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 3eb2_1_C DATA FIRST_RESID 4 DATA SEQUENCE DFHGVFPYLV SPVDAEGRVR ADVMGRLCDD LIQAGVHGLT PLGSTGEFAY DATA SEQUENCE LGTAQREAVV RATIEAAQRR VPVVAGVAST SVADAVAQAK LYEKLGADGI DATA SEQUENCE LAILEAYFPL KDAQIESYFR AIADAVEIPV VIYTNPQFQR SDLTLDVIAR DATA SEQUENCE LAEHPRIRYI KDASTNTGRL LSIINRCGDA LQVFSASAHI PAAVMLIGGV DATA SEQUENCE GWMAGPACIA PRQSVALYEL CKAQRWDEAL MLQRKLWRVN EAFAKFNLAA DATA SEQUENCE CIKAGLALQG YDVGDPIPPQ AALTAEERKA VEKVLAEI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.536 176.300 0.394 0.000 2.045 4 D CA 0.000 54.078 54.000 0.131 0.000 0.868 4 D CB 0.000 40.888 40.800 0.147 0.000 0.688 5 F N 3.382 123.585 119.950 0.422 0.000 2.608 5 F HA 0.295 4.822 4.527 0.000 0.000 0.380 5 F C 1.337 177.467 175.800 0.548 0.000 1.083 5 F CA 0.420 58.628 58.000 0.348 0.000 1.266 5 F CB 0.025 38.861 39.000 -0.272 0.000 1.076 5 F HN 0.311 nan 8.300 nan 0.000 0.574 6 H N -0.075 119.366 119.070 0.618 0.000 2.932 6 H HA 0.579 5.135 4.556 0.000 0.000 0.307 6 H C 0.243 175.560 175.328 -0.018 0.000 1.391 6 H CA -1.026 55.139 56.048 0.195 0.000 1.130 6 H CB 0.855 30.663 29.762 0.077 0.000 1.836 6 H HN 0.935 nan 8.280 nan 0.000 0.522 7 G N -0.392 107.926 108.800 -0.803 0.000 2.562 7 G HA2 -0.206 3.754 3.960 0.000 0.000 0.250 7 G HA3 -0.206 3.754 3.960 0.000 0.000 0.250 7 G C -0.887 173.472 174.900 -0.902 0.000 1.269 7 G CA -0.032 43.944 45.100 -1.874 0.000 0.919 7 G HN 0.817 nan 8.290 nan 0.000 0.574 8 V N 0.718 120.268 119.914 -0.605 0.000 2.385 8 V HA 0.544 4.664 4.120 0.000 0.000 0.269 8 V C -0.094 175.918 176.094 -0.136 0.000 1.043 8 V CA 0.106 62.139 62.300 -0.445 0.000 0.906 8 V CB 0.767 32.385 31.823 -0.341 0.000 0.995 8 V HN 0.513 nan 8.190 nan 0.000 0.467 9 F N 6.328 126.079 119.950 -0.332 0.000 2.311 9 F HA 0.417 4.944 4.527 0.000 0.000 0.371 9 F C -2.164 173.492 175.800 -0.240 0.000 1.083 9 F CA -2.412 55.407 58.000 -0.302 0.000 1.113 9 F CB 1.797 40.535 39.000 -0.438 0.000 1.349 9 F HN 0.359 nan 8.300 nan 0.000 0.470 10 P HA -0.087 nan 4.420 nan 0.000 0.267 10 P C -0.896 176.444 177.300 0.067 0.000 1.205 10 P CA 0.066 63.171 63.100 0.009 0.000 0.765 10 P CB 0.284 31.971 31.700 -0.022 0.000 0.828 11 Y N 3.671 124.002 120.300 0.051 0.000 2.613 11 Y HA 0.135 4.685 4.550 0.000 0.000 0.354 11 Y C 0.723 176.620 175.900 -0.005 0.000 1.063 11 Y CA -0.366 57.752 58.100 0.029 0.000 1.384 11 Y CB -0.821 37.675 38.460 0.060 0.000 1.199 11 Y HN 0.204 nan 8.280 nan 0.000 0.517 12 L N 4.646 125.948 121.223 0.132 0.000 2.490 12 L HA 0.084 4.425 4.340 0.000 0.000 0.274 12 L C 0.455 177.324 176.870 -0.000 0.000 1.201 12 L CA -0.376 54.477 54.840 0.022 0.000 0.869 12 L CB 0.128 42.173 42.059 -0.024 0.000 1.123 12 L HN 0.323 nan 8.230 nan 0.000 0.484 13 V N 0.362 120.256 119.914 -0.033 0.000 2.953 13 V HA 0.322 4.442 4.120 0.000 0.000 0.304 13 V C 0.407 176.470 176.094 -0.052 0.000 1.073 13 V CA -0.639 61.632 62.300 -0.048 0.000 1.064 13 V CB 1.441 33.226 31.823 -0.064 0.000 1.047 13 V HN 0.722 nan 8.190 nan 0.000 0.478 14 S N 4.749 120.421 115.700 -0.048 0.000 2.461 14 S HA 0.451 4.921 4.470 0.000 0.000 0.322 14 S C -2.402 172.173 174.600 -0.042 0.000 1.063 14 S CA -0.787 57.390 58.200 -0.039 0.000 1.120 14 S CB 0.893 64.079 63.200 -0.023 0.000 0.968 14 S HN 0.880 nan 8.310 nan 0.000 0.467 15 P HA 0.304 nan 4.420 nan 0.000 0.282 15 P C -0.576 176.709 177.300 -0.025 0.000 1.274 15 P CA -0.286 62.794 63.100 -0.033 0.000 0.770 15 P CB 0.995 32.679 31.700 -0.027 0.000 0.867 16 V N 0.667 120.564 119.914 -0.027 0.000 3.159 16 V HA 0.592 4.712 4.120 0.000 0.000 0.308 16 V C -0.534 175.545 176.094 -0.024 0.000 1.190 16 V CA -1.254 61.033 62.300 -0.022 0.000 1.037 16 V CB 1.957 33.767 31.823 -0.022 0.000 1.060 16 V HN 0.482 nan 8.190 nan 0.000 0.437 17 D N 1.909 122.297 120.400 -0.019 0.000 2.451 17 D HA 0.616 5.256 4.640 0.000 0.000 0.259 17 D C 1.246 177.531 176.300 -0.024 0.000 1.201 17 D CA 0.004 53.992 54.000 -0.020 0.000 1.028 17 D CB 1.037 41.828 40.800 -0.014 0.000 1.095 17 D HN 0.887 nan 8.370 nan 0.000 0.539 18 A N -0.715 122.090 122.820 -0.025 0.000 2.131 18 A HA -0.185 4.136 4.320 0.000 0.000 0.220 18 A C 1.482 179.053 177.584 -0.022 0.000 1.158 18 A CA 1.225 53.246 52.037 -0.027 0.000 0.665 18 A CB -0.753 18.231 19.000 -0.025 0.000 0.795 18 A HN 0.646 nan 8.150 nan 0.000 0.460 19 E N -1.655 118.535 120.200 -0.017 0.000 2.451 19 E HA 0.328 4.679 4.350 0.000 0.000 0.194 19 E C 1.027 177.621 176.600 -0.009 0.000 1.027 19 E CA 0.177 56.570 56.400 -0.012 0.000 0.914 19 E CB 0.016 29.711 29.700 -0.009 0.000 1.054 19 E HN 0.669 nan 8.360 nan 0.000 0.461 20 G N 2.230 111.023 108.800 -0.011 0.000 2.179 20 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 20 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 20 G C 0.274 175.172 174.900 -0.003 0.000 0.977 20 G CA -0.149 44.948 45.100 -0.006 0.000 0.641 20 G HN 0.200 nan 8.290 nan 0.000 0.533 21 R N 0.290 120.787 120.500 -0.004 0.000 2.347 21 R HA 0.418 4.758 4.340 0.000 0.000 0.304 21 R C 0.552 176.849 176.300 -0.004 0.000 1.072 21 R CA -0.442 55.657 56.100 -0.002 0.000 0.980 21 R CB 1.321 31.619 30.300 -0.002 0.000 0.986 21 R HN 0.096 nan 8.270 nan 0.000 0.448 22 V N 4.665 124.578 119.914 -0.001 0.000 2.655 22 V HA 0.012 4.133 4.120 0.000 0.000 0.300 22 V C 0.947 177.038 176.094 -0.005 0.000 1.044 22 V CA 0.287 62.584 62.300 -0.004 0.000 1.095 22 V CB 0.626 32.448 31.823 -0.002 0.000 0.952 22 V HN 0.660 nan 8.190 nan 0.000 0.485 23 R N 3.968 124.464 120.500 -0.007 0.000 2.593 23 R HA 0.384 4.724 4.340 0.000 0.000 0.282 23 R C 1.292 177.589 176.300 -0.005 0.000 1.300 23 R CA 0.179 56.277 56.100 -0.004 0.000 1.221 23 R CB 0.521 30.819 30.300 -0.002 0.000 1.157 23 R HN 0.905 nan 8.270 nan 0.000 0.555 24 A N 2.941 125.759 122.820 -0.004 0.000 1.892 24 A HA -0.267 4.053 4.320 0.000 0.000 0.218 24 A C 1.741 179.323 177.584 -0.003 0.000 1.188 24 A CA 1.976 54.009 52.037 -0.006 0.000 0.631 24 A CB -0.218 18.780 19.000 -0.003 0.000 0.822 24 A HN 0.762 nan 8.150 nan 0.000 0.447 25 D N 0.276 120.678 120.400 0.003 0.000 2.116 25 D HA -0.155 4.485 4.640 0.000 0.000 0.193 25 D C 1.877 178.188 176.300 0.019 0.000 0.998 25 D CA 1.874 55.880 54.000 0.009 0.000 0.836 25 D CB -1.118 39.689 40.800 0.011 0.000 0.951 25 D HN 0.278 nan 8.370 nan 0.000 0.449 26 V N 0.825 120.752 119.914 0.021 0.000 2.295 26 V HA -0.258 3.862 4.120 0.000 0.000 0.246 26 V C 2.734 178.834 176.094 0.010 0.000 1.049 26 V CA 1.946 64.270 62.300 0.040 0.000 1.024 26 V CB -0.662 31.182 31.823 0.035 0.000 0.648 26 V HN 0.131 nan 8.190 nan 0.000 0.447 27 M N 1.595 121.184 119.600 -0.018 0.000 2.108 27 M HA -0.075 4.405 4.480 0.000 0.000 0.261 27 M C 1.941 178.213 176.300 -0.047 0.000 1.066 27 M CA 2.220 57.491 55.300 -0.048 0.000 1.107 27 M CB -1.234 31.341 32.600 -0.043 0.000 1.356 27 M HN 0.282 nan 8.290 nan 0.000 0.406 28 G N -0.692 108.095 108.800 -0.022 0.000 2.418 28 G HA2 -0.264 3.697 3.960 0.000 0.000 0.217 28 G HA3 -0.264 3.697 3.960 0.000 0.000 0.217 28 G C 1.757 176.653 174.900 -0.006 0.000 1.158 28 G CA 1.018 46.107 45.100 -0.018 0.000 0.771 28 G HN 0.525 nan 8.290 nan 0.000 0.545 29 R N -0.530 119.986 120.500 0.026 0.000 2.115 29 R HA 0.043 4.383 4.340 0.000 0.000 0.230 29 R C 2.393 178.739 176.300 0.076 0.000 1.111 29 R CA 1.036 57.183 56.100 0.078 0.000 0.976 29 R CB -0.297 30.087 30.300 0.141 0.000 0.870 29 R HN 0.361 nan 8.270 nan 0.000 0.445 30 L N 0.086 121.278 121.223 -0.052 0.000 2.044 30 L HA -0.130 4.210 4.340 0.000 0.000 0.205 30 L C 2.014 178.781 176.870 -0.170 0.000 1.075 30 L CA 1.640 56.308 54.840 -0.286 0.000 0.747 30 L CB -0.667 41.130 42.059 -0.437 0.000 0.903 30 L HN 0.235 nan 8.230 nan 0.000 0.435 31 C N -0.116 119.113 119.300 -0.117 0.000 2.429 31 C HA -0.164 4.296 4.460 0.000 0.000 0.277 31 C C 2.490 177.434 174.990 -0.077 0.000 1.262 31 C CA 1.013 59.970 59.018 -0.101 0.000 1.733 31 C CB -1.087 26.602 27.740 -0.086 0.000 2.010 31 C HN 0.712 nan 8.230 nan 0.000 0.483 32 D N 0.935 121.308 120.400 -0.045 0.000 2.092 32 D HA -0.157 4.483 4.640 0.000 0.000 0.193 32 D C 1.580 177.868 176.300 -0.019 0.000 0.994 32 D CA 1.690 55.674 54.000 -0.027 0.000 0.828 32 D CB -0.265 40.534 40.800 -0.002 0.000 0.963 32 D HN 0.393 nan 8.370 nan 0.000 0.450 33 D N -0.364 120.041 120.400 0.009 0.000 2.178 33 D HA -0.101 4.539 4.640 0.000 0.000 0.201 33 D C 2.270 178.564 176.300 -0.010 0.000 0.980 33 D CA 0.405 54.425 54.000 0.032 0.000 0.842 33 D CB -0.180 40.699 40.800 0.131 0.000 0.948 33 D HN 0.354 nan 8.370 nan 0.000 0.472 34 L N 0.380 121.572 121.223 -0.053 0.000 2.005 34 L HA -0.111 4.230 4.340 0.000 0.000 0.207 34 L C 2.571 179.378 176.870 -0.104 0.000 1.072 34 L CA 0.800 55.591 54.840 -0.082 0.000 0.744 34 L CB -0.395 41.596 42.059 -0.115 0.000 0.895 34 L HN -0.006 nan 8.230 nan 0.000 0.433 35 I N -0.237 120.266 120.570 -0.111 0.000 2.208 35 I HA -0.362 3.809 4.170 0.000 0.000 0.245 35 I C 2.752 178.809 176.117 -0.101 0.000 1.097 35 I CA 1.524 62.748 61.300 -0.126 0.000 1.363 35 I CB -0.354 37.583 38.000 -0.105 0.000 1.051 35 I HN 0.418 nan 8.210 nan 0.000 0.413 36 Q N 1.134 120.895 119.800 -0.064 0.000 2.170 36 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 36 Q C 2.173 178.146 176.000 -0.046 0.000 0.976 36 Q CA 1.655 57.431 55.803 -0.044 0.000 0.858 36 Q CB -0.066 28.661 28.738 -0.019 0.000 0.907 36 Q HN 0.553 nan 8.270 nan 0.000 0.433 37 A N -0.433 122.357 122.820 -0.049 0.000 2.168 37 A HA 0.162 4.482 4.320 0.000 0.000 0.215 37 A C 1.588 179.126 177.584 -0.077 0.000 1.152 37 A CA 1.141 53.153 52.037 -0.041 0.000 0.716 37 A CB -0.390 18.596 19.000 -0.024 0.000 0.794 37 A HN 0.679 nan 8.150 nan 0.000 0.465 38 G N -1.508 107.213 108.800 -0.132 0.000 2.184 38 G HA2 -0.105 3.855 3.960 0.000 0.000 0.206 38 G HA3 -0.105 3.855 3.960 0.000 0.000 0.206 38 G C 0.442 175.095 174.900 -0.411 0.000 0.995 38 G CA 0.307 45.278 45.100 -0.215 0.000 0.651 38 G HN 1.697 nan 8.290 nan 0.000 0.511 39 V N -1.201 118.508 119.914 -0.341 0.000 2.928 39 V HA 0.416 4.536 4.120 0.000 0.000 0.307 