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 3lke_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSYVHTEIQN DALYITLDYP EKKNGLDAEL GTSLLEAIRA GNNETSIHSI DATA SEQUENCE ILQSKHRAYF SSGPRLEDLL ICASDQSDVR LREVLHVLNH CVLEIFTSPK DATA SEQUENCE VTVALINGYA YGGGFNMMLA CDRRIALRRA KFLENFHKMG ISPDLGASYF DATA SEQUENCE LPRIIGYEQT MNLLLEGKLF TSEEALRLGL IQEICENKQE LQERVKNYLK DATA SEQUENCE AVSEGYVPAI AATKKLLKGK AAEELKQQLE QETEELVALF KQTEIKKRLE DATA SEQUENCE AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.501 176.870 -0.614 0.000 1.165 3 L CA 0.000 54.651 54.840 -0.316 0.000 0.813 3 L CB 0.000 41.945 42.059 -0.189 0.000 0.961 4 S N -0.446 115.023 115.700 -0.386 0.000 2.545 4 S HA 0.414 4.883 4.470 -0.001 0.000 0.275 4 S C -0.209 174.118 174.600 -0.456 0.000 1.299 4 S CA -0.062 57.898 58.200 -0.401 0.000 1.048 4 S CB 0.378 63.494 63.200 -0.140 0.000 0.938 4 S HN 0.443 nan 8.310 nan 0.000 0.496 5 Y N 3.185 123.320 120.300 -0.275 0.000 2.458 5 Y HA 0.400 4.950 4.550 -0.001 0.000 0.256 5 Y C 0.064 175.756 175.900 -0.346 0.000 1.159 5 Y CA -0.358 57.537 58.100 -0.343 0.000 1.261 5 Y CB 0.420 38.554 38.460 -0.544 0.000 1.119 5 Y HN 0.363 nan 8.280 nan 0.000 0.524 6 V N 1.394 121.156 119.914 -0.252 0.000 2.524 6 V HA 0.305 4.424 4.120 -0.001 0.000 0.297 6 V C -0.699 175.256 176.094 -0.232 0.000 1.035 6 V CA -1.083 61.088 62.300 -0.215 0.000 0.867 6 V CB 1.320 33.099 31.823 -0.074 0.000 1.004 6 V HN 0.109 nan 8.190 nan 0.000 0.426 7 H N 2.297 121.379 119.070 0.021 0.000 2.502 7 H HA 0.787 5.342 4.556 -0.001 0.000 0.338 7 H C 0.123 175.466 175.328 0.025 0.000 1.155 7 H CA -0.464 55.591 56.048 0.011 0.000 1.237 7 H CB 2.228 31.992 29.762 0.004 0.000 1.534 7 H HN 0.724 nan 8.280 nan 0.000 0.523 8 T N -1.098 113.552 114.554 0.160 0.000 2.900 8 T HA 0.576 4.925 4.350 -0.001 0.000 0.295 8 T C -0.480 174.275 174.700 0.093 0.000 1.044 8 T CA -1.091 61.075 62.100 0.110 0.000 0.995 8 T CB 2.743 71.653 68.868 0.071 0.000 1.072 8 T HN 0.670 nan 8.240 nan 0.000 0.473 9 E N 1.934 122.203 120.200 0.115 0.000 2.347 9 E HA 0.469 4.818 4.350 -0.001 0.000 0.285 9 E C -1.560 175.135 176.600 0.159 0.000 0.925 9 E CA -0.794 55.665 56.400 0.098 0.000 0.779 9 E CB 1.818 31.551 29.700 0.056 0.000 1.233 9 E HN 0.739 nan 8.360 nan 0.000 0.414 10 I N 3.745 124.376 120.570 0.102 0.000 2.336 10 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 10 I C -0.317 175.867 176.117 0.111 0.000 0.991 10 I CA -0.367 60.998 61.300 0.107 0.000 1.227 10 I CB 1.620 39.643 38.000 0.038 0.000 1.366 10 I HN 0.462 nan 8.210 nan 0.000 0.466 11 Q N 6.893 126.804 119.800 0.186 0.000 2.303 11 Q HA 0.235 4.574 4.340 -0.001 0.000 0.267 11 Q C -0.279 175.807 176.000 0.143 0.000 1.011 11 Q CA -0.544 55.345 55.803 0.144 0.000 0.740 11 Q CB 0.953 29.757 28.738 0.110 0.000 1.250 11 Q HN 0.624 nan 8.270 nan 0.000 0.458 12 N N 3.850 122.598 118.700 0.080 0.000 2.738 12 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 12 N C -1.182 174.353 175.510 0.043 0.000 1.047 12 N CA 1.629 54.727 53.050 0.079 0.000 0.707 12 N CB -0.941 37.614 38.487 0.112 0.000 0.937 12 N HN 0.971 nan 8.380 nan 0.000 0.545 13 D N -3.241 117.138 120.400 -0.036 0.000 2.981 13 D HA -0.159 4.480 4.640 -0.001 0.000 0.223 13 D C -0.189 175.819 176.300 -0.487 0.000 1.151 13 D CA 1.480 55.364 54.000 -0.194 0.000 0.827 13 D CB -1.524 39.203 40.800 -0.121 0.000 1.101 13 D HN 0.808 nan 8.370 nan 0.000 0.426 14 A N 0.265 122.934 122.820 -0.251 0.000 2.356 14 A HA 0.670 4.990 4.320 -0.001 0.000 0.310 14 A C -0.366 177.105 177.584 -0.187 0.000 1.075 14 A CA -0.622 51.236 52.037 -0.298 0.000 0.746 14 A CB 1.736 20.585 19.000 -0.253 0.000 1.221 14 A HN 0.183 nan 8.150 nan 0.000 0.443 15 L N 2.935 124.027 121.223 -0.219 0.000 2.265 15 L HA 0.470 4.809 4.340 -0.001 0.000 0.288 15 L C -1.494 175.256 176.870 -0.200 0.000 1.058 15 L CA -0.334 54.442 54.840 -0.105 0.000 0.809 15 L CB 0.514 42.533 42.059 -0.066 0.000 1.179 15 L HN 0.770 nan 8.230 nan 0.000 0.429 16 Y N 5.495 125.801 120.300 0.010 0.000 2.353 16 Y HA 0.400 4.949 4.550 -0.001 0.000 0.340 16 Y C 0.334 176.254 175.900 0.033 0.000 0.972 16 Y CA -0.433 57.682 58.100 0.026 0.000 1.157 16 Y CB 1.271 39.745 38.460 0.024 0.000 1.157 16 Y HN 0.384 nan 8.280 nan 0.000 0.495 17 I N 4.040 124.695 120.570 0.141 0.000 2.330 17 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 17 I C -0.469 175.715 176.117 0.111 0.000 1.001 17 I CA -0.322 61.041 61.300 0.104 0.000 1.193 17 I CB 1.241 39.279 38.000 0.063 0.000 1.345 17 I HN 0.547 nan 8.210 nan 0.000 0.461 18 T N 7.204 121.816 114.554 0.097 0.000 2.786 18 T HA 0.492 4.841 4.350 -0.001 0.000 0.283 18 T C -0.026 174.671 174.700 -0.005 0.000 0.992 18 T CA -0.541 61.600 62.100 0.069 0.000 0.954 18 T CB 1.072 70.002 68.868 0.105 0.000 0.934 18 T HN 0.278 nan 8.240 nan 0.000 0.440 19 L N 3.327 124.529 121.223 -0.036 0.000 2.367 19 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 19 L C 0.252 177.137 176.870 0.025 0.000 1.129 19 L CA -0.247 54.565 54.840 -0.047 0.000 0.839 19 L CB 0.363 42.343 42.059 -0.132 0.000 1.133 19 L HN 0.602 nan 8.230 nan 0.000 0.453 20 D N 2.651 123.092 120.400 0.069 0.000 2.586 20 D HA 0.117 4.757 4.640 -0.001 0.000 0.254 20 D C -1.406 175.106 176.300 0.353 0.000 1.248 20 D CA -0.202 53.939 54.000 0.234 0.000 0.843 20 D CB 0.416 41.253 40.800 0.061 0.000 1.332 20 D HN 0.285 nan 8.370 nan 0.000 0.523 21 Y N 3.467 123.844 120.300 0.129 0.000 2.477 21 Y HA 0.364 4.913 4.550 -0.001 0.000 0.340 21 Y C -2.148 173.648 175.900 -0.174 0.000 0.987 21 Y CA -2.372 55.649 58.100 -0.131 0.000 1.127 21 Y CB 0.994 39.259 38.460 -0.325 0.000 1.139 21 Y HN 0.121 nan 8.280 nan 0.000 0.637 22 P HA -0.165 nan 4.420 nan 0.000 0.218 22 P C 1.563 178.732 177.300 -0.217 0.000 1.149 22 P CA 1.472 64.454 63.100 -0.197 0.000 0.817 22 P CB 0.361 31.940 31.700 -0.203 0.000 0.785 23 E N 0.887 120.995 120.200 -0.153 0.000 2.070 23 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 23 E C 1.046 177.420 176.600 -0.377 0.000 1.004 23 E CA 1.380 57.663 56.400 -0.196 0.000 0.805 23 E CB -0.200 29.444 29.700 -0.094 0.000 0.744 23 E HN 0.179 nan 8.360 nan 0.000 0.451 24 K N -0.036 119.944 120.400 -0.700 0.000 2.437 24 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 24 K C -0.499 175.721 176.600 -0.633 0.000 1.026 24 K CA -0.182 55.669 56.287 -0.726 0.000 1.153 24 K CB 0.691 32.536 32.500 -1.092 0.000 0.863 24 K HN -0.042 nan 8.250 nan 0.000 0.502 25 K N 1.402 121.404 120.400 -0.664 0.000 3.156 25 K HA -0.207 4.113 4.320 -0.001 0.000 0.266 25 K C -0.578 175.619 176.600 -0.671 0.000 0.966 25 K CA 0.479 56.124 56.287 -1.069 0.000 0.719 25 K CB -1.979 29.890 32.500 -1.051 0.000 1.333 25 K HN 0.438 nan 8.250 nan 0.000 0.468 26 N N -2.473 116.023 118.700 -0.339 0.000 2.747 26 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 26 N C 0.530 175.949 175.510 -0.152 0.000 1.107 26 N CA 1.517 54.499 53.050 -0.112 0.000 0.707 26 N CB -1.282 37.195 38.487 -0.017 0.000 1.054 26 N HN 0.707 nan 8.380 nan 0.000 0.555 27 G N -0.355 108.275 108.800 -0.285 0.000 2.594 27 G HA2 0.442 4.401 3.960 -0.001 0.000 0.243 27 G HA3 0.442 4.401 3.960 -0.001 0.000 0.243 27 G C 0.262 175.141 174.900 -0.036 0.000 1.229 27 G CA -0.519 44.477 45.100 -0.175 0.000 0.843 27 G HN 0.251 nan 8.290 nan 0.000 0.578 28 L N 1.958 123.191 121.223 0.018 0.000 2.255 28 L HA 0.395 4.734 4.340 -0.001 0.000 0.289 28 L C -0.490 176.426 176.870 0.076 0.000 1.046 28 L CA -0.846 54.036 54.840 0.071 0.000 0.816 28 L CB 0.987 43.092 42.059 0.076 0.000 1.197 28 L HN 0.715 nan 8.230 nan 0.000 0.427 29 D N 2.211 122.681 120.400 0.116 0.000 2.732 29 D HA 0.451 5.091 4.640 -0.001 0.000 0.292 29 D C 0.597 176.954 176.300 0.095 0.000 1.135 29 D CA -0.427 53.634 54.000 0.102 0.000 1.071 29 D CB 1.291 42.165 40.800 0.124 0.000 1.457 29 D HN 0.241 nan 8.370 nan 0.000 0.547 30 A N -0.573 122.296 122.820 0.081 0.000 1.969 30 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 30 A C 1.906 179.530 177.584 0.066 0.000 1.169 30 A CA 1.916 53.994 52.037 0.070 0.000 0.635 30 A CB -0.953 18.084 19.000 0.062 0.000 0.810 30 A HN 0.703 nan 8.150 nan 0.000 0.445 31 E N -0.315 119.932 120.200 0.078 0.000 2.015 31 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 31 E C 1.993 178.623 176.600 0.050 0.000 0.991 31 E CA 1.210 57.650 56.400 0.067 0.000 0.802 31 E CB -0.228 29.535 29.700 0.105 0.000 0.759 31 E HN 0.563 nan 8.360 nan 0.000 0.447 32 L N 0.176 121.426 121.223 0.044 0.000 2.017 32 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 32 L C 2.329 179.224 176.870 0.042 0.000 1.073 32 L CA 2.026 56.882 54.840 0.026 0.000 0.745 32 L CB -0.635 41.470 42.059 0.077 0.000 0.894 32 L HN 0.276 nan 8.230 nan 0.000 0.432 33 G N -1.384 107.451 108.800 0.058 0.000 2.440 33 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 33 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 33 G C 1.436 176.358 174.900 0.036 0.000 1.154 33 G CA 1.267 46.398 45.100 0.051 0.000 0.767 33 G HN 0.423 nan 8.290 nan 0.000 0.552 34 T N 1.129 115.702 114.554 0.032 0.000 