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 3d8h_1_B DATA FIRST_RESID 16 DATA SEQUENCE PRGSTYKLTL IRHGESEWNK ENRFTGWTDV SLSEQGVSEA IEAGRMLLEK DATA SEQUENCE GFKFDVVYTS VLKRAIMTTW TVLKELGNIN CPIINHWRLN ERHYGALQGL DATA SEQUENCE NKSETASKFG EDQVKIWRRS FDVPPPVLEK SDPRWPGNEL IYKGICPSCL DATA SEQUENCE PTTECLKDTV ERVKPYFEDV IAPSIMSGKS VLVSAHGNSL RALLYLLEGM DATA SEQUENCE TPEQILEVNI PTACPLVLEL DDYLKVTKKY YLIXEE 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.296 177.300 -0.006 0.000 1.155 16 P CA 0.000 63.101 63.100 0.001 0.000 0.800 16 P CB 0.000 31.710 31.700 0.017 0.000 0.726 17 R N -0.086 120.410 120.500 -0.007 0.000 2.480 17 R HA 0.381 4.730 4.340 0.015 0.000 0.303 17 R C 1.179 177.479 176.300 0.000 0.000 0.985 17 R CA 2.187 58.282 56.100 -0.009 0.000 1.051 17 R CB -0.552 29.744 30.300 -0.007 0.000 0.935 17 R HN 0.862 nan 8.270 nan 0.000 0.410 18 G N 1.976 110.773 108.800 -0.004 0.000 2.307 18 G HA2 -0.266 3.702 3.960 0.015 0.000 0.210 18 G HA3 -0.266 3.702 3.960 0.015 0.000 0.210 18 G C -0.310 174.598 174.900 0.014 0.000 1.005 18 G CA 0.037 45.143 45.100 0.010 0.000 0.634 18 G HN 0.703 nan 8.290 nan 0.000 0.496 19 S N -0.402 115.300 115.700 0.004 0.000 2.704 19 S HA 0.773 5.252 4.470 0.015 0.000 0.305 19 S C 0.713 175.272 174.600 -0.069 0.000 1.107 19 S CA 0.574 58.775 58.200 0.001 0.000 0.993 19 S CB 1.993 65.215 63.200 0.036 0.000 1.110 19 S HN 1.072 nan 8.310 nan 0.000 0.534 20 T N -3.269 111.204 114.554 -0.135 0.000 2.992 20 T HA 0.325 4.684 4.350 0.015 0.000 0.255 20 T C -0.535 173.857 174.700 -0.515 0.000 0.938 20 T CA 0.111 61.985 62.100 -0.377 0.000 0.895 20 T CB -0.342 68.181 68.868 -0.576 0.000 1.221 20 T HN 0.592 nan 8.240 nan 0.000 0.512 21 Y N 0.821 121.138 120.300 0.029 0.000 2.602 21 Y HA 0.767 5.325 4.550 0.014 0.000 0.342 21 Y C -0.206 175.726 175.900 0.053 0.000 1.029 21 Y CA -1.631 56.493 58.100 0.040 0.000 1.080 21 Y CB 1.794 40.282 38.460 0.048 0.000 1.284 21 Y HN -0.094 nan 8.280 nan 0.000 0.485 22 K N 1.806 122.353 120.400 0.245 0.000 2.426 22 K HA 0.675 5.004 4.320 0.015 0.000 0.254 22 K C -2.222 174.493 176.600 0.191 0.000 0.936 22 K CA -0.752 55.641 56.287 0.177 0.000 0.801 22 K CB 1.592 34.182 32.500 0.150 0.000 1.139 22 K HN 0.606 nan 8.250 nan 0.000 0.424 23 L N 2.713 124.025 121.223 0.148 0.000 2.386 23 L HA 0.547 4.896 4.340 0.015 0.000 0.271 23 L C -1.309 175.623 176.870 0.103 0.000 0.993 23 L CA 0.094 55.018 54.840 0.140 0.000 0.819 23 L CB 2.347 44.478 42.059 0.120 0.000 1.294 23 L HN 0.618 nan 8.230 nan 0.000 0.414 24 T N 5.846 120.472 114.554 0.121 0.000 2.797 24 T HA 0.673 5.032 4.350 0.015 0.000 0.279 24 T C -0.458 174.216 174.700 -0.043 0.000 0.991 24 T CA -0.369 61.763 62.100 0.054 0.000 0.979 24 T CB 0.938 69.911 68.868 0.174 0.000 0.943 24 T HN 0.466 nan 8.240 nan 0.000 0.444 25 L N 3.519 124.705 121.223 -0.062 0.000 2.346 25 L HA 0.741 5.090 4.340 0.015 0.000 0.274 25 L C -0.660 176.178 176.870 -0.053 0.000 1.007 25 L CA -1.098 53.708 54.840 -0.057 0.000 0.818 25 L CB 2.021 44.054 42.059 -0.043 0.000 1.284 25 L HN 0.559 nan 8.230 nan 0.000 0.424 26 I N 2.573 123.111 120.570 -0.053 0.000 2.644 26 I HA 0.381 4.560 4.170 0.015 0.000 0.291 26 I C -0.754 175.329 176.117 -0.057 0.000 1.180 26 I CA -0.496 60.781 61.300 -0.037 0.000 1.040 26 I CB 2.047 40.020 38.000 -0.045 0.000 1.255 26 I HN 0.756 nan 8.210 nan 0.000 0.422 27 R N 4.718 125.182 120.500 -0.060 0.000 2.536 27 R HA 0.485 4.833 4.340 0.015 0.000 0.279 27 R C -0.826 175.382 176.300 -0.154 0.000 1.001 27 R CA -0.540 55.471 56.100 -0.148 0.000 1.027 27 R CB 0.981 31.182 30.300 -0.165 0.000 1.096 27 R HN 0.689 nan 8.270 nan 0.000 0.502 28 H N 0.080 119.097 119.070 -0.088 0.000 2.745 28 H HA 0.398 4.962 4.556 0.014 0.000 0.373 28 H C 0.593 175.908 175.328 -0.022 0.000 1.226 28 H CA -0.112 55.895 56.048 -0.068 0.000 1.435 28 H CB 0.281 29.986 29.762 -0.095 0.000 1.461 28 H HN 0.849 nan 8.280 nan 0.000 0.616 29 G N -0.203 108.688 108.800 0.152 0.000 2.494 29 G HA2 0.225 4.194 3.960 0.015 0.000 0.270 29 G HA3 0.225 4.194 3.960 0.015 0.000 0.270 29 G C -0.708 174.307 174.900 0.192 0.000 1.423 29 G CA -0.560 44.602 45.100 0.105 0.000 1.055 29 G HN 0.971 nan 8.290 nan 0.000 0.536 30 E N -0.737 119.528 120.200 0.109 0.000 2.376 30 E HA 0.365 4.723 4.350 0.015 0.000 0.266 30 E C 0.363 177.024 176.600 0.101 0.000 1.009 30 E CA -0.162 56.303 56.400 0.109 0.000 0.902 30 E CB 0.859 30.597 29.700 0.063 0.000 0.972 30 E HN 0.413 nan 8.360 nan 0.000 0.439 31 S N 2.009 117.776 115.700 0.112 0.000 2.730 31 S HA 0.072 4.551 4.470 0.015 0.000 0.284 31 S C 1.039 175.684 174.600 0.074 0.000 1.153 31 S CA -0.194 58.032 58.200 0.044 0.000 0.995 31 S CB 1.208 64.413 63.200 0.009 0.000 1.058 31 S HN 0.780 nan 8.310 nan 0.000 0.552 32 E N -0.400 119.835 120.200 0.058 0.000 2.153 32 E HA -0.166 4.193 4.350 0.015 0.000 0.194 32 E C 0.820 177.608 176.600 0.313 0.000 0.988 32 E CA 0.975 57.458 56.400 0.139 0.000 0.811 32 E CB -0.315 29.450 29.700 0.109 0.000 0.746 32 E HN 0.762 nan 8.360 nan 0.000 0.466 33 W N 1.733 123.019 121.300 -0.023 0.000 2.737 33 W HA 0.192 4.860 4.660 0.014 0.000 0.262 33 W C 1.532 178.022 176.519 -0.049 0.000 1.282 33 W CA 0.103 57.428 57.345 -0.034 0.000 1.386 33 W CB -0.640 28.800 29.460 -0.033 0.000 1.099 33 W HN 0.126 nan 8.180 nan 0.000 0.621 34 N N 0.450 119.257 118.700 0.179 0.000 2.069 34 N HA -0.219 4.530 4.740 0.015 0.000 0.191 34 N C 1.738 177.269 175.510 0.035 0.000 1.031 34 N CA 1.670 54.766 53.050 0.076 0.000 0.852 34 N CB -0.292 38.245 38.487 0.083 0.000 1.018 34 N HN 0.020 nan 8.380 nan 0.000 0.423 35 K N 1.200 121.633 120.400 0.056 0.000 2.074 35 K HA -0.147 4.182 4.320 0.015 0.000 0.209 35 K C 1.100 177.699 176.600 -0.002 0.000 1.048 35 K CA 1.309 57.614 56.287 0.030 0.000 0.926 35 K CB 0.125 32.653 32.500 0.047 0.000 0.713 35 K HN 0.283 nan 8.250 nan 0.000 0.444 36 E N 0.092 120.288 120.200 -0.007 0.000 2.489 36 E HA -0.049 4.310 4.350 0.015 0.000 0.193 36 E C -0.170 176.340 176.600 -0.149 0.000 1.057 36 E CA -0.140 56.207 56.400 -0.087 0.000 0.866 36 E CB 0.033 29.643 29.700 -0.149 0.000 0.916 36 E HN 0.267 nan 8.360 nan 0.000 0.500 37 N N 1.820 120.447 118.700 -0.121 0.000 2.725 37 N HA -0.196 4.553 4.740 0.015 0.000 0.251 37 N C -1.264 174.066 175.510 -0.300 0.000 1.031 37 N CA 0.640 53.581 53.050 -0.181 0.000 0.720 37 N CB -0.789 37.606 38.487 -0.153 0.000 0.930 37 N HN 0.180 nan 8.380 nan 0.000 0.543 38 R N -0.171 120.148 120.500 -0.302 0.000 2.664 38 R HA 0.415 4.763 4.340 0.015 0.000 0.286 38 R C -0.153 175.980 176.300 -0.278 0.000 0.967 38 R CA -0.788 55.077 56.100 -0.392 0.000 0.933 38 R CB 0.665 30.565 30.300 -0.667 0.000 1.146 38 R HN 0.021 nan 8.270 nan 0.000 0.468 39 F N 0.847 120.733 119.950 -0.107 0.000 2.543 39 F HA 0.040 4.576 4.527 0.015 0.000 0.375 39 F C 1.476 177.291 175.800 0.025 0.000 1.075 39 F CA 0.460 58.366 58.000 -0.158 0.000 1.225 39 F CB 0.748 39.659 39.000 -0.149 0.000 1.099 39 F HN 0.554 nan 8.300 nan 0.000 0.561 40 T N 1.123 115.769 114.554 0.153 0.000 3.053 40 T HA 0.328 4.687 4.350 0.015 0.000 0.236 40 T C 1.660 176.445 174.700 0.142 0.000 0.996 40 T CA 0.527 62.795 62.100 0.281 0.000 1.185 40 T CB -0.624 68.359 68.868 0.191 0.000 0.892 40 T HN 0.911 nan 8.240 nan 0.000 0.432 41 G N 1.093 109.950 108.800 0.094 0.000 2.629 41 G HA2 -0.293 3.676 3.960 0.015 0.000 0.313 41 G HA3 -0.293 3.676 3.960 0.015 0.000 0.313 41 G C 0.498 175.526 174.900 0.214 0.000 1.217 41 G CA 0.684 45.943 45.100 0.265 0.000 0.994 41 G HN 0.464 nan 8.290 nan 0.000 0.549 42 W N 2.647 123.834 121.300 -0.189 0.000 3.180 42 W HA 0.358 5.027 4.660 0.015 0.000 0.254 42 W C 1.638 178.094 176.519 -0.105 0.000 1.318 42 W CA 0.717 57.993 57.345 -0.116 0.000 1.608 42 W CB -0.881 28.559 29.460 -0.032 0.000 1.124 42 W HN 0.463 nan 8.180 nan 0.000 0.694 43 T N 1.163 115.751 114.554 0.055 0.000 2.866 43 T HA -0.127 4.232 4.350 0.015 0.000 0.293 43 T C 0.032 174.604 174.700 -0.213 0.000 1.005 43 T CA 0.143 62.181 62.100 -0.102 0.000 1.162 43 T CB 0.708 69.426 68.868 -0.249 0.000 0.968 43 T HN -0.144 nan 8.240 nan 