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 1yj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWDIR GLAHAIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGAHKIT QSNAILCYIA RKHNLCGETE EEKIRVDILE DATA SEQUENCE NQTMDNHMQL GMICYNPEFE KLKPKYLEEL PEKLKLYSEF LGKRPWFAGN DATA SEQUENCE KITFVDFLVY DVLDLHRIFE PKCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFSK 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 0.000 177.364 177.300 0.107 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 M N 0.679 120.364 119.600 0.142 0.000 2.250 2 M HA 0.303 4.792 4.480 0.015 0.000 0.325 2 M C 0.283 176.689 176.300 0.177 0.000 1.084 2 M CA 0.149 55.547 55.300 0.165 0.000 1.161 2 M CB 0.225 32.934 32.600 0.182 0.000 1.481 2 M HN 0.395 nan 8.290 nan 0.000 0.449 3 I N 4.014 124.679 120.570 0.158 0.000 2.534 3 I HA 0.373 4.552 4.170 0.015 0.000 0.288 3 I C -2.046 174.126 176.117 0.092 0.000 1.077 3 I CA -1.005 60.385 61.300 0.151 0.000 1.051 3 I CB 1.536 39.629 38.000 0.155 0.000 1.234 3 I HN 0.569 nan 8.210 nan 0.000 0.425 4 L N 8.332 129.569 121.223 0.023 0.000 2.277 4 L HA 0.739 5.089 4.340 0.015 0.000 0.284 4 L C -0.005 176.673 176.870 -0.319 0.000 1.028 4 L CA 0.059 54.809 54.840 -0.150 0.000 0.835 4 L CB 1.040 43.023 42.059 -0.126 0.000 1.215 4 L HN 0.663 nan 8.230 nan 0.000 0.425 5 G N 3.500 111.756 108.800 -0.907 0.000 2.372 5 G HA2 0.460 4.430 3.960 0.015 0.000 0.283 5 G HA3 0.460 4.430 3.960 0.015 0.000 0.283 5 G C -1.654 172.924 174.900 -0.538 0.000 1.177 5 G CA -0.025 44.445 45.100 -1.050 0.000 0.842 5 G HN 0.623 nan 8.290 nan 0.000 0.503 6 Y N 0.122 120.211 120.300 -0.351 0.000 2.814 6 Y HA 0.380 4.940 4.550 0.016 0.000 0.348 6 Y C -1.138 174.673 175.900 -0.148 0.000 1.245 6 Y CA -1.977 55.930 58.100 -0.322 0.000 1.086 6 Y CB 0.548 38.899 38.460 -0.182 0.000 1.373 6 Y HN 0.676 nan 8.280 nan 0.000 0.451 7 W N 2.231 123.049 121.300 -0.803 0.000 2.079 7 W HA 0.186 4.855 4.660 0.015 0.000 0.354 7 W C 0.668 177.075 176.519 -0.188 0.000 1.302 7 W CA 0.069 57.139 57.345 -0.459 0.000 1.281 7 W CB 0.382 29.468 29.460 -0.624 0.000 1.165 7 W HN 0.448 nan 8.180 nan 0.000 0.603 8 D N 2.855 123.391 120.400 0.225 0.000 2.982 8 D HA 0.113 4.762 4.640 0.015 0.000 0.238 8 D C -0.504 175.870 176.300 0.123 0.000 1.168 8 D CA 0.211 54.300 54.000 0.148 0.000 0.947 8 D CB -0.939 39.935 40.800 0.123 0.000 1.147 8 D HN 0.321 nan 8.370 nan 0.000 0.450 9 I N -3.896 116.772 120.570 0.164 0.000 3.352 9 I HA 0.459 4.638 4.170 0.015 0.000 0.316 9 I C 1.037 177.306 176.117 0.253 0.000 1.214 9 I CA -1.259 60.124 61.300 0.139 0.000 0.934 9 I CB 1.892 39.948 38.000 0.093 0.000 1.310 9 I HN -0.286 nan 8.210 nan 0.000 0.475 10 R N 1.448 122.028 120.500 0.134 0.000 2.089 10 R HA 0.202 4.551 4.340 0.015 0.000 0.222 10 R C 1.368 177.834 176.300 0.276 0.000 1.151 10 R CA 2.003 58.172 56.100 0.115 0.000 0.908 10 R CB -1.026 29.175 30.300 -0.166 0.000 0.813 10 R HN 1.142 nan 8.270 nan 0.000 0.440 11 G N 0.309 109.237 108.800 0.214 0.000 2.634 11 G HA2 -0.372 3.597 3.960 0.015 0.000 0.309 11 G HA3 -0.372 3.597 3.960 0.015 0.000 0.309 11 G C 0.686 175.735 174.900 0.249 0.000 1.265 11 G CA 0.629 45.960 45.100 0.384 0.000 0.998 11 G HN 0.391 nan 8.290 nan 0.000 0.551 12 L N 1.187 122.484 121.223 0.123 0.000 2.446 12 L HA 0.312 4.661 4.340 0.015 0.000 0.219 12 L C 3.153 179.838 176.870 -0.309 0.000 1.116 12 L CA 1.116 55.870 54.840 -0.144 0.000 0.844 12 L CB -0.331 41.650 42.059 -0.130 0.000 0.970 12 L HN 0.671 nan 8.230 nan 0.000 0.457 13 A N -1.078 121.384 122.820 -0.597 0.000 2.167 13 A HA -0.179 4.150 4.320 0.015 0.000 0.214 13 A C 1.861 179.393 177.584 -0.087 0.000 1.151 13 A CA 0.708 52.451 52.037 -0.490 0.000 0.735 13 A CB -0.526 18.058 19.000 -0.693 0.000 0.802 13 A HN 0.368 nan 8.150 nan 0.000 0.467 14 H N 0.726 119.768 119.070 -0.047 0.000 2.254 14 H HA -0.107 4.459 4.556 0.015 0.000 0.294 14 H C 2.352 177.768 175.328 0.146 0.000 1.071 14 H CA 2.312 58.423 56.048 0.104 0.000 1.228 14 H CB -0.438 29.409 29.762 0.142 0.000 1.358 14 H HN 0.375 nan 8.280 nan 0.000 0.495 15 A N 0.517 123.433 122.820 0.160 0.000 1.948 15 A HA -0.183 4.146 4.320 0.015 0.000 0.220 15 A C 2.693 180.309 177.584 0.055 0.000 1.177 15 A CA 1.919 54.062 52.037 0.177 0.000 0.636 15 A CB -0.984 18.136 19.000 0.200 0.000 0.815 15 A HN 0.528 nan 8.150 nan 0.000 0.449 16 I N -1.163 119.371 120.570 -0.060 0.000 2.142 16 I HA -0.290 3.889 4.170 0.015 0.000 0.240 16 I C 2.799 178.781 176.117 -0.226 0.000 1.078 16 I CA 1.624 62.821 61.300 -0.172 0.000 1.343 16 I CB -0.464 37.411 38.000 -0.209 0.000 1.046 16 I HN 0.306 nan 8.210 nan 0.000 0.405 17 R N 0.781 121.169 120.500 -0.186 0.000 2.094 17 R HA -0.183 4.166 4.340 0.015 0.000 0.239 17 R C 2.359 178.496 176.300 -0.270 0.000 1.137 17 R CA 1.493 57.455 56.100 -0.231 0.000 0.943 17 R CB -0.620 29.674 30.300 -0.010 0.000 0.850 17 R HN 0.333 nan 8.270 nan 0.000 0.433 18 L N 0.421 121.587 121.223 -0.094 0.000 2.043 18 L HA -0.238 4.111 4.340 0.015 0.000 0.212 18 L C 2.500 179.470 176.870 0.167 0.000 1.075 18 L CA 0.928 55.820 54.840 0.087 0.000 0.752 18 L CB -0.533 41.778 42.059 0.419 0.000 0.891 18 L HN 0.214 nan 8.230 nan 0.000 0.432 19 L N -0.190 120.989 121.223 -0.074 0.000 2.017 19 L HA -0.190 4.159 4.340 0.015 0.000 0.208 19 L C 2.365 179.053 176.870 -0.303 0.000 1.073 19 L CA 1.626 56.163 54.840 -0.506 0.000 0.745 19 L CB -0.441 41.190 42.059 -0.714 0.000 0.894 19 L HN 0.082 nan 8.230 nan 0.000 0.432 20 L N -0.650 120.374 121.223 -0.332 0.000 2.079 20 L HA -0.214 4.135 4.340 0.015 0.000 0.210 20 L C 2.659 179.418 176.870 -0.185 0.000 1.081 20 L CA 1.245 55.877 54.840 -0.348 0.000 0.752 20 L CB -0.587 41.046 42.059 -0.710 0.000 0.896 20 L HN 0.359 nan 8.230 nan 0.000 0.433 21 E N -0.792 119.297 120.200 -0.185 0.000 2.046 21 E HA -0.242 4.117 4.350 0.015 0.000 0.190 21 E C 1.982 178.546 176.600 -0.060 0.000 0.982 21 E CA 1.229 57.552 56.400 -0.128 0.000 0.800 21 E CB -0.335 29.131 29.700 -0.390 0.000 0.756 21 E HN 0.492 nan 8.360 nan 0.000 0.449 22 Y N 2.142 122.365 120.300 -0.128 0.000 2.224 22 Y HA -0.195 4.363 4.550 0.014 0.000 0.289 22 Y C 2.312 178.118 175.900 -0.156 0.000 1.146 22 Y CA 2.152 60.197 58.100 -0.092 0.000 1.182 22 Y CB -0.228 38.277 38.460 0.074 0.000 0.983 22 Y HN 0.043 nan 8.280 nan 0.000 0.524 23 T N -3.252 111.175 114.554 -0.212 0.000 3.148 23 T HA 0.027 4.386 4.350 0.015 0.000 0.253 23 T C 0.733 175.263 174.700 -0.284 0.000 1.134 23 T CA 0.632 62.448 62.100 -0.473 0.000 1.051 23 T CB -0.376 67.948 68.868 -0.906 0.000 0.959 23 T HN 0.389 nan 8.240 nan 0.000 0.525 24 D N 0.874 121.174 120.400 -0.168 0.000 2.811 24 D HA -0.145 4.504 4.640 0.015 0.000 0.231 24 D C -0.467 175.837 176.300 0.007 0.000 1.157 24 D CA 0.410 54.370 54.000 -0.066 0.000 0.716 24 D CB -1.617 39.137 40.800 -0.076 0.000 1.077 24 D HN 0.526 nan 8.370 nan 0.000 0.428 25 S N -0.479 115.233 115.700 0.020 0.000 2.579 25 S HA 0.244 4.723 4.470 0.015 0.000 0.275 25 S C 0.301 175.014 174.600 0.189 0.000 1.345 25 S CA -0.129 58.131 58.200 0.100 0.000 1.031 25 S CB 1.630 64.863 63.200 0.054 0.000 0.892 25 S HN 0.293 nan 8.310 nan 0.000 0.529 26 S N 2.235 118.028 115.700 0.155 0.000 2.452 26 S HA 0.606 5.085 4.470 0.015 0.000 0.284 26 S C -1.013 173.710 174.600 0.204 0.000 1.171 26 S CA -0.622 57.647 58.200 0.115 0.000 1.064 26 S CB -0.378 62.861 63.200 0.064 0.000 0.967 26 S HN 0.609 nan 8.310 nan 0.000 0.484 