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 1hnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVFGNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.077 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 M N -0.208 119.454 119.600 0.103 0.000 2.821 2 M HA 0.668 5.148 4.480 -0.001 0.000 0.304 2 M C -0.569 175.798 176.300 0.112 0.000 1.233 2 M CA -0.533 54.839 55.300 0.119 0.000 0.851 2 M CB 2.153 34.838 32.600 0.141 0.000 1.723 2 M HN 0.275 nan 8.290 nan 0.000 0.493 3 T N 1.814 116.428 114.554 0.099 0.000 3.050 3 T HA 0.568 4.917 4.350 -0.001 0.000 0.310 3 T C -1.305 173.369 174.700 -0.042 0.000 0.978 3 T CA -0.499 61.640 62.100 0.065 0.000 1.013 3 T CB 1.367 70.300 68.868 0.109 0.000 1.000 3 T HN 0.393 nan 8.240 nan 0.000 0.447 4 L N 2.724 123.887 121.223 -0.101 0.000 2.352 4 L HA 0.941 5.280 4.340 -0.001 0.000 0.269 4 L C 0.169 176.731 176.870 -0.514 0.000 1.034 4 L CA 0.119 54.780 54.840 -0.299 0.000 0.806 4 L CB 1.498 43.489 42.059 -0.112 0.000 1.244 4 L HN 0.775 nan 8.230 nan 0.000 0.447 5 G N 1.619 109.921 108.800 -0.830 0.000 2.753 5 G HA2 0.523 4.483 3.960 -0.001 0.000 0.295 5 G HA3 0.523 4.483 3.960 -0.001 0.000 0.295 5 G C -2.305 172.412 174.900 -0.305 0.000 1.437 5 G CA -0.174 44.534 45.100 -0.653 0.000 1.094 5 G HN 0.524 nan 8.290 nan 0.000 0.540 6 Y N 0.375 120.457 120.300 -0.363 0.000 2.853 6 Y HA 0.638 5.187 4.550 -0.001 0.000 0.326 6 Y C -1.143 174.563 175.900 -0.324 0.000 1.384 6 Y CA -1.825 56.051 58.100 -0.373 0.000 1.077 6 Y CB 0.993 39.327 38.460 -0.210 0.000 1.395 6 Y HN 0.642 nan 8.280 nan 0.000 0.451 7 W N 3.167 124.007 121.300 -0.767 0.000 2.161 7 W HA 0.232 4.891 4.660 -0.001 0.000 0.344 7 W C 1.655 178.091 176.519 -0.140 0.000 1.262 7 W CA 0.058 57.152 57.345 -0.418 0.000 1.270 7 W CB 0.427 29.525 29.460 -0.604 0.000 1.126 7 W HN 0.589 nan 8.180 nan 0.000 0.598 8 N N 2.022 120.834 118.700 0.187 0.000 2.513 8 N HA -0.177 4.562 4.740 -0.001 0.000 0.187 8 N C 0.427 175.988 175.510 0.085 0.000 1.056 8 N CA 0.666 53.783 53.050 0.113 0.000 0.907 8 N CB -0.079 38.475 38.487 0.113 0.000 0.954 8 N HN 0.507 nan 8.380 nan 0.000 0.445 9 I N -2.160 118.471 120.570 0.101 0.000 3.562 9 I HA 0.244 4.413 4.170 -0.001 0.000 0.285 9 I C 1.818 177.957 176.117 0.036 0.000 1.211 9 I CA -0.953 60.358 61.300 0.020 0.000 0.887 9 I CB 0.494 38.462 38.000 -0.053 0.000 1.581 9 I HN -0.227 nan 8.210 nan 0.000 0.735 10 R N 1.268 121.693 120.500 -0.126 0.000 2.082 10 R HA 0.250 4.589 4.340 -0.001 0.000 0.218 10 R C 1.104 177.357 176.300 -0.079 0.000 1.171 10 R CA 1.645 57.614 56.100 -0.219 0.000 0.914 10 R CB -1.210 28.841 30.300 -0.414 0.000 0.806 10 R HN 1.152 nan 8.270 nan 0.000 0.453 11 G N -0.752 107.978 108.800 -0.116 0.000 2.641 11 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.254 11 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.254 11 G C 0.662 175.384 174.900 -0.297 0.000 1.315 11 G CA 0.293 45.349 45.100 -0.073 0.000 0.907 11 G HN 0.383 nan 8.290 nan 0.000 0.572 12 L N 0.167 121.108 121.223 -0.470 0.000 2.093 12 L HA 0.087 4.427 4.340 -0.001 0.000 0.208 12 L C 3.375 180.015 176.870 -0.384 0.000 1.085 12 L CA 1.884 56.505 54.840 -0.365 0.000 0.755 12 L CB -0.755 41.117 42.059 -0.311 0.000 0.904 12 L HN 0.884 nan 8.230 nan 0.000 0.435 13 A N -0.975 121.445 122.820 -0.666 0.000 2.272 13 A HA -0.256 4.064 4.320 -0.001 0.000 0.213 13 A C 1.906 179.402 177.584 -0.147 0.000 1.183 13 A CA 1.336 53.131 52.037 -0.405 0.000 0.719 13 A CB -0.833 17.907 19.000 -0.432 0.000 0.771 13 A HN 0.457 nan 8.150 nan 0.000 0.484 14 H N 1.359 120.296 119.070 -0.222 0.000 2.256 14 H HA -0.122 4.433 4.556 -0.001 0.000 0.301 14 H C 2.617 177.914 175.328 -0.052 0.000 1.062 14 H CA 2.342 58.320 56.048 -0.117 0.000 1.283 14 H CB -0.465 29.226 29.762 -0.119 0.000 1.379 14 H HN 0.530 nan 8.280 nan 0.000 0.493 15 S N 0.336 115.997 115.700 -0.064 0.000 2.387 15 S HA -0.173 4.296 4.470 -0.001 0.000 0.230 15 S C 2.380 176.940 174.600 -0.067 0.000 1.035 15 S CA 1.590 59.778 58.200 -0.022 0.000 1.014 15 S CB -0.899 62.324 63.200 0.038 0.000 0.836 15 S HN 0.484 nan 8.310 nan 0.000 0.466 16 I N 1.702 122.193 120.570 -0.130 0.000 2.194 16 I HA -0.229 3.941 4.170 -0.001 0.000 0.246 16 I C 3.058 179.003 176.117 -0.286 0.000 1.093 16 I CA 1.644 62.822 61.300 -0.205 0.000 1.355 16 I CB -0.447 37.429 38.000 -0.206 0.000 1.046 16 I HN 0.278 nan 8.210 nan 0.000 0.413 17 R N 0.580 120.934 120.500 -0.243 0.000 2.090 17 R HA -0.017 4.322 4.340 -0.001 0.000 0.228 17 R C 2.369 178.447 176.300 -0.370 0.000 1.110 17 R CA 0.967 56.880 56.100 -0.311 0.000 0.973 17 R CB -0.238 30.018 30.300 -0.075 0.000 0.869 17 R HN 0.332 nan 8.270 nan 0.000 0.440 18 L N 0.500 121.587 121.223 -0.227 0.000 2.046 18 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 18 L C 2.338 179.189 176.870 -0.032 0.000 1.077 18 L CA 0.762 55.572 54.840 -0.050 0.000 0.747 18 L CB -0.363 41.871 42.059 0.292 0.000 0.896 18 L HN 0.194 nan 8.230 nan 0.000 0.432 19 L N -0.768 120.219 121.223 -0.393 0.000 2.217 19 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 19 L C 2.086 178.657 176.870 -0.499 0.000 1.107 19 L CA 1.437 55.697 54.840 -0.967 0.000 0.783 19 L CB -0.195 41.297 42.059 -0.944 0.000 0.919 19 L HN 0.070 nan 8.230 nan 0.000 0.442 20 L N -0.643 120.316 121.223 -0.440 0.000 2.313 20 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 20 L C 2.405 179.104 176.870 -0.285 0.000 1.119 20 L CA 1.197 55.773 54.840 -0.441 0.000 0.809 20 L CB -0.668 40.885 42.059 -0.845 0.000 0.933 20 L HN 0.283 nan 8.230 nan 0.000 0.449 21 E N -1.722 118.328 120.200 -0.250 0.000 2.086 21 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 21 E C 1.925 178.489 176.600 -0.059 0.000 0.975 21 E CA 0.675 56.996 56.400 -0.131 0.000 0.813 21 E CB -0.290 29.245 29.700 -0.275 0.000 0.768 21 E HN 0.459 nan 8.360 nan 0.000 0.457 22 Y N 2.136 122.346 120.300 -0.150 0.000 2.483 22 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 22 Y C 1.927 177.705 175.900 -0.203 0.000 1.143 22 Y CA 1.817 59.849 58.100 -0.113 0.000 1.289 22 Y CB -0.078 38.417 38.460 0.058 0.000 0.983 22 Y HN 0.014 nan 8.280 nan 0.000 0.556 23 T N -4.660 109.668 114.554 -0.377 0.000 3.054 23 T HA 0.138 4.487 4.350 -0.001 0.000 0.255 23 T C 0.632 175.066 174.700 -0.444 0.000 1.035 23 T CA 0.374 62.105 62.100 -0.614 0.000 0.941 23 T CB -0.132 68.226 68.868 -0.849 0.000 1.026 23 T HN 0.301 nan 8.240 nan 0.000 0.533 24 D N 1.019 121.268 120.400 -0.252 0.000 2.983 24 D HA -0.134 4.505 4.640 -0.001 0.000 0.225 24 D C -0.632 175.626 176.300 -0.070 0.000 1.174 24 D CA 0.714 54.634 54.000 -0.132 0.000 0.831 24 D CB -1.442 39.271 40.800 -0.146 0.000 1.104 24 D HN 0.519 nan 8.370 nan 0.000 0.421 25 S N 0.265 115.926 115.700 -0.066 0.000 2.516 25 S HA 0.191 4.660 4.470 -0.001 0.000 0.282 25 S C 0.686 175.387 174.600 0.169 0.000 1.286 25 S CA -0.195 58.024 58.200 0.031 0.000 1.066 25 S CB 1.145 64.352 63.200 0.012 0.000 0.884 25 S HN 0.300 nan 8.310 nan 0.000 0.491 26 S N 4.092 119.865 115.700 0.123 0.000 2.494 26 S HA 0.386 4.856 4.470 -0.001 0.000 0.312 26 S C -0.399 174.295 174.600 0.156 0.000 1.121 26 S CA -0.781 57.484 58.200 0.108 0.000 1.068 26 S CB -0.686 62.539 63.200 0.041 0.000 1.141 26 S HN 0.651 nan 8.310 nan 0.000 0.527 27 Y N -0.166 120.131 120.300 -0.005 0.000 2.621 27 Y HA 0.843 5.392 4.550 -0.001 0.000 0.334 27 Y C -0.382 175.515 175.900 -0.006 0.000 1.074 27 Y CA -1.665 56.430 58.100 -0.008 0.000 1.149 27 Y CB 1.014 39.459 38.460 -0.025 0.000 1.302 27 Y HN 0.503 nan 8.280 nan 0.000 0.501 28 E N 0.487 120.665 120.200 -0.037 0.000 2.317 28 E HA 0.311 