0.000 0.530 44 D N 3.716 123.991 120.400 -0.208 0.000 2.619 44 D HA 0.233 4.882 4.640 0.015 0.000 0.224 44 D C 0.368 176.480 176.300 -0.313 0.000 1.133 44 D CA -0.497 53.370 54.000 -0.220 0.000 1.017 44 D CB -0.427 40.277 40.800 -0.161 0.000 1.077 44 D HN 0.416 nan 8.370 nan 0.000 0.503 45 V N -0.316 119.350 119.914 -0.414 0.000 2.904 45 V HA 0.590 4.719 4.120 0.015 0.000 0.305 45 V C 0.597 176.503 176.094 -0.313 0.000 1.067 45 V CA -0.784 61.230 62.300 -0.477 0.000 1.044 45 V CB 1.570 32.924 31.823 -0.781 0.000 1.050 45 V HN 0.172 nan 8.190 nan 0.000 0.475 46 S N 2.885 118.434 115.700 -0.250 0.000 2.601 46 S HA 0.549 5.028 4.470 0.015 0.000 0.271 46 S C 0.028 174.535 174.600 -0.155 0.000 1.305 46 S CA -0.564 57.527 58.200 -0.181 0.000 1.022 46 S CB 0.778 63.903 63.200 -0.124 0.000 0.940 46 S HN 0.683 nan 8.310 nan 0.000 0.525 47 L N 2.398 123.535 121.223 -0.145 0.000 2.483 47 L HA 0.100 4.449 4.340 0.015 0.000 0.275 47 L C 1.180 178.026 176.870 -0.041 0.000 1.220 47 L CA -0.338 54.449 54.840 -0.089 0.000 0.833 47 L CB 0.208 42.219 42.059 -0.079 0.000 1.102 47 L HN 0.786 nan 8.230 nan 0.000 0.490 48 S N 0.898 116.594 115.700 -0.006 0.000 2.655 48 S HA 0.133 4.611 4.470 0.015 0.000 0.265 48 S C 0.754 175.358 174.600 0.006 0.000 1.240 48 S CA -0.680 57.525 58.200 0.009 0.000 0.986 48 S CB 1.003 64.219 63.200 0.026 0.000 0.985 48 S HN 0.618 nan 8.310 nan 0.000 0.562 49 E N 0.098 120.304 120.200 0.010 0.000 2.153 49 E HA -0.166 4.193 4.350 0.015 0.000 0.194 49 E C 2.118 178.727 176.600 0.015 0.000 0.988 49 E CA 1.248 57.655 56.400 0.011 0.000 0.811 49 E CB -0.218 29.490 29.700 0.012 0.000 0.746 49 E HN 0.761 nan 8.360 nan 0.000 0.466 50 Q N 0.178 119.989 119.800 0.018 0.000 2.084 50 Q HA -0.137 4.212 4.340 0.015 0.000 0.202 50 Q C 2.194 178.208 176.000 0.024 0.000 0.978 50 Q CA 1.650 57.465 55.803 0.020 0.000 0.844 50 Q CB -0.296 28.454 28.738 0.020 0.000 0.898 50 Q HN 0.367 nan 8.270 nan 0.000 0.426 51 G N 0.018 108.835 108.800 0.027 0.000 2.422 51 G HA2 -0.208 3.761 3.960 0.015 0.000 0.218 51 G HA3 -0.208 3.761 3.960 0.015 0.000 0.218 51 G C 1.416 176.332 174.900 0.026 0.000 1.146 51 G CA 0.972 46.093 45.100 0.036 0.000 0.769 51 G HN 0.296 nan 8.290 nan 0.000 0.547 52 V N 0.759 120.682 119.914 0.015 0.000 2.295 52 V HA -0.188 3.941 4.120 0.015 0.000 0.246 52 V C 2.992 179.100 176.094 0.024 0.000 1.049 52 V CA 2.210 64.520 62.300 0.016 0.000 1.024 52 V CB -0.568 31.263 31.823 0.014 0.000 0.648 52 V HN 0.468 nan 8.190 nan 0.000 0.447 53 S N -0.620 115.094 115.700 0.022 0.000 2.368 53 S HA -0.243 4.235 4.470 0.015 0.000 0.225 53 S C 1.967 176.582 174.600 0.024 0.000 1.030 53 S CA 1.945 60.159 58.200 0.023 0.000 0.999 53 S CB -0.243 62.968 63.200 0.020 0.000 0.844 53 S HN 0.728 nan 8.310 nan 0.000 0.459 54 E N 0.672 120.887 120.200 0.024 0.000 2.110 54 E HA -0.072 4.287 4.350 0.015 0.000 0.193 54 E C 2.382 178.998 176.600 0.027 0.000 0.988 54 E CA 0.995 57.409 56.400 0.024 0.000 0.804 54 E CB -0.306 29.409 29.700 0.025 0.000 0.745 54 E HN 0.613 nan 8.360 nan 0.000 0.458 55 A N 1.145 123.983 122.820 0.031 0.000 1.908 55 A HA -0.199 4.130 4.320 0.015 0.000 0.218 55 A C 2.175 179.782 177.584 0.039 0.000 1.181 55 A CA 1.185 53.242 52.037 0.034 0.000 0.627 55 A CB -0.616 18.404 19.000 0.033 0.000 0.818 55 A HN 0.153 nan 8.150 nan 0.000 0.445 56 I N -0.813 119.779 120.570 0.037 0.000 2.179 56 I HA -0.240 3.939 4.170 0.015 0.000 0.242 56 I C 2.525 178.663 176.117 0.036 0.000 1.088 56 I CA 1.610 62.933 61.300 0.039 0.000 1.357 56 I CB -0.298 37.722 38.000 0.034 0.000 1.051 56 I HN 0.242 nan 8.210 nan 0.000 0.409 57 E N 0.839 121.057 120.200 0.030 0.000 2.106 57 E HA -0.156 4.203 4.350 0.015 0.000 0.192 57 E C 2.214 178.831 176.600 0.029 0.000 0.984 57 E CA 1.371 57.788 56.400 0.028 0.000 0.806 57 E CB -0.349 29.365 29.700 0.023 0.000 0.750 57 E HN 0.460 nan 8.360 nan 0.000 0.458 58 A N 0.298 123.135 122.820 0.029 0.000 1.883 58 A HA -0.115 4.214 4.320 0.015 0.000 0.217 58 A C 2.452 180.056 177.584 0.034 0.000 1.186 58 A CA 1.975 54.028 52.037 0.026 0.000 0.624 58 A CB -1.297 17.718 19.000 0.024 0.000 0.822 58 A HN 0.367 nan 8.150 nan 0.000 0.444 59 G N -0.559 108.269 108.800 0.048 0.000 2.459 59 G HA2 -0.265 3.703 3.960 0.015 0.000 0.217 59 G HA3 -0.265 3.703 3.960 0.015 0.000 0.217 59 G C 1.760 176.694 174.900 0.057 0.000 1.183 59 G CA 0.997 46.136 45.100 0.065 0.000 0.776 59 G HN 0.577 nan 8.290 nan 0.000 0.552 60 R N -0.696 119.832 120.500 0.047 0.000 2.105 60 R HA -0.062 4.287 4.340 0.015 0.000 0.239 60 R C 2.516 178.844 176.300 0.046 0.000 1.135 60 R CA 1.670 57.797 56.100 0.044 0.000 0.967 60 R CB -0.392 29.930 30.300 0.037 0.000 0.861 60 R HN 0.475 nan 8.270 nan 0.000 0.442 61 M N 0.909 120.532 119.600 0.040 0.000 2.086 61 M HA -0.140 4.348 4.480 0.015 0.000 0.261 61 M C 1.857 178.185 176.300 0.046 0.000 1.067 61 M CA 1.728 57.053 55.300 0.041 0.000 1.116 61 M CB -0.212 32.405 32.600 0.029 0.000 1.348 61 M HN 0.072 nan 8.290 nan 0.000 0.407 62 L N -0.350 120.882 121.223 0.016 0.000 2.042 62 L HA -0.208 4.141 4.340 0.015 0.000 0.210 62 L C 2.465 179.418 176.870 0.138 0.000 1.076 62 L CA 1.049 55.890 54.840 0.001 0.000 0.749 62 L CB -0.970 41.077 42.059 -0.019 0.000 0.893 62 L HN 0.436 nan 8.230 nan 0.000 0.432 63 L N -0.117 121.164 121.223 0.096 0.000 2.083 63 L HA -0.221 4.127 4.340 0.015 0.000 0.209 63 L C 2.456 179.379 176.870 0.088 0.000 1.083 63 L CA 1.752 56.644 54.840 0.086 0.000 0.752 63 L CB -0.484 41.611 42.059 0.059 0.000 0.899 63 L HN 0.261 nan 8.230 nan 0.000 0.433 64 E N -0.774 119.477 120.200 0.086 0.000 2.110 64 E HA -0.206 4.153 4.350 0.015 0.000 0.193 64 E C 1.347 178.011 176.600 0.107 0.000 0.988 64 E CA 0.844 57.291 56.400 0.078 0.000 0.804 64 E CB 0.141 29.881 29.700 0.067 0.000 0.745 64 E HN 0.323 nan 8.360 nan 0.000 0.458 65 K N -0.636 119.873 120.400 0.181 0.000 2.444 65 K HA 0.066 4.394 4.320 0.015 0.000 0.193 65 K C 0.807 177.541 176.600 0.223 0.000 1.024 65 K CA 0.753 57.198 56.287 0.264 0.000 1.077 65 K CB 0.745 33.507 32.500 0.437 0.000 0.833 65 K HN 0.288 nan 8.250 nan 0.000 0.517 66 G N 1.719 110.612 108.800 0.155 0.000 2.171 66 G HA2 -0.250 3.719 3.960 0.015 0.000 0.238 66 G HA3 -0.250 3.719 3.960 0.015 0.000 0.238 66 G C -0.316 174.523 174.900 -0.102 0.000 1.039 66 G CA -0.392 44.712 45.100 0.007 0.000 0.759 66 G HN 0.155 nan 8.290 nan 0.000 0.501 67 F N -0.001 119.867 119.950 -0.137 0.000 2.384 67 F HA 0.730 5.262 4.527 0.009 0.000 0.338 67 F C 0.619 176.170 175.800 -0.415 0.000 1.103 67 F CA -0.365 57.448 58.000 -0.313 0.000 1.157 67 F CB 1.903 40.688 39.000 -0.358 0.000 1.167 67 F HN 0.077 nan 8.300 nan 0.000 0.529 68 K N 2.917 123.060 120.400 -0.430 0.000 2.535 68 K HA 0.545 4.874 4.320 0.015 0.000 0.251 68 K C -1.844 174.483 176.600 -0.455 0.000 0.942 68 K CA -0.382 55.693 56.287 -0.353 0.000 0.798 68 K CB 1.001 33.405 32.500 -0.159 0.000 1.267 68 K HN 0.393 nan 8.250 nan 0.000 0.434 69 F N 2.015 122.019 119.950 0.091 0.000 2.458 69 F HA 0.341 4.876 4.527 0.014 0.000 0.330 69 F C 1.004 176.825 175.800 0.035 0.000 1.082 69 F CA -0.550 57.495 58.000 0.075 0.000 0.995 69 F CB 1.807 40.854 39.000 0.079 0.000 1.170 69 F HN 0.569 nan 8.300 nan 0.000 0.478 70 D N 0.608 121.149 120.400 0.235 0.000 2.355 70 D HA 0.104 4.753 4.640 0.015 0.000 0.206 70 D C -0.349 175.990 176.300 0.065 0.000 1.010 70 D CA 0.896 54.964 54.000 0.112 0.000 0.875 70 D CB 1.435 42.286 40.800 0.085 0.000 0.966 70 D HN 0.175 nan 8.370 nan 0.000 0.512 71 V N 0.515 120.467 119.914 0.063 0.000 3.077 71 V HA 0.340 4.469 4.120 0.015 0.000 0.299 71 V C -1.771 174.233 176.094 -0.151 0.000 1.276 71 V CA -0.684 61.559 62.300 -0.096 0.000 0.993 71 V CB 2.551 34.246 31.823 -0.214 0.000 1.076 71 V HN -0.247 nan 8.190 nan 0.000 0.434 72 V N 6.263 126.028 119.914 -0.249 0.000 2.487 72 V HA 0.553 4.682 4.120 0.015 0.000 0.298 72 V C -1.204 174.680 176.094 -0.349 0.000 1.028 72 V CA -0.637 61.519 62.300 -0.239 0.000 0.860 72 V CB 1.710 33.456 31.823 -0.129 0.000 0.991 72 V HN 0.806 nan 8.190 nan 0.000 0.427 73 Y N 2.410 122.704 120.300 -0.011 