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 1vj0_1_D DATA FIRST_RESID 3 DATA SEQUENCE GLKAHAMVLE KFNQPLVYKE FEISDIPRGS ILVEILSAGV CGSDVHMFRG DATA SEQUENCE EDPRVPLPII LGHEGAGRVV EVNGEKRDLN GELLKPGDLI VWNRGITCGE DATA SEQUENCE CYWCKVSKEP YLCPNRKVYG INRGCSEYPH LRGCYSSHIV LDPETDVLKV DATA SEQUENCE SEKDDLDVLA MAMCSGATAY HAFDEYPESF AGKTVVIQGA GPLGLFGVVI DATA SEQUENCE ARSLGAENVI VIAGSPNRLK LAEEIGADLT LNRRETSVEE RRKAIMDITH DATA SEQUENCE GRGADFILEA TGDSRALLEG SELLRRGGFY SVAGVAVPQD PVPFKVYEWL DATA SEQUENCE VLKNATFKGI WVSDTSHFVK TVSITSRNYQ LLSKLITHRL PLKEANKALE DATA SEQUENCE LMESREALKV ILYPE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 3 G C 0.000 174.911 174.900 0.018 0.000 0.946 3 G CA 0.000 45.116 45.100 0.027 0.000 0.502 4 L N 0.156 121.377 121.223 -0.003 0.000 2.380 4 L HA 0.697 5.034 4.340 -0.004 0.000 0.273 4 L C 0.794 177.653 176.870 -0.018 0.000 1.138 4 L CA -0.258 54.554 54.840 -0.047 0.000 0.832 4 L CB 0.510 42.478 42.059 -0.151 0.000 1.124 4 L HN 0.812 nan 8.230 nan 0.000 0.454 5 K N 4.832 125.238 120.400 0.010 0.000 2.263 5 K HA 0.759 5.076 4.320 -0.004 0.000 0.282 5 K C -0.317 176.344 176.600 0.102 0.000 1.089 5 K CA 0.086 56.417 56.287 0.073 0.000 0.907 5 K CB 0.733 33.292 32.500 0.099 0.000 1.148 5 K HN 0.883 nan 8.250 nan 0.000 0.470 6 A N 2.792 125.686 122.820 0.123 0.000 2.294 6 A HA 0.860 5.177 4.320 -0.004 0.000 0.330 6 A C -0.165 177.578 177.584 0.264 0.000 1.133 6 A CA -0.633 51.514 52.037 0.184 0.000 0.836 6 A CB 0.474 19.542 19.000 0.114 0.000 1.190 6 A HN 1.060 nan 8.150 nan 0.000 0.492 7 H N -0.921 118.265 119.070 0.193 0.000 2.821 7 H HA 0.859 5.412 4.556 -0.004 0.000 0.373 7 H C -0.852 174.540 175.328 0.107 0.000 1.165 7 H CA -0.460 55.633 56.048 0.076 0.000 1.154 7 H CB 1.708 31.470 29.762 -0.001 0.000 1.765 7 H HN 1.044 nan 8.280 nan 0.000 0.549 8 A N 2.510 125.444 122.820 0.189 0.000 2.602 8 A HA 0.536 4.854 4.320 -0.004 0.000 0.290 8 A C -1.233 176.476 177.584 0.208 0.000 1.114 8 A CA -1.007 51.140 52.037 0.184 0.000 0.683 8 A CB 2.082 21.163 19.000 0.136 0.000 1.281 8 A HN 0.531 nan 8.150 nan 0.000 0.416 9 M N 1.920 121.663 119.600 0.238 0.000 2.101 9 M HA 0.426 4.903 4.480 -0.004 0.000 0.340 9 M C -0.865 175.582 176.300 0.244 0.000 1.057 9 M CA -0.481 54.968 55.300 0.248 0.000 0.984 9 M CB 0.604 33.356 32.600 0.253 0.000 1.560 9 M HN 0.371 nan 8.290 nan 0.000 0.435 10 V N 4.817 124.853 119.914 0.203 0.000 2.459 10 V HA 0.384 4.502 4.120 -0.004 0.000 0.295 10 V C -0.373 175.810 176.094 0.148 0.000 1.029 10 V CA -0.947 61.454 62.300 0.169 0.000 0.874 10 V CB 2.181 34.101 31.823 0.163 0.000 0.985 10 V HN 0.690 nan 8.190 nan 0.000 0.438 11 L N 4.803 126.100 121.223 0.123 0.000 2.295 11 L HA 0.393 4.731 4.340 -0.004 0.000 0.288 11 L C 0.928 177.779 176.870 -0.032 0.000 1.079 11 L CA 0.822 55.710 54.840 0.080 0.000 0.830 11 L CB 0.377 42.495 42.059 0.099 0.000 1.200 11 L HN 0.746 nan 8.230 nan 0.000 0.438 12 E N 3.593 123.762 120.200 -0.052 0.000 2.201 12 E HA 0.179 4.527 4.350 -0.004 0.000 0.193 12 E C 0.157 176.640 176.600 -0.195 0.000 0.957 12 E CA 0.720 57.065 56.400 -0.092 0.000 0.858 12 E CB 0.210 29.884 29.700 -0.043 0.000 0.816 12 E HN 0.540 nan 8.360 nan 0.000 0.475 13 K N 1.029 121.294 120.400 -0.225 0.000 2.498 13 K HA 0.435 4.753 4.320 -0.004 0.000 0.254 13 K C -1.011 175.387 176.600 -0.338 0.000 0.933 13 K CA -0.755 55.353 56.287 -0.299 0.000 0.806 13 K CB 0.487 32.895 32.500 -0.152 0.000 1.301 13 K HN -0.093 nan 8.250 nan 0.000 0.432 14 F N 2.446 122.279 119.950 -0.196 0.000 2.553 14 F HA 0.174 4.699 4.527 -0.004 0.000 0.356 14 F C 1.463 177.023 175.800 -0.400 0.000 1.142 14 F CA 0.372 58.172 58.000 -0.333 0.000 1.322 14 F CB 0.456 39.340 39.000 -0.193 0.000 1.126 14 F HN 0.810 nan 8.300 nan 0.000 0.599 15 N N 0.282 118.680 118.700 -0.503 0.000 2.713 15 N HA -0.248 4.490 4.740 -0.004 0.000 0.251 15 N C -0.553 174.873 175.510 -0.140 0.000 1.117 15 N CA 0.817 53.667 53.050 -0.333 0.000 0.770 15 N CB -1.007 37.468 38.487 -0.020 0.000 1.137 15 N HN 0.703 nan 8.380 nan 0.000 0.566 16 Q N -0.114 119.534 119.800 -0.253 0.000 2.353 16 Q HA 0.451 4.789 4.340 -0.004 0.000 0.268 16 Q C -2.540 173.605 176.000 0.243 0.000 1.045 16 Q CA -1.738 54.092 55.803 0.044 0.000 0.811 16 Q CB 1.992 30.725 28.738 -0.009 0.000 1.305 16 Q HN -0.060 nan 8.270 nan 0.000 0.447 17 P HA -0.083 nan 4.420 nan 0.000 0.264 17 P C -0.500 176.979 177.300 0.297 0.000 1.183 17 P CA 0.365 63.669 63.100 0.340 0.000 0.763 17 P CB 0.404 32.211 31.700 0.179 0.000 0.807 18 L N 2.374 123.799 121.223 0.338 0.000 2.514 18 L HA 0.100 4.437 4.340 -0.004 0.000 0.280 18 L C 0.663 177.643 176.870 0.183 0.000 1.223 18 L CA -0.017 54.977 54.840 0.258 0.000 0.864 18 L CB -0.190 42.030 42.059 0.267 0.000 1.118 18 L HN 0.205 nan 8.230 nan 0.000 0.494 19 V N 0.835 120.848 119.914 0.164 0.000 2.555 19 V HA 0.319 4.437 4.120 -0.004 0.000 0.302 19 V C -0.449 175.754 176.094 0.180 0.000 1.038 19 V CA -1.089 61.301 62.300 0.150 0.000 0.887 19 V CB 1.311 33.195 31.823 0.102 0.000 0.991 19 V HN 0.525 nan 8.190 nan 0.000 0.434 20 Y N 3.677 124.018 120.300 0.068 0.000 2.717 20 Y HA 0.394 4.941 4.550 -0.004 0.000 0.330 20 Y C 0.297 176.225 175.900 0.048 0.000 1.217 20 Y CA 0.834 58.978 58.100 0.073 0.000 1.506 20 Y CB 0.339 38.816 38.460 0.029 0.000 1.268 20 Y HN 0.953 nan 8.280 nan 0.000 0.561 21 K N 4.602 124.723 120.400 -0.465 0.000 2.527 21 K HA 0.377 4.695 4.320 -0.004 0.000 0.260 21 K C -1.601 174.646 176.600 -0.589 0.000 0.937 21 K CA -0.693 55.311 56.287 -0.471 0.000 0.826 21 K CB 1.512 33.802 32.500 -0.349 0.000 1.359 21 K HN 0.735 nan 8.250 nan 0.000 0.434 22 E N 1.889 121.762 120.200 -0.545 0.000 2.202 22 E HA 0.449 4.797 4.350 -0.004 0.000 0.272 22 E C -1.393 174.941 176.600 -0.444 0.000 0.951 22 E CA -0.751 55.471 56.400 -0.296 0.000 0.813 22 E CB 1.290 30.917 29.700 -0.121 0.000 1.151 22 E HN 0.271 nan 8.360 nan 0.000 0.398 23 F N 0.957 120.881 119.950 -0.044 0.000 2.557 23 F HA 0.228 4.752 4.527 -0.004 0.000 0.316 23 F C 0.130 175.948 175.800 0.029 0.000 1.141 23 F CA -0.760 57.231 58.000 -0.015 0.000 0.922 23 F CB 1.715 40.706 39.000 -0.016 0.000 1.194 23 F HN 0.253 nan 8.300 nan 0.000 0.443 24 E N 4.053 124.380 120.200 0.211 0.000 2.194 24 E HA 0.309 4.657 4.350 -0.004 0.000 0.284 24 E C -0.857 175.880 176.600 0.227 0.000 1.035 24 E CA -0.399 56.101 56.400 0.165 0.000 0.836 24 E CB 0.863 30.632 29.700 0.115 0.000 1.070 24 E HN 0.358 nan 8.360 nan 0.000 0.401 25 I N 3.671 124.327 120.570 0.144 0.000 2.312 25 I HA 0.026 4.193 4.170 -0.004 0.000 0.290 25 I C 1.099 177.297 176.117 0.135 0.000 1.008 25 I CA 0.169 61.553 61.300 0.141 0.000 1.226 25 I CB 0.872 38.863 38.000 -0.014 0.000 1.371 25 I HN 0.473 nan 8.210 nan 0.000 0.468 26 S N 5.263 121.100 115.700 0.228 0.000 2.440 26 S HA 0.115 4.583 4.470 -0.004 0.000 0.194 26 S C 0.238 174.905 174.600 0.111 0.000 0.952 26 S CA 0.412 58.688 58.200 0.126 0.000 0.898 26 S CB 0.310 63.556 63.200 0.076 0.000 0.875 26 S HN 0.755 nan 8.310 nan 0.000 0.581 27 D N 0.531 121.027 120.400 0.159 0.000 2.497 27 D HA 0.551 5.188 4.640 -0.004 0.000 0.243 27 D C -0.202 176.210 176.300 0.186 0.000 1.039 27 D CA -0.831 53.242 54.000 0.122 0.000 1.052 27 D CB 0.872 41.712 40.800 0.065 0.000 1.344 27 D HN 0.563 nan 8.370 nan 0.000 0.553 28 I N -5.027 115.596 120.570 0.087 0.000 2.846 28 I HA 0.649 4.816 4.170 -0.004 0.000 0.307 28 I C -2.745 173.397 176.117 0.041 0.000 1.053 28 I CA -2.737 58.589 61.300 0.043 0.000 1.050 28 I CB 2.049 40.032 38.000 -0.030 0.000 1.239 28 I HN 0.048 nan 8.210 nan 0.000 0.439 29 P HA 0.084 nan 4.420 nan 0.000 0.269 29 P C -0.375 176.928 177.300 0.004 0.000 1.211 29 P CA -0.033 63.078 63.100 0.018 0.000 0.781 29 P CB 0.327 32.027 31.700 0.001 0.000 0.877 30 R N 1.893 122.396 120.500 0.006 0.000 2.504 30 R HA 0.354 4.692 4.340 -0.004 0.000 0.291 30 R C 1.494 177.791 176.300 -0.004 0.000 0.974 30 R CA 0.534 56.634 56.100 0.001 0.000 1.077 30 R CB -1.868 28.434 30.300 0.003 0.000 0.926 30 R HN 0.971 nan 8.270 nan 0.000 0.407 31 G N 1.032 109.828 108.800 -0.007 0.000 2.205 31 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.261 31 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.261 31 G C 0.654 175.542 174.900 -0.021 0.000 0.980 31 G CA 0.528 45.622 45.100 -0.010 0.000 0.632 31 G HN 1.133 nan 8.290 nan 0.000 0.533 32 S N -0.151 115.532 115.700 -0.028 0.000 2.603 32 S HA 0.644 5.112 4.470 -0.004 0.000 0.268 32 S C 0.166 174.727 174.600 -0.065 0.000 1.317 32 S CA 0.134 58.304 58.200 -0.050 0.000 1.012 32 S CB 0.978 64.144 63.200 -0.057 0.000 0.926 32 S HN 0.447 nan 8.310 nan 0.000 0.539 33 I N 2.102 122.610 120.570 -0.103 0.000 2.389 33 I HA 0.346 4.514 4.170 -0.004 0.000 0.288 33 I C -0.632 175.389 176.117 -0.159 0.000 0.999 33 I CA -0.438 60.789 61.300 -0.121 0.000 1.129 33 I CB 1.273 39.188 38.000 -0.142 0.000 1.288 33 I HN 0.353 nan 8.210 nan 0.000 0.444 34 L N 8.386 129.541 121.223 -0.113 0.000 2.281 34 L HA 0.635 4.972 4.340 -0.004 0.000 0.285 34 L C -0.681 176.144 176.870 -0.074 0.000 1.074 34 L CA 0.082 54.861 54.840 -0.101 0.000 0.817 34 L CB 0.892 42.908 42.059 -0.071 0.000 1.168 34 L HN 0.401 nan 8.230 nan 0.000 0.434 35 V N 5.147 125.006 119.914 -0.092 0.000 2.531 35 V HA 0.350 4.467 4.120 -0.004 0.000 0.301 35 V C -0.178 175.906 176.094 -0.017 0.000 1.034 35 V CA -0.794 61.449 62.300 -0.095 0.000 0.865 35 V CB 1.667 33.312 31.823 -0.297 0.000 0.995 35 V HN 0.768 nan 8.190 nan 0.000 0.424 36 E N 4.867 125.062 120.200 -0.009 0.000 2.180 36 E HA 0.226 4.573 4.350 -0.004 0.000 0.283 36 E C -0.576 175.950 176.600 -0.123 0.000 1.061 36 E CA -0.609 55.675 56.400 -0.192 0.000 0.861 36 E CB 0.681 30.322 29.700 -0.098 0.000 1.056 36 E HN 0.455 nan 8.360 nan 0.000 0.407 37 I N 6.231 126.703 120.570 -0.163 0.000 2.556 37 I HA -0.065 4.103 4.170 -0.004 0.000 0.284 37 I C 1.116 177.227 176.117 -0.010 0.000 1.114 37 I CA 0.491 61.786 61.300 -0.009 0.000 1.418 37 I CB 0.916 38.913 38.000 -0.005 0.000 1.394 37 I HN 0.802 nan 8.210 nan 0.000 0.552 38 L N 4.043 125.292 121.223 0.043 0.000 2.609 38 L HA 0.177 4.515 4.340 -0.004 0.000 0.230 38 L C 0.297 177.203 176.870 0.059 0.000 1.064 38 L CA 0.470 55.333 54.840 0.039 0.000 0.873 38 L CB 0.308 42.383 42.059 0.027 0.000 1.139 38 L HN 0.518 nan 8.230 nan 0.000 0.490 39 S N 0.034 115.766 115.700 0.054 0.000 2.572 39 S HA 0.740 5.208 4.470 -0.004 0.000 0.274 39 S C -0.792 173.831 174.600 0.038 0.000 1.150 39 S CA -0.568 57.662 58.200 0.050 0.000 0.944 39 S CB 2.522 65.733 63.200 0.018 0.000 1.071 39 S HN 0.100 nan 8.310 nan 0.000 0.479 40 A N 1.920 124.765 122.820 0.042 0.000 2.375 40 A HA 0.783 5.100 4.320 -0.004 0.000 0.291 40 A C 0.230 177.831 177.584 0.028 0.000 1.160 40 A CA -0.583 51.483 52.037 0.049 0.000 0.747 40 A CB 0.655 19.711 19.000 0.092 0.000 1.170 40 A HN 0.971 nan 8.150 nan 0.000 0.458 41 G N 0.846 109.653 108.800 0.013 0.000 2.406 41 G HA2 0.478 4.435 3.960 -0.004 0.000 0.251 41 G HA3 0.478 4.435 3.960 -0.004 0.000 0.251 41 G C -0.282 174.638 174.900 0.033 0.000 1.271 41 G CA -0.135 44.966 45.100 0.002 0.000 0.859 41 G HN 0.842 nan 8.290 nan 0.000 0.540 42 V N 2.318 122.246 119.914 0.024 0.000 2.383 42 V HA 0.266 4.384 4.120 -0.004 0.000 0.275 42 V C 0.393 176.515 176.094 0.046 0.000 1.036 42 V CA -0.915 61.424 62.300 0.064 0.000 0.889 42 V CB 0.843 32.660 31.823 -0.011 0.000 0.985 42 V HN 0.851 nan 8.190 nan 0.000 0.459 43 C N 4.083 123.414 119.300 0.053 0.000 2.366 43 C HA 0.632 5.089 4.460 -0.004 0.000 0.345 43 C C 2.009 177.068 174.990 0.116 0.000 1.209 43 C CA 0.249 59.308 59.018 0.068 0.000 2.050 43 C CB 0.984 28.763 27.740 0.066 0.000 2.359 43 C HN 1.081 nan 8.230 nan 0.000 0.527 44 G N 2.340 111.210 108.800 0.118 0.000 2.469 44 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.220 44 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.220 44 G C 1.639 176.666 174.900 0.210 0.000 1.136 44 G CA 1.531 46.711 45.100 0.133 0.000 0.759 44 G HN 1.040 nan 8.290 nan 0.000 0.562 45 S N 0.781 116.625 115.700 0.241 0.000 2.423 45 S HA -0.091 4.376 4.470 -0.004 0.000 0.231 45 S C 1.708 176.473 174.600 0.274 0.000 1.014 45 S CA 1.507 59.875 58.200 0.280 0.000 0.965 45 S CB -0.176 63.141 63.200 0.195 0.000 0.785 45 S HN 0.331 nan 8.310 nan 0.000 0.495 46 D N 1.721 122.268 120.400 0.246 0.000 2.178 46 D HA -0.027 4.611 4.640 -0.004 0.000 0.201 46 D C 2.074 178.511 176.300 0.228 0.000 0.980 46 D CA 0.834 54.969 54.000 0.226 0.000 0.842 46 D CB -0.478 40.452 40.800 0.216 0.000 0.948 46 D HN 0.355 nan 8.370 nan 0.000 0.472 47 V N 1.417 121.426 119.914 0.158 0.000 2.261 47 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 47 V C 2.349 178.526 176.094 0.137 0.000 1.047 47 V CA 1.529 63.885 62.300 0.093 0.000 1.015 47 V CB -0.569 31.229 31.823 -0.042 0.000 0.642 47 V HN 0.314 nan 8.190 nan 0.000 0.446 48 H N -0.500 