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 3i4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEXX XPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQGRFX DATA SEQUENCE XXXIVEDLGV KLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPLQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLENFKAI GRQVLIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.730 32.600 0.216 0.000 1.302 2 R N 0.959 121.488 120.500 0.047 0.000 2.560 2 R HA 0.897 5.237 4.340 -0.000 0.000 0.270 2 R C -0.692 175.626 176.300 0.030 0.000 1.074 2 R CA -0.176 55.940 56.100 0.026 0.000 1.140 2 R CB 1.631 31.936 30.300 0.008 0.000 1.073 2 R HN 0.839 nan 8.270 nan 0.000 0.527 3 A N 1.296 124.133 122.820 0.028 0.000 2.547 3 A HA 0.321 4.641 4.320 -0.000 0.000 0.298 3 A C -1.235 176.378 177.584 0.048 0.000 1.062 3 A CA -0.714 51.349 52.037 0.043 0.000 0.748 3 A CB 1.325 20.348 19.000 0.038 0.000 1.288 3 A HN 0.383 nan 8.150 nan 0.000 0.396 4 V N 3.548 123.516 119.914 0.089 0.000 2.406 4 V HA 0.551 4.671 4.120 -0.000 0.000 0.272 4 V C 0.353 176.508 176.094 0.102 0.000 1.043 4 V CA -0.082 62.281 62.300 0.106 0.000 0.915 4 V CB 0.775 32.692 31.823 0.157 0.000 0.988 4 V HN 0.914 nan 8.190 nan 0.000 0.466 5 R N 3.809 124.333 120.500 0.040 0.000 2.888 5 R HA 0.657 4.997 4.340 -0.000 0.000 0.266 5 R C -1.370 174.915 176.300 -0.025 0.000 1.020 5 R CA -1.182 54.911 56.100 -0.011 0.000 0.963 5 R CB 1.948 32.233 30.300 -0.026 0.000 1.197 5 R HN 0.479 nan 8.270 nan 0.000 0.481 6 L N 2.484 123.671 121.223 -0.061 0.000 2.261 6 L HA 0.152 4.492 4.340 -0.000 0.000 0.289 6 L C 0.557 177.396 176.870 -0.052 0.000 1.059 6 L CA 0.079 54.882 54.840 -0.061 0.000 0.816 6 L CB 1.445 43.448 42.059 -0.094 0.000 1.191 6 L HN 0.728 nan 8.230 nan 0.000 0.431 7 V N 1.205 121.098 119.914 -0.036 0.000 3.263 7 V HA 0.396 4.516 4.120 -0.000 0.000 0.248 7 V C 0.646 176.722 176.094 -0.030 0.000 1.145 7 V CA 0.432 62.713 62.300 -0.032 0.000 1.107 7 V CB -0.236 31.574 31.823 -0.022 0.000 0.797 7 V HN 0.801 nan 8.190 nan 0.000 0.467 13 L N 0.776 122.008 121.223 0.015 0.000 2.461 13 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 13 L C 0.865 177.747 176.870 0.019 0.000 1.197 13 L CA 0.011 54.865 54.840 0.022 0.000 0.836 13 L CB 0.684 42.780 42.059 0.062 0.000 1.105 13 L HN 0.507 nan 8.230 nan 0.000 0.477 14 S N 2.703 118.411 115.700 0.014 0.000 2.473 14 S HA 0.426 4.896 4.470 -0.000 0.000 0.307 14 S C -0.678 173.930 174.600 0.014 0.000 1.094 14 S CA -0.825 57.381 58.200 0.010 0.000 1.070 14 S CB 1.329 64.530 63.200 0.001 0.000 1.019 14 S HN 0.430 nan 8.310 nan 0.000 0.480 15 L N 5.739 126.969 121.223 0.012 0.000 2.433 15 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 15 L C 0.031 176.906 176.870 0.008 0.000 1.120 15 L CA 0.727 55.574 54.840 0.012 0.000 0.879 15 L CB -0.098 41.964 42.059 0.005 0.000 1.232 15 L HN 0.756 nan 8.230 nan 0.000 0.454 16 Q N 2.457 122.262 119.800 0.009 0.000 2.194 16 Q HA 0.407 4.747 4.340 -0.000 0.000 0.245 16 Q C -0.716 175.289 176.000 0.009 0.000 0.993 16 Q CA -0.692 55.114 55.803 0.005 0.000 0.930 16 Q CB 1.604 30.341 28.738 -0.000 0.000 1.238 16 Q HN 0.520 nan 8.270 nan 0.000 0.486 17 E N 1.776 121.980 120.200 0.007 0.000 2.683 17 E HA 0.247 4.597 4.350 -0.000 0.000 0.224 17 E C -1.175 175.431 176.600 0.010 0.000 1.046 17 E CA -0.269 56.138 56.400 0.012 0.000 0.811 17 E CB -0.101 29.605 29.700 0.010 0.000 1.296 17 E HN 0.514 nan 8.360 nan 0.000 0.421 18 I N -0.599 119.978 120.570 0.012 0.000 3.062 18 I HA 0.848 5.018 4.170 -0.000 0.000 0.318 18 I C 0.788 176.913 176.117 0.013 0.000 1.026 18 I CA -1.207 60.097 61.300 0.006 0.000 1.096 18 I CB 1.352 39.350 38.000 -0.003 0.000 1.348 18 I HN 0.344 nan 8.210 nan 0.000 0.543 19 G N 1.500 110.301 108.800 0.001 0.000 2.572 19 G HA2 0.450 4.410 3.960 -0.000 0.000 0.261 19 G HA3 0.450 4.410 3.960 -0.000 0.000 0.261 19 G C -0.510 174.389 174.900 -0.001 0.000 1.197 19 G CA -0.575 44.523 45.100 -0.002 0.000 0.870 19 G HN 0.512 nan 8.290 nan 0.000 0.548 20 V N 2.918 122.819 119.914 -0.021 0.000 2.389 20 V HA 0.167 4.287 4.120 -0.000 0.000 0.264 20 V C -1.513 174.543 176.094 -0.064 0.000 1.049 20 V CA -1.050 61.218 62.300 -0.053 0.000 0.932 20 V CB 0.684 32.401 31.823 -0.177 0.000 1.011 20 V HN 0.589 nan 8.190 nan 0.000 0.475 21 P HA 0.112 nan 4.420 nan 0.000 0.267 21 P C -0.455 176.823 177.300 -0.037 0.000 1.201 21 P CA -0.169 62.917 63.100 -0.024 0.000 0.775 21 P CB 0.505 32.205 31.700 0.000 0.000 0.854 22 K N 3.279 123.666 120.400 -0.022 0.000 2.293 22 K HA 0.307 4.627 4.320 -0.000 0.000 0.267 22 K C -2.358 174.242 176.600 -0.001 0.000 1.010 22 K CA -2.169 54.103 56.287 -0.025 0.000 0.875 22 K CB 0.832 33.318 32.500 -0.024 0.000 1.106 22 K HN 0.318 nan 8.250 nan 0.000 0.450 23 P HA 0.013 nan 4.420 nan 0.000 0.267 23 P C -1.550 175.759 177.300 0.015 0.000 1.209 23 P CA 0.082 63.194 63.100 0.020 0.000 0.763 23 P CB 0.505 32.216 31.700 0.018 0.000 0.816 24 K N 1.820 122.235 120.400 0.025 0.000 2.422 24 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 24 K C 0.500 177.113 176.600 0.021 0.000 0.933 24 K CA -0.546 55.753 56.287 0.019 0.000 0.798 24 K CB 1.667 34.181 32.500 0.023 0.000 1.238 24 K HN 0.550 nan 8.250 nan 0.000 0.428 25 G N 2.889 111.697 108.800 0.013 0.000 2.565 25 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.295 25 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.295 25 G C -1.546 173.358 174.900 0.006 0.000 1.165 25 G CA 0.185 45.294 45.100 0.014 0.000 0.977 25 G HN 0.592 nan 8.290 nan 0.000 0.546 26 P HA 0.106 nan 4.420 nan 0.000 0.249 26 P C 0.593 177.908 177.300 0.026 0.000 1.229 26 P CA 0.506 63.595 63.100 -0.019 0.000 0.788 26 P CB 0.071 31.532 31.700 -0.399 0.000 1.072 27 Q N 0.063 119.879 119.800 0.027 0.000 2.474 27 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 27 Q C -0.328 175.706 176.000 0.056 0.000 1.048 27 Q CA 0.210 56.048 55.803 0.057 0.000 0.922 27 Q CB 0.893 29.669 28.738 0.064 0.000 1.288 27 Q HN -0.070 nan 8.270 nan 0.000 0.484 28 V N 2.309 122.264 119.914 0.069 0.000 2.686 28 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 28 V C -1.129 175.007 176.094 0.070 0.000 1.065 28 V CA -0.835 61.496 62.300 0.053 0.000 0.894 28 V CB 1.837 33.680 31.823 0.033 0.000 1.004 28 V HN 0.530 nan 8.190 nan 0.000 0.424 29 L N 6.307 127.567 121.223 0.063 0.000 2.264 29 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 29 L C -0.609 176.335 176.870 0.124 0.000 1.044 29 L CA 0.381 55.272 54.840 0.084 0.000 0.807 29 L CB 0.770 42.849 42.059 0.035 0.000 1.192 29 L HN 0.538 nan 8.230 nan 0.000 0.425 30 I N 4.685 125.354 120.570 0.165 0.000 2.474 30 I HA 0.356 4.526 4.170 -0.000 0.000 0.294 30 I C -0.193 176.060 176.117 0.227 0.000 1.005 30 I CA -0.841 60.560 61.300 0.167 0.000 1.113 30 I CB 1.749 39.820 38.000 0.117 0.000 1.289 30 I HN 0.557 nan 8.210 nan 0.000 0.436 31 K N 6.125 126.635 120.400 0.184 0.000 2.273 31 K HA 0.337 4.657 4.320 -0.000 0.000 0.287 31 K C -0.829 175.730 176.600 -0.070 0.000 1.089 31 K CA -0.488 55.791 56.287 -0.014 0.000 0.909 31 K CB 0.715 33.236 32.500 0.035 0.000 1.123 31 K HN 0.407 nan 8.250 nan 0.000 0.473 32 V N 4.909 124.751 119.914 -0.119 0.000 2.509 32 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 32 V C 0.966 177.016 176.094 -0.072 0.000 1.014 32 V CA 0.743 63.006 62.300 -0.063 0.000 1.127 32 V CB 0.724 32.514 31.823 -0.054 0.000 0.925 32 V HN 0.921 nan 8.190 nan 0.000 0.480 33 E N 2.785 122.968 120.200 -0.029 0.000 2.465 33 E HA 0.462 4.812 4.350 -0.000 0.000 0.209 33 E C 0.374 176.961 176.600 -0.022 0.000 0.951 33 E CA 0.461 56.845 56.400 -0.027 0.000 0.997 33 E CB 1.122 30.820 29.700 -0.004 0.000 1.025 33 E HN 0.813 nan 8.360 nan 0.000 0.500 34 A N 0.908 123.721 122.820 -0.012 0.000 2.491 34 A HA 0.698 5.018 4.320 -0.000 0.000 0.293 34 A C -1.455 176.125 177.584 -0.008 0.000 1.047 34 A CA -0.413 51.616 52.037 -0.014 0.000 0.735 34 A CB 1.548 20.549 19.000 0.003 0.000 1.281 34 A HN 0.042 nan 8.150 nan 0.000 0.398 35 A N 1.985 124.787 122.820 -0.030 0.000 2.545 35 A HA 0.703 5.023 4.320 -0.000 0.000 0.300 35 A C 0.490 178.052 177.584 -0.037 0.000 1.252 35 A CA 0.147 52.177 52.037 -0.012 0.000 0.753 35 A CB 0.206 19.200 19.000 -0.010 0.000 1.144 35 A HN 2.031 nan 8.150 nan 0.000 0.457 36 G N 0.482 109.266 108.800 -0.027 0.000 2.544 36 G HA2 0.477 4.437 3.960 -0.000 0.000 0.242 36 G HA3 0.477 4.437 3.960 -0.000 0.000 0.242 36 G C -0.398 174.485 174.900 -0.029 0.000 1.247 36 G CA -0.022 45.055 45.100 -0.038 0.000 0.840 36 G HN 0.898 nan 8.290 nan 0.000 0.578 37 V N 1.187 121.097 119.914 -0.007 0.000 2.588 37 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 37 V C 0.347 176.475 176.094 0.057 0.000 1.042 37 V CA -0.717 61.615 62.300 0.054 0.000 0.877 37 V CB 0.924 32.766 31.823 0.032 0.000 0.996 37 V HN 1.263 nan 8.190 nan 0.000 0.425 38 C N 2.108 121.475 119.300 0.111 0.000 3.213 38 C HA 0.620 5.080 4.460 -0.000 0.000 0.319 38 C C 1.669 176.722 174.990 0.105 0.000 1.386 38 C CA -0.503 58.588 59.018 0.122 0.000 1.494 38 C CB 1.271 29.120 27.740 0.182 0.000 1.905 38 C HN 0.951 nan 8.230 nan 0.000 0.456 39 H N 1.124 120.168 119.070 -0.044 0.000 2.460 39 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 39 H C 1.965 177.173 175.328 -0.200 0.000 1.103 39 H CA 2.502 58.447 56.048 -0.172 0.000 1.292 39 H CB 0.070 29.709 29.762 -0.205 0.000 1.376 39 H HN 0.705 nan 8.280 nan 0.000 0.531 40 S N -0.275 115.414 115.700 -0.018 0.000 2.419 40 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 40 S C 1.442 176.073 174.600 0.051 0.000 1.016 40 S CA 1.190 59.425 58.200 0.058 0.000 0.974 40 S CB -0.057 63.211 63.200 0.114 0.000 0.786 40 S HN 0.573 nan 8.310 nan 0.000 0.492 41 D N 0.839 121.254 120.400 0.026 0.000 2.312 41 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 41 D C 1.838 178.083 176.300 -0.092 0.000 0.964 41 D CA 0.460 54.461 54.000 0.001 0.000 0.877 41 D CB -0.054 40.794 40.800 0.081 0.000 0.924 41 D HN 0.244 nan 8.370 nan 0.000 0.515 42 V N 1.226 120.986 119.914 -0.257 0.000 2.379 42 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 42 V C 2.224 178.175 176.094 -0.239 0.000 1.044 42 V CA 1.297 63.404 62.300 -0.321 0.000 1.036 42 V CB -0.456 31.004 31.823 -0.605 0.000 0.664 42 V HN 0.248 nan 8.190 nan 0.000 0.453 43 H N -1.097 117.873 119.070 -0.167 0.000 2.353 43 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 43 H C 2.371 177.730 175.328 0.051 0.000 1.090 43 H CA 1.490 57.526 56.048 -0.019 0.000 1.327 43 H CB -0.302 29.492 29.762 0.055 0.000 1.383 43 H HN 0.247 nan 8.280 nan 0.000 0.508 44 M N 0.355 120.030 119.600 0.125 0.000 2.065 44 M HA -0.162 4.317 4.480 -0.000 0.000 0.259 44 M C 2.409 178.673 176.300 -0.059 0.000 1.069 44 M CA 1.268 56.533 55.300 -0.058 0.000 1.110 44 M CB -0.812 31.689 32.600 -0.164 0.000 1.328 44 M HN 0.159 nan 8.290 nan 0.000 0.405 45 R N 0.071 120.542 120.500 -0.049 0.000 2.152 45 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 45 R C 1.878 178.167 176.300 -0.018 0.000 1.117 45 R CA 1.308 57.385 56.100 -0.040 0.000 0.981 45 R CB 0.047 30.328 30.300 -0.032 0.000 0.870 45 R HN 0.536 nan 8.270 nan 0.000 0.451 46 Q N -1.585 118.218 119.800 0.005 0.000 2.424 46 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 46 Q C 1.131 177.144 176.000 0.023 0.000 0.933 46 Q CA 0.575 56.393 55.803 0.025 0.000 0.929 46 Q CB 0.855 29.628 28.738 0.058 0.000 1.037 46 Q HN 0.613 nan 8.270 nan 0.000 0.511 47 G N 1.505 110.311 108.800 0.009 0.000 2.383 47 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.229 47 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.229 47 G C 0.455 175.364 174.900 0.016 0.000 1.089 47 G CA 0.366 45.461 45.100 -0.009 0.000 0.640 47 G HN 0.379 nan 8.290 nan 0.000 0.510 48 R N -0.007 120.529 120.500 0.060 0.000 2.697 48 R HA 0.888 5.228 4.340 -0.000 0.000 0.262 48 R C -0.116 176.306 176.300 0.203 0.000 1.255 48 R CA -0.436 55.714 56.100 0.083 0.000 1.136 48 R CB -0.149 30.181 30.300 0.051 0.000 1.169 48 R HN 0.781 nan 