0.000 2.328 73 Y HA 0.657 5.216 4.550 0.014 0.000 0.337 73 Y C 0.654 176.566 175.900 0.019 0.000 1.008 73 Y CA -0.073 58.057 58.100 0.051 0.000 1.129 73 Y CB 2.045 40.575 38.460 0.116 0.000 1.185 73 Y HN 0.649 nan 8.280 nan 0.000 0.476 74 T N 0.942 115.587 114.554 0.151 0.000 2.804 74 T HA 0.531 4.890 4.350 0.015 0.000 0.290 74 T C -0.138 174.585 174.700 0.038 0.000 1.099 74 T CA -0.620 61.508 62.100 0.047 0.000 1.011 74 T CB 0.840 69.693 68.868 -0.025 0.000 1.291 74 T HN 0.689 nan 8.240 nan 0.000 0.523 75 S N 0.032 115.730 115.700 -0.004 0.000 2.646 75 S HA 0.330 4.809 4.470 0.015 0.000 0.273 75 S C 1.351 175.924 174.600 -0.046 0.000 1.168 75 S CA 0.143 58.340 58.200 -0.005 0.000 1.013 75 S CB 0.376 63.649 63.200 0.121 0.000 1.098 75 S HN 1.084 nan 8.310 nan 0.000 0.544 76 V N -1.609 118.257 119.914 -0.081 0.000 3.596 76 V HA 0.440 4.569 4.120 0.015 0.000 0.289 76 V C 0.014 176.011 176.094 -0.160 0.000 1.336 76 V CA -0.144 62.081 62.300 -0.125 0.000 1.137 76 V CB -1.353 30.381 31.823 -0.149 0.000 0.966 76 V HN 0.580 nan 8.190 nan 0.000 0.428 77 L N 2.050 123.202 121.223 -0.117 0.000 2.275 77 L HA 0.417 4.766 4.340 0.015 0.000 0.288 77 L C 1.711 178.480 176.870 -0.169 0.000 1.046 77 L CA -0.518 54.243 54.840 -0.132 0.000 0.805 77 L CB 1.636 43.643 42.059 -0.086 0.000 1.193 77 L HN 0.267 nan 8.230 nan 0.000 0.426 78 K N 4.009 124.277 120.400 -0.220 0.000 2.160 78 K HA -0.221 4.108 4.320 0.015 0.000 0.206 78 K C 1.720 178.138 176.600 -0.304 0.000 1.047 78 K CA 1.634 57.751 56.287 -0.282 0.000 0.930 78 K CB -0.188 32.157 32.500 -0.258 0.000 0.720 78 K HN 0.670 nan 8.250 nan 0.000 0.450 79 R N 0.818 121.147 120.500 -0.286 0.000 2.096 79 R HA -0.013 4.336 4.340 0.015 0.000 0.235 79 R C 2.243 178.334 176.300 -0.348 0.000 1.127 79 R CA 1.267 57.150 56.100 -0.361 0.000 0.968 79 R CB -0.498 29.474 30.300 -0.547 0.000 0.861 79 R HN 0.252 nan 8.270 nan 0.000 0.440 80 A N 1.665 124.315 122.820 -0.284 0.000 1.898 80 A HA 0.080 4.409 4.320 0.015 0.000 0.214 80 A C 2.242 179.678 177.584 -0.247 0.000 1.183 80 A CA 0.705 52.596 52.037 -0.244 0.000 0.622 80 A CB -0.267 18.539 19.000 -0.323 0.000 0.824 80 A HN 0.257 nan 8.150 nan 0.000 0.444 81 I N -1.145 119.232 120.570 -0.321 0.000 2.179 81 I HA -0.261 3.918 4.170 0.015 0.000 0.242 81 I C 2.612 178.285 176.117 -0.741 0.000 1.088 81 I CA 1.820 62.817 61.300 -0.504 0.000 1.357 81 I CB -0.242 37.408 38.000 -0.583 0.000 1.051 81 I HN 0.366 nan 8.210 nan 0.000 0.409 82 M N 0.554 119.794 119.600 -0.601 0.000 2.159 82 M HA -0.153 4.336 4.480 0.015 0.000 0.263 82 M C 2.210 178.404 176.300 -0.176 0.000 1.063 82 M CA 1.988 57.032 55.300 -0.426 0.000 1.110 82 M CB -0.744 31.682 32.600 -0.290 0.000 1.374 82 M HN 0.073 nan 8.290 nan 0.000 0.411 83 T N 0.059 114.520 114.554 -0.154 0.000 2.720 83 T HA -0.137 4.222 4.350 0.015 0.000 0.268 83 T C 1.665 176.358 174.700 -0.012 0.000 1.037 83 T CA 2.108 64.175 62.100 -0.054 0.000 1.144 83 T CB -0.585 68.264 68.868 -0.032 0.000 0.864 83 T HN 0.485 nan 8.240 nan 0.000 0.444 84 T N 0.712 115.238 114.554 -0.047 0.000 2.684 84 T HA -0.128 4.231 4.350 0.015 0.000 0.267 84 T C 1.603 176.430 174.700 0.212 0.000 1.036 84 T CA 1.205 63.332 62.100 0.045 0.000 1.148 84 T CB -0.355 68.527 68.868 0.024 0.000 0.863 84 T HN 0.435 nan 8.240 nan 0.000 0.436 85 W N 1.705 122.996 121.300 -0.016 0.000 2.358 85 W HA -0.025 4.643 4.660 0.013 0.000 0.303 85 W C 2.709 179.230 176.519 0.003 0.000 1.208 85 W CA 0.561 57.902 57.345 -0.007 0.000 1.274 85 W CB -1.732 27.719 29.460 -0.015 0.000 1.138 85 W HN 0.254 nan 8.180 nan 0.000 0.515 86 T N 0.590 115.285 114.554 0.237 0.000 2.708 86 T HA -0.163 4.195 4.350 0.015 0.000 0.266 86 T C 2.057 176.823 174.700 0.110 0.000 1.037 86 T CA 1.911 64.094 62.100 0.137 0.000 1.146 86 T CB -0.846 68.075 68.868 0.087 0.000 0.865 86 T HN -0.127 nan 8.240 nan 0.000 0.435 87 V N 1.530 121.506 119.914 0.105 0.000 2.332 87 V HA -0.138 3.991 4.120 0.015 0.000 0.248 87 V C 2.504 178.672 176.094 0.123 0.000 1.055 87 V CA 1.532 63.893 62.300 0.101 0.000 1.038 87 V CB -0.647 31.231 31.823 0.091 0.000 0.651 87 V HN 0.439 nan 8.190 nan 0.000 0.450 88 L N -0.391 120.916 121.223 0.139 0.000 2.093 88 L HA -0.192 4.156 4.340 0.015 0.000 0.208 88 L C 2.554 179.477 176.870 0.089 0.000 1.085 88 L CA 1.885 56.804 54.840 0.132 0.000 0.755 88 L CB -0.587 41.550 42.059 0.130 0.000 0.904 88 L HN 0.337 nan 8.230 nan 0.000 0.435 89 K N 0.249 120.697 120.400 0.079 0.000 2.032 89 K HA -0.216 4.112 4.320 0.015 0.000 0.209 89 K C 2.023 178.653 176.600 0.051 0.000 1.048 89 K CA 1.459 57.777 56.287 0.051 0.000 0.927 89 K CB 0.070 32.602 32.500 0.052 0.000 0.712 89 K HN 0.104 nan 8.250 nan 0.000 0.441 90 E N 0.621 120.858 120.200 0.062 0.000 2.150 90 E HA -0.142 4.217 4.350 0.015 0.000 0.193 90 E C 1.910 178.544 176.600 0.057 0.000 0.985 90 E CA 0.814 57.247 56.400 0.055 0.000 0.814 90 E CB -0.061 29.673 29.700 0.057 0.000 0.752 90 E HN 0.415 nan 8.360 nan 0.000 0.466 91 L N -0.140 121.126 121.223 0.072 0.000 2.552 91 L HA 0.036 4.385 4.340 0.015 0.000 0.227 91 L C 0.912 177.811 176.870 0.048 0.000 1.146 91 L CA 0.436 55.319 54.840 0.071 0.000 0.858 91 L CB -0.294 41.829 42.059 0.108 0.000 0.969 91 L HN 0.210 nan 8.230 nan 0.000 0.451 92 G N 1.143 109.967 108.800 0.041 0.000 2.323 92 G HA2 -0.370 3.599 3.960 0.015 0.000 0.292 92 G HA3 -0.370 3.599 3.960 0.015 0.000 0.292 92 G C 0.269 175.184 174.900 0.026 0.000 1.040 92 G CA 0.752 45.867 45.100 0.025 0.000 0.942 92 G HN 0.647 nan 8.290 nan 0.000 0.506 93 N N -1.012 117.713 118.700 0.042 0.000 2.451 93 N HA 0.253 5.002 4.740 0.015 0.000 0.271 93 N C 1.859 177.397 175.510 0.047 0.000 1.410 93 N CA -0.416 52.665 53.050 0.053 0.000 0.884 93 N CB 0.176 38.720 38.487 0.095 0.000 1.332 93 N HN 0.315 nan 8.380 nan 0.000 0.498 94 I N 0.716 121.296 120.570 0.016 0.000 2.423 94 I HA -0.259 3.920 4.170 0.015 0.000 0.254 94 I C 1.098 177.194 176.117 -0.034 0.000 1.151 94 I CA 1.220 62.508 61.300 -0.020 0.000 1.421 94 I CB -0.095 37.877 38.000 -0.047 0.000 1.079 94 I HN 0.272 nan 8.210 nan 0.000 0.431 95 N N -0.174 118.516 118.700 -0.017 0.000 2.512 95 N HA -0.064 4.684 4.740 0.015 0.000 0.183 95 N C 0.684 176.190 175.510 -0.007 0.000 1.073 95 N CA 0.241 53.279 53.050 -0.020 0.000 0.911 95 N CB -0.396 38.083 38.487 -0.013 0.000 0.964 95 N HN 0.285 nan 8.380 nan 0.000 0.447 96 C N 2.881 122.191 119.300 0.017 0.000 2.638 96 C HA 0.127 4.596 4.460 0.015 0.000 0.410 96 C C -1.976 173.017 174.990 0.006 0.000 1.404 96 C CA -1.819 57.219 59.018 0.034 0.000 1.651 96 C CB -0.516 27.279 27.740 0.093 0.000 2.495 96 C HN 0.303 nan 8.230 nan 0.000 0.606 97 P HA 0.236 nan 4.420 nan 0.000 0.265 97 P C -0.702 176.562 177.300 -0.060 0.000 1.193 97 P CA 0.687 63.765 63.100 -0.037 0.000 0.765 97 P CB 0.191 31.861 31.700 -0.051 0.000 0.823 98 I N 3.895 124.447 120.570 -0.030 0.000 2.406 98 I HA 0.402 4.581 4.170 0.015 0.000 0.290 98 I C 0.054 176.160 176.117 -0.019 0.000 0.999 98 I CA -0.562 60.726 61.300 -0.020 0.000 1.124 98 I CB 1.501 39.565 38.000 0.106 0.000 1.289 98 I HN 0.115 nan 8.210 nan 0.000 0.441 99 I N 5.984 126.510 120.570 -0.073 0.000 2.382 99 I HA 0.306 4.485 4.170 0.015 0.000 0.286 99 I C -0.706 175.490 176.117 0.131 0.000 1.002 99 I CA -0.704 60.617 61.300 0.035 0.000 1.135 99 I CB 1.194 39.212 38.000 0.030 0.000 1.288 99 I HN 0.511 nan 8.210 nan 0.000 0.448 100 N N 5.446 124.220 118.700 0.123 0.000 2.499 100 N HA 0.371 5.120 4.740 0.015 0.000 0.281 100 N C -0.660 174.930 175.510 0.134 0.000 1.098 100 N CA -0.174 52.933 53.050 0.094 0.000 0.979 100 N CB 1.026 39.529 38.487 0.028 0.000 1.121 100 N HN 0.533 nan 8.380 nan 0.000 0.466 101 H N 1.142 120.169 119.070 -0.071 0.000 2.954 101 H HA 0.037 4.601 4.556 0.014 0.000 0.361 101 H C 0.505 175.653 175.328 -0.301 0.000 1.122 101 H CA -0.649 55.258 56.048 -0.236 0.000 1.217 101 H CB 1.142 30.545 29.762 -0.598 0.000 1.776 101 H HN 0.751 nan 8.280 nan 0.000 0.533 102 W N 5.082 126.132 121.300 -0.416 0.000 2.364 102 W HA -0.090 4.579 4.660 0.015 0.000 0.281 102 W C 0.590 176.996 176.519 -0.190 0.000 