2.746 34 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 34 T C 2.831 177.534 174.700 0.004 0.000 1.039 34 T CA 1.610 63.721 62.100 0.018 0.000 1.142 34 T CB -0.243 68.635 68.868 0.018 0.000 0.866 34 T HN 0.273 nan 8.240 nan 0.000 0.444 35 S N 1.098 116.796 115.700 -0.003 0.000 2.387 35 S HA 0.035 4.504 4.470 -0.001 0.000 0.226 35 S C 1.903 176.499 174.600 -0.007 0.000 1.026 35 S CA 0.411 58.600 58.200 -0.018 0.000 0.972 35 S CB -0.384 62.791 63.200 -0.042 0.000 0.814 35 S HN 0.262 nan 8.310 nan 0.000 0.477 36 L N 1.829 123.056 121.223 0.006 0.000 2.017 36 L HA 0.014 4.354 4.340 -0.001 0.000 0.208 36 L C 2.054 178.935 176.870 0.019 0.000 1.073 36 L CA 1.451 56.300 54.840 0.015 0.000 0.745 36 L CB -0.828 41.248 42.059 0.027 0.000 0.894 36 L HN 0.260 nan 8.230 nan 0.000 0.432 37 L N 0.016 121.250 121.223 0.019 0.000 2.012 37 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 37 L C 2.527 179.400 176.870 0.006 0.000 1.073 37 L CA 2.270 57.120 54.840 0.016 0.000 0.748 37 L CB -0.955 41.109 42.059 0.009 0.000 0.891 37 L HN 0.586 nan 8.230 nan 0.000 0.431 38 E N -0.814 119.385 120.200 -0.001 0.000 2.085 38 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 38 E C 2.038 178.638 176.600 0.000 0.000 0.994 38 E CA 1.187 57.584 56.400 -0.005 0.000 0.801 38 E CB -0.148 29.546 29.700 -0.009 0.000 0.743 38 E HN 0.629 nan 8.360 nan 0.000 0.453 39 A N 0.890 123.713 122.820 0.005 0.000 1.898 39 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 39 A C 2.140 179.731 177.584 0.012 0.000 1.181 39 A CA 1.123 53.167 52.037 0.011 0.000 0.620 39 A CB -0.521 18.489 19.000 0.017 0.000 0.819 39 A HN 0.308 nan 8.150 nan 0.000 0.442 40 I N -0.823 119.756 120.570 0.015 0.000 2.179 40 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 40 I C 2.799 178.922 176.117 0.011 0.000 1.088 40 I CA 1.486 62.796 61.300 0.017 0.000 1.357 40 I CB -0.323 37.694 38.000 0.029 0.000 1.051 40 I HN 0.276 nan 8.210 nan 0.000 0.409 41 R N 0.628 121.133 120.500 0.009 0.000 2.081 41 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 41 R C 2.463 178.762 176.300 -0.002 0.000 1.131 41 R CA 1.501 57.603 56.100 0.003 0.000 0.960 41 R CB -0.521 29.777 30.300 -0.004 0.000 0.856 41 R HN 0.377 nan 8.270 nan 0.000 0.436 42 A N 0.661 123.480 122.820 -0.002 0.000 1.908 42 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 42 A C 2.369 179.948 177.584 -0.008 0.000 1.181 42 A CA 1.831 53.865 52.037 -0.004 0.000 0.627 42 A CB -1.111 17.888 19.000 -0.001 0.000 0.818 42 A HN 0.487 nan 8.150 nan 0.000 0.445 43 G N -0.210 108.585 108.800 -0.008 0.000 2.402 43 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 43 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 43 G C 1.357 176.244 174.900 -0.021 0.000 1.162 43 G CA 0.971 46.060 45.100 -0.018 0.000 0.777 43 G HN 0.524 nan 8.290 nan 0.000 0.539 44 N N 1.181 119.873 118.700 -0.013 0.000 2.289 44 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 44 N C 1.570 177.071 175.510 -0.015 0.000 1.016 44 N CA 0.645 53.688 53.050 -0.013 0.000 0.872 44 N CB -0.181 38.305 38.487 -0.002 0.000 0.973 44 N HN 0.210 nan 8.380 nan 0.000 0.433 45 N N 0.679 119.371 118.700 -0.013 0.000 2.353 45 N HA -0.056 4.683 4.740 -0.001 0.000 0.185 45 N C -0.091 175.409 175.510 -0.017 0.000 1.098 45 N CA 0.142 53.184 53.050 -0.013 0.000 0.872 45 N CB 0.260 38.742 38.487 -0.010 0.000 0.970 45 N HN 0.291 nan 8.380 nan 0.000 0.467 46 E N 1.041 121.228 120.200 -0.021 0.000 2.105 46 E HA 0.082 4.432 4.350 -0.001 0.000 0.285 46 E C 0.995 177.577 176.600 -0.031 0.000 1.055 46 E CA -0.150 56.235 56.400 -0.025 0.000 0.843 46 E CB 0.547 30.230 29.700 -0.028 0.000 1.067 46 E HN 0.183 nan 8.360 nan 0.000 0.398 47 T N 0.493 115.031 114.554 -0.026 0.000 2.995 47 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 47 T C 1.609 176.291 174.700 -0.031 0.000 1.091 47 T CA 1.040 63.122 62.100 -0.030 0.000 1.128 47 T CB -0.244 68.610 68.868 -0.023 0.000 0.891 47 T HN 0.362 nan 8.240 nan 0.000 0.492 48 S N 2.207 117.890 115.700 -0.028 0.000 2.425 48 S HA 0.154 4.623 4.470 -0.001 0.000 0.225 48 S C 1.100 175.672 174.600 -0.046 0.000 1.024 48 S CA -0.318 57.869 58.200 -0.023 0.000 0.951 48 S CB -0.954 62.237 63.200 -0.015 0.000 0.796 48 S HN 0.815 nan 8.310 nan 0.000 0.498 49 I N 1.019 121.537 120.570 -0.086 0.000 2.720 49 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 49 I C 1.052 177.082 176.117 -0.145 0.000 1.090 49 I CA -0.653 60.535 61.300 -0.188 0.000 1.384 49 I CB 0.608 38.497 38.000 -0.185 0.000 1.420 49 I HN 0.239 nan 8.210 nan 0.000 0.575 50 H N 1.246 120.294 119.070 -0.035 0.000 2.874 50 H HA 0.486 5.042 4.556 -0.001 0.000 0.264 50 H C -0.075 175.227 175.328 -0.044 0.000 1.007 50 H CA -0.435 55.587 56.048 -0.044 0.000 1.207 50 H CB 0.065 29.803 29.762 -0.040 0.000 1.487 50 H HN 0.569 nan 8.280 nan 0.000 0.505 51 S N 0.086 115.747 115.700 -0.066 0.000 2.588 51 S HA 0.609 5.079 4.470 -0.001 0.000 0.275 51 S C -1.040 173.492 174.600 -0.113 0.000 1.130 51 S CA -0.849 57.355 58.200 0.006 0.000 0.855 51 S CB 2.062 65.342 63.200 0.132 0.000 1.116 51 S HN 0.220 nan 8.310 nan 0.000 0.472 52 I N 2.298 122.819 120.570 -0.082 0.000 2.478 52 I HA 0.419 4.588 4.170 -0.001 0.000 0.287 52 I C -1.268 174.780 176.117 -0.115 0.000 1.042 52 I CA -0.598 60.634 61.300 -0.113 0.000 1.067 52 I CB 1.461 39.427 38.000 -0.056 0.000 1.233 52 I HN 0.374 nan 8.210 nan 0.000 0.431 53 I N 7.085 127.533 120.570 -0.203 0.000 2.378 53 I HA 0.414 4.583 4.170 -0.001 0.000 0.291 53 I C -0.348 175.765 176.117 -0.007 0.000 0.992 53 I CA -0.585 60.630 61.300 -0.141 0.000 1.154 53 I CB 1.566 39.378 38.000 -0.312 0.000 1.315 53 I HN 0.371 nan 8.210 nan 0.000 0.448 54 L N 7.258 128.517 121.223 0.061 0.000 2.307 54 L HA 0.511 4.851 4.340 -0.001 0.000 0.284 54 L C 0.108 177.125 176.870 0.245 0.000 1.023 54 L CA -0.167 54.760 54.840 0.146 0.000 0.810 54 L CB 1.282 43.440 42.059 0.166 0.000 1.231 54 L HN 0.655 nan 8.230 nan 0.000 0.423 55 Q N 1.383 121.338 119.800 0.260 0.000 2.648 55 Q HA 0.677 5.016 4.340 -0.001 0.000 0.300 55 Q C -1.375 174.715 176.000 0.150 0.000 0.954 55 Q CA -0.975 55.007 55.803 0.299 0.000 0.757 55 Q CB 1.929 30.788 28.738 0.202 0.000 1.482 55 Q HN 0.389 nan 8.270 nan 0.000 0.437 56 S N -0.693 115.070 115.700 0.106 0.000 2.503 56 S HA 0.315 4.784 4.470 -0.001 0.000 0.301 56 S C -0.120 174.422 174.600 -0.098 0.000 1.087 56 S CA -0.666 57.496 58.200 -0.064 0.000 1.042 56 S CB 1.599 64.722 63.200 -0.128 0.000 1.043 56 S HN 0.702 nan 8.310 nan 0.000 0.489 57 K N 2.193 122.470 120.400 -0.204 0.000 2.444 57 K HA 0.072 4.391 4.320 -0.001 0.000 0.193 57 K C -0.341 175.937 176.600 -0.536 0.000 1.024 57 K CA 0.272 56.354 56.287 -0.343 0.000 1.077 57 K CB -0.005 32.267 32.500 -0.379 0.000 0.833 57 K HN 0.676 nan 8.250 nan 0.000 0.517 58 H N 0.626 119.541 119.070 -0.259 0.000 2.511 58 H HA 0.091 4.646 4.556 -0.001 0.000 0.328 58 H C 0.509 175.531 175.328 -0.509 0.000 1.044 58 H CA -0.326 55.456 56.048 -0.443 0.000 1.212 58 H CB 1.883 31.192 29.762 -0.754 0.000 1.428 58 H HN 0.066 nan 8.280 nan 0.000 0.483 59 R N 2.875 123.233 120.500 -0.236 0.000 2.103 59 R HA -0.162 4.178 4.340 -0.001 0.000 0.242 59 R C 1.729 177.883 176.300 -0.244 0.000 1.142 59 R CA 1.733 57.719 56.100 -0.189 0.000 0.960 59 R CB -0.029 30.208 30.300 -0.105 0.000 0.858 59 R HN 0.655 nan 8.270 nan 0.000 0.439 60 A N -0.427 122.198 122.820 -0.325 0.000 2.014 60 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 60 A C 0.068 177.471 177.584 -0.302 0.000 1.163 60 A CA 0.948 52.873 52.037 -0.187 0.000 0.652 60 A CB -0.112 18.915 19.000 0.044 0.000 0.808 60 A HN 0.549 nan 8.150 nan 0.000 0.449 61 Y N -6.855 113.199 120.300 -0.409 0.000 2.552 61 Y HA 0.601 5.151 4.550 -0.001 0.000 0.337 61 Y C 0.053 175.717 175.900 -0.393 0.000 1.094 61 Y CA -1.806 55.812 58.100 -0.804 0.000 1.028 61 Y CB 0.252 37.969 38.460 -1.238 0.000 1.321 61 Y HN -0.056 nan 8.280 nan 0.000 0.456 62 F N 1.425 121.184 119.950 -0.319 0.000 2.123 62 F HA 0.361 4.888 4.527 -0.001 0.000 0.289 62 F C 0.550 176.341 175.800 -0.015 0.000 1.099 62 F CA 1.484 59.405 58.000 -0.132 0.000 1.234 62 F CB 0.286 39.226 39.000 -0.101 0.000 1.034 62 F HN 0.549 nan 8.300 nan 0.000 0.479 63 S N -0.985 114.687 115.700 -0.048 0.000 2.584 63 S HA 0.281 4.751 4.470 -0.001 0.000 0.280 63 S C 0.283 174.868 174.600 -0.025 0.000 1.162 63 S CA -0.143 57.997 58.200 -0.100 0.000 0.951 63 S CB 0.928 64.064 63.200 -0.107 0.000 1.108 63 S HN 0.384 nan 8.310 nan 0.000 0.464 64 S N 3.019 118.686 115.700 -0.056 0.000 2.561 64 S HA 0.459 4.928 4.470 -0.001 0.000 0.225 64 S C 1.364 176.051 174.600 0.144 0.000 0.977 64 S CA 0.541 58.788 58.200 0.078 0.000 0.926 64 S CB -0.979 62.243 63.200 0.037 0.000 0.769 64 S HN 2.173 nan 8.310 nan 0.000 0.533 65 G N 1.525 110.384 108.800 0.099 0.000 2.741 65 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.222 65 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.222 65 G C -3.210 171.733 174.900 0.072 0.000 1.364 65 G CA -0.710 44.465 45.100 0.125 0.000 0.866 65 G HN 0.384 nan 