39 V C 1.359 177.099 176.094 -0.591 0.000 1.105 39 V CA 1.287 63.332 62.300 -0.425 0.000 1.223 39 V CB 0.414 32.066 31.823 -0.285 0.000 0.930 39 V HN 0.358 nan 8.190 nan 0.000 0.499 40 H N 2.572 121.364 119.070 -0.464 0.000 2.539 40 H HA 0.613 5.169 4.556 0.000 0.000 0.269 40 H C 0.879 175.688 175.328 -0.865 0.000 0.980 40 H CA 0.655 56.370 56.048 -0.554 0.000 1.152 40 H CB 0.167 29.542 29.762 -0.644 0.000 1.407 40 H HN 1.160 nan 8.280 nan 0.000 0.564 41 G N -0.521 107.635 108.800 -1.074 0.000 2.466 41 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 41 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 41 G C -2.003 172.289 174.900 -1.013 0.000 1.460 41 G CA -0.978 43.189 45.100 -1.554 0.000 0.791 41 G HN 0.071 nan 8.290 nan 0.000 0.505 42 L N 0.308 121.160 121.223 -0.618 0.000 2.408 42 L HA 0.664 5.004 4.340 0.000 0.000 0.268 42 L C -0.489 176.320 176.870 -0.101 0.000 0.986 42 L CA -0.787 53.890 54.840 -0.271 0.000 0.820 42 L CB 2.793 44.731 42.059 -0.202 0.000 1.303 42 L HN 0.513 nan 8.230 nan 0.000 0.411 43 T N 3.079 117.628 114.554 -0.010 0.000 3.064 43 T HA 0.342 4.692 4.350 0.000 0.000 0.367 43 T C -2.595 172.145 174.700 0.067 0.000 1.202 43 T CA -1.101 61.024 62.100 0.041 0.000 1.133 43 T CB 1.145 70.066 68.868 0.088 0.000 1.074 43 T HN 0.299 nan 8.240 nan 0.000 0.519 44 P HA 0.385 nan 4.420 nan 0.000 0.279 44 P C 0.375 177.628 177.300 -0.078 0.000 1.252 44 P CA -0.444 62.623 63.100 -0.055 0.000 0.811 44 P CB 1.019 32.654 31.700 -0.109 0.000 1.035 45 L N -1.850 119.337 121.223 -0.059 0.000 3.865 45 L HA -0.200 4.140 4.340 0.000 0.000 0.408 45 L C 0.910 177.759 176.870 -0.035 0.000 1.209 45 L CA 0.447 55.269 54.840 -0.029 0.000 0.940 45 L CB -2.136 39.854 42.059 -0.114 0.000 1.971 45 L HN 0.629 nan 8.230 nan 0.000 0.899 46 G N -0.467 108.272 108.800 -0.102 0.000 2.537 46 G HA2 0.439 4.400 3.960 0.000 0.000 0.297 46 G HA3 0.439 4.400 3.960 0.000 0.000 0.297 46 G C 1.045 175.817 174.900 -0.213 0.000 1.310 46 G CA 0.241 45.100 45.100 -0.402 0.000 1.027 46 G HN 0.324 nan 8.290 nan 0.000 0.505 47 S N -0.923 114.544 115.700 -0.389 0.000 2.365 47 S HA -0.213 4.258 4.470 0.000 0.000 0.225 47 S C 2.074 176.525 174.600 -0.248 0.000 1.039 47 S CA 2.362 60.444 58.200 -0.198 0.000 1.033 47 S CB -1.053 62.022 63.200 -0.209 0.000 0.887 47 S HN 0.494 nan 8.310 nan 0.000 0.447 48 T N 1.481 115.850 114.554 -0.308 0.000 2.929 48 T HA 0.084 4.434 4.350 0.000 0.000 0.271 48 T C 1.625 176.261 174.700 -0.107 0.000 1.085 48 T CA 1.165 63.177 62.100 -0.146 0.000 1.125 48 T CB -0.728 68.118 68.868 -0.037 0.000 0.874 48 T HN 0.675 nan 8.240 nan 0.000 0.494 49 G N 0.717 109.450 108.800 -0.111 0.000 3.181 49 G HA2 0.151 4.111 3.960 0.000 0.000 0.219 49 G HA3 0.151 4.111 3.960 0.000 0.000 0.219 49 G C 0.126 175.011 174.900 -0.024 0.000 1.182 49 G CA -0.347 44.724 45.100 -0.048 0.000 0.791 49 G HN 0.568 nan 8.290 nan 0.000 0.537 50 E N -0.855 119.308 120.200 -0.062 0.000 2.328 50 E HA -0.335 4.015 4.350 0.000 0.000 0.233 50 E C 1.094 177.666 176.600 -0.045 0.000 1.219 50 E CA 0.362 56.759 56.400 -0.006 0.000 0.717 50 E CB -1.810 27.925 29.700 0.057 0.000 1.210 50 E HN 0.767 nan 8.360 nan 0.000 0.381 51 F N -1.496 118.434 119.950 -0.034 0.000 2.202 51 F HA -0.064 4.463 4.527 0.000 0.000 0.301 51 F C 2.229 177.987 175.800 -0.071 0.000 1.082 51 F CA 1.009 58.975 58.000 -0.056 0.000 1.313 51 F CB -0.599 38.341 39.000 -0.101 0.000 1.024 51 F HN 0.111 nan 8.300 nan 0.000 0.495 52 A N -0.552 121.695 122.820 -0.955 0.000 2.125 52 A HA -0.088 4.232 4.320 0.000 0.000 0.219 52 A C 1.327 178.553 177.584 -0.597 0.000 1.156 52 A CA 1.141 52.722 52.037 -0.759 0.000 0.671 52 A CB -1.334 17.008 19.000 -1.097 0.000 0.794 52 A HN 0.624 nan 8.150 nan 0.000 0.459 53 Y N -1.165 119.030 120.300 -0.175 0.000 2.467 53 Y HA 0.453 5.003 4.550 0.000 0.000 0.250 53 Y C 0.175 176.045 175.900 -0.049 0.000 1.155 53 Y CA -0.383 57.658 58.100 -0.097 0.000 1.249 53 Y CB 0.163 38.556 38.460 -0.110 0.000 1.146 53 Y HN 0.039 nan 8.280 nan 0.000 0.524 54 L N 0.031 121.303 121.223 0.081 0.000 2.317 54 L HA 0.638 4.978 4.340 0.000 0.000 0.281 54 L C 0.894 177.805 176.870 0.067 0.000 1.024 54 L CA -0.899 53.987 54.840 0.076 0.000 0.810 54 L CB 1.439 43.547 42.059 0.080 0.000 1.240 54 L HN 0.143 nan 8.230 nan 0.000 0.427 55 G N 0.719 109.551 108.800 0.054 0.000 2.621 55 G HA2 0.248 4.208 3.960 0.000 0.000 0.271 55 G HA3 0.248 4.208 3.960 0.000 0.000 0.271 55 G C 0.776 175.712 174.900 0.060 0.000 1.236 55 G CA -0.169 44.959 45.100 0.047 0.000 0.958 55 G HN 0.654 nan 8.290 nan 0.000 0.512 56 T N 0.872 115.456 114.554 0.050 0.000 2.684 56 T HA -0.163 4.187 4.350 0.000 0.000 0.267 56 T C 2.795 177.533 174.700 0.064 0.000 1.036 56 T CA 2.056 64.190 62.100 0.057 0.000 1.148 56 T CB -0.444 68.441 68.868 0.028 0.000 0.863 56 T HN 0.622 nan 8.240 nan 0.000 0.436 57 A N 1.394 124.241 122.820 0.045 0.000 1.877 57 A HA -0.180 4.140 4.320 0.000 0.000 0.216 57 A C 2.321 179.935 177.584 0.050 0.000 1.186 57 A CA 1.674 53.737 52.037 0.042 0.000 0.620 57 A CB -0.735 18.282 19.000 0.028 0.000 0.822 57 A HN 0.573 nan 8.150 nan 0.000 0.443 58 Q N -0.667 119.161 119.800 0.046 0.000 2.084 58 Q HA -0.179 4.162 4.340 0.000 0.000 0.202 58 Q C 2.368 178.398 176.000 0.051 0.000 0.978 58 Q CA 1.606 57.433 55.803 0.041 0.000 0.844 58 Q CB -0.213 28.548 28.738 0.038 0.000 0.898 58 Q HN 0.615 nan 8.270 nan 0.000 0.426 59 R N 0.606 121.153 120.500 0.078 0.000 2.091 59 R HA -0.187 4.153 4.340 0.000 0.000 0.238 59 R C 2.278 178.643 176.300 0.108 0.000 1.136 59 R CA 1.540 57.697 56.100 0.094 0.000 0.959 59 R CB -0.256 30.146 30.300 0.171 0.000 0.856 59 R HN 0.380 nan 8.270 nan 0.000 0.437 60 E N 0.816 121.113 120.200 0.162 0.000 2.077 60 E HA -0.194 4.157 4.350 0.000 0.000 0.193 60 E C 1.941 178.592 176.600 0.085 0.000 0.989 60 E CA 1.184 57.693 56.400 0.181 0.000 0.800 60 E CB -0.035 29.746 29.700 0.134 0.000 0.746 60 E HN 0.358 nan 8.360 nan 0.000 0.452 61 A N 0.647 123.499 122.820 0.053 0.000 1.877 61 A HA -0.140 4.181 4.320 0.000 0.000 0.216 61 A C 2.425 180.012 177.584 0.005 0.000 1.186 61 A CA 1.564 53.616 52.037 0.026 0.000 0.620 61 A CB -0.752 18.260 19.000 0.020 0.000 0.822 61 A HN 0.229 nan 8.150 nan 0.000 0.443 62 V N -0.314 119.597 119.914 -0.005 0.000 2.261 62 V HA -0.252 3.868 4.120 0.000 0.000 0.246 62 V C 2.587 178.643 176.094 -0.063 0.000 1.047 62 V CA 2.086 64.365 62.300 -0.035 0.000 1.015 62 V CB -0.955 30.843 31.823 -0.042 0.000 0.642 62 V HN 0.372 nan 8.190 nan 0.000 0.446 63 V N 0.006 119.863 119.914 -0.095 0.000 2.287 63 V HA -0.301 3.819 4.120 0.000 0.000 0.248 63 V C 2.575 178.638 176.094 -0.052 0.000 1.053 63 V CA 2.531 64.747 62.300 -0.140 0.000 1.027 63 V CB -0.830 30.841 31.823 -0.253 0.000 0.646 63 V HN 0.490 nan 8.190 nan 0.000 0.447 64 R N 0.169 120.668 120.500 -0.003 0.000 2.081 64 R HA -0.170 4.170 4.340 0.000 0.000 0.235 64 R C 2.285 178.581 176.300 -0.006 0.000 1.131 64 R CA 1.719 57.826 56.100 0.011 0.000 0.960 64 R CB -0.456 29.860 30.300 0.027 0.000 0.856 64 R HN 0.495 nan 8.270 nan 0.000 0.436 65 A N -0.290 122.522 122.820 -0.014 0.000 1.972 65 A HA -0.107 4.213 4.320 0.000 0.000 0.219 65 A C 2.058 179.624 177.584 -0.031 0.000 1.169 65 A CA 1.887 53.913 52.037 -0.019 0.000 0.635 65 A CB -0.519 18.469 19.000 -0.020 0.000 0.810 65 A HN 0.447 nan 8.150 nan 0.000 0.446 66 T N 0.008 114.535 114.554 -0.045 0.000 2.851 66 T HA 0.036 4.386 4.350 0.000 0.000 0.262 66 T C 1.803 176.473 174.700 -0.051 0.000 1.043 66 T CA 1.226 63.291 62.100 -0.058 0.000 1.140 66 T CB -0.295 68.527 68.868 -0.077 0.000 0.872 66 T HN 0.417 nan 8.240 nan 0.000 0.446 67 I N 1.177 121.724 120.570 -0.039 0.000 2.202 67 I HA -0.125 4.045 4.170 0.000 0.000 0.242 67 I C 2.684 178.790 176.117 -0.018 0.000 1.091 67 I CA 1.074 62.359 61.300 -0.025 0.000 1.368 67 I CB -0.322 37.674 38.000 -0.007 0.000 1.058 67 I HN 0.139 nan 8.210 nan 0.000 0.410 68 E N 1.066 121.258 120.200 -0.013 0.000 2.110 68 E HA -0.195 4.155 4.350 0.000 0.000 0.193 68 E C 2.286 178.877 176.600 -0.015 0.000 0.988 68 E CA 1.475 57.869 56.400 -0.009 0.000 0.804 68 E CB -0.286 29.410 29.700 -0.005 0.000 0.745 68 E HN 0.519 nan 8.360 nan 0.000 0.458 69 A N 1.393 124.198 122.820 -0.023 0.000 1.897 69 A HA 0.037 4.357 4.320 0.000 0.000 0.215 69 A C 2.416 179.979 177.584 -0.035 0.000 1.181 69 A CA 1.663 53.683 52.037 -0.028 0.000 0.620 69 A CB -0.483 18.496 19.000 -0.035 0.000 0.821 69 A HN 0.252 nan 8.150 nan 0.000 0.443 70 A N -1.917 120.877 122.820 -0.044 0.000 1.972 70 A HA -0.079 4.241 4.320 0.000 0.000 0.219 70 A C 1.153 178.715 177.584 -0.037 0.000 1.169 70 A CA 1.495 53.501 52.037 -0.053 0.000 0.635 70 A CB -0.358 18.604 19.000 -0.064 0.000 0.810 70 A HN 0.496 nan 8.150 nan 0.000 0.446 71 Q N -1.578 118.208 119.800 -0.023 0.000 2.435 71 Q HA -0.251 4.089 4.340 0.000 0.000 0.286 71 Q C -0.169 175.824 176.000 -0.011 0.000 1.229 71 Q CA 1.038 56.833 55.803 -0.013 0.000 0.884 71 Q CB -1.329 27.401 28.738 -0.013 0.000 1.245 71 Q HN 0.782 nan 8.270 nan 0.000 0.488 72 R N -2.461 118.033 120.500 -0.010 0.000 3.953 72 R HA -0.248 4.092 4.340 0.000 0.000 0.340 72 R C 1.147 177.443 176.300 -0.007 0.000 1.195 72 R CA 1.680 57.780 56.100 -0.000 0.000 0.929 72 R CB -1.883 28.424 30.300 0.012 0.000 1.402 72 R HN 0.571 nan 8.270 nan 0.000 0.540 73 R N 0.365 120.849 120.500 -0.026 0.000 2.092 73 R HA -0.016 4.324 4.340 0.000 0.000 0.231 73 R C 1.256 177.527 176.300 -0.047 0.000 1.119 73 R CA 1.723 57.803 56.100 -0.034 0.000 0.970 73 R CB 0.208 30.479 30.300 -0.048 0.000 0.864 73 R HN 0.245 nan 8.270 nan 0.000 0.440 74 V N -2.534 117.336 119.914 -0.073 0.000 3.049 74 V HA 0.499 4.619 4.120 0.000 0.000 0.309 74 V C -2.754 173.288 176.094 -0.087 0.000 1.148 74 V CA -2.879 59.356 62.300 -0.109 0.000 0.990 74 V CB 2.368 34.054 31.823 -0.228 0.000 1.039 74 V HN -0.097 nan 8.190 nan 0.000 0.430 75 P HA 0.263 nan 4.420 nan 0.000 0.271 75 P C -0.663 176.582 177.300 -0.092 0.000 1.216 75 P CA 0.058 63.186 63.100 0.046 0.000 0.771 75 P CB 1.465 33.368 31.700 0.339 0.000 0.864 76 