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 2rca_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPKLRVVTLV EHPFVFTRES DEDGQcPAGQ LcLDPGTNDS ARLDALFAAL DATA SEQUENCE VNGSVPRTLR RccYGYCIDL LERLAEDLAF DFELYIVGDG KYGALRDGRW DATA SEQUENCE TGLVGDLLAG RAHMAVTSFS INSARSQVVD FTSPFFSTSL GIMVRTRGTE DATA SEQUENCE LSGIHDPKLH HPSQGFRFGT VWESSAEAYI KASFPEMHAH MRRHSAPTTP DATA SEQUENCE HGVAMLTSDP PKLNAFIMDK SLLDYEVSID ADCKLLTVGK PFAIEGYGIG DATA SEQUENCE LPQNSPLTSN LSEFISRYKS SGFIDLLHDK WY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.326 176.300 0.043 0.000 0.893 4 R CA 0.000 56.124 56.100 0.040 0.000 0.921 4 R CB 0.000 30.322 30.300 0.036 0.000 0.687 5 P HA 0.062 nan 4.420 nan 0.000 0.269 5 P C -1.116 176.197 177.300 0.022 0.000 1.215 5 P CA -0.244 62.861 63.100 0.009 0.000 0.780 5 P CB 0.899 32.582 31.700 -0.028 0.000 0.898 6 K N 2.395 122.779 120.400 -0.025 0.000 2.293 6 K HA 0.420 4.739 4.320 -0.001 0.000 0.267 6 K C -0.687 175.849 176.600 -0.107 0.000 1.010 6 K CA -0.538 55.745 56.287 -0.006 0.000 0.875 6 K CB 0.335 32.835 32.500 0.001 0.000 1.106 6 K HN 0.404 nan 8.250 nan 0.000 0.450 7 L N 4.109 125.279 121.223 -0.088 0.000 2.309 7 L HA 0.507 4.847 4.340 -0.001 0.000 0.282 7 L C 0.170 177.071 176.870 0.052 0.000 1.036 7 L CA -0.954 53.735 54.840 -0.252 0.000 0.806 7 L CB 1.542 43.362 42.059 -0.398 0.000 1.220 7 L HN 0.563 nan 8.230 nan 0.000 0.429 8 R N 2.256 122.902 120.500 0.242 0.000 2.229 8 R HA 0.565 4.905 4.340 -0.001 0.000 0.328 8 R C -1.421 174.975 176.300 0.159 0.000 1.009 8 R CA -0.419 55.757 56.100 0.127 0.000 0.864 8 R CB 1.153 31.444 30.300 -0.014 0.000 1.085 8 R HN 0.453 nan 8.270 nan 0.000 0.453 9 V N 5.591 125.584 119.914 0.131 0.000 2.448 9 V HA 0.299 4.418 4.120 -0.001 0.000 0.295 9 V C -0.350 175.675 176.094 -0.114 0.000 1.025 9 V CA -0.832 61.485 62.300 0.030 0.000 0.859 9 V CB 1.662 33.489 31.823 0.007 0.000 0.988 9 V HN 0.560 nan 8.190 nan 0.000 0.431 10 V N 4.736 124.480 119.914 -0.283 0.000 2.539 10 V HA 0.753 4.872 4.120 -0.001 0.000 0.292 10 V C 0.198 176.059 176.094 -0.387 0.000 1.045 10 V CA 0.517 62.433 62.300 -0.639 0.000 0.945 10 V CB 1.972 33.391 31.823 -0.674 0.000 0.993 10 V HN 1.071 nan 8.190 nan 0.000 0.464 11 T N 5.468 119.786 114.554 -0.393 0.000 2.716 11 T HA 0.666 5.015 4.350 -0.001 0.000 0.286 11 T C -1.542 172.979 174.700 -0.298 0.000 1.052 11 T CA -0.582 61.352 62.100 -0.277 0.000 1.024 11 T CB 1.507 70.268 68.868 -0.178 0.000 1.349 11 T HN 0.778 nan 8.240 nan 0.000 0.525 12 L N 1.753 122.807 121.223 -0.283 0.000 2.493 12 L HA 0.689 5.028 4.340 -0.001 0.000 0.265 12 L C -1.258 175.459 176.870 -0.255 0.000 0.954 12 L CA -0.862 53.783 54.840 -0.326 0.000 0.844 12 L CB 1.979 43.708 42.059 -0.550 0.000 1.302 12 L HN 0.465 nan 8.230 nan 0.000 0.405 13 V N 3.579 123.366 119.914 -0.212 0.000 2.415 13 V HA 0.317 4.437 4.120 -0.001 0.000 0.267 13 V C -0.213 175.750 176.094 -0.218 0.000 1.042 13 V CA 0.049 62.243 62.300 -0.177 0.000 1.000 13 V CB 0.731 32.483 31.823 -0.118 0.000 1.015 13 V HN 0.695 nan 8.190 nan 0.000 0.478 14 E N 3.304 123.376 120.200 -0.213 0.000 2.294 14 E HA 0.353 4.702 4.350 -0.001 0.000 0.272 14 E C -0.716 175.732 176.600 -0.254 0.000 0.896 14 E CA -0.486 55.793 56.400 -0.202 0.000 0.802 14 E CB 1.054 30.718 29.700 -0.061 0.000 1.267 14 E HN 0.800 nan 8.360 nan 0.000 0.406 15 H N 4.667 123.423 119.070 -0.524 0.000 2.652 15 H HA 0.206 4.762 4.556 -0.001 0.000 0.349 15 H C -1.639 173.131 175.328 -0.929 0.000 1.099 15 H CA -1.965 53.443 56.048 -1.068 0.000 1.417 15 H CB 1.140 30.376 29.762 -0.876 0.000 1.457 15 H HN 0.380 nan 8.280 nan 0.000 0.568 16 P HA 0.034 nan 4.420 nan 0.000 0.263 16 P C 0.166 176.770 177.300 -1.160 0.000 1.448 16 P CA 0.168 62.394 63.100 -1.457 0.000 0.983 16 P CB 0.023 30.948 31.700 -1.293 0.000 1.481 17 F N 0.077 119.614 119.950 -0.688 0.000 2.187 17 F HA 0.023 4.550 4.527 -0.001 0.000 0.295 17 F C 1.273 176.790 175.800 -0.473 0.000 1.091 17 F CA 1.059 58.766 58.000 -0.489 0.000 1.308 17 F CB -0.053 38.716 39.000 -0.386 0.000 1.030 17 F HN -0.281 nan 8.300 nan 0.000 0.487 18 V N 0.068 119.751 119.914 -0.385 0.000 2.612 18 V HA 0.298 4.417 4.120 -0.001 0.000 0.301 18 V C -0.925 174.892 176.094 -0.462 0.000 1.059 18 V CA -1.008 61.082 62.300 -0.350 0.000 0.886 18 V CB 1.761 33.465 31.823 -0.199 0.000 1.007 18 V HN -0.126 nan 8.190 nan 0.000 0.426 19 F N 1.944 121.538 119.950 -0.594 0.000 2.541 19 F HA 0.852 5.379 4.527 -0.001 0.000 0.331 19 F C 0.630 176.095 175.800 -0.558 0.000 1.057 19 F CA -0.535 57.063 58.000 -0.671 0.000 0.975 19 F CB 2.421 40.544 39.000 -1.461 0.000 1.246 19 F HN 0.524 nan 8.300 nan 0.000 0.484 20 T N -0.784 113.769 114.554 -0.002 0.000 2.896 20 T HA 0.803 5.153 4.350 -0.001 0.000 0.297 20 T C -0.915 173.953 174.700 0.280 0.000 1.108 20 T CA -1.074 61.101 62.100 0.125 0.000 1.004 20 T CB 2.378 71.307 68.868 0.102 0.000 1.159 20 T HN 0.836 nan 8.240 nan 0.000 0.499 21 R N 0.647 121.336 120.500 0.315 0.000 2.930 21 R HA 0.662 5.002 4.340 -0.001 0.000 0.257 21 R C -0.399 175.980 176.300 0.133 0.000 1.107 21 R CA -1.162 55.070 56.100 0.220 0.000 0.999 21 R CB 1.123 31.535 30.300 0.186 0.000 1.209 21 R HN 0.864 nan 8.270 nan 0.000 0.486 22 E N 0.932 121.185 120.200 0.089 0.000 2.408 22 E HA 0.157 4.506 4.350 -0.001 0.000 0.259 22 E C -0.451 176.181 176.600 0.053 0.000 1.110 22 E CA -0.703 55.735 56.400 0.062 0.000 0.929 22 E CB 0.786 30.513 29.700 0.044 0.000 0.971 22 E HN 0.626 nan 8.360 nan 0.000 0.438 23 S N 1.359 117.086 115.700 0.044 0.000 2.624 23 S HA 0.072 4.541 4.470 -0.001 0.000 0.263 23 S C 0.077 174.690 174.600 0.022 0.000 1.287 23 S CA -0.469 57.752 58.200 0.035 0.000 0.990 23 S CB 0.664 63.883 63.200 0.030 0.000 0.950 23 S HN 0.696 nan 8.310 nan 0.000 0.561 24 D N -0.221 120.188 120.400 0.016 0.000 2.414 24 D HA 0.123 4.763 4.640 -0.001 0.000 0.259 24 D C 0.803 177.107 176.300 0.008 0.000 1.269 24 D CA -0.420 53.585 54.000 0.009 0.000 1.028 24 D CB -0.141 40.662 40.800 0.004 0.000 1.093 24 D HN 0.694 nan 8.370 nan 0.000 0.545 25 E N -1.105 119.097 120.200 0.004 0.000 2.209 25 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 25 E C 0.509 177.111 176.600 0.003 0.000 0.993 25 E CA 1.176 57.578 56.400 0.003 0.000 0.819 25 E CB -0.027 29.674 29.700 0.001 0.000 0.745 25 E HN 0.407 nan 8.360 nan 0.000 0.477 26 D N -0.844 119.558 120.400 0.003 0.000 2.340 26 D HA 0.080 4.720 4.640 -0.001 0.000 0.217 26 D C 0.889 177.191 176.300 0.005 0.000 1.081 26 D CA 0.586 54.587 54.000 0.003 0.000 0.842 26 D CB 0.816 41.617 40.800 0.002 0.000 0.934 26 D HN 0.252 nan 8.370 nan 0.000 0.511 27 G N 1.227 110.031 108.800 0.007 0.000 2.160 27 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.251 27 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.251 27 G C 0.376 175.284 174.900 0.014 0.000 1.008 27 G CA 0.128 45.234 45.100 0.010 0.000 0.724 27 G HN 0.186 nan 8.290 nan 0.000 0.514 28 Q N -1.451 118.357 119.800 0.014 0.000 2.385 28 Q HA 0.716 5.056 4.340 -0.001 0.000 0.262 28 Q C -0.261 175.752 176.000 0.022 0.000 1.050 28 Q CA -0.542 55.272 55.803 0.018 0.000 0.903 28 Q CB 1.788 30.532 28.738 0.010 0.000 1.325 28 Q HN 0.406 nan 8.270 nan 0.000 0.485 29 c N 1.739 120.354 118.600 0.025 0.000 2.653 29 c HA 0.299 4.868 4.570 -0.001 0.000 0.291 29 c C -1.381 172.721 174.090 0.019 0.000 1.064 29 c CA -0.851 55.496 56.329 0.031 0.000 1.469 29 c CB 0.390 42.934 42.510 0.056 0.000 1.861 29 c HN 0.659 nan 8.230 nan 0.000 0.434 30 P HA 0.017 nan 4.420 nan 0.000 0.222 30 P C 0.297 177.593 177.300 -0.005 0.000 1.147 30 P CA 1.072 64.170 63.100 -0.003 0.000 0.790 30 P CB 0.322 32.015 31.700 -0.011 0.000 0.780 31 A N -0.761 122.054 122.820 -0.008 0.000 2.381 31 A HA 0.676 4.995 4.320 -0.001 0.000 0.299 31 A C 0.225 177.819 177.584 0.017 0.000 1.049 31 A CA -0.064 51.962 52.037 -0.018 0.000 0.715 31 A CB 1.062 20.015 19.000 -0.078 0.000 1.222 31 A HN 0.281 nan 8.150 nan 0.000 0.428 32 G N 0.983 109.824 108.800 0.067 0.000 2.582 32 G HA2 0.150 4.109 3.960 -0.001 0.000 0.222 32 G HA3 0.150 4.109 3.960 -0.001 0.000 0.222 32 G C -1.172 173.816 174.900 0.147 0.000 1.311 32 G CA -0.663 44.526 45.100 0.149 0.000 0.915 32 G HN 0.985 nan 8.290 nan 0.000 0.528 33 Q N -0.710 119.202 119.800 0.186 0.000 2.337 33 Q HA 0.561 4.901 4.340 -0.001 0.000 0.270 33 Q C -0.203 175.897 176.000 0.167 0.000 1.043 33 Q CA -1.020 54.895 55.803 0.188 0.000 0.794 33 Q CB 2.222 31.146 28.738 0.310 0.000 1.281 33 Q HN 0.928 nan 8.270 nan 0.000 0.446 34 L N 3.583 124.883 121.223 0.127 0.000 2.559 34 L HA 0.083 4.423 4.340 -0.001 0.000 0.274 34 L C -0.494 176.469 176.870 0.155 0.000 1.205 34 L CA 0.226 55.135 54.840 0.116 0.000 0.907 34 L CB -0.050 42.060 42.059 0.084 0.000 1.153 34 L HN 0.788 nan 8.230 nan 0.000 0.490 35 c N 5.119 123.798 118.600 0.132 0.000 2.516 35 c HA 0.547 5.117 4.570 -0.001 0.000 0.338 35 c C -0.201 173.945 174.090 0.093 0.000 1.132 35 c CA -1.526 54.893 56.329 0.150 0.000 1.310 35 c CB -0.176 42.417 42.510 0.139 0.000 1.898 35 c HN 0.804 nan 8.230 nan 0.000 0.452 36 L N 2.303 123.570 121.223 0.073 0.000 2.436 36 L HA 0.361 4.701 4.340 -0.001 0.000 0.265 36 L C 0.255 177.151 176.870 0.043 0.000 1.168 36 L CA 0.557 55.382 54.840 -0.026 0.000 0.815 36 L CB 0.610 42.518 42.059 -0.251 0.000 1.109 36 L HN 0.771 nan 8.230 nan 0.000 0.462 37 D N 1.705 122.110 120.400 0.010 0.000 2.634 37 D HA 0.262 4.901 4.640 -0.001 0.000 0.318 37 D C -1.751 174.557 176.300 0.012 0.000 1.226 37 D CA -1.607 52.412 54.000 0.031 0.000 0.899 37 D CB 0.837 41.650 40.800 0.022 0.000 1.025 37 D HN 0.146 nan 8.370 nan 0.000 0.501 38 P HA 0.153 nan 4.420 nan 0.000 0.222 38 P C 0.912 178.211 177.300 -0.001 0.000 1.153 38 P CA 0.731 63.816 63.100 -0.025 0.000 0.798 38 P CB 0.301 31.960 31.700 -0.067 0.000 0.796 39 G N -1.051 107.766 108.800 0.029 0.000 2.198 39 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.260 39 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.260 