4.660 4.350 -0.001 0.000 0.270 28 E C -1.647 174.934 176.600 -0.032 0.000 0.885 28 E CA -1.047 55.276 56.400 -0.128 0.000 0.760 28 E CB 2.555 32.220 29.700 -0.059 0.000 1.227 28 E HN 0.723 nan 8.360 nan 0.000 0.434 29 E N 1.829 121.986 120.200 -0.071 0.000 2.102 29 E HA 0.171 4.520 4.350 -0.001 0.000 0.263 29 E C -0.791 175.742 176.600 -0.113 0.000 0.894 29 E CA -0.407 55.964 56.400 -0.048 0.000 0.746 29 E CB 1.530 31.231 29.700 0.001 0.000 1.129 29 E HN 0.087 nan 8.360 nan 0.000 0.416 30 K N 4.136 124.433 120.400 -0.172 0.000 2.250 30 K HA 0.121 4.440 4.320 -0.001 0.000 0.285 30 K C -0.678 175.629 176.600 -0.489 0.000 1.097 30 K CA -0.282 55.842 56.287 -0.272 0.000 0.913 30 K CB 0.288 32.673 32.500 -0.192 0.000 1.179 30 K HN 0.271 nan 8.250 nan 0.000 0.462 31 K N 3.816 123.987 120.400 -0.381 0.000 2.227 31 K HA 0.178 4.497 4.320 -0.001 0.000 0.280 31 K C -0.961 175.403 176.600 -0.393 0.000 1.041 31 K CA -0.584 55.504 56.287 -0.331 0.000 0.905 31 K CB 0.771 33.200 32.500 -0.118 0.000 1.068 31 K HN 0.319 nan 8.250 nan 0.000 0.470 32 Y N 0.488 120.727 120.300 -0.102 0.000 2.419 32 Y HA 0.332 4.881 4.550 -0.001 0.000 0.328 32 Y C 0.617 176.615 175.900 0.163 0.000 1.162 32 Y CA -0.612 57.459 58.100 -0.048 0.000 1.174 32 Y CB 1.894 40.138 38.460 -0.359 0.000 1.228 32 Y HN 0.466 nan 8.280 nan 0.000 0.473 33 T N 2.643 117.463 114.554 0.443 0.000 2.907 33 T HA 0.551 4.901 4.350 -0.001 0.000 0.292 33 T C -0.483 174.462 174.700 0.408 0.000 1.043 33 T CA -0.943 61.390 62.100 0.388 0.000 1.003 33 T CB 1.297 70.305 68.868 0.232 0.000 1.084 33 T HN 0.401 nan 8.240 nan 0.000 0.483 34 M N 1.745 121.514 119.600 0.282 0.000 2.264 34 M HA 0.441 4.921 4.480 -0.001 0.000 0.352 34 M C 0.956 177.423 176.300 0.278 0.000 1.173 34 M CA -0.694 54.736 55.300 0.217 0.000 1.075 34 M CB 1.167 33.822 32.600 0.091 0.000 1.621 34 M HN 0.845 nan 8.290 nan 0.000 0.457 35 G N 1.481 110.377 108.800 0.159 0.000 2.298 35 G HA2 0.086 4.045 3.960 -0.001 0.000 0.263 35 G HA3 0.086 4.045 3.960 -0.001 0.000 0.263 35 G C 0.245 174.978 174.900 -0.277 0.000 1.229 35 G CA -0.542 44.563 45.100 0.008 0.000 0.976 35 G HN 0.953 nan 8.290 nan 0.000 0.459 36 D N 1.310 121.583 120.400 -0.212 0.000 2.400 36 D HA 0.156 4.796 4.640 -0.001 0.000 0.242 36 D C 1.393 177.312 176.300 -0.636 0.000 1.077 36 D CA 0.429 54.175 54.000 -0.423 0.000 0.943 36 D CB -0.060 40.731 40.800 -0.014 0.000 0.882 36 D HN 0.497 nan 8.370 nan 0.000 0.529 37 A N 0.772 123.230 122.820 -0.604 0.000 2.386 37 A HA 0.312 4.632 4.320 -0.001 0.000 0.246 37 A C -1.023 176.266 177.584 -0.491 0.000 1.089 37 A CA -1.122 50.679 52.037 -0.393 0.000 0.790 37 A CB 0.167 19.017 19.000 -0.250 0.000 1.042 37 A HN -0.019 nan 8.150 nan 0.000 0.497 38 P HA -0.146 nan 4.420 nan 0.000 0.218 38 P C -0.098 177.151 177.300 -0.086 0.000 1.154 38 P CA 1.814 64.844 63.100 -0.117 0.000 0.872 38 P CB -0.125 31.539 31.700 -0.060 0.000 0.790 39 D N -1.097 119.233 120.400 -0.116 0.000 2.232 39 D HA 0.044 4.683 4.640 -0.001 0.000 0.242 39 D C -0.807 175.423 176.300 -0.116 0.000 1.093 39 D CA -0.624 53.351 54.000 -0.041 0.000 0.845 39 D CB 0.525 41.304 40.800 -0.035 0.000 1.124 39 D HN 0.099 nan 8.370 nan 0.000 0.467 40 Y N 0.971 121.236 120.300 -0.059 0.000 2.452 40 Y HA 0.147 4.696 4.550 -0.001 0.000 0.348 40 Y C 0.564 176.423 175.900 -0.068 0.000 0.985 40 Y CA -0.547 57.514 58.100 -0.066 0.000 1.214 40 Y CB 0.762 39.165 38.460 -0.094 0.000 1.136 40 Y HN 0.359 nan 8.280 nan 0.000 0.523 41 D N 3.337 123.753 120.400 0.026 0.000 2.371 41 D HA 0.086 4.725 4.640 -0.001 0.000 0.256 41 D C 0.756 177.094 176.300 0.064 0.000 1.193 41 D CA -0.279 53.740 54.000 0.032 0.000 0.881 41 D CB 0.680 41.491 40.800 0.018 0.000 1.143 41 D HN 0.661 nan 8.370 nan 0.000 0.473 42 R N 1.505 122.035 120.500 0.049 0.000 2.468 42 R HA 0.207 4.546 4.340 -0.001 0.000 0.280 42 R C 0.411 176.859 176.300 0.248 0.000 0.963 42 R CA -0.361 55.786 56.100 0.078 0.000 1.083 42 R CB 0.087 30.344 30.300 -0.072 0.000 1.200 42 R HN 0.091 nan 8.270 nan 0.000 0.541 43 S N 1.261 117.061 115.700 0.166 0.000 2.607 43 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 43 S C 1.504 176.191 174.600 0.145 0.000 0.969 43 S CA 0.416 58.697 58.200 0.135 0.000 0.927 43 S CB 0.089 63.332 63.200 0.073 0.000 0.772 43 S HN 0.470 nan 8.310 nan 0.000 0.533 44 Q N 0.658 120.598 119.800 0.234 0.000 2.050 44 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 44 Q C 1.939 178.034 176.000 0.158 0.000 0.980 44 Q CA 1.441 57.380 55.803 0.227 0.000 0.840 44 Q CB -0.207 28.726 28.738 0.325 0.000 0.898 44 Q HN 0.854 nan 8.270 nan 0.000 0.424 45 W N 0.644 121.878 121.300 -0.109 0.000 2.379 45 W HA -0.229 4.431 4.660 -0.001 0.000 0.307 45 W C 1.248 177.567 176.519 -0.334 0.000 1.200 45 W CA 0.375 57.356 57.345 -0.607 0.000 1.297 45 W CB -0.199 28.841 29.460 -0.701 0.000 1.140 45 W HN 0.204 nan 8.180 nan 0.000 0.507 46 L N 2.072 123.096 121.223 -0.331 0.000 2.034 46 L HA -0.345 3.995 4.340 -0.001 0.000 0.217 46 L C 2.210 178.882 176.870 -0.331 0.000 1.077 46 L CA 2.683 57.264 54.840 -0.433 0.000 0.769 46 L CB -2.084 39.908 42.059 -0.111 0.000 0.890 46 L HN 0.179 nan 8.230 nan 0.000 0.435 47 N N -1.153 117.444 118.700 -0.171 0.000 2.192 47 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 47 N C 1.723 177.151 175.510 -0.136 0.000 1.013 47 N CA 1.275 54.266 53.050 -0.098 0.000 0.863 47 N CB 0.106 38.580 38.487 -0.022 0.000 0.990 47 N HN 0.478 nan 8.380 nan 0.000 0.430 48 E N -0.218 119.839 120.200 -0.238 0.000 2.251 48 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 48 E C 1.491 177.799 176.600 -0.486 0.000 0.964 48 E CA -0.022 56.244 56.400 -0.224 0.000 0.868 48 E CB 0.166 29.838 29.700 -0.047 0.000 0.828 48 E HN 0.237 nan 8.360 nan 0.000 0.481 49 K N 0.501 120.254 120.400 -1.078 0.000 2.159 49 K HA -0.252 4.067 4.320 -0.001 0.000 0.217 49 K C 1.435 177.397 176.600 -1.064 0.000 1.048 49 K CA 2.091 57.341 56.287 -1.729 0.000 0.941 49 K CB -0.227 31.154 32.500 -1.866 0.000 0.738 49 K HN 0.060 nan 8.250 nan 0.000 0.469 50 F N -0.557 119.133 119.950 -0.434 0.000 2.698 50 F HA 0.114 4.640 4.527 -0.001 0.000 0.295 50 F C 1.938 177.625 175.800 -0.188 0.000 1.124 50 F CA 0.202 58.046 58.000 -0.260 0.000 1.426 50 F CB 0.246 39.121 39.000 -0.209 0.000 1.120 50 F HN -0.120 nan 8.300 nan 0.000 0.583 51 K N 0.156 120.522 120.400 -0.057 0.000 2.305 51 K HA 0.082 4.402 4.320 -0.001 0.000 0.199 51 K C 1.917 178.483 176.600 -0.056 0.000 1.047 51 K CA 0.410 56.674 56.287 -0.039 0.000 0.976 51 K CB -0.372 32.110 32.500 -0.030 0.000 0.765 51 K HN 0.085 nan 8.250 nan 0.000 0.474 52 L N -0.070 121.087 121.223 -0.110 0.000 2.191 52 L HA -0.021 4.318 4.340 -0.001 0.000 0.212 52 L C 0.803 177.628 176.870 -0.076 0.000 1.103 52 L CA 1.884 56.664 54.840 -0.100 0.000 0.769 52 L CB -1.475 40.459 42.059 -0.208 0.000 0.908 52 L HN 0.510 nan 8.230 nan 0.000 0.438 53 G N 0.503 109.256 108.800 -0.079 0.000 2.341 53 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.278 53 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.278 53 G C -0.079 174.787 174.900 -0.057 0.000 1.111 53 G CA -0.053 45.016 45.100 -0.052 0.000 0.982 53 G HN 0.266 nan 8.290 nan 0.000 0.502 54 L N 0.027 121.202 121.223 -0.080 0.000 2.322 54 L HA 0.400 4.740 4.340 -0.001 0.000 0.279 54 L C 1.288 178.121 176.870 -0.063 0.000 1.036 54 L CA -1.141 53.669 54.840 -0.050 0.000 0.807 54 L CB 1.015 43.048 42.059 -0.043 0.000 1.226 54 L HN 0.104 nan 8.230 nan 0.000 0.433 55 D N 2.104 122.481 120.400 -0.037 0.000 2.104 55 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 55 D C 0.083 176.142 176.300 -0.403 