8.270 nan 0.000 0.594 55 V N 2.802 122.682 119.914 -0.057 0.000 2.453 55 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 55 V C 2.631 178.712 176.094 -0.022 0.000 1.048 55 V CA 2.363 64.638 62.300 -0.040 0.000 1.049 55 V CB -0.673 31.130 31.823 -0.034 0.000 0.672 55 V HN 0.411 nan 8.190 nan 0.000 0.457 56 E N 0.283 120.473 120.200 -0.016 0.000 2.107 56 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 56 E C 1.538 178.139 176.600 0.001 0.000 0.982 56 E CA 1.363 57.760 56.400 -0.005 0.000 0.809 56 E CB -0.185 29.514 29.700 -0.002 0.000 0.756 56 E HN 0.658 nan 8.360 nan 0.000 0.459 57 D N 0.059 120.460 120.400 0.001 0.000 2.615 57 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 57 D C 1.990 178.299 176.300 0.016 0.000 0.999 57 D CA 0.073 54.081 54.000 0.014 0.000 0.938 57 D CB 0.153 40.969 40.800 0.027 0.000 1.121 57 D HN 0.078 nan 8.370 nan 0.000 0.487 58 L N 0.959 122.181 121.223 -0.002 0.000 2.650 58 L HA 0.177 4.517 4.340 -0.000 0.000 0.235 58 L C 1.204 178.073 176.870 -0.002 0.000 1.149 58 L CA 0.313 55.153 54.840 -0.001 0.000 0.887 58 L CB -0.481 41.533 42.059 -0.075 0.000 1.021 58 L HN 0.114 nan 8.230 nan 0.000 0.441 59 G N 0.629 109.427 108.800 -0.003 0.000 2.225 59 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 59 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 59 G C 0.266 175.161 174.900 -0.007 0.000 1.024 59 G CA 0.180 45.282 45.100 0.003 0.000 0.784 59 G HN 0.167 nan 8.290 nan 0.000 0.507 60 V N 0.194 120.085 119.914 -0.039 0.000 2.572 60 V HA 0.323 4.442 4.120 -0.000 0.000 0.291 60 V C 0.746 176.812 176.094 -0.047 0.000 1.039 60 V CA 0.439 62.703 62.300 -0.060 0.000 1.055 60 V CB 1.339 33.095 31.823 -0.111 0.000 0.969 60 V HN 0.331 nan 8.190 nan 0.000 0.482 61 K N 5.225 125.598 120.400 -0.045 0.000 2.575 61 K HA 0.419 4.739 4.320 -0.000 0.000 0.236 61 K C -1.263 175.304 176.600 -0.054 0.000 0.976 61 K CA -0.832 55.431 56.287 -0.041 0.000 0.985 61 K CB 1.456 33.940 32.500 -0.027 0.000 1.198 61 K HN 0.360 nan 8.250 nan 0.000 0.464 62 L N 4.378 125.568 121.223 -0.054 0.000 2.485 62 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 62 L C -1.385 175.456 176.870 -0.050 0.000 1.207 62 L CA -0.700 54.106 54.840 -0.057 0.000 0.855 62 L CB -0.680 41.349 42.059 -0.050 0.000 1.114 62 L HN 0.477 nan 8.230 nan 0.000 0.485 63 P HA 0.430 nan 4.420 nan 0.000 0.279 63 P C -1.297 175.954 177.300 -0.082 0.000 1.252 63 P CA -0.431 62.632 63.100 -0.061 0.000 0.811 63 P CB 2.168 33.839 31.700 -0.049 0.000 1.035 64 V N 0.395 120.253 119.914 -0.093 0.000 2.851 64 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 64 V C -0.656 175.366 176.094 -0.120 0.000 1.129 64 V CA -0.412 61.818 62.300 -0.118 0.000 0.932 64 V CB 2.316 34.062 31.823 -0.129 0.000 1.024 64 V HN 0.657 nan 8.190 nan 0.000 0.426 65 T N 7.639 122.122 114.554 -0.117 0.000 2.779 65 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 65 T C 0.017 174.607 174.700 -0.184 0.000 0.938 65 T CA 0.049 62.088 62.100 -0.102 0.000 1.119 65 T CB 0.594 69.432 68.868 -0.050 0.000 0.891 65 T HN 0.439 nan 8.240 nan 0.000 0.526 66 L N 2.079 123.097 121.223 -0.341 0.000 2.505 66 L HA 0.627 4.967 4.340 -0.000 0.000 0.226 66 L C 1.211 177.641 176.870 -0.733 0.000 1.211 66 L CA 0.504 54.974 54.840 -0.615 0.000 0.828 66 L CB -0.023 41.489 42.059 -0.912 0.000 1.331 66 L HN 0.964 nan 8.230 nan 0.000 0.513 67 G N -0.384 108.006 108.800 -0.684 0.000 2.662 67 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.558 67 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.558 67 G C -0.030 174.839 174.900 -0.052 0.000 1.081 67 G CA -0.010 44.964 45.100 -0.211 0.000 1.261 67 G HN 1.016 nan 8.290 nan 0.000 0.559 68 H N -0.197 118.865 119.070 -0.013 0.000 2.549 68 H HA 0.275 4.831 4.556 -0.000 0.000 0.279 68 H C 0.065 175.454 175.328 0.101 0.000 1.018 68 H CA 0.399 56.481 56.048 0.056 0.000 1.175 68 H CB 0.974 30.771 29.762 0.058 0.000 1.485 68 H HN 0.554 nan 8.280 nan 0.000 0.543 69 E N 2.029 122.091 120.200 -0.229 0.000 2.256 69 E HA 0.390 4.740 4.350 -0.000 0.000 0.243 69 E C -0.699 175.896 176.600 -0.009 0.000 0.925 69 E CA -0.340 56.003 56.400 -0.096 0.000 0.748 69 E CB 1.433 31.039 29.700 -0.158 0.000 1.206 69 E HN 0.326 nan 8.360 nan 0.000 0.428 70 I N 1.952 122.543 120.570 0.035 0.000 2.377 70 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 70 I C -0.127 176.038 176.117 0.081 0.000 0.987 70 I CA -0.731 60.604 61.300 0.058 0.000 1.185 70 I CB 1.719 39.762 38.000 0.070 0.000 1.341 70 I HN 0.374 nan 8.210 nan 0.000 0.455 71 A N 4.180 127.043 122.820 0.073 0.000 2.517 71 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 71 A C -0.498 177.124 177.584 0.064 0.000 1.050 71 A CA -0.180 51.909 52.037 0.087 0.000 0.694 71 A CB 1.740 20.791 19.000 0.084 0.000 1.277 71 A HN 0.959 nan 8.150 nan 0.000 0.400 72 G N 0.414 109.259 108.800 0.075 0.000 2.341 72 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 72 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 72 G C -1.526 173.417 174.900 0.071 0.000 1.274 72 G CA -0.638 44.495 45.100 0.056 0.000 0.853 72 G HN 0.725 nan 8.290 nan 0.000 0.493 73 K N 0.193 120.632 120.400 0.064 0.000 2.159 73 K HA 0.590 4.910 4.320 -0.000 0.000 0.266 73 K C 0.077 176.734 176.600 0.094 0.000 0.975 73 K CA -0.693 55.639 56.287 0.076 0.000 0.865 73 K CB 1.098 33.636 32.500 0.063 0.000 1.087 73 K HN 0.352 nan 8.250 nan 0.000 0.446 74 I N 4.076 124.703 120.570 0.096 0.000 2.581 74 I HA -0.086 4.084 4.170 -0.000 0.000 0.285 74 I C 1.193 177.369 176.117 0.097 0.000 1.129 74 I CA 0.241 61.599 61.300 0.096 0.000 1.397 74 I CB 0.891 38.947 38.000 0.094 0.000 1.399 74 I HN 0.790 nan 8.210 nan 0.000 0.537 75 E N 5.602 125.871 120.200 0.115 0.000 2.075 75 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 75 E C 0.178 176.808 176.600 0.050 0.000 0.969 75 E CA 1.011 57.478 56.400 0.111 0.000 0.815 75 E CB 0.445 30.248 29.700 0.172 0.000 0.776 75 E HN 0.644 nan 8.360 nan 0.000 0.457 76 E N -0.590 119.632 120.200 0.037 0.000 2.375 76 E HA 0.399 4.749 4.350 -0.000 0.000 0.280 76 E C -1.526 175.083 176.600 0.016 0.000 0.972 76 E CA -0.712 55.695 56.400 0.013 0.000 0.782 76 E CB 1.895 31.586 29.700 -0.015 0.000 1.229 76 E HN 0.015 nan 8.360 nan 0.000 0.439 77 V N 0.203 120.120 119.914 0.005 0.000 2.919 77 V HA 0.910 5.030 4.120 -0.000 0.000 0.316 77 V C 0.432 176.517 176.094 -0.016 0.000 1.077 77 V CA -0.199 62.098 62.300 -0.005 0.000 0.977 77 V CB 1.451 33.265 31.823 -0.015 0.000 1.039 77 V HN 0.689 nan 8.190 nan 0.000 0.441 78 G N 1.303 110.090 108.800 -0.021 0.000 2.606 78 G HA2 0.282 4.242 3.960 -0.000 0.000 0.252 78 G HA3 0.282 4.242 3.960 -0.000 0.000 0.252 78 G C 0.492 175.367 174.900 -0.040 0.000 1.206 78 G CA 0.330 45.418 45.100 -0.020 0.000 0.861 78 G HN 1.016 nan 8.290 nan 0.000 0.561 79 D N -0.566 119.817 120.400 -0.028 0.000 2.310 79 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 79 D C 1.294 177.568 176.300 -0.043 0.000 0.965 79 D CA 0.892 54.873 54.000 -0.031 0.000 0.879 79 D CB 0.204 40.994 40.800 -0.016 0.000 0.921 79 D HN 0.648 nan 8.370 nan 0.000 0.510 80 E N 0.265 120.439 120.200 -0.042 0.000 2.452 80 E HA 0.092 4.442 4.350 -0.000 0.000 0.197 80 E C 0.281 176.792 176.600 -0.148 0.000 1.022 80 E CA -0.213 56.166 56.400 -0.034 0.000 0.890 80 E CB 0.999 30.716 29.700 0.028 0.000 0.918 80 E HN 0.040 nan 8.360 nan 0.000 0.496 81 V N 2.076 121.834 119.914 -0.259 0.000 2.673 81 V HA -0.010 4.110 4.120 -0.000 0.000 0.303 81 V C 0.161 175.913 176.094 -0.570 0.000 1.046 81 V CA 0.333 62.234 62.300 -0.665 0.000 1.126 81 V CB 1.040 32.647 31.823 -0.360 0.000 0.934 81 V HN -0.099 nan 8.190 nan 0.000 0.487 82 V N 3.494 122.895 119.914 -0.855 0.000 2.709 82 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 82 V C 0.761 176.745 176.094 -0.184 0.000 1.062 82 V CA 0.348 62.447 62.300 -0.335 0.000 0.901 82 V CB 1.319 33.049 31.823 -0.154 0.000 1.003 82 V HN 1.103 nan 8.190 nan 0.000 0.425 83 G N 3.236 111.939 108.800 -0.161 0.000 2.176 83 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 83 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 83 G C -0.424 174.138 174.900 -0.563 0.000 0.979 83 G CA 0.444 45.354 45.100 -0.317 0.000 0.641 83 G HN 0.702 nan 8.290 nan 0.000 0.530 84 Y N 0.209 120.451 120.300 -0.096 0.000 2.524 84 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 84 Y C 0.302 176.168 175.900 -0.056 0.000 1.005 84 Y CA -0.639 57.429 58.100 -0.053 0.000 1.025 84 Y CB 2.314 40.763 38.460 -0.018 0.000 1.275 84 Y HN 0.160 nan 8.280 nan 0.000 0.460 85 S N 0.950 116.721 115.700 0.118 0.000 2.599 85 S HA 0.411 4.881 4.470 -0.000 0.000 0.287 85 S C -1.038 173.604 174.600 0.070 0.000 1.105 85 S CA -1.298 56.938 58.200 0.060 0.000 0.899 85 S CB 1.902 65.115 63.200 0.022 0.000 1.100 85 S HN 0.566 nan 8.310 nan 0.000 0.482 86 K N 0.283 120.712 120.400 0.048 0.000 2.485 86 K HA 0.308 4.628 4.320 -0.000 0.000 0.277 86 K C 1.172 177.804 176.600 0.053 0.000 0.990 86 K CA 1.287 57.604 56.287 0.051 0.000 0.994 86 K CB -0.288 32.233 32.500 0.036 0.000 0.906 86 K HN 0.927 nan 8.250 nan 0.000 0.488 87 G N 2.812 111.649 108.800 0.062 0.000 2.258 87 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 87 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 87 G C -0.394 174.545 174.900 0.065 0.000 1.006 87 G CA 0.127 45.260 45.100 0.056 0.000 0.620 87 G HN 0.731 nan 8.290 nan 0.000 0.511 88 D N 0.596 121.045 120.400 0.082 0.000 2.443 88 D HA 0.409 5.049 4.640 -0.000 0.000 0.239 88 D C 0.353 176.716 176.300 0.106 0.000 1.136 88 D CA -0.017 54.044 54.000 0.100 0.000 0.879 88 D CB 1.458 42.352 40.800 0.156 0.000 1.195 88 D HN 0.269 nan 8.370 nan 0.000 0.443 89 L N 3.502 124.785 121.223 0.101 0.000 2.275 89 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 89 L C -0.490 176.462 176.870 0.137 0.000 1.046 89 L CA -0.381 54.520 54.840 0.101 0.000 0.805 89 L CB 1.151 43.259 42.059 0.082 0.000 1.193 89 L HN 0.231 nan 8.230 nan 0.000 0.426 90 V N 2.097 122.098 119.914 0.146 0.000 3.130 90 V HA 1.038 5.158 4.120 -0.000 0.000 0.310 90 V C -0.531 175.683 176.094 0.201 0.000 1.158 90 V CA -0.436 61.978 62.300 0.191 0.000 1.029 90 V CB 1.264 33.194 31.823 0.177 0.000 1.057 90 V HN 0.989 nan 8.190 nan 0.000 0.436 91 A N 1.281 124.274 122.820 0.288 0.000 2.354 91 A HA 0.989 5.309 4.320 -0.000 0.000 0.321 91 A C -0.812 177.008 177.584 0.394 0.000 1.125 91 A CA -0.799 51.431 52.037 0.323 0.000 0.799 91 A CB 1.970 21.205 19.000 0.391 0.000 1.293 91 A HN 1.582 nan 8.150 nan 0.000 0.452 92 V N 1.488 121.544 119.914 0.236 0.000 2.709 92 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 92 V C -0.526 175.376 176.094 -0.320 0.000 1.062 92 V CA -0.978 61.363 62.300 0.068 0.000 0.901 92 V CB 1.987 33.849 31.823 0.066 0.000 1.003 92 V HN 0.899 nan 8.190 nan 0.000 0.425 93 N N 6.216 124.600 118.700 -0.527 0.000 2.406 93 N HA 0.299 5.039 4.740 -0.000 0.000 0.251 93 N C -1.323 173.999 175.510 -0.313 0.000 1.069 93 N CA -2.092 50.549 53.050 -0.683 0.000 0.947 93 N CB 1.715 39.872 38.487 -0.550 0.000 1.111 93 N HN 0.356 nan 8.380 nan 0.000 0.497 94 P HA -0.038 nan 4.420 nan 0.000 0.229 94 P C 0.159 177.335 177.300 -0.205 0.000 1.160 94 P CA 0.211 63.267 63.100 -0.075 0.000 0.777 94 P CB 0.488 32.304 31.700 0.193 0.000 0.814 95 L N 1.569 122.545 121.223 -0.412 0.000 2.259 95 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 95 L C -0.398 176.170 176.870 -0.503 0.000 1.051 95 L CA -0.173 54.299 54.840 -0.614 0.000 0.824 95 L CB 0.191 41.800 42.059 -0.750 0.000 1.206 95 L HN -0.106 nan 8.230 nan 0.000 0.429 96 Q N 3.929 123.420 119.800 -0.514 0.000 2.327 96 Q HA 0.574 4.914 4.340 -0.000 0.000 0.270 96 Q C 0.189 176.040 176.000 -0.248 0.000 1.022 96 Q CA -0.689 54.785 55.803 -0.548 0.000 0.773 96 Q CB 1.736 29.878 28.738 -0.993 0.000 1.251 96 Q HN 0.805 nan 8.270 nan 0.000 0.457 97 G N 1.379 110.118 108.800 -0.101 0.000 2.527 97 G HA2 0.091 4.051 3.960 -0.000 0.000 0.248 97 G HA3 0.091 4.051 3.960 -0.000 0.000 0.248 97 G C 0.627 