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 1o8c_1_C DATA FIRST_RESID 2 DATA SEQUENCE QALLLEQQDG KTLASVQTLD ESRLPEGDVT VDVHWSSLNY KDALAITGKG DATA SEQUENCE KIIRNFPMIP GIDFAGTVRT SEDPRFHAGQ EVLLTGWGVG ENHWGGLAEQ DATA SEQUENCE ARVKGDWLVA MPQGLDARKA MIIGTAGFTA MLCVMALEDA GVRPQDGEIV DATA SEQUENCE VTGASGGVGS TAVALLHKLG YQVVAVSGRE STHEYLKSLG ASRVLPRDEF DATA SEQUENCE AESRPLEKQV WAGAIDTVGD KVLAKVLAQM NYGGCVAACG LAGGFTLPTT DATA SEQUENCE VMPFILRNVR LQGVDSVMTP PERRAQAWQR LVADLPESFY TQAAKEISLS DATA SEQUENCE EAPNFAEAII NNQIQGRTLV KVN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.962 176.000 -0.063 0.000 1.003 2 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 2 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 3 A N 1.849 124.621 122.820 -0.079 0.000 2.488 3 A HA 0.654 4.974 4.320 0.000 0.000 0.295 3 A C -1.470 176.042 177.584 -0.121 0.000 1.045 3 A CA -0.607 51.362 52.037 -0.114 0.000 0.703 3 A CB 1.289 20.191 19.000 -0.163 0.000 1.271 3 A HN 0.491 nan 8.150 nan 0.000 0.400 4 L N 2.634 123.791 121.223 -0.110 0.000 2.453 4 L HA 0.530 4.870 4.340 0.000 0.000 0.272 4 L C -0.589 176.184 176.870 -0.161 0.000 1.182 4 L CA 0.228 55.008 54.840 -0.100 0.000 0.858 4 L CB 0.487 42.508 42.059 -0.063 0.000 1.120 4 L HN 0.666 nan 8.230 nan 0.000 0.474 5 L N 6.544 127.684 121.223 -0.139 0.000 2.464 5 L HA 0.447 4.787 4.340 0.000 0.000 0.266 5 L C -1.475 175.349 176.870 -0.077 0.000 0.965 5 L CA -0.561 54.172 54.840 -0.179 0.000 0.833 5 L CB 2.079 44.023 42.059 -0.190 0.000 1.296 5 L HN 0.590 nan 8.230 nan 0.000 0.405 6 L N 4.276 125.484 121.223 -0.025 0.000 2.287 6 L HA 0.499 4.839 4.340 0.000 0.000 0.287 6 L C 0.004 176.994 176.870 0.200 0.000 1.022 6 L CA -0.477 54.426 54.840 0.105 0.000 0.814 6 L CB 1.761 43.953 42.059 0.223 0.000 1.217 6 L HN 0.544 nan 8.230 nan 0.000 0.420 7 E N 2.779 123.005 120.200 0.044 0.000 2.249 7 E HA 0.476 4.826 4.350 0.000 0.000 0.263 7 E C -1.125 175.272 176.600 -0.338 0.000 0.950 7 E CA -0.872 55.504 56.400 -0.040 0.000 0.827 7 E CB 2.644 32.321 29.700 -0.038 0.000 1.220 7 E HN 0.444 nan 8.360 nan 0.000 0.411 8 Q N 1.394 120.913 119.800 -0.468 0.000 2.337 8 Q HA 0.208 4.548 4.340 0.000 0.000 0.270 8 Q C -1.642 174.190 176.000 -0.280 0.000 1.043 8 Q CA -0.592 54.855 55.803 -0.593 0.000 0.794 8 Q CB 1.515 29.602 28.738 -1.085 0.000 1.281 8 Q HN 0.420 nan 8.270 nan 0.000 0.446 9 Q N 2.653 122.328 119.800 -0.207 0.000 2.309 9 Q HA 0.273 4.613 4.340 0.000 0.000 0.273 9 Q C -1.073 174.868 176.000 -0.099 0.000 1.040 9 Q CA -0.788 54.941 55.803 -0.123 0.000 0.834 9 Q CB 1.697 30.384 28.738 -0.085 0.000 1.345 9 Q HN 0.735 nan 8.270 nan 0.000 0.414 10 D N 0.837 121.195 120.400 -0.071 0.000 2.772 10 D HA -0.212 4.428 4.640 0.000 0.000 0.233 10 D C 1.028 177.294 176.300 -0.056 0.000 1.143 10 D CA 2.423 56.392 54.000 -0.051 0.000 0.700 10 D CB -1.097 39.678 40.800 -0.042 0.000 1.076 10 D HN 1.126 nan 8.370 nan 0.000 0.430 11 G N -1.178 107.578 108.800 -0.074 0.000 2.396 11 G HA2 -0.403 3.558 3.960 0.000 0.000 0.242 11 G HA3 -0.403 3.558 3.960 0.000 0.000 0.242 11 G C 0.464 175.306 174.900 -0.098 0.000 1.069 11 G CA 0.671 45.729 45.100 -0.070 0.000 0.633 11 G HN 0.514 nan 8.290 nan 0.000 0.517 12 K N 1.348 121.687 120.400 -0.101 0.000 2.218 12 K HA 0.497 4.817 4.320 0.000 0.000 0.276 12 K C -0.270 176.233 176.600 -0.161 0.000 1.022 12 K CA 0.101 56.328 56.287 -0.100 0.000 0.946 12 K CB 0.933 33.391 32.500 -0.071 0.000 1.000 12 K HN 0.125 nan 8.250 nan 0.000 0.468 13 T N 3.384 117.856 114.554 -0.136 0.000 2.767 13 T HA 0.356 4.706 4.350 0.000 0.000 0.288 13 T C -0.142 174.503 174.700 -0.093 0.000 0.963 13 T CA -0.611 61.393 62.100 -0.159 0.000 1.019 13 T CB 0.331 69.167 68.868 -0.053 0.000 0.923 13 T HN 0.264 nan 8.240 nan 0.000 0.468 14 L N 2.599 123.764 121.223 -0.097 0.000 2.329 14 L HA 0.787 5.127 4.340 0.000 0.000 0.279 14 L C 0.124 176.974 176.870 -0.032 0.000 1.014 14 L CA -1.095 53.710 54.840 -0.057 0.000 0.814 14 L CB 1.498 43.520 42.059 -0.061 0.000 1.257 14 L HN 0.637 nan 8.230 nan 0.000 0.424 15 A N 2.298 125.105 122.820 -0.022 0.000 2.318 15 A HA 0.867 5.187 4.320 0.000 0.000 0.317 15 A C -0.416 177.155 177.584 -0.022 0.000 1.159 15 A CA -0.402 51.625 52.037 -0.017 0.000 0.799 15 A CB 1.275 20.271 19.000 -0.007 0.000 1.194 15 A HN 0.698 nan 8.150 nan 0.000 0.479 16 S N 0.520 116.202 115.700 -0.030 0.000 2.550 16 S HA 0.611 5.081 4.470 0.000 0.000 0.270 16 S C -1.015 173.559 174.600 -0.043 0.000 1.145 16 S CA -0.722 57.459 58.200 -0.031 0.000 0.852 16 S CB 1.137 64.320 63.200 -0.029 0.000 1.119 16 S HN 0.838 nan 8.310 nan 0.000 0.465 17 V N 2.378 122.270 119.914 -0.038 0.000 2.408 17 V HA 0.374 4.494 4.120 0.000 0.000 0.267 17 V C -0.053 176.014 176.094 -0.044 0.000 1.047 17 V CA 0.009 62.281 62.300 -0.047 0.000 0.937 17 V CB 0.514 32.313 31.823 -0.038 0.000 0.999 17 V HN 0.865 nan 8.190 nan 0.000 0.472 18 Q N 2.158 121.925 119.800 -0.056 0.000 2.348 18 Q HA 0.436 4.776 4.340 0.000 0.000 0.271 18 Q C -0.339 175.637 176.000 -0.040 0.000 1.067 18 Q CA -0.701 55.076 55.803 -0.043 0.000 0.839 18 Q CB 2.101 30.813 28.738 -0.044 0.000 1.354 18 Q HN 0.675 nan 8.270 nan 0.000 0.447 19 T N 2.682 117.221 114.554 -0.025 0.000 2.775 19 T HA 0.236 4.586 4.350 0.000 0.000 0.287 19 T C 0.020 174.717 174.700 -0.004 0.000 0.909 19 T CA -0.033 62.057 62.100 -0.017 0.000 1.081 19 T CB -0.323 68.538 68.868 -0.011 0.000 0.891 19 T HN 0.240 nan 8.240 nan 0.000 0.544 20 L N 2.711 123.933 121.223 -0.002 0.000 2.399 20 L HA 0.421 4.761 4.340 0.000 0.000 0.266 20 L C 0.589 177.490 176.870 0.052 0.000 1.114 20 L CA -0.812 54.050 54.840 0.037 0.000 0.804 20 L CB 1.004 43.092 42.059 0.048 0.000 1.146 20 L HN 0.499 nan 8.230 nan 0.000 0.451 21 D N 0.288 120.734 120.400 0.077 0.000 2.198 21 D HA 0.074 4.715 4.640 0.000 0.000 0.245 21 D C 0.945 177.287 176.300 0.069 0.000 1.079 21 D CA -0.185 53.849 54.000 0.057 0.000 0.854 21 D CB 1.183 42.010 40.800 0.046 0.000 1.148 21 D HN 0.478 nan 8.370 nan 0.000 0.456 22 E N 1.163 121.387 120.200 0.040 0.000 2.172 22 E HA -0.318 4.032 4.350 0.000 0.000 0.213 22 E C 1.587 178.193 176.600 0.009 0.000 1.051 22 E CA 1.963 58.378 56.400 0.025 0.000 0.860 22 E CB -0.038 29.667 29.700 0.007 0.000 0.755 22 E HN 0.620 nan 8.360 nan 0.000 0.462 23 S N 0.024 115.725 115.700 0.002 0.000 2.515 23 S HA -0.057 4.413 4.470 0.000 0.000 0.231 23 S C 1.582 176.149 174.600 -0.055 0.000 0.987 23 S CA 0.482 58.667 58.200 -0.024 0.000 0.936 23 S CB -0.075 63.115 63.200 -0.016 0.000 0.766 23 S HN 0.197 nan 8.310 nan 0.000 0.528 24 R N 0.332 120.813 120.500 -0.031 0.000 2.297 24 R HA 0.333 4.673 4.340 0.000 0.000 0.197 24 R C 0.143 176.201 176.300 -0.404 0.000 0.943 24 R CA -0.112 55.922 56.100 -0.110 0.000 1.038 24 R CB -0.329 30.040 30.300 0.115 0.000 0.957 24 R HN 0.407 nan 8.270 nan 0.000 0.484 25 L N 2.882 123.968 121.223 -0.227 0.000 2.483 25 L HA 0.054 4.394 4.340 0.000 0.000 0.275 25 L C -1.465 175.160 176.870 -0.408 0.000 1.220 25 L CA -1.413 53.258 54.840 -0.281 0.000 0.833 25 L CB -0.080 41.938 42.059 -0.068 0.000 1.102 25 L HN -0.037 nan 8.230 nan 0.000 0.490 26 P HA 0.114 nan 4.420 nan 0.000 0.302 26 P C -0.780 176.437 177.300 -0.139 0.000 1.301 26 P CA -0.490 62.377 63.100 -0.388 0.000 0.745 26 P CB 0.536 31.883 31.700 -0.589 0.000 1.331 27 E N -1.420 118.762 120.200 -0.030 0.000 2.277 27 E HA 0.556 4.906 4.350 0.000 0.000 0.274 27 E C 0.009 176.633 176.600 0.039 0.000 1.022 27 E CA -0.443 55.955 56.400 -0.003 0.000 0.853 27 E CB 0.973 30.661 29.700 -0.019 0.000 1.086 27 E HN 0.687 nan 8.360 nan 0.000 0.397 28 G N 1.425 110.203 108.800 -0.037 0.000 2.428 28 G HA2 0.135 4.095 3.960 0.000 0.000 0.304 28 G HA3 0.135 4.095 3.960 0.000 0.000 0.304 28 G C -1.185 173.652 174.900 -0.104 0.000 1.303 28 G CA -0.526 44.512 45.100 -0.103 0.000 0.825 28 G HN 0.533 nan 8.290 nan 0.000 0.484 29 D N -1.439 118.883 120.400 -0.129 0.000 2.500 29 D HA 0.354 4.994 4.640 0.000 0.000 0.217 29 D C 0.151 176.415 176.300 -0.061 0.000 1.159 29 D CA 0.136 54.083 54.000 -0.088 0.000 0.828 29 D CB 1.771 42.516 40.800 -0.093 0.000 1.039 29 D HN 0.390 nan 8.370 nan 0.000 0.512 30 V N 0.885 120.756 119.914 -0.071 0.000 2.612 30 V HA 0.424 4.544 4.120 0.000 0.000 0.301 30 V C -0.486 175.578 176.094 -0.050 0.000 1.059 30 V CA -0.727 61.536 62.300 -0.061 0.000 0.886 30 V CB 2.036 33.794 31.823 -0.110 0.000 1.007 30 V HN -0.075 nan 8.190 nan 0.000 0.426 31 T N 4.244 118.770 114.554 -0.047 0.000 2.767 31 T HA 0.619 4.969 4.350 0.000 0.000 0.284 31 T C -0.283 174.371 174.700 -0.077 0.000 0.973 31 T CA -0.382 61.686 62.100 -0.055 0.000 0.996 31 T CB 1.623 70.466 68.868 -0.042 0.000 0.927 31 T HN 0.381 nan 8.240 nan 0.000 0.456 32 V N 3.600 123.441 119.914 -0.121 0.000 2.448 32 V HA 0.257 4.377 4.120 0.000 0.000 0.295 32 V C -0.052 175.926 176.094 -0.193 0.000 1.025 32 V CA -1.042 61.174 62.300 -0.140 0.000 0.859 32 V CB 1.726 33.494 31.823 -0.092 0.000 0.988 32 V HN 0.835 nan 8.190 nan 0.000 0.431 33 D N 4.009 124.316 120.400 -0.155 0.000 2.348 33 D HA 0.115 4.755 4.640 0.000 0.000 0.259 33 D C 0.041 176.169 176.300 -0.287 0.000 1.296 33 D CA 0.214 54.127 54.000 -0.145 0.000 0.931 33 D CB 1.457 42.242 40.800 -0.025 0.000 1.067 33 D HN 0.232 nan 8.370 nan 0.000 0.503 34 V N 4.000 123.780 119.914 -0.224 0.000 2.572 34 V HA -0.064 4.056 4.120 0.000 0.000 0.291 34 V C 1.164 177.241 176.094 -0.029 0.000 1.039 34 V CA 0.163 62.358 62.300 -0.175 0.000 1.055 34 V CB 0.865 32.586 31.823 -0.171 0.000 0.969 34 V HN 0.557 nan 8.190 nan 0.000 0.482 35 H N 2.244 121.272 119.070 -0.070 0.000 2.750 35 H HA 0.234 4.790 4.556 0.000 0.000 0.263 35 H C -0.439 174.502 175.328 -0.646 0.000 0.964 35 H CA -0.415 55.435 56.048 -0.330 0.000 1.205 35 H CB 0.360 29.967 29.762 -0.258 0.000 1.454 35 H HN 0.645 nan 8.280 nan 0.000 0.503 36 W N -0.430 120.957 121.300 0.146 0.000 3.217 36 W HA 0.556 5.216 4.660 0.000 0.000 0.323 36 W C 0.024 176.612 176.519 0.115 0.000 1.216 36 W CA -0.457 56.952 57.345 0.107 0.000 1.194 36 W CB 1.697 31.213 29.460 0.094 0.000 1.397 36 W HN -0.215 nan 8.180 nan 0.000 0.537 37 S N 0.730 116.637 115.700 0.345 0.000 2.903 37 S HA 0.864 5.334 4.470 0.000 0.000 0.314 37 S C -0.795 173.932 174.600 0.212 0.000 1.177 37 S CA -0.086 58.264 58.200 0.249 0.000 0.859 37 S CB 1.186 64.493 63.200 0.179 0.000 1.265 37 S HN 0.776 nan 8.310 nan 0.000 0.584 38 S N -0.090 115.703 115.700 0.156 0.000 2.636 38 S HA 0.650 5.120 4.470 0.000 0.000 0.268 38 S C -2.133 172.525 174.600 0.096 0.000 1.159 38 S CA -0.857 57.417 58.200 0.122 0.000 0.815 38 S CB 0.536 63.815 63.200 0.132 0.000 1.130 38 S HN 0.620 nan 8.310 nan 0.000 0.471 39 L N 2.223 123.496 121.223 0.082 0.000 2.319 39 L HA 0.552 4.892 4.340 0.000 0.000 0.281 39 L C -0.159 176.768 176.870 0.095 0.000 1.005 39 L CA -0.729 54.159 54.840 0.080 0.000 0.828 39 L CB 1.382 43.488 42.059 0.078 0.000 1.227 39 L HN 0.665 nan 8.230 nan 0.000 0.415 40 N N 0.865 119.622 118.700 0.096 0.000 2.502 40 N HA 0.125 4.865 4.740 0.000 0.000 0.280 40 N C 0.516 176.107 175.510 0.135 0.000 1.223 40 N CA -0.643 52.479 53.050 0.120 0.000 0.966 40 N CB 1.332 39.886 38.487 0.112 0.000 1.203 40 N HN 0.464 nan 8.380 nan 0.000 0.565 41 Y N 1.128 121.453 120.300 0.041 0.000 2.151 41 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 41 Y C 2.435 178.354 175.900 