27 Y N 1.462 121.770 120.300 0.012 0.000 2.624 27 Y HA 0.705 5.265 4.550 0.016 0.000 0.334 27 Y C -0.885 175.026 175.900 0.019 0.000 1.155 27 Y CA -1.129 56.981 58.100 0.017 0.000 1.046 27 Y CB 0.520 38.983 38.460 0.005 0.000 1.316 27 Y HN 0.492 nan 8.280 nan 0.000 0.457 28 E N 0.826 121.099 120.200 0.121 0.000 2.390 28 E HA 0.569 4.928 4.350 0.015 0.000 0.249 28 E C -1.387 175.326 176.600 0.189 0.000 0.981 28 E CA -1.315 55.109 56.400 0.042 0.000 0.860 28 E CB 2.076 31.801 29.700 0.042 0.000 1.278 28 E HN 0.656 nan 8.360 nan 0.000 0.416 29 E N 0.700 120.960 120.200 0.100 0.000 2.290 29 E HA 0.207 4.566 4.350 0.015 0.000 0.274 29 E C -1.162 175.434 176.600 -0.006 0.000 0.889 29 E CA -0.696 55.756 56.400 0.087 0.000 0.760 29 E CB 1.874 31.656 29.700 0.137 0.000 1.206 29 E HN -0.016 nan 8.360 nan 0.000 0.419 30 K N 3.451 123.805 120.400 -0.077 0.000 2.432 30 K HA 0.238 4.567 4.320 0.015 0.000 0.226 30 K C -0.947 175.440 176.600 -0.354 0.000 1.057 30 K CA -0.362 55.799 56.287 -0.210 0.000 1.034 30 K CB 0.202 32.611 32.500 -0.151 0.000 1.561 30 K HN 0.397 nan 8.250 nan 0.000 0.492 31 K N 2.430 122.694 120.400 -0.227 0.000 2.322 31 K HA 0.122 4.451 4.320 0.015 0.000 0.283 31 K C -0.533 175.921 176.600 -0.243 0.000 1.042 31 K CA -0.095 56.111 56.287 -0.135 0.000 0.958 31 K CB 0.538 33.033 32.500 -0.008 0.000 0.984 31 K HN 0.226 nan 8.250 nan 0.000 0.473 32 Y N 0.917 121.204 120.300 -0.023 0.000 2.331 32 Y HA 0.155 4.714 4.550 0.015 0.000 0.338 32 Y C 0.468 176.533 175.900 0.274 0.000 0.992 32 Y CA -0.655 57.471 58.100 0.044 0.000 1.121 32 Y CB 1.785 40.094 38.460 -0.253 0.000 1.184 32 Y HN 0.458 nan 8.280 nan 0.000 0.469 33 T N 5.407 120.189 114.554 0.379 0.000 2.817 33 T HA 0.300 4.659 4.350 0.015 0.000 0.293 33 T C -0.201 174.719 174.700 0.366 0.000 0.964 33 T CA -0.521 61.766 62.100 0.312 0.000 1.085 33 T CB 0.403 69.380 68.868 0.181 0.000 0.921 33 T HN 0.551 nan 8.240 nan 0.000 0.502 34 M N 2.938 122.681 119.600 0.239 0.000 2.264 34 M HA 0.546 5.035 4.480 0.015 0.000 0.352 34 M C 0.646 177.010 176.300 0.107 0.000 1.173 34 M CA -0.538 54.828 55.300 0.110 0.000 1.075 34 M CB 0.677 33.137 32.600 -0.234 0.000 1.621 34 M HN 0.737 nan 8.290 nan 0.000 0.457 35 G N 2.970 111.845 108.800 0.125 0.000 2.594 35 G HA2 0.126 4.095 3.960 0.015 0.000 0.243 35 G HA3 0.126 4.095 3.960 0.015 0.000 0.243 35 G C -0.508 174.438 174.900 0.076 0.000 1.229 35 G CA -0.578 44.577 45.100 0.091 0.000 0.843 35 G HN 0.759 nan 8.290 nan 0.000 0.578 36 D N -0.053 120.351 120.400 0.007 0.000 2.360 36 D HA 0.380 5.029 4.640 0.015 0.000 0.242 36 D C 1.003 177.131 176.300 -0.287 0.000 1.184 36 D CA 0.307 54.270 54.000 -0.063 0.000 0.930 36 D CB 1.139 41.905 40.800 -0.057 0.000 1.161 36 D HN 0.520 nan 8.370 nan 0.000 0.447 37 A N 1.673 124.185 122.820 -0.512 0.000 2.429 37 A HA 0.201 4.530 4.320 0.015 0.000 0.242 37 A C -1.108 176.237 177.584 -0.398 0.000 1.088 37 A CA -0.565 50.956 52.037 -0.861 0.000 0.784 37 A CB -0.197 18.398 19.000 -0.676 0.000 1.038 37 A HN 0.494 nan 8.150 nan 0.000 0.501 38 P HA 0.035 nan 4.420 nan 0.000 0.245 38 P C -0.099 176.981 177.300 -0.368 0.000 1.206 38 P CA 0.668 63.540 63.100 -0.380 0.000 0.781 38 P CB 0.255 31.858 31.700 -0.162 0.000 0.994 39 D N -0.453 119.783 120.400 -0.273 0.000 2.123 39 D HA -0.108 4.541 4.640 0.015 0.000 0.200 39 D C 0.065 176.372 176.300 0.012 0.000 0.976 39 D CA 0.847 54.787 54.000 -0.100 0.000 0.831 39 D CB -0.698 40.074 40.800 -0.047 0.000 0.974 39 D HN 0.016 nan 8.370 nan 0.000 0.469 40 Y N 0.115 120.413 120.300 -0.003 0.000 3.234 40 Y HA -0.243 4.316 4.550 0.016 0.000 0.207 40 Y C -0.103 175.800 175.900 0.004 0.000 1.316 40 Y CA -0.284 57.803 58.100 -0.021 0.000 1.309 40 Y CB -2.560 35.876 38.460 -0.040 0.000 1.408 40 Y HN -0.003 nan 8.280 nan 0.000 0.544 41 D N 0.845 121.328 120.400 0.138 0.000 2.520 41 D HA 0.094 4.743 4.640 0.015 0.000 0.243 41 D C 0.815 177.228 176.300 0.189 0.000 1.160 41 D CA 0.523 54.605 54.000 0.137 0.000 0.877 41 D CB 0.595 41.457 40.800 0.104 0.000 1.150 41 D HN 0.409 nan 8.370 nan 0.000 0.494 42 R N 2.066 122.702 120.500 0.226 0.000 2.613 42 R HA 0.096 4.445 4.340 0.015 0.000 0.361 42 R C 1.675 178.172 176.300 0.329 0.000 1.072 42 R CA 0.115 56.436 56.100 0.369 0.000 1.089 42 R CB 0.294 30.850 30.300 0.427 0.000 1.343 42 R HN 0.460 nan 8.270 nan 0.000 0.571 43 S N 0.293 116.127 115.700 0.223 0.000 2.402 43 S HA -0.251 4.228 4.470 0.015 0.000 0.229 43 S C 1.944 176.652 174.600 0.181 0.000 1.021 43 S CA 0.796 59.092 58.200 0.159 0.000 0.974 43 S CB -0.016 63.255 63.200 0.118 0.000 0.800 43 S HN 0.363 nan 8.310 nan 0.000 0.484 44 Q N -0.107 119.849 119.800 0.260 0.000 2.152 44 Q HA -0.162 4.187 4.340 0.015 0.000 0.206 44 Q C 1.853 178.080 176.000 0.379 0.000 0.985 44 Q CA 1.783 57.775 55.803 0.315 0.000 0.863 44 Q CB -0.210 28.753 28.738 0.375 0.000 0.904 44 Q HN 0.924 nan 8.270 nan 0.000 0.422 45 W N -0.083 121.235 121.300 0.029 0.000 2.526 45 W HA -0.037 4.631 4.660 0.014 0.000 0.294 45 W C 1.204 177.599 176.519 -0.206 0.000 1.181 45 W CA 0.215 57.335 57.345 -0.375 0.000 1.373 45 W CB -0.061 28.966 29.460 -0.722 0.000 1.112 45 W HN 0.077 nan 8.180 nan 0.000 0.545 46 L N 1.767 122.822 121.223 -0.281 0.000 2.191 46 L HA -0.217 4.132 4.340 0.015 0.000 0.212 46 L C 1.006 177.736 176.870 -0.234 0.000 1.103 46 L CA 1.159 55.762 54.840 -0.395 0.000 0.769 46 L CB -1.007 40.988 42.059 -0.107 0.000 0.908 46 L HN -0.030 nan 8.230 nan 0.000 0.438 47 N N -0.138 118.503 118.700 -0.099 0.000 2.362 47 N HA -0.048 4.701 4.740 0.015 0.000 0.211 47 N C 0.907 176.389 175.510 -0.047 0.000 1.170 47 N CA 0.392 53.423 53.050 -0.031 0.000 0.828 47 N CB 0.288 38.796 38.487 0.035 0.000 1.034 47 N HN 0.411 nan 8.380 nan 0.000 0.475 48 E N -1.189 118.907 120.200 -0.172 0.000 2.581 48 E HA 0.043 4.402 4.350 0.015 0.000 0.195 48 E C 1.215 177.567 176.600 -0.413 0.000 0.936 48 E CA 0.002 56.315 56.400 -0.145 0.000 1.387 48 E CB 0.278 30.018 29.700 0.066 0.000 1.424 48 E HN 0.023 nan 8.360 nan 0.000 0.742 49 K N 0.229 120.092 120.400 -0.895 0.000 2.044 49 K HA -0.130 4.199 4.320 0.015 0.000 0.210 49 K C 0.860 176.840 176.600 -1.033 0.000 1.049 49 K CA 1.823 57.179 56.287 -1.552 0.000 0.927 49 K CB -0.091 31.217 32.500 -1.987 0.000 0.713 49 K HN 0.079 nan 8.250 nan 0.000 0.443 50 F N -0.067 119.662 119.950 -0.369 0.000 2.693 50 F HA 0.181 4.717 4.527 0.015 0.000 0.303 50 F C 1.235 176.932 175.800 -0.171 0.000 1.097 50 F CA -0.083 57.779 58.000 -0.231 0.000 1.330 50 F CB 0.560 39.448 39.000 -0.187 0.000 1.067 50 F HN -0.126 nan 8.300 nan 0.000 0.565 51 K N 0.076 120.437 120.400 -0.065 0.000 2.353 51 K HA 0.238 4.567 4.320 0.015 0.000 0.195 51 K C 1.423 177.982 176.600 -0.068 0.000 1.031 51 K CA 0.277 56.538 56.287 -0.043 0.000 1.079 51 K CB 0.084 32.566 32.500 -0.029 0.000 0.857 51 K HN 0.264 nan 8.250 nan 0.000 0.535 52 L N -0.292 120.856 121.223 -0.125 0.000 2.552 52 L HA 0.128 4.477 4.340 0.015 0.000 0.227 52 L C 0.933 177.732 176.870 -0.118 0.000 1.146 52 L CA 0.496 55.252 54.840 -0.141 0.000 0.858 52 L CB -0.351 41.544 42.059 -0.272 0.000 0.969 52 L HN 0.416 nan 8.230 nan 0.000 0.451 53 G N 0.793 109.536 108.800 -0.094 0.000 2.160 53 G HA2 -0.278 3.691 3.960 0.015 0.000 0.251 53 G HA3 -0.278 3.691 3.960 0.015 0.000 0.251 53 G C 0.159 175.007 174.900 -0.086 0.000 1.008 53 G CA -0.141 44.913 45.100 -0.075 0.000 0.724 53 G HN 0.243 nan 8.290 nan 0.000 0.514 54 