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 2ab6_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 MAVWGNK 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 0.000 177.363 177.300 0.105 0.000 1.155 1 P CA 0.000 63.145 63.100 0.075 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 M N 0.678 120.363 119.600 0.143 0.000 2.252 2 M HA 0.231 4.712 4.480 0.001 0.000 0.329 2 M C -0.089 176.315 176.300 0.173 0.000 1.101 2 M CA 0.875 56.274 55.300 0.164 0.000 1.117 2 M CB 0.099 32.809 32.600 0.182 0.000 1.563 2 M HN 0.273 nan 8.290 nan 0.000 0.445 3 T N 3.364 118.016 114.554 0.163 0.000 2.779 3 T HA 0.567 4.918 4.350 0.001 0.000 0.280 3 T C -0.865 173.912 174.700 0.129 0.000 0.987 3 T CA -0.693 61.506 62.100 0.165 0.000 0.966 3 T CB 1.268 70.249 68.868 0.189 0.000 0.933 3 T HN 0.463 nan 8.240 nan 0.000 0.442 4 L N 3.546 124.817 121.223 0.080 0.000 2.294 4 L HA 0.732 5.072 4.340 0.001 0.000 0.283 4 L C 0.221 176.962 176.870 -0.215 0.000 1.015 4 L CA -0.080 54.722 54.840 -0.065 0.000 0.831 4 L CB 0.607 42.656 42.059 -0.018 0.000 1.217 4 L HN 0.746 nan 8.230 nan 0.000 0.420 5 G N 3.719 112.103 108.800 -0.694 0.000 2.322 5 G HA2 0.494 4.455 3.960 0.001 0.000 0.309 5 G HA3 0.494 4.455 3.960 0.001 0.000 0.309 5 G C -1.777 172.824 174.900 -0.498 0.000 1.121 5 G CA -0.140 44.439 45.100 -0.868 0.000 0.886 5 G HN 0.567 nan 8.290 nan 0.000 0.447 6 Y N 0.861 120.965 120.300 -0.326 0.000 2.750 6 Y HA 0.477 5.027 4.550 0.001 0.000 0.335 6 Y C -0.874 174.932 175.900 -0.157 0.000 1.252 6 Y CA -2.157 55.751 58.100 -0.321 0.000 1.064 6 Y CB 0.795 39.152 38.460 -0.171 0.000 1.321 6 Y HN 0.664 nan 8.280 nan 0.000 0.451 7 W N 2.182 123.026 121.300 -0.761 0.000 2.160 7 W HA 0.061 4.722 4.660 0.001 0.000 0.352 7 W C 1.010 177.411 176.519 -0.195 0.000 1.288 7 W CA 0.197 57.248 57.345 -0.490 0.000 1.279 7 W CB 0.349 29.401 29.460 -0.681 0.000 1.181 7 W HN 0.524 nan 8.180 nan 0.000 0.593 8 N N 3.024 121.864 118.700 0.234 0.000 2.906 8 N HA 0.078 4.819 4.740 0.001 0.000 0.282 8 N C -0.798 174.779 175.510 0.112 0.000 1.293 8 N CA 0.078 53.218 53.050 0.150 0.000 1.059 8 N CB -0.906 37.655 38.487 0.124 0.000 1.388 8 N HN 0.365 nan 8.380 nan 0.000 0.533 9 I N -4.425 116.234 120.570 0.148 0.000 3.294 9 I HA 0.516 4.687 4.170 0.001 0.000 0.311 9 I C 1.409 177.629 176.117 0.171 0.000 1.111 9 I CA -1.227 60.138 61.300 0.108 0.000 0.976 9 I CB 1.608 39.652 38.000 0.074 0.000 1.260 9 I HN -0.235 nan 8.210 nan 0.000 0.474 10 R N 1.335 121.855 120.500 0.033 0.000 2.109 10 R HA 0.042 4.382 4.340 0.001 0.000 0.227 10 R C 1.484 177.860 176.300 0.126 0.000 1.132 10 R CA 2.281 58.364 56.100 -0.027 0.000 0.907 10 R CB -1.098 29.027 30.300 -0.291 0.000 0.825 10 R HN 1.096 nan 8.270 nan 0.000 0.432 11 G N 0.301 109.162 108.800 0.102 0.000 2.684 11 G HA2 -0.375 3.586 3.960 0.001 0.000 0.342 11 G HA3 -0.375 3.586 3.960 0.001 0.000 0.342 11 G C 0.669 175.614 174.900 0.075 0.000 1.316 11 G CA 0.872 46.102 45.100 0.217 0.000 0.994 11 G HN 0.413 nan 8.290 nan 0.000 0.541 12 L N 1.563 122.751 121.223 -0.060 0.000 2.592 12 L HA 0.433 4.774 4.340 0.001 0.000 0.227 12 L C 2.839 179.497 176.870 -0.354 0.000 1.127 12 L CA 0.863 55.587 54.840 -0.193 0.000 0.884 12 L CB 0.027 41.990 42.059 -0.160 0.000 1.065 12 L HN 0.627 nan 8.230 nan 0.000 0.457 13 A N -1.539 120.992 122.820 -0.482 0.000 2.147 13 A HA -0.096 4.225 4.320 0.001 0.000 0.211 13 A C 1.880 179.446 177.584 -0.030 0.000 1.160 13 A CA 0.276 52.107 52.037 -0.342 0.000 0.781 13 A CB -0.361 18.409 19.000 -0.384 0.000 0.842 13 A HN 0.344 nan 8.150 nan 0.000 0.475 14 H N 0.929 119.972 119.070 -0.044 0.000 2.265 14 H HA -0.130 4.427 4.556 0.001 0.000 0.293 14 H C 2.300 177.712 175.328 0.141 0.000 1.089 14 H CA 2.317 58.414 56.048 0.082 0.000 1.244 14 H CB -0.156 29.654 29.762 0.080 0.000 1.355 14 H HN 0.398 nan 8.280 nan 0.000 0.485 15 S N -0.429 115.344 115.700 0.123 0.000 2.382 15 S HA -0.104 4.366 4.470 0.001 0.000 0.228 15 S C 2.384 177.008 174.600 0.039 0.000 1.027 15 S CA 1.331 59.607 58.200 0.126 0.000 0.991 15 S CB -0.203 63.068 63.200 0.119 0.000 0.823 15 S HN 0.383 nan 8.310 nan 0.000 0.469 16 I N 1.121 121.660 120.570 -0.052 0.000 2.252 16 I HA -0.179 3.991 4.170 0.001 0.000 0.245 16 I C 2.635 178.617 176.117 -0.224 0.000 1.102 16 I CA 1.165 62.374 61.300 -0.152 0.000 1.385 16 I CB -0.355 37.542 38.000 -0.171 0.000 1.064 16 I HN 0.143 nan 8.210 nan 0.000 0.414 17 R N 0.786 121.192 120.500 -0.156 0.000 2.081 17 R HA -0.122 4.218 4.340 0.001 0.000 0.235 17 R C 2.345 178.489 176.300 -0.259 0.000 1.131 17 R CA 1.372 57.356 56.100 -0.193 0.000 0.960 17 R CB -0.395 29.950 30.300 0.075 0.000 0.856 17 R HN 0.316 nan 8.270 nan 0.000 0.436 18 L N 0.022 121.200 121.223 -0.074 0.000 2.056 18 L HA -0.163 4.178 4.340 0.001 0.000 0.207 18 L C 2.302 179.209 176.870 0.061 0.000 1.078 18 L CA 0.610 55.489 54.840 0.065 0.000 0.749 18 L CB -0.372 41.909 42.059 0.370 0.000 0.901 18 L HN 0.173 nan 8.230 nan 0.000 0.433 19 L N -0.258 120.858 121.223 -0.178 0.000 2.046 19 L HA -0.195 4.146 4.340 0.001 0.000 0.208 19 L C 2.296 178.924 176.870 -0.402 0.000 1.077 19 L CA 1.699 56.154 54.840 -0.642 0.000 0.747 19 L CB -0.355 41.246 42.059 -0.763 0.000 0.896 19 L HN 0.106 nan 8.230 nan 0.000 0.432 20 L N -0.897 120.084 121.223 -0.403 0.000 2.083 20 L HA -0.161 4.179 4.340 0.001 0.000 0.209 20 L C 2.599 179.300 176.870 -0.281 0.000 1.083 20 L CA 0.960 55.532 54.840 -0.446 0.000 0.752 20 L CB -0.573 40.961 42.059 -0.875 0.000 0.899 20 L HN 0.307 nan 8.230 nan 0.000 0.433 21 E N -0.665 119.378 120.200 -0.262 0.000 2.028 21 E HA -0.232 4.119 4.350 0.001 0.000 0.190 21 E C 2.010 178.546 176.600 -0.107 0.000 0.984 21 E CA 1.154 57.444 56.400 -0.184 0.000 0.800 21 E CB -0.477 28.952 29.700 -0.452 0.000 0.758 21 E HN 0.401 nan 8.360 nan 0.000 0.448 22 Y N 2.380 122.573 120.300 -0.177 0.000 2.062 22 Y HA -0.284 4.267 4.550 0.001 0.000 0.276 22 Y C 2.411 178.192 175.900 -0.198 0.000 1.189 22 Y CA 2.692 60.709 58.100 -0.137 0.000 1.130 22 Y CB -0.572 37.894 38.460 0.009 0.000 0.959 22 Y HN 0.101 nan 8.280 nan 0.000 0.499 23 T N -2.969 111.415 114.554 -0.282 0.000 3.148 23 T HA 0.051 4.401 4.350 0.001 0.000 0.253 23 T C 0.541 175.005 174.700 -0.393 0.000 1.134 23 T CA 0.697 62.487 62.100 -0.516 0.000 1.051 23 T CB -0.398 67.894 68.868 -0.960 0.000 0.959 23 T HN 0.415 nan 8.240 nan 0.000 0.525 24 D N 0.534 120.785 120.400 -0.248 0.000 2.800 24 D HA -0.138 4.503 4.640 0.001 0.000 0.232 24 D C -0.596 175.671 176.300 -0.055 0.000 1.137 24 D CA 0.296 54.219 54.000 -0.127 0.000 0.718 24 D CB -1.656 39.072 40.800 -0.121 0.000 1.084 24 D HN 0.479 nan 8.370 nan 0.000 0.432 25 S N -0.270 115.401 115.700 -0.048 0.000 2.565 25 S HA 0.303 4.774 4.470 0.001 0.000 0.276 25 S C 0.235 174.930 174.600 0.158 0.000 1.326 25 S CA -0.302 57.924 58.200 0.042 0.000 1.045 25 S CB 1.597 64.786 63.200 -0.018 0.000 0.918 25 S HN 0.265 nan 8.310 nan 0.000 0.505 26 S N 3.378 119.155 115.700 0.129 0.000 2.414 26 S HA 0.394 4.864 4.470 0.001 0.000 0.290 26 S C -0.873 173.841 174.600 0.190 0.000 1.160 26 S CA -0.417 57.850 58.200 0.112 0.000 1.069 26 S CB -0.748 62.492 63.200 0.068 0.000 1.012 26 S HN 0.583 nan 8.310 nan 0.000 0.510 27 Y N 1.930 122.233 120.300 0.004 0.000 2.581 27 Y HA 0.734 5.285 4.550 0.001 0.000 0.337 27 Y C -1.097 174.811 175.900 0.013 0.000 1.108 27 Y CA -1.272 56.835 58.100 0.011 0.000 1.033 27 Y CB 0.766 39.225 38.460 -0.001 0.000 1.318 27 Y HN 0.589 nan 8.280 nan 0.000 0.459 28 E N 1.218 