0.032 0.000 1.166 41 Y CA 1.906 60.027 58.100 0.036 0.000 1.163 41 Y CB 0.097 38.574 38.460 0.027 0.000 0.974 41 Y HN 0.493 nan 8.280 nan 0.000 0.511 42 K N -0.134 120.350 120.400 0.139 0.000 2.097 42 K HA -0.177 4.143 4.320 0.000 0.000 0.205 42 K C 1.622 178.221 176.600 -0.002 0.000 1.050 42 K CA 1.611 57.936 56.287 0.063 0.000 0.938 42 K CB -0.194 32.349 32.500 0.072 0.000 0.718 42 K HN 0.406 nan 8.250 nan 0.000 0.442 43 D N 0.347 120.755 120.400 0.014 0.000 2.117 43 D HA -0.150 4.490 4.640 0.000 0.000 0.197 43 D C 1.721 178.005 176.300 -0.027 0.000 0.987 43 D CA 1.184 55.188 54.000 0.007 0.000 0.829 43 D CB -0.046 40.775 40.800 0.034 0.000 0.961 43 D HN 0.234 nan 8.370 nan 0.000 0.460 44 A N 0.741 123.519 122.820 -0.070 0.000 1.969 44 A HA -0.084 4.236 4.320 0.000 0.000 0.218 44 A C 2.398 179.885 177.584 -0.161 0.000 1.169 44 A CA 0.711 52.679 52.037 -0.115 0.000 0.635 44 A CB -0.628 18.270 19.000 -0.170 0.000 0.810 44 A HN 0.167 nan 8.150 nan 0.000 0.445 45 L N -0.946 120.148 121.223 -0.215 0.000 2.072 45 L HA -0.141 4.199 4.340 0.000 0.000 0.205 45 L C 3.100 179.936 176.870 -0.057 0.000 1.079 45 L CA 0.928 55.671 54.840 -0.163 0.000 0.752 45 L CB -0.509 41.460 42.059 -0.150 0.000 0.906 45 L HN 0.427 nan 8.230 nan 0.000 0.436 46 A N 0.408 123.208 122.820 -0.033 0.000 1.877 46 A HA -0.192 4.128 4.320 0.000 0.000 0.216 46 A C 2.188 179.794 177.584 0.036 0.000 1.186 46 A CA 1.654 53.698 52.037 0.011 0.000 0.620 46 A CB -0.674 18.328 19.000 0.003 0.000 0.822 46 A HN 0.350 nan 8.150 nan 0.000 0.443 47 I N 0.132 120.707 120.570 0.009 0.000 2.315 47 I HA -0.179 3.991 4.170 0.000 0.000 0.248 47 I C 2.509 178.631 176.117 0.008 0.000 1.117 47 I CA 1.722 63.030 61.300 0.015 0.000 1.404 47 I CB -0.239 37.764 38.000 0.005 0.000 1.071 47 I HN 0.528 nan 8.210 nan 0.000 0.419 48 T N -2.524 112.023 114.554 -0.011 0.000 3.081 48 T HA 0.248 4.598 4.350 0.000 0.000 0.255 48 T C 1.634 176.330 174.700 -0.007 0.000 1.113 48 T CA 0.467 62.556 62.100 -0.018 0.000 1.082 48 T CB 0.419 69.263 68.868 -0.039 0.000 0.939 48 T HN 0.494 nan 8.240 nan 0.000 0.506 49 G N 1.094 109.904 108.800 0.017 0.000 2.179 49 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 49 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 49 G C 0.052 174.965 174.900 0.022 0.000 0.977 49 G CA 0.176 45.297 45.100 0.036 0.000 0.641 49 G HN 0.641 nan 8.290 nan 0.000 0.533 50 K N 0.721 121.120 120.400 -0.002 0.000 2.326 50 K HA 0.538 4.858 4.320 0.000 0.000 0.275 50 K C 1.309 177.911 176.600 0.004 0.000 1.018 50 K CA 1.252 57.537 56.287 -0.003 0.000 0.962 50 K CB 0.595 33.082 32.500 -0.022 0.000 0.953 50 K HN 1.560 nan 8.250 nan 0.000 0.475 51 G N 2.044 110.852 108.800 0.015 0.000 2.692 51 G HA2 -0.315 3.646 3.960 0.000 0.000 0.248 51 G HA3 -0.315 3.646 3.960 0.000 0.000 0.248 51 G C -0.697 174.210 174.900 0.012 0.000 1.340 51 G CA -0.191 44.912 45.100 0.005 0.000 0.896 51 G HN 0.537 nan 8.290 nan 0.000 0.570 52 K N 0.237 120.636 120.400 -0.001 0.000 3.237 52 K HA 0.388 4.708 4.320 0.000 0.000 0.197 52 K C 1.608 178.209 176.600 0.002 0.000 1.133 52 K CA -0.726 55.571 56.287 0.017 0.000 0.944 52 K CB 0.288 32.790 32.500 0.003 0.000 0.952 52 K HN 0.349 nan 8.250 nan 0.000 0.515 53 I N 0.506 121.079 120.570 0.005 0.000 2.315 53 I HA -0.098 4.072 4.170 0.000 0.000 0.248 53 I C 0.800 176.894 176.117 -0.039 0.000 1.117 53 I CA 1.338 62.630 61.300 -0.013 0.000 1.404 53 I CB -0.213 37.783 38.000 -0.006 0.000 1.071 53 I HN 0.289 nan 8.210 nan 0.000 0.419 54 I N 0.390 120.928 120.570 -0.053 0.000 2.389 54 I HA 0.194 4.364 4.170 0.000 0.000 0.288 54 I C 0.983 176.952 176.117 -0.246 0.000 0.999 54 I CA -0.318 60.860 61.300 -0.204 0.000 1.129 54 I CB 1.947 39.759 38.000 -0.314 0.000 1.288 54 I HN -0.092 nan 8.210 nan 0.000 0.444 55 R N 2.772 123.134 120.500 -0.230 0.000 2.146 55 R HA 0.172 4.512 4.340 0.000 0.000 0.206 55 R C -0.050 176.149 176.300 -0.170 0.000 1.049 55 R CA 0.420 56.452 56.100 -0.113 0.000 1.029 55 R CB 0.000 30.277 30.300 -0.038 0.000 0.949 55 R HN 0.488 nan 8.270 nan 0.000 0.471 56 N N 0.452 118.982 118.700 -0.283 0.000 2.437 56 N HA 0.285 5.025 4.740 0.000 0.000 0.259 56 N C -1.416 173.913 175.510 -0.302 0.000 0.983 56 N CA -0.297 52.655 53.050 -0.163 0.000 0.937 56 N CB 0.915 39.373 38.487 -0.048 0.000 1.122 56 N HN -0.100 nan 8.380 nan 0.000 0.499 57 F N 1.799 121.795 119.950 0.078 0.000 2.470 57 F HA 0.564 5.091 4.527 0.000 0.000 0.329 57 F C -1.367 174.500 175.800 0.111 0.000 1.072 57 F CA -1.805 56.245 58.000 0.083 0.000 0.989 57 F CB 0.598 39.625 39.000 0.044 0.000 1.193 57 F HN 0.314 nan 8.300 nan 0.000 0.481 58 P HA 0.458 nan 4.420 nan 0.000 0.276 58 P C -1.295 176.156 177.300 0.251 0.000 1.252 58 P CA -0.430 62.855 63.100 0.307 0.000 0.802 58 P CB 1.319 33.144 31.700 0.208 0.000 1.035 59 M N 1.093 120.704 119.600 0.019 0.000 2.277 59 M HA 0.375 4.855 4.480 0.000 0.000 0.282 59 M C -1.621 174.418 176.300 -0.434 0.000 1.074 59 M CA -0.572 54.627 55.300 -0.167 0.000 0.954 59 M CB 1.125 33.634 32.600 -0.152 0.000 1.672 59 M HN 0.188 nan 8.290 nan 0.000 0.471 60 I N 8.119 128.189 120.570 -0.833 0.000 2.396 60 I HA 0.330 4.500 4.170 0.000 0.000 0.289 60 I C -1.936 174.060 176.117 -0.201 0.000 1.056 60 I CA -1.376 59.606 61.300 -0.531 0.000 1.365 60 I CB 0.719 38.356 38.000 -0.606 0.000 1.407 60 I HN 0.544 nan 8.210 nan 0.000 0.509 61 P HA 0.321 nan 4.420 nan 0.000 0.302 61 P C -0.273 177.037 177.300 0.017 0.000 1.307 61 P CA -0.221 62.861 63.100 -0.030 0.000 0.754 61 P CB 0.931 32.619 31.700 -0.020 0.000 1.298 62 G N -0.017 108.811 108.800 0.047 0.000 3.238 62 G HA2 -0.106 3.854 3.960 0.000 0.000 0.684 62 G HA3 -0.106 3.854 3.960 0.000 0.000 0.684 62 G C 0.471 175.443 174.900 0.120 0.000 1.156 62 G CA -0.061 45.091 45.100 0.086 0.000 1.048 62 G HN 0.670 nan 8.290 nan 0.000 0.462 63 I N -2.208 118.416 120.570 0.090 0.000 3.291 63 I HA 0.245 4.415 4.170 0.000 0.000 0.279 63 I C -0.417 175.737 176.117 0.061 0.000 1.294 63 I CA 0.374 61.715 61.300 0.068 0.000 1.428 63 I CB -0.003 38.014 38.000 0.028 0.000 1.070 63 I HN 0.158 nan 8.210 nan 0.000 0.478 64 D N 1.819 122.281 120.400 0.102 0.000 2.481 64 D HA 0.608 5.248 4.640 0.000 0.000 0.244 64 D C -0.783 175.637 176.300 0.200 0.000 1.057 64 D CA -0.074 53.970 54.000 0.073 0.000 0.848 64 D CB 2.304 43.166 40.800 0.102 0.000 1.388 64 D HN 0.218 nan 8.370 nan 0.000 0.475 65 F N -0.874 119.118 119.950 0.070 0.000 2.713 65 F HA 0.846 5.373 4.527 0.000 0.000 0.311 65 F C -1.864 173.959 175.800 0.037 0.000 1.141 65 F CA -1.265 56.775 58.000 0.066 0.000 0.939 65 F CB 1.228 40.257 39.000 0.049 0.000 1.325 65 F HN 0.368 nan 8.300 nan 0.000 0.453 66 A N 0.788 123.820 122.820 0.353 0.000 2.488 66 A HA 0.972 5.292 4.320 0.000 0.000 0.298 66 A C -0.548 177.165 177.584 0.215 0.000 1.044 66 A CA -0.119 52.042 52.037 0.207 0.000 0.693 66 A CB 1.261 20.328 19.000 0.111 0.000 1.272 66 A HN 2.191 nan 8.150 nan 0.000 0.402 67 G N -0.359 108.484 108.800 0.072 0.000 2.500 67 G HA2 0.593 4.553 3.960 0.000 0.000 0.299 67 G HA3 0.593 4.553 3.960 0.000 0.000 0.299 67 G C -1.007 173.779 174.900 -0.191 0.000 1.242 67 G CA 0.090 45.068 45.100 -0.204 0.000 0.859 67 G HN 0.947 nan 8.290 nan 0.000 0.481 68 T N 0.578 114.944 114.554 -0.313 0.000 2.823 68 T HA 0.535 4.885 4.350 0.000 0.000 0.279 68 T C 0.048 174.687 174.700 -0.102 0.000 0.998 68 T CA -0.299 61.723 62.100 -0.131 0.000 0.994 68 T CB 1.847 70.691 68.868 -0.041 0.000 0.960 68 T HN 0.511 nan 8.240 nan 0.000 0.448 69 V N 4.475 124.347 119.914 -0.070 0.000 2.485 69 V HA 0.110 4.230 4.120 0.000 0.000 0.287 69 V C 1.754 177.833 176.094 -0.026 0.000 1.022 69 V CA 0.136 62.398 62.300 -0.063 0.000 1.067 69 V CB 0.322 32.106 31.823 -0.064 0.000 0.967 69 V HN 0.791 nan 8.190 nan 0.000 0.479 70 R N 3.146 123.626 120.500 -0.033 0.000 2.051 70 R HA 0.020 4.360 4.340 0.000 0.000 0.225 70 R C 0.907 177.207 176.300 0.001 0.000 1.155 70 R CA 1.241 57.334 56.100 -0.012 0.000 0.945 70 R CB 0.219 30.505 30.300 -0.023 0.000 0.840 70 R HN 0.687 nan 8.270 nan 0.000 0.432 71 T N -1.218 113.331 114.554 -0.007 0.000 2.901 71 T HA 0.438 4.788 4.350 0.000 0.000 0.293 71 T C -1.752 172.951 174.700 0.005 0.000 1.084 71 T CA -0.476 61.626 62.100 0.003 0.000 1.008 71 T CB 1.723 70.588 68.868 -0.004 0.000 1.170 71 T HN 0.183 nan 8.240 nan 0.000 0.509 72 S N 0.685 116.397 115.700 0.020 0.000 2.582 72 S HA 0.283 4.753 4.470 0.000 0.000 0.287 72 S C -0.303 174.316 174.600 0.031 0.000 1.146 72 S CA -0.564 57.658 58.200 0.037 0.000 0.941 72 S CB 0.993 64.243 63.200 0.085 0.000 1.115 72 S HN 0.755 nan 8.310 nan 0.000 0.458 73 E N 1.988 122.198 120.200 0.017 0.000 2.498 73 E HA 0.112 4.462 4.350 0.000 0.000 0.203 73 E C -0.536 176.068 176.600 0.007 0.000 1.013 73 E CA -0.341 56.062 56.400 0.004 0.000 0.927 73 E CB 0.400 30.090 29.700 -0.016 0.000 1.012 73 E HN 0.492 nan 8.360 nan 0.000 0.482 74 D N 2.518 122.942 120.400 0.039 0.000 2.317 74 D HA 0.091 4.731 4.640 0.000 0.000 0.234 74 D C -1.563 174.755 176.300 0.029 0.000 1.112 74 D CA -2.309 51.718 54.000 0.045 0.000 0.840 74 D CB 1.832 42.717 40.800 0.140 0.000 1.078 74 D HN -0.137 nan 8.370 nan 0.000 0.486 75 P HA 0.009 nan 4.420 nan 0.000 0.237 75 P C 0.772 178.007 177.300 -0.108 0.000 1.178 75 P CA 0.300 63.377 63.100 -0.038 0.000 0.766 75 P CB 0.391 32.067 31.700 -0.040 0.000 0.876 76 R N -1.151 119.193 120.500 -0.260 0.000 2.323 76 R HA 0.134 4.474 4.340 0.000 0.000 0.198 76 R C -0.101 175.719 176.300 -0.800 0.000 0.988 76 R CA 0.479 56.255 56.100 -0.540 0.000 1.041 76 R CB -0.236 29.596 30.300 -0.781 0.000 0.926 76 R HN 0.202 nan 8.270 nan 0.000 0.476 77 F N 0.164 120.086 119.950 -0.046 0.000 2.562 77 F HA 0.236 4.763 4.527 0.000 0.000 0.319 77 F C 0.049 175.800 175.800 -0.081 0.000 1.154 77 F CA -1.687 56.238 58.000 -0.125 0.000 0.931 77 F CB 1.079 40.011 39.000 -0.113 0.000 1.198 77 F HN 0.018 nan 8.300 nan 0.000 0.444 78 H N 0.558 119.720 119.070 0.154 0.000 2.496 78 H HA 0.847 5.403 4.556 0.000 0.000 0.342 78 H C -0.276 175.102 175.328 0.085 0.000 1.170 78 H CA -1.362 54.739 56.048 0.087 0.000 1.274 78 H CB 0.762 30.553 29.762 0.048 0.000 1.538 78 H HN 0.751 nan 8.280 nan 0.000 0.542 79 A N 0.801 123.728 122.820 0.178 0.000 2.477 79 A HA 0.445 4.765 4.320 0.000 0.000 0.246 79 A C 1.604 179.286 177.584 0.163 0.000 1.078 79 A CA 0.324 52.428 52.037 0.112 0.000 0.770 79 A CB -1.189 17.861 19.000 0.083 0.000 1.011 79 A HN 1.640 nan 8.150 nan 0.000 0.494 80 G N 0.462 109.323 108.800 0.102 0.000 2.217 80 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 80 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 80 G C 0.416 175.382 174.900 0.110 0.000 0.990 80 G CA 0.494 45.665 45.100 0.118 0.000 0.627 80 G HN 1.152 nan 8.290 nan 0.000 0.522 81 Q N 1.101 120.919 119.800 0.029 0.000 2.314 81 Q HA 0.404 4.744 4.340 0.000 0.000 0.258 81 Q C -0.106 175.869 176.000 -0.041 0.000 0.954 81 Q CA -0.323 55.436 55.803 -0.075 0.000 0.890 81 Q CB 0.391 28.852 28.738 -0.461 0.000 1.210 81 Q HN 0.426 nan 8.270 nan 0.000 0.410 82 E N 2.673 122.868 120.200 -0.007 0.000 2.324 82 E HA 0.173 4.524 4.350 0.000 0.000 0.271 82 E C -0.493 176.077 176.600 -0.050 0.000 1.028 82 E CA -0.051 56.339 56.400 -0.017 0.000 0.890 82 E CB 1.123 30.827 29.700 0.007 0.000 1.004 82 E HN 0.474 nan 8.360 nan 0.000 0.431 83 V N 0.375 120.240 119.914 -0.081 0.000 3.102 83 V HA 0.732 4.852 4.120 0.000 0.000 0.312 83 V C -0.676 175.325 176.094 -0.155 0.000 1.135 83 V CA -1.130 61.089 62.300 -0.135 0.000 1.022 83 V CB 1.688 33.369 31.823 -0.235 0.000 1.056 83 V HN 0.527 nan 8.190 nan 0.000 0.436 84 L N 0.810 121.877 121.223 -0.261 0.000 2.303 84 L HA 0.982 5.322 4.340 0.000 0.000 0.256 84 L C -1.025 175.572 176.870 -0.455 0.000 1.034 84 L CA -0.966 53.663 54.840 -0.350 0.000 0.832 84 L CB 2.009 43.788 42.059 -0.467 0.000 1.403 84 L HN 0.922 nan 8.230 nan 0.000 0.419 85 L N 0.647 121.512 121.223 -0.596 0.000 2.526 85 L HA 0.825 5.166 4.340 0.000 0.000 0.263 85 L C -1.262 175.390 176.870 -0.363 0.000 0.943 85 L CA 0.162 54.672 54.840 -0.550 0.000 0.859 85 L CB 2.319 43.768 42.059 -1.017 0.000 1.313 85 L HN 1.077 nan 8.230 nan 0.000 0.406 86 T N 1.185 115.624 114.554 -0.192 0.000 2.886 86 T HA 0.852 5.202 4.350 0.000 0.000 0.292 86 T C 0.228 174.802 174.700 -0.210 0.000 1.012 86 T CA 0.077 62.074 62.100 -0.172 0.000 0.982 86 T CB 1.766 70.519 68.868 -0.192 0.000 1.018 86 T HN 1.590 nan 8.240 nan 0.000 0.451 87 G N 2.155 110.851 108.800 -0.174 0.000 2.525 87 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 87 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 87 G C 0.034 174.791 174.900 -0.238 0.000 1.238 87 G CA 0.460 45.404 45.100 -0.260 0.000 0.926 87 G HN 1.740 nan 8.290 nan 0.000 0.574 88 W N -0.893 120.207 121.300 -0.334 0.000 3.834 88 W HA -0.015 4.645 4.660 0.000 0.000 0.320 88 W C 1.978 178.051 176.519 -0.743 0.000 1.201 88 W CA 1.749 58.710 57.345 -0.640 0.000 0.701 88 W CB -1.670 27.121 29.460 -1.114 0.000 2.264 88 W HN 2.718 nan 8.180 nan 0.000 1.413 89 G N -1.994 106.660 108.800 -0.244 0.000 2.199 89 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 89 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 89 G C 0.160 175.001 174.900 -0.098 0.000 0.982 89 G CA -0.191 44.807 45.100 -0.170 0.000 0.632 89 G HN 0.576 nan 8.290 nan 0.000 0.529 90 V N 0.828 120.669 119.914 -0.122 0.000 2.655 90 V HA 0.445 4.565 4.120 0.000 0.000 0.300 90 V C 1.971 178.126 176.094 0.101 0.000 1.044 90 V CA 1.552 63.906 62.300 0.091 0.000 1.095 90 V CB 0.836 32.763 31.823 0.173 0.000 0.952 90 V HN 2.000 nan 8.190 nan 0.000 0.485 91 G N 3.274 112.164 108.800 0.150 0.000 2.184 91 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 91 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 91 G C 0.439 175.363 174.900 0.041 0.000 0.975 91 G CA 0.744 45.897 45.100 0.088 0.000 0.642 91 G HN 0.753 nan 8.290 nan 0.000 0.536 92 E N -0.849 119.376 120.200 0.041 0.000 3.249 92 E HA 0.095 4.445 4.350 0.000 0.000 0.184 92 E C 1.728 178.329 176.600 0.001 0.000 1.163 92 E CA 0.272 56.672 56.400 0.000 0.000 1.353 92 E CB -0.012 29.681 29.700 -0.012 0.000 1.466 92 E HN 0.536 nan 8.360 nan 0.000 0.502 93 N N 0.131 118.859 118.700 0.047 0.000 2.200 93 N HA 0.042 4.782 4.740 0.000 0.000 0.224 93 N C -0.426 175.195 175.510 0.184 0.000 1.179 93 N CA -0.027 53.066 53.050 0.071 0.000 0.877 93 N CB 0.641 39.159 38.487 0.052 0.000 1.072 93 N HN 0.050 nan 8.380 nan 0.000 0.519 94 H N -0.472 118.665 119.070 0.113 0.000 3.026 94 H HA 0.197 4.753 4.556 0.000 0.000 0.352 94 H C -1.309 174.202 175.328 0.304 0.000 1.090 94 H CA -0.608 55.558 56.048 0.195 0.000 1.268 94 H CB 0.726 30.610 29.762 0.203 0.000 1.816 94 H HN 0.016 nan 8.280 nan 0.000 0.518 95 W N 3.904 125.051 121.300 -0.254 0.000 2.409 95 W HA 0.269 4.929 4.660 0.000 0.000 0.338 95 W C 1.028 177.582 176.519 0.058 0.000 1.273 95 W CA 1.195 58.479 57.345 -0.100 0.000 1.299 95 W CB 0.054 29.422 29.460 -0.152 0.000 1.192 95 W HN 0.724 nan 8.180 nan 0.000 0.565 96 G N 1.177 110.102 108.800 0.208 0.000 2.890 96 G HA2 0.498 4.458 3.960 0.000 0.000 0.189 96 G HA3 0.498 4.458 3.960 0.000 0.000 0.189 96 G C 0.691 175.682 174.900 0.152 0.000 1.342 96 G CA -0.246 44.985 45.100 0.218 0.000 1.026 96 G HN 0.603 nan 8.290 nan 0.000 0.579 97 G N -1.073 107.856 108.800 0.216 0.000 3.088 97 G HA2 0.236 4.196 3.960 0.000 0.000 0.217 97 G HA3 0.236 4.196 3.960 0.000 0.000 0.217 97 G C 0.603 175.556 174.900 0.089 0.000 1.159 97 G CA -0.268 44.959 45.100 0.211 0.000 0.760 97 G HN 0.273 nan 8.290 nan 0.000 0.550 98 L N 1.812 123.062 121.223 0.045 0.000 2.480 98 L HA 0.600 4.940 4.340 0.000 0.000 0.243 98 L C 0.363 177.204 176.870 -0.047 0.000 1.315 98 L CA -0.219 54.625 54.840 0.006 0.000 1.231 98 L CB -0.038 42.022 42.059 0.003 0.000 1.444 98 L HN 0.173 nan 8.230 nan 0.000 0.409 99 A N 0.311 123.097 122.820 -0.057 0.000 2.583 99 A HA 0.353 4.673 4.320 0.000 0.000 0.292 99 A C 0.302 177.833 177.584 -0.087 0.000 1.045 99 A CA -0.633 51.355 52.037 -0.081 0.000 0.672 99 A CB 0.875 19.819 19.000 -0.095 0.000 1.283 99 A HN 0.418 nan 8.150 nan 0.000 0.419 100 E N 0.052 120.208 120.200 -0.074 0.000 2.347 100 E HA -0.057 4.293 4.350 0.000 0.000 0.196 100 E C 0.080 176.629 176.600 -0.085 0.000 1.008 100 E CA 0.860 57.221 56.400 -0.065 0.000 0.852 100 E CB 0.198 29.870 29.700 -0.046 0.000 0.783 100 E HN 0.526 nan 8.360 nan 0.000 0.505 101 Q N -0.608 119.131 119.800 -0.102 0.000 2.359 101 Q HA 0.638 4.978 4.340 0.000 0.000 0.274 101 Q C -1.557 174.344 176.000 -0.164 0.000 1.074 101 Q CA -0.655 55.074 55.803 -0.124 0.000 0.810 101 Q CB 2.614 31.319 28.738 -0.054 0.000 1.342 101 Q HN 0.040 nan 8.270 nan 0.000 0.427 102 A N 2.125 124.788 122.820 -0.261 0.000 2.427 102 A HA 0.686 5.006 4.320 0.000 0.000 0.298 102 A C -1.395 176.126 177.584 -0.105 0.000 1.036 102 A CA -0.620 51.276 52.037 -0.235 0.000 0.701 102 A CB 1.573 20.186 19.000 -0.644 0.000 1.250 102 A HN 0.698 nan 8.150 nan 0.000 0.412 103 R N 1.581 122.109 120.500 0.047 0.000 2.343 103 R HA 0.719 5.059 4.340 0.000 0.000 0.320 103 R C -0.879 175.568 176.300 0.245 0.000 0.956 103 R CA -0.280 55.868 56.100 0.081 0.000 0.836 103 R CB 1.253 31.576 30.300 0.039 0.000 1.151 103 R HN 1.125 nan 8.270 nan 0.000 0.450 104 V N -0.350 119.651 119.914 0.145 0.000 3.202 104 V HA 0.542 4.662 4.120 0.000 0.000 0.306 104 V C -1.085 174.835 176.094 -0.289 0.000 1.283 104 V CA -1.370 60.978 62.300 0.080 0.000 1.065 104 V CB 1.931 33.969 31.823 0.358 0.000 1.079 104 V HN 0.671 nan 8.190 nan 0.000 0.448 105 K N 0.737 120.619 120.400 -0.863 0.000 2.270 105 K HA 0.410 4.730 4.320 0.000 0.000 0.276 105 K C 1.308 177.563 176.600 -0.575 0.000 1.023 105 K CA 0.203 55.934 56.287 -0.926 0.000 0.955 105 K CB 1.331 32.836 32.500 -1.657 0.000 0.975 105 K HN 1.032 nan 8.250 nan 0.000 0.471 106 G N 2.365 110.976 108.800 -0.315 0.000 2.448 106 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 106 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 106 G C 0.808 175.692 174.900 -0.027 0.000 1.127 106 G CA 0.550 45.612 45.100 -0.063 0.000 0.766 106 G HN 0.607 nan 8.290 nan 0.000 0.552 107 D N -0.057 120.198 120.400 -0.243 0.000 2.263 107 D HA -0.073 4.567 4.640 0.000 0.000 0.208 107 D C 1.774 177.927 176.300 -0.245 0.000 0.971 107 D CA 0.545 54.404 54.000 -0.236 0.000 0.867 107 D CB -0.126 40.464 40.800 -0.349 0.000 0.929 107 D HN 0.491 nan 8.370 nan 0.000 0.492 108 W N 0.826 121.845 121.300 -0.468 0.000 2.905 108 W HA 0.234 4.894 4.660 0.000 0.000 0.251 108 W C 0.771 177.210 176.519 -0.132 0.000 1.305 108 W CA -0.380 56.622 57.345 -0.572 0.000 1.465 108 W CB -0.753 28.496 29.460 -0.352 0.000 1.122 108 W HN -0.082 nan 8.180 nan 0.000 0.659 109 L N 0.169 121.426 121.223 0.057 0.000 2.421 109 L HA 0.420 4.760 4.340 0.000 0.000 0.263 109 L C -0.010 176.901 176.870 0.068 0.000 1.122 109 L CA -0.718 54.084 54.840 -0.063 0.000 0.804 109 L CB 1.102 42.893 42.059 -0.447 0.000 1.150 109 L HN -0.524 nan 8.230 nan 0.000 0.457 110 V N 1.525 121.420 119.914 -0.031 0.000 2.483 110 V HA 0.430 4.550 4.120 0.000 0.000 0.297 110 V C 0.250 176.332 176.094 -0.020 0.000 1.027 110 V CA -0.886 61.418 62.300 0.006 0.000 0.855 110 V CB 1.572 33.310 31.823 -0.141 0.000 0.995 110 V HN 0.873 nan 8.190 nan 0.000 0.424 111 A N 5.202 128.113 122.820 0.153 0.000 2.540 111 A HA 0.387 4.707 4.320 0.000 0.000 0.239 111 A C 0.289 177.856 177.584 -0.029 0.000 1.061 111 A CA -0.137 51.979 52.037 0.132 0.000 0.758 111 A CB -0.142 18.946 19.000 0.146 0.000 0.991 111 A HN 0.947 nan 8.150 nan 0.000 0.502 112 M N 3.947 123.515 119.600 -0.054 0.000 2.408 112 M HA 0.140 4.620 4.480 0.000 0.000 0.363 112 M C -2.026 174.236 176.300 -0.064 0.000 1.636 112 M CA -1.301 53.938 55.300 -0.102 0.000 1.029 112 M CB -0.465 32.097 32.600 -0.063 0.000 2.068 112 M HN 0.375 nan 8.290 nan 0.000 0.466 113 P HA -0.030 nan 4.420 nan 0.000 0.265 113 P C -0.956 176.352 177.300 0.012 0.000 1.193 113 P CA 0.080 63.177 63.100 -0.006 0.000 0.765 113 P CB 0.308 32.030 31.700 0.036 0.000 0.823 114 Q N 1.476 121.295 119.800 0.032 0.000 2.283 114 Q HA 0.199 4.539 4.340 0.000 0.000 0.301 114 Q C 1.269 177.291 176.000 0.037 0.000 1.063 114 Q CA 1.402 57.224 55.803 0.032 0.000 0.952 114 Q CB -0.163 28.598 28.738 0.037 0.000 1.166 114 Q HN 0.868 nan 8.270 nan 0.000 0.381 115 G N 2.336 111.150 108.800 0.023 0.000 2.141 115 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 115 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 115 G C -0.415 174.487 174.900 0.004 0.000 0.982 115 G CA -0.318 44.795 45.100 0.021 0.000 0.662 115 G HN 0.461 nan 8.290 nan 0.000 0.527 116 L N 0.819 122.035 121.223 -0.012 0.000 2.434 116 L HA 0.595 4.935 4.340 0.000 0.000 0.260 116 L C -0.780 176.048 176.870 -0.069 0.000 0.983 116 L CA -0.244 54.571 54.840 -0.042 0.000 0.820 116 L CB 2.077 44.137 42.059 0.002 0.000 1.361 116 L HN 0.424 nan 8.230 nan 0.000 0.410 117 D N 1.164 121.500 120.400 -0.107 0.000 2.553 117 D HA 0.543 5.183 4.640 0.000 0.000 0.249 117 D C 0.667 176.900 176.300 -0.112 0.000 1.062 117 D CA -0.171 53.775 54.000 -0.090 0.000 1.085 117 D CB 1.357 42.108 40.800 -0.081 0.000 1.350 117 D HN 0.453 nan 8.370 nan 0.000 0.575 118 A N -0.300 122.488 122.820 -0.054 0.000 1.940 118 A HA -0.194 4.126 4.320 0.000 0.000 0.219 118 A C 2.121 179.580 177.584 -0.209 0.000 1.176 118 A CA 1.705 53.736 52.037 -0.011 0.000 0.631 118 A CB -0.760 18.378 19.000 0.231 0.000 0.814 118 A HN 0.577 nan 8.150 nan 0.000 0.446 119 R N -0.153 120.018 120.500 -0.548 0.000 2.061 119 R HA -0.119 4.221 4.340 0.000 0.000 0.230 119 R C 2.116 178.129 176.300 -0.478 0.000 1.140 119 R CA 1.840 57.312 56.100 -1.047 0.000 0.940 119 R CB -0.293 29.308 30.300 -1.165 0.000 0.839 119 R HN 0.496 nan 8.270 nan 0.000 0.429 120 K N -0.102 120.100 120.400 -0.329 0.000 2.152 120 K HA -0.105 4.215 4.320 0.000 0.000 0.206 120 K C 2.016 178.666 176.600 0.082 0.000 1.048 120 K CA 1.323 57.503 56.287 -0.178 0.000 0.933 120 K CB -0.120 32.107 32.500 -0.455 0.000 0.721 120 K HN 0.242 nan 8.250 nan 0.000 0.447 121 A N 0.824 123.648 122.820 0.007 0.000 1.972 121 A HA -0.138 4.183 4.320 0.000 0.000 0.219 121 A C 1.997 179.691 177.584 0.183 0.000 1.169 121 A CA 1.342 53.428 52.037 0.080 0.000 0.635 121 A CB -0.206 18.702 19.000 -0.153 0.000 0.810 121 A HN 0.135 nan 8.150 nan 0.000 0.446 122 M N -0.946 118.714 119.600 0.100 0.000 2.476 122 M HA 0.211 4.692 4.480 0.000 0.000 0.262 122 M C 1.929 178.324 176.300 0.160 0.000 1.111 122 M CA 0.569 55.958 55.300 0.148 0.000 1.127 122 M CB -0.832 31.869 32.600 0.168 0.000 1.376 122 M HN 0.392 nan 8.290 nan 0.000 0.465 123 I N 0.249 120.905 120.570 0.143 0.000 2.226 123 I HA -0.319 3.851 4.170 