L N 0.179 121.338 121.223 -0.108 0.000 2.397 54 L HA 0.297 4.646 4.340 0.015 0.000 0.271 54 L C 1.472 178.285 176.870 -0.095 0.000 1.148 54 L CA -0.683 54.105 54.840 -0.087 0.000 0.825 54 L CB 0.494 42.500 42.059 -0.088 0.000 1.117 54 L HN 0.055 nan 8.230 nan 0.000 0.456 55 D N 1.909 122.249 120.400 -0.100 0.000 2.097 55 D HA -0.106 4.543 4.640 0.015 0.000 0.197 55 D C 0.124 176.127 176.300 -0.495 0.000 0.984 55 D CA 1.941 55.770 54.000 -0.285 0.000 0.826 55 D CB 0.149 40.803 40.800 -0.242 0.000 0.973 55 D HN 0.269 nan 8.370 nan 0.000 0.460 56 F N 0.663 120.627 119.950 0.023 0.000 2.449 56 F HA 0.315 4.851 4.527 0.014 0.000 0.344 56 F C -2.295 173.524 175.800 0.031 0.000 1.180 56 F CA -2.216 55.808 58.000 0.039 0.000 1.209 56 F CB 1.317 40.341 39.000 0.041 0.000 1.440 56 F HN -0.350 nan 8.300 nan 0.000 0.526 57 P HA -0.067 nan 4.420 nan 0.000 0.257 57 P C -0.207 177.197 177.300 0.174 0.000 1.153 57 P CA 0.851 63.947 63.100 -0.006 0.000 0.762 57 P CB 0.328 31.783 31.700 -0.409 0.000 0.743 58 N N 2.596 121.484 118.700 0.312 0.000 3.227 58 N HA 0.405 5.154 4.740 0.015 0.000 0.241 58 N C -2.014 173.552 175.510 0.092 0.000 1.480 58 N CA -0.541 52.675 53.050 0.278 0.000 0.886 58 N CB 0.895 39.490 38.487 0.180 0.000 1.406 58 N HN 0.052 nan 8.380 nan 0.000 0.514 59 L N 1.956 123.117 121.223 -0.104 0.000 2.362 59 L HA 0.602 4.951 4.340 0.015 0.000 0.275 59 L C -2.008 174.911 176.870 0.081 0.000 0.998 59 L CA -1.502 53.208 54.840 -0.216 0.000 0.820 59 L CB 2.339 43.957 42.059 -0.736 0.000 1.270 59 L HN 0.456 nan 8.230 nan 0.000 0.415 60 P HA 0.256 nan 4.420 nan 0.000 0.276 60 P C -1.769 175.524 177.300 -0.012 0.000 1.252 60 P CA -0.211 62.855 63.100 -0.058 0.000 0.802 60 P CB 1.053 32.580 31.700 -0.290 0.000 1.035 61 Y N -0.689 119.575 120.300 -0.061 0.000 2.581 61 Y HA 0.762 5.320 4.550 0.014 0.000 0.345 61 Y C -1.882 174.001 175.900 -0.029 0.000 1.036 61 Y CA -1.769 56.310 58.100 -0.034 0.000 1.042 61 Y CB 1.060 39.523 38.460 0.004 0.000 1.289 61 Y HN 0.253 nan 8.280 nan 0.000 0.471 62 L N 3.513 124.865 121.223 0.215 0.000 2.410 62 L HA 0.686 5.035 4.340 0.015 0.000 0.270 62 L C -1.693 175.268 176.870 0.151 0.000 0.983 62 L CA -0.869 54.041 54.840 0.115 0.000 0.822 62 L CB 1.791 43.844 42.059 -0.009 0.000 1.285 62 L HN 0.769 nan 8.230 nan 0.000 0.409 63 I N 4.071 124.751 120.570 0.183 0.000 2.390 63 I HA 0.319 4.498 4.170 0.015 0.000 0.283 63 I C -1.007 175.187 176.117 0.128 0.000 1.016 63 I CA -0.392 60.993 61.300 0.141 0.000 1.151 63 I CB 1.553 39.653 38.000 0.166 0.000 1.293 63 I HN 0.521 nan 8.210 nan 0.000 0.458 64 D N 5.787 126.264 120.400 0.129 0.000 2.458 64 D HA 0.456 5.105 4.640 0.015 0.000 0.258 64 D C 0.747 177.153 176.300 0.178 0.000 1.134 64 D CA 0.526 54.641 54.000 0.191 0.000 0.915 64 D CB 0.835 41.830 40.800 0.324 0.000 1.028 64 D HN 0.791 nan 8.370 nan 0.000 0.508 65 G N 3.180 112.047 108.800 0.111 0.000 2.675 65 G HA2 -0.355 3.614 3.960 0.015 0.000 0.312 65 G HA3 -0.355 3.614 3.960 0.015 0.000 0.312 65 G C 1.123 176.026 174.900 0.004 0.000 1.186 65 G CA 0.673 45.810 45.100 0.062 0.000 0.965 65 G HN 0.963 nan 8.290 nan 0.000 0.548 66 A N -0.088 122.686 122.820 -0.078 0.000 2.238 66 A HA 0.389 4.718 4.320 0.015 0.000 0.210 66 A C 0.863 178.290 177.584 -0.261 0.000 1.179 66 A CA 0.779 52.705 52.037 -0.184 0.000 0.827 66 A CB -0.142 18.704 19.000 -0.256 0.000 0.856 66 A HN 0.668 nan 8.150 nan 0.000 0.488 67 H N 0.975 120.040 119.070 -0.007 0.000 2.761 67 H HA 0.362 4.928 4.556 0.016 0.000 0.284 67 H C -0.860 174.402 175.328 -0.109 0.000 1.105 67 H CA -0.091 55.912 56.048 -0.076 0.000 1.352 67 H CB 0.774 30.462 29.762 -0.124 0.000 1.423 67 H HN 0.041 nan 8.280 nan 0.000 0.464 68 K N 4.186 124.589 120.400 0.004 0.000 2.316 68 K HA 0.433 4.762 4.320 0.015 0.000 0.267 68 K C -0.132 176.452 176.600 -0.026 0.000 1.025 68 K CA -0.138 56.142 56.287 -0.012 0.000 0.896 68 K CB 1.150 33.631 32.500 -0.031 0.000 1.124 68 K HN 0.461 nan 8.250 nan 0.000 0.451 69 I N 1.652 122.199 120.570 -0.038 0.000 2.646 69 I HA 0.497 4.676 4.170 0.015 0.000 0.299 69 I C 0.160 176.301 176.117 0.041 0.000 1.036 69 I CA -0.817 60.453 61.300 -0.049 0.000 1.074 69 I CB 2.366 40.245 38.000 -0.202 0.000 1.258 69 I HN 0.630 nan 8.210 nan 0.000 0.430 70 T N 0.590 115.177 114.554 0.055 0.000 2.864 70 T HA 0.558 4.917 4.350 0.015 0.000 0.289 70 T C -1.138 173.585 174.700 0.039 0.000 1.082 70 T CA -0.727 61.425 62.100 0.087 0.000 1.009 70 T CB 1.984 70.938 68.868 0.142 0.000 1.234 70 T HN 0.524 nan 8.240 nan 0.000 0.526 71 Q N 0.551 120.369 119.800 0.030 0.000 2.476 71 Q HA -0.137 4.212 4.340 0.015 0.000 0.256 71 Q C 1.249 177.230 176.000 -0.031 0.000 1.269 71 Q CA 0.693 56.495 55.803 -0.001 0.000 0.627 71 Q CB -1.573 27.158 28.738 -0.012 0.000 0.751 71 Q HN 1.276 nan 8.270 nan 0.000 0.317 72 S N 1.764 117.438 115.700 -0.045 0.000 2.380 72 S HA -0.278 4.201 4.470 0.015 0.000 0.229 72 S C 1.244 175.804 174.600 -0.067 0.000 1.050 72 S CA 1.813 59.967 58.200 -0.077 0.000 1.100 72 S CB -0.109 63.035 63.200 -0.094 0.000 0.984 72 S HN 0.649 nan 8.310 nan 0.000 0.434 73 N N 2.641 121.323 118.700 -0.031 0.000 2.272 73 N HA 0.075 4.824 4.740 0.015 0.000 0.185 73 N C 1.842 177.298 175.510 -0.091 0.000 1.014 73 N CA 1.365 54.409 53.050 -0.009 0.000 0.870 73 N CB -0.946 37.576 38.487 0.059 0.000 0.975 73 N HN 0.687 nan 8.380 nan 0.000 0.433 74 A N 0.781 123.559 122.820 -0.071 0.000 1.897 74 A HA 0.021 4.350 4.320 0.015 0.000 0.215 74 A C 2.269 179.798 177.584 -0.093 0.000 1.181 74 A CA 0.650 52.642 52.037 -0.074 0.000 0.620 74 A CB -0.505 18.470 19.000 -0.042 0.000 0.821 74 A HN 0.187 nan 8.150 nan 0.000 0.443 75 I N -0.184 120.330 120.570 -0.093 0.000 2.226 75 I HA -0.273 3.906 4.170 0.015 0.000 0.245 75 I C 2.392 178.439 176.117 -0.116 0.000 1.100 75 I CA 1.117 62.367 61.300 -0.082 0.000 1.374 75 I CB -0.376 37.566 38.000 -0.097 0.000 1.057 75 I HN 0.293 nan 8.210 nan 0.000 0.413 76 L N -0.198 120.890 121.223 -0.225 0.000 2.017 76 L HA -0.268 4.081 4.340 0.015 0.000 0.208 76 L C 2.765 179.260 176.870 -0.625 0.000 1.073 76 L CA 1.379 55.984 54.840 -0.391 0.000 0.745 76 L CB -0.657 41.175 42.059 -0.379 0.000 0.894 76 L HN 0.392 nan 8.230 nan 0.000 0.432 77 C N -1.367 117.511 119.300 -0.704 0.000 2.425 77 C HA -0.225 4.244 4.460 0.015 0.000 0.277 77 C C 2.727 177.556 174.990 -0.270 0.000 1.280 77 C CA 0.445 59.091 59.018 -0.620 0.000 1.744 77 C CB -0.827 26.693 27.740 -0.367 0.000 1.989 77 C HN 0.521 nan 8.230 nan 0.000 0.491 78 Y N 1.683 121.819 120.300 -0.273 0.000 2.097 78 Y HA -0.184 4.374 4.550 0.013 0.000 0.282 78 Y C 2.169 177.975 175.900 -0.157 0.000 1.152 78 Y CA 1.712 59.699 58.100 -0.188 0.000 1.136 78 Y CB -0.489 37.875 38.460 -0.160 0.000 0.975 78 Y HN 0.294 nan 8.280 nan 0.000 0.498 79 I N -0.035 120.440 120.570 -0.158 0.000 2.202 79 I HA -0.303 3.876 4.170 0.015 0.000 0.242 79 I C 2.690 178.729 176.117 -0.130 0.000 1.091 79 I CA 1.195 62.388 61.300 -0.179 0.000 1.368 79 I CB -0.883 37.021 38.000 -0.160 0.000 1.058 79 I HN 0.312 nan 8.210 nan 0.000 0.410 80 A N 0.889 123.592 122.820 -0.195 0.000 1.908 80 A HA -0.224 4.105 4.320 0.015 0.000 0.218 80 A C 2.421 179.982 177.584 -0.039 0.000 1.181 80 A CA 1.566 53.540 52.037 -0.105 0.000 0.627 80 A CB -0.641 18.273 19.000 -0.143 0.000 0.818 80 A HN 0.305 nan 8.150 nan 0.000 0.445 81 R N -0.288 120.141 120.500 -0.118 0.000 2.105 81 R HA -0.132 4.217 4.340 0.015 0.000 