.001 0.000 0.899 133 P CB 0.271 31.972 31.700 0.002 0.000 1.163 134 R N 0.298 120.798 120.500 0.000 0.000 3.956 134 R HA 0.665 5.005 4.340 -0.000 0.000 0.237 134 R C 0.718 177.018 176.300 -0.001 0.000 1.552 134 R CA 0.494 56.594 56.100 -0.000 0.000 1.529 134 R CB -0.724 29.576 30.300 -0.000 0.000 1.376 134 R HN 0.719 nan 8.270 nan 0.000 0.733 135 G N -1.186 107.613 108.800 -0.001 0.000 2.485 135 G HA2 0.569 4.529 3.960 -0.000 0.000 0.182 135 G HA3 0.569 4.529 3.960 -0.000 0.000 0.182 135 G C 0.393 175.292 174.900 -0.002 0.000 1.172 135 G CA 0.014 45.114 45.100 -0.001 0.000 0.996 135 G HN 1.292 nan 8.290 nan 0.000 0.496 140 P HA 0.951 nan 4.420 nan 0.000 0.328 140 P C -0.832 176.467 177.300 -0.002 0.000 1.020 140 P CA 0.749 63.848 63.100 -0.003 0.000 0.893 140 P CB 0.391 32.089 31.700 -0.003 0.000 1.307 141 K N -1.163 119.236 120.400 -0.002 0.000 2.559 141 K HA 0.561 4.881 4.320 -0.000 0.000 0.279 141 K C 0.416 177.016 176.600 0.000 0.000 0.967 141 K CA 0.809 57.096 56.287 -0.001 0.000 1.000 141 K CB -0.742 31.758 32.500 0.000 0.000 0.890 141 K HN 2.260 nan 8.250 nan 0.000 0.501 142 A N 1.282 124.102 122.820 0.000 0.000 1.476 142 A HA 0.559 4.879 4.320 -0.000 0.000 0.244 142 A C 0.387 177.971 177.584 0.001 0.000 1.127 142 A CA 0.382 52.420 52.037 0.001 0.000 0.900 142 A CB -0.173 18.828 19.000 0.001 0.000 0.969 142 A HN 1.947 nan 8.150 nan 0.000 0.390 143 G N 0.224 109.025 108.800 0.001 0.000 3.394 143 G HA2 0.794 4.754 3.960 -0.000 0.000 0.153 143 G HA3 0.794 4.754 3.960 -0.000 0.000 0.153 143 G C 0.839 175.739 174.900 0.002 0.000 1.355 143 G CA 1.231 46.331 45.100 0.001 0.000 1.281 143 G HN 1.626 nan 8.290 nan 0.000 0.738 144 T N -0.694 113.861 114.554 0.002 0.000 2.895 144 T HA 0.757 5.107 4.350 -0.000 0.000 0.386 144 T C 0.564 175.266 174.700 0.004 0.000 1.112 144 T CA 2.187 64.289 62.100 0.002 0.000 1.070 144 T CB -0.330 68.539 68.868 0.002 0.000 1.319 144 T HN 2.068 nan 8.240 nan 0.000 0.519 145 V N -2.204 117.712 119.914 0.004 0.000 3.314 145 V HA 0.687 4.807 4.120 -0.000 0.000 0.278 145 V C 0.154 176.251 176.094 0.005 0.000 1.709 145 V CA -0.555 61.748 62.300 0.005 0.000 1.042 145 V CB 1.199 33.025 31.823 0.005 0.000 1.231 145 V HN 1.492 nan 8.190 nan 0.000 0.476 146 G N -1.106 107.697 108.800 0.006 0.000 2.557 146 G HA2 0.992 4.952 3.960 -0.000 0.000 0.302 146 G HA3 0.992 4.952 3.960 -0.000 0.000 0.302 146 G C -0.587 174.316 174.900 0.004 0.000 1.311 146 G CA 0.046 45.150 45.100 0.005 0.000 1.030 146 G HN 2.272 nan 8.290 nan 0.000 0.509 147 F N -1.270 118.682 119.950 0.004 0.000 2.434 147 F HA 0.721 5.248 4.527 -0.000 0.000 0.355 147 F C 0.386 176.188 175.800 0.003 0.000 1.115 147 F CA -0.306 57.696 58.000 0.003 0.000 1.010 147 F CB 0.536 39.538 39.000 0.003 0.000 1.234 147 F HN 1.598 nan 8.300 nan 0.000 0.439 148 N N 0.488 119.189 118.700 0.003 0.000 4.302 148 N HA 0.495 5.235 4.740 -0.000 0.000 0.123 148 N C -0.445 175.067 175.510 0.002 0.000 1.259 148 N CA 0.341 53.393 53.050 0.002 0.000 1.592 148 N CB -0.931 