121.410 120.200 -0.013 0.000 2.369 28 E HA 0.526 4.876 4.350 0.001 0.000 0.270 28 E C -1.598 175.052 176.600 0.084 0.000 0.909 28 E CA -1.213 55.129 56.400 -0.096 0.000 0.775 28 E CB 2.850 32.510 29.700 -0.067 0.000 1.270 28 E HN 0.674 nan 8.360 nan 0.000 0.445 29 E N 1.177 121.407 120.200 0.050 0.000 2.156 29 E HA 0.185 4.536 4.350 0.001 0.000 0.279 29 E C -0.923 175.679 176.600 0.002 0.000 0.965 29 E CA -1.010 55.439 56.400 0.081 0.000 0.789 29 E CB 1.653 31.423 29.700 0.118 0.000 1.098 29 E HN 0.242 nan 8.360 nan 0.000 0.397 30 K N 3.450 123.828 120.400 -0.037 0.000 2.250 30 K HA 0.117 4.438 4.320 0.001 0.000 0.280 30 K C -0.794 175.655 176.600 -0.252 0.000 1.098 30 K CA -0.137 56.067 56.287 -0.138 0.000 0.916 30 K CB 0.172 32.635 32.500 -0.062 0.000 1.209 30 K HN 0.194 nan 8.250 nan 0.000 0.461 31 K N 3.992 124.255 120.400 -0.227 0.000 2.253 31 K HA 0.200 4.520 4.320 0.001 0.000 0.277 31 K C -0.944 175.519 176.600 -0.229 0.000 1.053 31 K CA -0.632 55.570 56.287 -0.143 0.000 0.892 31 K CB 0.665 33.155 32.500 -0.018 0.000 1.102 31 K HN 0.424 nan 8.250 nan 0.000 0.469 32 Y N 0.808 121.084 120.300 -0.040 0.000 2.310 32 Y HA 0.187 4.737 4.550 0.002 0.000 0.326 32 Y C 0.659 176.721 175.900 0.271 0.000 1.151 32 Y CA -0.320 57.788 58.100 0.014 0.000 1.195 32 Y CB 1.628 39.870 38.460 -0.363 0.000 1.210 32 Y HN 0.391 nan 8.280 nan 0.000 0.483 33 T N 4.617 119.448 114.554 0.463 0.000 2.770 33 T HA 0.328 4.679 4.350 0.001 0.000 0.283 33 T C -0.232 174.734 174.700 0.443 0.000 0.988 33 T CA -0.748 61.588 62.100 0.394 0.000 0.957 33 T CB 0.706 69.694 68.868 0.200 0.000 0.930 33 T HN 0.551 nan 8.240 nan 0.000 0.443 34 M N 2.900 122.626 119.600 0.211 0.000 2.228 34 M HA 0.387 4.867 4.480 0.001 0.000 0.351 34 M C 1.029 177.357 176.300 0.047 0.000 1.233 34 M CA -0.150 55.122 55.300 -0.047 0.000 1.129 34 M CB 0.289 32.581 32.600 -0.514 0.000 1.604 34 M HN 0.837 nan 8.290 nan 0.000 0.457 35 G N 3.624 112.473 108.800 0.083 0.000 2.732 35 G HA2 0.046 4.007 3.960 0.001 0.000 0.244 35 G HA3 0.046 4.007 3.960 0.001 0.000 0.244 35 G C -0.388 174.543 174.900 0.052 0.000 1.226 35 G CA -0.613 44.523 45.100 0.060 0.000 0.860 35 G HN 0.767 nan 8.290 nan 0.000 0.583 36 D N -0.131 120.262 120.400 -0.012 0.000 2.377 36 D HA 0.383 5.024 4.640 0.001 0.000 0.245 36 D C 0.903 176.995 176.300 -0.346 0.000 1.196 36 D CA 0.176 54.138 54.000 -0.064 0.000 0.962 36 D CB 1.082 41.844 40.800 -0.064 0.000 1.127 36 D HN 0.539 nan 8.370 nan 0.000 0.471 37 A N 1.583 124.034 122.820 -0.615 0.000 2.586 37 A HA 0.072 4.392 4.320 0.001 0.000 0.231 37 A C -1.064 176.289 177.584 -0.385 0.000 1.055 37 A CA -0.529 51.008 52.037 -0.834 0.000 0.756 37 A CB -0.130 18.582 19.000 -0.481 0.000 0.988 37 A HN 0.453 nan 8.150 nan 0.000 0.509 38 P HA -0.009 nan 4.420 nan 0.000 0.240 38 P C 0.353 177.404 177.300 -0.415 0.000 1.190 38 P CA 0.503 63.383 63.100 -0.366 0.000 0.781 38 P CB 0.262 31.861 31.700 -0.168 0.000 0.931 39 D N 0.477 120.680 120.400 -0.329 0.000 2.087 39 D HA -0.166 4.475 4.640 0.001 0.000 0.192 39 D C 0.352 176.572 176.300 -0.132 0.000 0.993 39 D CA 0.964 54.859 54.000 -0.174 0.000 0.828 39 D CB -0.852 39.892 40.800 -0.094 0.000 0.968 39 D HN 0.222 nan 8.370 nan 0.000 0.448 40 Y N 0.367 120.656 120.300 -0.019 0.000 3.001 40 Y HA -0.270 4.281 4.550 0.001 0.000 0.207 40 Y C 0.015 175.906 175.900 -0.015 0.000 1.231 40 Y CA -0.180 57.895 58.100 -0.043 0.000 1.024 40 Y CB -1.737 36.688 38.460 -0.058 0.000 1.267 40 Y HN -0.004 nan 8.280 nan 0.000 0.501 41 D N 0.920 121.381 120.400 0.102 0.000 2.417 41 D HA 0.097 4.738 4.640 0.001 0.000 0.250 41 D C 0.886 177.294 176.300 0.179 0.000 1.166 41 D CA 0.125 54.194 54.000 0.116 0.000 0.881 41 D CB 0.743 41.593 40.800 0.083 0.000 1.164 41 D HN 0.376 nan 8.370 nan 0.000 0.467 42 R N 1.949 122.589 120.500 0.233 0.000 2.472 42 R HA 0.065 4.406 4.340 0.001 0.000 0.279 42 R C 1.575 178.112 176.300 0.395 0.000 0.953 42 R CA 0.211 56.555 56.100 0.406 0.000 1.088 42 R CB 0.294 30.849 30.300 0.425 0.000 1.197 42 R HN 0.531 nan 8.270 nan 0.000 0.536 43 S N 0.294 116.149 115.700 0.259 0.000 2.423 43 S HA -0.162 4.309 4.470 0.001 0.000 0.231 43 S C 1.774 176.496 174.600 0.203 0.000 1.014 43 S CA 0.595 58.904 58.200 0.182 0.000 0.965 43 S CB -0.018 63.259 63.200 0.128 0.000 0.785 43 S HN 0.305 nan 8.310 nan 0.000 0.495 44 Q N 0.131 120.106 119.800 0.292 0.000 2.077 44 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 44 Q C 1.893 178.157 176.000 0.441 0.000 0.989 44 Q CA 1.818 57.833 55.803 0.353 0.000 0.853 44 Q CB -0.271 28.723 28.738 0.427 0.000 0.907 44 Q HN 0.887 nan 8.270 nan 0.000 0.418 45 W N 0.876 122.241 121.300 0.109 0.000 2.408 45 W HA -0.155 4.506 4.660 0.001 0.000 0.311 45 W C 1.534 177.971 176.519 -0.137 0.000 1.190 45 W CA 0.675 57.820 57.345 -0.333 0.000 1.321 45 W CB -0.174 28.877 29.460 -0.681 0.000 1.143 45 W HN 0.115 nan 8.180 nan 0.000 0.501 46 L N 1.308 122.411 121.223 -0.199 0.000 2.079 46 L HA -0.301 4.039 4.340 0.001 0.000 0.210 46 L C 2.317 179.048 176.870 -0.231 0.000 1.081 46 L CA 1.425 56.064 54.840 -0.335 0.000 0.752 46 L CB -1.094 40.926 42.059 -0.064 0.000 0.896 46 L HN 0.063 nan 8.230 nan 0.000 0.433 47 N N 0.885 119.536 118.700 -0.080 0.000 2.025 47 N HA -0.208 4.532 4.740 0.001 0.000 0.194 47 N C 1.490 176.960 175.510 -0.066 0.000 1.044 47 N CA 1.799 54.831 53.050 -0.029 0.000 0.851 47 N CB -0.273 38.237 38.487 0.038 0.000 1.036 47 N HN 0.552 nan 8.380 nan 0.000 0.422 48 E N 0.385 120.545 120.200 -0.067 0.000 2.465 48 E HA 0.068 4.419 4.350 0.001 0.000 0.191 48 E C 1.397 177.826 176.600 -0.285 0.000 1.053 48 E CA -0.026 56.332 56.400 -0.070 0.000 0.869 48 E CB 0.170 29.918 29.700 0.080 0.000 0.977 48 E HN 0.296 nan 8.360 nan 0.000 0.483 49 K N 1.134 121.113 120.400 -0.702 0.000 2.074 49 K HA -0.170 4.151 4.320 0.001 0.000 0.209 49 K C 0.573 176.631 176.600 -0.904 0.000 1.048 49 K CA 1.420 56.877 56.287 -1.384 0.000 0.926 49 K CB -0.128 31.251 32.500 -1.869 0.000 0.713 49 K HN 0.192 nan 8.250 nan 0.000 0.444 50 F N 0.302 120.039 119.950 -0.355 0.000 2.660 50 F HA 0.238 4.766 4.527 0.001 0.000 0.302 50 F C 1.079 176.783 175.800 -0.161 0.000 1.103 50 F CA 0.046 57.913 58.000 -0.221 0.000 1.340 50 F CB 0.671 39.563 39.000 -0.181 0.000 1.048 50 F HN -0.086 nan 8.300 nan 0.000 0.551 51 K N -0.432 119.931 120.400 -0.061 0.000 2.374 51 K HA 0.273 4.593 4.320 0.001 0.000 0.202 51 K C 1.231 177.793 176.600 -0.064 0.000 1.040 51 K CA 0.148 56.413 56.287 -0.037 0.000 1.085 51 K CB 0.450 32.936 32.500 -0.022 0.000 0.873 51 K HN 0.273 nan 8.250 nan 0.000 0.539 52 L N -0.156 120.993 121.223 -0.124 0.000 2.567 52 L HA 0.192 4.533 4.340 0.001 0.000 0.225 52 L C 0.936 177.727 176.870 -0.133 0.000 1.119 52 L CA 0.260 55.008 54.840 -0.153 0.000 0.871 52 L CB 0.339 42.215 42.059 -0.305 0.000 1.036 52 L HN 0.311 nan 8.230 nan 0.000 0.459 53 G N 0.895 109.632 108.800 -0.104 0.000 2.182 53 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 53 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 53 G C 0.028 174.873 174.900 -0.092 0.000 1.042 53 G CA -0.187 44.865 45.100 -0.079 0.000 0.775 53 G HN 0.215 nan 8.290 nan 0.000 0.501 54 L N 0.079 121.232 121.223 -0.117 0.000 2.350 54 L HA 0.371 4.712 4.340 0.001 0.000 0.275 54 L C 1.334 178.143 176.870 -0.102 0.000 1.099 54 L CA -0.923 53.861 54.840 -0.093 0.000 0.808 54 L CB 0.655 42.658 42.059 -0.095 0.000 1.149 54 L HN 0.023 nan 8.230 nan 0.000 0.442 55 D N 1.957 122.292 120.400 -0.109 0.000 2.144 55 D HA -0.104 4.537 4.640 0.001 0.000 0.200 55 D C 0.164 176.139 176.300 -0.542 0.000 0.978 55 D CA 1.931 55.748 54.000 -0.305 0.000 0.833 55 D CB 0.133 40.761 40.800 -0.287 0.000 0.961 55 D HN 0.298 nan 8.370 nan 0.000 0.470 56 F N 0.674 120.629 119.950 0.008 0.000 2.550 56 F HA 0.315 4.842 4.527 0.000 0.000 0.348 56 F C -2.361 173.444 175.800 0.008 0.000 1.219 56 F CA -2.190 55.822 58.000 0.020 0.000 1.203 56 F CB 1.357 40.375 39.000 0.029 0.000 1.436 56 F HN -0.357 nan 8.300 nan 0.000 0.541 57 P HA 0.040 nan 4.420 nan 0.000 0.262 57 P C -0.278 177.147 177.300 0.207 0.000 1.182 57 P CA 0.532 63.637 63.100 0.009 0.000 0.761 57 P CB 0.520 31.968 31.700 -0.420 0.000 0.795 58 N N 1.980 120.875 118.700 0.326 0.000 3.043 58 N HA 0.346 5.086 4.740 0.001 0.000 0.243 58 N C -1.955 173.514 175.510 -0.068 0.000 1.347 58 N CA -0.506 52.663 53.050 0.197 0.000 0.896 58 N CB 1.022 39.592 38.487 0.138 0.000 1.501 58 N HN 0.083 nan 8.380 nan 0.000 0.504 59 L N 2.385 123.440 121.223 -0.280 0.000 2.313 59 L HA 0.608 4.949 4.340 0.001 0.000 0.283 59 L C -2.001 174.905 176.870 0.060 0.000 1.013 59 L CA -1.464 53.187 54.840 -0.316 0.000 0.816 59 L CB 2.004 43.559 42.059 -0.839 0.000 1.236 59 L HN 0.396 nan 8.230 nan 0.000 0.419 60 P HA 0.327 nan 4.420 nan 0.000 0.281 60 P C -1.745 175.518 177.300 -0.063 0.000 1.264 60 P CA -0.397 62.641 63.100 -0.104 0.000 0.824 60 P CB 1.156 32.674 31.700 -0.304 0.000 1.092 61 Y N -0.622 119.634 120.300 -0.074 0.000 2.545 61 Y HA 0.756 5.307 4.550 0.001 0.000 0.348 61 Y C -1.756 174.131 175.900 -0.023 0.000 1.002 61 Y CA -1.825 56.250 58.100 -0.043 0.000 1.039 61 Y CB 1.054 39.506 38.460 -0.013 0.000 1.271 61 Y HN 0.187 nan 8.280 nan 0.000 0.467 62 L N 3.831 125.170 121.223 0.195 0.000 2.349 62 L HA 0.640 4.981 4.340 0.001 0.000 0.278 62 L C -1.466 175.497 176.870 0.155 0.000 0.996 62 L CA -0.714 54.199 54.840 0.122 0.000 0.825 62 L CB 1.307 43.369 42.059 0.004 0.000 1.243 62 L HN 0.758 nan 8.230 nan 0.000 0.412 63 I N 4.432 125.124 120.570 0.203 0.000 2.330 63 I HA 0.299 4.469 4.170 0.001 0.000 0.289 63 I C -0.649 175.539 176.117 0.118 0.000 1.001 63 I CA -0.138 61.244 61.300 0.137 0.000 1.193 63 I CB 1.340 39.432 38.000 0.154 0.000 1.345 63 I HN 0.508 nan 8.210 nan 0.000 0.461 64 D N 5.900 126.363 120.400 0.105 0.000 2.517 64 D HA 0.398 5.038 4.640 0.001 0.000 0.301 64 D C 0.723 177.114 176.300 0.151 0.000 1.202 64 D CA 0.505 54.606 54.000 0.168 0.000 0.910 64 D CB 0.498 41.463 40.800 0.275 0.000 1.021 64 D HN 0.748 nan 8.370 nan 0.000 0.499 65 G N 2.053 110.901 108.800 0.080 0.000 2.675 65 G HA2 -0.444 3.516 3.960 0.001 0.000 0.312 65 G HA3 -0.444 3.516 3.960 0.001 0.000 0.312 65 G C 1.333 176.203 174.900 -0.050 0.000 1.186 65 G CA 0.782 45.896 45.100 0.024 0.000 0.965 65 G HN 0.417 nan 8.290 nan 0.000 0.548 66 T N 1.391 115.847 114.554 -0.163 0.000 2.821 66 T HA 0.083 4.433 4.350 0.001 0.000 0.267 66 T C 0.985 175.501 174.700 -0.308 0.000 1.046 66 T CA 1.891 63.816 62.100 -0.293 0.000 1.139 66 T CB -0.231 68.360 68.868 -0.462 0.000 0.871 66 T HN 0.702 nan 8.240 nan 0.000 0.454 67 H N 1.259 120.312 119.070 -0.029 0.000 2.620 67 H HA 0.511 5.067 4.556 0.001 0.000 0.313 67 H C -0.319 174.937 175.328 -0.121 0.000 1.075 67 H CA -0.218 55.768 56.048 -0.104 0.000 1.397 67 H CB 0.578 30.218 29.762 -0.202 0.000 1.446 67 H HN 0.068 nan 8.280 nan 0.000 0.493 68 K N 3.591 123.987 120.400 -0.007 0.000 2.413 68 K HA 0.487 4.808 4.320 0.001 0.000 0.257 68 K C -1.030 175.554 176.600 -0.028 0.000 0.946 68 K CA -0.263 56.012 56.287 -0.020 0.000 0.823 68 K CB 1.664 34.145 32.500 -0.033 0.000 1.109 68 K HN 0.457 nan 8.250 nan 0.000 0.427 69 I N 2.205 122.760 120.570 -0.026 0.000 2.466 69 I HA 0.327 4.497 4.170 0.001 0.000 0.289 69 I C 0.146 176.292 176.117 0.048 0.000 1.026 69 I CA -0.576 60.702 61.300 -0.037 0.000 1.078 69 I CB 2.216 40.112 38.000 -0.173 0.000 1.249 69 I HN 0.664 nan 8.210 nan 0.000 0.429 70 T N 1.463 116.058 114.554 0.068 0.000 2.870 70 T HA 0.581 4.931 4.350 0.001 0.000 0.277 70 T C -0.731 173.989 174.700 0.032 0.000 1.000 70 T CA -0.720 61.431 62.100 0.085 0.000 0.982 70 T CB 1.452 70.399 68.868 0.131 0.000 1.249 70 T HN 0.488 nan 8.240 nan 0.000 0.589 71 Q N 0.170 119.982 119.800 0.020 0.000 3.021 71 Q HA -0.144 4.197 4.340 0.001 0.000 0.089 71 Q C 1.151 177.134 176.000 -0.029 0.000 1.598 71 Q CA 0.743 56.541 55.803 -0.009 0.000 0.366 71 Q CB -1.420 27.303 28.738 -0.025 0.000 0.605 71 Q HN 1.198 nan 8.270 nan 0.000 0.321 72 S N 1.408 117.085 115.700 -0.037 0.000 2.382 72 S HA -0.158 4.313 4.470 0.001 0.000 0.228 72 S C 1.180 175.752 174.600 -0.046 0.000 1.027 72 S CA 1.381 59.544 58.200 -0.061 0.000 0.991 72 S CB 0.107 63.261 63.200 -0.077 0.000 0.823 72 S HN 0.588 nan 8.310 nan 0.000 0.469 73 N N 2.770 121.459 118.700 -0.018 0.000 2.166 73 N HA 0.070 4.811 4.740 0.001 0.000 0.186 73 N C 1.954 177.408 175.510 -0.093 0.000 1.019 73 N CA 1.493 54.534 53.050 -0.014 0.000 0.856 73 N CB -0.995 37.516 38.487 0.040 0.000 0.993 73 N HN 0.645 nan 8.380 nan 0.000 0.426 74 A N 1.068 123.847 122.820 -0.068 0.000 1.930 74 A HA -0.030 4.291 4.320 0.001 0.000 0.217 74 A C 2.296 179.837 177.584 -0.071 0.000 1.175 74 A CA 0.780 52.774 52.037 -0.072 0.000 0.627 74 A CB -0.567 18.407 19.000 -0.044 0.000 0.815 74 A HN 0.208 nan 8.150 nan 0.000 0.443 75 I N -0.544 119.986 120.570 -0.068 0.000 2.179 75 I HA -0.256 3.915 4.170 0.001 0.000 0.242 75 I C 2.398 178.475 176.117 -0.066 0.000 1.088 75 I CA 1.119 62.391 61.300 -0.048 0.000 1.357 75 I CB -0.392 37.567 38.000 -0.067 0.000 1.051 75 I HN 0.275 nan 8.210 nan 0.000 0.409 76 L N 0.245 121.379 121.223 -0.148 0.000 2.046 76 L HA -0.200 4.140 4.340 0.001 0.000 0.208 76 L C 2.807 179.401 176.870 -0.460 0.000 1.077 76 L CA 1.495 56.192 54.840 -0.238 0.000 0.747 76 L CB -0.468 41.504 42.059 -0.145 0.000 0.896 76 L HN 0.145 nan 8.230 nan 0.000 0.432 77 R N -1.481 118.680 120.500 -0.565 0.000 2.075 77 R HA -0.209 4.132 4.340 0.001 0.000 0.232 77 R C 2.286 178.423 176.300 -0.271 0.000 1.126 77 R CA 1.575 57.303 56.100 -0.619 0.000 0.963 77 R CB -0.552 29.471 30.300 -0.461 0.000 0.858 77 R HN 0.247 nan 8.270 nan 0.000 0.435 78 Y N 1.612 121.760 120.300 -0.254 0.000 2.081 78 Y HA -0.264 4.286 4.550 0.001 0.000 0.280 78 Y C 1.880 177.689 175.900 -0.152 0.000 1.163 78 Y CA 1.713 59.703 58.100 -0.183 0.000 1.135 78 Y CB -0.290 38.078 38.460 -0.155 0.000 0.970 78 Y HN -0.064 nan 8.280 nan 0.000 0.498 79 I N 0.062 120.523 120.570 -0.182 0.000 2.315 79 I HA -0.236 3.935 4.170 0.001 0.000 0.248 79 I C 2.670 178.724 176.117 -0.105 0.000 1.117 79 I CA 1.110 62.302 61.300 -0.181 0.000 1.404 79 I CB -0.793 37.144 38.000 -0.106 0.000 1.071 79 I HN 0.305 nan 8.210 nan 0.000 0.419 80 A N 0.819 123.544 122.820 -0.158 0.000 1.972 80 A HA -0.184 4.136 4.320 0.001 0.000 0.219 80 A C 2.411 179.959 177.584 -0.059 0.000 1.169 80 A CA 1.416 53.406 52.037 -0.079 0.000 0.635 80 A CB -0.537 18.414 19.000 -0.082 0.000 0.810 80 A HN 0.315 nan 8.150 nan 0.000 0.446 81 R N -0.803 119.609 120.500 -0.146 0.000 2.115 81 R HA -0.038 4.303 4.340 0.001 0.000 0.230 81 R C 2.069 178.255 176.300 -0.191 0.000 1.111 81 R CA 1.342 57.357 56.100 -0.142 0.000 0.976 81 R CB -0.152 30.049 30.300 -0.164 0.000 0.870 81 R HN 0.469 nan 8.270 nan 0.000 0.445 82 K N -0.298 119.929 120.400 -0.288 0.000 2.418 82 K HA -0.069 4.251 4.320 0.001 0.000 0.195 82 K C 0.119 176.370 176.600 -0.582 0.000 1.035 82 K CA 0.940 56.954 56.287 -0.455 0.000 1.003 82 K CB 0.289 32.433 32.500 -0.593 0.000 0.793 82 K HN 0.282 nan 8.250 nan 0.000 0.494 83 H N -0.960 118.030 119.070 -0.133 0.000 2.750 83 H HA 0.161 4.718 4.556 0.001 0.000 0.252 83 H C -0.834 174.468 175.328 -0.043 0.000 1.176 83 H CA -0.291 55.706 56.048 -0.086 0.000 0.987 83 H CB 0.266 29.976 29.762 -0.087 0.000 1.810 83 H HN 0.167 nan 8.280 nan 0.000 0.630 84 N N 1.748 120.463 118.700 0.025 0.000 2.688 84 N HA -0.184 4.557 4.740 0.001 0.000 0.258 84 N C -0.866 174.688 175.510 0.074 0.000 1.016 84 N CA 0.186 53.258 53.050 0.036 0.000 0.747 84 N CB -0.707 37.793 38.487 0.023 0.000 0.895 84 N HN 0.459 nan 8.380 nan 0.000 0.543 85 L N 1.008 122.285 121.223 0.090 0.000 3.083 85 L HA 0.381 4.722 4.340 0.001 0.000 0.286 85 L C -0.339 176.639 176.870 0.180 0.000 1.307 85 L CA -0.488 54.422 54.840 0.117 0.000 0.897 85 L CB 0.711 42.834 42.059 0.107 0.000 1.306 85 L HN 0.215 nan 8.230 nan 0.000 0.569 86 C N -0.314 119.078 119.300 0.154 0.000 2.779 86 C HA 0.735 5.196 4.460 0.001 0.000 0.314 86 C C 1.091 176.168 174.990 0.145 0.000 1.231 86 C CA -0.830 58.310 59.018 0.203 0.000 1.652 86 C CB 1.832 29.664 27.740 0.152 0.000 2.198 86 C HN 0.627 nan 8.230 nan 0.000 0.483 87 G N 1.197 110.087 108.800 0.150 0.000 2.398 87 G HA2 0.330 4.291 3.960 0.001 0.000 0.246 87 G HA3 0.330 4.291 3.960 0.001 0.000 0.246 87 G C 0.207 175.164 174.900 0.095 0.000 1.289 87 G CA 0.177 45.344 45.100 0.113 0.000 0.869 87 G HN 0.911 nan 8.290 nan 0.000 0.543 88 E N 0.675 120.921 120.200 0.077 0.000 2.094 88 E HA 0.031 4.382 4.350 0.001 0.000 0.193 88 E C 1.907 178.540 176.600 0.055 0.000 0.950 88 E CA 0.508 56.944 56.400 0.061 0.000 0.842 88 E CB 0.123 29.854 29.700 0.051 0.000 0.816 88 E HN 0.594 nan 8.360 nan 0.000 0.465 89 S N 0.943 116.675 115.700 0.053 0.000 2.608 89 S HA 0.012 4.483 4.470 0.001 0.000 0.261 89 S C 1.127 175.757 174.600 0.050 0.000 1.314 89 S CA -0.424 57.803 58.200 0.046 0.000 0.992 89 S CB 1.453 64.678 63.200 0.042 0.000 0.935 89 S HN 0.050 nan 8.310 nan 0.000 0.564 90 E N 1.160 121.385 120.200 0.043 0.000 2.038 90 E HA -0.167 4.184 4.350 0.001 0.000 0.195 90 E C 1.844 178.475 176.600 0.051 0.000 1.000 90 E CA 1.892 58.319 56.400 0.045 0.000 0.803 90 E CB -0.337 29.385 29.700 0.036 0.000 0.750 90 E HN 0.724 nan 8.360 nan 0.000 0.448 91 K N -0.012 120.416 120.400 0.047 0.000 2.063 91 K HA -0.183 4.138 4.320 0.001 0.000 0.208 91 K C 2.274 178.916 176.600 0.069 0.000 1.048 91 K CA 1.637 57.954 56.287 0.050 0.000 0.928 91 K CB -0.163 32.358 32.500 0.034 0.000 0.713 91 K HN 0.253 nan 8.250 nan 0.000 0.442 92 E N 0.636 120.878 120.200 0.071 0.000 2.077 92 E HA -0.196 4.154 4.350 0.001 0.000 0.193 92 E C 2.195 178.857 176.600 0.102 0.000 0.989 92 E CA 1.080 57.535 56.400 0.091 0.000 0.800 92 E CB 0.079 29.831 29.700 0.086 0.000 0.746 92 E HN 0.299 nan 8.360 nan 0.000 0.452 93 Q N 0.259 120.113 119.800 0.090 0.000 2.079 93 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 93 Q C 2.316 178.372 176.000 0.093 0.000 0.974 93 Q CA 1.014 56.874 55.803 0.095 0.000 0.840 93 Q CB -0.088 28.699 28.738 0.081 0.000 0.898 93 Q HN 0.328 nan 8.270 nan 0.000 0.430 94 I N 0.426 121.047 120.570 0.085 0.000 2.151 94 I HA -0.345 3.825 4.170 0.001 0.000 0.243 94 I C 2.435 178.619 176.117 0.111 0.000 1.080 94 I CA 1.424 62.774 61.300 0.084 0.000 1.339 94 I CB -0.235 37.810 38.000 0.075 0.000 1.039 94 I HN 0.137 nan 8.210 nan 0.000 0.409 95 R N 0.216 120.809 120.500 0.155 0.000 2.081 95 R HA -0.219 4.121 4.340 0.001 0.000 0.235 95 R C 2.266 178.673 176.300 0.178 0.000 1.131 95 R CA 1.672 57.927 56.100 0.258 0.000 0.960 95 R CB -0.310 30.187 30.300 0.328 0.000 0.856 95 R HN 0.430 nan 8.270 nan 0.000 0.436 96 E N 0.685 120.958 120.200 0.121 0.000 2.051 96 E HA -0.204 4.147 4.350 0.001 0.000 0.192 96 E C 1.182 177.811 176.600 0.049 0.000 0.991 96 E CA 1.731 58.161 56.400 0.050 0.000 0.799 96 E CB 0.111 29.856 29.700 0.076 0.000 0.748 96 E HN 0.224 nan 8.360 nan 0.000 0.449 97 D N 0.412 120.861 120.400 0.081 0.000 2.117 97 D HA -0.147 4.493 4.640 0.001 0.000 0.197 97 D C 2.074 178.391 176.300 0.029 0.000 0.987 97 D CA 0.924 54.969 54.000 0.075 0.000 0.829 97 D CB -0.239 40.603 40.800 0.071 0.000 0.961 97 D HN 0.314 nan 8.370 nan 0.000 0.460 98 I N 0.522 121.094 120.570 0.003 0.000 2.127 98 I HA -0.252 3.919 4.170 0.001 0.000 0.241 98 I C 2.447 178.482 176.117 -0.136 0.000 1.075 98 I CA 0.823 62.082 61.300 -0.069 0.000 1.334 98 I CB -0.164 37.785 38.000 -0.086 0.000 1.040 98 I HN -0.021 nan 8.210 nan 0.000 0.405 99 L N 0.422 121.561 121.223 -0.140 0.000 2.017 99 L HA -0.239 4.101 4.340 0.001 0.000 0.208 99 L C 2.687 179.550 176.870 -0.012 0.000 1.073 99 L CA 1.780 56.508 54.840 -0.187 0.000 0.745 99 L CB -0.720 41.278 42.059 -0.102 0.000 0.894 99 L HN 0.354 nan 8.230 nan 0.000 0.432 100 E N 0.405 120.631 120.200 0.043 0.000 2.070 100 E HA -0.278 4.073 4.350 0.001 0.000 0.197 100 E C 1.813 178.476 176.600 0.105 0.000 1.004 100 E CA 1.806 58.279 56.400 0.122 0.000 0.805 100 E CB -0.140 29.673 29.700 0.188 0.000 0.744 100 E HN 0.501 nan 8.360 nan 0.000 0.451 101 N N -0.100 118.626 118.700 0.043 0.000 2.216 101 N HA -0.148 4.593 4.740 0.001 0.000 0.183 101 N C 1.939 177.442 175.510 -0.012 0.000 1.017 101 N CA 1.192 54.253 53.050 0.019 0.000 0.861 101 N CB -0.139 38.347 38.487 -0.002 0.000 0.986 101 N HN 0.217 nan 8.380 nan 0.000 0.428 102 Q N 0.720 120.470 119.800 -0.083 0.000 2.016 102 Q HA -0.024 4.317 4.340 0.001 0.000 0.200 102 Q C 1.666 177.627 176.000 -0.065 0.000 0.978 102 Q CA 1.392 57.104 55.803 -0.153 0.000 0.833 102 Q CB -0.438 28.099 28.738 -0.335 0.000 0.895 102 Q HN 0.161 nan 8.270 nan 0.000 0.427 103 F N -0.204 119.755 119.950 0.015 0.000 2.120 103 F HA -0.241 4.287 4.527 0.001 0.000 0.300 103 F C 2.220 178.012 175.800 -0.015 0.000 1.095 103 F CA 1.603 59.580 58.000 -0.038 0.000 1.249 103 F CB -0.821 38.073 39.000 -0.177 0.000 0.995 103 F HN 0.236 nan 8.300 nan 0.000 0.480 104 M N 0.517 120.218 119.600 0.169 0.000 2.108 104 M HA -0.212 4.268 4.480 0.001 0.000 0.261 104 M C 1.643 177.990 176.300 0.079 0.000 1.066 104 M CA 1.776 57.139 55.300 0.105 0.000 1.107 104 M CB -0.793 31.852 32.600 0.075 0.000 1.356 104 M HN -0.050 nan 8.290 nan 0.000 0.406 105 D N -0.768 119.664 120.400 0.054 0.000 2.144 105 D HA -0.111 4.530 4.640 0.001 0.000 0.199 105 D C 2.030 178.369 176.300 0.064 0.000 0.984 105 D CA 1.629 55.650 54.000 0.035 0.000 0.834 105 D CB -0.283 40.515 40.800 -0.003 0.000 0.955 105 D HN 0.364 nan 8.370 nan 0.000 0.465 106 S N -0.132 115.630 115.700 0.102 0.000 2.371 106 S HA -0.097 4.374 4.470 0.001 0.000 0.224 106 S C 1.842 176.531 174.600 0.148 0.000 1.029 106 S CA 0.464 58.751 58.200 0.145 0.000 0.978 106 S CB 0.137 63.474 63.200 0.229 0.000 0.833 106 S HN 0.235 nan 8.310 nan 0.000 0.466 107 R N 1.089 121.671 120.500 0.138 0.000 2.094 107 R HA -0.065 4.275 4.340 0.001 0.000 0.239 107 R C 2.237 178.608 176.300 0.117 0.000 1.137 107 R CA 1.672 57.846 56.100 0.122 0.000 0.943 107 R CB -0.322 30.042 30.300 0.107 0.000 0.850 107 R HN 0.364 nan 8.270 nan 0.000 0.433 108 M N 0.261 119.914 119.600 0.087 0.000 2.229 108 M HA -0.162 4.319 4.480 0.001 0.000 0.264 108 M C 2.283 178.601 176.300 0.029 0.000 1.063 108 M CA 1.565 56.895 55.300 0.051 0.000 1.114 108 M CB -0.067 32.551 32.600 0.029 0.000 1.387 108 M HN 0.292 nan 8.290 nan 0.000 0.420 109 Q N 0.095 119.931 119.800 0.060 0.000 2.050 109 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 109 Q C 2.067 178.046 176.000 -0.034 0.000 0.980 109 Q CA 1.291 57.137 