V N 4.574 124.457 119.914 -0.051 0.000 2.328 76 V HA 0.139 4.259 4.120 0.000 0.000 0.278 76 V C 0.412 176.444 176.094 -0.105 0.000 1.021 76 V CA -0.639 61.605 62.300 -0.094 0.000 0.838 76 V CB 1.692 33.472 31.823 -0.071 0.000 0.999 76 V HN 0.277 nan 8.190 nan 0.000 0.447 77 V N 5.057 124.876 119.914 -0.159 0.000 2.333 77 V HA 0.608 4.728 4.120 0.000 0.000 0.274 77 V C 0.637 176.638 176.094 -0.154 0.000 1.028 77 V CA -0.442 61.724 62.300 -0.224 0.000 0.851 77 V CB 1.380 32.938 31.823 -0.442 0.000 1.000 77 V HN 0.925 nan 8.190 nan 0.000 0.456 78 A N 4.214 126.951 122.820 -0.137 0.000 2.289 78 A HA 0.702 5.022 4.320 0.000 0.000 0.298 78 A C 0.771 178.251 177.584 -0.172 0.000 1.208 78 A CA -0.025 51.885 52.037 -0.212 0.000 0.845 78 A CB 0.610 19.394 19.000 -0.360 0.000 1.125 78 A HN 0.985 nan 8.150 nan 0.000 0.517 79 G N 0.844 109.525 108.800 -0.199 0.000 2.343 79 G HA2 0.459 4.419 3.960 0.000 0.000 0.254 79 G HA3 0.459 4.419 3.960 0.000 0.000 0.254 79 G C -0.485 174.326 174.900 -0.149 0.000 1.277 79 G CA -0.065 44.919 45.100 -0.193 0.000 0.909 79 G HN 0.759 nan 8.290 nan 0.000 0.502 80 V N 2.483 122.350 119.914 -0.078 0.000 2.304 80 V HA 0.610 4.730 4.120 0.000 0.000 0.278 80 V C 0.355 176.397 176.094 -0.086 0.000 1.018 80 V CA -0.635 61.684 62.300 0.032 0.000 0.814 80 V CB 0.912 32.793 31.823 0.096 0.000 1.021 80 V HN 1.051 nan 8.190 nan 0.000 0.440 81 A N 3.888 126.608 122.820 -0.167 0.000 2.331 81 A HA 0.939 5.260 4.320 0.000 0.000 0.320 81 A C -0.248 177.335 177.584 -0.001 0.000 1.138 81 A CA -0.399 51.515 52.037 -0.205 0.000 0.790 81 A CB 1.812 20.405 19.000 -0.679 0.000 1.206 81 A HN 0.752 nan 8.150 nan 0.000 0.470 82 S N -0.174 115.562 115.700 0.059 0.000 2.587 82 S HA 0.572 5.043 4.470 0.000 0.000 0.269 82 S C 0.699 175.274 174.600 -0.042 0.000 1.154 82 S CA 0.345 58.582 58.200 0.063 0.000 0.824 82 S CB 1.062 64.337 63.200 0.125 0.000 1.118 82 S HN 1.399 nan 8.310 nan 0.000 0.462 83 T N -0.636 113.892 114.554 -0.044 0.000 3.014 83 T HA 0.325 4.676 4.350 0.000 0.000 0.250 83 T C 0.672 175.321 174.700 -0.085 0.000 1.060 83 T CA 0.665 62.700 62.100 -0.107 0.000 1.040 83 T CB -0.261 68.576 68.868 -0.052 0.000 0.971 83 T HN 0.858 nan 8.240 nan 0.000 0.497 84 S N 0.086 115.795 115.700 0.015 0.000 2.566 84 S HA 0.616 5.086 4.470 0.000 0.000 0.298 84 S C 0.974 175.683 174.600 0.180 0.000 1.083 84 S CA -0.698 57.544 58.200 0.070 0.000 0.978 84 S CB 1.962 65.186 63.200 0.041 0.000 1.073 84 S HN -0.079 nan 8.310 nan 0.000 0.491 85 V N 2.096 122.114 119.914 0.173 0.000 2.295 85 V HA -0.146 3.975 4.120 0.000 0.000 0.246 85 V C 3.008 179.122 176.094 0.034 0.000 1.049 85 V CA 2.486 64.860 62.300 0.124 0.000 1.024 85 V CB -1.658 30.212 31.823 0.079 0.000 0.648 85 V HN 1.039 nan 8.190 nan 0.000 0.447 86 A N 0.273 123.111 122.820 0.030 0.000 1.892 86 A HA -0.352 3.968 4.320 0.000 0.000 0.218 86 A C 2.067 179.646 177.584 -0.008 0.000 1.188 86 A CA 2.525 54.564 52.037 0.003 0.000 0.631 86 A CB -0.811 18.192 19.000 0.005 0.000 0.822 86 A HN 0.630 nan 8.150 nan 0.000 0.447 87 D N -0.780 119.625 120.400 0.009 0.000 2.144 87 D HA 0.042 4.682 4.640 0.000 0.000 0.200 87 D C 1.998 178.289 176.300 -0.015 0.000 0.978 87 D CA 1.485 55.484 54.000 -0.002 0.000 0.833 87 D CB -0.186 40.624 40.800 0.016 0.000 0.961 87 D HN 0.342 nan 8.370 nan 0.000 0.470 88 A N -0.152 122.676 122.820 0.013 0.000 1.898 88 A HA -0.082 4.238 4.320 0.000 0.000 0.216 88 A C 2.468 179.988 177.584 -0.106 0.000 1.181 88 A CA 1.437 53.455 52.037 -0.032 0.000 0.620 88 A CB -0.817 18.146 19.000 -0.062 0.000 0.819 88 A HN 0.212 nan 8.150 nan 0.000 0.442 89 V N -0.093 119.759 119.914 -0.104 0.000 2.343 89 V HA -0.247 3.873 4.120 0.000 0.000 0.247 89 V C 3.062 179.092 176.094 -0.107 0.000 1.051 89 V CA 1.917 64.155 62.300 -0.103 0.000 1.036 89 V CB -1.224 30.554 31.823 -0.076 0.000 0.654 89 V HN 0.619 nan 8.190 nan 0.000 0.451 90 A N -0.810 121.949 122.820 -0.101 0.000 1.883 90 A HA -0.301 4.019 4.320 0.000 0.000 0.217 90 A C 2.178 179.631 177.584 -0.219 0.000 1.186 90 A CA 2.080 54.044 52.037 -0.123 0.000 0.624 90 A CB -0.532 18.412 19.000 -0.093 0.000 0.822 90 A HN 0.620 nan 8.150 nan 0.000 0.444 91 Q N -0.694 118.950 119.800 -0.260 0.000 2.030 91 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 91 Q C 2.514 178.112 176.000 -0.670 0.000 0.986 91 Q CA 1.587 57.066 55.803 -0.540 0.000 0.843 91 Q CB -0.457 28.107 28.738 -0.290 0.000 0.904 91 Q HN 0.679 nan 8.270 nan 0.000 0.420 92 A N 1.565 124.224 122.820 -0.270 0.000 1.892 92 A HA -0.261 4.059 4.320 0.000 0.000 0.218 92 A C 1.981 179.499 177.584 -0.110 0.000 1.188 92 A CA 1.863 53.836 52.037 -0.107 0.000 0.631 92 A CB -0.465 18.501 19.000 -0.056 0.000 0.822 92 A HN 0.221 nan 8.150 nan 0.000 0.447 93 K N -1.059 119.265 120.400 -0.127 0.000 2.063 93 K HA -0.135 4.185 4.320 0.000 0.000 0.208 93 K C 1.950 178.491 176.600 -0.100 0.000 1.048 93 K CA 1.411 57.648 56.287 -0.084 0.000 0.928 93 K CB -0.371 32.085 32.500 -0.074 0.000 0.713 93 K HN 0.419 nan 8.250 nan 0.000 0.442 94 L N 0.321 121.419 121.223 -0.208 0.000 2.027 94 L HA -0.179 4.162 4.340 0.000 0.000 0.206 94 L C 1.967 178.792 176.870 -0.075 0.000 1.074 94 L CA 1.767 56.491 54.840 -0.192 0.000 0.745 94 L CB -0.615 41.252 42.059 -0.320 0.000 0.898 94 L HN 0.109 nan 8.230 nan 0.000 0.433 95 Y N 0.377 120.676 120.300 -0.003 0.000 2.224 95 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 95 Y C 2.730 178.634 175.900 0.007 0.000 1.146 95 Y CA 1.306 59.405 58.100 -0.001 0.000 1.182 95 Y CB -1.065 37.390 38.460 -0.008 0.000 0.983 95 Y HN 0.453 nan 8.280 nan 0.000 0.524 96 E N 0.871 121.155 120.200 0.140 0.000 2.051 96 E HA -0.260 4.090 4.350 0.000 0.000 0.192 96 E C 2.282 178.925 176.600 0.071 0.000 0.991 96 E CA 1.456 57.913 56.400 0.095 0.000 0.799 96 E CB -0.126 29.612 29.700 0.065 0.000 0.748 96 E HN 0.421 nan 8.360 nan 0.000 0.449 97 K N 0.443 120.872 120.400 0.049 0.000 2.103 97 K HA -0.139 4.181 4.320 0.000 0.000 0.207 97 K C 2.152 178.781 176.600 0.048 0.000 1.048 97 K CA 1.201 57.510 56.287 0.036 0.000 0.930 97 K CB -0.094 32.414 32.500 0.014 0.000 0.716 97 K HN 0.236 nan 8.250 nan 0.000 0.444 98 L N -0.820 120.447 121.223 0.072 0.000 2.376 98 L HA 0.012 4.352 4.340 0.000 0.000 0.219 98 L C 1.270 178.175 176.870 0.059 0.000 1.133 98 L CA 0.881 55.765 54.840 0.072 0.000 0.816 98 L CB -0.021 42.104 42.059 0.109 0.000 0.933 98 L HN 0.628 nan 8.230 nan 0.000 0.449 99 G N -0.711 108.127 108.800 0.064 0.000 2.164 99 G HA2 -0.112 3.848 3.960 0.000 0.000 0.154 99 G HA3 -0.112 3.848 3.960 0.000 0.000 0.154 99 G C 0.279 175.214 174.900 0.058 0.000 1.014 99 G CA -0.250 44.882 45.100 0.053 0.000 0.683 99 G HN 0.408 nan 8.290 nan 0.000 0.500 100 A N 0.106 122.970 122.820 0.073 0.000 2.425 100 A HA 0.544 4.864 4.320 0.000 0.000 0.242 100 A C 1.050 178.689 177.584 0.092 0.000 1.077 100 A CA 0.821 52.897 52.037 0.065 0.000 0.781 100 A CB 0.337 19.385 19.000 0.079 0.000 1.020 100 A HN 0.195 nan 8.150 nan 0.000 0.494 101 D N 0.450 120.913 120.400 0.104 0.000 2.367 101 D HA 0.253 4.893 4.640 0.000 0.000 0.207 101 D C 0.721 177.210 176.300 0.314 0.000 1.034 101 D CA 1.362 55.484 54.000 0.202 0.000 0.861 101 D CB 0.640 41.594 40.800 0.256 0.000 0.943 101 D HN 0.726 nan 8.370 nan 0.000 0.515 102 G N 0.242 109.148 108.800 0.176 0.000 2.601 102 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 102 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 102 G C -1.688 173.243 174.900 0.052 0.000 1.456 102 G CA -0.524 44.684 45.100 0.180 0.000 0.804 102 G HN -0.103 nan 8.290 nan 0.000 0.499 103 I N 0.828 121.441 120.570 0.073 0.000 2.465 103 I HA 0.375 4.545 4.170 0.000 0.000 0.291 103 I C -0.850 175.284 176.117 0.028 0.000 1.014 103 I CA -0.859 60.473 61.300 0.053 0.000 1.093 103 I CB 1.657 39.709 38.000 0.087 0.000 1.267 103 I HN 0.397 nan 8.210 nan 0.000 0.431 104 L N 6.852 128.071 121.223 -0.006 0.000 2.314 104 L HA 0.575 4.915 4.340 0.000 0.000 0.275 104 L C 0.382 177.291 176.870 0.065 0.000 1.068 104 L CA -0.308 54.540 54.840 0.013 0.000 0.894 104 L CB 0.543 42.580 42.059 -0.037 0.000 1.275 104 L HN 0.664 nan 8.230 nan 0.000 0.432 105 A N 6.600 129.521 122.820 0.169 0.000 2.444 105 A HA 0.522 4.842 4.320 0.000 0.000 0.273 105 A C -0.167 177.663 177.584 0.411 0.000 1.136 105 A CA -0.023 52.167 52.037 0.254 0.000 0.799 105 A CB -0.451 18.772 19.000 0.371 0.000 1.081 105 A HN 0.700 nan 8.150 nan 0.000 0.509 106 I N 3.521 124.228 120.570 0.228 0.000 2.382 106 I HA 0.221 4.392 4.170 0.000 0.000 0.286 106 I C -0.603 175.633 176.117 0.198 0.000 1.002 106 I CA -0.710 60.710 61.300 0.201 0.000 1.135 106 I CB 1.715 39.563 38.000 -0.253 0.000 1.288 106 I HN 0.579 nan 8.210 nan 0.000 0.448 107 L N 7.495 128.846 121.223 0.213 0.000 2.260 107 L HA 0.411 4.751 4.340 0.000 0.000 0.289 107 L C -0.227 176.586 176.870 -0.095 0.000 1.057 107 L CA 0.329 55.039 54.840 -0.217 0.000 0.811 107 L CB 0.504 42.326 42.059 -0.395 0.000 1.184 107 L HN 0.507 nan 8.230 nan 0.000 0.429 108 E N 4.040 124.142 120.200 -0.164 0.000 2.204 108 E HA 0.753 5.104 4.350 0.000 0.000 0.276 108 E C -0.955 175.584 176.600 -0.102 0.000 0.974 108 E CA -0.808 55.568 56.400 -0.040 0.000 0.815 108 E CB 1.676 31.388 29.700 0.019 0.000 1.119 108 E HN 0.787 nan 8.360 nan 0.000 0.393 109 A N 2.233 125.027 122.820 -0.043 0.000 2.469 109 A HA 0.472 4.792 4.320 0.000 0.000 0.299 109 A C -1.367 176.224 177.584 0.012 0.000 1.098 109 A CA -0.445 51.572 52.037 -0.033 0.000 0.737 109 A CB 0.872 19.849 19.000 -0.039 0.000 1.312 109 A HN 0.778 nan 8.150 nan 0.000 0.414 110 Y N 0.837 121.054 120.300 -0.137 0.000 3.059 110 Y HA 0.544 5.094 4.550 0.000 0.000 0.212 110 Y C -0.253 175.495 175.900 -0.253 0.000 0.947 110 Y CA -0.201 57.743 58.100 -0.260 0.000 1.571 110 Y CB 0.045 38.271 38.460 -0.390 0.000 1.432 110 Y HN 0.543 nan 8.280 nan 0.000 0.450 111 F N 2.880 122.870 119.950 0.068 0.000 2.418 111 F HA 0.386 4.913 4.527 0.000 0.000 0.341 111 F C -1.863 173.917 175.800 -0.033 0.000 1.120 111 F CA -2.567 55.420 58.000 -0.022 0.000 1.232 111 F CB -0.343 38.694 