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 2iub_1_B DATA FIRST_RESID 5 DATA SEQUENCE RLSAKKGLPP GTLVYTGKYR EDFEIEVMNY SIEEFREFKT TDVESVLPFR DATA SEQUENCE DSSTPTWINI TGIHRTDVVQ RVGEFFGIHP LVLEDILNVH QRPKVEFFEN DATA SEQUENCE YVFIVLKMFT YDKNLHELES EQVSLILTKN CVLMFQEKIG DVFDPVRERI DATA SEQUENCE RYNRGIIRKK RADYLLYSLI DALVDDYFVL LEKIDDEIDV LEEEVLERPE DATA SEQUENCE KETVQRTHQL KRNLVELRKT IWPLREVLSS LYRDVPPLIE KETVPYFRDV DATA SEQUENCE YDHTIQIADT VETFRDIVSG LLDVYLSSVS NKTNEVMKVL TIIATIFMPL DATA SEQUENCE TFIAGIYGXX XXXXXXXXXX XXYPVVLAVM GVIAVIMVVY FKKKK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.263 176.300 -0.061 0.000 0.893 5 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 5 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 6 L N -0.194 121.004 121.223 -0.043 0.000 2.546 6 L HA 0.525 4.869 4.340 0.007 0.000 0.185 6 L C 1.625 178.390 176.870 -0.175 0.000 1.247 6 L CA 2.928 57.709 54.840 -0.098 0.000 0.848 6 L CB 0.692 42.726 42.059 -0.042 0.000 1.133 6 L HN 0.996 nan 8.230 nan 0.000 0.504 7 S N -3.128 112.548 115.700 -0.039 0.000 3.765 7 S HA 0.012 4.486 4.470 0.007 0.000 0.144 7 S C 0.220 174.843 174.600 0.039 0.000 1.018 7 S CA -0.037 58.183 58.200 0.033 0.000 0.953 7 S CB -2.171 60.995 63.200 -0.056 0.000 0.856 7 S HN 0.656 nan 8.310 nan 0.000 0.721 8 A N 2.161 124.991 122.820 0.018 0.000 2.274 8 A HA 0.745 5.069 4.320 0.007 0.000 0.309 8 A C 0.281 177.880 177.584 0.025 0.000 1.226 8 A CA -0.054 51.994 52.037 0.019 0.000 0.853 8 A CB 0.573 19.577 19.000 0.007 0.000 1.146 8 A HN 0.871 nan 8.150 nan 0.000 0.518 9 K N 2.533 122.948 120.400 0.025 0.000 3.306 9 K HA 0.215 4.540 4.320 0.007 0.000 0.169 9 K C -0.364 176.247 176.600 0.017 0.000 1.110 9 K CA -0.815 55.484 56.287 0.020 0.000 0.783 9 K CB 0.606 33.118 32.500 0.020 0.000 0.958 9 K HN 0.471 nan 8.250 nan 0.000 0.581 10 K N 0.341 120.749 120.400 0.015 0.000 2.090 10 K HA 0.371 4.696 4.320 0.007 0.000 0.250 10 K C 0.639 177.246 176.600 0.012 0.000 1.004 10 K CA 0.586 56.882 56.287 0.014 0.000 0.919 10 K CB 0.393 32.901 32.500 0.012 0.000 1.045 10 K HN 0.548 nan 8.250 nan 0.000 0.471 11 G N 0.961 109.768 108.800 0.012 0.000 2.390 11 G HA2 -0.234 3.730 3.960 0.007 0.000 0.299 11 G HA3 -0.234 3.730 3.960 0.007 0.000 0.299 11 G C -0.456 174.450 174.900 0.010 0.000 1.002 11 G CA 0.737 45.843 45.100 0.011 0.000 0.979 11 G HN 0.460 nan 8.290 nan 0.000 0.513 12 L N -0.315 120.914 121.223 0.010 0.000 2.346 12 L HA 0.520 4.865 4.340 0.007 0.000 0.274 12 L C -1.766 175.108 176.870 0.007 0.000 1.007 12 L CA -2.459 52.386 54.840 0.008 0.000 0.818 12 L CB 1.856 43.920 42.059 0.007 0.000 1.284 12 L HN -0.081 nan 8.230 nan 0.000 0.424 13 P HA 0.159 nan 4.420 nan 0.000 0.269 13 P C -2.095 175.205 177.300 0.001 0.000 1.215 13 P CA -1.055 62.049 63.100 0.006 0.000 0.780 13 P CB 0.046 31.749 31.700 0.006 0.000 0.898 14 P HA -0.233 nan 4.420 nan 0.000 0.222 14 P C 1.297 178.579 177.300 -0.031 0.000 1.157 14 P CA 2.261 65.358 63.100 -0.006 0.000 0.905 14 P CB -0.407 31.297 31.700 0.007 0.000 0.792 15 G N -2.049 106.731 108.800 -0.033 0.000 3.124 15 G HA2 -0.018 3.947 3.960 0.007 0.000 0.212 15 G HA3 -0.018 3.947 3.960 0.007 0.000 0.212 15 G C 0.059 174.927 174.900 -0.053 0.000 1.181 15 G CA 0.100 45.163 45.100 -0.061 0.000 0.803 15 G HN 0.220 nan 8.290 nan 0.000 0.529 16 T N 2.668 117.202 114.554 -0.034 0.000 2.737 16 T HA 0.296 4.650 4.350 0.007 0.000 0.296 16 T C 0.032 174.718 174.700 -0.022 0.000 0.922 16 T CA -0.345 61.742 62.100 -0.021 0.000 1.079 16 T CB 1.388 70.251 68.868 -0.008 0.000 0.892 16 T HN -0.171 nan 8.240 nan 0.000 0.514 17 L N 5.477 126.689 121.223 -0.019 0.000 2.375 17 L HA 0.352 4.696 4.340 0.007 0.000 0.276 17 L C -0.064 176.816 176.870 0.017 0.000 1.162 17 L CA -0.151 54.681 54.840 -0.014 0.000 0.991 17 L CB -0.793 41.253 42.059 -0.022 0.000 1.315 17 L HN 0.386 nan 8.230 nan 0.000 0.431 18 V N 2.962 122.892 119.914 0.027 0.000 2.495 18 V HA 0.293 4.417 4.120 0.007 0.000 0.298 18 V C -0.391 175.759 176.094 0.094 0.000 1.031 18 V CA -0.963 61.371 62.300 0.056 0.000 0.871 18 V CB 2.151 33.992 31.823 0.029 0.000 0.988 18 V HN 0.474 nan 8.190 nan 0.000 0.432 19 Y N 3.884 124.190 120.300 0.011 0.000 2.436 19 Y HA 0.332 4.887 4.550 0.007 0.000 0.343 19 Y C 1.383 177.294 175.900 0.018 0.000 1.008 19 Y CA -0.369 57.743 58.100 0.021 0.000 1.241 19 Y CB 1.345 39.846 38.460 0.069 0.000 1.153 19 Y HN 0.783 nan 8.280 nan 0.000 0.521 20 T N 1.852 116.139 114.554 -0.445 0.000 3.163 20 T HA 0.355 4.709 4.350 0.007 0.000 0.252 20 T C 0.995 175.342 174.700 -0.588 0.000 1.056 20 T CA 0.095 61.963 62.100 -0.386 0.000 0.947 20 T CB -0.365 68.364 68.868 -0.231 0.000 1.016 20 T HN 0.714 nan 8.240 nan 0.000 0.554 21 G N 1.923 109.885 108.800 -1.397 0.000 2.624 21 G HA2 0.431 4.395 3.960 0.007 0.000 0.217 21 G HA3 0.431 4.395 3.960 0.007 0.000 0.217 21 G C 0.590 175.234 174.900 -0.427 0.000 1.506 21 G CA 0.022 44.528 45.100 -0.991 0.000 1.072 21 G HN 0.470 nan 8.290 nan 0.000 0.568 22 K N -1.825 118.501 120.400 -0.124 0.000 2.613 22 K HA 0.103 4.427 4.320 0.007 0.000 0.209 22 K C -1.148 175.333 176.600 -0.198 0.000 1.556 22 K CA -0.236 55.935 56.287 -0.193 0.000 1.017 22 K CB 0.406 32.684 32.500 -0.370 0.000 1.291 22 K HN 0.374 nan 8.250 nan 0.000 0.629 23 Y N 2.089 122.560 120.300 0.286 0.000 2.385 23 Y HA 0.449 5.003 4.550 0.006 0.000 0.341 23 Y C 0.746 176.680 175.900 0.056 0.000 0.965 23 Y CA -0.695 57.499 58.100 0.157 0.000 1.180 23 Y CB 1.493 40.046 38.460 0.155 0.000 1.139 23 Y HN -0.093 nan 8.280 nan 0.000 0.502 24 R N 1.668 122.140 120.500 -0.046 0.000 2.565 24 R HA 0.123 4.467 4.340 0.007 0.000 0.347 24 R C 0.633 176.614 176.300 -0.532 0.000 1.010 24 R CA -0.022 55.713 56.100 -0.608 0.000 1.126 24 R CB 0.698 30.775 30.300 -0.371 0.000 1.331 24 R HN 0.701 nan 8.270 nan 0.000 0.552 25 E N 1.406 121.522 120.200 -0.140 0.000 1.997 25 E HA -0.094 4.260 4.350 0.007 0.000 0.196 25 E C 0.232 176.875 176.600 0.072 0.000 0.990 25 E CA 1.014 57.407 56.400 -0.012 0.000 0.845 25 E CB -0.008 29.731 29.700 0.065 0.000 0.795 25 E HN 0.077 nan 8.360 nan 0.000 0.479 26 D N -0.943 119.544 120.400 0.145 0.000 2.423 26 D HA 0.395 5.039 4.640 0.007 0.000 0.255 26 D C -1.254 175.266 176.300 0.368 0.000 1.174 26 D CA -0.385 53.732 54.000 0.195 0.000 1.008 26 D CB 0.851 41.710 40.800 0.099 0.000 1.101 26 D HN -0.089 nan 8.370 nan 0.000 0.516 27 F N 0.275 120.276 119.950 0.086 0.000 2.635 27 F HA 0.420 4.951 4.527 0.007 0.000 0.314 27 F C -1.538 174.252 175.800 -0.018 0.000 1.119 27 F CA -0.446 57.564 58.000 0.016 0.000 1.000 27 F CB 1.370 40.360 39.000 -0.016 0.000 1.278 27 F HN 0.288 nan 8.300 nan 0.000 0.446 28 E N 5.628 125.200 120.200 -1.047 0.000 2.400 28 E HA 0.467 4.821 4.350 0.007 0.000 0.285 28 E C -1.685 174.415 176.600 -0.834 0.000 1.005 28 E CA -0.582 55.356 56.400 -0.770 0.000 0.816 28 E CB 2.582 32.062 29.700 -0.366 0.000 1.220 28 E HN 0.634 nan 8.360 nan 0.000 0.426 29 I N 1.553 121.747 120.570 -0.626 0.000 2.750 29 I HA 0.443 4.617 4.170 0.007 0.000 0.308 29 I C -0.396 175.468 176.117 -0.423 0.000 1.016 29 I CA -0.495 60.525 61.300 -0.468 0.000 1.098 29 I CB 1.984 39.783 38.000 -0.336 0.000 1.279 29 I HN 0.421 nan 8.210 nan 0.000 0.454 30 E N 3.687 123.584 120.200 -0.504 0.000 2.367 30 E HA 0.406 4.761 4.350 0.007 0.000 0.292 30 E C -2.003 174.143 176.600 -0.757 0.000 0.900 30 E CA -0.381 55.665 56.400 -0.591 0.000 0.807 30 E CB 2.014 31.399 29.700 -0.526 0.000 1.337 30 E HN 0.310 nan 8.360 nan 0.000 0.394 31 V N 4.839 124.179 119.914 -0.957 0.000 2.713 31 V HA 0.567 4.691 4.120 0.007 0.000 0.307 31 V C 0.113 175.775 176.094 -0.721 0.000 1.052 31 V CA -0.466 61.264 62.300 -0.951 0.000 0.967 31 V CB 1.765 32.785 31.823 -1.339 0.000 1.019 31 V HN 0.751 nan 8.190 nan 0.000 0.459 32 M N 4.608 123.920 119.600 -0.479 0.000 2.149 32 M HA 0.362 4.846 4.480 0.007 0.000 0.273 32 M C -0.818 175.518 176.300 0.059 0.000 0.972 32 M CA -0.102 55.120 55.300 -0.130 0.000 0.984 32 M CB 1.585 34.171 32.600 -0.023 0.000 1.699 32 M HN 0.744 nan 8.290 nan 0.000 0.462 33 N N 3.940 122.695 118.700 0.091 0.000 2.400 33 N HA 0.615 5.359 4.740 0.007 0.000 0.288 33 N C -1.974 173.745 175.510 0.348 0.000 1.024 33 N CA -0.132 53.013 53.050 0.159 0.000 0.894 33 N CB 1.777 40.377 38.487 0.189 0.000 1.173 33 N HN 0.651 nan 8.380 nan 0.000 0.487 34 Y N 0.069 120.482 120.300 0.189 0.000 2.597 34 Y HA 0.620 5.174 4.550 0.007 0.000 0.340 34 Y C -1.038 174.952 175.900 0.151 0.000 1.097 34 Y CA -0.972 57.251 58.100 0.205 0.000 1.037 34 Y CB 0.942 39.512 38.460 0.184 0.000 1.305 34 Y HN 0.491 nan 8.280 nan 0.000 0.463 35 S N 1.294 117.181 115.700 0.312 0.000 2.705 35 S HA 0.405 4.879 4.470 0.007 0.000 0.280 35 S C 0.147 174.881 174.600 0.223 0.000 1.174 35 S CA -0.281 58.031 58.200 0.187 0.000 0.823 35 S CB 1.391 64.658 63.200 0.112 0.000 1.162 35 S HN 1.177 nan 8.310 nan 0.000 0.487 36 I N 1.422 122.079 120.570 0.145 0.000 2.194 36 I HA -0.151 4.023 4.170 0.007 0.000 0.246 36 I C 2.118 178.304 176.117 0.114 0.000 1.093 36 I CA 1.990 63.359 61.300 0.114 0.000 1.355 36 I CB -0.492 37.550 38.000 0.071 0.000 1.046 36 I HN 0.811 nan 8.210 nan 0.000 0.413 37 E N 0.302 120.569 120.200 0.112 0.000 2.014 37 E HA -0.089 4.265 4.350 0.007 0.000 0.190 37 E C 0.797 177.480 176.600 0.140 0.000 0.980 37 E CA 1.259 57.722 56.400 0.105 0.000 0.807 37 E CB -0.061 29.689 29.700 0.083 0.000 0.770 37 E HN 0.752 nan 8.360 nan 0.000 0.451 38 E N -0.473 119.826 120.200 0.166 0.000 2.445 38 E HA 0.470 4.824 4.350 0.007 0.000 0.273 38 E C -1.129 175.656 176.600 0.309 0.000 0.961 38 E CA -0.974 55.551 56.400 0.207 0.000 0.807 38 E CB 1.469 31.241 29.700 0.121 0.000 1.362 38 E HN 0.061 nan 8.360 nan 0.000 0.453 39 F N -0.447 119.574 119.950 0.118 0.000 2.591 39 F HA 0.663 5.195 4.527 0.007 0.000 0.309 39 F C -1.350 174.521 175.800 0.119 0.000 1.098 39 F CA -0.871 57.215 58.000 0.145 0.000 0.937 39 F CB 1.691 40.769 39.000 0.130 0.000 1.250 39 F HN 0.663 nan 8.300 nan 0.000 0.447 40 R N 2.667 123.122 120.500 -0.075 0.000 2.803 40 R HA 0.815 5.160 4.340 0.007 0.000 0.276 40 R C -1.785 174.532 176.300 0.028 0.000 0.978 40 R CA -0.856 55.132 56.100 -0.187 0.000 0.939 40 R CB 2.481 32.799 30.300 0.030 0.000 1.179 40 R HN 0.902 nan 8.270 nan 0.000 0.472 41 E N 1.723 121.936 120.200 0.021 0.000 2.347 41 E HA 0.499 4.853 4.350 0.007 0.000 0.285 41 E C -1.412 175.253 176.600 0.109 0.000 0.925 41 E CA -0.996 55.428 56.400 0.040 0.000 0.779 41 E CB 1.539 31.314 29.700 0.125 0.000 1.233 41 E HN 0.598 nan 8.360 nan 0.000 0.414 42 F N -0.330 119.556 119.950 -0.107 0.000 2.686 42 F HA 0.683 5.215 4.527 0.007 0.000 0.311 42 F C -1.522 174.196 175.800 -0.137 0.000 1.128 42 F CA -1.160 56.782 58.000 -0.097 0.000 0.946 42 F CB 1.544 40.508 39.000 -0.059 0.000 1.336 42 F HN 0.299 nan 8.300 nan 0.000 0.457 43 K N 0.888 121.333 120.400 0.074 0.000 2.203 43 K HA 0.743 5.068 4.320 0.007 0.000 0.251 43 K C -0.877 175.808 176.600 0.141 0.000 0.944 43 K CA -0.925 55.337 56.287 -0.042 0.000 0.829 43 K CB 2.185 34.632 32.500 -0.087 0.000 1.125 43 K HN 0.890 nan 8.250 nan 0.000 0.430 44 T N -1.280 113.303 114.554 0.049 0.000 2.787 44 T HA 0.318 4.673 4.350 0.007 0.000 0.297 44 T C -0.323 174.371 174.700 -0.010 0.000 1.221 44 T CA -0.426 61.731 62.100 0.094 0.000 1.006 44 T CB 1.554 70.558 68.868 0.227 0.000 1.328 44 T HN 0.699 nan 8.240 nan 0.000 0.509 45 T N -0.750 113.842 114.554 0.064 0.000 3.170 45 T HA 0.331 4.685 4.350 0.007 0.000 0.288 45 T C -0.377 174.480 174.700 