175.509 174.900 -0.031 0.000 1.231 97 G CA -0.350 44.718 45.100 -0.052 0.000 0.838 97 G HN 0.765 nan 8.290 nan 0.000 0.570 98 E N -0.056 120.129 120.200 -0.024 0.000 2.274 98 E HA 0.197 4.546 4.350 -0.000 0.000 0.194 98 E C 1.758 178.356 176.600 -0.004 0.000 0.996 98 E CA 1.020 57.412 56.400 -0.014 0.000 0.840 98 E CB -0.058 29.639 29.700 -0.005 0.000 0.772 98 E HN 1.200 nan 8.360 nan 0.000 0.491 99 G N 0.525 109.324 108.800 -0.002 0.000 2.308 99 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.221 99 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.221 99 G C 1.281 176.175 174.900 -0.010 0.000 1.032 99 G CA 0.293 45.388 45.100 -0.009 0.000 0.623 99 G HN 0.375 nan 8.290 nan 0.000 0.506 100 N N 0.563 119.264 118.700 0.002 0.000 2.333 100 N HA 0.073 4.813 4.740 -0.000 0.000 0.178 100 N C 1.797 177.315 175.510 0.012 0.000 1.018 100 N CA 1.405 54.458 53.050 0.004 0.000 0.882 100 N CB -0.302 38.192 38.487 0.011 0.000 0.984 100 N HN 1.111 nan 8.380 nan 0.000 0.434 101 C N -0.551 118.768 119.300 0.031 0.000 2.705 101 C HA 0.142 4.602 4.460 -0.000 0.000 0.365 101 C C 1.977 176.985 174.990 0.030 0.000 1.353 101 C CA -0.991 58.066 59.018 0.064 0.000 2.339 101 C CB -0.673 27.139 27.740 0.120 0.000 2.576 101 C HN 0.568 nan 8.230 nan 0.000 0.716 102 Y N 1.181 121.411 120.300 -0.116 0.000 2.114 102 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 102 Y C 2.133 177.821 175.900 -0.353 0.000 1.165 102 Y CA 2.423 60.356 58.100 -0.279 0.000 1.148 102 Y CB -0.755 37.430 38.460 -0.459 0.000 0.972 102 Y HN 0.782 nan 8.280 nan 0.000 0.504 103 Y N -1.307 118.981 120.300 -0.019 0.000 2.224 103 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 103 Y C 2.851 178.656 175.900 -0.160 0.000 1.146 103 Y CA 1.359 59.383 58.100 -0.126 0.000 1.182 103 Y CB -1.114 37.330 38.460 -0.028 0.000 0.983 103 Y HN 0.230 nan 8.280 nan 0.000 0.524 104 C N -0.251 119.046 119.300 -0.004 0.000 2.446 104 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 104 C C 2.691 177.625 174.990 -0.093 0.000 1.275 104 C CA 0.733 59.735 59.018 -0.026 0.000 1.727 104 C CB -0.876 26.860 27.740 -0.007 0.000 2.010 104 C HN 0.496 nan 8.230 nan 0.000 0.486 105 R N 1.235 121.640 120.500 -0.159 0.000 2.092 105 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 105 R C 1.793 177.960 176.300 -0.222 0.000 1.119 105 R CA 1.530 57.523 56.100 -0.177 0.000 0.970 105 R CB -0.431 29.760 30.300 -0.182 0.000 0.864 105 R HN 0.718 nan 8.270 nan 0.000 0.440 106 I N -2.764 117.595 120.570 -0.352 0.000 3.735 106 I HA 0.331 4.501 4.170 -0.000 0.000 0.310 106 I C 0.703 176.736 176.117 -0.140 0.000 1.270 106 I CA 0.541 61.663 61.300 -0.296 0.000 1.207 106 I CB 0.358 38.069 38.000 -0.481 0.000 1.013 106 I HN 0.185 nan 8.210 nan 0.000 0.452 107 G N 1.569 110.314 108.800 -0.093 0.000 2.136 107 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 107 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 107 G C 0.030 174.963 174.900 0.054 0.000 0.989 107 G CA 0.074 45.164 45.100 -0.017 0.000 0.682 107 G HN 0.537 nan 8.290 nan 0.000 0.522 108 E N 0.535 120.777 120.200 0.070 0.000 3.269 108 E HA 0.156 4.506 4.350 -0.000 0.000 0.221 108 E C 1.530 178.183 176.600 0.089 0.000 1.113 108 E CA 0.274 56.776 56.400 0.170 0.000 1.385 108 E CB 0.057 29.860 29.700 0.171 0.000 1.345 108 E HN 0.895 nan 8.360 nan 0.000 0.435 109 E N 0.829 121.099 120.200 0.117 0.000 2.267 109 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 109 E C 1.409 177.995 176.600 -0.024 0.000 0.998 109 E CA 1.116 57.544 56.400 0.046 0.000 0.830 109 E CB -0.376 29.356 29.700 0.054 0.000 0.751 109 E HN 0.378 nan 8.360 nan 0.000 0.491 110 H N 1.028 120.039 119.070 -0.098 0.000 2.521 110 H HA -0.002 4.554 4.556 -0.000 0.000 0.286 110 H C 1.478 176.688 175.328 -0.196 0.000 1.034 110 H CA 0.670 56.597 56.048 -0.202 0.000 1.278 110 H CB -0.318 29.334 29.762 -0.182 0.000 1.386 110 H HN 0.282 nan 8.280 nan 0.000 0.567 111 L N 1.163 122.003 121.223 -0.638 0.000 2.741 111 L HA 0.156 4.496 4.340 -0.000 0.000 0.237 111 L C 0.707 177.376 176.870 -0.334 0.000 1.178 111 L CA -0.602 53.895 54.840 -0.572 0.000 0.973 111 L CB 0.163 41.732 42.059 -0.816 0.000 1.255 111 L HN 0.173 nan 8.230 nan 0.000 0.498 112 C N 0.821 120.029 119.300 -0.155 0.000 2.597 112 C HA -0.081 4.379 4.460 -0.000 0.000 0.412 112 C C 1.918 176.898 174.990 -0.016 0.000 1.348 112 C CA -0.115 58.890 59.018 -0.020 0.000 1.769 112 C CB 0.336 28.053 27.740 -0.038 0.000 2.641 112 C HN 0.497 nan 8.230 nan 0.000 0.612 113 D N 1.545 121.983 120.400 0.063 0.000 2.219 113 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 113 D C 0.730 177.048 176.300 0.031 0.000 0.970 113 D CA 1.365 55.397 54.000 0.054 0.000 0.851 113 D CB 0.068 40.923 40.800 0.092 0.000 0.943 113 D HN 0.639 nan 8.370 nan 0.000 0.488 114 S N 1.075 116.790 115.700 0.024 0.000 2.317 114 S HA 0.221 4.691 4.470 -0.000 0.000 0.144 114 S C -2.537 172.065 174.600 0.003 0.000 1.660 114 S CA -1.011 57.201 58.200 0.020 0.000 1.273 114 S CB 2.318 65.532 63.200 0.023 0.000 1.330 114 S HN 0.077 nan 8.310 nan 0.000 0.395 115 P HA 0.344 nan 4.420 nan 0.000 0.274 115 P C -0.537 176.748 177.300 -0.025 0.000 1.237 115 P CA -0.661 62.410 63.100 -0.048 0.000 0.793 115 P CB 0.826 32.465 31.700 -0.101 0.000 0.977 116 R N 1.739 122.178 120.500 -0.102 0.000 2.215 116 R HA 0.322 4.662 4.340 -0.000 0.000 0.336 116 R C -1.433 174.824 176.300 -0.071 0.000 0.996 116 R CA -0.375 55.642 56.100 -0.137 0.000 0.847 116 R CB 0.151 30.253 30.300 -0.331 0.000 1.127 116 R HN 0.486 nan 8.270 nan 0.000 0.465 117 W N 8.386 129.604 121.300 -0.137 0.000 2.338 117 W HA 0.312 4.972 4.660 -0.000 0.000 0.315 117 W C -1.118 175.381 176.519 -0.033 0.000 1.005 117 W CA -1.694 55.586 57.345 -0.110 0.000 1.380 117 W CB 0.598 29.996 29.460 -0.103 0.000 1.235 117 W HN 0.502 nan 8.180 nan 0.000 0.409 118 L N 6.028 127.447 121.223 0.327 0.000 2.559 118 L HA 0.169 4.509 4.340 -0.000 0.000 0.274 118 L C 1.496 178.465 176.870 0.165 0.000 1.205 118 L CA 1.556 56.550 54.840 0.256 0.000 0.907 118 L CB -0.225 41.948 42.059 0.190 0.000 1.153 118 L HN 0.850 nan 8.230 nan 0.000 0.490 119 G N 2.924 111.753 108.800 0.049 0.000 2.176 119 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 119 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 119 G C 0.621 175.366 174.900 -0.259 0.000 0.979 119 G CA 0.205 45.250 45.100 -0.091 0.000 0.641 119 G HN 0.512 nan 8.290 nan 0.000 0.530 120 I N 0.361 120.740 120.570 -0.319 0.000 3.623 120 I HA 0.190 4.360 4.170 -0.000 0.000 0.253 120 I C 1.559 177.500 176.117 -0.294 0.000 1.144 120 I CA 1.733 62.709 61.300 -0.541 0.000 1.461 120 I CB -0.767 36.579 38.000 -1.091 0.000 1.575 120 I HN 0.351 nan 8.210 nan 0.000 0.445 121 N N -0.206 118.437 118.700 -0.096 0.000 2.241 121 N HA 0.166 4.906 4.740 -0.000 0.000 0.238 121 N C -0.566 175.034 175.510 0.150 0.000 1.244 121 N CA -0.154 52.894 53.050 -0.002 0.000 0.880 121 N CB 0.483 38.987 38.487 0.028 0.000 1.179 121 N HN 0.122 nan 8.380 nan 0.000 0.513 122 F N 0.370 120.285 119.950 -0.060 0.000 2.619 122 F HA 0.355 4.882 4.527 -0.000 0.000 0.308 122 F C -1.078 174.695 175.800 -0.044 0.000 1.097 122 F CA -1.066 56.915 58.000 -0.032 0.000 0.953 122 F CB 1.579 40.578 39.000 -0.001 0.000 1.287 122 F HN -0.200 nan 8.300 nan 0.000 0.446 123 D N 2.536 122.752 120.400 -0.306 0.000 2.493 123 D HA 0.285 4.925 4.640 -0.000 0.000 0.240 123 D C 0.377 176.683 176.300 0.011 0.000 1.142 123 D CA 0.764 54.669 54.000 -0.158 0.000 0.872 123 D CB 1.191 41.859 40.800 -0.220 0.000 1.173 123 D HN 0.743 nan 8.370 nan 0.000 0.467 124 G N 0.480 109.274 108.800 -0.010 0.000 2.782 124 G HA2 0.446 4.406 3.960 -0.000 0.000 0.201 124 G HA3 0.446 4.406 3.960 -0.000 0.000 0.201 124 G C 0.572 175.510 174.900 0.063 0.000 1.374 124 G CA 0.058 45.177 45.100 0.031 0.000 1.039 124 G HN 0.432 nan 8.290 nan 0.000 0.576 125 A N -1.587 121.290 122.820 0.095 0.000 2.251 125 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 125 A C 0.575 178.286 177.584 0.213 0.000 1.187 125 A CA -0.001 52.115 52.037 0.133 0.000 0.823 125 A CB -0.285 18.780 19.000 0.109 0.000 0.846 125 A HN 0.408 nan 8.150 nan 0.000 0.486 126 Y N 0.914 121.197 120.300 -0.028 0.000 3.096 126 Y HA 0.456 5.006 4.550 -0.000 0.000 0.377 126 Y C 0.867 176.749 175.900 -0.030 0.000 1.107 126 Y CA -0.258 57.822 58.100 -0.035 0.000 2.045 126 Y CB -1.228 37.211 38.460 -0.035 0.000 2.203 126 Y HN 0.413 nan 8.280 nan 0.000 0.408 127 A N -0.690 122.187 122.820 0.095 0.000 2.564 127 A HA 0.473 4.793 4.320 -0.000 0.000 0.291 127 A C 0.712 178.278 177.584 -0.030 0.000 1.102 127 A CA -0.750 51.311 52.037 0.041 0.000 0.660 127 A CB 0.756 19.794 19.000 0.064 0.000 1.283 127 A HN 0.265 nan 8.150 nan 0.000 0.430 128 E N -1.039 119.121 120.200 -0.068 0.000 2.152 128 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 128 E C -0.752 175.529 176.600 -0.531 0.000 0.983 128 E CA 1.319 57.550 56.400 -0.283 0.000 0.818 128 E CB 0.009 29.552 29.700 -0.261 0.000 0.758 128 E HN 0.513 nan 8.360 nan 0.000 0.467 129 Y N -1.274 119.041 120.300 0.025 0.000 2.581 129 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 129 Y C -0.557 175.364 175.900 0.035 0.000 1.036 129 Y CA -1.065 57.052 58.100 0.029 0.000 1.042 129 Y CB 2.107 40.581 38.460 0.023 0.000 1.289 129 Y HN -0.299 nan 8.280 nan 0.000 0.471 130 V N 3.680 123.722 119.914 0.213 0.000 2.932 130 V HA 0.560 4.680 4.120 -0.000 0.000 0.307 130 V C -1.686 174.499 176.094 0.151 0.000 1.147 130 V CA -0.743 61.647 62.300 0.149 0.000 0.951 130 V CB 1.959 33.855 31.823 0.121 0.000 1.031 130 V HN 0.623 nan 8.190 nan 0.000 0.426 131 I N 5.885 126.546 120.570 0.152 0.000 2.353 131 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 131 I C -0.111 176.124 176.117 0.198 0.000 0.992 131 I CA -0.302 61.097 61.300 0.165 0.000 1.268 131 I CB 1.746 39.851 38.000 0.174 0.000 1.387 131 I HN 0.361 nan 8.210 nan 0.000 0.478 132 V N 9.936 129.937 119.914 0.145 0.000 2.333 132 V HA 0.189 4.309 4.120 -0.000 0.000 0.274 132 V C -1.465 174.697 176.094 0.113 0.000 1.028 132 V CA -1.247 61.125 62.300 0.119 0.000 0.851 132 V CB 1.319 33.205 31.823 0.106 0.000 1.000 132 V HN 0.581 nan 8.190 nan 0.000 0.456 133 P HA -0.175 nan 4.420 nan 0.000 0.218 133 P C 0.360 177.743 177.300 0.139 0.000 1.154 133 P CA 1.635 64.761 63.100 0.045 0.000 0.872 133 P CB 0.123 31.740 31.700 -0.138 0.000 0.790 134 H N -2.707 116.433 119.070 0.117 0.000 2.856 134 H HA 0.095 4.651 4.556 -0.000 0.000 0.355 134 H C 0.452 175.802 175.328 0.038 0.000 1.079 134 H CA -0.797 55.296 56.048 0.075 0.000 1.240 134 H CB 0.978 30.752 29.762 0.020 0.000 1.701 134 H HN -0.019 nan 8.280 nan 0.000 0.527 135 Y N 3.729 124.061 120.300 0.054 0.000 2.384 135 Y HA -0.144 4.406 4.550 0.000 0.000 0.289 135 Y C 1.973 177.885 175.900 0.020 0.000 1.152 135 Y CA 1.216 59.285 58.100 -0.052 0.000 1.258 135 Y CB -0.291 38.073 38.460 -0.160 0.000 0.979 135 Y HN 0.432 nan 8.280 nan 0.000 0.549 136 K N -0.550 119.745 120.400 -0.176 0.000 2.442 136 K HA -0.172 4.148 4.320 -0.000 0.000 0.198 136 K C 0.510 176.957 176.600 -0.256 0.000 1.042 136 K CA 1.355 57.472 56.287 -0.284 0.000 0.958 136 K CB -0.693 31.431 32.500 -0.627 0.000 0.766 136 K HN 0.412 nan 8.250 nan 0.000 0.474 137 Y N 1.345 121.658 120.300 0.021 0.000 2.490 137 Y HA 0.259 4.809 4.550 -0.000 0.000 0.281 137 Y C 0.885 176.876 175.900 0.153 0.000 1.174 137 Y CA -0.163 57.966 58.100 0.048 0.000 1.295 137 Y CB -0.095 38.344 38.460 -0.034 0.000 1.062 137 Y HN 0.000 nan 8.280 nan 0.000 0.522 138 M N -1.125 118.615 119.600 0.234 0.000 2.494 138 M HA 0.304 4.784 4.480 -0.000 0.000 0.300 138 M C -1.419 175.138 176.300 0.429 0.000 1.189 138 M CA -0.796 54.665 55.300 0.268 0.000 0.982 138 M CB 1.475 34.042 32.600 -0.056 0.000 1.534 138 M HN -0.015 nan 8.290 nan 0.000 0.488 139 Y N 0.747 121.232 120.300 0.308 0.000 2.361 139 Y HA 0.326 4.875 4.550 -0.000 0.000 0.328 139 Y C -0.765 175.240 175.900 0.176 0.000 1.044 139 Y CA -0.977 57.224 58.100 0.169 0.000 1.085 139 