0.000 0.994 55 D CA 2.130 56.034 54.000 -0.161 0.000 0.830 55 D CB 0.104 40.910 40.800 0.010 0.000 0.959 55 D HN 0.259 nan 8.370 nan 0.000 0.452 56 F N 0.454 120.409 119.950 0.009 0.000 2.550 56 F HA 0.314 4.840 4.527 -0.001 0.000 0.348 56 F C -2.307 173.501 175.800 0.014 0.000 1.219 56 F CA -2.083 55.929 58.000 0.020 0.000 1.203 56 F CB 1.537 40.555 39.000 0.031 0.000 1.436 56 F HN -0.349 nan 8.300 nan 0.000 0.541 57 P HA -0.027 nan 4.420 nan 0.000 0.261 57 P C -0.358 177.056 177.300 0.189 0.000 1.173 57 P CA 0.595 63.697 63.100 0.004 0.000 0.760 57 P CB 0.445 31.900 31.700 -0.407 0.000 0.783 58 N N 2.105 121.010 118.700 0.341 0.000 4.046 58 N HA 0.174 4.914 4.740 -0.001 0.000 0.217 58 N C -2.060 173.502 175.510 0.087 0.000 1.317 58 N CA -0.524 52.705 53.050 0.299 0.000 0.871 58 N CB 0.604 39.215 38.487 0.205 0.000 1.461 58 N HN 0.122 nan 8.380 nan 0.000 0.489 59 L N 2.081 123.248 121.223 -0.095 0.000 2.346 59 L HA 0.621 4.960 4.340 -0.001 0.000 0.276 59 L C -2.042 174.921 176.870 0.156 0.000 1.006 59 L CA -1.665 53.063 54.840 -0.186 0.000 0.817 59 L CB 2.150 43.767 42.059 -0.736 0.000 1.272 59 L HN 0.489 nan 8.230 nan 0.000 0.421 60 P HA 0.249 nan 4.420 nan 0.000 0.276 60 P C -1.776 175.562 177.300 0.064 0.000 1.252 60 P CA -0.143 62.983 63.100 0.043 0.000 0.802 60 P CB 1.069 32.679 31.700 -0.151 0.000 1.035 61 Y N -0.547 119.716 120.300 -0.062 0.000 2.588 61 Y HA 0.771 5.320 4.550 -0.001 0.000 0.343 61 Y C -1.962 173.927 175.900 -0.019 0.000 1.065 61 Y CA -1.629 56.453 58.100 -0.029 0.000 1.038 61 Y CB 1.254 39.718 38.460 0.007 0.000 1.297 61 Y HN 0.295 nan 8.280 nan 0.000 0.467 62 L N 3.331 124.600 121.223 0.077 0.000 2.470 62 L HA 0.704 5.043 4.340 -0.001 0.000 0.268 62 L C -1.940 175.002 176.870 0.120 0.000 0.964 62 L CA -0.647 54.198 54.840 0.007 0.000 0.839 62 L CB 1.663 43.705 42.059 -0.029 0.000 1.276 62 L HN 0.768 nan 8.230 nan 0.000 0.403 63 I N 3.468 124.134 120.570 0.159 0.000 2.493 63 I HA 0.521 4.690 4.170 -0.001 0.000 0.298 63 I C -1.125 175.063 176.117 0.118 0.000 0.998 63 I CA -0.464 60.924 61.300 0.146 0.000 1.137 63 I CB 2.008 40.123 38.000 0.192 0.000 1.310 63 I HN 0.653 nan 8.210 nan 0.000 0.445 64 D N 4.249 124.717 120.400 0.114 0.000 2.318 64 D HA 0.436 5.076 4.640 -0.001 0.000 0.233 64 D C 0.366 176.756 176.300 0.150 0.000 1.348 64 D CA 0.507 54.599 54.000 0.152 0.000 0.983 64 D CB 0.841 41.782 40.800 0.236 0.000 1.416 64 D HN 0.801 nan 8.370 nan 0.000 0.558 65 G N 2.895 111.752 108.800 0.096 0.000 2.672 65 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.332 65 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.332 65 G C 0.734 175.629 174.900 -0.008 0.000 1.213 65 G CA 0.798 45.931 45.100 0.054 0.000 0.980 65 G HN 0.697 nan 8.290 nan 0.000 0.548 66 T N 1.040 115.536 114.554 -0.097 0.000 3.268 66 T HA 0.511 4.860 4.350 -0.001 0.000 0.244 66 T C -0.273 174.104 174.700 -0.540 0.000 0.915 66 T CA 0.551 62.490 62.100 -0.269 0.000 0.935 66 T CB -0.304 68.379 68.868 -0.309 0.000 1.110 66 T HN 0.667 nan 8.240 nan 0.000 0.573 67 H N 0.752 119.801 119.070 -0.034 0.000 3.221 67 H HA 0.312 4.868 4.556 -0.001 0.000 0.324 67 H C -0.982 174.259 175.328 -0.145 0.000 1.212 67 H CA -0.923 55.047 56.048 -0.130 0.000 1.624 67 H CB 0.673 30.305 29.762 -0.217 0.000 1.899 67 H HN -0.002 nan 8.280 nan 0.000 0.538 68 K N 3.868 124.267 120.400 -0.001 0.000 2.354 68 K HA 0.301 4.620 4.320 -0.001 0.000 0.257 68 K C -0.371 176.226 176.600 -0.005 0.000 1.062 68 K CA -0.463 55.834 56.287 0.017 0.000 0.971 68 K CB 0.749 33.269 32.500 0.032 0.000 1.305 68 K HN 0.386 nan 8.250 nan 0.000 0.449 69 I N 1.448 121.982 120.570 -0.060 0.000 2.499 69 I HA 0.412 4.581 4.170 -0.001 0.000 0.296 69 I C 0.337 176.472 176.117 0.031 0.000 0.992 69 I CA -0.462 60.794 61.300 -0.072 0.000 1.297 69 I CB 1.008 38.881 38.000 -0.213 0.000 1.410 69 I HN 0.437 nan 8.210 nan 0.000 0.507 70 T N 3.262 117.841 114.554 0.041 0.000 2.864 70 T HA 0.494 4.843 4.350 -0.001 0.000 0.289 70 T C -0.908 173.804 174.700 0.021 0.000 1.082 70 T CA -0.726 61.420 62.100 0.077 0.000 1.009 70 T CB 1.800 70.748 68.868 0.133 0.000 1.234 70 T HN 0.496 nan 8.240 nan 0.000 0.526 71 Q N 0.476 120.290 119.800 0.024 0.000 2.798 71 Q HA -0.158 4.181 4.340 -0.001 0.000 0.167 71 Q C 1.048 177.028 176.000 -0.033 0.000 1.478 71 Q CA 0.572 56.369 55.803 -0.009 0.000 0.498 71 Q CB -1.152 27.562 28.738 -0.039 0.000 0.665 71 Q HN 0.963 nan 8.270 nan 0.000 0.319 72 S N 2.788 118.464 115.700 -0.040 0.000 2.407 72 S HA -0.321 4.148 4.470 -0.001 0.000 0.244 72 S C 1.270 175.827 174.600 -0.071 0.000 1.077 72 S CA 2.647 60.805 58.200 -0.069 0.000 1.159 72 S CB 0.088 63.245 63.200 -0.071 0.000 1.045 72 S HN 0.661 nan 8.310 nan 0.000 0.438 73 N N 1.630 120.298 118.700 -0.053 0.000 2.120 73 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 73 N C 1.949 177.389 175.510 -0.117 0.000 1.024 73 N CA 1.386 54.397 53.050 -0.066 0.000 0.852 73 N CB -0.651 37.822 38.487 -0.024 0.000 1.003 73 N HN 0.537 nan 8.380 nan 0.000 0.424 74 A N 0.567 123.334 122.820 -0.088 0.000 2.019 74 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 74 A C 2.088 179.621 177.584 -0.085 0.000 1.164 74 A CA 0.984 52.968 52.037 -0.088 0.000 0.644 74 A CB -0.658 18.300 19.000 -0.068 0.000 0.805 74 A HN 0.248 nan 8.150 nan 0.000 0.449 75 I N -1.383 119.137 120.570 -0.083 0.000 2.277 75 I HA -0.173 3.996 4.170 -0.001 0.000 0.243 75 I C 2.347 178.416 176.117 -0.080 0.000 1.094 75 I CA 0.756 62.017 61.300 -0.065 0.000 1.393 75 I CB -0.358 37.594 38.000 -0.080 0.000 1.078 75 I HN 0.228 nan 8.210 nan 0.000 0.417 76 L N 0.698 121.829 121.223 -0.152 0.000 1.989 76 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 76 L C 2.741 179.400 176.870 -0.353 0.000 1.071 76 L CA 1.822 56.526 54.840 -0.228 0.000 0.749 76 L CB -0.547 41.392 42.059 -0.200 0.000 0.890 76 L HN 0.070 nan 8.230 nan 0.000 0.431 77 R N -1.895 118.325 120.500 -0.467 0.000 2.117 77 R HA -0.269 4.071 4.340 -0.001 0.000 0.243 77 R C 2.278 178.423 176.300 -0.258 0.000 1.143 77 R CA 1.973 57.764 56.100 -0.514 0.000 0.968 77 R CB -0.726 29.336 30.300 -0.395 0.000 0.863 77 R HN 0.349 nan 8.270 nan 0.000 0.444 78 Y N 1.589 121.724 120.300 -0.276 0.000 2.097 78 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 78 Y C 2.044 177.790 175.900 -0.257 0.000 1.152 78 Y CA 1.431 59.387 58.100 -0.241 0.000 1.136 78 Y CB -0.178 38.159 38.460 -0.205 0.000 0.975 78 Y HN -0.110 nan 8.280 nan 0.000 0.498 79 I N 0.551 120.943 120.570 -0.297 0.000 2.113 79 I HA -0.265 3.904 4.170 -0.001 0.000 0.238 79 I C 2.765 178.680 176.117 -0.337 0.000 1.070 79 I CA 1.523 62.606 61.300 -0.361 0.000 1.332 79 I CB -2.134 35.758 38.000 -0.180 0.000 1.044 79 I HN 0.324 nan 8.210 nan 0.000 0.402 80 A N 0.868 123.556 122.820 -0.220 0.000 1.903 80 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 80 A C 2.564 180.058 177.584 -0.151 0.000 1.191 80 A CA 2.274 54.247 52.037 -0.107 0.000 0.638 80 A CB -0.881 18.079 19.000 -0.066 0.000 0.823 80 A HN 0.379 nan 8.150 nan 0.000 0.451 81 R N -0.111 120.248 120.500 -0.235 0.000 2.103 81 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 81 R C 1.750 177.873 176.300 -0.295 0.000 1.142 81 R CA 1.987 57.957 56.100 -0.218 0.000 0.960 81 R CB -0.241 29.927 30.300 -0.220 0.000 0.858 81 R HN 0.543 nan 8.270 nan 0.000 0.439 82 K N -0.834 119.253 120.400 -0.522 0.000 2.555 82 K HA -0.062 4.257 4.320 -0.001 0.000 0.193 82 K C 0.222 176.420 176.600 -0.669 0.000 1.032 82 K CA 0.635 56.532 56.287 -0.650 0.000 1.004 82 K CB 0.191 32.152 32.500 -0.899 0.000 0.804 82 K HN 0.370 nan 8.250 nan 0.000 0.496 