39.000 0.061 0.000 1.175 111 F HN 0.019 nan 8.300 nan 0.000 0.569 112 P HA 0.212 nan 4.420 nan 0.000 0.269 112 P C -1.006 176.342 177.300 0.079 0.000 1.209 112 P CA 0.043 63.186 63.100 0.073 0.000 0.776 112 P CB 0.480 32.209 31.700 0.048 0.000 0.876 113 L N 2.018 123.272 121.223 0.053 0.000 2.386 113 L HA 0.432 4.772 4.340 0.000 0.000 0.271 113 L C 0.499 177.397 176.870 0.047 0.000 0.993 113 L CA -0.962 53.907 54.840 0.049 0.000 0.819 113 L CB 1.946 44.028 42.059 0.039 0.000 1.294 113 L HN 0.235 nan 8.230 nan 0.000 0.414 114 K N 0.999 121.426 120.400 0.044 0.000 2.138 114 K HA 0.096 4.417 4.320 0.000 0.000 0.251 114 K C 0.186 176.822 176.600 0.060 0.000 1.015 114 K CA -0.717 55.596 56.287 0.045 0.000 0.917 114 K CB 0.886 33.407 32.500 0.036 0.000 1.021 114 K HN 0.515 nan 8.250 nan 0.000 0.485 115 D N 1.251 121.688 120.400 0.061 0.000 2.133 115 D HA -0.219 4.421 4.640 0.000 0.000 0.195 115 D C 1.697 178.050 176.300 0.088 0.000 0.997 115 D CA 1.684 55.731 54.000 0.078 0.000 0.840 115 D CB -0.261 40.578 40.800 0.065 0.000 0.947 115 D HN 0.647 nan 8.370 nan 0.000 0.452 116 A N 0.585 123.447 122.820 0.071 0.000 1.940 116 A HA -0.251 4.069 4.320 0.000 0.000 0.219 116 A C 2.160 179.795 177.584 0.085 0.000 1.176 116 A CA 1.669 53.750 52.037 0.073 0.000 0.631 116 A CB -0.460 18.573 19.000 0.054 0.000 0.814 116 A HN 0.115 nan 8.150 nan 0.000 0.446 117 Q N -0.348 119.499 119.800 0.079 0.000 2.137 117 Q HA 0.104 4.444 4.340 0.000 0.000 0.198 117 Q C 1.917 177.983 176.000 0.110 0.000 0.960 117 Q CA 1.161 57.013 55.803 0.082 0.000 0.847 117 Q CB -0.378 28.396 28.738 0.059 0.000 0.915 117 Q HN 0.749 nan 8.270 nan 0.000 0.448 118 I N 0.380 121.024 120.570 0.125 0.000 2.226 118 I HA -0.279 3.891 4.170 0.000 0.000 0.245 118 I C 2.312 178.615 176.117 0.309 0.000 1.100 118 I CA 1.326 62.736 61.300 0.183 0.000 1.374 118 I CB -0.244 37.883 38.000 0.210 0.000 1.057 118 I HN 0.323 nan 8.210 nan 0.000 0.413 119 E N 0.920 121.275 120.200 0.259 0.000 2.106 119 E HA -0.227 4.123 4.350 0.000 0.000 0.192 119 E C 2.292 179.031 176.600 0.230 0.000 0.984 119 E CA 1.619 58.181 56.400 0.271 0.000 0.806 119 E CB 0.068 29.870 29.700 0.171 0.000 0.750 119 E HN 0.526 nan 8.360 nan 0.000 0.458 120 S N -0.370 115.430 115.700 0.167 0.000 2.399 120 S HA -0.220 4.250 4.470 0.000 0.000 0.231 120 S C 1.980 176.646 174.600 0.110 0.000 1.022 120 S CA 1.010 59.284 58.200 0.123 0.000 0.983 120 S CB -0.612 62.647 63.200 0.097 0.000 0.803 120 S HN 0.491 nan 8.310 nan 0.000 0.480 121 Y N 1.769 122.052 120.300 -0.028 0.000 2.089 121 Y HA -0.021 4.529 4.550 0.000 0.000 0.282 121 Y C 1.800 177.594 175.900 -0.178 0.000 1.139 121 Y CA 1.420 59.424 58.100 -0.160 0.000 1.123 121 Y CB -0.808 37.458 38.460 -0.323 0.000 0.980 121 Y HN 0.236 nan 8.280 nan 0.000 0.493 122 F N 0.432 120.384 119.950 0.002 0.000 2.134 122 F HA -0.145 4.382 4.527 0.000 0.000 0.299 122 F C 2.505 178.204 175.800 -0.169 0.000 1.097 122 F CA 1.790 59.721 58.000 -0.115 0.000 1.264 122 F CB -0.634 38.384 39.000 0.030 0.000 1.001 122 F HN -0.054 nan 8.300 nan 0.000 0.479 123 R N -0.028 120.518 120.500 0.078 0.000 2.096 123 R HA -0.102 4.238 4.340 0.000 0.000 0.235 123 R C 2.443 178.715 176.300 -0.047 0.000 1.127 123 R CA 1.101 57.200 56.100 -0.002 0.000 0.968 123 R CB -0.788 29.576 30.300 0.107 0.000 0.861 123 R HN 0.290 nan 8.270 nan 0.000 0.440 124 A N 1.406 124.188 122.820 -0.063 0.000 1.902 124 A HA -0.153 4.167 4.320 0.000 0.000 0.217 124 A C 2.146 179.657 177.584 -0.121 0.000 1.181 124 A CA 1.235 53.227 52.037 -0.076 0.000 0.623 124 A CB -0.475 18.469 19.000 -0.092 0.000 0.818 124 A HN 0.171 nan 8.150 nan 0.000 0.443 125 I N -0.305 120.137 120.570 -0.213 0.000 2.179 125 I HA -0.283 3.887 4.170 0.000 0.000 0.242 125 I C 2.971 179.020 176.117 -0.113 0.000 1.088 125 I CA 1.145 62.330 61.300 -0.191 0.000 1.357 125 I CB -0.424 37.424 38.000 -0.254 0.000 1.051 125 I HN 0.360 nan 8.210 nan 0.000 0.409 126 A N 0.167 122.890 122.820 -0.161 0.000 1.972 126 A HA -0.229 4.091 4.320 0.000 0.000 0.219 126 A C 1.800 179.358 177.584 -0.044 0.000 1.169 126 A CA 1.975 53.874 52.037 -0.230 0.000 0.635 126 A CB -0.484 18.042 19.000 -0.790 0.000 0.810 126 A HN 0.361 nan 8.150 nan 0.000 0.446 127 D N -0.676 119.734 120.400 0.016 0.000 2.347 127 D HA 0.197 4.837 4.640 0.000 0.000 0.213 127 D C 1.796 178.126 176.300 0.051 0.000 0.985 127 D CA 0.986 55.053 54.000 0.112 0.000 0.879 127 D CB 0.035 40.900 40.800 0.108 0.000 0.919 127 D HN 0.438 nan 8.370 nan 0.000 0.526 128 A N 0.163 122.988 122.820 0.009 0.000 2.147 128 A HA 0.245 4.565 4.320 0.000 0.000 0.211 128 A C 1.009 178.598 177.584 0.009 0.000 1.160 128 A CA 0.260 52.295 52.037 -0.003 0.000 0.781 128 A CB 0.181 19.159 19.000 -0.037 0.000 0.842 128 A HN 0.107 nan 8.150 nan 0.000 0.475 129 V N -4.640 115.290 119.914 0.026 0.000 3.141 129 V HA 0.558 4.678 4.120 0.000 0.000 0.312 129 V C 0.060 176.193 176.094 0.065 0.000 1.157 129 V CA -0.638 61.687 62.300 0.041 0.000 1.041 129 V CB 1.622 33.472 31.823 0.045 0.000 1.071 129 V HN 0.220 nan 8.190 nan 0.000 0.441 130 E N 0.885 121.125 120.200 0.066 0.000 2.460 130 E HA 0.291 4.641 4.350 0.000 0.000 0.200 130 E C 0.616 177.269 176.600 0.087 0.000 1.011 130 E CA 0.178 56.622 56.400 0.073 0.000 0.912 130 E CB 0.669 30.403 29.700 0.056 0.000 0.953 130 E HN 0.810 nan 8.360 nan 0.000 0.494 131 I N -0.599 120.030 120.570 0.098 0.000 2.764 131 I HA 0.340 4.510 4.170 0.000 0.000 0.294 131 I C -2.461 173.750 176.117 0.156 0.000 1.045 131 I CA -2.712 58.664 61.300 0.127 0.000 1.340 131 I CB 0.084 38.169 38.000 0.143 0.000 1.436 131 I HN -0.353 nan 8.210 nan 0.000 0.567 132 P HA 0.108 nan 4.420 nan 0.000 0.267 132 P C -0.820 176.649 177.300 0.282 0.000 1.200 132 P CA -0.079 63.181 63.100 0.266 0.000 0.772 132 P CB 0.734 32.644 31.700 0.350 0.000 0.855 133 V N 4.022 124.087 119.914 0.252 0.000 2.459 133 V HA 0.267 4.387 4.120 0.000 0.000 0.295 133 V C 0.017 176.263 176.094 0.252 0.000 1.029 133 V CA -0.592 61.824 62.300 0.195 0.000 0.874 133 V CB 2.099 33.982 31.823 0.099 0.000 0.985 133 V HN 0.195 nan 8.190 nan 0.000 0.438 134 V N 5.863 125.892 119.914 0.191 0.000 2.347 134 V HA 0.406 4.526 4.120 0.000 0.000 0.280 134 V C 0.023 176.204 176.094 0.146 0.000 1.021 134 V CA -0.608 61.801 62.300 0.181 0.000 0.847 134 V CB 1.485 33.313 31.823 0.008 0.000 0.990 134 V HN 0.573 nan 8.190 nan 0.000 0.444 135 I N 5.058 125.687 120.570 0.098 0.000 2.471 135 I HA 0.164 4.334 4.170 0.000 0.000 0.286 135 I C -0.177 175.994 176.117 0.091 0.000 1.079 135 I CA -0.046 61.246 61.300 -0.012 0.000 1.398 135 I CB 0.198 38.040 38.000 -0.263 0.000 1.403 135 I HN 0.628 nan 8.210 nan 0.000 0.530 136 Y N 6.241 126.602 120.300 0.101 0.000 2.323 136 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 136 Y C 0.175 176.168 175.900 0.155 0.000 1.092 136 Y CA -0.119 58.068 58.100 0.144 0.000 1.150 136 Y CB 1.357 39.922 38.460 0.176 0.000 1.200 136 Y HN 0.634 nan 8.280 nan 0.000 0.472 137 T N 5.427 119.589 114.554 -0.653 0.000 2.956 137 T HA 0.382 4.732 4.350 0.000 0.000 0.312 137 T C -2.030 172.411 174.700 -0.432 0.000 1.151 137 T CA -0.731 61.145 62.100 -0.373 0.000 1.024 137 T CB 0.758 69.543 68.868 -0.139 0.000 1.140 137 T HN 0.717 nan 8.240 nan 0.000 0.473 138 N N 4.461 123.076 118.700 -0.141 0.000 3.153 138 N HA 0.318 5.058 4.740 0.000 0.000 0.208 138 N C -2.586 172.993 175.510 0.114 0.000 1.462 138 N CA -1.262 51.794 53.050 0.009 0.000 0.754 138 N CB 1.643 40.185 38.487 0.091 0.000 1.558 138 N HN 0.272 nan 8.380 nan 0.000 0.605 139 P HA -0.091 nan 4.420 nan 0.000 0.221 139 P C 0.698 178.052 177.300 0.090 0.000 1.145 139 P CA 1.296 64.443 63.100 0.079 0.000 0.795 139 P CB 0.369 32.103 31.700 0.057 0.000 0.775 140 Q N -3.262 116.607 119.800 0.115 0.000 2.451 140 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 140 Q C 1.251 177.372 176.000 0.202 0.000 0.947 140 Q CA 0.646 56.525 55.803 0.125 0.000 0.937 140 Q CB -0.082 28.721 28.738 0.109 0.000 1.025 140 Q HN 0.325 nan 8.270 nan 0.000 0.511 141 F N -0.416 119.574 119.950 0.065 0.000 2.570 141 F HA 0.177 4.704 4.527 0.000 0.000 0.290 141 F C -0.022 175.827 175.800 0.082 0.000 0.910 141 F CA -0.367 57.679 58.000 0.076 0.000 1.119 141 F CB 0.794 39.858 39.000 0.106 0.000 0.922 141 F HN -0.229 nan 8.300 nan 0.000 0.703 142 Q N 2.182 122.096 119.800 0.190 0.000 2.364 142 Q HA 0.119 4.459 4.340 0.000 0.000 0.267 142 Q C 0.932 176.917 176.000 -0.025 0.000 0.999 142 Q CA 0.246 56.110 55.803 0.102 0.000 0.886 142 Q CB 0.954 29.827 28.738 0.225 0.000 1.243 142 Q HN 0.485 nan 8.270 nan 0.000 0.415 143 R N 0.504 120.962 120.500 -0.071 0.000 2.115 143 R HA 0.033 4.374 4.340 0.000 0.000 0.226 143 R C 0.195 176.482 176.300 -0.022 0.000 1.100 143 R CA 0.681 56.733 56.100 -0.078 0.000 0.980 143 R CB 0.403 30.636 30.300 -0.112 0.000 0.875 143 R HN 0.316 nan 8.270 nan 0.000 0.445 144 S N 0.294 116.002 115.700 0.014 0.000 2.756 144 S HA 0.243 4.713 4.470 0.000 0.000 0.303 144 S C -1.239 173.416 174.600 0.092 0.000 1.135 144 S CA -0.804 57.420 58.200 0.041 0.000 1.066 144 S CB 2.068 65.282 63.200 0.023 0.000 1.008 144 S HN 0.095 nan 8.310 nan 0.000 0.482 145 D N 1.259 121.717 120.400 0.097 0.000 2.689 145 D HA 0.711 5.351 4.640 0.000 0.000 0.255 145 D C -1.289 175.083 176.300 0.120 0.000 1.113 145 D CA -0.624 53.452 54.000 0.126 0.000 1.115 145 D CB 0.829 41.688 40.800 0.098 0.000 1.334 145 D HN 0.249 nan 8.370 nan 0.000 0.621 146 L N 0.680 121.960 121.223 0.096 0.000 2.307 146 L HA 0.461 4.802 4.340 0.000 0.000 0.284 146 L C 0.600 177.493 176.870 0.038 0.000 1.023 146 L CA -0.782 54.097 54.840 0.066 0.000 0.810 146 L CB 1.166 43.236 42.059 0.017 0.000 1.231 146 L HN 0.409 nan 8.230 nan 0.000 0.423 147 T N -1.115 113.462 114.554 0.038 0.000 2.816 147 T HA 0.414 4.764 4.350 0.000 0.000 0.282 147 T C 1.283 175.993 174.700 0.017 0.000 0.993 147 T CA -0.642 61.475 62.100 0.028 0.000 0.994 147 T CB 0.662 69.548 68.868 0.030 0.000 1.025 147 T HN 0.486 nan 8.240 nan 0.000 0.529 148 L N 0.146 121.377 121.223 0.013 0.000 2.083 148 L HA -0.070 4.271 4.340 