Y CB 1.358 39.724 38.460 -0.157 0.000 1.194 139 Y HN 0.555 nan 8.280 nan 0.000 0.438 140 K N 6.542 126.955 120.400 0.022 0.000 2.412 140 K HA 0.327 4.647 4.320 -0.000 0.000 0.284 140 K C -0.964 175.722 176.600 0.143 0.000 1.046 140 K CA -0.115 56.232 56.287 0.100 0.000 0.999 140 K CB 0.306 32.798 32.500 -0.013 0.000 0.941 140 K HN 0.728 nan 8.250 nan 0.000 0.474 141 L N 4.871 126.199 121.223 0.176 0.000 2.350 141 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 141 L C 1.314 178.243 176.870 0.098 0.000 1.099 141 L CA -0.184 54.753 54.840 0.161 0.000 0.808 141 L CB 1.307 43.446 42.059 0.134 0.000 1.149 141 L HN 0.785 nan 8.230 nan 0.000 0.442 142 R N 1.173 121.725 120.500 0.087 0.000 2.444 142 R HA 0.142 4.482 4.340 -0.000 0.000 0.201 142 R C 1.921 178.247 176.300 0.044 0.000 0.861 142 R CA -0.083 56.048 56.100 0.053 0.000 1.034 142 R CB 0.406 30.730 30.300 0.039 0.000 1.347 142 R HN 0.646 nan 8.270 nan 0.000 0.659 143 R N 0.206 120.735 120.500 0.048 0.000 2.146 143 R HA 0.237 4.577 4.340 -0.000 0.000 0.206 143 R C 0.001 176.320 176.300 0.032 0.000 1.049 143 R CA 0.130 56.251 56.100 0.034 0.000 1.029 143 R CB 0.239 30.555 30.300 0.028 0.000 0.949 143 R HN 0.038 nan 8.270 nan 0.000 0.471 144 L N 2.862 124.108 121.223 0.039 0.000 2.399 144 L HA 0.225 4.565 4.340 -0.000 0.000 0.266 144 L C -0.236 176.659 176.870 0.042 0.000 1.114 144 L CA -0.975 53.886 54.840 0.036 0.000 0.804 144 L CB 1.037 43.116 42.059 0.033 0.000 1.146 144 L HN 0.264 nan 8.230 nan 0.000 0.451 145 N N 1.016 119.737 118.700 0.035 0.000 2.476 145 N HA 0.402 5.142 4.740 -0.000 0.000 0.276 145 N C 0.547 176.082 175.510 0.040 0.000 1.204 145 N CA -0.211 52.860 53.050 0.035 0.000 0.974 145 N CB 0.934 39.435 38.487 0.024 0.000 1.204 145 N HN 0.600 nan 8.380 nan 0.000 0.543 146 A N 0.160 123.004 122.820 0.040 0.000 1.917 146 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 146 A C 1.992 179.596 177.584 0.034 0.000 1.182 146 A CA 2.044 54.107 52.037 0.044 0.000 0.633 146 A CB -1.271 17.750 19.000 0.035 0.000 0.819 146 A HN 0.481 nan 8.150 nan 0.000 0.448 147 V N 0.122 120.048 119.914 0.020 0.000 2.343 147 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 147 V C 2.382 178.486 176.094 0.018 0.000 1.051 147 V CA 2.368 64.675 62.300 0.012 0.000 1.036 147 V CB -0.903 30.921 31.823 0.003 0.000 0.654 147 V HN 0.677 nan 8.190 nan 0.000 0.451 148 E N 0.232 120.445 120.200 0.022 0.000 2.150 148 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 148 E C 2.219 178.838 176.600 0.031 0.000 0.985 148 E CA 1.211 57.624 56.400 0.023 0.000 0.814 148 E CB -0.259 29.453 29.700 0.020 0.000 0.752 148 E HN 0.622 nan 8.360 nan 0.000 0.466 149 A N 1.342 124.188 122.820 0.043 0.000 1.935 149 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 149 A C 2.377 180.010 177.584 0.082 0.000 1.178 149 A CA 0.937 53.011 52.037 0.062 0.000 0.640 149 A CB -0.394 18.654 19.000 0.081 0.000 0.825 149 A HN 0.247 nan 8.150 nan 0.000 0.447 150 A N 0.883 123.744 122.820 0.068 0.000 1.884 150 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 150 A C 0.133 177.753 177.584 0.060 0.000 1.197 150 A CA 2.250 54.325 52.037 0.063 0.000 0.637 150 A CB -1.841 17.179 19.000 0.033 0.000 0.827 150 A HN 0.443 nan 8.150 nan 0.000 0.450 151 P HA -0.079 nan 4.420 nan 0.000 0.222 151 P C 1.068 178.417 177.300 0.082 0.000 1.147 151 P CA 0.557 63.690 63.100 0.055 0.000 0.790 151 P CB -0.034 31.692 31.700 0.042 0.000 0.780 152 L N -0.653 120.625 121.223 0.091 0.000 2.275 152 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 152 L C 2.174 179.145 176.870 0.169 0.000 1.119 152 L CA 2.027 56.933 54.840 0.111 0.000 0.790 152 L CB -2.135 39.975 42.059 0.085 0.000 0.919 152 L HN 0.120 nan 8.230 nan 0.000 0.443 153 T N -5.870 108.784 114.554 0.166 0.000 3.113 153 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 153 T C 1.715 176.467 174.700 0.087 0.000 1.143 153 T CA 0.900 63.060 62.100 0.100 0.000 1.090 153 T CB -0.506 68.377 68.868 0.026 0.000 0.922 153 T HN 0.389 nan 8.240 nan 0.000 0.521 154 C N -0.047 119.337 119.300 0.140 0.000 2.926 154 C HA 0.407 4.867 4.460 -0.000 0.000 0.272 154 C C 2.830 177.914 174.990 0.158 0.000 2.141 154 C CA 0.615 59.750 59.018 0.195 0.000 1.841 154 C CB 0.086 27.992 27.740 0.278 0.000 1.421 154 C HN 0.468 nan 8.230 nan 0.000 0.756 155 S N 0.985 116.769 115.700 0.139 0.000 2.399 155 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 155 S C 1.768 176.431 174.600 0.105 0.000 1.022 155 S CA 1.554 59.822 58.200 0.114 0.000 0.983 155 S CB -0.666 62.590 63.200 0.092 0.000 0.803 155 S HN 0.846 nan 8.310 nan 0.000 0.480 156 G N 1.821 110.686 108.800 0.107 0.000 2.414 156 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 156 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 156 G C 1.337 176.316 174.900 0.133 0.000 1.188 156 G CA 0.572 45.737 45.100 0.109 0.000 0.783 156 G HN 0.470 nan 8.290 nan 0.000 0.537 157 I N 0.769 121.414 120.570 0.125 0.000 2.179 157 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 157 I C 3.031 179.220 176.117 0.119 0.000 1.088 157 I CA 1.517 62.881 61.300 0.106 0.000 1.357 157 I CB -0.577 37.462 38.000 0.066 0.000 1.051 157 I HN 0.113 nan 8.210 nan 0.000 0.409 158 T N 0.081 114.698 114.554 0.105 0.000 2.652 158 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 158 T C 1.891 176.650 174.700 0.099 0.000 1.039 158 T CA 2.266 64.424 62.100 0.096 0.000 1.153 158 T CB -0.407 68.523 68.868 0.104 0.000 0.863 158 T HN 0.372 nan 8.240 nan 0.000 0.428 159 T N 0.666 115.282 114.554 0.103 0.000 2.821 159 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 159 T C 1.606 176.358 174.700 0.087 0.000 1.046 159 T CA 1.056 63.203 62.100 0.079 0.000 1.139 159 T CB -0.465 68.443 68.868 0.067 0.000 0.871 159 T HN 0.468 nan 8.240 nan 0.000 0.454 160 Y N 2.046 122.350 120.300 0.007 0.000 2.128 160 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 160 Y C 2.666 178.561 175.900 -0.008 0.000 1.154 160 Y CA 1.552 59.651 58.100 -0.002 0.000 1.149 160 Y CB -0.164 38.297 38.460 0.001 0.000 0.976 160 Y HN -0.030 nan 8.280 nan 0.000 0.505 161 R N 0.075 120.700 120.500 0.208 0.000 2.092 161 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 161 R C 2.356 178.661 176.300 0.009 0.000 1.119 161 R CA 1.136 57.297 56.100 0.103 0.000 0.970 161 R CB -0.505 29.840 30.300 0.075 0.000 0.864 161 R HN 0.430 nan 8.270 nan 0.000 0.440 162 A N 0.248 123.076 122.820 0.013 0.000 1.902 162 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 162 A C 2.224 179.776 177.584 -0.055 0.000 1.181 162 A CA 1.604 53.636 52.037 -0.008 0.000 0.623 162 A CB -0.567 18.436 19.000 0.005 0.000 0.818 162 A HN 0.224 nan 8.150 nan 0.000 0.443 163 V N 0.143 120.001 119.914 -0.095 0.000 2.343 163 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 163 V C 2.658 178.663 176.094 -0.149 0.000 1.051 163 V CA 2.161 64.381 62.300 -0.134 0.000 1.036 163 V CB -0.804 30.911 31.823 -0.179 0.000 0.654 163 V HN 0.515 nan 8.190 nan 0.000 0.451 164 R N 0.188 120.575 120.500 -0.190 0.000 2.091 164 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 164 R C 2.310 178.568 176.300 -0.070 0.000 1.136 164 R CA 1.376 57.388 56.100 -0.147 0.000 0.959 164 R CB -0.365 29.857 30.300 -0.130 0.000 0.856 164 R HN 0.489 nan 8.270 nan 0.000 0.437 165 K N 0.255 120.628 120.400 -0.045 0.000 2.362 165 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 165 K C 1.804 178.384 176.600 -0.033 0.000 1.046 165 K CA 0.876 57.152 56.287 -0.018 0.000 0.952 165 K CB 0.060 32.563 32.500 0.005 0.000 0.753 165 K HN 0.145 nan 8.250 nan 0.000 0.466 166 A N 0.860 123.647 122.820 -0.055 0.000 2.168 166 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 166 A C 0.641 178.193 177.584 -0.053 0.000 1.152 166 A CA 0.405 52.405 52.037 -0.063 0.000 0.716 166 A CB -0.142 18.811 19.000 -0.078 0.000 0.794 166 A HN 0.169 nan 8.150 nan 0.000 0.465 167 S N -1.007 114.665 115.700 -0.047 0.000 3.524 167 S HA -0.142 4.327 4.470 -0.000 0.000 0.377 167 S C 0.087 174.664 174.600 -0.039 0.000 0.949 167 S CA 0.681 58.859 58.200 -0.038 0.000 1.264 167 S CB -1.937 61.247 63.200 -0.026 0.000 0.918 167 S HN 0.528 nan 8.310 nan 0.000 0.517 168 L N 1.406 122.601 121.223 -0.047 0.000 2.439 168 L HA 0.689 5.029 4.340 -0.000 0.000 0.261 168 L C 0.531 177.382 176.870 -0.033 0.000 1.153 168 L CA -0.529 54.287 54.840 -0.041 0.000 0.808 168 L CB 0.734 42.764 42.059 -0.049 0.000 1.126 168 L HN 0.554 nan 8.230 nan 0.000 0.460 169 D N -0.775 119.611 120.400 -0.024 0.000 2.639 169 D HA 0.285 4.925 4.640 -0.000 0.000 0.271 169 D C -2.556 173.737 176.300 -0.012 0.000 1.254 169 D CA -1.444 52.545 54.000 -0.018 0.000 0.810 169 D CB 1.213 42.004 40.800 -0.014 0.000 1.351 169 D HN 0.030 nan 8.370 nan 0.000 0.427 170 P HA -0.081 nan 4.420 nan 0.000 0.223 170 P C 1.026 178.326 177.300 0.001 0.000 1.144 170 P CA 1.792 64.890 63.100 -0.003 0.000 0.783 170 P CB -0.032 31.667 31.700 -0.002 0.000 0.771 171 T N -5.204 109.350 114.554 -0.001 0.000 3.107 171 T HA 0.165 4.515 4.350 -0.000 0.000 0.249 171 T C 0.661 175.361 174.700 0.001 0.000 1.096 171 T CA 0.023 62.124 62.100 0.001 0.000 1.012 171 T CB -0.203 68.665 68.868 -0.001 0.000 0.977 171 T HN 0.042 nan 8.240 nan 0.000 0.527 172 K N 0.691 121.090 120.400 -0.002 0.000 2.211 172 K HA 0.640 4.960 4.320 -0.000 0.000 0.237 172 K C -0.813 175.787 176.600 0.000 0.000 1.002 172 K CA -0.783 55.501 56.287 -0.005 0.000 0.885 172 K CB 1.701 34.192 32.500 -0.014 0.000 1.136 172 K HN -0.052 nan 8.250 nan 0.000 0.448 173 T N 1.419 115.971 114.554 -0.003 0.000 2.886 173 T HA 0.398 4.748 4.350 -0.000 0.000 0.292 173 T C -1.408 173.285 174.700 -0.012 0.000 1.012 173 T CA -0.694 61.408 62.100 0.003 0.000 0.982 173 T CB 1.095 69.964 68.868 0.003 0.000 1.018 173 T HN 0.340 nan 8.240 nan 0.000 0.451 174 L N 3.717 124.933 121.223 -0.012 0.000 2.334 174 L HA 0.884 5.224 4.340 -0.000 0.000 0.276 174 L C -1.535 175.313 176.870 -0.036 0.000 1.014 174 L CA -0.910 53.908 54.840 -0.036 0.000 0.815 174 L CB 1.468 43.500 42.059 -0.045 0.000 1.268 174 L HN 0.566 nan 8.230 nan 0.000 0.428 175 L N 5.325 126.508 121.223 -0.067 0.000 2.333 175 L HA 0.685 5.025 4.340 -0.000 0.000 0.280 175 L C -1.309 175.479 176.870 -0.137 0.000 1.004 175 L CA -0.285 54.504 54.840 -0.085 0.000 0.820 175 L CB 1.837 43.848 42.059 -0.081 0.000 1.247 175 L HN 0.429 nan 8.230 nan 0.000 0.416 176 V N 6.035 125.873 119.914 -0.127 0.000 2.357 176 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 176 V C -0.078 175.905 176.094 -0.185 0.000 1.018 176 V CA -0.724 61.492 62.300 -0.139 0.000 0.841 176 V CB 1.625 33.395 31.823 -0.087 0.000 0.991 176 V HN 0.569 nan 8.190 nan 0.000 0.437 177 V N 3.915 123.687 119.914 -0.237 0.000 2.583 177 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 177 V C 1.288 177.296 176.094 -0.144 0.000 1.051 177 V CA 0.624 62.749 62.300 -0.292 0.000 1.010 177 V CB 0.872 32.501 31.823 -0.323 0.000 0.988 177 V HN 1.235 nan 8.190 nan 0.000 0.478 178 G N 3.835 112.568 108.800 -0.112 0.000 2.323 178 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.292 178 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.292 178 G C 0.876 175.748 174.900 -0.047 0.000 1.040 178 G CA 0.510 45.578 45.100 -0.053 0.000 0.942 178 G HN 1.466 nan 8.290 nan 0.000 0.506 179 A N -0.654 122.133 122.820 -0.055 0.000 2.125 179 A HA 0.342 4.662 4.320 -0.000 0.000 0.219 179 A C 2.447 180.017 177.584 -0.023 0.000 1.156 179 A CA 2.136 54.148 52.037 -0.041 0.000 0.671 179 A CB -0.141 18.833 19.000 -0.042 0.000 0.794 179 A HN 1.626 nan 8.150 nan 0.000 0.459 180 G N -0.937 107.852 108.800 -0.017 0.000 3.042 180 G HA2 0.402 4.362 3.960 -0.000 0.000 0.212 180 G HA3 0.402 4.362 3.960 -0.000 0.000 0.212 180 G C 0.719 175.616 174.900 -0.006 0.000 1.166 180 G CA 0.569 45.664 45.100 -0.009 0.000 0.767 180 G HN 0.692 nan 8.290 nan 0.000 0.546 181 G N -0.647 108.148 108.800 -0.008 0.000 2.557 181 G HA2 0.425 4.385 3.960 -0.000 0.000 0.292 181 G HA3 0.425 4.385 3.960 -0.000 0.000 0.292 