0.000 0.000 0.245 123 I C 2.207 178.488 176.117 0.275 0.000 1.100 123 I CA 1.300 62.711 61.300 0.186 0.000 1.374 123 I CB -0.231 37.915 38.000 0.243 0.000 1.057 123 I HN 0.179 nan 8.210 nan 0.000 0.413 124 I N 0.072 120.849 120.570 0.347 0.000 2.110 124 I HA -0.093 4.077 4.170 0.000 0.000 0.236 124 I C 1.665 177.937 176.117 0.258 0.000 1.068 124 I CA 1.116 62.609 61.300 0.323 0.000 1.333 124 I CB -1.059 37.177 38.000 0.394 0.000 1.054 124 I HN 0.425 nan 8.210 nan 0.000 0.402 125 G N 0.361 109.353 108.800 0.321 0.000 2.633 125 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 125 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 125 G C 0.625 175.648 174.900 0.205 0.000 1.310 125 G CA 0.261 45.514 45.100 0.256 0.000 0.914 125 G HN 0.228 nan 8.290 nan 0.000 0.569 126 T N 1.053 115.695 114.554 0.148 0.000 2.788 126 T HA 0.082 4.432 4.350 0.000 0.000 0.268 126 T C 2.844 177.619 174.700 0.124 0.000 1.044 126 T CA 2.717 64.897 62.100 0.133 0.000 1.139 126 T CB -0.557 68.362 68.868 0.085 0.000 0.867 126 T HN 1.376 nan 8.240 nan 0.000 0.454 127 A N 1.011 123.891 122.820 0.099 0.000 1.898 127 A HA 0.166 4.486 4.320 0.000 0.000 0.216 127 A C 2.569 180.161 177.584 0.014 0.000 1.181 127 A CA 1.764 53.837 52.037 0.060 0.000 0.620 127 A CB -1.151 17.900 19.000 0.084 0.000 0.819 127 A HN 0.509 nan 8.150 nan 0.000 0.442 128 G N -1.524 107.296 108.800 0.034 0.000 2.403 128 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 128 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 128 G C 1.422 176.226 174.900 -0.159 0.000 1.154 128 G CA 0.967 46.035 45.100 -0.054 0.000 0.784 128 G HN 0.443 nan 8.290 nan 0.000 0.538 129 F N 2.334 122.074 119.950 -0.349 0.000 2.126 129 F HA -0.111 4.416 4.527 0.000 0.000 0.299 129 F C 2.739 178.331 175.800 -0.346 0.000 1.096 129 F CA 2.123 59.802 58.000 -0.534 0.000 1.255 129 F CB -0.545 38.130 39.000 -0.541 0.000 0.997 129 F HN 0.101 nan 8.300 nan 0.000 0.479 130 T N 0.474 114.882 114.554 -0.243 0.000 2.821 130 T HA -0.090 4.260 4.350 0.000 0.000 0.267 130 T C 2.219 176.745 174.700 -0.290 0.000 1.046 130 T CA 1.222 63.149 62.100 -0.287 0.000 1.139 130 T CB -0.740 68.057 68.868 -0.119 0.000 0.871 130 T HN 0.366 nan 8.240 nan 0.000 0.454 131 A N 1.210 123.889 122.820 -0.235 0.000 1.902 131 A HA -0.091 4.229 4.320 0.000 0.000 0.217 131 A C 2.223 179.642 177.584 -0.275 0.000 1.181 131 A CA 1.785 53.685 52.037 -0.229 0.000 0.623 131 A CB -0.628 18.251 19.000 -0.203 0.000 0.818 131 A HN 0.412 nan 8.150 nan 0.000 0.443 132 M N -0.272 119.129 119.600 -0.332 0.000 2.132 132 M HA 0.011 4.491 4.480 0.000 0.000 0.263 132 M C 1.830 177.922 176.300 -0.347 0.000 1.065 132 M CA 1.448 56.549 55.300 -0.332 0.000 1.122 132 M CB -0.592 31.785 32.600 -0.371 0.000 1.365 132 M HN 0.363 nan 8.290 nan 0.000 0.411 133 L N -1.268 119.680 121.223 -0.458 0.000 2.131 133 L HA -0.279 4.061 4.340 0.000 0.000 0.210 133 L C 2.388 179.094 176.870 -0.273 0.000 1.092 133 L CA 0.947 55.545 54.840 -0.402 0.000 0.759 133 L CB -0.814 40.941 42.059 -0.508 0.000 0.903 133 L HN 0.415 nan 8.230 nan 0.000 0.435 134 C N -1.315 117.830 119.300 -0.258 0.000 2.446 134 C HA -0.092 4.368 4.460 0.000 0.000 0.277 134 C C 2.802 177.670 174.990 -0.203 0.000 1.275 134 C CA 0.256 59.148 59.018 -0.209 0.000 1.727 134 C CB -0.393 27.225 27.740 -0.203 0.000 2.010 134 C HN 0.328 nan 8.230 nan 0.000 0.486 135 V N 0.749 120.532 119.914 -0.219 0.000 2.343 135 V HA -0.287 3.833 4.120 0.000 0.000 0.247 135 V C 2.347 178.343 176.094 -0.164 0.000 1.051 135 V CA 2.082 64.254 62.300 -0.214 0.000 1.036 135 V CB -0.536 31.166 31.823 -0.202 0.000 0.654 135 V HN 0.547 nan 8.190 nan 0.000 0.451 136 M N -0.422 119.084 119.600 -0.157 0.000 2.229 136 M HA -0.109 4.371 4.480 0.000 0.000 0.264 136 M C 2.254 178.494 176.300 -0.101 0.000 1.063 136 M CA 1.887 57.116 55.300 -0.118 0.000 1.114 136 M CB -0.458 32.061 32.600 -0.136 0.000 1.387 136 M HN 0.386 nan 8.290 nan 0.000 0.420 137 A N 0.266 123.014 122.820 -0.120 0.000 1.930 137 A HA -0.103 4.217 4.320 0.000 0.000 0.217 137 A C 2.062 179.598 177.584 -0.080 0.000 1.175 137 A CA 1.248 53.227 52.037 -0.096 0.000 0.627 137 A CB -0.853 18.083 19.000 -0.107 0.000 0.815 137 A HN 0.450 nan 8.150 nan 0.000 0.443 138 L N -0.780 120.381 121.223 -0.104 0.000 2.083 138 L HA -0.209 4.132 4.340 0.000 0.000 0.209 138 L C 2.572 179.418 176.870 -0.041 0.000 1.083 138 L CA 1.667 56.451 54.840 -0.094 0.000 0.752 138 L CB -0.625 41.329 42.059 -0.176 0.000 0.899 138 L HN 0.482 nan 8.230 nan 0.000 0.433 139 E N -0.012 120.168 120.200 -0.032 0.000 2.072 139 E HA -0.208 4.142 4.350 0.000 0.000 0.191 139 E C 1.694 178.296 176.600 0.003 0.000 0.985 139 E CA 1.151 57.559 56.400 0.013 0.000 0.801 139 E CB -0.015 29.692 29.700 0.013 0.000 0.750 139 E HN 0.422 nan 8.360 nan 0.000 0.452 140 D N 0.367 120.757 120.400 -0.018 0.000 2.218 140 D HA -0.112 4.528 4.640 0.000 0.000 0.204 140 D C 1.422 177.717 176.300 -0.007 0.000 0.976 140 D CA 1.021 55.012 54.000 -0.014 0.000 0.853 140 D CB -0.078 40.706 40.800 -0.026 0.000 0.939 140 D HN 0.152 nan 8.370 nan 0.000 0.481 141 A N -0.508 122.307 122.820 -0.009 0.000 2.251 141 A HA 0.442 4.762 4.320 0.000 0.000 0.209 141 A C 1.703 179.295 177.584 0.013 0.000 1.187 141 A CA 0.839 52.874 52.037 -0.002 0.000 0.823 141 A CB -0.239 18.755 19.000 -0.011 0.000 0.846 141 A HN 0.210 nan 8.150 nan 0.000 0.486 142 G N -1.165 107.648 108.800 0.021 0.000 2.143 142 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 142 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 142 G C 0.128 175.060 174.900 0.054 0.000 0.991 142 G CA 0.174 45.294 45.100 0.034 0.000 0.689 142 G HN 0.832 nan 8.290 nan 0.000 0.522 143 V N 1.083 121.038 119.914 0.068 0.000 2.427 143 V HA 0.504 4.624 4.120 0.000 0.000 0.268 143 V C 0.932 177.165 176.094 0.231 0.000 1.046 143 V CA 0.031 62.401 62.300 0.117 0.000 0.970 143 V CB 0.602 32.472 31.823 0.078 0.000 1.001 143 V HN 0.473 nan 8.190 nan 0.000 0.476 144 R N 4.845 125.456 120.500 0.186 0.000 2.873 144 R HA 0.442 4.782 4.340 0.000 0.000 0.264 144 R C -1.976 174.301 176.300 -0.039 0.000 1.026 144 R CA -1.935 54.205 56.100 0.067 0.000 1.002 144 R CB 0.935 31.224 30.300 -0.018 0.000 1.174 144 R HN 0.255 nan 8.270 nan 0.000 0.488 145 P HA -0.245 nan 4.420 nan 0.000 0.216 145 P C 0.852 178.083 177.300 -0.115 0.000 1.150 145 P CA 1.247 64.094 63.100 -0.422 0.000 0.843 145 P CB 0.202 31.560 31.700 -0.570 0.000 0.787 146 Q N -0.912 118.832 119.800 -0.094 0.000 2.488 146 Q HA -0.116 4.224 4.340 0.000 0.000 0.211 146 Q C 0.634 176.636 176.000 0.004 0.000 0.967 146 Q CA 1.212 56.992 55.803 -0.038 0.000 0.926 146 Q CB -0.796 27.917 28.738 -0.042 0.000 0.992 146 Q HN 0.262 nan 8.270 nan 0.000 0.506 147 D N 1.148 121.567 120.400 0.032 0.000 2.277 147 D HA 0.150 4.790 4.640 0.000 0.000 0.208 147 D C 0.980 177.326 176.300 0.076 0.000 0.962 147 D CA 1.388 55.424 54.000 0.060 0.000 0.865 147 D CB 0.525 41.374 40.800 0.083 0.000 0.939 147 D HN 0.487 nan 8.370 nan 0.000 0.510 148 G N 0.039 108.896 108.800 0.095 0.000 2.325 148 G HA2 -0.089 3.871 3.960 0.000 0.000 0.285 148 G HA3 -0.089 3.871 3.960 0.000 0.000 0.285 148 G C -1.308 173.693 174.900 0.170 0.000 1.303 148 G CA -0.971 44.196 45.100 0.111 0.000 0.970 148 G HN 0.029 nan 8.290 nan 0.000 0.490 149 E N -0.176 120.150 120.200 0.211 0.000 2.354 149 E HA 0.407 4.758 4.350 0.000 0.000 0.269 149 E C -0.108 176.661 176.600 0.282 0.000 1.036 149 E CA -0.339 56.227 56.400 0.277 0.000 0.876 149 E CB 1.083 31.019 29.700 0.394 0.000 1.009 149 E HN 0.300 nan 8.360 nan 0.000 0.416 150 I N 2.800 123.446 120.570 0.128 0.000 2.354 150 I HA 0.188 4.358 4.170 0.000 0.000 0.292 150 I C 0.045 176.012 176.117 -0.251 0.000 0.989 150 I CA -0.633 60.634 61.300 -0.055 0.000 1.188 150 I CB 1.096 39.008 38.000 -0.147 0.000 1.342 150 I HN 0.246 nan 8.210 nan 0.000 0.457 151 V N 7.979 127.559 119.914 -0.555 0.000 2.481 151 V HA 0.524 4.644 4.120 0.000 0.000 0.286 151 V C -0.373 175.399 176.094 -0.538 0.000 1.042 151 V CA -0.321 61.471 62.300 -0.845 0.000 0.928 151 V CB 1.989 32.746 31.823 -1.777 0.000 0.986 151 V HN 0.459 nan 8.190 nan 0.000 0.462 152 V N 6.227 125.882 119.914 -0.432 0.000 2.444 152 V HA 0.506 4.626 4.120 0.000 0.000 0.294 152 V C 0.258 176.158 176.094 -0.323 0.000 1.022 152 V CA -0.273 61.834 62.300 -0.322 0.000 0.850 152 V CB 1.951 33.631 31.823 -0.238 0.000 0.992 152 V HN 1.042 nan 8.190 nan 0.000 0.426 153 T N 0.541 114.913 114.554 -0.303 0.000 2.927 153 T HA 0.614 4.964 4.350 0.000 0.000 0.281 153 T C 0.971 175.549 174.700 -0.203 0.000 0.998 153 T CA 0.114 62.037 62.100 -0.294 0.000 1.019 153 T CB 1.540 70.221 68.868 -0.311 0.000 1.061 153 T HN 1.851 nan 8.240 nan 0.000 0.518 154 G N 0.281 108.978 108.800 -0.173 0.000 2.395 154 G HA2 -0.074 3.886 3.960 0.000 0.000 0.300 154 G HA3 -0.074 3.886 3.960 0.000 0.000 0.300 154 G C 0.947 175.801 174.900 -0.077 0.000 0.998 154 G CA 0.247 45.280 45.100 -0.111 0.000 1.046 154 G HN 1.451 nan 8.290 nan 0.000 0.513 155 A N 0.062 122.832 122.820 -0.083 0.000 2.015 155 A HA 0.191 4.511 4.320 0.000 0.000 0.219 155 A C 2.619 180.219 177.584 0.026 0.000 1.163 155 A CA 2.252 54.251 52.037 -0.063 0.000 0.646 155 A CB -0.441 18.498 19.000 -0.101 0.000 0.806 155 A HN 1.718 nan 8.150 nan 0.000 0.448 156 S N -0.474 115.271 115.700 0.075 0.000 2.522 156 S HA 0.258 4.728 4.470 0.000 0.000 0.227 156 S C 1.256 175.958 174.600 0.171 0.000 0.986 156 S CA 0.420 58.737 58.200 0.195 0.000 0.929 156 S CB -0.677 62.617 63.200 0.156 0.000 0.769 156 S HN 0.649 nan 8.310 nan 0.000 0.529 157 G N 0.608 109.465 108.800 0.095 0.000 2.516 157 G HA2 0.470 4.430 3.960 0.000 0.000 0.276 157 G HA3 0.470 4.430 3.960 0.000 0.000 0.276 157 G C 0.973 175.939 174.900 0.110 0.000 1.390 157 G CA -0.311 44.840 45.100 0.085 0.000 1.050 157 G HN 0.340 nan 8.290 nan 0.000 0.519 158 G N -1.484 107.376 108.800 0.101 0.000 2.404 158 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 158 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 158 G C 1.701 176.663 174.900 0.102 0.000 1.189 158 G CA 1.327 46.501 45.100 0.123 0.000 0.789 158 G HN 0.431 nan 8.290 nan 0.000 0.533 159 V N 1.675 121.613 119.914 0.040 0.000 2.295 159 V HA -0.051 4.069 4.120 0.000 0.000 0.246 159 V C 3.160 179.232 176.094 -0.036 0.000 1.049 159 V CA 2.036 64.326 62.300 -0.017 0.000 1.024 159 V CB -1.128 30.662 31.823 -0.055 0.000 0.648 159 V HN 0.433 nan 8.190 nan 0.000 0.447 160 G N -0.539 108.245 108.800 -0.027 0.000 2.446 160 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 160 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 160 G C 1.860 176.751 174.900 -0.015 0.000 1.168 160 G CA 1.242 46.313 45.100 -0.048 0.000 0.771 160 G HN 0.502 nan 8.290 nan 0.000 0.551 161 S N 0.311 116.058 115.700 0.079 0.000 2.359 161 S HA -0.130 4.340 4.470 0.000 0.000 0.224 161 S C 2.578 177.270 174.600 0.153 0.000 1.035 161 S CA 1.819 60.112 58.200 0.155 0.000 1.018 161 S CB -0.535 62.856 63.200 0.318 0.000 0.876 161 S HN 0.478 nan 8.310 nan 0.000 0.448 162 T N 2.321 116.927 114.554 0.087 0.000 2.746 162 T HA -0.032 4.318 4.350 0.000 0.000 0.267 162 T C 2.114 176.649 174.700 -0.275 0.000 1.039 162 T CA 1.196 63.129 62.100 -0.279 0.000 1.142 162 T CB -0.484 68.239 68.868 -0.241 0.000 0.866 162 T HN 0.458 nan 8.240 nan 0.000 0.444 163 A N 1.033 123.749 