37.557 38.487 0.002 0.000 1.661 148 N HN 2.186 nan 8.380 nan 0.000 0.785 149 I N -0.793 119.778 120.570 0.002 0.000 3.812 149 I HA 0.730 4.900 4.170 -0.000 0.000 0.319 149 I C 1.719 177.837 176.117 0.002 0.000 1.353 149 I CA 0.980 62.281 61.300 0.003 0.000 1.170 149 I CB -0.070 37.931 38.000 0.003 0.000 1.057 149 I HN 1.066 nan 8.210 nan 0.000 0.411 150 G N -0.473 108.328 108.800 0.001 0.000 3.277 150 G HA2 0.612 4.572 3.960 -0.000 0.000 0.243 150 G HA3 0.612 4.572 3.960 -0.000 0.000 0.243 150 G C 0.211 175.111 174.900 0.000 0.000 1.107 150 G CA 1.379 46.480 45.100 0.001 0.000 0.771 150 G HN 1.444 nan 8.290 nan 0.000 0.544 151 E N -2.809 117.392 120.200 0.000 0.000 2.348 151 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 151 E C -0.324 176.276 176.600 -0.000 0.000 1.244 151 E CA -0.184 56.216 56.400 -0.001 0.000 0.943 151 E CB -0.434 29.265 29.700 -0.002 0.000 1.332 151 E HN 1.193 nan 8.360 nan 0.000 0.397 152 I N 0.020 120.589 120.570 -0.002 0.000 3.837 152 I HA 0.802 4.972 4.170 -0.000 0.000 0.332 152 I C 1.283 177.399 176.117 -0.002 0.000 1.484 152 I CA 1.747 63.047 61.300 -0.001 0.000 1.223 152 I CB -1.627 36.372 38.000 -0.003 0.000 1.257 152 I HN 2.384 nan 8.210 nan 0.000 0.421 153 I N -1.802 118.768 120.570 -0.001 0.000 2.088 153 I HA 0.910 5.080 4.170 -0.000 0.000 0.314 153 I C -0.195 175.921 176.117 -0.001 0.000 2.687 153 I CA 0.086 61.385 61.300 -0.001 0.000 1.025 153 I CB 0.182 38.180 38.000 -0.003 0.000 1.994 153 I HN 1.602 nan 8.210 nan 0.000 0.626 154 R N -0.892 119.607 120.500 -0.001 0.000 2.907 154 R HA 0.920 5.260 4.340 -0.000 0.000 0.266 154 R C 0.425 176.724 176.300 -0.001 0.000 1.031 154 R CA 1.372 57.471 56.100 -0.001 0.000 0.904 154 R CB -0.556 29.744 30.300 0.000 0.000 1.358 154 R HN 2.719 nan 8.270 nan 0.000 0.438 155 E N -0.124 120.075 120.200 -0.001 0.000 2.379 155 E HA 0.591 4.941 4.350 -0.000 0.000 0.209 155 E C 0.664 177.264 176.600 -0.000 0.000 1.284 155 E CA 0.956 57.356 56.400 -0.001 0.000 1.333 155 E CB -1.394 28.306 29.700 -0.001 0.000 1.307 155 E HN 2.413 nan 8.360 nan 0.000 0.441 156 I N -2.567 118.003 120.570 0.000 0.000 2.943 156 I HA 0.567 4.737 4.170 -0.000 0.000 0.291 156 I C -0.247 175.871 176.117 0.002 0.000 1.550 156 I CA -0.384 60.917 61.300 0.001 0.000 1.321 156 I CB -0.770 37.230 38.000 0.001 0.000 1.739 156 I HN 0.694 nan 8.210 nan 0.000 0.423 157 K N 3.420 123.822 120.400 0.002 0.000 2.655 157 K HA 0.996 5.316 4.320 -0.000 0.000 0.213 157 K C 0.185 176.788 176.600 0.005 0.000 1.126 157 K CA 0.456 56.745 56.287 0.003 0.000 1.076 157 K CB 1.053 33.555 32.500 0.002 0.000 1.644 157 K HN 2.710 nan 8.250 nan 0.000 0.523 158 A N -0.547 122.277 122.820 0.006 0.000 2.286 158 A HA 0.774 5.094 4.320 -0.000 0.000 0.286 158 A C 1.363 178.953 177.584 0.009 0.000 1.097 158 A CA 0.196 52.238 52.037 0.009 0.000 0.821 158 A CB 0.125 19.130 19.000 0.008 0.000 1.076 158 A HN 2.089 nan 8.150 nan 0.000 0.490 159 G N -1.499 107.308 108.800 0.012 0.000 2.272 159 G HA2 0.119 4.079 3.960 -0.000 0.000 0.280 159 G HA3 0.119 4.079 3.960 -0.000 0.000 0.280 159 G C 0.439 175.346 174.900 0.012 0.000 1.067 159 G CA 1.185 46.293 45.100 0.013 0.000 0.902 159 G HN 1.961 nan 8.290 nan 0.000 0.500 160 R N -2.093 118.415 120.500 0.013 0.000 2.544 160 R HA 0.791 5.131 4.340 -0.000 0.000 0.303 160 R C 1.543 177.852 176.300 0.015 0.000 0.939 160 R CA 1.555 57.663 56.100 0.012 0.000 1.102 160 R CB -0.067 30.239 30.300 0.010 0.000 1.440 160 R HN 2.002 nan 8.270 nan 0.000 0.532 161 I N -0.657 119.923 120.570 0.017 0.000 3.597 161 I HA 0.733 4.903 4.170 -0.000 0.000 0.323 161 I C 0.768 176.899 176.117 0.023 0.000 1.535 161 I CA 0.630 61.943 61.300 0.021 0.000 1.028 161 I CB -0.003 38.010 38.000 0.022 0.000 1.354 161 I HN 0.591 nan 8.210 nan 0.000 0.544 162 E N 0.085 120.297 120.200 0.021 0.000 3.262 162 E HA 0.723 5.073 4.350 -0.000 0.000 0.485 162 E C 1.397 178.008 176.600 0.018 0.000 0.288 162 E CA 1.291 57.705 56.400 0.023 0.000 2.824 162 E CB -0.611 29.102 29.700 0.022 0.000 2.232 162 E HN 1.811 nan 8.360 nan 0.000 0.424 163 F N -0.786 119.171 119.950 0.013 0.000 2.415 163 F HA 0.776 5.303 4.527 -0.000 0.000 0.220 163 F C 1.975 177.777 175.800 0.002 0.000 0.876 163 F CA 1.619 59.622 58.000 0.004 0.000 1.067 163 F CB -0.678 38.323 39.000 0.001 0.000 2.152 163 F HN 0.968 nan 8.300 nan 0.000 0.651 164 R N -1.849 118.649 120.500 -0.003 0.000 2.972 164 R HA 0.696 5.036 4.340 -0.000 0.000 0.091 164 R C -0.006 176.288 176.300 -0.009 0.000 0.518 164 R CA 1.543 57.640 56.100 -0.004 0.000 0.321 164 R CB -0.761 29.536 30.300 -0.005 0.000 0.284 164 R HN 2.678 nan 8.270 nan 0.000 0.318 165 N N -2.085 116.607 118.700 -0.014 0.000 3.227 165 N HA 0.582 5.322 4.740 -0.000 0.000 0.241 165 N C -1.208 174.285 175.510 -0.028 0.000 1.480 165 N CA 0.931 53.970 53.050 -0.019 0.000 0.886 165 N CB 1.033 39.512 38.487 -0.015 0.000 1.406 165 N HN 1.779 nan 8.380 nan 0.000 0.514 166 D N -1.001 119.378 120.400 -0.034 0.000 3.171 166 D HA 0.695 5.335 4.640 -0.000 0.000 0.240 166 D C 0.508 176.780 176.300 -0.047 0.000 1.432 166 D CA 1.113 55.084 54.000 -0.047 0.000 0.892 166 D CB -0.766 39.992 40.800 -0.070 0.000 1.499 166 D HN 1.105 nan 8.370 nan 0.000 0.597 167 K N -0.475 119.905 120.400 -0.034 0.000 2.345 167 K HA 0.762 5.082 4.320 -0.000 0.000 0.247 167 K C 1.590 178.171 176.600 -0.032 0.000 0.935 167 K CA 1.573 57.843 56.287 -0.029 0.000 1.019 167 K CB -1.108 31.380 32.500 -0.020 0.000 1.182 167 K HN 1.579 nan 8.250 nan 0.000 0.677 168 T N -2.142 112.398 114.554 -0.023 0.000 2.912 168 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 168 T C 0.993 175.682 174.700 -0.018 0.000 0.989 168 T CA 0.060 62.148 62.100 -0.021 0.000 0.995 168 T CB 1.269 70.129 68.868 -0.014 0.000 1.077 168 T HN 1.109 nan 8.240 nan 0.000 0.531 169 G N -1.225 107.567 108.800 -0.014 0.000 4.596 169 G HA2 0.602 4.562 3.960 -0.000 0.000 0.276 169 G HA3 0.602 4.562 3.960 -0.000 0.000 0.276 169 G C 0.831 175.730 174.900 -0.002 0.000 1.013 169 G CA 1.254 46.350 45.100 -0.008 