118.647 119.070 0.128 0.000 2.319 48 H HA -0.194 4.359 4.556 -0.004 0.000 0.297 48 H C 2.406 177.779 175.328 0.076 0.000 1.097 48 H CA 2.296 58.397 56.048 0.087 0.000 1.285 48 H CB -0.319 29.479 29.762 0.059 0.000 1.368 48 H HN 0.370 nan 8.280 nan 0.000 0.495 49 M N -0.565 119.182 119.600 0.245 0.000 2.108 49 M HA -0.174 4.304 4.480 -0.004 0.000 0.261 49 M C 2.374 178.819 176.300 0.243 0.000 1.066 49 M CA 1.436 56.848 55.300 0.187 0.000 1.107 49 M CB -0.461 32.265 32.600 0.211 0.000 1.356 49 M HN 0.093 nan 8.290 nan 0.000 0.406 50 F N 1.047 121.100 119.950 0.172 0.000 2.202 50 F HA -0.182 4.343 4.527 -0.003 0.000 0.301 50 F C 2.155 178.081 175.800 0.210 0.000 1.082 50 F CA 1.471 59.604 58.000 0.223 0.000 1.313 50 F CB -0.022 39.072 39.000 0.156 0.000 1.024 50 F HN -0.044 nan 8.300 nan 0.000 0.495 51 R N 0.640 121.255 120.500 0.192 0.000 2.310 51 R HA 0.204 4.542 4.340 -0.004 0.000 0.202 51 R C 1.439 177.629 176.300 -0.183 0.000 0.933 51 R CA 0.679 56.810 56.100 0.053 0.000 1.054 51 R CB -1.037 29.321 30.300 0.097 0.000 0.985 51 R HN 0.420 nan 8.270 nan 0.000 0.489 52 G N 1.522 109.997 108.800 -0.541 0.000 2.160 52 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.244 52 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.244 52 G C 0.419 174.918 174.900 -0.669 0.000 1.022 52 G CA 0.455 44.718 45.100 -1.394 0.000 0.741 52 G HN 0.437 nan 8.290 nan 0.000 0.508 53 E N -0.652 119.351 120.200 -0.329 0.000 2.476 53 E HA 0.089 4.437 4.350 -0.004 0.000 0.199 53 E C 0.266 176.800 176.600 -0.109 0.000 1.021 53 E CA -0.124 56.194 56.400 -0.137 0.000 0.907 53 E CB 0.550 30.269 29.700 0.032 0.000 0.974 53 E HN 0.379 nan 8.360 nan 0.000 0.489 54 D N 1.001 121.321 120.400 -0.134 0.000 2.329 54 D HA 0.077 4.714 4.640 -0.004 0.000 0.232 54 D C -1.759 174.504 176.300 -0.062 0.000 1.088 54 D CA -2.331 51.635 54.000 -0.057 0.000 0.835 54 D CB 1.607 42.410 40.800 0.005 0.000 1.078 54 D HN -0.124 nan 8.370 nan 0.000 0.495 55 P HA 0.085 nan 4.420 nan 0.000 0.240 55 P C 0.833 178.151 177.300 0.029 0.000 1.190 55 P CA 0.204 63.298 63.100 -0.011 0.000 0.781 55 P CB 0.467 32.156 31.700 -0.018 0.000 0.931 56 R N -0.265 120.256 120.500 0.035 0.000 2.316 56 R HA 0.101 4.439 4.340 -0.004 0.000 0.202 56 R C 0.307 176.653 176.300 0.076 0.000 1.029 56 R CA 0.257 56.386 56.100 0.048 0.000 1.018 56 R CB -0.245 30.082 30.300 0.044 0.000 0.888 56 R HN 0.068 nan 8.270 nan 0.000 0.471 57 V N 4.471 124.459 119.914 0.122 0.000 2.348 57 V HA 0.182 4.300 4.120 -0.004 0.000 0.270 57 V C -1.760 174.467 176.094 0.221 0.000 1.037 57 V CA -1.777 60.635 62.300 0.186 0.000 0.872 57 V CB 1.058 33.046 31.823 0.276 0.000 1.002 57 V HN 0.063 nan 8.190 nan 0.000 0.464 58 P HA 0.469 nan 4.420 nan 0.000 0.279 58 P C -1.075 176.224 177.300 -0.000 0.000 1.252 58 P CA -0.461 62.677 63.100 0.064 0.000 0.811 58 P CB 1.644 33.369 31.700 0.042 0.000 1.035 59 L N 2.214 123.394 121.223 -0.071 0.000 2.386 59 L HA 0.510 4.848 4.340 -0.004 0.000 0.271 59 L C -1.895 174.934 176.870 -0.069 0.000 0.993 59 L CA -1.976 52.778 54.840 -0.144 0.000 0.819 59 L CB 2.119 43.983 42.059 -0.325 0.000 1.294 59 L HN 0.337 nan 8.230 nan 0.000 0.414 60 P HA 0.529 nan 4.420 nan 0.000 0.280 60 P C -1.239 176.064 177.300 0.004 0.000 1.272 60 P CA -0.509 62.569 63.100 -0.037 0.000 0.819 60 P CB 2.511 34.213 31.700 0.003 0.000 1.122 61 I N -0.325 120.254 120.570 0.014 0.000 2.752 61 I HA 0.352 4.520 4.170 -0.004 0.000 0.295 61 I C -1.107 175.036 176.117 0.044 0.000 1.219 61 I CA -1.208 60.112 61.300 0.033 0.000 1.030 61 I CB 1.895 39.916 38.000 0.036 0.000 1.259 61 I HN 0.162 nan 8.210 nan 0.000 0.423 62 I N 7.758 128.345 120.570 0.029 0.000 2.291 62 I HA 0.245 4.413 4.170 -0.004 0.000 0.292 62 I C 0.182 176.265 176.117 -0.056 0.000 1.064 62 I CA -0.284 61.024 61.300 0.014 0.000 1.269 62 I CB 0.576 38.571 38.000 -0.008 0.000 1.418 62 I HN 0.418 nan 8.210 nan 0.000 0.485 63 L N 5.447 126.566 121.223 -0.173 0.000 2.456 63 L HA 0.440 4.778 4.340 -0.004 0.000 0.246 63 L C 0.799 177.253 176.870 -0.693 0.000 1.238 63 L CA -0.131 54.462 54.840 -0.412 0.000 0.826 63 L CB 0.118 41.835 42.059 -0.570 0.000 1.150 63 L HN 0.833 nan 8.230 nan 0.000 0.514 64 G N 0.190 108.614 108.800 -0.627 0.000 3.373 64 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.685 64 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.685 64 G C -0.217 174.683 174.900 -0.001 0.000 1.166 64 G CA -0.151 44.743 45.100 -0.343 0.000 1.063 64 G HN 0.997 nan 8.290 nan 0.000 0.481 65 H N 0.302 119.394 119.070 0.035 0.000 2.784 65 H HA 0.336 4.890 4.556 -0.004 0.000 0.273 65 H C 0.004 175.349 175.328 0.028 0.000 1.112 65 H CA 0.318 56.410 56.048 0.074 0.000 1.162 65 H CB 1.164 30.957 29.762 0.052 0.000 1.586 65 H HN 0.541 nan 8.280 nan 0.000 0.548 66 E N 1.164 121.296 120.200 -0.114 0.000 2.186 66 E HA 0.540 4.888 4.350 -0.004 0.000 0.255 66 E C -0.508 176.001 176.600 -0.151 0.000 0.881 66 E CA -0.703 55.610 56.400 -0.146 0.000 0.752 66 E CB 2.075 31.684 29.700 -0.151 0.000 1.176 66 E HN 0.504 nan 8.360 nan 0.000 0.421 67 G N 1.315 109.906 108.800 -0.347 0.000 2.612 67 G HA2 0.755 4.712 3.960 -0.004 0.000 0.298 67 G HA3 0.755 4.712 3.960 -0.004 0.000 0.298 67 G C -1.438 173.095 174.900 -0.612 0.000 1.336 67 G CA -0.670 44.231 45.100 -0.332 0.000 0.953 67 G HN 0.487 nan 8.290 nan 0.000 0.482 68 A N -0.454 122.237 122.820 -0.216 0.000 2.449 68 A HA 1.027 5.344 4.320 -0.004 0.000 0.302 68 A C 0.064 177.736 177.584 0.146 0.000 1.048 68 A CA -0.011 51.974 52.037 -0.088 0.000 0.708 68 A CB 1.989 20.955 19.000 -0.057 0.000 1.274 68 A HN 2.088 nan 8.150 nan 0.000 0.410 69 G N 0.080 109.041 108.800 0.268 0.000 2.606 69 G HA2 0.618 4.575 3.960 -0.004 0.000 0.300 69 G HA3 0.618 4.575 3.960 -0.004 0.000 0.300 69 G C -1.442 173.547 174.900 0.149 0.000 1.360 69 G CA -0.712 44.518 45.100 0.216 0.000 0.783 69 G HN 0.810 nan 8.290 nan 0.000 0.484 70 R N -0.046 120.503 120.500 0.081 0.000 2.534 70 R HA 0.593 4.930 4.340 -0.004 0.000 0.301 70 R C -0.756 175.566 176.300 0.036 0.000 0.961 70 R CA -0.524 55.609 56.100 0.055 0.000 0.871 70 R CB 1.970 32.292 30.300 0.037 0.000 1.170 70 R HN 0.344 nan 8.270 nan 0.000 0.446 71 V N 5.348 125.280 119.914 0.030 0.000 2.529 71 V HA -0.015 4.102 4.120 -0.004 0.000 0.292 71 V C 1.139 177.243 176.094 0.018 0.000 1.028 71 V CA 0.135 62.440 62.300 0.008 0.000 1.074 71 V CB 1.332 33.158 31.823 0.006 0.000 0.958 71 V HN 0.724 nan 8.190 nan 0.000 0.481 72 V N 3.383 123.307 119.914 0.017 0.000 2.492 72 V HA 0.182 4.300 4.120 -0.004 0.000 0.241 72 V C 0.688 176.786 176.094 0.007 0.000 1.041 72 V CA 0.993 63.310 62.300 0.029 0.000 1.057 72 V CB 0.088 31.942 31.823 0.052 0.000 0.711 72 V HN 0.973 nan 8.190 nan 0.000 0.468 73 E N -0.586 119.609 120.200 -0.010 0.000 2.388 73 E HA 0.391 4.738 4.350 -0.004 0.000 0.289 73 E C -2.036 174.548 176.600 -0.027 0.000 0.944 73 E CA -0.333 56.058 56.400 -0.014 0.000 0.792 73 E CB 2.480 32.171 29.700 -0.015 0.000 1.239 73 E HN -0.000 nan 8.360 nan 0.000 0.412 74 V N 3.901 123.803 119.914 -0.020 0.000 2.370 74 V HA 0.247 4.364 4.120 -0.004 0.000 0.279 74 V C 0.144 176.229 176.094 -0.016 0.000 1.029 74 V CA -0.865 61.421 62.300 -0.023 0.000 0.870 74 V CB 1.219 33.033 31.823 -0.016 0.000 0.984 74 V HN 0.586 nan 8.190 nan 0.000 0.451 75 N N 4.395 123.084 118.700 -0.018 0.000 2.895 75 N HA 0.478 5.216 4.740 -0.004 0.000 0.277 75 N C 0.433 175.940 175.510 -0.006 0.000 1.185 75 N CA 1.427 54.471 53.050 -0.010 0.000 1.106 75 N CB 0.102 38.585 38.487 -0.008 0.000 1.422 75 N HN 1.045 nan 8.380 nan 0.000 0.521 76 G N 1.384 110.182 108.800 -0.004 0.000 2.358 76 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.198 76 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.198 76 G C -1.542 173.357 174.900 -0.001 0.000 1.220 76 G CA -0.690 44.409 45.100 -0.002 0.000 1.187 76 G HN 0.342 nan 8.290 nan 0.000 0.544 77 E N 0.320 120.520 120.200 0.000 0.000 2.288 77 E HA 0.700 5.047 4.350 -0.004 0.000 0.268 77 E C -0.847 175.755 176.600 0.003 0.000 0.885 77 E CA -0.861 55.540 56.400 0.003 0.000 0.767 77 E CB 2.370 32.073 29.700 0.005 0.000 1.220 77 E HN 0.614 nan 8.360 nan 0.000 0.427 78 K N 1.721 122.124 120.400 0.005 0.000 2.513 78 K HA 0.395 4.712 4.320 -0.004 0.000 0.251 78 K C -1.333 175.278 176.600 0.018 0.000 0.939 78 K CA -0.447 55.845 56.287 0.009 0.000 0.793 78 K CB 1.235 33.735 32.500 0.001 0.000 1.241 78 K HN 0.296 nan 8.250 nan 0.000 0.431 79 R N 2.163 122.677 120.500 0.025 0.000 2.428 79 R HA 0.292 4.629 4.340 -0.004 0.000 0.294 79 R C -0.123 176.206 176.300 0.048 0.000 1.000 79 R CA -0.859 55.261 56.100 0.032 0.000 0.960 79 R CB 0.723 31.040 30.300 0.030 0.000 1.076 79 R HN 0.856 nan 8.270 nan 0.000 0.475 80 D N 2.261 122.696 120.400 0.057 0.000 2.414 80 D HA -0.035 4.603 4.640 -0.004 0.000 0.251 80 D C 0.891 177.239 176.300 0.080 0.000 1.252 80 D CA -0.291 53.758 54.000 0.083 0.000 0.999 80 D CB 0.653 41.508 40.800 0.091 0.000 1.093 80 D HN 0.411 nan 8.370 nan 0.000 0.515 81 L N -0.354 120.930 121.223 0.103 0.000 2.265 81 L HA -0.104 4.234 4.340 -0.004 0.000 0.215 81 L C 1.663 178.568 176.870 0.057 0.000 1.117 81 L CA 0.768 55.662 54.840 0.091 0.000 0.782 81 L CB -0.504 41.629 42.059 0.124 0.000 0.914 81 L HN 0.356 nan 8.230 nan 0.000 0.441 82 N N -0.016 118.712 118.700 0.047 0.000 2.398 82 N HA 0.037 4.775 4.740 -0.004 0.000 0.188 82 N C 1.389 176.916 175.510 0.028 0.000 1.122 82 N CA 0.980 54.048 53.050 0.030 0.000 0.866 82 N CB 0.834 39.335 38.487 0.022 0.000 0.970 82 N HN 0.376 nan 8.380 nan 0.000 0.462 83 G N 0.812 109.632 108.800 0.033 0.000 2.157 83 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.239 83 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.239 83 G C -0.243 174.673 174.900 0.026 0.000 0.982 83 G CA -0.323 44.794 45.100 0.028 0.000 0.650 83 G HN 0.372 nan 8.290 nan 0.000 0.527 84 E N 0.269 120.487 120.200 0.030 0.000 2.290 84 E HA 0.421 4.769 4.350 -0.004 0.000 0.277 84 E C 0.609 177.226 176.600 0.029 0.000 1.035 84 E CA -0.459 55.957 56.400 0.027 0.000 0.873 84 E CB 1.010 30.728 29.700 0.029 0.000 1.029 84 E HN 0.347 nan 8.360 nan 0.000 0.419 85 L N 4.652 125.889 121.223 0.023 0.000 2.418 85 L HA 0.097 4.434 4.340 -0.004 0.000 0.274 85 L C 0.284 177.167 176.870 0.022 0.000 1.135 85 L CA -0.121 54.731 54.840 0.020 0.000 0.870 85 L CB 0.037 42.105 42.059 0.016 0.000 1.154 85 L HN 0.353 nan 8.230 nan 0.000 0.462 86 L N 5.021 126.258 121.223 0.022 0.000 2.452 86 L HA 0.310 4.648 4.340 -0.004 0.000 0.267 86 L C 0.215 177.094 176.870 0.015 0.000 1.188 86 L CA -0.078 54.776 54.840 0.022 0.000 0.821 86 L CB 0.492 42.563 42.059 0.020 0.000 1.102 86 L HN 0.652 nan 8.230 nan 0.000 0.470 87 K N 1.072 121.482 120.400 0.017 0.000 2.509 87 K HA 0.607 4.924 4.320 -0.004 0.000 0.266 87 K C -2.938 173.670 176.600 0.014 0.000 0.987 87 K CA -2.186 54.109 56.287 0.013 0.000 0.868 87 K CB 1.368 33.875 32.500 0.013 0.000 1.421 87 K HN 0.066 nan 8.250 nan 0.000 0.444 88 P HA -0.027 nan 4.420 nan 0.000 0.261 88 P C 0.542 177.853 177.300 0.018 0.000 1.173 88 P CA 1.678 64.787 63.100 0.015 0.000 0.760 88 P CB 0.428 32.136 31.700 0.014 0.000 0.783 89 G N 2.033 110.846 108.800 0.022 0.000 2.213 89 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.236 89 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.236 89 G C -0.013 174.903 174.900 0.026 0.000 0.991 89 G CA -0.335 44.779 45.100 0.024 0.000 0.629 89 G HN 0.499 nan 8.290 nan 0.000 0.517 90 D N 0.859 121.276 120.400 0.029 0.000 2.443 90 D HA 0.428 5.066 4.640 -0.004 0.000 0.239 90 D C 1.031 177.361 176.300 0.050 0.000 1.136 90 D CA 0.293 54.315 54.000 0.037 0.000 0.879 90 D CB 0.685 41.509 40.800 0.040 0.000 1.195 90 D HN 0.375 nan 8.370 nan 0.000 0.443 91 L N 3.037 124.292 121.223 0.053 0.000 2.307 91 L HA 0.529 4.867 4.340 -0.004 0.000 0.282 91 L C 0.364 177.295 176.870 0.101 0.000 1.051 91 L CA -0.704 54.178 54.840 0.070 0.000 0.804 91 L CB 0.601 42.687 42.059 0.045 0.000 1.197 91 L HN 0.305 nan 8.230 nan 0.000 0.431 92 I N 0.904 121.569 120.570 0.159 0.000 2.994 92 I HA 0.832 4.999 4.170 -0.004 0.000 0.306 92 I C -0.577 175.722 176.117 0.302 0.000 1.195 92 I CA -0.972 60.467 61.300 0.231 0.000 1.001 92 I CB 2.263 40.419 38.000 0.261 0.000 1.244 92 I HN 0.341 nan 8.210 nan 0.000 0.437 93 V N 0.482 120.575 119.914 0.299 0.000 3.113 93 V HA 0.860 4.978 4.120 -0.004 0.000 0.316 93 V C -1.308 175.074 176.094 0.480 0.000 1.125 93 V CA -0.581 61.840 62.300 0.202 0.000 1.026 93 V CB 1.502 33.386 31.823 0.101 0.000 1.080 93 V HN 1.176 nan 8.190 nan 0.000 0.444 94 W N -0.034 121.372 121.300 0.177 0.000 3.213 94 W HA 0.639 5.296 4.660 -0.004 0.000 0.318 94 W C -1.017 175.203 176.519 -0.498 0.000 1.248 94 W CA -0.918 56.371 57.345 -0.093 0.000 1.187 94 W CB 1.032 30.462 29.460 -0.050 0.000 1.403 94 W HN 0.640 nan 8.180 nan 0.000 0.556 95 N N 2.619 120.862 