181 G C 1.251 176.151 174.900 -0.001 0.000 1.237 181 G CA 0.139 45.236 45.100 -0.004 0.000 0.978 181 G HN 0.161 nan 8.290 nan 0.000 0.498 182 G N -0.611 108.191 108.800 0.003 0.000 2.491 182 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 182 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 182 G C 1.660 176.567 174.900 0.012 0.000 1.180 182 G CA 0.986 46.091 45.100 0.009 0.000 0.774 182 G HN 0.348 nan 8.290 nan 0.000 0.562 183 L N 1.556 122.786 121.223 0.013 0.000 2.056 183 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 183 L C 3.093 179.966 176.870 0.005 0.000 1.078 183 L CA 1.662 56.512 54.840 0.017 0.000 0.749 183 L CB -1.207 40.864 42.059 0.020 0.000 0.901 183 L HN 0.264 nan 8.230 nan 0.000 0.433 184 G N -1.164 107.632 108.800 -0.006 0.000 2.459 184 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 184 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 184 G C 1.590 176.481 174.900 -0.015 0.000 1.183 184 G CA 1.539 46.628 45.100 -0.018 0.000 0.776 184 G HN 0.462 nan 8.290 nan 0.000 0.552 185 T N -0.932 113.618 114.554 -0.008 0.000 2.788 185 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 185 T C 2.342 177.040 174.700 -0.002 0.000 1.044 185 T CA 1.676 63.773 62.100 -0.006 0.000 1.139 185 T CB -0.240 68.626 68.868 -0.003 0.000 0.867 185 T HN 0.233 nan 8.240 nan 0.000 0.454 186 M N 1.975 121.579 119.600 0.005 0.000 2.117 186 M HA 0.156 4.636 4.480 -0.000 0.000 0.262 186 M C 2.519 178.824 176.300 0.009 0.000 1.065 186 M CA 1.812 57.121 55.300 0.014 0.000 1.114 186 M CB -0.609 32.008 32.600 0.028 0.000 1.361 186 M HN 0.324 nan 8.290 nan 0.000 0.408 187 A N -0.563 122.257 122.820 -0.001 0.000 1.902 187 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 187 A C 2.124 179.693 177.584 -0.026 0.000 1.181 187 A CA 1.970 53.998 52.037 -0.016 0.000 0.623 187 A CB -1.279 17.705 19.000 -0.026 0.000 0.818 187 A HN 0.413 nan 8.150 nan 0.000 0.443 188 V N 0.066 119.966 119.914 -0.023 0.000 2.295 188 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 188 V C 2.688 178.770 176.094 -0.020 0.000 1.049 188 V CA 2.328 64.614 62.300 -0.024 0.000 1.024 188 V CB -0.937 30.873 31.823 -0.021 0.000 0.648 188 V HN 0.640 nan 8.190 nan 0.000 0.447 189 Q N -0.632 119.161 119.800 -0.012 0.000 2.050 189 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 189 Q C 2.287 178.282 176.000 -0.008 0.000 0.980 189 Q CA 1.868 57.666 55.803 -0.008 0.000 0.840 189 Q CB -0.245 28.493 28.738 0.001 0.000 0.898 189 Q HN 0.592 nan 8.270 nan 0.000 0.424 190 I N 0.544 121.110 120.570 -0.007 0.000 2.226 190 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 190 I C 2.448 178.537 176.117 -0.047 0.000 1.100 190 I CA 0.945 62.237 61.300 -0.014 0.000 1.374 190 I CB -0.435 37.559 38.000 -0.010 0.000 1.057 190 I HN 0.146 nan 8.210 nan 0.000 0.413 191 A N 0.945 123.734 122.820 -0.052 0.000 1.933 191 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 191 A C 2.313 179.871 177.584 -0.042 0.000 1.175 191 A CA 2.095 54.097 52.037 -0.059 0.000 0.628 191 A CB -0.489 18.479 19.000 -0.053 0.000 0.814 191 A HN 0.353 nan 8.150 nan 0.000 0.444 192 K N -0.051 120.331 120.400 -0.031 0.000 2.097 192 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 192 K C 1.861 178.448 176.600 -0.021 0.000 1.049 192 K CA 1.531 57.803 56.287 -0.024 0.000 0.933 192 K CB -0.357 32.130 32.500 -0.022 0.000 0.717 192 K HN 0.311 nan 8.250 nan 0.000 0.442 193 A N 0.151 122.960 122.820 -0.019 0.000 2.021 193 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 193 A C 1.874 179.450 177.584 -0.014 0.000 1.163 193 A CA 1.173 53.203 52.037 -0.011 0.000 0.676 193 A CB -0.140 18.861 19.000 0.001 0.000 0.818 193 A HN 0.305 nan 8.150 nan 0.000 0.453 194 V N -2.963 116.932 119.914 -0.032 0.000 3.477 194 V HA 0.217 4.337 4.120 -0.000 0.000 0.297 194 V C 1.250 177.315 176.094 -0.049 0.000 1.433 194 V CA 1.286 63.560 62.300 -0.043 0.000 1.052 194 V CB -0.054 31.719 31.823 -0.084 0.000 0.895 194 V HN 0.568 nan 8.190 nan 0.000 0.438 195 S N -0.944 114.730 115.700 -0.044 0.000 2.727 195 S HA 0.481 4.951 4.470 -0.000 0.000 0.249 195 S C 1.839 176.424 174.600 -0.025 0.000 1.079 195 S CA 1.096 59.272 58.200 -0.040 0.000 0.912 195 S CB 0.702 63.873 63.200 -0.050 0.000 0.861 195 S HN 1.813 nan 8.310 nan 0.000 0.484 196 G N 1.658 110.446 108.800 -0.020 0.000 2.179 196 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.260 196 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.260 196 G C 0.376 175.271 174.900 -0.008 0.000 0.977 196 G CA 0.157 45.249 45.100 -0.013 0.000 0.641 196 G HN 1.364 nan 8.290 nan 0.000 0.533 197 A N 0.018 122.831 122.820 -0.012 0.000 2.366 197 A HA 0.687 5.007 4.320 -0.000 0.000 0.249 197 A C 0.820 178.411 177.584 0.010 0.000 1.084 197 A CA 1.017 53.052 52.037 -0.004 0.000 0.794 197 A CB 0.321 19.313 19.000 -0.014 0.000 1.034 197 A HN 0.767 nan 8.150 nan 0.000 0.491 198 T N 1.537 116.110 114.554 0.032 0.000 2.884 198 T HA 0.440 4.790 4.350 -0.000 0.000 0.298 198 T C -0.037 174.704 174.700 0.067 0.000 0.998 198 T CA 0.575 62.718 62.100 0.072 0.000 1.124 198 T CB -0.073 68.871 68.868 0.126 0.000 0.931 198 T HN 0.365 nan 8.240 nan 0.000 0.531 199 I N 3.806 124.421 120.570 0.075 0.000 2.406 199 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 199 I C -0.295 175.887 176.117 0.108 0.000 0.999 199 I CA -0.673 60.659 61.300 0.054 0.000 1.124 199 I CB 1.422 39.428 38.000 0.010 0.000 1.289 199 I HN 0.430 nan 8.210 nan 0.000 0.441 200 I N 5.111 125.730 120.570 0.082 0.000 2.378 200 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 200 I C 0.432 176.564 176.117 0.025 0.000 0.992 200 I CA -0.395 60.963 61.300 0.097 0.000 1.154 200 I CB 1.859 39.894 38.000 0.058 0.000 1.315 200 I HN 0.636 nan 8.210 nan 0.000 0.448 201 G N 5.147 113.964 108.800 0.028 0.000 2.415 201 G HA2 0.579 4.539 3.960 -0.000 0.000 0.327 201 G HA3 0.579 4.539 3.960 -0.000 0.000 0.327 201 G C -1.443 173.448 174.900 -0.015 0.000 1.182 201 G CA -0.458 44.633 45.100 -0.014 0.000 0.924 201 G HN 0.379 nan 8.290 nan 0.000 0.470 202 V N 1.979 121.857 119.914 -0.060 0.000 2.735 202 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 202 V C -1.356 174.712 176.094 -0.044 0.000 1.061 202 V CA -0.659 61.615 62.300 -0.044 0.000 0.913 202 V CB 2.048 33.825 31.823 -0.076 0.000 1.005 202 V HN 0.834 nan 8.190 nan 0.000 0.428 203 D N 2.015 122.416 120.400 0.002 0.000 2.825 203 D HA 0.387 5.027 4.640 -0.000 0.000 0.327 203 D C -0.074 176.246 176.300 0.033 0.000 1.277 203 D CA 0.389 54.394 54.000 0.009 0.000 0.950 203 D CB 2.513 43.313 40.800 -0.000 0.000 1.438 203 D HN 0.567 nan 8.370 nan 0.000 0.526 204 V N -1.507 118.424 119.914 0.028 0.000 3.477 204 V HA 0.540 4.660 4.120 -0.000 0.000 0.297 204 V C 0.329 176.435 176.094 0.021 0.000 1.433 204 V CA -0.055 62.264 62.300 0.032 0.000 1.052 204 V CB 0.165 32.008 31.823 0.033 0.000 0.895 204 V HN 0.237 nan 8.190 nan 0.000 0.438 205 R N 0.430 120.940 120.500 0.016 0.000 2.686 205 R HA 0.515 4.855 4.340 -0.000 0.000 0.286 205 R C 0.352 176.659 176.300 0.012 0.000 0.969 205 R CA -0.530 55.577 56.100 0.012 0.000 0.898 205 R CB 2.255 32.560 30.300 0.008 0.000 1.183 205 R HN 0.188 nan 8.270 nan 0.000 0.456 206 E N 1.625 121.832 120.200 0.011 0.000 2.097 206 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 206 E C 1.353 177.958 176.600 0.008 0.000 1.000 206 E CA 2.258 58.664 56.400 0.011 0.000 0.804 206 E CB 0.173 29.878 29.700 0.009 0.000 0.740 206 E HN 0.631 nan 8.360 nan 0.000 0.454 207 E N 1.258 121.462 120.200 0.006 0.000 2.150 207 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 207 E C 1.930 178.532 176.600 0.004 0.000 0.985 207 E CA 1.204 57.606 56.400 0.005 0.000 0.814 207 E CB -0.218 29.485 29.700 0.004 0.000 0.752 207 E HN 0.206 nan 8.360 nan 0.000 0.466 208 A N 1.168 123.991 122.820 0.004 0.000 1.898 208 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 208 A C 2.508 180.093 177.584 0.002 0.000 1.181 208 A CA 1.373 53.411 52.037 0.002 0.000 0.620 208 A CB -0.793 18.208 19.000 0.003 0.000 0.819 208 A HN 0.189 nan 8.150 nan 0.000 0.442 209 V N 0.254 120.172 119.914 0.006 0.000 2.343 209 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 209 V C 2.622 178.719 176.094 0.005 0.000 1.051 209 V CA 2.425 64.730 62.300 0.009 0.000 1.036 209 V CB -0.668 31.164 31.823 0.015 0.000 0.654 209 V HN 0.720 nan 8.190 nan 0.000 0.451 210 E N 0.875 121.077 120.200 0.004 0.000 2.106 210 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 210 E C 2.091 178.689 176.600 -0.002 0.000 0.984 210 E CA 1.539 57.939 56.400 0.001 0.000 0.806 210 E CB -0.453 29.248 29.700 0.001 0.000 0.750 210 E HN 0.504 nan 8.360 nan 0.000 0.458 211 A N 0.650 123.469 122.820 -0.002 0.000 1.969 211 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 211 A C 2.402 179.982 177.584 -0.006 0.000 1.169 211 A CA 1.790 53.825 52.037 -0.004 0.000 0.635 211 A CB -0.834 18.164 19.000 -0.002 0.000 0.810 211 A HN 0.370 nan 8.150 nan 0.000 0.445 212 A N -0.235 122.581 122.820 -0.006 0.000 1.930 212 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 212 A C 2.063 179.640 177.584 -0.011 0.000 1.175 212 A CA 2.204 54.235 52.037 -0.009 0.000 0.627 212 A CB -0.350 18.646 19.000 -0.007 0.000 0.815 212 A HN 0.414 nan 8.150 nan 0.000 0.443 213 K N 0.282 120.676 120.400 -0.010 0.000 2.026 213 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 213 K C 2.071 178.659 176.600 -0.021 0.000 1.048 213 K CA 1.597 57.873 56.287 -0.018 0.000 0.929 213 K CB -0.316 32.175 32.500 -0.015 0.000 0.713 213 K HN 0.453 nan 8.250 nan 0.000 0.439 214 R N -0.350 120.141 120.500 -0.015 0.000 2.193 214 R HA -0.027 4.312 4.340 -0.000 0.000 0.229 214 R C 2.040 178.332 176.300 -0.014 0.000 1.110 214 R CA 0.999 57.090 56.100 -0.014 0.000 0.988 214 R CB -0.286 30.008 30.300 -0.010 0.000 0.871 214 R HN 0.225 nan 8.270 nan 0.000 0.458 215 A N -0.019 122.793 122.820 -0.014 0.000 2.119 215 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 215 A C 1.536 179.109 177.584 -0.017 0.000 1.152 215 A CA 1.216 53.246 52.037 -0.013 0.000 0.708 215 A CB 0.082 19.076 19.000 -0.011 0.000 0.805 215 A HN 0.462 nan 8.150 nan 0.000 0.460 216 G N -2.670 106.116 108.800 -0.024 0.000 2.227 216 G HA2 0.226 4.186 3.960 -0.000 0.000 0.168 216 G HA3 0.226 4.186 3.960 -0.000 0.000 0.168 216 G C 0.347 175.224 174.900 -0.038 0.000 1.006 216 G CA -0.002 45.080 45.100 -0.031 0.000 0.684 216 G HN 1.410 nan 8.290 nan 0.000 0.489 217 A N 0.660 123.461 122.820 -0.033 0.000 2.511 217 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 217 A C 1.262 178.803 177.584 -0.072 0.000 1.069 217 A CA 0.953 52.973 52.037 -0.029 0.000 0.763 217 A CB 0.256 19.252 19.000 -0.007 0.000 1.001 217 A HN 0.228 nan 8.150 nan 0.000 0.498 218 D N 0.258 120.601 120.400 -0.095 0.000 2.183 218 D HA -0.012 4.627 4.640 -0.000 0.000 0.203 218 D C -0.442 175.532 176.300 -0.545 0.000 0.969 218 D CA 1.836 55.656 54.000 -0.300 0.000 0.842 218 D CB 0.040 40.684 40.800 -0.260 0.000 0.957 218 D HN 0.655 nan 8.370 nan 0.000 0.484 219 Y N -0.772 119.522 120.300 -0.009 0.000 2.524 219 Y HA 0.362 4.912 4.550 0.000 0.000 0.347 219 Y C -0.101 175.795 175.900 -0.007 0.000 1.005 219 Y CA -1.280 56.817 58.100 -0.005 0.000 1.025 219 Y CB 2.179 40.638 38.460 -0.002 0.000 1.275 219 Y HN -0.325 nan 8.280 nan 0.000 0.460 220 V N 0.675 120.679 119.914 0.151 0.000 2.876 220 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 220 V C -0.958 175.185 176.094 0.081 0.000 1.085 220 V CA -1.057 61.293 62.300 0.083 0.000 0.945 220 V CB 2.299 34.147 31.823 0.042 0.000 1.017 220 V HN 0.695 nan 8.190 nan 0.000 0.428 221 I N 2.627 123.232 120.570 0.059 0.000 2.533 221 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 221 I C -0.897 175.251 176.117 0.051 0.000 1.056 221 I CA -0.515 60.820 61.300 0.059 0.000 1.057 221 I CB 2.271 40.311 38.000 0.067 0.000 1.240 221 I HN 0.738 nan 8.210 nan 0.000 0.423 222 N N 4.593 123.322 118.700 0.049 0.000 2.589 222 N HA 0.321 5.061 4.740 -0.000 0.000 0.232 