0.000 0.778 169 G HN 1.927 nan 8.290 nan 0.000 0.389 170 A N -0.384 122.435 122.820 -0.003 0.000 2.829 170 A HA -0.252 4.068 4.320 -0.000 0.000 0.323 170 A C 2.545 180.130 177.584 0.003 0.000 1.928 170 A CA 3.248 55.284 52.037 -0.000 0.000 0.992 170 A CB -1.773 17.228 19.000 0.001 0.000 1.436 170 A HN 1.615 nan 8.150 nan 0.000 0.655 171 I N -0.776 119.798 120.570 0.006 0.000 2.179 171 I HA 0.358 4.528 4.170 -0.000 0.000 0.242 171 I C 2.157 178.282 176.117 0.013 0.000 1.088 171 I CA 3.360 64.666 61.300 0.009 0.000 1.357 171 I CB -1.840 36.166 38.000 0.010 0.000 1.051 171 I HN 2.440 nan 8.210 nan 0.000 0.409 172 H N -1.044 118.036 119.070 0.017 0.000 3.036 172 H HA 0.915 5.471 4.556 -0.000 0.000 0.295 172 H C 0.261 175.592 175.328 0.005 0.000 1.124 172 H CA -0.150 55.913 56.048 0.025 0.000 1.507 172 H CB 0.257 30.053 29.762 0.056 0.000 1.591 172 H HN 1.165 nan 8.280 nan 0.000 0.510 173 A N 3.762 126.577 122.820 -0.010 0.000 3.037 173 A HA 0.961 5.281 4.320 -0.000 0.000 0.192 173 A C 0.205 177.750 177.584 -0.065 0.000 2.048 173 A CA 0.638 52.656 52.037 -0.032 0.000 0.928 173 A CB -0.746 18.240 19.000 -0.023 0.000 1.895 173 A HN 1.761 nan 8.150 nan 0.000 0.777 174 P HA 0.101 nan 4.420 nan 0.000 0.289 174 P C 0.681 177.870 177.300 -0.184 0.000 0.864 174 P CA 3.659 66.700 63.100 -0.097 0.000 0.927 174 P CB -2.018 29.636 31.700 -0.076 0.000 0.954 175 V N -2.477 117.236 119.914 -0.336 0.000 5.560 175 V HA 0.250 4.370 4.120 -0.000 0.000 0.297 175 V C 0.769 176.669 176.094 -0.323 0.000 0.697 175 V CA 2.182 64.087 62.300 -0.659 0.000 1.103 175 V CB -1.760 29.543 31.823 -0.866 0.000 1.292 175 V HN 1.797 nan 8.190 nan 0.000 0.440 176 G N 3.074 111.748 108.800 -0.209 0.000 2.735 176 G HA2 1.113 5.073 3.960 -0.000 0.000 0.301 176 G HA3 1.113 5.073 3.960 -0.000 0.000 0.301 176 G C -0.111 174.746 174.900 -0.071 0.000 1.279 176 G CA 0.053 45.088 45.100 -0.109 0.000 1.019 176 G HN 2.096 nan 8.290 nan 0.000 0.497 177 K N -1.219 119.150 120.400 -0.051 0.000 2.144 177 K HA 0.845 5.165 4.320 -0.000 0.000 0.270 177 K C 0.140 176.709 176.600 -0.052 0.000 1.005 177 K CA -0.007 56.254 56.287 -0.044 0.000 0.932 177 K CB 1.254 33.729 32.500 -0.042 0.000 1.021 177 K HN 1.572 nan 8.250 nan 0.000 0.462 178 A N 0.479 123.260 122.820 -0.066 0.000 2.347 178 A HA 0.885 5.205 4.320 -0.000 0.000 0.301 178 A C 1.127 178.619 177.584 -0.153 0.000 1.163 178 A CA 0.158 52.143 52.037 -0.087 0.000 0.860 178 A CB 0.320 19.279 19.000 -0.069 0.000 1.367 178 A HN 1.678 nan 8.150 nan 0.000 0.461 179 S N -1.595 113.988 115.700 -0.194 0.000 3.004 179 S HA 0.487 4.957 4.470 -0.000 0.000 0.258 179 S C 0.218 174.581 174.600 -0.394 0.000 1.450 179 S CA 1.287 59.268 58.200 -0.365 0.000 1.028 179 S CB -0.418 62.594 63.200 -0.314 0.000 0.901 179 S HN 2.272 nan 8.310 nan 0.000 0.532 180 F N -2.119 117.543 119.950 -0.480 0.000 2.613 180 F HA 0.805 5.332 4.527 -0.000 0.000 0.310 180 F C -2.368 173.207 175.800 -0.375 0.000 1.085 180 F CA -1.793 55.865 58.000 -0.570 0.000 0.945 