55.803 0.072 0.000 0.840 109 Q CB -0.246 28.603 28.738 0.186 0.000 0.898 109 Q HN 0.363 nan 8.270 nan 0.000 0.424 110 L N 0.479 121.672 121.223 -0.050 0.000 2.056 110 L HA -0.093 4.247 4.340 0.001 0.000 0.207 110 L C 2.124 178.872 176.870 -0.204 0.000 1.078 110 L CA 1.946 56.594 54.840 -0.320 0.000 0.749 110 L CB -0.766 41.182 42.059 -0.185 0.000 0.901 110 L HN 0.125 nan 8.230 nan 0.000 0.433 111 A N -0.706 122.094 122.820 -0.034 0.000 1.877 111 A HA -0.256 4.064 4.320 0.001 0.000 0.216 111 A C 2.450 179.948 177.584 -0.144 0.000 1.186 111 A CA 1.925 53.861 52.037 -0.168 0.000 0.620 111 A CB -0.633 18.361 19.000 -0.009 0.000 0.822 111 A HN 0.453 nan 8.150 nan 0.000 0.443 112 K N -0.699 119.641 120.400 -0.101 0.000 2.044 112 K HA -0.205 4.115 4.320 0.001 0.000 0.210 112 K C 1.984 178.557 176.600 -0.045 0.000 1.049 112 K CA 1.820 58.066 56.287 -0.067 0.000 0.927 112 K CB -0.386 32.089 32.500 -0.043 0.000 0.713 112 K HN 0.380 nan 8.250 nan 0.000 0.443 113 L N 1.169 122.333 121.223 -0.097 0.000 1.989 113 L HA -0.220 4.120 4.340 0.001 0.000 0.211 113 L C 2.142 179.045 176.870 0.056 0.000 1.071 113 L CA 1.916 56.722 54.840 -0.057 0.000 0.749 113 L CB -0.785 41.114 42.059 -0.266 0.000 0.890 113 L HN 0.249 nan 8.230 nan 0.000 0.431 114 C N -1.300 117.924 119.300 -0.126 0.000 2.500 114 C HA 0.025 4.486 4.460 0.001 0.000 0.273 114 C C 2.106 176.857 174.990 -0.398 0.000 1.428 114 C CA 0.002 58.869 59.018 -0.252 0.000 1.766 114 C CB -1.442 26.106 27.740 -0.320 0.000 1.817 114 C HN 0.604 nan 8.230 nan 0.000 0.543 115 Y N -0.317 119.795 120.300 -0.312 0.000 2.462 115 Y HA 0.174 4.725 4.550 0.002 0.000 0.261 115 Y C 1.083 176.912 175.900 -0.117 0.000 1.146 115 Y CA 0.284 58.237 58.100 -0.244 0.000 1.283 115 Y CB -0.072 38.226 38.460 -0.270 0.000 1.090 115 Y HN 0.220 nan 8.280 nan 0.000 0.526 116 D N 0.963 121.408 120.400 0.076 0.000 2.348 116 D HA 0.038 4.679 4.640 0.001 0.000 0.253 116 D C -1.847 174.515 176.300 0.103 0.000 1.161 116 D CA -1.624 52.427 54.000 0.085 0.000 0.876 116 D CB 1.750 42.601 40.800 0.085 0.000 1.160 116 D HN 0.043 nan 8.370 nan 0.000 0.459 117 P HA -0.115 nan 4.420 nan 0.000 0.216 117 P C 0.343 177.706 177.300 0.106 0.000 1.150 117 P CA 0.980 64.126 63.100 0.078 0.000 0.843 117 P CB 0.263 31.997 31.700 0.056 0.000 0.787 118 D N -1.651 118.806 120.400 0.095 0.000 2.504 118 D HA -0.001 4.640 4.640 0.001 0.000 0.243 118 D C 1.183 177.544 176.300 0.102 0.000 1.203 118 D CA -0.117 53.932 54.000 0.082 0.000 0.847 118 D CB -0.544 40.284 40.800 0.045 0.000 0.973 118 D HN 0.107 nan 8.370 nan 0.000 0.490 119 F N 2.322 122.285 119.950 0.021 0.000 2.065 119 F HA -0.264 4.264 4.527 0.001 0.000 0.298 119 F C 2.040 177.867 175.800 0.045 0.000 1.112 119 F CA 1.584 59.602 58.000 0.030 0.000 1.212 119 F CB 0.226 39.257 39.000 0.051 0.000 0.975 119 F HN -0.106 nan 8.300 nan 0.000 0.476 120 E N 0.669 120.811 120.200 -0.096 0.000 2.085 120 E HA -0.220 4.131 4.350 0.001 0.000 0.194 120 E C 2.215 178.711 176.600 -0.173 0.000 0.994 120 E CA 1.532 57.818 56.400 -0.191 0.000 0.801 120 E CB -0.438 29.263 29.700 0.002 0.000 0.743 120 E HN 0.521 nan 8.360 nan 0.000 0.453 121 K N -0.101 120.247 120.400 -0.086 0.000 2.155 121 K HA -0.052 4.268 4.320 0.001 0.000 0.203 121 K C 1.908 178.463 176.600 -0.074 0.000 1.052 121 K CA 0.442 56.694 56.287 -0.059 0.000 0.948 121 K CB 0.088 32.576 32.500 -0.020 0.000 0.728 121 K HN -0.019 nan 8.250 nan 0.000 0.448 122 L N 1.245 122.410 121.223 -0.097 0.000 2.307 122 L HA 0.011 4.352 4.340 0.001 0.000 0.211 122 L C 2.013 178.831 176.870 -0.086 0.000 1.099 122 L CA 1.347 56.149 54.840 -0.064 0.000 0.816 122 L CB -0.567 41.477 42.059 -0.026 0.000 0.952 122 L HN 0.044 nan 8.230 nan 0.000 0.455 123 K N 0.215 120.473 120.400 -0.236 0.000 2.034 123 K HA -0.224 4.097 4.320 0.001 0.000 0.214 123 K C -0.437 176.163 176.600 -0.000 0.000 1.051 123 K CA 2.110 58.275 56.287 -0.202 0.000 0.931 123 K CB -0.879 31.333 32.500 -0.480 0.000 0.715 123 K HN 0.208 nan 8.250 nan 0.000 0.446 124 P HA -0.167 nan 4.420 nan 0.000 0.215 124 P C 0.435 177.755 177.300 0.033 0.000 1.153 124 P CA 1.620 64.724 63.100 0.005 0.000 0.853 124 P CB -0.022 31.667 31.700 -0.018 0.000 0.788 125 E N -1.800 118.420 120.200 0.033 0.000 2.110 125 E HA -0.229 4.122 4.350 0.001 0.000 0.193 125 E C 2.002 178.636 176.600 0.057 0.000 0.988 125 E CA 0.929 57.349 56.400 0.033 0.000 0.804 125 E CB -0.817 28.900 29.700 0.029 0.000 0.745 125 E HN 0.343 nan 8.360 nan 0.000 0.458 126 Y N 1.553 121.839 120.300 -0.022 0.000 2.200 126 Y HA -0.126 4.425 4.550 0.001 0.000 0.290 126 Y C 1.880 177.787 175.900 0.011 0.000 1.137 126 Y CA 1.277 59.367 58.100 -0.018 0.000 1.163 126 Y CB -0.050 38.386 38.460 -0.040 0.000 0.988 126 Y HN -0.079 nan 8.280 nan 0.000 0.518 127 L N 0.109 121.398 121.223 0.111 0.000 2.201 127 L HA -0.219 4.122 4.340 0.001 0.000 0.212 127 L C 2.536 179.386 176.870 -0.032 0.000 1.105 127 L CA 0.933 55.796 54.840 0.038 0.000 0.775 127 L CB -0.605 41.525 42.059 0.119 0.000 0.913 127 L HN 0.317 nan 8.230 nan 0.000 0.440 128 Q N 0.095 119.878 119.800 -0.029 0.000 2.050 128 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 128 Q C 2.402 178.363 176.000 -0.066 0.000 0.980 128 Q CA 1.941 57.723 55.803 -0.034 0.000 0.840 128 Q CB -0.193 28.532 28.738 -0.021 0.000 0.898 128 Q HN 0.563 nan 8.270 nan 0.000 0.424 129 A N 0.473 123.222 122.820 -0.118 0.000 2.067 129 A HA -0.084 4.237 4.320 0.001 0.000 0.217 129 A C 2.041 179.509 177.584 -0.194 0.000 1.156 129 A CA 0.415 52.365 52.037 -0.144 0.000 0.683 129 A CB -0.382 18.524 19.000 -0.155 0.000 0.808 129 A HN 0.291 nan 8.150 nan 0.000 0.455 130 L N 0.751 121.811 121.223 -0.272 0.000 1.997 130 L HA -0.115 4.226 4.340 0.001 0.000 0.216 130 L C -0.713 176.114 176.870 -0.072 0.000 1.074 130 L CA 2.662 57.347 54.840 -0.257 0.000 0.763 130 L CB -1.306 40.606 42.059 -0.245 0.000 0.890 130 L HN 0.165 nan 8.230 nan 0.000 0.434 131 P HA -0.180 nan 4.420 nan 0.000 0.216 131 P C 1.517 178.873 177.300 0.094 0.000 1.153 131 P CA 1.378 64.579 63.100 0.168 0.000 0.858 131 P CB -0.042 31.755 31.700 0.162 0.000 0.789 132 E N -1.072 119.127 120.200 -0.002 0.000 2.106 132 E HA -0.137 4.214 4.350 0.001 0.000 0.192 132 E C 1.856 178.373 176.600 -0.137 0.000 0.984 132 E CA 0.823 57.194 56.400 -0.050 0.000 0.806 132 E CB -0.639 29.024 29.700 -0.061 0.000 0.750 132 E HN 0.222 nan 8.360 nan 0.000 0.458 133 M N 0.011 119.521 119.600 -0.150 0.000 2.086 133 M HA -0.203 4.278 4.480 0.001 0.000 0.261 133 M C 1.788 177.979 176.300 -0.181 0.000 1.067 133 M CA 1.202 56.389 55.300 -0.188 0.000 1.116 133 M CB -0.016 32.514 32.600 -0.117 0.000 1.348 133 M HN 0.090 nan 8.290 nan 0.000 0.407 134 L N 0.681 121.802 121.223 -0.169 0.000 2.083 134 L HA -0.192 4.149 4.340 0.001 0.000 0.209 134 L C 2.370 178.820 176.870 -0.699 0.000 1.083 134 L CA 1.671 56.307 54.840 -0.341 0.000 0.752 134 L CB -1.549 40.214 42.059 -0.494 0.000 0.899 134 L HN 0.397 nan 8.230 nan 0.000 0.433 135 K N -0.063 119.956 120.400 -0.635 0.000 2.057 135 K HA -0.165 4.156 4.320 0.001 0.000 0.207 135 K C 2.134 178.604 176.600 -0.216 0.000 1.049 135 K CA 1.185 57.229 56.287 -0.405 0.000 0.931 135 K CB -0.020 32.472 32.500 -0.013 0.000 0.714 135 K HN 0.273 nan 8.250 nan 0.000 0.440 136 L N -0.082 120.993 121.223 -0.246 0.000 2.093 136 L HA -0.180 4.160 4.340 0.001 0.000 0.208 136 L C 2.317 179.055 176.870 -0.220 0.000 1.085 136 L CA 1.026 55.714 54.840 -0.254 0.000 0.755 136 L CB -0.523 41.298 42.059 -0.398 0.000 0.904 