0.263 0.000 0.992 45 T CA -0.167 62.034 62.100 0.169 0.000 0.909 45 T CB -0.163 68.857 68.868 0.254 0.000 1.133 45 T HN 0.550 nan 8.240 nan 0.000 0.530 46 D N 0.905 121.396 120.400 0.152 0.000 2.349 46 D HA 0.365 5.009 4.640 0.007 0.000 0.232 46 D C 1.235 177.604 176.300 0.115 0.000 1.071 46 D CA -0.675 53.397 54.000 0.120 0.000 0.832 46 D CB 1.949 42.791 40.800 0.071 0.000 1.086 46 D HN -0.062 nan 8.370 nan 0.000 0.504 47 V N 4.334 124.313 119.914 0.109 0.000 2.379 47 V HA -0.120 4.004 4.120 0.007 0.000 0.245 47 V C 1.568 177.685 176.094 0.038 0.000 1.044 47 V CA 1.510 63.862 62.300 0.087 0.000 1.036 47 V CB -0.375 31.501 31.823 0.087 0.000 0.664 47 V HN 0.592 nan 8.190 nan 0.000 0.453 48 E N 1.047 121.250 120.200 0.005 0.000 2.333 48 E HA -0.173 4.181 4.350 0.007 0.000 0.200 48 E C 2.358 178.941 176.600 -0.028 0.000 1.010 48 E CA 1.502 57.872 56.400 -0.049 0.000 0.841 48 E CB -0.496 29.178 29.700 -0.045 0.000 0.757 48 E HN 0.876 nan 8.360 nan 0.000 0.508 49 S N 0.325 116.051 115.700 0.044 0.000 2.461 49 S HA -0.074 4.400 4.470 0.007 0.000 0.228 49 S C 2.104 176.851 174.600 0.245 0.000 1.005 49 S CA 0.919 59.176 58.200 0.096 0.000 0.942 49 S CB -0.274 62.988 63.200 0.104 0.000 0.776 49 S HN 0.210 nan 8.310 nan 0.000 0.514 50 V N -0.486 119.577 119.914 0.248 0.000 3.307 50 V HA 0.298 4.423 4.120 0.007 0.000 0.253 50 V C 2.060 178.358 176.094 0.339 0.000 1.149 50 V CA 0.408 62.946 62.300 0.396 0.000 1.112 50 V CB -0.914 31.015 31.823 0.176 0.000 0.777 50 V HN 0.452 nan 8.190 nan 0.000 0.464 51 L N 0.752 122.001 121.223 0.042 0.000 2.042 51 L HA -0.045 4.299 4.340 0.007 0.000 0.210 51 L C 0.366 177.172 176.870 -0.108 0.000 1.076 51 L CA 1.965 56.652 54.840 -0.255 0.000 0.749 51 L CB -2.423 39.060 42.059 -0.959 0.000 0.893 51 L HN 0.334 nan 8.230 nan 0.000 0.432 52 P HA -0.232 nan 4.420 nan 0.000 0.217 52 P C 1.527 178.816 177.300 -0.019 0.000 1.151 52 P CA 1.701 64.764 63.100 -0.061 0.000 0.849 52 P CB -0.203 31.374 31.700 -0.205 0.000 0.787 53 F N 0.138 120.148 119.950 0.100 0.000 2.373 53 F HA -0.084 4.447 4.527 0.007 0.000 0.300 53 F C 2.707 178.600 175.800 0.155 0.000 1.080 53 F CA 0.872 58.950 58.000 0.131 0.000 1.417 53 F CB -0.862 38.228 39.000 0.151 0.000 1.070 53 F HN -0.142 nan 8.300 nan 0.000 0.546 54 R N 0.542 121.209 120.500 0.278 0.000 2.185 54 R HA -0.198 4.146 4.340 0.007 0.000 0.247 54 R C 0.501 176.854 176.300 0.088 0.000 1.159 54 R CA 1.884 58.031 56.100 0.079 0.000 0.988 54 R CB -0.272 29.822 30.300 -0.343 0.000 0.871 54 R HN 0.193 nan 8.270 nan 0.000 0.458 55 D N -0.276 120.171 120.400 0.080 0.000 2.440 55 D HA 0.107 4.751 4.640 0.007 0.000 0.216 55 D C -0.296 176.038 176.300 0.056 0.000 1.150 55 D CA 0.033 54.059 54.000 0.043 0.000 0.832 55 D CB 0.692 41.493 40.800 0.003 0.000 0.992 55 D HN -0.019 nan 8.370 nan 0.000 0.502 56 S N 0.342 116.105 115.700 0.105 0.000 2.550 56 S HA -0.015 4.459 4.470 0.007 0.000 0.285 56 S C 1.562 176.206 174.600 0.073 0.000 1.326 56 S CA 0.177 58.441 58.200 0.105 0.000 1.037 56 S CB 0.775 64.085 63.200 0.184 0.000 0.838 56 S HN 0.342 nan 8.310 nan 0.000 0.519 57 S N 0.511 116.243 115.700 0.053 0.000 2.535 57 S HA 0.100 4.575 4.470 0.007 0.000 0.214 57 S C 0.629 175.248 174.600 0.032 0.000 0.980 57 S CA 0.095 58.320 58.200 0.040 0.000 0.907 57 S CB -0.173 63.045 63.200 0.030 0.000 0.790 57 S HN 0.806 nan 8.310 nan 0.000 0.510 58 T N -0.033 114.542 114.554 0.035 0.000 2.855 58 T HA 0.616 4.971 4.350 0.007 0.000 0.281 58 T C -3.371 171.290 174.700 -0.066 0.000 1.007 58 T CA -2.619 59.472 62.100 -0.014 0.000 1.009 58 T CB 1.227 70.097 68.868 0.003 0.000 0.983 58 T HN -0.180 nan 8.240 nan 0.000 0.455 59 P HA 0.144 nan 4.420 nan 0.000 0.263 59 P C -0.525 176.589 177.300 -0.310 0.000 1.168 59 P CA 0.356 63.252 63.100 -0.340 0.000 0.759 59 P CB 0.199 31.451 31.700 -0.746 0.000 0.782 60 T N 2.562 117.073 114.554 -0.071 0.000 2.912 60 T HA 0.388 4.742 4.350 0.007 0.000 0.299 60 T C -1.644 173.135 174.700 0.131 0.000 1.052 60 T CA -0.366 61.744 62.100 0.017 0.000 0.996 60 T CB 1.078 69.968 68.868 0.036 0.000 1.070 60 T HN 0.347 nan 8.240 nan 0.000 0.465 61 W N 5.119 126.355 121.300 -0.106 0.000 2.453 61 W HA 0.603 5.268 4.660 0.007 0.000 0.298 61 W C -1.734 174.632 176.519 -0.255 0.000 0.983 61 W CA -2.255 55.008 57.345 -0.136 0.000 1.600 61 W CB -0.420 28.999 29.460 -0.068 0.000 1.430 61 W HN 0.557 nan 8.180 nan 0.000 0.422 62 I N 5.706 126.220 120.570 -0.094 0.000 2.396 62 I HA 0.039 4.214 4.170 0.007 0.000 0.289 62 I C 0.379 176.285 176.117 -0.352 0.000 1.056 62 I CA 0.108 61.211 61.300 -0.329 0.000 1.365 62 I CB 0.405 38.234 38.000 -0.285 0.000 1.407 62 I HN 0.299 nan 8.210 nan 0.000 0.509 63 N N 8.358 126.746 118.700 -0.520 0.000 2.564 63 N HA 0.391 5.135 4.740 0.007 0.000 0.248 63 N C -0.928 174.337 175.510 -0.407 0.000 0.986 63 N CA -0.434 52.362 53.050 -0.424 0.000 0.921 63 N CB 0.686 38.867 38.487 -0.509 0.000 1.136 63 N HN 0.438 nan 8.380 nan 0.000 0.509 64 I N 2.426 122.748 120.570 -0.413 0.000 2.337 64 I HA 0.175 4.349 4.170 0.007 0.000 0.291 64 I C 0.151 176.154 176.117 -0.191 0.000 1.046 64 I CA -0.063 61.040 61.300 -0.327 0.000 1.324 64 I CB 0.898 38.714 38.000 -0.307 0.000 1.409 64 I HN 0.325 nan 8.210 nan 0.000 0.494 65 T N 4.332 118.757 114.554 -0.216 0.000 2.794 65 T HA 0.600 4.954 4.350 0.007 0.000 0.280 65 T C 0.308 174.995 174.700 -0.021 0.000 0.987 65 T CA -0.567 61.472 62.100 -0.101 0.000 0.993 65 T CB 1.560 70.354 68.868 -0.124 0.000 0.939 65 T HN 0.994 nan 8.240 nan 0.000 0.449 66 G N 2.613 111.456 108.800 0.072 0.000 2.963 66 G HA2 -0.153 3.811 3.960 0.007 0.000 0.262 66 G HA3 -0.153 3.811 3.960 0.007 0.000 0.262 66 G C 0.304 175.186 174.900 -0.030 0.000 1.043 66 G CA -0.190 44.995 45.100 0.142 0.000 1.223 66 G HN 0.988 nan 8.290 nan 0.000 0.574 67 I N -1.203 119.312 120.570 -0.091 0.000 3.735 67 I HA 0.191 4.365 4.170 0.007 0.000 0.310 67 I C 1.857 177.724 176.117 -0.418 0.000 1.270 67 I CA 0.631 61.854 61.300 -0.129 0.000 1.207 67 I CB -0.578 37.447 38.000 0.043 0.000 1.013 67 I HN 0.530 nan 8.210 nan 0.000 0.452 68 H N -0.241 118.454 119.070 -0.625 0.000 2.489 68 H HA 0.142 4.702 4.556 0.007 0.000 0.293 68 H C 0.986 176.181 175.328 -0.222 0.000 1.066 68 H CA 0.354 56.011 56.048 -0.651 0.000 1.305 68 H CB -0.318 29.154 29.762 -0.484 0.000 1.386 68 H HN 0.115 nan 8.280 nan 0.000 0.551 69 R N 2.451 122.532 120.500 -0.699 0.000 3.688 69 R HA -0.010 4.334 4.340 0.007 0.000 0.194 69 R C 1.040 177.210 176.300 -0.216 0.000 1.677 69 R CA 0.713 56.528 56.100 -0.474 0.000 1.351 69 R CB -0.745 29.136 30.300 -0.698 0.000 1.338 69 R HN 0.726 nan 8.270 nan 0.000 0.731 70 T N -1.719 112.767 114.554 -0.114 0.000 2.803 70 T HA -0.206 4.148 4.350 0.007 0.000 0.269 70 T C 1.349 176.023 174.700 -0.043 0.000 1.052 70 T CA 1.672 63.747 62.100 -0.043 0.000 1.136 70 T CB -0.015 68.855 68.868 0.003 0.000 0.864 70 T HN 0.501 nan 8.240 nan 0.000 0.467 71 D N 1.331 121.691 120.400 -0.067 0.000 2.158 71 D HA -0.122 4.523 4.640 0.007 0.000 0.197 71 D C 2.144 178.423 176.300 -0.034 0.000 0.995 71 D CA 1.229 55.197 54.000 -0.053 0.000 0.846 71 D CB -0.671 40.082 40.800 -0.078 0.000 0.941 71 D HN 0.479 nan 8.370 nan 0.000 0.456 72 V N 1.119 121.002 119.914 -0.051 0.000 2.307 72 V HA -0.191 3.934 4.120 0.007 0.000 0.245 72 V C 2.951 179.096 176.094 0.085 0.000 1.045 72 V CA 0.984 63.297 62.300 0.021 0.000 1.024 72 V CB -0.341 31.519 31.823 0.062 0.000 0.651 72 V HN 0.093 nan 8.190 nan 0.000 0.449 73 V N -0.148 119.817 119.914 0.084 0.000 2.343 73 V HA -0.347 3.777 4.120 0.007 0.000 0.247 73 V C 2.454 178.584 176.094 0.059 0.000 1.051 73 V CA 2.427 64.798 62.300 0.118 0.000 1.036 73 V CB -0.624 31.221 31.823 0.038 0.000 0.654 73 V HN 0.634 nan 8.190 nan 0.000 0.451 74 Q N -0.094 119.719 119.800 0.023 0.000 2.084 74 Q HA -0.292 4.053 4.340 0.007 0.000 0.202 74 Q C 2.378 178.412 176.000 0.057 0.000 0.978 74 Q CA 2.126 57.939 55.803 0.017 0.000 0.844 74 Q CB -0.073 28.668 28.738 0.004 0.000 0.898 74 Q HN 0.498 nan 8.270 nan 0.000 0.426 75 R N -0.368 120.174 120.500 0.070 0.000 2.066 75 R HA -0.094 4.250 4.340 0.007 0.000 0.232 75 R C 2.073 178.476 176.300 0.172 0.000 1.131 75 R CA 1.746 57.904 56.100 0.096 0.000 0.955 75 R CB -0.678 29.657 30.300 0.059 0.000 0.851 75 R HN 0.203 nan 8.270 nan 0.000 0.432 76 V N 0.275 120.302 119.914 0.188 0.000 2.407 76 V HA -0.131 3.993 4.120 0.007 0.000 0.248 76 V C 2.253 178.558 176.094 0.351 0.000 1.055 76 V CA 2.012 64.494 62.300 0.303 0.000 1.049 76 V CB -1.140 30.813 31.823 0.216 0.000 0.662 76 V HN 0.647 nan 8.190 nan 0.000 0.455 77 G N -0.158 108.751 108.800 0.183 0.000 2.511 77 G HA2 -0.260 3.704 3.960 0.007 0.000 0.216 77 G HA3 -0.260 3.704 3.960 0.007 0.000 0.216 77 G C 1.422 176.385 174.900 0.106 0.000 1.218 77 G CA 1.016 46.163 45.100 0.078 0.000 0.788 77 G HN 0.559 nan 8.290 nan 0.000 0.560 78 E N -0.409 119.856 120.200 0.109 0.000 2.070 78 E HA -0.165 4.189 4.350 0.007 0.000 0.197 78 E C 2.130 178.812 176.600 0.136 0.000 1.004 78 E CA 1.079 57.537 56.400 0.098 0.000 0.805 78 E CB -0.289 29.465 29.700 0.091 0.000 0.744 78 E HN 0.434 nan 8.360 nan 0.000 0.451 79 F N 0.070 120.062 119.950 0.069 0.000 2.171 79 F HA -0.152 4.379 4.527 0.007 0.000 0.300 79 F C 1.559 177.317 175.800 -0.070 0.000 1.090 79 F CA 1.323 59.324 58.000 0.002 0.000 1.293 79 F CB -0.018 38.987 39.000 0.008 0.000 1.013 79 F HN -0.075 nan 8.300 nan 0.000 0.486 80 F N 0.279 120.291 119.950 0.104 0.000 2.811 80 F HA 0.241 4.772 4.527 0.007 0.000 0.301 80 F C 1.729 177.456 175.800 -0.122 0.000 1.151 80 F CA 0.620 58.611 58.000 -0.015 0.000 1.412 80 F CB -0.371 38.640 39.000 0.018 0.000 1.113 80 F HN 0.076 nan 8.300 nan 0.000 0.579 81 G N 1.663 110.475 108.800 0.020 0.000 2.225 81 G HA2 -0.313 3.651 3.960 0.007 0.000 0.264 81 G HA3 -0.313 3.651 3.960 0.007 0.000 0.264 81 G C -0.018 174.826 174.900 -0.094 0.000 1.060 81 G CA -0.292 44.791 45.100 -0.028 0.000 0.833 81 G HN 0.319 nan 8.290 nan 0.000 0.498 82 I N 0.709 121.164 120.570 -0.191 0.000 2.342 82 I HA 0.244 4.418 4.170 0.007 0.000 0.291 82 I C 1.077 177.095 176.117 -0.167 0.000 1.010 82 I CA -1.179 59.875 61.300 -0.411 0.000 1.308 82 I CB 0.784 38.464 38.000 -0.534 0.000 1.400 82 I HN 0.262 nan 8.210 nan 0.000 0.488 83 H N 9.411 128.344 119.070 -0.227 0.000 3.094 83 H HA 0.018 4.578 4.556 0.007 0.000 0.320 83 H C -1.855 173.373 175.328 -0.167 0.000 1.000 83 H CA -1.554 54.401 56.048 -0.155 0.000 1.413 83 H CB 0.805 30.481 29.762 -0.143 0.000 1.405 83 H HN 0.317 nan 8.280 nan 0.000 0.586 84 P HA -0.166 nan 4.420 nan 0.000 0.218 84 P C 1.650 178.689 177.300 -0.436 0.000 1.146 84 P CA 1.110 64.019 63.100 -0.317 0.000 0.813 84 P CB 0.206 31.787 31.700 -0.198 0.000 0.778 85 L N -1.515 119.237 121.223 -0.784 0.000 2.093 85 L HA -0.129 4.215 4.340 0.007 0.000 0.208 85 L C 2.273 178.985 176.870 -0.264 0.000 1.085 85 L CA 1.215 55.796 54.840 -0.431 0.000 0.755 85 L CB -0.757 41.098 42.059 -0.340 0.000 0.904 85 L HN -0.102 nan 8.230 nan 0.000 0.435 86 V N 0.032 119.737 119.914 -0.348 0.000 2.270 86 V HA -0.283 3.841 4.120 0.007 0.000 0.245 86 V C 2.405 178.205 176.094 -0.490 0.000 1.043 86 V CA 1.493 63.495 62.300 -0.496 0.000 1.014 86 V CB -0.405 30.964 31.823 -0.757 0.000 0.645 86 V HN 0.328 nan 8.190 nan 0.000 0.447 87 L N 0.002 120.976 121.223 -0.415 0.000 2.051 87 L HA -0.290 4.054 4.340 0.007 0.000 0.214 87 L C 2.637 179.371 176.870 -0.226 0.000 1.076 87 L CA 2.296 56.934 54.840 -0.337 0.000 0.758 87 L CB -0.663 41.248 42.059 -0.248 0.000 