222 N C 0.586 176.129 175.510 0.055 0.000 1.015 222 N CA -0.181 52.895 53.050 0.044 0.000 0.931 222 N CB 1.768 40.276 38.487 0.034 0.000 1.150 222 N HN 0.798 nan 8.380 nan 0.000 0.512 223 A N 2.422 125.287 122.820 0.074 0.000 2.178 223 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 223 A C 1.831 179.451 177.584 0.061 0.000 1.157 223 A CA 1.137 53.228 52.037 0.091 0.000 0.689 223 A CB -0.070 19.020 19.000 0.151 0.000 0.787 223 A HN 0.605 nan 8.150 nan 0.000 0.465 224 S N -1.063 114.665 115.700 0.046 0.000 2.501 224 S HA 0.092 4.562 4.470 -0.000 0.000 0.220 224 S C 1.728 176.344 174.600 0.026 0.000 0.997 224 S CA 0.759 58.978 58.200 0.032 0.000 0.919 224 S CB -0.028 63.187 63.200 0.026 0.000 0.778 224 S HN 0.518 nan 8.310 nan 0.000 0.523 225 M N 0.129 119.747 119.600 0.029 0.000 2.858 225 M HA 0.308 4.788 4.480 -0.000 0.000 0.255 225 M C 0.075 176.390 176.300 0.025 0.000 1.336 225 M CA 0.922 56.237 55.300 0.024 0.000 1.220 225 M CB -0.670 31.944 32.600 0.024 0.000 1.252 225 M HN 0.104 nan 8.290 nan 0.000 0.538 226 Q N 0.712 120.531 119.800 0.032 0.000 2.248 226 Q HA 0.260 4.600 4.340 -0.000 0.000 0.263 226 Q C -1.021 174.999 176.000 0.035 0.000 1.007 226 Q CA -0.345 55.477 55.803 0.031 0.000 0.877 226 Q CB 1.303 30.061 28.738 0.034 0.000 1.315 226 Q HN 0.091 nan 8.270 nan 0.000 0.454 227 D N 2.223 122.639 120.400 0.027 0.000 2.358 227 D HA 0.047 4.687 4.640 -0.000 0.000 0.258 227 D C -1.441 174.884 176.300 0.041 0.000 1.223 227 D CA -1.303 52.712 54.000 0.025 0.000 0.886 227 D CB 0.918 41.727 40.800 0.014 0.000 1.120 227 D HN 0.216 nan 8.370 nan 0.000 0.482 228 P HA -0.201 nan 4.420 nan 0.000 0.215 228 P C 1.635 178.996 177.300 0.101 0.000 1.157 228 P CA 1.061 64.229 63.100 0.114 0.000 0.868 228 P CB 0.212 32.040 31.700 0.214 0.000 0.788 229 L N -0.639 120.619 121.223 0.059 0.000 2.083 229 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 229 L C 2.850 179.742 176.870 0.036 0.000 1.083 229 L CA 1.626 56.496 54.840 0.050 0.000 0.752 229 L CB -1.224 40.843 42.059 0.013 0.000 0.899 229 L HN -0.038 nan 8.230 nan 0.000 0.433 230 A N -0.644 122.191 122.820 0.024 0.000 1.898 230 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 230 A C 2.264 179.854 177.584 0.010 0.000 1.181 230 A CA 1.288 53.333 52.037 0.014 0.000 0.620 230 A CB -0.316 18.691 19.000 0.011 0.000 0.819 230 A HN 0.288 nan 8.150 nan 0.000 0.442 231 E N 0.053 120.264 120.200 0.018 0.000 2.072 231 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 231 E C 1.962 178.551 176.600 -0.018 0.000 0.985 231 E CA 0.960 57.362 56.400 0.004 0.000 0.801 231 E CB -0.317 29.397 29.700 0.022 0.000 0.750 231 E HN 0.715 nan 8.360 nan 0.000 0.452 232 I N 0.545 121.120 120.570 0.008 0.000 2.226 232 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 232 I C 2.771 178.871 176.117 -0.028 0.000 1.100 232 I CA 1.146 62.442 61.300 -0.006 0.000 1.374 232 I CB -0.273 37.757 38.000 0.050 0.000 1.057 232 I HN 0.031 nan 8.210 nan 0.000 0.413 233 R N 1.220 121.715 120.500 -0.008 0.000 2.096 233 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 233 R C 2.479 178.758 176.300 -0.035 0.000 1.127 233 R CA 1.530 57.622 56.100 -0.014 0.000 0.968 233 R CB -0.228 30.072 30.300 -0.000 0.000 0.861 233 R HN 0.221 nan 8.270 nan 0.000 0.440 234 R N 0.471 120.946 120.500 -0.041 0.000 2.062 234 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 234 R C 2.266 178.508 176.300 -0.097 0.000 1.136 234 R CA 1.913 57.982 56.100 -0.052 0.000 0.948 234 R CB -0.311 29.965 30.300 -0.040 0.000 0.845 234 R HN 0.288 nan 8.270 nan 0.000 0.430 235 I N 0.570 121.044 120.570 -0.160 0.000 2.208 235 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 235 I C 1.944 177.921 176.117 -0.234 0.000 1.097 235 I CA 1.890 63.004 61.300 -0.309 0.000 1.363 235 I CB -0.361 37.335 38.000 -0.508 0.000 1.051 235 I HN 0.396 nan 8.210 nan 0.000 0.413 236 T N -2.655 111.814 114.554 -0.143 0.000 3.144 236 T HA 0.146 4.496 4.350 -0.000 0.000 0.249 236 T C 0.495 175.163 174.700 -0.052 0.000 1.089 236 T CA -0.252 61.795 62.100 -0.087 0.000 0.989 236 T CB -0.308 68.525 68.868 -0.057 0.000 0.992 236 T HN 0.413 nan 8.240 nan 0.000 0.540 237 E N 0.860 121.028 120.200 -0.053 0.000 2.297 237 E HA -0.229 4.121 4.350 -0.000 0.000 0.228 237 E C 0.354 176.943 176.600 -0.019 0.000 1.213 237 E CA 0.273 56.655 56.400 -0.031 0.000 0.712 237 E CB -2.156 27.530 29.700 -0.023 0.000 1.202 237 E HN 0.611 nan 8.360 nan 0.000 0.376 238 S N -2.564 113.126 115.700 -0.017 0.000 2.857 238 S HA -0.321 4.149 4.470 -0.000 0.000 0.268 238 S C 1.279 175.879 174.600 -0.001 0.000 1.297 238 S CA 1.846 60.042 58.200 -0.006 0.000 1.280 238 S CB -0.757 62.442 63.200 -0.003 0.000 1.562 238 S HN 0.553 nan 8.310 nan 0.000 0.661 239 K N 1.848 122.245 120.400 -0.005 0.000 2.167 239 K HA 0.263 4.583 4.320 -0.000 0.000 0.203 239 K C 1.168 177.771 176.600 0.005 0.000 1.052 239 K CA 1.303 57.590 56.287 -0.000 0.000 0.956 239 K CB -0.232 32.265 32.500 -0.005 0.000 0.735 239 K HN 0.841 nan 8.250 nan 0.000 0.451 240 G N 0.371 109.172 108.800 0.003 0.000 2.710 240 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.668 240 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.668 240 G C -0.522 174.381 174.900 0.006 0.000 1.320 240 G CA -0.369 44.739 45.100 0.014 0.000 0.860 240 G HN 0.457 nan 8.290 nan 0.000 0.538 241 V N -2.330 117.592 119.914 0.014 0.000 2.617 241 V HA 0.674 4.794 4.120 -0.000 0.000 0.298 241 V C 0.955 177.044 176.094 -0.008 0.000 1.048 241 V CA 0.344 62.644 62.300 -0.000 0.000 0.964 241 V CB 1.854 33.676 31.823 -0.000 0.000 1.004 241 V HN 0.718 nan 8.190 nan 0.000 0.466 242 D N 2.265 122.653 120.400 -0.018 0.000 2.347 242 D HA 0.312 4.952 4.640 -0.000 0.000 0.215 242 D C 0.641 176.916 176.300 -0.042 0.000 0.976 242 D CA 1.569 55.554 54.000 -0.026 0.000 0.884 242 D CB 0.967 41.753 40.800 -0.023 0.000 0.915 242 D HN 0.927 nan 8.370 nan 0.000 0.526 243 A N 0.117 122.907 122.820 -0.051 0.000 2.605 243 A HA 0.521 4.841 4.320 -0.000 0.000 0.294 243 A C -1.401 176.114 177.584 -0.115 0.000 1.062 243 A CA -0.563 51.424 52.037 -0.083 0.000 0.682 243 A CB 1.781 20.732 19.000 -0.082 0.000 1.278 243 A HN -0.085 nan 8.150 nan 0.000 0.410 244 V N 1.869 121.659 119.914 -0.207 0.000 2.638 244 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 244 V C -0.751 175.089 176.094 -0.423 0.000 1.052 244 V CA -0.228 61.871 62.300 -0.334 0.000 0.885 244 V CB 1.767 33.272 31.823 -0.530 0.000 0.999 244 V HN 0.725 nan 8.190 nan 0.000 0.424 245 I N 3.652 124.035 120.570 -0.312 0.000 2.382 245 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 245 I C -0.919 175.061 176.117 -0.228 0.000 1.002 245 I CA -0.211 60.947 61.300 -0.236 0.000 1.135 245 I CB 1.707 39.627 38.000 -0.134 0.000 1.288 245 I HN 0.539 nan 8.210 nan 0.000 0.448 246 D N 8.372 128.655 120.400 -0.196 0.000 2.464 246 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 246 D C -0.764 175.582 176.300 0.077 0.000 1.104 246 D CA -0.296 53.676 54.000 -0.047 0.000 0.883 246 D CB 0.806 41.648 40.800 0.069 0.000 1.050 246 D HN 0.317 nan 8.370 nan 0.000 0.524 247 L N 3.589 124.833 121.223 0.035 0.000 2.290 247 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 247 L C 1.030 177.923 176.870 0.038 0.000 1.078 247 L CA -0.525 54.347 54.840 0.052 0.000 0.815 247 L CB 0.575 42.647 42.059 0.020 0.000 1.162 247 L HN 0.407 nan 8.230 nan 0.000 0.435 248 N N 2.609 121.318 118.700 0.016 0.000 2.726 248 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 248 N C -0.579 174.858 175.510 -0.123 0.000 1.059 248 N CA 0.473 53.458 53.050 -0.109 0.000 0.701 248 N CB -0.609 37.831 38.487 -0.079 0.000 0.899 248 N HN 0.595 nan 8.380 nan 0.000 0.548 249 Y N -0.271 120.091 120.300 0.102 0.000 2.607 249 Y HA 0.379 4.929 4.550 0.000 0.000 0.348 249 Y C 1.031 176.989 175.900 0.098 0.000 1.261 249 Y CA -0.274 57.905 58.100 0.132 0.000 1.480 249 Y CB 0.336 38.914 38.460 0.197 0.000 1.358 249 Y HN 0.246 nan 8.280 nan 0.000 0.630 250 S N 0.043 115.919 115.700 0.293 0.000 2.740 250 S HA 0.278 4.748 4.470 -0.000 0.000 0.300 250 S C 0.594 175.384 174.600 0.316 0.000 1.147 250 S CA -0.358 57.910 58.200 0.113 0.000 0.871 250 S CB 1.603 64.734 63.200 -0.115 0.000 1.173 250 S HN 0.912 nan 8.310 nan 0.000 0.510 251 E N 0.510 120.889 120.200 0.298 0.000 2.110 251 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 251 E C 1.630 178.333 176.600 0.172 0.000 0.988 251 E CA 1.299 57.862 56.400 0.271 0.000 0.804 251 E CB -0.134 29.729 29.700 0.272 0.000 0.745 251 E HN 0.548 nan 8.360 nan 0.000 0.458 252 K N 0.466 120.943 120.400 0.127 0.000 2.001 252 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 252 K C 2.212 178.888 176.600 0.127 0.000 1.048 252 K CA 2.337 58.681 56.287 0.096 0.000 0.932 252 K CB -0.922 31.616 32.500 0.064 0.000 0.715 252 K HN 0.280 nan 8.250 nan 0.000 0.437 253 T N -0.492 114.189 114.554 0.211 0.000 2.720 253 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 253 T C 1.961 176.854 174.700 0.321 0.000 1.037 253 T CA 1.550 63.869 62.100 0.365 0.000 1.144 253 T CB -0.538 68.587 68.868 0.427 0.000 0.864 253 T HN 0.204 nan 8.240 nan 0.000 0.444 254 L N 1.849 123.206 121.223 0.223 0.000 2.275 254 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 254 L C 3.087 179.964 176.870 0.010 0.000 1.119 254 L CA 1.411 56.285 54.840 0.058 0.000 0.790 254 L CB -0.645 41.414 42.059 -0.000 0.000 0.919 254 L HN 0.550 nan 8.230 nan 0.000 0.443 255 S N -1.925 113.814 115.700 0.064 0.000 2.478 255 S HA 0.014 4.484 4.470 -0.000 0.000 0.222 255 S C 1.615 176.231 174.600 0.026 0.000 1.008 255 S CA 0.189 58.428 58.200 0.064 0.000 0.928 255 S CB 0.162 63.401 63.200 0.065 0.000 0.781 255 S HN 0.131 nan 8.310 nan 0.000 0.518 256 V N 0.149 120.036 119.914 -0.045 0.000 2.602 256 V HA 0.135 4.255 4.120 -0.000 0.000 0.235 256 V C 1.936 177.893 176.094 -0.229 0.000 1.087 256 V CA 0.812 62.985 62.300 -0.212 0.000 1.117 256 V CB -0.928 30.606 31.823 -0.481 0.000 0.820 256 V HN 0.401 nan 8.190 nan 0.000 0.490 257 Y N 0.503 120.905 120.300 0.169 0.000 2.333 257 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 257 Y C -0.267 175.791 175.900 0.263 0.000 1.144 257 Y CA 0.852 59.099 58.100 0.246 0.000 1.228 257 Y CB -2.036 36.632 38.460 0.345 0.000 0.985 257 Y HN 0.383 nan 8.280 nan 0.000 0.542 258 P HA -0.144 nan 4.420 nan 0.000 0.222 258 P C 0.915 178.275 177.300 0.099 0.000 1.147 258 P CA 1.645 64.728 63.100 -0.029 0.000 0.790 258 P CB -0.025 31.427 31.700 -0.413 0.000 0.780 259 K N -0.739 119.764 120.400 0.170 0.000 2.442 259 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 259 K C 1.730 178.412 176.600 0.136 0.000 1.042 259 K CA 0.937 57.333 56.287 0.181 0.000 0.958 259 K CB -0.234 32.341 32.500 0.124 0.000 0.766 259 K HN 0.086 nan 8.250 nan 0.000 0.474 260 A N 0.897 123.812 122.820 0.158 0.000 2.251 260 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 260 A C 0.675 178.324 177.584 0.109 0.000 1.187 260 A CA -0.084 52.039 52.037 0.143 0.000 0.823 260 A CB -0.095 19.033 19.000 0.213 0.000 0.846 260 A HN 0.100 nan 8.150 nan 0.000 0.486 261 L N 0.689 121.974 121.223 0.104 0.000 2.453 261 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 261 L C 0.911 177.802 176.870 0.035 0.000 1.182 261 L CA -0.434 54.438 54.840 0.053 0.000 0.858 261 L CB 0.828 42.891 42.059 0.007 0.000 1.120 261 L HN 0.306 nan 8.230 nan 0.000 0.474 262 A N 4.155 126.984 122.820 0.015 0.000 2.259 262 A HA 0.384 4.704 4.320 -0.000 0.000 0.278 262 A C -0.031 177.555 177.584 0.004 0.000 1.107 262 A CA -0.603 51.441 52.037 0.011 0.000 0.828 262 A CB 0.322 19.324 19.000 0.002 0.000 1.111 262 A HN 0.703 nan 8.150 nan 0.000 0.498 263 K N 0.333 120.737 120.400 0.007 0.000 2.436 263 K HA 0.140 4.460 4.320 -0.000 0.000 0.275 263 K C 0.037 176.631 176.600 -0.010 0.000 0.999 263 K CA 0.554 56.843 56.287 0.004 0.000 0.980 263 K CB 0.157 32.662 32.500 0.009 0.000 0.919 263 K HN 0.703 nan 8.250 nan 0.000 0.484 264 Q N -1.206 118.584 119.800 -0.018 0.000 2.362 264 Q HA -0.170 