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 3ijr_1_C DATA FIRST_RESID 8 DATA SEQUENCE VTXPAQHQNK QPGIESLXNP LPQFEDPNYK GSEKLKGKNV LITGGDSGIG DATA SEQUENCE RAVSIAFAKE GANIAIAYLD EEGDANETKQ YVEKEGVKCV LLPGDLSDEQ DATA SEQUENCE HCKDIVQETV RQLGSLNILV NNVAQQYPQQ GLEYITAEQL EKTFRINIFS DATA SEQUENCE YFHVTKAALS HLKQGDVIIN TASIVAYEGN ETLIDYSATK GAIVAFTRSL DATA SEQUENCE SQSLVQKGIR VNGVAPGPIW TPLIPSSFDE KKVSQFGSNV PXQRPGQPYE DATA SEQUENCE LAPAYVYLAS SDSSYVTGQX IHVNGGVIVN G 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.060 176.094 -0.057 0.000 1.182 8 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 8 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 12 A N 2.479 125.335 122.820 0.059 0.000 2.522 12 A HA 0.514 4.834 4.320 -0.001 0.000 0.256 12 A C 0.217 177.868 177.584 0.112 0.000 1.086 12 A CA 0.662 52.749 52.037 0.083 0.000 0.763 12 A CB -0.073 18.960 19.000 0.055 0.000 1.024 12 A HN 0.586 nan 8.150 nan 0.000 0.502 13 Q N 1.712 121.605 119.800 0.154 0.000 2.633 13 Q HA 0.610 4.950 4.340 -0.001 0.000 0.289 13 Q C -1.582 174.540 176.000 0.203 0.000 0.940 13 Q CA -0.876 55.023 55.803 0.159 0.000 0.785 13 Q CB 1.358 30.194 28.738 0.162 0.000 1.467 13 Q HN 0.912 nan 8.270 nan 0.000 0.401 14 H N -0.253 118.839 119.070 0.036 0.000 3.129 14 H HA 0.300 4.856 4.556 -0.001 0.000 0.342 14 H C -1.822 173.498 175.328 -0.013 0.000 1.092 14 H CA -0.128 55.926 56.048 0.009 0.000 1.310 14 H CB 2.098 31.872 29.762 0.020 0.000 1.932 14 H HN 0.655 nan 8.280 nan 0.000 0.507 15 Q N 3.212 122.636 119.800 -0.626 0.000 2.271 15 Q HA 0.261 4.601 4.340 -0.001 0.000 0.258 15 Q C 0.102 175.769 176.000 -0.556 0.000 0.936 15 Q CA -1.026 54.515 55.803 -0.436 0.000 0.909 15 Q CB 1.231 29.797 28.738 -0.286 0.000 1.253 15 Q HN 0.602 nan 8.270 nan 0.000 0.440 16 N N 1.715 120.273 118.700 -0.237 0.000 2.571 16 N HA -0.045 4.694 4.740 -0.001 0.000 0.189 16 N C -0.565 174.903 175.510 -0.070 0.000 1.154 16 N CA 0.757 53.755 53.050 -0.087 0.000 0.907 16 N CB 0.167 38.656 38.487 0.004 0.000 0.977 16 N HN 0.402 nan 8.380 nan 0.000 0.449 17 K N -0.142 120.187 120.400 -0.117 0.000 2.523 17 K HA 0.268 4.587 4.320 -0.001 0.000 0.257 17 K C -1.633 174.907 176.600 -0.100 0.000 0.932 17 K CA -0.694 55.551 56.287 -0.070 0.000 0.812 17 K CB 1.887 34.360 32.500 -0.044 0.000 1.326 17 K HN -0.132 nan 8.250 nan 0.000 0.433 18 Q N 3.735 123.498 119.800 -0.061 0.000 2.375 18 Q HA 0.501 4.840 4.340 -0.001 0.000 0.271 18 Q C -2.367 173.612 176.000 -0.035 0.000 1.074 18 Q CA -2.187 53.560 55.803 -0.093 0.000 0.808 18 Q CB 1.682 30.326 28.738 -0.156 0.000 1.327 18 Q HN 0.441 nan 8.270 nan 0.000 0.441 19 P HA 0.094 nan 4.420 nan 0.000 0.267 19 P C -0.354 176.880 177.300 -0.109 0.000 1.200 19 P CA -0.048 63.000 63.100 -0.086 0.000 0.772 19 P CB 0.493 32.166 31.700 -0.044 0.000 0.855 20 G N 1.866 110.573 108.800 -0.154 0.000 2.572 20 G HA2 0.428 4.387 3.960 -0.001 0.000 0.261 20 G HA3 0.428 4.387 3.960 -0.001 0.000 0.261 20 G C -0.625 174.187 174.900 -0.146 0.000 1.197 20 G CA -0.416 44.580 45.100 -0.174 0.000 0.870 20 G HN 0.385 nan 8.290 nan 0.000 0.548 21 I N 0.501 120.986 120.570 -0.141 0.000 2.354 21 I HA 0.238 4.408 4.170 -0.001 0.000 0.292 21 I C 1.056 177.094 176.117 -0.131 0.000 0.989 21 I CA -0.620 60.609 61.300 -0.118 0.000 1.188 21 I CB 1.328 39.276 38.000 -0.088 0.000 1.342 21 I HN 0.865 nan 8.210 nan 0.000 0.457 22 E N 3.422 123.543 120.200 -0.132 0.000 2.106 22 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 22 E C 1.798 178.356 176.600 -0.070 0.000 0.984 22 E CA 1.484 57.809 56.400 -0.126 0.000 0.806 22 E CB 0.455 30.076 29.700 -0.131 0.000 0.750 22 E HN 0.749 nan 8.360 nan 0.000 0.458 23 S N -0.068 115.600 115.700 -0.055 0.000 2.447 23 S HA -0.063 4.407 4.470 -0.001 0.000 0.233 23 S C 1.101 175.696 174.600 -0.008 0.000 1.006 23 S CA 0.211 58.401 58.200 -0.017 0.000 0.957 23 S CB -0.312 62.878 63.200 -0.017 0.000 0.773 23 S HN 0.112 nan 8.310 nan 0.000 0.507 27 P HA 0.306 nan 4.420 nan 0.000 0.276 27 P C -0.187 177.325 177.300 0.353 0.000 1.252 27 P CA -0.503 62.720 63.100 0.205 0.000 0.802 27 P CB 1.102 32.858 31.700 0.093 0.000 1.035 28 L N 1.909 123.270 121.223 0.229 0.000 2.453 28 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 28 L C -1.797 175.242 176.870 0.282 0.000 1.182 28 L CA -1.670 53.302 54.840 0.221 0.000 0.858 28 L CB -0.592 41.563 42.059 0.161 0.000 1.120 28 L HN 0.252 nan 8.230 nan 0.000 0.474 29 P HA 0.016 nan 4.420 nan 0.000 0.266 29 P C -1.178 176.257 177.300 0.225 0.000 1.195 29 P CA -0.104 63.200 63.100 0.340 0.000 0.768 29 P CB 0.366 32.181 31.700 0.191 0.000 0.838 30 Q N 1.948 121.861 119.800 0.187 0.000 2.361 30 Q HA 0.206 4.545 4.340 -0.001 0.000 0.250 30 Q C 0.102 176.167 176.000 0.108 0.000 1.023 30 Q CA -0.123 55.697 55.803 0.028 0.000 0.915 30 Q CB 0.076 28.897 28.738 0.139 0.000 1.238 30 Q HN 0.521 nan 8.270 nan 0.000 0.451 31 F N -0.100 119.875 119.950 0.043 0.000 2.727 31 F HA 0.374 4.901 4.527 -0.000 0.000 0.302 31 F C 0.304 176.086 175.800 -0.030 0.000 1.097 31 F CA -0.538 57.456 58.000 -0.012 0.000 1.330 31 F CB 0.508 39.421 39.000 -0.146 0.000 1.084 31 F HN 0.333 nan 8.300 nan 0.000 0.578 32 E N 0.888 120.899 120.200 -0.315 0.000 2.314 32 E HA 0.175 4.524 4.350 -0.001 0.000 0.272 32 E C -1.834 174.522 176.600 -0.406 0.000 0.884 32 E CA -0.816 55.437 56.400 -0.244 0.000 0.753 32 E CB 1.595 31.113 29.700 -0.303 0.000 1.213 32 E HN 0.031 nan 8.360 nan 0.000 0.432 33 D N 5.219 125.423 120.400 -0.327 0.000 2.317 33 D HA 0.205 4.845 4.640 -0.001 0.000 0.234 33 D C -1.543 174.664 176.300 -0.155 0.000 1.112 33 D CA -2.414 51.324 54.000 -0.436 0.000 0.840 33 D CB 1.706 42.370 40.800 -0.226 0.000 1.078 33 D HN 0.236 nan 8.370 nan 0.000 0.486 34 P HA -0.128 nan 4.420 nan 0.000 0.216 34 P C 0.383 177.680 177.300 -0.005 0.000 1.150 34 P CA 0.866 63.925 63.100 -0.068 0.000 0.837 34 P CB 0.381 32.032 31.700 -0.081 0.000 0.786 35 N N -1.804 116.888 118.700 -0.013 0.000 2.383 35 N HA -0.022 4.718 4.740 -0.001 0.000 0.192 35 N C 0.127 175.667 175.510 0.050 0.000 1.141 35 N CA -0.130 52.928 53.050 0.013 0.000 0.851 35 N CB -0.977 37.505 38.487 -0.007 0.000 0.976 35 N HN 0.273 nan 8.380 nan 0.000 0.465 36 Y N 1.782 122.072 120.300 -0.016 0.000 2.544 36 Y HA 0.056 4.606 4.550 -0.001 0.000 0.330 36 Y C 0.421 176.340 175.900 0.032 0.000 1.136 36 Y CA 0.019 58.133 58.100 0.022 0.000 1.417 36 Y CB 0.398 38.883 38.460 0.041 0.000 1.229 36 Y HN -0.198 nan 8.280 nan 0.000 0.532 37 K N 5.437 125.623 120.400 -0.358 0.000 2.358 37 K HA 0.476 4.795 4.320 -0.001 0.000 0.260 37 K C -0.089 176.354 176.600 -0.262 0.000 0.956 37 K CA -0.686 55.499 56.287 -0.169 0.000 0.834 37 K CB 0.842 33.265 32.500 -0.128 0.000 1.102 37 K HN 0.916 nan 8.250 nan 0.000 0.431 38 G N 0.813 109.639 108.800 0.044 0.000 2.606 38 G HA2 0.197 4.157 3.960 -0.001 0.000 0.252 38 G HA3 0.197 4.157 3.960 -0.001 0.000 0.252 38 G C 0.050 174.971 174.900 0.034 0.000 1.206 38 G CA -0.434 44.745 45.100 0.130 0.000 0.861 38 G HN 0.647 nan 8.290 nan 0.000 0.561 39 S N -1.508 114.219 115.700 0.043 0.000 3.041 39 S HA 0.265 4.735 4.470 -0.001 0.000 0.250 39 S C 0.146 174.761 174.600 0.025 0.000 0.898 39 S CA 0.136 58.347 58.200 0.018 0.000 1.100 39 S CB -0.034 63.163 63.200 -0.006 0.000 1.149 39 S HN 0.799 nan 8.310 nan 0.000 0.540 40 E N 0.979 121.202 120.200 0.038 0.000 2.637 40 E HA -0.230 4.119 4.350 -0.001 0.000 0.265 40 E C 0.663 177.270 176.600 0.012 0.000 1.073 40 E CA 0.785 57.200 56.400 0.026 0.000 0.778 40 E CB -1.435 28.275 29.700 0.017 0.000 1.362 40 E HN 0.658 nan 8.360 nan 0.000 0.413 41 K N -0.003 120.407 120.400 0.017 0.000 2.209 41 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 41 K C 1.433 178.005 176.600 -0.047 0.000 1.048 41 K CA 1.030 57.314 56.287 -0.006 0.000 0.940 41 K CB 0.122 32.628 32.500 0.011 0.000 0.729 41 K HN 0.266 nan 8.250 nan 0.000 0.451 42 L N 0.693 121.883 121.223 -0.056 0.000 3.347 42 L HA 0.204 4.544 4.340 -0.001 0.000 0.306 42 L C -0.393 176.451 176.870 -0.044 0.000 1.301 42 L CA -0.622 54.163 54.840 -0.092 0.000 0.985 42 L CB 0.620 42.562 42.059 -0.195 0.000 1.400 42 L HN -0.169 nan 8.230 nan 0.000 0.601 43 K N 1.512 121.901 120.400 -0.018 0.000 2.430 43 K HA 0.244 4.563 4.320 -0.001 0.000 0.280 43 K C 1.288 177.886 176.600 -0.004 0.000 1.063 43 K CA 1.319 57.605 56.287 -0.001 0.000 1.071 43 K CB 0.080 32.583 32.500 0.004 0.000 0.899 43 K HN 0.354 nan 8.250 nan 0.000 0.473 44 G N 3.085 111.887 108.800 0.004 0.000 2.179 44 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 44 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 44 G C -0.228 174.673 174.900 0.002 0.000 0.977 44 G CA 0.143 45.246 45.100 0.005 0.000 0.641 44 G HN 0.525 nan 8.290 nan 0.000 0.533 45 K N 0.954 121.350 120.400 -0.007 0.000 2.270 45 K HA 0.314 4.633 4.320 -0.001 0.000 0.276 45 K C -0.019 176.587 176.600 0.010 0.000 1.023 45 K CA -0.377 55.904 56.287 -0.009 0.000 0.955 45 K CB 0.470 32.946 32.500 -0.040 0.000 0.975 45 K HN 0.243 nan 8.250 nan 0.000 0.471 46 N N 1.595 120.304 118.700 0.015 0.000 2.444 46 N HA 0.252 4.991 4.740 -0.001 0.000 0.262 46 N C -0.784 174.750 175.510 0.040 0.000 0.974 46 N CA -0.407 52.658 53.050 0.025 0.000 0.933 46 N CB 1.553 40.046 38.487 0.011 0.000 1.137 46 N HN 0.101 nan 8.380 nan 0.000 0.498 47 V N 2.235 122.190 119.914 0.068 0.000 2.628 47 V HA 0.458 4.578 4.120 -0.001 0.000 0.306 47 V C -0.327 175.807 176.094 0.066 0.000 1.045 47 V CA -0.945 61.418 62.300 0.104 0.000 0.905 47 V CB 2.110 34.068 31.823 0.224 0.000 0.997 47 V HN 0.416 nan 8.190 