0.239 81 R C 1.916 178.136 176.300 -0.133 0.000 1.135 81 R CA 1.663 57.697 56.100 -0.109 0.000 0.967 81 R CB -0.267 29.946 30.300 -0.144 0.000 0.861 81 R HN 0.526 nan 8.270 nan 0.000 0.442 82 K N -0.624 119.664 120.400 -0.188 0.000 2.442 82 K HA -0.110 4.219 4.320 0.015 0.000 0.198 82 K C 0.358 176.690 176.600 -0.447 0.000 1.042 82 K CA 0.996 57.099 56.287 -0.306 0.000 0.958 82 K CB 0.079 32.364 32.500 -0.358 0.000 0.766 82 K HN 0.381 nan 8.250 nan 0.000 0.474 83 H N -0.996 118.013 119.070 -0.101 0.000 2.750 83 H HA 0.205 4.770 4.556 0.014 0.000 0.252 83 H C -0.914 174.403 175.328 -0.019 0.000 1.176 83 H CA -0.661 55.354 56.048 -0.055 0.000 0.987 83 H CB 0.232 29.968 29.762 -0.043 0.000 1.810 83 H HN 0.078 nan 8.280 nan 0.000 0.630 84 N N 1.168 119.899 118.700 0.052 0.000 2.705 84 N HA -0.174 4.575 4.740 0.015 0.000 0.255 84 N C -0.496 175.065 175.510 0.085 0.000 1.008 84 N CA 0.377 53.457 53.050 0.051 0.000 0.742 84 N CB -0.791 37.717 38.487 0.035 0.000 0.906 84 N HN 0.468 nan 8.380 nan 0.000 0.541 85 L N -1.972 119.313 121.223 0.103 0.000 3.168 85 L HA 0.263 4.612 4.340 0.015 0.000 0.277 85 L C 0.822 177.822 176.870 0.216 0.000 1.245 85 L CA -0.239 54.679 54.840 0.131 0.000 1.035 85 L CB 0.641 42.769 42.059 0.116 0.000 1.399 85 L HN 0.406 nan 8.230 nan 0.000 0.580 86 C N 0.692 120.104 119.300 0.186 0.000 2.906 86 C HA 0.590 5.059 4.460 0.015 0.000 0.274 86 C C 1.283 176.381 174.990 0.180 0.000 1.257 86 C CA 0.470 59.647 59.018 0.264 0.000 1.695 86 C CB -0.919 26.920 27.740 0.164 0.000 1.958 86 C HN 0.760 nan 8.230 nan 0.000 0.619 87 G N 0.644 109.516 108.800 0.120 0.000 2.629 87 G HA2 -0.063 3.906 3.960 0.015 0.000 0.686 87 G HA3 -0.063 3.906 3.960 0.015 0.000 0.686 87 G C -0.343 174.599 174.900 0.070 0.000 1.232 87 G CA 0.001 45.154 45.100 0.088 0.000 0.803 87 G HN 0.335 nan 8.290 nan 0.000 0.638 88 E N -1.060 119.175 120.200 0.058 0.000 2.905 88 E HA 0.223 4.582 4.350 0.015 0.000 0.197 88 E C 1.779 178.404 176.600 0.042 0.000 1.016 88 E CA 0.543 56.971 56.400 0.047 0.000 1.307 88 E CB 0.288 30.014 29.700 0.043 0.000 1.255 88 E HN 0.995 nan 8.360 nan 0.000 0.527 89 T N -0.271 114.308 114.554 0.041 0.000 2.748 89 T HA 0.034 4.393 4.350 0.015 0.000 0.304 89 T C 1.115 175.838 174.700 0.039 0.000 1.041 89 T CA -0.061 62.061 62.100 0.036 0.000 1.033 89 T CB 1.155 70.043 68.868 0.034 0.000 0.995 89 T HN -0.024 nan 8.240 nan 0.000 0.536 90 E N 0.144 120.364 120.200 0.034 0.000 2.047 90 E HA -0.147 4.212 4.350 0.015 0.000 0.191 90 E C 2.093 178.718 176.600 0.042 0.000 0.987 90 E CA 1.367 57.789 56.400 0.036 0.000 0.799 90 E CB -0.414 29.304 29.700 0.030 0.000 0.752 90 E HN 0.687 nan 8.360 nan 0.000 0.449 91 E N 0.525 120.748 120.200 0.039 0.000 2.153 91 E HA -0.189 4.170 4.350 0.015 0.000 0.194 91 E C 1.980 178.611 176.600 0.052 0.000 0.988 91 E CA 0.978 57.405 56.400 0.044 0.000 0.811 91 E CB -0.060 29.660 29.700 0.034 0.000 0.746 91 E HN 0.481 nan 8.360 nan 0.000 0.466 92 E N 0.431 120.660 120.200 0.048 0.000 2.051 92 E HA -0.166 4.193 4.350 0.015 0.000 0.192 92 E C 2.072 178.711 176.600 0.064 0.000 0.991 92 E CA 0.984 57.417 56.400 0.055 0.000 0.799 92 E CB 0.003 29.737 29.700 0.055 0.000 0.748 92 E HN 0.163 nan 8.360 nan 0.000 0.449 93 K N 0.404 120.842 120.400 0.063 0.000 2.147 93 K HA -0.114 4.215 4.320 0.015 0.000 0.205 93 K C 2.151 178.794 176.600 0.071 0.000 1.049 93 K CA 0.928 57.257 56.287 0.070 0.000 0.936 93 K CB -0.089 32.450 32.500 0.064 0.000 0.722 93 K HN 0.156 nan 8.250 nan 0.000 0.446 94 I N 0.861 121.473 120.570 0.070 0.000 2.163 94 I HA -0.274 3.905 4.170 0.015 0.000 0.240 94 I C 2.368 178.548 176.117 0.104 0.000 1.081 94 I CA 1.310 62.655 61.300 0.075 0.000 1.353 94 I CB -0.261 37.783 38.000 0.073 0.000 1.054 94 I HN 0.125 nan 8.210 nan 0.000 0.407 95 R N 0.255 120.840 120.500 0.142 0.000 2.096 95 R HA -0.121 4.228 4.340 0.015 0.000 0.235 95 R C 2.297 178.691 176.300 0.158 0.000 1.127 95 R CA 1.214 57.459 56.100 0.242 0.000 0.968 95 R CB -0.549 29.868 30.300 0.196 0.000 0.861 95 R HN 0.220 nan 8.270 nan 0.000 0.440 96 V N 1.628 121.585 119.914 0.070 0.000 2.295 96 V HA -0.253 3.876 4.120 0.015 0.000 0.246 96 V C 1.682 177.773 176.094 -0.006 0.000 1.049 96 V CA 1.958 64.241 62.300 -0.029 0.000 1.024 96 V CB -0.430 31.375 31.823 -0.031 0.000 0.648 96 V HN 0.274 nan 8.190 nan 0.000 0.447 97 D N 0.027 120.456 120.400 0.049 0.000 2.104 97 D HA -0.140 4.509 4.640 0.015 0.000 0.194 97 D C 2.101 178.414 176.300 0.022 0.000 0.994 97 D CA 1.507 55.538 54.000 0.053 0.000 0.830 97 D CB -0.220 40.612 40.800 0.053 0.000 0.959 97 D HN 0.394 nan 8.370 nan 0.000 0.452 98 I N 0.684 121.261 120.570 0.012 0.000 2.127 98 I HA -0.258 3.921 4.170 0.015 0.000 0.241 98 I C 2.553 178.628 176.117 -0.071 0.000 1.075 98 I CA 0.818 62.090 61.300 -0.045 0.000 1.334 98 I CB -0.237 37.712 38.000 -0.084 0.000 1.040 98 I HN -0.015 nan 8.210 nan 0.000 0.405 99 L N 0.308 121.509 121.223 -0.036 0.000 2.046 99 L HA -0.239 4.110 4.340 0.015 0.000 0.208 99 L C 2.624 179.470 176.870 -0.040 0.000 1.077 99 L CA 1.488 56.300 54.840 -0.048 0.000 0.747 99 L CB -0.688 41.366 42.059 -0.008 0.000 0.896 99 L HN 0.336 nan 8.230 nan 0.000 0.432 100 E N 0.392 120.570 120.200 -0.036 0.000 2.169 100 E HA -0.281 4.078 4.350 0.015 0.000 0.202 100 E C 1.741 178.366 176.600 0.041 0.000 1.016 100 E CA 1.793 58.209 56.400 0.027 0.000 0.817 100 E CB 0.104 29.868 29.700 0.107 0.000 0.736 100 E HN 0.525 nan 8.360 nan 0.000 0.462 101 N N -0.481 118.228 118.700 0.014 0.000 2.387 101 N HA -0.098 4.651 4.740 0.015 0.000 0.176 101 N C 1.813 177.318 175.510 -0.008 0.000 1.022 101 N CA 0.623 53.677 53.050 0.006 0.000 0.883 101 N CB -0.187 38.297 38.487 -0.005 0.000 1.019 101 N HN 0.123 nan 8.380 nan 0.000 0.435 102 Q N 1.461 121.236 119.800 -0.042 0.000 2.061 102 Q HA -0.123 4.226 4.340 0.015 0.000 0.204 102 Q C 2.010 178.024 176.000 0.023 0.000 0.984 102 Q CA 2.493 58.255 55.803 -0.068 0.000 0.846 102 Q CB -0.753 27.877 28.738 -0.179 0.000 0.902 102 Q HN 0.488 nan 8.270 nan 0.000 0.421 103 T N -1.648 112.947 114.554 0.069 0.000 2.746 103 T HA -0.246 4.113 4.350 0.015 0.000 0.267 103 T C 1.774 176.546 174.700 0.121 0.000 1.039 103 T CA 1.644 63.816 62.100 0.119 0.000 1.142 103 T CB -0.468 68.433 68.868 0.054 0.000 0.866 103 T HN 0.341 nan 8.240 nan 0.000 0.444 104 M N 1.973 121.619 119.600 0.077 0.000 2.108 104 M HA -0.100 4.389 4.480 0.015 0.000 0.261 104 M C 1.418 177.790 176.300 0.119 0.000 1.066 104 M CA 1.871 57.219 55.300 0.079 0.000 1.107 104 M CB -0.606 32.019 32.600 0.041 0.000 1.356 104 M HN 0.112 nan 8.290 nan 0.000 0.406 105 D N -0.126 120.323 120.400 0.081 0.000 2.077 105 D HA -0.122 4.527 4.640 0.015 0.000 0.196 105 D C 1.673 178.036 176.300 0.106 0.000 0.986 105 D CA 1.756 55.797 54.000 0.069 0.000 0.829 105 D CB -0.646 40.162 40.800 0.015 0.000 0.983 105 D HN 0.559 nan 8.370 nan 0.000 0.453 106 N N -0.830 117.938 118.700 0.114 0.000 2.149 106 N HA -0.206 4.543 4.740 0.015 0.000 0.188 106 N C 1.714 177.357 175.510 0.222 0.000 1.019 106 N CA 0.941 54.075 53.050 0.142 0.000 0.857 106 N CB -0.107 38.472 38.487 0.152 0.000 0.997 106 N HN 0.293 nan 8.380 nan 0.000 0.426 107 H N 0.435 119.592 119.070 0.144 0.000 2.353 107 H HA 0.045 4.611 4.556 0.016 0.000 0.300 107 H C 2.087 177.513 175.328 0.163 0.000 1.090 107 H CA 1.488 57.638 56.048 0.170 0.000 1.327 107 H CB 0.138 29.987 29.762 0.145 0.000 1.383 107 H HN 0.134 nan 