1.219 102 W CA 0.314 57.479 57.345 -0.299 0.000 1.220 102 W CB -0.515 28.818 29.460 -0.213 0.000 1.127 102 W HN 0.460 nan 8.180 nan 0.000 0.556 103 R N 0.904 120.869 120.500 -0.891 0.000 2.241 103 R HA -0.025 4.324 4.340 0.015 0.000 0.224 103 R C 2.115 178.188 176.300 -0.379 0.000 1.101 103 R CA 1.091 56.666 56.100 -0.875 0.000 0.995 103 R CB -0.311 29.359 30.300 -1.051 0.000 0.870 103 R HN 0.308 nan 8.270 nan 0.000 0.463 104 L N 0.552 121.593 121.223 -0.304 0.000 2.592 104 L HA 0.080 4.429 4.340 0.015 0.000 0.227 104 L C -0.008 176.891 176.870 0.048 0.000 1.127 104 L CA -0.404 54.387 54.840 -0.082 0.000 0.884 104 L CB -0.188 41.845 42.059 -0.043 0.000 1.065 104 L HN 0.060 nan 8.230 nan 0.000 0.457 105 N N 1.365 120.017 118.700 -0.080 0.000 2.374 105 N HA -0.070 4.679 4.740 0.015 0.000 0.241 105 N C 0.314 175.753 175.510 -0.119 0.000 1.262 105 N CA 0.221 53.121 53.050 -0.250 0.000 0.880 105 N CB 0.290 38.281 38.487 -0.827 0.000 1.105 105 N HN 0.037 nan 8.380 nan 0.000 0.438 106 E N 0.795 120.735 120.200 -0.434 0.000 2.459 106 E HA -0.112 4.247 4.350 0.015 0.000 0.264 106 E C -0.055 176.696 176.600 0.251 0.000 1.055 106 E CA -0.121 56.214 56.400 -0.109 0.000 0.957 106 E CB 0.454 30.022 29.700 -0.220 0.000 0.952 106 E HN 0.362 nan 8.360 nan 0.000 0.448 107 R N 3.429 124.103 120.500 0.291 0.000 2.583 107 R HA -0.089 4.260 4.340 0.015 0.000 0.274 107 R C -0.128 176.401 176.300 0.382 0.000 0.998 107 R CA -0.148 56.122 56.100 0.284 0.000 1.081 107 R CB 0.247 30.601 30.300 0.091 0.000 0.940 107 R HN 0.624 nan 8.270 nan 0.000 0.413 108 H N 3.722 122.880 119.070 0.147 0.000 2.764 108 H HA -0.038 4.527 4.556 0.015 0.000 0.341 108 H C -0.421 174.846 175.328 -0.102 0.000 1.072 108 H CA 0.690 56.705 56.048 -0.054 0.000 1.444 108 H CB 0.590 30.029 29.762 -0.538 0.000 1.458 108 H HN 0.687 nan 8.280 nan 0.000 0.572 109 Y N 3.028 123.228 120.300 -0.168 0.000 2.524 109 Y HA 0.103 4.662 4.550 0.015 0.000 0.266 109 Y C 1.748 177.558 175.900 -0.149 0.000 1.180 109 Y CA 0.480 58.505 58.100 -0.124 0.000 1.244 109 Y CB 0.530 38.944 38.460 -0.077 0.000 1.125 109 Y HN 1.078 nan 8.280 nan 0.000 0.524 110 G N 1.362 110.249 108.800 0.146 0.000 2.574 110 G HA2 -0.425 3.544 3.960 0.015 0.000 0.286 110 G HA3 -0.425 3.544 3.960 0.015 0.000 0.286 110 G C 1.275 176.186 174.900 0.018 0.000 1.212 110 G CA 0.303 45.441 45.100 0.064 0.000 0.979 110 G HN 0.519 nan 8.290 nan 0.000 0.557 111 A N -0.485 122.281 122.820 -0.091 0.000 2.209 111 A HA 0.443 4.772 4.320 0.015 0.000 0.212 111 A C 2.434 180.071 177.584 0.087 0.000 1.158 111 A CA 1.729 53.782 52.037 0.026 0.000 0.742 111 A CB -0.296 18.756 19.000 0.086 0.000 0.790 111 A HN 0.761 nan 8.150 nan 0.000 0.472 112 L N -0.586 120.597 121.223 -0.067 0.000 2.418 112 L HA -0.036 4.313 4.340 0.015 0.000 0.218 112 L C 0.677 177.641 176.870 0.157 0.000 1.125 112 L CA 0.067 54.895 54.840 -0.019 0.000 0.835 112 L CB -0.357 41.463 42.059 -0.398 0.000 0.953 112 L HN 0.472 nan 8.230 nan 0.000 0.454 113 Q N 0.486 120.381 119.800 0.158 0.000 2.263 113 Q HA 0.105 4.454 4.340 0.015 0.000 0.289 113 Q C 1.147 177.300 176.000 0.254 0.000 1.061 113 Q CA 0.881 56.825 55.803 0.235 0.000 0.927 113 Q CB 0.422 29.258 28.738 0.163 0.000 1.154 113 Q HN 0.435 nan 8.270 nan 0.000 0.378 114 G N 1.788 110.731 108.800 0.238 0.000 2.213 114 G HA2 -0.239 3.730 3.960 0.015 0.000 0.236 114 G HA3 -0.239 3.730 3.960 0.015 0.000 0.236 114 G C -0.325 174.422 174.900 -0.257 0.000 0.991 114 G CA -0.406 44.610 45.100 -0.140 0.000 0.629 114 G HN 0.399 nan 8.290 nan 0.000 0.517 115 L N 1.677 122.907 121.223 0.011 0.000 2.334 115 L HA 0.560 4.909 4.340 0.015 0.000 0.277 115 L C 0.788 177.660 176.870 0.004 0.000 1.075 115 L CA -0.963 53.915 54.840 0.063 0.000 0.804 115 L CB 0.937 43.145 42.059 0.248 0.000 1.174 115 L HN 0.141 nan 8.230 nan 0.000 0.438 116 N N 1.073 119.735 118.700 -0.064 0.000 2.294 116 N HA 0.089 4.838 4.740 0.015 0.000 0.275 116 N C 0.731 176.231 175.510 -0.017 0.000 1.291 116 N CA -0.188 52.799 53.050 -0.105 0.000 0.933 116 N CB 0.375 38.807 38.487 -0.090 0.000 1.096 116 N HN 0.312 nan 8.380 nan 0.000 0.525 117 K N -0.294 120.079 120.400 -0.045 0.000 2.379 117 K HA 0.125 4.454 4.320 0.015 0.000 0.194 117 K C 1.612 178.238 176.600 0.042 0.000 1.031 117 K CA 0.233 56.535 56.287 0.024 0.000 1.037 117 K CB -0.087 32.404 32.500 -0.015 0.000 0.824 117 K HN 0.511 nan 8.250 nan 0.000 0.516 118 S N -0.417 115.291 115.700 0.014 0.000 2.421 118 S HA 0.044 4.522 4.470 0.015 0.000 0.224 118 S C 1.762 176.378 174.600 0.026 0.000 1.035 118 S CA 0.220 58.428 58.200 0.014 0.000 0.953 118 S CB -0.051 63.144 63.200 -0.008 0.000 0.810 118 S HN 0.200 nan 8.310 nan 0.000 0.497 119 E N 1.438 121.653 120.200 0.026 0.000 2.072 119 E HA -0.096 4.263 4.350 0.015 0.000 0.191 119 E C 2.355 179.007 176.600 0.087 0.000 0.985 119 E CA 1.672 58.092 56.400 0.033 0.000 0.801 119 E CB -0.292 29.416 29.700 0.012 0.000 0.750 119 E HN 0.849 nan 8.360 nan 0.000 0.452 120 T N -0.804 113.863 114.554 0.188 0.000 2.812 120 T HA -0.013 4.346 4.350 0.015 0.000 0.264 120 T C 2.107 176.975 174.700 0.280 0.000 1.042 120 T CA 0.909 63.216 62.100 0.344 0.000 1.140 120 T CB -0.225 68.940 68.868 0.496 0.000 0.870 120 T HN 0.130 nan 8.240 nan 0.000 0.445 121 A N 1.225 124.152 122.820 0.178 0.000 2.019 121 A HA 0.020 4.349 4.320 0.015 0.000 0.219 121 A C 2.647 180.274 177.584 0.072 0.000 1.164 121 A CA 1.901 54.011 52.037 0.122 0.000 0.644 121 A CB -1.054 17.995 19.000 0.081 0.000 0.805 121 A HN 0.547 nan 8.150 nan 0.000 0.449 122 S N -0.699 115.024 115.700 0.038 0.000 2.362 122 S HA -0.049 4.430 4.470 0.015 0.000 0.221 122 S C 2.312 176.869 174.600 -0.071 0.000 1.032 122 S CA 1.948 60.141 58.200 -0.011 0.000 0.973 122 S CB -0.323 62.864 63.200 -0.021 0.000 0.849 122 S HN 0.700 nan 8.310 nan 0.000 0.465 123 K N 0.005 120.315 120.400 -0.149 0.000 2.103 123 K HA 0.253 4.581 4.320 0.015 0.000 0.204 123 K C 0.793 177.061 176.600 -0.554 0.000 1.052 123 K CA 1.074 57.095 56.287 -0.444 0.000 0.945 123 K CB -0.572 31.500 32.500 -0.714 0.000 0.722 123 K HN 0.502 nan 8.250 nan 0.000 0.443 124 F N -1.392 118.627 119.950 0.114 0.000 2.846 124 F HA 0.651 5.187 4.527 0.015 0.000 0.388 124 F C 1.092 176.925 175.800 0.056 0.000 1.259 124 F CA -1.241 56.842 58.000 0.138 0.000 1.118 124 F CB 1.084 40.259 39.000 0.291 0.000 1.512 124 F HN 0.133 nan 8.300 nan 0.000 0.502 125 G N -0.723 108.215 108.800 0.230 0.000 2.498 125 G HA2 0.451 4.420 3.960 0.015 0.000 0.312 125 G HA3 0.451 4.420 3.960 0.015 0.000 0.312 125 G C 0.012 174.893 174.900 -0.032 0.000 1.230 125 G CA -0.549 44.585 45.100 0.058 0.000 0.968 125 G HN 0.691 nan 8.290 nan 0.000 0.481 126 E N -0.535 119.648 120.200 -0.029 0.000 2.204 126 E HA -0.058 4.301 4.350 0.015 0.000 0.194 126 E C 1.572 178.102 176.600 -0.116 0.000 0.989 126 E CA 1.427 57.799 56.400 -0.047 0.000 0.824 126 E CB -0.335 29.357 29.700 -0.013 0.000 0.756 126 E HN 0.488 nan 8.360 nan 0.000 0.477 127 D N 2.859 123.176 120.400 -0.138 0.000 2.077 127 D HA -0.256 4.393 4.640 0.015 0.000 0.193 127 D C 2.126 178.230 176.300 -0.328 0.000 0.989 127 D CA 1.976 55.870 54.000 -0.176 0.000 0.831 127 D CB -0.909 39.811 40.800 -0.134 0.000 0.979 127 D HN 0.552 nan 8.370 nan 0.000 0.449 128 Q N -0.131 119.371 119.800 -0.498 0.000 2.170 128 Q HA 0.062 4.410 4.340 0.015 0.000 0.203 128 Q C 2.623 177.654 176.000 -1.614 0.000 0.976 128 Q CA 2.003 57.197 55.803 -1.015 0.000 0.858 128 Q CB -0.474 27.632 28.738 -1.054 0.000 0.907 128 Q HN 0.581 nan 8.270 nan 0.000 0.433 129 V N 1.640 120.947 119.914 -1.011 0.000 2.343 129 V HA -0.280 3.849 4.120 0.015 0.000 0.247 129 V C 2.422 178.380 176.094 -0.226 0.000 1.051 129 V CA 2.525 64.519 62.300 -0.510 0.000 1.036 129 V CB -0.954 30.813 31.823 -0.094 0.000 0.654 129 V HN 0.347 nan 8.190 nan 0.000 0.451 130 K N -0.341 119.939 120.400 -0.201 0.000 2.032 130 K HA -0.140 4.189 4.320 0.015 0.000 0.209 130 K C 2.058 178.613 176.600 -0.076 0.000 1.048 130 K CA 1.943 58.183 56.287 -0.079 0.000 0.927 130 K CB -0.317 32.140 32.500 -0.072 0.000 0.712 130 K HN 0.658 nan 8.250 