83 H N -0.902 118.077 119.070 -0.152 0.000 2.777 83 H HA 0.117 4.673 4.556 -0.001 0.000 0.244 83 H C -0.502 174.785 175.328 -0.068 0.000 1.185 83 H CA -0.529 55.448 56.048 -0.119 0.000 0.945 83 H CB -0.119 29.559 29.762 -0.141 0.000 1.994 83 H HN 0.138 nan 8.280 nan 0.000 0.638 84 N N 1.314 120.021 118.700 0.012 0.000 2.708 84 N HA -0.190 4.549 4.740 -0.001 0.000 0.251 84 N C -0.254 175.297 175.510 0.067 0.000 1.017 84 N CA 0.147 53.212 53.050 0.026 0.000 0.742 84 N CB -0.948 37.551 38.487 0.019 0.000 0.943 84 N HN 0.400 nan 8.380 nan 0.000 0.539 85 L N -0.768 120.512 121.223 0.096 0.000 2.848 85 L HA 0.306 4.646 4.340 -0.001 0.000 0.240 85 L C -0.296 176.707 176.870 0.222 0.000 1.232 85 L CA -0.366 54.565 54.840 0.151 0.000 1.031 85 L CB 0.127 42.297 42.059 0.185 0.000 1.338 85 L HN 0.320 nan 8.230 nan 0.000 0.509 86 C N -0.556 118.853 119.300 0.181 0.000 2.614 86 C HA 0.676 5.135 4.460 -0.001 0.000 0.320 86 C C 1.169 176.246 174.990 0.145 0.000 1.200 86 C CA -1.230 57.934 59.018 0.244 0.000 1.700 86 C CB 1.283 29.150 27.740 0.212 0.000 2.275 86 C HN 0.527 nan 8.230 nan 0.000 0.492 87 G N 0.950 109.835 108.800 0.142 0.000 2.562 87 G HA2 0.262 4.222 3.960 -0.001 0.000 0.233 87 G HA3 0.262 4.222 3.960 -0.001 0.000 0.233 87 G C 0.202 175.151 174.900 0.082 0.000 1.266 87 G CA 0.210 45.369 45.100 0.099 0.000 0.852 87 G HN 0.917 nan 8.290 nan 0.000 0.581 88 E N -0.590 119.649 120.200 0.065 0.000 2.434 88 E HA 0.130 4.479 4.350 -0.001 0.000 0.207 88 E C 1.005 177.632 176.600 0.046 0.000 0.929 88 E CA 0.352 56.783 56.400 0.051 0.000 1.001 88 E CB 0.770 30.495 29.700 0.041 0.000 1.016 88 E HN 0.497 nan 8.360 nan 0.000 0.502 89 S N -0.008 115.721 115.700 0.049 0.000 2.568 89 S HA 0.291 4.760 4.470 -0.001 0.000 0.302 89 S C 0.780 175.410 174.600 0.050 0.000 1.082 89 S CA -0.859 57.368 58.200 0.044 0.000 1.009 89 S CB 2.044 65.267 63.200 0.038 0.000 1.069 89 S HN -0.082 nan 8.310 nan 0.000 0.500 90 E N 1.444 121.670 120.200 0.044 0.000 2.136 90 E HA -0.230 4.119 4.350 -0.001 0.000 0.202 90 E C 1.542 178.175 176.600 0.055 0.000 1.019 90 E CA 1.525 57.954 56.400 0.047 0.000 0.819 90 E CB -0.152 29.571 29.700 0.039 0.000 0.739 90 E HN 0.603 nan 8.360 nan 0.000 0.458 91 K N 0.655 121.086 120.400 0.051 0.000 1.969 91 K HA -0.177 4.142 4.320 -0.001 0.000 0.216 91 K C 2.108 178.752 176.600 0.073 0.000 1.048 91 K CA 1.390 57.710 56.287 0.055 0.000 0.948 91 K CB -0.424 32.101 32.500 0.041 0.000 0.726 91 K HN 0.231 nan 8.250 nan 0.000 0.442 92 E N 1.023 121.266 120.200 0.071 0.000 2.209 92 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 92 E C 2.189 178.850 176.600 0.101 0.000 0.993 92 E CA 1.052 57.505 56.400 0.087 0.000 0.819 92 E CB -0.043 29.703 29.700 0.076 0.000 0.745 92 E HN 0.368 nan 8.360 nan 0.000 0.477 93 Q N 0.231 120.086 119.800 0.091 0.000 2.096 93 Q HA -0.047 4.292 4.340 -0.001 0.000 0.197 93 Q C 2.272 178.333 176.000 0.102 0.000 0.964 93 Q CA 0.785 56.647 55.803 0.097 0.000 0.838 93 Q CB 0.059 28.847 28.738 0.083 0.000 0.906 93 Q HN 0.332 nan 8.270 nan 0.000 0.444 94 I N 0.674 121.302 120.570 0.097 0.000 2.226 94 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 94 I C 2.288 178.484 176.117 0.133 0.000 1.100 94 I CA 1.174 62.533 61.300 0.098 0.000 1.374 94 I CB -0.228 37.825 38.000 0.088 0.000 1.057 94 I HN 0.175 nan 8.210 nan 0.000 0.413 95 R N 0.561 121.173 120.500 0.186 0.000 2.073 95 R HA -0.223 4.116 4.340 -0.001 0.000 0.234 95 R C 2.188 178.621 176.300 0.223 0.000 1.134 95 R CA 1.675 57.968 56.100 0.322 0.000 0.952 95 R CB -0.536 30.002 30.300 0.397 0.000 0.850 95 R HN 0.439 nan 8.270 nan 0.000 0.433 96 E N 1.086 121.377 120.200 0.153 0.000 2.070 96 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 96 E C 1.253 177.905 176.600 0.086 0.000 1.004 96 E CA 1.842 58.287 56.400 0.076 0.000 0.805 96 E CB 0.071 29.819 29.700 0.080 0.000 0.744 96 E HN 0.259 nan 8.360 nan 0.000 0.451 97 D N 0.356 120.821 120.400 0.107 0.000 2.123 97 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 97 D C 2.185 178.521 176.300 0.060 0.000 0.976 97 D CA 0.905 54.965 54.000 0.101 0.000 0.831 97 D CB -0.269 40.582 40.800 0.086 0.000 0.974 97 D HN 0.325 nan 8.370 nan 0.000 0.469 98 I N 0.993 121.583 120.570 0.033 0.000 2.118 98 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 98 I C 2.509 178.577 176.117 -0.080 0.000 1.070 98 I CA 0.970 62.249 61.300 -0.036 0.000 1.327 98 I CB -0.284 37.678 38.000 -0.064 0.000 1.034 98 I HN -0.021 nan 8.210 nan 0.000 0.405 99 L N 0.209 121.394 121.223 -0.063 0.000 1.994 99 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 99 L C 2.673 179.666 176.870 0.206 0.000 1.071 99 L CA 1.642 56.484 54.840 0.003 0.000 0.745 99 L CB -0.843 41.289 42.059 0.121 0.000 0.892 99 L HN 0.334 nan 8.230 nan 0.000 0.431 100 E N 0.800 121.088 120.200 0.147 0.000 2.086 100 E HA -0.300 4.049 4.350 -0.001 0.000 0.200 100 E C 1.821 178.512 176.600 0.150 0.000 1.012 100 E CA 2.281 58.789 56.400 0.181 0.000 0.812 100 E CB -0.006 29.832 29.700 0.229 0.000 0.743 100 E HN 0.490 nan 8.360 nan 0.000 0.453 101 N N -0.321 118.432 118.700 0.087 0.000 2.148 101 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 101 N C 1.780 177.302 175.510 0.021 0.000 1.031 101 N CA 1.235 54.313 53.050 0.046 0.000 0.848 101 N CB -0.244 38.252 38.487 0.016 0.000 1.005 101 N HN 0.073 nan 8.380 nan 0.000 0.427 102 Q N 0.444 120.222 119.800 -0.037 0.000 2.029 102 Q HA -0.141 4.199 4.340 -0.001 0.000 0.209 102 Q C 1.486 177.442 176.000 -0.073 0.000 0.999 102 Q CA 1.820 57.552 55.803 -0.118 0.000 0.857 102 Q CB -0.680 27.898 28.738 -0.267 0.000 0.926 102 Q HN 0.370 nan 8.270 nan 0.000 0.415 103 F N -0.570 119.363 119.950 -0.027 0.000 2.192 103 F HA -0.228 4.298 4.527 -0.000 0.000 0.301 103 F C 2.170 177.942 175.800 -0.047 0.000 1.079 103 F CA 1.470 59.426 58.000 -0.073 0.000 1.303 103 F CB -0.533 38.354 39.000 -0.188 0.000 1.024 103 F HN 0.267 nan 8.300 nan 0.000 0.494 104 M N 0.525 120.205 119.600 0.132 0.000 2.077 104 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 104 M C 1.734 178.055 176.300 0.035 0.000 1.070 104 M CA 1.796 57.135 55.300 0.066 0.000 1.125 104 M CB -0.752 31.876 32.600 0.047 0.000 1.339 104 M HN -0.068 nan 8.290 nan 0.000 0.409 105 D N -0.411 120.001 120.400 0.020 0.000 2.104 105 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 105 D C 1.992 178.307 176.300 0.025 0.000 0.994 105 D CA 1.886 55.889 54.000 0.005 0.000 0.830 105 D CB -0.639 40.150 40.800 -0.017 0.000 0.959 105 D HN 0.376 nan 8.370 nan 0.000 0.452 106 S N 0.324 116.050 115.700 0.044 0.000 2.382 106 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 106 S C 1.891 176.555 174.600 0.107 0.000 1.027 106 S CA 0.748 59.005 58.200 0.094 0.000 0.991 106 S CB -0.066 63.210 63.200 0.127 0.000 0.823 106 S HN 0.215 nan 8.310 nan 0.000 0.469 107 R N 0.363 120.905 120.500 0.070 0.000 2.096 107 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 107 R C 2.145 178.433 176.300 -0.019 0.000 1.127 107 R CA 1.167 57.282 56.100 0.024 0.000 0.968 107 R CB -0.173 30.131 30.300 0.007 0.000 0.861 107 R HN 0.311 nan 8.270 nan 0.000 0.440 108 M N 0.336 119.925 119.600 -0.018 0.000 2.077 108 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 108 M C 2.092 178.368 176.300 -0.040 0.000 1.070 108 M CA 1.530 56.792 55.300 -0.063 0.000 1.125 108 M CB -1.128 31.445 32.600 -0.046 0.000 1.339 108 M HN 0.068 nan 8.290 nan 0.000 0.409 109 Q N 0.321 120.152 119.800 0.052 0.000 2.082 109 Q HA -0.195 4.144 4.340 -0.001 0.000 0.211 109 Q C 2.201 178.260 176.000 0.099 0.000 1.002 109 Q CA 1.386 57.282 55.803 0.156 0.000 0.868 109 