118.700 -0.762 0.000 2.452 95 N HA 0.014 4.752 4.740 -0.004 0.000 0.266 95 N C 1.490 177.004 175.510 0.006 0.000 1.209 95 N CA 0.141 52.810 53.050 -0.635 0.000 0.929 95 N CB 0.957 39.095 38.487 -0.582 0.000 1.063 95 N HN 0.741 nan 8.380 nan 0.000 0.472 96 R N 2.155 122.677 120.500 0.036 0.000 2.159 96 R HA -0.037 4.301 4.340 -0.004 0.000 0.237 96 R C 0.788 177.163 176.300 0.124 0.000 1.131 96 R CA 1.042 57.311 56.100 0.281 0.000 0.982 96 R CB -0.329 30.082 30.300 0.186 0.000 0.868 96 R HN 0.381 nan 8.270 nan 0.000 0.453 97 G N 1.198 110.001 108.800 0.005 0.000 2.356 97 G HA2 0.561 4.518 3.960 -0.004 0.000 0.322 97 G HA3 0.561 4.518 3.960 -0.004 0.000 0.322 97 G C -0.916 173.953 174.900 -0.052 0.000 1.125 97 G CA -0.871 44.197 45.100 -0.053 0.000 0.885 97 G HN 0.122 nan 8.290 nan 0.000 0.467 98 I N 2.022 122.536 120.570 -0.094 0.000 2.378 98 I HA 0.341 4.508 4.170 -0.004 0.000 0.291 98 I C 0.692 176.788 176.117 -0.036 0.000 0.992 98 I CA -0.641 60.623 61.300 -0.061 0.000 1.154 98 I CB 2.197 40.140 38.000 -0.095 0.000 1.315 98 I HN 0.596 nan 8.210 nan 0.000 0.448 99 T N 0.716 115.266 114.554 -0.005 0.000 2.937 99 T HA 0.190 4.538 4.350 -0.004 0.000 0.283 99 T C 1.170 175.879 174.700 0.015 0.000 1.012 99 T CA -0.746 61.361 62.100 0.012 0.000 0.997 99 T CB 1.582 70.468 68.868 0.030 0.000 1.136 99 T HN 0.803 nan 8.240 nan 0.000 0.551 100 C N -0.762 118.556 119.300 0.029 0.000 2.464 100 C HA 0.489 4.947 4.460 -0.004 0.000 0.278 100 C C 2.360 177.368 174.990 0.030 0.000 1.375 100 C CA 0.275 59.310 59.018 0.029 0.000 1.761 100 C CB -1.834 25.932 27.740 0.042 0.000 1.944 100 C HN 1.717 nan 8.230 nan 0.000 0.509 101 G N -0.054 108.767 108.800 0.035 0.000 2.155 101 G HA2 -0.042 3.916 3.960 -0.004 0.000 0.257 101 G HA3 -0.042 3.916 3.960 -0.004 0.000 0.257 101 G C 0.508 175.425 174.900 0.028 0.000 0.983 101 G CA 1.208 46.325 45.100 0.028 0.000 0.676 101 G HN 1.332 nan 8.290 nan 0.000 0.528 102 E N -1.914 118.311 120.200 0.042 0.000 2.633 102 E HA 0.460 4.808 4.350 -0.004 0.000 0.222 102 E C 1.747 178.381 176.600 0.056 0.000 0.899 102 E CA 1.530 57.954 56.400 0.039 0.000 1.292 102 E CB -0.575 29.146 29.700 0.036 0.000 1.257 102 E HN 1.741 nan 8.360 nan 0.000 0.626 103 C N -2.239 117.118 119.300 0.096 0.000 2.365 103 C HA 0.722 5.179 4.460 -0.004 0.000 0.374 103 C C 1.671 176.729 174.990 0.112 0.000 1.318 103 C CA -0.017 59.090 59.018 0.147 0.000 2.239 103 C CB 0.016 27.923 27.740 0.278 0.000 2.144 103 C HN 0.516 nan 8.230 nan 0.000 0.581 104 Y N 0.238 120.494 120.300 -0.072 0.000 2.114 104 Y HA -0.114 4.433 4.550 -0.004 0.000 0.282 104 Y C 2.273 178.014 175.900 -0.265 0.000 1.165 104 Y CA 2.378 60.299 58.100 -0.299 0.000 1.148 104 Y CB -0.243 37.808 38.460 -0.682 0.000 0.972 104 Y HN 0.758 nan 8.280 nan 0.000 0.504 105 W N -1.251 120.086 121.300 0.062 0.000 2.418 105 W HA -0.146 4.511 4.660 -0.004 0.000 0.292 105 W C 2.528 178.967 176.519 -0.133 0.000 1.213 105 W CA 1.181 58.488 57.345 -0.063 0.000 1.283 105 W CB -1.228 28.237 29.460 0.008 0.000 1.119 105 W HN 0.169 nan 8.180 nan 0.000 0.542 106 C N 0.112 119.498 119.300 0.143 0.000 2.457 106 C HA -0.079 4.378 4.460 -0.004 0.000 0.278 106 C C 2.514 177.492 174.990 -0.020 0.000 1.309 106 C CA 0.813 59.861 59.018 0.050 0.000 1.735 106 C CB -0.601 27.177 27.740 0.063 0.000 1.992 106 C HN 0.166 nan 8.230 nan 0.000 0.493 107 K N -0.443 119.920 120.400 -0.061 0.000 2.365 107 K HA 0.206 4.524 4.320 -0.004 0.000 0.195 107 K C 1.675 178.175 176.600 -0.167 0.000 1.079 107 K CA 0.635 56.869 56.287 -0.088 0.000 0.979 107 K CB 0.137 32.605 32.500 -0.053 0.000 0.929 107 K HN 0.350 nan 8.250 nan 0.000 0.523 108 V N 0.820 120.537 119.914 -0.328 0.000 2.721 108 V HA -0.067 4.051 4.120 -0.004 0.000 0.236 108 V C 2.049 177.843 176.094 -0.500 0.000 1.116 108 V CA 1.618 63.644 62.300 -0.457 0.000 1.148 108 V CB 0.073 31.492 31.823 -0.672 0.000 0.886 108 V HN 0.266 nan 8.190 nan 0.000 0.490 109 S N -0.542 114.722 115.700 -0.726 0.000 2.527 109 S HA -0.025 4.443 4.470 -0.004 0.000 0.222 109 S C 0.889 175.396 174.600 -0.155 0.000 0.985 109 S CA 0.398 58.356 58.200 -0.403 0.000 0.921 109 S CB -0.391 62.594 63.200 -0.359 0.000 0.772 109 S HN 0.574 nan 8.310 nan 0.000 0.529 110 K N 0.792 121.106 120.400 -0.142 0.000 3.162 110 K HA -0.146 4.171 4.320 -0.004 0.000 0.268 110 K C -1.087 175.493 176.600 -0.035 0.000 1.062 110 K CA 0.955 57.206 56.287 -0.059 0.000 0.769 110 K CB -1.949 30.531 32.500 -0.033 0.000 1.274 110 K HN 0.641 nan 8.250 nan 0.000 0.478 111 E N -0.634 119.517 120.200 -0.081 0.000 3.568 111 E HA 0.097 4.445 4.350 -0.004 0.000 0.213 111 E C -2.032 174.286 176.600 -0.469 0.000 1.197 111 E CA -1.838 54.344 56.400 -0.364 0.000 1.126 111 E CB 0.851 30.435 29.700 -0.194 0.000 1.285 111 E HN 0.030 nan 8.360 nan 0.000 0.418 112 P HA -0.205 nan 4.420 nan 0.000 0.220 112 P C 0.939 178.205 177.300 -0.055 0.000 1.148 112 P CA 0.990 64.040 63.100 -0.082 0.000 0.803 112 P CB -0.169 31.535 31.700 0.006 0.000 0.782 113 Y N -0.896 119.487 120.300 0.139 0.000 2.365 113 Y HA -0.101 4.447 4.550 -0.004 0.000 0.287 113 Y C 1.663 177.711 175.900 0.246 0.000 1.162 113 Y CA 0.684 58.896 58.100 0.187 0.000 1.260 113 Y CB -2.034 36.562 38.460 0.226 0.000 0.976 113 Y HN -0.111 nan 8.280 nan 0.000 0.548 114 L N -0.050 121.096 121.223 -0.129 0.000 2.592 114 L HA 0.152 4.489 4.340 -0.004 0.000 0.227 114 L C 0.879 177.458 176.870 -0.485 0.000 1.127 114 L CA -0.490 54.169 54.840 -0.301 0.000 0.884 114 L CB -0.255 41.473 42.059 -0.552 0.000 1.065 114 L HN 0.306 nan 8.230 nan 0.000 0.457 115 C N 3.717 122.919 119.300 -0.164 0.000 2.517 115 C HA 0.038 4.495 4.460 -0.004 0.000 0.403 115 C C 0.010 174.921 174.990 -0.132 0.000 1.467 115 C CA -1.045 57.934 59.018 -0.064 0.000 1.542 115 C CB 0.203 27.960 27.740 0.028 0.000 2.482 115 C HN 0.267 nan 8.230 nan 0.000 0.610 116 P HA -0.023 nan 4.420 nan 0.000 0.237 116 P C 0.371 177.646 177.300 -0.041 0.000 1.178 116 P CA 1.208 64.225 63.100 -0.138 0.000 0.766 116 P CB -0.031 31.596 31.700 -0.122 0.000 0.876 117 N N 0.013 118.711 118.700 -0.005 0.000 2.279 117 N HA 0.053 4.791 4.740 -0.004 0.000 0.226 117 N C 0.513 176.021 175.510 -0.003 0.000 1.126 117 N CA -0.178 52.874 53.050 0.005 0.000 0.846 117 N CB 0.200 38.701 38.487 0.023 0.000 1.050 117 N HN 0.199 nan 8.380 nan 0.000 0.502 118 R N 1.615 122.115 120.500 -0.001 0.000 2.370 118 R HA 0.089 4.426 4.340 -0.004 0.000 0.309 118 R C -0.418 175.865 176.300 -0.028 0.000 1.059 118 R CA 0.242 56.341 56.100 -0.001 0.000 0.981 118 R CB 0.418 30.741 30.300 0.038 0.000 0.972 118 R HN -0.106 nan 8.270 nan 0.000 0.437 119 K N 3.738 124.096 120.400 -0.071 0.000 2.265 119 K HA 0.323 4.641 4.320 -0.004 0.000 0.267 119 K C -1.267 175.209 176.600 -0.208 0.000 0.994 119 K CA -0.696 55.515 56.287 -0.127 0.000 0.860 119 K CB 2.109 34.518 32.500 -0.152 0.000 1.099 119 K HN 0.274 nan 8.250 nan 0.000 0.448 120 V N 4.186 123.991 119.914 -0.182 0.000 2.483 120 V HA 0.225 4.342 4.120 -0.004 0.000 0.297 120 V C -0.767 175.253 176.094 -0.124 0.000 1.027 120 V CA -1.154 61.044 62.300 -0.170 0.000 0.855 120 V CB 0.679 32.448 31.823 -0.090 0.000 0.995 120 V HN 0.579 nan 8.190 nan 0.000 0.424 121 Y N 2.591 122.929 120.300 0.062 0.000 2.712 121 Y HA 0.368 4.915 4.550 -0.004 0.000 0.333 121 Y C 1.665 177.618 175.900 0.087 0.000 1.225 121 Y CA 1.542 59.691 58.100 0.080 0.000 1.499 121 Y CB 0.194 38.746 38.460 0.154 0.000 1.288 121 Y HN 0.994 nan 8.280 nan 0.000 0.575 122 G N 1.961 110.891 108.800 0.216 0.000 2.196 122 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.268 122 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.268 122 G C 0.636 175.592 174.900 0.093 0.000 0.975 122 G CA 0.977 46.145 45.100 0.113 0.000 0.648 122 G HN 0.669 nan 8.290 nan 0.000 0.538 123 I N -0.732 119.880 120.570 0.070 0.000 3.650 123 I HA 0.139 4.307 4.170 -0.004 0.000 0.261 123 I C 1.557 177.698 176.117 0.039 0.000 1.154 123 I CA 0.848 62.170 61.300 0.038 0.000 1.418 123 I CB 0.011 37.990 38.000 -0.035 0.000 1.539 123 I HN 0.207 nan 8.210 nan 0.000 0.449 124 N N 1.191 119.900 118.700 0.015 0.000 2.238 124 N HA 0.133 4.871 4.740 -0.004 0.000 0.235 124 N C -0.130 175.383 175.510 0.004 0.000 1.209 124 N CA -0.264 52.795 53.050 0.016 0.000 0.879 124 N CB 0.253 38.745 38.487 0.007 0.000 1.136 124 N HN 0.140 nan 8.380 nan 0.000 0.517 125 R N 0.378 120.883 120.500 0.009 0.000 2.320 125 R HA 0.528 4.865 4.340 -0.004 0.000 0.319 125 R C 0.153 176.474 176.300 0.034 0.000 0.969 125 R CA -0.693 55.413 56.100 0.010 0.000 0.857 125 R CB 1.510 31.808 30.300 -0.003 0.000 1.160 125 R HN 0.173 nan 8.270 nan 0.000 0.491 126 G N 0.321 109.141 108.800 0.032 0.000 2.599 126 G HA2 0.170 4.128 3.960 -0.004 0.000 0.264 126 G HA3 0.170 4.128 3.960 -0.004 0.000 0.264 126 G C 0.795 175.725 174.900 0.049 0.000 1.200 126 G CA -0.640 44.484 45.100 0.040 0.000 0.896 126 G HN 0.843 nan 8.290 nan 0.000 0.536 127 C N -0.950 118.392 119.300 0.070 0.000 2.974 127 C HA 0.427 4.884 4.460 -0.004 0.000 0.282 127 C C 2.344 177.487 174.990 0.255 0.000 1.292 127 C CA 0.003 59.084 59.018 0.106 0.000 1.710 127 C CB -0.650 27.127 27.740 0.061 0.000 2.036 127 C HN 0.465 nan 8.230 nan 0.000 0.629 128 S N 1.893 117.708 115.700 0.192 0.000 2.348 128 S HA -0.128 4.339 4.470 -0.004 0.000 0.221 128 S C 0.860 175.662 174.600 0.337 0.000 1.033 128 S CA 1.534 59.868 58.200 0.224 0.000 1.010 128 S CB -0.256 63.017 63.200 0.121 0.000 0.891 128 S HN 0.956 nan 8.310 nan 0.000 0.442 129 E N 0.195 120.509 120.200 0.190 0.000 2.249 129 E HA 0.185 4.533 4.350 -0.004 0.000 0.280 129 E C -0.656 175.843 176.600 -0.168 0.000 1.016 129 E CA -0.790 55.667 56.400 0.095 0.000 0.830 129 E CB 0.357 30.089 29.700 0.054 0.000 1.081 129 E HN 0.348 nan 8.360 nan 0.000 0.395 130 Y N 4.517 124.505 120.300 -0.520 0.000 2.702 130 Y HA 0.036 4.584 4.550 -0.004 0.000 0.336 130 Y C -1.569 174.101 175.900 -0.383 0.000 1.235 130 Y CA -1.271 56.319 58.100 -0.851 0.000 1.492 130 Y CB 0.832 39.050 38.460 -0.404 0.000 1.308 130 Y HN 0.566 nan 8.280 nan 0.000 0.589 131 P HA 0.056 nan 4.420 nan 0.000 0.257 131 P C -0.282 176.536 177.300 -0.803 0.000 1.325 131 P CA 0.836 63.089 63.100 -1.412 0.000 0.850 131 P CB 0.175 31.308 31.700 -0.945 0.000 1.324 132 H N -1.770 117.115 119.070 -0.309 0.000 4.912 132 H HA -0.166 4.388 4.556 -0.004 0.000 0.078 132 H C 0.379 175.482 175.328 -0.375 0.000 0.572 132 H CA 1.085 56.964 56.048 -0.281 0.000 1.083 132 H CB -1.993 27.570 29.762 -0.332 0.000 0.482 132 H HN 0.233 nan 8.280 nan 0.000 0.736 133 L N 3.048 124.091 121.223 -0.300 0.000 2.395 133 L HA 0.176 4.514 4.340 -0.004 0.000 0.268 133 L C 0.906 177.674 176.870 -0.170 0.000 1.223 133 L CA 0.149 54.808 54.840 -0.301 0.000 1.093 133 L CB 0.272 42.153 42.059 -0.297 0.000 1.349 133 L HN 0.024 nan 8.230 nan 0.000 0.427 134 R N 1.727 122.176 120.500 -0.086 0.000 2.613 134 R HA 0.413 4.750 4.340 -0.004 0.000 0.361 134 R C 0.269 176.642 176.300 0.121 0.000 1.072 134 R CA -0.233 55.905 56.100 0.063 0.000 1.089 134 R CB 1.369 31.731 30.300 0.104 0.000 1.343 134 R HN 0.557 nan 8.270 nan 0.000 0.571 135 G N -1.543 107.272 108.800 0.025 0.000 2.684 135 G HA2 0.266 4.223 3.960 -0.004 0.000 0.290 135 G HA3 0.266 4.223 3.960 -0.004 0.000 0.290 135 G C 0.092 175.021 174.900 0.049 0.000 1.425 135 G CA -0.479 44.657 45.100 0.060 0.000 0.822 135 G HN 0.113 nan 8.290 nan 0.000 0.482 136 C N -0.053 119.309 119.300 0.104 0.000 2.618 136 C HA 0.171 4.629 4.460 -0.004 0.000 0.264 136 C C 0.371 175.514 174.990 0.254 0.000 1.334 136 C CA -0.367 58.752 59.018 0.169 0.000 1.731 136 C CB -1.330 26.528 27.740 0.197 0.000 1.852 136 C HN 0.490 nan 8.230 nan 0.000 0.566 137 Y N 2.119 122.437 120.300 0.031 0.000 2.851 137 Y HA 0.400 4.948 4.550 -0.004 0.000 0.369 137 Y C 0.883 176.791 175.900 0.014 0.000 1.226 137 Y CA -0.041 58.075 58.100 0.027 0.000 1.949 137 Y CB -1.017 37.474 38.460 0.052 0.000 2.059 137 Y HN 0.226 nan 8.280 nan 0.000 0.420 138 S N -0.859 114.904 115.700 0.105 0.000 2.588 138 S HA 0.317 4.785 4.470 -0.004 0.000 0.269 138 S C 0.836 175.357 174.600 -0.132 0.000 1.157 138 S CA -0.067 58.124 58.200 -0.016 0.000 0.824 138 S CB 0.772 63.951 63.200 -0.036 0.000 1.126 138 S HN 0.298 nan 8.310 nan 0.000 0.464 139 S N 1.198 116.724 115.700 -0.290 0.000 2.453 139 S HA 0.155 4.622 4.470 -0.004 0.000 0.231 139 S C 0.273 174.539 174.600 -0.557 0.000 1.005 139 S CA 0.834 58.792 58.200 -0.404 0.000 0.949 139 S CB -0.466 62.469 63.200 -0.442 0.000 0.774 139 S HN 0.774 nan 8.310 nan 0.000 0.510 140 H N -0.924 118.072 119.070 -0.123 0.000 3.046 140 H HA 0.675 5.229 4.556 -0.004 0.000 0.363 140 H C -1.383 173.853 175.328 -0.153 0.000 1.203 140 H CA -0.637 55.342 56.048 -0.116 0.000 1.169 140 H CB 1.624 31.319 29.762 -0.111 0.000 1.851 140 H HN 0.222 nan 8.280 nan 0.000 0.546 141 I N 2.092 122.614 120.570 -0.079 0.000 