nan 0.000 0.441 131 I N -0.162 120.296 120.570 -0.188 0.000 2.226 131 I HA -0.265 3.914 4.170 0.015 0.000 0.245 131 I C 1.981 178.101 176.117 0.005 0.000 1.100 131 I CA 0.899 62.128 61.300 -0.118 0.000 1.374 131 I CB -0.421 37.470 38.000 -0.182 0.000 1.057 131 I HN 0.321 nan 8.210 nan 0.000 0.413 132 W N 1.326 122.569 121.300 -0.095 0.000 2.364 132 W HA -0.189 4.479 4.660 0.014 0.000 0.281 132 W C 3.018 179.462 176.519 -0.124 0.000 1.219 132 W CA 1.764 59.016 57.345 -0.155 0.000 1.220 132 W CB -1.222 28.093 29.460 -0.241 0.000 1.127 132 W HN 0.175 nan 8.180 nan 0.000 0.556 133 R N 0.403 121.010 120.500 0.178 0.000 2.156 133 R HA 0.080 4.429 4.340 0.015 0.000 0.207 133 R C 2.036 178.430 176.300 0.156 0.000 1.040 133 R CA 1.148 57.377 56.100 0.215 0.000 1.013 133 R CB -0.721 29.751 30.300 0.287 0.000 0.931 133 R HN 0.275 nan 8.270 nan 0.000 0.465 134 R N 0.648 121.212 120.500 0.108 0.000 2.195 134 R HA 0.118 4.467 4.340 0.015 0.000 0.197 134 R C 1.029 177.382 176.300 0.087 0.000 0.990 134 R CA 0.678 56.834 56.100 0.093 0.000 1.048 134 R CB 0.340 30.683 30.300 0.071 0.000 0.997 134 R HN 0.489 nan 8.270 nan 0.000 0.502 135 S N -0.313 115.432 115.700 0.074 0.000 2.600 135 S HA 0.031 4.510 4.470 0.015 0.000 0.265 135 S C 0.645 175.311 174.600 0.109 0.000 1.325 135 S CA -0.604 57.649 58.200 0.088 0.000 1.002 135 S CB 0.805 64.045 63.200 0.067 0.000 0.921 135 S HN 0.205 nan 8.310 nan 0.000 0.554 136 F N 1.236 121.175 119.950 -0.019 0.000 2.262 136 F HA 0.135 4.670 4.527 0.014 0.000 0.292 136 F C 1.453 177.218 175.800 -0.059 0.000 1.081 136 F CA 1.252 59.222 58.000 -0.050 0.000 1.355 136 F CB 0.055 39.024 39.000 -0.052 0.000 1.069 136 F HN 0.738 nan 8.300 nan 0.000 0.506 137 D N -0.582 119.829 120.400 0.018 0.000 2.469 137 D HA 0.151 4.799 4.640 0.015 0.000 0.215 137 D C -0.547 175.727 176.300 -0.043 0.000 1.154 137 D CA 0.324 54.289 54.000 -0.059 0.000 0.832 137 D CB -0.349 40.505 40.800 0.089 0.000 1.008 137 D HN 0.034 nan 8.370 nan 0.000 0.506 138 V N 2.571 122.475 119.914 -0.017 0.000 2.350 138 V HA 0.430 4.558 4.120 0.015 0.000 0.285 138 V C -2.340 173.762 176.094 0.013 0.000 1.014 138 V CA -1.467 60.846 62.300 0.022 0.000 0.831 138 V CB 1.788 33.657 31.823 0.077 0.000 1.000 138 V HN 0.030 nan 8.190 nan 0.000 0.433 139 P HA 0.469 nan 4.420 nan 0.000 0.282 139 P C -2.851 174.219 177.300 -0.383 0.000 1.259 139 P CA -2.326 60.657 63.100 -0.196 0.000 0.826 139 P CB 0.726 32.293 31.700 -0.222 0.000 1.064 140 P HA 0.209 nan 4.420 nan 0.000 0.271 140 P C -2.339 174.362 177.300 -0.999 0.000 1.233 140 P CA -1.023 61.266 63.100 -1.352 0.000 0.789 140 P CB -1.364 29.816 31.700 -0.866 0.000 0.951 141 P HA 0.015 nan 4.420 nan 0.000 0.270 141 P C -0.492 176.595 177.300 -0.356 0.000 1.223 141 P CA 0.062 62.817 63.100 -0.575 0.000 0.785 141 P CB 0.283 31.703 31.700 -0.467 0.000 0.923 142 V N 3.217 122.994 119.914 -0.228 0.000 2.614 142 V HA 0.032 4.161 4.120 0.015 0.000 0.291 142 V C 0.686 176.709 176.094 -0.118 0.000 1.049 142 V CA -0.116 62.078 62.300 -0.178 0.000 1.038 142 V CB 0.067 31.790 31.823 -0.167 0.000 0.980 142 V HN 0.326 nan 8.190 nan 0.000 0.481 143 L N 3.925 125.097 121.223 -0.084 0.000 2.410 143 L HA 0.348 4.697 4.340 0.015 0.000 0.273 143 L C 0.892 177.690 176.870 -0.120 0.000 1.152 143 L CA 0.090 54.912 54.840 -0.029 0.000 0.855 143 L CB 0.271 42.384 42.059 0.090 0.000 1.129 143 L HN 0.895 nan 8.230 nan 0.000 0.463 144 E N 2.095 122.225 120.200 -0.117 0.000 2.366 144 E HA 0.337 4.695 4.350 0.015 0.000 0.266 144 E C 0.944 177.357 176.600 -0.312 0.000 1.051 144 E CA 0.158 56.435 56.400 -0.205 0.000 0.884 144 E CB 0.648 30.268 29.700 -0.134 0.000 1.006 144 E HN 0.692 nan 8.360 nan 0.000 0.417 145 K N 0.488 120.543 120.400 -0.574 0.000 2.209 145 K HA -0.142 4.187 4.320 0.015 0.000 0.204 145 K C 2.361 178.730 176.600 -0.387 0.000 1.048 145 K CA 2.082 57.775 56.287 -0.990 0.000 0.940 145 K CB -0.893 30.972 32.500 -1.059 0.000 0.729 145 K HN 0.999 nan 8.250 nan 0.000 0.451 146 S N 0.362 115.944 115.700 -0.197 0.000 2.453 146 S HA -0.078 4.401 4.470 0.015 0.000 0.231 146 S C 0.848 175.459 174.600 0.017 0.000 1.005 146 S CA 0.307 58.473 58.200 -0.056 0.000 0.949 146 S CB -0.269 62.896 63.200 -0.058 0.000 0.774 146 S HN 0.614 nan 8.310 nan 0.000 0.510 147 D N 3.650 124.062 120.400 0.019 0.000 2.450 147 D HA 0.075 4.724 4.640 0.015 0.000 0.247 147 D C -1.340 175.049 176.300 0.149 0.000 1.162 147 D CA -1.434 52.612 54.000 0.076 0.000 0.879 147 D CB 1.363 42.209 40.800 0.076 0.000 1.163 147 D HN 0.108 nan 8.370 nan 0.000 0.472 148 P HA -0.132 nan 4.420 nan 0.000 0.221 148 P C 0.958 178.353 177.300 0.159 0.000 1.145 148 P CA 0.896 64.076 63.100 0.134 0.000 0.795 148 P CB 0.249 32.009 31.700 0.100 0.000 0.775 149 R N -1.474 119.131 120.500 0.175 0.000 2.235 149 R HA -0.021 4.328 4.340 0.015 0.000 0.213 149 R C 1.346 177.784 176.300 0.230 0.000 1.059 149 R CA -0.032 56.180 56.100 0.186 0.000 0.997 149 R CB -0.360 30.050 30.300 0.183 0.000 0.884 149 R HN 0.365 nan 8.270 nan 0.000 0.462 150 W N 3.663 124.992 121.300 0.047 0.000 2.347 150 W HA 0.027 4.696 4.660 0.015 0.000 0.333 150 W C -2.307 174.224 176.519 0.021 0.000 1.383 150 W CA -1.913 55.432 57.345 -0.001 0.000 1.283 150 W CB 0.620 30.054 29.460 -0.045 0.000 1.253 150 W HN -0.044 nan 8.180 nan 0.000 0.563 151 P HA -0.142 nan 4.420 nan 0.000 0.219 151 P C 1.748 178.586 177.300 -0.769 0.000 1.146 151 P CA 2.498 65.273 63.100 -0.543 0.000 0.808 151 P CB -0.128 31.139 31.700 -0.720 0.000 0.779 152 G N -0.642 107.118 108.800 -1.734 0.000 2.535 152 G HA2 -0.228 3.741 3.960 0.015 0.000 0.218 152 G HA3 -0.228 3.741 3.960 0.015 0.000 0.218 152 G C 1.380 176.069 174.900 -0.351 0.000 1.122 152 G CA 0.445 44.925 45.100 -1.035 0.000 0.769 152 G HN 0.251 nan 8.290 nan 0.000 0.549 153 N N 0.387 118.922 118.700 -0.274 0.000 2.416 153 N HA 0.055 4.804 4.740 0.015 0.000 0.177 153 N C 0.582 176.088 175.510 -0.007 0.000 1.036 153 N CA 0.246 53.286 53.050 -0.017 0.000 0.901 153 N CB 0.271 38.801 38.487 0.072 0.000 0.976 153 N HN 0.463 nan 8.380 nan 0.000 0.444 154 E N 0.144 120.343 120.200 -0.001 0.000 2.283 154 E HA 0.177 4.536 4.350 0.015 0.000 0.278 154 E C 0.729 177.298 176.600 -0.052 0.000 1.027 154 E CA -0.261 56.138 56.400 -0.002 0.000 0.843 154 E CB 1.382 31.107 29.700 0.041 0.000 1.062 154 E HN 0.057 nan 8.360 nan 0.000 0.401 155 L N 2.843 124.015 121.223 -0.084 0.000 2.265 155 L HA -0.175 4.173 4.340 0.015 0.000 0.215 155 L C 1.597 178.373 176.870 -0.157 0.000 1.117 155 L CA 0.596 55.382 54.840 -0.091 0.000 0.782 155 L CB -0.226 41.791 42.059 -0.071 0.000 0.914 155 L HN 0.658 nan 8.230 nan 0.000 0.441 156 I N -1.484 118.908 120.570 -0.297 0.000 2.493 156 I HA -0.260 3.918 4.170 0.015 0.000 0.254 156 I C 1.444 177.258 176.117 -0.504 0.000 1.160 156 I CA 1.518 62.545 61.300 -0.454 0.000 1.445 156 I CB -0.336 37.276 38.000 -0.646 0.000 1.086 156 I HN 0.147 nan 8.210 nan 0.000 0.433 157 Y N 0.885 121.122 120.300 -0.105 0.000 2.485 157 Y HA 0.103 4.662 4.550 0.014 0.000 0.260 157 Y C 2.081 177.904 175.900 -0.128 0.000 1.173 157 Y CA -0.550 57.464 58.100 -0.143 0.000 1.252 157 Y CB -0.336 38.007 38.460 -0.195 0.000 1.123 157 Y HN 0.125 nan 8.280 nan 0.000 0.524 158 K N 0.173 120.569 120.400 -0.006 0.000 2.032 158 K HA -0.188 4.141 4.320 0.015 0.000 0.218 158 K C 1.800 178.400 176.600 0.001 0.000 1.054 158 K CA 1.923 58.206 56.287 -0.007 0.000 0.941 158 K CB -0.919 31.570 32.500 -0.019 0.000 0.720 158 K HN 0.309 nan 8.250 nan 0.000 0.449 159 G N 1.145 109.949 108.800 0.006 0.000 3.371 159 G HA2 0.232 4.200 3.960 0.015 0.000 0.248 159 G HA3 0.232 4.200 3.960 0.015 0.000 0.248 159 G C 0.115 175.030 174.900 0.024 0.000 1.161 159 G CA -0.531 44.579 45.100 0.017 0.000 0.796 159 G HN 0.155 nan 8.290 nan 0.000 0.539 160 I N 0.738 121.310 120.570 0.003 0.000 2.428 160 I HA 0.134 4.313 4.170 0.015 0.000 0.289 160 I C 0.821 176.905 176.117 -0.054 0.000 1.019 160 I CA -0.849 60.435 61.300 -0.027 0.000 1.351 160 I CB 1.504 39.422 38.000 -0.137 0.000 1.412 160 I HN -0.075 nan 8.210 nan 0.000 0.513 161 C N 9.613 