Q CB -1.157 27.759 28.738 0.298 0.000 0.931 109 Q HN 0.430 nan 8.270 nan 0.000 0.414 110 L N 0.388 121.593 121.223 -0.030 0.000 2.027 110 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 110 L C 2.177 178.900 176.870 -0.245 0.000 1.074 110 L CA 2.018 56.582 54.840 -0.460 0.000 0.745 110 L CB -1.263 40.575 42.059 -0.368 0.000 0.898 110 L HN 0.180 nan 8.230 nan 0.000 0.433 111 A N -0.010 122.719 122.820 -0.152 0.000 1.978 111 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 111 A C 2.393 179.874 177.584 -0.171 0.000 1.170 111 A CA 1.948 53.889 52.037 -0.160 0.000 0.636 111 A CB -0.551 18.279 19.000 -0.284 0.000 0.810 111 A HN 0.521 nan 8.150 nan 0.000 0.448 112 K N -0.147 120.164 120.400 -0.148 0.000 2.044 112 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 112 K C 1.878 178.516 176.600 0.062 0.000 1.049 112 K CA 1.678 57.933 56.287 -0.054 0.000 0.927 112 K CB -0.406 32.091 32.500 -0.005 0.000 0.713 112 K HN 0.478 nan 8.250 nan 0.000 0.443 113 L N 0.758 122.009 121.223 0.047 0.000 1.997 113 L HA -0.357 3.982 4.340 -0.001 0.000 0.216 113 L C 2.793 179.767 176.870 0.174 0.000 1.074 113 L CA 1.783 56.727 54.840 0.173 0.000 0.763 113 L CB -0.686 41.456 42.059 0.140 0.000 0.890 113 L HN 0.448 nan 8.230 nan 0.000 0.434 114 C N -1.774 117.571 119.300 0.076 0.000 2.429 114 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 114 C C 2.647 177.741 174.990 0.174 0.000 1.262 114 C CA -0.002 59.044 59.018 0.047 0.000 1.733 114 C CB -1.012 26.915 27.740 0.312 0.000 2.010 114 C HN 0.434 nan 8.230 nan 0.000 0.483 115 Y N 1.014 121.332 120.300 0.030 0.000 2.242 115 Y HA -0.006 4.544 4.550 -0.001 0.000 0.291 115 Y C 1.063 176.972 175.900 0.016 0.000 1.137 115 Y CA 0.989 59.104 58.100 0.024 0.000 1.181 115 Y CB -0.795 37.687 38.460 0.038 0.000 0.989 115 Y HN 0.346 nan 8.280 nan 0.000 0.527 116 D N -0.237 120.281 120.400 0.197 0.000 2.312 116 D HA 0.114 4.754 4.640 -0.001 0.000 0.252 116 D C -1.882 174.482 176.300 0.107 0.000 1.150 116 D CA -1.794 52.285 54.000 0.132 0.000 0.870 116 D CB 1.377 42.255 40.800 0.129 0.000 1.153 116 D HN -0.078 nan 8.370 nan 0.000 0.457 117 P HA -0.115 nan 4.420 nan 0.000 0.216 117 P C 0.060 177.413 177.300 0.088 0.000 1.153 117 P CA 0.909 64.041 63.100 0.055 0.000 0.858 117 P CB 0.181 31.901 31.700 0.033 0.000 0.789 118 D N -1.721 118.730 120.400 0.085 0.000 3.008 118 D HA 0.004 4.643 4.640 -0.001 0.000 0.242 118 D C 0.954 177.313 176.300 0.098 0.000 1.222 118 D CA -0.290 53.755 54.000 0.075 0.000 0.883 118 D CB -1.114 39.711 40.800 0.042 0.000 1.110 118 D HN -0.048 nan 8.370 nan 0.000 0.455 119 F N 1.725 121.665 119.950 -0.017 0.000 2.031 119 F HA -0.204 4.322 4.527 -0.001 0.000 0.295 119 F C 2.078 177.861 175.800 -0.027 0.000 1.133 119 F CA 2.150 60.129 58.000 -0.034 0.000 1.188 119 F CB -0.360 38.602 39.000 -0.063 0.000 0.974 119 F HN 0.215 nan 8.300 nan 0.000 0.473 120 E N 0.343 120.457 120.200 -0.142 0.000 2.136 120 E HA -0.292 4.058 4.350 -0.001 0.000 0.202 120 E C 1.879 178.337 176.600 -0.236 0.000 1.019 120 E CA 1.971 58.216 56.400 -0.258 0.000 0.819 120 E CB -0.706 28.981 29.700 -0.022 0.000 0.739 120 E HN 0.404 nan 8.360 nan 0.000 0.458 121 K N -0.105 120.216 120.400 -0.130 0.000 2.228 121 K HA 0.035 4.355 4.320 -0.001 0.000 0.202 121 K C 1.894 178.432 176.600 -0.105 0.000 1.051 121 K CA 0.507 56.740 56.287 -0.091 0.000 0.960 121 K CB 0.166 32.642 32.500 -0.040 0.000 0.743 121 K HN 0.248 nan 8.250 nan 0.000 0.458 122 L N 1.062 122.207 121.223 -0.130 0.000 2.529 122 L HA 0.090 4.429 4.340 -0.001 0.000 0.223 122 L C 2.208 178.994 176.870 -0.139 0.000 1.113 122 L CA 0.685 55.470 54.840 -0.092 0.000 0.861 122 L CB -0.596 41.448 42.059 -0.025 0.000 1.012 122 L HN 0.160 nan 8.230 nan 0.000 0.461 123 K N 1.392 121.581 120.400 -0.351 0.000 2.044 123 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 123 K C -0.458 176.118 176.600 -0.040 0.000 1.049 123 K CA 1.740 57.807 56.287 -0.366 0.000 0.927 123 K CB -0.634 31.418 32.500 -0.747 0.000 0.713 123 K HN 0.172 nan 8.250 nan 0.000 0.443 124 P HA -0.216 nan 4.420 nan 0.000 0.216 124 P C 0.904 178.233 177.300 0.050 0.000 1.154 124 P CA 1.573 64.674 63.100 0.002 0.000 0.865 124 P CB -0.000 31.683 31.700 -0.029 0.000 0.789 125 E N -0.589 119.635 120.200 0.040 0.000 2.086 125 E HA -0.247 4.103 4.350 -0.001 0.000 0.205 125 E C 2.180 178.833 176.600 0.088 0.000 1.027 125 E CA 1.477 57.907 56.400 0.050 0.000 0.830 125 E CB -1.302 28.425 29.700 0.046 0.000 0.751 125 E HN 0.249 nan 8.360 nan 0.000 0.456 126 Y N -0.165 120.165 120.300 0.050 0.000 2.181 126 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 126 Y C 2.091 178.083 175.900 0.153 0.000 1.146 126 Y CA 1.365 59.523 58.100 0.096 0.000 1.164 126 Y CB -0.204 38.316 38.460 0.100 0.000 0.982 126 Y HN 0.141 nan 8.280 nan 0.000 0.515 127 L N 1.053 122.486 121.223 0.350 0.000 2.012 127 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 127 L C 2.398 179.311 176.870 0.072 0.000 1.073 127 L CA 2.648 57.622 54.840 0.223 0.000 0.748 127 L CB -1.334 40.794 42.059 0.114 0.000 0.891 127 L HN 0.595 nan 8.230 nan 0.000 0.431 128 Q N -1.236 118.585 119.800 0.036 0.000 2.167 128 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 128 Q C 1.882 177.867 176.000 -0.026 0.000 0.970 128 Q CA 1.648 57.453 55.803 0.003 0.000 0.855 128 Q CB -0.375 28.362 28.738 -0.001 0.000 0.911 128 Q HN 0.419 nan 8.270 nan 0.000 0.438 129 A N 1.213 123.989 122.820 -0.074 0.000 2.021 129 A HA 0.075 4.394 4.320 -0.001 0.000 0.216 129 A C 2.055 179.550 177.584 -0.148 0.000 1.163 129 A CA 0.235 52.198 52.037 -0.123 0.000 0.676 129 A CB -0.471 18.422 19.000 -0.177 0.000 0.818 129 A HN 0.354 nan 8.150 nan 0.000 0.453 130 L N -0.243 120.878 121.223 -0.170 0.000 2.017 130 L HA -0.273 4.066 4.340 -0.001 0.000 0.234 130 L C -0.327 176.535 176.870 -0.013 0.000 1.097 130 L CA 2.590 57.370 54.840 -0.100 0.000 0.816 130 L CB -1.573 40.519 42.059 0.055 0.000 0.914 130 L HN 0.228 nan 8.230 nan 0.000 0.444 131 P HA -0.250 nan 4.420 nan 0.000 0.218 131 P C 1.363 178.705 177.300 0.071 0.000 1.154 131 P CA 1.765 64.972 63.100 0.179 0.000 0.872 131 P CB -0.035 31.772 31.700 0.178 0.000 0.790 132 E N -0.171 120.027 120.200 -0.004 0.000 2.058 132 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 132 E C 1.728 178.247 176.600 -0.135 0.000 0.997 132 E CA 1.930 58.297 56.400 -0.054 0.000 0.801 132 E CB -0.386 29.274 29.700 -0.067 0.000 0.746 132 E HN 0.174 nan 8.360 nan 0.000 0.450 133 M N -0.495 119.005 119.600 -0.167 0.000 2.562 133 M HA 0.021 4.500 4.480 -0.001 0.000 0.257 133 M C 1.515 177.652 176.300 -0.272 0.000 1.099 133 M CA 1.013 56.159 55.300 -0.257 0.000 1.099 133 M CB 0.135 32.607 32.600 -0.212 0.000 1.427 133 M HN 0.027 nan 8.290 nan 0.000 0.489 134 L N 1.597 122.686 121.223 -0.224 0.000 2.084 134 L HA 0.012 4.351 4.340 -0.001 0.000 0.202 134 L C 2.523 179.031 176.870 -0.604 0.000 1.074 134 L CA 2.069 56.688 54.840 -0.369 0.000 0.757 134 L CB -1.248 40.488 42.059 -0.539 0.000 0.918 134 L HN 0.606 nan 8.230 nan 0.000 0.444 135 K N -0.021 120.039 120.400 -0.567 0.000 2.160 135 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 135 K C 2.043 178.552 176.600 -0.153 0.000 1.047 135 K CA 1.406 57.537 56.287 -0.260 0.000 0.930 135 K CB -0.565 31.986 32.500 0.085 0.000 0.720 135 K HN 0.227 nan 8.250 nan 0.000 0.450 136 L N -0.086 121.005 121.223 -0.220 0.000 2.017 136 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 136 L C 2.437 179.207 176.870 -0.167 0.000 1.073 136 L CA 1.366 56.063 54.840 -0.239 0.000 0.745 136 L CB -0.567 41.237 42.059 -0.424 0.000 0.894 136 L HN 0.117 