nan 0.000 0.436 48 L N 5.603 126.856 121.223 0.048 0.000 2.325 48 L HA 0.696 5.035 4.340 -0.001 0.000 0.281 48 L C -0.802 176.072 176.870 0.007 0.000 1.004 48 L CA -0.138 54.711 54.840 0.016 0.000 0.823 48 L CB 1.205 43.261 42.059 -0.006 0.000 1.236 48 L HN 0.704 nan 8.230 nan 0.000 0.415 49 I N 4.670 125.230 120.570 -0.017 0.000 2.418 49 I HA 0.428 4.598 4.170 -0.001 0.000 0.287 49 I C -0.310 175.782 176.117 -0.041 0.000 1.008 49 I CA -0.258 61.008 61.300 -0.057 0.000 1.104 49 I CB 1.751 39.672 38.000 -0.132 0.000 1.264 49 I HN 0.837 nan 8.210 nan 0.000 0.438 50 T N 2.749 117.274 114.554 -0.049 0.000 2.780 50 T HA 0.523 4.873 4.350 -0.001 0.000 0.294 50 T C 0.839 175.535 174.700 -0.007 0.000 0.949 50 T CA 0.293 62.384 62.100 -0.015 0.000 1.074 50 T CB 1.151 70.006 68.868 -0.022 0.000 0.910 50 T HN 1.285 nan 8.240 nan 0.000 0.501 51 G N 2.221 111.042 108.800 0.034 0.000 2.171 51 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.238 51 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.238 51 G C 0.755 175.628 174.900 -0.046 0.000 1.039 51 G CA -0.101 45.011 45.100 0.020 0.000 0.759 51 G HN 1.418 nan 8.290 nan 0.000 0.501 52 G N 0.197 108.967 108.800 -0.051 0.000 3.088 52 G HA2 0.290 4.250 3.960 -0.001 0.000 0.212 52 G HA3 0.290 4.250 3.960 -0.001 0.000 0.212 52 G C 1.190 175.995 174.900 -0.158 0.000 1.173 52 G CA 1.168 46.192 45.100 -0.127 0.000 0.779 52 G HN 0.696 nan 8.290 nan 0.000 0.540 53 D N 0.240 120.547 120.400 -0.154 0.000 2.249 53 D HA -0.017 4.623 4.640 -0.001 0.000 0.205 53 D C 1.304 177.449 176.300 -0.258 0.000 0.962 53 D CA 0.973 54.813 54.000 -0.266 0.000 0.860 53 D CB 0.071 40.651 40.800 -0.367 0.000 0.955 53 D HN 0.364 nan 8.370 nan 0.000 0.505 54 S N -2.003 113.575 115.700 -0.204 0.000 2.752 54 S HA 0.559 5.029 4.470 -0.001 0.000 0.284 54 S C 0.764 175.266 174.600 -0.164 0.000 1.189 54 S CA -0.263 57.816 58.200 -0.202 0.000 0.835 54 S CB 1.671 64.763 63.200 -0.179 0.000 1.192 54 S HN 0.517 nan 8.310 nan 0.000 0.506 55 G N 1.188 109.904 108.800 -0.141 0.000 2.614 55 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.303 55 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.303 55 G C 0.772 175.623 174.900 -0.083 0.000 1.270 55 G CA 0.563 45.604 45.100 -0.098 0.000 0.988 55 G HN 1.216 nan 8.290 nan 0.000 0.551 56 I N 1.636 122.162 120.570 -0.074 0.000 2.208 56 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 56 I C 3.109 179.081 176.117 -0.242 0.000 1.097 56 I CA 1.903 63.135 61.300 -0.114 0.000 1.363 56 I CB -0.791 37.168 38.000 -0.069 0.000 1.051 56 I HN 0.633 nan 8.210 nan 0.000 0.413 57 G N 0.700 109.362 108.800 -0.230 0.000 2.442 57 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 57 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 57 G C 1.766 176.498 174.900 -0.281 0.000 1.141 57 G CA 0.833 45.764 45.100 -0.281 0.000 0.763 57 G HN 0.335 nan 8.290 nan 0.000 0.554 58 R N 0.599 120.957 120.500 -0.237 0.000 2.073 58 R HA 0.059 4.399 4.340 -0.001 0.000 0.234 58 R C 2.789 178.954 176.300 -0.226 0.000 1.134 58 R CA 1.570 57.512 56.100 -0.264 0.000 0.952 58 R CB -0.452 29.652 30.300 -0.327 0.000 0.850 58 R HN 0.254 nan 8.270 nan 0.000 0.433 59 A N 0.467 123.196 122.820 -0.150 0.000 1.902 59 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 59 A C 2.278 179.747 177.584 -0.192 0.000 1.181 59 A CA 1.541 53.533 52.037 -0.075 0.000 0.623 59 A CB -0.482 18.524 19.000 0.009 0.000 0.818 59 A HN 0.236 nan 8.150 nan 0.000 0.443 60 V N -0.151 119.547 119.914 -0.359 0.000 2.295 60 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 60 V C 2.786 178.516 176.094 -0.608 0.000 1.049 60 V CA 2.288 64.226 62.300 -0.605 0.000 1.024 60 V CB -0.928 30.314 31.823 -0.968 0.000 0.648 60 V HN 0.555 nan 8.190 nan 0.000 0.447 61 S N 0.061 115.501 115.700 -0.432 0.000 2.365 61 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 61 S C 1.880 176.423 174.600 -0.095 0.000 1.039 61 S CA 1.966 60.016 58.200 -0.251 0.000 1.033 61 S CB -0.396 62.694 63.200 -0.182 0.000 0.887 61 S HN 0.508 nan 8.310 nan 0.000 0.447 62 I N 1.451 121.964 120.570 -0.095 0.000 2.252 62 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 62 I C 2.690 178.808 176.117 0.003 0.000 1.102 62 I CA 1.098 62.392 61.300 -0.010 0.000 1.385 62 I CB -0.499 37.502 38.000 0.001 0.000 1.064 62 I HN 0.271 nan 8.210 nan 0.000 0.414 63 A N 0.738 123.522 122.820 -0.060 0.000 1.902 63 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 63 A C 2.075 179.775 177.584 0.194 0.000 1.181 63 A CA 1.434 53.408 52.037 -0.105 0.000 0.623 63 A CB -0.796 18.089 19.000 -0.192 0.000 0.818 63 A HN 0.302 nan 8.150 nan 0.000 0.443 64 F N 0.227 120.159 119.950 -0.029 0.000 2.171 64 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 64 F C 2.788 178.607 175.800 0.031 0.000 1.090 64 F CA 0.297 58.308 58.000 0.019 0.000 1.293 64 F CB -1.035 37.970 39.000 0.008 0.000 1.013 64 F HN 0.278 nan 8.300 nan 0.000 0.486 65 A N -0.091 122.858 122.820 0.214 0.000 1.902 65 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 65 A C 2.261 179.920 177.584 0.126 0.000 1.181 65 A CA 1.612 53.730 52.037 0.135 0.000 0.623 65 A CB -0.647 18.415 19.000 0.103 0.000 0.818 65 A HN 0.318 nan 8.150 nan 0.000 0.443 66 K N -0.266 120.218 120.400 0.140 0.000 2.209 66 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 66 K C 1.018 177.727 176.600 0.181 0.000 1.048 66 K CA 1.124 57.513 56.287 0.169 0.000 0.940 66 K CB 0.023 32.654 32.500 0.219 0.000 0.729 66 K HN 0.360 nan 8.250 nan 0.000 0.451 67 E N -0.369 119.935 120.200 0.172 0.000 2.445 67 E HA 0.031 4.381 4.350 -0.001 0.000 0.189 67 E C 0.805 177.443 176.600 0.063 0.000 1.069 67 E CA 0.389 56.863 56.400 0.123 0.000 0.871 67 E CB 0.717 30.475 29.700 0.097 0.000 0.991 67 E HN 0.474 nan 8.360 nan 0.000 0.481 68 G N 0.990 109.833 108.800 0.072 0.000 2.141 68 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.242 68 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.242 68 G C 0.451 175.375 174.900 0.040 0.000 0.982 68 G CA 0.187 45.317 45.100 0.049 0.000 0.662 68 G HN 0.498 nan 8.290 nan 0.000 0.527 69 A N -0.170 122.682 122.820 0.052 0.000 2.302 69 A HA 0.691 5.011 4.320 -0.001 0.000 0.285 69 A C 0.309 177.937 177.584 0.075 0.000 1.105 69 A CA -0.482 51.587 52.037 0.053 0.000 0.816 69 A CB 0.455 19.485 19.000 0.051 0.000 1.067 69 A HN 0.297 nan 8.150 nan 0.000 0.489 70 N N 1.250 119.986 118.700 0.059 0.000 2.455 70 N HA 0.389 5.128 4.740 -0.001 0.000 0.280 70 N C -0.893 174.657 175.510 0.067 0.000 1.055 70 N CA -0.080 53.002 53.050 0.053 0.000 0.961 70 N CB 1.240 39.748 38.487 0.034 0.000 1.121 70 N HN 0.401 nan 8.380 nan 0.000 0.476 71 I N 1.096 121.701 120.570 0.059 0.000 2.389 71 I HA 0.379 4.549 4.170 -0.001 0.000 0.288 71 I C 0.114 176.251 176.117 0.033 0.000 0.999 71 I CA -1.174 60.160 61.300 0.056 0.000 1.129 71 I CB 0.900 38.929 38.000 0.049 0.000 1.288 71 I HN 0.325 nan 8.210 nan 0.000 0.444 72 A N 7.924 130.762 122.820 0.029 0.000 2.260 72 A HA 0.804 5.123 4.320 -0.001 0.000 0.314 72 A C -0.348 177.252 177.584 0.027 0.000 1.257 72 A CA -0.428 51.623 52.037 0.024 0.000 0.871 72 A CB 0.497 19.503 19.000 0.009 0.000 1.166 72 A HN 0.666 nan 8.150 nan 0.000 0.522 73 I N 2.649 123.252 120.570 0.054 0.000 2.355 73 I HA 0.489 4.658 4.170 -0.001 0.000 0.288 73 I C 0.520 176.753 176.117 0.192 0.000 0.999 73 I CA -0.249 61.100 61.300 0.082 0.000 1.163 73 I CB 1.746 39.775 38.000 0.049 0.000 1.316 73 I HN 0.689 nan 8.210 nan 0.000 0.454 74 A N 7.090 129.995 122.820 0.142 0.000 2.312 74 A HA 0.890 5.210 4.320 -0.001 0.000 0.328 74 A C -1.019 176.705 177.584 0.234 0.000 1.158 74 A CA -0.230 51.880 52.037 0.122 0.000 0.821 74 A CB 0.792 19.810 19.000 0.029 0.000 1.170 74 A HN 0.757 nan 8.150 nan 0.000 0.490 75 Y N -0.951 119.368 120.300 0.032 0.000 2.779 75 Y HA 0.534 5.084 4.550 -0.001 0.000 0.340 75 Y C -0.002 175.914 175.900 0.027 0.000 1.252 75 Y CA -1.069 57.038 58.100 0.012 0.000 1.072 75 Y CB 0.301 38.748 38.460 -0.020 0.000 1.343 75 Y HN 0.541 nan 8.280 nan 0.000 0.450 76 L N 1.446 122.729 121.223 0.100 0.000 2.013 76 L HA 0.174 4.514 4.340 -0.001 0.000 0.204 76 L C 0.707 177.557 176.870 -0.033 0.000 1.081 76 L CA 2.737 57.573 54.840 -0.006 0.000 0.751 76 L CB -0.522 41.557 42.059 0.033 0.000 0.901 76 L HN 0.979 nan 8.230 nan 0.000 0.440 77 D N -3.139 117.345 120.400 0.140 0.000 2.682 77 D HA 0.035 4.674 4.640 -0.001 0.000 0.291 77 D C -0.319 176.104 176.300 0.205 0.000 1.585 77 D CA -0.141 53.946 54.000 0.144 0.000 0.845 77 D CB -1.144 39.678 40.800 0.037 0.000 1.323 77 D HN 0.276 nan 8.370 nan 0.000 0.438 78 E N 1.637 121.982 120.200 0.242 0.000 1.972 78 E HA 0.131 4.480 4.350 -0.001 0.000 0.292 78 E C 1.014 177.581 176.600 -0.055 0.000 1.193 78 E CA -0.089 56.337 56.400 0.043 0.000 1.228 78 E CB 0.541 30.219 29.700 -0.037 0.000 1.167 78 E HN 0.128 nan 8.360 nan 0.000 0.479 79 E N 0.983 121.209 120.200 0.043 0.000 2.085 79 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 79 E C 2.056 178.604 176.600 -0.087 0.000 0.994 79 E CA 1.325 57.730 56.400 0.009 0.000 0.801 79 E CB -0.298 29.444 29.700 0.071 0.000 0.743 79 E HN 0.589 nan 8.360 nan 0.000 0.453 80 G N 1.798 110.557 108.800 -0.068 0.000 2.421 80 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 80 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 80 G C 1.254 176.082 174.900 -0.120 0.000 1.171 80 G CA 1.008 46.063 45.100 -0.074 0.000 0.775 80 G HN 0.158 nan 8.290 nan 0.000 0.543 81 D N 0.929 121.235 120.400 -0.157 0.000 2.117 81 D HA -0.026 4.614 4.640 -0.001 0.000 0.197 81 D