0.890 87 L HN 0.472 nan 8.230 nan 0.000 0.433 88 E N 0.201 120.296 120.200 -0.174 0.000 2.077 88 E HA -0.248 4.106 4.350 0.007 0.000 0.193 88 E C 1.676 178.243 176.600 -0.055 0.000 0.989 88 E CA 1.529 57.871 56.400 -0.097 0.000 0.800 88 E CB 0.093 29.742 29.700 -0.084 0.000 0.746 88 E HN 0.450 nan 8.360 nan 0.000 0.452 89 D N 0.571 120.951 120.400 -0.033 0.000 2.149 89 D HA -0.164 4.480 4.640 0.007 0.000 0.198 89 D C 2.009 178.370 176.300 0.102 0.000 0.990 89 D CA 0.855 54.907 54.000 0.088 0.000 0.839 89 D CB -0.235 40.728 40.800 0.273 0.000 0.948 89 D HN 0.338 nan 8.370 nan 0.000 0.460 90 I N 0.289 120.860 120.570 0.001 0.000 2.208 90 I HA -0.250 3.924 4.170 0.007 0.000 0.245 90 I C 2.057 178.167 176.117 -0.011 0.000 1.097 90 I CA 0.983 62.249 61.300 -0.056 0.000 1.363 90 I CB -0.145 37.614 38.000 -0.401 0.000 1.051 90 I HN -0.006 nan 8.210 nan 0.000 0.413 91 L N -0.336 120.881 121.223 -0.011 0.000 2.509 91 L HA 0.047 4.391 4.340 0.007 0.000 0.222 91 L C 0.975 177.875 176.870 0.051 0.000 1.123 91 L CA 0.057 54.950 54.840 0.089 0.000 0.856 91 L CB -0.416 41.692 42.059 0.082 0.000 0.985 91 L HN 0.218 nan 8.230 nan 0.000 0.456 92 N N 0.959 119.645 118.700 -0.024 0.000 2.414 92 N HA 0.173 4.917 4.740 0.007 0.000 0.256 92 N C 0.315 175.721 175.510 -0.174 0.000 1.029 92 N CA 0.129 53.109 53.050 -0.118 0.000 0.948 92 N CB 2.174 40.623 38.487 -0.065 0.000 1.102 92 N HN 0.007 nan 8.380 nan 0.000 0.496 93 V N 3.416 123.077 119.914 -0.422 0.000 3.514 93 V HA 0.131 4.255 4.120 0.007 0.000 0.301 93 V C -0.098 175.780 176.094 -0.359 0.000 1.346 93 V CA 0.507 62.587 62.300 -0.367 0.000 1.156 93 V CB -0.495 31.176 31.823 -0.254 0.000 1.029 93 V HN 0.607 nan 8.190 nan 0.000 0.428 94 H N 0.871 119.951 119.070 0.016 0.000 2.970 94 H HA 0.798 5.358 4.556 0.007 0.000 0.315 94 H C -1.200 174.147 175.328 0.031 0.000 0.992 94 H CA -0.371 55.689 56.048 0.021 0.000 1.363 94 H CB 1.304 31.071 29.762 0.008 0.000 1.532 94 H HN 0.576 nan 8.280 nan 0.000 0.514 95 Q N 2.001 121.874 119.800 0.121 0.000 2.593 95 Q HA 0.100 4.444 4.340 0.007 0.000 0.242 95 Q C -0.782 175.260 176.000 0.070 0.000 0.944 95 Q CA -0.731 55.120 55.803 0.080 0.000 1.041 95 Q CB 2.640 31.408 28.738 0.051 0.000 1.588 95 Q HN 0.609 nan 8.270 nan 0.000 0.464 96 R N 3.308 123.848 120.500 0.066 0.000 2.481 96 R HA 0.006 4.350 4.340 0.007 0.000 0.291 96 R C -2.314 174.005 176.300 0.031 0.000 0.934 96 R CA 0.082 56.217 56.100 0.058 0.000 1.116 96 R CB 0.201 30.532 30.300 0.053 0.000 0.895 96 R HN 0.229 nan 8.270 nan 0.000 0.410 97 P HA -0.002 nan 4.420 nan 0.000 0.267 97 P C -1.195 176.081 177.300 -0.039 0.000 1.201 97 P CA 0.412 63.508 63.100 -0.007 0.000 0.775 97 P CB 0.528 32.244 31.700 0.028 0.000 0.854 98 K N -0.776 119.557 120.400 -0.112 0.000 2.658 98 K HA 0.649 4.973 4.320 0.007 0.000 0.293 98 K C -1.934 174.526 176.600 -0.233 0.000 1.026 98 K CA -1.007 55.199 56.287 -0.135 0.000 0.871 98 K CB 0.829 33.267 32.500 -0.103 0.000 1.524 98 K HN 0.038 nan 8.250 nan 0.000 0.400 99 V N 0.522 120.291 119.914 -0.242 0.000 2.656 99 V HA 0.494 4.618 4.120 0.007 0.000 0.307 99 V C -1.033 174.822 176.094 -0.399 0.000 1.051 99 V CA -0.701 61.370 62.300 -0.381 0.000 0.893 99 V CB 1.523 33.067 31.823 -0.465 0.000 0.999 99 V HN 0.803 nan 8.190 nan 0.000 0.426 100 E N 2.949 122.939 120.200 -0.350 0.000 2.272 100 E HA 0.615 4.969 4.350 0.007 0.000 0.269 100 E C -1.856 174.470 176.600 -0.456 0.000 0.877 100 E CA -0.587 55.621 56.400 -0.320 0.000 0.755 100 E CB 2.722 32.419 29.700 -0.005 0.000 1.192 100 E HN 0.536 nan 8.360 nan 0.000 0.422 101 F N 2.374 122.117 119.950 -0.344 0.000 2.411 101 F HA 0.455 4.986 4.527 0.006 0.000 0.352 101 F C -0.374 175.106 175.800 -0.535 0.000 1.123 101 F CA -0.511 57.332 58.000 -0.262 0.000 1.044 101 F CB 0.577 39.465 39.000 -0.186 0.000 1.135 101 F HN 0.355 nan 8.300 nan 0.000 0.461 102 F N 0.925 120.791 119.950 -0.140 0.000 2.613 102 F HA 0.388 4.920 4.527 0.007 0.000 0.342 102 F C 1.534 177.206 175.800 -0.213 0.000 1.066 102 F CA -0.887 56.933 58.000 -0.299 0.000 1.002 102 F CB 0.669 39.190 39.000 -0.798 0.000 1.319 102 F HN 0.330 nan 8.300 nan 0.000 0.495 103 E N 0.767 121.002 120.200 0.058 0.000 2.110 103 E HA -0.285 4.069 4.350 0.007 0.000 0.225 103 E C 0.469 177.118 176.600 0.081 0.000 1.063 103 E CA 2.195 58.629 56.400 0.056 0.000 0.906 103 E CB -0.477 29.268 29.700 0.075 0.000 0.795 103 E HN 0.560 nan 8.360 nan 0.000 0.479 104 N N -1.042 117.736 118.700 0.130 0.000 2.351 104 N HA 0.165 4.909 4.740 0.007 0.000 0.254 104 N C -1.008 174.742 175.510 0.400 0.000 1.241 104 N CA -0.149 53.041 53.050 0.232 0.000 0.883 104 N CB 0.621 39.258 38.487 0.250 0.000 1.202 104 N HN 0.194 nan 8.380 nan 0.000 0.512 105 Y N -4.150 116.290 120.300 0.233 0.000 2.638 105 Y HA 0.532 5.086 4.550 0.007 0.000 0.334 105 Y C -1.663 174.442 175.900 0.342 0.000 1.182 105 Y CA -1.516 56.729 58.100 0.242 0.000 1.102 105 Y CB 0.456 39.020 38.460 0.173 0.000 1.343 105 Y HN -0.297 nan 8.280 nan 0.000 0.463 106 V N 3.442 123.604 119.914 0.412 0.000 2.472 106 V HA 0.498 4.623 4.120 0.007 0.000 0.290 106 V C -0.922 175.428 176.094 0.426 0.000 1.037 106 V CA -0.515 61.971 62.300 0.310 0.000 0.908 106 V CB 1.446 33.396 31.823 0.211 0.000 0.985 106 V HN 0.679 nan 8.190 nan 0.000 0.454 107 F N 6.021 126.068 119.950 0.162 0.000 2.520 107 F HA 0.802 5.333 4.527 0.008 0.000 0.322 107 F C -0.667 175.147 175.800 0.025 0.000 1.103 107 F CA -1.556 56.551 58.000 0.178 0.000 0.926 107 F CB 1.261 40.455 39.000 0.324 0.000 1.154 107 F HN 0.328 nan 8.300 nan 0.000 0.453 108 I N 6.110 126.396 120.570 -0.473 0.000 2.619 108 I HA 0.488 4.662 4.170 0.007 0.000 0.292 108 I C -1.369 174.403 176.117 -0.574 0.000 1.100 108 I CA -1.132 59.879 61.300 -0.483 0.000 1.043 108 I CB 2.285 40.185 38.000 -0.167 0.000 1.239 108 I HN 0.261 nan 8.210 nan 0.000 0.420 109 V N 6.553 126.181 119.914 -0.476 0.000 2.540 109 V HA 0.604 4.728 4.120 0.007 0.000 0.302 109 V C -0.254 175.780 176.094 -0.101 0.000 1.035 109 V CA -0.474 61.667 62.300 -0.264 0.000 0.873 109 V CB 1.930 33.603 31.823 -0.249 0.000 0.992 109 V HN 0.486 nan 8.190 nan 0.000 0.428 110 L N 3.749 124.963 121.223 -0.015 0.000 2.359 110 L HA 0.739 5.083 4.340 0.007 0.000 0.256 110 L C -0.585 176.307 176.870 0.038 0.000 1.026 110 L CA -1.032 53.833 54.840 0.042 0.000 0.828 110 L CB 2.439 44.553 42.059 0.092 0.000 1.406 110 L HN 0.394 nan 8.230 nan 0.000 0.413 111 K N 1.625 122.053 120.400 0.046 0.000 2.166 111 K HA 0.674 4.998 4.320 0.007 0.000 0.245 111 K C -1.124 175.397 176.600 -0.133 0.000 0.967 111 K CA -0.511 55.707 56.287 -0.114 0.000 0.863 111 K CB 2.247 34.582 32.500 -0.275 0.000 1.107 111 K HN 0.577 nan 8.250 nan 0.000 0.436 112 M N 2.434 121.830 119.600 -0.341 0.000 2.090 112 M HA 0.362 4.847 4.480 0.007 0.000 0.277 112 M C -1.651 174.414 176.300 -0.391 0.000 0.935 112 M CA -0.518 54.592 55.300 -0.317 0.000 0.966 112 M CB 0.683 33.166 32.600 -0.196 0.000 1.635 112 M HN 0.391 nan 8.290 nan 0.000 0.446 113 F N 1.403 121.209 119.950 -0.241 0.000 2.378 113 F HA 0.635 5.168 4.527 0.010 0.000 0.325 113 F C 0.563 176.309 175.800 -0.091 0.000 1.097 113 F CA -0.146 57.779 58.000 -0.124 0.000 1.079 113 F CB 1.967 40.902 39.000 -0.109 0.000 1.240 113 F HN 0.339 nan 8.300 nan 0.000 0.519 114 T N 1.416 116.106 114.554 0.227 0.000 2.879 114 T HA 0.257 4.612 4.350 0.007 0.000 0.290 114 T C -1.901 172.932 174.700 0.222 0.000 0.993 114 T CA -0.469 61.719 62.100 0.147 0.000 0.975 114 T CB 0.605 69.518 68.868 0.074 0.000 0.981 114 T HN 0.349 nan 8.240 nan 0.000 0.439 115 Y N 3.013 123.341 120.300 0.047 0.000 2.328 115 Y HA 0.470 5.026 4.550 0.009 0.000 0.337 115 Y C -0.367 175.546 175.900 0.021 0.000 0.966 115 Y CA -1.488 56.633 58.100 0.034 0.000 1.136 115 Y CB 1.010 39.479 38.460 0.015 0.000 1.170 115 Y HN 0.525 nan 8.280 nan 0.000 0.470 116 D N 5.483 125.616 120.400 -0.446 0.000 2.316 116 D HA 0.169 4.813 4.640 0.007 0.000 0.245 116 D C -0.401 175.485 176.300 -0.689 0.000 1.171 116 D CA -0.137 53.617 54.000 -0.410 0.000 0.856 116 D CB 0.638 41.276 40.800 -0.271 0.000 1.090 116 D HN 0.555 nan 8.370 nan 0.000 0.476 117 K N 2.533 122.719 120.400 -0.357 0.000 2.156 117 K HA 0.047 4.371 4.320 0.007 0.000 0.242 117 K C 1.541 177.992 176.600 -0.248 0.000 1.033 117 K CA 0.546 56.715 56.287 -0.196 0.000 0.878 117 K CB 0.405 32.907 32.500 0.005 0.000 1.057 117 K HN 0.761 nan 8.250 nan 0.000 0.505 118 N N -0.672 117.917 118.700 -0.185 0.000 2.309 118 N HA -0.321 4.423 4.740 0.007 0.000 0.227 118 N C -0.012 175.052 175.510 -0.742 0.000 0.815 118 N CA 1.635 54.466 53.050 -0.366 0.000 2.729 118 N CB -1.008 37.393 38.487 -0.144 0.000 0.821 118 N HN 0.323 nan 8.380 nan 0.000 0.479 119 L N 3.370 124.275 121.223 -0.530 0.000 2.397 119 L HA 0.361 4.705 4.340 0.007 0.000 0.263 119 L C -0.633 175.964 176.870 -0.456 0.000 1.136 119 L CA -0.874 53.689 54.840 -0.462 0.000 1.019 119 L CB -0.512 41.400 42.059 -0.246 0.000 1.352 119 L HN 0.140 nan 8.230 nan 0.000 0.420 120 H N 2.640 121.637 119.070 -0.121 0.000 3.356 120 H HA 0.444 5.006 4.556 0.009 0.000 0.260 120 H C -0.180 175.105 175.328 -0.073 0.000 1.570 120 H CA 0.131 56.104 56.048 -0.125 0.000 1.547 120 H CB -0.255 29.540 29.762 0.055 0.000 1.774 120 H HN 0.660 nan 8.280 nan 0.000 0.542 121 E N 2.874 122.960 120.200 -0.190 0.000 2.352 121 E HA 0.416 4.770 4.350 0.007 0.000 0.280 121 E C -1.854 174.736 176.600 -0.016 0.000 0.930 121 E CA -1.209 55.174 56.400 -0.030 0.000 0.765 121 E CB 1.329 30.997 29.700 -0.053 0.000 1.219 121 E HN 0.437 nan 8.360 nan 0.000 0.434 122 L N 1.624 122.946 121.223 0.164 0.000 2.409 122 L HA 0.716 5.060 4.340 0.007 0.000 0.272 122 L C -1.084 175.929 176.870 0.239 0.000 0.980 122 L CA -0.497 54.493 54.840 0.251 0.000 0.826 122 L CB 1.729 44.009 42.059 0.370 0.000 1.268 122 L HN 0.538 nan 8.230 nan 0.000 0.407 123 E N 2.919 123.258 120.200 0.232 0.000 2.222 123 E HA 0.606 4.961 4.350 0.007 0.000 0.267 123 E C -0.856 175.886 176.600 0.237 0.000 0.963 123 E CA -0.741 55.793 56.400 0.224 0.000 0.837 123 E CB 2.083 31.893 29.700 0.185 0.000 1.183 123 E HN 0.769 nan 8.360 nan 0.000 0.403 124 S N 0.009 115.778 115.700 0.115 0.000 2.634 124 S HA 0.549 5.023 4.470 0.007 0.000 0.296 124 S C -0.583 173.965 174.600 -0.086 0.000 1.104 124 S CA -0.899 57.191 58.200 -0.183 0.000 0.920 124 S CB 2.529 65.355 63.200 -0.623 0.000 1.111 124 S HN 0.556 nan 8.310 nan 0.000 0.493 125 E N 0.165 120.255 120.200 -0.182 0.000 2.266 125 E HA 0.296 4.650 4.350 0.007 0.000 0.268 125 E C -1.224 175.328 176.600 -0.079 0.000 0.879 125 E CA -0.564 55.782 56.400 -0.091 0.000 0.762 125 E CB 1.956 31.566 29.700 -0.150 0.000 1.199 125 E HN 0.729 nan 8.360 nan 0.000 0.422 126 Q N 2.508 122.315 119.800 0.012 0.000 2.288 126 Q HA 0.378 4.722 4.340 0.007 0.000 0.254 126 Q C -1.331 174.714 176.000 0.076 0.000 0.932 126 Q CA -0.528 55.293 55.803 0.030 0.000 0.902 126 Q CB 1.235 30.008 28.738 0.059 0.000 1.203 126 Q HN 0.312 nan 8.270 nan 0.000 0.415 127 V N 2.902 122.869 119.914 0.088 0.000 2.540 127 V HA 0.437 4.561 4.120 0.007 0.000 0.302 127 V C -0.624 175.557 176.094 0.146 0.000 1.035 127 V CA -0.797 61.596 62.300 0.154 0.000 0.873 127 V CB 1.906 33.859 31.823 0.215 0.000 0.992 127 V HN 0.815 nan 8.190 nan 0.000 0.428 128 S N 5.186 121.018 115.700 0.221 0.000 2.549 128 S HA 0.843 5.317 4.470 0.007 0.000 0.297 128 S C -0.589 174.198 174.600 0.312 0.000 1.115 128 S CA -0.614 57.735 58.200 0.249 0.000 1.059 128 S CB 1.411 64.804 63.200 0.321 0.000 1.046 128 S HN 0.526 nan 8.310 