0.000 0.000 0.209 148 L C 2.460 179.334 176.870 0.007 0.000 1.083 148 L CA 1.331 56.174 54.840 0.006 0.000 0.752 148 L CB -0.601 41.462 42.059 0.006 0.000 0.899 148 L HN 0.686 nan 8.230 nan 0.000 0.433 149 D N -0.244 120.164 120.400 0.014 0.000 2.097 149 D HA -0.158 4.482 4.640 0.000 0.000 0.195 149 D C 2.333 178.645 176.300 0.021 0.000 0.989 149 D CA 1.166 55.176 54.000 0.017 0.000 0.827 149 D CB -0.275 40.538 40.800 0.021 0.000 0.966 149 D HN 0.062 nan 8.370 nan 0.000 0.456 150 V N 1.256 121.186 119.914 0.028 0.000 2.343 150 V HA -0.222 3.898 4.120 0.000 0.000 0.247 150 V C 2.532 178.634 176.094 0.013 0.000 1.051 150 V CA 1.121 63.443 62.300 0.037 0.000 1.036 150 V CB -0.365 31.492 31.823 0.058 0.000 0.654 150 V HN 0.207 nan 8.190 nan 0.000 0.451 151 I N 0.357 120.921 120.570 -0.009 0.000 2.163 151 I HA -0.271 3.900 4.170 0.000 0.000 0.243 151 I C 2.681 178.787 176.117 -0.019 0.000 1.085 151 I CA 1.577 62.855 61.300 -0.037 0.000 1.347 151 I CB -0.633 37.344 38.000 -0.038 0.000 1.044 151 I HN 0.309 nan 8.210 nan 0.000 0.408 152 A N 0.763 123.581 122.820 -0.004 0.000 1.902 152 A HA -0.213 4.107 4.320 0.000 0.000 0.217 152 A C 2.420 180.011 177.584 0.011 0.000 1.181 152 A CA 1.503 53.541 52.037 0.001 0.000 0.623 152 A CB -0.582 18.420 19.000 0.004 0.000 0.818 152 A HN 0.308 nan 8.150 nan 0.000 0.443 153 R N -0.747 119.765 120.500 0.021 0.000 2.081 153 R HA -0.053 4.287 4.340 0.000 0.000 0.235 153 R C 2.090 178.419 176.300 0.050 0.000 1.131 153 R CA 1.484 57.606 56.100 0.036 0.000 0.960 153 R CB -0.528 29.799 30.300 0.046 0.000 0.856 153 R HN 0.524 nan 8.270 nan 0.000 0.436 154 L N 0.093 121.340 121.223 0.040 0.000 2.083 154 L HA -0.131 4.209 4.340 0.000 0.000 0.209 154 L C 2.571 179.475 176.870 0.056 0.000 1.083 154 L CA 1.019 55.889 54.840 0.049 0.000 0.752 154 L CB -0.514 41.535 42.059 -0.017 0.000 0.899 154 L HN 0.241 nan 8.230 nan 0.000 0.433 155 A N -0.241 122.594 122.820 0.024 0.000 2.076 155 A HA -0.214 4.106 4.320 0.000 0.000 0.220 155 A C 2.068 179.675 177.584 0.038 0.000 1.160 155 A CA 1.450 53.498 52.037 0.020 0.000 0.653 155 A CB -0.407 18.591 19.000 -0.004 0.000 0.801 155 A HN 0.486 nan 8.150 nan 0.000 0.455 156 E N -0.853 119.376 120.200 0.049 0.000 2.347 156 E HA -0.103 4.247 4.350 0.000 0.000 0.196 156 E C 0.524 177.156 176.600 0.052 0.000 1.008 156 E CA -0.058 56.364 56.400 0.037 0.000 0.852 156 E CB -0.106 29.612 29.700 0.029 0.000 0.783 156 E HN 0.702 nan 8.360 nan 0.000 0.505 157 H N 1.946 121.022 119.070 0.010 0.000 2.848 157 H HA 0.004 4.560 4.556 0.000 0.000 0.317 157 H C -1.499 173.836 175.328 0.010 0.000 1.046 157 H CA -1.707 54.352 56.048 0.018 0.000 1.470 157 H CB 1.203 30.986 29.762 0.034 0.000 1.483 157 H HN -0.059 nan 8.280 nan 0.000 0.548 158 P HA -0.184 nan 4.420 nan 0.000 0.218 158 P C 0.704 178.082 177.300 0.131 0.000 1.146 158 P CA 1.438 64.527 63.100 -0.019 0.000 0.820 158 P CB 0.278 31.911 31.700 -0.111 0.000 0.778 159 R N -1.273 119.461 120.500 0.389 0.000 2.397 159 R HA 0.304 4.644 4.340 0.000 0.000 0.241 159 R C 0.825 177.242 176.300 0.195 0.000 0.914 159 R CA -0.225 56.036 56.100 0.267 0.000 1.071 159 R CB 0.219 30.676 30.300 0.261 0.000 1.116 159 R HN 0.227 nan 8.270 nan 0.000 0.524 160 I N 1.778 122.463 120.570 0.192 0.000 2.281 160 I HA 0.151 4.322 4.170 0.000 0.000 0.293 160 I C 0.813 176.968 176.117 0.063 0.000 1.085 160 I CA 0.114 61.471 61.300 0.095 0.000 1.257 160 I CB 0.822 38.845 38.000 0.039 0.000 1.430 160 I HN 0.023 nan 8.210 nan 0.000 0.489 161 R N 4.369 124.900 120.500 0.052 0.000 2.509 161 R HA 0.280 4.620 4.340 0.000 0.000 0.297 161 R C -0.823 175.230 176.300 -0.410 0.000 0.951 161 R CA -0.041 55.936 56.100 -0.206 0.000 1.103 161 R CB 0.609 30.693 30.300 -0.360 0.000 1.283 161 R HN 0.432 nan 8.270 nan 0.000 0.534 162 Y N -0.296 120.071 120.300 0.112 0.000 2.615 162 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 162 Y C -0.761 175.200 175.900 0.102 0.000 1.089 162 Y CA -1.231 56.961 58.100 0.154 0.000 1.049 162 Y CB 2.159 40.784 38.460 0.275 0.000 1.296 162 Y HN -0.192 nan 8.280 nan 0.000 0.470 163 I N 1.825 122.572 120.570 0.294 0.000 2.656 163 I HA 0.435 4.605 4.170 0.000 0.000 0.292 163 I C -1.778 174.453 176.117 0.190 0.000 1.144 163 I CA -0.846 60.548 61.300 0.156 0.000 1.038 163 I CB 1.799 39.831 38.000 0.053 0.000 1.244 163 I HN 0.495 nan 8.210 nan 0.000 0.420 164 K N 6.679 127.160 120.400 0.134 0.000 2.450 164 K HA 0.303 4.623 4.320 0.000 0.000 0.257 164 K C -1.712 174.908 176.600 0.033 0.000 0.953 164 K CA -0.394 55.984 56.287 0.152 0.000 0.844 164 K CB 1.403 34.005 32.500 0.168 0.000 1.103 164 K HN 0.681 nan 8.250 nan 0.000 0.429 165 D N 3.251 123.691 120.400 0.066 0.000 2.256 165 D HA 0.336 4.976 4.640 0.000 0.000 0.240 165 D C -0.222 176.198 176.300 0.200 0.000 1.062 165 D CA -0.185 53.846 54.000 0.052 0.000 0.832 165 D CB 1.765 42.631 40.800 0.111 0.000 1.135 165 D HN 0.588 nan 8.370 nan 0.000 0.484 166 A N 3.101 125.968 122.820 0.079 0.000 2.430 166 A HA 0.158 4.478 4.320 0.000 0.000 0.243 166 A C 1.035 178.668 177.584 0.082 0.000 1.254 166 A CA -0.109 52.033 52.037 0.176 0.000 0.914 166 A CB -0.049 19.111 19.000 0.267 0.000 0.998 166 A HN 0.537 nan 8.150 nan 0.000 0.515 167 S N -0.418 115.314 115.700 0.053 0.000 2.640 167 S HA 0.248 4.718 4.470 0.000 0.000 0.262 167 S C 1.119 175.544 174.600 -0.291 0.000 1.232 167 S CA 0.626 58.811 58.200 -0.024 0.000 0.988 167 S CB 0.357 63.580 63.200 0.038 0.000 1.034 167 S HN 0.631 nan 8.310 nan 0.000 0.569 168 T N -2.553 111.878 114.554 -0.206 0.000 3.086 168 T HA 0.180 4.531 4.350 0.000 0.000 0.250 168 T C 0.547 175.153 174.700 -0.156 0.000 1.074 168 T CA -0.147 61.789 62.100 -0.273 0.000 0.988 168 T CB -0.655 68.168 68.868 -0.075 0.000 0.988 168 T HN 0.515 nan 8.240 nan 0.000 0.530 169 N N 2.412 121.101 118.700 -0.018 0.000 2.819 169 N HA 0.124 4.864 4.740 0.000 0.000 0.284 169 N C 0.870 176.544 175.510 0.274 0.000 1.196 169 N CA 0.057 53.171 53.050 0.107 0.000 1.114 169 N CB 0.067 38.605 38.487 0.084 0.000 1.437 169 N HN 0.246 nan 8.380 nan 0.000 0.518 170 T N 0.118 114.843 114.554 0.285 0.000 2.881 170 T HA -0.076 4.274 4.350 0.000 0.000 0.270 170 T C 1.836 176.584 174.700 0.079 0.000 1.068 170 T CA 1.317 63.563 62.100 0.243 0.000 1.131 170 T CB -0.233 68.750 68.868 0.193 0.000 0.871 170 T HN 0.562 nan 8.240 nan 0.000 0.479 171 G N 1.366 110.204 108.800 0.062 0.000 2.442 171 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 171 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 171 G C 1.558 176.471 174.900 0.022 0.000 1.141 171 G CA 0.614 45.729 45.100 0.025 0.000 0.763 171 G HN 0.412 nan 8.290 nan 0.000 0.554 172 R N -0.203 120.323 120.500 0.043 0.000 2.189 172 R HA 0.146 4.486 4.340 0.000 0.000 0.223 172 R C 2.448 178.754 176.300 0.010 0.000 1.092 172 R CA 0.410 56.528 56.100 0.030 0.000 0.989 172 R CB -0.230 30.098 30.300 0.046 0.000 0.876 172 R HN 0.390 nan 8.270 nan 0.000 0.457 173 L N 0.268 121.487 121.223 -0.006 0.000 2.083 173 L HA -0.200 4.140 4.340 0.000 0.000 0.209 173 L C 2.296 179.145 176.870 -0.034 0.000 1.083 173 L CA 0.670 55.481 54.840 -0.048 0.000 0.752 173 L CB -0.428 41.554 42.059 -0.128 0.000 0.899 173 L HN 0.259 nan 8.230 nan 0.000 0.433 174 L N -0.655 120.551 121.223 -0.028 0.000 2.093 174 L HA -0.122 4.218 4.340 0.000 0.000 0.208 174 L C 2.571 179.431 176.870 -0.018 0.000 1.085 174 L CA 1.624 56.449 54.840 -0.025 0.000 0.755 174 L CB -0.449 41.594 42.059 -0.026 0.000 0.904 174 L HN 0.049 nan 8.230 nan 0.000 0.435 175 S N -0.330 115.364 115.700 -0.011 0.000 2.382 175 S HA -0.133 4.337 4.470 0.000 0.000 0.228 175 S C 1.971 176.565 174.600 -0.009 0.000 1.027 175 S CA 1.708 59.904 58.200 -0.007 0.000 0.991 175 S CB -0.386 62.813 63.200 -0.001 0.000 0.823 175 S HN 0.462 nan 8.310 nan 0.000 0.469 176 I N 1.200 121.764 120.570 -0.010 0.000 2.202 176 I HA -0.175 3.996 4.170 0.000 0.000 0.242 176 I C 2.036 178.144 176.117 -0.015 0.000 1.091 176 I CA 1.211 62.503 61.300 -0.012 0.000 1.368 176 I CB -0.386 37.606 38.000 -0.013 0.000 1.058 176 I HN 0.250 nan 8.210 nan 0.000 0.410 177 I N 0.827 121.386 120.570 -0.018 0.000 2.208 177 I HA -0.321 3.850 4.170 0.000 0.000 0.245 177 I C 2.199 178.305 176.117 -0.018 0.000 1.097 177 I CA 1.315 62.603 61.300 -0.020 0.000 1.363 177 I CB -0.591 37.396 38.000 -0.022 0.000 1.051 177 I HN 0.320 nan 8.210 nan 0.000 0.413 178 N N 0.708 119.398 118.700 -0.016 0.000 2.166 178 N HA -0.208 4.533 4.740 0.000 0.000 0.186 178 N C 1.956 177.458 175.510 -0.013 0.000 1.019 178 N CA 1.259 54.301 53.050 -0.015 0.000 0.856 178 N CB -0.323 38.156 38.487 -0.013 0.000 0.993 178 N HN 0.294 nan 8.380 nan 0.000 0.426 179 R N 0.085 120.578 120.500 -0.012 0.000 2.075 179 R HA 0.141 4.481 4.340 0.000 0.000 0.226 179 R C 1.781 178.073 176.300 -0.012 0.000 1.114 179 R CA 1.348 57.442 56.100 -0.010 0.000 0.972 179 R CB -0.430 29.866 30.300 -0.008 0.000 0.869 179 R HN 0.178 nan 8.270 nan 0.000 0.437 180 C N -0.549 118.741 119.300 -0.016 0.000 2.609 180 C HA 0.539 4.999 4.460 0.000 0.000 0.305 180 C C 1.529 176.504 174.990 -0.026 0.000 1.319 180 C CA 0.000 59.006 59.018 -0.020 0.000 1.793 180 C CB -0.440 27.287 27.740 -0.021 0.000 2.260 180 C HN 0.793 nan 8.230 nan 0.000 0.535 181 G N 2.666 111.451 108.800 -0.025 0.000 2.596 181 G HA2 -0.435 3.525 3.960 0.000 0.000 0.295 181 G HA3 -0.435 3.525 3.960 0.000 0.000 0.295 181 G C 0.501 175.377 174.900 -0.040 0.000 1.240 181 G CA 1.306 46.389 45.100 -0.029 0.000 0.985 181 G HN 0.580 nan 8.290 nan 0.000 0.555 182 D N 0.458 120.831 120.400 -0.044 0.000 2.221 182 D HA 0.199 4.839 4.640 0.000 0.000 0.204 182 D C 2.453 178.702 176.300 -0.085 0.000 0.982 182 D CA 2.626 56.590 54.000 -0.060 0.000 0.857 182 D CB -0.410 40.359 40.800 -0.052 0.000 0.934 182 D HN 1.092 nan 8.370 nan 0.000 0.475 183 A N -0.037 122.742 122.820 -0.069 0.000 2.024 183 A HA 0.054 4.374 4.320 0.000 0.000 0.220 183 A C 1.211 178.736 177.584 -0.098 0.000 1.164 183 A CA 0.728 52.720 52.037 -0.074 0.000 0.643 183 A CB -0.254 18.719 19.000 -0.044 0.000 0.806 183 A HN 0.380 nan 