2.689 141 I HA 0.511 4.679 4.170 -0.004 0.000 0.299 141 I C -1.138 174.820 176.117 -0.266 0.000 1.059 141 I CA -1.081 60.095 61.300 -0.208 0.000 1.055 141 I CB 1.537 39.367 38.000 -0.283 0.000 1.243 141 I HN 0.362 nan 8.210 nan 0.000 0.425 142 V N 7.658 127.408 119.914 -0.274 0.000 2.347 142 V HA 0.356 4.473 4.120 -0.004 0.000 0.280 142 V C 0.019 175.939 176.094 -0.290 0.000 1.021 142 V CA -0.531 61.618 62.300 -0.251 0.000 0.847 142 V CB 1.138 32.837 31.823 -0.207 0.000 0.990 142 V HN 0.477 nan 8.190 nan 0.000 0.444 143 L N 4.247 125.262 121.223 -0.346 0.000 2.292 143 L HA 0.465 4.802 4.340 -0.004 0.000 0.284 143 L C 0.227 177.042 176.870 -0.091 0.000 1.065 143 L CA -0.648 54.005 54.840 -0.313 0.000 0.806 143 L CB 1.007 42.762 42.059 -0.508 0.000 1.175 143 L HN 0.532 nan 8.230 nan 0.000 0.431 144 D N 4.509 124.940 120.400 0.052 0.000 2.378 144 D HA 0.039 4.677 4.640 -0.004 0.000 0.238 144 D C -1.387 174.915 176.300 0.003 0.000 1.180 144 D CA -1.295 52.719 54.000 0.024 0.000 0.895 144 D CB 0.862 41.686 40.800 0.040 0.000 1.192 144 D HN 0.305 nan 8.370 nan 0.000 0.438 145 P HA -0.112 nan 4.420 nan 0.000 0.219 145 P C 0.497 177.802 177.300 0.009 0.000 1.146 145 P CA 1.126 64.224 63.100 -0.003 0.000 0.808 145 P CB 0.294 31.993 31.700 -0.003 0.000 0.779 146 E N -1.152 119.056 120.200 0.014 0.000 2.511 146 E HA 0.007 4.354 4.350 -0.004 0.000 0.196 146 E C 0.308 176.927 176.600 0.032 0.000 1.066 146 E CA 0.347 56.758 56.400 0.018 0.000 0.871 146 E CB -0.968 28.737 29.700 0.007 0.000 0.863 146 E HN 0.192 nan 8.360 nan 0.000 0.520 147 T N 2.289 116.872 114.554 0.048 0.000 2.888 147 T HA 0.014 4.362 4.350 -0.004 0.000 0.301 147 T C -0.115 174.630 174.700 0.076 0.000 1.001 147 T CA -0.150 62.000 62.100 0.084 0.000 1.147 147 T CB 0.404 69.328 68.868 0.093 0.000 0.931 147 T HN -0.000 nan 8.240 nan 0.000 0.541 148 D N 3.151 123.595 120.400 0.074 0.000 2.339 148 D HA 0.304 4.941 4.640 -0.004 0.000 0.256 148 D C -0.156 176.232 176.300 0.147 0.000 1.214 148 D CA 0.012 54.064 54.000 0.087 0.000 0.877 148 D CB 0.988 41.818 40.800 0.049 0.000 1.111 148 D HN 0.145 nan 8.370 nan 0.000 0.478 149 V N 2.807 122.848 119.914 0.212 0.000 2.864 149 V HA 0.469 4.587 4.120 -0.004 0.000 0.314 149 V C -0.392 175.892 176.094 0.316 0.000 1.073 149 V CA -0.936 61.541 62.300 0.294 0.000 0.956 149 V CB 2.375 34.313 31.823 0.191 0.000 1.023 149 V HN 0.285 nan 8.190 nan 0.000 0.435 150 L N 3.428 124.864 121.223 0.356 0.000 2.406 150 L HA 0.557 4.894 4.340 -0.004 0.000 0.272 150 L C -0.258 176.709 176.870 0.163 0.000 0.980 150 L CA -0.334 54.636 54.840 0.217 0.000 0.831 150 L CB 1.700 43.842 42.059 0.138 0.000 1.253 150 L HN 0.566 nan 8.230 nan 0.000 0.406 151 K N 3.391 123.855 120.400 0.107 0.000 2.326 151 K HA 0.561 4.879 4.320 -0.004 0.000 0.275 151 K C -0.361 176.276 176.600 0.062 0.000 1.018 151 K CA -0.169 56.169 56.287 0.085 0.000 0.962 151 K CB 1.135 33.672 32.500 0.061 0.000 0.953 151 K HN 0.548 nan 8.250 nan 0.000 0.475 152 V N -1.449 118.502 119.914 0.061 0.000 3.145 152 V HA 0.706 4.824 4.120 -0.004 0.000 0.311 152 V C -0.410 175.705 176.094 0.035 0.000 1.238 152 V CA -0.858 61.469 62.300 0.045 0.000 1.066 152 V CB 1.707 33.559 31.823 0.049 0.000 1.144 152 V HN 0.861 nan 8.190 nan 0.000 0.465 153 S N -1.486 114.229 115.700 0.025 0.000 2.709 153 S HA 0.514 4.982 4.470 -0.004 0.000 0.302 153 S C 0.411 175.007 174.600 -0.006 0.000 1.127 153 S CA -0.140 58.068 58.200 0.013 0.000 0.905 153 S CB 1.742 64.951 63.200 0.016 0.000 1.151 153 S HN 0.785 nan 8.310 nan 0.000 0.510 154 E N 0.313 120.506 120.200 -0.011 0.000 2.333 154 E HA -0.046 4.302 4.350 -0.004 0.000 0.198 154 E C 1.082 177.656 176.600 -0.045 0.000 1.007 154 E CA 0.652 57.035 56.400 -0.029 0.000 0.845 154 E CB -0.090 29.597 29.700 -0.022 0.000 0.766 154 E HN 0.477 nan 8.360 nan 0.000 0.507 155 K N 0.929 121.313 120.400 -0.026 0.000 2.525 155 K HA 0.013 4.331 4.320 -0.004 0.000 0.192 155 K C -0.128 176.434 176.600 -0.063 0.000 1.029 155 K CA 0.448 56.720 56.287 -0.025 0.000 1.029 155 K CB 0.200 32.711 32.500 0.018 0.000 0.814 155 K HN 0.128 nan 8.250 nan 0.000 0.503 156 D N 1.481 121.816 120.400 -0.109 0.000 2.175 156 D HA 0.036 4.674 4.640 -0.004 0.000 0.248 156 D C -0.643 175.357 176.300 -0.500 0.000 1.047 156 D CA -0.197 53.641 54.000 -0.270 0.000 0.883 156 D CB 1.511 42.289 40.800 -0.036 0.000 1.180 156 D HN -0.055 nan 8.370 nan 0.000 0.438 157 D N 2.602 122.361 120.400 -1.068 0.000 2.365 157 D HA 0.080 4.718 4.640 -0.004 0.000 0.237 157 D C 1.240 177.330 176.300 -0.349 0.000 1.190 157 D CA -0.288 53.312 54.000 -0.666 0.000 0.867 157 D CB 0.779 41.114 40.800 -0.775 0.000 1.050 157 D HN 0.304 nan 8.370 nan 0.000 0.491 158 L N 2.689 123.800 121.223 -0.188 0.000 2.141 158 L HA -0.114 4.223 4.340 -0.004 0.000 0.209 158 L C 1.607 178.448 176.870 -0.050 0.000 1.094 158 L CA 0.591 55.378 54.840 -0.088 0.000 0.763 158 L CB -0.116 41.909 42.059 -0.056 0.000 0.908 158 L HN 0.323 nan 8.230 nan 0.000 0.437 159 D N 0.206 120.575 120.400 -0.052 0.000 2.092 159 D HA -0.157 4.480 4.640 -0.004 0.000 0.193 159 D C 2.346 178.662 176.300 0.027 0.000 0.994 159 D CA 1.219 55.213 54.000 -0.011 0.000 0.828 159 D CB -0.252 40.540 40.800 -0.014 0.000 0.963 159 D HN 0.082 nan 8.370 nan 0.000 0.450 160 V N 1.258 121.196 119.914 0.039 0.000 2.295 160 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 160 V C 2.709 178.919 176.094 0.193 0.000 1.049 160 V CA 1.157 63.548 62.300 0.150 0.000 1.024 160 V CB -0.527 31.443 31.823 0.246 0.000 0.648 160 V HN 0.201 nan 8.190 nan 0.000 0.447 161 L N -0.021 121.290 121.223 0.147 0.000 2.042 161 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 161 L C 2.778 179.668 176.870 0.033 0.000 1.076 161 L CA 1.627 56.536 54.840 0.115 0.000 0.749 161 L CB -0.885 41.221 42.059 0.078 0.000 0.893 161 L HN 0.384 nan 8.230 nan 0.000 0.432 162 A N 0.098 122.914 122.820 -0.007 0.000 1.865 162 A HA -0.325 3.993 4.320 -0.004 0.000 0.217 162 A C 2.363 179.929 177.584 -0.031 0.000 1.191 162 A CA 2.301 54.302 52.037 -0.061 0.000 0.623 162 A CB -0.685 18.282 19.000 -0.054 0.000 0.826 162 A HN 0.476 nan 8.150 nan 0.000 0.444 163 M N -0.209 119.410 119.600 0.032 0.000 2.106 163 M HA -0.181 4.296 4.480 -0.004 0.000 0.259 163 M C 2.152 178.441 176.300 -0.018 0.000 1.068 163 M CA 2.112 57.448 55.300 0.060 0.000 1.100 163 M CB -0.275 32.426 32.600 0.169 0.000 1.351 163 M HN 0.389 nan 8.290 nan 0.000 0.404 164 A N 0.503 123.328 122.820 0.007 0.000 2.019 164 A HA -0.146 4.172 4.320 -0.004 0.000 0.219 164 A C 2.021 179.449 177.584 -0.261 0.000 1.164 164 A CA 1.506 53.377 52.037 -0.278 0.000 0.644 164 A CB -0.618 18.409 19.000 0.044 0.000 0.805 164 A HN 0.626 nan 8.150 nan 0.000 0.449 165 M N 0.053 119.595 119.600 -0.096 0.000 2.149 165 M HA -0.185 4.292 4.480 -0.004 0.000 0.261 165 M C 2.348 178.626 176.300 -0.036 0.000 1.064 165 M CA 1.910 57.198 55.300 -0.019 0.000 1.102 165 M CB -1.721 30.849 32.600 -0.050 0.000 1.369 165 M HN 0.843 nan 8.290 nan 0.000 0.408 166 C N -2.120 117.140 119.300 -0.067 0.000 4.187 166 C HA 0.212 4.670 4.460 -0.004 0.000 0.266 166 C C 2.755 177.675 174.990 -0.117 0.000 1.649 166 C CA 0.406 59.406 59.018 -0.029 0.000 1.571 166 C CB -0.620 27.166 27.740 0.077 0.000 1.894 166 C HN 0.378 nan 8.230 nan 0.000 0.672 167 S N 1.542 117.153 115.700 -0.148 0.000 2.374 167 S HA -0.005 4.462 4.470 -0.004 0.000 0.227 167 S C 2.032 176.428 174.600 -0.340 0.000 1.037 167 S CA 1.990 60.087 58.200 -0.170 0.000 1.024 167 S CB -1.154 62.001 63.200 -0.074 0.000 0.861 167 S HN 0.903 nan 8.310 nan 0.000 0.456 168 G N 1.032 109.360 108.800 -0.787 0.000 2.418 168 G HA2 -0.042 3.915 3.960 -0.004 0.000 0.217 168 G HA3 -0.042 3.915 3.960 -0.004 0.000 0.217 168 G C 1.505 176.265 174.900 -0.233 0.000 1.158 168 G CA 0.886 45.435 45.100 -0.918 0.000 0.771 168 G HN 0.599 nan 8.290 nan 0.000 0.545 169 A N -0.056 122.684 122.820 -0.133 0.000 1.970 169 A HA 0.119 4.437 4.320 -0.004 0.000 0.216 169 A C 2.493 180.110 177.584 0.054 0.000 1.170 169 A CA 2.141 54.208 52.037 0.050 0.000 0.645 169 A CB -0.592 18.462 19.000 0.090 0.000 0.816 169 A HN 0.273 nan 8.150 nan 0.000 0.447 170 T N 0.427 114.968 114.554 -0.023 0.000 2.737 170 T HA -0.017 4.331 4.350 -0.004 0.000 0.265 170 T C 2.270 176.979 174.700 0.015 0.000 1.038 170 T CA 1.499 63.579 62.100 -0.035 0.000 1.144 170 T CB -0.437 68.381 68.868 -0.083 0.000 0.866 170 T HN 0.567 nan 8.240 nan 0.000 0.434 171 A N 0.629 123.487 122.820 0.063 0.000 1.908 171 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 171 A C 2.108 179.850 177.584 0.264 0.000 1.181 171 A CA 1.763 53.916 52.037 0.194 0.000 0.627 171 A CB -1.071 18.060 19.000 0.219 0.000 0.818 171 A HN 0.595 nan 8.150 nan 0.000 0.445 172 Y N -0.375 119.994 120.300 0.115 0.000 2.145 172 Y HA -0.261 4.286 4.550 -0.004 0.000 0.286 172 Y C 2.319 178.307 175.900 0.148 0.000 1.145 172 Y CA 2.191 60.367 58.100 0.125 0.000 1.148 172 Y CB -0.820 37.683 38.460 0.072 0.000 0.981 172 Y HN 0.623 nan 8.280 nan 0.000 0.507 173 H N -0.621 118.286 119.070 -0.271 0.000 2.353 173 H HA -0.241 4.312 4.556 -0.004 0.000 0.298 173 H C 2.179 177.354 175.328 -0.255 0.000 1.103 173 H CA 1.054 56.754 56.048 -0.581 0.000 1.293 173 H CB -0.056 29.227 29.762 -0.798 0.000 1.372 173 H HN 0.481 nan 8.280 nan 0.000 0.501 174 A N 0.228 123.017 122.820 -0.051 0.000 1.933 174 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 174 A C 2.069 179.699 177.584 0.077 0.000 1.175 174 A CA 1.442 53.478 52.037 -0.002 0.000 0.628 174 A CB -0.870 18.141 19.000 0.018 0.000 0.814 174 A HN 0.471 nan 8.150 nan 0.000 0.444 175 F N -0.526 119.381 119.950 -0.072 0.000 2.335 175 F HA -0.008 4.516 4.527 -0.004 0.000 0.296 175 F C 1.993 177.700 175.800 -0.155 0.000 1.091 175 F CA 1.297 59.161 58.000 -0.228 0.000 1.399 175 F CB -0.234 38.476 39.000 -0.484 0.000 1.067 175 F HN 0.272 nan 8.300 nan 0.000 0.520 176 D N 0.067 120.371 120.400 -0.160 0.000 2.219 176 D HA -0.137 4.501 4.640 -0.004 0.000 0.205 176 D C 1.886 178.246 176.300 0.100 0.000 0.970 176 D CA 0.957 54.904 54.000 -0.087 0.000 0.851 176 D CB -0.001 40.739 40.800 -0.100 0.000 0.943 176 D HN 0.118 nan 8.370 nan 0.000 0.488 177 E N -0.633 119.653 120.200 0.143 0.000 2.347 177 E HA -0.149 4.199 4.350 -0.004 0.000 0.196 177 E C 0.047 176.623 176.600 -0.040 0.000 1.008 177 E CA 0.086 56.600 56.400 0.189 0.000 0.852 177 E CB -0.232 29.678 29.700 0.350 0.000 0.783 177 E HN 0.443 nan 8.360 nan 0.000 0.505 178 Y N 3.525 123.586 120.300 -0.398 0.000 2.569 178 Y HA 0.017 4.565 4.550 -0.004 0.000 0.332 178 Y C -1.468 174.179 175.900 -0.420 0.000 1.120 178 Y CA -2.096 55.543 58.100 -0.769 0.000 1.416 178 Y CB 0.876 38.894 38.460 -0.737 0.000 1.210 178 Y HN -0.100 nan 8.280 nan 0.000 0.528 179 P HA 0.087 nan 4.420 nan 0.000 0.256 179 P C -0.918 176.094 177.300 -0.480 0.000 1.384 179 P CA 0.574 63.417 63.100 -0.428 0.000 0.879 179 P CB 0.484 32.031 31.700 -0.255 0.000 1.403 180 E N -0.694 119.052 120.200 -0.756 0.000 2.445 180 E HA 0.335 4.683 4.350 -0.004 0.000 0.273 180 E C -0.420 175.995 176.600 -0.308 0.000 0.961 180 E CA -0.891 55.213 56.400 -0.494 0.000 0.807 180 E CB 1.615 30.967 29.700 -0.579 0.000 1.362 180 E HN -0.096 nan 8.360 nan 0.000 0.453 181 S N -0.264 115.354 115.700 -0.137 0.000 2.593 181 S HA 0.149 4.617 4.470 -0.004 0.000 0.269 181 S C 0.275 174.854 174.600 -0.033 0.000 1.334 181 S CA -0.265 57.924 58.200 -0.018 0.000 1.015 181 S CB 0.160 63.376 63.200 0.027 0.000 0.912 181 S HN 0.483 nan 8.310 nan 0.000 0.541 182 F N 1.187 121.195 119.950 0.095 0.000 2.797 182 F HA 0.351 4.876 4.527 -0.004 0.000 0.302 182 F C 1.716 177.534 175.800 0.030 0.000 1.130 182 F CA 0.309 58.335 58.000 0.044 0.000 1.387 182 F CB -0.580 38.392 39.000 -0.047 0.000 1.107 182 F HN 0.763 nan 8.300 nan 0.000 0.577 183 A N 0.272 123.181 122.820 0.147 0.000 2.546 183 A HA 0.369 4.687 4.320 -0.004 0.000 0.243 183 A C 1.600 179.232 177.584 0.080 0.000 1.063 183 A CA 0.747 52.840 52.037 0.094 0.000 0.757 183 A CB -0.777 18.259 19.000 0.060 0.000 0.991 183 A HN 0.906 nan 8.150 nan 0.000 0.503 184 G N 1.583 110.427 108.800 0.073 0.000 2.184 184 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.264 184 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.264 184 G C 0.219 175.166 174.900 0.078 0.000 0.975 184 G CA 0.717 45.856 45.100 0.065 0.000 0.642 184 G HN 0.749 nan 8.290 nan 0.000 0.536 185 K N 0.688 121.149 120.400 0.102 0.000 2.123 185 K HA 0.611 4.929 4.320 -0.004 0.000 0.259 185 K C -0.119 176.547 176.600 0.111 0.000 0.960 185 K CA -0.330 56.023 56.287 0.111 0.000 0.872 185 K CB 1.460 34.031 32.500 0.119 0.000 1.079 185 K HN 0.073 nan 8.250 nan 0.000 0.440 186 T N 1.559 116.169 114.554 0.094 0.000 2.749 186 T HA 0.314 4.662 4.350 -0.004 0.000 0.287 186 T C -0.209 174.551 174.700 0.100 0.000 0.970 186 T CA -0.528 61.618 62.100 