nan 8.230 nan 0.000 0.432 137 Y N 0.287 120.533 120.300 -0.090 0.000 2.163 137 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 137 Y C 3.109 179.058 175.900 0.081 0.000 1.136 137 Y CA 1.222 59.357 58.100 0.059 0.000 1.147 137 Y CB -0.974 37.511 38.460 0.041 0.000 0.987 137 Y HN 0.259 nan 8.280 nan 0.000 0.509 138 S N -0.543 115.211 115.700 0.089 0.000 2.442 138 S HA -0.239 4.230 4.470 -0.001 0.000 0.236 138 S C 1.899 176.525 174.600 0.043 0.000 1.007 138 S CA 1.370 59.586 58.200 0.026 0.000 0.965 138 S CB -0.393 62.815 63.200 0.013 0.000 0.773 138 S HN 0.602 nan 8.310 nan 0.000 0.504 139 Q N -0.115 119.724 119.800 0.065 0.000 2.089 139 Q HA 0.050 4.389 4.340 -0.001 0.000 0.195 139 Q C 1.899 177.948 176.000 0.082 0.000 0.963 139 Q CA 0.798 56.637 55.803 0.060 0.000 0.834 139 Q CB -0.232 28.537 28.738 0.051 0.000 0.906 139 Q HN 0.592 nan 8.270 nan 0.000 0.452 140 F N 1.127 121.078 119.950 0.001 0.000 2.126 140 F HA -0.265 4.261 4.527 -0.002 0.000 0.299 140 F C 1.858 177.657 175.800 -0.001 0.000 1.096 140 F CA 1.324 59.347 58.000 0.038 0.000 1.255 140 F CB -0.219 38.854 39.000 0.122 0.000 0.997 140 F HN 0.223 nan 8.300 nan 0.000 0.479 141 L N 0.452 121.695 121.223 0.035 0.000 2.005 141 L HA 0.146 4.486 4.340 -0.001 0.000 0.207 141 L C 1.889 178.618 176.870 -0.234 0.000 1.072 141 L CA 1.789 56.431 54.840 -0.330 0.000 0.744 141 L CB -1.329 40.283 42.059 -0.746 0.000 0.895 141 L HN 0.492 nan 8.230 nan 0.000 0.433 142 G N -0.375 108.342 108.800 -0.137 0.000 2.622 142 G HA2 -0.515 3.444 3.960 -0.001 0.000 0.307 142 G HA3 -0.515 3.444 3.960 -0.001 0.000 0.307 142 G C 1.029 175.872 174.900 -0.095 0.000 1.226 142 G CA 0.639 45.683 45.100 -0.094 0.000 0.997 142 G HN 0.507 nan 8.290 nan 0.000 0.551 143 K N 1.418 121.766 120.400 -0.086 0.000 2.458 143 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 143 K C 0.864 177.411 176.600 -0.088 0.000 1.024 143 K CA 0.247 56.489 56.287 -0.074 0.000 1.108 143 K CB -0.145 32.321 32.500 -0.056 0.000 0.846 143 K HN 0.595 nan 8.250 nan 0.000 0.518 144 Q N 1.073 120.805 119.800 -0.112 0.000 2.314 144 Q HA 0.056 4.396 4.340 -0.001 0.000 0.258 144 Q C -1.726 174.196 176.000 -0.128 0.000 0.954 144 Q CA -1.715 54.031 55.803 -0.096 0.000 0.890 144 Q CB 1.000 29.686 28.738 -0.087 0.000 1.210 144 Q HN 0.083 nan 8.270 nan 0.000 0.410 145 P HA -0.132 nan 4.420 nan 0.000 0.219 145 P C -0.685 176.260 177.300 -0.592 0.000 1.150 145 P CA 1.194 64.041 63.100 -0.422 0.000 0.814 145 P CB 0.316 31.757 31.700 -0.432 0.000 0.787 146 W N -2.424 118.931 121.300 0.093 0.000 2.915 146 W HA 0.407 5.066 4.660 -0.001 0.000 0.337 146 W C 0.895 177.527 176.519 0.188 0.000 1.102 146 W CA -0.964 56.506 57.345 0.207 0.000 1.224 146 W CB 0.357 29.898 29.460 0.134 0.000 1.416 146 W HN -0.289 nan 8.180 nan 0.000 0.503 147 F N 0.982 121.184 119.950 0.419 0.000 2.135 147 F HA -0.320 4.206 4.527 -0.001 0.000 0.300 147 F C 1.843 177.775 175.800 0.221 0.000 1.074 147 F CA 1.737 59.897 58.000 0.267 0.000 1.262 147 F CB -0.352 38.795 39.000 0.246 0.000 1.013 147 F HN 0.272 nan 8.300 nan 0.000 0.489 148 L N -1.981 119.466 121.223 0.373 0.000 2.202 148 L HA 0.245 4.584 4.340 -0.001 0.000 0.205 148 L C 1.610 178.564 176.870 0.140 0.000 1.083 148 L CA 1.452 56.428 54.840 0.228 0.000 0.790 148 L CB -0.591 41.574 42.059 0.177 0.000 0.942 148 L HN 0.223 nan 8.230 nan 0.000 0.452 149 G N -1.896 107.012 108.800 0.180 0.000 2.600 149 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.072 149 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.072 149 G C -0.846 174.170 174.900 0.194 0.000 1.051 149 G CA -0.000 45.175 45.100 0.125 0.000 1.230 149 G HN -0.030 nan 8.290 nan 0.000 0.547 150 D N 0.679 121.179 120.400 0.168 0.000 2.340 150 D HA 0.278 4.918 4.640 -0.001 0.000 0.217 150 D C 0.438 176.884 176.300 0.244 0.000 1.081 150 D CA 0.415 54.539 54.000 0.208 0.000 0.842 150 D CB 0.636 41.505 40.800 0.116 0.000 0.934 150 D HN 0.297 nan 8.370 nan 0.000 0.511 151 K N 0.964 121.480 120.400 0.193 0.000 2.422 151 K HA 0.413 4.733 4.320 -0.001 0.000 0.251 151 K C -1.261 175.275 176.600 -0.107 0.000 0.933 151 K CA -0.829 55.482 56.287 0.040 0.000 0.798 151 K CB 2.039 34.561 32.500 0.036 0.000 1.238 151 K HN -0.044 nan 8.250 nan 0.000 0.428 152 I N 3.642 123.951 120.570 -0.435 0.000 2.365 152 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 152 I C -0.320 175.672 176.117 -0.208 0.000 1.004 152 I CA 0.091 61.016 61.300 -0.626 0.000 1.311 152 I CB 1.162 38.372 38.000 -1.317 0.000 1.401 152 I HN 0.842 nan 8.210 nan 0.000 0.491 153 T N 2.862 117.368 114.554 -0.080 0.000 2.883 153 T HA 0.326 4.676 4.350 -0.001 0.000 0.284 153 T C 0.804 175.577 174.700 0.121 0.000 1.041 153 T CA -0.534 61.584 62.100 0.029 0.000 1.007 153 T CB 1.037 69.889 68.868 -0.027 0.000 1.220 153 T HN 0.571 nan 8.240 nan 0.000 0.552 154 F N 0.433 120.467 119.950 0.139 0.000 2.216 154 F HA 0.004 4.531 4.527 -0.001 0.000 0.300 154 F C 1.816 177.744 175.800 0.213 0.000 1.085 154 F CA 0.785 58.889 58.000 0.172 0.000 1.326 154 F CB -1.614 37.398 39.000 0.019 0.000 1.027 154 F HN 0.249 nan 8.300 nan 0.000 0.497 155 V N 1.345 120.783 119.914 -0.793 0.000 2.660 155 V HA -0.289 3.830 4.120 -0.001 0.000 0.257 155 V C 1.955 177.882 176.094 -0.277 0.000 1.088 155 V CA 2.054 63.989 62.300 -0.607 0.000 1.106 155 V CB -0.997 30.472 31.823 -0.590 0.000 0.686 155 V HN 0.465 nan 8.190 nan 0.000 0.481 156 D N -0.128 120.266 120.400 -0.009 0.000 2.162 156 D HA -0.084 4.556 4.640 -0.001 0.000 0.203 156 D C 2.032 178.383 176.300 0.084 0.000 0.967 156 D CA 1.088 55.187 54.000 0.164 0.000 0.840 156 D CB -0.080 40.919 40.800 0.331 0.000 0.972 156 D HN 0.489 nan 8.370 nan 0.000 0.482 157 F N 1.433 121.470 119.950 0.144 0.000 2.216 157 F HA -0.097 4.429 4.527 -0.001 0.000 0.300 157 F C 2.395 178.143 175.800 -0.086 0.000 1.085 157 F CA 0.634 58.717 58.000 0.138 0.000 1.326 157 F CB -0.344 38.735 39.000 0.132 0.000 1.027 157 F HN -0.065 nan 8.300 nan 0.000 0.497 158 I N -0.654 119.891 120.570 -0.043 0.000 2.193 158 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 158 I C 2.679 178.432 176.117 -0.606 0.000 1.084 158 I CA 0.960 62.097 61.300 -0.271 0.000 1.365 158 I CB -0.936 36.868 38.000 -0.327 0.000 1.064 158 I HN 0.072 nan 8.210 nan 0.000 0.410 159 A N 0.975 123.207 122.820 -0.979 0.000 1.849 159 A HA -0.339 3.980 4.320 -0.001 0.000 0.217 159 A C 2.349 179.660 177.584 -0.455 0.000 1.202 159 A CA 2.226 53.518 52.037 -1.242 0.000 0.629 159 A CB -1.455 16.850 19.000 -1.159 0.000 0.834 159 A HN 0.540 nan 8.150 nan 0.000 0.447 160 Y N 1.113 121.237 120.300 -0.294 0.000 2.096 160 Y HA -0.330 4.220 4.550 -0.001 0.000 0.278 160 Y C 2.025 177.764 175.900 -0.268 0.000 1.192 160 Y CA 2.414 60.334 58.100 -0.299 0.000 1.143 160 Y CB -0.769 36.965 38.460 -1.211 0.000 0.963 160 Y HN 0.476 nan 8.280 nan 0.000 0.505 161 D N -0.547 119.538 120.400 -0.524 0.000 2.084 161 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 161 D C 2.140 178.267 176.300 -0.288 0.000 0.990 161 D CA 1.973 55.706 54.000 -0.446 0.000 0.826 161 D CB -0.305 40.376 40.800 -0.197 0.000 0.971 161 D HN 0.244 nan 8.370 nan 0.000 0.453 162 V N 0.448 120.232 119.914 -0.215 0.000 2.720 162 V HA -0.168 3.951 4.120 -0.001 0.000 0.256 162 V C 2.365 178.431 176.094 -0.046 0.000 1.082 162 V CA 1.041 63.291 62.300 -0.083 0.000 1.101 162 V CB -0.412 31.429 31.823 0.031 0.000 0.693 162 V HN 0.286 nan 8.190 nan 0.000 0.479 163 L N -0.521 120.639 121.223 -0.104 0.000 2.354 163 L HA 0.028 4.368 4.340 -0.001 0.000 0.212 163 L C 2.481 179.340 176.870 -0.018 0.000 1.091 163 L CA 1.017 55.849 54.840 -0.013 0.000 0.828 163 L CB -0.295 41.790 42.059 0.043 0.000 0.973 163 L HN 0.334 nan 8.230 nan 0.000 0.461 164 E N 0.382 120.470 120.200 -0.187 0.000 2.112 164 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 164 E C 2.279 178.859 176.600 -0.032 0.000 0.979 164 E CA 0.504 56.810 56.400 -0.156 0.000 0.814 164 E CB 0.223 29.673 29.700 -0.417 0.000 0.762 164 E HN 0.263 nan 8.360 nan 0.000 0.460 165 R N 0.628 121.098 120.500 -0.050 0.000 2.103 165 R HA -0.113 4.226 4.340 -0.001 0.000 0.242 165 R C 1.958 178.362 176.300 0.172 0.000 1.142 165 R CA 1.303 57.418 56.100 0.025 0.000 0.960 165 R CB -0.557 29.731 30.300 -0.020 0.000 0.858 165 R HN 0.333 nan 8.270 nan 0.000 0.439 166 N N 0.691 119.506 118.700 0.192 0.000 2.396 166 N HA -0.134 4.605 4.740 -0.001 0.000 0.180 166 N C 1.782 177.472 175.510 0.301 0.000 1.028 166 N CA 0.599 53.849 53.050 0.334 0.000 0.893 166 N CB 0.050 38.730 38.487 0.322 0.000 0.967 166 N HN 0.409 nan 8.380 nan 0.000 0.440 167 Q N 0.962 120.883 119.800 0.202 0.000 2.123 167 Q HA -0.078 4.262 4.340 -0.001 0.000 0.199 167 Q C 2.079 178.184 176.000 0.176 0.000 0.966 167 Q CA 1.138 57.042 55.803 0.169 0.000 0.845 167 Q CB 0.285 29.103 28.738 0.134 0.000 0.907 167 Q HN 0.279 nan 8.270 nan 0.000 0.439 168 V N -1.428 118.608 119.914 0.203 0.000 2.719 168 V HA -0.104 4.015 4.120 -0.001 0.000 0.252 168 V C 1.983 178.288 176.094 0.352 0.000 1.065 168 V CA 1.130 63.564 62.300 0.223 0.000 1.086 168 V CB -0.882 31.045 31.823 0.173 0.000 0.700 168 V HN 0.358 nan 8.190 nan 0.000 0.467 169 F N 2.648 122.754 119.950 0.260 0.000 2.084 169 F HA 0.133 4.659 4.527 -0.001 0.000 0.296 169 F C 1.158 177.051 175.800 0.154 0.000 1.111 169 F CA 1.829 59.989 58.000 0.267 0.000 1.224 169 F CB -0.072 39.062 39.000 0.222 0.000 0.991 169 F HN 0.449 nan 8.300 nan 0.000 0.471 170 E N -0.243 119.912 120.200 -0.075 0.000 2.409 170 E HA 0.322 4.671 4.350 -0.001 0.000 0.259 170 E C -2.381 174.219 176.600 -0.001 0.000 0.932 170 E CA -2.441 53.843 56.400 -0.194 0.000 0.809 170 E CB 1.426 30.883 29.700 -0.406 0.000 1.341 170 E HN -0.074 nan 8.360 nan 0.000 0.405 171 P HA -0.106 nan 4.420 nan 0.000 0.218 171 P C 0.639 177.974 177.300 0.059 0.000 1.148 171 P CA 1.078 64.215 63.100 0.062 0.000 0.822 171 P CB 0.388 32.121 31.700 0.055 0.000 0.784 172 S N -0.846 114.872 115.700 0.030 0.000 2.515 172 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 172 S C 1.976 176.611 174.600 0.059 0.000 0.987 172 S CA 1.113 59.331 58.200 0.030 0.000 0.936 172 S CB -1.536 61.665 63.200 0.001 0.000 0.766 172 S HN 0.425 nan 8.310 nan 0.000 0.528 173 C N 1.004 120.357 119.300 0.089 0.000 2.403 173 C HA 0.054 4.513 4.460 -0.001 0.000 0.282 173 C C 1.936 177.086 174.990 0.265 0.000 1.297 173 C CA 0.283 59.399 59.018 0.164 0.000 1.785 173 C CB -1.646 26.202 27.740 0.181 0.000 1.963 173 C HN 0.509 nan 8.230 nan 0.000 0.507 174 L N 0.333 121.690 121.223 0.223 0.000 2.616 174 L HA 0.168 4.508 4.340 -0.001 0.000 0.229 174 L C 1.904 178.883 176.870 0.182 0.000 1.110 174 L CA 0.380 55.392 54.840 0.288 0.000 0.884 174 L CB -0.465 41.733 42.059 0.233 0.000 1.115 174 L HN 0.120 nan 8.230 nan 0.000 0.481 175 D N 1.299 121.747 120.400 0.079 0.000 2.182 175 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 175 D C 2.136 178.385 176.300 -0.085 0.000 0.986 175 D CA 1.442 55.447 54.000 0.008 0.000 0.847 175 D CB 0.151 40.948 40.800 -0.006 0.000 0.942 175 D HN 0.310 nan 8.370 nan 0.000 0.467 176 A N -0.509 122.169 122.820 -0.236 0.000 2.169 176 A HA 0.055 4.374 4.320 -0.001 0.000 0.212 176 A C 0.247 177.438 177.584 -0.655 0.000 1.153 176 A CA 0.104 51.848 52.037 -0.487 0.000 0.756 176 A CB -0.178 18.413 19.000 -0.683 0.000 0.813 176 A HN 0.076 nan 8.150 nan 0.000 0.471 177 F N 0.478 120.453 119.950 0.042 0.000 2.310 177 F HA 0.318 4.844 4.527 -0.002 0.000 0.365 177 F C -1.506 174.323 175.800 0.048 0.000 1.080 177 F CA -2.637 55.391 58.000 0.047 0.000 1.187 177 F CB 1.061 40.102 39.000 0.067 0.000 1.465 177 F HN 0.034 nan 8.300 nan 0.000 0.496 178 P HA -0.232 nan 4.420 nan 0.000 0.214 178 P C 1.300 178.664 177.300 0.107 0.000 1.163 178 P CA 1.823 64.976 63.100 0.089 0.000 0.883 178 P CB 0.174 31.899 31.700 0.042 0.000 0.788 179 N N 0.838 119.599 118.700 0.102 0.000 2.149 179 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 179 N C 2.042 177.624 175.510 0.120 0.000 1.019 179 N CA 1.246 54.341 53.050 0.075 0.000 0.857 179 N CB -1.390 37.115 38.487 0.031 0.000 0.997 179 N HN 0.239 nan 8.380 nan 0.000 0.426 180 L N 1.088 122.410 121.223 0.165 0.000 2.027 180 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 180 L C 2.739 179.769 176.870 0.267 0.000 1.074 180 L CA 1.754 56.711 54.840 0.196 0.000 0.745 180 L CB -0.416 41.751 42.059 0.180 0.000 0.898 180 L HN 0.359 nan 8.230 nan 0.000 0.433 181 K N -0.756 119.778 120.400 0.223 0.000 2.148 181 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 181 K C 1.379 178.071 176.600 0.155 0.000 1.050 181 K CA 1.579 57.981 56.287 0.193 0.000 0.942 181 K CB -0.311 32.281 32.500 0.153 0.000 0.724 181 K HN 0.202 nan 8.250 nan 0.000 0.446 182 D N 0.807 121.280 120.400 0.121 0.000 2.144 182 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 182 D C 1.674 177.992 176.300 0.030 0.000 0.978 182 D CA 0.840 54.871 54.000 0.052 0.000 0.833 182 D CB -0.278 40.534 40.800 0.020 0.000 0.961 182 D HN 0.258 nan 8.370 nan 0.000 0.470 183 F N 1.742 121.673 119.950 -0.032 0.000 2.095 183 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 183 F C 2.118 177.936 175.800 0.030 0.000 1.104 183 F CA 1.311 59.279 58.000 -0.052 0.000 1.232 183 F CB -0.293 38.709 39.000 0.004 0.000 0.987 183 F HN -0.143 nan 8.300 nan 0.000 0.475 184 I N 0.347 120.989 120.570 0.120 0.000 2.226 184 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 184 I C 2.516 178.628 176.117 -0.008 0.000 1.100 184 I CA 1.462 62.828 61.300 0.110 0.000 1.374 184 I CB -0.773 37.413 38.000 0.311 0.000 1.057 184 I HN 0.272 nan 8.210 nan 0.000 0.413 185 S N 0.791 116.487 115.700 -0.006 0.000 2.423 185 S HA -0.199 4.271 4.470 -0.001 0.000 0.231 185 S C 2.014 176.555 174.600 -0.099 0.000 1.014 185 S CA 0.884 59.070 58.200 -0.023 0.000 0.965 185 S CB -0.461 62.736 63.200 -0.006 0.000 0.785 185 S HN 0.453 nan 8.310 nan 0.000 0.495 186 R N 0.171 120.548 120.500 -0.204 0.000 2.075 186 R HA 0.058 4.397 4.340 -0.001 0.000 0.226 186 R C 2.085 178.237 176.300 -0.247 0.000 1.114 186 R CA 0.993 56.916 56.100 -0.295 0.000 0.972 186 R CB -0.478 29.501 30.300 -0.535 0.000 0.869 186 R HN 0.402 nan 8.270 nan 0.000 0.437 187 F N 2.048 121.709 119.950 -0.480 0.000 2.102 187 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 187 F C 0.892 176.457 175.800 -0.392 0.000 1.105 187 F CA 1.462 59.195 58.000 -0.446 0.000 1.239 187 F CB 0.077 38.622 39.000 -0.758 0.000 0.991 187 F HN 0.035 nan 8.300 nan 0.000 0.474 188 E N -0.166 119.992 120.200 -0.070 0.000 2.545 188 E HA 0.142 4.491 4.350 -0.001 0.000 0.271 188 E C 0.940 177.509 176.600 -0.052 0.000 1.508 188 E CA 0.335 56.710 56.400 -0.042 0.000 1.774 188 E CB -0.461 29.258 29.700 0.031 0.000 1.460 188 E HN 0.573 nan 8.360 nan 0.000 0.449 189 G N 0.165 108.906 108.800 -0.098 0.000 2.578 189 G HA2 0.028 3.987 3.960 -0.001 0.000 0.184 189 G HA3 0.028 3.987 3.960 -0.001 0.000 0.184 189 G C 0.201 175.063 174.900 -0.063 0.000 1.289 189 G CA -0.399 44.661 45.100 -0.066 0.000 0.847 189 G HN 0.089 nan 8.290 nan 0.000 0.880 190 L N 2.288 123.440 121.223 -0.119 0.000 2.513 190 L HA 0.163 4.502 4.340 -0.001 0.000 0.272 190 L C 1.781 178.626 176.870 -0.042 0.000 1.187 190 L CA 0.264 55.044 54.840 -0.099 0.000 