122.820 -0.173 0.000 1.902 163 A HA -0.027 4.294 4.320 0.000 0.000 0.217 163 A C 2.597 180.084 177.584 -0.162 0.000 1.181 163 A CA 1.258 53.185 52.037 -0.183 0.000 0.623 163 A CB -1.014 17.883 19.000 -0.173 0.000 0.818 163 A HN 0.346 nan 8.150 nan 0.000 0.443 164 V N -0.115 119.721 119.914 -0.129 0.000 2.295 164 V HA -0.260 3.860 4.120 0.000 0.000 0.246 164 V C 3.055 179.103 176.094 -0.077 0.000 1.049 164 V CA 2.044 64.281 62.300 -0.106 0.000 1.024 164 V CB -1.218 30.535 31.823 -0.116 0.000 0.648 164 V HN 0.616 nan 8.190 nan 0.000 0.447 165 A N -0.520 122.237 122.820 -0.105 0.000 1.898 165 A HA -0.114 4.206 4.320 0.000 0.000 0.216 165 A C 2.219 179.749 177.584 -0.090 0.000 1.181 165 A CA 1.618 53.600 52.037 -0.091 0.000 0.620 165 A CB -0.480 18.437 19.000 -0.138 0.000 0.819 165 A HN 0.490 nan 8.150 nan 0.000 0.442 166 L N -0.721 120.400 121.223 -0.170 0.000 2.017 166 L HA -0.172 4.168 4.340 0.000 0.000 0.208 166 L C 2.588 179.434 176.870 -0.040 0.000 1.073 166 L CA 1.170 55.929 54.840 -0.136 0.000 0.745 166 L CB -0.509 41.434 42.059 -0.192 0.000 0.894 166 L HN 0.366 nan 8.230 nan 0.000 0.432 167 L N -1.136 120.062 121.223 -0.042 0.000 2.046 167 L HA -0.262 4.078 4.340 0.000 0.000 0.208 167 L C 2.656 179.623 176.870 0.161 0.000 1.077 167 L CA 1.286 56.147 54.840 0.034 0.000 0.747 167 L CB -0.640 41.365 42.059 -0.090 0.000 0.896 167 L HN 0.338 nan 8.230 nan 0.000 0.432 168 H N 0.245 119.324 119.070 0.015 0.000 2.321 168 H HA -0.185 4.372 4.556 0.000 0.000 0.300 168 H C 2.339 177.676 175.328 0.016 0.000 1.087 168 H CA 1.655 57.714 56.048 0.018 0.000 1.319 168 H CB 0.117 29.869 29.762 -0.017 0.000 1.379 168 H HN -0.017 nan 8.280 nan 0.000 0.501 169 K N 0.717 121.144 120.400 0.045 0.000 2.063 169 K HA -0.123 4.197 4.320 0.000 0.000 0.208 169 K C 1.833 178.400 176.600 -0.056 0.000 1.048 169 K CA 1.549 57.824 56.287 -0.020 0.000 0.928 169 K CB -0.320 32.187 32.500 0.011 0.000 0.713 169 K HN 0.441 nan 8.250 nan 0.000 0.442 170 L N -0.496 120.731 121.223 0.007 0.000 2.599 170 L HA 0.059 4.399 4.340 0.000 0.000 0.230 170 L C 1.292 178.101 176.870 -0.101 0.000 1.141 170 L CA 0.594 55.445 54.840 0.019 0.000 0.877 170 L CB 0.124 42.286 42.059 0.172 0.000 1.009 170 L HN 0.532 nan 8.230 nan 0.000 0.447 171 G N -1.840 106.879 108.800 -0.135 0.000 2.179 171 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 171 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 171 G C 0.030 174.806 174.900 -0.207 0.000 0.990 171 G CA -0.580 44.387 45.100 -0.222 0.000 0.646 171 G HN 0.203 nan 8.290 nan 0.000 0.517 172 Y N 1.423 121.679 120.300 -0.075 0.000 2.411 172 Y HA 0.440 4.990 4.550 0.000 0.000 0.333 172 Y C 1.240 177.132 175.900 -0.014 0.000 1.186 172 Y CA -0.010 58.068 58.100 -0.037 0.000 1.381 172 Y CB 0.623 39.063 38.460 -0.032 0.000 1.273 172 Y HN 0.099 nan 8.280 nan 0.000 0.546 173 Q N 2.605 122.502 119.800 0.162 0.000 2.307 173 Q HA 0.249 4.589 4.340 0.000 0.000 0.261 173 Q C -1.063 175.015 176.000 0.129 0.000 1.051 173 Q CA -0.229 55.651 55.803 0.130 0.000 0.911 173 Q CB 0.799 29.601 28.738 0.107 0.000 1.227 173 Q HN 0.448 nan 8.270 nan 0.000 0.418 174 V N 3.698 123.670 119.914 0.095 0.000 2.435 174 V HA 0.400 4.520 4.120 0.000 0.000 0.290 174 V C -0.007 176.084 176.094 -0.005 0.000 1.030 174 V CA -0.716 61.597 62.300 0.022 0.000 0.881 174 V CB 1.867 33.690 31.823 -0.000 0.000 0.983 174 V HN 0.410 nan 8.190 nan 0.000 0.445 175 V N 3.713 123.586 119.914 -0.069 0.000 2.409 175 V HA 0.755 4.875 4.120 0.000 0.000 0.291 175 V C 0.350 176.325 176.094 -0.198 0.000 1.020 175 V CA -0.522 61.730 62.300 -0.080 0.000 0.848 175 V CB 1.663 33.495 31.823 0.014 0.000 0.990 175 V HN 1.019 nan 8.190 nan 0.000 0.430 176 A N 4.847 127.571 122.820 -0.160 0.000 2.306 176 A HA 0.821 5.141 4.320 0.000 0.000 0.314 176 A C -0.548 176.912 177.584 -0.206 0.000 1.164 176 A CA -0.474 51.448 52.037 -0.192 0.000 0.822 176 A CB 1.203 20.111 19.000 -0.154 0.000 1.130 176 A HN 0.676 nan 8.150 nan 0.000 0.496 177 V N 1.963 121.718 119.914 -0.266 0.000 2.370 177 V HA 0.649 4.769 4.120 0.000 0.000 0.283 177 V C 0.306 176.291 176.094 -0.181 0.000 1.023 177 V CA -0.214 61.915 62.300 -0.285 0.000 0.857 177 V CB 1.214 32.688 31.823 -0.583 0.000 0.985 177 V HN 0.922 nan 8.190 nan 0.000 0.443 178 S N 2.810 118.458 115.700 -0.087 0.000 2.549 178 S HA 0.654 5.124 4.470 0.000 0.000 0.280 178 S C 0.775 175.406 174.600 0.053 0.000 1.109 178 S CA 0.135 58.331 58.200 -0.005 0.000 0.905 178 S CB 1.934 65.169 63.200 0.059 0.000 1.081 178 S HN 0.950 nan 8.310 nan 0.000 0.477 179 G N 2.562 111.389 108.800 0.046 0.000 3.141 179 G HA2 0.258 4.219 3.960 0.000 0.000 0.218 179 G HA3 0.258 4.219 3.960 0.000 0.000 0.218 179 G C 0.142 175.082 174.900 0.067 0.000 1.170 179 G CA -0.208 44.928 45.100 0.060 0.000 0.769 179 G HN 0.581 nan 8.290 nan 0.000 0.546 180 R N -0.003 120.548 120.500 0.086 0.000 2.575 180 R HA 0.294 4.634 4.340 0.000 0.000 0.293 180 R C 0.186 176.504 176.300 0.030 0.000 0.983 180 R CA -0.751 55.380 56.100 0.051 0.000 0.887 180 R CB 1.678 32.000 30.300 0.035 0.000 1.184 180 R HN -0.062 nan 8.270 nan 0.000 0.445 181 E N 0.855 120.993 120.200 -0.104 0.000 2.204 181 E HA -0.141 4.209 4.350 0.000 0.000 0.195 181 E C 1.418 177.823 176.600 -0.324 0.000 0.990 181 E CA 1.740 57.900 56.400 -0.399 0.000 0.821 181 E CB 0.118 29.657 29.700 -0.268 0.000 0.750 181 E HN 0.629 nan 8.360 nan 0.000 0.477 182 S N 0.349 115.983 115.700 -0.109 0.000 2.515 182 S HA -0.079 4.391 4.470 0.000 0.000 0.231 182 S C 1.921 176.540 174.600 0.032 0.000 0.987 182 S CA 1.323 59.497 58.200 -0.044 0.000 0.936 182 S CB -0.508 62.675 63.200 -0.028 0.000 0.766 182 S HN 0.290 nan 8.310 nan 0.000 0.528 183 T N -1.845 112.776 114.554 0.112 0.000 3.081 183 T HA 0.206 4.557 4.350 0.000 0.000 0.250 183 T C 1.349 176.236 174.700 0.311 0.000 1.100 183 T CA 0.093 62.322 62.100 0.215 0.000 1.038 183 T CB -0.692 68.308 68.868 0.221 0.000 0.962 183 T HN 0.623 nan 8.240 nan 0.000 0.516 184 H N 1.191 120.306 119.070 0.075 0.000 2.326 184 H HA -0.009 4.547 4.556 0.000 0.000 0.301 184 H C 2.305 177.663 175.328 0.050 0.000 1.081 184 H CA 1.235 57.315 56.048 0.053 0.000 1.334 184 H CB 0.194 29.979 29.762 0.038 0.000 1.385 184 H HN 0.310 nan 8.280 nan 0.000 0.504 185 E N 0.801 121.117 120.200 0.193 0.000 2.077 185 E HA -0.188 4.162 4.350 0.000 0.000 0.193 185 E C 2.054 178.722 176.600 0.113 0.000 0.989 185 E CA 0.767 57.238 56.400 0.118 0.000 0.800 185 E CB -0.600 29.157 29.700 0.095 0.000 0.746 185 E HN 0.533 nan 8.360 nan 0.000 0.452 186 Y N 1.475 121.793 120.300 0.029 0.000 2.128 186 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 186 Y C 2.198 178.096 175.900 -0.003 0.000 1.154 186 Y CA 1.545 59.651 58.100 0.008 0.000 1.149 186 Y CB -0.503 37.964 38.460 0.011 0.000 0.976 186 Y HN -0.054 nan 8.280 nan 0.000 0.505 187 L N -0.031 121.128 121.223 -0.106 0.000 2.056 187 L HA -0.209 4.131 4.340 0.000 0.000 0.207 187 L C 2.515 179.266 176.870 -0.198 0.000 1.078 187 L CA 1.636 56.343 54.840 -0.222 0.000 0.749 187 L CB -0.506 41.503 42.059 -0.084 0.000 0.901 187 L HN 0.117 nan 8.230 nan 0.000 0.433 188 K N -0.144 120.189 120.400 -0.112 0.000 2.063 188 K HA -0.177 4.143 4.320 0.000 0.000 0.208 188 K C 2.311 178.826 176.600 -0.142 0.000 1.048 188 K CA 1.773 57.999 56.287 -0.103 0.000 0.928 188 K CB -0.191 32.284 32.500 -0.041 0.000 0.713 188 K HN 0.358 nan 8.250 nan 0.000 0.442 189 S N 0.685 116.302 115.700 -0.139 0.000 2.453 189 S HA -0.032 4.439 4.470 0.000 0.000 0.231 189 S C 1.850 176.328 174.600 -0.203 0.000 1.005 189 S CA 0.596 58.714 58.200 -0.136 0.000 0.949 189 S CB -0.255 62.902 63.200 -0.072 0.000 0.774 189 S HN 0.200 nan 8.310 nan 0.000 0.510 190 L N 0.589 121.640 121.223 -0.287 0.000 2.313 190 L HA 0.262 4.602 4.340 0.000 0.000 0.214 190 L C 1.967 178.659 176.870 -0.297 0.000 1.119 190 L CA 0.765 55.444 54.840 -0.268 0.000 0.809 190 L CB -0.366 41.494 42.059 -0.331 0.000 0.933 190 L HN 0.667 nan 8.230 nan 0.000 0.449 191 G N -0.937 107.641 108.800 -0.369 0.000 2.234 191 G HA2 -0.094 3.866 3.960 0.000 0.000 0.153 191 G HA3 -0.094 3.866 3.960 0.000 0.000 0.153 191 G C 0.202 174.961 174.900 -0.234 0.000 1.013 191 G CA -0.252 44.496 45.100 -0.587 0.000 0.712 191 G HN 0.338 nan 8.290 nan 0.000 0.491 192 A N 0.617 123.339 122.820 -0.163 0.000 2.409 192 A HA 0.742 5.062 4.320 0.000 0.000 0.262 192 A C 1.481 179.034 177.584 -0.052 0.000 1.113 192 A CA 1.052 53.035 52.037 -0.090 0.000 0.790 192 A CB 0.644 19.576 19.000 -0.113 0.000 1.046 192 A HN 0.741 nan 8.150 nan 0.000 0.496 193 S N 1.062 116.760 115.700 -0.003 0.000 2.387 193 S HA 0.001 4.471 4.470 0.000 0.000 0.226 193 S C 1.076 175.681 174.600 0.008 0.000 1.026 193 S CA 1.438 59.650 58.200 0.020 0.000 0.972 193 S CB -0.153 63.080 63.200 0.054 0.000 0.814 193 S HN 0.911 nan 8.310 nan 0.000 0.477 194 R N -0.623 119.876 120.500 -0.003 0.000 2.766 194 R HA 0.615 4.955 4.340 0.000 0.000 0.270 194 R C -2.308 173.949 176.300 -0.071 0.000 1.035 194 R CA -0.735 55.353 56.100 -0.020 0.000 0.911 194 R CB 1.070 31.384 30.300 0.025 0.000 1.243 194 R HN -0.035 nan 8.270 nan 0.000 0.460 195 V N 2.256 122.090 119.914 -0.134 0.000 2.531 195 V HA 0.450 4.570 4.120 0.000 0.000 0.301 195 V C -0.311 175.695 176.094 -0.146 0.000 1.034 195 V CA -0.796 61.359 62.300 -0.242 0.000 0.865 195 V CB 1.579 33.039 31.823 -0.605 0.000 0.995 195 V HN 0.531 nan 8.190 nan 0.000 0.424 196 L N 6.802 128.003 121.223 -0.037 0.000 2.325 196 L HA 0.586 4.926 4.340 0.000 0.000 0.278 196 L C -2.268 174.675 176.870 0.121 0.000 1.023 196 L CA -1.853 53.057 54.840 0.115 0.000 0.811 196 L CB 2.567 44.807 42.059 0.301 0.000 1.249 196 L HN 0.399 nan 8.230 nan 0.000 0.431 197 P HA 0.102 nan 4.420 nan 0.000 0.278 197 P C -0.144 177.297 177.300 0.236 0.000 1.238 197 P CA -0.494 62.717 63.100 0.184 0.000 0.794 197 P CB 1.190 32.993 31.700 0.171 0.000 0.955 198 R N 2.264 122.854 120.500 0.150 0.000 2.189 198 R HA -0.130 4.210 4.340 0.000 0.000 0.223 198 R C 0.962 177.397 176.300 0.225 0.000 1.092 198 R CA 1.746 57.935 56.100 0.148 0.000 0.989 198 R CB -0.416 29.913 30.300 0.047 0.000 0.876 198 R HN 0.489 nan 8.270 nan 0.000 0.457 199 D N -0.260 120.241 120.400 0.168 0.000 2.350 199 D HA -0.143 4.497 4.640 0.000 0.000 0.216 199 D C 0.678 177.049 176.300 0.118 0.000 0.968 199 D CA 0.845 54.920 54.000 0.124 0.000 0.894 199 D CB -0.200 40.649 40.800 0.082 0.000 0.909 199 D HN 0.385 nan 8.370 nan 0.000 0.520 200 E N -1.176 119.123 120.200 0.165 0.000 2.489 200 E HA 0.080 4.430 4.350 0.000 0.000 0.193 200 E C -0.142 176.351 176.600 -0.179 0.000 1.057 200 E CA -0.067 56.338 56.400 0.008 0.000 0.866 200 E CB 0.001 29.685 29.700 -0.027 0.000 0.916 200 E HN 0.300 nan 8.360 nan 0.000 0.500 201 F N -0.589 119.382 119.950 0.036 0.000 2.879 201 F HA 0.367 4.894 4.527 0.000 0.000 0.354 201 F C 1.062 176.874 175.800 0.020 0.000 1.291 201 F CA -0.360 57.661 58.000 0.035 0.000 1.238 201 F CB 0.712 39.733 39.000 0.034 0.000 1.005 201 F HN -0.021 nan 8.300 nan 0.000 0.508 202 A N -0.364 122.522 122.820 0.110 0.000 1.973 202 A HA 0.232 4.552 4.320 0.000 0.000 0.210 202 A C 0.693 178.299 177.584 0.037 0.000 1.200 202 A CA 0.363 52.442 52.037 0.070 0.000 0.707 202 A CB 0.106 19.137 19.000 0.052 0.000 0.862 202 A HN 0.401 nan 8.150 nan 0.000 0.461 203 E N -0.528 119.679 120.200 0.011 0.000 2.367 