180 F CB 0.880 39.525 39.000 -0.592 0.000 1.298 180 F HN 0.701 nan 8.300 nan 0.000 0.455 181 P HA 0.541 nan 4.420 nan 0.000 0.252 181 P C -2.205 175.262 177.300 0.278 0.000 1.635 181 P CA 0.378 63.477 63.100 -0.002 0.000 1.206 181 P CB -1.284 30.512 31.700 0.159 0.000 1.911 182 P HA 0.649 nan 4.420 nan 0.000 0.253 182 P C -1.048 176.373 177.300 0.202 0.000 1.159 182 P CA 0.960 64.198 63.100 0.231 0.000 1.144 182 P CB 0.361 32.254 31.700 0.321 0.000 2.523 183 E N -1.640 118.645 120.200 0.142 0.000 2.605 183 E HA 0.595 4.945 4.350 -0.000 0.000 0.289 183 E C 0.221 176.875 176.600 0.091 0.000 1.196 183 E CA 0.615 57.082 56.400 0.112 0.000 0.941 183 E CB -0.681 29.106 29.700 0.145 0.000 1.124 183 E HN 0.829 nan 8.360 nan 0.000 0.442 184 K N 0.058 120.502 120.400 0.074 0.000 2.293 184 K HA 0.837 5.157 4.320 -0.000 0.000 0.198 184 K C 2.324 178.986 176.600 0.103 0.000 1.066 184 K CA 2.287 58.622 56.287 0.079 0.000 1.070 184 K CB -0.908 31.635 32.500 0.071 0.000 1.374 184 K HN 2.096 nan 8.250 nan 0.000 0.461 185 L N 0.189 121.487 121.223 0.126 0.000 2.728 185 L HA 0.745 5.085 4.340 -0.000 0.000 0.235 185 L C 1.972 178.912 176.870 0.116 0.000 1.197 185 L CA 0.989 55.941 54.840 0.186 0.000 0.992 185 L CB -1.214 40.984 42.059 0.231 0.000 1.263 185 L HN 0.844 nan 8.230 nan 0.000 0.484 186 A N -1.767 121.099 122.820 0.076 0.000 2.390 186 A HA 0.400 4.720 4.320 -0.000 0.000 0.232 186 A C 1.776 179.377 177.584 0.027 0.000 1.233 186 A CA 1.203 53.253 52.037 0.022 0.000 0.907 186 A CB -0.295 18.693 19.000 -0.020 0.000 0.967 186 A HN 0.733 nan 8.150 nan 0.000 0.512 187 D N -0.428 120.050 120.400 0.131 0.000 2.301 187 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 187 D C 1.090 177.522 176.300 0.221 0.000 0.979 187 D CA 0.722 54.895 54.000 0.288 0.000 0.874 187 D CB -1.077 39.847 40.800 0.208 0.000 0.968 187 D HN 0.680 nan 8.370 nan 0.000 0.510 188 N N -0.178 118.599 118.700 0.129 0.000 2.950 188 N HA 0.445 5.185 4.740 -0.000 0.000 0.313 188 N C 1.313 176.883 175.510 0.101 0.000 1.213 188 N CA 0.618 53.724 53.050 0.094 0.000 1.184 188 N CB -0.971 37.574 38.487 0.096 0.000 1.454 188 N HN 0.893 nan 8.380 nan 0.000 0.532 189 I N -1.188 119.461 120.570 0.131 0.000 3.035 189 I HA 0.377 4.547 4.170 -0.000 0.000 0.271 189 I C 2.542 178.700 176.117 0.068 0.000 1.190 189 I CA 1.381 62.750 61.300 0.116 0.000 1.472 189 I CB -1.183 36.937 38.000 0.201 0.000 1.116 189 I HN 0.794 nan 8.210 nan 0.000 0.443 190 R N 0.593 121.121 120.500 0.047 0.000 2.356 190 R HA 0.676 5.016 4.340 -0.000 0.000 0.234 190 R C 1.992 178.303 176.300 0.020 0.000 0.929 190 R CA 1.050 57.163 56.100 0.021 0.000 1.084 190 R CB -1.367 28.933 30.300 -0.000 0.000 1.105 190 R HN 1.061 nan 8.270 nan 0.000 0.515 191 A N -1.209 121.630 122.820 0.032 0.000 1.984 191 A HA 0.413 4.733 4.320 -0.000 0.000 0.214 191 A C 2.087 179.690 177.584 0.031 0.000 1.173 191 A CA 1.533 53.589 52.037 0.032 0.000 0.673 191 A CB -0.040 18.989 19.000 0.048 0.000 0.830 191 A HN 1.145 nan 8.150 nan 0.000 