0.895 190 L CB 0.878 42.784 42.059 -0.255 0.000 1.147 190 L HN 0.393 nan 8.230 nan 0.000 0.483 191 E N 3.654 123.854 120.200 0.000 0.000 2.055 191 E HA -0.317 4.032 4.350 -0.001 0.000 0.209 191 E C 1.503 178.122 176.600 0.031 0.000 1.036 191 E CA 2.333 58.741 56.400 0.013 0.000 0.849 191 E CB 0.147 29.855 29.700 0.014 0.000 0.767 191 E HN 0.649 nan 8.360 nan 0.000 0.461 192 K N -0.243 120.187 120.400 0.049 0.000 2.218 192 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 192 K C 2.152 178.812 176.600 0.099 0.000 1.046 192 K CA 1.292 57.622 56.287 0.073 0.000 0.933 192 K CB -0.043 32.512 32.500 0.092 0.000 0.728 192 K HN 0.293 nan 8.250 nan 0.000 0.454 193 I N 0.597 121.196 120.570 0.048 0.000 2.364 193 I HA -0.124 4.046 4.170 -0.001 0.000 0.241 193 I C 2.159 178.361 176.117 0.142 0.000 1.082 193 I CA 1.089 62.428 61.300 0.064 0.000 1.401 193 I CB -1.266 36.642 38.000 -0.153 0.000 1.126 193 I HN -0.000 nan 8.210 nan 0.000 0.429 194 S N 1.950 117.686 115.700 0.060 0.000 2.365 194 S HA -0.229 4.241 4.470 -0.001 0.000 0.225 194 S C 2.277 176.914 174.600 0.062 0.000 1.039 194 S CA 1.613 59.846 58.200 0.056 0.000 1.033 194 S CB -0.672 62.539 63.200 0.018 0.000 0.887 194 S HN 0.533 nan 8.310 nan 0.000 0.447 195 A N 0.826 123.687 122.820 0.069 0.000 1.917 195 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 195 A C 2.006 179.645 177.584 0.092 0.000 1.182 195 A CA 1.953 54.027 52.037 0.060 0.000 0.633 195 A CB -1.108 17.932 19.000 0.067 0.000 0.819 195 A HN 0.592 nan 8.150 nan 0.000 0.448 196 Y N 0.303 120.634 120.300 0.052 0.000 2.274 196 Y HA -0.133 4.416 4.550 -0.001 0.000 0.290 196 Y C 2.121 178.051 175.900 0.049 0.000 1.145 196 Y CA 1.928 60.100 58.100 0.120 0.000 1.203 196 Y CB -0.291 38.299 38.460 0.217 0.000 0.984 196 Y HN 0.304 nan 8.280 nan 0.000 0.533 197 M N -0.224 119.373 119.600 -0.005 0.000 2.686 197 M HA -0.063 4.416 4.480 -0.001 0.000 0.246 197 M C 0.567 176.536 176.300 -0.551 0.000 1.096 197 M CA 1.330 56.441 55.300 -0.314 0.000 1.076 197 M CB -0.008 32.619 32.600 0.044 0.000 1.504 197 M HN 0.081 nan 8.290 nan 0.000 0.524 198 K N -0.153 120.034 120.400 -0.355 0.000 2.726 198 K HA 0.276 4.595 4.320 -0.001 0.000 0.209 198 K C -0.218 176.227 176.600 -0.259 0.000 1.082 198 K CA -0.218 55.904 56.287 -0.276 0.000 1.081 198 K CB 0.826 33.247 32.500 -0.131 0.000 0.830 198 K HN 0.017 nan 8.250 nan 0.000 0.470 199 S N 0.252 115.718 115.700 -0.390 0.000 2.669 199 S HA 0.054 4.523 4.470 -0.001 0.000 0.270 199 S C 1.320 175.811 174.600 -0.182 0.000 1.225 199 S CA -0.602 57.462 58.200 -0.227 0.000 0.991 199 S CB 1.424 64.511 63.200 -0.188 0.000 0.987 199 S HN 0.391 nan 8.310 nan 0.000 0.552 200 S N 0.103 115.759 115.700 -0.073 0.000 2.522 200 S HA 0.165 4.634 4.470 -0.001 0.000 0.227 200 S C 0.520 175.125 174.600 0.008 0.000 0.986 200 S CA 0.288 58.467 58.200 -0.036 0.000 0.929 200 S CB -0.022 63.169 63.200 -0.015 0.000 0.769 200 S HN 0.393 nan 8.310 nan 0.000 0.529 201 R N 0.538 121.067 120.500 0.047 0.000 2.320 201 R HA 0.724 5.064 4.340 -0.001 0.000 0.319 201 R C -1.634 174.862 176.300 0.326 0.000 0.969 201 R CA -0.472 55.706 56.100 0.130 0.000 0.857 201 R CB 0.408 30.769 30.300 0.102 0.000 1.160 201 R HN 0.225 nan 8.270 nan 0.000 0.491 202 F N 0.763 120.683 119.950 -0.051 0.000 2.711 202 F HA 0.397 4.924 4.527 -0.001 0.000 0.313 202 F C -0.244 175.555 175.800 -0.001 0.000 1.141 202 F CA -1.339 56.637 58.000 -0.039 0.000 0.941 202 F CB 1.153 40.112 39.000 -0.068 0.000 1.349 202 F HN 0.131 nan 8.300 nan 0.000 0.464 203 L N 4.661 125.931 121.223 0.078 0.000 2.747 203 L HA -0.081 4.259 4.340 -0.001 0.000 0.286 203 L C -1.095 175.819 176.870 0.075 0.000 1.216 203 L CA -0.371 54.496 54.840 0.046 0.000 0.930 203 L CB 0.314 42.377 42.059 0.007 0.000 1.216 203 L HN 0.465 nan 8.230 nan 0.000 0.486 204 P HA -0.020 nan 4.420 nan 0.000 0.220 204 P C 0.301 177.630 177.300 0.048 0.000 1.152 204 P CA 1.035 64.167 63.100 0.053 0.000 0.812 204 P CB 0.469 32.197 31.700 0.047 0.000 0.792 205 R N -0.659 119.867 120.500 0.044 0.000 2.960 205 R HA 0.492 4.831 4.340 -0.001 0.000 0.249 205 R C -2.308 174.013 176.300 0.033 0.000 1.192 205 R CA -2.381 53.743 56.100 0.040 0.000 1.035 205 R CB -0.178 30.148 30.300 0.043 0.000 1.234 205 R HN 0.014 nan 8.270 nan 0.000 0.493 206 P HA 0.019 nan 4.420 nan 0.000 0.272 206 P C 0.000 177.303 177.300 0.004 0.000 1.248 206 P CA -0.274 62.840 63.100 0.023 0.000 0.799 206 P CB 0.418 32.134 31.700 0.026 0.000 0.997 207 V N 1.155 121.062 119.914 -0.013 0.000 2.740 207 V HA -0.045 4.074 4.120 -0.001 0.000 0.303 207 V C 0.876 176.976 176.094 0.010 0.000 1.054 207 V CA 0.662 62.928 62.300 -0.057 0.000 1.106 207 V CB -1.306 30.456 31.823 -0.101 0.000 0.957 207 V HN 0.578 nan 8.190 nan 0.000 0.486 208 F N 3.781 123.608 119.950 -0.205 0.000 3.071 208 F HA -0.271 4.255 4.527 -0.001 0.000 0.295 208 F C 1.669 177.359 175.800 -0.185 0.000 0.919 208 F CA 0.849 58.716 58.000 -0.223 0.000 1.050 208 F CB -1.676 37.132 39.000 -0.320 0.000 1.040 208 F HN 0.852 nan 8.300 nan 0.000 0.692 209 T N -2.370 112.222 114.554 0.064 0.000 2.685 209 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 209 T C 0.944 175.602 174.700 -0.070 0.000 1.034 209 T CA 1.841 63.947 62.100 0.012 0.000 1.149 209 T CB 0.001 68.881 68.868 0.020 0.000 0.860 209 T HN 0.263 nan 8.240 nan 0.000 0.449 210 K N 0.414 120.757 120.400 -0.095 0.000 2.324 210 K HA 0.685 5.005 4.320 -0.001 0.000 0.253 210 K C -0.681 175.783 176.600 -0.227 0.000 0.932 210 K CA -0.698 55.359 56.287 -0.383 0.000 0.799 210 K CB 1.668 33.946 32.500 -0.370 0.000 1.154 210 K HN 0.323 nan 8.250 nan 0.000 0.425 211 M N 1.940 121.250 119.600 -0.483 0.000 7.092 211 M HA -0.023 4.457 4.480 -0.001 0.000 0.157 211 M C -1.346 174.583 176.300 -0.619 0.000 0.645 211 M CA 1.360 56.450 55.300 -0.349 0.000 1.294 211 M CB -0.727 31.816 32.600 -0.094 0.000 0.567 211 M HN 1.289 nan 8.290 nan 0.000 0.190 212 A N 2.632 125.086 122.820 -0.609 0.000 2.327 212 A HA -0.017 4.302 4.320 -0.001 0.000 0.646 212 A C 0.591 177.793 177.584 -0.636 0.000 0.208 212 A CA 0.438 52.019 52.037 -0.760 0.000 0.217 212 A CB -1.417 16.826 19.000 -1.262 0.000 3.743 212 A HN 2.173 nan 8.150 nan 0.000 0.516 213 V N 3.502 123.196 119.914 -0.367 0.000 3.186 213 V HA -0.140 3.979 4.120 -0.001 0.000 0.270 213 V C 1.455 177.450 176.094 -0.166 0.000 1.149 213 V CA 1.766 63.942 62.300 -0.207 0.000 1.160 213 V CB -0.927 30.840 31.823 -0.094 0.000 0.758 213 V HN 1.087 nan 8.190 nan 0.000 0.516 214 F N 2.158 121.768 119.950 -0.566 0.000 2.727 214 F HA 0.522 5.048 4.527 -0.001 0.000 0.349 214 F C 1.161 176.777 175.800 -0.308 0.000 1.172 214 F CA -0.199 57.522 58.000 -0.465 0.000 1.355 214 F CB -0.641 37.954 39.000 -0.675 0.000 1.546 214 F HN 0.142 nan 8.300 nan 0.000 0.596 215 G N 1.425 110.152 108.800 -0.122 0.000 3.465 215 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.196 215 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.196 215 G C 1.279 176.136 174.900 -0.071 0.000 1.170 215 G CA 0.081 45.136 45.100 -0.075 0.000 0.887 215 G HN 0.415 nan 8.290 nan 0.000 0.444 216 N N 0.374 118.967 118.700 -0.178 0.000 2.104 216 N HA -0.008 4.732 4.740 -0.001 0.000 0.190 216 N C 0.897 176.366 175.510 -0.068 0.000 1.024 216 N CA 1.602 54.565 53.050 -0.146 0.000 0.853 216 N CB -0.020 38.311 38.487 -0.261 0.000 1.008 216 N HN 0.401 nan 8.380 nan 0.000 0.424 217 K N 0.000 120.361 120.400 -0.065 0.000 2.780 217 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 217 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 217 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543