128.903 119.300 -0.015 0.000 2.409 161 C HA -0.004 4.465 4.460 0.015 0.000 0.398 161 C C -0.731 174.210 174.990 -0.081 0.000 1.507 161 C CA -0.969 58.041 59.018 -0.014 0.000 1.460 161 C CB -0.366 27.398 27.740 0.040 0.000 2.472 161 C HN 0.655 nan 8.230 nan 0.000 0.614 162 P HA -0.164 nan 4.420 nan 0.000 0.217 162 P C 1.728 178.988 177.300 -0.067 0.000 1.151 162 P CA 2.470 65.539 63.100 -0.052 0.000 0.849 162 P CB -0.094 31.621 31.700 0.024 0.000 0.787 163 S N -1.989 113.684 115.700 -0.044 0.000 2.442 163 S HA -0.184 4.295 4.470 0.015 0.000 0.236 163 S C 1.886 176.428 174.600 -0.096 0.000 1.007 163 S CA 1.382 59.558 58.200 -0.041 0.000 0.965 163 S CB -1.798 61.400 63.200 -0.004 0.000 0.773 163 S HN 0.185 nan 8.310 nan 0.000 0.504 164 C N 1.197 120.386 119.300 -0.185 0.000 2.446 164 C HA 0.311 4.780 4.460 0.015 0.000 0.279 164 C C 1.174 175.806 174.990 -0.597 0.000 1.366 164 C CA -0.394 58.398 59.018 -0.377 0.000 1.763 164 C CB -1.351 25.989 27.740 -0.668 0.000 1.929 164 C HN 0.558 nan 8.230 nan 0.000 0.509 165 L N 3.526 124.419 121.223 -0.550 0.000 2.295 165 L HA 0.271 4.620 4.340 0.015 0.000 0.288 165 L C -2.060 174.465 176.870 -0.575 0.000 1.079 165 L CA -1.084 53.325 54.840 -0.718 0.000 0.830 165 L CB -0.037 41.526 42.059 -0.828 0.000 1.200 165 L HN 0.082 nan 8.230 nan 0.000 0.438 166 P HA 0.147 nan 4.420 nan 0.000 0.277 166 P C 0.495 177.350 177.300 -0.742 0.000 1.240 166 P CA -0.440 62.266 63.100 -0.656 0.000 0.798 166 P CB 1.195 32.459 31.700 -0.726 0.000 0.979 167 T N -2.599 111.689 114.554 -0.444 0.000 3.060 167 T HA 0.200 4.559 4.350 0.015 0.000 0.249 167 T C 0.526 174.962 174.700 -0.440 0.000 1.079 167 T CA 0.236 62.133 62.100 -0.339 0.000 1.013 167 T CB -0.217 68.537 68.868 -0.191 0.000 0.975 167 T HN 0.604 nan 8.240 nan 0.000 0.518 168 T N 0.176 114.422 114.554 -0.513 0.000 2.843 168 T HA 0.394 4.753 4.350 0.015 0.000 0.337 168 T C -2.562 171.965 174.700 -0.287 0.000 1.754 168 T CA -0.695 61.227 62.100 -0.297 0.000 1.052 168 T CB 1.867 70.580 68.868 -0.260 0.000 1.588 168 T HN 0.281 nan 8.240 nan 0.000 0.493 169 E N 0.907 120.977 120.200 -0.218 0.000 2.321 169 E HA 0.516 4.874 4.350 0.015 0.000 0.278 169 E C -0.601 175.845 176.600 -0.257 0.000 0.902 169 E CA -0.935 55.342 56.400 -0.205 0.000 0.758 169 E CB 1.665 31.292 29.700 -0.121 0.000 1.213 169 E HN 0.922 nan 8.360 nan 0.000 0.426 170 C N 0.591 119.742 119.300 -0.248 0.000 2.328 170 C HA 0.457 4.926 4.460 0.015 0.000 0.378 170 C C 1.738 176.534 174.990 -0.323 0.000 1.249 170 C CA -0.799 58.052 59.018 -0.278 0.000 2.204 170 C CB -0.044 27.543 27.740 -0.256 0.000 2.218 170 C HN 0.923 nan 8.230 nan 0.000 0.564 171 L N 1.294 122.285 121.223 -0.385 0.000 2.083 171 L HA -0.067 4.282 4.340 0.015 0.000 0.209 171 L C 2.650 179.107 176.870 -0.689 0.000 1.083 171 L CA 1.943 56.527 54.840 -0.426 0.000 0.752 171 L CB -1.078 40.796 42.059 -0.308 0.000 0.899 171 L HN 0.932 nan 8.230 nan 0.000 0.433 172 K N -0.517 119.201 120.400 -1.137 0.000 2.020 172 K HA -0.246 4.083 4.320 0.015 0.000 0.212 172 K C 1.783 178.144 176.600 -0.397 0.000 1.050 172 K CA 2.069 57.762 56.287 -0.989 0.000 0.929 172 K CB -0.272 31.757 32.500 -0.785 0.000 0.714 172 K HN 0.392 nan 8.250 nan 0.000 0.443 173 D N -0.044 120.183 120.400 -0.289 0.000 2.133 173 D HA -0.168 4.481 4.640 0.015 0.000 0.192 173 D C 1.880 178.138 176.300 -0.070 0.000 1.001 173 D CA 1.851 55.766 54.000 -0.142 0.000 0.844 173 D CB -0.592 40.128 40.800 -0.134 0.000 0.944 173 D HN 0.351 nan 8.370 nan 0.000 0.447 174 T N 0.881 115.382 114.554 -0.088 0.000 2.708 174 T HA -0.102 4.257 4.350 0.015 0.000 0.266 174 T C 2.330 177.032 174.700 0.005 0.000 1.037 174 T CA 0.852 62.955 62.100 0.004 0.000 1.146 174 T CB -0.465 68.406 68.868 0.006 0.000 0.865 174 T HN -0.023 nan 8.240 nan 0.000 0.435 175 V N 1.797 121.674 119.914 -0.062 0.000 2.282 175 V HA -0.228 3.901 4.120 0.015 0.000 0.249 175 V C 2.532 178.655 176.094 0.049 0.000 1.057 175 V CA 1.829 64.127 62.300 -0.003 0.000 1.032 175 V CB -0.627 31.151 31.823 -0.075 0.000 0.645 175 V HN 0.584 nan 8.190 nan 0.000 0.447 176 E N 0.271 120.486 120.200 0.025 0.000 2.153 176 E HA -0.251 4.108 4.350 0.015 0.000 0.194 176 E C 2.250 178.895 176.600 0.075 0.000 0.988 176 E CA 1.490 57.924 56.400 0.056 0.000 0.811 176 E CB -0.150 29.571 29.700 0.036 0.000 0.746 176 E HN 0.714 nan 8.360 nan 0.000 0.466 177 R N 0.025 120.575 120.500 0.082 0.000 2.246 177 R HA 0.058 4.407 4.340 0.015 0.000 0.199 177 R C 1.872 178.178 176.300 0.011 0.000 0.984 177 R CA 0.384 56.540 56.100 0.093 0.000 1.015 177 R CB -0.618 29.812 30.300 0.217 0.000 0.930 177 R HN -0.077 nan 8.270 nan 0.000 0.475 178 V N 1.385 121.322 119.914 0.038 0.000 2.407 178 V HA -0.128 4.000 4.120 0.015 0.000 0.245 178 V C 2.427 178.581 176.094 0.100 0.000 1.041 178 V CA 1.830 64.158 62.300 0.047 0.000 1.040 178 V CB -0.484 31.379 31.823 0.067 0.000 0.671 178 V HN 0.407 nan 8.190 nan 0.000 0.455 179 K N 0.918 121.379 120.400 0.102 0.000 2.015 179 K HA -0.213 4.116 4.320 0.015 0.000 0.216 179 K C -0.207 176.466 176.600 0.123 0.000 1.052 179 K CA 2.425 58.787 56.287 0.124 0.000 0.937 179 K CB -1.194 31.375 32.500 0.115 0.000 0.719 179 K HN 0.423 nan 8.250 nan 0.000 0.446 180 P HA -0.168 nan 4.420 nan 0.000 0.223 180 P C 1.011 178.306 177.300 -0.008 0.000 1.151 180 P CA 1.182 64.306 63.100 0.040 0.000 0.787 180 P CB -0.111 31.615 31.700 0.044 0.000 0.788 181 Y N -0.191 120.026 120.300 -0.138 0.000 2.220 181 Y HA -0.131 4.428 4.550 0.014 0.000 0.291 181 Y C 2.393 178.163 175.900 -0.217 0.000 1.129 181 Y CA 1.189 59.138 58.100 -0.252 0.000 1.161 181 Y CB -1.055 37.203 38.460 -0.337 0.000 0.997 181 Y HN -0.213 nan 8.280 nan 0.000 0.522 182 F N 1.037 120.880 119.950 -0.179 0.000 2.102 182 F HA -0.193 4.342 4.527 0.014 0.000 0.298 182 F C 2.169 177.824 175.800 -0.242 0.000 1.105 182 F CA 2.224 60.085 58.000 -0.232 0.000 1.239 182 F CB -0.475 38.459 39.000 -0.111 0.000 0.991 182 F HN 0.085 nan 8.300 nan 0.000 0.474 183 E N -0.266 119.877 120.200 -0.095 0.000 2.038 183 E HA -0.245 4.114 4.350 0.015 0.000 0.195 183 E C 1.524 177.948 176.600 -0.294 0.000 1.000 183 E CA 1.768 58.079 56.400 -0.149 0.000 0.803 183 E CB -0.204 29.493 29.700 -0.005 0.000 0.750 183 E HN 0.443 nan 8.360 nan 0.000 0.448 184 D N -1.204 119.020 120.400 -0.293 0.000 2.366 184 D HA 0.020 4.669 4.640 0.015 0.000 0.205 184 D C 1.404 177.476 176.300 -0.380 0.000 1.022 184 D CA 0.307 54.142 54.000 -0.275 0.000 0.868 184 D CB 0.887 41.580 40.800 -0.178 0.000 0.953 184 D HN 0.010 nan 8.370 nan 0.000 0.514 185 V N -0.162 119.389 119.914 -0.606 0.000 3.054 185 V HA 0.128 4.257 4.120 0.015 0.000 0.227 185 V C 2.121 177.736 176.094 -0.798 0.000 1.252 185 V CA 0.054 61.917 62.300 -0.729 0.000 1.279 185 V CB 0.185 31.307 31.823 -1.169 0.000 1.118 185 V HN 0.002 nan 8.190 nan 0.000 0.504 186 I N 1.152 121.104 120.570 -1.029 0.000 2.286 186 I HA -0.101 4.077 4.170 0.015 0.000 0.245 186 I C 2.733 178.382 176.117 -0.780 0.000 1.104 186 I CA 1.410 62.154 61.300 -0.926 0.000 1.397 186 I CB -0.555 37.006 38.000 -0.731 0.000 1.072 186 I HN 0.298 nan 8.210 nan 0.000 0.417 187 A N 1.764 123.920 122.820 -1.108 0.000 1.873 187 A HA -0.146 4.183 4.320 0.015 0.000 0.218 187 A C 0.064 177.338 177.584 -0.517 0.000 1.193 187 A CA 1.957 53.423 52.037 -0.951 0.000 0.629 187 A CB -2.024 16.406 19.000 -0.950 0.000 0.826 187 A HN 0.272 nan 8.150 nan 0.000 0.447 188 P HA -0.085 nan 4.420 nan 0.000 0.216 188 P C 1.691 178.873 177.300 -0.196 0.000 1.150 188 P CA 1.735 64.681 63.100 -0.256 0.000 0.837 188 P CB -0.147 31.426 31.700 -0.212 0.000 0.786 189 S N -0.573 115.018 115.700 -0.182 0.000 2.359 189 S HA -0.141 4.338 4.470 0.015 0.000 0.224 189 S C 1.890 176.438 174.600 -0.088 0.000 1.035 189 S CA 1.161 59.320 58.200 -0.068 0.000 1.018 189 S CB -1.136 62.105 63.200 0.069 0.000 0.876 189 S HN 0.114 nan 8.310 nan 0.000 0.448 190 I N 1.431 121.892 120.570 -0.182 0.000 2.163 190 I HA -0.241 3.938 4.170 0.015 0.000 0.243 190 I C 2.378 178.268 176.117 -0.378 0.000 1.085 190 I CA 1.371 62.525 61.300 -0.244 0.000 1.347 190 I CB -0.367 37.428 38.000 -0.343 0.000 1.044 190 I HN 0.284 nan 8.210 nan 0.000 0.408 191 M N -0.181 119.157 119.600 -0.437 0.000 2.374 191 M HA -0.137 4.352 4.480 0.015 0.000 0.264 191 M C 2.187 178.462 176.300 -0.041 0.000 1.067 191 M CA 1.233 56.341 55.300 -0.321 0.000 1.103 191 M CB -0.362 32.094 32.600 -0.240 0.000 1.402 191 M HN 0.133 nan 8.290 nan 0.000 0.444 192 S N -0.061 115.608 115.700 -0.051 0.000 2.507 192 S HA 0.058 4.536 4.470 0.015 0.000 0.235 192 S C 1.548 176.177 174.600 0.048 0.000 0.988 192 S CA 0.941 59.142 58.200 0.002 0.000 0.944 192 S CB -0.191 63.002 63.200 -0.012 0.000 0.762 192 S HN 0.777 nan 8.310 nan 0.000 0.526 193 G N 1.299 110.152 108.800 0.089 0.000 2.157 193 G HA2 -0.239 3.730 3.960 0.015 0.000 0.239 193 G HA3 -0.239 3.730 3.960 0.015 0.000 0.239 193 G C -0.059 174.896 174.900 0.092 0.000 0.982 193 G CA -0.227 44.946 45.100 0.120 0.000 0.650 193 G HN 0.446 nan 8.290 nan 0.000 0.527 194 K N 0.741 121.185 120.400 0.072 0.000 2.355 194 K HA 0.417 4.745 4.320 0.015 0.000 0.270 194 K C 0.477 177.151 176.600 0.124 0.000 1.003 194 K CA 0.346 56.682 56.287 0.082 0.000 0.957 194 K CB 0.979 33.520 32.500 0.069 0.000 0.939 194 K HN 0.131 nan 8.250 nan 0.000 0.482 195 S N 2.178 117.968 115.700 0.151 0.000 2.416 195 S HA 0.217 4.696 4.470 0.015 0.000 0.287 195 S C -0.601 174.216 174.600 0.361 0.000 1.139 195 S CA -0.815 57.531 58.200 0.244 0.000 1.058 195 S CB 0.149 63.461 63.200 0.187 0.000 0.967 195 S HN 0.296 nan 8.310 nan 0.000 0.495 196 V N 6.623 126.730 119.914 0.321 0.000 2.459 196 V HA 0.549 4.678 4.120 0.015 0.000 0.295 196 V C -0.287 175.814 176.094 0.013 0.000 1.029 196 V CA -0.894 61.519 62.300 0.189 0.000 0.874 196 V CB 1.492 33.423 31.823 0.181 0.000 0.985 196 V HN 0.783 nan 8.190 nan 0.000 0.438 197 L N 6.044 127.066 121.223 -0.335 0.000 2.329 197 L HA 0.716 5.065 4.340 0.015 0.000 0.279 197 L C -0.527 176.233 176.870 -0.184 0.000 1.014 197 L CA -0.033 54.463 54.840 -0.574 0.000 0.814 197 L CB 1.931 43.209 42.059 -1.301 0.000 1.257 197 L HN 0.438 nan 8.230 nan 0.000 0.424 198 V N 3.960 123.819 119.914 -0.091 0.000 2.347 198 V HA 0.462 4.591 4.120 0.015 0.000 0.280 198 V C 0.017 176.080 176.094 -0.052 0.000 1.021 198 V CA -0.386 61.920 62.300 0.009 0.000 0.847 198 V CB 1.164 33.025 31.823 0.064 0.000 0.990 198 V HN 0.824 nan 8.190 nan 0.000 0.444 199 S N 4.251 119.919 115.700 -0.054 0.000 2.520 199 S HA 0.841 5.320 4.470 0.015 0.000 0.324 199 S C 0.051 174.580 174.600 -0.118 0.000 1.069 199 S CA 0.461 58.608 58.200 -0.089 0.000 1.121 199 S CB 0.757 63.901 63.200 -0.093 0.000 0.971 199 S HN 1.055 nan 8.310 nan 0.000 0.463 200 A N 4.629 127.349 122.820 -0.166 0.000 3.972 200 A HA 0.723 5.051 4.320 0.015 0.000 0.166 200 A C -1.033 176.270 177.584 -0.468 0.000 0.722 200 A CA -0.577 51.278 52.037 -0.304 0.000 1.045 200 A CB 0.664 19.635 19.000 -0.048 0.000 1.949 200 A HN 0.788 nan 8.150 nan 0.000 0.853 201 H N -1.655 117.440 119.070 0.041 0.000 2.907 201 H HA 0.442 5.007 4.556 0.016 0.000 0.361 201 H C 1.307 176.634 175.328 -0.001 0.000 1.194 201 H CA -0.227 55.828 56.048 0.011 0.000 1.152 201 H CB 1.385 31.211 29.762 0.106 0.000 1.867 201 H HN 0.822 nan 8.280 nan 0.000 0.561 202 G N 0.626 109.494 108.800 0.113 0.000 2.553 202 G HA2 -0.322 3.647 3.960 0.015 0.000 0.218 202 G HA3 -0.322 3.647 3.960 0.015 0.000 0.218 202 G C 1.154 176.133 174.900 0.131 0.000 1.195 202 G CA 0.896 46.053 45.100 0.095 0.000 0.779 202 G HN 0.548 nan 8.290 nan 0.000 0.577 203 N N 0.406 119.209 118.700 0.172 0.000 2.300 203 N HA -0.035 4.713 4.740 0.015 0.000 0.179 203 N C 2.577 178.164 175.510 0.128 0.000 1.016 203 N CA 1.043 54.182 53.050 0.149 0.000 0.876 203 N CB -0.185 38.400 38.487 0.164 0.000 0.979 203 N HN 0.232 nan 8.380 nan 0.000 0.432 204 S N 1.604 117.397 115.700 0.153 0.000 2.359 204 S HA -0.014 4.465 4.470 0.015 0.000 0.224 204 S C 2.142 176.801 174.600 0.098 0.000 1.035 204 S CA 0.797 59.075 58.200 0.130 0.000 1.018 204 S CB -0.233 63.068 63.200 0.169 0.000 0.876 204 S HN 0.256 nan 8.310 nan 0.000 0.448 205 L N 0.603 121.881 121.223 0.091 0.000 2.109 205 L HA -0.038 4.310 4.340 0.015 0.000 0.207 205 L C 2.689 179.600 176.870 0.068 0.000 1.086 205 L CA 1.083 55.960 54.840 0.062 0.000 0.760 205 L CB -0.425 41.662 42.059 0.046 0.000 0.910 205 L HN 0.224 nan 8.230 nan 0.000 0.437 206 R N 0.040 120.594 120.500 0.091 0.000 2.081 206 R HA -0.129 4.220 4.340 0.015 0.000 0.235 206 R C 2.483 178.863 176.300 0.133 0.000 1.131 206 R CA 1.281 57.447 56.100 0.109 0.000 0.960 206 R CB -0.477 29.895 30.300 0.119 0.000 0.856 206 R HN 0.336 nan 8.270 nan 0.000 0.436 207 A N 1.287 124.173 122.820 0.111 0.000 1.892 207 A HA -0.190 4.139 4.320 0.015 0.000 0.218 207 A C 2.161 179.822 177.584 0.129 0.000 1.188 207 A CA 1.367 53.474 52.037 0.117 0.000 0.631 207 A CB -0.661 18.384 19.000 0.075 0.000 0.822 207 A HN 0.214 nan 8.150 nan 0.000 0.447 208 L N -0.743 120.516 121.223 0.060 0.000 2.046 208 L HA -0.183 4.166 4.340 0.015 0.000 0.208 208 L C 2.587 179.425 176.870 -0.054 0.000 1.077 208 L CA 1.091 55.912 54.840 -0.031 0.000 0.747 208 L CB -0.439 41.595 42.059 -0.043 0.000 0.896 208 L HN 0.404 nan 8.230 nan 0.000 0.432 209 L N -1.704 119.525 121.223 0.011 0.000 2.093 209 L HA -0.264 4.085 4.340 0.015 0.000 0.208 209 L C 2.595 179.486 176.870 0.035 0.000 1.085 209 L CA 1.268 56.111 54.840 0.005 0.000 0.755 209 L CB -0.673 41.407 42.059 0.035 0.000 0.904 209 L HN 0.252 nan 8.230 nan 0.000 0.435 210 Y N 0.919 121.211 120.300 -0.013 0.000 2.128 210 Y HA -0.272 4.287 4.550 0.014 0.000 0.284 210 Y C 2.326 178.208 175.900 -0.031 0.000 1.154 210 Y CA 1.668 59.769 58.100 0.002 0.000 1.149 210 Y CB -0.168 38.337 38.460 0.074 0.000 0.976 210 Y HN -0.015 nan 8.280 nan 0.000 0.505 211 L N -0.462 120.778 121.223 0.028 0.000 2.005 211 L HA -0.218 4.131 4.340 0.015 0.000 0.207 211 L C 2.386 179.135 176.870 -0.201 0.000 1.072 211 L CA 1.290 56.069 54.840 -0.102 0.000 0.744 211 L CB -0.631 41.398 42.059 -0.050 0.000 0.895 211 L HN 0.250 nan 8.230 nan 0.000 0.433 212 L N -0.756 120.329 121.223 -0.230 0.000 2.291 212 L HA -0.106 4.243 4.340 0.015 0.000 0.214 212 L C 1.881 178.664 176.870 -0.145 0.000 1.120 212 L CA 0.932 55.630 54.840 -0.236 0.000 0.799 212 L CB -0.342 41.539 42.059 -0.296 0.000 0.925 212 L HN 0.342 nan 8.230 nan 0.000 0.446 213 E N -0.086 120.030 120.200 -0.140 0.000 2.476 213 E HA 0.113 4.472 4.350 0.015 0.000 0.199 213 E C 0.969 177.479 176.600 -0.149 0.000 1.021 213 E CA 0.359 56.691 56.400 -0.113 0.000 0.907 213 E CB 0.521 30.171 29.700 -0.083 0.000 0.974 213 E HN 0.423 nan 8.360 nan 0.000 0.489 214 G N 2.668 111.336 108.800 -0.221 0.000 2.314 214 G HA2 -0.313 3.655 3.960 0.015 0.000 0.292 214 G HA3 -0.313 3.655 3.960 0.015 0.000 0.292 214 G C 0.152 174.865 174.900 -0.313 0.000 1.059 214 G CA 0.343 45.280 45.100 -0.272 0.000 0.982 214 G HN 0.110 nan 8.290 nan 0.000 0.505 215 M N 0.617 119.961 119.600 -0.426 0.000 2.228 215 M HA 0.356 4.844 4.480 0.015 0.000 0.326 215 M C 1.515 177.611 176.300 -0.341 0.000 1.122 215 M CA 0.247 55.366 55.300 -0.302 0.000 1.161 215 M CB 0.591 33.102 32.600 -0.149 0.000 1.437 215 M HN 0.478 nan 8.290 nan 0.000 0.465 216 T N -1.606 112.861 114.554 -0.144 0.000 2.868 216 T HA 0.232 4.591 4.350 0.015 0.000 0.292 216 T C -2.184 172.496 174.700 -0.033 0.000 1.028 216 T CA -1.595 60.451 62.100 -0.090 0.000 1.059 216 T CB 0.507 69.328 68.868 -0.077 0.000 0.991 216 T HN 0.383 nan 8.240 nan 0.000 0.531 217 P HA -0.049 nan 4.420 nan 0.000 0.219 217 P C 1.636 178.752 177.300 -0.308 0.000 1.146 217 P CA 0.604 63.284 63.100 -0.699 0.000 0.808 217 P CB 0.029 31.031 31.700 -1.164 0.000 0.779 218 E N -0.349 119.762 120.200 -0.149 0.000 2.072 218 E HA -0.233 4.126 4.350 0.015 0.000 0.191 218 E C 2.201 178.794 176.600 -0.013 0.000 0.985 218 E CA 1.221 57.589 56.400 -0.054 0.000 0.801 218 E CB -0.924 28.753 29.700 -0.038 0.000 0.750 218 E HN 0.345 nan 8.360 nan 0.000 0.452 219 Q N -0.950 118.843 119.800 -0.011 0.000 2.096 219 Q HA -0.110 4.239 4.340 0.015 0.000 0.204 219 Q C 2.196 178.228 176.000 0.052 0.000 0.982 