0.453 192 F N -1.739 118.230 119.950 0.032 0.000 2.746 192 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 192 F C 1.707 177.519 175.800 0.021 0.000 1.097 192 F CA 0.512 58.528 58.000 0.026 0.000 1.195 192 F CB -0.476 38.541 39.000 0.029 0.000 1.056 192 F HN 0.357 nan 8.300 nan 0.000 0.562 193 I N -0.463 120.119 120.570 0.021 0.000 3.565 193 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 193 I C 1.990 178.112 176.117 0.009 0.000 1.193 193 I CA 1.587 62.896 61.300 0.016 0.000 1.402 193 I CB -1.196 36.817 38.000 0.023 0.000 1.284 193 I HN 0.439 nan 8.210 nan 0.000 0.454 194 R N 0.720 121.223 120.500 0.006 0.000 2.090 194 R HA 0.493 4.833 4.340 -0.000 0.000 0.219 194 R C 2.542 178.841 176.300 -0.003 0.000 1.100 194 R CA 1.499 57.597 56.100 -0.003 0.000 0.991 194 R CB -1.425 28.869 30.300 -0.010 0.000 0.893 194 R HN 1.261 nan 8.270 nan 0.000 0.443 195 A N 0.660 123.481 122.820 0.003 0.000 2.067 195 A HA 0.328 4.648 4.320 -0.000 0.000 0.219 195 A C 2.615 180.202 177.584 0.005 0.000 1.158 195 A CA 1.690 53.730 52.037 0.004 0.000 0.661 195 A CB -0.633 18.373 19.000 0.010 0.000 0.801 195 A HN 1.069 nan 8.150 nan 0.000 0.452 196 L N -1.277 119.950 121.223 0.006 0.000 2.418 196 L HA 0.429 4.769 4.340 -0.000 0.000 0.218 196 L C 2.068 178.940 176.870 0.003 0.000 1.125 196 L CA 1.790 56.634 54.840 0.006 0.000 0.835 196 L CB -2.209 39.855 42.059 0.008 0.000 0.953 196 L HN 0.685 nan 8.230 nan 0.000 0.454 197 E N 0.394 120.594 120.200 -0.000 0.000 2.352 197 E HA 0.511 4.861 4.350 -0.000 0.000 0.197 197 E C 0.962 177.559 176.600 -0.004 0.000 1.224 197 E CA 0.355 56.753 56.400 -0.003 0.000 1.118 197 E CB -1.136 28.560 29.700 -0.007 0.000 1.198 197 E HN 1.336 nan 8.360 nan 0.000 0.454 198 A N 0.043 122.862 122.820 -0.002 0.000 3.016 198 A HA 0.583 4.903 4.320 -0.000 0.000 0.303 198 A C 0.831 178.414 177.584 -0.001 0.000 1.507 198 A CA 0.492 52.528 52.037 -0.002 0.000 1.196 198 A CB -0.894 18.106 19.000 0.000 0.000 1.169 198 A HN 1.065 nan 8.150 nan 0.000 0.544 199 H N -0.587 118.482 119.070 -0.002 0.000 3.367 199 H HA 0.573 5.129 4.556 -0.000 0.000 0.257 199 H C 0.920 176.247 175.328 -0.002 0.000 1.201 199 H CA 0.969 57.016 56.048 -0.002 0.000 1.102 199 H CB -0.175 29.586 29.762 -0.001 0.000 1.656 199 H HN 0.861 nan 8.280 nan 0.000 0.662 200 K N 0.555 120.953 120.400 -0.003 0.000 2.514 200 K HA 0.620 4.940 4.320 -0.000 0.000 0.207 200 K C -1.741 174.857 176.600 -0.003 0.000 1.035 200 K CA -0.069 56.215 56.287 -0.004 0.000 1.113 200 K CB -0.648 31.849 32.500 -0.006 0.000 0.846 200 K HN 0.733 nan 8.250 nan 0.000 0.491 201 P HA 0.550 nan 4.420 nan 0.000 0.284 201 P C 0.565 177.864 177.300 -0.001 0.000 1.432 201 P CA 0.678 63.777 63.100 -0.002 0.000 0.929 201 P CB 0.334 32.033 31.700 -0.001 0.000 1.158 202 E N 1.789 121.988 120.200 -0.001 0.000 2.021 202 E HA 0.403 4.753 4.350 -0.000 0.000 0.191 202 E C 1.244 177.844 176.600 -0.000 0.000 0.971 202 E CA 1.009 57.408 56.400 -0.001 0.000 0.825 202 E CB -0.256 29.443 29.700 -0.001 