C 2.831 178.965 176.300 -0.277 0.000 0.987 81 D CA 1.240 55.118 54.000 -0.204 0.000 0.829 81 D CB -0.469 40.206 40.800 -0.210 0.000 0.961 81 D HN 0.298 nan 8.370 nan 0.000 0.460 82 A N 0.858 123.436 122.820 -0.403 0.000 1.902 82 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 82 A C 2.040 179.455 177.584 -0.280 0.000 1.181 82 A CA 1.931 53.650 52.037 -0.530 0.000 0.623 82 A CB -0.811 17.507 19.000 -1.137 0.000 0.818 82 A HN 0.254 nan 8.150 nan 0.000 0.443 83 N N -0.217 118.368 118.700 -0.191 0.000 2.120 83 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 83 N C 1.712 177.175 175.510 -0.078 0.000 1.024 83 N CA 1.910 54.900 53.050 -0.100 0.000 0.852 83 N CB -0.267 38.182 38.487 -0.064 0.000 1.003 83 N HN 0.628 nan 8.380 nan 0.000 0.424 84 E N -1.072 119.077 120.200 -0.085 0.000 2.077 84 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 84 E C 1.418 178.028 176.600 0.017 0.000 0.989 84 E CA 1.576 57.961 56.400 -0.025 0.000 0.800 84 E CB -0.152 29.526 29.700 -0.037 0.000 0.746 84 E HN 0.357 nan 8.360 nan 0.000 0.452 85 T N 0.731 115.216 114.554 -0.115 0.000 2.746 85 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 85 T C 1.721 176.404 174.700 -0.029 0.000 1.039 85 T CA 1.395 63.414 62.100 -0.135 0.000 1.142 85 T CB -0.185 68.544 68.868 -0.232 0.000 0.866 85 T HN 0.162 nan 8.240 nan 0.000 0.444 86 K N 0.622 120.991 120.400 -0.051 0.000 2.063 86 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 86 K C 2.396 178.993 176.600 -0.005 0.000 1.048 86 K CA 1.188 57.459 56.287 -0.026 0.000 0.928 86 K CB -0.008 32.471 32.500 -0.035 0.000 0.713 86 K HN 0.216 nan 8.250 nan 0.000 0.442 87 Q N -0.318 119.472 119.800 -0.017 0.000 2.084 87 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 87 Q C 2.096 178.044 176.000 -0.087 0.000 0.978 87 Q CA 1.664 57.424 55.803 -0.071 0.000 0.844 87 Q CB -0.706 27.950 28.738 -0.135 0.000 0.898 87 Q HN 0.493 nan 8.270 nan 0.000 0.426 88 Y N 0.428 120.705 120.300 -0.039 0.000 2.181 88 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 88 Y C 2.560 178.460 175.900 0.000 0.000 1.146 88 Y CA 0.989 59.087 58.100 -0.004 0.000 1.164 88 Y CB -0.360 38.096 38.460 -0.006 0.000 0.982 88 Y HN -0.127 nan 8.280 nan 0.000 0.515 89 V N 0.114 120.103 119.914 0.125 0.000 2.295 89 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 89 V C 1.915 178.041 176.094 0.053 0.000 1.049 89 V CA 2.155 64.500 62.300 0.076 0.000 1.024 89 V CB -0.491 31.356 31.823 0.040 0.000 0.648 89 V HN 0.437 nan 8.190 nan 0.000 0.447 90 E N -0.163 120.054 120.200 0.028 0.000 2.208 90 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 90 E C 2.224 178.830 176.600 0.009 0.000 0.988 90 E CA 0.742 57.151 56.400 0.014 0.000 0.828 90 E CB -0.157 29.542 29.700 -0.001 0.000 0.763 90 E HN 0.505 nan 8.360 nan 0.000 0.478 91 K N 1.242 121.642 120.400 -0.000 0.000 2.218 91 K HA -0.189 4.131 4.320 -0.001 0.000 0.205 91 K C 1.227 177.842 176.600 0.026 0.000 1.046 91 K CA 1.089 57.373 56.287 -0.005 0.000 0.933 91 K CB 0.182 32.666 32.500 -0.027 0.000 0.728 91 K HN -0.015 nan 8.250 nan 0.000 0.454 92 E N -0.627 119.602 120.200 0.047 0.000 2.489 92 E HA 0.016 4.366 4.350 -0.001 0.000 0.193 92 E C 0.973 177.600 176.600 0.045 0.000 1.057 92 E CA 0.731 57.166 56.400 0.058 0.000 0.866 92 E CB 0.480 30.228 29.700 0.080 0.000 0.916 92 E HN 0.584 nan 8.360 nan 0.000 0.500 93 G N 1.216 110.036 108.800 0.033 0.000 2.159 93 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.256 93 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.256 93 G C 0.589 175.506 174.900 0.028 0.000 0.977 93 G CA 0.567 45.682 45.100 0.026 0.000 0.652 93 G HN 0.301 nan 8.290 nan 0.000 0.531 94 V N -3.107 116.828 119.914 0.034 0.000 3.096 94 V HA 0.833 4.953 4.120 -0.001 0.000 0.319 94 V C 0.572 176.683 176.094 0.029 0.000 1.082 94 V CA -1.415 60.906 62.300 0.035 0.000 1.022 94 V CB 1.314 33.165 31.823 0.048 0.000 1.103 94 V HN 0.269 nan 8.190 nan 0.000 0.455 95 K N 0.596 121.012 120.400 0.027 0.000 2.270 95 K HA 0.567 4.887 4.320 -0.001 0.000 0.276 95 K C -0.758 175.857 176.600 0.026 0.000 1.023 95 K CA -0.146 56.155 56.287 0.023 0.000 0.955 95 K CB 1.163 33.675 32.500 0.019 0.000 0.975 95 K HN 0.847 nan 8.250 nan 0.000 0.471 96 C N 2.903 122.216 119.300 0.021 0.000 2.535 96 C HA 0.533 4.992 4.460 -0.001 0.000 0.319 96 C C -1.013 173.991 174.990 0.023 0.000 1.171 96 C CA -0.476 58.555 59.018 0.022 0.000 1.394 96 C CB 0.804 28.553 27.740 0.016 0.000 1.990 96 C HN 0.574 nan 8.230 nan 0.000 0.466 97 V N 7.077 127.008 119.914 0.028 0.000 2.487 97 V HA 0.492 4.612 4.120 -0.001 0.000 0.298 97 V C -0.354 175.779 176.094 0.064 0.000 1.028 97 V CA -0.393 61.929 62.300 0.036 0.000 0.860 97 V CB 1.796 33.633 31.823 0.024 0.000 0.991 97 V HN 0.780 nan 8.190 nan 0.000 0.427 98 L N 6.163 127.442 121.223 0.093 0.000 2.295 98 L HA 0.599 4.939 4.340 -0.001 0.000 0.285 98 L C -0.718 176.242 176.870 0.150 0.000 1.035 98 L CA -0.468 54.490 54.840 0.198 0.000 0.806 98 L CB 1.376 43.577 42.059 0.236 0.000 1.214 98 L HN 0.463 nan 8.230 nan 0.000 0.426 99 L N 5.497 126.794 121.223 0.123 0.000 2.470 99 L HA 0.366 4.705 4.340 -0.001 0.000 0.253 99 L C -2.322 174.359 176.870 -0.315 0.000 1.163 99 L CA -1.589 53.223 54.840 -0.046 0.000 0.932 99 L CB 1.286 43.334 42.059 -0.018 0.000 1.213 99 L HN 0.352 nan 8.230 nan 0.000 0.485 100 P HA 0.492 nan 4.420 nan 0.000 0.274 100 P C 0.086 177.185 177.300 -0.335 0.000 1.237 100 P CA 0.218 62.820 63.100 -0.830 0.000 0.793 100 P CB 1.869 33.214 31.700 -0.591 0.000 0.977 101 G N 0.214 108.798 108.800 -0.359 0.000 2.333 101 G HA2 0.078 4.038 3.960 -0.001 0.000 0.330 101 G HA3 0.078 4.038 3.960 -0.001 0.000 0.330 101 G C -1.910 172.749 174.900 -0.402 0.000 1.465 101 G CA -0.707 44.057 45.100 -0.561 0.000 0.996 101 G HN 0.548 nan 8.290 nan 0.000 0.655 102 D N 0.462 120.598 120.400 -0.439 0.000 2.365 102 D HA 0.348 4.988 4.640 -0.001 0.000 0.237 102 D C 1.636 177.971 176.300 0.059 0.000 1.190 102 D CA -0.454 53.471 54.000 -0.125 0.000 0.867 102 D CB 0.944 41.685 40.800 -0.098 0.000 1.050 102 D HN 0.299 nan 8.370 nan 0.000 0.491 103 L N 2.735 124.067 121.223 0.182 0.000 2.610 103 L HA -0.059 4.280 4.340 -0.001 0.000 0.232 103 L C 2.107 179.096 176.870 0.197 0.000 1.149 103 L CA 0.268 55.255 54.840 0.244 0.000 0.872 103 L CB -0.257 41.924 42.059 0.203 0.000 0.992 103 L HN 0.350 nan 8.230 nan 0.000 0.447 104 S N -2.302 113.486 115.700 0.147 0.000 2.561 104 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 104 S C 0.557 175.246 174.600 0.149 0.000 0.977 104 S CA -0.122 58.168 58.200 0.151 0.000 0.926 104 S CB -0.348 62.914 63.200 0.103 0.000 0.769 104 S HN 0.412 nan 8.310 nan 0.000 0.533 105 D N 1.276 121.751 120.400 0.125 0.000 2.274 105 D HA 0.221 4.861 4.640 -0.001 0.000 0.239 105 D C 0.931 177.271 176.300 0.068 0.000 1.104 105 D CA -0.456 53.596 54.000 0.086 0.000 0.840 105 D CB 1.117 41.958 40.800 0.068 0.000 1.100 105 D HN 0.225 nan 8.370 nan 0.000 0.477 106 E N 2.603 122.772 120.200 -0.053 0.000 2.070 106 E HA -0.353 3.996 4.350 -0.001 0.000 0.197 106 E C 1.349 177.885 176.600 -0.107 0.000 1.004 106 E CA 1.229 57.475 56.400 -0.257 0.000 0.805 106 E CB 0.210 29.616 29.700 -0.490 0.000 0.744 106 E HN 0.558 nan 8.360 nan 0.000 0.451 107 Q N -0.098 119.676 119.800 -0.044 0.000 2.084 107 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 107 Q C 1.926 177.949 176.000 0.038 0.000 0.978 107 Q CA 2.241 58.041 55.803 -0.005 0.000 0.844 107 Q CB -0.522 28.220 28.738 0.008 0.000 0.898 107 Q HN 0.457 nan 8.270 nan 0.000 0.426 108 H N -1.166 117.894 119.070 -0.017 0.000 2.387 108 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 108 H C 1.791 177.125 175.328 0.009 0.000 1.099 108 H CA 1.898 57.941 56.048 -0.008 0.000 1.315 108 H CB -0.471 29.284 29.762 -0.012 0.000 1.380 108 H HN 0.407 nan 8.280 nan 0.000 0.513 109 C N 0.604 119.886 119.300 -0.029 0.000 2.425 109 C HA -0.094 4.365 4.460 -0.001 0.000 0.277 109 C C 2.583 177.544 174.990 -0.048 0.000 1.280 109 C CA 1.279 60.280 59.018 -0.029 0.000 1.744 109 C CB -0.594 27.224 27.740 0.129 0.000 1.989 109 C HN 0.612 nan 8.230 nan 0.000 0.491 110 K N 0.603 120.988 120.400 -0.025 0.000 2.057 110 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 110 K C 1.531 178.105 176.600 -0.043 0.000 1.050 110 K CA 1.402 57.685 56.287 -0.006 0.000 0.935 110 K CB -0.231 32.273 32.500 0.008 0.000 0.715 110 K HN 0.454 nan 8.250 nan 0.000 0.439 111 D N 1.246 121.595 120.400 -0.085 0.000 2.144 111 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 111 D C 1.916 178.128 176.300 -0.145 0.000 0.984 111 D CA 1.144 55.089 54.000 -0.092 0.000 0.834 111 D CB -0.244 40.520 40.800 -0.059 0.000 0.955 111 D HN 0.368 nan 8.370 nan 0.000 0.465 112 I N -1.639 118.775 120.570 -0.259 0.000 2.394 112 I HA -0.178 3.991 4.170 -0.001 0.000 0.251 112 I C 2.110 178.153 176.117 -0.123 0.000 1.136 112 I CA 0.804 61.974 61.300 -0.217 0.000 1.425 112 I CB -0.407 37.430 38.000 -0.273 0.000 1.079 112 I HN -0.203 nan 8.210 nan 0.000 0.425 113 V N 1.131 120.986 119.914 -0.098 0.000 2.270 113 V HA -0.274 3.845 4.120 -0.001 0.000 0.245 113 V C 2.800 178.812 176.094 -0.136 0.000 1.043 113 V CA 2.382 64.630 62.300 -0.085 0.000 1.014 113 V CB -0.883 30.932 31.823 -0.014 0.000 0.645 113 V HN 0.571 nan 8.190 nan 0.000 0.447 114 Q N -0.038 119.712 119.800 -0.083 0.000 2.096 114 Q HA -0.309 4.030 4.340 -0.001 0.000 0.204 114 Q C 2.287 178.236 176.000 -0.085 0.000 0.982 114 Q CA 2.400 58.159 55.803 -0.072 0.000 0.850 114 Q CB -0.122 28.611 28.738 -0.008 0.000 0.901 114 Q HN 0.771 