4.170 4.340 -0.000 0.000 0.220 264 Q C 0.371 176.345 176.000 -0.044 0.000 0.713 264 Q CA 0.703 56.490 55.803 -0.027 0.000 1.345 264 Q CB -1.637 27.091 28.738 -0.017 0.000 1.570 264 Q HN 0.920 nan 8.270 nan 0.000 0.701 265 G N 1.115 109.884 108.800 -0.052 0.000 2.491 265 G HA2 0.266 4.226 3.960 -0.000 0.000 0.238 265 G HA3 0.266 4.226 3.960 -0.000 0.000 0.238 265 G C -0.271 174.566 174.900 -0.106 0.000 1.277 265 G CA -0.164 44.898 45.100 -0.064 0.000 0.851 265 G HN 0.033 nan 8.290 nan 0.000 0.573 266 K N 0.781 121.124 120.400 -0.094 0.000 2.323 266 K HA 0.200 4.520 4.320 -0.000 0.000 0.259 266 K C -1.638 174.904 176.600 -0.096 0.000 0.947 266 K CA -0.690 55.533 56.287 -0.106 0.000 0.819 266 K CB 2.417 34.875 32.500 -0.070 0.000 1.109 266 K HN 0.531 nan 8.250 nan 0.000 0.429 267 Y N 2.888 123.041 120.300 -0.244 0.000 2.504 267 Y HA 0.172 4.722 4.550 0.000 0.000 0.339 267 Y C -0.588 175.294 175.900 -0.031 0.000 0.974 267 Y CA -0.711 57.301 58.100 -0.147 0.000 1.232 267 Y CB 0.773 39.095 38.460 -0.230 0.000 1.108 267 Y HN 0.242 nan 8.280 nan 0.000 0.509 268 V N 8.189 128.014 119.914 -0.150 0.000 2.353 268 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 268 V C -0.008 176.076 176.094 -0.016 0.000 1.049 268 V CA -0.215 62.061 62.300 -0.040 0.000 0.896 268 V CB 0.264 32.047 31.823 -0.067 0.000 1.025 268 V HN 0.757 nan 8.190 nan 0.000 0.475 269 M N 5.520 125.202 119.600 0.136 0.000 2.209 269 M HA 0.599 5.079 4.480 -0.000 0.000 0.355 269 M C -0.840 175.587 176.300 0.211 0.000 1.171 269 M CA -0.385 55.035 55.300 0.200 0.000 1.069 269 M CB 1.830 34.514 32.600 0.141 0.000 1.622 269 M HN 0.332 nan 8.290 nan 0.000 0.459 270 V N 2.169 122.261 119.914 0.297 0.000 2.638 270 V HA 0.999 5.119 4.120 -0.000 0.000 0.306 270 V C 0.182 176.462 176.094 0.310 0.000 1.052 270 V CA -0.409 62.041 62.300 0.249 0.000 0.885 270 V CB 1.598 33.505 31.823 0.140 0.000 0.999 270 V HN 1.103 nan 8.190 nan 0.000 0.424 271 G N 2.961 111.916 108.800 0.258 0.000 2.359 271 G HA2 0.156 4.116 3.960 -0.000 0.000 0.303 271 G HA3 0.156 4.116 3.960 -0.000 0.000 0.303 271 G C -0.965 174.015 174.900 0.134 0.000 1.293 271 G CA -0.533 44.617 45.100 0.084 0.000 0.964 271 G HN 0.683 nan 8.290 nan 0.000 0.531 272 L N -0.296 120.917 121.223 -0.016 0.000 3.429 272 L HA 0.361 4.701 4.340 -0.000 0.000 0.311 272 L C 0.468 177.361 176.870 0.038 0.000 1.274 272 L CA -0.312 54.536 54.840 0.014 0.000 1.037 272 L CB 0.511 42.469 42.059 -0.168 0.000 1.433 272 L HN 0.449 nan 8.230 nan 0.000 0.614 273 F N 1.804 121.621 119.950 -0.220 0.000 2.563 273 F HA 0.314 4.841 4.527 -0.000 0.000 0.363 273 F C 1.374 177.241 175.800 0.112 0.000 1.123 273 F CA -0.506 57.442 58.000 -0.087 0.000 1.307 273 F CB 0.959 39.818 39.000 -0.235 0.000 1.115 273 F HN -0.020 nan 8.300 nan 0.000 0.592 274 G N 5.265 113.511 108.800 -0.923 0.000 2.778 274 G HA2 0.478 4.438 3.960 -0.000 0.000 0.287 274 G HA3 0.478 4.438 3.960 -0.000 0.000 0.287 274 G C -0.660 173.858 174.900 -0.635 0.000 0.747 274 G CA 0.296 45.012 45.100 -0.639 0.000 1.961 274 G HN 0.941 nan 8.290 nan 0.000 0.539 275 A N 2.443 125.166 122.820 -0.161 0.000 2.587 275 A HA 0.753 5.072 4.320 -0.000 0.000 0.293 275 A C -1.018 176.544 177.584 -0.036 0.000 1.087 275 A CA -0.850 51.203 52.037 0.026 0.000 0.692 275 A CB 1.781 21.007 19.000 0.377 0.000 1.291 275 A HN 0.396 nan 8.150 nan 0.000 0.407 276 D N 0.614 120.939 120.400 -0.126 0.000 2.252 276 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 276 D C -0.887 175.110 176.300 -0.507 0.000 1.009 276 D CA -0.266 53.531 54.000 -0.339 0.000 0.870 276 D CB 2.285 42.808 40.800 -0.460 0.000 1.251 276 D HN 0.394 nan 8.370 nan 0.000 0.460 277 L N 2.827 123.748 121.223 -0.504 0.000 2.290 277 L HA 0.222 4.562 4.340 -0.000 0.000 0.284 277 L C -0.947 175.609 176.870 -0.523 0.000 1.078 277 L CA 0.088 54.636 54.840 -0.487 0.000 0.815 277 L CB 0.351 42.105 42.059 -0.508 0.000 1.162 277 L HN 0.278 nan 8.230 nan 0.000 0.435 278 H N 5.695 124.682 119.070 -0.138 0.000 2.800 278 H HA 0.416 4.971 4.556 -0.000 0.000 0.322 278 H C -1.633 173.721 175.328 0.042 0.000 0.979 278 H CA -0.331 55.684 56.048 -0.055 0.000 1.277 278 H CB 1.225 30.973 29.762 -0.025 0.000 1.484 278 H HN 0.642 nan 8.280 nan 0.000 0.512 279 Y N 1.175 121.454 120.300 -0.036 0.000 2.479 279 Y HA 0.121 4.671 4.550 0.000 0.000 0.338 279 Y C -0.373 175.576 175.900 0.082 0.000 1.055 279 Y CA -0.849 57.250 58.100 -0.003 0.000 1.023 279 Y CB 1.138 39.542 38.460 -0.092 0.000 1.287 279 Y HN 0.633 nan 8.280 nan 0.000 0.447 280 H N 3.961 122.821 119.070 -0.351 0.000 3.091 280 H HA 0.341 4.896 4.556 -0.001 0.000 0.289 280 H C 0.917 176.215 175.328 -0.051 0.000 0.995 280 H CA 0.721 56.650 56.048 -0.199 0.000 1.461 280 H CB 1.194 30.794 29.762 -0.270 0.000 1.510 280 H HN 0.845 nan 8.280 nan 0.000 0.546 281 A N 7.115 129.787 122.820 -0.246 0.000 1.903 281 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 281 A C -0.330 177.158 177.584 -0.159 0.000 1.191 281 A CA 1.529 53.480 52.037 -0.143 0.000 0.638 281 A CB -1.352 17.566 19.000 -0.137 0.000 0.823 281 A HN 0.677 nan 8.150 nan 0.000 0.451 282 P HA -0.122 nan 4.420 nan 0.000 0.219 282 P C 1.327 178.611 177.300 -0.026 0.000 1.146 282 P CA 0.809 63.809 63.100 -0.167 0.000 0.808 282 P CB -0.125 31.455 31.700 -0.200 0.000 0.779 283 L N -1.601 119.630 121.223 0.013 0.000 2.093 283 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 283 L C 2.337 179.319 176.870 0.187 0.000 1.085 283 L CA 1.236 56.150 54.840 0.122 0.000 0.755 283 L CB -0.717 41.408 42.059 0.111 0.000 0.904 283 L HN -0.038 nan 8.230 nan 0.000 0.435 284 I N -0.097 120.603 120.570 0.216 0.000 2.202 284 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 284 I C 2.795 178.970 176.117 0.097 0.000 1.091 284 I CA 1.916 63.336 61.300 0.200 0.000 1.368 284 I CB -0.651 37.497 38.000 0.247 0.000 1.058 284 I HN 0.413 nan 8.210 nan 0.000 0.410 285 T N -0.354 114.238 114.554 0.062 0.000 2.857 285 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 285 T C 1.927 176.646 174.700 0.031 0.000 1.048 285 T CA 0.791 62.912 62.100 0.035 0.000 1.139 285 T CB -0.667 68.210 68.868 0.015 0.000 0.874 285 T HN 0.233 nan 8.240 nan 0.000 0.455 286 L N 0.863 122.107 121.223 0.035 0.000 2.131 286 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 286 L C 2.522 179.412 176.870 0.035 0.000 1.092 286 L CA 1.202 56.062 54.840 0.033 0.000 0.759 286 L CB -0.259 41.822 42.059 0.038 0.000 0.903 286 L HN 0.307 nan 8.230 nan 0.000 0.435 287 S N -1.651 114.076 115.700 0.045 0.000 2.540 287 S HA 0.056 4.526 4.470 -0.000 0.000 0.218 287 S C 0.381 174.991 174.600 0.017 0.000 0.977 287 S CA -0.253 57.968 58.200 0.035 0.000 0.918 287 S CB 0.243 63.474 63.200 0.051 0.000 0.806 287 S HN 0.308 nan 8.310 nan 0.000 0.496 288 E N 1.282 121.493 120.200 0.018 0.000 2.440 288 E HA -0.207 4.142 4.350 -0.000 0.000 0.246 288 E C 0.044 176.632 176.600 -0.021 0.000 1.165 288 E CA 0.368 56.771 56.400 0.004 0.000 0.726 288 E CB -1.500 28.201 29.700 0.001 0.000 1.271 288 E HN 0.714 nan 8.360 nan 0.000 0.397 289 I N -2.424 118.124 120.570 -0.036 0.000 2.945 289 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 289 I C 0.407 176.425 176.117 -0.166 0.000 1.093 289 I CA -0.469 60.753 61.300 -0.131 0.000 1.336 289 I CB 0.637 38.508 38.000 -0.214 0.000 1.435 289 I HN -0.076 nan 8.210 nan 0.000 0.593 290 Q N 2.324 121.964 119.800 -0.267 0.000 2.372 290 Q HA 0.535 4.875 4.340 -0.000 0.000 0.273 290 Q C -1.825 173.964 176.000 -0.353 0.000 1.078 290 Q CA -0.518 55.169 55.803 -0.193 0.000 0.806 290 Q CB 2.946 31.639 28.738 -0.075 0.000 1.332 290 Q HN 0.527 nan 8.270 nan 0.000 0.435 291 F N 1.587 121.544 119.950 0.011 0.000 2.426 291 F HA 0.506 5.033 4.527 -0.001 0.000 0.348 291 F C -0.129 175.688 175.800 0.028 0.000 1.124 291 F CA -0.869 57.144 58.000 0.021 0.000 1.008 291 F CB 1.712 40.682 39.000 -0.050 0.000 1.139 291 F HN 0.258 nan 8.300 nan 0.000 0.452 292 V N 0.856 120.884 119.914 0.189 0.000 2.709 292 V HA 1.011 5.130 4.120 -0.000 0.000 0.308 292 V C -0.274 175.890 176.094 0.116 0.000 1.062 292 V CA -0.690 61.682 62.300 0.120 0.000 0.901 292 V CB 1.223 33.089 31.823 0.070 0.000 1.003 292 V HN 0.813 nan 8.190 nan 0.000 0.425 293 G N 1.704 110.559 108.800 0.092 0.000 2.434 293 G HA2 0.703 4.663 3.960 -0.000 0.000 0.330 293 G HA3 0.703 4.663 3.960 -0.000 0.000 0.330 293 G C -0.705 174.249 174.900 0.090 0.000 1.155 293 G CA -0.370 44.783 45.100 0.088 0.000 0.917 293 G HN 1.312 nan 8.290 nan 0.000 0.493 294 S N -0.618 115.143 115.700 0.102 0.000 2.565 294 S HA 0.562 5.032 4.470 -0.000 0.000 0.269 294 S C -0.455 174.214 174.600 0.115 0.000 1.153 294 S CA -0.410 57.852 58.200 0.104 0.000 0.835 294 S CB 1.759 65.011 63.200 0.086 0.000 1.122 294 S HN 0.722 nan 8.310 nan 0.000 0.462 295 L N 3.270 124.563 121.223 0.117 0.000 2.627 295 L HA 0.529 4.868 4.340 -0.000 0.000 0.253 295 L C 0.211 177.152 176.870 0.118 0.000 1.042 295 L CA 1.381 56.293 54.840 0.121 0.000 1.110 295 L CB 0.546 42.679 42.059 0.122 0.000 2.151 295 L HN 0.696 nan 8.230 nan 0.000 0.539 296 V N -2.676 117.301 119.914 0.105 0.000 6.094 296 V HA 1.078 5.198 4.120 -0.000 0.000 0.284 296 V C 0.144 176.187 176.094 -0.086 0.000 1.600 296 V CA -0.039 62.289 62.300 0.046 0.000 0.675 296 V CB 0.589 32.422 31.823 0.017 0.000 1.453 296 V HN 0.294 nan 8.190 nan 0.000 0.402 297 G N 0.391 109.037 108.800 -0.256 0.000 2.466 297 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 297 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 297 G C -1.638 172.993 174.900 -0.449 0.000 1.460 297 G CA -0.220 44.592 45.100 -0.480 0.000 0.791 297 G HN 1.229 nan 8.290 nan 0.000 0.505 298 N N -1.015 117.464 118.700 -0.368 0.000 2.643 298 N HA 0.288 5.027 4.740 -0.000 0.000 0.305 298 N C 1.082 176.599 175.510 0.012 0.000 1.283 298 N CA -0.617 52.379 53.050 -0.089 0.000 0.946 298 N CB 0.499 39.005 38.487 0.032 0.000 1.149 298 N HN 0.345 nan 8.380 nan 0.000 0.600 299 Q N -0.445 119.400 119.800 0.075 0.000 2.135 299 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 299 Q C 1.657 177.712 176.000 0.092 0.000 0.981 299 Q CA 1.624 57.502 55.803 0.125 0.000 0.856 299 Q CB -0.564 28.217 28.738 0.073 0.000 0.902 299 Q HN 0.754 nan 8.270 nan 0.000 0.425 300 S N 0.683 116.407 115.700 0.040 0.000 2.368 300 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 300 S C 1.361 175.919 174.600 -0.069 0.000 1.029 300 S CA 1.209 59.417 58.200 0.013 0.000 0.988 300 S CB 0.013 63.238 63.200 0.043 0.000 0.838 300 S HN 0.267 nan 8.310 nan 0.000 0.462 301 D N 0.330 120.690 120.400 -0.066 0.000 2.117 301 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 301 D C 1.578 177.660 176.300 -0.364 0.000 0.982 301 D CA 0.859 54.721 54.000 -0.231 0.000 0.828 301 D CB -0.468 40.316 40.800 -0.027 0.000 0.967 301 D HN 0.462 nan 8.370 nan 0.000 0.464 302 F N 1.610 121.399 119.950 -0.267 0.000 2.102 302 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 302 F C 2.122 177.753 175.800 -0.283 0.000 1.105 302 F CA 0.583 58.450 58.000 -0.222 0.000 1.239 302 F CB -0.638 38.317 39.000 -0.074 0.000 0.991 302 F HN -0.132 nan 8.300 nan 0.000 0.474 303 L N 0.642 121.730 121.223 -0.224 0.000 2.012 303 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 303 L C 2.530 179.179 176.870 -0.368 0.000 1.073 303 L CA 2.300 56.988 54.840 -0.253 0.000 0.748 303 L CB -1.585 40.447 42.059 -0.045 0.000 0.891 303 L HN 0.231 nan 8.230 nan 0.000 0.431 304 G N -0.680 107.834 108.800 -0.476 0.000 2.421 304 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 304 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 304 G C 1.598 176.207 174.900 -0.485 0.000 1.171 304 G CA 0.954 45.736 45.100 -0.529 0.000 0.775 304 G HN 0.421 nan 8.290 nan 0.000 0.543 305 I N 0.426 120.579 120.570 -0.695 0.000 2.315 305 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 305 I C 2.449 178.382 176.117 -0.307 0.000 1.117 305 I CA 0.965 62.092 61.300 -0.287 0.000 1.404 305 I CB -0.095 37.805 38.000 -0.166 0.000 1.071 305 I HN 0.033 