0.000 0.788 202 E HN 0.757 nan 8.360 nan 0.000 0.460 203 G N -1.071 107.729 108.800 -0.000 0.000 3.298 203 G HA2 0.612 4.572 3.960 -0.000 0.000 0.303 203 G HA3 0.612 4.572 3.960 -0.000 0.000 0.303 203 G C -0.066 174.834 174.900 0.000 0.000 1.668 203 G CA 0.803 45.903 45.100 -0.000 0.000 0.733 203 G HN 0.836 nan 8.290 nan 0.000 0.453 204 A N 0.887 123.707 122.820 0.000 0.000 2.290 204 A HA 1.028 5.348 4.320 -0.000 0.000 0.204 204 A C 1.041 178.625 177.584 0.001 0.000 2.001 204 A CA 1.573 53.611 52.037 0.000 0.000 1.643 204 A CB -0.150 18.850 19.000 0.000 0.000 1.293 204 A HN 1.496 nan 8.150 nan 0.000 0.474 205 K N -1.461 118.940 120.400 0.001 0.000 1.731 205 K HA 0.582 4.902 4.320 -0.000 0.000 0.306 205 K C 0.410 177.011 176.600 0.002 0.000 0.908 205 K CA 0.303 56.591 56.287 0.002 0.000 0.436 205 K CB -0.514 31.987 32.500 0.002 0.000 3.321 205 K HN 1.799 nan 8.250 nan 0.000 1.185 206 G N 0.929 109.731 108.800 0.002 0.000 2.415 206 G HA2 0.539 4.499 3.960 -0.000 0.000 0.317 206 G HA3 0.539 4.499 3.960 -0.000 0.000 0.317 206 G C 0.180 175.081 174.900 0.003 0.000 1.152 206 G CA 0.711 45.813 45.100 0.003 0.000 0.956 206 G HN 1.233 nan 8.290 nan 0.000 0.458 207 T N -0.108 114.448 114.554 0.003 0.000 3.176 207 T HA 0.610 4.960 4.350 -0.000 0.000 0.301 207 T C -0.046 174.657 174.700 0.005 0.000 1.115 207 T CA -0.005 62.097 62.100 0.003 0.000 1.027 207 T CB -0.795 68.075 68.868 0.002 0.000 1.063 207 T HN 1.023 nan 8.240 nan 0.000 0.669 208 F N 0.302 120.256 119.950 0.006 0.000 2.640 208 F HA 0.913 5.440 4.527 -0.000 0.000 0.324 208 F C 0.655 176.460 175.800 0.009 0.000 1.077 208 F CA -1.328 56.676 58.000 0.007 0.000 0.965 208 F CB 0.494 39.497 39.000 0.006 0.000 1.351 208 F HN 1.809 nan 8.300 nan 0.000 0.487 209 L N -0.679 120.550 121.223 0.009 0.000 2.411 209 L HA 0.472 4.812 4.340 -0.000 0.000 0.718 209 L C -0.518 176.361 176.870 0.016 0.000 1.181 209 L CA 0.895 55.741 54.840 0.010 0.000 1.407 209 L CB -2.670 39.394 42.059 0.009 0.000 2.162 209 L HN 2.976 nan 8.230 nan 0.000 0.965 210 R N 0.017 120.526 120.500 0.015 0.000 2.987 210 R HA 1.308 5.648 4.340 -0.000 0.000 0.248 210 R C 0.773 177.083 176.300 0.016 0.000 1.264 210 R CA 0.923 57.036 56.100 0.023 0.000 1.026 210 R CB 0.645 30.957 30.300 0.020 0.000 1.286 210 R HN 3.025 nan 8.270 nan 0.000 0.483 211 S N -2.405 113.309 115.700 0.022 0.000 2.715 211 S HA 0.932 5.402 4.470 -0.000 0.000 0.284 211 S C -0.813 173.795 174.600 0.012 0.000 1.216 211 S CA 0.221 58.426 58.200 0.008 0.000 0.970 211 S CB -0.358 62.841 63.200 -0.002 0.000 1.273 211 S HN 2.400 nan 8.310 nan 0.000 0.509 212 V N -2.220 117.692 119.914 -0.003 0.000 3.178 212 V HA 1.095 5.215 4.120 -0.000 0.000 0.302 212 V C 0.247 176.330 176.094 -0.019 0.000 1.262 212 V CA 0.070 62.368 62.300 -0.005 0.000 1.030 212 V CB 0.411 32.222 31.823 -0.020 0.000 1.074 212 V HN 2.904 nan 8.190 nan 0.000 0.438 213 Y N -0.717 119.572 120.300 -0.018 0.000 2.526 213 Y HA 0.479 5.029 4.550 -0.000 0.000 0.051 213 Y C 0.059 175.939 