8.150 nan 0.000 0.451 184 L N 0.654 121.826 121.223 -0.086 0.000 2.492 184 L HA 0.206 4.546 4.340 0.000 0.000 0.258 184 L C -0.964 175.874 176.870 -0.053 0.000 1.028 184 L CA -0.419 54.376 54.840 -0.075 0.000 0.900 184 L CB 1.558 43.600 42.059 -0.028 0.000 1.191 184 L HN 0.365 nan 8.230 nan 0.000 0.459 185 Q N 1.921 121.666 119.800 -0.091 0.000 2.332 185 Q HA 0.309 4.649 4.340 0.000 0.000 0.263 185 Q C -0.530 175.539 176.000 0.116 0.000 0.979 185 Q CA -0.289 55.514 55.803 -0.001 0.000 0.885 185 Q CB 2.345 31.093 28.738 0.018 0.000 1.218 185 Q HN 0.309 nan 8.270 nan 0.000 0.405 186 V N 3.790 123.716 119.914 0.019 0.000 2.439 186 V HA 0.367 4.487 4.120 0.000 0.000 0.282 186 V C -0.525 175.524 176.094 -0.076 0.000 1.039 186 V CA -0.328 61.991 62.300 0.031 0.000 0.913 186 V CB 0.426 32.245 31.823 -0.006 0.000 0.983 186 V HN 0.541 nan 8.190 nan 0.000 0.460 187 F N 2.463 122.448 119.950 0.057 0.000 2.508 187 F HA 0.651 5.179 4.527 0.000 0.000 0.325 187 F C 0.657 176.492 175.800 0.058 0.000 1.090 187 F CA -0.192 57.836 58.000 0.047 0.000 0.945 187 F CB 2.331 41.300 39.000 -0.051 0.000 1.156 187 F HN 0.603 nan 8.300 nan 0.000 0.463 188 S N 1.681 117.573 115.700 0.321 0.000 2.776 188 S HA 0.993 5.463 4.470 0.000 0.000 0.306 188 S C -0.618 174.200 174.600 0.364 0.000 1.114 188 S CA -0.521 57.830 58.200 0.251 0.000 0.973 188 S CB 1.819 65.076 63.200 0.094 0.000 1.250 188 S HN 0.878 nan 8.310 nan 0.000 0.549 189 A N 0.015 123.074 122.820 0.398 0.000 2.504 189 A HA 0.775 5.095 4.320 0.000 0.000 0.285 189 A C 0.953 178.691 177.584 0.258 0.000 1.261 189 A CA -0.295 51.938 52.037 0.327 0.000 0.741 189 A CB 0.181 19.391 19.000 0.351 0.000 1.327 189 A HN 0.771 nan 8.150 nan 0.000 0.441 190 S N -0.129 115.693 115.700 0.205 0.000 2.407 190 S HA -0.201 4.269 4.470 0.000 0.000 0.235 190 S C 2.019 176.687 174.600 0.113 0.000 1.036 190 S CA 1.960 60.231 58.200 0.118 0.000 1.013 190 S CB -0.507 62.745 63.200 0.088 0.000 0.820 190 S HN 1.189 nan 8.310 nan 0.000 0.476 191 A N 1.163 124.041 122.820 0.097 0.000 2.070 191 A HA -0.062 4.258 4.320 0.000 0.000 0.220 191 A C 0.793 178.408 177.584 0.052 0.000 1.159 191 A CA 0.921 52.976 52.037 0.030 0.000 0.656 191 A CB -0.339 18.607 19.000 -0.090 0.000 0.800 191 A HN 0.499 nan 8.150 nan 0.000 0.453 192 H N -1.119 118.071 119.070 0.201 0.000 2.479 192 H HA 0.404 4.960 4.556 0.000 0.000 0.335 192 H C -0.507 174.888 175.328 0.112 0.000 1.142 192 H CA -0.758 55.367 56.048 0.128 0.000 1.234 192 H CB 1.045 30.851 29.762 0.072 0.000 1.503 192 H HN 0.156 nan 8.280 nan 0.000 0.510 193 I N 4.553 125.145 120.570 0.036 0.000 2.421 193 I HA 0.008 4.178 4.170 0.000 0.000 0.291 193 I C -1.402 174.632 176.117 -0.138 0.000 1.089 193 I CA -1.595 59.577 61.300 -0.212 0.000 1.354 193 I CB 0.808 38.530 38.000 -0.463 0.000 1.413 193 I HN 0.339 nan 8.210 nan 0.000 0.513 194 P HA -0.279 nan 4.420 nan 0.000 0.216 194 P C 1.511 178.739 177.300 -0.120 0.000 1.157 194 P CA 1.594 64.423 63.100 -0.452 0.000 0.880 194 P CB 0.252 31.233 31.700 -1.200 0.000 0.791 195 A N -0.255 122.534 122.820 -0.053 0.000 1.908 195 A HA -0.185 4.135 4.320 0.000 0.000 0.218 195 A C 2.337 179.949 177.584 0.047 0.000 1.181 195 A CA 2.371 54.484 52.037 0.127 0.000 0.627 195 A CB -1.651 17.419 19.000 0.117 0.000 0.818 195 A HN 0.218 nan 8.150 nan 0.000 0.445 196 A N -0.714 122.063 122.820 -0.072 0.000 1.898 196 A HA 0.040 4.360 4.320 0.000 0.000 0.216 196 A C 2.226 179.774 177.584 -0.059 0.000 1.181 196 A CA 1.694 53.663 52.037 -0.113 0.000 0.620 196 A CB -0.875 18.048 19.000 -0.128 0.000 0.819 196 A HN 0.394 nan 8.150 nan 0.000 0.442 197 V N 0.060 119.965 119.914 -0.014 0.000 2.343 197 V HA -0.287 3.833 4.120 0.000 0.000 0.247 197 V C 2.677 178.817 176.094 0.076 0.000 1.051 197 V CA 2.010 64.314 62.300 0.008 0.000 1.036 197 V CB -0.679 31.160 31.823 0.026 0.000 0.654 197 V HN 0.500 nan 8.190 nan 0.000 0.451 198 M N -0.763 118.943 119.600 0.177 0.000 2.175 198 M HA -0.105 4.375 4.480 0.000 0.000 0.264 198 M C 2.226 178.662 176.300 0.226 0.000 1.063 198 M CA 1.633 57.089 55.300 0.259 0.000 1.119 198 M CB -1.338 31.502 32.600 0.399 0.000 1.377 198 M HN 0.389 nan 8.290 nan 0.000 0.415 199 L N 1.540 122.823 121.223 0.099 0.000 2.083 199 L HA -0.115 4.225 4.340 0.000 0.000 0.209 199 L C 2.048 178.877 176.870 -0.069 0.000 1.083 199 L CA 1.511 56.273 54.840 -0.131 0.000 0.752 199 L CB -0.510 41.256 42.059 -0.489 0.000 0.899 199 L HN 0.397 nan 8.230 nan 0.000 0.433 200 I N -3.997 116.543 120.570 -0.050 0.000 3.684 200 I HA 0.406 4.576 4.170 0.000 0.000 0.304 200 I C 1.299 177.407 176.117 -0.015 0.000 1.278 200 I CA 0.555 61.829 61.300 -0.044 0.000 1.272 200 I CB -0.447 37.520 38.000 -0.055 0.000 1.029 200 I HN 0.300 nan 8.210 nan 0.000 0.458 201 G N 0.827 109.636 108.800 0.016 0.000 2.175 201 G HA2 -0.143 3.817 3.960 0.000 0.000 0.182 201 G HA3 -0.143 3.817 3.960 0.000 0.000 0.182 201 G C 0.526 175.431 174.900 0.009 0.000 1.003 201 G CA -0.407 44.702 45.100 0.015 0.000 0.666 201 G HN 0.778 nan 8.290 nan 0.000 0.506 202 G N -0.603 108.209 108.800 0.020 0.000 2.634 202 G HA2 0.567 4.527 3.960 0.000 0.000 0.255 202 G HA3 0.567 4.527 3.960 0.000 0.000 0.255 202 G C 1.265 176.160 174.900 -0.009 0.000 1.205 202 G CA 0.757 45.854 45.100 -0.006 0.000 0.884 202 G HN 1.340 nan 8.290 nan 0.000 0.549 203 V N -1.828 117.994 119.914 -0.154 0.000 3.605 203 V HA 0.681 4.801 4.120 0.000 0.000 0.284 203 V C 0.928 176.875 176.094 -0.244 0.000 1.386 203 V CA 0.950 63.150 62.300 -0.167 0.000 1.053 203 V CB -0.493 31.185 31.823 -0.242 0.000 0.857 203 V HN 1.654 nan 8.190 nan 0.000 0.436 204 G N -0.007 108.616 108.800 -0.296 0.000 2.345 204 G HA2 0.396 4.356 3.960 0.000 0.000 0.285 204 G HA3 0.396 4.356 3.960 0.000 0.000 0.285 204 G C -2.011 173.051 174.900 0.270 0.000 1.297 204 G CA -0.241 44.759 45.100 -0.167 0.000 0.875 204 G HN 1.216 nan 8.290 nan 0.000 0.506 205 W N -1.549 119.926 121.300 0.292 0.000 3.213 205 W HA 0.816 5.476 4.660 -0.000 0.000 0.318 205 W C -1.103 175.508 176.519 0.154 0.000 1.248 205 W CA -1.452 56.065 57.345 0.286 0.000 1.187 205 W CB 1.271 30.841 29.460 0.183 0.000 1.403 205 W HN 0.508 nan 8.180 nan 0.000 0.556 206 M N 3.562 123.258 119.600 0.160 0.000 2.078 206 M HA 0.723 5.203 4.480 0.000 0.000 0.320 206 M C -0.449 175.625 176.300 -0.377 0.000 0.969 206 M CA -0.555 54.560 55.300 -0.308 0.000 0.929 206 M CB 1.632 33.801 32.600 -0.717 0.000 1.504 206 M HN 0.720 nan 8.290 nan 0.000 0.419 207 A N 2.065 124.809 122.820 -0.127 0.000 2.587 207 A HA 0.811 5.131 4.320 0.000 0.000 0.293 207 A C 0.599 178.353 177.584 0.282 0.000 1.087 207 A CA -0.400 51.733 52.037 0.161 0.000 0.692 207 A CB 1.071 20.253 19.000 0.303 0.000 1.291 207 A HN 0.873 nan 8.150 nan 0.000 0.407 208 G N 0.192 109.222 108.800 0.385 0.000 2.394 208 G HA2 0.049 4.009 3.960 0.000 0.000 0.215 208 G HA3 0.049 4.009 3.960 0.000 0.000 0.215 208 G C -0.828 174.201 174.900 0.216 0.000 1.165 208 G CA 1.235 46.503 45.100 0.281 0.000 0.784 208 G HN 0.547 nan 8.290 nan 0.000 0.535 209 P HA -0.062 nan 4.420 nan 0.000 0.220 209 P C 1.971 179.399 177.300 0.212 0.000 1.144 209 P CA 1.574 64.824 63.100 0.250 0.000 0.800 209 P CB -0.069 31.765 31.700 0.224 0.000 0.772 210 A N -1.587 121.365 122.820 0.220 0.000 2.125 210 A HA -0.199 4.121 4.320 0.000 0.000 0.219 210 A C 2.217 179.871 177.584 0.117 0.000 1.156 210 A CA 1.257 53.411 52.037 0.195 0.000 0.671 210 A CB -1.732 17.389 19.000 0.202 0.000 0.794 210 A HN 0.229 nan 8.150 nan 0.000 0.459 211 C N -0.496 118.864 119.300 0.101 0.000 2.440 211 C HA -0.028 4.432 4.460 0.000 0.000 0.278 211 C C 2.365 177.386 174.990 0.050 0.000 1.295 211 C CA 1.007 60.048 59.018 0.039 0.000 1.738 211 C CB -1.062 26.688 27.740 0.017 0.000 1.987 211 C HN 0.799 nan 8.230 nan 0.000 0.492 212 I N -1.690 118.942 120.570 0.103 0.000 3.860 212 I HA 0.369 4.540 4.170 0.000 0.000 0.319 212 I C 0.994 177.188 176.117 0.128 0.000 1.279 212 I CA 0.710 62.084 61.300 0.124 0.000 1.220 212 I CB -0.148 37.946 38.000 0.156 0.000 1.027 212 I HN 0.101 nan 8.210 nan 0.000 0.428 213 A N 2.247 125.144 122.820 0.128 0.000 3.234 213 A HA 0.458 4.778 4.320 0.000 0.000 0.247 213 A C -1.775 175.885 177.584 0.128 0.000 0.938 213 A CA -0.729 51.383 52.037 0.125 0.000 1.039 213 A CB -0.234 18.845 19.000 0.131 0.000 1.197 213 A HN 0.106 nan 8.150 nan 0.000 0.498 214 P HA -0.218 nan 4.420 nan 0.000 0.214 214 P C 1.370 178.714 177.300 0.073 0.000 1.162 214 P CA 1.175 64.318 63.100 0.071 0.000 0.879 214 P CB 0.151 31.866 31.700 0.025 0.000 0.786 215 R N -0.315 120.224 120.500 0.065 0.000 2.081 215 R HA -0.145 4.195 4.340 0.000 0.000 0.235 215 R C 2.705 179.064 176.300 0.099 0.000 1.131 215 R CA 1.673 57.812 56.100 0.063 0.000 0.960 215 R CB -0.598 29.733 30.300 0.052 0.000 0.856 215 R HN 0.259 nan 8.270 nan 0.000 0.436 216 Q N -0.132 119.738 119.800 0.116 0.000 2.083 216 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 216 Q C 2.172 178.297 176.000 0.208 0.000 0.969 216 Q CA 1.620 57.507 55.803 0.141 0.000 0.838 216 Q CB -0.032 28.783 28.738 0.128 0.000 0.900 216 Q HN 0.137 nan 8.270 nan 0.000 0.436 217 S N 0.001 115.847 115.700 0.244 0.000 2.370 217 S HA -0.130 4.340 4.470 0.000 0.000 0.226 217 S C 2.042 176.873 174.600 0.385 0.000 1.033 217 S CA 1.260 59.697 58.200 0.395 0.000 1.011 217 S CB -0.345 63.093 63.200 0.396 0.000 0.852 217 S HN 0.154 nan 8.310 nan 0.000 0.457 218 V N 1.899 121.952 119.914 0.232 0.000 2.358 218 V HA -0.171 3.949 4.120 0.000 0.000 0.246 218 V C 2.630 178.893 176.094 0.282 0.000 1.047 218 V CA 1.596 64.035 62.300 0.231 0.000 1.035 218 V CB -1.199 30.676 31.823 0.086 0.000 0.658 218 V HN 0.537 nan 8.190 nan 0.000 0.452 219 A N 0.010 122.956 122.820 0.210 0.000 1.877 219 A HA -0.209 4.111 4.320 0.000 0.000 0.216 219 A C 2.168 179.870 177.584 0.197 0.000 1.186 219 A CA 2.111 54.249 52.037 0.168 0.000 0.620 219 A CB -0.625 18.450 19.000 0.124 0.000 0.822 219 A HN 0.451 nan 8.150 nan 0.000 0.443 220 L N -1.414 119.974 121.223 0.274 0.000 2.012 220 L HA -0.187 4.154 4.340 0.000 0.000 0.210 220 L C 2.292 