nan 8.270 nan 0.000 0.422 115 E N -1.038 119.119 120.200 -0.072 0.000 2.152 115 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 115 E C 1.664 178.227 176.600 -0.062 0.000 0.983 115 E CA 1.490 57.857 56.400 -0.055 0.000 0.818 115 E CB 0.106 29.780 29.700 -0.042 0.000 0.758 115 E HN 0.328 nan 8.360 nan 0.000 0.467 116 T N 0.099 114.604 114.554 -0.082 0.000 2.708 116 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 116 T C 1.841 176.486 174.700 -0.091 0.000 1.037 116 T CA 1.336 63.392 62.100 -0.073 0.000 1.146 116 T CB -0.151 68.672 68.868 -0.075 0.000 0.865 116 T HN 0.033 nan 8.240 nan 0.000 0.435 117 V N 1.473 121.291 119.914 -0.159 0.000 2.515 117 V HA -0.129 3.990 4.120 -0.001 0.000 0.250 117 V C 2.562 178.605 176.094 -0.086 0.000 1.058 117 V CA 1.620 63.816 62.300 -0.173 0.000 1.064 117 V CB -0.617 30.983 31.823 -0.373 0.000 0.675 117 V HN 0.371 nan 8.190 nan 0.000 0.461 118 R N -0.276 120.184 120.500 -0.067 0.000 2.062 118 R HA -0.146 4.193 4.340 -0.001 0.000 0.229 118 R C 2.364 178.652 176.300 -0.021 0.000 1.128 118 R CA 1.355 57.436 56.100 -0.032 0.000 0.960 118 R CB -0.092 30.195 30.300 -0.022 0.000 0.855 118 R HN 0.439 nan 8.270 nan 0.000 0.432 119 Q N 0.354 120.140 119.800 -0.023 0.000 2.096 119 Q HA -0.044 4.296 4.340 -0.001 0.000 0.197 119 Q C 2.142 178.136 176.000 -0.009 0.000 0.964 119 Q CA 1.134 56.930 55.803 -0.012 0.000 0.838 119 Q CB 0.080 28.814 28.738 -0.008 0.000 0.906 119 Q HN 0.420 nan 8.270 nan 0.000 0.444 120 L N -1.524 119.689 121.223 -0.016 0.000 2.477 120 L HA 0.198 4.538 4.340 -0.001 0.000 0.220 120 L C 1.403 178.268 176.870 -0.008 0.000 1.106 120 L CA 0.679 55.514 54.840 -0.009 0.000 0.851 120 L CB 0.057 42.111 42.059 -0.008 0.000 0.994 120 L HN 0.396 nan 8.230 nan 0.000 0.462 121 G N 0.223 109.015 108.800 -0.014 0.000 2.308 121 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.221 121 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.221 121 G C 0.305 175.203 174.900 -0.004 0.000 1.032 121 G CA 0.174 45.271 45.100 -0.005 0.000 0.623 121 G HN 0.510 nan 8.290 nan 0.000 0.506 122 S N -1.358 114.334 115.700 -0.014 0.000 2.636 122 S HA 0.752 5.221 4.470 -0.001 0.000 0.266 122 S C -1.718 172.868 174.600 -0.024 0.000 1.147 122 S CA -0.237 57.959 58.200 -0.006 0.000 0.815 122 S CB 2.212 65.422 63.200 0.017 0.000 1.119 122 S HN 1.630 nan 8.310 nan 0.000 0.470 123 L N 1.196 122.415 121.223 -0.007 0.000 2.381 123 L HA 0.681 5.021 4.340 -0.001 0.000 0.274 123 L C -0.264 176.620 176.870 0.024 0.000 0.988 123 L CA -0.214 54.625 54.840 -0.003 0.000 0.824 123 L CB 1.431 43.477 42.059 -0.022 0.000 1.263 123 L HN 0.913 nan 8.230 nan 0.000 0.410 124 N N 3.848 122.560 118.700 0.020 0.000 2.516 124 N HA 0.400 5.140 4.740 -0.001 0.000 0.197 124 N C -0.724 174.798 175.510 0.019 0.000 1.064 124 N CA 0.119 53.179 53.050 0.016 0.000 0.866 124 N CB 0.625 39.115 38.487 0.004 0.000 1.255 124 N HN 0.406 nan 8.380 nan 0.000 0.447 125 I N 1.464 122.056 120.570 0.035 0.000 2.499 125 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 125 I C -1.645 174.520 176.117 0.079 0.000 1.048 125 I CA -0.850 60.486 61.300 0.059 0.000 1.062 125 I CB 2.500 40.546 38.000 0.076 0.000 1.238 125 I HN -0.068 nan 8.210 nan 0.000 0.426 126 L N 8.362 129.624 121.223 0.064 0.000 2.305 126 L HA 0.624 4.964 4.340 -0.001 0.000 0.284 126 L C -0.951 175.950 176.870 0.051 0.000 1.013 126 L CA -0.372 54.495 54.840 0.045 0.000 0.819 126 L CB 1.624 43.696 42.059 0.022 0.000 1.227 126 L HN 0.334 nan 8.230 nan 0.000 0.417 127 V N 5.467 125.402 119.914 0.035 0.000 2.313 127 V HA 0.452 4.572 4.120 -0.001 0.000 0.278 127 V C -0.230 175.809 176.094 -0.092 0.000 1.017 127 V CA -0.764 61.552 62.300 0.027 0.000 0.823 127 V CB 1.091 32.937 31.823 0.039 0.000 1.010 127 V HN 0.718 nan 8.190 nan 0.000 0.443 128 N N 4.647 123.217 118.700 -0.216 0.000 2.408 128 N HA 0.234 4.973 4.740 -0.001 0.000 0.257 128 N C 0.510 175.741 175.510 -0.465 0.000 1.064 128 N CA 0.020 52.720 53.050 -0.583 0.000 0.952 128 N CB 1.367 39.127 38.487 -1.212 0.000 1.093 128 N HN 0.785 nan 8.380 nan 0.000 0.490 129 N N 1.851 120.428 118.700 -0.204 0.000 2.011 129 N HA -0.011 4.729 4.740 -0.001 0.000 0.228 129 N C -0.501 175.097 175.510 0.146 0.000 1.378 129 N CA -0.017 53.063 53.050 0.050 0.000 0.852 129 N CB 0.907 39.385 38.487 -0.016 0.000 1.111 129 N HN 0.066 nan 8.380 nan 0.000 0.497 130 V N 2.032 122.042 119.914 0.159 0.000 2.999 130 V HA 0.487 4.607 4.120 -0.001 0.000 0.307 130 V C 0.474 176.690 176.094 0.204 0.000 1.084 130 V CA 0.582 62.982 62.300 0.167 0.000 1.155 130 V CB 1.052 32.972 31.823 0.162 0.000 0.975 130 V HN 0.390 nan 8.190 nan 0.000 0.490 131 A N 4.550 127.441 122.820 0.118 0.000 2.599 131 A HA 0.709 5.028 4.320 -0.001 0.000 0.294 131 A C -1.223 176.385 177.584 0.039 0.000 1.055 131 A CA -0.730 51.367 52.037 0.099 0.000 0.683 131 A CB 1.594 20.695 19.000 0.169 0.000 1.278 131 A HN 0.669 nan 8.150 nan 0.000 0.412 132 Q N 0.032 119.848 119.800 0.027 0.000 2.423 132 Q HA 0.633 4.972 4.340 -0.001 0.000 0.278 132 Q C -1.205 174.693 176.000 -0.169 0.000 1.097 132 Q CA -0.766 54.966 55.803 -0.118 0.000 0.809 132 Q CB 2.790 31.519 28.738 -0.015 0.000 1.391 132 Q HN 0.805 nan 8.270 nan 0.000 0.428 133 Q N 0.599 120.057 119.800 -0.569 0.000 2.315 133 Q HA 0.490 4.829 4.340 -0.001 0.000 0.273 133 Q C -1.744 173.735 176.000 -0.869 0.000 1.053 133 Q CA -0.784 54.658 55.803 -0.601 0.000 0.817 133 Q CB 1.410 29.568 28.738 -0.967 0.000 1.326 133 Q HN 0.633 nan 8.270 nan 0.000 0.423 134 Y N 1.930 122.124 120.300 -0.175 0.000 2.749 134 Y HA 0.378 4.928 4.550 -0.001 0.000 0.343 134 Y C -2.391 173.447 175.900 -0.103 0.000 1.015 134 Y CA -2.240 55.781 58.100 -0.132 0.000 1.270 134 Y CB 1.331 39.758 38.460 -0.056 0.000 1.097 134 Y HN 0.551 nan 8.280 nan 0.000 0.571 135 P HA 0.076 nan 4.420 nan 0.000 0.267 135 P C -0.534 176.802 177.300 0.060 0.000 1.200 135 P CA 0.140 63.236 63.100 -0.007 0.000 0.772 135 P CB 0.910 32.601 31.700 -0.016 0.000 0.855 136 Q N 0.713 120.559 119.800 0.077 0.000 2.377 136 Q HA 0.107 4.447 4.340 -0.001 0.000 0.279 136 Q C 0.834 176.859 176.000 0.042 0.000 1.049 136 Q CA -0.520 55.319 55.803 0.061 0.000 0.825 136 Q CB 1.921 30.738 28.738 0.132 0.000 1.401 136 Q HN 0.541 nan 8.270 nan 0.000 0.404 137 Q N -0.340 119.422 119.800 -0.063 0.000 2.436 137 Q HA 0.215 4.554 4.340 -0.001 0.000 0.209 137 Q C 0.258 176.295 176.000 0.061 0.000 0.965 137 Q CA 1.151 56.921 55.803 -0.054 0.000 0.910 137 Q CB 0.364 28.985 28.738 -0.195 0.000 0.980 137 Q HN 0.600 nan 8.270 nan 0.000 0.491 138 G N -0.374 108.532 108.800 0.177 0.000 2.523 138 G HA2 0.268 4.228 3.960 -0.001 0.000 0.291 138 G HA3 0.268 4.228 3.960 -0.001 0.000 0.291 138 G C -0.600 174.438 174.900 0.231 0.000 1.450 138 G CA -0.475 44.758 45.100 0.221 0.000 0.790 138 G HN 0.053 nan 8.290 nan 0.000 0.496 139 L N 0.200 121.510 121.223 0.145 0.000 2.079 139 L HA 0.038 4.378 4.340 -0.001 0.000 0.210 139 L C 2.379 179.285 176.870 0.060 0.000 1.081 139 L CA 2.544 57.443 54.840 0.099 0.000 0.752 139 L CB -0.495 41.603 42.059 0.065 0.000 0.896 139 L HN 0.761 nan 8.230 nan 0.000 0.433 140 E N -1.628 118.580 120.200 0.012 0.000 2.333 140 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 140 E C 1.182 177.621 176.600 -0.269 0.000 1.007 140 E CA 1.071 57.377 56.400 -0.156 0.000 0.845 140 E CB -0.141 29.402 29.700 -0.262 0.000 0.766 140 E HN 0.633 nan 8.360 nan 0.000 0.507 141 Y N -0.199 120.114 120.300 0.023 0.000 2.470 141 Y HA 0.209 4.758 4.550 -0.001 0.000 0.284 141 Y C 0.575 176.488 175.900 0.022 0.000 1.188 141 Y CA -0.051 58.062 58.100 0.021 0.000 1.269 141 Y CB 0.387 38.863 38.460 0.027 0.000 1.094 141 Y HN -0.111 nan 8.280 nan 0.000 0.518 142 I N 1.575 122.213 120.570 0.113 0.000 2.307 142 I HA 0.138 4.308 4.170 -0.001 0.000 0.289 142 I C 0.443 176.579 176.117 0.032 0.000 1.021 142 I CA -0.665 60.685 61.300 0.082 0.000 1.224 142 I CB 0.842 38.896 38.000 0.091 0.000 1.376 142 I HN 0.081 nan 8.210 nan 0.000 0.470 143 T N 2.381 116.944 114.554 0.015 0.000 2.868 143 T HA 0.354 4.703 4.350 -0.001 0.000 0.292 143 T C 1.297 175.990 174.700 -0.013 0.000 1.028 143 T CA -0.224 61.870 62.100 -0.009 0.000 1.059 143 T CB 1.827 70.683 68.868 -0.021 0.000 0.991 143 T HN 0.603 nan 8.240 nan 0.000 0.531 144 A N 0.393 123.200 122.820 -0.021 0.000 1.972 144 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 144 A C 2.289 179.857 177.584 -0.026 0.000 1.169 144 A CA 1.896 53.918 52.037 -0.025 0.000 0.635 144 A CB -1.107 17.876 19.000 -0.029 0.000 0.810 144 A HN 1.053 nan 8.150 nan 0.000 0.446 145 E N -0.501 119.680 120.200 -0.032 0.000 2.051 145 E HA -0.287 4.063 4.350 -0.001 0.000 0.192 145 E C 2.228 178.794 176.600 -0.057 0.000 0.991 145 E CA 1.477 57.852 56.400 -0.042 0.000 0.799 145 E CB -0.211 29.457 29.700 -0.052 0.000 0.748 145 E HN 0.770 nan 8.360 nan 0.000 0.449 146 Q N 0.177 119.935 119.800 -0.070 0.000 2.084 146 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 146 Q C 2.370 178.371 176.000 0.003 0.000 0.978 146 Q CA 1.373 57.118 55.803 -0.097 0.000 0.844 146 Q CB -0.142 28.538 28.738 -0.096 0.000 0.898 146 Q HN 0.356 nan 8.270 nan 0.000 0.426 147 L N 1.248 122.491 121.223 0.034 0.000 2.012 147 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 147 L C 1.869 178.800 176.870 0.102 0.000 1.073 147 L CA 2.062 56.960 54.840 0.097 0.000 0.748 147 L CB -0.386 41.692 42.059 0.032 0.000 0.891 147 L HN 0.249 nan 8.230 nan 0.000 0.431 148 E N -0.713 119.495 120.200 0.014 0.000 2.106 148 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 