nan 0.000 0.506 129 L N 2.339 123.707 121.223 0.242 0.000 2.388 129 L HA 0.655 5.000 4.340 0.007 0.000 0.264 129 L C -1.155 175.915 176.870 0.333 0.000 0.998 129 L CA -0.683 54.291 54.840 0.225 0.000 0.817 129 L CB 1.699 43.805 42.059 0.079 0.000 1.338 129 L HN 0.532 nan 8.230 nan 0.000 0.414 130 I N 3.173 123.915 120.570 0.287 0.000 2.468 130 I HA 0.267 4.441 4.170 0.007 0.000 0.284 130 I C -1.017 175.215 176.117 0.192 0.000 1.038 130 I CA -0.481 60.991 61.300 0.287 0.000 1.083 130 I CB 2.218 40.340 38.000 0.202 0.000 1.223 130 I HN 0.304 nan 8.210 nan 0.000 0.443 131 L N 6.688 128.051 121.223 0.233 0.000 2.276 131 L HA 0.693 5.037 4.340 0.007 0.000 0.286 131 L C -0.191 176.840 176.870 0.268 0.000 1.061 131 L CA 0.603 55.569 54.840 0.209 0.000 0.807 131 L CB 1.319 43.498 42.059 0.200 0.000 1.177 131 L HN 0.643 nan 8.230 nan 0.000 0.429 132 T N 4.169 118.864 114.554 0.235 0.000 3.578 132 T HA 0.406 4.760 4.350 0.007 0.000 0.343 132 T C 0.047 174.890 174.700 0.239 0.000 1.126 132 T CA 0.032 62.296 62.100 0.272 0.000 1.092 132 T CB 0.416 69.455 68.868 0.284 0.000 1.160 132 T HN 0.855 nan 8.240 nan 0.000 0.469 133 K N 2.824 123.346 120.400 0.204 0.000 1.692 133 K HA -0.223 4.101 4.320 0.007 0.000 0.132 133 K C -0.015 176.675 176.600 0.149 0.000 1.028 133 K CA 2.101 58.485 56.287 0.163 0.000 0.304 133 K CB -0.973 31.625 32.500 0.163 0.000 0.686 133 K HN 0.652 nan 8.250 nan 0.000 0.815 134 N N 0.039 118.829 118.700 0.150 0.000 2.338 134 N HA 0.225 4.969 4.740 0.007 0.000 0.251 134 N C -1.177 174.408 175.510 0.124 0.000 1.199 134 N CA 0.027 53.145 53.050 0.114 0.000 0.879 134 N CB 0.354 38.890 38.487 0.081 0.000 1.159 134 N HN 0.201 nan 8.380 nan 0.000 0.514 135 C N 0.569 119.967 119.300 0.164 0.000 2.456 135 C HA 0.557 5.021 4.460 0.007 0.000 0.325 135 C C 0.340 175.391 174.990 0.101 0.000 1.217 135 C CA -0.637 58.472 59.018 0.151 0.000 1.687 135 C CB 1.916 29.794 27.740 0.230 0.000 2.270 135 C HN 0.035 nan 8.230 nan 0.000 0.499 136 V N 5.162 125.119 119.914 0.072 0.000 2.326 136 V HA 0.328 4.452 4.120 0.007 0.000 0.281 136 V C -0.183 175.917 176.094 0.010 0.000 1.015 136 V CA -0.189 62.127 62.300 0.027 0.000 0.823 136 V CB 0.908 32.697 31.823 -0.057 0.000 1.009 136 V HN 0.670 nan 8.190 nan 0.000 0.436 137 L N 5.712 126.889 121.223 -0.076 0.000 2.319 137 L HA 0.565 4.909 4.340 0.007 0.000 0.280 137 L C -0.047 176.719 176.870 -0.174 0.000 1.099 137 L CA 0.260 54.956 54.840 -0.240 0.000 0.828 137 L CB 0.990 42.853 42.059 -0.327 0.000 1.150 137 L HN 0.639 nan 8.230 nan 0.000 0.442 138 M N 3.947 123.365 119.600 -0.304 0.000 2.393 138 M HA 0.584 5.068 4.480 0.007 0.000 0.316 138 M C -1.738 174.336 176.300 -0.378 0.000 1.087 138 M CA -0.122 55.083 55.300 -0.158 0.000 0.937 138 M CB 1.581 34.181 32.600 0.000 0.000 1.668 138 M HN 0.290 nan 8.290 nan 0.000 0.438 139 F N 2.737 122.704 119.950 0.028 0.000 2.518 139 F HA 0.542 5.073 4.527 0.007 0.000 0.323 139 F C -0.278 175.554 175.800 0.054 0.000 1.129 139 F CA -0.585 57.432 58.000 0.028 0.000 0.920 139 F CB 1.989 41.013 39.000 0.040 0.000 1.160 139 F HN 0.511 nan 8.300 nan 0.000 0.440 140 Q N 1.809 121.721 119.800 0.187 0.000 2.451 140 Q HA 0.315 4.660 4.340 0.007 0.000 0.281 140 Q C 0.208 176.273 176.000 0.109 0.000 1.099 140 Q CA -0.802 55.081 55.803 0.134 0.000 0.806 140 Q CB 3.024 31.816 28.738 0.091 0.000 1.419 140 Q HN 0.710 nan 8.270 nan 0.000 0.427 141 E N 0.697 120.950 120.200 0.089 0.000 2.086 141 E HA -0.067 4.287 4.350 0.007 0.000 0.190 141 E C -0.357 176.281 176.600 0.062 0.000 0.975 141 E CA 0.935 57.409 56.400 0.123 0.000 0.813 141 E CB 0.398 30.222 29.700 0.206 0.000 0.768 141 E HN 0.367 nan 8.360 nan 0.000 0.457 142 K N -0.121 120.240 120.400 -0.065 0.000 2.546 142 K HA 0.308 4.633 4.320 0.007 0.000 0.264 142 K C -0.659 175.896 176.600 -0.076 0.000 0.937 142 K CA -0.796 55.441 56.287 -0.084 0.000 0.833 142 K CB 1.483 33.826 32.500 -0.263 0.000 1.378 142 K HN -0.235 nan 8.250 nan 0.000 0.432 143 I N 1.868 122.415 120.570 -0.039 0.000 2.948 143 I HA 0.120 4.294 4.170 0.007 0.000 0.303 143 I C 0.684 176.772 176.117 -0.049 0.000 1.224 143 I CA 2.152 63.429 61.300 -0.039 0.000 1.442 143 I CB -0.062 37.922 38.000 -0.027 0.000 1.328 143 I HN 0.946 nan 8.210 nan 0.000 0.578 144 G N 5.784 114.562 108.800 -0.037 0.000 3.445 144 G HA2 0.092 4.056 3.960 0.007 0.000 0.686 144 G HA3 0.092 4.056 3.960 0.007 0.000 0.686 144 G C -0.976 173.894 174.900 -0.050 0.000 1.113 144 G CA -0.220 44.853 45.100 -0.044 0.000 0.974 144 G HN 0.998 nan 8.290 nan 0.000 0.492 145 D N -1.075 119.297 120.400 -0.046 0.000 2.752 145 D HA 0.633 5.277 4.640 0.007 0.000 0.313 145 D C 1.007 177.186 176.300 -0.202 0.000 1.225 145 D CA 0.146 54.085 54.000 -0.102 0.000 0.976 145 D CB 0.901 41.750 40.800 0.081 0.000 1.443 145 D HN 1.280 nan 8.370 nan 0.000 0.515 146 V N -2.396 117.232 119.914 -0.476 0.000 3.647 146 V HA 0.326 4.451 4.120 0.007 0.000 0.279 146 V C 0.629 176.483 176.094 -0.400 0.000 1.314 146 V CA 0.160 62.191 62.300 -0.449 0.000 1.125 146 V CB -1.166 30.352 31.823 -0.508 0.000 0.907 146 V HN 0.406 nan 8.190 nan 0.000 0.434 147 F N 0.676 120.644 119.950 0.030 0.000 2.797 147 F HA 0.255 4.787 4.527 0.007 0.000 0.302 147 F C 1.870 177.728 175.800 0.097 0.000 1.130 147 F CA -0.017 58.023 58.000 0.066 0.000 1.387 147 F CB -0.626 38.483 39.000 0.182 0.000 1.107 147 F HN 0.148 nan 8.300 nan 0.000 0.577 148 D N 1.810 122.303 120.400 0.155 0.000 2.126 148 D HA -0.176 4.468 4.640 0.007 0.000 0.190 148 D C -0.277 176.070 176.300 0.077 0.000 1.001 148 D CA 1.734 55.793 54.000 0.099 0.000 0.841 148 D CB -1.556 39.270 40.800 0.042 0.000 0.949 148 D HN 0.136 nan 8.370 nan 0.000 0.446 149 P HA -0.104 nan 4.420 nan 0.000 0.218 149 P C 1.670 178.990 177.300 0.033 0.000 1.146 149 P CA 0.828 63.949 63.100 0.036 0.000 0.813 149 P CB 0.078 31.790 31.700 0.020 0.000 0.778 150 V N 0.209 120.163 119.914 0.066 0.000 2.488 150 V HA -0.119 4.005 4.120 0.007 0.000 0.246 150 V C 2.769 178.899 176.094 0.061 0.000 1.046 150 V CA 1.374 63.692 62.300 0.030 0.000 1.053 150 V CB -0.962 30.842 31.823 -0.031 0.000 0.679 150 V HN 0.054 nan 8.190 nan 0.000 0.458 151 R N 0.402 120.995 120.500 0.155 0.000 2.080 151 R HA -0.164 4.180 4.340 0.007 0.000 0.236 151 R C 2.323 178.528 176.300 -0.158 0.000 1.137 151 R CA 1.733 57.863 56.100 0.050 0.000 0.943 151 R CB -0.499 29.808 30.300 0.012 0.000 0.846 151 R HN 0.559 nan 8.270 nan 0.000 0.431 152 E N 1.000 121.122 120.200 -0.131 0.000 2.086 152 E HA -0.243 4.111 4.350 0.007 0.000 0.200 152 E C 1.986 178.460 176.600 -0.209 0.000 1.012 152 E CA 1.327 57.609 56.400 -0.198 0.000 0.812 152 E CB -0.392 29.330 29.700 0.037 0.000 0.743 152 E HN 0.397 nan 8.360 nan 0.000 0.453 153 R N 0.202 120.632 120.500 -0.117 0.000 2.127 153 R HA -0.061 4.283 4.340 0.007 0.000 0.238 153 R C 2.544 178.703 176.300 -0.235 0.000 1.134 153 R CA 1.016 57.048 56.100 -0.113 0.000 0.975 153 R CB -0.350 29.912 30.300 -0.063 0.000 0.865 153 R HN 0.254 nan 8.270 nan 0.000 0.447 154 I N -0.190 120.168 120.570 -0.353 0.000 2.206 154 I HA -0.187 3.987 4.170 0.007 0.000 0.239 154 I C 2.718 178.371 176.117 -0.773 0.000 1.078 154 I CA 0.765 61.732 61.300 -0.555 0.000 1.367 154 I CB -0.310 37.340 38.000 -0.582 0.000 1.078 154 I HN 0.039 nan 8.210 nan 0.000 0.413 155 R N 0.550 120.497 120.500 -0.921 0.000 2.136 155 R HA -0.230 4.114 4.340 0.007 0.000 0.242 155 R C 1.183 177.067 176.300 -0.692 0.000 1.131 155 R CA 2.106 57.493 56.100 -1.188 0.000 0.937 155 R CB -0.218 29.436 30.300 -1.075 0.000 0.863 155 R HN 0.296 nan 8.270 nan 0.000 0.435 156 Y N 0.162 120.324 120.300 -0.228 0.000 2.683 156 Y HA 0.206 4.760 4.550 0.007 0.000 0.297 156 Y C 0.208 176.048 175.900 -0.100 0.000 1.147 156 Y CA -0.781 57.253 58.100 -0.110 0.000 1.274 156 Y CB -0.611 37.812 38.460 -0.061 0.000 1.143 156 Y HN 0.208 nan 8.280 nan 0.000 0.527 157 N N 1.419 120.082 118.700 -0.062 0.000 2.708 157 N HA -0.262 4.482 4.740 0.007 0.000 0.251 157 N C -0.240 175.266 175.510 -0.007 0.000 1.017 157 N CA 0.441 53.462 53.050 -0.047 0.000 0.742 157 N CB -0.422 38.070 38.487 0.008 0.000 0.943 157 N HN 0.398 nan 8.380 nan 0.000 0.539 158 R N -0.395 120.103 120.500 -0.004 0.000 2.580 158 R HA 0.542 4.886 4.340 0.007 0.000 0.267 158 R C 1.694 177.998 176.300 0.006 0.000 1.125 158 R CA -0.116 55.994 56.100 0.016 0.000 1.188 158 R CB -0.088 30.233 30.300 0.036 0.000 1.155 158 R HN 0.287 nan 8.270 nan 0.000 0.586 159 G N 0.958 109.774 108.800 0.026 0.000 2.594 159 G HA2 -0.339 3.626 3.960 0.007 0.000 0.297 159 G HA3 -0.339 3.626 3.960 0.007 0.000 0.297 159 G C 0.534 175.438 174.900 0.007 0.000 1.273 159 G CA 0.648 45.772 45.100 0.039 0.000 0.974 159 G HN 0.782 nan 8.290 nan 0.000 0.552 160 I N -2.355 118.205 120.570 -0.018 0.000 4.225 160 I HA 0.527 4.702 4.170 0.007 0.000 0.327 160 I C 1.927 177.916 176.117 -0.213 0.000 1.422 160 I CA 0.178 61.406 61.300 -0.120 0.000 1.150 160 I CB 0.221 38.115 38.000 -0.177 0.000 1.192 160 I HN 0.519 nan 8.210 nan 0.000 0.440 161 I N 1.693 122.214 120.570 -0.082 0.000 2.315 161 I HA -0.239 3.935 4.170 0.007 0.000 0.251 161 I C 2.524 178.646 176.117 0.008 0.000 1.125 161 I CA 1.555 62.854 61.300 -0.001 0.000 1.392 161 I CB -0.017 38.016 38.000 0.055 0.000 1.065 161 I HN 0.267 nan 8.210 nan 0.000 0.424 162 R N 0.714 121.197 120.500 -0.028 0.000 2.115 162 R HA -0.104 4.240 4.340 0.007 0.000 0.226 162 R C 2.101 178.474 176.300 0.121 0.000 1.100 162 R CA 1.017 57.175 56.100 0.095 0.000 0.980 162 R CB -0.330 29.988 30.300 0.031 0.000 0.875 162 R HN 0.398 nan 8.270 nan 0.000 0.445 163 K N 0.191 120.593 120.400 0.004 0.000 2.228 163 K HA -0.008 4.316 4.320 0.007 0.000 0.202 163 K C 0.553 177.127 176.600 -0.044 0.000 1.051 163 K CA 0.882 57.157 56.287 -0.020 0.000 0.960 163 K CB 0.226 32.688 32.500 -0.063 0.000 0.743 163 K HN -0.091 nan 8.250 nan 0.000 0.458 164 K N 0.828 121.164 120.400 -0.107 0.000 2.106 164 K HA 0.279 4.603 4.320 0.007 0.000 0.246 164 K C 0.187 176.813 176.600 0.043 0.000 0.987 164 K CA -0.452 55.750 56.287 -0.141 0.000 0.904 164 K CB 1.348 33.519 32.500 -0.549 0.000 1.071 164 K HN -0.081 nan 8.250 nan 0.000 0.453 165 R N -0.276 120.262 120.500 0.064 0.000 2.611 165 R HA 0.225 4.569 4.340 0.007 0.000 0.243 165 R C 1.564 177.951 176.300 0.146 0.000 1.260 165 R CA 0.511 56.663 56.100 0.087 0.000 1.095 165 R CB -0.029 30.314 30.300 0.072 0.000 1.259 165 R HN 0.774 nan 8.270 nan 0.000 0.575 166 A N 0.844 123.729 122.820 0.108 0.000 1.930 166 A HA -0.176 4.148 4.320 0.007 0.000 0.217 166 A C 1.547 179.231 177.584 0.167 0.000 1.175 166 A CA 1.878 53.985 52.037 0.118 0.000 0.627 166 A CB -0.728 18.327 19.000 0.092 0.000 0.815 166 A HN 0.875 nan 8.150 nan 0.000 0.443 167 D N -1.319 119.199 120.400 0.197 0.000 2.149 167 D HA -0.260 4.384 4.640 0.007 0.000 0.198 167 D C 1.763 178.236 176.300 0.288 0.000 0.990 167 D CA 1.593 55.750 54.000 0.261 0.000 0.839 167 D CB -0.760 40.205 40.800 0.275 0.000 0.948 167 D HN 0.560 nan 8.370 nan 0.000 0.460 168 Y N 0.822 121.189 120.300 0.112 0.000 2.352 168 Y HA -0.086 4.469 4.550 0.008 0.000 0.292 168 Y C 2.321 178.266 175.900 0.076 0.000 1.136 168 Y CA 0.901 59.027 58.100 0.044 0.000 1.227 168 Y CB -0.169 38.264 38.460 -0.043 0.000 0.991 168 Y HN 0.012 nan 8.280 nan 0.000 0.545 169 L N -0.305 121.030 121.223 0.186 0.000 2.027 169 L HA -0.128 4.216 4.340 0.007 0.000 0.206 169 L C 2.187 178.968 176.870 -0.148 0.000 1.074 169 L CA 1.633 56.490 54.840 0.028 0.000 0.745 169 L CB -1.225 40.904 42.059 0.116 0.000 0.898 