0.077 0.000 0.980 186 T CB 0.831 69.727 68.868 0.046 0.000 0.924 186 T HN 0.110 nan 8.240 nan 0.000 0.456 187 V N 4.658 124.642 119.914 0.116 0.000 2.435 187 V HA 0.465 4.582 4.120 -0.004 0.000 0.290 187 V C -0.094 176.054 176.094 0.090 0.000 1.030 187 V CA -0.709 61.694 62.300 0.172 0.000 0.881 187 V CB 1.833 33.795 31.823 0.232 0.000 0.983 187 V HN 0.641 nan 8.190 nan 0.000 0.445 188 V N 6.532 126.470 119.914 0.041 0.000 2.417 188 V HA 0.517 4.635 4.120 -0.004 0.000 0.291 188 V C -0.236 175.850 176.094 -0.013 0.000 1.024 188 V CA -0.403 61.884 62.300 -0.021 0.000 0.861 188 V CB 1.794 33.555 31.823 -0.103 0.000 0.985 188 V HN 0.677 nan 8.190 nan 0.000 0.436 189 I N 4.623 125.206 120.570 0.022 0.000 2.362 189 I HA 0.387 4.555 4.170 -0.004 0.000 0.289 189 I C -0.088 176.040 176.117 0.018 0.000 0.994 189 I CA -0.375 60.953 61.300 0.047 0.000 1.158 189 I CB 1.695 39.756 38.000 0.102 0.000 1.315 189 I HN 0.583 nan 8.210 nan 0.000 0.451 190 Q N 5.405 125.212 119.800 0.012 0.000 2.360 190 Q HA 0.616 4.954 4.340 -0.004 0.000 0.254 190 Q C 0.063 176.085 176.000 0.037 0.000 0.975 190 Q CA -0.541 55.272 55.803 0.016 0.000 0.912 190 Q CB 1.730 30.480 28.738 0.019 0.000 1.212 190 Q HN 0.906 nan 8.270 nan 0.000 0.452 191 G N 1.034 109.855 108.800 0.036 0.000 2.742 191 G HA2 0.139 4.097 3.960 -0.004 0.000 0.686 191 G HA3 0.139 4.097 3.960 -0.004 0.000 0.686 191 G C -0.644 174.286 174.900 0.050 0.000 1.220 191 G CA -0.419 44.708 45.100 0.044 0.000 0.783 191 G HN 0.640 nan 8.290 nan 0.000 0.646 192 A N 0.831 123.679 122.820 0.047 0.000 2.674 192 A HA 0.810 5.127 4.320 -0.004 0.000 0.286 192 A C 1.118 178.733 177.584 0.053 0.000 0.980 192 A CA 1.131 53.196 52.037 0.046 0.000 1.028 192 A CB -0.070 18.948 19.000 0.029 0.000 1.199 192 A HN 2.216 nan 8.150 nan 0.000 0.499 193 G N -0.013 108.828 108.800 0.067 0.000 2.535 193 G HA2 0.457 4.415 3.960 -0.004 0.000 0.282 193 G HA3 0.457 4.415 3.960 -0.004 0.000 0.282 193 G C -1.343 173.621 174.900 0.106 0.000 1.350 193 G CA -1.153 43.994 45.100 0.078 0.000 1.039 193 G HN 0.063 nan 8.290 nan 0.000 0.509 194 P HA -0.097 nan 4.420 nan 0.000 0.218 194 P C 2.050 179.515 177.300 0.275 0.000 1.148 194 P CA 0.465 63.694 63.100 0.215 0.000 0.822 194 P CB 0.120 31.943 31.700 0.205 0.000 0.784 195 L N -0.394 120.933 121.223 0.174 0.000 2.027 195 L HA 0.018 4.355 4.340 -0.004 0.000 0.206 195 L C 2.261 179.246 176.870 0.191 0.000 1.074 195 L CA 2.413 57.348 54.840 0.158 0.000 0.745 195 L CB -1.591 40.524 42.059 0.093 0.000 0.898 195 L HN -0.058 nan 8.230 nan 0.000 0.433 196 G N -0.511 108.378 108.800 0.149 0.000 2.408 196 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.217 196 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.217 196 G C 1.571 176.546 174.900 0.126 0.000 1.150 196 G CA 1.016 46.197 45.100 0.135 0.000 0.776 196 G HN 0.431 nan 8.290 nan 0.000 0.542 197 L N -1.029 120.261 121.223 0.112 0.000 2.109 197 L HA 0.131 4.469 4.340 -0.004 0.000 0.207 197 L C 2.586 179.452 176.870 -0.007 0.000 1.086 197 L CA 0.476 55.337 54.840 0.035 0.000 0.760 197 L CB -0.353 41.708 42.059 0.002 0.000 0.910 197 L HN 0.105 nan 8.230 nan 0.000 0.437 198 F N 0.445 120.398 119.950 0.005 0.000 2.171 198 F HA -0.145 4.380 4.527 -0.003 0.000 0.300 198 F C 2.450 178.215 175.800 -0.059 0.000 1.090 198 F CA 1.509 59.497 58.000 -0.020 0.000 1.293 198 F CB -0.772 38.234 39.000 0.010 0.000 1.013 198 F HN 0.038 nan 8.300 nan 0.000 0.486 199 G N -0.531 108.383 108.800 0.190 0.000 2.432 199 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.219 199 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.219 199 G C 1.782 176.647 174.900 -0.058 0.000 1.135 199 G CA 1.091 46.277 45.100 0.143 0.000 0.767 199 G HN 0.252 nan 8.290 nan 0.000 0.550 200 V N 0.485 120.385 119.914 -0.023 0.000 2.295 200 V HA -0.174 3.943 4.120 -0.004 0.000 0.246 200 V C 2.988 178.979 176.094 -0.172 0.000 1.049 200 V CA 1.589 63.843 62.300 -0.077 0.000 1.024 200 V CB -0.475 31.316 31.823 -0.054 0.000 0.648 200 V HN 0.250 nan 8.190 nan 0.000 0.447 201 V N -0.392 119.411 119.914 -0.185 0.000 2.427 201 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 201 V C 2.141 178.081 176.094 -0.256 0.000 1.051 201 V CA 1.891 64.066 62.300 -0.209 0.000 1.048 201 V CB -0.392 31.291 31.823 -0.233 0.000 0.666 201 V HN 0.435 nan 8.190 nan 0.000 0.456 202 I N 0.375 120.749 120.570 -0.326 0.000 2.202 202 I HA -0.214 3.953 4.170 -0.004 0.000 0.242 202 I C 2.675 178.326 176.117 -0.776 0.000 1.091 202 I CA 1.431 62.432 61.300 -0.498 0.000 1.368 202 I CB -0.573 37.084 38.000 -0.573 0.000 1.058 202 I HN 0.279 nan 8.210 nan 0.000 0.410 203 A N 0.793 123.045 122.820 -0.947 0.000 1.883 203 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 203 A C 2.414 179.746 177.584 -0.420 0.000 1.186 203 A CA 1.423 52.989 52.037 -0.786 0.000 0.624 203 A CB -0.515 18.266 19.000 -0.364 0.000 0.822 203 A HN 0.241 nan 8.150 nan 0.000 0.444 204 R N 0.015 120.344 120.500 -0.286 0.000 2.083 204 R HA -0.097 4.241 4.340 -0.004 0.000 0.237 204 R C 2.438 178.636 176.300 -0.170 0.000 1.137 204 R CA 1.743 57.734 56.100 -0.181 0.000 0.951 204 R CB -1.021 29.191 30.300 -0.146 0.000 0.851 204 R HN 0.553 nan 8.270 nan 0.000 0.434 205 S N 1.192 116.772 115.700 -0.201 0.000 2.423 205 S HA -0.004 4.464 4.470 -0.004 0.000 0.231 205 S C 1.896 176.422 174.600 -0.123 0.000 1.014 205 S CA 0.745 58.854 58.200 -0.151 0.000 0.965 205 S CB -0.041 63.067 63.200 -0.154 0.000 0.785 205 S HN 0.250 nan 8.310 nan 0.000 0.495 206 L N 0.394 121.511 121.223 -0.178 0.000 2.591 206 L HA 0.230 4.568 4.340 -0.004 0.000 0.228 206 L C 1.529 178.400 176.870 0.001 0.000 1.133 206 L CA 0.401 55.187 54.840 -0.090 0.000 0.880 206 L CB -0.314 41.640 42.059 -0.175 0.000 1.033 206 L HN 0.497 nan 8.230 nan 0.000 0.450 207 G N 0.183 108.960 108.800 -0.038 0.000 2.131 207 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.201 207 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.201 207 G C 0.350 175.283 174.900 0.054 0.000 1.000 207 G CA -0.162 44.949 45.100 0.018 0.000 0.680 207 G HN 0.432 nan 8.290 nan 0.000 0.514 208 A N -0.126 122.708 122.820 0.023 0.000 2.483 208 A HA 0.579 4.897 4.320 -0.004 0.000 0.238 208 A C 1.214 178.824 177.584 0.042 0.000 1.070 208 A CA 1.310 53.390 52.037 0.071 0.000 0.770 208 A CB 0.359 19.362 19.000 0.006 0.000 1.008 208 A HN 0.658 nan 8.150 nan 0.000 0.497 209 E N 1.369 121.607 120.200 0.064 0.000 2.051 209 E HA -0.093 4.255 4.350 -0.004 0.000 0.189 209 E C -0.202 176.414 176.600 0.027 0.000 0.979 209 E CA 1.094 57.520 56.400 0.043 0.000 0.803 209 E CB 0.020 29.752 29.700 0.053 0.000 0.761 209 E HN 0.838 nan 8.360 nan 0.000 0.451 210 N N -0.414 118.306 118.700 0.034 0.000 2.352 210 N HA 0.300 5.038 4.740 -0.004 0.000 0.291 210 N C -1.857 173.668 175.510 0.024 0.000 1.040 210 N CA -0.536 52.526 53.050 0.021 0.000 0.864 210 N CB 2.764 41.263 38.487 0.020 0.000 1.440 210 N HN -0.175 nan 8.380 nan 0.000 0.483 211 V N 3.113 123.032 119.914 0.009 0.000 2.378 211 V HA 0.494 4.612 4.120 -0.004 0.000 0.288 211 V C -0.404 175.694 176.094 0.007 0.000 1.016 211 V CA -0.551 61.757 62.300 0.013 0.000 0.840 211 V CB 0.756 32.574 31.823 -0.008 0.000 0.994 211 V HN 0.582 nan 8.190 nan 0.000 0.431 212 I N 5.090 125.668 120.570 0.013 0.000 2.433 212 I HA 0.580 4.748 4.170 -0.004 0.000 0.292 212 I C -0.532 175.587 176.117 0.005 0.000 1.001 212 I CA -0.739 60.561 61.300 -0.000 0.000 1.119 212 I CB 2.191 40.184 38.000 -0.012 0.000 1.289 212 I HN 0.273 nan 8.210 nan 0.000 0.438 213 V N 7.059 126.974 119.914 0.001 0.000 2.495 213 V HA 0.508 4.626 4.120 -0.004 0.000 0.298 213 V C -0.178 175.915 176.094 -0.001 0.000 1.031 213 V CA -0.523 61.781 62.300 0.007 0.000 0.871 213 V CB 1.970 33.800 31.823 0.011 0.000 0.988 213 V HN 0.466 nan 8.190 nan 0.000 0.432 214 I N 4.049 124.618 120.570 -0.002 0.000 2.406 214 I HA 0.867 5.035 4.170 -0.004 0.000 0.290 214 I C 0.213 176.333 176.117 0.005 0.000 0.999 214 I CA -0.172 61.125 61.300 -0.005 0.000 1.124 214 I CB 1.699 39.688 38.000 -0.017 0.000 1.289 214 I HN 0.807 nan 8.210 nan 0.000 0.441 215 A N 3.883 126.707 122.820 0.007 0.000 2.506 215 A HA 0.790 5.107 4.320 -0.004 0.000 0.305 215 A C 0.213 177.804 177.584 0.012 0.000 1.166 215 A CA 0.000 52.045 52.037 0.013 0.000 0.638 215 A CB 0.741 19.752 19.000 0.018 0.000 1.336 215 A HN 0.707 nan 8.150 nan 0.000 0.493 216 G N -0.583 108.226 108.800 0.015 0.000 3.274 216 G HA2 0.416 4.373 3.960 -0.004 0.000 0.250 216 G HA3 0.416 4.373 3.960 -0.004 0.000 0.250 216 G C 0.352 175.260 174.900 0.013 0.000 1.024 216 G CA 1.150 46.258 45.100 0.014 0.000 0.840 216 G HN 1.337 nan 8.290 nan 0.000 0.522 217 S N 1.435 117.144 115.700 0.015 0.000 2.438 217 S HA 0.498 4.966 4.470 -0.004 0.000 0.316 217 S C -1.061 173.545 174.600 0.010 0.000 1.084 217 S CA -1.508 56.701 58.200 0.014 0.000 1.107 217 S CB 2.191 65.402 63.200 0.018 0.000 0.981 217 S HN -0.042 nan 8.310 nan 0.000 0.466 218 P HA -0.123 nan 4.420 nan 0.000 0.218 218 P C 0.839 178.140 177.300 0.003 0.000 1.148 218 P CA 1.310 64.412 63.100 0.004 0.000 0.822 218 P CB -0.058 31.643 31.700 0.003 0.000 0.784 219 N N -0.348 118.355 118.700 0.005 0.000 2.171 219 N HA -0.058 4.680 4.740 -0.004 0.000 0.184 219 N C 2.035 177.547 175.510 0.003 0.000 1.021 219 N CA 0.597 53.649 53.050 0.004 0.000 0.854 219 N CB -0.147 38.344 38.487 0.007 0.000 0.994 219 N HN 0.098 nan 8.380 nan 0.000 0.426 220 R N 0.800 121.305 120.500 0.009 0.000 2.092 220 R HA -0.026 4.311 4.340 -0.004 0.000 0.231 220 R C 2.160 178.462 176.300 0.004 0.000 1.119 220 R CA 0.804 56.910 56.100 0.010 0.000 0.970 220 R CB -0.309 30.002 30.300 0.019 0.000 0.864 220 R HN 0.246 nan 8.270 nan 0.000 0.440 221 L N 0.371 121.596 121.223 0.003 0.000 2.093 221 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 221 L C 2.753 179.618 176.870 -0.007 0.000 1.085 221 L CA 1.274 56.113 54.840 -0.001 0.000 0.755 221 L CB -0.509 41.550 42.059 -0.000 0.000 0.904 221 L HN 0.063 nan 8.230 nan 0.000 0.435 222 K N 0.524 120.920 120.400 -0.008 0.000 2.063 222 K HA -0.209 4.108 4.320 -0.004 0.000 0.208 222 K C 2.075 178.665 176.600 -0.018 0.000 1.048 222 K CA 1.431 57.711 56.287 -0.013 0.000 0.928 222 K CB -0.689 31.804 32.500 -0.011 0.000 0.713 222 K HN 0.236 nan 8.250 nan 0.000 0.442 223 L N 0.786 121.999 121.223 -0.017 0.000 2.012 223 L HA 0.017 4.355 4.340 -0.004 0.000 0.210 223 L C 2.507 179.357 176.870 -0.033 0.000 1.073 223 L CA 2.487 57.312 54.840 -0.026 0.000 0.748 223 L CB -1.313 40.734 42.059 -0.021 0.000 0.891 223 L HN 0.370 nan 8.230 nan 0.000 0.431 224 A N -0.919 121.886 122.820 -0.024 0.000 1.917 224 A HA -0.267 4.050 4.320 -0.004 0.000 0.219 224 A C 2.161 179.726 177.584 -0.033 0.000 1.182 224 A CA 2.024 54.044 52.037 -0.027 0.000 0.633 224 A CB -0.658 18.334 19.000 -0.012 0.000 0.819 224 A HN 0.636 nan 8.150 nan 0.000 0.448 225 E N -0.436 119.747 120.200 -0.027 0.000 2.072 225 E HA -0.191 4.157 4.350 -0.004 0.000 0.191 225 E C 1.936 178.515 176.600 -0.035 0.000 0.985 225 E CA 1.302 57.685 56.400 -0.028 0.000 0.801 225 E CB -0.193 29.493 29.700 -0.022 0.000 0.750 225 E HN 0.756 nan 8.360 nan 0.000 0.452 226 E N 0.602 120.781 120.200 -0.036 0.000 2.268 226 E HA -0.126 4.222 4.350 -0.004 0.000 0.195 226 E C 1.960 178.528 176.600 -0.053 0.000 0.995 226 E CA 0.837 57.212 56.400 -0.041 0.000 0.836 226 E CB -0.098 29.579 29.700 -0.039 0.000 0.763 226 E HN 0.455 nan 8.360 nan 0.000 0.491 227 I N -4.421 116.111 120.570 -0.063 0.000 3.941 227 I HA 0.432 4.599 4.170 -0.004 0.000 0.335 227 I C 1.026 177.091 176.117 -0.086 0.000 1.402 227 I CA 0.342 61.591 61.300 -0.085 0.000 1.112 227 I CB 0.753 38.686 38.000 -0.112 0.000 1.043 227 I HN 0.085 nan 8.210 nan 0.000 0.395 228 G N 1.217 109.977 108.800 -0.067 0.000 2.425 228 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.177 228 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.177 228 G C 0.421 175.290 174.900 -0.051 0.000 0.999 228 G CA -0.186 44.875 45.100 -0.065 0.000 0.723 228 G HN 0.698 nan 8.290 nan 0.000 0.491 229 A N 0.761 123.555 122.820 -0.042 0.000 2.477 229 A HA 0.518 4.836 4.320 -0.004 0.000 0.246 229 A C 1.145 178.714 177.584 -0.025 0.000 1.078 229 A CA 0.860 52.880 52.037 -0.029 0.000 0.770 229 A CB 0.278 19.266 19.000 -0.020 0.000 1.011 229 A HN 0.202 nan 8.150 nan 0.000 0.494 230 D N 0.244 120.632 120.400 -0.020 0.000 2.194 230 D HA 0.050 4.687 4.640 -0.004 0.000 0.204 230 D C -0.008 176.283 176.300 -0.016 0.000 0.964 230 D CA 1.227 55.217 54.000 -0.017 0.000 0.846 230 D CB 0.150 40.942 40.800 -0.013 0.000 0.962 230 D HN 0.356 nan 8.370 nan 0.000 0.490 231 L N 0.440 121.654 121.223 -0.015 0.000 2.493 231 L HA 0.290 4.628 4.340 -0.004 0.000 0.265 231 L C -0.995 175.867 176.870 -0.013 0.000 0.954 231 L CA -0.352 54.479 54.840 -0.015 0.000 0.844 231 L CB 2.244 44.292 42.059 -0.017 0.000 1.302 