39 G C 0.169 175.081 174.900 0.020 0.000 1.025 39 G CA 0.494 45.609 45.100 0.025 0.000 0.769 39 G HN 0.654 nan 8.290 nan 0.000 0.507 40 T N -0.785 113.785 114.554 0.025 0.000 2.923 40 T HA 0.556 4.905 4.350 -0.001 0.000 0.311 40 T C 0.454 175.170 174.700 0.026 0.000 1.183 40 T CA 0.095 62.203 62.100 0.012 0.000 1.020 40 T CB 0.989 69.849 68.868 -0.014 0.000 1.165 40 T HN 0.517 nan 8.240 nan 0.000 0.482 41 N N 1.920 120.634 118.700 0.024 0.000 2.275 41 N HA 0.124 4.863 4.740 -0.001 0.000 0.236 41 N C -0.493 175.024 175.510 0.011 0.000 1.154 41 N CA -0.418 52.652 53.050 0.033 0.000 0.866 41 N CB 0.344 38.860 38.487 0.048 0.000 1.093 41 N HN 0.506 nan 8.380 nan 0.000 0.515 42 D N 0.502 120.898 120.400 -0.006 0.000 2.325 42 D HA 0.183 4.823 4.640 -0.001 0.000 0.251 42 D C 0.363 176.648 176.300 -0.024 0.000 1.196 42 D CA -0.039 53.954 54.000 -0.012 0.000 0.866 42 D CB 1.406 42.198 40.800 -0.013 0.000 1.101 42 D HN 0.032 nan 8.370 nan 0.000 0.476 43 S N 2.956 118.645 115.700 -0.019 0.000 2.368 43 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 43 S C 1.938 176.522 174.600 -0.027 0.000 1.030 43 S CA 1.226 59.409 58.200 -0.028 0.000 0.999 43 S CB -0.067 63.121 63.200 -0.019 0.000 0.844 43 S HN 0.703 nan 8.310 nan 0.000 0.459 44 A N 1.856 124.665 122.820 -0.018 0.000 1.933 44 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 44 A C 2.168 179.742 177.584 -0.015 0.000 1.175 44 A CA 1.088 53.118 52.037 -0.013 0.000 0.628 44 A CB -0.413 18.581 19.000 -0.009 0.000 0.814 44 A HN 0.369 nan 8.150 nan 0.000 0.444 45 R N -0.664 119.822 120.500 -0.024 0.000 2.081 45 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 45 R C 2.070 178.343 176.300 -0.045 0.000 1.131 45 R CA 1.384 57.465 56.100 -0.032 0.000 0.960 45 R CB -0.540 29.739 30.300 -0.035 0.000 0.856 45 R HN 0.515 nan 8.270 nan 0.000 0.436 46 L N 0.658 121.845 121.223 -0.061 0.000 2.046 46 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 46 L C 1.932 178.833 176.870 0.051 0.000 1.077 46 L CA 1.210 56.003 54.840 -0.079 0.000 0.747 46 L CB -0.461 41.488 42.059 -0.183 0.000 0.896 46 L HN 0.120 nan 8.230 nan 0.000 0.432 47 D N 0.080 120.503 120.400 0.037 0.000 2.123 47 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 47 D C 2.195 178.545 176.300 0.084 0.000 0.992 47 D CA 1.568 55.613 54.000 0.074 0.000 0.833 47 D CB -0.002 40.812 40.800 0.024 0.000 0.954 47 D HN 0.330 nan 8.370 nan 0.000 0.455 48 A N 0.271 123.111 122.820 0.033 0.000 1.930 48 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 48 A C 2.157 179.744 177.584 0.005 0.000 1.175 48 A CA 0.731 52.778 52.037 0.017 0.000 0.627 48 A CB -0.572 18.427 19.000 -0.003 0.000 0.815 48 A HN 0.207 nan 8.150 nan 0.000 0.443 49 L N -1.635 119.569 121.223 -0.031 0.000 2.027 49 L HA -0.029 4.310 4.340 -0.001 0.000 0.206 49 L C 2.197 178.988 176.870 -0.131 0.000 1.074 49 L CA 1.793 56.563 54.840 -0.117 0.000 0.745 49 L CB -0.640 41.292 42.059 -0.212 0.000 0.898 49 L HN 0.381 nan 8.230 nan 0.000 0.433 50 F N -0.525 119.406 119.950 -0.032 0.000 2.171 50 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 50 F C 2.471 178.270 175.800 -0.001 0.000 1.090 50 F CA 1.273 59.269 58.000 -0.008 0.000 1.293 50 F CB -1.019 37.979 39.000 -0.004 0.000 1.013 50 F HN 0.156 nan 8.300 nan 0.000 0.486 51 A N -0.044 122.876 122.820 0.166 0.000 1.933 51 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 51 A C 2.369 179.986 177.584 0.055 0.000 1.175 51 A CA 1.681 53.774 52.037 0.093 0.000 0.628 51 A CB -1.289 17.748 19.000 0.061 0.000 0.814 51 A HN 0.299 nan 8.150 nan 0.000 0.444 52 A N -0.390 122.446 122.820 0.027 0.000 2.070 52 A HA 0.037 4.356 4.320 -0.001 0.000 0.220 52 A C 2.043 179.629 177.584 0.004 0.000 1.159 52 A CA 1.194 53.233 52.037 0.004 0.000 0.656 52 A CB -0.569 18.420 19.000 -0.018 0.000 0.800 52 A HN 0.499 nan 8.150 nan 0.000 0.453 53 L N -0.878 120.353 121.223 0.014 0.000 2.079 53 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 53 L C 2.367 179.254 176.870 0.028 0.000 1.081 53 L CA 1.264 56.117 54.840 0.021 0.000 0.752 53 L CB -0.448 41.643 42.059 0.053 0.000 0.896 53 L HN 0.285 nan 8.230 nan 0.000 0.433 54 V N 0.162 120.099 119.914 0.038 0.000 2.599 54 V HA -0.079 4.041 4.120 -0.001 0.000 0.245 54 V C 1.151 177.257 176.094 0.020 0.000 1.046 54 V CA 1.592 63.911 62.300 0.030 0.000 1.065 54 V CB -0.320 31.525 31.823 0.037 0.000 0.703 54 V HN 0.689 nan 8.190 nan 0.000 0.464 55 N N -0.588 118.123 118.700 0.019 0.000 2.240 55 N HA 0.323 5.063 4.740 -0.001 0.000 0.240 55 N C 0.124 175.638 175.510 0.008 0.000 1.277 55 N CA 0.612 53.670 53.050 0.012 0.000 0.873 55 N CB 0.794 39.290 38.487 0.014 0.000 1.222 55 N HN 0.283 nan 8.380 nan 0.000 0.507 56 G N -0.859 107.944 108.800 0.005 0.000 3.137 56 G HA2 0.580 4.539 3.960 -0.001 0.000 0.196 56 G HA3 0.580 4.539 3.960 -0.001 0.000 0.196 56 G C -1.595 173.303 174.900 -0.004 0.000 1.135 56 G CA -0.604 44.496 45.100 -0.001 0.000 0.803 56 G HN 0.139 nan 8.290 nan 0.000 0.619 57 S N -0.491 115.204 115.700 -0.010 0.000 2.673 57 S HA 0.485 4.955 4.470 -0.001 0.000 0.256 57 S C -1.148 173.440 174.600 -0.019 0.000 1.141 57 S CA -0.450 57.743 58.200 -0.011 0.000 1.109 57 S CB 0.825 64.020 63.200 -0.008 0.000 1.101 57 S HN 0.607 nan 8.310 nan 0.000 0.471 58 V N 7.761 127.659 119.914 -0.025 0.000 2.406 58 V HA 0.503 4.622 4.120 -0.001 0.000 0.272 58 V C -1.711 174.367 176.094 -0.027 0.000 1.043 58 V CA -1.523 60.754 62.300 -0.038 0.000 0.915 58 V CB 1.080 32.867 31.823 -0.061 0.000 0.988 58 V HN 0.706 nan 8.190 nan 0.000 0.466 59 P HA 0.314 nan 4.420 nan 0.000 0.276 59 P C 0.458 177.751 177.300 -0.013 0.000 1.252 59 P CA -0.568 62.523 63.100 -0.015 0.000 0.802 59 P CB 1.203 32.896 31.700 -0.013 0.000 1.035 60 R N -0.058 120.439 120.500 -0.005 0.000 2.200 60 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 60 R C 1.975 178.277 176.300 0.003 0.000 1.127 60 R CA 2.028 58.128 56.100 0.001 0.000 0.989 60 R CB -1.031 29.273 30.300 0.005 0.000 0.869 60 R HN 0.657 nan 8.270 nan 0.000 0.459 61 T N -1.069 113.486 114.554 0.000 0.000 2.929 61 T HA -0.069 4.281 4.350 -0.001 0.000 0.271 61 T C 1.583 176.282 174.700 -0.001 0.000 1.085 61 T CA 0.899 63.000 62.100 0.002 0.000 1.125 61 T CB -0.028 68.840 68.868 -0.000 0.000 0.874 61 T HN 0.194 nan 8.240 nan 0.000 0.494 62 L N -0.393 120.824 121.223 -0.011 0.000 2.728 62 L HA 0.391 4.730 4.340 -0.001 0.000 0.238 62 L C 0.655 177.512 176.870 -0.022 0.000 1.143 62 L CA -0.341 54.486 54.840 -0.021 0.000 0.937 62 L CB 0.147 42.181 42.059 -0.043 0.000 1.225 62 L HN 0.053 nan 8.230 nan 0.000 0.507 63 R N 0.590 121.087 120.500 -0.005 0.000 2.562 63 R HA 0.652 4.992 4.340 -0.001 0.000 0.298 63 R C -0.579 175.739 176.300 0.030 0.000 0.961 63 R CA -0.763 55.341 56.100 0.007 0.000 0.881 63 R CB 2.005 32.309 30.300 0.006 0.000 1.159 63 R HN -0.061 nan 8.270 nan 0.000 0.450 64 R N 0.898 121.427 120.500 0.048 0.000 2.855 64 R HA 0.492 4.831 4.340 -0.001 0.000 0.266 64 R C -1.153 175.203 176.300 0.093 0.000 1.034 64 R CA -0.813 55.330 56.100 0.071 0.000 0.944 64 R CB 1.720 32.064 30.300 0.073 0.000 1.219 64 R HN 0.623 nan 8.270 nan 0.000 0.474 65 c N 1.034 119.708 118.600 0.123 0.000 2.293 65 c HA 0.452 5.022 4.570 -0.001 0.000 0.323 65 c C 0.482 174.711 174.090 0.232 0.000 1.240 65 c CA -0.751 55.672 56.329 0.156 0.000 1.497 65 c CB 0.226 42.817 42.510 0.135 0.000 2.171 65 c HN 0.622 nan 8.230 nan 0.000 0.465 66 c N 3.811 122.532 118.600 0.202 0.000 2.463 66 c HA 0.757 5.327 4.570 -0.001 0.000 0.380 66 c C -0.154 174.097 174.090 0.268 0.000 1.264 66 c CA -0.076 56.354 56.329 0.168 0.000 2.161 66 c CB -0.686 41.884 42.510 0.101 0.000 2.515 66 c HN 0.909 nan 8.230 nan 0.000 0.565 67 Y N 0.343 120.673 120.300 0.051 0.000 2.689 67 Y HA 0.875 5.425 4.550 -0.001 0.000 0.333 67 Y C -0.124 175.690 175.900 -0.143 0.000 1.208 67 Y CA -0.164 57.941 58.100 0.008 0.000 1.055 67 Y CB 0.947 39.445 38.460 0.063 0.000 1.304 67 Y HN 1.199 nan 8.280 nan 0.000 0.455 68 G N -0.132 108.414 108.800 -0.422 0.000 2.347 68 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.341 68 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.341 68 G C -0.889 173.247 174.900 -1.272 0.000 1.287 68 G CA -0.289 44.010 45.100 -1.336 0.000 0.984 68 G HN 1.217 nan 8.290 nan 0.000 0.526 69 Y N 0.033 119.380 120.300 -1.588 0.000 2.114 69 Y HA -0.142 4.407 4.550 -0.001 0.000 0.282 69 Y C 3.038 178.760 175.900 -0.298 0.000 1.165 69 Y CA 3.106 60.730 58.100 -0.794 0.000 1.148 69 Y CB -0.591 37.524 38.460 -0.575 0.000 0.972 69 Y HN 0.571 nan 8.280 nan 0.000 0.504 70 C N -0.116 119.243 119.300 0.098 0.000 2.446 70 C HA -0.081 4.378 4.460 -0.001 0.000 0.279 70 C C 2.686 177.642 174.990 -0.057 0.000 1.366 70 C CA 0.416 59.474 59.018 0.067 0.000 1.763 70 C CB -1.302 26.477 27.740 0.065 0.000 1.929 70 C HN 0.567 nan 8.230 nan 0.000 0.509 71 I N 1.161 121.678 120.570 -0.088 0.000 2.353 71 I HA -0.084 4.085 4.170 -0.001 0.000 0.248 71 I C 2.073 178.197 176.117 0.012 0.000 1.119 71 I CA 1.592 62.866 61.300 -0.042 0.000 1.417 71 I CB -1.482 36.523 38.000 0.009 0.000 1.078 71 I HN 0.274 nan 8.210 nan 0.000 0.421 72 D N 0.924 121.347 120.400 0.039 0.000 2.117 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 72 D C 2.176 178.528 176.300 0.087 0.000 0.987 72 D CA 0.934 55.007 54.000 0.122 0.000 0.829 72 D CB -0.235 40.688 40.800 0.205 0.000 0.961 72 D HN 0.178 nan 8.370 nan 0.000 0.460 73 L N 0.420 121.644 121.223 0.002 0.000 2.017 73 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 73 L C 2.079 178.958 176.870 0.016 0.000 1.073 73 L CA 1.309 56.163 54.840 0.023 0.000 0.745 73 L CB -0.712 41.291 42.059 -0.093 0.000 0.894 73 L HN 0.034 nan 8.230 nan 0.000 0.432 74 L N -0.244 120.944 121.223 -0.060 0.000 2.046 74 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 74 L C 2.341 179.124 176.870 -0.145 0.000 1.077 74 L CA 1.840 56.596 54.840 -0.140 0.000 0.747 74 L CB -0.755 41.107 42.059 -0.328 0.000 0.896 