169 L HN 0.341 nan 8.230 nan 0.000 0.433 170 L N -0.751 120.457 121.223 -0.025 0.000 1.971 170 L HA -0.278 4.066 4.340 0.007 0.000 0.215 170 L C 2.514 179.351 176.870 -0.054 0.000 1.072 170 L CA 2.513 57.352 54.840 -0.001 0.000 0.758 170 L CB -1.287 40.890 42.059 0.197 0.000 0.889 170 L HN 0.561 nan 8.230 nan 0.000 0.433 171 Y N 0.011 120.182 120.300 -0.215 0.000 2.062 171 Y HA -0.356 4.198 4.550 0.006 0.000 0.276 171 Y C 2.566 178.197 175.900 -0.449 0.000 1.189 171 Y CA 2.284 59.994 58.100 -0.649 0.000 1.130 171 Y CB -1.012 36.765 38.460 -1.139 0.000 0.959 171 Y HN 0.294 nan 8.280 nan 0.000 0.499 172 S N 0.616 115.838 115.700 -0.796 0.000 2.383 172 S HA -0.173 4.302 4.470 0.007 0.000 0.229 172 S C 2.019 176.307 174.600 -0.519 0.000 1.030 172 S CA 1.604 59.335 58.200 -0.782 0.000 1.002 172 S CB -0.540 62.399 63.200 -0.435 0.000 0.829 172 S HN 0.507 nan 8.310 nan 0.000 0.467 173 L N 0.676 121.640 121.223 -0.432 0.000 2.044 173 L HA -0.023 4.321 4.340 0.007 0.000 0.205 173 L C 2.168 179.011 176.870 -0.044 0.000 1.075 173 L CA 1.051 55.706 54.840 -0.310 0.000 0.747 173 L CB -0.548 41.136 42.059 -0.625 0.000 0.903 173 L HN 0.273 nan 8.230 nan 0.000 0.435 174 I N 0.206 120.708 120.570 -0.113 0.000 2.286 174 I HA -0.312 3.863 4.170 0.007 0.000 0.248 174 I C 2.175 178.256 176.117 -0.060 0.000 1.115 174 I CA 1.621 62.919 61.300 -0.003 0.000 1.392 174 I CB -0.327 37.712 38.000 0.064 0.000 1.065 174 I HN 0.318 nan 8.210 nan 0.000 0.418 175 D N 0.893 121.116 120.400 -0.295 0.000 2.144 175 D HA -0.159 4.485 4.640 0.007 0.000 0.200 175 D C 2.176 178.412 176.300 -0.107 0.000 0.978 175 D CA 1.315 55.160 54.000 -0.258 0.000 0.833 175 D CB 0.123 40.544 40.800 -0.632 0.000 0.961 175 D HN 0.301 nan 8.370 nan 0.000 0.470 176 A N 0.147 122.906 122.820 -0.101 0.000 1.902 176 A HA -0.088 4.236 4.320 0.007 0.000 0.217 176 A C 2.293 179.835 177.584 -0.070 0.000 1.181 176 A CA 1.126 53.133 52.037 -0.050 0.000 0.623 176 A CB -0.913 18.102 19.000 0.025 0.000 0.818 176 A HN 0.420 nan 8.150 nan 0.000 0.443 177 L N -0.484 120.731 121.223 -0.014 0.000 2.072 177 L HA -0.094 4.251 4.340 0.007 0.000 0.205 177 L C 2.394 179.328 176.870 0.107 0.000 1.079 177 L CA 1.112 55.937 54.840 -0.025 0.000 0.752 177 L CB -0.116 42.012 42.059 0.114 0.000 0.906 177 L HN 0.206 nan 8.230 nan 0.000 0.436 178 V N -0.185 119.819 119.914 0.150 0.000 2.358 178 V HA -0.282 3.843 4.120 0.007 0.000 0.246 178 V C 2.074 178.227 176.094 0.098 0.000 1.047 178 V CA 1.897 64.313 62.300 0.194 0.000 1.035 178 V CB -0.641 31.236 31.823 0.090 0.000 0.658 178 V HN 0.465 nan 8.190 nan 0.000 0.452 179 D N -0.037 120.399 120.400 0.060 0.000 2.190 179 D HA -0.209 4.436 4.640 0.007 0.000 0.200 179 D C 1.885 178.239 176.300 0.091 0.000 0.992 179 D CA 1.607 55.672 54.000 0.108 0.000 0.854 179 D CB -0.314 40.541 40.800 0.091 0.000 0.936 179 D HN 0.522 nan 8.370 nan 0.000 0.462 180 D N -1.133 119.265 120.400 -0.003 0.000 2.219 180 D HA -0.157 4.487 4.640 0.007 0.000 0.205 180 D C 1.513 177.757 176.300 -0.095 0.000 0.970 180 D CA 0.675 54.632 54.000 -0.071 0.000 0.851 180 D CB -0.138 40.550 40.800 -0.187 0.000 0.943 180 D HN 0.269 nan 8.370 nan 0.000 0.488 181 Y N -0.897 119.328 120.300 -0.125 0.000 2.403 181 Y HA -0.069 4.485 4.550 0.007 0.000 0.291 181 Y C 1.758 177.559 175.900 -0.166 0.000 1.143 181 Y CA 0.741 58.745 58.100 -0.159 0.000 1.257 181 Y CB -0.356 37.950 38.460 -0.256 0.000 0.984 181 Y HN 0.071 nan 8.280 nan 0.000 0.550 182 F N -1.720 118.300 119.950 0.118 0.000 2.163 182 F HA -0.211 4.319 4.527 0.006 0.000 0.297 182 F C 2.247 178.067 175.800 0.034 0.000 1.094 182 F CA 0.682 58.713 58.000 0.051 0.000 1.290 182 F CB -0.644 38.353 39.000 -0.004 0.000 1.017 182 F HN -0.213 nan 8.300 nan 0.000 0.483 183 V N 0.519 120.548 119.914 0.193 0.000 2.252 183 V HA -0.333 3.791 4.120 0.007 0.000 0.249 183 V C 2.307 178.451 176.094 0.083 0.000 1.056 183 V CA 1.998 64.360 62.300 0.103 0.000 1.022 183 V CB -0.765 31.089 31.823 0.050 0.000 0.641 183 V HN 0.321 nan 8.190 nan 0.000 0.445 184 L N -0.434 120.820 121.223 0.052 0.000 2.046 184 L HA -0.153 4.191 4.340 0.007 0.000 0.208 184 L C 2.203 179.085 176.870 0.021 0.000 1.077 184 L CA 1.853 56.705 54.840 0.020 0.000 0.747 184 L CB -0.511 41.531 42.059 -0.028 0.000 0.896 184 L HN 0.214 nan 8.230 nan 0.000 0.432 185 L N -0.643 120.641 121.223 0.102 0.000 2.046 185 L HA -0.217 4.128 4.340 0.007 0.000 0.208 185 L C 2.577 179.557 176.870 0.182 0.000 1.077 185 L CA 1.579 56.535 54.840 0.193 0.000 0.747 185 L CB -0.707 41.499 42.059 0.244 0.000 0.896 185 L HN 0.389 nan 8.230 nan 0.000 0.432 186 E N 0.349 120.634 120.200 0.141 0.000 2.058 186 E HA -0.252 4.102 4.350 0.007 0.000 0.194 186 E C 2.182 178.801 176.600 0.032 0.000 0.997 186 E CA 1.302 57.758 56.400 0.094 0.000 0.801 186 E CB -0.055 29.695 29.700 0.083 0.000 0.746 186 E HN 0.460 nan 8.360 nan 0.000 0.450 187 K N 0.383 120.797 120.400 0.023 0.000 2.097 187 K HA -0.124 4.201 4.320 0.007 0.000 0.206 187 K C 2.103 178.639 176.600 -0.106 0.000 1.049 187 K CA 0.985 57.280 56.287 0.013 0.000 0.933 187 K CB -0.090 32.467 32.500 0.096 0.000 0.717 187 K HN 0.128 nan 8.250 nan 0.000 0.442 188 I N 0.905 121.342 120.570 -0.220 0.000 2.500 188 I HA -0.203 3.971 4.170 0.007 0.000 0.252 188 I C 1.983 177.844 176.117 -0.428 0.000 1.142 188 I CA 0.938 62.010 61.300 -0.379 0.000 1.451 188 I CB -0.071 37.701 38.000 -0.379 0.000 1.093 188 I HN 0.116 nan 8.210 nan 0.000 0.430 189 D N 0.968 121.157 120.400 -0.352 0.000 2.178 189 D HA -0.216 4.428 4.640 0.007 0.000 0.201 189 D C 1.678 177.845 176.300 -0.222 0.000 0.980 189 D CA 1.331 55.104 54.000 -0.379 0.000 0.842 189 D CB 0.030 40.777 40.800 -0.088 0.000 0.948 189 D HN 0.225 nan 8.370 nan 0.000 0.472 190 D N 0.257 120.581 120.400 -0.127 0.000 2.097 190 D HA -0.128 4.516 4.640 0.007 0.000 0.195 190 D C 1.980 178.235 176.300 -0.075 0.000 0.989 190 D CA 0.731 54.691 54.000 -0.067 0.000 0.827 190 D CB -0.234 40.560 40.800 -0.010 0.000 0.966 190 D HN 0.349 nan 8.370 nan 0.000 0.456 191 E N 0.527 120.672 120.200 -0.092 0.000 2.077 191 E HA -0.109 4.245 4.350 0.007 0.000 0.193 191 E C 2.506 179.021 176.600 -0.142 0.000 0.989 191 E CA 0.325 56.672 56.400 -0.088 0.000 0.800 191 E CB -0.171 29.487 29.700 -0.070 0.000 0.746 191 E HN 0.402 nan 8.360 nan 0.000 0.452 192 I N 1.519 121.960 120.570 -0.215 0.000 2.179 192 I HA -0.273 3.901 4.170 0.007 0.000 0.242 192 I C 1.929 177.966 176.117 -0.133 0.000 1.088 192 I CA 1.222 62.394 61.300 -0.212 0.000 1.357 192 I CB -0.280 37.515 38.000 -0.341 0.000 1.051 192 I HN -0.043 nan 8.210 nan 0.000 0.409 193 D N 0.509 120.839 120.400 -0.117 0.000 2.123 193 D HA -0.146 4.498 4.640 0.007 0.000 0.196 193 D C 2.314 178.586 176.300 -0.048 0.000 0.992 193 D CA 1.090 55.050 54.000 -0.067 0.000 0.833 193 D CB -0.344 40.426 40.800 -0.051 0.000 0.954 193 D HN 0.111 nan 8.370 nan 0.000 0.455 194 V N 0.530 120.414 119.914 -0.049 0.000 2.343 194 V HA -0.194 3.931 4.120 0.007 0.000 0.247 194 V C 2.378 178.448 176.094 -0.041 0.000 1.051 194 V CA 1.002 63.281 62.300 -0.035 0.000 1.036 194 V CB -0.282 31.525 31.823 -0.027 0.000 0.654 194 V HN 0.144 nan 8.190 nan 0.000 0.451 195 L N 0.685 121.869 121.223 -0.064 0.000 2.156 195 L HA -0.117 4.227 4.340 0.007 0.000 0.208 195 L C 2.456 179.308 176.870 -0.029 0.000 1.095 195 L CA 1.897 56.701 54.840 -0.061 0.000 0.770 195 L CB -0.643 41.361 42.059 -0.091 0.000 0.914 195 L HN 0.622 nan 8.230 nan 0.000 0.439 196 E N -2.039 118.143 120.200 -0.030 0.000 2.511 196 E HA -0.105 4.249 4.350 0.007 0.000 0.196 196 E C 1.154 177.754 176.600 -0.001 0.000 1.066 196 E CA 0.214 56.608 56.400 -0.010 0.000 0.871 196 E CB 0.008 29.698 29.700 -0.016 0.000 0.863 196 E HN 0.434 nan 8.360 nan 0.000 0.520 197 E N 1.766 121.964 120.200 -0.003 0.000 2.022 197 E HA -0.101 4.253 4.350 0.007 0.000 0.190 197 E C 1.935 178.545 176.600 0.017 0.000 0.973 197 E CA 0.693 57.095 56.400 0.004 0.000 0.816 197 E CB -0.159 29.541 29.700 -0.001 0.000 0.781 197 E HN 0.291 nan 8.360 nan 0.000 0.456 198 E N 1.101 121.313 120.200 0.021 0.000 2.219 198 E HA -0.134 4.220 4.350 0.007 0.000 0.198 198 E C 2.286 178.940 176.600 0.090 0.000 0.998 198 E CA 0.518 56.945 56.400 0.044 0.000 0.818 198 E CB -0.522 29.198 29.700 0.034 0.000 0.741 198 E HN 0.045 nan 8.360 nan 0.000 0.477 199 V N 1.338 121.308 119.914 0.093 0.000 2.244 199 V HA -0.232 3.892 4.120 0.007 0.000 0.244 199 V C 2.096 178.241 176.094 0.086 0.000 1.042 199 V CA 1.981 64.381 62.300 0.167 0.000 1.006 199 V CB -0.430 31.472 31.823 0.131 0.000 0.641 199 V HN 0.250 nan 8.190 nan 0.000 0.446 200 L N -2.222 119.021 121.223 0.034 0.000 2.629 200 L HA 0.369 4.713 4.340 0.007 0.000 0.230 200 L C 1.242 178.104 176.870 -0.014 0.000 1.151 200 L CA 1.067 55.903 54.840 -0.005 0.000 0.924 200 L CB -0.357 41.699 42.059 -0.004 0.000 1.137 200 L HN 0.237 nan 8.230 nan 0.000 0.457 201 E N -0.219 119.980 120.200 -0.001 0.000 3.001 201 E HA 0.175 4.529 4.350 0.007 0.000 0.211 201 E C 0.789 177.390 176.600 0.003 0.000 1.026 201 E CA -0.176 56.222 56.400 -0.004 0.000 1.614 201 E CB 0.505 30.206 29.700 0.001 0.000 1.672 201 E HN 0.253 nan 8.360 nan 0.000 0.869 202 R N 1.883 122.397 120.500 0.023 0.000 3.311 202 R HA 0.231 4.576 4.340 0.007 0.000 0.332 202 R C -2.667 173.671 176.300 0.064 0.000 1.317 202 R CA -1.930 54.189 56.100 0.032 0.000 1.192 202 R CB 0.167 30.486 30.300 0.033 0.000 1.454 202 R HN -0.103 nan 8.270 nan 0.000 0.605 203 P HA -0.060 nan 4.420 nan 0.000 0.260 203 P C -0.972 176.418 177.300 0.151 0.000 1.172 203 P CA 0.612 63.763 63.100 0.085 0.000 0.760 203 P CB 0.688 32.292 31.700 -0.161 0.000 0.773 204 E N 1.602 121.985 120.200 0.305 0.000 2.416 204 E HA 0.135 4.489 4.350 0.007 0.000 0.280 204 E C 0.315 176.998 176.600 0.138 0.000 1.055 204 E CA -0.796 55.704 56.400 0.167 0.000 0.825 204 E CB 1.080 30.838 29.700 0.097 0.000 1.312 204 E HN 0.098 nan 8.360 nan 0.000 0.452 205 K N 0.877 121.318 120.400 0.069 0.000 2.057 205 K HA -0.154 4.171 4.320 0.007 0.000 0.206 205 K C 1.493 178.081 176.600 -0.020 0.000 1.050 205 K CA 2.082 58.381 56.287 0.020 0.000 0.935 205 K CB 0.106 32.618 32.500 0.019 0.000 0.715 205 K HN 0.443 nan 8.250 nan 0.000 0.439 206 E N -0.501 119.696 120.200 -0.004 0.000 2.285 206 E HA -0.059 4.295 4.350 0.007 0.000 0.194 206 E C 1.598 178.177 176.600 -0.035 0.000 0.997 206 E CA 1.260 57.653 56.400 -0.012 0.000 0.845 206 E CB -0.348 29.358 29.700 0.011 0.000 0.782 206 E HN 0.017 nan 8.360 nan 0.000 0.491 207 T N 0.232 114.763 114.554 -0.039 0.000 2.684 207 T HA -0.133 4.222 4.350 0.007 0.000 0.267 207 T C 1.765 176.358 174.700 -0.178 0.000 1.036 207 T CA 1.622 63.679 62.100 -0.073 0.000 1.148 207 T CB -0.331 68.544 68.868 0.011 0.000 0.863 207 T HN 0.091 nan 8.240 nan 0.000 0.436 208 V N 1.076 120.813 119.914 -0.295 0.000 2.407 208 V HA -0.212 3.912 4.120 0.007 0.000 0.248 208 V C 2.567 178.572 176.094 -0.148 0.000 1.055 208 V CA 1.690 63.791 62.300 -0.332 0.000 1.049 208 V CB -0.629 30.946 31.823 -0.413 0.000 0.662 208 V HN 0.493 nan 8.190 nan 0.000 0.455 209 Q N -0.360 119.383 119.800 -0.095 0.000 2.045 209 Q HA -0.257 4.087 4.340 0.007 0.000 0.206 209 Q C 2.512 178.512 176.000 -0.001 0.000 0.991 209 Q CA 2.177 57.964 55.803 -0.027 0.000 0.851 209 Q CB -0.193 28.539 28.738 -0.010 0.000 0.911 209 Q HN 0.553 nan 8.270 nan 0.000 0.418 210 R N -0.720 119.754 120.500 -0.043 0.000 2.120 210 R HA -0.095 4.249 4.340 0.007 0.000 0.234 210 R C 2.342 178.594 176.300 -0.080 0.000 1.123 210 R CA 1.574 57.625 56.100 -0.082 0.000 0.975 210 R CB -0.291 29.898 30.300 -0.185 0.000 0.866 210 R HN 0.262 nan 8.270 nan 0.000 0.446 211 T N -0.293 114.216 114.554 -0.074 0.000 2.643 211 T HA -0.204 4.151 4.350 0.007 0.000 0.264 211 T C 1.562 176.251 174.700 -0.019 0.000 1.045 211 T CA 1.784 63.846 62.100 -0.064 0.000 1.155 211 T CB -0.440 68.380 68.868 -0.080 0.000 0.863 211 T HN 0.391 nan 8.240 nan 0.000 0.420 212 H N 1.086 120.107 119.070 -0.083 0.000 2.319 212 H HA -0.084 4.474 4.556 0.004 0.000 0.297 212 H C 2.519 177.824 175.328 -0.039 0.000 1.097 212 H CA 1.794 57.807 56.048 -0.058 0.000 1.285 212 H CB -0.265 29.464 29.762 -0.056 0.000 1.368 212 H HN 0.094 nan 8.280 nan 0.000 0.495 213 Q N -0.182 119.615 119.800 -0.006 0.000 2.133 213 Q HA -0.152 4.192 4.340 0.007 0.000 0.208 213 Q C 2.512 178.480 176.000 -0.054 0.000 0.991 213 Q CA 1.643 57.432 55.803 -0.023 0.000 0.867 213 Q CB -0.614 28.152 28.738 0.047 0.000 0.911 213 Q HN 0.489 nan 8.270 nan 0.000 0.417 214 L N 0.718 121.901 121.223 -0.066 0.000 2.131 214 L HA -0.071 4.273 4.340 0.007 0.000 0.206 214 L C 2.280 179.083 176.870 -0.111 0.000 1.087 214 L CA 1.700 56.494 54.840 -0.078 0.000 0.767 214 L CB -0.422 41.576 42.059 -0.102 0.000 0.917 214 L HN 0.031 nan 8.230 nan 0.000 0.441 215 K N -0.462 119.856 120.400 -0.137 0.000 2.009 215 K HA -0.223 4.102 4.320 0.007 0.000 0.210 215 K C 2.308 178.804 176.600 -0.174 0.000 1.049 215 K CA 1.742 57.940 56.287 -0.148 0.000 0.929 215 K CB -0.119 32.286 32.500 -0.157 0.000 0.714 215 K HN 0.282 nan 8.250 nan 0.000 0.440 216 R N 0.367 120.717 120.500 -0.250 0.000 2.096 216 R HA -0.158 4.186 4.340 0.007 0.000 0.240 216 R C 2.126 178.360 176.300 -0.109 0.000 1.139 216 R CA 2.212 58.191 56.100 -0.203 0.000 0.952 216 R CB -0.484 29.681 30.300 -0.225 0.000 0.854 216 R HN 0.432 nan 8.270 nan 0.000 0.436 217 N N 0.021 118.672 118.700 -0.082 0.000 2.166 217 N HA -0.152 4.592 4.740 0.007 0.000 0.186 217 N C 1.516 176.965 175.510 -0.102 0.000 1.019 217 N CA 0.489 53.506 53.050 -0.055 0.000 0.856 217 N CB -0.008 38.472 38.487 -0.012 0.000 0.993 217 N HN 0.010 nan 8.380 nan 0.000 0.426 218 L N 0.803 121.962 121.223 -0.107 0.000 2.046 218 L HA -0.098 4.247 4.340 0.007 0.000 0.208 218 L C 2.140 178.941 176.870 -0.115 0.000 1.077 218 L CA 1.204 55.983 54.840 -0.101 0.000 0.747 218 L CB -0.779 41.238 42.059 -0.070 0.000 0.896 218 L HN 0.018 nan 8.230 nan 0.000 0.432 219 V N -0.572 119.275 119.914 -0.112 0.000 2.295 219 V HA -0.312 3.812 4.120 0.007 0.000 0.246 219 V C 2.522 178.562 176.094 -0.089 0.000 1.049 219 V CA 1.872 64.104 62.300 -0.114 0.000 1.024 219 V CB -0.591 31.171 31.823 -0.101 0.000 0.648 219 V HN 0.539 nan 8.190 nan 0.000 0.447 220 E N -0.317 119.847 120.200 -0.060 0.000 2.118 220 E HA -0.261 4.093 4.350 0.007 0.000 0.195 220 E C 2.152 178.736 176.600 -0.026 0.000 0.992 220 E CA 1.290 57.686 56.400 -0.007 0.000 0.804 220 E CB -0.071 29.646 29.700 0.030 0.000 0.741 220 E HN 0.426 nan 8.360 nan 0.000 0.458 221 L N 1.095 122.237 121.223 -0.134 0.000 2.072 221 L HA -0.112 4.232 4.340 0.007 0.000 0.205 221 L C 2.523 179.326 176.870 -0.113 0.000 1.079 221 L CA 1.764 56.470 54.840 -0.222 0.000 0.752 221 L CB -0.536 41.374 42.059 -0.249 0.000 0.906 221 L HN 0.045 nan 8.230 nan 0.000 0.436 222 R N -0.174 120.243 120.500 -0.138 0.000 2.081 222 R HA -0.204 4.140 4.340 0.007 0.000 0.235 222 R C 2.198 178.419 176.300 -0.132 0.000 1.131 222 R CA 1.624 57.598 56.100 -0.209 0.000 0.960 222 R CB -0.505 29.595 30.300 -0.335 0.000 0.856 222 R HN 0.061 nan 8.270 nan 0.000 0.436 223 K N -0.367 119.997 120.400 -0.060 0.000 2.211 223 K HA -0.060 4.265 4.320 0.007 0.000 0.204 223 K C 1.350 178.015 176.600 0.109 0.000 1.047 223 K CA 2.187 58.490 56.287 0.026 0.000 0.935 223 K CB -0.358 32.168 32.500 0.044 0.000 0.728 223 K HN 0.378 nan 8.250 nan 0.000 0.452 224 T N -0.497 114.143 114.554 0.144 0.000 3.033 224 T HA 0.203 4.557 4.350 0.007 0.000 0.248 224 T C 1.737 176.529 174.700 0.153 0.000 1.040 224 T CA 0.528 62.758 62.100 0.216 0.000 1.133 224 T CB 0.018 69.156 68.868 0.451 0.000 0.895 224 T HN 0.043 nan 8.240 nan 0.000 0.465 225 I N -0.201 120.428 120.570 0.099 0.000 2.252 225 I HA -0.112 4.062 4.170 0.007 0.000 0.245 225 I C 2.150 178.368 176.117 0.168 0.000 1.102 225 I CA 1.099 62.415 61.300 0.027 0.000 1.385 225 I CB -0.139 37.836 38.000 -0.041 0.000 1.064 225 I HN 0.271 nan 8.210 nan 0.000 0.414 226 W N 1.852 123.127 121.300 -0.042 0.000 2.332 226 W HA -0.125 4.540 4.660 0.009 0.000 0.321 226 W C -0.277 176.239 176.519 -0.005 0.000 1.219 226 W CA 1.012 58.343 57.345 -0.023 0.000 1.277 226 W CB -2.404 27.049 29.460 -0.012 0.000 1.161 226 W HN 0.143 nan 8.180 nan 0.000 0.476 227 P HA -0.161 nan 4.420 nan 0.000 0.218 227 P C 1.984 179.319 177.300 0.059 0.000 1.149 227 P CA 1.279 64.439 63.100 0.099 0.000 0.817 227 P CB -0.289 31.468 31.700 0.094 0.000 0.785 228 L N 0.310 121.568 121.223 0.059 0.000 1.990 228 L HA -0.157 4.187 4.340 0.007 0.000 0.213 228 L C 2.823 179.710 176.870 0.029 0.000 1.072 228 L CA 1.902 56.752 54.840 0.018 0.000 0.755 228 L CB -0.783 41.242 42.059 -0.055 0.000 0.889 228 L HN -0.206 nan 8.230 nan 0.000 0.432 229 R N -0.736 119.785 120.500 0.034 0.000 2.139 229 R HA -0.186 4.158 4.340 0.007 0.000 0.243 229 R C 2.034 178.401 176.300 0.112 0.000 1.145 229 R CA 1.534 57.679 56.100 0.077 0.000 0.976 229 R CB -0.154 30.147 30.300 0.001 0.000 0.866 229 R HN 0.457 nan 8.270 nan 0.000 0.449 230 E N -0.075 120.149 120.200 0.040 0.000 2.158 230 E HA -0.075 4.279 4.350 0.007 0.000 0.191 230 E C 2.047 178.650 176.600 0.006 0.000 0.982 230 E CA 0.578 56.986 56.400 0.015 0.000 0.823 230 E CB -0.040 29.656 29.700 -0.007 0.000 0.766 230 E HN 0.128 nan 8.360 nan 0.000 0.468 231 V N 1.313 121.233 119.914 0.010 0.000 2.220 231 V HA -0.270 3.855 4.120 0.007 0.000 0.246 231 V C 2.499 178.601 176.094 0.014 0.000 1.049 231 V CA 1.655 63.949 62.300 -0.010 0.000 1.003 231 V CB -0.514 31.302 31.823 -0.012 0.000 0.634 231 V HN 0.194 nan 8.190 nan 0.000 0.444 232 L N -0.205 121.063 121.223 0.075 0.000 2.376 232 L HA -0.082 4.262 4.340 0.007 0.000 0.219 232 L C 2.556 179.405 176.870 -0.034 0.000 1.133 232 L CA 1.420 56.334 54.840 0.122 0.000 0.816 232 L CB -0.402 41.811 42.059 0.257 0.000 0.933 232 L HN 0.325 nan 8.230 nan 0.000 0.449 233 S N -1.578 114.038 115.700 -0.141 0.000 2.395 233 S HA -0.149 4.325 4.470 0.007 0.000 0.225 233 S C 2.290 176.760 174.600 -0.216 0.000 1.027 233 S CA 1.484 59.410 58.200 -0.456 0.000 0.965 233 S CB -0.010 63.074 63.200 -0.193 0.000 0.812 233 S HN 0.392 nan 8.310 nan 0.000 0.482 234 S N 0.813 116.463 115.700 -0.083 0.000 2.355 234 S HA 0.020 4.494 4.470 0.007 0.000 0.222 234 S C 1.754 176.378 174.600 0.040 0.000 1.031 234 S CA 0.875 59.074 58.200 -0.003 0.000 0.993 234 S CB -0.459 62.777 63.200 0.061 0.000 0.859 234 S HN 0.382 nan 8.310 nan 0.000 0.453 235 L N 0.929 122.166 121.223 0.023 0.000 2.079 235 L HA -0.071 4.273 4.340 0.007 0.000 0.210 235 L C 2.084 178.863 176.870 -0.153 0.000 1.081 235 L CA 1.803 56.594 54.840 -0.081 0.000 0.752 235 L CB -1.516 40.370 42.059 -0.288 0.000 0.896 235 L HN 0.527 nan 8.230 nan 0.000 0.433 236 Y N 0.512 120.691 120.300 -0.202 0.000 2.153 236 Y HA -0.045 4.509 4.550 0.006 0.000 0.289 236 Y C 1.601 177.413 175.900 -0.148 0.000 1.119 236 Y CA 1.060 59.071 58.100 -0.149 0.000 1.116 236 Y CB -0.142 38.198 38.460 -0.200 0.000 1.004 236 Y HN -0.034 nan 8.280 nan 0.000 0.501 237 R N 1.804 121.935 120.500 -0.615 0.000 3.070 237 R HA 0.206 4.551 4.340 0.007 0.000 0.252 237 R C -1.039 175.048 176.300 -0.355 0.000 1.370 237 R CA 0.262 55.988 56.100 -0.623 0.000 1.482 237 R CB 0.005 29.981 30.300 -0.541 0.000 1.220 237 R HN 0.499 nan 8.270 nan 0.000 0.622 238 D N -1.065 119.140 120.400 -0.325 0.000 2.398 238 D HA 0.012 4.656 4.640 0.007 0.000 0.075 238 D C -1.268 174.833 176.300 -0.332 0.000 1.428 238 D CA 0.855 54.655 54.000 -0.334 0.000 1.247 238 D CB 0.852 41.413 40.800 -0.397 0.000 2.632 238 D HN -0.017 nan 8.370 nan 0.000 0.212 239 V N -0.558 119.124 119.914 -0.386 0.000 3.283 239 V HA -0.036 4.088 4.120 0.007 0.000 0.461 239 V C -2.645 173.308 176.094 -0.235 0.000 0.682 239 V CA 0.111 62.257 62.300 -0.257 0.000 1.989 239 V CB -1.571 30.166 31.823 -0.142 0.000 2.451 239 V HN 0.437 nan 8.190 nan 0.000 0.496 240 P HA 0.487 nan 4.420 nan 0.000 0.219 240 P C -2.034 175.253 177.300 -0.021 0.000 1.149 240 P CA 1.019 64.047 63.100 -0.120 0.000 0.755 240 P CB -0.424 31.193 31.700 -0.139 0.000 1.201 241 P HA 0.200 nan 4.420 nan 0.000 0.228 241 P C -0.713 176.647 177.300 0.101 0.000 1.748 241 P CA 0.479 63.623 63.100 0.074 0.000 0.909 241 P CB -0.714 31.050 31.700 0.107 0.000 1.882 242 L N 2.058 123.330 121.223 0.081 0.000 2.324 242 L HA 0.391 4.736 4.340 0.007 0.000 0.274 242 L C 1.067 178.011 176.870 0.124 0.000 1.012 242 L CA -1.342 53.578 54.840 0.132 0.000 0.859 242 L CB 1.267 43.389 42.059 0.105 0.000 1.224 242 L HN 0.080 nan 8.230 nan 0.000 0.429 243 I N -0.041 120.609 120.570 0.134 0.000 3.045 243 I HA -0.117 4.058 4.170 0.007 0.000 0.306 243 I C 0.625 176.811 176.117 0.116 0.000 1.232 243 I CA 0.069 61.433 61.300 0.107 0.000 1.415 243 I CB 0.487 38.546 38.000 0.098 0.000 1.364 243 I HN 0.620 nan 8.210 nan 0.000 0.538 244 E N 6.439 126.686 120.200 0.080 0.000 2.306 244 E HA 0.009 4.364 4.350 0.007 0.000 0.277 244 E C 0.286 176.943 176.600 0.094 0.000 0.826 244 E CA 0.822 57.265 56.400 0.073 0.000 1.583 244 E CB -0.060 29.657 29.700 0.028 0.000 1.089 244 E HN 0.601 nan 8.360 nan 0.000 0.580 245 K N 1.873 122.312 120.400 0.065 0.000 2.256 245 K HA -0.069 4.255 4.320 0.007 0.000 0.213 245 K C -0.135 176.515 176.600 0.084 0.000 1.182 245 K CA 0.549 56.876 56.287 0.067 0.000 1.224 245 K CB -0.117 32.407 32.500 0.040 0.000 1.197 245 K HN 0.267 nan 8.250 nan 0.000 0.223 246 E N -0.988 119.289 120.200 0.127 0.000 3.269 246 E HA -0.006 4.348 4.350 0.007 0.000 0.272 246 E C 0.941 177.703 176.600 0.271 0.000 1.191 246 E CA 0.477 56.972 56.400 0.158 0.000 1.940 246 E CB 0.253 30.027 29.700 0.125 0.000 2.232 246 E HN 0.190 nan 8.360 nan 0.000 0.979 247 T N 1.222 115.947 114.554 0.284 0.000 2.990 247 T HA 0.131 4.485 4.350 0.007 0.000 0.250 247 T C 1.938 176.874 174.700 0.394 0.000 1.041 247 T CA 0.435 62.755 62.100 0.366 0.000 1.010 247 T CB 0.651 69.719 68.868 0.333 0.000 1.003 247 T HN -0.126 nan 8.240 nan 0.000 0.499 248 V N 3.245 123.358 119.914 0.331 0.000 2.255 248 V HA -0.131 3.993 4.120 0.007 0.000 0.247 248 V C -0.362 175.890 176.094 0.263 0.000 1.051 248 V CA 1.872 64.377 62.300 0.343 0.000 1.018 248 V CB -1.455 30.507 31.823 0.231 0.000 0.641 248 V HN 0.341 nan 8.190 nan 0.000 0.445 249 P HA -0.207 nan 4.420 nan 0.000 0.218 249 P C 1.186 178.333 177.300 -0.254 0.000 1.146 249 P CA 1.866 64.901 63.100 -0.107 0.000 0.820 249 P CB -0.143 31.405 31.700 -0.254 0.000 0.778 250 Y N -2.084 118.110 120.300 -0.177 0.000 2.243 250 Y HA 0.024 4.578 4.550 0.007 0.000 0.293 250 Y C 2.445 178.160 175.900 -0.309 0.000 1.124 250 Y CA 0.814 58.616 58.100 -0.497 0.000 1.159 250 Y CB -1.201 36.523 38.460 -1.226 0.000 1.008 250 Y HN -0.181 nan 8.280 nan 0.000 0.527 251 F N -0.115 119.886 119.950 0.086 0.000 2.293 251 F HA -0.137 4.393 4.527 0.006 0.000 0.300 251 F C 2.526 178.374 175.800 0.081 0.000 1.086 251 F CA 1.106 59.222 58.000 0.194 0.000 1.375 251 F CB -0.162 38.967 39.000 0.214 0.000 1.045 251 F HN -0.103 nan 8.300 nan 0.000 0.516 252 R N 0.397 120.953 120.500 0.093 0.000 2.115 252 R HA -0.176 4.168 4.340 0.007 0.000 0.230 252 R C 1.733 