231 L HN -0.132 nan 8.230 nan 0.000 0.405 232 T N 2.534 117.081 114.554 -0.012 0.000 2.863 232 T HA 0.793 5.140 4.350 -0.004 0.000 0.285 232 T C -0.708 173.986 174.700 -0.010 0.000 1.009 232 T CA -0.686 61.408 62.100 -0.010 0.000 0.989 232 T CB 1.410 70.273 68.868 -0.008 0.000 1.004 232 T HN 0.536 nan 8.240 nan 0.000 0.455 233 L N 2.933 124.150 121.223 -0.009 0.000 2.372 233 L HA 0.487 4.825 4.340 -0.004 0.000 0.274 233 L C -0.232 176.634 176.870 -0.006 0.000 0.988 233 L CA -1.026 53.808 54.840 -0.010 0.000 0.833 233 L CB 1.783 43.833 42.059 -0.015 0.000 1.236 233 L HN 0.673 nan 8.230 nan 0.000 0.410 234 N N 2.968 121.665 118.700 -0.004 0.000 2.420 234 N HA 0.195 4.933 4.740 -0.004 0.000 0.249 234 N C 0.921 176.431 175.510 0.000 0.000 1.033 234 N CA -0.134 52.916 53.050 -0.000 0.000 0.944 234 N CB 1.196 39.684 38.487 0.000 0.000 1.113 234 N HN 0.518 nan 8.380 nan 0.000 0.502 235 R N 2.452 122.953 120.500 0.002 0.000 2.211 235 R HA -0.080 4.258 4.340 -0.004 0.000 0.240 235 R C 1.041 177.343 176.300 0.005 0.000 1.144 235 R CA 1.311 57.413 56.100 0.003 0.000 0.992 235 R CB 0.147 30.451 30.300 0.006 0.000 0.869 235 R HN 0.535 nan 8.270 nan 0.000 0.462 236 R N 0.054 120.557 120.500 0.006 0.000 2.297 236 R HA 0.009 4.346 4.340 -0.004 0.000 0.197 236 R C 0.911 177.213 176.300 0.004 0.000 0.943 236 R CA 0.580 56.683 56.100 0.006 0.000 1.038 236 R CB 0.315 30.619 30.300 0.007 0.000 0.957 236 R HN 0.329 nan 8.270 nan 0.000 0.484 237 E N -0.065 120.137 120.200 0.003 0.000 2.572 237 E HA 0.031 4.379 4.350 -0.004 0.000 0.220 237 E C -0.193 176.407 176.600 -0.000 0.000 0.945 237 E CA 0.195 56.596 56.400 0.001 0.000 1.070 237 E CB 1.345 31.045 29.700 0.000 0.000 1.090 237 E HN 0.166 nan 8.360 nan 0.000 0.506 238 T N -1.012 113.541 114.554 -0.001 0.000 2.906 238 T HA 0.475 4.823 4.350 -0.004 0.000 0.295 238 T C 0.065 174.764 174.700 -0.001 0.000 1.075 238 T CA -0.920 61.179 62.100 -0.002 0.000 1.005 238 T CB 1.922 70.787 68.868 -0.005 0.000 1.136 238 T HN -0.024 nan 8.240 nan 0.000 0.498 239 S N 0.747 116.447 115.700 -0.001 0.000 2.652 239 S HA 0.394 4.861 4.470 -0.004 0.000 0.270 239 S C 1.484 176.083 174.600 -0.002 0.000 1.243 239 S CA -0.279 57.922 58.200 0.001 0.000 0.999 239 S CB 1.211 64.413 63.200 0.002 0.000 0.973 239 S HN 0.917 nan 8.310 nan 0.000 0.544 240 V N 0.916 120.831 119.914 0.000 0.000 2.324 240 V HA -0.182 3.935 4.120 -0.004 0.000 0.250 240 V C 2.629 178.719 176.094 -0.006 0.000 1.060 240 V CA 2.910 65.209 62.300 -0.003 0.000 1.042 240 V CB -0.957 30.869 31.823 0.004 0.000 0.650 240 V HN 1.063 nan 8.190 nan 0.000 0.450 241 E N 0.176 120.375 120.200 -0.001 0.000 2.106 241 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 241 E C 2.078 178.673 176.600 -0.007 0.000 0.984 241 E CA 1.816 58.214 56.400 -0.002 0.000 0.806 241 E CB -0.332 29.370 29.700 0.003 0.000 0.750 241 E HN 0.768 nan 8.360 nan 0.000 0.458 242 E N -0.088 120.107 120.200 -0.007 0.000 2.085 242 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 242 E C 2.255 178.846 176.600 -0.016 0.000 0.994 242 E CA 1.164 57.558 56.400 -0.010 0.000 0.801 242 E CB -0.100 29.595 29.700 -0.008 0.000 0.743 242 E HN 0.198 nan 8.360 nan 0.000 0.453 243 R N 0.356 120.846 120.500 -0.017 0.000 2.075 243 R HA -0.073 4.264 4.340 -0.004 0.000 0.232 243 R C 2.477 178.758 176.300 -0.032 0.000 1.126 243 R CA 1.003 57.088 56.100 -0.025 0.000 0.963 243 R CB -0.247 30.038 30.300 -0.026 0.000 0.858 243 R HN 0.057 nan 8.270 nan 0.000 0.435 244 R N 1.529 122.012 120.500 -0.029 0.000 2.073 244 R HA -0.164 4.174 4.340 -0.004 0.000 0.234 244 R C 2.221 178.503 176.300 -0.029 0.000 1.134 244 R CA 1.763 57.843 56.100 -0.033 0.000 0.952 244 R CB -0.061 30.224 30.300 -0.025 0.000 0.850 244 R HN 0.027 nan 8.270 nan 0.000 0.433 245 K N -0.152 120.235 120.400 -0.023 0.000 2.097 245 K HA -0.121 4.196 4.320 -0.004 0.000 0.206 245 K C 1.866 178.447 176.600 -0.031 0.000 1.049 245 K CA 1.462 57.735 56.287 -0.023 0.000 0.933 245 K CB -0.147 32.343 32.500 -0.017 0.000 0.717 245 K HN 0.259 nan 8.250 nan 0.000 0.442 246 A N 0.986 123.787 122.820 -0.031 0.000 1.933 246 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 246 A C 2.053 179.611 177.584 -0.044 0.000 1.175 246 A CA 1.406 53.422 52.037 -0.036 0.000 0.628 246 A CB -0.468 18.514 19.000 -0.030 0.000 0.814 246 A HN 0.354 nan 8.150 nan 0.000 0.444 247 I N -0.938 119.605 120.570 -0.044 0.000 2.353 247 I HA -0.206 3.961 4.170 -0.004 0.000 0.248 247 I C 2.449 178.535 176.117 -0.050 0.000 1.119 247 I CA 0.800 62.071 61.300 -0.048 0.000 1.417 247 I CB -0.215 37.752 38.000 -0.055 0.000 1.078 247 I HN 0.223 nan 8.210 nan 0.000 0.421 248 M N -0.030 119.543 119.600 -0.045 0.000 2.175 248 M HA -0.175 4.302 4.480 -0.004 0.000 0.264 248 M C 1.794 178.056 176.300 -0.064 0.000 1.063 248 M CA 1.658 56.934 55.300 -0.039 0.000 1.119 248 M CB -1.221 31.364 32.600 -0.025 0.000 1.377 248 M HN 0.140 nan 8.290 nan 0.000 0.415 249 D N 0.372 120.727 120.400 -0.075 0.000 2.097 249 D HA -0.074 4.564 4.640 -0.004 0.000 0.195 249 D C 2.144 178.327 176.300 -0.195 0.000 0.989 249 D CA 1.129 55.060 54.000 -0.114 0.000 0.827 249 D CB -0.214 40.536 40.800 -0.084 0.000 0.966 249 D HN 0.344 nan 8.370 nan 0.000 0.456 250 I N 0.579 121.065 120.570 -0.140 0.000 2.361 250 I HA -0.187 3.980 4.170 -0.004 0.000 0.251 250 I C 1.588 177.611 176.117 -0.156 0.000 1.133 250 I CA 1.361 62.578 61.300 -0.139 0.000 1.413 250 I CB -0.141 37.818 38.000 -0.069 0.000 1.073 250 I HN 0.068 nan 8.210 nan 0.000 0.424 251 T N -3.876 110.610 114.554 -0.113 0.000 3.215 251 T HA 0.152 4.500 4.350 -0.004 0.000 0.271 251 T C 0.447 175.187 174.700 0.066 0.000 1.012 251 T CA -0.386 61.711 62.100 -0.005 0.000 0.899 251 T CB -0.220 68.656 68.868 0.012 0.000 1.089 251 T HN 0.289 nan 8.240 nan 0.000 0.552 252 H N 1.096 120.168 119.070 0.003 0.000 2.741 252 H HA -0.212 4.341 4.556 -0.004 0.000 0.305 252 H C 1.579 176.909 175.328 0.004 0.000 1.169 252 H CA 1.152 57.203 56.048 0.004 0.000 1.144 252 H CB -1.777 27.989 29.762 0.007 0.000 1.397 252 H HN 0.967 nan 8.280 nan 0.000 0.409 253 G N -0.564 108.265 108.800 0.048 0.000 2.179 253 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.260 253 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.260 253 G C 1.298 176.218 174.900 0.035 0.000 0.977 253 G CA 0.656 45.778 45.100 0.036 0.000 0.641 253 G HN 0.545 nan 8.290 nan 0.000 0.533 254 R N 0.197 120.723 120.500 0.043 0.000 2.090 254 R HA 0.440 4.778 4.340 -0.004 0.000 0.219 254 R C 1.531 177.837 176.300 0.011 0.000 1.100 254 R CA 1.037 57.157 56.100 0.034 0.000 0.991 254 R CB 0.057 30.386 30.300 0.048 0.000 0.893 254 R HN 1.530 nan 8.270 nan 0.000 0.443 255 G N 0.212 109.011 108.800 -0.001 0.000 2.603 255 G HA2 0.004 3.962 3.960 -0.004 0.000 0.686 255 G HA3 0.004 3.962 3.960 -0.004 0.000 0.686 255 G C -0.912 173.973 174.900 -0.024 0.000 1.286 255 G CA -0.603 44.480 45.100 -0.028 0.000 0.871 255 G HN 0.395 nan 8.290 nan 0.000 0.568 256 A N -0.354 122.431 122.820 -0.058 0.000 2.407 256 A HA 0.562 4.880 4.320 -0.004 0.000 0.248 256 A C 1.215 178.784 177.584 -0.024 0.000 1.082 256 A CA 0.938 52.946 52.037 -0.048 0.000 0.785 256 A CB 0.232 19.172 19.000 -0.100 0.000 1.020 256 A HN 0.659 nan 8.150 nan 0.000 0.489 257 D N -0.121 120.298 120.400 0.032 0.000 2.183 257 D HA 0.059 4.697 4.640 -0.004 0.000 0.205 257 D C -0.315 176.056 176.300 0.118 0.000 0.962 257 D CA 1.604 55.655 54.000 0.085 0.000 0.849 257 D CB 0.141 41.003 40.800 0.103 0.000 0.978 257 D HN 0.455 nan 8.370 nan 0.000 0.488 258 F N 0.691 120.568 119.950 -0.121 0.000 2.574 258 F HA 0.428 4.953 4.527 -0.004 0.000 0.313 258 F C -1.579 174.115 175.800 -0.177 0.000 1.130 258 F CA -0.876 57.027 58.000 -0.163 0.000 0.936 258 F CB 1.431 40.235 39.000 -0.327 0.000 1.219 258 F HN -0.336 nan 8.300 nan 0.000 0.445 259 I N 6.788 126.902 120.570 -0.761 0.000 2.465 259 I HA 0.384 4.552 4.170 -0.004 0.000 0.291 259 I C -1.490 174.193 176.117 -0.724 0.000 1.014 259 I CA -1.169 59.731 61.300 -0.666 0.000 1.093 259 I CB 2.040 39.494 38.000 -0.910 0.000 1.267 259 I HN 0.456 nan 8.210 nan 0.000 0.431 260 L N 6.177 127.181 121.223 -0.365 0.000 2.287 260 L HA 0.382 4.720 4.340 -0.004 0.000 0.287 260 L C 0.079 176.947 176.870 -0.003 0.000 1.022 260 L CA -0.024 54.709 54.840 -0.178 0.000 0.814 260 L CB 1.129 43.180 42.059 -0.014 0.000 1.217 260 L HN 0.503 nan 8.230 nan 0.000 0.420 261 E N 4.658 124.904 120.200 0.075 0.000 2.180 261 E HA 0.364 4.711 4.350 -0.004 0.000 0.283 261 E C -0.627 175.997 176.600 0.040 0.000 1.061 261 E CA 0.148 56.598 56.400 0.082 0.000 0.861 261 E CB 1.277 31.001 29.700 0.041 0.000 1.056 261 E HN 0.740 nan 8.360 nan 0.000 0.407 262 A N 3.517 126.368 122.820 0.052 0.000 2.610 262 A HA 0.102 4.420 4.320 -0.004 0.000 0.290 262 A C 1.047 178.663 177.584 0.055 0.000 1.001 262 A CA 0.171 52.242 52.037 0.057 0.000 1.004 262 A CB -0.039 19.010 19.000 0.082 0.000 1.220 262 A HN 0.606 nan 8.150 nan 0.000 0.507 263 T N -4.850 109.732 114.554 0.048 0.000 3.031 263 T HA 0.376 4.724 4.350 -0.004 0.000 0.254 263 T C 1.652 176.381 174.700 0.050 0.000 1.060 263 T CA 1.247 63.376 62.100 0.047 0.000 1.135 263 T CB 0.013 68.907 68.868 0.043 0.000 0.896 263 T HN 1.699 nan 8.240 nan 0.000 0.472 264 G N 1.160 109.987 108.800 0.044 0.000 2.176 264 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.253 264 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.253 264 G C -0.245 174.680 174.900 0.042 0.000 0.979 264 G CA 0.198 45.325 45.100 0.046 0.000 0.641 264 G HN 0.740 nan 8.290 nan 0.000 0.530 265 D N 0.117 120.541 120.400 0.040 0.000 2.425 265 D HA 0.627 5.265 4.640 -0.004 0.000 0.240 265 D C 1.459 177.780 176.300 0.036 0.000 1.080 265 D CA 0.092 54.115 54.000 0.040 0.000 0.836 265 D CB 1.284 42.110 40.800 0.042 0.000 1.125 265 D HN -0.050 nan 8.370 nan 0.000 0.525 266 S N 2.866 118.587 115.700 0.035 0.000 2.419 266 S HA -0.167 4.301 4.470 -0.004 0.000 0.235 266 S C 1.668 176.301 174.600 0.054 0.000 1.019 266 S CA 0.960 59.182 58.200 0.038 0.000 0.982 266 S CB 0.042 63.266 63.200 0.039 0.000 0.789 266 S HN 0.536 nan 8.310 nan 0.000 0.490 267 R N 1.118 121.651 120.500 0.056 0.000 2.285 267 R HA 0.126 4.464 4.340 -0.004 0.000 0.213 267 R C 2.323 178.655 176.300 0.054 0.000 1.068 267 R CA 0.682 56.821 56.100 0.064 0.000 1.004 267 R CB -0.365 29.970 30.300 0.058 0.000 0.873 267 R HN 0.396 nan 8.270 nan 0.000 0.467 268 A N 0.928 123.777 122.820 0.048 0.000 2.024 268 A HA -0.151 4.167 4.320 -0.004 0.000 0.220 268 A C 1.818 179.442 177.584 0.068 0.000 1.164 268 A CA 1.173 53.240 52.037 0.051 0.000 0.643 268 A CB -0.208 18.827 19.000 0.058 0.000 0.806 268 A HN 0.134 nan 8.150 nan 0.000 0.451 269 L N -0.401 120.858 121.223 0.060 0.000 2.275 269 L HA -0.083 4.255 4.340 -0.004 0.000 0.215 269 L C 2.312 179.091 176.870 -0.151 0.000 1.119 269 L CA 1.046 55.921 54.840 0.058 0.000 0.790 269 L CB -0.604 41.501 42.059 0.076 0.000 0.919 269 L HN 0.385 nan 8.230 nan 0.000 0.443 270 L N -0.965 120.200 121.223 -0.096 0.000 2.056 270 L HA -0.208 4.130 4.340 -0.004 0.000 0.207 270 L C 2.506 179.268 176.870 -0.179 0.000 1.078 270 L CA 1.529 56.288 54.840 -0.135 0.000 0.749 270 L CB -0.495 41.617 42.059 0.089 0.000 0.901 270 L HN 0.359 nan 8.230 nan 0.000 0.433 271 E N 0.469 120.612 120.200 -0.095 0.000 2.051 271 E HA -0.129 4.219 4.350 -0.004 0.000 0.189 271 E C 2.229 178.729 176.600 -0.167 0.000 0.979 271 E CA 1.062 57.405 56.400 -0.096 0.000 0.803 271 E CB -0.185 29.486 29.700 -0.049 0.000 0.761 271 E HN 0.326 nan 8.360 nan 0.000 0.451 272 G N 0.100 108.813 108.800 -0.146 0.000 2.422 272 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.218 272 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.218 272 G C 1.742 176.404 174.900 -0.398 0.000 1.146 272 G CA 0.876 45.813 45.100 -0.272 0.000 0.769 272 G HN 0.279 nan 8.290 nan 0.000 0.547 273 S N 0.641 116.121 115.700 -0.367 0.000 2.400 273 S HA -0.070 4.398 4.470 -0.004 0.000 0.232 273 S C 2.100 176.403 174.600 -0.496 0.000 1.025 273 S CA 1.110 58.956 58.200 -0.590 0.000 0.993 273 S CB -0.108 62.142 63.200 -1.582 0.000 0.808 273 S HN 0.410 nan 8.310 nan 0.000 0.478 274 E N 0.797 120.772 120.200 -0.375 0.000 2.435 274 E HA 0.118 4.466 4.350 -0.004 0.000 0.195 274 E C 1.500 178.019 176.600 -0.135 0.000 1.029 274 E CA 0.311 56.615 56.400 -0.160 0.000 0.865 274 E CB -0.080 29.583 29.700 -0.061 0.000 0.833 274 E HN 0.495 nan 8.360 nan 0.000 0.510 275 L N 0.339 121.444 121.223 -0.197 0.000 2.567 275 L HA 0.123 4.461 4.340 -0.004 0.000 0.225 275 L C 0.734 177.491 176.870 -0.189 0.000 1.119 275 L CA -0.270 54.465 54.840 -0.175 0.000 0.871 275 L CB 0.180 42.119 42.059 -0.201 0.000 1.036 275 L HN 0.038 nan 8.230 nan 0.000 0.459 276 L N 1.667 122.752 121.223 -0.230 0.000 2.305 276 L HA 0.242 4.580 4.340 -0.004 0.000 0.281 276 L C 0.811 177.620 176.870 -0.102 0.000 1.085 276 L CA -0.158 54.550 54.840 -0.220 0.000 0.813 276 L CB 0.775 42.647 42.059 -0.312 0.000 1.157 276 L HN 0.181 nan 8.230 nan 0.000 0.436 277 R N 4.096 124.560 120.500 -0.060 0.000 2.784 277 R HA 0.246 4.584 4.340 -0.004 0.000 0.266 277 R C -0.441 175.865 176.300 0.009 0.000 1.044 277 R CA -0.360 55.733 56.100 -0.011 0.000 1.151 277 R CB 0.233 30.541 30.300 0.013 0.000 1.037 277 R HN 0.554 nan 8.270 nan 0.000 0.478 278 R N 0.715 121.228 120.500 0.022 0.000 2.502 278 R HA 0.088 4.426 4.340 -0.004 0.000 0.292 278 R C 0.793 177.121 176.300 0.046 0.000 0.998 278 R CA 1.199 57.319 56.100 0.034 0.000 1.056 278 R CB 0.370 30.686 30.300 0.028 0.000 0.939 278 R HN 1.028 nan 8.270 nan 0.000 0.411 279 G N 1.772 110.608 108.800 0.059 0.000 2.176 279 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.253 279 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.253 279 G C 0.519 175.485 174.900 0.109 0.000 0.979 279 G CA -0.188 44.958 45.100 0.077 0.000 0.641 279 G HN 0.894 nan 8.290 nan 0.000 0.530 280 G N -0.838 108.014 108.800 0.088 0.000 2.621 280 G HA2 0.577 4.534 3.960 -0.004 0.000 0.271 280 G HA3 0.577 4.534 3.960 -0.004 0.000 0.271 280 G C -0.692 174.297 174.900 0.148 0.000 1.236 280 G CA -0.394 44.775 45.100 0.114 0.000 0.958 280 G HN 0.762 nan 8.290 nan 0.000 0.512 281 F N -0.000 119.948 119.950 -0.002 0.000 2.536 281 F HA 0.499 5.023 4.527 -0.004 0.000 0.322 281 F C -1.582 174.053 175.800 -0.275 0.000 1.144 281 F CA -1.170 56.830 58.000 -0.001 0.000 0.924 281 F CB 1.891 41.086 39.000 0.325 0.000 1.181 281 F HN 0.352 nan 8.300 nan 0.000 0.438 282 Y N 4.642 124.551 120.300 -0.651 0.000 2.345 282 Y HA 0.476 5.024 4.550 -0.004 0.000 0.331 282 Y C -0.550 174.992 175.900 -0.598 0.000 0.959 282 Y CA -1.301 56.366 58.100 -0.722 0.000 1.204 282 Y CB 1.312 39.139 38.460 -1.055 0.000 1.135 282 Y HN 0.431 nan 8.280 nan 0.000 0.477 283 S N 4.825 120.379 115.700 -0.243 0.000 2.452 283 S HA 0.496 4.964 4.470 -0.004 0.000 0.284 283 S C -0.709 173.807 174.600 -0.139 0.000 1.171 283 S CA -0.565 57.551 58.200 -0.140 0.000 1.064 283 S CB 0.637 63.814 63.200 -0.038 0.000 0.967 283 S HN 0.381 nan 8.310 nan 0.000 0.484 284 V N 3.580 123.401 119.914 -0.156 0.000 2.313 284 V HA 0.577 4.695 4.120 -0.004 0.000 0.278 284 V C 0.591 176.636 176.094 -0.081 0.000 1.017 284 V CA -0.368 61.838 62.300 -0.156 0.000 0.823 284 V CB 0.771 32.465 31.823 -0.215 0.000 1.010 284 V HN 1.010 nan 8.190 nan 0.000 0.443 285 A N 3.282 126.071 122.820 -0.052 0.000 2.498 285 A HA 0.491 4.809 4.320 -0.004 0.000 0.238 285 A C 1.788 179.365 177.584 -0.012 0.000 1.225 285 A CA 0.724 52.737 52.037 -0.040 0.000 0.978 285 A CB 0.368 19.336 19.000 -0.052 0.000 1.142 285 A HN 0.782 nan 8.150 nan 0.000 0.552 286 G N -0.061 108.741 108.800 0.003 0.000 2.441 286 G HA2 0.251 4.208 3.960 -0.004 0.000 0.212 286 G HA3 0.251 4.208 3.960 -0.004 0.000 0.212 286 G C 0.580 175.493 174.900 0.022 0.000 1.164 286 G CA 0.699 45.811 45.100 0.019 0.000 0.811 286 G HN 0.226 nan 8.290 nan 0.000 0.535 287 V N 1.754 121.680 119.914 0.020 0.000 2.539 287 V HA 0.326 4.444 4.120 -0.004 0.000 0.300 287 V C 1.124 177.240 176.094 0.038 0.000 1.019 287 V CA 0.931 63.245 62.300 0.023 0.000 1.160 287 V CB 0.979 32.811 31.823 0.016 0.000 0.901 287 V HN 0.428 nan 8.190 nan 0.000 0.481 288 A N 4.833 127.663 122.820 0.017 0.000 2.551 288 A HA 0.603 4.921 4.320 -0.004 0.000 0.252 288 A C 0.212 177.780 177.584 -0.026 0.000 1.199 288 A CA 0.477 52.525 52.037 0.017 0.000 0.972 288 A CB 0.567 19.548 19.000 -0.031 0.000 1.153 288 A HN 1.067 nan 8.150 nan 0.000 0.559 289 V N -3.896 115.993 119.914 -0.042 0.000 3.078 289 V HA 0.689 4.807 4.120 -0.004 0.000 0.311 289 V C -3.329 172.749 176.094 -0.026 0.000 1.138 289 V CA -2.707 59.559 62.300 -0.057 0.000 1.007 289 V CB 1.038 32.800 31.823 -0.102 0.000 1.045 289 V HN 0.030 nan 8.190 nan 0.000 0.432 290 P HA 0.360 nan 4.420 nan 0.000 0.264 290 P C -0.759 176.535 177.300 -0.010 0.000 1.193 290 P CA 0.303 63.389 63.100 -0.023 0.000 0.763 290 P CB 0.273 31.956 31.700 -0.029 0.000 0.810 291 Q N 0.844 120.642 119.800 -0.004 0.000 2.587 291 Q HA 0.311 4.649 4.340 -0.004 0.000 0.293 291 Q C -0.714 175.291 176.000 0.009 0.000 1.083 291 Q CA -1.086 54.722 55.803 0.008 0.000 0.792 291 Q CB 1.417 30.165 28.738 0.017 0.000 1.484 291 Q HN 0.390 nan 8.270 nan 0.000 0.446 292 D N 2.135 122.545 120.400 0.016 0.000 2.449 292 D HA 0.081 4.719 4.640 -0.004 0.000 0.236 292 D C -2.127 174.186 176.300 0.021 0.000 1.149 292 D CA -0.558 53.453 54.000 0.017 0.000 0.878 292 D CB 0.052 40.865 40.800 0.023 0.000 1.198 292 D HN 0.157 nan 8.370 nan 0.000 0.446 293 P HA 0.029 nan 4.420 nan 0.000 0.269 293 P C -0.427 176.905 177.300 0.052 0.000 1.209 293 P CA -0.394 62.721 63.100 0.026 0.000 0.776 293 P CB 0.506 32.215 31.700 0.015 0.000 0.876 294 V N 0.002 119.966 119.914 0.083 0.000 2.612 294 V HA 0.588 4.706 4.120 -0.004 0.000 0.301 294 V C -2.152 174.033 176.094 0.152 0.000 1.046 294 V CA -2.352 60.024 62.300 0.127 0.000 0.946 294 V CB 0.774 32.701 31.823 0.172 0.000 1.003 294 V HN 0.439 nan 8.190 nan 0.000 0.459 295 P HA 0.257 nan 4.420 nan 0.000 0.273 295 P C -1.175 176.190 177.300 0.109 0.000 1.319 295 P CA 0.250 63.407 63.100 0.094 0.000 0.885 295 P CB 0.025 31.754 31.700 0.048 0.000 1.015 296 F N 3.843 123.765 119.950 -0.047 0.000 2.404 296 F HA 0.318 4.843 4.527 -0.004 0.000 0.354 296 F C 0.475 176.065 175.800 -0.349 0.000 1.122 296 F CA -0.920 57.030 58.000 -0.082 0.000 1.080 296 F CB 1.536 40.535 39.000 -0.003 0.000 1.131 296 F HN 0.061 nan 8.300 nan 0.000 0.471 297 K N 6.248 125.964 120.400 -1.139 0.000 2.219 297 K HA 0.223 4.541 4.320 -0.004 0.000 0.280 297 K C 0.746 177.008 176.600 -0.564 0.000 1.104 297 K CA -0.303 55.402 56.287 -0.969 0.000 0.925 297 K CB 1.109 32.640 32.500 -1.616 0.000 1.261 297 K HN 0.580 nan 8.250 nan 0.000 0.445 298 V N 2.354 122.238 119.914 -0.052 0.000 2.307 298 V HA -0.281 3.837 4.120 -0.004 0.000 0.245 298 V C 1.780 177.941 176.094 0.112 0.000 1.045 298 V CA 1.543 63.949 62.300 0.177 0.000 1.024 298 V CB -0.623 31.288 31.823 0.146 0.000 0.651 298 V HN 0.713 nan 8.190 nan 0.000 0.449 299 Y N 1.529 121.795 120.300 -0.056 0.000 2.133 299 Y HA -0.217 4.330 4.550 -0.004 0.000 0.287 299 Y C 2.483 178.369 175.900 -0.022 0.000 1.134 299 Y CA 2.183 60.265 58.100 -0.031 0.000 1.133 299 Y CB -0.208 38.221 38.460 -0.050 0.000 0.987 299 Y HN 0.308 nan 8.280 nan 0.000 0.502 300 E N -0.990 119.148 120.200 -0.104 0.000 2.072 300 E HA -0.189 4.159 4.350 -0.004 0.000 0.191 300 E C 1.788 178.441 176.600 0.089 0.000 0.985 300 E CA 1.762 58.088 56.400 -0.123 0.000 0.801 300 E CB -0.487 29.107 29.700 -0.177 0.000 0.750 300 E HN 0.544 nan 8.360 nan 0.000 0.452 301 W N -0.486 120.742 121.300 -0.121 0.000 2.812 301 W HA 0.317 4.975 4.660 -0.004 0.000 0.263 301 W C 1.678 178.264 176.519 0.110 0.000 1.284 301 W CA 0.041 57.349 57.345 -0.061 0.000 1.430 301 W CB -0.374 28.883 29.460 -0.339 0.000 1.088 301 W HN 0.088 nan 8.180 nan 0.000 0.623 302 L N -1.571 119.823 121.223 0.286 0.000 2.590 302 L HA -0.004 4.334 4.340 -0.004 0.000 0.181 302 L C 2.128 179.070 176.870 0.120 0.000 1.134 302 L CA 0.285 55.278 54.840 0.255 0.000 0.850 302 L CB -0.826 41.368 42.059 0.225 0.000 1.172 302 L HN -0.393 nan 8.230 nan 0.000 0.498 303 V N 0.308 120.242 119.914 0.033 0.000 2.229 303 V HA -0.290 3.828 4.120 -0.004 0.000 0.243 303 V C 2.292 178.308 176.094 -0.130 0.000 1.042 303 V CA 1.702 63.986 62.300 -0.028 0.000 1.000 303 V CB -0.466 31.365 31.823 0.012 0.000 0.637 303 V HN 0.312 nan 8.190 nan 0.000 0.446 304 L N 0.244 121.236 121.223 -0.385 0.000 2.081 304 L HA -0.188 4.150 4.340 -0.004 0.000 0.212 304 L C 2.306 179.100 176.870 -0.128 0.000 1.080 304 L CA 2.053 56.669 54.840 -0.374 0.000 0.754 304 L CB -0.740 40.932 42.059 -0.645 0.000 0.893 304 L HN 0.260 nan 8.230 nan 0.000 0.433 305 K N -0.617 119.755 120.400 -0.047 0.000 2.365 305 K HA -0.099 4.218 4.320 -0.004 0.000 0.197 305 K C 0.651 177.282 176.600 0.053 0.000 1.042 305 K CA 0.625 56.931 56.287 0.032 0.000 0.987 305 K CB -0.000 32.563 32.500 0.105 0.000 0.779 305 K HN 0.448 nan 8.250 nan 0.000 0.484 306 N N -0.301 118.429 118.700 0.051 0.000 2.727 306 N HA -0.225 4.512 4.740 -0.004 0.000 0.249 306 N C -1.118 174.452 175.510 0.101 0.000 1.048 306 N CA 0.414 53.505 53.050 0.068 0.000 0.714 306 N CB -0.676 37.840 38.487 0.049 0.000 0.959 306 N HN 0.351 nan 8.380 nan 0.000 0.544 307 A N -0.121 122.790 122.820 0.152 0.000 2.293 307 A HA 0.625 4.943 4.320 -0.004 0.000 0.302 307 A C 0.359 178.052 177.584 0.183 0.000 1.119 307 A CA -0.032 52.111 52.037 0.176 0.000 0.823 307 A CB 0.834 20.011 19.000 0.295 0.000 1.097 307 A HN 0.299 nan 8.150 nan 0.000 0.491 308 T N 2.049 116.630 114.554 0.045 0.000 2.758 308 T HA 0.531 4.878 4.350 -0.004 0.000 0.285 308 T C -1.073 173.483 174.700 -0.240 0.000 0.981 308 T CA 0.250 62.291 62.100 -0.097 0.000 0.965 308 T CB -0.067 68.601 68.868 -0.333 0.000 0.927 308 T HN 0.314 nan 8.240 nan 0.000 0.448 309 F N 2.996 122.808 119.950 -0.230 0.000 2.411 309 F HA 0.576 5.101 4.527 -0.004 0.000 0.352 309 F C 0.398 176.032 175.800 -0.278 0.000 1.123 309 F CA -1.174 56.684 58.000 -0.238 0.000 1.044 309 F CB 1.536 40.458 39.000 -0.129 0.000 1.135 309 F HN 0.233 nan 8.300 nan 0.000 0.461 310 K N 2.522 122.794 120.400 -0.213 0.000 2.483 310 K HA 0.609 4.927 4.320 -0.004 0.000 0.256 310 K C -0.138 176.424 176.600 -0.062 0.000 0.961 310 K CA -0.351 55.866 56.287 -0.117 0.000 0.873 310 K CB 1.254 33.682 32.500 -0.120 0.000 1.107 310 K HN 0.676 nan 8.250 nan 0.000 0.432 311 G N 4.192 112.980 108.800 -0.020 0.000 2.483 311 G HA2 0.393 4.351 3.960 -0.004 0.000 0.248 311 G HA3 0.393 4.351 3.960 -0.004 0.000 0.248 311 G C -0.559 174.330 174.900 -0.019 0.000 1.248 311 G CA -0.460 44.631 45.100 -0.015 0.000 0.838 311 G HN 0.559 nan 8.290 nan 0.000 0.566 312 I N 1.934 122.465 120.570 -0.064 0.000 2.410 312 I HA 0.241 4.409 4.170 -0.004 0.000 0.286 312 I C -0.745 175.348 176.117 -0.039 0.000 1.009 312 I CA -0.922 60.232 61.300 -0.244 0.000 1.111 312 I CB 1.636 39.408 38.000 -0.380 0.000 1.262 312 I HN 0.605 nan 8.210 nan 0.000 0.443 313 W N 8.277 129.489 121.300 -0.147 0.000 2.329 313 W HA 0.439 5.096 4.660 -0.004 0.000 0.312 313 W C 0.713 177.291 176.519 0.099 0.000 1.054 313 W CA -0.410 56.947 57.345 0.020 0.000 1.245 313 W CB 1.465 30.998 29.460 0.122 0.000 1.255 313 W HN 0.564 nan 8.180 nan 0.000 0.436 314 V N 2.091 121.626 119.914 -0.632 0.000 0.691 314 V HA -0.346 3.771 4.120 -0.004 0.000 0.092 314 V C -0.220 175.841 176.094 -0.055 0.000 0.770 314 V CA 1.715 63.742 62.300 -0.454 0.000 3.097 314 V CB -2.023 29.391 31.823 -0.682 0.000 0.182 314 V HN 1.160 nan 8.190 nan 0.000 0.067 315 S N 0.079 115.776 115.700 -0.004 0.000 2.587 315 S HA 0.753 5.220 4.470 -0.004 0.000 0.269 315 S C -1.152 173.614 174.600 0.278 0.000 1.154 315 S CA -0.144 58.128 58.200 0.120 0.000 0.824 315 S CB 2.102 65.370 63.200 0.113 0.000 1.118 315 S HN 2.238 nan 8.310 nan 0.000 0.462 316 D N -0.462 120.204 120.400 0.444 0.000 2.712 316 D HA 0.516 5.153 4.640 -0.004 0.000 0.252 316 D C 0.878 177.264 176.300 0.143 0.000 1.123 316 D CA -0.460 53.675 54.000 0.226 0.000 1.109 316 D CB -0.243 40.697 40.800 0.233 0.000 1.313 316 D HN 0.375 nan 8.370 nan 0.000 0.629 317 T N -0.903 113.709 114.554 0.096 0.000 2.867 317 T HA -0.109 4.239 4.350 -0.004 0.000 0.268 317 T C 1.806 176.601 174.700 0.158 0.000 1.057 317 T CA 1.886 64.086 62.100 0.166 0.000 1.136 317 T CB -0.490 68.454 68.868 0.127 0.000 0.874 317 T HN 0.553 nan 8.240 nan 0.000 0.466 318 S N 1.461 117.156 115.700 -0.008 0.000 2.368 318 S HA -0.214 4.254 4.470 -0.004 0.000 0.225 318 S C 1.727 176.301 174.600 -0.042 0.000 1.030 318 S CA 1.426 59.585 58.200 -0.068 0.000 0.999 318 S CB -0.772 62.338 63.200 -0.150 0.000 0.844 318 S HN 0.717 nan 8.310 nan 0.000 0.459 319 H N 0.074 119.224 119.070 0.132 0.000 2.357 319 H HA 0.082 4.636 4.556 -0.004 0.000 0.301 319 H C 1.882 177.247 175.328 0.063 0.000 1.082 319 H CA 1.362 57.500 56.048 0.150 0.000 1.342 319 H CB -0.402 29.476 29.762 0.194 0.000 1.389 319 H HN 0.477 nan 8.280 nan 0.000 0.511 320 F N 2.036 122.032 119.950 0.077 0.000 2.043 320 F HA -0.286 4.238 4.527 -0.004 0.000 0.297 320 F C 2.437 178.209 175.800 -0.047 0.000 1.121 320 F CA 1.705 59.709 58.000 0.006 0.000 1.199 320 F CB -0.832 38.181 39.000 0.022 0.000 0.968 320 F HN 0.052 nan 8.300 nan 0.000 0.478 321 V N -0.790 118.978 119.914 -0.243 0.000 2.407 321 V HA -0.228 3.890 4.120 -0.004 0.000 0.248 321 V C 2.201 178.100 176.094 -0.325 0.000 1.055 321 V CA 2.194 64.256 62.300 -0.397 0.000 1.049 321 V CB -1.097 30.610 31.823 -0.192 0.000 0.662 321 V HN 0.427 nan 8.190 nan 0.000 0.455 322 K N 0.454 120.665 120.400 -0.315 0.000 2.097 322 K HA -0.074 4.244 4.320 -0.004 0.000 0.205 322 K C 2.279 178.573 