203 E HA 0.639 4.989 4.350 0.000 0.000 0.273 203 E C -1.241 175.348 176.600 -0.019 0.000 0.903 203 E CA -0.769 55.630 56.400 -0.001 0.000 0.764 203 E CB 1.842 31.539 29.700 -0.006 0.000 1.252 203 E HN 0.168 nan 8.360 nan 0.000 0.446 204 S N 0.893 116.586 115.700 -0.012 0.000 2.537 204 S HA 0.524 4.994 4.470 0.000 0.000 0.270 204 S C -0.480 174.111 174.600 -0.014 0.000 1.142 204 S CA -1.186 57.003 58.200 -0.020 0.000 0.870 204 S CB 1.533 64.730 63.200 -0.004 0.000 1.112 204 S HN 0.538 nan 8.310 nan 0.000 0.466 205 R N 0.940 121.427 120.500 -0.022 0.000 2.726 205 R HA 0.330 4.670 4.340 0.000 0.000 0.272 205 R C -1.605 174.689 176.300 -0.010 0.000 1.097 205 R CA -1.751 54.340 56.100 -0.016 0.000 1.198 205 R CB -0.112 30.175 30.300 -0.022 0.000 1.114 205 R HN 0.418 nan 8.270 nan 0.000 0.550 206 P HA -0.117 nan 4.420 nan 0.000 0.216 206 P C -0.341 176.952 177.300 -0.012 0.000 1.150 206 P CA 1.423 64.523 63.100 0.001 0.000 0.837 206 P CB 0.276 31.981 31.700 0.008 0.000 0.786 207 L N -0.696 120.516 121.223 -0.019 0.000 2.406 207 L HA 0.333 4.673 4.340 0.000 0.000 0.272 207 L C 0.373 177.221 176.870 -0.037 0.000 0.980 207 L CA -0.765 54.058 54.840 -0.029 0.000 0.831 207 L CB 2.316 44.361 42.059 -0.023 0.000 1.253 207 L HN -0.150 nan 8.230 nan 0.000 0.406 208 E N 2.116 122.286 120.200 -0.049 0.000 2.285 208 E HA 0.317 4.667 4.350 0.000 0.000 0.254 208 E C -0.649 175.903 176.600 -0.080 0.000 1.011 208 E CA -0.950 55.410 56.400 -0.066 0.000 0.873 208 E CB 1.729 31.383 29.700 -0.077 0.000 1.229 208 E HN 0.323 nan 8.360 nan 0.000 0.422 209 K N 1.359 121.699 120.400 -0.101 0.000 2.489 209 K HA -0.047 4.273 4.320 0.000 0.000 0.278 209 K C -0.256 176.254 176.600 -0.150 0.000 1.000 209 K CA 0.286 56.505 56.287 -0.114 0.000 1.012 209 K CB 0.363 32.787 32.500 -0.126 0.000 0.903 209 K HN 0.309 nan 8.250 nan 0.000 0.485 210 Q N 2.479 122.205 119.800 -0.123 0.000 2.262 210 Q HA 0.025 4.365 4.340 0.000 0.000 0.272 210 Q C 0.738 176.605 176.000 -0.221 0.000 1.076 210 Q CA -0.211 55.512 55.803 -0.133 0.000 0.905 210 Q CB 0.691 29.392 28.738 -0.062 0.000 1.182 210 Q HN 0.572 nan 8.270 nan 0.000 0.390 211 V N -1.416 118.273 119.914 -0.374 0.000 3.408 211 V HA 0.258 4.378 4.120 0.000 0.000 0.263 211 V C -0.356 175.416 176.094 -0.537 0.000 1.503 211 V CA -0.579 61.370 62.300 -0.585 0.000 1.046 211 V CB -0.025 31.226 31.823 -0.954 0.000 0.851 211 V HN 0.585 nan 8.190 nan 0.000 0.435 212 W N 0.520 121.826 121.300 0.010 0.000 2.417 212 W HA 0.835 5.495 4.660 0.000 0.000 0.315 212 W C 1.191 177.710 176.519 0.001 0.000 1.045 212 W CA -0.287 57.062 57.345 0.008 0.000 1.221 212 W CB 2.055 31.517 29.460 0.003 0.000 1.309 212 W HN 0.026 nan 8.180 nan 0.000 0.453 213 A N 3.007 125.977 122.820 0.250 0.000 1.933 213 A HA 0.325 4.645 4.320 0.000 0.000 0.218 213 A C 1.048 178.704 177.584 0.120 0.000 1.175 213 A CA 1.617 53.747 52.037 0.154 0.000 0.628 213 A CB -0.508 18.580 19.000 0.147 0.000 0.814 213 A HN 0.732 nan 8.150 nan 0.000 0.444 214 G N -3.493 105.376 108.800 0.116 0.000 2.649 214 G HA2 0.686 4.646 3.960 0.000 0.000 0.290 214 G HA3 0.686 4.646 3.960 0.000 0.000 0.290 214 G C -1.291 173.568 174.900 -0.068 0.000 1.426 214 G CA 0.059 45.165 45.100 0.009 0.000 0.794 214 G HN 1.218 nan 8.290 nan 0.000 0.483 215 A N -0.462 122.276 122.820 -0.137 0.000 2.589 215 A HA 0.755 5.075 4.320 0.000 0.000 0.296 215 A C -1.454 176.006 177.584 -0.207 0.000 1.062 215 A CA -0.495 51.407 52.037 -0.225 0.000 0.686 215 A CB 1.190 20.053 19.000 -0.229 0.000 1.282 215 A HN 0.790 nan 8.150 nan 0.000 0.404 216 I N 1.744 122.170 120.570 -0.240 0.000 2.382 216 I HA 0.347 4.517 4.170 0.000 0.000 0.286 216 I C -1.051 174.943 176.117 -0.206 0.000 1.002 216 I CA -0.281 60.894 61.300 -0.207 0.000 1.135 216 I CB 1.913 39.785 38.000 -0.213 0.000 1.288 216 I HN 0.768 nan 8.210 nan 0.000 0.448 217 D N 3.447 123.746 120.400 -0.169 0.000 2.391 217 D HA 0.343 4.983 4.640 0.000 0.000 0.245 217 D C 0.611 176.826 176.300 -0.141 0.000 1.069 217 D CA -0.396 53.508 54.000 -0.160 0.000 0.831 217 D CB 1.540 42.264 40.800 -0.127 0.000 1.204 217 D HN 0.592 nan 8.370 nan 0.000 0.503 218 T N 0.018 114.481 114.554 -0.152 0.000 3.040 218 T HA 0.153 4.503 4.350 0.000 0.000 0.266 218 T C 1.045 175.645 174.700 -0.168 0.000 1.005 218 T CA -0.038 61.971 62.100 -0.152 0.000 0.906 218 T CB 0.184 68.962 68.868 -0.151 0.000 1.082 218 T HN 0.202 nan 8.240 nan 0.000 0.531 219 V N 0.757 120.585 119.914 -0.144 0.000 3.048 219 V HA 0.491 4.611 4.120 0.000 0.000 0.241 219 V C 2.006 178.047 176.094 -0.088 0.000 1.129 219 V CA 0.646 62.869 62.300 -0.128 0.000 1.128 219 V CB -0.615 31.138 31.823 -0.117 0.000 0.849 219 V HN 0.853 nan 8.190 nan 0.000 0.475 220 G N 0.525 109.284 108.800 -0.069 0.000 2.575 220 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 220 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 220 G C 0.078 174.960 174.900 -0.031 0.000 1.264 220 G CA 0.969 46.045 45.100 -0.038 0.000 0.935 220 G HN 0.721 nan 8.290 nan 0.000 0.568 221 D N -1.974 118.405 120.400 -0.035 0.000 3.307 221 D HA -0.201 4.439 4.640 0.000 0.000 0.197 221 D C 1.708 178.002 176.300 -0.011 0.000 1.363 221 D CA 2.395 56.369 54.000 -0.042 0.000 1.100 221 D CB -0.898 39.879 40.800 -0.039 0.000 0.616 221 D HN 0.767 nan 8.370 nan 0.000 0.719 222 K N -0.674 119.728 120.400 0.004 0.000 2.228 222 K HA 0.055 4.375 4.320 0.000 0.000 0.202 222 K C 2.036 178.681 176.600 0.074 0.000 1.051 222 K CA 1.013 57.320 56.287 0.032 0.000 0.960 222 K CB 0.031 32.551 32.500 0.033 0.000 0.743 222 K HN 0.190 nan 8.250 nan 0.000 0.458 223 V N 1.709 121.663 119.914 0.068 0.000 2.295 223 V HA -0.235 3.885 4.120 0.000 0.000 0.246 223 V C 2.144 178.288 176.094 0.084 0.000 1.049 223 V CA 1.442 63.800 62.300 0.098 0.000 1.024 223 V CB -0.356 31.459 31.823 -0.013 0.000 0.648 223 V HN 0.251 nan 8.190 nan 0.000 0.447 224 L N 0.948 122.186 121.223 0.026 0.000 2.083 224 L HA -0.054 4.287 4.340 0.000 0.000 0.209 224 L C 2.408 179.313 176.870 0.058 0.000 1.083 224 L CA 2.288 57.142 54.840 0.022 0.000 0.752 224 L CB -1.000 41.060 42.059 0.001 0.000 0.899 224 L HN 0.219 nan 8.230 nan 0.000 0.433 225 A N -0.459 122.398 122.820 0.061 0.000 1.902 225 A HA -0.268 4.052 4.320 0.000 0.000 0.217 225 A C 2.408 180.037 177.584 0.075 0.000 1.181 225 A CA 1.991 54.065 52.037 0.063 0.000 0.623 225 A CB -0.563 18.466 19.000 0.047 0.000 0.818 225 A HN 0.497 nan 8.150 nan 0.000 0.443 226 K N -0.483 119.986 120.400 0.115 0.000 2.062 226 K HA -0.014 4.306 4.320 0.000 0.000 0.205 226 K C 1.685 178.405 176.600 0.200 0.000 1.051 226 K CA 1.420 57.789 56.287 0.136 0.000 0.941 226 K CB -0.382 32.219 32.500 0.169 0.000 0.719 226 K HN 0.126 nan 8.250 nan 0.000 0.440 227 V N 1.440 121.512 119.914 0.262 0.000 2.332 227 V HA -0.262 3.858 4.120 0.000 0.000 0.248 227 V C 2.269 178.475 176.094 0.187 0.000 1.055 227 V CA 1.807 64.279 62.300 0.287 0.000 1.038 227 V CB -0.393 31.499 31.823 0.116 0.000 0.651 227 V HN 0.332 nan 8.190 nan 0.000 0.450 228 L N -0.044 121.224 121.223 0.075 0.000 2.046 228 L HA -0.175 4.165 4.340 0.000 0.000 0.208 228 L C 2.612 179.447 176.870 -0.058 0.000 1.077 228 L CA 1.646 56.465 54.840 -0.033 0.000 0.747 228 L CB -0.684 41.335 42.059 -0.065 0.000 0.896 228 L HN 0.370 nan 8.230 nan 0.000 0.432 229 A N -1.047 121.769 122.820 -0.008 0.000 2.121 229 A HA -0.182 4.138 4.320 0.000 0.000 0.218 229 A C 2.034 179.606 177.584 -0.020 0.000 1.154 229 A CA 1.172 53.194 52.037 -0.025 0.000 0.679 229 A CB -0.257 18.738 19.000 -0.009 0.000 0.795 229 A HN 0.525 nan 8.150 nan 0.000 0.458 230 Q N -0.870 118.953 119.800 0.038 0.000 2.319 230 Q HA 0.201 4.541 4.340 0.000 0.000 0.202 230 Q C -0.347 175.648 176.000 -0.008 0.000 0.896 230 Q CA -0.363 55.434 55.803 -0.010 0.000 0.942 230 Q CB 0.216 28.983 28.738 0.048 0.000 1.083 230 Q HN 0.470 nan 8.270 nan 0.000 0.510 231 M N 1.515 121.143 119.600 0.047 0.000 2.228 231 M HA 0.110 4.591 4.480 0.000 0.000 0.351 231 M C 0.057 176.356 176.300 -0.002 0.000 1.233 231 M CA -0.179 55.155 55.300 0.057 0.000 1.129 231 M CB 0.047 32.646 32.600 -0.002 0.000 1.604 231 M HN 0.007 nan 8.290 nan 0.000 0.457 232 N N 1.424 120.139 118.700 0.025 0.000 2.344 232 N HA -0.061 4.679 4.740 0.000 0.000 0.236 232 N C -0.641 174.899 175.510 0.050 0.000 1.279 232 N CA 0.044 53.117 53.050 0.038 0.000 0.882 232 N CB 0.077 38.600 38.487 0.061 0.000 1.110 232 N HN 0.467 nan 8.380 nan 0.000 0.436 233 Y N 0.536 120.821 120.300 -0.025 0.000 2.810 233 Y HA 0.105 4.655 4.550 0.000 0.000 0.332 233 Y C 1.623 177.518 175.900 -0.008 0.000 1.243 233 Y CA 1.542 59.630 58.100 -0.021 0.000 1.537 233 Y CB -0.153 38.296 38.460 -0.018 0.000 1.265 233 Y HN 0.793 nan 8.280 nan 0.000 0.572 234 G N 3.294 111.882 108.800 -0.353 0.000 2.162 234 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 234 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 234 G C 0.538 175.400 174.900 -0.063 0.000 0.976 234 G CA 0.150 45.149 45.100 -0.168 0.000 0.655 234 G HN 1.235 nan 8.290 nan 0.000 0.533 235 G N -1.385 107.382 108.800 -0.055 0.000 2.634 235 G HA2 0.475 4.435 3.960 0.000 0.000 0.255 235 G HA3 0.475 4.435 3.960 0.000 0.000 0.255 235 G C 0.213 175.092 174.900 -0.034 0.000 1.205 235 G CA 0.467 45.559 45.100 -0.013 0.000 0.884 235 G HN 1.311 nan 8.290 nan 0.000 0.549 236 C N 0.336 119.626 119.300 -0.018 0.000 2.547 236 C HA 0.686 5.146 4.460 0.000 0.000 0.313 236 C C -0.491 174.476 174.990 -0.037 0.000 1.191 236 C CA -0.526 58.476 59.018 -0.027 0.000 1.474 236 C CB 0.772 28.496 27.740 -0.027 0.000 2.081 236 C HN 0.540 nan 8.230 nan 0.000 0.476 237 V N 5.433 125.327 119.914 -0.034 0.000 2.357 237 V HA 0.648 4.768 4.120 0.000 0.000 0.284 237 V C 0.582 176.645 176.094 -0.052 0.000 1.018 237 V CA -0.258 62.013 62.300 -0.049 0.000 0.841 237 V CB 1.258 33.064 31.823 -0.029 0.000 0.991 237 V HN 1.111 nan 8.190 nan 0.000 0.437 238 A N 4.409 127.176 122.820 -0.088 0.000 2.279 238 A HA 0.797 5.117 4.320 0.000 0.000 0.306 238 A C 0.385 177.911 177.584 -0.097 0.000 1.300 238 A CA -0.130 51.849 52.037 -0.096 0.000 0.925 238 A CB 0.321 19.244 19.000 -0.129 0.000 1.152 238 A HN 1.222 nan 8.150 nan 0.000 0.544 239 A N 1.910 124.686 122.820 -0.073 0.000 2.271 239 A HA 0.525 4.845 4.320 0.000 0.000 0.317 239 A C 0.666 178.205 177.584 -0.074 0.000 1.245 239 A CA 0.013 52.009 52.037 -0.068 0.000 0.857 239 A CB 0.162 19.141 19.000 -0.035 0.000 1.175 239 A HN 1.861 nan 8.150 nan 0.000 0.512 240 C N 0.523 119.771 119.300 -0.086 0.000 3.642 240 C HA 0.660 5.121 4.460 0.000 0.000 0.305 240 C C 0.840 175.785 174.990 -0.075 0.000 1.492 240 C CA 0.237 59.204 59.018 -0.085 0.000 1.809 240 C CB -0.512 27.164 27.740 -0.106 0.000 2.639 240 C HN 1.077 nan 8.230 nan 0.000 0.672 241 G N 1.005 109.755 108.800 -0.083 0.000 2.798 241 G HA2 0.662 4.622 3.960 0.000 0.000 0.286 241 G HA3 0.662 4.622 3.960 0.000 0.000 0.286 241 G C -0.823 174.028 174.900 -0.082 0.000 1.389 241 G CA -0.236 44.802 45.100 -0.103 0.000 0.894 241 G HN 0.790 nan 8.290 nan 0.000 0.488 242 L N -3.083 118.068 121.223 -0.120 0.000 3.524 242 L HA 0.577 4.917 4.340 0.000 0.000 0.337 242 L C 1.586 178.381 176.870 -0.125 0.000 1.330 242 L CA 0.126 54.935 54.840 -0.051 0.000 0.966 242 L CB 0.068 42.171 42.059 0.073 0.000 1.395 242 L HN 0.568 nan 8.230 nan 0.000 0.616 243 A N 0.795 123.435 122.820 -0.299 0.000 