136 L HN 0.157 nan 8.230 nan 0.000 0.435 137 Y N -0.581 119.630 120.300 -0.150 0.000 2.242 137 Y HA -0.232 4.319 4.550 0.001 0.000 0.291 137 Y C 3.075 179.025 175.900 0.082 0.000 1.137 137 Y CA 1.415 59.498 58.100 -0.028 0.000 1.181 137 Y CB -0.709 37.718 38.460 -0.054 0.000 0.989 137 Y HN 0.123 nan 8.280 nan 0.000 0.527 138 S N -0.520 115.223 115.700 0.071 0.000 2.355 138 S HA -0.217 4.254 4.470 0.001 0.000 0.222 138 S C 1.988 176.624 174.600 0.062 0.000 1.031 138 S CA 1.387 59.606 58.200 0.032 0.000 0.993 138 S CB -0.217 62.965 63.200 -0.031 0.000 0.859 138 S HN 0.540 nan 8.310 nan 0.000 0.453 139 Q N -0.852 118.984 119.800 0.061 0.000 2.084 139 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 139 Q C 1.852 177.903 176.000 0.085 0.000 0.978 139 Q CA 1.793 57.632 55.803 0.061 0.000 0.844 139 Q CB -0.273 28.494 28.738 0.048 0.000 0.898 139 Q HN 0.687 nan 8.270 nan 0.000 0.426 140 F N 0.449 120.394 119.950 -0.010 0.000 2.186 140 F HA -0.175 4.353 4.527 0.001 0.000 0.299 140 F C 1.854 177.647 175.800 -0.013 0.000 1.090 140 F CA 0.866 58.877 58.000 0.019 0.000 1.307 140 F CB 0.030 39.082 39.000 0.086 0.000 1.019 140 F HN 0.070 nan 8.300 nan 0.000 0.489 141 L N -0.024 121.228 121.223 0.048 0.000 2.131 141 L HA 0.228 4.569 4.340 0.001 0.000 0.206 141 L C 1.762 178.499 176.870 -0.221 0.000 1.087 141 L CA 1.437 56.103 54.840 -0.289 0.000 0.767 141 L CB -1.030 40.628 42.059 -0.668 0.000 0.917 141 L HN 0.379 nan 8.230 nan 0.000 0.441 142 G N -0.040 108.686 108.800 -0.123 0.000 2.629 142 G HA2 -0.407 3.554 3.960 0.001 0.000 0.313 142 G HA3 -0.407 3.554 3.960 0.001 0.000 0.313 142 G C 0.942 175.783 174.900 -0.097 0.000 1.217 142 G CA 0.560 45.605 45.100 -0.092 0.000 0.994 142 G HN 0.285 nan 8.290 nan 0.000 0.549 143 K N 1.515 121.857 120.400 -0.096 0.000 2.358 143 K HA 0.163 4.484 4.320 0.001 0.000 0.197 143 K C 1.199 177.734 176.600 -0.108 0.000 1.025 143 K CA 0.220 56.456 56.287 -0.085 0.000 1.104 143 K CB 0.537 33.000 32.500 -0.061 0.000 0.855 143 K HN 0.681 nan 8.250 nan 0.000 0.531 144 Q N 1.358 121.077 119.800 -0.135 0.000 2.373 144 Q HA 0.046 4.387 4.340 0.001 0.000 0.255 144 Q C -1.552 174.327 176.000 -0.202 0.000 0.980 144 Q CA -1.474 54.248 55.803 -0.134 0.000 0.882 144 Q CB 0.510 29.180 28.738 -0.115 0.000 1.249 144 Q HN -0.084 nan 8.270 nan 0.000 0.438 145 P HA -0.140 nan 4.420 nan 0.000 0.217 145 P C -0.673 176.185 177.300 -0.737 0.000 1.151 145 P CA 1.341 64.082 63.100 -0.598 0.000 0.828 145 P CB 0.253 31.522 31.700 -0.718 0.000 0.788 146 W N -2.847 118.504 121.300 0.086 0.000 2.902 146 W HA 0.443 5.104 4.660 0.001 0.000 0.346 146 W C 0.963 177.526 176.519 0.072 0.000 1.139 146 W CA -0.962 56.493 57.345 0.183 0.000 1.139 146 W CB 0.178 29.756 29.460 0.196 0.000 1.439 146 W HN -0.322 nan 8.180 nan 0.000 0.558 147 F N 0.706 120.903 119.950 0.412 0.000 2.293 147 F HA -0.048 4.479 4.527 0.001 0.000 0.300 147 F C 1.787 177.728 175.800 0.235 0.000 1.086 147 F CA 1.275 59.436 58.000 0.269 0.000 1.375 147 F CB -0.022 39.133 39.000 0.258 0.000 1.045 147 F HN 0.117 nan 8.300 nan 0.000 0.516 148 L N -1.339 120.107 121.223 0.371 0.000 2.592 148 L HA 0.328 4.669 4.340 0.001 0.000 0.227 148 L C 1.367 178.336 176.870 0.165 0.000 1.127 148 L CA 0.552 55.533 54.840 0.235 0.000 0.884 148 L CB -0.590 41.584 42.059 0.190 0.000 1.065 148 L HN 0.352 nan 8.230 nan 0.000 0.457 149 G N 0.089 109.001 108.800 0.186 0.000 2.214 149 G HA2 -0.229 3.731 3.960 0.001 0.000 0.200 149 G HA3 -0.229 3.731 3.960 0.001 0.000 0.200 149 G C -0.014 175.009 174.900 0.206 0.000 1.126 149 G CA 0.042 45.219 45.100 0.129 0.000 1.284 149 G HN 0.035 nan 8.290 nan 0.000 0.493 150 D N 1.571 122.083 120.400 0.186 0.000 2.183 150 D HA 0.132 4.772 4.640 0.001 0.000 0.205 150 D C 1.258 177.770 176.300 0.353 0.000 0.962 150 D CA 1.508 55.641 54.000 0.222 0.000 0.849 150 D CB 0.046 40.927 40.800 0.135 0.000 0.978 150 D HN 0.684 nan 8.370 nan 0.000 0.488 151 K N 0.570 121.122 120.400 0.254 0.000 2.159 151 K HA 0.407 4.728 4.320 0.001 0.000 0.266 151 K C -0.019 176.584 176.600 0.005 0.000 0.975 151 K CA -0.717 55.657 56.287 0.145 0.000 0.865 151 K CB 2.317 34.871 32.500 0.089 0.000 1.087 151 K HN -0.121 nan 8.250 nan 0.000 0.446 152 I N 3.295 123.613 120.570 -0.420 0.000 2.648 152 I HA 0.002 4.173 4.170 0.001 0.000 0.284 152 I C -0.204 175.792 176.117 -0.201 0.000 1.153 152 I CA 0.570 61.431 61.300 -0.730 0.000 1.426 152 I CB 0.724 37.859 38.000 -1.440 0.000 1.381 152 I HN 1.077 nan 8.210 nan 0.000 0.571 153 T N 2.980 117.505 114.554 -0.048 0.000 2.693 153 T HA 0.301 4.652 4.350 0.001 0.000 0.278 153 T C 0.665 175.477 174.700 0.186 0.000 0.994 153 T CA -0.357 61.791 62.100 0.081 0.000 1.033 153 T CB 0.749 69.661 68.868 0.073 0.000 1.342 153 T HN 0.550 nan 8.240 nan 0.000 0.538 154 F N 1.264 121.276 119.950 0.105 0.000 2.186 154 F HA 0.022 4.549 4.527 0.001 0.000 0.299 154 F C 2.149 178.071 175.800 0.204 0.000 1.090 154 F CA 1.203 59.265 58.000 0.103 0.000 1.307 154 F CB -1.470 37.515 39.000 -0.024 0.000 1.019 154 F HN 0.337 nan 8.300 nan 0.000 0.489 155 V N -1.119 118.420 119.914 -0.625 0.000 2.594 155 V HA -0.241 3.880 4.120 0.001 0.000 0.253 155 V C 1.886 177.906 176.094 -0.123 0.000 1.069 155 V CA 2.161 64.203 62.300 -0.429 0.000 1.082 155 V CB -1.028 30.570 31.823 -0.374 0.000 0.680 155 V HN 0.343 nan 8.190 nan 0.000 0.469 156 D N 0.360 120.827 120.400 0.113 0.000 2.178 156 D HA -0.131 4.510 4.640 0.001 0.000 0.201 156 D C 1.909 178.253 176.300 0.073 0.000 0.980 156 D CA 1.676 55.860 54.000 0.305 0.000 0.842 156 D CB -0.203 40.823 40.800 0.377 0.000 0.948 156 D HN 0.587 nan 8.370 nan 0.000 0.472 157 F N 0.869 120.829 119.950 0.017 0.000 2.206 157 F HA 0.004 4.532 4.527 0.001 0.000 0.298 157 F C 2.415 178.144 175.800 -0.119 0.000 1.090 157 F CA 0.357 58.340 58.000 -0.027 0.000 1.323 157 F CB -0.383 38.657 39.000 0.066 0.000 1.028 157 F HN -0.090 nan 8.300 nan 0.000 0.492 158 I N -0.167 120.407 120.570 0.007 0.000 2.133 158 I HA -0.298 3.873 4.170 0.001 0.000 0.238 158 I C 2.740 178.479 176.117 -0.630 0.000 1.074 158 I CA 1.147 62.319 61.300 -0.214 0.000 1.342 158 I CB -1.021 36.873 38.000 -0.176 0.000 1.053 158 I HN 0.085 nan 8.210 nan 0.000 0.404 159 A N 0.681 122.872 122.820 -1.049 0.000 1.909 159 A HA -0.355 3.966 4.320 0.001 0.000 0.221 159 A C 2.338 179.545 177.584 -0.628 0.000 1.223 159 A CA 2.592 53.724 52.037 -1.509 0.000 0.658 159 A CB -1.457 16.883 19.000 -1.100 0.000 0.831 159 A HN 0.606 nan 8.150 nan 0.000 0.462 160 Y N 0.698 120.770 120.300 -0.380 0.000 2.114 160 Y HA -0.203 4.347 4.550 0.001 0.000 0.284 160 Y C 2.149 177.900 175.900 -0.248 0.000 1.143 160 Y CA 2.163 60.059 58.100 -0.341 0.000 1.135 160 Y CB -0.613 37.157 38.460 -1.151 0.000 0.980 160 Y HN 0.455 nan 8.280 nan 0.000 0.499 161 D N -0.136 120.103 120.400 -0.267 0.000 2.103 161 D HA -0.246 4.395 4.640 0.001 0.000 0.190 161 D C 2.359 178.520 176.300 -0.232 0.000 0.997 161 D CA 2.415 56.326 54.000 -0.148 0.000 0.833 161 D CB -0.715 40.124 40.800 0.065 0.000 0.961 161 D HN 0.318 nan 8.370 nan 0.000 0.447 162 V N -0.166 119.590 119.914 -0.263 0.000 2.515 162 V HA -0.126 3.995 4.120 0.001 0.000 0.250 162 V C 2.334 178.332 176.094 -0.160 0.000 1.058 162 V CA 1.406 63.596 62.300 -0.182 0.000 1.064 162 V CB -0.462 31.298 31.823 -0.106 0.000 0.675 162 V HN 0.327 nan 8.190 nan 0.000 0.461 163 L N -0.182 120.894 121.223 -0.245 0.000 2.044 163 L HA -0.030 4.310 4.340 0.001 0.000 0.205 163 L C 2.922 179.726 176.870 -0.110 0.000 1.075 163 