74 L HN 0.415 nan 8.230 nan 0.000 0.432 75 E N -0.811 119.359 120.200 -0.049 0.000 2.085 75 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 75 E C 2.262 178.838 176.600 -0.039 0.000 0.994 75 E CA 1.181 57.616 56.400 0.058 0.000 0.801 75 E CB -0.160 29.613 29.700 0.121 0.000 0.743 75 E HN 0.303 nan 8.360 nan 0.000 0.453 76 R N 1.181 121.644 120.500 -0.062 0.000 2.075 76 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 76 R C 2.084 178.295 176.300 -0.149 0.000 1.126 76 R CA 1.204 57.198 56.100 -0.177 0.000 0.963 76 R CB -0.571 29.489 30.300 -0.399 0.000 0.858 76 R HN 0.150 nan 8.270 nan 0.000 0.435 77 L N -0.147 121.049 121.223 -0.045 0.000 2.046 77 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 77 L C 2.487 179.111 176.870 -0.410 0.000 1.077 77 L CA 1.451 56.266 54.840 -0.041 0.000 0.747 77 L CB -0.662 41.516 42.059 0.197 0.000 0.896 77 L HN 0.327 nan 8.230 nan 0.000 0.432 78 A N -0.318 122.098 122.820 -0.672 0.000 1.940 78 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 78 A C 2.173 179.350 177.584 -0.678 0.000 1.176 78 A CA 1.752 53.007 52.037 -1.303 0.000 0.631 78 A CB -0.405 18.256 19.000 -0.566 0.000 0.814 78 A HN 0.471 nan 8.150 nan 0.000 0.446 79 E N -0.299 119.672 120.200 -0.381 0.000 2.015 79 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 79 E C 1.470 177.898 176.600 -0.286 0.000 0.991 79 E CA 1.212 57.456 56.400 -0.261 0.000 0.802 79 E CB -0.221 29.367 29.700 -0.188 0.000 0.759 79 E HN 0.513 nan 8.360 nan 0.000 0.447 80 D N 0.218 120.394 120.400 -0.374 0.000 2.219 80 D HA -0.099 4.540 4.640 -0.001 0.000 0.205 80 D C 1.447 177.427 176.300 -0.534 0.000 0.970 80 D CA 0.909 54.589 54.000 -0.534 0.000 0.851 80 D CB 0.131 40.323 40.800 -1.013 0.000 0.943 80 D HN 0.088 nan 8.370 nan 0.000 0.488 81 L N -0.566 120.410 121.223 -0.412 0.000 2.693 81 L HA 0.398 4.738 4.340 -0.001 0.000 0.235 81 L C 0.778 177.641 176.870 -0.012 0.000 1.127 81 L CA -0.028 54.740 54.840 -0.120 0.000 0.914 81 L CB -0.124 42.010 42.059 0.124 0.000 1.193 81 L HN -0.057 nan 8.230 nan 0.000 0.502 82 A N 0.258 122.986 122.820 -0.154 0.000 2.800 82 A HA -0.225 4.094 4.320 -0.001 0.000 0.292 82 A C 0.138 177.733 177.584 0.019 0.000 1.474 82 A CA 1.073 53.060 52.037 -0.084 0.000 0.744 82 A CB -2.731 16.260 19.000 -0.015 0.000 1.044 82 A HN 0.421 nan 8.150 nan 0.000 0.489 83 F N -1.522 118.431 119.950 0.006 0.000 2.611 83 F HA 0.943 5.469 4.527 -0.001 0.000 0.324 83 F C -0.229 175.608 175.800 0.061 0.000 1.061 83 F CA -1.809 56.203 58.000 0.020 0.000 0.954 83 F CB 0.971 39.979 39.000 0.013 0.000 1.301 83 F HN 0.054 nan 8.300 nan 0.000 0.482 84 D N 0.804 121.395 120.400 0.317 0.000 2.326 84 D HA 0.579 5.219 4.640 -0.001 0.000 0.248 84 D C -0.942 175.581 176.300 0.372 0.000 1.001 84 D CA 0.082 54.181 54.000 0.165 0.000 0.961 84 D CB 2.131 42.935 40.800 0.006 0.000 1.183 84 D HN 0.570 nan 8.370 nan 0.000 0.502 85 F N -1.650 118.407 119.950 0.178 0.000 2.662 85 F HA 0.604 5.131 4.527 -0.001 0.000 0.312 85 F C -1.024 174.845 175.800 0.115 0.000 1.113 85 F CA -1.136 56.959 58.000 0.159 0.000 0.951 85 F CB 1.407 40.553 39.000 0.244 0.000 1.344 85 F HN 0.222 nan 8.300 nan 0.000 0.462 86 E N 1.943 122.344 120.200 0.335 0.000 2.340 86 E HA 0.725 5.074 4.350 -0.001 0.000 0.273 86 E C -2.154 174.693 176.600 0.411 0.000 0.891 86 E CA -1.008 55.575 56.400 0.306 0.000 0.757 86 E CB 3.032 32.840 29.700 0.180 0.000 1.231 86 E HN 0.790 nan 8.360 nan 0.000 0.439 87 L N 2.430 123.954 121.223 0.501 0.000 2.354 87 L HA 0.614 4.954 4.340 -0.001 0.000 0.269 87 L C -1.090 176.109 176.870 0.548 0.000 1.005 87 L CA -1.053 54.033 54.840 0.411 0.000 0.819 87 L CB 1.547 43.781 42.059 0.291 0.000 1.311 87 L HN 0.695 nan 8.230 nan 0.000 0.423 88 Y N 0.490 120.972 120.300 0.303 0.000 2.588 88 Y HA 0.734 5.283 4.550 -0.001 0.000 0.343 88 Y C -1.076 174.874 175.900 0.084 0.000 1.065 88 Y CA -1.305 56.911 58.100 0.194 0.000 1.038 88 Y CB 1.090 39.696 38.460 0.243 0.000 1.297 88 Y HN 0.287 nan 8.280 nan 0.000 0.467 89 I N 3.378 123.990 120.570 0.070 0.000 2.365 89 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 89 I C 0.051 176.171 176.117 0.006 0.000 1.004 89 I CA -1.172 60.093 61.300 -0.060 0.000 1.311 89 I CB 1.601 39.593 38.000 -0.013 0.000 1.401 89 I HN 0.647 nan 8.210 nan 0.000 0.491 90 V N 7.151 126.982 119.914 -0.139 0.000 2.720 90 V HA -0.029 4.091 4.120 -0.001 0.000 0.307 90 V C 1.475 177.591 176.094 0.036 0.000 1.071 90 V CA 0.995 63.275 62.300 -0.033 0.000 1.199 90 V CB 1.154 32.888 31.823 -0.148 0.000 0.900 90 V HN 1.022 nan 8.190 nan 0.000 0.494 91 G N 4.519 113.381 108.800 0.104 0.000 2.422 91 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 91 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 91 G C 0.904 175.824 174.900 0.034 0.000 1.146 91 G CA 0.903 46.045 45.100 0.071 0.000 0.769 91 G HN 0.983 nan 8.290 nan 0.000 0.547 92 D N -1.020 119.395 120.400 0.025 0.000 2.350 92 D HA 0.206 4.846 4.640 -0.001 0.000 0.213 92 D C 1.732 178.035 176.300 0.004 0.000 1.031 92 D CA 0.649 54.663 54.000 0.023 0.000 0.861 92 D CB -0.570 40.251 40.800 0.036 0.000 0.926 92 D HN 0.499 nan 8.370 nan 0.000 0.520 93 G N 0.115 108.890 108.800 -0.042 0.000 2.155 93 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 93 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 93 G C 0.039 174.852 174.900 -0.144 0.000 0.983 93 G CA 0.291 45.333 45.100 -0.096 0.000 0.676 93 G HN 0.358 nan 8.290 nan 0.000 0.528 94 K N -1.081 119.253 120.400 -0.110 0.000 2.208 94 K HA 0.606 4.926 4.320 -0.001 0.000 0.247 94 K C 0.717 177.232 176.600 -0.142 0.000 0.953 94 K CA -1.027 55.222 56.287 -0.064 0.000 0.837 94 K CB 1.029 33.581 32.500 0.086 0.000 1.131 94 K HN 0.051 nan 8.250 nan 0.000 0.431 95 Y N 0.445 120.757 120.300 0.020 0.000 2.184 95 Y HA 0.064 4.614 4.550 -0.001 0.000 0.290 95 Y C 1.298 177.267 175.900 0.115 0.000 1.129 95 Y CA 1.349 59.442 58.100 -0.013 0.000 1.144 95 Y CB 0.342 38.851 38.460 0.082 0.000 0.995 95 Y HN 0.807 nan 8.280 nan 0.000 0.513 96 G N -0.929 108.107 108.800 0.393 0.000 2.326 96 G HA2 0.487 4.446 3.960 -0.001 0.000 0.299 96 G HA3 0.487 4.446 3.960 -0.001 0.000 0.299 96 G C -1.733 173.484 174.900 0.528 0.000 1.643 96 G CA -0.537 44.832 45.100 0.448 0.000 0.916 96 G HN 0.429 nan 8.290 nan 0.000 0.700 97 A N 0.877 123.925 122.820 0.379 0.000 2.566 97 A HA 0.926 5.246 4.320 -0.001 0.000 0.292 97 A C -1.130 176.197 177.584 -0.427 0.000 1.112 97 A CA -0.796 51.272 52.037 0.052 0.000 0.707 97 A CB 1.925 20.943 19.000 0.030 0.000 1.302 97 A HN 2.093 nan 8.150 nan 0.000 0.409 98 L N 1.027 121.657 121.223 -0.988 0.000 2.260 98 L HA 0.645 4.984 4.340 -0.001 0.000 0.289 98 L C -0.043 176.551 176.870 -0.461 0.000 1.057 98 L CA 0.401 54.603 54.840 -1.063 0.000 0.811 98 L CB 0.099 41.445 42.059 -1.190 0.000 1.184 98 L HN 0.652 nan 8.230 nan 0.000 0.429 99 R N 3.754 124.070 120.500 -0.305 0.000 2.574 99 R HA 0.285 4.624 4.340 -0.001 0.000 0.288 99 R C -0.629 175.592 176.300 -0.132 0.000 1.004 99 R CA -0.867 55.127 56.100 -0.176 0.000 0.895 99 R CB 1.347 31.575 30.300 -0.120 0.000 1.191 99 R HN 0.651 nan 8.270 nan 0.000 0.444 100 D N 1.550 121.885 120.400 -0.109 0.000 2.751 100 D HA -0.191 4.449 4.640 -0.001 0.000 0.233 100 D C 0.859 177.115 176.300 -0.072 0.000 1.149 100 D CA 2.142 56.095 54.000 -0.078 0.000 0.682 100 D CB -0.844 39.919 40.800 -0.061 0.000 1.068 100 D HN 1.047 nan 8.370 nan 0.000 0.429 101 G N -0.984 107.757 108.800 -0.099 0.000 2.179 101 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 101 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 101 G C 0.432 175.294 174.900 -0.063 0.000 0.977 101 G CA 0.490 45.544 45.100 -0.076 0.000 0.641 101 G HN 0.647 nan 8.290 nan 0.000 0.533 102 R N -1.520 118.929 120.500 -0.084 0.000 2.807 102 R HA 0.550 4.889 4.340 -0.001 0.000 0.276 102 R C -0.927 175.343 176.300 -0.051 0.000 0.979 102 R CA -0.913 55.184 56.100 -0.005 0.000 0.928 102 R CB 1.183 31.502 30.300 0.031 0.000 1.191 102 R HN 0.120 nan 8.270 nan 0.000 0.471 103 W N 1.516 122.836 121.300 0.032 0.000 2.315 103 W HA 0.207 4.867 4.660 -0.001 0.000 0.316 103 W C 0.927 177.473 176.519 0.046 0.000 1.211 103 W CA 0.061 57.434 57.345 0.048 0.000 1.201 103 W CB 1.322 30.819 29.460 0.061 0.000 1.184 103 W HN 0.550 nan 8.180 nan 0.000 0.544 104 T N 0.297 115.027 114.554 0.294 0.000 2.880 104 T HA 0.784 5.133 4.350 -0.001 0.000 0.279 104 T C 0.952 175.780 174.700 0.214 0.000 0.990 104 T CA 0.063 62.279 62.100 0.193 0.000 0.938 104 T CB 0.881 69.824 68.868 0.126 0.000 1.206 104 T HN 1.125 nan 8.240 nan 0.000 0.573 105 G N 0.181 109.056 108.800 0.124 0.000 2.574 105 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.282 105 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.282 105 G C 0.752 175.665 174.900 0.022 0.000 1.257 105 G CA 0.327 45.464 45.100 0.061 0.000 0.956 105 G HN 0.979 nan 8.290 nan 0.000 0.560 106 L N -0.135 121.033 121.223 -0.093 0.000 2.042 106 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 106 L C 3.196 180.047 176.870 -0.030 0.000 1.076 106 L CA 1.642 56.360 54.840 -0.204 0.000 0.749 106 L CB -0.963 40.697 42.059 -0.666 0.000 0.893 106 L HN 0.419 nan 8.230 nan 0.000 0.432 107 V N 0.323 120.305 119.914 0.114 0.000 2.295 107 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 107 V C 2.671 178.800 176.094 0.059 0.000 1.049 107 V CA 2.030 64.388 62.300 0.098 0.000 1.024 107 V CB -1.347 30.494 31.823 0.031 0.000 0.648 107 V HN 0.566 nan 8.190 nan 0.000 0.447 108 G N -0.390 108.513 108.800 0.171 0.000 2.440 108 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 108 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 108 G C 1.220 176.174 174.900 0.091 0.000 1.154 108 G CA 1.137 46.338 45.100 0.167 0.000 0.767 108 G HN 0.503 nan 8.290 nan 0.000 0.552 109 D N 0.195 120.639 120.400 0.073 0.000 2.144 109 D HA -0.013 4.626 4.640 -0.001 0.000 0.200 109 D C 2.656 178.978 176.300 0.037 0.000 0.978 109 D CA 0.264 54.309 