8.290 nan 0.000 0.555 66 P HA 0.233 nan 4.420 nan 0.000 0.267 66 P C 0.234 177.559 177.300 0.041 0.000 1.209 66 P CA 0.128 63.265 63.100 0.061 0.000 0.763 66 P CB 0.390 32.143 31.700 0.089 0.000 0.816 67 R N 2.880 123.384 120.500 0.007 0.000 2.491 67 R HA 0.085 4.425 4.340 -0.001 0.000 0.283 67 R C 1.260 177.568 176.300 0.013 0.000 1.072 67 R CA -0.684 55.409 56.100 -0.012 0.000 1.048 67 R CB 0.254 30.519 30.300 -0.059 0.000 0.983 67 R HN 0.394 nan 8.270 nan 0.000 0.450 68 L N 3.256 124.481 121.223 0.003 0.000 1.997 68 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 68 L C 1.904 178.786 176.870 0.020 0.000 1.074 68 L CA 1.939 56.785 54.840 0.010 0.000 0.763 68 L CB -0.656 41.392 42.059 -0.018 0.000 0.890 68 L HN 0.599 nan 8.230 nan 0.000 0.434 69 E N -0.568 119.632 120.200 -0.000 0.000 2.118 69 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 69 E C 1.934 178.548 176.600 0.023 0.000 0.992 69 E CA 1.341 57.743 56.400 0.003 0.000 0.804 69 E CB -0.307 29.384 29.700 -0.016 0.000 0.741 69 E HN 0.484 nan 8.360 nan 0.000 0.458 70 D N -0.102 120.312 120.400 0.024 0.000 2.123 70 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 70 D C 2.018 178.368 176.300 0.082 0.000 0.976 70 D CA 0.663 54.687 54.000 0.040 0.000 0.831 70 D CB -0.147 40.668 40.800 0.025 0.000 0.974 70 D HN 0.178 nan 8.370 nan 0.000 0.469 71 L N 0.399 121.691 121.223 0.115 0.000 2.083 71 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 71 L C 2.408 179.439 176.870 0.267 0.000 1.083 71 L CA 0.426 55.410 54.840 0.240 0.000 0.752 71 L CB -0.373 41.855 42.059 0.282 0.000 0.899 71 L HN 0.072 nan 8.230 nan 0.000 0.433 72 L N 0.173 121.476 121.223 0.133 0.000 2.079 72 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 72 L C 2.300 179.227 176.870 0.095 0.000 1.081 72 L CA 1.712 56.603 54.840 0.084 0.000 0.752 72 L CB -0.401 41.679 42.059 0.034 0.000 0.896 72 L HN 0.103 nan 8.230 nan 0.000 0.433 73 I N -1.603 119.021 120.570 0.089 0.000 2.179 73 I HA -0.383 3.786 4.170 -0.001 0.000 0.242 73 I C 2.508 178.687 176.117 0.105 0.000 1.088 73 I CA 1.463 62.809 61.300 0.076 0.000 1.357 73 I CB -0.505 37.528 38.000 0.055 0.000 1.051 73 I HN 0.332 nan 8.210 nan 0.000 0.409 74 C N 0.673 120.059 119.300 0.143 0.000 2.422 74 C HA -0.133 4.326 4.460 -0.001 0.000 0.279 74 C C 3.108 178.278 174.990 0.299 0.000 1.305 74 C CA 0.911 60.024 59.018 0.160 0.000 1.757 74 C CB -1.297 26.476 27.740 0.054 0.000 1.962 74 C HN 0.600 nan 8.230 nan 0.000 0.499 75 A N 0.010 123.054 122.820 0.373 0.000 2.014 75 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 75 A C 2.185 179.841 177.584 0.120 0.000 1.163 75 A CA 1.880 54.067 52.037 0.250 0.000 0.652 75 A CB -0.415 18.588 19.000 0.005 0.000 0.808 75 A HN 0.563 nan 8.150 nan 0.000 0.449 76 S N 0.214 115.973 115.700 0.097 0.000 2.528 76 S HA 0.038 4.508 4.470 -0.001 0.000 0.219 76 S C 0.178 174.813 174.600 0.057 0.000 0.985 76 S CA -0.321 57.914 58.200 0.058 0.000 0.914 76 S CB -0.158 63.068 63.200 0.043 0.000 0.776 76 S HN 0.526 nan 8.310 nan 0.000 0.526 77 D N 1.991 122.434 120.400 0.073 0.000 2.400 77 D HA 0.066 4.705 4.640 -0.001 0.000 0.238 77 D C 1.164 177.494 176.300 0.049 0.000 1.157 77 D CA 0.155 54.188 54.000 0.056 0.000 0.889 77 D CB 0.503 41.338 40.800 0.057 0.000 1.199 77 D HN 0.058 nan 8.370 nan 0.000 0.436 78 Q N 0.258 120.079 119.800 0.036 0.000 2.083 78 Q HA -0.034 4.305 4.340 -0.001 0.000 0.198 78 Q C 0.934 176.953 176.000 0.031 0.000 0.969 78 Q CA 0.768 56.589 55.803 0.030 0.000 0.838 78 Q CB -0.148 28.603 28.738 0.022 0.000 0.900 78 Q HN 0.548 nan 8.270 nan 0.000 0.436 79 S N -0.251 115.466 115.700 0.028 0.000 2.766 79 S HA 0.302 4.772 4.470 -0.001 0.000 0.307 79 S C 0.133 174.750 174.600 0.028 0.000 1.121 79 S CA -0.813 57.402 58.200 0.025 0.000 0.980 79 S CB 1.422 64.631 63.200 0.016 0.000 1.159 79 S HN -0.021 nan 8.310 nan 0.000 0.546 80 D N 0.441 120.853 120.400 0.021 0.000 2.342 80 D HA 0.150 4.789 4.640 -0.001 0.000 0.221 80 D C 1.571 177.871 176.300 -0.001 0.000 1.101 80 D CA 0.136 54.144 54.000 0.014 0.000 0.837 80 D CB 0.233 41.042 40.800 0.015 0.000 0.938 80 D HN 0.278 nan 8.370 nan 0.000 0.508 81 V N 1.300 121.215 119.914 0.002 0.000 2.343 81 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 81 V C 2.534 178.626 176.094 -0.004 0.000 1.051 81 V CA 1.397 63.695 62.300 -0.004 0.000 1.036 81 V CB -0.188 31.634 31.823 -0.001 0.000 0.654 81 V HN 0.174 nan 8.190 nan 0.000 0.451 82 R N -0.440 120.060 120.500 0.000 0.000 2.066 82 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 82 R C 2.191 178.482 176.300 -0.015 0.000 1.131 82 R CA 1.190 57.291 56.100 0.002 0.000 0.955 82 R CB -1.118 29.188 30.300 0.010 0.000 0.851 82 R HN 0.385 nan 8.270 nan 0.000 0.432 83 L N 1.685 122.882 121.223 -0.042 0.000 1.989 83 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 83 L C 2.355 179.191 176.870 -0.058 0.000 1.071 83 L CA 1.794 56.575 54.840 -0.099 0.000 0.749 83 L CB -0.482 41.472 42.059 -0.176 0.000 0.890 83 L HN 0.024 nan 8.230 nan 0.000 0.431 84 R N -0.653 119.828 120.500 -0.031 0.000 2.096 84 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 84 R C 2.201 178.524 176.300 0.038 0.000 1.127 84 R CA 1.443 57.542 56.100 -0.002 0.000 0.968 84 R CB -0.383 29.911 30.300 -0.010 0.000 0.861 84 R HN 0.590 nan 8.270 nan 0.000 0.440 85 E N 0.639 120.855 120.200 0.027 0.000 2.051 85 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 85 E C 1.932 178.593 176.600 0.102 0.000 0.991 85 E CA 1.423 57.858 56.400 0.059 0.000 0.799 85 E CB 0.007 29.727 29.700 0.033 0.000 0.748 85 E HN 0.169 nan 8.360 nan 0.000 0.449 86 V N 0.723 120.672 119.914 0.058 0.000 2.453 86 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 86 V C 2.261 178.393 176.094 0.062 0.000 1.048 86 V CA 1.252 63.587 62.300 0.057 0.000 1.049 86 V CB -0.230 31.611 31.823 0.030 0.000 0.672 86 V HN 0.335 nan 8.190 nan 0.000 0.457 87 L N -0.165 121.086 121.223 0.046 0.000 2.083 87 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 87 L C 2.534 179.453 176.870 0.082 0.000 1.083 87 L CA 2.175 57.040 54.840 0.043 0.000 0.752 87 L CB -0.809 41.259 42.059 0.014 0.000 0.899 87 L HN 0.542 nan 8.230 nan 0.000 0.433 88 H N -0.412 118.679 119.070 0.035 0.000 2.293 88 H HA -0.150 4.406 4.556 -0.001 0.000 0.300 88 H C 2.070 177.491 175.328 0.154 0.000 1.082 88 H CA 2.085 58.184 56.048 0.086 0.000 1.308 88 H CB -0.077 29.737 29.762 0.087 0.000 1.375 88 H HN 0.004 nan 8.280 nan 0.000 0.495 89 V N 0.594 120.561 119.914 0.088 0.000 2.307 89 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 89 V C 2.697 178.812 176.094 0.036 0.000 1.045 89 V CA 1.826 64.148 62.300 0.037 0.000 1.024 89 V CB -0.608 31.259 31.823 0.074 0.000 0.651 89 V HN 0.398 nan 8.190 nan 0.000 0.449 90 L N 0.111 121.359 121.223 0.042 0.000 2.093 90 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 90 L C 2.444 179.326 176.870 0.020 0.000 1.085 90 L CA 1.185 56.050 54.840 0.042 0.000 0.755 90 L CB -0.740 41.352 42.059 0.054 0.000 0.904 90 L HN 0.364 nan 8.230 nan 0.000 0.435 91 N N -0.752 117.935 118.700 -0.022 0.000 2.166 91 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 91 N C 1.835 177.258 175.510 -0.145 0.000 1.019 91 N CA 1.129 54.125 53.050 -0.089 0.000 0.856 91 N CB -0.376 38.025 38.487 -0.144 0.000 0.993 91 N HN 0.382 nan 8.380 nan 0.000 0.426 92 H N -0.008 118.989 119.070 -0.122 0.000 2.387 92 H HA 0.015 4.570 4.556 -0.001 0.000 0.299 92 H C 2.106 177.408 175.328 -0.042 0.000 1.090 92 H CA 0.904 56.884 56.048 -0.113 0.000 1.332 92 H CB -0.266 29.379 29.762 -0.195 0.000 1.386 92 H HN 0.240 nan 8.280 nan 0.000 0.516 93 C N 0.146 119.496 119.300 0.083 0.000 2.398 93 C HA -0.125 4.334 4.460 -0.001 0.000 0.276 93 C C 3.020 178.050 174.990 0.067 0.000 1.222 93 C CA 0.862 59.921 59.018 0.067 0.000 1.746 93 C CB -1.003 26.772 27.740 0.058 0.000 2.039 93 C HN 0.294 nan 8.230 nan 0.000 0.470 94 V N 0.527 120.474 119.914 0.055 0.000 2.287 94 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 94 V C 2.346 178.508 176.094 0.113 0.000 1.053 94 V CA 2.031 64.377 62.300 0.077 0.000 1.027 94 V CB -0.750 31.123 31.823 0.083 0.000 0.646 94 V HN 0.491 nan 8.190 nan 0.000 0.447 95 L N 0.102 121.357 121.223 0.053 0.000 2.056 95 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 95 L C 2.482 179.440 176.870 0.147 0.000 1.078 95 L CA 1.842 56.722 54.840 0.066 0.000 0.749 95 L CB -0.800 41.226 42.059 -0.054 0.000 0.901 95 L HN 0.332 nan 8.230 nan 0.000 0.433 96 E N -0.443 119.828 120.200 0.118 0.000 2.150 96 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 96 E C 2.307 178.964 176.600 0.095 0.000 0.985 96 E CA 1.348 57.810 56.400 0.105 0.000 0.814 96 E CB -0.079 29.673 29.700 0.087 0.000 0.752 96 E HN 0.574 nan 8.360 nan 0.000 0.466 97 I N 0.428 121.062 120.570 0.106 0.000 2.163 97 I HA -0.246 3.923 4.170 -0.001 0.000 0.240 97 I C 2.378 178.568 176.117 0.122 0.000 1.081 97 I CA 0.897 62.251 61.300 0.089 0.000 1.353 97 I CB -0.314 37.731 38.000 0.075 0.000 1.054 97 I HN -0.020 nan 8.210 nan 0.000 0.407 98 F N 2.023 122.002 119.950 