nan 8.210 nan 0.000 0.419 306 M N -0.201 119.054 119.600 -0.574 0.000 2.175 306 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 306 M C 2.414 178.390 176.300 -0.541 0.000 1.063 306 M CA 1.501 56.332 55.300 -0.781 0.000 1.119 306 M CB -1.325 30.212 32.600 -1.773 0.000 1.377 306 M HN 0.212 nan 8.290 nan 0.000 0.415 307 R N -0.047 120.213 120.500 -0.400 0.000 2.081 307 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 307 R C 2.295 178.551 176.300 -0.074 0.000 1.131 307 R CA 1.082 57.103 56.100 -0.131 0.000 0.960 307 R CB -0.418 29.854 30.300 -0.048 0.000 0.856 307 R HN 0.318 nan 8.270 nan 0.000 0.436 308 L N -0.111 121.070 121.223 -0.070 0.000 2.017 308 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 308 L C 2.669 179.522 176.870 -0.028 0.000 1.073 308 L CA 1.316 56.147 54.840 -0.015 0.000 0.745 308 L CB -0.561 41.518 42.059 0.034 0.000 0.894 308 L HN 0.253 nan 8.230 nan 0.000 0.432 309 A N -0.594 122.189 122.820 -0.062 0.000 1.902 309 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 309 A C 2.203 179.766 177.584 -0.035 0.000 1.181 309 A CA 1.353 53.361 52.037 -0.047 0.000 0.623 309 A CB -0.381 18.578 19.000 -0.068 0.000 0.818 309 A HN 0.331 nan 8.150 nan 0.000 0.443 310 E N -0.221 119.950 120.200 -0.049 0.000 2.204 310 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 310 E C 1.963 178.568 176.600 0.009 0.000 0.990 310 E CA 1.069 57.468 56.400 -0.002 0.000 0.821 310 E CB -0.271 29.452 29.700 0.039 0.000 0.750 310 E HN 0.576 nan 8.360 nan 0.000 0.477 311 A N -0.317 122.504 122.820 0.001 0.000 2.251 311 A HA 0.285 4.604 4.320 -0.000 0.000 0.209 311 A C 1.701 179.288 177.584 0.004 0.000 1.187 311 A CA 0.998 53.039 52.037 0.007 0.000 0.823 311 A CB -0.065 18.939 19.000 0.008 0.000 0.846 311 A HN 0.266 nan 8.150 nan 0.000 0.486 312 G N -0.184 108.616 108.800 0.001 0.000 2.184 312 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 312 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 312 G C 0.924 175.825 174.900 0.002 0.000 0.975 312 G CA 0.841 45.942 45.100 0.002 0.000 0.642 312 G HN 0.549 nan 8.290 nan 0.000 0.536 313 K N -0.784 119.618 120.400 0.002 0.000 2.365 313 K HA 0.290 4.610 4.320 -0.000 0.000 0.199 313 K C 0.524 177.128 176.600 0.006 0.000 1.045 313 K CA 1.020 57.310 56.287 0.004 0.000 0.962 313 K CB 0.479 32.984 32.500 0.008 0.000 0.759 313 K HN 0.325 nan 8.250 nan 0.000 0.469 314 V N 2.343 122.261 119.914 0.006 0.000 2.569 314 V HA 0.153 4.273 4.120 -0.000 0.000 0.301 314 V C -0.632 175.466 176.094 0.006 0.000 1.044 314 V CA -1.177 61.129 62.300 0.009 0.000 0.874 314 V CB 1.833 33.668 31.823 0.019 0.000 1.002 314 V HN -0.011 nan 8.190 nan 0.000 0.424 315 K N 4.163 124.567 120.400 0.006 0.000 2.154 315 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 315 K C -2.448 174.157 176.600 0.009 0.000 1.008 315 K CA -2.037 54.254 56.287 0.006 0.000 0.937 315 K CB 0.724 33.227 32.500 0.004 0.000 1.002 315 K HN 0.342 nan 8.250 nan 0.000 0.469 316 P HA 0.148 nan 4.420 nan 0.000 0.272 316 P C -0.077 177.231 177.300 0.013 0.000 1.230 316 P CA -0.058 63.050 63.100 0.013 0.000 0.788 316 P CB 0.434 32.141 31.700 0.012 0.000 0.949 317 M N 1.103 120.713 119.600 0.017 0.000 2.240 317 M HA 0.165 4.645 4.480 -0.000 0.000 0.333 317 M C 0.566 176.872 176.300 0.010 0.000 1.110 317 M CA -0.037 55.272 55.300 0.015 0.000 1.173 317 M CB 0.025 32.637 32.600 0.020 0.000 1.458 317 M HN 0.202 nan 8.290 nan 0.000 0.458 318 I N 1.901 122.475 120.570 0.007 0.000 2.662 318 I HA -0.011 4.159 4.170 -0.000 0.000 0.285 318 I C 0.097 176.216 176.117 0.003 0.000 1.161 318 I CA 0.601 61.904 61.300 0.004 0.000 1.415 318 I CB 0.070 38.071 38.000 0.003 0.000 1.385 318 I HN 0.653 nan 8.210 nan 0.000 0.552 319 T N 5.743 120.297 114.554 0.001 0.000 2.908 319 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 319 T C -0.480 174.215 174.700 -0.008 0.000 1.034 319 T CA -0.815 61.283 62.100 -0.003 0.000 1.010 319 T CB 1.981 70.848 68.868 -0.002 0.000 1.068 319 T HN 0.304 nan 8.240 nan 0.000 0.481 320 K N 2.554 122.946 120.400 -0.013 0.000 2.535 320 K HA 0.438 4.758 4.320 -0.000 0.000 0.253 320 K C -0.272 176.313 176.600 -0.026 0.000 0.953 320 K CA -0.569 55.708 56.287 -0.017 0.000 0.863 320 K CB 0.527 33.017 32.500 -0.017 0.000 1.111 320 K HN 0.749 nan 8.250 nan 0.000 0.431 321 T N 2.072 116.610 114.554 -0.027 0.000 2.897 321 T HA 0.631 4.981 4.350 -0.000 0.000 0.294 321 T C 0.374 175.048 174.700 -0.043 0.000 1.004 321 T CA -0.533 61.546 62.100 -0.036 0.000 1.106 321 T CB 0.498 69.348 68.868 -0.030 0.000 0.949 321 T HN 0.559 nan 8.240 nan 0.000 0.520 322 M N 1.392 120.956 119.600 -0.059 0.000 2.716 322 M HA 0.517 4.997 4.480 -0.000 0.000 0.278 322 M C -0.573 175.680 176.300 -0.080 0.000 1.281 322 M CA -1.345 53.915 55.300 -0.066 0.000 0.814 322 M CB 2.160 34.715 32.600 -0.076 0.000 1.719 322 M HN 0.374 nan 8.290 nan 0.000 0.457 323 K N 0.986 121.340 120.400 -0.078 0.000 2.087 323 K HA 0.316 4.636 4.320 -0.000 0.000 0.255 323 K C 0.527 177.060 176.600 -0.112 0.000 0.988 323 K CA -0.550 55.688 56.287 -0.082 0.000 0.915 323 K CB 1.093 33.557 32.500 -0.061 0.000 1.043 323 K HN 0.582 nan 8.250 nan 0.000 0.457 324 L N 2.165 123.318 121.223 -0.116 0.000 2.081 324 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 324 L C 1.344 178.141 176.870 -0.122 0.000 1.080 324 L CA 2.049 56.803 54.840 -0.144 0.000 0.754 324 L CB -0.411 41.586 42.059 -0.103 0.000 0.893 324 L HN 0.642 nan 8.230 nan 0.000 0.433 325 E N -0.222 119.931 120.200 -0.079 0.000 2.338 325 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 325 E C 1.557 178.121 176.600 -0.059 0.000 1.007 325 E CA 1.114 57.481 56.400 -0.055 0.000 0.849 325 E CB -0.226 29.451 29.700 -0.038 0.000 0.774 325 E HN 0.628 nan 8.360 nan 0.000 0.506 326 E N 0.244 120.396 120.200 -0.080 0.000 2.445 326 E HA 0.172 4.522 4.350 -0.000 0.000 0.189 326 E C 1.490 178.034 176.600 -0.094 0.000 1.069 326 E CA 0.188 56.544 56.400 -0.073 0.000 0.871 326 E CB 0.240 29.899 29.700 -0.069 0.000 0.991 326 E HN 0.277 nan 8.360 nan 0.000 0.481 327 A N 2.053 124.796 122.820 -0.129 0.000 1.873 327 A HA -0.270 4.049 4.320 -0.000 0.000 0.218 327 A C 1.986 179.551 177.584 -0.031 0.000 1.193 327 A CA 1.497 53.440 52.037 -0.157 0.000 0.629 327 A CB -0.379 18.516 19.000 -0.175 0.000 0.826 327 A HN 0.208 nan 8.150 nan 0.000 0.447 328 N N -0.531 118.169 118.700 -0.000 0.000 2.104 328 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 328 N C 1.816 177.325 175.510 -0.002 0.000 1.024 328 N CA 1.586 54.644 53.050 0.014 0.000 0.853 328 N CB -0.349 38.144 38.487 0.011 0.000 1.008 328 N HN 0.768 nan 8.380 nan 0.000 0.424 329 E N 0.731 120.921 120.200 -0.016 0.000 2.031 329 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 329 E C 1.893 178.480 176.600 -0.021 0.000 0.994 329 E CA 1.179 57.568 56.400 -0.018 0.000 0.800 329 E CB -0.047 29.638 29.700 -0.025 0.000 0.752 329 E HN 0.303 nan 8.360 nan 0.000 0.447 330 A N 1.161 123.960 122.820 -0.035 0.000 1.892 330 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 330 A C 2.187 179.759 177.584 -0.020 0.000 1.188 330 A CA 1.670 53.685 52.037 -0.037 0.000 0.631 330 A CB -0.741 18.220 19.000 -0.065 0.000 0.822 330 A HN 0.370 nan 8.150 nan 0.000 0.447 331 I N -0.303 120.264 120.570 -0.005 0.000 2.315 331 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 331 I C 1.781 177.883 176.117 -0.025 0.000 1.117 331 I CA 1.286 62.582 61.300 -0.005 0.000 1.404 331 I CB -0.492 37.520 38.000 0.019 0.000 1.071 331 I HN 0.287 nan 8.210 nan 0.000 0.419 332 D N 1.092 121.484 120.400 -0.013 0.000 2.117 332 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 332 D C 1.801 178.094 176.300 -0.011 0.000 0.987 332 D CA 1.111 55.106 54.000 -0.007 0.000 0.829 332 D CB -0.473 40.328 40.800 0.002 0.000 0.961 332 D HN 0.333 nan 8.370 nan 0.000 0.460 333 N N 0.704 119.395 118.700 -0.015 0.000 2.272 333 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 333 N C 2.038 177.519 175.510 -0.048 0.000 1.014 333 N CA 0.430 53.470 53.050 -0.015 0.000 0.870 333 N CB -0.188 38.290 38.487 -0.016 0.000 0.975 333 N HN 0.322 nan 8.380 nan 0.000 0.433 334 L N 0.883 122.060 121.223 -0.076 0.000 2.162 334 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 334 L C 2.133 178.842 176.870 -0.270 0.000 1.086 334 L CA 0.713 55.462 54.840 -0.152 0.000 0.778 334 L CB -0.228 41.787 42.059 -0.072 0.000 0.928 334 L HN 0.092 nan 8.230 nan 0.000 0.446 335 E N 0.569 120.692 120.200 -0.128 0.000 2.072 335 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 335 E C 0.897 177.536 176.600 0.065 0.000 0.985 335 E CA 0.897 57.263 56.400 -0.058 0.000 0.801 335 E CB -0.045 29.661 29.700 0.010 0.000 0.750 335 E HN 0.503 nan 8.360 nan 0.000 0.452 336 N N 0.740 119.493 118.700 0.089 0.000 2.362 336 N HA 0.008 4.748 4.740 -0.000 0.000 0.211 336 N C -0.488 175.202 175.510 0.300 0.000 1.170 336 N CA 0.086 53.262 53.050 0.211 0.000 0.828 336 N CB -0.058 38.497 38.487 0.113 0.000 1.034 336 N HN 0.049 nan 8.380 nan 0.000 0.475 337 F N 0.175 120.133 119.950 0.012 0.000 2.925 337 F HA -0.289 4.238 4.527 -0.000 0.000 0.239 337 F C 1.290 177.084 175.800 -0.010 0.000 1.009 337 F CA 0.939 58.931 58.000 -0.013 0.000 0.847 337 F CB -2.272 36.707 39.000 -0.034 0.000 0.719 337 F HN 0.238 nan 8.300 nan 0.000 0.826 338 K N -0.489 119.966 120.400 0.093 0.000 3.045 338 K HA 0.808 5.127 4.320 -0.000 0.000 0.211 338 K C 0.324 176.938 176.600 0.022 0.000 1.141 338 K CA 0.319 56.642 56.287 0.061 0.000 1.036 338 K CB 0.698 nan 32.500 nan 0.000 0.851 338 K HN 0.774 nan 8.250 nan 0.000 0.462 339 A N 0.434 123.258 122.820 0.007 0.000 3.253 339 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 339 A C 0.430 178.010 177.584 -0.007 0.000 0.950 339 A CA 0.135 52.166 52.037 -0.010 0.000 0.986 339 A CB -0.819 18.163 19.000 -0.030 0.000 1.104 339 A HN 1.204 nan 8.150 nan 0.000 0.481 340 I N 0.674 121.247 120.570 0.005 0.000 2.494 340 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 340 I C 0.893 177.011 176.117 0.001 0.000 1.106 340 I CA 0.617 61.921 61.300 0.006 0.000 1.369 340 I CB -0.384 nan 38.000 nan 0.000 1.410 340 I HN 1.858 nan 8.210 nan 0.000 0.523 341 G N 3.767 112.567 108.800 -0.000 0.000 3.014 341 G HA2 0.330 4.290 3.960 -0.000 0.000 0.683 341 G HA3 0.330 4.290 3.960 -0.000 0.000 0.683 341 G C -0.378 174.521 174.900 -0.002 0.000 1.271 341 G CA -0.605 44.494 45.100 -0.001 0.000 0.843 341 G HN 1.841 nan 8.290 nan 0.000 0.612 342 R N 1.604 122.105 120.500 0.002 0.000 2.446 342 R HA 0.310 4.650 4.340 -0.000 0.000 0.314 342 R C 0.803 177.099 176.300 -0.007 0.000 1.003 342 R CA 0.425 56.527 56.100 0.003 0.000 1.018 342 R CB -0.011 30.295 30.300 0.011 0.000 0.945 342 R HN 0.596 nan 8.270 nan 0.000 0.419 343 Q N 2.732 122.524 119.800 -0.013 0.000 2.267 343 Q HA 0.379 4.719 4.340 -0.000 0.000 0.255 343 Q C -0.796 175.180 176.000 -0.040 0.000 0.923 343 Q CA -0.610 55.175 55.803 -0.029 0.000 0.925 343 Q CB 1.880 30.596 28.738 -0.037 0.000 1.195 343 Q HN 0.314 nan 8.270 nan 0.000 0.417 344 V N 4.257 124.142 119.914 -0.049 0.000 2.531 344 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 344 V C -0.374 175.669 176.094 -0.085 0.000 1.034 344 V CA -0.785 61.481 62.300 -0.058 0.000 0.865 344 V CB 1.578 33.381 31.823 -0.034 0.000 0.995 344 V HN 0.649 nan 8.190 nan 0.000 0.424 345 L N 5.437 126.585 121.223 -0.126 0.000 2.305 345 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 345 L C -0.390 176.415 176.870 -0.108 0.000 1.085 345 L CA -0.288 54.461 54.840 -0.152 0.000 0.813 345 L CB 1.173 43.072 42.059 -0.267 0.000 1.157 345 L HN 0.493 nan 8.230 nan 0.000 0.436 346 I N 4.344 124.859 120.570 -0.091 0.000 2.460 346 I HA 0.265 4.435 4.170 -0.000 0.000 0.277 346 I C -1.896 174.174 176.117 -0.079 0.000 1.057 346 I CA -1.636 59.621 61.300 -0.071 0.000 1.179 346 I CB 1.101 39.069 38.000 -0.053 0.000 1.329 346 I HN 0.391 nan 8.210 nan 0.000 0.478 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 347 P CB 0.000 31.633 31.700 -0.112 0.000 0.726