219 Q CA 1.914 57.725 55.803 0.015 0.000 0.850 219 Q CB -0.244 28.492 28.738 -0.003 0.000 0.901 219 Q HN 0.455 nan 8.270 nan 0.000 0.422 220 I N -0.340 120.284 120.570 0.090 0.000 2.876 220 I HA -0.097 4.081 4.170 0.015 0.000 0.264 220 I C 1.365 177.557 176.117 0.124 0.000 1.204 220 I CA 0.708 62.093 61.300 0.142 0.000 1.485 220 I CB 0.175 38.333 38.000 0.264 0.000 1.103 220 I HN 0.197 nan 8.210 nan 0.000 0.446 221 L N 0.670 121.954 121.223 0.101 0.000 2.275 221 L HA -0.091 4.258 4.340 0.015 0.000 0.215 221 L C 2.498 179.420 176.870 0.085 0.000 1.119 221 L CA 1.376 56.279 54.840 0.106 0.000 0.790 221 L CB -0.980 41.136 42.059 0.096 0.000 0.919 221 L HN 0.407 nan 8.230 nan 0.000 0.443 222 E N -0.166 120.076 120.200 0.070 0.000 2.479 222 E HA 0.157 4.515 4.350 0.015 0.000 0.193 222 E C 0.729 177.369 176.600 0.067 0.000 1.049 222 E CA 0.151 56.587 56.400 0.060 0.000 0.870 222 E CB -0.082 29.645 29.700 0.046 0.000 0.944 222 E HN 0.184 nan 8.360 nan 0.000 0.492 223 V N 1.578 121.541 119.914 0.081 0.000 2.461 223 V HA 0.542 4.671 4.120 0.015 0.000 0.275 223 V C 0.354 176.502 176.094 0.090 0.000 1.047 223 V CA 0.171 62.524 62.300 0.087 0.000 0.955 223 V CB 0.490 32.371 31.823 0.097 0.000 0.988 223 V HN 0.629 nan 8.190 nan 0.000 0.471 224 N N 3.723 122.472 118.700 0.082 0.000 2.342 224 N HA 0.683 5.432 4.740 0.015 0.000 0.293 224 N C -0.817 174.740 175.510 0.078 0.000 1.026 224 N CA -0.465 52.628 53.050 0.071 0.000 0.857 224 N CB 1.779 40.293 38.487 0.046 0.000 1.256 224 N HN 0.444 nan 8.380 nan 0.000 0.484 225 I N 2.829 123.447 120.570 0.080 0.000 2.321 225 I HA 0.501 4.680 4.170 0.015 0.000 0.291 225 I C -1.888 174.239 176.117 0.017 0.000 0.998 225 I CA -2.234 59.126 61.300 0.100 0.000 1.227 225 I CB 0.680 38.751 38.000 0.119 0.000 1.368 225 I HN 0.697 nan 8.210 nan 0.000 0.466 226 P HA 0.212 nan 4.420 nan 0.000 0.272 226 P C 0.022 177.289 177.300 -0.055 0.000 1.223 226 P CA -0.079 62.960 63.100 -0.102 0.000 0.784 226 P CB 0.385 31.945 31.700 -0.233 0.000 0.923 227 T N -2.317 112.205 114.554 -0.054 0.000 2.913 227 T HA 0.409 4.768 4.350 0.015 0.000 0.297 227 T C 0.800 175.483 174.700 -0.029 0.000 1.029 227 T CA 0.027 62.096 62.100 -0.052 0.000 1.104 227 T CB -0.007 68.833 68.868 -0.046 0.000 0.964 227 T HN 0.660 nan 8.240 nan 0.000 0.532 228 A N 0.856 123.663 122.820 -0.021 0.000 2.704 228 A HA -0.140 4.189 4.320 0.015 0.000 0.299 228 A C 0.646 178.237 177.584 0.012 0.000 1.507 228 A CA 0.397 52.434 52.037 0.001 0.000 0.776 228 A CB -2.187 16.820 19.000 0.012 0.000 1.027 228 A HN 1.544 nan 8.150 nan 0.000 0.475 229 C N 0.578 119.896 119.300 0.030 0.000 2.455 229 C HA 0.622 5.091 4.460 0.015 0.000 0.321 229 C C -2.641 172.444 174.990 0.159 0.000 1.102 229 C CA -2.119 56.942 59.018 0.071 0.000 1.413 229 C CB 0.454 28.197 27.740 0.005 0.000 1.952 229 C HN 0.517 nan 8.230 nan 0.000 0.428 230 P HA 0.180 nan 4.420 nan 0.000 0.267 230 P C -0.842 176.488 177.300 0.049 0.000 1.205 230 P CA 0.016 63.131 63.100 0.025 0.000 0.765 230 P CB 0.447 32.097 31.700 -0.084 0.000 0.828 231 L N 5.821 127.003 121.223 -0.069 0.000 2.298 231 L HA 0.380 4.729 4.340 0.015 0.000 0.284 231 L C -0.999 175.699 176.870 -0.287 0.000 1.013 231 L CA -0.467 54.171 54.840 -0.337 0.000 0.824 231 L CB 1.365 43.164 42.059 -0.433 0.000 1.221 231 L HN 0.029 nan 8.230 nan 0.000 0.418 232 V N 6.773 126.453 119.914 -0.390 0.000 2.383 232 V HA 0.374 4.503 4.120 0.015 0.000 0.275 232 V C 0.128 175.940 176.094 -0.469 0.000 1.036 232 V CA -0.410 61.660 62.300 -0.382 0.000 0.889 232 V CB 1.231 32.749 31.823 -0.508 0.000 0.985 232 V HN 0.598 nan 8.190 nan 0.000 0.459 233 L N 5.310 126.395 121.223 -0.230 0.000 2.296 233 L HA 0.560 4.909 4.340 0.015 0.000 0.286 233 L C 0.171 177.003 176.870 -0.063 0.000 1.023 233 L CA -0.473 54.272 54.840 -0.158 0.000 0.812 233 L CB 1.522 43.528 42.059 -0.087 0.000 1.223 233 L HN 0.592 nan 8.230 nan 0.000 0.421 234 E N 4.266 124.443 120.200 -0.038 0.000 2.249 234 E HA 0.575 4.934 4.350 0.015 0.000 0.280 234 E C -0.987 175.655 176.600 0.069 0.000 1.016 234 E CA -0.467 55.963 56.400 0.050 0.000 0.830 234 E CB 1.910 31.660 29.700 0.083 0.000 1.081 234 E HN 0.411 nan 8.360 nan 0.000 0.395 235 L N 2.169 123.466 121.223 0.122 0.000 2.341 235 L HA 0.385 4.734 4.340 0.015 0.000 0.267 235 L C 0.259 177.233 176.870 0.174 0.000 1.009 235 L CA -1.162 53.774 54.840 0.159 0.000 0.819 235 L CB 1.579 43.771 42.059 0.221 0.000 1.323 235 L HN 0.434 nan 8.230 nan 0.000 0.425 236 D N 0.415 120.919 120.400 0.172 0.000 2.372 236 D HA -0.047 4.602 4.640 0.015 0.000 0.243 236 D C 0.428 176.832 176.300 0.173 0.000 1.297 236 D CA -0.002 54.095 54.000 0.162 0.000 0.958 236 D CB 0.767 41.711 40.800 0.240 0.000 1.114 236 D HN 0.515 nan 8.370 nan 0.000 0.496 237 D N -0.751 119.666 120.400 0.028 0.000 2.218 237 D HA -0.158 4.491 4.640 0.015 0.000 0.204 237 D C 1.282 177.516 176.300 -0.110 0.000 0.976 237 D CA 1.098 55.049 54.000 -0.083 0.000 0.853 237 D CB -0.087 40.511 40.800 -0.337 0.000 0.939 237 D HN 0.407 nan 8.370 nan 0.000 0.481 238 Y N -0.283 120.090 120.300 0.122 0.000 2.466 238 Y HA 0.272 4.831 4.550 0.014 0.000 0.272 238 Y C 1.002 176.967 175.900 0.108 0.000 1.169 238 Y CA -0.064 58.091 58.100 0.093 0.000 1.285 238 Y CB 0.009 38.502 38.460 0.055 0.000 1.078 238 Y HN -0.178 nan 8.280 nan 0.000 0.523 239 L N -0.678 120.698 121.223 0.255 0.000 3.865 239 L HA -0.306 4.043 4.340 0.015 0.000 0.408 239 L C -0.356 176.606 176.870 0.152 0.000 1.209 239 L CA 0.428 55.405 54.840 0.228 0.000 0.940 239 L CB -1.326 40.898 42.059 0.274 0.000 1.971 239 L HN 0.093 nan 8.230 nan 0.000 0.899 240 K N 0.421 120.908 120.400 0.145 0.000 2.123 240 K HA 0.597 4.926 4.320 0.015 0.000 0.259 240 K C 0.135 176.767 176.600 0.053 0.000 0.960 240 K CA -0.745 55.578 56.287 0.060 0.000 0.872 240 K CB 2.213 34.743 32.500 0.050 0.000 1.079 240 K HN -0.119 nan 8.250 nan 0.000 0.440 241 V N 3.174 123.090 119.914 0.003 0.000 2.485 241 V HA -0.068 4.061 4.120 0.015 0.000 0.287 241 V C 1.760 177.866 176.094 0.020 0.000 1.022 241 V CA 0.593 62.895 62.300 0.004 0.000 1.067 241 V CB 0.344 32.148 31.823 -0.031 0.000 0.967 241 V HN 0.967 nan 8.190 nan 0.000 0.479 242 T N 2.354 116.931 114.554 0.038 0.000 2.901 242 T HA 0.127 4.486 4.350 0.015 0.000 0.252 242 T C 0.479 175.203 174.700 0.041 0.000 1.035 242 T CA 0.393 62.519 62.100 0.043 0.000 1.142 242 T CB 0.159 69.060 68.868 0.054 0.000 0.869 242 T HN 0.700 nan 8.240 nan 0.000 0.442 243 K N 0.781 121.210 120.400 0.047 0.000 2.556 243 K HA 0.596 4.925 4.320 0.015 0.000 0.274 243 K C -2.008 174.606 176.600 0.023 0.000 0.966 243 K CA -1.190 55.135 56.287 0.063 0.000 0.865 243 K CB 1.998 34.569 32.500 0.117 0.000 1.444 243 K HN 0.346 nan 8.250 nan 0.000 0.433 244 K N 0.452 120.865 120.400 0.021 0.000 2.502 244 K HA 0.547 4.876 4.320 0.015 0.000 0.257 244 K C -1.664 174.922 176.600 -0.022 0.000 0.938 244 K CA -0.934 55.277 56.287 -0.126 0.000 0.819 244 K CB 1.555 33.959 32.500 -0.160 0.000 1.333 244 K HN 0.697 nan 8.250 nan 0.000 0.434 245 Y N -1.414 118.818 120.300 -0.114 0.000 2.558 245 Y HA 0.458 5.017 4.550 0.015 0.000 0.333 245 Y C -1.602 174.201 175.900 -0.161 0.000 1.125 245 Y CA -1.520 56.533 58.100 -0.077 0.000 1.039 245 Y CB 0.593 39.067 38.460 0.024 0.000 1.331 245 Y HN 0.521 nan 8.280 nan 0.000 0.456 246 Y N 2.021 122.444 120.300 0.205 0.000 2.316 246 Y HA 0.377 4.934 4.550 0.012 0.000 0.324 246 Y C 1.257 177.275 175.900 0.196 0.000 1.267 246 Y CA -0.636 57.542 58.100 0.130 0.000 1.311 246 Y CB 1.157 39.663 38.460 0.076 0.000 1.267 246 Y HN 0.695 nan 8.280 nan 0.000 0.516 247 L N 2.075 123.473 121.223 0.291 0.000 2.270 247 L HA 0.010 4.359 4.340 0.015 0.000 0.210 247 L C 1.662 178.629 176.870 0.161 0.000 1.104 247 L CA 0.285 55.252 54.840 0.211 0.000 0.804 247 L CB -0.586 41.540 42.059 0.112 0.000 0.937 247 L HN 0.769 nan 8.230 nan 0.000 0.450 251 E N 0.000 120.203 120.200 0.005 0.000 2.725 251 E HA 0.000 4.359 4.350 0.015 0.000 0.291 251 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 251 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440