0.047 0.000 2.120 98 F HA -0.276 4.251 4.527 -0.001 0.000 0.300 98 F C 2.569 178.404 175.800 0.057 0.000 1.095 98 F CA 2.049 60.099 58.000 0.084 0.000 1.249 98 F CB -0.369 38.718 39.000 0.146 0.000 0.995 98 F HN 0.120 nan 8.300 nan 0.000 0.480 99 T N -2.558 112.077 114.554 0.134 0.000 3.144 99 T HA 0.137 4.486 4.350 -0.001 0.000 0.249 99 T C 0.882 175.575 174.700 -0.012 0.000 1.089 99 T CA 0.280 62.401 62.100 0.035 0.000 0.989 99 T CB -0.642 68.289 68.868 0.106 0.000 0.992 99 T HN 0.176 nan 8.240 nan 0.000 0.540 100 S N 3.317 119.007 115.700 -0.017 0.000 2.549 100 S HA 0.161 4.630 4.470 -0.001 0.000 0.286 100 S C -0.995 173.578 174.600 -0.046 0.000 1.314 100 S CA -1.174 57.013 58.200 -0.022 0.000 1.062 100 S CB 0.869 64.059 63.200 -0.015 0.000 0.865 100 S HN 0.234 nan 8.310 nan 0.000 0.498 101 P HA 0.063 nan 4.420 nan 0.000 0.236 101 P C -0.328 176.949 177.300 -0.038 0.000 1.177 101 P CA 0.507 63.581 63.100 -0.043 0.000 0.773 101 P CB 0.184 31.860 31.700 -0.039 0.000 0.878 102 K N 0.302 120.684 120.400 -0.029 0.000 2.098 102 K HA 0.304 4.624 4.320 -0.001 0.000 0.257 102 K C 0.068 176.667 176.600 -0.002 0.000 0.999 102 K CA -1.085 55.194 56.287 -0.013 0.000 0.924 102 K CB 0.882 33.369 32.500 -0.021 0.000 1.028 102 K HN -0.202 nan 8.250 nan 0.000 0.466 103 V N 2.293 122.224 119.914 0.029 0.000 2.529 103 V HA 0.035 4.154 4.120 -0.001 0.000 0.292 103 V C 0.557 176.684 176.094 0.054 0.000 1.028 103 V CA 0.006 62.338 62.300 0.053 0.000 1.074 103 V CB 0.261 32.140 31.823 0.092 0.000 0.958 103 V HN 0.885 nan 8.190 nan 0.000 0.481 104 T N 2.777 117.353 114.554 0.037 0.000 2.779 104 T HA 0.762 5.111 4.350 -0.001 0.000 0.280 104 T C -0.792 173.915 174.700 0.011 0.000 0.987 104 T CA -0.707 61.401 62.100 0.014 0.000 0.966 104 T CB 1.536 70.401 68.868 -0.006 0.000 0.933 104 T HN 0.306 nan 8.240 nan 0.000 0.442 105 V N 1.953 121.861 119.914 -0.010 0.000 2.638 105 V HA 0.800 4.919 4.120 -0.001 0.000 0.306 105 V C 0.002 176.071 176.094 -0.043 0.000 1.052 105 V CA -1.142 61.126 62.300 -0.054 0.000 0.885 105 V CB 1.711 33.474 31.823 -0.101 0.000 0.999 105 V HN 1.287 nan 8.190 nan 0.000 0.424 106 A N 5.554 128.338 122.820 -0.060 0.000 2.304 106 A HA 0.881 5.201 4.320 -0.001 0.000 0.323 106 A C -0.776 176.756 177.584 -0.086 0.000 1.195 106 A CA -0.503 51.504 52.037 -0.051 0.000 0.826 106 A CB 0.677 19.619 19.000 -0.097 0.000 1.184 106 A HN 0.825 nan 8.150 nan 0.000 0.496 107 L N 4.185 125.384 121.223 -0.039 0.000 2.277 107 L HA 0.350 4.690 4.340 -0.001 0.000 0.284 107 L C -0.740 176.057 176.870 -0.121 0.000 1.028 107 L CA -0.555 54.262 54.840 -0.038 0.000 0.835 107 L CB 0.950 43.037 42.059 0.047 0.000 1.215 107 L HN 0.502 nan 8.230 nan 0.000 0.425 108 I N 4.229 124.678 120.570 -0.202 0.000 2.287 108 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 108 I C 0.977 177.036 176.117 -0.097 0.000 1.069 108 I CA -0.037 61.079 61.300 -0.306 0.000 1.237 108 I CB 0.508 38.381 38.000 -0.211 0.000 1.418 108 I HN 0.684 nan 8.210 nan 0.000 0.481 109 N N 4.539 123.238 118.700 -0.001 0.000 2.305 109 N HA 0.009 4.749 4.740 -0.001 0.000 0.179 109 N C 0.780 176.244 175.510 -0.078 0.000 1.019 109 N CA 0.509 53.546 53.050 -0.022 0.000 0.869 109 N CB 0.467 38.953 38.487 -0.002 0.000 1.000 109 N HN 0.482 nan 8.380 nan 0.000 0.431 110 G N -0.586 108.151 108.800 -0.106 0.000 3.257 110 G HA2 0.455 4.414 3.960 -0.001 0.000 0.205 110 G HA3 0.455 4.414 3.960 -0.001 0.000 0.205 110 G C -1.167 173.576 174.900 -0.262 0.000 1.234 110 G CA -0.527 44.462 45.100 -0.184 0.000 0.918 110 G HN 0.274 nan 8.290 nan 0.000 0.602 111 Y N -0.641 119.517 120.300 -0.237 0.000 2.457 111 Y HA 0.586 5.136 4.550 -0.001 0.000 0.341 111 Y C 0.091 175.718 175.900 -0.454 0.000 1.240 111 Y CA -1.283 56.534 58.100 -0.471 0.000 1.437 111 Y CB 0.739 38.859 38.460 -0.566 0.000 1.328 111 Y HN 0.592 nan 8.280 nan 0.000 0.588 112 A N 3.531 126.155 122.820 -0.326 0.000 2.499 112 A HA 0.574 4.893 4.320 -0.001 0.000 0.280 112 A C -1.972 175.694 177.584 0.137 0.000 1.135 112 A CA -0.660 51.364 52.037 -0.021 0.000 0.744 112 A CB -0.100 18.971 19.000 0.120 0.000 1.213 112 A HN 0.621 nan 8.150 nan 0.000 0.434 113 Y N 1.276 121.697 120.300 0.202 0.000 2.387 113 Y HA 0.617 5.167 4.550 -0.001 0.000 0.336 113 Y C 1.411 177.398 175.900 0.145 0.000 1.067 113 Y CA -0.122 58.045 58.100 0.112 0.000 1.114 113 Y CB 1.217 39.697 38.460 0.033 0.000 1.208 113 Y HN 1.327 nan 8.280 nan 0.000 0.458 114 G N 1.882 110.842 108.800 0.267 0.000 2.661 114 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.327 114 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.327 114 G C 1.404 176.488 174.900 0.307 0.000 1.320 114 G CA 0.625 45.816 45.100 0.152 0.000 0.997 114 G HN 1.219 nan 8.290 nan 0.000 0.543 115 G N 0.369 109.332 108.800 0.271 0.000 2.498 115 G HA2 0.211 4.171 3.960 -0.001 0.000 0.219 115 G HA3 0.211 4.171 3.960 -0.001 0.000 0.219 115 G C 1.804 176.851 174.900 0.244 0.000 1.119 115 G CA 1.659 46.918 45.100 0.265 0.000 0.766 115 G HN 1.698 nan 8.290 nan 0.000 0.552 116 G N 0.246 109.204 108.800 0.264 0.000 2.450 116 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.220 116 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.220 116 G C 1.479 176.654 174.900 0.459 0.000 1.130 116 G CA 1.007 46.285 45.100 0.296 0.000 0.760 116 G HN 0.407 nan 8.290 nan 0.000 0.557 117 F N 1.483 121.601 119.950 0.279 0.000 2.317 117 F HA 0.210 4.737 4.527 -0.001 0.000 0.290 117 F C 2.214 178.132 175.800 0.197 0.000 1.075 117 F CA 0.579 58.732 58.000 0.256 0.000 1.380 117 F CB -0.171 39.022 39.000 0.322 0.000 1.093 117 F HN -0.007 nan 8.300 nan 0.000 0.524 118 N N 0.699 119.456 118.700 0.096 0.000 2.166 118 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 118 N C 1.995 177.423 175.510 -0.138 0.000 1.019 118 N CA 1.661 54.681 53.050 -0.050 0.000 0.856 118 N CB -0.510 38.107 38.487 0.216 0.000 0.993 118 N HN 0.371 nan 8.380 nan 0.000 0.426 119 M N -0.047 119.540 119.600 -0.022 0.000 2.144 119 M HA -0.099 4.381 4.480 -0.001 0.000 0.260 119 M C 1.336 177.547 176.300 -0.150 0.000 1.067 119 M CA 1.223 56.504 55.300 -0.032 0.000 1.095 119 M CB -0.194 32.443 32.600 0.061 0.000 1.365 119 M HN 0.073 nan 8.290 nan 0.000 0.406 120 M N -0.264 119.213 119.600 -0.204 0.000 2.630 120 M HA -0.016 4.464 4.480 -0.001 0.000 0.254 120 M C 1.802 177.858 176.300 -0.407 0.000 1.092 120 M CA 0.982 56.135 55.300 -0.245 0.000 1.087 120 M CB -1.034 31.440 32.600 -0.210 0.000 1.453 120 M HN 0.329 nan 8.290 nan 0.000 0.509 121 L N -0.206 120.662 121.223 -0.592 0.000 2.456 121 L HA -0.092 4.248 4.340 -0.001 0.000 0.224 121 L C 2.404 178.771 176.870 -0.839 0.000 1.148 121 L CA 0.460 54.903 54.840 -0.662 0.000 0.825 121 L CB -0.784 40.893 42.059 -0.637 0.000 0.937 121 L HN 0.249 nan 8.230 nan 0.000 0.450 122 A N -1.160 121.205 122.820 -0.759 0.000 2.168 122 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 122 A C 1.218 178.773 177.584 -0.049 0.000 1.152 122 A CA 0.109 51.943 52.037 -0.338 0.000 0.716 122 A CB -0.600 18.377 19.000 -0.040 0.000 0.794 122 A HN 0.426 nan 8.150 nan 0.000 0.465 123 C N 0.285 119.513 119.300 -0.120 0.000 2.595 123 C HA 0.202 4.662 4.460 -0.001 0.000 0.384 123 C C 1.422 176.391 174.990 -0.034 0.000 1.289 123 C CA -0.464 58.519 59.018 -0.058 0.000 2.372 123 C CB 0.363 28.062 27.740 -0.069 0.000 2.593 123 C HN 0.589 nan 8.230 nan 0.000 0.639 124 D N 0.069 120.460 120.400 -0.014 0.000 2.178 124 D HA -0.021 4.619 4.640 -0.001 0.000 0.202 124 D C 0.896 177.208 176.300 0.019 0.000 0.974 124 D CA 1.351 55.358 54.000 0.012 0.000 0.841 124 D CB 0.157 40.980 40.800 0.037 0.000 0.953 124 D HN 0.517 nan 8.370 nan 0.000 0.478 125 R N -0.524 119.968 120.500 -0.014 0.000 2.604 125 R HA 0.413 4.753 4.340 -0.001 0.000 0.270 125 R C -1.473 174.778 176.300 -0.082 0.000 1.052 125 R CA -0.659 55.412 56.100 -0.049 0.000 0.902 125 R CB 1.467 31.707 30.300 -0.100 0.000 1.233 125 R HN -0.270 nan 8.270 nan 0.000 0.455 126 R N 3.525 123.990 120.500 -0.059 0.000 2.439 126 R HA 0.519 4.858 4.340 -0.001 0.000 0.310 126 R C -0.890 175.391 176.300 -0.032 0.000 0.955 126 R CA -0.293 55.783 56.100 -0.040 0.000 0.853 126 R CB 1.524 31.838 30.300 0.023 0.000 1.171 126 R HN 0.450 nan 8.270 nan 0.000 0.449 127 I N 1.859 122.396 120.570 -0.054 0.000 2.465 127 I HA 0.658 4.827 4.170 -0.001 0.000 0.291 127 I C -0.295 175.816 176.117 -0.010 0.000 1.014 127 I CA -0.891 60.383 61.300 -0.043 0.000 1.093 127 I CB 2.166 40.112 38.000 -0.089 0.000 1.267 127 I HN 0.613 nan 8.210 nan 0.000 0.431 128 A N 6.785 129.622 122.820 0.028 0.000 2.356 128 A HA 0.792 5.111 4.320 -0.001 0.000 0.323 128 A C -0.596 177.005 177.584 0.028 0.000 1.119 128 A CA -0.633 51.434 52.037 0.050 0.000 0.790 128 A CB 1.113 20.215 19.000 0.171 0.000 1.273 128 A HN 0.674 nan 8.150 nan 0.000 0.452 129 L N 1.354 122.581 121.223 0.007 0.000 2.439 129 L HA 0.188 4.528 4.340 -0.001 0.000 0.269 129 L C 1.987 178.868 176.870 0.017 0.000 1.179 129 L CA -0.375 54.467 54.840 0.003 0.000 0.828 129 L CB 0.484 42.534 42.059 -0.015 0.000 1.106 129 L HN 1.071 