8.280 nan 0.000 0.508 108 M N 0.099 119.858 119.600 0.266 0.000 2.175 108 M HA -0.173 4.317 4.480 0.015 0.000 0.264 108 M C 2.204 178.559 176.300 0.092 0.000 1.063 108 M CA 1.457 56.856 55.300 0.164 0.000 1.119 108 M CB -0.283 32.396 32.600 0.132 0.000 1.377 108 M HN 0.502 nan 8.290 nan 0.000 0.415 109 Q N 0.177 120.051 119.800 0.124 0.000 2.112 109 Q HA -0.229 4.120 4.340 0.015 0.000 0.206 109 Q C 2.072 178.189 176.000 0.195 0.000 0.987 109 Q CA 1.369 57.272 55.803 0.167 0.000 0.858 109 Q CB -0.353 28.494 28.738 0.182 0.000 0.905 109 Q HN 0.362 nan 8.270 nan 0.000 0.420 110 L N 0.353 121.647 121.223 0.119 0.000 1.988 110 L HA -0.008 4.341 4.340 0.015 0.000 0.207 110 L C 2.212 178.915 176.870 -0.277 0.000 1.071 110 L CA 2.311 57.034 54.840 -0.194 0.000 0.744 110 L CB -1.115 40.824 42.059 -0.200 0.000 0.893 110 L HN 0.173 nan 8.230 nan 0.000 0.433 111 G N -0.799 107.873 108.800 -0.214 0.000 2.462 111 G HA2 -0.301 3.668 3.960 0.015 0.000 0.220 111 G HA3 -0.301 3.668 3.960 0.015 0.000 0.220 111 G C 1.568 176.377 174.900 -0.152 0.000 1.121 111 G CA 1.138 46.005 45.100 -0.388 0.000 0.758 111 G HN 0.413 nan 8.290 nan 0.000 0.559 112 M N 0.276 119.836 119.600 -0.067 0.000 2.099 112 M HA 0.023 4.512 4.480 0.015 0.000 0.262 112 M C 2.612 178.916 176.300 0.007 0.000 1.067 112 M CA 1.512 56.807 55.300 -0.009 0.000 1.124 112 M CB -0.291 32.319 32.600 0.017 0.000 1.353 112 M HN 0.486 nan 8.290 nan 0.000 0.410 113 I N -3.106 117.447 120.570 -0.028 0.000 2.500 113 I HA -0.154 4.025 4.170 0.015 0.000 0.252 113 I C 2.128 178.341 176.117 0.160 0.000 1.142 113 I CA 0.947 62.269 61.300 0.037 0.000 1.451 113 I CB -0.701 37.268 38.000 -0.052 0.000 1.093 113 I HN 0.189 nan 8.210 nan 0.000 0.430 114 C N 0.528 119.797 119.300 -0.052 0.000 2.432 114 C HA -0.073 4.396 4.460 0.015 0.000 0.280 114 C C 2.448 177.217 174.990 -0.369 0.000 1.353 114 C CA 0.676 59.547 59.018 -0.245 0.000 1.766 114 C CB -1.294 26.180 27.740 -0.443 0.000 1.924 114 C HN 0.584 nan 8.230 nan 0.000 0.509 115 Y N -0.115 120.045 120.300 -0.234 0.000 2.500 115 Y HA 0.195 4.754 4.550 0.015 0.000 0.270 115 Y C 1.170 177.020 175.900 -0.083 0.000 1.134 115 Y CA 0.252 58.235 58.100 -0.194 0.000 1.293 115 Y CB -0.265 38.053 38.460 -0.236 0.000 1.063 115 Y HN 0.199 nan 8.280 nan 0.000 0.534 116 N N 1.403 120.162 118.700 0.099 0.000 2.442 116 N HA 0.038 4.787 4.740 0.015 0.000 0.265 116 N C -2.027 173.553 175.510 0.116 0.000 1.138 116 N CA -1.815 51.295 53.050 0.101 0.000 0.956 116 N CB 1.340 39.886 38.487 0.098 0.000 1.067 116 N HN -0.048 nan 8.380 nan 0.000 0.474 117 P HA -0.125 nan 4.420 nan 0.000 0.217 117 P C -0.235 177.132 177.300 0.112 0.000 1.148 117 P CA 1.396 64.548 63.100 0.087 0.000 0.828 117 P CB 0.236 31.976 31.700 0.066 0.000 0.783 118 E N -2.033 118.228 120.200 0.102 0.000 2.335 118 E HA 0.022 4.381 4.350 0.015 0.000 0.191 118 E C 0.979 177.640 176.600 0.103 0.000 1.077 118 E CA -0.385 56.067 56.400 0.087 0.000 1.010 118 E CB -0.831 28.898 29.700 0.049 0.000 1.141 118 E HN 0.232 nan 8.360 nan 0.000 0.452 119 F N 2.060 122.018 119.950 0.013 0.000 2.085 119 F HA -0.333 4.203 4.527 0.015 0.000 0.299 119 F C 2.061 177.874 175.800 0.022 0.000 1.096 119 F CA 1.935 59.942 58.000 0.012 0.000 1.227 119 F CB 0.149 39.165 39.000 0.026 0.000 0.983 119 F HN 0.040 nan 8.300 nan 0.000 0.482 120 E N 0.470 120.641 120.200 -0.049 0.000 2.160 120 E HA -0.232 4.127 4.350 0.015 0.000 0.195 120 E C 2.183 178.672 176.600 -0.184 0.000 0.991 120 E CA 1.474 57.776 56.400 -0.164 0.000 0.810 120 E CB -0.278 29.444 29.700 0.036 0.000 0.742 120 E HN 0.538 nan 8.360 nan 0.000 0.466 121 K N -0.649 119.686 120.400 -0.110 0.000 2.076 121 K HA -0.074 4.255 4.320 0.015 0.000 0.204 121 K C 1.611 178.153 176.600 -0.098 0.000 1.051 121 K CA 0.763 57.003 56.287 -0.077 0.000 0.949 121 K CB 0.029 32.512 32.500 -0.029 0.000 0.726 121 K HN 0.072 nan 8.250 nan 0.000 0.443 122 L N 1.696 122.846 121.223 -0.122 0.000 2.217 122 L HA -0.026 4.323 4.340 0.015 0.000 0.211 122 L C 2.193 178.993 176.870 -0.117 0.000 1.107 122 L CA 1.343 56.129 54.840 -0.090 0.000 0.783 122 L CB -0.503 41.523 42.059 -0.055 0.000 0.919 122 L HN 0.139 nan 8.230 nan 0.000 0.442 123 K N 0.116 120.344 120.400 -0.287 0.000 2.089 123 K HA -0.214 4.115 4.320 0.015 0.000 0.210 123 K C -0.430 176.141 176.600 -0.048 0.000 1.048 123 K CA 1.774 57.906 56.287 -0.259 0.000 0.926 123 K CB -0.873 31.319 32.500 -0.513 0.000 0.714 123 K HN 0.224 nan 8.250 nan 0.000 0.448 124 P HA -0.203 nan 4.420 nan 0.000 0.215 124 P C 0.797 178.113 177.300 0.027 0.000 1.153 124 P CA 1.400 64.494 63.100 -0.010 0.000 0.853 124 P CB 0.029 31.713 31.700 -0.026 0.000 0.788 125 K N -1.356 119.061 120.400 0.028 0.000 2.025 125 K HA -0.188 4.141 4.320 0.015 0.000 0.207 125 K C 2.246 178.884 176.600 0.064 0.000 1.049 125 K CA 1.143 57.450 56.287 0.034 0.000 0.933 125 K CB -0.727 31.787 32.500 0.023 0.000 0.714 125 K HN 0.026 nan 8.250 nan 0.000 0.438 126 Y N 1.525 121.810 120.300 -0.025 0.000 2.165 126 Y HA -0.229 4.330 4.550 0.015 0.000 0.286 126 Y C 1.798 177.712 175.900 0.023 0.000 1.155 126 Y CA 1.619 59.712 58.100 -0.012 0.000 1.164 126 Y CB -0.039 38.403 38.460 -0.029 0.000 0.978 126 Y HN 0.033 nan 8.280 nan 0.000 0.513 127 L N 0.094 121.478 121.223 0.268 0.000 2.141 127 L HA -0.181 4.168 4.340 0.015 0.000 0.209 127 L C 2.612 179.529 176.870 0.079 0.000 1.094 127 L CA 1.479 56.443 54.840 0.206 0.000 0.763 127 L CB -0.589 41.574 42.059 0.173 0.000 0.908 127 L HN 0.285 nan 8.230 nan 0.000 0.437 128 E N 0.942 121.166 120.200 0.040 0.000 2.153 128 E HA -0.231 4.128 4.350 0.015 0.000 0.194 128 E C 1.679 178.267 176.600 -0.020 0.000 0.988 128 E CA 1.474 57.880 56.400 0.011 0.000 0.811 128 E CB 0.179 29.881 29.700 0.004 0.000 0.746 128 E HN 0.603 nan 8.360 nan 0.000 0.466 129 E N 0.115 120.272 120.200 -0.070 0.000 2.250 129 E HA -0.069 4.290 4.350 0.015 0.000 0.192 129 E C 2.095 178.606 176.600 -0.149 0.000 0.986 129 E CA 0.035 56.363 56.400 -0.119 0.000 0.849 129 E CB -0.056 29.539 29.700 -0.174 0.000 0.797 129 E HN 0.083 nan 8.360 nan 0.000 0.482 130 L N 2.145 123.267 121.223 -0.168 0.000 2.021 130 L HA -0.155 4.194 4.340 0.015 0.000 0.215 130 L C -0.952 175.895 176.870 -0.040 0.000 1.074 130 L CA 2.192 56.947 54.840 -0.142 0.000 0.760 130 L CB -0.965 41.091 42.059 -0.005 0.000 0.889 130 L HN -0.005 nan 8.230 nan 0.000 0.433 131 P HA -0.196 nan 4.420 nan 0.000 0.216 131 P C 1.430 178.797 177.300 0.112 0.000 1.153 131 P CA 1.474 64.668 63.100 0.156 0.000 0.858 131 P CB 0.042 31.827 31.700 0.142 0.000 0.789 132 E N 0.409 120.621 120.200 0.019 0.000 2.051 132 E HA -0.184 4.175 4.350 0.015 0.000 0.192 132 E C 1.769 178.312 176.600 -0.095 0.000 0.991 132 E CA 1.652 58.038 56.400 -0.023 0.000 0.799 132 E CB -0.651 29.020 29.700 -0.048 0.000 0.748 132 E HN 0.100 nan 8.360 nan 0.000 0.449 133 K N -0.299 120.025 120.400 -0.126 0.000 2.032 133 K HA -0.165 4.164 4.320 0.015 0.000 0.209 133 K C 2.075 178.596 176.600 -0.132 0.000 1.048 133 K CA 1.375 57.567 56.287 -0.158 0.000 0.927 133 K CB -0.291 32.102 32.500 -0.177 0.000 0.712 133 K HN 0.103 nan 8.250 nan 0.000 0.441 134 L N 1.867 122.990 121.223 -0.166 0.000 2.046 134 L HA -0.180 4.169 4.340 0.015 0.000 0.208 134 L C 2.359 178.840 176.870 -0.648 0.000 1.077 134 L CA 1.700 56.351 54.840 -0.316 0.000 0.747 134 L CB -0.795 41.067 42.059 -0.328 0.000 0.896 134 L HN 0.168 nan 8.230 nan 0.000 0.432 135 K N -0.292 119.731 120.400 -0.629 0.000 2.044 135 K HA -0.209 4.120 4.320 0.015 0.000 0.210 135 K C 2.151 178.608 176.600 -0.237 0.000 1.049 135 K CA 1.498 57.510 56.287 -0.458 0.000 0.927 135 K CB -0.221 32.282 32.500 0.004 0.000 0.713 135 K HN 0.263 nan 8.250 nan 0.000 0.443 136 L N -0.025 121.076 121.223 -0.204 0.000 2.013 136 L HA -0.242 4.107 4.340 0.015 0.000 0.212 136 L C 2.457 179.224 176.870 -0.171 0.000 1.073 136 L CA 1.596 56.308 54.840 -0.213 0.000 0.753 136 L CB -0.671 41.188 42.059 -0.333 0.000 0.890 136 L HN 0.242 nan 8.230 nan 0.000 0.432 137 Y N -0.621 119.598 120.300 -0.136 0.000 2.181 137 Y HA -0.262 4.297 4.550 0.014 0.000 0.288 137 Y C 3.087 179.050 175.900 0.105 0.000 1.146 137 Y CA 1.703 59.808 58.100 0.008 0.000 1.164 137 Y CB -0.606 37.789 38.460 -0.108 0.000 0.982 137 Y HN 0.136 nan 8.280 nan 0.000 0.515 138 S N -0.173 115.562 115.700 0.058 0.000 2.353 138 S HA -0.205 4.274 4.470 0.015 0.000 0.222 138 S C 2.043 176.692 174.600 0.082 0.000 1.035 138 S CA 1.591 59.810 58.200 0.032 0.000 1.025 138 S CB -0.245 62.916 63.200 -0.064 0.000 0.902 138 S HN 0.431 nan 8.310 nan 0.000 0.440 139 E N 0.320 120.564 120.200 0.074 0.000 2.070 139 E HA -0.165 4.194 4.350 0.015 0.000 0.197 139 E C 1.794 178.486 176.600 0.154 0.000 1.004 139 E CA 1.140 57.594 56.400 0.090 0.000 0.805 139 E CB -0.644 29.093 29.700 0.063 0.000 0.744 139 E HN 0.626 nan 8.360 nan 0.000 0.451 140 F N 1.458 121.413 119.950 0.008 0.000 2.075 140 F HA -0.176 4.359 4.527 0.012 0.000 0.297 140 F C 2.337 178.164 175.800 0.045 0.000 1.113 140 F CA 0.947 58.974 58.000 0.044 0.000 1.218 140 F CB -0.638 38.411 39.000 0.081 0.000 0.984 140 F HN -0.005 nan 8.300 nan 0.000 0.472 141 L N 0.053 121.287 121.223 0.018 0.000 1.994 141 L HA 0.107 4.456 4.340 0.015 0.000 0.208 141 L C 1.813 178.525 176.870 -0.263 0.000 1.071 141 L CA 1.850 56.462 54.840 -0.380 0.000 0.745 141 L CB -1.296 40.394 42.059 -0.615 0.000 0.892 141 L HN 0.493 nan 8.230 nan 0.000 0.431 142 G N -0.834 107.889 108.800 -0.127 0.000 2.556 142 G HA2 -0.376 3.593 3.960 0.015 0.000 0.283 142 G HA3 -0.376 3.593 3.960 0.015 0.000 0.283 142 G C 0.705 175.541 174.900 -0.107 0.000 1.177 142 G CA 0.385 45.434 45.100 -0.087 0.000 0.978 142 G HN 0.275 nan 8.290 nan 0.000 0.554 143 K N 1.595 121.935 120.400 -0.100 0.000 2.417 143 K HA 0.163 4.492 4.320 0.015 0.000 0.196 143 K C 1.439 177.958 176.600 -0.135 0.000 1.023 143 K CA 0.078 56.305 56.287 -0.099 0.000 1.122 143 K CB 0.159 32.618 32.500 -0.068 0.000 0.850 143 K HN 0.491 nan 8.250 nan 0.000 0.521 144 R N 1.503 121.898 120.500 -0.175 0.000 2.643 144 R HA 0.025 4.374 4.340 0.015 0.000 0.270 144 R C -1.316 174.827 176.300 -0.262 0.000 1.061 144 R CA -1.062 54.921 56.100 -0.194 0.000 1.107 144 R CB 0.177 30.351 30.300 -0.210 0.000 0.999 144 R HN -0.071 nan 8.270 nan 0.000 0.460 145 P HA -0.085 nan 4.420 nan 0.000 0.221 145 P C -0.489 176.346 177.300 -0.776 0.000 1.155 145 P CA 1.133 63.886 63.100 -0.578 0.000 0.812 145 P CB 0.366 31.701 31.700 -0.609 0.000 0.801 146 W N -2.489 118.789 121.300 -0.036 0.000 2.929 146 W HA 0.421 5.089 4.660 0.015 0.000 0.345 146 W C 1.087 177.518 176.519 -0.148 0.000 1.151 146 W CA -0.985 56.377 57.345 0.029 0.000 1.111 146 W CB 0.309 29.833 29.460 0.106 0.000 1.449 146 W HN -0.322 nan 8.180 nan 0.000 0.572 147 F N 0.958 121.087 119.950 0.299 0.000 2.163 147 F HA -0.117 4.417 4.527 0.013 0.000 0.297 147 F C 2.308 178.080 175.800 -0.046 0.000 1.094 147 F CA 2.009 60.025 58.000 0.027 0.000 1.290 147 F CB -0.851 38.167 39.000 0.030 0.000 1.017 147 F HN 0.489 nan 8.300 nan 0.000 0.483 148 A N -0.460 122.492 122.820 0.219 0.000 1.933 148 A HA 0.318 4.647 4.320 0.015 0.000 0.218 148 A C 1.719 179.338 177.584 0.059 0.000 1.175 148 A CA 1.896 53.998 52.037 0.108 0.000 0.628 148 A CB -1.004 18.057 19.000 0.102 0.000 0.814 148 A HN 0.502 nan 8.150 nan 0.000 0.444 149 G N -1.780 107.080 108.800 0.100 0.000 2.579 149 G HA2 0.026 3.995 3.960 0.015 0.000 0.080 149 G HA3 0.026 3.995 3.960 0.015 0.000 0.080 149 G C 0.195 175.171 174.900 0.127 0.000 1.040 149 G CA 0.204 45.339 45.100 0.058 0.000 1.118 149 G HN 0.185 nan 8.290 nan 0.000 0.485 150 N N 0.603 119.379 118.700 0.127 0.000 2.416 150 N HA 0.143 4.892 4.740 0.015 0.000 0.177 150 N C 0.614 176.326 175.510 0.337 0.000 1.036 150 N CA 0.970 54.120 53.050 0.166 0.000 0.901 150 N CB 0.127 38.671 38.487 0.096 0.000 0.976 150 N HN 0.521 nan 8.380 nan 0.000 0.444 151 K N 0.819 121.384 120.400 0.274 0.000 2.138 151 K HA 0.335 4.664 4.320 0.015 0.000 0.263 151 K C -0.573 176.069 176.600 0.071 0.000 0.965 151 K CA -0.726 55.689 56.287 0.212 0.000 0.868 151 K CB 1.873 34.441 32.500 0.114 0.000 1.083 151 K HN -0.085 nan 8.250 nan 0.000 0.443 152 I N 3.179 123.534 120.570 -0.359 0.000 2.634 152 I HA 0.114 4.293 4.170 0.015 0.000 0.284 152 I C -0.726 175.253 176.117 -0.230 0.000 1.124 152 I CA 0.307 61.137 61.300 -0.783 0.000 1.417 152 I CB 0.766 37.935 38.000 -1.384 0.000 1.396 152 I HN 1.055 nan 8.210 nan 0.000 0.571 153 T N 3.172 117.670 114.554 -0.093 0.000 2.864 153 T HA 0.295 4.654 4.350 0.015 0.000 0.289 153 T C 0.533 175.314 174.700 0.135 0.000 1.082 153 T CA -0.537 61.584 62.100 0.036 0.000 1.009 153 T CB 1.089 69.961 68.868 0.007 0.000 1.234 153 T HN 0.579 nan 8.240 nan 0.000 0.526 154 F N 1.080 121.055 119.950 0.042 0.000 2.269 154 F HA -0.022 4.511 4.527 0.010 0.000 0.301 154 F C 1.969 177.883 175.800 0.190 0.000 1.082 154 F CA 0.990 58.987 58.000 -0.004 0.000 1.360 154 F CB -1.352 37.560 39.000 -0.147 0.000 1.041 154 F HN 0.343 nan 8.300 nan 0.000 0.512 155 V N -1.508 118.078 119.914 -0.546 0.000 2.720 155 V HA -0.215 3.914 4.120 0.015 0.000 0.256 155 V C 1.806 177.907 176.094 0.012 0.000 1.082 155 V CA 1.989 64.077 62.300 -0.353 0.000 1.101 155 V CB -0.968 30.620 31.823 -0.393 0.000 0.693 155 V HN 0.347 nan 8.190 nan 0.000 0.479 156 D N 0.365 120.891 120.400 0.209 0.000 2.218 156 D HA -0.109 4.540 4.640 0.015 0.000 0.204 156 D C 1.901 178.316 176.300 0.191 0.000 0.976 156 D CA 1.507 55.731 54.000 0.375 0.000 0.853 156 D CB -0.118 40.911 40.800 0.382 0.000 0.939 156 D HN 0.573 nan 8.370 nan 0.000 0.481 157 F N 0.878 120.865 119.950 0.062 0.000 2.163 157 F HA 0.001 4.537 4.527 0.015 0.000 0.297 157 F C 2.462 178.287 175.800 0.042 0.000 1.094 157 F CA 0.406 58.420 58.000 0.024 0.000 1.290 157 F CB -0.637 38.434 39.000 0.119 0.000 1.017 157 F HN -0.114 nan 8.300 nan 0.000 0.483 158 L N -0.817 120.540 121.223 0.224 0.000 2.056 158 L HA -0.166 4.183 4.340 0.015 0.000 0.207 158 L C 2.344 179.205 176.870 -0.015 0.000 1.078 158 L CA 0.688 55.589 54.840 0.102 0.000 0.749 158 L CB -0.740 41.359 42.059 0.066 0.000 0.901 158 L HN -0.035 nan 8.230 nan 0.000 0.433 159 V N -0.839 119.004 119.914 -0.119 0.000 2.358 159 V HA -0.337 3.792 4.120 0.015 0.000 0.246 159 V C 2.204 178.179 176.094 -0.199 0.000 1.047 159 V CA 1.898 63.980 62.300 -0.365 0.000 1.035 159 V CB -0.727 30.614 31.823 -0.803 0.000 0.658 159 V HN 0.424 nan 8.190 nan 0.000 0.452 160 Y N 1.567 121.825 120.300 -0.070 0.000 2.070 160 Y HA -0.336 4.222 4.550 0.014 0.000 0.280 160 Y C 2.526 178.413 175.900 -0.022 0.000 1.148 160 Y CA 2.354 60.447 58.100 -0.013 0.000 1.125 160 Y CB -0.491 37.588 38.460 -0.636 0.000 0.975 160 Y HN 0.352 nan 8.280 nan 0.000 0.492 161 D N -0.035 120.272 120.400 -0.155 0.000 2.154 161 D HA -0.224 4.425 4.640 0.015 0.000 0.190 161 D C 2.190 178.433 176.300 -0.096 0.000 