175.900 -0.033 0.000 1.726 213 Y CA -0.371 57.709 58.100 -0.033 0.000 1.407 213 Y CB -1.698 36.737 38.460 -0.042 0.000 2.053 213 Y HN 2.903 nan 8.280 nan 0.000 0.257 214 V N -0.258 119.633 119.914 -0.038 0.000 3.076 214 V HA 1.129 5.249 4.120 -0.000 0.000 0.311 214 V C 1.926 177.996 176.094 -0.040 0.000 1.346 214 V CA 0.844 63.117 62.300 -0.044 0.000 1.056 214 V CB 0.807 32.611 31.823 -0.031 0.000 1.093 214 V HN 3.159 nan 8.190 nan 0.000 0.468 215 T N -1.607 112.924 114.554 -0.037 0.000 3.978 215 T HA 0.133 4.483 4.350 -0.000 0.000 0.338 215 T C 1.467 176.151 174.700 -0.027 0.000 0.775 215 T CA 4.333 66.416 62.100 -0.028 0.000 1.866 215 T CB -2.026 66.828 68.868 -0.022 0.000 1.932 215 T HN 2.908 nan 8.240 nan 0.000 0.801 216 T N -3.930 110.604 114.554 -0.033 0.000 3.661 216 T HA 0.827 5.177 4.350 -0.000 0.000 0.243 216 T C 1.606 176.286 174.700 -0.034 0.000 0.931 216 T CA 1.916 63.999 62.100 -0.029 0.000 1.115 216 T CB -0.047 68.803 68.868 -0.030 0.000 1.115 216 T HN 2.076 nan 8.240 nan 0.000 0.378 217 T N -1.377 113.152 114.554 -0.041 0.000 2.652 217 T HA 0.739 5.089 4.350 -0.000 0.000 0.253 217 T C -0.647 174.022 174.700 -0.051 0.000 2.017 217 T CA 0.929 63.002 62.100 -0.045 0.000 0.928 217 T CB -0.649 68.198 68.868 -0.035 0.000 2.235 217 T HN 1.946 nan 8.240 nan 0.000 0.379 218 M N 1.146 120.719 119.600 -0.045 0.000 2.356 218 M HA 0.757 5.237 4.480 -0.000 0.000 0.215 218 M C 0.378 176.658 176.300 -0.032 0.000 0.978 218 M CA 0.182 55.457 55.300 -0.041 0.000 0.972 218 M CB 0.334 32.903 32.600 -0.052 0.000 2.529 218 M HN 2.191 nan 8.290 nan 0.000 0.447 219 G N 2.082 110.864 108.800 -0.031 0.000 2.467 219 G HA2 0.896 4.856 3.960 -0.000 0.000 0.243 219 G HA3 0.896 4.856 3.960 -0.000 0.000 0.243 219 G C -1.889 172.996 174.900 -0.024 0.000 1.521 219 G CA 0.095 45.177 45.100 -0.030 0.000 1.055 219 G HN 1.808 nan 8.290 nan 0.000 0.553 220 P HA 0.753 nan 4.420 nan 0.000 0.402 220 P C -1.068 176.221 177.300 -0.017 0.000 1.594 220 P CA 0.816 63.906 63.100 -0.017 0.000 1.455 220 P CB 1.146 32.840 31.700 -0.011 0.000 2.929 221 S N 0.057 115.749 115.700 -0.013 0.000 2.565 221 S HA 1.005 5.475 4.470 -0.000 0.000 0.274 221 S C 0.405 175.007 174.600 0.004 0.000 1.144 221 S CA 0.132 58.328 58.200 -0.006 0.000 0.849 221 S CB 0.169 63.357 63.200 -0.020 0.000 1.103 221 S HN 1.692 nan 8.310 nan 0.000 0.455 222 V N -0.148 119.775 119.914 0.015 0.000 3.830 222 V HA 0.524 4.644 4.120 -0.000 0.000 0.292 222 V C 0.876 176.983 176.094 0.021 0.000 1.192 222 V CA 1.711 64.023 62.300 0.019 0.000 1.317 222 V CB -0.640 31.199 31.823 0.027 0.000 1.115 222 V HN 2.217 nan 8.190 nan 0.000 0.501 223 R N 0.306 120.819 120.500 0.021 0.000 2.906 223 R HA 1.120 5.460 4.340 -0.000 0.000 0.258 223 R C -0.240 176.073 176.300 0.022 0.000 1.156 223 R CA 0.622 56.734 56.100 0.021 0.000 0.996 223 R CB 0.675 30.983 30.300 0.015 0.000 1.259 223 R HN 2.788 nan 8.270 nan 0.000 0.462 224 I N 0.000 120.582 120.570 0.020 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