148 E C 2.151 178.755 176.600 0.006 0.000 0.984 148 E CA 1.146 57.543 56.400 -0.006 0.000 0.806 148 E CB -0.149 29.549 29.700 -0.003 0.000 0.750 148 E HN 0.468 nan 8.360 nan 0.000 0.458 149 K N 0.610 121.016 120.400 0.009 0.000 2.026 149 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 149 K C 2.118 178.741 176.600 0.038 0.000 1.048 149 K CA 1.725 58.020 56.287 0.013 0.000 0.929 149 K CB -0.023 32.460 32.500 -0.028 0.000 0.713 149 K HN 0.002 nan 8.250 nan 0.000 0.439 150 T N 0.528 115.129 114.554 0.078 0.000 2.708 150 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 150 T C 1.531 176.175 174.700 -0.094 0.000 1.037 150 T CA 1.524 63.668 62.100 0.073 0.000 1.146 150 T CB -0.319 68.630 68.868 0.135 0.000 0.865 150 T HN 0.148 nan 8.240 nan 0.000 0.435 151 F N 1.079 120.866 119.950 -0.272 0.000 2.146 151 F HA 0.095 4.621 4.527 -0.001 0.000 0.298 151 F C 2.621 177.936 175.800 -0.809 0.000 1.096 151 F CA 0.816 58.478 58.000 -0.564 0.000 1.275 151 F CB -0.290 38.285 39.000 -0.709 0.000 1.008 151 F HN -0.051 nan 8.300 nan 0.000 0.480 152 R N -0.031 120.218 120.500 -0.417 0.000 2.091 152 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 152 R C 2.143 178.447 176.300 0.007 0.000 1.136 152 R CA 1.785 57.783 56.100 -0.171 0.000 0.959 152 R CB -0.521 29.820 30.300 0.068 0.000 0.856 152 R HN 0.294 nan 8.270 nan 0.000 0.437 153 I N 0.832 121.397 120.570 -0.010 0.000 2.494 153 I HA -0.086 4.084 4.170 -0.001 0.000 0.250 153 I C 1.107 177.227 176.117 0.005 0.000 1.112 153 I CA 1.300 62.632 61.300 0.052 0.000 1.438 153 I CB -0.138 37.903 38.000 0.070 0.000 1.111 153 I HN 0.106 nan 8.210 nan 0.000 0.431 154 N N 0.079 118.696 118.700 -0.138 0.000 2.270 154 N HA -0.056 4.683 4.740 -0.001 0.000 0.181 154 N C 1.616 176.811 175.510 -0.525 0.000 1.016 154 N CA 1.604 54.481 53.050 -0.288 0.000 0.870 154 N CB 0.133 38.399 38.487 -0.369 0.000 0.979 154 N HN 0.470 nan 8.380 nan 0.000 0.431 155 I N -1.680 118.660 120.570 -0.383 0.000 4.228 155 I HA 0.169 4.339 4.170 -0.001 0.000 0.298 155 I C 0.874 177.065 176.117 0.124 0.000 1.206 155 I CA 0.264 61.387 61.300 -0.295 0.000 1.322 155 I CB -0.004 37.854 38.000 -0.237 0.000 1.411 155 I HN -0.260 nan 8.210 nan 0.000 0.454 156 F N 1.655 121.585 119.950 -0.033 0.000 2.161 156 F HA -0.153 4.374 4.527 -0.001 0.000 0.300 156 F C 2.983 178.767 175.800 -0.027 0.000 1.089 156 F CA 1.315 59.268 58.000 -0.079 0.000 1.282 156 F CB -1.934 37.060 39.000 -0.011 0.000 1.010 156 F HN 0.326 nan 8.300 nan 0.000 0.485 157 S N -0.450 115.435 115.700 0.309 0.000 2.382 157 S HA -0.244 4.225 4.470 -0.001 0.000 0.228 157 S C 2.009 176.790 174.600 0.302 0.000 1.027 157 S CA 1.056 59.448 58.200 0.320 0.000 0.991 157 S CB -1.181 62.193 63.200 0.291 0.000 0.823 157 S HN 0.291 nan 8.310 nan 0.000 0.469 158 Y N 0.988 121.292 120.300 0.006 0.000 2.181 158 Y HA 0.088 4.638 4.550 -0.001 0.000 0.288 158 Y C 2.103 177.895 175.900 -0.181 0.000 1.146 158 Y CA 0.242 58.281 58.100 -0.102 0.000 1.164 158 Y CB -1.132 37.164 38.460 -0.272 0.000 0.982 158 Y HN 0.272 nan 8.280 nan 0.000 0.515 159 F N -0.628 119.187 119.950 -0.226 0.000 2.075 159 F HA -0.264 4.263 4.527 -0.001 0.000 0.297 159 F C 2.624 178.391 175.800 -0.055 0.000 1.113 159 F CA 1.827 59.695 58.000 -0.220 0.000 1.218 159 F CB -0.480 38.291 39.000 -0.382 0.000 0.984 159 F HN 0.159 nan 8.300 nan 0.000 0.472 160 H N -0.854 118.378 119.070 0.271 0.000 2.326 160 H HA -0.080 4.476 4.556 -0.001 0.000 0.301 160 H C 2.534 177.939 175.328 0.128 0.000 1.081 160 H CA 1.667 57.819 56.048 0.173 0.000 1.334 160 H CB -0.915 28.931 29.762 0.139 0.000 1.385 160 H HN 0.117 nan 8.280 nan 0.000 0.504 161 V N 0.872 120.924 119.914 0.230 0.000 2.295 161 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 161 V C 2.454 178.618 176.094 0.116 0.000 1.049 161 V CA 2.238 64.615 62.300 0.128 0.000 1.024 161 V CB -0.838 31.027 31.823 0.069 0.000 0.648 161 V HN 0.455 nan 8.190 nan 0.000 0.447 162 T N -0.429 114.206 114.554 0.134 0.000 2.746 162 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 162 T C 1.939 176.718 174.700 0.131 0.000 1.039 162 T CA 1.778 63.958 62.100 0.133 0.000 1.142 162 T CB -0.219 68.778 68.868 0.215 0.000 0.866 162 T HN 0.471 nan 8.240 nan 0.000 0.444 163 K N 1.213 121.711 120.400 0.164 0.000 2.044 163 K HA -0.103 4.217 4.320 -0.001 0.000 0.210 163 K C 2.437 179.112 176.600 0.124 0.000 1.049 163 K CA 1.441 57.820 56.287 0.153 0.000 0.927 163 K CB -0.333 32.289 32.500 0.204 0.000 0.713 163 K HN 0.293 nan 8.250 nan 0.000 0.443 164 A N 0.654 123.554 122.820 0.134 0.000 1.969 164 A HA 0.001 4.321 4.320 -0.001 0.000 0.218 164 A C 2.232 179.915 177.584 0.166 0.000 1.169 164 A CA 1.528 53.641 52.037 0.127 0.000 0.635 164 A CB -0.571 18.497 19.000 0.113 0.000 0.810 164 A HN 0.488 nan 8.150 nan 0.000 0.445 165 A N -0.121 122.786 122.820 0.146 0.000 2.015 165 A HA 0.040 4.360 4.320 -0.001 0.000 0.219 165 A C 2.018 179.688 177.584 0.143 0.000 1.163 165 A CA 1.138 53.276 52.037 0.168 0.000 0.646 165 A CB -0.542 18.516 19.000 0.097 0.000 0.806 165 A HN 0.476 nan 8.150 nan 0.000 0.448 166 L N -0.168 121.104 121.223 0.081 0.000 2.127 166 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 166 L C 2.568 179.426 176.870 -0.020 0.000 1.089 166 L CA 1.417 56.276 54.840 0.031 0.000 0.757 166 L CB -0.528 41.546 42.059 0.024 0.000 0.899 166 L HN 0.324 nan 8.230 nan 0.000 0.434 167 S N -1.568 114.076 115.700 -0.093 0.000 2.442 167 S HA -0.129 4.341 4.470 -0.001 0.000 0.236 167 S C 1.512 175.889 174.600 -0.372 0.000 1.007 167 S CA 0.841 58.870 58.200 -0.284 0.000 0.965 167 S CB -0.262 62.619 63.200 -0.532 0.000 0.773 167 S HN 0.516 nan 8.310 nan 0.000 0.504 168 H N -0.577 118.498 119.070 0.009 0.000 2.874 168 H HA 0.359 4.915 4.556 -0.001 0.000 0.264 168 H C 0.150 175.480 175.328 0.004 0.000 1.007 168 H CA -0.071 55.980 56.048 0.006 0.000 1.207 168 H CB 0.352 30.119 29.762 0.007 0.000 1.487 168 H HN 0.281 nan 8.280 nan 0.000 0.505 169 L N 2.104 123.383 121.223 0.093 0.000 2.312 169 L HA 0.281 4.620 4.340 -0.001 0.000 0.281 169 L C -0.176 176.707 176.870 0.022 0.000 1.070 169 L CA -0.241 54.630 54.840 0.052 0.000 0.805 169 L CB 1.148 43.229 42.059 0.037 0.000 1.174 169 L HN -0.033 nan 8.230 nan 0.000 0.434 170 K N 0.848 121.258 120.400 0.016 0.000 2.213 170 K HA 0.349 4.669 4.320 -0.001 0.000 0.254 170 K C -0.998 175.602 176.600 -0.000 0.000 1.062 170 K CA -0.969 55.321 56.287 0.005 0.000 0.884 170 K CB 0.469 32.973 32.500 0.008 0.000 1.437 170 K HN 0.367 nan 8.250 nan 0.000 0.464 171 Q N 0.376 120.175 119.800 -0.003 0.000 2.283 171 Q HA 0.183 4.522 4.340 -0.001 0.000 0.301 171 Q C 0.424 176.420 176.000 -0.006 0.000 1.063 171 Q CA 1.734 57.534 55.803 -0.006 0.000 0.952 171 Q CB -0.171 28.564 28.738 -0.004 0.000 1.166 171 Q HN 0.754 nan 8.270 nan 0.000 0.381 172 G N 3.348 112.142 108.800 -0.011 0.000 2.217 172 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.246 172 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.246 172 G C -0.299 174.590 174.900 -0.018 0.000 0.990 172 G CA 0.115 45.206 45.100 -0.015 0.000 0.627 172 G HN 0.695 nan 8.290 nan 0.000 0.522 173 D N -0.224 120.168 120.400 -0.013 0.000 2.383 173 D HA 0.644 5.283 4.640 -0.001 0.000 0.248 173 D C 0.415 176.704 176.300 -0.018 0.000 1.170 173 D CA 0.127 54.121 54.000 -0.010 0.000 0.977 173 D CB 1.879 42.682 40.800 0.004 0.000 1.120 173 D HN 0.320 nan 8.370 nan 0.000 0.481 174 V N 0.680 120.588 119.914 -0.011 0.000 2.971 174 V HA 0.450 4.569 4.120 -0.001 0.000 0.309 174 V C -0.332 175.764 176.094 0.004 0.000 1.130 174 V CA -0.761 61.530 62.300 -0.014 0.000 0.964 174 V CB 2.138 33.948 31.823 -0.022 0.000 1.029 174 V HN 0.338 nan 8.190 nan 0.000 0.427 175 I N 4.206 124.772 120.570 -0.007 0.000 2.465 175 I HA 0.590 4.760 4.170 -0.001 0.000 0.291 175 I C -0.962 175.164 176.117 0.014 0.000 1.014 175 I CA -0.420 60.882 61.300 0.003 0.000 1.093 175 I CB 2.025 40.009 38.000 -0.027 0.000 1.267 175 I HN 0.408 nan 8.210 nan 0.000 0.431 176 I N 5.673 126.274 120.570 0.052 0.000 2.498 176 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 176 I C -0.845 175.317 176.117 0.074 0.000 1.032 176 I CA -0.688 60.653 61.300 0.068 0.000 1.073 176 I CB 1.791 39.879 38.000 0.147 0.000 1.251 176 I HN 0.487 nan 8.210 nan 0.000 0.426 177 N N 3.734 122.485 118.700 0.086 0.000 2.372 177 N HA 0.342 5.082 4.740 -0.001 0.000 0.291 177 N C -0.819 174.818 175.510 0.211 0.000 1.024 177 N CA -0.524 52.622 53.050 0.159 0.000 0.873 177 N CB 2.175 40.845 38.487 0.306 0.000 1.206 177 N HN 0.441 nan 8.380 nan 0.000 0.486 178 T N 1.418 116.143 114.554 0.286 0.000 2.727 178 T HA 0.442 4.792 4.350 -0.001 0.000 0.295 178 T C 0.768 175.622 174.700 0.255 0.000 0.915 178 T CA -0.363 61.906 62.100 0.281 0.000 1.066 178 T CB 0.760 69.811 68.868 0.306 0.000 0.891 178 T HN 0.562 nan 8.240 nan 0.000 0.516 179 A N 3.336 126.249 122.820 0.155 0.000 3.623 179 A HA 0.925 5.245 4.320 -0.001 0.000 0.157 179 A C 0.522 178.164 177.584 0.097 0.000 1.850 179 A CA -0.469 51.627 52.037 0.099 0.000 1.186 179 A CB 0.440 19.512 19.000 0.120 0.000 1.824 179 A HN 0.761 nan 8.150 nan 0.000 0.710 180 S N -2.736 113.040 115.700 0.126 0.000 2.586 180 S HA 0.271 4.741 4.470 -0.001 0.000 0.277 180 S C 0.382 175.131 174.600 0.249 0.000 1.131 180 S CA 0.026 58.326 58.200 0.167 0.000 0.848 180 S CB 0.463 63.763 63.200 0.166 0.000 1.091 180 S HN 1.072 nan 8.310 nan 0.000 0.453 181 I N 3.447 124.156 120.570 0.231 0.000 2.423 181 I HA -0.121 4.048 4.170 -0.001 0.000 0.254 181 I C 2.024 178.315 176.117 0.290 0.000 1.151 181 I