nan 8.230 nan 0.000 0.467 130 R N 2.013 122.525 120.500 0.020 0.000 2.133 130 R HA -0.202 4.137 4.340 -0.001 0.000 0.247 130 R C 2.096 178.411 176.300 0.024 0.000 1.151 130 R CA 2.145 58.263 56.100 0.030 0.000 0.971 130 R CB -0.192 30.122 30.300 0.023 0.000 0.866 130 R HN 0.677 nan 8.270 nan 0.000 0.447 131 R N -0.267 120.234 120.500 0.001 0.000 2.299 131 R HA 0.271 4.610 4.340 -0.001 0.000 0.197 131 R C 0.296 176.567 176.300 -0.048 0.000 0.971 131 R CA 0.499 56.593 56.100 -0.010 0.000 1.030 131 R CB -0.198 30.096 30.300 -0.011 0.000 0.932 131 R HN 0.125 nan 8.270 nan 0.000 0.477 132 A N 2.118 124.887 122.820 -0.085 0.000 2.540 132 A HA 0.157 4.477 4.320 -0.001 0.000 0.239 132 A C -0.312 177.059 177.584 -0.355 0.000 1.061 132 A CA 0.171 52.050 52.037 -0.263 0.000 0.758 132 A CB 0.322 19.138 19.000 -0.306 0.000 0.991 132 A HN 0.184 nan 8.150 nan 0.000 0.502 133 K N 0.685 120.765 120.400 -0.533 0.000 2.328 133 K HA 0.730 5.049 4.320 -0.001 0.000 0.246 133 K C -1.467 174.636 176.600 -0.829 0.000 0.955 133 K CA -0.213 55.814 56.287 -0.433 0.000 0.817 133 K CB 1.772 34.207 32.500 -0.108 0.000 1.208 133 K HN 0.582 nan 8.250 nan 0.000 0.432 134 F N 0.790 120.458 119.950 -0.470 0.000 2.599 134 F HA 0.577 5.103 4.527 -0.001 0.000 0.311 134 F C -0.685 174.737 175.800 -0.630 0.000 1.076 134 F CA -1.127 56.442 58.000 -0.717 0.000 0.937 134 F CB 1.692 39.780 39.000 -1.519 0.000 1.282 134 F HN 0.176 nan 8.300 nan 0.000 0.460 135 L N 2.185 123.391 121.223 -0.028 0.000 2.513 135 L HA 0.558 4.897 4.340 -0.001 0.000 0.261 135 L C -1.605 175.360 176.870 0.158 0.000 0.945 135 L CA -0.327 54.538 54.840 0.043 0.000 0.848 135 L CB 2.154 44.091 42.059 -0.204 0.000 1.334 135 L HN 0.522 nan 8.230 nan 0.000 0.407 136 E N 3.626 123.949 120.200 0.205 0.000 2.267 136 E HA 0.317 4.666 4.350 -0.001 0.000 0.248 136 E C -0.762 175.832 176.600 -0.010 0.000 0.899 136 E CA -0.166 56.306 56.400 0.121 0.000 0.764 136 E CB 1.518 31.427 29.700 0.349 0.000 1.227 136 E HN 0.532 nan 8.360 nan 0.000 0.421 137 N N 1.725 120.263 118.700 -0.269 0.000 2.282 137 N HA 0.139 4.878 4.740 -0.001 0.000 0.240 137 N C 0.431 175.881 175.510 -0.101 0.000 1.182 137 N CA -0.160 52.798 53.050 -0.152 0.000 0.874 137 N CB 0.053 38.428 38.487 -0.185 0.000 1.126 137 N HN 0.185 nan 8.380 nan 0.000 0.516 138 F N -0.316 119.702 119.950 0.112 0.000 2.161 138 F HA -0.113 4.413 4.527 -0.001 0.000 0.300 138 F C 2.374 178.237 175.800 0.104 0.000 1.089 138 F CA 1.261 59.326 58.000 0.108 0.000 1.282 138 F CB -0.603 38.470 39.000 0.121 0.000 1.010 138 F HN 0.325 nan 8.300 nan 0.000 0.485 139 H N 0.591 119.783 119.070 0.202 0.000 2.293 139 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 139 H C 2.012 177.376 175.328 0.060 0.000 1.082 139 H CA 2.025 58.140 56.048 0.112 0.000 1.308 139 H CB -0.104 29.706 29.762 0.080 0.000 1.375 139 H HN 0.113 nan 8.280 nan 0.000 0.495 140 K N -0.459 119.968 120.400 0.044 0.000 2.217 140 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 140 K C 2.126 178.690 176.600 -0.060 0.000 1.051 140 K CA 1.427 57.685 56.287 -0.048 0.000 0.952 140 K CB 0.051 32.549 32.500 -0.004 0.000 0.736 140 K HN 0.377 nan 8.250 nan 0.000 0.453 141 M N -0.449 119.141 119.600 -0.018 0.000 2.394 141 M HA 0.024 4.504 4.480 -0.001 0.000 0.264 141 M C 1.054 177.332 176.300 -0.036 0.000 1.073 141 M CA 1.113 56.401 55.300 -0.021 0.000 1.111 141 M CB 0.132 32.743 32.600 0.019 0.000 1.401 141 M HN 0.396 nan 8.290 nan 0.000 0.448 142 G N 2.434 111.217 108.800 -0.029 0.000 2.160 142 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 142 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 142 G C 0.075 174.981 174.900 0.011 0.000 1.022 142 G CA 0.485 45.559 45.100 -0.045 0.000 0.741 142 G HN 0.622 nan 8.290 nan 0.000 0.508 143 I N -2.362 118.274 120.570 0.111 0.000 3.023 143 I HA 0.903 5.073 4.170 -0.001 0.000 0.312 143 I C 0.480 176.711 176.117 0.189 0.000 1.056 143 I CA -0.763 60.646 61.300 0.182 0.000 1.033 143 I CB 2.040 40.225 38.000 0.310 0.000 1.233 143 I HN 0.221 nan 8.210 nan 0.000 0.462 144 S N 1.310 117.083 115.700 0.122 0.000 2.672 144 S HA 0.642 5.112 4.470 -0.001 0.000 0.276 144 S C -2.675 171.770 174.600 -0.260 0.000 1.207 144 S CA -1.316 56.867 58.200 -0.027 0.000 1.002 144 S CB 0.595 63.791 63.200 -0.007 0.000 0.998 144 S HN 0.533 nan 8.310 nan 0.000 0.542 145 P HA 0.358 nan 4.420 nan 0.000 0.275 145 P C -0.816 176.262 177.300 -0.370 0.000 1.227 145 P CA -0.124 62.362 63.100 -1.023 0.000 0.781 145 P CB 0.492 31.756 31.700 -0.727 0.000 0.906 146 D N 1.488 121.778 120.400 -0.184 0.000 2.758 146 D HA 0.246 4.885 4.640 -0.001 0.000 0.279 146 D C 0.186 176.545 176.300 0.098 0.000 1.111 146 D CA -0.824 53.184 54.000 0.013 0.000 1.109 146 D CB 0.104 40.949 40.800 0.076 0.000 1.428 146 D HN 0.229 nan 8.370 nan 0.000 0.586 147 L N -0.213 121.065 121.223 0.093 0.000 3.737 147 L HA -0.188 4.152 4.340 -0.001 0.000 0.418 147 L C 1.249 178.208 176.870 0.148 0.000 1.216 147 L CA 0.648 55.554 54.840 0.109 0.000 0.915 147 L CB -2.168 39.977 42.059 0.142 0.000 1.834 147 L HN 1.022 nan 8.230 nan 0.000 0.943 148 G N -1.926 106.949 108.800 0.125 0.000 2.199 148 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 148 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 148 G C 1.016 176.090 174.900 0.291 0.000 0.982 148 G CA 0.716 45.939 45.100 0.205 0.000 0.632 148 G HN 0.962 nan 8.290 nan 0.000 0.529 149 A N 0.931 123.875 122.820 0.208 0.000 1.940 149 A HA 0.149 4.468 4.320 -0.001 0.000 0.219 149 A C 2.686 180.331 177.584 0.102 0.000 1.176 149 A CA 2.823 54.976 52.037 0.194 0.000 0.631 149 A CB -0.758 18.329 19.000 0.145 0.000 0.814 149 A HN 1.787 nan 8.150 nan 0.000 0.446 150 S N -2.194 113.519 115.700 0.022 0.000 2.453 150 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 150 S C 1.786 176.391 174.600 0.009 0.000 1.005 150 S CA 1.223 59.419 58.200 -0.006 0.000 0.949 150 S CB -0.575 62.605 63.200 -0.033 0.000 0.774 150 S HN 0.654 nan 8.310 nan 0.000 0.510 151 Y N 0.916 121.132 120.300 -0.140 0.000 2.230 151 Y HA 0.236 4.786 4.550 -0.001 0.000 0.294 151 Y C 1.596 177.324 175.900 -0.286 0.000 1.120 151 Y CA 0.898 58.819 58.100 -0.298 0.000 1.129 151 Y CB -0.312 37.812 38.460 -0.560 0.000 1.040 151 Y HN 0.221 nan 8.280 nan 0.000 0.519 152 F N -0.001 119.986 119.950 0.061 0.000 2.149 152 F HA -0.111 4.416 4.527 -0.001 0.000 0.294 152 F C 2.169 177.949 175.800 -0.033 0.000 1.095 152 F CA 1.210 59.213 58.000 0.004 0.000 1.276 152 F CB -0.876 38.180 39.000 0.092 0.000 1.023 152 F HN -0.008 nan 8.300 nan 0.000 0.480 153 L N 0.484 121.818 121.223 0.185 0.000 1.990 153 L HA -0.201 4.138 4.340 -0.001 0.000 0.213 153 L C -0.271 176.621 176.870 0.038 0.000 1.072 153 L CA 1.657 56.566 54.840 0.114 0.000 0.755 153 L CB -2.148 39.974 42.059 0.105 0.000 0.889 153 L HN 0.080 nan 8.230 nan 0.000 0.432 154 P HA -0.127 nan 4.420 nan 0.000 0.221 154 P C 1.351 178.631 177.300 -0.034 0.000 1.150 154 P CA 1.330 64.428 63.100 -0.004 0.000 0.800 154 P CB -0.080 31.641 31.700 0.034 0.000 0.787 155 R N -0.672 119.766 120.500 -0.102 0.000 2.115 155 R HA 0.056 4.396 4.340 -0.001 0.000 0.226 155 R C 2.423 178.717 176.300 -0.010 0.000 1.100 155 R CA 0.978 57.014 56.100 -0.108 0.000 0.980 155 R CB -0.490 29.657 30.300 -0.254 0.000 0.875 155 R HN 0.251 nan 8.270 nan 0.000 0.445 156 I N 0.109 120.700 120.570 0.035 0.000 2.429 156 I HA -0.098 4.071 4.170 -0.001 0.000 0.247 156 I C 2.098 178.236 176.117 0.034 0.000 1.099 156 I CA 0.963 62.300 61.300 0.061 0.000 1.422 156 I CB 0.089 38.151 38.000 0.104 0.000 1.112 156 I HN 0.136 nan 8.210 nan 0.000 0.430 157 I N -1.789 118.795 120.570 0.024 0.000 4.057 157 I HA 0.526 4.696 4.170 -0.001 0.000 0.334 157 I C 0.698 176.811 176.117 -0.007 0.000 1.308 157 I CA -0.058 61.241 61.300 -0.000 0.000 1.125 157 I CB 0.400 38.389 38.000 -0.019 0.000 1.034 157 I HN 0.174 nan 8.210 nan 0.000 0.401 158 G N 1.264 110.067 108.800 0.005 0.000 2.675 158 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.686 158 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.686 158 G C -0.346 174.576 174.900 0.037 0.000 1.215 158 G CA 0.015 45.130 45.100 0.025 0.000 0.777 158 G HN 0.343 nan 8.290 nan 0.000 0.638 159 Y N 0.837 121.114 120.300 -0.038 0.000 2.133 159 Y HA -0.026 4.524 4.550 -0.001 0.000 0.287 159 Y C 2.681 178.562 175.900 -0.032 0.000 1.134 159 Y CA 2.832 60.910 58.100 -0.037 0.000 1.133 159 Y CB -0.108 38.329 38.460 -0.038 0.000 0.987 159 Y HN 0.737 nan 8.280 nan 0.000 0.502 160 E N 0.250 120.473 120.200 0.039 0.000 2.085 160 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 160 E C 2.071 178.584 176.600 -0.145 0.000 0.994 160 E CA 1.962 58.329 56.400 -0.054 0.000 0.801 160 E CB -0.245 29.481 29.700 0.044 0.000 0.743 160 E HN 0.574 nan 8.360 nan 0.000 0.453 161 Q N -0.412 119.327 119.800 -0.101 0.000 2.119 161 Q HA -0.075 4.265 4.340 -0.001 0.000 0.201 161 Q C 2.174 178.086 176.000 -0.146 0.000 0.972 161 Q CA 1.773 57.511 55.803 -0.110 0.000 0.847 161 Q CB -0.297 28.394 28.738 -0.079 0.000 0.903 161 Q HN 0.204 nan 8.270 