176.600 -0.510 0.000 1.050 322 K CA 1.861 57.867 56.287 -0.467 0.000 0.938 322 K CB -0.529 31.545 32.500 -0.710 0.000 0.718 322 K HN 0.571 nan 8.250 nan 0.000 0.442 323 T N 1.015 115.313 114.554 -0.426 0.000 2.746 323 T HA -0.101 4.246 4.350 -0.004 0.000 0.267 323 T C 2.002 176.591 174.700 -0.184 0.000 1.039 323 T CA 1.099 63.059 62.100 -0.233 0.000 1.142 323 T CB -0.159 68.648 68.868 -0.101 0.000 0.866 323 T HN -0.056 nan 8.240 nan 0.000 0.444 324 V N 1.335 121.094 119.914 -0.257 0.000 2.343 324 V HA -0.175 3.942 4.120 -0.004 0.000 0.247 324 V C 2.705 178.680 176.094 -0.198 0.000 1.051 324 V CA 1.990 64.155 62.300 -0.226 0.000 1.036 324 V CB -0.788 30.829 31.823 -0.343 0.000 0.654 324 V HN 0.508 nan 8.190 nan 0.000 0.451 325 S N -0.421 115.147 115.700 -0.220 0.000 2.355 325 S HA -0.123 4.345 4.470 -0.004 0.000 0.222 325 S C 1.924 176.410 174.600 -0.190 0.000 1.031 325 S CA 1.621 59.708 58.200 -0.190 0.000 0.993 325 S CB -0.304 62.789 63.200 -0.179 0.000 0.859 325 S HN 0.516 nan 8.310 nan 0.000 0.453 326 I N 0.971 121.429 120.570 -0.186 0.000 2.252 326 I HA -0.143 4.025 4.170 -0.004 0.000 0.245 326 I C 2.598 178.600 176.117 -0.191 0.000 1.102 326 I CA 1.429 62.633 61.300 -0.161 0.000 1.385 326 I CB -0.857 37.072 38.000 -0.117 0.000 1.064 326 I HN 0.316 nan 8.210 nan 0.000 0.414 327 T N 0.394 114.849 114.554 -0.165 0.000 2.720 327 T HA -0.183 4.165 4.350 -0.004 0.000 0.268 327 T C 2.049 176.382 174.700 -0.612 0.000 1.037 327 T CA 1.943 63.926 62.100 -0.195 0.000 1.144 327 T CB -0.327 68.543 68.868 0.003 0.000 0.864 327 T HN 0.547 nan 8.240 nan 0.000 0.444 328 S N 1.460 116.784 115.700 -0.626 0.000 2.447 328 S HA -0.035 4.433 4.470 -0.004 0.000 0.233 328 S C 1.835 176.029 174.600 -0.678 0.000 1.006 328 S CA 0.544 58.179 58.200 -0.942 0.000 0.957 328 S CB -0.358 62.651 63.200 -0.319 0.000 0.773 328 S HN 0.452 nan 8.310 nan 0.000 0.507 329 R N 1.192 121.446 120.500 -0.409 0.000 2.313 329 R HA 0.267 4.605 4.340 -0.004 0.000 0.199 329 R C 0.235 176.385 176.300 -0.251 0.000 0.958 329 R CA 0.304 56.249 56.100 -0.259 0.000 1.047 329 R CB -0.112 30.082 30.300 -0.176 0.000 0.955 329 R HN 0.437 nan 8.270 nan 0.000 0.481 330 N N -0.656 117.832 118.700 -0.353 0.000 2.387 330 N HA 0.039 4.777 4.740 -0.004 0.000 0.259 330 N C -0.099 175.313 175.510 -0.164 0.000 1.369 330 N CA 0.009 52.922 53.050 -0.229 0.000 0.867 330 N CB 0.572 38.926 38.487 -0.221 0.000 1.341 330 N HN 0.083 nan 8.380 nan 0.000 0.495 331 Y N 1.905 122.164 120.300 -0.067 0.000 2.181 331 Y HA -0.100 4.447 4.550 -0.004 0.000 0.288 331 Y C 2.551 178.410 175.900 -0.069 0.000 1.146 331 Y CA 1.371 59.434 58.100 -0.060 0.000 1.164 331 Y CB -0.116 38.318 38.460 -0.043 0.000 0.982 331 Y HN 0.172 nan 8.280 nan 0.000 0.515 332 Q N -0.408 119.445 119.800 0.088 0.000 2.084 332 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 332 Q C 2.287 178.278 176.000 -0.015 0.000 0.978 332 Q CA 1.491 57.310 55.803 0.027 0.000 0.844 332 Q CB -0.370 28.372 28.738 0.006 0.000 0.898 332 Q HN 0.488 nan 8.270 nan 0.000 0.426 333 L N 0.121 121.316 121.223 -0.046 0.000 2.072 333 L HA -0.134 4.204 4.340 -0.004 0.000 0.205 333 L C 2.280 179.084 176.870 -0.110 0.000 1.079 333 L CA 0.749 55.539 54.840 -0.083 0.000 0.752 333 L CB -0.285 41.706 42.059 -0.112 0.000 0.906 333 L HN 0.196 nan 8.230 nan 0.000 0.436 334 L N -0.348 120.797 121.223 -0.131 0.000 2.217 334 L HA -0.121 4.217 4.340 -0.004 0.000 0.211 334 L C 2.776 179.598 176.870 -0.080 0.000 1.107 334 L CA 1.049 55.772 54.840 -0.195 0.000 0.783 334 L CB -0.481 41.406 42.059 -0.288 0.000 0.919 334 L HN 0.349 nan 8.230 nan 0.000 0.442 335 S N -0.318 115.372 115.700 -0.017 0.000 2.442 335 S HA -0.180 4.287 4.470 -0.004 0.000 0.236 335 S C 1.786 176.372 174.600 -0.023 0.000 1.007 335 S CA 0.730 58.928 58.200 -0.003 0.000 0.965 335 S CB -0.324 62.876 63.200 -0.000 0.000 0.773 335 S HN 0.413 nan 8.310 nan 0.000 0.504 336 K N 0.475 120.851 120.400 -0.041 0.000 2.360 336 K HA 0.052 4.370 4.320 -0.004 0.000 0.201 336 K C 1.354 177.934 176.600 -0.034 0.000 1.046 336 K CA 0.816 57.078 56.287 -0.042 0.000 0.945 336 K CB -0.411 32.059 32.500 -0.050 0.000 0.750 336 K HN 0.291 nan 8.250 nan 0.000 0.464 337 L N 0.816 122.020 121.223 -0.032 0.000 2.217 337 L HA -0.019 4.319 4.340 -0.004 0.000 0.211 337 L C 0.857 177.743 176.870 0.027 0.000 1.107 337 L CA 1.055 55.895 54.840 -0.001 0.000 0.783 337 L CB -0.267 41.798 42.059 0.009 0.000 0.919 337 L HN 0.088 nan 8.230 nan 0.000 0.442 338 I N 0.270 120.852 120.570 0.021 0.000 2.389 338 I HA -0.022 4.146 4.170 -0.004 0.000 0.295 338 I C 1.404 177.518 176.117 -0.004 0.000 1.117 338 I CA 0.071 61.389 61.300 0.030 0.000 1.317 338 I CB 0.436 38.453 38.000 0.028 0.000 1.431 338 I HN 0.196 nan 8.210 nan 0.000 0.521 339 T N 0.989 115.548 114.554 0.008 0.000 3.044 339 T HA 0.101 4.449 4.350 -0.004 0.000 0.255 339 T C 0.467 174.953 174.700 -0.357 0.000 1.073 339 T CA 0.474 62.499 62.100 -0.126 0.000 1.125 339 T CB -0.073 68.772 68.868 -0.039 0.000 0.908 339 T HN 0.501 nan 8.240 nan 0.000 0.480 340 H N 0.088 119.164 119.070 0.011 0.000 2.771 340 H HA 0.737 5.291 4.556 -0.003 0.000 0.361 340 H C -0.828 174.518 175.328 0.030 0.000 1.108 340 H CA -0.792 55.264 56.048 0.014 0.000 1.201 340 H CB 1.753 31.516 29.762 0.001 0.000 1.681 340 H HN 0.053 nan 8.280 nan 0.000 0.534 341 R N 2.734 123.330 120.500 0.161 0.000 2.483 341 R HA 0.497 4.834 4.340 -0.004 0.000 0.303 341 R C -1.846 174.598 176.300 0.239 0.000 0.987 341 R CA -0.742 55.471 56.100 0.189 0.000 0.881 341 R CB 0.589 30.981 30.300 0.153 0.000 1.177 341 R HN 0.356 nan 8.270 nan 0.000 0.451 342 L N 5.503 126.800 121.223 0.123 0.000 2.354 342 L HA 0.643 4.980 4.340 -0.004 0.000 0.264 342 L C -2.237 174.286 176.870 -0.578 0.000 1.008 342 L CA -2.399 52.391 54.840 -0.083 0.000 0.819 342 L CB 1.912 43.909 42.059 -0.103 0.000 1.339 342 L HN 0.566 nan 8.230 nan 0.000 0.420 343 P HA 0.051 nan 4.420 nan 0.000 0.271 343 P C 0.835 177.865 177.300 -0.451 0.000 1.218 343 P CA -0.438 62.132 63.100 -0.883 0.000 0.780 343 P CB 0.867 32.317 31.700 -0.417 0.000 0.901 344 L N 3.758 124.780 121.223 -0.335 0.000 2.051 344 L HA -0.209 4.129 4.340 -0.004 0.000 0.214 344 L C 2.010 178.837 176.870 -0.071 0.000 1.076 344 L CA 2.068 56.818 54.840 -0.150 0.000 0.758 344 L CB -1.169 40.897 42.059 0.011 0.000 0.890 344 L HN 0.307 nan 8.230 nan 0.000 0.433 345 K N -0.456 119.922 120.400 -0.037 0.000 2.442 345 K HA -0.082 4.235 4.320 -0.004 0.000 0.198 345 K C 0.845 177.414 176.600 -0.052 0.000 1.044 345 K CA 0.761 57.043 56.287 -0.008 0.000 0.948 345 K CB -0.062 32.399 32.500 -0.064 0.000 0.762 345 K HN 0.384 nan 8.250 nan 0.000 0.472 346 E N 0.203 120.340 120.200 -0.106 0.000 2.335 346 E HA 0.077 4.424 4.350 -0.004 0.000 0.191 346 E C 1.037 177.557 176.600 -0.134 0.000 1.077 346 E CA -0.058 56.277 56.400 -0.108 0.000 1.010 346 E CB 0.544 30.174 29.700 -0.117 0.000 1.141 346 E HN 0.235 nan 8.360 nan 0.000 0.452 347 A N 1.338 124.078 122.820 -0.134 0.000 1.978 347 A HA -0.216 4.101 4.320 -0.004 0.000 0.220 347 A C 1.931 179.426 177.584 -0.149 0.000 1.170 347 A CA 1.157 53.071 52.037 -0.205 0.000 0.636 347 A CB -0.181 18.705 19.000 -0.190 0.000 0.810 347 A HN 0.216 nan 8.150 nan 0.000 0.448 348 N N -0.141 118.503 118.700 -0.094 0.000 2.080 348 N HA -0.169 4.568 4.740 -0.004 0.000 0.189 348 N C 1.791 177.212 175.510 -0.149 0.000 1.036 348 N CA 1.589 54.566 53.050 -0.122 0.000 0.846 348 N CB -0.374 38.075 38.487 -0.063 0.000 1.015 348 N HN 0.636 nan 8.380 nan 0.000 0.423 349 K N 1.197 121.527 120.400 -0.117 0.000 2.089 349 K HA -0.145 4.173 4.320 -0.004 0.000 0.210 349 K C 1.974 178.485 176.600 -0.149 0.000 1.048 349 K CA 1.532 57.748 56.287 -0.120 0.000 0.926 349 K CB -0.092 32.348 32.500 -0.099 0.000 0.714 349 K HN 0.122 nan 8.250 nan 0.000 0.448 350 A N 0.934 123.659 122.820 -0.159 0.000 1.933 350 A HA -0.120 4.198 4.320 -0.004 0.000 0.218 350 A C 2.091 179.585 177.584 -0.151 0.000 1.175 350 A CA 1.307 53.244 52.037 -0.167 0.000 0.628 350 A CB -0.488 18.400 19.000 -0.186 0.000 0.814 350 A HN 0.327 nan 8.150 nan 0.000 0.444 351 L N -0.769 120.358 121.223 -0.160 0.000 2.056 351 L HA -0.178 4.160 4.340 -0.004 0.000 0.207 351 L C 2.602 179.375 176.870 -0.163 0.000 1.078 351 L CA 1.453 56.198 54.840 -0.157 0.000 0.749 351 L CB -0.542 41.365 42.059 -0.254 0.000 0.901 351 L HN 0.459 nan 8.230 nan 0.000 0.433 352 E N 0.237 120.333 120.200 -0.173 0.000 2.058 352 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 352 E C 2.331 178.859 176.600 -0.121 0.000 0.997 352 E CA 1.259 57.577 56.400 -0.137 0.000 0.801 352 E CB -0.242 29.385 29.700 -0.120 0.000 0.746 352 E HN 0.435 nan 8.360 nan 0.000 0.450 353 L N 0.299 121.431 121.223 -0.152 0.000 2.042 353 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 353 L C 2.625 179.418 176.870 -0.128 0.000 1.076 353 L CA 0.841 55.569 54.840 -0.186 0.000 0.749 353 L CB -0.326 41.535 42.059 -0.330 0.000 0.893 353 L HN 0.251 nan 8.230 nan 0.000 0.432 354 M N -0.814 118.725 119.600 -0.101 0.000 2.123 354 M HA -0.189 4.288 4.480 -0.004 0.000 0.263 354 M C 2.196 178.471 176.300 -0.042 0.000 1.069 354 M CA 1.522 56.792 55.300 -0.050 0.000 1.133 354 M CB -0.971 31.612 32.600 -0.028 0.000 1.356 354 M HN 0.270 nan 8.290 nan 0.000 0.415 355 E N 0.581 120.744 120.200 -0.062 0.000 2.058 355 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 355 E C 1.836 178.411 176.600 -0.043 0.000 0.997 355 E CA 2.060 58.423 56.400 -0.061 0.000 0.801 355 E CB 0.065 29.720 29.700 -0.075 0.000 0.746 355 E HN 0.498 nan 8.360 nan 0.000 0.450 356 S N -0.258 115.415 115.700 -0.046 0.000 2.555 356 S HA -0.067 4.401 4.470 -0.004 0.000 0.230 356 S C 0.905 175.495 174.600 -0.017 0.000 0.978 356 S CA 0.761 58.943 58.200 -0.031 0.000 0.934 356 S CB -0.228 62.950 63.200 -0.038 0.000 0.766 356 S HN 0.377 nan 8.310 nan 0.000 0.533 357 R N -0.060 120.432 120.500 -0.014 0.000 3.989 357 R HA -0.230 4.107 4.340 -0.004 0.000 0.377 357 R C 1.065 177.373 176.300 0.013 0.000 1.158 357 R CA 1.160 57.264 56.100 0.006 0.000 1.035 357 R CB -2.240 28.069 30.300 0.016 0.000 1.557 357 R HN 0.758 nan 8.270 nan 0.000 0.551 358 E N 1.037 121.233 120.200 -0.007 0.000 2.110 358 E HA -0.041 4.307 4.350 -0.004 0.000 0.193 358 E C 0.513 177.157 176.600 0.074 0.000 0.988 358 E CA 1.245 57.653 56.400 0.014 0.000 0.804 358 E CB 0.148 29.830 29.700 -0.030 0.000 0.745 358 E HN 0.473 nan 8.360 nan 0.000 0.458 359 A N 0.348 123.170 122.820 0.004 0.000 2.306 359 A HA 0.334 4.651 4.320 -0.004 0.000 0.314 359 A C 0.425 178.066 177.584 0.095 0.000 1.164 359 A CA -0.541 51.558 52.037 0.104 0.000 0.822 359 A CB 1.189 20.158 19.000 -0.051 0.000 1.130 359 A HN 0.319 nan 8.150 nan 0.000 0.496 360 L N 0.707 122.006 121.223 0.125 0.000 2.084 360 L HA 0.351 4.689 4.340 -0.004 0.000 0.202 360 L C 0.557 177.481 176.870 0.090 0.000 1.074 360 L CA 1.920 56.812 54.840 0.087 0.000 0.757 360 L CB -0.299 41.803 42.059 0.072 0.000 0.918 360 L HN 0.708 nan 8.230 nan 0.000 0.444 361 K N -0.937 119.528 120.400 0.109 0.000 2.525 361 K HA 0.583 4.901 4.320 -0.004 0.000 0.254 361 K C -1.872 174.795 176.600 0.111 0.000 0.934 361 K CA -0.515 55.830 56.287 0.096 0.000 0.802 361 K CB 1.914 34.472 32.500 0.096 0.000 1.295 361 K HN -0.181 nan 8.250 nan 0.000 0.433 362 V N 5.030 124.989 119.914 0.074 0.000 2.555 362 V HA 0.598 4.715 4.120 -0.004 0.000 0.302 362 V C -0.292 175.823 176.094 0.035 0.000 1.038 362 V CA -0.795 61.545 62.300 0.067 0.000 0.887 362 V CB 1.569 33.393 31.823 0.002 0.000 0.991 362 V HN 0.746 nan 8.190 nan 0.000 0.434 363 I N 4.416 125.016 120.570 0.050 0.000 2.433 363 I HA 0.476 4.644 4.170 -0.004 0.000 0.292 363 I C -0.635 175.504 176.117 0.036 0.000 1.001 363 I CA -0.320 61.004 61.300 0.040 0.000 1.119 363 I CB 1.825 39.862 38.000 0.062 0.000 1.289 363 I HN 0.424 nan 8.210 nan 0.000 0.438 364 L N 6.846 128.051 121.223 -0.030 0.000 2.343 364 L HA 0.488 4.825 4.340 -0.004 0.000 0.275 364 L C -1.205 175.674 176.870 0.014 0.000 1.056 364 L CA -0.836 53.938 54.840 -0.109 0.000 0.804 364 L CB 1.062 42.977 42.059 -0.240 0.000 1.203 364 L HN 0.480 nan 8.230 nan 0.000 0.440 365 Y N 0.826 121.112 120.300 -0.024 0.000 2.406 365 Y HA 0.690 5.237 4.550 -0.004 0.000 0.340 365 Y C -2.885 173.026 175.900 0.018 0.000 0.975 365 Y CA -3.530 54.566 58.100 -0.008 0.000 1.056 365 Y CB 0.666 39.122 38.460 -0.006 0.000 1.210 365 Y HN 0.313 nan 8.280 nan 0.000 0.448 366 P HA 0.108 nan 4.420 nan 0.000 0.271 366 P C -0.304 177.130 177.300 0.223 0.000 1.218 366 P CA -0.002 63.167 63.100 0.115 0.000 0.780 366 P CB 0.959 32.662 31.700 0.005 0.000 0.901 367 E N 0.000 120.350 120.200 0.249 0.000 2.725 367 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 367 E CA 0.000 56.531 56.400 0.219 0.000 0.976 367 E CB 0.000 29.779 29.700 0.133 0.000 0.812 367 E HN 0.000 nan 8.360 nan 0.000 0.440