1.003 161 D CA 2.093 56.046 54.000 -0.078 0.000 0.849 161 D CB -0.500 40.407 40.800 0.178 0.000 0.942 161 D HN 0.311 nan 8.370 nan 0.000 0.446 162 V N 0.539 120.426 119.914 -0.045 0.000 2.255 162 V HA -0.247 3.882 4.120 0.015 0.000 0.247 162 V C 2.820 178.934 176.094 0.034 0.000 1.051 162 V CA 1.633 63.948 62.300 0.025 0.000 1.018 162 V CB -0.564 31.215 31.823 -0.073 0.000 0.641 162 V HN 0.285 nan 8.190 nan 0.000 0.445 163 L N -0.001 121.132 121.223 -0.150 0.000 2.042 163 L HA -0.223 4.126 4.340 0.015 0.000 0.210 163 L C 2.415 179.267 176.870 -0.030 0.000 1.076 163 L CA 2.110 56.896 54.840 -0.091 0.000 0.749 163 L CB -0.797 41.206 42.059 -0.093 0.000 0.893 163 L HN 0.411 nan 8.230 nan 0.000 0.432 164 D N 0.530 120.798 120.400 -0.219 0.000 2.092 164 D HA -0.197 4.453 4.640 0.015 0.000 0.193 164 D C 2.299 178.565 176.300 -0.056 0.000 0.994 164 D CA 1.356 55.235 54.000 -0.202 0.000 0.828 164 D CB -0.132 40.364 40.800 -0.507 0.000 0.963 164 D HN 0.172 nan 8.370 nan 0.000 0.450 165 L N -0.667 120.507 121.223 -0.082 0.000 2.137 165 L HA -0.233 4.117 4.340 0.015 0.000 0.213 165 L C 2.206 178.996 176.870 -0.133 0.000 1.085 165 L CA 1.413 56.191 54.840 -0.103 0.000 0.760 165 L CB -0.490 41.461 42.059 -0.179 0.000 0.893 165 L HN 0.272 nan 8.230 nan 0.000 0.434 166 H N -0.984 118.094 119.070 0.012 0.000 2.448 166 H HA -0.039 4.526 4.556 0.015 0.000 0.292 166 H C 2.271 177.683 175.328 0.140 0.000 1.035 166 H CA 0.907 57.001 56.048 0.077 0.000 1.349 166 H CB 0.084 29.874 29.762 0.047 0.000 1.425 166 H HN 0.263 nan 8.280 nan 0.000 0.539 167 R N 0.891 121.508 120.500 0.196 0.000 2.189 167 R HA -0.039 4.310 4.340 0.015 0.000 0.218 167 R C 1.433 177.833 176.300 0.166 0.000 1.074 167 R CA 1.348 57.551 56.100 0.173 0.000 0.991 167 R CB -0.419 29.969 30.300 0.145 0.000 0.883 167 R HN 0.324 nan 8.270 nan 0.000 0.457 168 I N 0.266 120.938 120.570 0.170 0.000 2.353 168 I HA -0.158 4.021 4.170 0.015 0.000 0.248 168 I C 2.096 178.397 176.117 0.306 0.000 1.119 168 I CA 1.032 62.461 61.300 0.215 0.000 1.417 168 I CB -0.207 37.924 38.000 0.219 0.000 1.078 168 I HN 0.066 nan 8.210 nan 0.000 0.421 169 F N 1.485 121.460 119.950 0.042 0.000 2.187 169 F HA -0.065 4.471 4.527 0.016 0.000 0.295 169 F C 1.253 177.049 175.800 -0.007 0.000 1.091 169 F CA 0.926 58.852 58.000 -0.122 0.000 1.308 169 F CB 0.404 39.135 39.000 -0.449 0.000 1.030 169 F HN -0.080 nan 8.300 nan 0.000 0.487 170 E N -0.351 119.972 120.200 0.206 0.000 2.761 170 E HA 0.285 4.644 4.350 0.015 0.000 0.266 170 E C -2.221 174.469 176.600 0.151 0.000 1.097 170 E CA -2.458 54.026 56.400 0.139 0.000 0.773 170 E CB 1.055 30.886 29.700 0.218 0.000 1.453 170 E HN -0.075 nan 8.360 nan 0.000 0.388 171 P HA -0.231 nan 4.420 nan 0.000 0.218 171 P C 0.407 177.770 177.300 0.106 0.000 1.154 171 P CA 1.639 64.805 63.100 0.109 0.000 0.872 171 P CB 0.277 32.026 31.700 0.083 0.000 0.790 172 K N -0.898 119.556 120.400 0.089 0.000 2.432 172 K HA -0.061 4.268 4.320 0.015 0.000 0.196 172 K C 2.100 178.758 176.600 0.097 0.000 1.038 172 K CA 1.060 57.393 56.287 0.076 0.000 0.986 172 K CB -0.808 31.722 32.500 0.051 0.000 0.782 172 K HN 0.353 nan 8.250 nan 0.000 0.485 173 C N -0.082 119.303 119.300 0.140 0.000 2.398 173 C HA -0.089 4.380 4.460 0.015 0.000 0.279 173 C C 1.867 177.004 174.990 0.246 0.000 1.250 173 C CA 0.301 59.433 59.018 0.189 0.000 1.786 173 C CB -0.903 26.974 27.740 0.228 0.000 2.018 173 C HN 0.227 nan 8.230 nan 0.000 0.494 174 L N 1.117 122.473 121.223 0.221 0.000 2.529 174 L HA 0.168 4.518 4.340 0.015 0.000 0.223 174 L C 1.965 178.935 176.870 0.168 0.000 1.113 174 L CA 1.236 56.247 54.840 0.285 0.000 0.861 174 L CB -0.868 41.332 42.059 0.234 0.000 1.012 174 L HN 0.229 nan 8.230 nan 0.000 0.461 175 D N 0.533 120.971 120.400 0.063 0.000 2.158 175 D HA -0.200 4.449 4.640 0.015 0.000 0.197 175 D C 2.147 178.374 176.300 -0.121 0.000 0.995 175 D CA 1.525 55.520 54.000 -0.008 0.000 0.846 175 D CB -0.007 40.785 40.800 -0.013 0.000 0.941 175 D HN 0.308 nan 8.370 nan 0.000 0.456 176 A N -0.404 122.221 122.820 -0.326 0.000 2.168 176 A HA 0.007 4.336 4.320 0.015 0.000 0.215 176 A C 0.245 177.354 177.584 -0.791 0.000 1.152 176 A CA 0.277 51.937 52.037 -0.628 0.000 0.716 176 A CB -0.343 18.120 19.000 -0.894 0.000 0.794 176 A HN 0.122 nan 8.150 nan 0.000 0.465 177 F N -0.152 119.825 119.950 0.045 0.000 2.453 177 F HA 0.322 4.859 4.527 0.016 0.000 0.358 177 F C -1.617 174.214 175.800 0.052 0.000 1.129 177 F CA -2.625 55.404 58.000 0.048 0.000 1.200 177 F CB 1.038 40.075 39.000 0.061 0.000 1.431 177 F HN -0.006 nan 8.300 nan 0.000 0.503 178 P HA -0.240 nan 4.420 nan 0.000 0.216 178 P C 0.965 178.332 177.300 0.111 0.000 1.153 178 P CA 2.018 65.177 63.100 0.097 0.000 0.858 178 P CB 0.087 31.816 31.700 0.050 0.000 0.789 179 N N 0.082 118.849 118.700 0.112 0.000 2.223 179 N HA -0.121 4.628 4.740 0.015 0.000 0.185 179 N C 2.039 177.620 175.510 0.118 0.000 1.016 179 N CA 0.714 53.809 53.050 0.076 0.000 0.863 179 N CB -0.980 37.529 38.487 0.037 0.000 0.983 179 N HN 0.143 nan 8.380 nan 0.000 0.429 180 L N 0.311 121.640 121.223 0.177 0.000 2.109 180 L HA -0.019 4.330 4.340 0.015 0.000 0.207 180 L C 2.531 179.572 176.870 0.285 0.000 1.086 180 L CA 1.052 56.024 54.840 0.220 0.000 0.760 180 L CB -0.315 41.865 42.059 0.201 0.000 0.910 180 L HN 0.208 nan 8.230 nan 0.000 0.437 181 K N 0.047 120.580 120.400 0.222 0.000 2.057 181 K HA -0.171 4.158 4.320 0.015 0.000 0.207 181 K C 1.691 178.391 176.600 0.167 0.000 1.049 181 K CA 1.488 57.891 56.287 0.192 0.000 0.931 181 K CB -0.096 32.488 32.500 0.141 0.000 0.714 181 K HN 0.245 nan 8.250 nan 0.000 0.440 182 D N 0.330 120.807 120.400 0.128 0.000 2.178 182 D HA -0.178 4.471 4.640 0.015 0.000 0.201 182 D C 1.597 177.940 176.300 0.070 0.000 0.980 182 D CA 0.848 54.887 54.000 0.066 0.000 0.842 182 D CB -0.227 40.585 40.800 0.020 0.000 0.948 182 D HN 0.117 nan 8.370 nan 0.000 0.472 183 F N 1.520 121.473 119.950 0.006 0.000 2.102 183 F HA -0.143 4.393 4.527 0.014 0.000 0.298 183 F C 2.153 178.053 175.800 0.166 0.000 1.105 183 F CA 1.218 59.237 58.000 0.032 0.000 1.239 183 F CB -0.302 38.751 39.000 0.089 0.000 0.991 183 F HN -0.146 nan 8.300 nan 0.000 0.474 184 I N -0.383 120.320 120.570 0.222 0.000 2.226 184 I HA -0.317 3.862 4.170 0.015 0.000 0.245 184 I C 2.423 178.600 176.117 0.099 0.000 1.100 184 I CA 1.400 62.829 61.300 0.214 0.000 1.374 184 I CB -0.781 37.433 38.000 0.357 0.000 1.057 184 I HN 0.142 nan 8.210 nan 0.000 0.413 185 S N 0.432 116.173 115.700 0.068 0.000 2.348 185 S HA -0.217 4.262 4.470 0.015 0.000 0.221 185 S C 2.069 176.649 174.600 -0.034 0.000 1.033 185 S CA 1.366 59.582 58.200 0.026 0.000 1.010 185 S CB -0.381 62.832 63.200 0.021 0.000 0.891 185 S HN 0.360 nan 8.310 nan 0.000 0.442 186 R N 0.040 120.490 120.500 -0.084 0.000 2.091 186 R HA -0.129 4.220 4.340 0.015 0.000 0.238 186 R C 2.087 178.343 176.300 -0.073 0.000 1.136 186 R CA 1.541 57.562 56.100 -0.132 0.000 0.959 186 R CB -0.399 29.721 30.300 -0.300 0.000 0.856 186 R HN 0.426 nan 8.270 nan 0.000 0.437 187 F N 1.347 121.118 119.950 -0.298 0.000 2.098 187 F HA -0.067 4.468 4.527 0.014 0.000 0.294 187 F C 1.752 177.337 175.800 -0.358 0.000 1.107 187 F CA 1.650 59.421 58.000 -0.381 0.000 1.234 187 F CB -0.011 38.519 39.000 -0.783 0.000 1.002 187 F HN 0.043 nan 8.300 nan 0.000 0.472 188 E N -0.391 119.716 120.200 -0.155 0.000 2.409 188 E HA -0.077 4.282 4.350 0.015 0.000 