54.000 0.075 0.000 0.833 109 D CB -0.167 40.707 40.800 0.123 0.000 0.961 109 D HN 0.296 nan 8.370 nan 0.000 0.470 110 L N 0.035 121.261 121.223 0.005 0.000 2.017 110 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 110 L C 2.441 179.284 176.870 -0.046 0.000 1.073 110 L CA 0.793 55.613 54.840 -0.034 0.000 0.745 110 L CB -0.411 41.613 42.059 -0.058 0.000 0.894 110 L HN 0.072 nan 8.230 nan 0.000 0.432 111 L N -0.293 120.906 121.223 -0.040 0.000 2.083 111 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 111 L C 2.596 179.461 176.870 -0.008 0.000 1.083 111 L CA 1.074 55.895 54.840 -0.032 0.000 0.752 111 L CB -0.642 41.411 42.059 -0.010 0.000 0.899 111 L HN 0.246 nan 8.230 nan 0.000 0.433 112 A N -0.417 122.409 122.820 0.010 0.000 2.235 112 A HA 0.238 4.558 4.320 -0.001 0.000 0.208 112 A C 1.713 179.288 177.584 -0.015 0.000 1.172 112 A CA 0.738 52.781 52.037 0.009 0.000 0.786 112 A CB -0.549 18.467 19.000 0.027 0.000 0.804 112 A HN 0.538 nan 8.150 nan 0.000 0.479 113 G N -0.597 108.182 108.800 -0.035 0.000 2.147 113 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 113 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 113 G C 0.792 175.644 174.900 -0.080 0.000 1.005 113 G CA 0.551 45.607 45.100 -0.074 0.000 0.713 113 G HN 0.581 nan 8.290 nan 0.000 0.515 114 R N -0.205 120.279 120.500 -0.027 0.000 2.276 114 R HA 0.520 4.860 4.340 -0.001 0.000 0.196 114 R C 1.079 177.416 176.300 0.061 0.000 0.961 114 R CA 1.100 57.207 56.100 0.011 0.000 1.024 114 R CB 0.354 30.700 30.300 0.077 0.000 0.940 114 R HN 0.892 nan 8.270 nan 0.000 0.480 115 A N -1.072 121.748 122.820 0.000 0.000 2.589 115 A HA 0.373 4.693 4.320 -0.001 0.000 0.296 115 A C -0.869 176.650 177.584 -0.108 0.000 1.062 115 A CA -0.778 51.267 52.037 0.013 0.000 0.686 115 A CB 0.898 19.960 19.000 0.103 0.000 1.282 115 A HN 0.189 nan 8.150 nan 0.000 0.404 116 H N 0.883 119.934 119.070 -0.032 0.000 2.436 116 H HA 0.242 4.798 4.556 -0.001 0.000 0.294 116 H C 0.802 176.084 175.328 -0.076 0.000 1.048 116 H CA 1.991 57.999 56.048 -0.067 0.000 1.353 116 H CB 0.054 29.754 29.762 -0.104 0.000 1.414 116 H HN 0.717 nan 8.280 nan 0.000 0.536 117 M N -1.317 118.315 119.600 0.054 0.000 2.578 117 M HA 0.748 5.227 4.480 -0.001 0.000 0.276 117 M C -1.781 174.517 176.300 -0.004 0.000 1.245 117 M CA -1.348 53.958 55.300 0.011 0.000 0.871 117 M CB 2.730 35.323 32.600 -0.012 0.000 1.722 117 M HN -0.136 nan 8.290 nan 0.000 0.473 118 A N 1.641 124.481 122.820 0.033 0.000 2.318 118 A HA 0.791 5.111 4.320 -0.001 0.000 0.317 118 A C -1.166 176.473 177.584 0.092 0.000 1.159 118 A CA -0.742 51.290 52.037 -0.009 0.000 0.799 118 A CB 1.462 20.430 19.000 -0.053 0.000 1.194 118 A HN 0.697 nan 8.150 nan 0.000 0.479 119 V N 2.508 122.421 119.914 -0.001 0.000 2.447 119 V HA 0.789 4.908 4.120 -0.001 0.000 0.292 119 V C 0.125 176.216 176.094 -0.005 0.000 1.021 119 V CA 0.262 62.590 62.300 0.046 0.000 0.850 119 V CB 0.886 32.695 31.823 -0.025 0.000 1.005 119 V HN 1.248 nan 8.190 nan 0.000 0.426 120 T N 2.115 116.709 114.554 0.067 0.000 2.674 120 T HA 0.177 4.526 4.350 -0.001 0.000 0.298 120 T C -0.399 174.261 174.700 -0.067 0.000 1.775 120 T CA 0.253 62.344 62.100 -0.015 0.000 0.960 120 T CB 1.166 69.963 68.868 -0.118 0.000 1.976 120 T HN 0.703 nan 8.240 nan 0.000 0.459 121 S N 2.119 117.593 115.700 -0.377 0.000 4.175 121 S HA 0.373 4.842 4.470 -0.001 0.000 0.193 121 S C -0.472 173.510 174.600 -1.031 0.000 1.373 121 S CA -0.521 56.913 58.200 -1.277 0.000 0.908 121 S CB -1.111 61.312 63.200 -1.295 0.000 1.547 121 S HN 0.480 nan 8.310 nan 0.000 0.440 122 F N 2.915 122.445 119.950 -0.701 0.000 2.361 122 F HA 0.495 5.022 4.527 -0.001 0.000 0.364 122 F C 0.035 175.683 175.800 -0.254 0.000 1.120 122 F CA -1.821 56.029 58.000 -0.251 0.000 1.102 122 F CB 0.738 39.783 39.000 0.075 0.000 1.183 122 F HN 0.247 nan 8.300 nan 0.000 0.476 123 S N 6.853 122.491 115.700 -0.104 0.000 2.548 123 S HA 0.445 4.914 4.470 -0.001 0.000 0.277 123 S C 0.200 174.447 174.600 -0.588 0.000 1.315 123 S CA -0.467 57.605 58.200 -0.214 0.000 1.050 123 S CB 0.553 63.670 63.200 -0.139 0.000 0.918 123 S HN 0.460 nan 8.310 nan 0.000 0.497 124 I N 4.423 124.535 120.570 -0.764 0.000 2.396 124 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 124 I C 0.202 176.004 176.117 -0.525 0.000 1.056 124 I CA -0.345 60.289 61.300 -1.110 0.000 1.365 124 I CB 0.206 37.630 38.000 -0.960 0.000 1.407 124 I HN 0.654 nan 8.210 nan 0.000 0.509 125 N N 2.656 121.132 118.700 -0.373 0.000 2.571 125 N HA 0.342 5.081 4.740 -0.001 0.000 0.273 125 N C -0.019 175.458 175.510 -0.055 0.000 1.340 125 N CA -0.962 52.002 53.050 -0.143 0.000 0.789 125 N CB 1.062 39.526 38.487 -0.039 0.000 1.514 125 N HN 0.273 nan 8.380 nan 0.000 0.499 126 S N -0.408 115.291 115.700 -0.001 0.000 2.356 126 S HA -0.100 4.369 4.470 -0.001 0.000 0.223 126 S C 1.850 176.496 174.600 0.077 0.000 1.032 126 S CA 1.336 59.553 58.200 0.030 0.000 1.005 126 S CB -0.814 62.404 63.200 0.031 0.000 0.867 126 S HN 0.753 nan 8.310 nan 0.000 0.449 127 A N 2.076 124.973 122.820 0.128 0.000 1.883 127 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 127 A C 2.193 179.890 177.584 0.189 0.000 1.186 127 A CA 1.523 53.696 52.037 0.227 0.000 0.624 127 A CB -0.499 18.706 19.000 0.342 0.000 0.822 127 A HN 0.430 nan 8.150 nan 0.000 0.444 128 R N -0.429 120.134 120.500 0.105 0.000 2.092 128 R HA -0.035 4.305 4.340 -0.001 0.000 0.231 128 R C 2.374 178.669 176.300 -0.007 0.000 1.119 128 R CA 1.391 57.430 56.100 -0.102 0.000 0.970 128 R CB -0.339 30.005 30.300 0.074 0.000 0.864 128 R HN 0.476 nan 8.270 nan 0.000 0.440 129 S N 0.846 116.630 115.700 0.140 0.000 2.442 129 S HA -0.093 4.377 4.470 -0.001 0.000 0.236 129 S C 1.660 176.276 174.600 0.027 0.000 1.007 129 S CA 0.846 59.131 58.200 0.142 0.000 0.965 129 S CB -0.038 63.236 63.200 0.123 0.000 0.773 129 S HN 0.271 nan 8.310 nan 0.000 0.504 130 Q N 0.490 120.300 119.800 0.016 0.000 2.311 130 Q HA 0.008 4.348 4.340 -0.001 0.000 0.203 130 Q C 2.249 178.231 176.000 -0.029 0.000 0.954 130 Q CA 1.075 56.886 55.803 0.013 0.000 0.885 130 Q CB -0.111 28.663 28.738 0.059 0.000 0.963 130 Q HN 0.692 nan 8.270 nan 0.000 0.471 131 V N -3.271 116.574 119.914 -0.114 0.000 3.307 131 V HA 0.221 4.340 4.120 -0.001 0.000 0.244 131 V C 1.023 176.980 176.094 -0.228 0.000 1.196 131 V CA 0.159 62.354 62.300 -0.175 0.000 1.132 131 V CB 0.321 31.976 31.823 -0.280 0.000 0.875 131 V HN -0.028 nan 8.190 nan 0.000 0.468 132 V N -1.980 117.756 119.914 -0.297 0.000 3.126 132 V HA 0.753 4.872 4.120 -0.001 0.000 0.314 132 V C -1.293 174.585 176.094 -0.360 0.000 1.138 132 V CA -0.655 61.437 62.300 -0.347 0.000 1.034 132 V CB 1.877 33.412 31.823 -0.480 0.000 1.075 132 V HN 0.192 nan 8.190 nan 0.000 0.442 133 D N 0.363 120.545 120.400 -0.364 0.000 2.217 133 D HA 0.703 5.342 4.640 -0.001 0.000 0.248 133 D C -1.154 174.861 176.300 -0.475 0.000 1.008 133 D CA 0.172 54.009 54.000 -0.271 0.000 0.914 133 D CB 1.770 42.495 40.800 -0.125 0.000 1.182 133 D HN 0.505 nan 8.370 nan 0.000 0.451 134 F N -0.261 119.641 119.950 -0.080 0.000 2.563 134 F HA 0.280 4.807 4.527 -0.001 0.000 0.316 134 F C 1.050 176.840 175.800 -0.016 0.000 1.076 134 F CA -0.921 57.035 58.000 -0.072 0.000 0.921 134 F CB 1.593 40.511 39.000 -0.137 0.000 1.209 134 F HN 0.100 nan 8.300 nan 0.000 0.462 135 T N -1.209 113.488 114.554 0.239 0.000 2.748 135 T HA 0.316 4.666 4.350 -0.001 0.000 0.304 135 T C 0.388 175.189 174.700 0.168 0.000 1.041 135 T CA -0.790 61.422 62.100 0.186 0.000 1.033 135 T CB 0.610 69.615 68.868 0.228 0.000 0.995 135 T HN 0.703 nan 8.240 nan 0.000 0.536 136 S N 1.644 117.419 115.700 0.126 0.000 2.558 136 S HA 0.224 4.694 4.470 -0.001 0.000 0.287 136 S C -2.304 172.371 174.600 0.124 0.000 1.321 136 S CA -1.094 57.161 58.200 0.092 0.000 1.048 136 S CB -0.601 62.644 63.200 0.076 0.000 0.844 136 S HN 0.797 nan 8.310 nan 0.000 0.512 137 P HA 0.166 nan 4.420 nan 0.000 0.275 137 P C 0.140 177.517 177.300 0.128 0.000 1.228 137 P CA -0.490 62.609 63.100 -0.001 0.000 0.786 137 P CB 0.231 31.862 31.700 -0.116 0.000 0.927 138 F N 0.453 120.547 119.950 0.241 0.000 2.721 138 F HA 0.548 5.074 4.527 -0.001 0.000 0.301 138 F C -0.051 175.994 175.800 0.408 0.000 1.096 138 F CA -0.583 57.618 58.000 0.334 0.000 1.308 138 F CB 0.015 39.272 39.000 0.429 0.000 1.086 138 F HN 0.097 nan 8.300 nan 0.000 0.587 139 F N -0.108 119.727 119.950 -0.192 0.000 2.693 139 F HA 0.613 5.140 4.527 -0.001 0.000 0.309 139 F C -1.066 174.487 175.800 -0.412 0.000 1.129 139 F CA -0.998 56.902 58.000 -0.166 0.000 0.948 139 F CB 1.686 40.618 39.000 -0.114 0.000 1.315 139 F HN -0.238 nan 8.300 nan 0.000 0.447 140 S N 1.936 117.342 115.700 -0.490 0.000 2.541 140 S HA 0.751 5.221 4.470 -0.001 0.000 0.280 140 S C -1.378 172.966 174.600 -0.425 0.000 1.112 140 S CA -0.283 57.663 58.200 -0.424 0.000 0.925 140 S CB 1.815 64.811 63.200 -0.339 0.000 1.067 140 S HN 0.889 nan 8.310 nan 0.000 0.479 141 T N 1.663 115.992 114.554 -0.374 0.000 2.982 141 T HA 0.554 4.903 4.350 -0.001 0.000 0.321 141 T C -0.559 173.979 174.700 -0.269 0.000 1.229 141 T CA -0.390 61.548 62.100 -0.271 0.000 1.044 141 T CB 1.615 70.358 68.868 -0.209 0.000 1.184 141 T HN 0.644 nan 8.240 nan 0.000 0.477 142 S N 2.945 118.500 115.700 -0.242 0.000 2.614 142 S HA 0.636 5.106 4.470 -0.001 0.000 0.265 142 S C 0.222 174.586 174.600 -0.394 0.000 1.303 142 S CA -0.660 57.352 58.200 -0.313 0.000 1.000 142 S CB 0.000 63.050 63.200 -0.251 0.000 0.935 142 S HN 0.607 nan 8.310 nan 0.000 0.551 143 L N 2.039 122.861 121.223 -0.669 0.000 2.453 143 L HA 0.575 4.914 4.340 -0.001 0.000 0.261 143 L C 1.038 177.484 176.870 -0.706 0.000 1.179 143 L CA -0.312 54.064 54.840 -0.772 0.000 0.813 143 L CB 0.474 41.852 42.059 -1.136 0.000 1.110 143 L HN 0.827 nan 8.230 nan 0.000 0.466 144 G N 1.298 109.883 108.800 -0.358 0.000 2.798 144 G HA2 0.741 4.700 3.960 -0.001 0.000 0.286 144 G HA3 0.741 4.700 3.960 -0.001 0.000 0.286 144 G C -1.370 173.558 174.900 0.047 0.000 1.389 144 G CA -0.583 44.465 45.100 -0.087 0.000 0.894 144 G HN 0.424 nan 8.290 nan 0.000 0.488 145 I N 0.811 121.448 120.570 0.113 0.000 2.478 145 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 145 I C -0.288 175.890 176.117 0.103 0.000 1.042 145 I CA -0.448 60.919 61.300 0.112 0.000 1.067 145 I CB 2.156 40.232 38.000 0.127 0.000 1.233 145 I HN 0.332 nan 8.210 nan 0.000 0.431 146 M N 8.081 127.756 119.600 0.127 0.000 2.300 146 M HA 0.727 5.206 4.480 -0.001 0.000 0.348 146 M C -1.084 175.307 176.300 0.151 0.000 1.151 146 M CA -0.507 54.887 55.300 0.156 0.000 1.046 146 M CB 1.602 34.342 32.600 0.233 0.000 1.647 146 M HN 0.518 nan 8.290 nan 0.000 0.451 147 V N 1.907 121.888 119.914 0.111 0.000 3.160 147 V HA 0.682 4.802 4.120 -0.001 0.000 0.310 147 V C -0.604 175.530 176.094 0.068 0.000 1.181 147 V CA -1.305 61.047 62.300 0.087 0.000 1.047 147 V CB 1.799 33.671 31.823 0.081 0.000 1.068 147 V HN 0.841 nan 8.190 nan 0.000 0.441 148 R N 1.629 122.159 120.500 0.050 0.000 2.594 148 R HA 0.385 4.725 4.340 -0.001 0.000 0.272 148 R C 0.445 176.769 176.300 0.040 0.000 1.074 148 R CA 0.333 56.456 56.100 0.039 0.000 1.105 148 R CB 0.931 31.247 30.300 0.026 0.000 1.008 148 R HN 1.096 nan 8.270 nan 0.000 0.472 149 T N -0.487 114.088 114.554 0.035 0.000 2.855 149 T HA 0.108 4.458 4.350 -0.001 0.000 0.314 149 T C 0.457 175.175 174.700 0.030 0.000 1.077 149 T CA -0.540 61.580 62.100 0.033 0.000 1.095 149 T CB 0.516 69.401 68.868 0.028 0.000 0.987 149 T HN 0.665 nan 8.240 nan 0.000 0.546 150 R N 0.179 120.696 120.500 0.029 0.000 3.531 150 R HA -0.148 4.191 4.340 -0.001 0.000 0.280 150 R C 0.652 176.970 176.300 0.030 0.000 1.130 150 R CA 0.574 56.690 56.100 0.026 0.000 0.757 150 R CB -2.210 28.103 30.300 0.022 0.000 1.218 150 R HN 1.110 nan 8.270 nan 0.000 0.454 151 G N -1.080 107.743 108.800 0.038 0.000 3.508 151 G HA2 0.193 4.153 3.960 -0.001 0.000 0.172 151 G HA3 0.193 4.153 3.960 -0.001 0.000 0.172 151 G C -0.561 174.374 174.900 0.059 0.000 1.231 151 G CA -0.134 44.995 45.100 0.048 0.000 1.218 151 G HN 0.056 nan 8.290 nan 0.000 0.709 152 T N 2.250 116.856 114.554 0.086 0.000 2.908 152 T HA 0.354 4.703 4.350 -0.001 0.000 0.301 152 T C -0.429 174.315 174.700 0.073 0.000 1.019 152 T CA 0.813 62.980 62.100 0.113 0.000 1.152 152 T CB 0.454 69.442 68.868 0.200 0.000 0.966 152 T HN 0.312 nan 8.240 nan 0.000 0.540 153 E N 2.672 122.899 120.200 0.044 0.000 2.199 153 E HA 0.598 4.948 4.350 -0.001 0.000 0.269 153 E C -0.785 175.815 176.600 0.001 0.000 0.899 153 E CA -0.683 55.731 56.400 0.022 0.000 0.772 153 E CB 1.857 31.563 29.700 0.009 0.000 1.155 153 E HN 0.416 nan 8.360 nan 0.000 0.408 154 L N 1.294 122.518 121.223 0.002 0.000 2.422 154 L HA 0.228 4.567 4.340 -0.001 0.000 0.264 154 L C 0.976 177.835 176.870 -0.018 0.000 0.984 154 L CA -0.479 54.346 54.840 -0.026 0.000 0.819 154 L CB 2.130 44.171 42.059 -0.031 0.000 1.330 154 L HN 0.609 nan 8.230 nan 0.000 0.410 155 S N -0.008 115.672 115.700 -0.033 0.000 2.496 155 S HA 0.460 4.930 4.470 -0.001 0.000 0.224 155 S C 0.700 175.297 174.600 -0.005 0.000 0.996 155 S CA 0.372 58.565 58.200 -0.012 0.000 0.927 155 S CB 0.318 63.511 63.200 -0.011 0.000 0.774 155 S HN 1.098 nan 8.310 nan 0.000 0.524 156 G N 0.778 109.549 108.800 -0.048 0.000 2.320 156 G HA2 0.130 4.090 3.960 -0.001 0.000 0.274 156 G HA3 0.130 4.090 3.960 -0.001 0.000 0.274 156 G C -0.111 174.609 174.900 -0.299 0.000 1.324 156 G CA -0.331 44.712 45.100 -0.095 0.000 0.957 156 G HN 0.307 nan 8.290 nan 0.000 0.481 157 I N 0.763 120.954 120.570 -0.631 0.000 2.916 157 I HA 0.110 4.279 4.170 -0.001 0.000 0.267 157 I C 1.728 177.434 176.117 -0.684 0.000 1.263 157 I CA 1.310 62.046 61.300 -0.940 0.000 1.471 157 I CB -0.265 36.802 38.000 -1.555 0.000 1.089 157 I HN 0.516 nan 8.210 nan 0.000 0.468 158 H N -0.751 118.186 119.070 -0.221 0.000 2.551 158 H HA 0.173 4.728 4.556 -0.001 0.000 0.271 158 H C 0.303 175.574 175.328 -0.096 0.000 0.984 158 H CA -0.174 55.783 56.048 -0.152 0.000 1.164 158 H CB -0.197 29.481 29.762 -0.140 0.000 1.437 158 H HN 0.262 nan 8.280 nan 0.000 0.550 159 D N 2.457 122.844 120.400 -0.021 0.000 2.487 159 D HA -0.032 4.607 4.640 -0.001 0.000 0.243 159 D C -1.586 174.720 176.300 0.010 0.000 1.154 159 D CA -1.414 52.562 54.000 -0.041 0.000 0.876 159 D CB 1.741 42.472 40.800 -0.115 0.000 1.161 159 D HN 0.096 nan 8.370 nan 0.000 0.478 160 P HA -0.105 nan 4.420 nan 0.000 0.223 160 P C 0.842 178.117 177.300 -0.042 0.000 1.144 160 P CA 1.093 64.228 63.100 0.060 0.000 0.783 160 P CB 0.241 31.968 31.700 0.046 0.000 0.771 161 K N -0.738 119.544 120.400 -0.197 0.000 2.280 161 K HA -0.041 4.278 4.320 -0.001 0.000 0.202 161 K C 1.683 177.978 176.600 -0.509 0.000 1.047 161 K CA 0.932 56.965 56.287 -0.425 0.000 0.942 161 K CB -0.359 31.790 32.500 -0.584 0.000 0.739 161 K HN 0.244 nan 8.250 nan 0.000 0.457 162 L N -0.606 120.347 121.223 -0.450 0.000 2.416 162 L HA 0.014 4.353 4.340 -0.001 0.000 0.216 162 L C 1.926 178.478 176.870 -0.529 0.000 1.098 162 L CA 0.436 54.855 54.840 -0.702 0.000 0.840 162 L CB -0.158 41.371 42.059 -0.883 0.000 0.981 162 L HN 0.272 nan 8.230 nan 0.000 0.462 163 H N -1.374 117.535 119.070 -0.269 0.000 2.520 163 H HA 0.141 4.697 4.556 -0.001 0.000 0.279 163 H C 0.168 175.161 175.328 -0.559 0.000 0.990 163 H CA 0.634 56.487 56.048 -0.325 0.000 1.288 163 H CB 0.627 30.224 29.762 -0.276 0.000 1.446 163 H HN 0.379 nan 8.280 nan 0.000 0.538 164 H N 0.173 119.234 119.070 -0.016 0.000 2.439 164 H HA 0.237 4.792 4.556 -0.001 0.000 0.228 164 H C -2.445 172.832 175.328 -0.085 0.000 1.423 164 H CA -1.669 54.364 56.048 -0.025 0.000 1.386 164 H CB 0.720 30.483 29.762 0.002 0.000 1.641 164 H HN 0.143 nan 8.280 nan 0.000 0.508 165 P HA -0.013 nan 4.420 nan 0.000 0.265 165 P C 0.280 177.605 177.300 0.042 0.000 1.193 165 P CA -0.037 63.049 63.100 -0.023 0.000 0.765 165 P CB 0.952 32.727 31.700 0.125 0.000 0.823 166 S N 1.964 117.663 115.700 -0.001 0.000 2.614 166 S HA 0.099 4.568 4.470 -0.001 0.000 0.265 166 S C 0.180 174.856 174.600 0.127 0.000 1.303 166 S CA -0.758 57.471 58.200 0.048 0.000 1.000 166 S CB 0.301 63.502 63.200 0.001 0.000 0.935 166 S HN 0.536 nan 8.310 nan 0.000 0.551 167 Q N 0.267 120.126 119.800 0.100 0.000 2.262 167 Q HA 0.335 4.674 4.340 -0.001 0.000 0.298 167 Q C 1.351 177.421 176.000 0.116 0.000 1.083 167 Q CA 1.168 57.033 55.803 0.103 0.000 0.962 167 Q CB -0.526 28.256 28.738 0.074 0.000 1.104 167 Q HN 1.381 nan 8.270 nan 0.000 0.376 168 G N 3.707 112.575 108.800 0.113 0.000 2.179 168 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 168 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 168 G C -0.243 174.713 174.900 0.093 0.000 0.977 168 G CA 0.074 45.224 45.100 0.084 0.000 0.641 168 G HN 0.650 nan 8.290 nan 0.000 0.533 169 F N 2.600 122.555 119.950 0.009 0.000 2.467 169 F HA 0.692 5.218 4.527 -0.001 0.000 0.362 169 F C 0.793 176.596 175.800 0.004 0.000 1.090 169 F CA -0.438 57.572 58.000 0.017 0.000 1.202 169 F CB 0.525 39.543 39.000 0.030 0.000 1.113 169 F HN 0.118 nan 8.300 nan 0.000 0.541 170 R N 6.948 127.119 120.500 -0.547 0.000 2.628 170 R HA 0.577 4.916 4.340 -0.001 0.000 0.288 170 R C -1.585 174.507 176.300 -0.346 0.000 0.980 170 R CA -0.818 54.998 56.100 -0.473 0.000 0.891 170 R CB 2.009 31.965 30.300 -0.574 0.000 1.188 170 R HN 0.686 nan 8.270 nan 0.000 0.450 171 F N -1.209 118.554 119.950 -0.312 0.000 2.613 171 F HA 0.917 5.443 4.527 -0.001 0.000 0.310 171 F C -0.382 175.451 175.800 0.055 0.000 1.085 171 F CA -1.003 56.923 58.000 -0.123 0.000 0.945 171 F CB 2.089 41.048 39.000 -0.067 0.000 1.298 171 F HN 0.605 nan 8.300 nan 0.000 0.455 172 G N -0.122 108.814 108.800 0.226 0.000 2.645 172 G HA2 0.562 4.521 3.960 -0.001 0.000 0.292 172 G HA3 0.562 4.521 3.960 -0.001 0.000 0.292 172 G C -1.958 173.135 174.900 0.323 0.000 1.415 172 G CA -0.287 44.934 45.100 0.202 0.000 0.785 172 G HN 0.954 nan 8.290 nan 0.000 0.483 173 T N -2.032 112.682 114.554 0.266 0.000 2.591 173 T HA 0.627 4.976 4.350 -0.001 0.000 0.274 173 T C -1.102 173.762 174.700 0.273 0.000 0.945 173 T CA -0.272 61.947 62.100 0.199 0.000 1.087 173 T CB 1.363 70.311 68.868 0.134 0.000 1.416 173 T HN 0.657 nan 8.240 nan 0.000 0.514 174 V N 2.502 122.533 119.914 0.194 0.000 2.427 174 V HA 0.386 4.506 4.120 -0.001 0.000 0.286 174 V C -0.245 175.975 176.094 0.210 0.000 1.034 174 V CA -0.999 61.388 62.300 0.144 0.000 0.893 174 V CB 1.067 33.008 31.823 0.196 0.000 0.982 174 V HN 0.678 nan 8.190 nan 0.000 0.452 175 W N 3.182 124.570 121.300 0.147 0.000 2.314 175 W HA 0.151 4.811 4.660 -0.001 0.000 0.339 175 W C 1.218 177.819 176.519 0.137 0.000 1.293 175 W CA -0.223 57.193 57.345 0.118 0.000 1.288 175 W CB -0.836 28.663 29.460 0.065 0.000 1.186 175 W HN 0.866 nan 8.180 nan 0.000 0.566 176 E N -0.499 119.917 120.200 0.358 0.000 2.791 176 E HA -0.210 4.140 4.350 -0.001 0.000 0.271 176 E C 0.334 177.119 176.600 0.309 0.000 1.044 176 E CA 0.814 57.381 56.400 0.277 0.000 0.814 176 E CB -1.593 28.253 29.700 0.243 0.000 1.400 176 E HN 0.370 nan 8.360 nan 0.000 0.423 177 S N -0.982 114.888 115.700 0.282 0.000 2.730 177 S HA 0.488 4.958 4.470 -0.001 0.000 0.284 177 S C 1.460 176.154 174.600 0.157 0.000 1.153 177 S CA -0.216 58.116 58.200 0.220 0.000 0.995 177 S CB 1.834 65.122 63.200 0.148 0.000 1.058 177 S HN 0.222 nan 8.310 nan 0.000 0.552 178 S N 0.777 116.514 115.700 0.062 0.000 2.383 178 S HA -0.071 4.399 4.470 -0.001 0.000 0.227 178 S C 2.062 176.720 174.600 0.097 0.000 1.026 178 S CA 0.753 58.994 58.200 0.069 0.000 0.981 178 S CB -1.357 61.831 63.200 -0.019 0.000 0.818 178 S HN 1.122 nan 8.310 nan 0.000 0.472 179 A N 2.026 124.882 122.820 0.059 0.000 1.883 179 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 179 A C 2.228 179.951 177.584 0.233 0.000 1.186 179 A CA 1.810 53.917 52.037 0.117 0.000 0.624 179 A CB -0.979 18.043 19.000 0.037 0.000 0.822 179 A HN 0.702 nan 8.150 nan 0.000 0.444 180 E N -0.307 