nan 0.000 0.433 162 T N 0.414 114.866 114.554 -0.170 0.000 2.708 162 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 162 T C 1.651 176.224 174.700 -0.212 0.000 1.037 162 T CA 1.107 63.109 62.100 -0.164 0.000 1.146 162 T CB -0.087 68.688 68.868 -0.156 0.000 0.865 162 T HN 0.165 nan 8.240 nan 0.000 0.435 163 M N 1.627 121.014 119.600 -0.354 0.000 2.108 163 M HA -0.078 4.401 4.480 -0.001 0.000 0.261 163 M C 2.225 178.403 176.300 -0.203 0.000 1.066 163 M CA 1.232 56.346 55.300 -0.311 0.000 1.107 163 M CB -1.329 31.026 32.600 -0.408 0.000 1.356 163 M HN 0.323 nan 8.290 nan 0.000 0.406 164 N N 0.412 119.005 118.700 -0.178 0.000 2.188 164 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 164 N C 1.788 177.218 175.510 -0.133 0.000 1.018 164 N CA 0.813 53.778 53.050 -0.142 0.000 0.858 164 N CB 0.140 38.556 38.487 -0.117 0.000 0.989 164 N HN 0.151 nan 8.380 nan 0.000 0.426 165 L N 1.593 122.736 121.223 -0.133 0.000 2.046 165 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 165 L C 2.149 178.989 176.870 -0.050 0.000 1.077 165 L CA 1.317 56.083 54.840 -0.123 0.000 0.747 165 L CB -0.472 41.502 42.059 -0.142 0.000 0.896 165 L HN 0.171 nan 8.230 nan 0.000 0.432 166 L N -1.494 119.707 121.223 -0.037 0.000 2.093 166 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 166 L C 2.465 179.280 176.870 -0.092 0.000 1.085 166 L CA 0.921 55.778 54.840 0.028 0.000 0.755 166 L CB -0.499 41.596 42.059 0.060 0.000 0.904 166 L HN 0.294 nan 8.230 nan 0.000 0.435 167 L N -0.454 120.627 121.223 -0.236 0.000 2.083 167 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 167 L C 2.486 179.228 176.870 -0.213 0.000 1.083 167 L CA 1.326 55.906 54.840 -0.433 0.000 0.752 167 L CB -0.382 41.482 42.059 -0.325 0.000 0.899 167 L HN 0.331 nan 8.230 nan 0.000 0.433 168 E N -0.062 120.075 120.200 -0.105 0.000 2.112 168 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 168 E C 1.303 177.910 176.600 0.011 0.000 0.979 168 E CA 0.556 56.931 56.400 -0.041 0.000 0.814 168 E CB -0.088 29.587 29.700 -0.042 0.000 0.762 168 E HN 0.523 nan 8.360 nan 0.000 0.460 169 G N 2.654 111.475 108.800 0.036 0.000 2.390 169 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.299 169 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.299 169 G C -0.223 174.716 174.900 0.064 0.000 1.002 169 G CA 0.721 45.864 45.100 0.071 0.000 0.979 169 G HN 0.120 nan 8.290 nan 0.000 0.513 170 K N -0.733 119.729 120.400 0.102 0.000 2.123 170 K HA 0.540 4.859 4.320 -0.001 0.000 0.259 170 K C 0.780 177.491 176.600 0.185 0.000 0.960 170 K CA -1.006 55.344 56.287 0.105 0.000 0.872 170 K CB 1.630 34.186 32.500 0.093 0.000 1.079 170 K HN 0.147 nan 8.250 nan 0.000 0.440 171 L N 4.245 125.515 121.223 0.078 0.000 2.513 171 L HA 0.048 4.387 4.340 -0.001 0.000 0.272 171 L C -0.306 176.665 176.870 0.168 0.000 1.187 171 L CA 0.188 55.056 54.840 0.047 0.000 0.895 171 L CB -0.322 41.722 42.059 -0.024 0.000 1.147 171 L HN 0.492 nan 8.230 nan 0.000 0.483 172 F N 0.720 120.730 119.950 0.100 0.000 2.579 172 F HA 0.755 5.281 4.527 -0.001 0.000 0.324 172 F C 0.291 176.200 175.800 0.183 0.000 1.058 172 F CA -1.051 57.009 58.000 0.100 0.000 0.944 172 F CB 0.814 39.846 39.000 0.054 0.000 1.245 172 F HN 0.392 nan 8.300 nan 0.000 0.477 173 T N -1.743 112.998 114.554 0.312 0.000 2.847 173 T HA 0.279 4.629 4.350 -0.001 0.000 0.279 173 T C 1.147 176.025 174.700 0.296 0.000 0.984 173 T CA -0.014 62.221 62.100 0.226 0.000 0.988 173 T CB 1.145 70.104 68.868 0.151 0.000 1.040 173 T HN 0.935 nan 8.240 nan 0.000 0.528 174 S N 0.161 116.029 115.700 0.280 0.000 2.383 174 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 174 S C 1.710 176.377 174.600 0.111 0.000 1.030 174 S CA 0.886 59.241 58.200 0.259 0.000 1.002 174 S CB -0.685 62.640 63.200 0.207 0.000 0.829 174 S HN 0.725 nan 8.310 nan 0.000 0.467 175 E N 1.307 121.568 120.200 0.101 0.000 2.085 175 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 175 E C 2.152 178.785 176.600 0.054 0.000 0.994 175 E CA 1.595 58.033 56.400 0.064 0.000 0.801 175 E CB -0.393 29.341 29.700 0.057 0.000 0.743 175 E HN 0.740 nan 8.360 nan 0.000 0.453 176 E N 0.675 120.932 120.200 0.095 0.000 2.072 176 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 176 E C 1.849 178.462 176.600 0.022 0.000 0.985 176 E CA 1.353 57.794 56.400 0.068 0.000 0.801 176 E CB -0.256 29.522 29.700 0.130 0.000 0.750 176 E HN 0.178 nan 8.360 nan 0.000 0.452 177 A N 0.482 123.334 122.820 0.054 0.000 1.933 177 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 177 A C 2.188 179.715 177.584 -0.095 0.000 1.175 177 A CA 1.496 53.463 52.037 -0.118 0.000 0.628 177 A CB -0.793 17.800 19.000 -0.678 0.000 0.814 177 A HN 0.392 nan 8.150 nan 0.000 0.444 178 L N -0.136 121.057 121.223 -0.051 0.000 2.017 178 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 178 L C 2.466 179.327 176.870 -0.015 0.000 1.073 178 L CA 2.407 57.235 54.840 -0.020 0.000 0.745 178 L CB -0.598 41.462 42.059 0.002 0.000 0.894 178 L HN 0.464 nan 8.230 nan 0.000 0.432 179 R N -0.690 119.801 120.500 -0.016 0.000 2.105 179 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 179 R C 2.209 178.492 176.300 -0.029 0.000 1.135 179 R CA 1.779 57.867 56.100 -0.019 0.000 0.967 179 R CB -0.327 29.960 30.300 -0.021 0.000 0.861 179 R HN 0.461 nan 8.270 nan 0.000 0.442 180 L N -0.976 120.218 121.223 -0.048 0.000 2.291 180 L HA 0.071 4.411 4.340 -0.001 0.000 0.214 180 L C 1.480 178.338 176.870 -0.019 0.000 1.120 180 L CA 0.889 55.697 54.840 -0.054 0.000 0.799 180 L CB -0.015 41.983 42.059 -0.102 0.000 0.925 180 L HN 0.646 nan 8.230 nan 0.000 0.446 181 G N -0.598 108.198 108.800 -0.007 0.000 2.175 181 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 181 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 181 G C 0.838 175.761 174.900 0.040 0.000 0.982 181 G CA 0.303 45.413 45.100 0.016 0.000 0.641 181 G HN 0.263 nan 8.290 nan 0.000 0.527 182 L N -0.385 120.866 121.223 0.047 0.000 2.083 182 L HA 0.159 4.498 4.340 -0.001 0.000 0.209 182 L C 1.378 178.346 176.870 0.165 0.000 1.083 182 L CA 0.915 55.841 54.840 0.143 0.000 0.752 182 L CB -0.262 41.917 42.059 0.199 0.000 0.899 182 L HN 0.236 nan 8.230 nan 0.000 0.433 183 I N -1.255 119.346 120.570 0.052 0.000 2.797 183 I HA 0.153 4.322 4.170 -0.001 0.000 0.307 183 I C 0.456 176.585 176.117 0.020 0.000 1.033 183 I CA -0.270 61.059 61.300 0.047 0.000 1.071 183 I CB 1.769 39.774 38.000 0.009 0.000 1.255 183 I HN -0.056 nan 8.210 nan 0.000 0.445 184 Q N 1.478 121.286 119.800 0.013 0.000 2.391 184 Q HA 0.109 4.449 4.340 -0.001 0.000 0.211 184 Q C -0.465 175.538 176.000 0.005 0.000 0.908 184 Q CA 0.542 56.350 55.803 0.008 0.000 0.920 184 Q CB 0.610 29.349 28.738 0.002 0.000 1.056 184 Q HN 0.730 nan 8.270 nan 0.000 0.523 185 E N -1.427 118.773 120.200 0.000 0.000 2.409 185 E HA 0.443 4.792 4.350 -0.001 0.000 0.280 185 E C -1.201 175.405 176.600 0.010 0.000 1.079 185 E CA -0.643 55.760 56.400 0.004 0.000 0.840 185 E CB 0.822 30.522 29.700 -0.001 0.000 1.309 185 E HN -0.079 nan 8.360 nan 0.000 0.447 186 I N 0.930 121.509 120.570 0.016 0.000 2.509 186 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 186 I C -0.720 175.407 176.117 0.016 0.000 1.020 186 I CA -0.994 60.320 61.300 0.023 0.000 1.088 186 I CB 1.765 39.784 38.000 0.032 0.000 1.267 186 I HN 0.587 nan 8.210 nan 0.000 0.430 187 C N 4.456 123.765 119.300 0.014 0.000 2.411 187 C HA 0.273 4.733 4.460 -0.001 0.000 0.330 187 C C 1.623 176.620 174.990 0.012 0.000 1.224 187 C CA -0.610 58.415 59.018 0.012 0.000 1.770 187 C CB 1.491 29.236 27.740 0.008 0.000 2.297 187 C HN 0.755 nan 8.230 nan 0.000 0.507 188 E N 1.581 121.788 120.200 0.012 0.000 2.152 188 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 188 E C 0.285 176.889 176.600 0.006 0.000 0.983 188 E CA 1.101 57.507 56.400 0.011 0.000 0.818 188 E CB 0.031 29.738 29.700 0.011 0.000 0.758 188 E HN 0.903 nan 8.360 nan 0.000 0.467 189 N N -1.481 117.222 118.700 0.005 0.000 3.020 189 N HA 0.060 4.799 4.740 -0.001 0.000 0.248 189 N C 0.115 175.624 175.510 -0.001 0.000 1.480 189 N CA -0.673 52.377 53.050 -0.000 0.000 0.874 189 N CB 1.136 39.623 38.487 0.000 0.000 1.433 189 N HN -0.279 nan 8.380 nan 0.000 0.530 190 K N -0.837 119.559 120.400 -0.006 0.000 2.103 190 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 190 K C 1.124 177.723 176.600 -0.002 0.000 1.048 190 K CA 1.473 57.755 56.287 -0.007 0.000 0.930 190 K CB -0.041 32.450 32.500 -0.016 0.000 0.716 190 K HN 0.506 nan 8.250 nan 0.000 0.444 191 Q N 0.645 120.444 119.800 -0.001 0.000 2.050 191 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 191 Q C 1.998 178.004 176.000 0.009 0.000 0.980 191 Q CA 1.626 57.430 55.803 0.002 0.000 0.840 191 Q CB -0.146 28.592 28.738 0.001 0.000 0.898 191 Q HN 0.531 nan 8.270 nan 0.000 0.424 192 E N 0.369 120.574 120.200 0.009 0.000 2.077 192 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 192 E C 2.083 178.694 176.600 0.018 0.000 0.989 192 E CA 0.795 57.203 56.400 0.014 0.000 0.800 192 E CB -0.035 29.673 29.700 0.012 0.000 0.746 192 E HN 