2.019 243 A HA 0.200 4.520 4.320 0.000 0.000 0.219 243 A C 1.985 179.511 177.584 -0.096 0.000 1.164 243 A CA 1.741 53.546 52.037 -0.386 0.000 0.644 243 A CB -0.724 18.010 19.000 -0.443 0.000 0.805 243 A HN 0.600 nan 8.150 nan 0.000 0.449 244 G N -1.828 106.934 108.800 -0.064 0.000 3.088 244 G HA2 0.472 4.432 3.960 0.000 0.000 0.217 244 G HA3 0.472 4.432 3.960 0.000 0.000 0.217 244 G C 0.563 175.468 174.900 0.009 0.000 1.159 244 G CA 0.640 45.732 45.100 -0.013 0.000 0.760 244 G HN 1.537 nan 8.290 nan 0.000 0.550 245 G N -0.794 108.022 108.800 0.027 0.000 2.326 245 G HA2 0.221 4.181 3.960 0.000 0.000 0.478 245 G HA3 0.221 4.181 3.960 0.000 0.000 0.478 245 G C 0.088 175.013 174.900 0.042 0.000 1.551 245 G CA -0.184 44.940 45.100 0.040 0.000 0.946 245 G HN 0.613 nan 8.290 nan 0.000 0.671 246 F N 0.608 120.567 119.950 0.015 0.000 2.615 246 F HA 0.308 4.835 4.527 0.000 0.000 0.297 246 F C 1.548 177.352 175.800 0.007 0.000 1.124 246 F CA 0.719 58.725 58.000 0.010 0.000 1.451 246 F CB -0.474 38.538 39.000 0.020 0.000 1.103 246 F HN 0.668 nan 8.300 nan 0.000 0.569 247 T N 0.478 114.601 114.554 -0.719 0.000 2.813 247 T HA 0.385 4.735 4.350 0.000 0.000 0.297 247 T C -0.583 174.001 174.700 -0.194 0.000 1.036 247 T CA -0.600 61.193 62.100 -0.511 0.000 1.044 247 T CB 1.793 70.350 68.868 -0.517 0.000 0.993 247 T HN 0.290 nan 8.240 nan 0.000 0.535 248 L N 2.444 123.596 121.223 -0.118 0.000 2.514 248 L HA 0.441 4.781 4.340 0.000 0.000 0.257 248 L C -2.619 174.234 176.870 -0.028 0.000 1.101 248 L CA -2.001 52.812 54.840 -0.045 0.000 0.911 248 L CB 1.204 43.260 42.059 -0.007 0.000 1.162 248 L HN 0.557 nan 8.230 nan 0.000 0.477 249 P HA 0.304 nan 4.420 nan 0.000 0.241 249 P C -0.319 176.990 177.300 0.015 0.000 1.780 249 P CA 0.110 63.201 63.100 -0.015 0.000 1.111 249 P CB 0.789 32.473 31.700 -0.027 0.000 1.852 250 T N 0.807 115.383 114.554 0.037 0.000 2.718 250 T HA 0.732 5.082 4.350 0.000 0.000 0.267 250 T C -0.277 174.470 174.700 0.078 0.000 0.957 250 T CA -0.149 61.993 62.100 0.071 0.000 1.025 250 T CB 1.344 70.287 68.868 0.124 0.000 1.355 250 T HN 0.390 nan 8.240 nan 0.000 0.572 251 T N -1.616 113.009 114.554 0.118 0.000 2.804 251 T HA 0.487 4.837 4.350 0.000 0.000 0.290 251 T C 1.097 175.930 174.700 0.221 0.000 1.099 251 T CA 0.028 62.197 62.100 0.116 0.000 1.011 251 T CB 0.890 69.802 68.868 0.074 0.000 1.291 251 T HN 0.762 nan 8.240 nan 0.000 0.523 252 V N -0.869 119.154 119.914 0.183 0.000 3.541 252 V HA 0.145 4.265 4.120 0.000 0.000 0.267 252 V C 2.104 178.351 176.094 0.256 0.000 1.213 252 V CA 0.220 62.683 62.300 0.272 0.000 1.149 252 V CB -1.208 30.687 31.823 0.120 0.000 0.822 252 V HN 0.697 nan 8.190 nan 0.000 0.462 253 M N 1.169 120.848 119.600 0.132 0.000 2.086 253 M HA 0.019 4.499 4.480 0.000 0.000 0.261 253 M C 0.191 176.485 176.300 -0.010 0.000 1.067 253 M CA 1.674 57.007 55.300 0.055 0.000 1.116 253 M CB -2.718 29.898 32.600 0.026 0.000 1.348 253 M HN 0.337 nan 8.290 nan 0.000 0.407 254 P HA -0.116 nan 4.420 nan 0.000 0.218 254 P C 1.473 178.551 177.300 -0.370 0.000 1.148 254 P CA 1.256 64.179 63.100 -0.295 0.000 0.822 254 P CB -0.250 31.160 31.700 -0.484 0.000 0.784 255 F N -0.300 119.628 119.950 -0.036 0.000 2.098 255 F HA -0.048 4.479 4.527 0.000 0.000 0.294 255 F C 2.271 178.038 175.800 -0.054 0.000 1.107 255 F CA 1.131 59.101 58.000 -0.050 0.000 1.234 255 F CB -1.372 37.608 39.000 -0.033 0.000 1.002 255 F HN -0.152 nan 8.300 nan 0.000 0.472 256 I N -2.225 118.432 120.570 0.144 0.000 3.030 256 I HA 0.009 4.179 4.170 0.000 0.000 0.270 256 I C 1.439 177.588 176.117 0.053 0.000 1.211 256 I CA 1.320 62.670 61.300 0.084 0.000 1.479 256 I CB -0.202 37.847 38.000 0.082 0.000 1.105 256 I HN 0.109 nan 8.210 nan 0.000 0.447 257 L N 0.189 121.434 121.223 0.037 0.000 2.638 257 L HA 0.309 4.649 4.340 0.000 0.000 0.232 257 L C 1.816 178.731 176.870 0.076 0.000 1.099 257 L CA 0.210 55.087 54.840 0.062 0.000 0.883 257 L CB 0.133 42.222 42.059 0.050 0.000 1.136 257 L HN 0.151 nan 8.230 nan 0.000 0.492 258 R N -0.518 119.939 120.500 -0.071 0.000 2.549 258 R HA 0.137 4.477 4.340 0.000 0.000 0.344 258 R C -0.003 175.908 176.300 -0.649 0.000 0.979 258 R CA -0.142 55.809 56.100 -0.249 0.000 1.140 258 R CB 0.436 30.656 30.300 -0.134 0.000 1.377 258 R HN 0.060 nan 8.270 nan 0.000 0.541 259 N N 0.444 118.889 118.700 -0.425 0.000 2.727 259 N HA -0.159 4.581 4.740 0.000 0.000 0.249 259 N C -1.039 174.306 175.510 -0.275 0.000 1.048 259 N CA 0.338 53.169 53.050 -0.364 0.000 0.714 259 N CB -0.512 37.625 38.487 -0.583 0.000 0.959 259 N HN -0.058 nan 8.380 nan 0.000 0.544 260 V N 0.693 120.477 119.914 -0.218 0.000 2.583 260 V HA 0.229 4.349 4.120 0.000 0.000 0.287 260 V C 1.020 177.109 176.094 -0.007 0.000 1.051 260 V CA -0.259 61.921 62.300 -0.199 0.000 1.010 260 V CB 1.480 33.059 31.823 -0.406 0.000 0.988 260 V HN 0.261 nan 8.190 nan 0.000 0.478 261 R N 4.021 124.527 120.500 0.010 0.000 2.312 261 R HA 0.530 4.870 4.340 0.000 0.000 0.311 261 R C -1.123 175.252 176.300 0.125 0.000 1.004 261 R CA -0.735 55.419 56.100 0.091 0.000 0.902 261 R CB 1.047 31.365 30.300 0.029 0.000 1.073 261 R HN 0.546 nan 8.270 nan 0.000 0.457 262 L N 4.485 125.847 121.223 0.232 0.000 2.297 262 L HA 0.308 4.649 4.340 0.000 0.000 0.277 262 L C -1.018 175.893 176.870 0.067 0.000 1.040 262 L CA -0.312 54.632 54.840 0.175 0.000 0.867 262 L CB 1.258 43.506 42.059 0.314 0.000 1.244 262 L HN 0.603 nan 8.230 nan 0.000 0.433 263 Q N 3.361 123.172 119.800 0.018 0.000 2.377 263 Q HA 0.555 4.895 4.340 0.000 0.000 0.249 263 Q C 0.190 176.170 176.000 -0.033 0.000 1.005 263 Q CA -0.035 55.758 55.803 -0.016 0.000 0.912 263 Q CB 1.147 29.864 28.738 -0.035 0.000 1.223 263 Q HN 0.803 nan 8.270 nan 0.000 0.459 264 G N 2.306 111.086 108.800 -0.032 0.000 2.398 264 G HA2 0.422 4.382 3.960 0.000 0.000 0.246 264 G HA3 0.422 4.382 3.960 0.000 0.000 0.246 264 G C -0.921 173.940 174.900 -0.066 0.000 1.289 264 G CA -0.381 44.692 45.100 -0.044 0.000 0.869 264 G HN 0.519 nan 8.290 nan 0.000 0.543 265 V N 3.024 122.889 119.914 -0.082 0.000 2.376 265 V HA 0.259 4.379 4.120 0.000 0.000 0.287 265 V C -0.535 175.496 176.094 -0.105 0.000 1.015 265 V CA -0.753 61.480 62.300 -0.112 0.000 0.834 265 V CB 1.456 33.192 31.823 -0.145 0.000 1.001 265 V HN 0.911 nan 8.190 nan 0.000 0.428 266 D N 2.888 123.226 120.400 -0.103 0.000 2.185 266 D HA 0.487 5.127 4.640 0.000 0.000 0.247 266 D C 0.958 177.193 176.300 -0.109 0.000 1.027 266 D CA 0.025 53.969 54.000 -0.095 0.000 0.861 266 D CB 2.306 43.055 40.800 -0.085 0.000 1.202 266 D HN 0.473 nan 8.370 nan 0.000 0.453 267 S N 1.385 117.038 115.700 -0.078 0.000 2.512 267 S HA 0.037 4.507 4.470 0.000 0.000 0.216 267 S C 1.532 176.067 174.600 -0.108 0.000 1.006 267 S CA -0.004 58.207 58.200 0.018 0.000 0.915 267 S CB 0.056 63.340 63.200 0.139 0.000 0.824 267 S HN 0.329 nan 8.310 nan 0.000 0.497 268 V N 2.190 121.976 119.914 -0.212 0.000 2.307 268 V HA 0.092 4.212 4.120 0.000 0.000 0.245 268 V C 1.961 177.618 176.094 -0.728 0.000 1.045 268 V CA 1.760 63.840 62.300 -0.367 0.000 1.024 268 V CB -0.657 31.030 31.823 -0.226 0.000 0.651 268 V HN 0.571 nan 8.190 nan 0.000 0.449 269 M N -0.852 118.413 119.600 -0.558 0.000 2.589 269 M HA 0.199 4.679 4.480 0.000 0.000 0.344 269 M C 0.146 176.183 176.300 -0.439 0.000 1.168 269 M CA -0.097 54.800 55.300 -0.671 0.000 0.956 269 M CB 0.459 32.953 32.600 -0.176 0.000 1.370 269 M HN 0.116 nan 8.290 nan 0.000 0.518 270 T N 3.454 117.786 114.554 -0.370 0.000 2.822 270 T HA 0.092 4.442 4.350 0.000 0.000 0.288 270 T C -2.282 172.462 174.700 0.072 0.000 0.991 270 T CA -0.468 61.583 62.100 -0.083 0.000 1.176 270 T CB -0.313 68.596 68.868 0.069 0.000 0.951 270 T HN 0.112 nan 8.240 nan 0.000 0.526 271 P HA 0.070 nan 4.420 nan 0.000 0.267 271 P C -1.682 175.801 177.300 0.305 0.000 1.201 271 P CA -1.356 61.913 63.100 0.282 0.000 0.775 271 P CB -0.015 31.791 31.700 0.177 0.000 0.854 272 P HA -0.237 nan 4.420 nan 0.000 0.216 272 P C 1.426 178.857 177.300 0.217 0.000 1.154 272 P CA 1.616 64.883 63.100 0.279 0.000 0.865 272 P CB -0.010 31.809 31.700 0.199 0.000 0.789 273 E N -0.985 119.314 120.200 0.165 0.000 2.047 273 E HA -0.224 4.126 4.350 0.000 0.000 0.191 273 E C 2.258 178.935 176.600 0.128 0.000 0.987 273 E CA 0.797 57.273 56.400 0.128 0.000 0.799 273 E CB -0.124 29.631 29.700 0.093 0.000 0.752 273 E HN -0.129 nan 8.360 nan 0.000 0.449 274 R N 0.988 121.560 120.500 0.119 0.000 2.075 274 R HA -0.088 4.252 4.340 0.000 0.000 0.232 274 R C 2.327 178.706 176.300 0.131 0.000 1.126 274 R CA 1.684 57.834 56.100 0.084 0.000 0.963 274 R CB -0.315 30.012 30.300 0.045 0.000 0.858 274 R HN 0.046 nan 8.270 nan 0.000 0.435 275 R N -0.373 120.273 120.500 0.243 0.000 2.080 275 R HA -0.124 4.216 4.340 0.000 0.000 0.236 275 R C 1.996 178.573 176.300 0.461 0.000 1.137 275 R CA 1.841 58.202 56.100 0.434 0.000 0.943 275 R CB -0.495 30.072 30.300 0.446 0.000 0.846 275 R HN 0.317 nan 8.270 nan 0.000 0.431 276 A N 0.465 123.496 122.820 0.351 0.000 1.933 276 A HA -0.224 4.096 4.320 0.000 0.000 0.218 276 A C 2.092 179.833 177.584 0.263 0.000 1.175 276 A CA 1.484 53.715 52.037 0.324 0.000 0.628 276 A CB -0.578 18.550 19.000 0.214 0.000 0.814 276 A HN 0.577 nan 8.150 nan 0.000 0.444 277 Q N -0.619 119.288 119.800 0.178 0.000 2.084 277 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 277 Q C 2.266 178.317 176.000 0.085 0.000 0.978 277 Q CA 1.537 57.406 55.803 0.109 0.000 0.844 277 Q CB -0.322 28.453 28.738 0.061 0.000 0.898 277 Q HN 0.633 nan 8.270 nan 0.000 0.426 278 A N -0.158 122.693 122.820 0.051 0.000 1.902 278 A HA -0.196 4.124 4.320 0.000 0.000 0.217 278 A C 1.643 179.212 177.584 -0.025 0.000 1.181 278 A CA 1.327 53.307 52.037 -0.095 0.000 0.623 278 A CB -1.182 17.616 19.000 -0.337 0.000 0.818 278 A HN 0.642 nan 8.150 nan 0.000 0.443 279 W N -0.338 121.070 121.300 0.181 0.000 2.363 279 W HA -0.140 4.520 4.660 0.000 0.000 0.296 279 W C 2.631 179.207 176.519 0.094 0.000 1.212 279 W CA 1.236 58.674 57.345 0.154 0.000 1.260 279 W CB -0.002 29.542 29.460 0.140 0.000 1.131 279 W HN 0.430 nan 8.180 nan 0.000 0.530 280 Q N 0.554 120.531 119.800 0.295 0.000 2.230 280 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 280 Q C 2.108 178.182 176.000 0.123 0.000 0.963 280 Q CA 0.963 56.877 55.803 0.186 0.000 0.866 280 Q CB -0.068 28.756 28.738 0.144 0.000 0.931 280 Q HN 0.174 nan 8.270 nan 0.000 0.452 281 R N 0.269 120.820 120.500 0.085 0.000 2.090 281 R HA -0.001 4.339 4.340 0.000 0.000 0.228 281 R C 2.395 178.710 176.300 0.026 0.000 1.110 281 R CA 0.520 56.639 56.100 0.031 0.000 0.973 281 R CB -0.626 29.662 30.300 -0.020 0.000 0.869 281 R HN 0.313 nan 8.270 nan 0.000 0.440 282 L N 0.152 121.400 121.223 0.042 0.000 2.046 282 L HA -0.151 4.189 4.340 0.000 0.000 0.208 282 L C 2.415 179.355 176.870 0.117 0.000 1.077 282 L CA 0.917 55.782 54.840 0.041 0.000 0.747 282 L CB -0.427 41.667 42.059 0.059 0.000 0.896 282 L HN -0.087 nan 8.230 nan 0.000 0.432 283 V N -0.181 119.836 119.914 0.172 0.000 2.392 283 V HA -0.313 3.807 4.120 0.000 0.000 0.249 283 V C 2.594 178.759 176.094 0.119 0.000 1.059 283 V CA 1.920 64.321 62.300 0.168 0.000 1.051 283 V CB -0.818 31.095 31.823 0.150 0.000 0.658 283 V HN 0.509 nan 8.190 nan 0.000 0.455 284 A N -0.733 122.138 122.820 0.084 0.000 1.935 284 A HA -0.111 4.209 4.320 0.000 0.000 0.214 284 A C 