CA 2.362 63.819 61.300 0.262 0.000 1.421 181 I CB -0.094 38.007 38.000 0.167 0.000 1.079 181 I HN 0.680 nan 8.210 nan 0.000 0.431 182 V N -0.689 119.370 119.914 0.241 0.000 2.594 182 V HA -0.138 3.981 4.120 -0.001 0.000 0.253 182 V C 2.515 178.696 176.094 0.144 0.000 1.069 182 V CA 1.483 63.903 62.300 0.200 0.000 1.082 182 V CB -1.562 30.405 31.823 0.240 0.000 0.680 182 V HN 0.393 nan 8.190 nan 0.000 0.469 183 A N -0.761 122.141 122.820 0.136 0.000 2.015 183 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 183 A C 1.957 179.478 177.584 -0.105 0.000 1.163 183 A CA 1.858 53.883 52.037 -0.021 0.000 0.646 183 A CB -0.669 18.275 19.000 -0.093 0.000 0.806 183 A HN 0.699 nan 8.150 nan 0.000 0.448 184 Y N -0.450 119.895 120.300 0.076 0.000 2.441 184 Y HA 0.067 4.616 4.550 -0.001 0.000 0.288 184 Y C 2.290 178.217 175.900 0.044 0.000 1.118 184 Y CA 1.055 59.195 58.100 0.067 0.000 1.215 184 Y CB 0.234 38.748 38.460 0.090 0.000 1.118 184 Y HN 0.574 nan 8.280 nan 0.000 0.547 185 E N -0.231 120.092 120.200 0.206 0.000 2.498 185 E HA 0.386 4.736 4.350 -0.001 0.000 0.203 185 E C 0.840 177.497 176.600 0.095 0.000 1.013 185 E CA 0.337 56.812 56.400 0.123 0.000 0.927 185 E CB 0.591 30.352 29.700 0.102 0.000 1.012 185 E HN 0.173 nan 8.360 nan 0.000 0.482 186 G N 1.408 110.267 108.800 0.100 0.000 2.755 186 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.686 186 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.686 186 G C -1.066 173.899 174.900 0.108 0.000 1.427 186 G CA -0.201 44.952 45.100 0.089 0.000 0.873 186 G HN 0.286 nan 8.290 nan 0.000 0.580 187 N N 0.495 119.266 118.700 0.118 0.000 2.533 187 N HA 0.233 4.973 4.740 -0.001 0.000 0.289 187 N C 1.326 176.908 175.510 0.120 0.000 1.103 187 N CA 0.118 53.246 53.050 0.131 0.000 0.877 187 N CB 1.469 40.065 38.487 0.181 0.000 1.419 187 N HN 0.848 nan 8.380 nan 0.000 0.517 188 E N 0.778 121.037 120.200 0.099 0.000 2.209 188 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 188 E C 0.626 177.287 176.600 0.101 0.000 0.993 188 E CA 1.697 58.150 56.400 0.090 0.000 0.819 188 E CB -0.113 29.630 29.700 0.071 0.000 0.745 188 E HN 0.583 nan 8.360 nan 0.000 0.477 189 T N -1.618 113.007 114.554 0.118 0.000 3.069 189 T HA 0.281 4.630 4.350 -0.001 0.000 0.252 189 T C 0.869 175.651 174.700 0.136 0.000 1.053 189 T CA -0.355 61.820 62.100 0.125 0.000 0.964 189 T CB 0.122 69.073 68.868 0.138 0.000 1.005 189 T HN 0.095 nan 8.240 nan 0.000 0.532 190 L N 1.283 122.596 121.223 0.151 0.000 2.913 190 L HA 0.507 4.847 4.340 -0.001 0.000 0.283 190 L C 0.904 177.887 176.870 0.188 0.000 1.336 190 L CA -0.289 54.650 54.840 0.165 0.000 0.815 190 L CB 0.335 42.501 42.059 0.178 0.000 1.188 190 L HN 0.151 nan 8.230 nan 0.000 0.551 191 I N 0.196 120.857 120.570 0.151 0.000 2.179 191 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 191 I C 2.229 178.430 176.117 0.140 0.000 1.088 191 I CA 1.554 62.934 61.300 0.133 0.000 1.357 191 I CB -0.045 38.025 38.000 0.117 0.000 1.051 191 I HN 0.550 nan 8.210 nan 0.000 0.409 192 D N 0.592 121.089 120.400 0.162 0.000 2.097 192 D HA -0.304 4.335 4.640 -0.001 0.000 0.197 192 D C 2.190 178.530 176.300 0.067 0.000 0.984 192 D CA 1.474 55.585 54.000 0.185 0.000 0.826 192 D CB -1.113 39.820 40.800 0.222 0.000 0.973 192 D HN 0.458 nan 8.370 nan 0.000 0.460 193 Y N 2.292 122.570 120.300 -0.036 0.000 2.128 193 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 193 Y C 2.656 178.483 175.900 -0.122 0.000 1.154 193 Y CA 3.007 61.039 58.100 -0.112 0.000 1.149 193 Y CB -0.511 37.910 38.460 -0.065 0.000 0.976 193 Y HN 0.121 nan 8.280 nan 0.000 0.505 194 S N 0.311 116.025 115.700 0.023 0.000 2.382 194 S HA -0.220 4.250 4.470 -0.001 0.000 0.228 194 S C 2.215 176.729 174.600 -0.143 0.000 1.027 194 S CA 1.067 59.232 58.200 -0.058 0.000 0.991 194 S CB -1.162 62.088 63.200 0.084 0.000 0.823 194 S HN 0.560 nan 8.310 nan 0.000 0.469 195 A N 2.234 124.997 122.820 -0.095 0.000 1.930 195 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 195 A C 2.591 180.013 177.584 -0.269 0.000 1.175 195 A CA 2.193 54.196 52.037 -0.057 0.000 0.627 195 A CB -1.742 17.361 19.000 0.171 0.000 0.815 195 A HN 0.819 nan 8.150 nan 0.000 0.443 196 T N -2.287 111.881 114.554 -0.643 0.000 2.788 196 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 196 T C 1.799 176.185 174.700 -0.523 0.000 1.044 196 T CA 1.454 63.046 62.100 -0.846 0.000 1.139 196 T CB -0.206 68.061 68.868 -1.001 0.000 0.867 196 T HN 0.291 nan 8.240 nan 0.000 0.454 197 K N 1.262 121.368 120.400 -0.491 0.000 2.103 197 K HA 0.145 4.464 4.320 -0.001 0.000 0.204 197 K C 2.661 179.145 176.600 -0.193 0.000 1.052 197 K CA 1.241 57.315 56.287 -0.354 0.000 0.945 197 K CB -1.129 31.144 32.500 -0.378 0.000 0.722 197 K HN 0.554 nan 8.250 nan 0.000 0.443 198 G N 1.282 109.980 108.800 -0.170 0.000 2.408 198 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 198 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 198 G C 1.709 176.574 174.900 -0.057 0.000 1.150 198 G CA 1.066 46.096 45.100 -0.116 0.000 0.776 198 G HN 0.352 nan 8.290 nan 0.000 0.542 199 A N 0.857 123.645 122.820 -0.053 0.000 1.908 199 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 199 A C 2.382 180.007 177.584 0.069 0.000 1.181 199 A CA 1.325 53.385 52.037 0.039 0.000 0.627 199 A CB -0.373 18.655 19.000 0.046 0.000 0.818 199 A HN 0.378 nan 8.150 nan 0.000 0.445 200 I N -0.520 120.029 120.570 -0.036 0.000 2.286 200 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 200 I C 2.326 178.537 176.117 0.157 0.000 1.115 200 I CA 1.029 62.361 61.300 0.053 0.000 1.392 200 I CB -0.249 37.705 38.000 -0.077 0.000 1.065 200 I HN 0.162 nan 8.210 nan 0.000 0.418 201 V N 0.929 120.882 119.914 0.067 0.000 2.295 201 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 201 V C 2.686 178.822 176.094 0.069 0.000 1.049 201 V CA 2.068 64.404 62.300 0.061 0.000 1.024 201 V CB -0.991 30.808 31.823 -0.040 0.000 0.648 201 V HN 0.500 nan 8.190 nan 0.000 0.447 202 A N -0.562 122.303 122.820 0.075 0.000 1.930 202 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 202 A C 2.101 179.763 177.584 0.130 0.000 1.175 202 A CA 1.841 53.931 52.037 0.088 0.000 0.627 202 A CB -0.691 18.366 19.000 0.095 0.000 0.815 202 A HN 0.529 nan 8.150 nan 0.000 0.443 203 F N 1.606 121.566 119.950 0.017 0.000 2.095 203 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 203 F C 2.409 178.177 175.800 -0.054 0.000 1.104 203 F CA 2.353 60.330 58.000 -0.039 0.000 1.232 203 F CB -0.844 38.103 39.000 -0.089 0.000 0.987 203 F HN 0.207 nan 8.300 nan 0.000 0.475 204 T N 0.930 115.446 114.554 -0.063 0.000 2.684 204 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 204 T C 2.038 176.646 174.700 -0.153 0.000 1.036 204 T CA 1.895 63.899 62.100 -0.160 0.000 1.148 204 T CB -0.299 68.571 68.868 0.003 0.000 0.863 204 T HN 0.271 nan 8.240 nan 0.000 0.436 205 R N 0.885 121.345 120.500 -0.067 0.000 2.073 205 R HA -0.016 4.324 4.340 -0.001 0.000 0.234 205 R C 2.977 179.229 176.300 -0.080 0.000 1.134 205 R CA 1.572 57.641 56.100 -0.052 0.000 0.952 205 R CB -0.414 29.881 30.300 -0.007 0.000 0.850 205 R HN 0.234 nan 8.270 nan 0.000 0.433 206 S N 1.076 116.727 115.700 -0.083 0.000 2.368 206 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 206 S C 1.816 176.330 174.600 -0.143 0.000 1.029 206 S CA 0.887 59.041 58.200 -0.077 0.000 0.988 206 S CB -0.190 62.997 63.200 -0.022 0.000 0.838 206 S HN 0.140 nan 8.310 nan 0.000 0.462 207 L N 2.208 123.262 121.223 -0.282 0.000 2.093 207 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 207 L C 2.459 179.200 176.870 -0.214 0.000 1.085 207 L CA 1.780 56.423 54.840 -0.327 0.000 0.755 207 L CB -0.848 40.827 42.059 -0.639 0.000 0.904 207 L HN 0.418 nan 8.230 nan 0.000 0.435 208 S N -1.474 114.114 115.700 -0.187 0.000 2.370 208 S HA -0.245 4.224 4.470 -0.001 0.000 0.226 208 S C 1.860 176.401 174.600 -0.098 0.000 1.033 208 S CA 1.172 59.294 58.200 -0.129 0.000 1.011 208 S CB -0.605 62.531 63.200 -0.106 0.000 0.852 208 S HN 0.554 nan 8.310 nan 0.000 0.457 209 Q N 1.051 120.799 119.800 -0.087 0.000 2.172 209 Q HA 0.042 4.381 4.340 -0.001 0.000 0.200 209 Q C 2.510 178.476 176.000 -0.056 0.000 0.964 209 Q CA 1.379 57.145 55.803 -0.062 0.000 0.855 209 Q CB -0.957 27.753 28.738 -0.047 0.000 0.918 209 Q HN 0.683 nan 8.270 nan 0.000 0.444 210 S N 0.271 115.931 115.700 -0.066 0.000 2.383 210 S HA -0.025 4.444 4.470 -0.001 0.000 0.227 210 S C 1.739 176.308 174.600 -0.051 0.000 1.026 210 S CA 0.658 58.826 58.200 -0.053 0.000 0.981 210 S CB 0.056 63.220 63.200 -0.061 0.000 0.818 210 S HN 0.336 nan 8.310 nan 0.000 0.472 211 L N 0.840 122.023 121.223 -0.067 0.000 2.607 211 L HA 0.266 4.606 4.340 -0.001 0.000 0.228 211 L C 2.151 178.992 176.870 -0.048 0.000 1.123 211 L CA 0.058 54.864 54.840 -0.057 0.000 0.890 211 L CB -0.042 41.974 42.059 -0.071 0.000 1.103 211 L HN 0.218 nan 8.230 nan 0.000 0.468 212 V N 0.477 120.360 119.914 -0.051 0.000 2.332 212 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 212 V C 2.228 178.303 176.094 -0.031 0.000 1.055 212 V CA 2.015 64.288 62.300 -0.046 0.000 1.038 212 V CB -0.081 31.710 31.823 -0.052 0.000 0.651 212 V HN 0.576 nan 8.190 nan 0.000 0.450 213 Q N -0.902 118.883 119.800 -0.025 0.000 2.436 213 Q HA -0.112 4.228 4.340 -0.001 0.000 0.209 213 Q C 1.902 177.894 176.000 -0.014 0.000 0.965 213 Q CA 0.806 56.599 55.803 -0.016 0.000 0.910 213 Q CB -0.034 28.696 28.738 -0.013 0.000 0.980 213 Q HN 0.603 nan 8.270 nan 0.000 0.491 214 K N -0.424 119.965 120.400 -0.019 0.000 2.444 214 K HA 0.062 4.381 4.320 -0.001 0.000 0.193 214 K C 0.781 177.372 176.600 -0.015 0.000 1.024 214 K CA 0.464 56.742 56.287 -0.016 0.000 1.077 214 K CB 0.507 32.996 32.500 -0.019 0.000 0.833 214 K HN 0.287 nan 8.250 nan 0.000 0.517 215 G N 2.102 110.891 108.800 -0.018 0.000 2.176 215 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 215 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 215 G C -0.045 174.842 174.900 -0.022 0.000 1.024 215 G CA -0.103 44.987 45.100 -0.016 0.000 0.755 215 G HN 0.250 nan 8.290 nan 0.000 0.507 216 I N 0.485 121.037 120.570 -0.030 0.000 2.339 216 I HA 0.426 4.596 4.170 -0.001 0.000 0.290 216 I C 0.787 176.874 176.117 -0.050 0.000 0.994 216 I CA -0.843 60.436 61.300 -0.035 0.000 1.191 216 I CB 1.213 39.193 38.000 -0.033 0.000 1.343 216 I HN 0.015 nan 8.210 nan 0.000 0.458 217 R N 4.967 125.436 120.500 -0.051 0.000 2.457 217 R HA 0.728 5.067 4.340 -0.001 0.000 0.284 217 R C -1.132 175.127 176.300 -0.068 0.000 1.024 217 R CA -0.759 55.302 56.100 -0.064 0.000 1.025 217 R CB 2.004 32.264 30.300 -0.067 0.000 1.063 217 R HN 0.339 nan 8.270 nan 0.000 0.493 218 V N 3.089 122.954 119.914 -0.081 0.000 2.524 218 V HA 0.395 4.515 4.120 -0.001 0.000 0.297 218 V C -0.544 175.504 176.094 -0.076 0.000 1.035 218 V CA -0.922 61.325 62.300 -0.090 0.000 0.867 218 V CB 1.531 33.267 31.823 -0.145 0.000 1.004 218 V HN 0.815 nan 8.190 nan 0.000 0.426 219 N N 1.978 120.647 118.700 -0.052 0.000 2.902 219 N HA 0.775 5.515 4.740 -0.001 0.000 0.268 219 N C -0.378 175.116 175.510 -0.027 0.000 1.450 219 N CA -0.379 52.647 53.050 -0.040 0.000 0.819 219 N CB 2.947 41.410 38.487 -0.041 0.000 1.540 219 N HN 0.813 nan 8.380 nan 0.000 0.545 220 G N -0.564 108.214 108.800 -0.037 0.000 2.658 220 G HA2 0.622 4.582 3.960 -0.001 0.000 0.292 220 G HA3 0.622 4.582 3.960 -0.001 0.000 0.292 220 G C -1.452 173.363 174.900 -0.142 0.000 1.320 220 G CA -0.331 44.743 45.100 -0.045 0.000 0.933 220 G HN 0.249 nan 8.290 nan 0.000 0.476 221 V N 0.109 119.916 119.914 -0.179 0.000 2.540 221 V HA 0.701 4.820 4.120 -0.001 0.000 0.302 221 V C 0.097 176.116 176.094 -0.126 0.000 1.035 221 V CA -0.712 61.434 62.300 -0.257 0.000 0.873 221 V CB 1.643 33.145 31.823 -0.535 0.000 0.992 221 V HN 1.179 nan 8.190 nan 0.000 0.428 222 A N 6.968 129.666 122.820 -0.204 0.000 2.511 222 A HA 0.812 5.131 4.320 -0.001 0.000 0.340 222 A C -2.704 174.864 177.584 -0.026 0.000 1.396 222 A CA -1.564 50.399 52.037 -0.123 0.000 0.887 222 A CB 0.325 19.119 19.000 -0.342 0.000 1.145 222 A HN 0.588 nan 8.150 nan 0.000 0.497 223 P HA 0.380 nan 4.420 nan 0.000 0.274 223 P C 0.803 178.171 177.300 0.114 0.000 1.237 223 P CA 0.102 63.260 63.100 0.096 0.000 0.793 223 P CB 1.219 33.005 31.700 0.143 0.000 0.977 224 G N 1.100 109.955 108.800 0.091 0.000 2.773 224 G HA2 0.432 4.391 3.960 -0.001 0.000 0.186 224 G HA3 0.432 4.391 3.960 -0.001 0.000 0.186 224 G C -2.371 172.585 174.900 0.093 0.000 1.411 224 G CA -1.076 44.069 45.100 0.076 0.000 1.054 224 G HN 0.370 nan 8.290 nan 0.000 0.579 225 P HA 0.321 nan 4.420 nan 0.000 0.279 225 P C -0.885 176.470 177.300 0.092 0.000 1.318 225 P CA -0.024 63.030 63.100 -0.077 0.000 0.819 225 P CB 0.886 32.121 31.700 -0.775 0.000 0.927 226 I N 3.159 123.988 120.570 0.433 0.000 2.441 226 I HA 0.240 4.410 4.170 -0.001 0.000 0.295 226 I C 0.381 176.849 176.117 0.585 0.000 0.994 226 I CA -1.605 59.931 61.300 0.393 0.000 1.144 226 I CB 1.427 39.561 38.000 0.224 0.000 1.314 226 I HN 0.476 nan 8.210 nan 0.000 0.445 227 W N 7.957 129.441 121.300 0.306 0.000 2.585 227 W HA 0.269 4.928 4.660 -0.000 0.000 0.337 227 W C -0.528 176.034 176.519 0.071 0.000 1.226 227 W CA 0.042 57.505 57.345 0.195 0.000 1.463 227 W CB 0.638 30.202 29.460 0.173 0.000 1.458 227 W HN 0.749 nan 8.180 nan 0.000 0.458 228 T N 2.446 116.798 114.554 -0.336 0.000 2.838 228 T HA 0.404 4.754 4.350 -0.001 0.000 0.292 228 T C -2.291 172.107 174.700 -0.502 0.000 1.113 228 T CA -1.559 60.337 62.100 -0.339 0.000 1.008 228 T CB 2.164 70.943 68.868 -0.148 0.000 1.259 228 T HN 0.014 nan 8.240 nan 0.000 0.520 229 P HA 0.040 nan 4.420 nan 0.000 0.225 229 P C 1.548 178.648 177.300 -0.333 0.000 1.148 229 P CA 0.157 63.047 63.100 -0.350 0.000 0.779 229 P CB -0.033 31.521 31.700 -0.242 0.000 0.780 230 L N -1.037 120.009 121.223 -0.296 0.000 2.131 230 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 230 L C 1.869 178.526 176.870 -0.355 0.000 1.092 230 L CA 1.776 56.440 54.840 -0.293 0.000 0.759 230 L CB -0.844 41.081 42.059 -0.224 0.000 0.903 230 L HN -0.134 nan 8.230 nan 0.000 0.435 231 I N 0.772 121.107 120.570 -0.393 0.000 2.141 231 I HA -0.084 4.086 4.170 -0.001 0.000 0.236 231 I C -0.245 175.728 176.117 -0.240 0.000 1.071 231 I CA 1.299 62.382 61.300 -0.362 0.000 1.345 231 I CB -2.974 34.606 38.000 -0.700 0.000 1.066 231 I HN 0.226 nan 8.210 nan 0.000 0.406 232 P HA -0.066 nan 4.420 nan 0.000 0.225 232 P C 1.457 178.615 177.300 -0.236 0.000 1.148 232 P CA 1.345 64.342 63.100 -0.173 0.000 0.779 232 P CB -0.110 31.455 31.700 -0.226 0.000 0.780 233 S N -1.187 114.330 115.700 -0.304 0.000 2.528 233 S HA 0.031 4.501 4.470 -0.001 0.000 0.219 233 S C 1.839 176.261 174.600 -0.297 0.000 0.985 233 S CA 0.743 58.739 58.200 -0.341 0.000 0.914 233 S CB -0.729 62.298 63.200 -0.289 0.000 0.776 233 S HN 0.298 nan 8.310 nan 0.000 0.526 234 S N -0.311 115.203 115.700 -0.311 0.000 2.731 234 S HA 0.433 4.902 4.470 -0.001 0.000 0.244 234 S C 0.065 174.494 174.600 -0.286 0.000 1.084 234 S CA -0.536 57.422 58.200 -0.404 0.000 0.877 234 S CB -0.429 62.323 63.200 -0.747 0.000 0.798 234 S HN 0.284 nan 8.310 nan 0.000 0.496 235 F N 4.333 124.274 119.950 -0.014 0.000 2.378 235 F HA 0.463 4.989 4.527 -0.001 0.000 0.325 235 F C 0.752 176.616 175.800 0.106 0.000 1.097 235 F CA -1.706 56.308 58.000 0.023 0.000 1.079 235 F CB 0.511 39.504 39.000 -0.012 0.000 1.240 235 F HN 0.219 nan 8.300 nan 0.000 0.519 236 D N 1.275 121.802 120.400 0.211 0.000 2.358 236 D HA 0.008 4.647 4.640 -0.001 0.000 0.244 236 D C 0.959 177.299 176.300 0.068 0.000 1.163 236 D CA -0.253 53.733 54.000 -0.024 0.000 0.945 236 D CB 0.599 41.352 40.800 -0.078 0.000 1.152 236 D HN 0.643 nan 8.370 nan 0.000 0.451 237 E N 1.221 121.429 120.200 0.013 0.000 2.097 237 E HA -0.323 4.026 4.350 -0.001 0.000 0.196 237 E C 1.513 178.150 176.600 0.062 0.000 1.000 237 E CA 1.462 57.907 56.400 0.075 0.000 0.804 237 E CB -0.428 29.304 29.700 0.053 0.000 0.740 237 E HN 0.461 nan 8.360 nan 0.000 0.454 238 K N 1.835 122.252 120.400 0.028 0.000 1.991 238 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 238 K C 2.241 178.855 176.600 0.023 0.000 1.049 238 K CA 2.357 58.655 56.287 0.019 0.000 0.932 238 K CB -0.396 32.105 32.500 0.002 0.000 0.717 238 K HN 0.073 nan 8.250 nan 0.000 0.441 239 K N 0.339 120.750 120.400 0.020 0.000 2.063 239 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 239 K C 1.873 178.483 176.600 0.017 0.000 1.048 239 K CA 1.797 58.070 56.287 -0.024 0.000 0.928 239 K CB -0.699 31.758 32.500 -0.073 0.000 0.713 239 K HN 0.083 nan 8.250 nan 0.000 0.442 240 V N 1.366 121.339 119.914 0.099 0.000 2.332 240 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 240 V C 2.378 178.584 176.094 0.186 0.000 1.055 240 V CA 2.226 64.635 62.300 0.183 0.000 1.038 240 V CB -0.919 31.047 31.823 0.238 0.000 0.651 240 V HN 0.657 nan 8.190 nan 0.000 0.450 241 S N -0.247 115.517 115.700 0.108 0.000 2.442 241 S HA -0.229 4.240 4.470 -0.001 0.000 0.236 241 S C 1.643 176.260 174.600 0.029 0.000 1.007 241 S CA 1.370 59.601 58.200 0.053 0.000 0.965 241 S CB -0.333 62.885 63.200 0.031 0.000 0.773 241 S HN 0.760 nan 8.310 nan 0.000 0.504 242 Q N -0.278 119.549 119.800 0.044 0.000 2.219 242 Q HA 0.356 4.696 4.340 -0.001 0.000 0.209 242 Q C -0.512 175.506 176.000 0.029 0.000 0.854 242 Q CA -0.582 55.227 55.803 0.011 0.000 0.960 242 Q CB 0.191 28.920 28.738 -0.014 0.000 1.116 242 Q HN 0.608 nan 8.270 nan 0.000 0.500 243 F N 1.308 121.216 119.950 -0.070 0.000 2.602 243 F HA 0.166 4.693 4.527 -0.001 0.000 0.385 243 F C 1.394 177.169 175.800 -0.042 0.000 1.063 243 F CA 1.875 59.843 58.000 -0.052 0.000 1.233 243 F CB 0.368 39.410 39.000 0.071 0.000 1.067 243 F HN 0.318 nan 8.300 nan 0.000 0.564 244 G N 2.897 111.282 108.800 -0.692 0.000 2.199 244 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.254 244 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.254 244 G C 1.127 175.868 174.900 -0.264 0.000 0.982 244 G CA 0.742 45.514 45.100 -0.548 0.000 0.632 244 G HN 1.321 nan 8.290 nan 0.000 0.529 245 S N 1.185 116.774 115.700 -0.186 0.000 2.555 245 S HA -0.043 4.426 4.470 -0.001 0.000 0.230 245 S C 1.958 176.495 174.600 -0.105 0.000 0.978 245 S CA 1.278 59.406 58.200 -0.120 0.000 0.934 245 S CB -0.316 62.832 63.200 -0.086 0.000 0.766 245 S HN 0.871 nan 8.310 nan 0.000 0.533 246 N N 2.281 120.907 118.700 -0.123 0.000 2.415 246 N HA -0.017 4.722 4.740 -0.001 0.000 0.176 246 N C 0.823 176.285 175.510 -0.081 0.000 1.042 246 N CA 0.803 53.798 53.050 -0.091 0.000 0.902 246 N CB -0.804 37.629 38.487 -0.090 0.000 0.986 246 N HN 0.542 nan 8.380 nan 0.000 0.447 247 V N -1.489 118.366 119.914 -0.098 0.000 2.953 247 V HA 0.494 4.614 4.120 -0.001 0.000 0.304 247 V C -2.254 173.801 176.094 -0.065 0.000 1.073 247 V CA -1.896 60.358 62.300 -0.078 0.000 1.064 247 V CB 0.204 31.973 31.823 -0.091 0.000 1.047 247 V HN -0.117 nan 8.190 nan 0.000 0.478 251 R N -1.097 119.344 120.500 -0.099 0.000 2.687 251 R HA 0.595 4.935 4.340 -0.001 0.000 0.265 251 R C -3.339 172.880 176.300 -0.135 0.000 1.048 251 R CA -1.509 54.526 56.100 -0.109 0.000 0.884 251 R CB 1.197 