120.015 120.200 0.204 0.000 2.077 180 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 180 E C 2.133 178.828 176.600 0.158 0.000 0.989 180 E CA 0.987 57.527 56.400 0.233 0.000 0.800 180 E CB -0.259 29.598 29.700 0.260 0.000 0.746 180 E HN 0.544 nan 8.360 nan 0.000 0.452 181 A N 0.396 123.304 122.820 0.148 0.000 1.902 181 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 181 A C 2.041 179.692 177.584 0.112 0.000 1.181 181 A CA 1.525 53.621 52.037 0.098 0.000 0.623 181 A CB -0.927 18.152 19.000 0.133 0.000 0.818 181 A HN 0.608 nan 8.150 nan 0.000 0.443 182 Y N 0.583 120.923 120.300 0.066 0.000 2.145 182 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 182 Y C 1.928 177.896 175.900 0.115 0.000 1.145 182 Y CA 1.837 59.986 58.100 0.081 0.000 1.148 182 Y CB -0.274 38.257 38.460 0.118 0.000 0.981 182 Y HN 0.265 nan 8.280 nan 0.000 0.507 183 I N 0.245 120.895 120.570 0.133 0.000 2.252 183 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 183 I C 2.314 178.430 176.117 -0.000 0.000 1.102 183 I CA 1.524 62.900 61.300 0.126 0.000 1.385 183 I CB -0.433 37.768 38.000 0.336 0.000 1.064 183 I HN 0.151 nan 8.210 nan 0.000 0.414 184 K N 0.887 121.217 120.400 -0.116 0.000 2.097 184 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 184 K C 2.167 178.659 176.600 -0.180 0.000 1.049 184 K CA 1.573 57.681 56.287 -0.299 0.000 0.933 184 K CB -0.181 32.044 32.500 -0.459 0.000 0.717 184 K HN 0.335 nan 8.250 nan 0.000 0.442 185 A N 0.098 122.813 122.820 -0.175 0.000 1.975 185 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 185 A C 1.916 179.336 177.584 -0.274 0.000 1.170 185 A CA 1.118 53.049 52.037 -0.177 0.000 0.656 185 A CB 0.111 19.036 19.000 -0.125 0.000 0.821 185 A HN 0.122 nan 8.150 nan 0.000 0.449 186 S N -1.569 113.847 115.700 -0.473 0.000 2.497 186 S HA 0.304 4.774 4.470 -0.001 0.000 0.221 186 S C -0.252 173.759 174.600 -0.981 0.000 1.037 186 S CA 0.104 57.808 58.200 -0.826 0.000 0.920 186 S CB 0.043 62.449 63.200 -1.325 0.000 0.800 186 S HN 0.411 nan 8.310 nan 0.000 0.505 187 F N 1.107 120.990 119.950 -0.112 0.000 2.646 187 F HA 0.401 4.927 4.527 -0.001 0.000 0.336 187 F C -2.456 173.371 175.800 0.044 0.000 1.437 187 F CA -2.264 55.736 58.000 -0.000 0.000 1.142 187 F CB 1.010 40.020 39.000 0.018 0.000 1.530 187 F HN -0.063 nan 8.300 nan 0.000 0.591 188 P HA -0.143 nan 4.420 nan 0.000 0.218 188 P C 1.303 178.715 177.300 0.186 0.000 1.148 188 P CA 1.405 64.582 63.100 0.129 0.000 0.822 188 P CB 0.486 32.220 31.700 0.056 0.000 0.784 189 E N -1.205 119.107 120.200 0.187 0.000 2.152 189 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 189 E C 2.025 178.777 176.600 0.253 0.000 0.983 189 E CA 0.782 57.292 56.400 0.183 0.000 0.818 189 E CB -0.802 28.997 29.700 0.166 0.000 0.758 189 E HN 0.202 nan 8.360 nan 0.000 0.467 190 M N -0.437 119.315 119.600 0.253 0.000 2.132 190 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 190 M C 2.125 178.559 176.300 0.223 0.000 1.065 190 M CA 1.788 57.225 55.300 0.229 0.000 1.122 190 M CB -0.134 32.533 32.600 0.111 0.000 1.365 190 M HN 0.206 nan 8.290 nan 0.000 0.411 191 H N 0.422 119.577 119.070 0.141 0.000 2.353 191 H HA -0.100 4.456 4.556 -0.001 0.000 0.298 191 H C 1.798 177.159 175.328 0.055 0.000 1.103 191 H CA 2.444 58.549 56.048 0.095 0.000 1.293 191 H CB -0.251 29.562 29.762 0.085 0.000 1.372 191 H HN 0.506 nan 8.280 nan 0.000 0.501 192 A N -0.324 122.501 122.820 0.009 0.000 1.940 192 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 192 A C 2.024 179.496 177.584 -0.187 0.000 1.176 192 A CA 1.977 53.942 52.037 -0.119 0.000 0.631 192 A CB -0.811 18.144 19.000 -0.074 0.000 0.814 192 A HN 0.691 nan 8.150 nan 0.000 0.446 193 H N -1.054 117.951 119.070 -0.108 0.000 2.333 193 H HA 0.047 4.602 4.556 -0.001 0.000 0.302 193 H C 2.162 177.383 175.328 -0.178 0.000 1.075 193 H CA 1.940 57.914 56.048 -0.123 0.000 1.348 193 H CB -0.232 29.432 29.762 -0.163 0.000 1.393 193 H HN 0.416 nan 8.280 nan 0.000 0.509 194 M N 0.484 119.974 119.600 -0.183 0.000 2.175 194 M HA -0.127 4.352 4.480 -0.001 0.000 0.264 194 M C 2.170 178.408 176.300 -0.104 0.000 1.063 194 M CA 1.464 56.636 55.300 -0.214 0.000 1.119 194 M CB -0.147 32.349 32.600 -0.173 0.000 1.377 194 M HN 0.317 nan 8.290 nan 0.000 0.415 195 R N 1.599 121.950 120.500 -0.248 0.000 2.293 195 R HA -0.117 4.222 4.340 -0.001 0.000 0.219 195 R C 1.593 177.834 176.300 -0.097 0.000 1.091 195 R CA 1.135 57.116 56.100 -0.197 0.000 1.004 195 R CB -0.597 29.444 30.300 -0.431 0.000 0.865 195 R HN 0.505 nan 8.270 nan 0.000 0.469 196 R N -0.594 119.795 120.500 -0.184 0.000 2.334 196 R HA 0.125 4.465 4.340 -0.001 0.000 0.216 196 R C 0.156 176.160 176.300 -0.493 0.000 0.905 196 R CA 0.164 56.065 56.100 -0.331 0.000 1.064 196 R CB 0.116 30.143 30.300 -0.455 0.000 1.046 196 R HN 0.365 nan 8.270 nan 0.000 0.508 197 H N -0.085 118.998 119.070 0.020 0.000 2.885 197 H HA 0.365 4.921 4.556 -0.001 0.000 0.254 197 H C -0.303 175.041 175.328 0.027 0.000 1.185 197 H CA -0.353 55.697 56.048 0.004 0.000 1.029 197 H CB 1.029 30.750 29.762 -0.068 0.000 1.743 197 H HN 0.022 nan 8.280 nan 0.000 0.632 198 S N 0.521 116.326 115.700 0.174 0.000 2.713 198 S HA 0.754 5.223 4.470 -0.001 0.000 0.277 198 S C 0.402 174.812 174.600 -0.317 0.000 1.168 198 S CA -0.421 57.819 58.200 0.067 0.000 0.994 198 S CB 1.878 65.202 63.200 0.208 0.000 1.054 198 S HN 0.455 nan 8.310 nan 0.000 0.555 199 A N 0.975 123.376 122.820 -0.698 0.000 2.469 199 A HA 0.745 5.065 4.320 -0.001 0.000 0.299 199 A C -2.397 174.369 177.584 -1.364 0.000 1.098 199 A CA -1.574 49.886 52.037 -0.962 0.000 0.737 199 A CB 0.930 19.670 19.000 -0.433 0.000 1.312 199 A HN 0.505 nan 8.150 nan 0.000 0.414 200 P HA 0.050 nan 4.420 nan 0.000 0.227 200 P C 0.526 177.669 177.300 -0.261 0.000 1.161 200 P CA 1.551 64.231 63.100 -0.701 0.000 0.788 200 P CB 0.133 31.503 31.700 -0.550 0.000 0.822 201 T N -6.326 108.111 114.554 -0.195 0.000 2.843 201 T HA 0.341 4.690 4.350 -0.001 0.000 0.302 201 T C 0.910 175.665 174.700 0.092 0.000 1.232 201 T CA -0.375 61.737 62.100 0.022 0.000 1.009 201 T CB 0.920 69.852 68.868 0.107 0.000 1.254 201 T HN -0.319 nan 8.240 nan 0.000 0.504 202 T N 1.887 116.530 114.554 0.149 0.000 2.652 202 T HA 0.017 4.366 4.350 -0.001 0.000 0.267 202 T C -1.051 173.690 174.700 0.069 0.000 1.039 202 T CA 1.989 64.237 62.100 0.246 0.000 1.153 202 T CB -1.463 67.549 68.868 0.241 0.000 0.863 202 T HN 0.533 nan 8.240 nan 0.000 0.428 203 P HA -0.072 nan 4.420 nan 0.000 0.218 203 P C 0.926 178.113 177.300 -0.189 0.000 1.148 203 P CA 1.223 64.258 63.100 -0.108 0.000 0.822 203 P CB -0.095 31.509 31.700 -0.161 0.000 0.784 204 H N -1.361 117.588 119.070 -0.202 0.000 2.389 204 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 204 H C 2.195 177.295 175.328 -0.379 0.000 1.081 204 H CA 1.948 57.848 56.048 -0.246 0.000 1.345 204 H CB -0.862 28.747 29.762 -0.254 0.000 1.393 204 H HN 0.119 nan 8.280 nan 0.000 0.520 205 G N -0.264 108.266 108.800 -0.449 0.000 2.394 205 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 205 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 205 G C 1.774 176.008 174.900 -1.110 0.000 1.165 205 G CA 0.934 45.379 45.100 -1.092 0.000 0.784 205 G HN 0.269 nan 8.290 nan 0.000 0.535 206 V N 1.741 121.189 119.914 -0.777 0.000 2.332 206 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 206 V C 3.324 179.279 176.094 -0.232 0.000 1.055 206 V CA 1.962 64.055 62.300 -0.344 0.000 1.038 206 V CB -0.892 30.871 31.823 -0.101 0.000 0.651 206 V HN 0.454 nan 8.190 nan 0.000 0.450 207 A N -0.584 122.103 122.820 -0.221 0.000 2.024 207 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 207 A C 2.189 179.690 177.584 -0.139 0.000 1.164 207 A CA 2.102 54.046 52.037 -0.155 0.000 0.643 207 A CB -0.536 18.365 19.000 -0.165 0.000 0.806 207 A HN 0.543 nan 8.150 nan 0.000 0.451 208 M N -0.786 118.702 119.600 -0.185 0.000 2.374 208 M HA 0.008 4.488 4.480 -0.001 0.000 0.264 208 M C 1.694 177.929 176.300 -0.108 0.000 1.067 208 M CA 0.900 56.117 55.300 -0.138 0.000 1.103 208 M CB -0.300 32.206 32.600 -0.157 0.000 1.402 208 M HN 0.343 nan 8.290 nan 0.000 0.444 209 L N -0.517 120.635 121.223 -0.117 0.000 2.313 209 L HA -0.083 4.256 4.340 -0.001 0.000 0.214 209 L C 2.295 179.139 176.870 -0.044 0.000 1.119 209 L CA 1.261 56.063 54.840 -0.063 0.000 0.809 209 L CB -0.552 41.488 42.059 -0.033 0.000 0.933 209 L HN 0.423 nan 8.230 nan 0.000 0.449 210 T N -4.831 109.692 114.554 -0.052 0.000 3.044 210 T HA 0.134 4.484 4.350 -0.001 0.000 0.260 210 T C 0.881 175.561 174.700 -0.034 0.000 1.019 210 T CA 0.025 62.104 62.100 -0.036 0.000 0.921 210 T CB -0.040 68.807 68.868 -0.034 0.000 1.053 210 T HN 0.213 nan 8.240 nan 0.000 0.533 211 S N 1.244 116.919 115.700 -0.041 0.000 2.608 211 S HA 0.383 4.852 4.470 -0.001 0.000 0.261 211 S C -0.471 174.117 174.600 -0.020 0.000 1.314 211 S CA -0.631 57.550 58.200 -0.032 0.000 0.992 211 S CB 0.728 63.907 63.200 -0.033 0.000 0.935 211 S HN 0.262 nan 8.310 nan 0.000 0.564 212 D N 1.451 121.842 120.400 -0.014 0.000 2.461 212 D HA 0.548 5.188 4.640 -0.001 0.000 0.240 212 D C -2.327 173.971 176.300 -0.004 0.000 1.094 212 D CA -1.569 52.426 54.000 -0.008 0.000 0.868 212 D CB 0.610 41.407 40.800 -0.006 0.000 1.062 212 D HN 0.403 nan 8.370 nan 0.000 0.530 213 P HA 0.430 nan 4.420 nan 0.000 0.276 213 P C -2.707 174.586 177.300 -0.012 0.000 1.252 213 P CA -1.439 61.658 63.100 -0.004 0.000 0.802 213 P CB -0.092 31.608 31.700 0.000 0.000 1.035 214 P HA 0.070 nan 4.420 nan 0.000 0.268 214 P C 0.450 177.730 177.300 -0.033 0.000 1.205 214 P CA 0.142 63.224 63.100 -0.030 0.000 0.771 214 P CB 0.429 32.109 31.700 -0.033 0.000 0.858 215 K N 1.425 121.802 120.400 -0.038 0.000 2.353 215 K HA 0.267 4.587 4.320 -0.001 0.000 0.195 215 K C 0.336 176.902 176.600 -0.057 0.000 1.031 215 K CA 0.341 56.611 56.287 -0.027 0.000 1.079 215 K CB 0.268 32.767 32.500 -0.002 0.000 0.857 215 K HN 0.453 nan 8.250 nan 0.000 0.535 216 