177.956 176.300 -0.128 0.000 1.111 252 R CA 1.801 57.754 56.100 -0.246 0.000 0.976 252 R CB -0.356 29.702 30.300 -0.403 0.000 0.870 252 R HN 0.261 nan 8.270 nan 0.000 0.445 253 D N -0.803 119.546 120.400 -0.086 0.000 2.194 253 D HA -0.092 4.552 4.640 0.007 0.000 0.204 253 D C 1.690 177.859 176.300 -0.218 0.000 0.964 253 D CA 0.870 54.773 54.000 -0.162 0.000 0.846 253 D CB 0.349 41.094 40.800 -0.092 0.000 0.962 253 D HN 0.081 nan 8.370 nan 0.000 0.490 254 V N 0.340 120.290 119.914 0.060 0.000 2.427 254 V HA -0.197 3.927 4.120 0.007 0.000 0.248 254 V C 2.107 178.272 176.094 0.119 0.000 1.051 254 V CA 1.369 63.753 62.300 0.139 0.000 1.048 254 V CB -1.018 30.957 31.823 0.255 0.000 0.666 254 V HN 0.274 nan 8.190 nan 0.000 0.456 255 Y N 2.033 122.316 120.300 -0.027 0.000 2.081 255 Y HA -0.283 4.271 4.550 0.007 0.000 0.280 255 Y C 2.413 178.258 175.900 -0.092 0.000 1.163 255 Y CA 1.788 59.854 58.100 -0.056 0.000 1.135 255 Y CB -0.817 37.561 38.460 -0.136 0.000 0.970 255 Y HN 0.322 nan 8.280 nan 0.000 0.498 256 D N -0.671 119.543 120.400 -0.310 0.000 2.154 256 D HA -0.254 4.390 4.640 0.007 0.000 0.190 256 D C 2.083 178.282 176.300 -0.169 0.000 1.003 256 D CA 2.131 55.926 54.000 -0.341 0.000 0.849 256 D CB -0.626 39.992 40.800 -0.303 0.000 0.942 256 D HN 0.522 nan 8.370 nan 0.000 0.446 257 H N 0.076 119.164 119.070 0.030 0.000 2.387 257 H HA -0.060 4.499 4.556 0.006 0.000 0.299 257 H C 2.291 177.614 175.328 -0.009 0.000 1.099 257 H CA 1.264 57.395 56.048 0.139 0.000 1.315 257 H CB -0.818 29.088 29.762 0.240 0.000 1.380 257 H HN 0.117 nan 8.280 nan 0.000 0.513 258 T N 0.999 115.575 114.554 0.036 0.000 2.746 258 T HA -0.077 4.277 4.350 0.007 0.000 0.267 258 T C 2.324 176.965 174.700 -0.098 0.000 1.039 258 T CA 0.975 63.042 62.100 -0.055 0.000 1.142 258 T CB -0.250 68.628 68.868 0.017 0.000 0.866 258 T HN 0.215 nan 8.240 nan 0.000 0.444 259 I N 0.723 121.188 120.570 -0.176 0.000 2.286 259 I HA -0.198 3.976 4.170 0.007 0.000 0.248 259 I C 2.687 178.756 176.117 -0.080 0.000 1.115 259 I CA 1.396 62.583 61.300 -0.189 0.000 1.392 259 I CB -0.338 37.456 38.000 -0.343 0.000 1.065 259 I HN 0.318 nan 8.210 nan 0.000 0.418 260 Q N 1.593 121.385 119.800 -0.013 0.000 2.046 260 Q HA -0.167 4.177 4.340 0.007 0.000 0.200 260 Q C 2.169 178.197 176.000 0.047 0.000 0.975 260 Q CA 1.742 57.583 55.803 0.062 0.000 0.836 260 Q CB -0.178 28.688 28.738 0.213 0.000 0.896 260 Q HN 0.447 nan 8.270 nan 0.000 0.428 261 I N 0.826 121.402 120.570 0.011 0.000 2.151 261 I HA -0.351 3.823 4.170 0.007 0.000 0.243 261 I C 2.411 178.477 176.117 -0.085 0.000 1.080 261 I CA 1.240 62.480 61.300 -0.099 0.000 1.339 261 I CB -0.624 37.207 38.000 -0.281 0.000 1.039 261 I HN 0.399 nan 8.210 nan 0.000 0.409 262 A N 0.471 123.272 122.820 -0.033 0.000 1.883 262 A HA -0.276 4.048 4.320 0.007 0.000 0.217 262 A C 1.925 179.540 177.584 0.051 0.000 1.186 262 A CA 2.398 54.483 52.037 0.080 0.000 0.624 262 A CB -0.760 18.341 19.000 0.168 0.000 0.822 262 A HN 0.371 nan 8.150 nan 0.000 0.444 263 D N -0.655 119.747 120.400 0.003 0.000 2.117 263 D HA -0.087 4.557 4.640 0.007 0.000 0.197 263 D C 2.080 178.306 176.300 -0.124 0.000 0.987 263 D CA 1.863 55.847 54.000 -0.027 0.000 0.829 263 D CB -0.553 40.228 40.800 -0.031 0.000 0.961 263 D HN 0.443 nan 8.370 nan 0.000 0.460 264 T N -0.115 114.325 114.554 -0.190 0.000 2.788 264 T HA -0.096 4.258 4.350 0.007 0.000 0.268 264 T C 2.185 176.473 174.700 -0.686 0.000 1.044 264 T CA 0.652 62.489 62.100 -0.438 0.000 1.139 264 T CB -0.374 68.268 68.868 -0.376 0.000 0.867 264 T HN -0.020 nan 8.240 nan 0.000 0.454 265 V N 1.571 121.251 119.914 -0.390 0.000 2.358 265 V HA -0.127 3.997 4.120 0.007 0.000 0.246 265 V C 2.716 178.685 176.094 -0.209 0.000 1.047 265 V CA 1.513 63.633 62.300 -0.300 0.000 1.035 265 V CB -0.505 31.221 31.823 -0.161 0.000 0.658 265 V HN 0.356 nan 8.190 nan 0.000 0.452 266 E N 0.006 120.120 120.200 -0.143 0.000 2.085 266 E HA -0.207 4.147 4.350 0.007 0.000 0.194 266 E C 2.335 178.893 176.600 -0.070 0.000 0.994 266 E CA 1.875 58.224 56.400 -0.085 0.000 0.801 266 E CB -0.897 28.803 29.700 -0.000 0.000 0.743 266 E HN 0.539 nan 8.360 nan 0.000 0.453 267 T N 0.869 115.350 114.554 -0.123 0.000 2.699 267 T HA -0.145 4.209 4.350 0.007 0.000 0.268 267 T C 1.742 176.506 174.700 0.106 0.000 1.036 267 T CA 1.199 63.264 62.100 -0.059 0.000 1.147 267 T CB -0.385 68.400 68.868 -0.138 0.000 0.862 267 T HN 0.211 nan 8.240 nan 0.000 0.446 268 F N 0.914 120.840 119.950 -0.040 0.000 2.128 268 F HA -0.029 4.498 4.527 -0.000 0.000 0.295 268 F C 2.828 178.588 175.800 -0.065 0.000 1.100 268 F CA 0.382 58.349 58.000 -0.055 0.000 1.260 268 F CB -0.218 38.738 39.000 -0.074 0.000 1.009 268 F HN -0.049 nan 8.300 nan 0.000 0.476 269 R N 0.465 121.029 120.500 0.106 0.000 2.113 269 R HA -0.232 4.113 4.340 0.007 0.000 0.244 269 R C 1.626 177.935 176.300 0.016 0.000 1.142 269 R CA 2.088 58.195 56.100 0.012 0.000 0.953 269 R CB -0.777 29.490 30.300 -0.056 0.000 0.860 269 R HN 0.262 nan 8.270 nan 0.000 0.438 270 D N 0.393 120.810 120.400 0.028 0.000 2.084 270 D HA -0.077 4.567 4.640 0.007 0.000 0.194 270 D C 1.933 178.254 176.300 0.035 0.000 0.990 270 D CA 0.994 55.009 54.000 0.025 0.000 0.826 270 D CB -0.085 40.731 40.800 0.025 0.000 0.971 270 D HN 0.094 nan 8.370 nan 0.000 0.453 271 I N -0.255 120.352 120.570 0.062 0.000 2.127 271 I HA -0.267 3.907 4.170 0.007 0.000 0.241 271 I C 2.403 178.531 176.117 0.019 0.000 1.075 271 I CA 0.717 62.047 61.300 0.049 0.000 1.334 271 I CB -0.186 37.860 38.000 0.076 0.000 1.040 271 I HN -0.038 nan 8.210 nan 0.000 0.405 272 V N 0.826 120.747 119.914 0.012 0.000 2.490 272 V HA -0.257 3.868 4.120 0.007 0.000 0.250 272 V C 2.583 178.672 176.094 -0.009 0.000 1.061 272 V CA 2.123 64.413 62.300 -0.016 0.000 1.064 272 V CB -0.750 31.051 31.823 -0.037 0.000 0.670 272 V HN 0.619 nan 8.190 nan 0.000 0.461 273 S N 0.792 116.491 115.700 -0.002 0.000 2.402 273 S HA -0.080 4.394 4.470 0.007 0.000 0.229 273 S C 2.010 176.614 174.600 0.008 0.000 1.021 273 S CA 1.292 59.491 58.200 -0.001 0.000 0.974 273 S CB -0.642 62.556 63.200 -0.004 0.000 0.800 273 S HN 0.542 nan 8.310 nan 0.000 0.484 274 G N 1.190 109.997 108.800 0.011 0.000 2.511 274 G HA2 0.062 4.026 3.960 0.007 0.000 0.217 274 G HA3 0.062 4.026 3.960 0.007 0.000 0.217 274 G C 1.215 176.129 174.900 0.024 0.000 1.133 274 G CA 0.343 45.453 45.100 0.017 0.000 0.792 274 G HN 0.406 nan 8.290 nan 0.000 0.539 275 L N 0.080 121.314 121.223 0.018 0.000 2.137 275 L HA -0.059 4.285 4.340 0.007 0.000 0.213 275 L C 2.612 179.511 176.870 0.050 0.000 1.085 275 L CA 1.047 55.902 54.840 0.024 0.000 0.760 275 L CB -0.516 41.542 42.059 -0.001 0.000 0.893 275 L HN 0.158 nan 8.230 nan 0.000 0.434 276 L N -1.075 120.171 121.223 0.039 0.000 2.109 276 L HA -0.147 4.197 4.340 0.007 0.000 0.207 276 L C 1.973 178.908 176.870 0.107 0.000 1.086 276 L CA 1.503 56.379 54.840 0.059 0.000 0.760 276 L CB -0.719 41.355 42.059 0.025 0.000 0.910 276 L HN 0.245 nan 8.230 nan 0.000 0.437 277 D N -1.384 119.057 120.400 0.069 0.000 2.178 277 D HA -0.139 4.505 4.640 0.007 0.000 0.202 277 D C 2.298 178.634 176.300 0.060 0.000 0.974 277 D CA 1.063 55.099 54.000 0.060 0.000 0.841 277 D CB -0.055 40.767 40.800 0.036 0.000 0.953 277 D HN 0.140 nan 8.370 nan 0.000 0.478 278 V N 0.262 120.215 119.914 0.064 0.000 2.343 278 V HA -0.275 3.849 4.120 0.007 0.000 0.247 278 V C 2.067 178.206 176.094 0.075 0.000 1.051 278 V CA 1.461 63.794 62.300 0.055 0.000 1.036 278 V CB -0.778 31.074 31.823 0.048 0.000 0.654 278 V HN 0.251 nan 8.190 nan 0.000 0.451 279 Y N 0.305 120.600 120.300 -0.009 0.000 2.200 279 Y HA -0.211 4.341 4.550 0.004 0.000 0.290 279 Y C 2.280 178.175 175.900 -0.009 0.000 1.137 279 Y CA 1.622 59.716 58.100 -0.010 0.000 1.163 279 Y CB -0.149 38.305 38.460 -0.010 0.000 0.988 279 Y HN 0.176 nan 8.280 nan 0.000 0.518 280 L N -0.291 121.029 121.223 0.162 0.000 2.012 280 L HA -0.248 4.096 4.340 0.007 0.000 0.210 280 L C 2.514 179.358 176.870 -0.042 0.000 1.073 280 L CA 2.299 57.179 54.840 0.068 0.000 0.748 280 L CB -1.043 41.069 42.059 0.088 0.000 0.891 280 L HN 0.196 nan 8.230 nan 0.000 0.431 281 S N -1.660 114.023 115.700 -0.029 0.000 2.402 281 S HA -0.169 4.305 4.470 0.007 0.000 0.229 281 S C 2.129 176.678 174.600 -0.085 0.000 1.021 281 S CA 1.222 59.396 58.200 -0.044 0.000 0.974 281 S CB -0.302 62.885 63.200 -0.021 0.000 0.800 281 S HN 0.633 nan 8.310 nan 0.000 0.484 282 S N 0.563 116.186 115.700 -0.128 0.000 2.402 282 S HA -0.030 4.445 4.470 0.007 0.000 0.229 282 S C 1.782 176.257 174.600 -0.208 0.000 1.021 282 S CA 1.024 59.129 58.200 -0.159 0.000 0.974 282 S CB -0.177 62.919 63.200 -0.173 0.000 0.800 282 S HN 0.288 nan 8.310 nan 0.000 0.484 283 V N 0.857 120.596 119.914 -0.291 0.000 2.426 283 V HA 0.003 4.127 4.120 0.007 0.000 0.242 283 V C 2.601 178.613 176.094 -0.136 0.000 1.036 283 V CA 1.783 63.926 62.300 -0.263 0.000 1.044 283 V CB -0.634 30.954 31.823 -0.391 0.000 0.688 283 V HN 0.481 nan 8.190 nan 0.000 0.462 284 S N 0.782 116.421 115.700 -0.101 0.000 2.402 284 S HA -0.249 4.225 4.470 0.007 0.000 0.233 284 S C 1.799 176.365 174.600 -0.056 0.000 1.030 284 S CA 2.059 60.224 58.200 -0.059 0.000 1.003 284 S CB -0.505 62.672 63.200 -0.039 0.000 0.813 284 S HN 0.766 nan 8.310 nan 0.000 0.477 285 N N 1.124 119.785 118.700 -0.066 0.000 2.300 285 N HA -0.008 4.736 4.740 0.007 0.000 0.179 285 N C 1.465 176.940 175.510 -0.058 0.000 1.016 285 N CA 0.979 53.996 53.050 -0.056 0.000 0.876 285 N CB -0.077 38.377 38.487 -0.054 0.000 0.979 285 N HN 0.225 nan 8.380 nan 0.000 0.432 286 K N -0.677 119.678 120.400 -0.074 0.000 2.211 286 K HA -0.037 4.287 4.320 0.007 0.000 0.203 286 K C 1.558 178.126 176.600 -0.054 0.000 1.050 286 K CA 1.212 57.459 56.287 -0.066 0.000 0.945 286 K CB -0.106 32.345 32.500 -0.081 0.000 0.732 286 K HN 0.250 nan 8.250 nan 0.000 0.451 287 T N 1.244 115.766 114.554 -0.053 0.000 2.668 287 T HA -0.128 4.226 4.350 0.007 0.000 0.262 287 T C 1.584 176.263 174.700 -0.036 0.000 1.045 287 T CA 1.483 63.559 62.100 -0.040 0.000 1.152 287 T CB -0.325 68.523 68.868 -0.034 0.000 0.864 287 T HN 0.214 nan 8.240 nan 0.000 0.419 288 N N 0.719 119.397 118.700 -0.036 0.000 2.096 288 N HA -0.136 4.608 4.740 0.007 0.000 0.195 288 N C 1.865 177.351 175.510 -0.040 0.000 1.017 288 N CA 1.594 54.623 53.050 -0.035 0.000 0.870 288 N CB -0.093 38.374 38.487 -0.033 0.000 1.024 288 N HN 0.524 nan 8.380 nan 0.000 0.434 289 E N -0.758 119.417 120.200 -0.043 0.000 2.028 289 E HA -0.071 4.283 4.350 0.007 0.000 0.190 289 E C 1.976 178.548 176.600 -0.046 0.000 0.984 289 E CA 0.902 57.275 56.400 -0.046 0.000 0.800 289 E CB -0.001 29.673 29.700 -0.042 0.000 0.758 289 E HN 0.073 nan 8.360 nan 0.000 0.448 290 V N 1.631 121.521 119.914 -0.040 0.000 2.317 290 V HA -0.346 3.778 4.120 0.007 0.000 0.251 290 V C 2.384 178.456 176.094 -0.037 0.000 1.065 290 V CA 1.556 63.835 62.300 -0.035 0.000 1.049 290 V CB -0.444 31.362 31.823 -0.029 0.000 0.651 290 V HN 0.372 nan 8.190 nan 0.000 0.450 291 M N -0.537 119.040 119.600 -0.038 0.000 2.080 291 M HA -0.203 4.282 4.480 0.007 0.000 0.260 291 M C 2.213 178.478 176.300 -0.059 0.000 1.068 291 M CA 1.940 57.217 55.300 -0.039 0.000 1.109 291 M CB -0.985 31.596 32.600 -0.032 0.000 1.342 291 M HN 0.345 nan 8.290 nan 0.000 0.405 292 K N -0.361 119.994 120.400 -0.076 0.000 2.026 292 K HA -0.099 4.225 4.320 0.007 0.000 0.208 292 K C 2.032 178.540 176.600 -0.154 0.000 1.048 292 K CA 1.157 57.368 56.287 -0.127 0.000 0.929 292 K CB -0.396 32.033 