31.450 30.300 -0.079 0.000 1.258 251 R HN -0.229 nan 8.270 nan 0.000 0.469 252 P HA 0.200 nan 4.420 nan 0.000 0.276 252 P C -0.250 177.034 177.300 -0.026 0.000 1.252 252 P CA -0.164 62.854 63.100 -0.138 0.000 0.802 252 P CB 1.080 32.761 31.700 -0.032 0.000 1.035 253 G N 1.087 109.893 108.800 0.009 0.000 2.504 253 G HA2 0.333 4.292 3.960 -0.001 0.000 0.288 253 G HA3 0.333 4.292 3.960 -0.001 0.000 0.288 253 G C -0.514 174.422 174.900 0.060 0.000 1.182 253 G CA -0.361 44.737 45.100 -0.003 0.000 0.894 253 G HN 0.417 nan 8.290 nan 0.000 0.521 254 Q N -0.081 119.688 119.800 -0.051 0.000 2.257 254 Q HA 0.254 4.593 4.340 -0.001 0.000 0.262 254 Q C -1.741 174.229 176.000 -0.050 0.000 0.997 254 Q CA -1.921 53.888 55.803 0.010 0.000 0.873 254 Q CB 2.163 30.902 28.738 0.002 0.000 1.312 254 Q HN 0.156 nan 8.270 nan 0.000 0.450 255 P HA -0.187 nan 4.420 nan 0.000 0.217 255 P C 1.113 178.442 177.300 0.047 0.000 1.148 255 P CA 1.491 64.629 63.100 0.064 0.000 0.828 255 P CB -0.131 31.631 31.700 0.103 0.000 0.783 256 Y N -0.016 120.313 120.300 0.048 0.000 2.421 256 Y HA -0.001 4.549 4.550 -0.001 0.000 0.292 256 Y C 1.546 177.479 175.900 0.055 0.000 1.136 256 Y CA 0.802 58.917 58.100 0.024 0.000 1.255 256 Y CB -1.547 36.908 38.460 -0.008 0.000 0.991 256 Y HN 0.011 nan 8.280 nan 0.000 0.552 257 E N 0.320 120.199 120.200 -0.535 0.000 2.427 257 E HA -0.035 4.315 4.350 -0.001 0.000 0.196 257 E C 1.612 178.182 176.600 -0.051 0.000 1.028 257 E CA 0.187 56.378 56.400 -0.348 0.000 0.864 257 E CB 0.079 29.521 29.700 -0.430 0.000 0.813 257 E HN 0.445 nan 8.360 nan 0.000 0.514 258 L N -0.123 121.113 121.223 0.021 0.000 2.298 258 L HA 0.120 4.460 4.340 -0.001 0.000 0.209 258 L C 2.352 179.387 176.870 0.275 0.000 1.084 258 L CA 0.746 55.681 54.840 0.159 0.000 0.816 258 L CB -0.952 41.219 42.059 0.187 0.000 0.967 258 L HN 0.069 nan 8.230 nan 0.000 0.460 259 A N 1.285 124.209 122.820 0.173 0.000 1.908 259 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 259 A C -0.125 177.646 177.584 0.311 0.000 1.181 259 A CA 1.647 53.791 52.037 0.178 0.000 0.627 259 A CB -1.755 17.265 19.000 0.033 0.000 0.818 259 A HN 0.279 nan 8.150 nan 0.000 0.445 260 P HA -0.078 nan 4.420 nan 0.000 0.220 260 P C 1.628 179.109 177.300 0.302 0.000 1.148 260 P CA 1.658 64.953 63.100 0.325 0.000 0.803 260 P CB -0.078 31.800 31.700 0.297 0.000 0.782 261 A N -1.497 121.474 122.820 0.251 0.000 1.898 261 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 261 A C 1.980 179.691 177.584 0.213 0.000 1.181 261 A CA 1.381 53.522 52.037 0.174 0.000 0.620 261 A CB -1.818 17.202 19.000 0.033 0.000 0.819 261 A HN 0.152 nan 8.150 nan 0.000 0.442 262 Y N -0.390 120.049 120.300 0.232 0.000 2.200 262 Y HA -0.159 4.391 4.550 -0.001 0.000 0.290 262 Y C 2.594 178.739 175.900 0.408 0.000 1.137 262 Y CA 1.343 59.628 58.100 0.309 0.000 1.163 262 Y CB -0.444 38.170 38.460 0.257 0.000 0.988 262 Y HN 0.098 nan 8.280 nan 0.000 0.518 263 V N -0.566 119.694 119.914 0.578 0.000 2.287 263 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 263 V C 2.017 178.218 176.094 0.178 0.000 1.053 263 V CA 2.166 64.642 62.300 0.294 0.000 1.027 263 V CB -0.916 31.100 31.823 0.322 0.000 0.646 263 V HN 0.492 nan 8.190 nan 0.000 0.447 264 Y N 0.582 120.954 120.300 0.119 0.000 2.097 264 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 264 Y C 2.197 178.119 175.900 0.036 0.000 1.152 264 Y CA 1.798 59.936 58.100 0.063 0.000 1.136 264 Y CB -0.340 38.156 38.460 0.059 0.000 0.975 264 Y HN 0.152 nan 8.280 nan 0.000 0.498 265 L N -0.346 120.867 121.223 -0.017 0.000 2.141 265 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 265 L C 2.658 179.466 176.870 -0.104 0.000 1.094 265 L CA 0.974 55.734 54.840 -0.133 0.000 0.763 265 L CB -0.809 41.241 42.059 -0.014 0.000 0.908 265 L HN 0.359 nan 8.230 nan 0.000 0.437 266 A N -0.463 122.334 122.820 -0.039 0.000 2.016 266 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 266 A C 1.511 178.999 177.584 -0.159 0.000 1.162 266 A CA 0.875 52.855 52.037 -0.095 0.000 0.662 266 A CB -0.244 18.613 19.000 -0.239 0.000 0.812 266 A HN 0.457 nan 8.150 nan 0.000 0.450 267 S N -0.869 114.731 115.700 -0.166 0.000 2.730 267 S HA 0.357 4.827 4.470 -0.001 0.000 0.284 267 S C 1.018 175.539 174.600 -0.133 0.000 1.153 267 S CA 0.219 58.335 58.200 -0.140 0.000 0.995 267 S CB 1.204 64.342 63.200 -0.104 0.000 1.058 267 S HN 0.664 nan 8.310 nan 0.000 0.552 268 S N -0.378 115.268 115.700 -0.090 0.000 2.547 268 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 268 S C 0.704 175.259 174.600 -0.076 0.000 0.980 268 S CA 0.735 58.891 58.200 -0.072 0.000 0.941 268 S CB -0.712 62.462 63.200 -0.042 0.000 0.763 268 S HN 0.701 nan 8.310 nan 0.000 0.532 269 D N 2.544 122.890 120.400 -0.090 0.000 2.218 269 D HA -0.056 4.583 4.640 -0.001 0.000 0.204 269 D C 1.490 177.685 176.300 -0.175 0.000 0.976 269 D CA 1.520 55.486 54.000 -0.057 0.000 0.853 269 D CB -0.247 40.574 40.800 0.035 0.000 0.939 269 D HN 0.694 nan 8.370 nan 0.000 0.481 270 S N -0.743 114.728 115.700 -0.382 0.000 2.562 270 S HA 0.116 4.585 4.470 -0.001 0.000 0.246 270 S C 1.468 175.968 174.600 -0.166 0.000 1.056 270 S CA -0.011 57.918 58.200 -0.450 0.000 1.042 270 S CB 0.238 62.932 63.200 -0.843 0.000 0.822 270 S HN 0.079 nan 8.310 nan 0.000 0.465 271 S N 0.439 116.098 115.700 -0.069 0.000 2.440 271 S HA -0.178 4.291 4.470 -0.001 0.000 0.240 271 S C 0.994 175.652 174.600 0.097 0.000 1.014 271 S CA 0.731 58.932 58.200 0.002 0.000 0.980 271 S CB -0.780 62.429 63.200 0.015 0.000 0.775 271 S HN 0.658 nan 8.310 nan 0.000 0.499 272 Y N 1.657 121.930 120.300 -0.045 0.000 2.571 272 Y HA 0.525 5.075 4.550 -0.001 0.000 0.275 272 Y C -0.340 175.551 175.900 -0.015 0.000 1.179 272 Y CA -1.274 56.814 58.100 -0.021 0.000 1.242 272 Y CB 0.335 38.794 38.460 -0.000 0.000 1.126 272 Y HN 0.075 nan 8.280 nan 0.000 0.524 273 V N 0.593 120.481 119.914 -0.045 0.000 2.378 273 V HA 0.517 4.636 4.120 -0.001 0.000 0.288 273 V C -0.114 175.923 176.094 -0.095 0.000 1.016 273 V CA -0.489 61.767 62.300 -0.073 0.000 0.840 273 V CB 1.512 33.317 31.823 -0.030 0.000 0.994 273 V HN 0.156 nan 8.190 nan 0.000 0.431 274 T N 2.665 117.156 114.554 -0.106 0.000 2.932 274 T HA 0.612 4.961 4.350 -0.001 0.000 0.318 274 T C 0.571 175.225 174.700 -0.076 0.000 1.265 274 T CA 0.753 62.799 62.100 -0.090 0.000 1.036 274 T CB 1.503 70.312 68.868 -0.098 0.000 1.209 274 T HN 1.605 nan 8.240 nan 0.000 0.484 275 G N 2.497 111.259 108.800 -0.063 0.000 2.159 275 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.256 275 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.256 275 G C 0.027 174.918 174.900 -0.014 0.000 0.977 275 G CA 0.381 45.453 45.100 -0.047 0.000 0.652 275 G HN 0.734 nan 8.290 nan 0.000 0.531 279 H N 5.074 124.078 119.070 -0.110 0.000 2.705 279 H HA 0.514 5.070 4.556 -0.001 0.000 0.291 279 H C -0.462 174.818 175.328 -0.079 0.000 1.085 279 H CA -0.286 55.687 56.048 -0.126 0.000 1.357 279 H CB 2.104 31.756 29.762 -0.183 0.000 1.419 279 H HN 0.218 nan 8.280 nan 0.000 0.462 280 V N 5.202 125.126 119.914 0.017 0.000 2.250 280 V HA 0.041 4.161 4.120 -0.001 0.000 0.268 280 V C 0.344 176.453 176.094 0.024 0.000 1.043 280 V CA -0.662 61.647 62.300 0.015 0.000 0.814 280 V CB 0.354 32.186 31.823 0.014 0.000 1.072 280 V HN 0.774 nan 8.190 nan 0.000 0.451 281 N N 1.740 120.451 118.700 0.018 0.000 2.142 281 N HA 0.226 4.965 4.740 -0.001 0.000 0.233 281 N C 0.932 176.431 175.510 -0.020 0.000 1.335 281 N CA 0.283 53.339 53.050 0.011 0.000 0.837 281 N CB 0.908 39.415 38.487 0.033 0.000 1.238 281 N HN 0.670 nan 8.380 nan 0.000 0.501 282 G N -0.594 108.189 108.800 -0.027 0.000 2.136 282 G HA2 0.062 4.022 3.960 -0.001 0.000 0.242 282 G HA3 0.062 4.022 3.960 -0.001 0.000 0.242 282 G C 0.839 175.716 174.900 -0.040 0.000 0.989 282 G CA 0.435 45.510 45.100 -0.041 0.000 0.682 282 G HN 1.506 nan 8.290 nan 0.000 0.522 283 G N -2.639 106.141 108.800 -0.034 0.000 2.148 283 G HA2 0.056 4.015 3.960 -0.001 0.000 0.203 283 G HA3 0.056 4.015 3.960 -0.001 0.000 0.203 283 G C 0.312 175.187 174.900 -0.042 0.000 0.993 283 G CA 0.282 45.360 45.100 -0.037 0.000 0.661 283 G HN 1.609 nan 8.290 nan 0.000 0.518 284 V N 3.017 122.905 119.914 -0.043 0.000 2.470 284 V HA 0.323 4.443 4.120 -0.001 0.000 0.276 284 V C 1.083 177.132 176.094 -0.076 0.000 1.040 284 V CA -0.596 61.676 62.300 -0.047 0.000 1.008 284 V CB 1.043 32.846 31.823 -0.032 0.000 0.990 284 V HN 0.257 nan 8.190 nan 0.000 0.477 285 I N 6.359 126.887 120.570 -0.070 0.000 2.441 285 I HA 0.143 4.313 4.170 -0.001 0.000 0.287 285 I C 0.704 176.756 176.117 -0.107 0.000 1.049 285 I CA 0.257 61.501 61.300 -0.092 0.000 1.381 285 I CB 1.327 39.291 38.000 -0.061 0.000 1.409 285 I HN 0.587 nan 8.210 nan 0.000 0.523 286 V N 2.514 122.317 119.914 -0.184 0.000 2.925 286 V HA 0.366 4.485 4.120 -0.001 0.000 0.361 286 V C 0.648 176.672 176.094 -0.116 0.000 1.361 286 V CA -0.561 61.640 62.300 -0.166 0.000 1.184 286 V CB -0.474 31.126 31.823 -0.370 0.000 1.245 286 V HN 0.891 nan 8.190 nan 0.000 0.575 287 N N 0.957 119.606 118.700 -0.085 0.000 2.725 287 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 287 N C 0.561 176.040 175.510 -0.052 0.000 1.103 287 N CA 1.145 54.170 53.050 -0.040 0.000 0.707 287 N CB -1.080 37.413 38.487 0.010 0.000 1.043 287 N HN 1.065 nan 8.380 nan 0.000 0.553 288 G N 0.000 108.713 108.800 -0.144 0.000 5.446 288 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 288 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 288 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925