L N 0.050 121.223 121.223 -0.084 0.000 2.388 216 L HA 0.291 4.631 4.340 -0.001 0.000 0.264 216 L C 0.269 177.051 176.870 -0.147 0.000 0.998 216 L CA -0.527 54.242 54.840 -0.118 0.000 0.817 216 L CB 2.164 44.188 42.059 -0.057 0.000 1.338 216 L HN -0.121 nan 8.230 nan 0.000 0.414 217 N N 0.393 118.926 118.700 -0.278 0.000 2.415 217 N HA 0.292 5.031 4.740 -0.001 0.000 0.174 217 N C -0.283 175.132 175.510 -0.158 0.000 1.048 217 N CA 0.251 53.124 53.050 -0.295 0.000 0.895 217 N CB 0.799 38.881 38.487 -0.676 0.000 1.036 217 N HN 0.598 nan 8.380 nan 0.000 0.449 218 A N 0.021 122.779 122.820 -0.104 0.000 2.549 218 A HA 0.639 4.958 4.320 -0.001 0.000 0.297 218 A C -2.031 175.703 177.584 0.249 0.000 1.061 218 A CA -0.527 51.561 52.037 0.085 0.000 0.690 218 A CB 1.099 20.147 19.000 0.081 0.000 1.287 218 A HN 0.068 nan 8.150 nan 0.000 0.402 219 F N 1.890 121.885 119.950 0.076 0.000 2.547 219 F HA 0.752 5.279 4.527 -0.001 0.000 0.316 219 F C -1.285 174.589 175.800 0.125 0.000 1.121 219 F CA -1.298 56.758 58.000 0.094 0.000 0.911 219 F CB 1.278 40.310 39.000 0.053 0.000 1.179 219 F HN 0.463 nan 8.300 nan 0.000 0.443 220 I N 7.618 127.989 120.570 -0.333 0.000 2.378 220 I HA 0.541 4.711 4.170 -0.001 0.000 0.291 220 I C -0.634 175.146 176.117 -0.560 0.000 0.992 220 I CA -0.558 60.593 61.300 -0.248 0.000 1.154 220 I CB 1.748 39.804 38.000 0.093 0.000 1.315 220 I HN 0.692 nan 8.210 nan 0.000 0.448 221 M N 4.496 123.825 119.600 -0.451 0.000 3.012 221 M HA 0.330 4.809 4.480 -0.001 0.000 0.272 221 M C -1.875 174.293 176.300 -0.221 0.000 1.187 221 M CA -0.638 54.440 55.300 -0.370 0.000 0.813 221 M CB 1.386 33.680 32.600 -0.509 0.000 1.626 221 M HN 0.301 nan 8.290 nan 0.000 0.507 222 D N 2.135 122.445 120.400 -0.149 0.000 2.658 222 D HA -0.005 4.634 4.640 -0.001 0.000 0.230 222 D C 0.664 176.939 176.300 -0.041 0.000 1.118 222 D CA 0.587 54.528 54.000 -0.099 0.000 0.848 222 D CB 0.498 41.302 40.800 0.007 0.000 1.160 222 D HN 0.551 nan 8.370 nan 0.000 0.497 223 K N 1.687 122.045 120.400 -0.071 0.000 2.147 223 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 223 K C 1.813 178.490 176.600 0.128 0.000 1.049 223 K CA 1.301 57.590 56.287 0.003 0.000 0.936 223 K CB 0.081 32.554 32.500 -0.044 0.000 0.722 223 K HN 0.467 nan 8.250 nan 0.000 0.446 224 S N 0.969 116.778 115.700 0.182 0.000 2.374 224 S HA -0.201 4.269 4.470 -0.001 0.000 0.227 224 S C 1.953 176.831 174.600 0.464 0.000 1.037 224 S CA 1.436 59.867 58.200 0.384 0.000 1.024 224 S CB -0.670 62.800 63.200 0.451 0.000 0.861 224 S HN 0.322 nan 8.310 nan 0.000 0.456 225 L N 0.616 122.036 121.223 0.328 0.000 2.095 225 L HA 0.095 4.434 4.340 -0.001 0.000 0.204 225 L C 2.674 179.720 176.870 0.294 0.000 1.080 225 L CA 0.808 55.831 54.840 0.304 0.000 0.759 225 L CB -0.649 41.535 42.059 0.208 0.000 0.914 225 L HN 0.272 nan 8.230 nan 0.000 0.439 226 L N -0.297 121.060 121.223 0.223 0.000 2.083 226 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 226 L C 2.221 179.226 176.870 0.226 0.000 1.083 226 L CA 0.999 55.964 54.840 0.210 0.000 0.752 226 L CB -0.654 41.486 42.059 0.135 0.000 0.899 226 L HN 0.268 nan 8.230 nan 0.000 0.433 227 D N -0.717 119.838 120.400 0.258 0.000 2.149 227 D HA -0.240 4.400 4.640 -0.001 0.000 0.198 227 D C 1.907 178.400 176.300 0.320 0.000 0.990 227 D CA 1.292 55.454 54.000 0.270 0.000 0.839 227 D CB -0.174 40.805 40.800 0.299 0.000 0.948 227 D HN 0.310 nan 8.370 nan 0.000 0.460 228 Y N 1.810 122.281 120.300 0.285 0.000 2.200 228 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 228 Y C 2.113 178.091 175.900 0.129 0.000 1.137 228 Y CA 1.410 59.613 58.100 0.172 0.000 1.163 228 Y CB 0.126 38.598 38.460 0.021 0.000 0.988 228 Y HN -0.125 nan 8.280 nan 0.000 0.518 229 E N -0.510 119.800 120.200 0.182 0.000 2.106 229 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 229 E C 2.390 179.005 176.600 0.025 0.000 0.984 229 E CA 1.353 57.806 56.400 0.088 0.000 0.806 229 E CB -0.386 29.411 29.700 0.161 0.000 0.750 229 E HN 0.395 nan 8.360 nan 0.000 0.458 230 V N 1.911 121.864 119.914 0.065 0.000 2.343 230 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 230 V C 2.640 178.734 176.094 -0.000 0.000 1.051 230 V CA 2.071 64.400 62.300 0.048 0.000 1.036 230 V CB -0.712 31.158 31.823 0.079 0.000 0.654 230 V HN 0.339 nan 8.190 nan 0.000 0.451 231 S N 0.900 116.577 115.700 -0.038 0.000 2.447 231 S HA -0.082 4.388 4.470 -0.001 0.000 0.233 231 S C 1.710 176.233 174.600 -0.129 0.000 1.006 231 S CA 1.503 59.661 58.200 -0.070 0.000 0.957 231 S CB -0.601 62.565 63.200 -0.057 0.000 0.773 231 S HN 0.789 nan 8.310 nan 0.000 0.507 232 I N -1.014 119.443 120.570 -0.189 0.000 4.018 232 I HA 0.408 4.578 4.170 -0.001 0.000 0.337 232 I C 0.082 176.163 176.117 -0.059 0.000 1.327 232 I CA -0.607 60.604 61.300 -0.148 0.000 1.100 232 I CB -0.344 37.525 38.000 -0.217 0.000 1.025 232 I HN -0.033 nan 8.210 nan 0.000 0.396 233 D N 2.055 122.433 120.400 -0.037 0.000 2.425 233 D HA 0.262 4.901 4.640 -0.001 0.000 0.247 233 D C 1.520 177.815 176.300 -0.009 0.000 1.147 233 D CA 0.536 54.529 54.000 -0.012 0.000 0.879 233 D CB 1.618 42.418 40.800 0.001 0.000 1.179 233 D HN 0.315 nan 8.370 nan 0.000 0.456 234 A N 3.749 126.567 122.820 -0.004 0.000 2.121 234 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 234 A C 1.203 178.787 177.584 -0.000 0.000 1.154 234 A CA 0.987 53.022 52.037 -0.002 0.000 0.679 234 A CB 0.064 19.064 19.000 0.000 0.000 0.795 234 A HN 0.691 nan 8.150 nan 0.000 0.458 235 D N -1.975 118.426 120.400 0.002 0.000 2.433 235 D HA 0.151 4.791 4.640 -0.001 0.000 0.211 235 D C 0.228 176.532 176.300 0.007 0.000 1.114 235 D CA 0.364 54.367 54.000 0.004 0.000 0.837 235 D CB -0.134 40.669 40.800 0.005 0.000 0.984 235 D HN 0.307 nan 8.370 nan 0.000 0.505 236 C N 2.064 121.368 119.300 0.007 0.000 4.028 236 C HA -0.165 4.294 4.460 -0.001 0.000 0.300 236 C C 1.629 176.629 174.990 0.017 0.000 1.399 236 C CA 0.833 59.858 59.018 0.012 0.000 2.051 236 C CB -2.381 25.366 27.740 0.012 0.000 1.318 236 C HN 0.499 nan 8.230 nan 0.000 0.696 237 K N -0.926 119.484 120.400 0.016 0.000 2.373 237 K HA 0.461 4.781 4.320 -0.001 0.000 0.202 237 K C 0.130 176.747 176.600 0.027 0.000 1.025 237 K CA -0.012 56.286 56.287 0.019 0.000 1.115 237 K CB 0.448 32.957 32.500 0.014 0.000 0.858 237 K HN 0.606 nan 8.250 nan 0.000 0.525 238 L N 2.301 123.543 121.223 0.032 0.000 2.331 238 L HA 0.605 4.944 4.340 -0.001 0.000 0.275 238 L C -0.494 176.408 176.870 0.054 0.000 1.022 238 L CA -1.431 53.437 54.840 0.047 0.000 0.812 238 L CB 1.644 43.736 42.059 0.055 0.000 1.257 238 L HN 0.150 nan 8.230 nan 0.000 0.435 239 L N -0.717 120.545 121.223 0.065 0.000 2.540 239 L HA 0.778 5.118 4.340 -0.001 0.000 0.256 239 L C -0.468 176.449 176.870 0.078 0.000 1.001 239 L CA -0.663 54.217 54.840 0.066 0.000 0.843 239 L CB 2.247 44.338 42.059 0.054 0.000 1.436 239 L HN 0.557 nan 8.230 nan 0.000 0.410 240 T N -0.013 114.587 114.554 0.076 0.000 2.867 240 T HA 0.782 5.131 4.350 -0.001 0.000 0.282 240 T C -0.076 174.665 174.700 0.068 0.000 1.000 240 T CA -0.363 61.784 62.100 0.079 0.000 1.042 240 T CB 1.588 70.503 68.868 0.079 0.000 0.973 240 T HN 1.135 nan 8.240 nan 0.000 0.465 241 V N -1.313 118.645 119.914 0.072 0.000 3.040 241 V HA 1.013 5.133 4.120 -0.001 0.000 0.312 241 V C 0.372 176.509 176.094 0.072 0.000 1.115 241 V CA -0.205 62.132 62.300 0.062 0.000 0.998 241 V CB 0.841 32.696 31.823 0.054 0.000 1.042 241 V HN 1.866 nan 8.190 nan 0.000 0.433 242 G N 1.634 110.469 108.800 0.058 0.000 2.746 242 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.685 242 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.685 242 G C -0.674 174.281 174.900 0.091 0.000 1.350 242 G CA -0.294 44.845 45.100 0.065 0.000 0.837 242 G HN 1.154 nan 8.290 nan 0.000 0.564 243 K N 1.365 121.824 120.400 0.098 0.000 2.326 243 K HA 0.414 4.733 4.320 -0.001 0.000 0.275 243 K C -1.989 174.733 176.600 0.204 0.000 1.018 243 K CA -0.996 55.362 56.287 0.117 0.000 0.962 243 K CB 0.451 33.013 32.500 0.105 0.000 0.953 243 K HN 0.335 nan 8.250 nan 0.000 0.475 244 P HA -0.030 nan 4.420 nan 0.000 0.268 244 P C -1.028 176.415 177.300 0.239 0.000 1.208 244 P CA 0.174 63.339 63.100 0.109 0.000 0.777 244 P CB 0.265 31.968 31.700 0.004 0.000 0.875 245 F N -2.238 117.679 119.950 -0.054 0.000 2.713 245 F HA 0.692 5.219 4.527 -0.001 0.000 0.311 245 F C -0.447 175.234 175.800 -0.199 0.000 1.141 245 F CA -1.432 56.528 58.000 -0.066 0.000 0.939 245 F CB 0.759 39.757 39.000 -0.003 0.000 1.325 245 F HN 0.479 nan 8.300 nan 0.000 0.453 246 A N 2.145 124.845 122.820 -0.200 0.000 2.610 246 A HA -0.115 4.205 4.320 -0.001 0.000 0.299 246 A C -0.250 177.105 177.584 -0.383 0.000 1.487 246 A CA 0.349 52.095 52.037 -0.485 0.000 0.743 246 A CB -2.437 15.881 19.000 -1.137 0.000 1.070 246 A HN 0.679 nan 8.150 nan 0.000 0.439 247 I N 0.430 120.853 120.570 -0.245 0.000 2.683 247 I HA 0.216 4.386 4.170 -0.001 0.000 0.286 247 I C 0.899 176.885 176.117 -0.218 0.000 1.175 247 I CA 0.915 62.078 61.300 -0.228 0.000 1.429 247 I CB -0.040 37.858 38.000 -0.171 0.000 1.371 247 I HN 0.588 nan 8.210 nan 0.000 0.569 248 E N 3.187 123.240 120.200 -0.245 0.000 2.383 248 E HA 0.564 4.913 4.350 -0.001 0.000 0.275 248 E C -0.240 176.192 176.600 -0.279 0.000 0.918 248 E CA -0.858 55.400 56.400 -0.238 0.000 0.764 248 E CB 2.248 31.815 29.700 -0.223 0.000 1.252 248 E HN 0.708 nan 8.360 nan 0.000 0.449 249 G N 0.733 109.370 108.800 -0.273 0.000 2.448 249 G HA2 0.338 4.298 3.960 -0.001 0.000 0.285 249 G HA3 0.338 4.298 3.960 -0.001 0.000 0.285 249 G C -1.106 173.634 174.900 -0.267 0.000 1.176 249 G CA -0.158 44.765 45.100 -0.294 0.000 0.852 249 G HN 0.208 nan 8.290 nan 0.000 0.530 250 Y N -0.075 119.947 120.300 -0.464 0.000 2.323 250 Y HA 0.640 5.190 4.550 -0.001 0.000 0.331 250 Y C 0.841 176.310 175.900 -0.719 0.000 1.092 250 Y CA -1.197 56.519 58.100 -0.641 0.000 1.150 250 Y CB 1.826 39.729 38.460 -0.928 0.000 1.200 250 Y HN 0.697 nan 8.280 