179.387 176.870 0.374 0.000 1.073 220 L CA 2.577 57.603 54.840 0.311 0.000 0.748 220 L CB -1.068 41.227 42.059 0.392 0.000 0.891 220 L HN 0.532 nan 8.230 nan 0.000 0.431 221 Y N 0.878 121.396 120.300 0.364 0.000 2.097 221 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 221 Y C 2.406 178.367 175.900 0.101 0.000 1.152 221 Y CA 2.354 60.593 58.100 0.233 0.000 1.136 221 Y CB -0.423 38.007 38.460 -0.049 0.000 0.975 221 Y HN 0.430 nan 8.280 nan 0.000 0.498 222 E N 0.184 120.386 120.200 0.003 0.000 2.085 222 E HA -0.231 4.119 4.350 0.000 0.000 0.194 222 E C 2.278 178.766 176.600 -0.186 0.000 0.994 222 E CA 1.606 57.931 56.400 -0.124 0.000 0.801 222 E CB -0.398 29.331 29.700 0.049 0.000 0.743 222 E HN 0.503 nan 8.360 nan 0.000 0.453 223 L N 0.475 121.631 121.223 -0.112 0.000 2.012 223 L HA -0.246 4.094 4.340 0.000 0.000 0.210 223 L C 2.673 179.313 176.870 -0.383 0.000 1.073 223 L CA 0.966 55.699 54.840 -0.178 0.000 0.748 223 L CB -0.498 41.513 42.059 -0.081 0.000 0.891 223 L HN 0.324 nan 8.230 nan 0.000 0.431 224 C N -0.282 118.802 119.300 -0.360 0.000 2.432 224 C HA -0.117 4.343 4.460 0.000 0.000 0.277 224 C C 2.780 177.404 174.990 -0.610 0.000 1.249 224 C CA 0.382 59.027 59.018 -0.622 0.000 1.725 224 C CB -0.682 27.008 27.740 -0.083 0.000 2.028 224 C HN 0.408 nan 8.230 nan 0.000 0.477 225 K N 1.442 121.562 120.400 -0.466 0.000 2.147 225 K HA -0.051 4.269 4.320 0.000 0.000 0.205 225 K C 1.913 178.325 176.600 -0.312 0.000 1.049 225 K CA 1.575 57.629 56.287 -0.389 0.000 0.936 225 K CB -0.685 31.512 32.500 -0.505 0.000 0.722 225 K HN 0.528 nan 8.250 nan 0.000 0.446 226 A N 0.584 123.201 122.820 -0.339 0.000 2.238 226 A HA -0.034 4.286 4.320 0.000 0.000 0.208 226 A C 0.371 177.746 177.584 -0.347 0.000 1.177 226 A CA 0.215 52.091 52.037 -0.268 0.000 0.804 226 A CB -0.189 18.687 19.000 -0.208 0.000 0.823 226 A HN 0.414 nan 8.150 nan 0.000 0.482 227 Q N -1.578 117.867 119.800 -0.593 0.000 2.480 227 Q HA -0.211 4.129 4.340 0.000 0.000 0.265 227 Q C -0.336 175.184 176.000 -0.801 0.000 1.072 227 Q CA 0.804 56.093 55.803 -0.856 0.000 1.018 227 Q CB -1.347 27.224 28.738 -0.278 0.000 1.433 227 Q HN 0.731 nan 8.270 nan 0.000 0.513 228 R N -0.225 119.884 120.500 -0.651 0.000 3.657 228 R HA 0.086 4.426 4.340 0.000 0.000 0.220 228 R C 0.342 176.462 176.300 -0.299 0.000 1.548 228 R CA -0.158 55.742 56.100 -0.334 0.000 1.465 228 R CB -0.239 29.938 30.300 -0.205 0.000 1.330 228 R HN 0.310 nan 8.270 nan 0.000 0.707 229 W N 0.370 121.665 121.300 -0.008 0.000 2.374 229 W HA -0.160 4.500 4.660 -0.000 0.000 0.288 229 W C 1.241 177.755 176.519 -0.008 0.000 1.218 229 W CA 0.454 57.793 57.345 -0.010 0.000 1.245 229 W CB 0.108 29.558 29.460 -0.016 0.000 1.126 229 W HN 0.395 nan 8.180 nan 0.000 0.545 230 D N 0.255 120.765 120.400 0.183 0.000 2.097 230 D HA -0.168 4.472 4.640 0.000 0.000 0.195 230 D C 1.830 178.177 176.300 0.078 0.000 0.989 230 D CA 1.562 55.629 54.000 0.111 0.000 0.827 230 D CB -0.488 40.355 40.800 0.072 0.000 0.966 230 D HN 0.252 nan 8.370 nan 0.000 0.456 231 E N 0.376 120.604 120.200 0.046 0.000 2.072 231 E HA -0.091 4.260 4.350 0.000 0.000 0.191 231 E C 2.088 178.717 176.600 0.047 0.000 0.985 231 E CA 0.894 57.313 56.400 0.032 0.000 0.801 231 E CB -0.073 29.629 29.700 0.003 0.000 0.750 231 E HN 0.195 nan 8.360 nan 0.000 0.452 232 A N 1.342 124.192 122.820 0.051 0.000 1.902 232 A HA -0.163 4.158 4.320 0.000 0.000 0.217 232 A C 2.200 179.858 177.584 0.123 0.000 1.181 232 A CA 1.103 53.191 52.037 0.085 0.000 0.623 232 A CB -0.610 18.439 19.000 0.082 0.000 0.818 232 A HN 0.126 nan 8.150 nan 0.000 0.443 233 L N -1.313 119.992 121.223 0.137 0.000 2.093 233 L HA -0.152 4.188 4.340 0.000 0.000 0.208 233 L C 2.828 179.735 176.870 0.062 0.000 1.085 233 L CA 1.173 56.069 54.840 0.094 0.000 0.755 233 L CB -0.494 41.615 42.059 0.083 0.000 0.904 233 L HN 0.406 nan 8.230 nan 0.000 0.435 234 M N -0.691 118.946 119.600 0.062 0.000 2.117 234 M HA -0.220 4.260 4.480 0.000 0.000 0.262 234 M C 2.301 178.636 176.300 0.059 0.000 1.065 234 M CA 1.612 56.942 55.300 0.051 0.000 1.114 234 M CB -0.299 32.328 32.600 0.045 0.000 1.361 234 M HN 0.230 nan 8.290 nan 0.000 0.408 235 L N 0.382 121.647 121.223 0.069 0.000 2.109 235 L HA -0.162 4.178 4.340 0.000 0.000 0.207 235 L C 2.398 179.324 176.870 0.094 0.000 1.086 235 L CA 1.826 56.715 54.840 0.082 0.000 0.760 235 L CB -0.756 41.358 42.059 0.092 0.000 0.910 235 L HN 0.228 nan 8.230 nan 0.000 0.437 236 Q N 0.018 119.871 119.800 0.090 0.000 2.084 236 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 236 Q C 2.313 178.377 176.000 0.107 0.000 0.978 236 Q CA 1.872 57.727 55.803 0.086 0.000 0.844 236 Q CB -0.159 28.604 28.738 0.041 0.000 0.898 236 Q HN 0.464 nan 8.270 nan 0.000 0.426 237 R N -0.132 120.414 120.500 0.076 0.000 2.105 237 R HA -0.125 4.216 4.340 0.000 0.000 0.239 237 R C 2.365 178.742 176.300 0.129 0.000 1.135 237 R CA 1.695 57.849 56.100 0.091 0.000 0.967 237 R CB -0.191 30.139 30.300 0.051 0.000 0.861 237 R HN 0.223 nan 8.270 nan 0.000 0.442 238 K N 0.620 121.079 120.400 0.098 0.000 2.001 238 K HA -0.051 4.269 4.320 0.000 0.000 0.208 238 K C 2.093 178.741 176.600 0.080 0.000 1.048 238 K CA 1.074 57.408 56.287 0.078 0.000 0.932 238 K CB -0.141 32.397 32.500 0.064 0.000 0.715 238 K HN 0.113 nan 8.250 nan 0.000 0.437 239 L N 0.117 121.402 121.223 0.104 0.000 2.265 239 L HA -0.167 4.173 4.340 0.000 0.000 0.215 239 L C 2.225 179.149 176.870 0.090 0.000 1.117 239 L CA 0.737 55.632 54.840 0.090 0.000 0.782 239 L CB -0.315 41.817 42.059 0.122 0.000 0.914 239 L HN 0.486 nan 8.230 nan 0.000 0.441 240 W N 1.302 122.568 121.300 -0.057 0.000 2.467 240 W HA -0.113 4.547 4.660 0.000 0.000 0.275 240 W C 2.237 178.697 176.519 -0.098 0.000 1.239 240 W CA 0.634 57.933 57.345 -0.076 0.000 1.266 240 W CB 0.032 29.456 29.460 -0.060 0.000 1.112 240 W HN 0.138 nan 8.180 nan 0.000 0.576 241 R N -0.120 120.366 120.500 -0.023 0.000 2.152 241 R HA -0.152 4.188 4.340 0.000 0.000 0.232 241 R C 1.909 178.026 176.300 -0.304 0.000 1.117 241 R CA 1.403 57.427 56.100 -0.126 0.000 0.981 241 R CB -0.697 29.572 30.300 -0.051 0.000 0.870 241 R HN 0.111 nan 8.270 nan 0.000 0.451 242 V N 1.779 121.486 119.914 -0.346 0.000 2.307 242 V HA -0.235 3.885 4.120 0.000 0.000 0.245 242 V C 1.418 177.027 176.094 -0.809 0.000 1.045 242 V CA 1.984 63.933 62.300 -0.584 0.000 1.024 242 V CB -0.561 31.031 31.823 -0.385 0.000 0.651 242 V HN 0.332 nan 8.190 nan 0.000 0.449 243 N N 0.337 118.624 118.700 -0.688 0.000 2.149 243 N HA -0.183 4.557 4.740 0.000 0.000 0.188 243 N C 1.764 176.876 175.510 -0.663 0.000 1.019 243 N CA 1.555 54.155 53.050 -0.749 0.000 0.857 243 N CB -0.255 37.450 38.487 -1.304 0.000 0.997 243 N HN 0.599 nan 8.380 nan 0.000 0.426 244 E N 0.299 120.099 120.200 -0.666 0.000 2.072 244 E HA -0.045 4.305 4.350 0.000 0.000 0.191 244 E C 2.021 178.438 176.600 -0.305 0.000 0.985 244 E CA 0.989 57.142 56.400 -0.413 0.000 0.801 244 E CB -0.151 29.374 29.700 -0.292 0.000 0.750 244 E HN 0.411 nan 8.360 nan 0.000 0.452 245 A N 1.006 123.612 122.820 -0.358 0.000 1.940 245 A HA -0.166 4.154 4.320 0.000 0.000 0.219 245 A C 1.724 179.273 177.584 -0.058 0.000 1.176 245 A CA 1.254 53.148 52.037 -0.237 0.000 0.631 245 A CB -0.543 18.293 19.000 -0.273 0.000 0.814 245 A HN 0.171 nan 8.150 nan 0.000 0.446 246 F N -0.235 119.649 119.950 -0.110 0.000 2.615 246 F HA 0.251 4.778 4.527 0.000 0.000 0.297 246 F C 2.581 178.286 175.800 -0.158 0.000 1.124 246 F CA -0.456 57.514 58.000 -0.050 0.000 1.451 246 F CB -1.255 37.755 39.000 0.017 0.000 1.103 246 F HN 0.258 nan 8.300 nan 0.000 0.569 247 A N 0.185 122.974 122.820 -0.051 0.000 2.023 247 A HA -0.320 4.000 4.320 0.000 0.000 0.223 247 A C 2.137 179.646 177.584 -0.125 0.000 1.180 247 A CA 2.264 54.242 52.037 -0.098 0.000 0.659 247 A CB -0.658 18.258 19.000 -0.140 0.000 0.817 247 A HN 0.214 nan 8.150 nan 0.000 0.466 248 K N -1.898 118.332 120.400 -0.284 0.000 2.374 248 K HA 0.308 4.628 4.320 0.000 0.000 0.196 248 K C -0.711 175.726 176.600 -0.270 0.000 1.023 248 K CA -0.136 55.949 56.287 -0.337 0.000 1.103 248 K CB -0.082 32.134 32.500 -0.474 0.000 0.848 248 K HN 0.309 nan 8.250 nan 0.000 0.528 249 F N -0.086 119.883 119.950 0.030 0.000 2.613 249 F HA 0.373 4.901 4.527 0.000 0.000 0.342 249 F C 0.458 176.239 175.800 -0.032 0.000 1.066 249 F CA -2.082 55.913 58.000 -0.008 0.000 1.002 249 F CB 0.112 39.093 39.000 -0.032 0.000 1.319 249 F HN -0.200 nan 8.300 nan 0.000 0.495 250 N N 1.741 120.541 118.700 0.166 0.000 2.452 250 N HA -0.007 4.733 4.740 0.000 0.000 0.266 250 N C 0.822 176.322 175.510 -0.018 0.000 1.175 250 N CA 0.053 53.120 53.050 0.029 0.000 0.945 250 N CB 0.831 39.296 38.487 -0.038 0.000 1.063 250 N HN 0.700 nan 8.380 nan 0.000 0.472 251 L N 5.579 126.789 121.223 -0.022 0.000 2.083 251 L HA -0.070 4.270 4.340 0.000 0.000 0.209 251 L C 2.147 178.948 176.870 -0.115 0.000 1.083 251 L CA 2.058 56.866 54.840 -0.053 0.000 0.752 251 L CB -0.833 41.229 42.059 0.004 0.000 0.899 251 L HN 0.733 nan 8.230 nan 0.000 0.433 252 A N -0.730 122.025 122.820 -0.107 0.000 1.933 252 A HA -0.067 4.253 4.320 0.000 0.000 0.218 252 A C 2.422 179.911 177.584 -0.159 0.000 1.175 252 A CA 1.608 53.571 52.037 -0.125 0.000 0.628 252 A CB -1.019 17.902 19.000 -0.132 0.000 0.814 252 A HN 0.540 nan 8.150 nan 0.000 0.444 253 A N -1.198 121.517 122.820 -0.174 0.000 1.969 253 A HA -0.093 4.227 4.320 0.000 0.000 0.218 253 A C 2.263 179.694 177.584 -0.254 0.000 1.169 253 A CA 1.530 53.447 52.037 -0.201 0.000 0.635 253 A CB -1.070 17.809 19.000 -0.200 0.000 0.810 253 A HN 0.583 nan 8.150 nan 0.000 0.445 254 C N -0.384 118.723 119.300 -0.321 0.000 2.489 254 C HA -0.040 4.421 4.460 0.000 0.000 0.279 254 C C 2.523 177.238 174.990 -0.459 0.000 1.266 254 C CA 0.722 59.421 59.018 -0.533 0.000 1.707 254 C CB -0.985 26.152 27.740 -1.005 0.000 2.059 254 C HN 0.582 nan 8.230 nan 0.000 0.481 255 I N 1.422 121.787 120.570 -0.342 0.000 2.226 255 I HA -0.164 4.006 4.170 0.000 0.000 0.245 255 I C 2.401 178.447 176.117 -0.118 0.000 1.100 255 I CA 1.620 62.814 61.300 -0.176 0.000 1.374 255 I CB -1.398 36.551 38.000 -0.085 0.000 1.057 255 I HN 0.453 nan 8.210 nan 0.000 0.413 256 K N 0.740 121.063 120.400 -0.129 0.000 2.057 256 K HA -0.086 4.234 4.320 0.000 0.000 0.206 256 K C 2.242 178.792 176.600 -0.082 0.000 1.050 256 K CA 1.469 57.700 56.287 -0.094 0.000 0.935 256 K CB -0.130 32.306 32.500 -0.106 0.000 0.715 256 K HN 0.291 nan 8.250 nan 0.000 0.439 257 A N 1.143 123.888 122.820 -0.125 0.000 1.877 257 A HA -0.088 4.232 4.320 0.000 0.000 0.216 257 A C 2.407 179.956 177.584 -0.058 0.000 1.186 257 A CA 1.922 53.895 52.037 -0.107 0.000 0.620 257 A CB -1.169 17.734 19.000 -0.161 0.000 0.822 257 A HN 0.425 nan 8.150 nan 0.000 0.443 258 G N -0.208 108.553 108.800 -0.065 0.000 2.418 258 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 258 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 258 G C 1.556 176.493 174.900 0.062 0.000 1.158 258 G CA 1.066 46.174 45.100 0.013 0.000 0.771 258 G HN 0.428 nan 8.290 nan 0.000 0.545 259 L N 0.544 121.806 121.223 0.064 0.000 2.093 259 L HA -0.011 4.329 4.340 0.000 0.000 0.208 259 L C 3.404 180.392 176.870 0.196 0.000 1.085 259 L CA 0.848 55.791 54.840 0.172 0.000 0.755 259 L CB -0.365 41.750 42.059 0.093 0.000 0.904 259 L HN 0.312 nan 8.230 nan 0.000 0.435 260 A N 0.275 123.146 122.820 0.086 0.000 1.902 260 A HA -0.176 4.144 4.320 0.000 0.000 0.217 260 A C 2.209 179.806 177.584 0.021 0.000 1.181 260 A CA 1.413 53.478 52.037 0.047 0.000 0.623 260 A CB -0.717 18.285 19.000 0.003 0.000 0.818 260 A HN 0.374 nan 8.150 nan 0.000 0.443 261 L N -0.863 120.373 121.223 0.022 0.000 2.191 261 L HA -0.194 4.146 4.340 0.000 0.000 0.212 261 L C 2.246 179.120 176.870 0.006 0.000 1.103 261 L CA 1.097 55.943 54.840 0.011 0.000 0.769 261 L CB -0.389 41.684 42.059 0.022 0.000 0.908 261 L HN 0.505 nan 8.230 nan 0.000 0.438 262 Q N -0.450 119.368 119.800 0.029 0.000 2.320 262 Q HA 0.141 4.481 4.340 0.000 0.000 0.201 262 Q C 1.253 177.138 176.000 -0.192 0.000 0.910 262 Q CA 0.508 56.305 55.803 -0.009 0.000 0.946 262 Q CB 0.693 29.501 28.738 0.116 0.000 1.062 262 Q HN 0.556 nan 8.270 nan 0.000 0.503 263 G N 0.237 108.932 108.800 -0.175 0.000 2.176 263 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 263 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 263 G C -0.508 174.187 174.900 -0.343 0.000 0.986 263 G CA -0.522 44.410 45.100 -0.280 0.000 0.643 263 G HN 0.292 nan 8.290 nan 0.000 0.522 264 Y N 0.990 121.281 120.300 -0.015 0.000 2.341 264 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 264 Y C 0.470 176.355 175.900 -0.024 0.000 0.997 264 Y CA -1.219 56.870 58.100 -0.018 0.000 1.149 264 Y CB 1.438 39.887 38.460 -0.018 0.000 1.171 264 Y HN 0.080 nan 8.280 nan 0.000 0.494 265 D N 3.308 123.773 120.400 0.109 0.000 2.688 265 D HA 0.044 4.684 4.640 0.000 0.000 0.228 265 D C 0.906 177.235 176.300 0.048 0.000 1.116 265 D CA 0.044 54.074 54.000 0.050 0.000 1.023 265 D CB 0.076 40.890 40.800 0.023 0.000 1.100 265 D HN 0.425 nan 8.370 nan 0.000 0.487 266 V N 0.283 120.227 119.914 0.050 0.000 3.306 266 V HA 0.372 4.493 4.120 0.000 0.000 0.264 266 V C 1.346 177.430 176.094 -0.016 0.000 1.149 266 V CA 0.508 62.815 62.300 0.012 0.000 1.143 266 V CB -1.088 30.733 31.823 -0.002 0.000 0.767 266 V HN 0.517 nan 8.190 nan 0.000 0.476 267 G N 0.632 109.421 108.800 -0.019 0.000 2.632 267 G HA2 -0.161 3.799 3.960 0.000 0.000 0.224 267 G HA3 -0.161 3.799 3.960 0.000 0.000 0.224 267 G C -0.869 173.997 174.900 -0.058 0.000 1.341 267 G CA 0.032 45.110 45.100 -0.036 0.000 0.880 267 G HN 0.542 nan 8.290 nan 0.000 0.566 268 D N 1.407 121.765 120.400 -0.070 0.000 2.384 268 D HA 0.625 5.265 4.640 0.000 0.000 0.250 268 D C -1.940 174.289 176.300 -0.118 0.000 1.029 268 D CA -0.766 53.177 54.000 -0.095 0.000 0.990 268 D CB 1.390 42.135 40.800 -0.093 0.000 1.175 268 D HN 0.383 nan 8.370 nan 0.000 0.532 269 P HA 0.212 nan 4.420 nan 0.000 0.274 269 P C -0.008 177.160 177.300 -0.220 0.000 1.246 269 P CA -0.282 62.691 63.100 -0.212 0.000 0.795 269 P CB 0.896 32.441 31.700 -0.259 0.000 1.006 270 I N 2.505 122.907 120.570 -0.280 0.000 2.517 270 I HA 0.082 4.252 4.170 0.000 0.000 0.285 270 I C -1.882 174.089 176.117 -0.244 0.000 1.106 270 I CA -1.864 59.306 61.300 -0.217 0.000 1.402 270 I CB -0.074 37.834 38.000 -0.154 0.000 1.399 270 I HN 0.148 nan 8.210 nan 0.000 0.535 271 P HA 0.034 nan 4.420 nan 0.000 0.268 271 P C -1.877 175.388 177.300 -0.059 0.000 1.208 271 P CA -0.701 62.339 63.100 -0.101 0.000 0.777 271 P CB -0.010 31.654 31.700 -0.060 0.000 0.875 272 P HA -0.088 nan 4.420 nan 0.000 0.231 272 P C -0.047 177.205 177.300 -0.080 0.000 1.158 272 P CA 0.832 63.911 63.100 -0.036 0.000 0.763 272 P CB -0.032 31.672 31.700 0.007 0.000 0.805 273 Q N 0.129 119.830 119.800 -0.166 0.000 2.349 273 Q HA 0.322 4.662 4.340 0.000 0.000 0.287 273 Q C 0.113 176.020 176.000 -0.155 0.000 1.044 273 Q CA -0.097 55.586 55.803 -0.200 0.000 0.918 273 Q CB 0.325 28.836 28.738 -0.379 0.000 1.242 273 Q HN 0.103 nan 8.270 nan 0.000 0.405 274 A N 1.351 124.095 122.820 -0.126 0.000 2.325 274 A HA 0.723 5.043 4.320 0.000 0.000 0.333 274 A C -0.503 176.998 177.584 -0.138 0.000 1.155 274 A CA -0.468 51.501 52.037 -0.113 0.000 0.814 274 A CB 1.164 20.113 19.000 -0.085 0.000 1.206 274 A HN 0.785 nan 8.150 nan 0.000 0.482 275 A N 1.355 124.095 122.820 -0.133 0.000 2.346 275 A HA 0.573 4.893 4.320 0.000 0.000 0.252 275 A C 0.234 177.713 177.584 -0.176 0.000 1.089 275 A CA -0.385 51.562 52.037 -0.151 0.000 0.797 275 A CB -0.061 18.864 19.000 -0.125 0.000 1.047 275 A HN 0.861 nan 8.150 nan 0.000 0.494 276 L N 1.325 122.413 121.223 -0.224 0.000 2.456 276 L HA 0.180 4.521 4.340 0.000 0.000 0.272 276 L C 1.468 178.215 176.870 -0.206 0.000 1.189 276 L CA -0.260 54.401 54.840 -0.297 0.000 0.846 276 L CB 0.309 42.135 42.059 -0.388 0.000 1.111 276 L HN 1.003 nan 8.230 nan 0.000 0.475 277 T N -0.400 114.038 114.554 -0.193 0.000 2.689 277 T HA 0.253 4.604 4.350 0.000 0.000 0.308 277 T C 1.185 175.822 174.700 -0.106 0.000 1.021 277 T CA -0.112 61.917 62.100 -0.119 0.000 0.973 277 T CB 0.961 69.778 68.868 -0.085 0.000 1.113 277 T HN 0.638 nan 8.240 nan 0.000 0.522 278 A N 0.109 122.890 122.820 -0.066 0.000 1.898 278 A HA -0.021 4.299 4.320 0.000 0.000 0.216 278 A C 2.267 179.830 177.584 -0.035 0.000 1.181 278 A CA 1.468 53.476 52.037 -0.048 0.000 0.620 278 A CB -1.092 17.890 19.000 -0.031 0.000 0.819 278 A HN 0.953 nan 8.150 nan 0.000 0.442 279 E N 0.002 120.188 120.200 -0.023 0.000 2.160 279 E HA -0.218 4.132 4.350 0.000 0.000 0.195 279 E C 1.854 178.463 176.600 0.016 0.000 0.991 279 E CA 1.488 57.892 56.400 0.006 0.000 0.810 279 E CB -0.181 29.531 29.700 0.020 0.000 0.742 279 E HN 0.761 nan 8.360 nan 0.000 0.466 280 E N 0.319 120.489 120.200 -0.051 0.000 2.170 280 E HA -0.046 4.305 4.350 0.000 0.000 0.191 280 E C 2.047 178.577 176.600 -0.118 0.000 0.981 280 E CA 0.279 56.602 56.400 -0.128 0.000 0.830 280 E CB 0.077 29.472 29.700 -0.508 0.000 0.775 280 E HN 0.134 nan 8.360 nan 0.000 0.470 281 R N 1.049 121.486 120.500 -0.105 0.000 2.115 281 R HA -0.013 4.327 4.340 0.000 0.000 0.226 281 R C 2.123 178.424 176.300 0.001 0.000 1.100 281 R CA 0.858 56.918 56.100 -0.066 0.000 0.980 281 R CB 0.023 30.280 30.300 -0.071 0.000 0.875 281 R HN 0.009 nan 8.270 nan 0.000 0.445 282 K N 0.457 120.864 120.400 0.012 0.000 2.063 282 K HA -0.111 4.210 4.320 0.000 0.000 0.208 282 K C 2.147 178.786 176.600 0.065 0.000 1.048 282 K CA 1.436 57.743 56.287 0.033 0.000 0.928 282 K CB -0.157 32.360 32.500 0.029 0.000 0.713 282 K HN 0.133 nan 8.250 nan 0.000 0.442 283 A N 1.096 123.975 122.820 0.098 0.000 1.908 283 A HA -0.138 4.182 4.320 0.000 0.000 0.218 283 A C 2.371 180.063 177.584 0.180 0.000 1.181 283 A CA 1.547 53.675 52.037 0.153 0.000 0.627 283 A CB -0.697 18.455 19.000 0.253 0.000 0.818 283 A HN 0.084 nan 8.150 nan 0.000 0.445 284 V N 0.030 120.056 119.914 0.188 0.000 2.490 284 V HA -0.249 3.871 4.120 0.000 0.000 0.250 284 V C 2.360 178.548 176.094 0.157 0.000 1.061 284 V CA 2.122 64.561 62.300 0.233 0.000 1.064 284 V CB -0.819 31.081 31.823 0.128 0.000 0.670 284 V HN 0.613 nan 8.190 nan 0.000 0.461 285 E N 0.129 120.387 120.200 0.096 0.000 2.077 285 E HA -0.232 4.118 4.350 0.000 0.000 0.193 285 E C 2.327 178.969 176.600 0.069 0.000 0.989 285 E CA 1.269 57.711 56.400 0.070 0.000 0.800 285 E CB -0.098 29.629 29.700 0.045 0.000 0.746 285 E HN 0.603 nan 8.360 nan 0.000 0.452 286 K N 0.381 120.823 120.400 0.070 0.000 2.026 286 K HA -0.140 4.180 4.320 0.000 0.000 0.208 286 K C 2.393 179.023 176.600 0.050 0.000 1.048 286 K CA 1.628 57.948 56.287 0.054 0.000 0.929 286 K CB -0.316 32.214 32.500 0.050 0.000 0.713 286 K HN 0.134 nan 8.250 nan 0.000 0.439 287 V N -0.380 119.572 119.914 0.062 0.000 2.490 287 V HA -0.170 3.950 4.120 0.000 0.000 0.250 287 V C 1.934 178.054 176.094 0.043 0.000 1.061 287 V CA 1.456 63.771 62.300 0.026 0.000 1.064 287 V CB -0.756 31.053 31.823 -0.023 0.000 0.670 287 V HN 0.197 nan 8.190 nan 0.000 0.461 288 L N 0.399 121.672 121.223 0.083 0.000 2.217 288 L HA 0.061 4.401 4.340 0.000 0.000 0.211 288 L C 2.947 179.853 176.870 0.059 0.000 1.107 288 L CA 1.300 56.190 54.840 0.084 0.000 0.783 288 L CB -0.758 41.361 42.059 0.100 0.000 0.919 288 L HN 0.441 nan 8.230 nan 0.000 0.442 289 A N 0.018 122.868 122.820 0.050 0.000 1.898 289 A HA -0.159 4.161 4.320 0.000 0.000 0.214 289 A C 2.076 179.680 177.584 0.034 0.000 1.183 289 A CA 0.989 53.050 52.037 0.039 0.000 0.622 289 A CB -0.318 18.703 19.000 0.034 0.000 0.824 289 A HN 0.371 nan 8.150 nan 0.000 0.444 290 E N -0.448 119.771 120.200 0.030 0.000 2.273 290 E HA -0.097 4.253 4.350 0.000 0.000 0.198 290 E C 0.639 177.256 176.600 0.029 0.000 1.002 290 E CA 1.185 57.600 56.400 0.025 0.000 0.828 290 E CB -0.368 29.341 29.700 0.015 0.000 0.747 290 E HN 0.866 nan 8.360 nan 0.000 0.491 291 I N 0.000 120.591 120.570 0.036 0.000 2.984 291 I HA 0.000 4.170 4.170 0.000 0.000 0.288 291 I CA 0.000 61.326 61.300 0.043 0.000 1.566 291 I CB 0.000 38.028 38.000 0.046 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494