L CA 1.944 56.702 54.840 -0.136 0.000 0.747 163 L CB -0.760 41.237 42.059 -0.103 0.000 0.903 163 L HN 0.375 nan 8.230 nan 0.000 0.435 164 E N 1.336 121.375 120.200 -0.268 0.000 2.077 164 E HA -0.249 4.101 4.350 0.001 0.000 0.193 164 E C 2.231 178.767 176.600 -0.107 0.000 0.989 164 E CA 1.454 57.698 56.400 -0.261 0.000 0.800 164 E CB 0.067 29.363 29.700 -0.674 0.000 0.746 164 E HN 0.503 nan 8.360 nan 0.000 0.452 165 R N 0.105 120.537 120.500 -0.113 0.000 2.148 165 R HA -0.037 4.304 4.340 0.001 0.000 0.227 165 R C 1.742 178.092 176.300 0.083 0.000 1.103 165 R CA 1.667 57.756 56.100 -0.017 0.000 0.983 165 R CB -0.479 29.778 30.300 -0.072 0.000 0.874 165 R HN 0.047 nan 8.270 nan 0.000 0.451 166 N N 0.780 119.522 118.700 0.070 0.000 2.142 166 N HA -0.196 4.545 4.740 0.001 0.000 0.186 166 N C 1.815 177.439 175.510 0.191 0.000 1.023 166 N CA 1.399 54.539 53.050 0.151 0.000 0.852 166 N CB -0.043 38.524 38.487 0.132 0.000 0.998 166 N HN 0.386 nan 8.380 nan 0.000 0.424 167 Q N 0.693 120.571 119.800 0.131 0.000 2.224 167 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 167 Q C 1.905 177.995 176.000 0.150 0.000 0.970 167 Q CA 1.052 56.934 55.803 0.132 0.000 0.865 167 Q CB 0.120 28.919 28.738 0.103 0.000 0.922 167 Q HN 0.390 nan 8.270 nan 0.000 0.445 168 V N -0.859 119.159 119.914 0.172 0.000 2.871 168 V HA -0.105 4.016 4.120 0.001 0.000 0.256 168 V C 1.700 177.996 176.094 0.336 0.000 1.082 168 V CA 1.247 63.690 62.300 0.237 0.000 1.105 168 V CB -0.583 31.376 31.823 0.227 0.000 0.713 168 V HN 0.439 nan 8.190 nan 0.000 0.473 169 F N 1.775 121.775 119.950 0.084 0.000 2.149 169 F HA 0.277 4.804 4.527 0.001 0.000 0.294 169 F C 1.276 177.053 175.800 -0.038 0.000 1.095 169 F CA 1.401 59.307 58.000 -0.156 0.000 1.276 169 F CB 0.319 39.097 39.000 -0.370 0.000 1.023 169 F HN 0.351 nan 8.300 nan 0.000 0.480 170 E N 0.202 120.487 120.200 0.142 0.000 2.331 170 E HA 0.312 4.663 4.350 0.001 0.000 0.243 170 E C -2.273 174.388 176.600 0.102 0.000 0.925 170 E CA -2.958 53.483 56.400 0.069 0.000 0.760 170 E CB 1.266 31.061 29.700 0.158 0.000 1.254 170 E HN -0.045 nan 8.360 nan 0.000 0.419 171 P HA -0.132 nan 4.420 nan 0.000 0.219 171 P C 0.844 178.193 177.300 0.083 0.000 1.146 171 P CA 1.210 64.361 63.100 0.085 0.000 0.808 171 P CB 0.287 32.027 31.700 0.068 0.000 0.779 172 S N -1.296 114.447 115.700 0.071 0.000 2.603 172 S HA -0.072 4.399 4.470 0.001 0.000 0.220 172 S C 1.864 176.517 174.600 0.088 0.000 0.967 172 S CA 0.475 58.713 58.200 0.064 0.000 0.920 172 S CB -1.881 61.344 63.200 0.041 0.000 0.773 172 S HN 0.375 nan 8.310 nan 0.000 0.529 173 C N -0.231 119.143 119.300 0.123 0.000 2.437 173 C HA 0.278 4.739 4.460 0.001 0.000 0.283 173 C C 1.709 176.853 174.990 0.257 0.000 1.424 173 C CA -0.175 58.945 59.018 0.170 0.000 1.782 173 C CB -1.671 26.176 27.740 0.178 0.000 1.833 173 C HN 0.449 nan 8.230 nan 0.000 0.532 174 L N 0.916 122.275 121.223 0.227 0.000 2.640 174 L HA 0.255 4.596 4.340 0.001 0.000 0.230 174 L C 1.656 178.652 176.870 0.209 0.000 1.123 174 L CA 1.036 56.061 54.840 0.308 0.000 0.900 174 L CB -0.583 41.614 42.059 0.230 0.000 1.146 174 L HN 0.163 nan 8.230 nan 0.000 0.484 175 D N 0.354 120.804 120.400 0.083 0.000 2.144 175 D HA -0.092 4.548 4.640 0.001 0.000 0.200 175 D C 2.175 178.406 176.300 -0.115 0.000 0.978 175 D CA 1.345 55.344 54.000 -0.001 0.000 0.833 175 D CB 0.151 40.943 40.800 -0.013 0.000 0.961 175 D HN 0.259 nan 8.370 nan 0.000 0.470 176 A N -0.451 122.175 122.820 -0.323 0.000 2.216 176 A HA -0.028 4.293 4.320 0.001 0.000 0.214 176 A C 0.126 177.229 177.584 -0.802 0.000 1.160 176 A CA 0.481 52.105 52.037 -0.687 0.000 0.725 176 A CB -0.374 17.969 19.000 -1.096 0.000 0.784 176 A HN 0.119 nan 8.150 nan 0.000 0.472 177 F N -1.263 118.711 119.950 0.040 0.000 2.686 177 F HA 0.360 4.888 4.527 0.001 0.000 0.365 177 F C -2.141 173.687 175.800 0.048 0.000 1.196 177 F CA -2.440 55.588 58.000 0.046 0.000 1.198 177 F CB 1.319 40.358 39.000 0.065 0.000 1.454 177 F HN -0.042 nan 8.300 nan 0.000 0.539 178 P HA -0.160 nan 4.420 nan 0.000 0.217 178 P C 1.257 178.622 177.300 0.109 0.000 1.150 178 P CA 1.602 64.760 63.100 0.097 0.000 0.832 178 P CB 0.088 31.817 31.700 0.049 0.000 0.787 179 N N -0.283 118.483 118.700 0.110 0.000 2.223 179 N HA -0.118 4.622 4.740 0.001 0.000 0.185 179 N C 1.651 177.229 175.510 0.114 0.000 1.016 179 N CA 0.758 53.853 53.050 0.075 0.000 0.863 179 N CB -0.953 37.550 38.487 0.027 0.000 0.983 179 N HN 0.117 nan 8.380 nan 0.000 0.429 180 L N 0.225 121.549 121.223 0.168 0.000 2.131 180 L HA 0.003 4.344 4.340 0.001 0.000 0.206 180 L C 2.626 179.654 176.870 0.263 0.000 1.087 180 L CA 0.932 55.899 54.840 0.212 0.000 0.767 180 L CB -0.326 41.852 42.059 0.197 0.000 0.917 180 L HN 0.189 nan 8.230 nan 0.000 0.441 181 K N 0.163 120.687 120.400 0.207 0.000 2.026 181 K HA -0.181 4.140 4.320 0.001 0.000 0.208 181 K C 1.714 178.402 176.600 0.146 0.000 1.048 181 K CA 1.644 58.033 56.287 0.170 0.000 0.929 181 K CB -0.022 32.556 32.500 0.129 0.000 0.713 181 K HN 0.234 nan 8.250 nan 0.000 0.439 182 D N 0.161 120.631 120.400 0.117 0.000 2.144 182 D HA -0.179 4.461 4.640 0.001 0.000 0.199 182 D C 1.597 177.934 176.300 0.062 0.000 0.984 182 D CA 0.815 54.852 54.000 0.062 0.000 0.834 182 D CB -0.299 40.514 40.800 0.021 0.000 0.955 182 D HN 0.100 nan 8.370 nan 0.000 0.465 183 F N 1.755 121.693 119.950 -0.020 0.000 2.065 183 F HA -0.250 4.278 4.527 0.001 0.000 0.298 183 F C 2.103 177.980 175.800 0.128 0.000 1.112 183 F CA 1.265 59.263 58.000 -0.004 0.000 1.212 183 F CB -0.193 38.838 39.000 0.051 0.000 0.975 183 F HN -0.157 nan 8.300 nan 0.000 0.476 184 I N 0.368 121.073 120.570 0.226 0.000 2.118 184 I HA -0.342 3.829 4.170 0.001 0.000 0.241 184 I C 2.509 178.706 176.117 0.132 0.000 1.070 184 I CA 1.910 63.347 61.300 0.228 0.000 1.327 184 I CB -1.845 36.316 38.000 0.269 0.000 1.034 184 I HN 0.205 nan 8.210 nan 0.000 0.405 185 S N 0.443 116.191 115.700 0.080 0.000 2.356 185 S HA -0.223 4.247 4.470 0.001 0.000 0.223 185 S C 2.065 176.650 174.600 -0.026 0.000 1.032 185 S CA 1.286 59.506 58.200 0.034 0.000 1.005 185 S CB -0.524 62.691 63.200 0.025 0.000 0.867 185 S HN 0.366 nan 8.310 nan 0.000 0.449 186 R N 0.313 120.758 120.500 -0.092 0.000 2.112 186 R HA -0.187 4.154 4.340 0.001 0.000 0.242 186 R C 2.136 178.389 176.300 -0.079 0.000 1.137 186 R CA 1.931 57.939 56.100 -0.154 0.000 0.944 186 R CB -0.497 29.567 30.300 -0.394 0.000 0.857 186 R HN 0.441 nan 8.270 nan 0.000 0.435 187 F N 1.413 121.189 119.950 -0.291 0.000 2.075 187 F HA -0.146 4.382 4.527 0.001 0.000 0.297 187 F C 1.976 177.582 175.800 -0.324 0.000 1.113 187 F CA 1.877 59.671 58.000 -0.343 0.000 1.218 187 F CB -0.100 38.512 39.000 -0.648 0.000 0.984 187 F HN 0.093 nan 8.300 nan 0.000 0.472 188 E N -0.485 119.679 120.200 -0.061 0.000 2.265 188 E HA -0.117 4.234 4.350 0.001 0.000 0.196 188 E C 2.168 178.692 176.600 -0.127 0.000 0.996 188 E CA 0.712 57.053 56.400 -0.098 0.000 0.832 188 E CB -0.473 29.250 29.700 0.038 0.000 0.756 188 E HN 0.565 nan 8.360 nan 0.000 0.491 189 G N 0.617 109.356 108.800 -0.103 0.000 2.985 189 G HA2 0.024 3.985 3.960 0.001 0.000 0.209 189 G HA3 0.024 3.985 3.960 0.001 0.000 0.209 189 G C 0.559 175.408 174.900 -0.086 0.000 1.165 189 G CA -0.302 44.752 45.100 -0.076 0.000 0.776 189 G HN 0.029 nan 8.290 nan 0.000 0.541 190 L N 1.075 122.209 121.223 -0.149 0.000 2.499 190 L HA 0.052 4.393 4.340 0.001 0.000 0.273 190 L C 1.930 178.752 176.870 -0.079 0.000 1.195 190 L CA -0.423 54.353 54.840 -0.107 0.000 0.882 190 L CB 0.929 42.865 42.059 -0.204 0.000 1.133 190 L HN 0.185 nan 8.230 nan 0.000 0.483 191 E N 3.559 123.738 120.200 -0.036 0.000 2.086 191 E HA -0.263 4.088 4.350 0.001 0.000 0.205 191 E C 1.555 178.129 176.600 -0.043 0.000 1.027 191 E CA 1.961 58.338 56.400 -0.039 0.000 0.830 191 E CB 0.254 29.933 29.700 -0.035 0.000 0.751 191 E HN 0.570 nan 8.360 nan 0.000 0.456 192 K N 0.036 120.408 120.400 -0.046 0.000 2.062 192 K HA -0.070 4.251 4.320 0.001 0.000 0.205 192 K C 2.365 178.967 176.600 0.002 0.000 1.051 192 K CA 0.662 56.930 56.287 -0.032 0.000 0.941 192 K CB -0.201 32.252 32.500 -0.078 0.000 0.719 192 K HN 0.243 nan 8.250 nan 0.000 0.440 193 I N 1.456 121.998 120.570 -0.048 0.000 2.179 193 I HA -0.226 3.944 4.170 0.001 0.000 0.242 193 I C 2.591 178.661 176.117 -0.078 0.000 1.088 193 I CA 1.168 62.412 61.300 -0.095 0.000 1.357 193 I CB -1.158 36.593 38.000 -0.415 0.000 1.051 193 I HN 0.133 nan 8.210 nan 0.000 0.409 194 S N 0.470 116.106 115.700 -0.107 0.000 2.359 194 S HA -0.164 4.306 4.470 0.001 0.000 0.224 194 S C 2.221 176.778 174.600 -0.073 0.000 1.035 194 S CA 1.617 59.756 58.200 -0.102 0.000 1.018 194 S CB -0.172 62.981 63.200 -0.078 0.000 0.876 194 S HN 0.511 nan 8.310 nan 0.000 0.448 195 A N 0.182 122.987 122.820 -0.025 0.000 1.902 195 A HA -0.098 4.222 4.320 0.001 0.000 0.217 195 A C 2.017 179.627 177.584 0.042 0.000 1.181 195 A CA 1.848 53.888 52.037 0.003 0.000 0.623 195 A CB -1.203 17.807 19.000 0.016 0.000 0.818 195 A HN 0.722 nan 8.150 nan 0.000 0.443 196 Y N 0.162 120.424 120.300 -0.063 0.000 2.128 196 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 196 Y C 2.287 178.132 175.900 -0.092 0.000 1.154 196 Y CA 2.092 60.177 58.100 -0.026 0.000 1.149 196 Y CB -0.455 38.011 38.460 0.010 0.000 0.976 196 Y HN 0.288 nan 8.280 nan 0.000 0.505 197 M N -0.371 118.992 119.600 -0.396 0.000 2.374 197 M HA -0.186 4.294 4.480 0.001 0.000 0.264 197 M C 1.609 177.634 176.300 -0.458 0.000 1.067 197 M CA 1.592 56.349 55.300 -0.905 0.000 1.103 197 M CB -0.114 31.985 32.600 -0.834 0.000 1.402 197 M HN 0.096 nan 8.290 nan 0.000 0.444 198 K N -0.074 120.192 120.400 -0.222 0.000 2.404 198 K HA 0.053 4.373 4.320 0.001 0.000 0.194 198 K C 0.687 177.256 176.600 -0.052 0.000 1.023 198 K CA -0.129 56.097 56.287 -0.100 0.000 1.094 198 K CB 0.330 32.792 32.500 -0.063 0.000 0.841 198 K HN 0.265 nan 8.250 nan 0.000 0.523 199 S N -0.871 114.790 115.700 -0.065 0.000 2.730 199 S HA 0.108 4.579 4.470 0.001 0.000 0.284 199 S C 1.302 175.909 174.600 0.012 0.000 1.153 199 S CA -0.332 57.865 58.200 -0.005 0.000 0.995 199 S CB 1.620 64.849 63.200 0.049 0.000 1.058 199 S HN 0.130 nan 8.310 nan 0.000 0.552 200 S N 0.890 116.610 115.700 0.034 0.000 2.423 200 S HA -0.099 4.372 4.470 0.001 0.000 0.231 200 S C 1.744 176.376 174.600 0.054 0.000 1.014 200 S CA 0.386 58.611 58.200 0.040 0.000 0.965 200 S CB -0.615 62.606 63.200 0.035 0.000 0.785 200 S HN 0.764 nan 8.310 nan 0.000 0.495 201 R N 0.391 120.939 120.500 0.079 0.000 2.073 201 R HA 0.079 4.419 4.340 0.001 0.000 0.234 201 R C 0.592 176.945 176.300 0.088 0.000 1.134 201 R CA 0.619 56.804 56.100 0.142 0.000 0.952 201 R CB -0.895 29.608 30.300 0.339 0.000 0.850 201 R HN 0.459 nan 8.270 nan 0.000 0.433 202 F N 2.169 121.925 119.950 -0.324 0.000 2.537 202 F HA -0.093 4.435 4.527 0.001 0.000 0.402 202 F C 0.209 175.969 175.800 -0.067 0.000 1.005 202 F CA 0.041 57.785 58.000 -0.426 0.000 1.203 202 F CB 0.343 39.055 39.000 -0.480 0.000 0.955 202 F HN -0.076 nan 8.300 nan 0.000 0.547 203 L N 10.235 131.163 121.223 -0.492 0.000 2.556 203 L HA 0.439 4.780 4.340 0.001 0.000 0.243 203 L C -2.015 174.558 176.870 -0.495 0.000 1.331 203 L CA -1.366 53.263 54.840 -0.351 0.000 0.927 203 L CB 0.786 42.811 42.059 -0.056 0.000 1.219 203 L HN 0.400 nan 8.230 nan 0.000 0.490 204 P HA 0.089 nan 4.420 nan 0.000 0.245 204 P C 0.044 177.133 177.300 -0.353 0.000 1.206 204 P CA 0.345 63.091 63.100 -0.590 0.000 0.781 204 P CB 0.469 31.897 31.700 -0.452 0.000 0.994 205 R N -0.539 119.797 120.500 -0.273 0.000 2.680 205 R HA 0.491 4.831 4.340 0.001 0.000 0.269 205 R C -2.881 173.322 176.300 -0.161 0.000 1.026 205 R CA -2.044 53.928 56.100 -0.213 0.000 0.889 205 R CB 1.619 31.813 30.300 -0.177 0.000 1.241 205 R HN -0.182 nan 8.270 nan 0.000 0.463 206 P HA 0.031 nan 4.420 nan 0.000 0.271 206 P C 0.458 177.626 177.300 -0.220 0.000 1.218 206 P CA -0.371 62.614 63.100 -0.192 0.000 0.780 206 P CB 0.753 32.363 31.700 -0.150 0.000 0.901 207 V N 0.835 120.558 119.914 -0.319 0.000 2.307 207 V HA -0.140 3.980 4.120 0.001 0.000 0.245 207 V C 0.872 176.680 176.094 -0.476 0.000 1.045 207 V CA 1.782 63.796 62.300 -0.476 0.000 1.024 207 V CB -0.880 30.569 31.823 -0.623 0.000 0.651 207 V HN 0.391 nan 8.190 nan 0.000 0.449 208 F N -0.474 119.447 119.950 -0.049 0.000 2.631 208 F HA 0.538 5.066 4.527 0.001 0.000 0.350 208 F C 0.909 176.657 175.800 -0.087 0.000 1.080 208 F CA -0.874 57.124 58.000 -0.004 0.000 1.026 208 F CB 0.604 39.560 39.000 -0.074 0.000 1.347 208 F HN -0.084 nan 8.300 nan 0.000 0.501 209 T N -1.867 112.786 114.554 0.166 0.000 2.766 209 T HA 0.184 4.535 4.350 0.001 0.000 0.295 209 T C 0.823 175.409 174.700 -0.191 0.000 1.024 209 T CA -0.596 61.440 62.100 -0.107 0.000 1.018 209 T CB 0.584 69.308 68.868 -0.241 0.000 1.002 209 T HN 0.583 nan 8.240 nan 0.000 0.532 210 K N 0.584 120.846 120.400 -0.229 0.000 2.362 210 K HA -0.077 4.244 4.320 0.001 0.000 0.202 210 K C 2.064 178.460 176.600 -0.340 0.000 1.045 210 K CA 1.367 57.547 56.287 -0.178 0.000 0.936 210 K CB -0.374 32.121 32.500 -0.008 0.000 0.747 210 K HN 0.645 nan 8.250 nan 0.000 0.467 211 M N 0.686 119.938 119.600 -0.580 0.000 2.557 211 M HA 0.011 4.491 4.480 0.001 0.000 0.259 211 M C 0.870 176.859 176.300 -0.519 0.000 1.086 211 M CA 0.108 54.978 55.300 -0.718 0.000 1.096 211 M CB -0.137 32.111 32.600 -0.588 0.000 1.424 211 M HN 0.010 nan 8.290 nan 0.000 0.488 212 A N 0.537 122.941 122.820 -0.693 0.000 2.445 212 A HA 0.242 4.562 4.320 0.001 0.000 0.242 212 A C 1.281 178.568 177.584 -0.495 0.000 1.075 212 A CA -0.384 51.086 52.037 -0.945 0.000 0.777 212 A CB 0.442 18.907 19.000 -0.892 0.000 1.013 212 A HN 0.109 nan 8.150 nan 0.000 0.493 213 V N 0.523 120.163 119.914 -0.457 0.000 2.446 213 V HA -0.054 4.066 4.120 0.001 0.000 0.244 213 V C 0.733 176.605 176.094 -0.370 0.000 1.039 213 V CA 1.259 63.365 62.300 -0.324 0.000 1.045 213 V CB -0.659 31.016 31.823 -0.246 0.000 0.681 213 V HN 0.830 nan 8.190 nan 0.000 0.459 214 W N -0.106 120.789 121.300 -0.674 0.000 2.478 214 W HA 0.574 5.234 4.660 0.001 0.000 0.318 214 W C 0.825 177.267 176.519 -0.129 0.000 1.062 214 W CA 0.136 57.197 57.345 -0.474 0.000 1.210 214 W CB 1.312 30.395 29.460 -0.628 0.000 1.325 214 W HN 0.309 nan 8.180 nan 0.000 0.496 215 G N 4.490 112.778 108.800 -0.853 0.000 2.182 215 G HA2 -0.376 3.585 3.960 0.001 0.000 0.248 215 G HA3 -0.376 3.585 3.960 0.001 0.000 0.248 215 G C 0.751 175.468 174.900 -0.305 0.000 1.042 215 G CA 0.377 45.009 45.100 -0.780 0.000 0.775 215 G HN 0.770 nan 8.290 nan 0.000 0.501 216 N N 0.050 118.571 118.700 -0.298 0.000 2.354 216 N HA -0.018 4.723 4.740 0.001 0.000 0.179 216 N C 0.977 176.375 175.510 -0.187 0.000 1.021 216 N CA 1.280 54.201 53.050 -0.214 0.000 0.887 216 N CB 0.069 38.429 38.487 -0.212 0.000 0.974 216 N HN 0.763 nan 8.380 nan 0.000 0.437 217 K N 0.000 120.265 120.400 -0.226 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 217 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543