nan 0.000 0.472 251 G N 2.262 110.955 108.800 -0.179 0.000 2.680 251 G HA2 0.613 4.573 3.960 -0.001 0.000 0.290 251 G HA3 0.613 4.573 3.960 -0.001 0.000 0.290 251 G C -1.357 173.848 174.900 0.509 0.000 1.355 251 G CA -1.000 44.193 45.100 0.156 0.000 0.903 251 G HN 0.513 nan 8.290 nan 0.000 0.474 252 I N 1.174 122.074 120.570 0.551 0.000 2.496 252 I HA 0.346 4.516 4.170 -0.001 0.000 0.285 252 I C 1.170 177.470 176.117 0.304 0.000 1.080 252 I CA -0.123 61.433 61.300 0.427 0.000 1.404 252 I CB 1.146 39.321 38.000 0.292 0.000 1.403 252 I HN 0.469 nan 8.210 nan 0.000 0.539 253 G N 6.661 115.623 108.800 0.270 0.000 2.389 253 G HA2 0.687 4.646 3.960 -0.001 0.000 0.317 253 G HA3 0.687 4.646 3.960 -0.001 0.000 0.317 253 G C -0.936 173.917 174.900 -0.079 0.000 1.137 253 G CA -0.324 44.703 45.100 -0.122 0.000 0.870 253 G HN 0.385 nan 8.290 nan 0.000 0.496 254 L N 1.881 122.978 121.223 -0.211 0.000 2.469 254 L HA 0.514 4.853 4.340 -0.001 0.000 0.256 254 L C -2.222 174.553 176.870 -0.160 0.000 1.006 254 L CA -1.818 52.950 54.840 -0.121 0.000 0.832 254 L CB 2.929 44.945 42.059 -0.073 0.000 1.421 254 L HN 0.322 nan 8.230 nan 0.000 0.410 255 P HA 0.006 nan 4.420 nan 0.000 0.270 255 P C -1.125 176.112 177.300 -0.104 0.000 1.223 255 P CA -0.391 62.643 63.100 -0.110 0.000 0.785 255 P CB 0.534 32.186 31.700 -0.081 0.000 0.923 256 Q N 1.498 121.238 119.800 -0.101 0.000 2.361 256 Q HA -0.024 4.315 4.340 -0.001 0.000 0.276 256 Q C 0.211 176.181 176.000 -0.051 0.000 1.022 256 Q CA 0.192 55.946 55.803 -0.081 0.000 0.898 256 Q CB -0.268 28.427 28.738 -0.072 0.000 1.246 256 Q HN 0.351 nan 8.270 nan 0.000 0.410 257 N N 0.952 119.629 118.700 -0.039 0.000 2.747 257 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 257 N C -0.976 174.524 175.510 -0.018 0.000 1.107 257 N CA 1.230 54.266 53.050 -0.023 0.000 0.707 257 N CB -1.625 36.851 38.487 -0.017 0.000 1.054 257 N HN 0.505 nan 8.380 nan 0.000 0.555 258 S N 0.497 116.183 115.700 -0.022 0.000 2.549 258 S HA 0.343 4.812 4.470 -0.001 0.000 0.279 258 S C -1.171 173.427 174.600 -0.002 0.000 1.321 258 S CA -0.983 57.210 58.200 -0.011 0.000 1.054 258 S CB 1.086 64.276 63.200 -0.016 0.000 0.899 258 S HN -0.008 nan 8.310 nan 0.000 0.497 259 P HA 0.123 nan 4.420 nan 0.000 0.242 259 P C 0.678 177.984 177.300 0.010 0.000 1.197 259 P CA 0.483 63.587 63.100 0.008 0.000 0.765 259 P CB 0.089 31.795 31.700 0.009 0.000 0.936 260 L N -1.911 119.311 121.223 -0.001 0.000 2.354 260 L HA -0.012 4.328 4.340 -0.001 0.000 0.212 260 L C 2.092 178.976 176.870 0.024 0.000 1.091 260 L CA 0.908 55.745 54.840 -0.006 0.000 0.828 260 L CB -1.008 41.013 42.059 -0.063 0.000 0.973 260 L HN -0.051 nan 8.230 nan 0.000 0.461 261 T N -0.337 114.229 114.554 0.020 0.000 2.652 261 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 261 T C 2.116 176.850 174.700 0.056 0.000 1.039 261 T CA 1.919 64.041 62.100 0.036 0.000 1.153 261 T CB -0.350 68.530 68.868 0.019 0.000 0.863 261 T HN 0.526 nan 8.240 nan 0.000 0.428 262 S N 2.472 118.199 115.700 0.045 0.000 2.368 262 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 262 S C 2.006 176.642 174.600 0.061 0.000 1.030 262 S CA 1.118 59.343 58.200 0.043 0.000 0.999 262 S CB -0.611 62.605 63.200 0.028 0.000 0.844 262 S HN 0.341 nan 8.310 nan 0.000 0.459 263 N N 1.928 120.680 118.700 0.087 0.000 2.166 263 N HA 0.088 4.827 4.740 -0.001 0.000 0.186 263 N C 1.721 177.372 175.510 0.235 0.000 1.019 263 N CA 1.184 54.326 53.050 0.153 0.000 0.856 263 N CB -0.610 37.983 38.487 0.175 0.000 0.993 263 N HN 0.445 nan 8.380 nan 0.000 0.426 264 L N 0.192 121.526 121.223 0.185 0.000 2.109 264 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 264 L C 2.233 179.206 176.870 0.173 0.000 1.086 264 L CA 0.706 55.671 54.840 0.209 0.000 0.760 264 L CB -0.304 41.852 42.059 0.162 0.000 0.910 264 L HN 0.038 nan 8.230 nan 0.000 0.437 265 S N -0.566 115.207 115.700 0.121 0.000 2.382 265 S HA -0.234 4.235 4.470 -0.001 0.000 0.228 265 S C 1.894 176.508 174.600 0.024 0.000 1.027 265 S CA 1.395 59.648 58.200 0.089 0.000 0.991 265 S CB -0.163 63.078 63.200 0.068 0.000 0.823 265 S HN 0.431 nan 8.310 nan 0.000 0.469 266 E N 0.078 120.266 120.200 -0.019 0.000 2.077 266 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 266 E C 1.588 178.007 176.600 -0.302 0.000 0.989 266 E CA 1.021 57.326 56.400 -0.158 0.000 0.800 266 E CB -0.149 29.425 29.700 -0.211 0.000 0.746 266 E HN 0.529 nan 8.360 nan 0.000 0.452 267 F N 0.811 120.648 119.950 -0.187 0.000 2.113 267 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 267 F C 2.304 177.637 175.800 -0.779 0.000 1.103 267 F CA 1.016 58.726 58.000 -0.484 0.000 1.248 267 F CB -0.200 38.551 39.000 -0.414 0.000 0.999 267 F HN 0.035 nan 8.300 nan 0.000 0.475 268 I N -0.021 120.428 120.570 -0.201 0.000 2.185 268 I HA -0.404 3.765 4.170 -0.001 0.000 0.246 268 I C 2.624 178.766 176.117 0.041 0.000 1.088 268 I CA 1.826 63.129 61.300 0.006 0.000 1.347 268 I CB -0.668 37.468 38.000 0.227 0.000 1.041 268 I HN 0.227 nan 8.210 nan 0.000 0.415 269 S N 0.858 116.550 115.700 -0.012 0.000 2.382 269 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 269 S C 2.097 176.704 174.600 0.012 0.000 1.027 269 S CA 0.859 59.068 58.200 0.014 0.000 0.991 269 S CB -0.441 62.748 63.200 -0.020 0.000 0.823 269 S HN 0.397 nan 8.310 nan 0.000 0.469 270 R N -0.349 120.106 120.500 -0.075 0.000 2.092 270 R HA 0.020 4.360 4.340 -0.001 0.000 0.231 270 R C 2.093 178.504 176.300 0.185 0.000 1.119 270 R CA 1.562 57.655 56.100 -0.013 0.000 0.970 270 R CB -0.478 29.753 30.300 -0.115 0.000 0.864 270 R HN 0.479 nan 8.270 nan 0.000 0.440 271 Y N 1.103 121.526 120.300 0.206 0.000 2.293 271 Y HA -0.097 4.453 4.550 -0.001 0.000 0.291 271 Y C 1.973 178.033 175.900 0.266 0.000 1.137 271 Y CA 0.483 58.761 58.100 0.298 0.000 1.202 271 Y CB -0.383 38.343 38.460 0.442 0.000 0.990 271 Y HN -0.026 nan 8.280 nan 0.000 0.537 272 K N 0.055 120.662 120.400 0.346 0.000 2.001 272 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 272 K C 2.305 179.010 176.600 0.175 0.000 1.048 272 K CA 1.721 58.154 56.287 0.243 0.000 0.932 272 K CB -0.333 32.275 32.500 0.181 0.000 0.715 272 K HN 0.355 nan 8.250 nan 0.000 0.437 273 S N 0.938 116.722 115.700 0.141 0.000 2.402 273 S HA -0.116 4.353 4.470 -0.001 0.000 0.229 273 S C 2.095 176.763 174.600 0.113 0.000 1.021 273 S CA 1.406 59.666 58.200 0.099 0.000 0.974 273 S CB -0.326 62.913 63.200 0.065 0.000 0.800 273 S HN 0.298 nan 8.310 nan 0.000 0.484 274 S N 0.731 116.526 115.700 0.158 0.000 2.522 274 S HA 0.363 4.833 4.470 -0.001 0.000 0.227 274 S C 1.711 176.411 174.600 0.167 0.000 0.986 274 S CA 0.769 59.064 58.200 0.158 0.000 0.929 274 S CB -0.676 62.638 63.200 0.189 0.000 0.769 274 S HN 1.510 nan 8.310 nan 0.000 0.529 275 G N 0.328 109.239 108.800 0.185 0.000 2.179 275 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.220 275 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.220 275 G C 0.356 175.373 174.900 0.195 0.000 0.990 275 G CA 0.214 45.409 45.100 0.158 0.000 0.646 275 G HN 0.548 nan 8.290 nan 0.000 0.517 276 F N 1.785 121.797 119.950 0.104 0.000 2.146 276 F HA 0.111 4.637 4.527 -0.001 0.000 0.298 276 F C 2.383 178.221 175.800 0.064 0.000 1.096 276 F CA 1.819 59.849 58.000 0.050 0.000 1.275 276 F CB -0.103 38.887 39.000 -0.017 0.000 1.008 276 F HN 0.162 nan 8.300 nan 0.000 0.480 277 I N 0.622 121.244 120.570 0.088 0.000 2.226 277 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 277 I C 1.990 178.157 176.117 0.084 0.000 1.100 277 I CA 1.449 62.789 61.300 0.066 0.000 1.374 277 I CB -1.473 36.715 38.000 0.314 0.000 1.057 277 I HN 0.140 nan 8.210 nan 0.000 0.413 278 D N 0.691 121.153 120.400 0.104 0.000 2.144 278 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 278 D C 2.175 178.535 176.300 0.100 0.000 0.984 278 D CA 0.804 54.873 54.000 0.116 0.000 0.834 278 D CB -0.345 40.499 40.800 0.073 0.000 0.955 278 D HN 0.193 nan 8.370 nan 0.000 0.465 279 L N 0.811 122.034 121.223 -0.001 0.000 2.012 279 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 279 L C 2.094 178.909 176.870 -0.093 0.000 1.073 279 L CA 1.486 56.297 54.840 -0.048 0.000 0.748 279 L CB -0.729 41.282 42.059 -0.080 0.000 0.891 279 L HN 0.020 nan 8.230 nan 0.000 0.431 280 L N -1.150 119.918 121.223 -0.258 0.000 2.083 280 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 280 L C 2.716 179.728 176.870 0.237 0.000 1.083 280 L CA 1.506 56.224 54.840 -0.205 0.000 0.752 280 L CB -1.036 40.546 42.059 -0.794 0.000 0.899 280 L HN 0.497 nan 8.230 nan 0.000 0.433 281 H N 0.682 119.943 119.070 0.319 0.000 2.321 281 H HA -0.178 4.377 4.556 -0.001 0.000 0.300 281 H C 1.656 177.227 175.328 0.405 0.000 1.087 281 H CA 2.007 58.399 56.048 0.574 0.000 1.319 281 H CB 0.199 30.227 29.762 0.443 0.000 1.379 281 H HN 0.341 nan 8.280 nan 0.000 0.501 282 D N 0.498 121.097 120.400 0.331 0.000 2.178 282 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 282 D C 2.233 178.572 176.300 0.065 0.000 0.980 282 D CA 0.865 54.980 54.000 0.193 0.000 0.842 282 D CB -0.144 40.726 40.800 0.118 0.000 0.948 282 D HN 0.414 nan 8.370 nan 0.000 0.472 283 K N -0.511 119.866 120.400 -0.037 0.000 2.062 283 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 283 K C 1.769 178.120 176.600 -0.415 0.000 1.051 283 K CA 0.896 56.998 56.287 -0.308 0.000 0.941 283 K CB -0.073 32.123 32.500 -0.507 0.000 0.719 283 K HN 0.144 nan 8.250 nan 0.000 0.440 284 W N -0.531 120.804 121.300 0.057 0.000 2.812 284 W HA 0.150 4.809 4.660 -0.001 0.000 0.263 284 W C 0.251 176.723 176.519 -0.078 0.000 1.284 284 W CA -0.539 56.804 57.345 -0.004 0.000 1.430 284 W CB 0.161 29.605 29.460 -0.026 0.000 1.088 284 W HN -0.059 nan 8.180 nan 0.000 0.623 285 Y N 0.000 120.359 120.300 0.099 0.000 2.660 285 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 285 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 285 Y CB 0.000 38.393 38.460 -0.112 0.000 1.050 285 Y HN 0.000 nan 8.280 nan 0.000 0.758