32.500 -0.119 0.000 0.713 292 K HN 0.076 nan 8.250 nan 0.000 0.439 293 V N 2.022 121.874 119.914 -0.103 0.000 2.252 293 V HA -0.288 3.836 4.120 0.007 0.000 0.249 293 V C 2.232 178.288 176.094 -0.063 0.000 1.056 293 V CA 1.770 64.022 62.300 -0.080 0.000 1.022 293 V CB -0.397 31.398 31.823 -0.047 0.000 0.641 293 V HN 0.345 nan 8.190 nan 0.000 0.445 294 L N -0.441 120.754 121.223 -0.046 0.000 2.043 294 L HA -0.245 4.099 4.340 0.007 0.000 0.212 294 L C 2.495 179.346 176.870 -0.033 0.000 1.075 294 L CA 2.379 57.204 54.840 -0.024 0.000 0.752 294 L CB -0.425 41.623 42.059 -0.018 0.000 0.891 294 L HN 0.430 nan 8.230 nan 0.000 0.432 295 T N -0.073 114.438 114.554 -0.072 0.000 2.942 295 T HA -0.103 4.252 4.350 0.007 0.000 0.265 295 T C 1.679 176.299 174.700 -0.133 0.000 1.062 295 T CA 1.389 63.443 62.100 -0.076 0.000 1.139 295 T CB -0.212 68.611 68.868 -0.074 0.000 0.883 295 T HN 0.515 nan 8.240 nan 0.000 0.468 296 I N -0.228 120.176 120.570 -0.277 0.000 2.193 296 I HA 0.042 4.216 4.170 0.007 0.000 0.240 296 I C 2.103 178.176 176.117 -0.073 0.000 1.084 296 I CA 1.169 62.268 61.300 -0.336 0.000 1.365 296 I CB -0.734 36.933 38.000 -0.555 0.000 1.064 296 I HN -0.040 nan 8.210 nan 0.000 0.410 297 I N 1.852 122.415 120.570 -0.011 0.000 2.194 297 I HA -0.321 3.854 4.170 0.007 0.000 0.246 297 I C 2.722 178.943 176.117 0.174 0.000 1.093 297 I CA 1.958 63.342 61.300 0.139 0.000 1.355 297 I CB -0.785 37.308 38.000 0.154 0.000 1.046 297 I HN 0.436 nan 8.210 nan 0.000 0.413 298 A N -1.335 121.538 122.820 0.089 0.000 1.858 298 A HA -0.261 4.063 4.320 0.007 0.000 0.216 298 A C 2.499 180.130 177.584 0.079 0.000 1.190 298 A CA 2.475 54.566 52.037 0.090 0.000 0.617 298 A CB -1.332 17.697 19.000 0.049 0.000 0.827 298 A HN 0.391 nan 8.150 nan 0.000 0.443 299 T N -0.201 114.392 114.554 0.064 0.000 2.915 299 T HA -0.063 4.291 4.350 0.007 0.000 0.269 299 T C 1.685 176.399 174.700 0.023 0.000 1.071 299 T CA 1.486 63.634 62.100 0.079 0.000 1.132 299 T CB -0.672 68.321 68.868 0.209 0.000 0.878 299 T HN 0.554 nan 8.240 nan 0.000 0.479 300 I N -3.058 117.480 120.570 -0.054 0.000 2.385 300 I HA 0.214 4.388 4.170 0.007 0.000 0.244 300 I C 1.631 177.616 176.117 -0.220 0.000 1.089 300 I CA 0.972 62.141 61.300 -0.218 0.000 1.410 300 I CB -0.667 37.085 38.000 -0.413 0.000 1.117 300 I HN 0.029 nan 8.210 nan 0.000 0.429 301 F N 0.913 120.888 119.950 0.041 0.000 2.771 301 F HA 0.104 4.635 4.527 0.007 0.000 0.299 301 F C 2.249 178.070 175.800 0.035 0.000 1.177 301 F CA 0.221 58.241 58.000 0.032 0.000 1.450 301 F CB -0.157 38.857 39.000 0.025 0.000 1.114 301 F HN 0.098 nan 8.300 nan 0.000 0.587 302 M N 0.540 120.229 119.600 0.149 0.000 2.171 302 M HA -0.001 4.484 4.480 0.007 0.000 0.260 302 M C -0.236 176.128 176.300 0.106 0.000 1.087 302 M CA 1.358 56.721 55.300 0.106 0.000 1.154 302 M CB -2.069 30.564 32.600 0.054 0.000 1.331 302 M HN -0.083 nan 8.290 nan 0.000 0.431 303 P HA -0.069 nan 4.420 nan 0.000 0.219 303 P C 1.878 179.279 177.300 0.167 0.000 1.150 303 P CA 1.165 64.334 63.100 0.116 0.000 0.814 303 P CB -0.145 31.575 31.700 0.034 0.000 0.787 304 L N -0.484 120.803 121.223 0.107 0.000 2.046 304 L HA -0.115 4.229 4.340 0.007 0.000 0.208 304 L C 2.390 179.323 176.870 0.106 0.000 1.077 304 L CA 1.956 56.855 54.840 0.098 0.000 0.747 304 L CB -1.698 40.429 42.059 0.114 0.000 0.896 304 L HN 0.033 nan 8.230 nan 0.000 0.432 305 T N -0.363 114.280 114.554 0.148 0.000 2.962 305 T HA -0.171 4.183 4.350 0.007 0.000 0.270 305 T C 1.477 176.233 174.700 0.094 0.000 1.088 305 T CA 0.979 63.145 62.100 0.109 0.000 1.127 305 T CB -0.244 68.695 68.868 0.118 0.000 0.883 305 T HN 0.309 nan 8.240 nan 0.000 0.493 306 F N 2.302 122.239 119.950 -0.022 0.000 2.149 306 F HA 0.068 4.600 4.527 0.007 0.000 0.294 306 F C 1.937 177.668 175.800 -0.114 0.000 1.095 306 F CA 0.799 58.766 58.000 -0.054 0.000 1.276 306 F CB -0.258 38.714 39.000 -0.046 0.000 1.023 306 F HN 0.174 nan 8.300 nan 0.000 0.480 307 I N -0.487 119.849 120.570 -0.388 0.000 2.353 307 I HA 0.037 4.211 4.170 0.007 0.000 0.248 307 I C 2.325 178.089 176.117 -0.587 0.000 1.119 307 I CA 1.346 62.282 61.300 -0.607 0.000 1.417 307 I CB -1.370 36.466 38.000 -0.274 0.000 1.078 307 I HN 0.115 nan 8.210 nan 0.000 0.421 308 A N 1.738 124.381 122.820 -0.295 0.000 2.070 308 A HA 0.018 4.342 4.320 0.007 0.000 0.220 308 A C 2.305 179.765 177.584 -0.207 0.000 1.159 308 A CA 1.584 53.511 52.037 -0.183 0.000 0.656 308 A CB -1.326 17.649 19.000 -0.041 0.000 0.800 308 A HN 0.595 nan 8.150 nan 0.000 0.453 309 G N 0.495 109.127 108.800 -0.279 0.000 2.494 309 G HA2 0.030 3.994 3.960 0.007 0.000 0.216 309 G HA3 0.030 3.994 3.960 0.007 0.000 0.216 309 G C 1.356 176.078 174.900 -0.297 0.000 1.140 309 G CA 0.705 45.678 45.100 -0.211 0.000 0.801 309 G HN 0.817 nan 8.290 nan 0.000 0.536 310 I N -2.693 117.521 120.570 -0.593 0.000 3.241 310 I HA 0.120 4.294 4.170 0.007 0.000 0.280 310 I C -0.160 175.833 176.117 -0.206 0.000 1.320 310 I CA 0.185 61.171 61.300 -0.522 0.000 1.413 310 I CB -0.248 37.324 38.000 -0.713 0.000 1.060 310 I HN -0.065 nan 8.210 nan 0.000 0.500 311 Y N 2.535 122.775 120.300 -0.101 0.000 2.854 311 Y HA 0.714 5.268 4.550 0.007 0.000 0.330 311 Y C 0.789 176.672 175.900 -0.029 0.000 1.037 311 Y CA -1.752 56.318 58.100 -0.050 0.000 1.263 311 Y CB 0.398 38.840 38.460 -0.031 0.000 1.120 311 Y HN 0.032 nan 8.280 nan 0.000 0.532 328 P HA 0.105 nan 4.420 nan 0.000 0.245 328 P C 1.038 178.300 177.300 -0.063 0.000 1.212 328 P CA 1.118 64.175 63.100 -0.070 0.000 0.774 328 P CB 0.699 32.448 31.700 0.081 0.000 0.999 329 V N -0.654 119.241 119.914 -0.032 0.000 3.052 329 V HA -0.081 4.043 4.120 0.007 0.000 0.254 329 V C 2.537 178.616 176.094 -0.025 0.000 1.100 329 V CA 0.852 63.142 62.300 -0.017 0.000 1.112 329 V CB -0.241 31.587 31.823 0.009 0.000 0.738 329 V HN -0.051 nan 8.190 nan 0.000 0.469 330 V N -0.018 119.870 119.914 -0.045 0.000 2.244 330 V HA -0.219 3.905 4.120 0.007 0.000 0.244 330 V C 2.336 178.373 176.094 -0.094 0.000 1.042 330 V CA 1.963 64.247 62.300 -0.027 0.000 1.006 330 V CB -0.421 31.438 31.823 0.060 0.000 0.641 330 V HN 0.416 nan 8.190 nan 0.000 0.446 331 L N 0.094 121.193 121.223 -0.206 0.000 2.089 331 L HA -0.269 4.075 4.340 0.007 0.000 0.213 331 L C 2.622 179.439 176.870 -0.088 0.000 1.079 331 L CA 1.769 56.506 54.840 -0.172 0.000 0.758 331 L CB -0.716 41.194 42.059 -0.248 0.000 0.891 331 L HN 0.415 nan 8.230 nan 0.000 0.433 332 A N -0.744 122.033 122.820 -0.071 0.000 1.897 332 A HA -0.107 4.217 4.320 0.007 0.000 0.215 332 A C 2.275 179.841 177.584 -0.029 0.000 1.181 332 A CA 1.424 53.438 52.037 -0.039 0.000 0.620 332 A CB -0.672 18.312 19.000 -0.026 0.000 0.821 332 A HN 0.187 nan 8.150 nan 0.000 0.443 333 V N 0.252 120.150 119.914 -0.027 0.000 2.490 333 V HA -0.290 3.834 4.120 0.007 0.000 0.250 333 V C 2.550 178.629 176.094 -0.025 0.000 1.061 333 V CA 2.050 64.338 62.300 -0.020 0.000 1.064 333 V CB -0.733 31.084 31.823 -0.009 0.000 0.670 333 V HN 0.560 nan 8.190 nan 0.000 0.461 334 M N -0.004 119.577 119.600 -0.031 0.000 2.394 334 M HA -0.012 4.472 4.480 0.007 0.000 0.264 334 M C 2.084 178.367 176.300 -0.028 0.000 1.073 334 M CA 1.672 56.956 55.300 -0.027 0.000 1.111 334 M CB -0.542 32.044 32.600 -0.024 0.000 1.401 334 M HN 0.484 nan 8.290 nan 0.000 0.448 335 G N -0.640 108.144 108.800 -0.028 0.000 2.595 335 G HA2 0.019 3.983 3.960 0.007 0.000 0.213 335 G HA3 0.019 3.983 3.960 0.007 0.000 0.213 335 G C 1.479 176.362 174.900 -0.028 0.000 1.141 335 G CA -0.006 45.079 45.100 -0.024 0.000 0.806 335 G HN 0.224 nan 8.290 nan 0.000 0.530 336 V N 2.247 122.144 119.914 -0.029 0.000 2.270 336 V HA -0.137 3.987 4.120 0.007 0.000 0.245 336 V C 2.683 178.751 176.094 -0.044 0.000 1.043 336 V CA 1.888 64.170 62.300 -0.031 0.000 1.014 336 V CB -0.392 31.415 31.823 -0.025 0.000 0.645 336 V HN 0.598 nan 8.190 nan 0.000 0.447 337 I N -1.228 119.313 120.570 -0.048 0.000 3.444 337 I HA 0.134 4.308 4.170 0.007 0.000 0.287 337 I C 1.942 178.009 176.117 -0.083 0.000 1.302 337 I CA 1.283 62.543 61.300 -0.067 0.000 1.368 337 I CB -0.394 37.571 38.000 -0.058 0.000 1.048 337 I HN 0.128 nan 8.210 nan 0.000 0.487 338 A N 0.905 123.680 122.820 -0.075 0.000 2.044 338 A HA 0.215 4.540 4.320 0.007 0.000 0.213 338 A C 2.126 179.670 177.584 -0.066 0.000 1.169 338 A CA 0.764 52.745 52.037 -0.093 0.000 0.724 338 A CB -0.272 18.669 19.000 -0.099 0.000 0.840 338 A HN 0.307 nan 8.150 nan 0.000 0.463 339 V N 0.719 120.605 119.914 -0.048 0.000 3.354 339 V HA -0.062 4.062 4.120 0.007 0.000 0.258 339 V C 2.161 178.233 176.094 -0.037 0.000 1.159 339 V CA 1.210 63.492 62.300 -0.029 0.000 1.125 339 V CB -0.453 31.360 31.823 -0.017 0.000 0.774 339 V HN 0.742 nan 8.190 nan 0.000 0.464 340 I N -3.224 117.309 120.570 -0.062 0.000 3.111 340 I HA -0.050 4.124 4.170 0.007 0.000 0.272 340 I C 2.164 178.195 176.117 -0.143 0.000 1.268 340 I CA 1.114 62.364 61.300 -0.083 0.000 1.467 340 I CB -0.270 37.675 38.000 -0.093 0.000 1.087 340 I HN 0.090 nan 8.210 nan 0.000 0.467 341 M N 1.250 120.759 119.600 -0.152 0.000 2.115 341 M HA -0.004 4.480 4.480 0.007 0.000 0.261 341 M C 2.494 178.713 176.300 -0.136 0.000 1.079 341 M CA 1.380 56.537 55.300 -0.238 0.000 1.143 341 M CB -1.207 31.334 32.600 -0.098 0.000 1.332 341 M HN 0.165 nan 8.290 nan 0.000 0.421 342 V N 0.042 119.980 119.914 0.039 0.000 2.469 342 V HA -0.146 3.978 4.120 0.007 0.000 0.251 342 V C 1.552 177.697 176.094 0.084 0.000 1.064 342 V CA 0.929 63.310 62.300 0.136 0.000 1.066 342 V CB -0.583 31.293 31.823 0.089 0.000 0.667 342 V HN 0.198 nan 8.190 nan 0.000 0.461 343 V N 0.053 119.981 119.914 0.025 0.000 2.525 343 V HA 0.208 4.333 4.120 0.007 0.000 0.326 343 V C 0.281 176.393 176.094 0.029 0.000 1.477 343 V CA 0.370 62.681 62.300 0.019 0.000 1.579 343 V CB -0.794 31.034 31.823 0.009 0.000 1.489 343 V HN 0.672 nan 8.190 nan 0.000 0.541 344 Y N -0.151 120.033 120.300 -0.192 0.000 2.498 344 Y HA 0.234 4.789 4.550 0.007 0.000 0.298 344 Y C 0.947 176.687 175.900 -0.266 0.000 0.994 344 Y CA -0.011 57.917 58.100 -0.287 0.000 0.958 344 Y CB 0.261 38.444 38.460 -0.461 0.000 1.402 344 Y HN 0.265 nan 8.280 nan 0.000 0.581 345 F N 1.567 121.563 119.950 0.076 0.000 2.696 345 F HA 0.304 4.835 4.527 0.007 0.000 0.296 345 F C 1.151 176.929 175.800 -0.036 0.000 1.181 345 F CA 0.066 58.057 58.000 -0.015 0.000 1.411 345 F CB 0.371 39.401 39.000 0.050 0.000 1.014 345 F HN -0.126 nan 8.300 nan 0.000 0.512 346 K N 1.137 121.574 120.400 0.061 0.000 2.478 346 K HA 0.131 4.455 4.320 0.007 0.000 0.205 346 K C 0.207 176.787 176.600 -0.033 0.000 1.033 346 K CA 0.080 56.380 56.287 0.023 0.000 1.091 346 K CB 0.205 32.718 32.500 0.022 0.000 0.844 346 K HN -0.023 nan 8.250 nan 0.000 0.507 347 K N 0.822 121.165 120.400 -0.094 0.000 3.206 347 K HA 0.180 4.504 4.320 0.007 0.000 0.180 347 K C -0.721 175.787 176.600 -0.153 0.000 1.088 347 K CA -0.179 56.022 56.287 -0.144 0.000 0.872 347 K CB 0.052 32.420 32.500 -0.221 0.000 0.976 347 K HN 0.051 nan 8.250 nan 0.000 0.564 348 K N 0.225 120.585 120.400 -0.067 0.000 6.589 348 K HA -0.100 4.225 4.320 0.007 0.000 0.697 348 K C -1.404 175.200 176.600 0.006 0.000 1.124 348 K CA -0.488 55.779 56.287 -0.033 0.000 1.067 348 K CB -0.111 32.367 32.500 -0.036 0.000 1.848 348 K HN 0.159 nan 8.250 nan 0.000 0.963 349 K N 0.000 120.414 120.400 0.023 0.000 2.780 349 K HA 0.000 4.324 4.320 0.007 0.000 0.191 349 K CA 0.000 56.287 56.287 0.000 0.000 0.838 349 K CB 0.000 32.508 32.500 0.013 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543