0.160 nan 8.360 nan 0.000 0.452 193 L N 1.382 122.613 121.223 0.014 0.000 2.046 193 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 193 L C 2.483 179.371 176.870 0.029 0.000 1.077 193 L CA 1.952 56.801 54.840 0.017 0.000 0.747 193 L CB -0.583 41.483 42.059 0.011 0.000 0.896 193 L HN 0.194 nan 8.230 nan 0.000 0.432 194 Q N -0.881 118.935 119.800 0.026 0.000 2.096 194 Q HA -0.292 4.048 4.340 -0.001 0.000 0.204 194 Q C 2.145 178.173 176.000 0.046 0.000 0.982 194 Q CA 1.988 57.812 55.803 0.034 0.000 0.850 194 Q CB -0.035 28.712 28.738 0.015 0.000 0.901 194 Q HN 0.617 nan 8.270 nan 0.000 0.422 195 E N 0.190 120.413 120.200 0.038 0.000 2.072 195 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 195 E C 1.863 178.498 176.600 0.059 0.000 0.985 195 E CA 1.280 57.706 56.400 0.043 0.000 0.801 195 E CB -0.138 29.581 29.700 0.032 0.000 0.750 195 E HN 0.119 nan 8.360 nan 0.000 0.452 196 R N 0.138 120.670 120.500 0.054 0.000 2.083 196 R HA -0.081 4.258 4.340 -0.001 0.000 0.237 196 R C 2.153 178.514 176.300 0.102 0.000 1.137 196 R CA 1.873 58.013 56.100 0.066 0.000 0.951 196 R CB -1.014 29.310 30.300 0.040 0.000 0.851 196 R HN 0.206 nan 8.270 nan 0.000 0.434 197 V N 1.615 121.583 119.914 0.091 0.000 2.343 197 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 197 V C 2.481 178.685 176.094 0.183 0.000 1.051 197 V CA 2.237 64.616 62.300 0.133 0.000 1.036 197 V CB -0.668 31.230 31.823 0.125 0.000 0.654 197 V HN 0.478 nan 8.190 nan 0.000 0.451 198 K N 0.462 120.946 120.400 0.141 0.000 2.020 198 K HA -0.270 4.050 4.320 -0.001 0.000 0.212 198 K C 2.005 178.677 176.600 0.120 0.000 1.050 198 K CA 2.216 58.580 56.287 0.128 0.000 0.929 198 K CB -0.266 32.286 32.500 0.088 0.000 0.714 198 K HN 0.455 nan 8.250 nan 0.000 0.443 199 N N -0.118 118.648 118.700 0.111 0.000 2.188 199 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 199 N C 1.698 177.272 175.510 0.106 0.000 1.018 199 N CA 1.198 54.302 53.050 0.090 0.000 0.858 199 N CB -0.505 38.030 38.487 0.079 0.000 0.989 199 N HN 0.341 nan 8.380 nan 0.000 0.426 200 Y N 1.691 122.007 120.300 0.027 0.000 2.200 200 Y HA -0.031 4.519 4.550 -0.001 0.000 0.290 200 Y C 2.175 178.082 175.900 0.013 0.000 1.137 200 Y CA 1.263 59.374 58.100 0.018 0.000 1.163 200 Y CB -0.288 38.187 38.460 0.024 0.000 0.988 200 Y HN -0.054 nan 8.280 nan 0.000 0.518 201 L N 0.472 121.805 121.223 0.183 0.000 2.141 201 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 201 L C 2.589 179.443 176.870 -0.027 0.000 1.094 201 L CA 1.593 56.499 54.840 0.110 0.000 0.763 201 L CB -0.577 41.620 42.059 0.231 0.000 0.908 201 L HN 0.194 nan 8.230 nan 0.000 0.437 202 K N 0.794 121.191 120.400 -0.004 0.000 2.057 202 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 202 K C 2.136 178.665 176.600 -0.118 0.000 1.049 202 K CA 1.444 57.708 56.287 -0.039 0.000 0.931 202 K CB -0.048 32.452 32.500 0.000 0.000 0.714 202 K HN 0.259 nan 8.250 nan 0.000 0.440 203 A N 0.814 123.545 122.820 -0.150 0.000 1.902 203 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 203 A C 2.248 179.675 177.584 -0.261 0.000 1.181 203 A CA 1.611 53.533 52.037 -0.192 0.000 0.623 203 A CB -0.634 18.237 19.000 -0.215 0.000 0.818 203 A HN 0.177 nan 8.150 nan 0.000 0.443 204 V N 1.145 120.840 119.914 -0.365 0.000 2.332 204 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 204 V C 2.954 178.767 176.094 -0.469 0.000 1.055 204 V CA 2.399 64.465 62.300 -0.391 0.000 1.038 204 V CB -1.091 30.512 31.823 -0.366 0.000 0.651 204 V HN 0.818 nan 8.190 nan 0.000 0.450 205 S N 0.053 115.404 115.700 -0.583 0.000 2.447 205 S HA -0.189 4.280 4.470 -0.001 0.000 0.233 205 S C 1.623 176.088 174.600 -0.225 0.000 1.006 205 S CA 1.331 59.186 58.200 -0.575 0.000 0.957 205 S CB -0.529 62.477 63.200 -0.324 0.000 0.773 205 S HN 0.746 nan 8.310 nan 0.000 0.507 206 E N 1.419 121.516 120.200 -0.171 0.000 2.478 206 E HA 0.123 4.472 4.350 -0.001 0.000 0.198 206 E C 1.173 177.737 176.600 -0.059 0.000 1.046 206 E CA 0.299 56.645 56.400 -0.089 0.000 0.870 206 E CB -0.172 29.480 29.700 -0.080 0.000 0.818 206 E HN 0.694 nan 8.360 nan 0.000 0.527 207 G N 0.258 109.012 108.800 -0.078 0.000 2.537 207 G HA2 0.200 4.159 3.960 -0.001 0.000 0.297 207 G HA3 0.200 4.159 3.960 -0.001 0.000 0.297 207 G C -1.399 173.551 174.900 0.084 0.000 1.310 207 G CA -0.470 44.622 45.100 -0.012 0.000 1.027 207 G HN 0.080 nan 8.290 nan 0.000 0.505 208 Y N 0.370 120.645 120.300 -0.042 0.000 2.334 208 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 208 Y C 1.092 176.986 175.900 -0.009 0.000 0.960 208 Y CA -0.941 57.147 58.100 -0.020 0.000 1.164 208 Y CB 1.502 39.953 38.460 -0.017 0.000 1.155 208 Y HN 0.178 nan 8.280 nan 0.000 0.478 209 V N 7.845 127.583 119.914 -0.294 0.000 2.250 209 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 209 V C -1.018 174.864 176.094 -0.355 0.000 1.060 209 V CA 2.598 64.738 62.300 -0.267 0.000 1.030 209 V CB -1.349 30.361 31.823 -0.188 0.000 0.643 209 V HN 0.652 nan 8.190 nan 0.000 0.445 210 P HA -0.080 nan 4.420 nan 0.000 0.218 210 P C 1.568 178.746 177.300 -0.202 0.000 1.149 210 P CA 1.739 64.599 63.100 -0.400 0.000 0.817 210 P CB -0.122 31.293 31.700 -0.475 0.000 0.785 211 A N -0.784 121.947 122.820 -0.148 0.000 1.929 211 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 211 A C 2.153 179.731 177.584 -0.011 0.000 1.176 211 A CA 1.104 53.160 52.037 0.032 0.000 0.628 211 A CB -1.498 17.607 19.000 0.174 0.000 0.816 211 A HN 0.092 nan 8.150 nan 0.000 0.444 212 I N -0.136 120.408 120.570 -0.043 0.000 2.226 212 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 212 I C 2.958 179.048 176.117 -0.045 0.000 1.100 212 I CA 1.102 62.379 61.300 -0.039 0.000 1.374 212 I CB -0.252 37.722 38.000 -0.043 0.000 1.057 212 I HN 0.357 nan 8.210 nan 0.000 0.413 213 A N 0.602 123.383 122.820 -0.064 0.000 1.877 213 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 213 A C 2.541 180.101 177.584 -0.042 0.000 1.186 213 A CA 1.796 53.799 52.037 -0.057 0.000 0.620 213 A CB -0.902 18.057 19.000 -0.068 0.000 0.822 213 A HN 0.422 nan 8.150 nan 0.000 0.443 214 A N -1.006 121.793 122.820 -0.034 0.000 1.902 214 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 214 A C 2.308 179.885 177.584 -0.012 0.000 1.181 214 A CA 2.363 54.390 52.037 -0.016 0.000 0.623 214 A CB -1.284 17.715 19.000 -0.001 0.000 0.818 214 A HN 0.434 nan 8.150 nan 0.000 0.443 215 T N -0.021 114.526 114.554 -0.012 0.000 2.708 215 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 215 T C 1.942 176.630 174.700 -0.019 0.000 1.037 215 T CA 1.713 63.807 62.100 -0.010 0.000 1.146 215 T CB -0.201 68.662 68.868 -0.008 0.000 0.865 215 T HN 0.545 nan 8.240 nan 0.000 0.435 216 K N 0.934 121.313 120.400 -0.034 0.000 2.057 216 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 216 K C 2.421 178.988 176.600 -0.056 0.000 1.049 216 K CA 1.088 57.342 56.287 -0.056 0.000 0.931 216 K CB -0.146 32.308 32.500 -0.077 0.000 0.714 216 K HN 0.242 nan 8.250 nan 0.000 0.440 217 K N 1.385 121.762 120.400 -0.039 0.000 2.063 217 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 217 K C 2.108 178.704 176.600 -0.006 0.000 1.048 217 K CA 1.166 57.439 56.287 -0.023 0.000 0.928 217 K CB -0.065 32.426 32.500 -0.014 0.000 0.713 217 K HN 0.054 nan 8.250 nan 0.000 0.442 218 L N 0.889 122.110 121.223 -0.003 0.000 2.027 218 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 218 L C 2.458 179.335 176.870 0.013 0.000 1.074 218 L CA 1.005 55.849 54.840 0.007 0.000 0.745 218 L CB -0.365 41.699 42.059 0.007 0.000 0.898 218 L HN 0.215 nan 8.230 nan 0.000 0.433 219 L N -0.390 120.836 121.223 0.005 0.000 2.083 219 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 219 L C 2.529 179.419 176.870 0.033 0.000 1.083 219 L CA 1.454 56.303 54.840 0.015 0.000 0.752 219 L CB -0.408 41.653 42.059 0.004 0.000 0.899 219 L HN 0.227 nan 8.230 nan 0.000 0.433 220 K N -0.446 119.965 120.400 0.018 0.000 2.228 220 K HA 0.043 4.363 4.320 -0.001 0.000 0.202 220 K C 1.462 178.123 176.600 0.102 0.000 1.051 220 K CA 0.534 56.861 56.287 0.066 0.000 0.960 220 K CB -0.135 32.359 32.500 -0.010 0.000 0.743 220 K HN 0.394 nan 8.250 nan 0.000 0.458 221 G N 2.042 110.880 108.800 0.063 0.000 2.629 221 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.313 221 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.313 221 G C 0.485 175.429 174.900 0.073 0.000 1.217 221 G CA 0.666 45.802 45.100 0.059 0.000 0.994 221 G HN 0.180 nan 8.290 nan 0.000 0.549 222 K N 1.563 122.007 120.400 0.074 0.000 2.417 222 K HA 0.496 4.816 4.320 -0.001 0.000 0.196 222 K C 2.481 179.133 176.600 0.086 0.000 1.023 222 K CA 1.104 57.431 56.287 0.066 0.000 1.122 222 K CB 0.007 32.534 32.500 0.045 0.000 0.850 222 K HN 0.663 nan 8.250 nan 0.000 0.521 223 A N 1.474 124.384 122.820 0.151 0.000 1.933 223 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 223 A C 2.348 179.972 177.584 0.068 0.000 1.175 223 A CA 1.905 54.056 52.037 0.189 0.000 0.628 223 A CB -0.355 18.882 19.000 0.395 0.000 0.814 223 A HN 0.279 nan 8.150 nan 0.000 0.444 224 A N -0.286 122.659 122.820 