1.889 179.497 177.584 0.040 0.000 1.178 284 A CA 1.518 53.590 52.037 0.058 0.000 0.640 284 A CB -0.253 18.774 19.000 0.045 0.000 0.825 284 A HN 0.532 nan 8.150 nan 0.000 0.447 285 D N -1.294 119.117 120.400 0.019 0.000 2.388 285 D HA 0.147 4.787 4.640 0.000 0.000 0.208 285 D C -0.146 176.131 176.300 -0.040 0.000 1.035 285 D CA 0.073 54.066 54.000 -0.012 0.000 0.875 285 D CB 0.120 40.898 40.800 -0.037 0.000 0.984 285 D HN 0.247 nan 8.370 nan 0.000 0.508 286 L N 3.694 124.890 121.223 -0.045 0.000 2.278 286 L HA 0.274 4.614 4.340 0.000 0.000 0.287 286 L C -2.110 174.757 176.870 -0.005 0.000 1.072 286 L CA -1.682 53.081 54.840 -0.128 0.000 0.819 286 L CB 0.581 42.506 42.059 -0.224 0.000 1.176 286 L HN -0.181 nan 8.230 nan 0.000 0.435 287 P HA 0.077 nan 4.420 nan 0.000 0.272 287 P C 0.198 177.596 177.300 0.163 0.000 1.240 287 P CA -0.297 62.854 63.100 0.085 0.000 0.791 287 P CB 0.835 32.580 31.700 0.075 0.000 0.978 288 E N 0.654 120.979 120.200 0.208 0.000 2.077 288 E HA -0.134 4.217 4.350 0.000 0.000 0.193 288 E C 1.951 178.706 176.600 0.258 0.000 0.989 288 E CA 1.813 58.393 56.400 0.301 0.000 0.800 288 E CB -0.671 29.141 29.700 0.187 0.000 0.746 288 E HN 0.581 nan 8.360 nan 0.000 0.452 289 S N 0.600 116.391 115.700 0.152 0.000 2.402 289 S HA -0.204 4.266 4.470 0.000 0.000 0.233 289 S C 1.991 176.641 174.600 0.083 0.000 1.030 289 S CA 1.065 59.327 58.200 0.104 0.000 1.003 289 S CB -0.765 62.477 63.200 0.070 0.000 0.813 289 S HN 0.276 nan 8.310 nan 0.000 0.477 290 F N 2.088 121.985 119.950 -0.089 0.000 2.126 290 F HA -0.108 4.419 4.527 0.000 0.000 0.299 290 F C 1.977 177.677 175.800 -0.167 0.000 1.096 290 F CA 1.248 59.134 58.000 -0.189 0.000 1.255 290 F CB -0.586 38.204 39.000 -0.350 0.000 0.997 290 F HN 0.136 nan 8.300 nan 0.000 0.479 291 Y N -0.182 120.159 120.300 0.069 0.000 2.274 291 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 291 Y C 2.874 178.712 175.900 -0.104 0.000 1.145 291 Y CA 1.656 59.741 58.100 -0.025 0.000 1.203 291 Y CB -1.269 37.218 38.460 0.045 0.000 0.984 291 Y HN 0.234 nan 8.280 nan 0.000 0.533 292 T N -2.634 111.955 114.554 0.057 0.000 3.031 292 T HA -0.055 4.295 4.350 0.000 0.000 0.254 292 T C 1.628 176.305 174.700 -0.039 0.000 1.060 292 T CA 0.711 62.818 62.100 0.011 0.000 1.135 292 T CB -0.048 68.843 68.868 0.038 0.000 0.896 292 T HN 0.342 nan 8.240 nan 0.000 0.472 293 Q N 0.276 120.031 119.800 -0.076 0.000 2.187 293 Q HA 0.311 4.651 4.340 0.000 0.000 0.199 293 Q C 2.176 178.160 176.000 -0.027 0.000 0.957 293 Q CA 1.155 56.938 55.803 -0.033 0.000 0.857 293 Q CB -0.012 28.711 28.738 -0.025 0.000 0.929 293 Q HN 0.700 nan 8.270 nan 0.000 0.453 294 A N -0.271 122.390 122.820 -0.266 0.000 2.390 294 A HA 0.506 4.826 4.320 0.000 0.000 0.232 294 A C 0.483 177.928 177.584 -0.232 0.000 1.233 294 A CA 0.028 51.897 52.037 -0.280 0.000 0.907 294 A CB 0.554 19.047 19.000 -0.846 0.000 0.967 294 A HN 0.196 nan 8.150 nan 0.000 0.512 295 A N 0.172 122.881 122.820 -0.184 0.000 2.317 295 A HA 0.682 5.002 4.320 0.000 0.000 0.327 295 A C -0.272 177.270 177.584 -0.070 0.000 1.178 295 A CA -0.472 51.501 52.037 -0.107 0.000 0.817 295 A CB 0.580 19.537 19.000 -0.073 0.000 1.189 295 A HN 0.205 nan 8.150 nan 0.000 0.489 296 K N 1.511 121.871 120.400 -0.066 0.000 2.413 296 K HA 0.307 4.627 4.320 0.000 0.000 0.257 296 K C -0.629 175.913 176.600 -0.097 0.000 0.946 296 K CA -0.259 55.984 56.287 -0.072 0.000 0.823 296 K CB 1.330 33.785 32.500 -0.074 0.000 1.109 296 K HN 0.837 nan 8.250 nan 0.000 0.427 297 E N 5.205 125.373 120.200 -0.053 0.000 2.259 297 E HA 0.271 4.621 4.350 0.000 0.000 0.281 297 E C -0.617 175.929 176.600 -0.090 0.000 1.027 297 E CA -0.529 55.863 56.400 -0.013 0.000 0.838 297 E CB 0.648 30.398 29.700 0.084 0.000 1.066 297 E HN 0.561 nan 8.360 nan 0.000 0.401 298 I N 0.327 120.819 120.570 -0.130 0.000 3.108 298 I HA 0.555 4.725 4.170 0.000 0.000 0.312 298 I C -0.288 175.786 176.117 -0.072 0.000 1.095 298 I CA -1.015 60.180 61.300 -0.176 0.000 1.000 298 I CB 2.036 39.765 38.000 -0.451 0.000 1.229 298 I HN 0.423 nan 8.210 nan 0.000 0.454 299 S N 2.321 117.989 115.700 -0.052 0.000 2.672 299 S HA 0.329 4.799 4.470 0.000 0.000 0.276 299 S C 0.795 175.376 174.600 -0.032 0.000 1.207 299 S CA -0.704 57.471 58.200 -0.040 0.000 1.002 299 S CB 1.752 64.934 63.200 -0.030 0.000 0.998 299 S HN 0.837 nan 8.310 nan 0.000 0.542 300 L N 2.123 123.323 121.223 -0.038 0.000 1.997 300 L HA -0.140 4.200 4.340 0.000 0.000 0.216 300 L C 2.577 179.442 176.870 -0.009 0.000 1.074 300 L CA 2.848 57.672 54.840 -0.027 0.000 0.763 300 L CB -1.512 40.521 42.059 -0.044 0.000 0.890 300 L HN 1.019 nan 8.230 nan 0.000 0.434 301 S N -0.882 114.813 115.700 -0.007 0.000 2.481 301 S HA -0.135 4.335 4.470 0.000 0.000 0.231 301 S C 1.482 176.100 174.600 0.030 0.000 0.996 301 S CA 0.627 58.829 58.200 0.003 0.000 0.942 301 S CB -0.743 62.454 63.200 -0.005 0.000 0.768 301 S HN 0.792 nan 8.310 nan 0.000 0.520 302 E N 0.763 120.995 120.200 0.053 0.000 2.465 302 E HA 0.429 4.779 4.350 0.000 0.000 0.191 302 E C 1.655 178.369 176.600 0.190 0.000 1.053 302 E CA 0.329 56.800 56.400 0.120 0.000 0.869 302 E CB -0.086 29.707 29.700 0.155 0.000 0.977 302 E HN 0.539 nan 8.360 nan 0.000 0.483 303 A N 2.574 125.459 122.820 0.108 0.000 1.940 303 A HA -0.079 4.241 4.320 0.000 0.000 0.219 303 A C -0.142 177.531 177.584 0.149 0.000 1.176 303 A CA 1.029 53.137 52.037 0.118 0.000 0.631 303 A CB -1.210 17.822 19.000 0.052 0.000 0.814 303 A HN 0.288 nan 8.150 nan 0.000 0.446 304 P HA -0.127 nan 4.420 nan 0.000 0.218 304 P C 0.953 178.289 177.300 0.060 0.000 1.148 304 P CA 1.185 64.322 63.100 0.062 0.000 0.822 304 P CB -0.160 31.557 31.700 0.029 0.000 0.784 305 N N -0.808 117.940 118.700 0.080 0.000 2.061 305 N HA -0.159 4.581 4.740 0.000 0.000 0.193 305 N C 1.460 176.902 175.510 -0.114 0.000 1.030 305 N CA 1.392 54.421 53.050 -0.034 0.000 0.856 305 N CB -1.040 37.401 38.487 -0.077 0.000 1.023 305 N HN 0.206 nan 8.380 nan 0.000 0.424 306 F N 0.951 120.898 119.950 -0.005 0.000 2.367 306 F HA 0.164 4.691 4.527 0.000 0.000 0.298 306 F C 2.287 178.083 175.800 -0.007 0.000 1.094 306 F CA 0.408 58.407 58.000 -0.002 0.000 1.409 306 F CB -0.501 38.503 39.000 0.007 0.000 1.064 306 F HN -0.001 nan 8.300 nan 0.000 0.528 307 A N -0.148 122.755 122.820 0.138 0.000 1.877 307 A HA -0.225 4.095 4.320 0.000 0.000 0.216 307 A C 2.228 179.810 177.584 -0.004 0.000 1.186 307 A CA 1.822 53.889 52.037 0.050 0.000 0.620 307 A CB -0.781 18.235 19.000 0.027 0.000 0.822 307 A HN 0.390 nan 8.150 nan 0.000 0.443 308 E N -0.244 119.945 120.200 -0.018 0.000 2.110 308 E HA -0.123 4.227 4.350 0.000 0.000 0.193 308 E C 2.147 178.719 176.600 -0.047 0.000 0.988 308 E CA 0.890 57.266 56.400 -0.041 0.000 0.804 308 E CB -0.193 29.477 29.700 -0.050 0.000 0.745 308 E HN 0.552 nan 8.360 nan 0.000 0.458 309 A N 1.028 123.809 122.820 -0.065 0.000 1.898 309 A HA -0.146 4.174 4.320 0.000 0.000 0.216 309 A C 2.121 179.705 177.584 -0.001 0.000 1.181 309 A CA 0.991 52.988 52.037 -0.066 0.000 0.620 309 A CB -0.529 18.384 19.000 -0.146 0.000 0.819 309 A HN 0.271 nan 8.150 nan 0.000 0.442 310 I N 0.067 120.657 120.570 0.032 0.000 2.163 310 I HA -0.261 3.909 4.170 0.000 0.000 0.243 310 I C 2.099 178.258 176.117 0.070 0.000 1.085 310 I CA 1.077 62.420 61.300 0.072 0.000 1.347 310 I CB -0.235 37.804 38.000 0.065 0.000 1.044 310 I HN 0.244 nan 8.210 nan 0.000 0.408 311 I N 0.610 121.174 120.570 -0.010 0.000 2.361 311 I HA -0.237 3.933 4.170 0.000 0.000 0.251 311 I C 1.576 177.718 176.117 0.043 0.000 1.133 311 I CA 1.525 62.818 61.300 -0.012 0.000 1.413 311 I CB -1.322 36.636 38.000 -0.069 0.000 1.073 311 I HN 0.333 nan 8.210 nan 0.000 0.424 312 N N 1.026 119.739 118.700 0.022 0.000 2.322 312 N HA -0.033 4.707 4.740 0.000 0.000 0.194 312 N C 0.171 175.696 175.510 0.026 0.000 1.126 312 N CA 0.079 53.140 53.050 0.017 0.000 0.845 312 N CB -0.470 38.011 38.487 -0.010 0.000 0.976 312 N HN 0.405 nan 8.380 nan 0.000 0.475 313 N N 0.935 119.665 118.700 0.050 0.000 2.756 313 N HA -0.208 4.532 4.740 0.000 0.000 0.248 313 N C -0.634 174.890 175.510 0.023 0.000 1.062 313 N CA 0.218 53.297 53.050 0.050 0.000 0.696 313 N CB -0.584 37.931 38.487 0.047 0.000 0.946 313 N HN 0.365 nan 8.380 nan 0.000 0.548 314 Q N 0.041 119.849 119.800 0.013 0.000 2.086 314 Q HA 0.292 4.632 4.340 0.000 0.000 0.220 314 Q C -0.608 175.386 176.000 -0.010 0.000 0.792 314 Q CA -0.293 55.502 55.803 -0.013 0.000 1.062 314 Q CB 0.929 29.642 28.738 -0.041 0.000 1.198 314 Q HN 0.401 nan 8.270 nan 0.000 0.466 315 I N 0.745 121.328 120.570 0.022 0.000 2.607 315 I HA 0.277 4.447 4.170 0.000 0.000 0.305 315 I C -0.995 175.126 176.117 0.006 0.000 0.995 315 I CA -0.502 60.822 61.300 0.041 0.000 1.148 315 I CB 1.851 39.907 38.000 0.094 0.000 1.323 315 I HN -0.080 nan 8.210 nan 0.000 0.461 316 Q N 4.050 123.828 119.800 -0.037 0.000 2.271 316 Q HA 0.544 4.884 4.340 0.000 0.000 0.268 316 Q C -0.052 175.855 176.000 -0.156 0.000 1.021 316 Q CA 0.030 55.741 55.803 -0.154 0.000 0.802 316 Q CB 1.689 30.229 28.738 -0.331 0.000 1.282 316 Q HN 1.051 nan 8.270 nan 0.000 0.431 317 G N 2.988 111.761 108.800 -0.045 0.000 2.527 317 G HA2 -0.242 3.718 3.960 0.000 0.000 0.268 317 G HA3 -0.242 3.718 3.960 0.000 0.000 0.268 317 G C -0.853 174.079 174.900 0.052 0.000 1.175 317 G CA -0.366 44.767 45.100 0.056 0.000 0.962 317 G HN 0.531 nan 8.290 nan 0.000 0.560 318 R N 0.309 120.817 120.500 0.012 0.000 2.599 318 R HA 0.606 4.946 4.340 0.000 0.000 0.295 318 R C -0.880 175.424 176.300 0.008 0.000 0.963 318 R CA -0.440 55.684 56.100 0.040 0.000 0.883 318 R CB 1.583 31.920 30.300 0.061 0.000 1.171 318 R HN 0.546 nan 8.270 nan 0.000 0.450 319 T N 3.629 118.196 114.554 0.022 0.000 2.781 319 T HA 0.235 4.585 4.350 0.000 0.000 0.305 319 T C -0.049 174.647 174.700 -0.007 0.000 1.001 319 T CA -0.482 61.594 62.100 -0.040 0.000 0.950 319 T CB 0.380 69.223 68.868 -0.041 0.000 0.955 319 T HN 0.210 nan 8.240 nan 0.000 0.471 320 L N 5.591 126.809 121.223 -0.008 0.000 2.326 320 L HA 0.607 4.947 4.340 0.000 0.000 0.278 320 L C -0.719 176.212 176.870 0.101 0.000 1.092 320 L CA -0.225 54.660 54.840 0.075 0.000 0.810 320 L CB 0.936 43.034 42.059 0.064 0.000 1.153 320 L HN 0.363 nan 8.230 nan 0.000 0.439 321 V N 5.465 125.492 119.914 0.188 0.000 2.350 321 V HA 0.331 4.451 4.120 0.000 0.000 0.285 321 V C 0.065 176.279 176.094 0.199 0.000 1.014 321 V CA -0.853 61.527 62.300 0.135 0.000 0.831 321 V CB 1.117 32.985 31.823 0.075 0.000 1.000 321 V HN 0.735 nan 8.190 nan 0.000 0.433 322 K N 3.560 124.003 120.400 0.072 0.000 2.349 322 K HA 0.293 4.613 4.320 0.000 0.000 0.289 322 K C 0.593 177.043 176.600 -0.249 0.000 1.064 322 K CA -0.193 55.910 56.287 -0.308 0.000 0.947 322 K CB 1.210 33.520 32.500 -0.317 0.000 1.007 322 K HN 0.522 nan 8.250 nan 0.000 0.478 323 V N 3.718 123.451 119.914 -0.301 0.000 2.379 323 V HA -0.125 3.995 4.120 0.000 0.000 0.243 323 V C 0.860 176.845 176.094 -0.181 0.000 1.035 323 V CA 1.087 63.284 62.300 -0.171 0.000 1.035 323 V CB -0.414 31.343 31.823 -0.111 0.000 0.673 323 V HN 0.794 nan 8.190 nan 0.000 0.457 324 N N 0.000 118.550 118.700 -0.250 0.000 1.763 324 N HA 0.000 4.740 4.740 0.000 0.000 0.220 324 N CA 0.000 52.927 53.050 -0.205 0.000 0.885 324 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 324 N HN 0.000 nan 8.380 nan 0.000 0.667