0.207 0.000 1.933 224 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 224 A C 1.975 179.521 177.584 -0.063 0.000 1.175 224 A CA 2.134 54.245 52.037 0.124 0.000 0.628 224 A CB -0.419 18.720 19.000 0.231 0.000 0.814 224 A HN 0.541 nan 8.150 nan 0.000 0.444 225 E N 0.271 120.455 120.200 -0.027 0.000 2.072 225 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 225 E C 1.848 178.386 176.600 -0.103 0.000 0.985 225 E CA 1.481 57.851 56.400 -0.051 0.000 0.801 225 E CB -0.190 29.501 29.700 -0.014 0.000 0.750 225 E HN 0.524 nan 8.360 nan 0.000 0.452 226 E N 0.236 120.372 120.200 -0.106 0.000 2.077 226 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 226 E C 2.112 178.527 176.600 -0.308 0.000 0.989 226 E CA 0.842 57.171 56.400 -0.119 0.000 0.800 226 E CB -0.559 29.143 29.700 0.003 0.000 0.746 226 E HN 0.295 nan 8.360 nan 0.000 0.452 227 L N 1.754 122.598 121.223 -0.633 0.000 2.046 227 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 227 L C 2.302 178.870 176.870 -0.503 0.000 1.077 227 L CA 1.970 56.214 54.840 -0.993 0.000 0.747 227 L CB -0.525 40.717 42.059 -1.361 0.000 0.896 227 L HN -0.018 nan 8.230 nan 0.000 0.432 228 K N -0.856 119.342 120.400 -0.336 0.000 2.032 228 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 228 K C 2.067 178.565 176.600 -0.171 0.000 1.048 228 K CA 2.050 58.205 56.287 -0.219 0.000 0.927 228 K CB -0.199 32.217 32.500 -0.141 0.000 0.712 228 K HN 0.553 nan 8.250 nan 0.000 0.441 229 Q N 0.016 119.729 119.800 -0.145 0.000 2.124 229 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 229 Q C 2.223 178.165 176.000 -0.097 0.000 0.977 229 Q CA 1.720 57.465 55.803 -0.096 0.000 0.850 229 Q CB -0.035 28.662 28.738 -0.069 0.000 0.901 229 Q HN 0.434 nan 8.270 nan 0.000 0.429 230 Q N 0.788 120.508 119.800 -0.133 0.000 2.119 230 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 230 Q C 1.931 177.872 176.000 -0.098 0.000 0.972 230 Q CA 0.883 56.627 55.803 -0.098 0.000 0.847 230 Q CB 0.032 28.718 28.738 -0.086 0.000 0.903 230 Q HN 0.354 nan 8.270 nan 0.000 0.433 231 L N 0.277 121.414 121.223 -0.143 0.000 2.083 231 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 231 L C 2.217 179.043 176.870 -0.074 0.000 1.083 231 L CA 1.500 56.272 54.840 -0.112 0.000 0.752 231 L CB -0.366 41.600 42.059 -0.155 0.000 0.899 231 L HN 0.316 nan 8.230 nan 0.000 0.433 232 E N -0.613 119.543 120.200 -0.073 0.000 2.051 232 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 232 E C 2.318 178.902 176.600 -0.026 0.000 0.991 232 E CA 0.922 57.298 56.400 -0.040 0.000 0.799 232 E CB -0.022 29.656 29.700 -0.036 0.000 0.748 232 E HN 0.418 nan 8.360 nan 0.000 0.449 233 Q N 0.768 120.549 119.800 -0.031 0.000 2.084 233 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 233 Q C 1.953 177.945 176.000 -0.014 0.000 0.978 233 Q CA 1.263 57.055 55.803 -0.019 0.000 0.844 233 Q CB -0.181 28.545 28.738 -0.019 0.000 0.898 233 Q HN 0.428 nan 8.270 nan 0.000 0.426 234 E N -0.154 120.033 120.200 -0.022 0.000 2.085 234 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 234 E C 2.000 178.596 176.600 -0.006 0.000 0.994 234 E CA 1.539 57.928 56.400 -0.017 0.000 0.801 234 E CB -0.042 29.644 29.700 -0.024 0.000 0.743 234 E HN 0.329 nan 8.360 nan 0.000 0.453 235 T N 1.375 115.923 114.554 -0.010 0.000 2.652 235 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 235 T C 1.629 176.331 174.700 0.002 0.000 1.039 235 T CA 1.208 63.305 62.100 -0.005 0.000 1.153 235 T CB -0.162 68.706 68.868 -0.001 0.000 0.863 235 T HN 0.119 nan 8.240 nan 0.000 0.428 236 E N 1.062 121.265 120.200 0.005 0.000 2.110 236 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 236 E C 2.400 179.015 176.600 0.025 0.000 0.988 236 E CA 0.845 57.253 56.400 0.013 0.000 0.804 236 E CB -0.231 29.475 29.700 0.009 0.000 0.745 236 E HN 0.517 nan 8.360 nan 0.000 0.458 237 E N 0.587 120.802 120.200 0.025 0.000 2.072 237 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 237 E C 2.225 178.868 176.600 0.072 0.000 0.985 237 E CA 0.358 56.781 56.400 0.039 0.000 0.801 237 E CB -0.292 29.424 29.700 0.027 0.000 0.750 237 E HN 0.135 nan 8.360 nan 0.000 0.452 238 L N 0.608 121.874 121.223 0.071 0.000 2.109 238 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 238 L C 2.285 179.252 176.870 0.161 0.000 1.086 238 L CA 1.020 55.940 54.840 0.133 0.000 0.760 238 L CB -0.296 41.800 42.059 0.063 0.000 0.910 238 L HN -0.114 nan 8.230 nan 0.000 0.437 239 V N -0.219 119.734 119.914 0.066 0.000 2.407 239 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 239 V C 2.722 178.890 176.094 0.122 0.000 1.055 239 V CA 1.527 63.865 62.300 0.064 0.000 1.049 239 V CB -1.121 30.715 31.823 0.021 0.000 0.662 239 V HN 0.572 nan 8.190 nan 0.000 0.455 240 A N -0.486 122.393 122.820 0.098 0.000 1.930 240 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 240 A C 2.187 179.834 177.584 0.106 0.000 1.175 240 A CA 1.591 53.679 52.037 0.085 0.000 0.627 240 A CB -0.446 18.588 19.000 0.057 0.000 0.815 240 A HN 0.504 nan 8.150 nan 0.000 0.443 241 L N -2.346 118.965 121.223 0.146 0.000 2.156 241 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 241 L C 1.988 178.927 176.870 0.115 0.000 1.095 241 L CA 0.706 55.618 54.840 0.121 0.000 0.770 241 L CB -0.319 41.819 42.059 0.131 0.000 0.914 241 L HN 0.347 nan 8.230 nan 0.000 0.439 242 F N 0.289 120.254 119.950 0.025 0.000 2.771 242 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 242 F C 2.037 177.848 175.800 0.018 0.000 1.177 242 F CA 0.935 58.950 58.000 0.025 0.000 1.450 242 F CB -0.257 38.761 39.000 0.030 0.000 1.114 242 F HN -0.054 nan 8.300 nan 0.000 0.587 243 K N -0.380 120.106 120.400 0.144 0.000 2.393 243 K HA 0.059 4.378 4.320 -0.001 0.000 0.193 243 K C 0.306 176.926 176.600 0.033 0.000 1.026 243 K CA 0.153 56.489 56.287 0.081 0.000 1.064 243 K CB 0.165 32.707 32.500 0.070 0.000 0.833 243 K HN 0.277 nan 8.250 nan 0.000 0.521 244 Q N 0.565 120.370 119.800 0.009 0.000 2.256 244 Q HA 0.054 4.393 4.340 -0.001 0.000 0.254 244 Q C 1.000 176.974 176.000 -0.044 0.000 0.916 244 Q CA -0.234 55.559 55.803 -0.016 0.000 0.932 244 Q CB 1.469 30.197 28.738 -0.017 0.000 1.207 244 Q HN 0.154 nan 8.270 nan 0.000 0.426 245 T N -1.388 113.145 114.554 -0.034 0.000 2.929 245 T HA -0.221 4.128 4.350 -0.001 0.000 0.271 245 T C 1.489 176.152 174.700 -0.062 0.000 1.085 245 T CA 1.382 63.457 62.100 -0.042 0.000 1.125 245 T CB 0.063 68.915 68.868 -0.027 0.000 0.874 245 T HN 0.621 nan 8.240 nan 0.000 0.494 246 E N 1.078 121.240 120.200 -0.065 0.000 2.110 246 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 246 E C 1.724 178.258 176.600 -0.110 0.000 0.988 246 E CA 0.880 57.235 56.400 -0.074 0.000 0.804 246 E CB -0.568 29.094 29.700 -0.064 0.000 0.745 246 E HN 0.551 nan 8.360 nan 0.000 0.458 247 I N 0.897 121.373 120.570 -0.157 0.000 2.233 247 I HA -0.163 4.007 4.170 -0.001 0.000 0.243 247 I C 2.353 178.322 176.117 -0.247 0.000 1.093 247 I CA 1.309 62.453 61.300 -0.261 0.000 1.380 247 I CB -0.534 37.192 38.000 -0.456 0.000 1.067 247 I HN 0.100 nan 8.210 nan 0.000 0.413 248 K N 0.934 121.220 120.400 -0.190 0.000 2.032 248 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 248 K C 2.303 178.850 176.600 -0.089 0.000 1.048 248 K CA 1.767 57.981 56.287 -0.121 0.000 0.927 248 K CB -0.147 32.312 32.500 -0.070 0.000 0.712 248 K HN 0.151 nan 8.250 nan 0.000 0.441 249 K N 0.569 120.921 120.400 -0.079 0.000 2.063 249 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 249 K C 2.186 178.746 176.600 -0.067 0.000 1.048 249 K CA 1.538 57.788 56.287 -0.062 0.000 0.928 249 K CB -0.009 32.458 32.500 -0.054 0.000 0.713 249 K HN 0.139 nan 8.250 nan 0.000 0.442 250 R N 0.319 120.768 120.500 -0.085 0.000 2.066 250 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 250 R C 2.482 178.737 176.300 -0.076 0.000 1.131 250 R CA 1.356 57.407 56.100 -0.081 0.000 0.955 250 R CB -0.310 29.933 30.300 -0.095 0.000 0.851 250 R HN 0.210 nan 8.270 nan 0.000 0.432 251 L N 0.593 121.762 121.223 -0.090 0.000 2.083 251 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 251 L C 2.191 179.034 176.870 -0.046 0.000 1.083 251 L CA 1.400 56.201 54.840 -0.066 0.000 0.752 251 L CB -0.378 41.639 42.059 -0.070 0.000 0.899 251 L HN 0.268 nan 8.230 nan 0.000 0.433 252 E N -0.095 120.077 120.200 -0.047 0.000 2.110 252 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 252 E C 2.252 178.831 176.600 -0.035 0.000 0.988 252 E CA 1.133 57.512 56.400 -0.035 0.000 0.804 252 E CB -0.062 29.619 29.700 -0.033 0.000 0.745 252 E HN 0.512 nan 8.360 nan 0.000 0.458 253 A N 0.792 123.588 122.820 -0.040 0.000 1.898 253 A HA 0.005 4.325 4.320 -0.001 0.000 0.214 253 A C 1.316 178.875 177.584 -0.041 0.000 1.183 253 A CA 0.342 52.356 52.037 -0.039 0.000 0.622 253 A CB -0.375 18.601 19.000 -0.041 0.000 0.824 253 A HN 0.055 nan 8.150 nan 0.000 0.444 254 L N 0.000 121.195 121.223 -0.046 0.000 2.949 254 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 254 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 254 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502