0.198 188 E C 2.184 178.688 176.600 -0.160 0.000 1.024 188 E CA 0.585 56.888 56.400 -0.163 0.000 0.861 188 E CB -0.405 29.295 29.700 0.000 0.000 0.788 188 E HN 0.578 nan 8.360 nan 0.000 0.521 189 G N 0.776 109.494 108.800 -0.137 0.000 2.712 189 G HA2 -0.008 3.961 3.960 0.015 0.000 0.212 189 G HA3 -0.008 3.961 3.960 0.015 0.000 0.212 189 G C 0.659 175.496 174.900 -0.104 0.000 1.142 189 G CA -0.269 44.775 45.100 -0.094 0.000 0.789 189 G HN 0.038 nan 8.290 nan 0.000 0.535 190 L N 0.985 122.104 121.223 -0.173 0.000 2.490 190 L HA 0.061 4.410 4.340 0.015 0.000 0.274 190 L C 1.774 178.583 176.870 -0.101 0.000 1.201 190 L CA -0.273 54.492 54.840 -0.125 0.000 0.869 190 L CB 0.821 42.749 42.059 -0.218 0.000 1.123 190 L HN 0.257 nan 8.230 nan 0.000 0.484 191 E N 3.244 123.411 120.200 -0.054 0.000 2.026 191 E HA -0.253 4.106 4.350 0.015 0.000 0.206 191 E C 1.620 178.187 176.600 -0.055 0.000 1.028 191 E CA 1.936 58.305 56.400 -0.053 0.000 0.845 191 E CB 0.174 29.845 29.700 -0.048 0.000 0.772 191 E HN 0.552 nan 8.360 nan 0.000 0.462 192 K N 0.009 120.373 120.400 -0.059 0.000 2.209 192 K HA -0.128 4.201 4.320 0.015 0.000 0.204 192 K C 2.175 178.770 176.600 -0.008 0.000 1.048 192 K CA 0.664 56.927 56.287 -0.039 0.000 0.940 192 K CB -0.043 32.407 32.500 -0.083 0.000 0.729 192 K HN 0.295 nan 8.250 nan 0.000 0.451 193 I N 0.888 121.416 120.570 -0.069 0.000 2.233 193 I HA -0.178 4.001 4.170 0.015 0.000 0.243 193 I C 2.597 178.657 176.117 -0.095 0.000 1.093 193 I CA 1.056 62.278 61.300 -0.130 0.000 1.380 193 I CB -1.189 36.538 38.000 -0.454 0.000 1.067 193 I HN 0.104 nan 8.210 nan 0.000 0.413 194 S N 0.776 116.407 115.700 -0.115 0.000 2.348 194 S HA -0.164 4.315 4.470 0.015 0.000 0.221 194 S C 2.291 176.842 174.600 -0.081 0.000 1.033 194 S CA 1.668 59.804 58.200 -0.106 0.000 1.010 194 S CB -0.248 62.903 63.200 -0.083 0.000 0.891 194 S HN 0.460 nan 8.310 nan 0.000 0.442 195 A N 0.337 123.135 122.820 -0.036 0.000 1.892 195 A HA -0.170 4.159 4.320 0.015 0.000 0.218 195 A C 2.087 179.682 177.584 0.018 0.000 1.188 195 A CA 2.125 54.157 52.037 -0.008 0.000 0.631 195 A CB -1.382 17.624 19.000 0.011 0.000 0.822 195 A HN 0.804 nan 8.150 nan 0.000 0.447 196 Y N -0.059 120.194 120.300 -0.079 0.000 2.224 196 Y HA -0.134 4.426 4.550 0.016 0.000 0.289 196 Y C 2.232 178.047 175.900 -0.143 0.000 1.146 196 Y CA 1.966 60.037 58.100 -0.049 0.000 1.182 196 Y CB -0.344 38.112 38.460 -0.006 0.000 0.983 196 Y HN 0.289 nan 8.280 nan 0.000 0.524 197 M N -0.179 119.174 119.600 -0.411 0.000 2.374 197 M HA -0.181 4.308 4.480 0.015 0.000 0.264 197 M C 1.538 177.525 176.300 -0.521 0.000 1.067 197 M CA 1.657 56.386 55.300 -0.953 0.000 1.103 197 M CB -0.083 32.054 32.600 -0.772 0.000 1.402 197 M HN 0.144 nan 8.290 nan 0.000 0.444 198 K N -0.349 119.904 120.400 -0.245 0.000 2.367 198 K HA 0.074 4.403 4.320 0.015 0.000 0.194 198 K C 0.920 177.486 176.600 -0.058 0.000 1.027 198 K CA 0.025 56.249 56.287 -0.105 0.000 1.075 198 K CB 0.340 32.800 32.500 -0.066 0.000 0.845 198 K HN 0.291 nan 8.250 nan 0.000 0.529 199 S N 0.091 115.741 115.700 -0.085 0.000 2.661 199 S HA 0.036 4.515 4.470 0.015 0.000 0.265 199 S C 1.321 175.916 174.600 -0.008 0.000 1.225 199 S CA -0.244 57.938 58.200 -0.030 0.000 0.986 199 S CB 1.409 64.614 63.200 0.008 0.000 1.008 199 S HN 0.161 nan 8.310 nan 0.000 0.565 200 S N 0.119 115.829 115.700 0.016 0.000 2.489 200 S HA 0.017 4.496 4.470 0.015 0.000 0.228 200 S C 1.588 176.212 174.600 0.040 0.000 0.995 200 S CA -0.044 58.173 58.200 0.029 0.000 0.934 200 S CB -0.466 62.750 63.200 0.026 0.000 0.771 200 S HN 0.724 nan 8.310 nan 0.000 0.522 201 R N -0.067 120.461 120.500 0.047 0.000 2.148 201 R HA 0.186 4.535 4.340 0.015 0.000 0.223 201 R C 0.137 176.478 176.300 0.069 0.000 1.088 201 R CA 0.225 56.395 56.100 0.116 0.000 0.985 201 R CB -0.369 30.106 30.300 0.291 0.000 0.880 201 R HN 0.443 nan 8.270 nan 0.000 0.451 202 F N 2.133 121.850 119.950 -0.387 0.000 2.569 202 F HA -0.021 4.515 4.527 0.015 0.000 0.395 202 F C 0.044 175.808 175.800 -0.060 0.000 1.028 202 F CA -0.482 57.268 58.000 -0.417 0.000 1.158 202 F CB 0.290 39.038 39.000 -0.420 0.000 1.023 202 F HN -0.141 nan 8.300 nan 0.000 0.547 203 L N 10.784 131.855 121.223 -0.253 0.000 2.495 203 L HA 0.454 4.803 4.340 0.015 0.000 0.248 203 L C -1.921 174.739 176.870 -0.350 0.000 1.229 203 L CA -1.513 53.180 54.840 -0.244 0.000 0.942 203 L CB 0.743 42.812 42.059 0.017 0.000 1.242 203 L HN 0.376 nan 8.230 nan 0.000 0.484 204 P HA 0.004 nan 4.420 nan 0.000 0.231 204 P C -0.092 177.002 177.300 -0.343 0.000 1.168 204 P CA 0.620 63.397 63.100 -0.538 0.000 0.779 204 P CB 0.480 31.811 31.700 -0.615 0.000 0.844 205 R N -0.798 119.539 120.500 -0.271 0.000 2.739 205 R HA 0.507 4.857 4.340 0.015 0.000 0.271 205 R C -2.868 173.341 176.300 -0.151 0.000 1.010 205 R CA -2.234 53.737 56.100 -0.215 0.000 0.897 205 R CB 0.915 31.090 30.300 -0.208 0.000 1.236 205 R HN -0.175 nan 8.270 nan 0.000 0.466 206 P HA -0.002 nan 4.420 nan 0.000 0.268 206 P C 0.545 177.723 177.300 -0.203 0.000 1.205 206 P CA -0.230 62.766 63.100 -0.173 0.000 0.771 206 P CB 0.710 32.334 31.700 -0.126 0.000 0.858 207 V N 1.825 121.550 119.914 -0.314 0.000 2.358 207 V HA -0.147 3.982 4.120 0.015 0.000 0.246 207 V C 0.836 176.573 176.094 -0.593 0.000 1.047 207 V CA 1.846 63.853 62.300 -0.487 0.000 1.035 207 V CB -0.758 30.715 31.823 -0.583 0.000 0.658 207 V HN 0.424 nan 8.190 nan 0.000 0.452 208 F N -1.033 118.884 119.950 -0.056 0.000 2.746 208 F HA 0.568 5.104 4.527 0.014 0.000 0.378 208 F C 0.843 176.595 175.800 -0.080 0.000 1.165 208 F CA -0.683 57.303 58.000 -0.023 0.000 1.089 208 F CB 0.730 39.638 39.000 -0.154 0.000 1.439 208 F HN -0.083 nan 8.300 nan 0.000 0.516 209 S N -0.025 115.788 115.700 0.189 0.000 2.661 209 S HA 0.265 4.744 4.470 0.015 0.000 0.265 209 S C 0.728 175.257 174.600 -0.117 0.000 1.225 209 S CA -0.478 57.684 58.200 -0.063 0.000 0.986 209 S CB 0.701 63.775 63.200 -0.210 0.000 1.008 209 S HN 0.590 nan 8.310 nan 0.000 0.565 210 K N -0.001 120.299 120.400 -0.166 0.000 2.283 210 K HA 0.024 4.353 4.320 0.015 0.000 0.202 210 K C 1.946 178.431 176.600 -0.192 0.000 1.048 210 K CA 1.323 57.553 56.287 -0.094 0.000 0.948 210 K CB -0.454 32.090 32.500 0.073 0.000 0.742 210 K HN 0.600 nan 8.250 nan 0.000 0.458 211 M N 0.887 120.221 119.600 -0.443 0.000 2.460 211 M HA -0.012 4.477 4.480 0.015 0.000 0.263 211 M C 0.912 177.068 176.300 -0.240 0.000 1.071 211 M CA 0.242 55.236 55.300 -0.511 0.000 1.096 211 M CB -0.258 32.079 32.600 -0.439 0.000 1.408 211 M HN 0.017 nan 8.290 nan 0.000 0.463 212 A N 0.457 123.035 122.820 -0.404 0.000 2.425 212 A HA 0.262 4.591 4.320 0.015 0.000 0.242 212 A C 1.241 178.613 177.584 -0.353 0.000 1.077 212 A CA -0.434 51.196 52.037 -0.679 0.000 0.781 212 A CB 0.463 18.971 19.000 -0.820 0.000 1.020 212 A HN 0.105 nan 8.150 nan 0.000 0.494 213 V N -0.165 119.537 119.914 -0.353 0.000 2.725 213 V HA 0.018 4.147 4.120 0.015 0.000 0.247 213 V C 0.528 176.427 176.094 -0.324 0.000 1.058 213 V CA 1.032 63.182 62.300 -0.250 0.000 1.080 213 V CB -0.647 31.072 31.823 -0.174 0.000 0.713 213 V HN 0.806 nan 8.190 nan 0.000 0.465 214 W N -0.625 120.293 121.300 -0.636 0.000 2.736 214 W HA 0.581 5.250 4.660 0.015 0.000 0.335 214 W C 0.910 177.296 176.519 -0.222 0.000 1.059 214 W CA 0.096 57.120 57.345 -0.536 0.000 1.226 214 W CB 1.682 30.610 29.460 -0.886 0.000 1.416 214 W HN 0.227 nan 8.180 nan 0.000 0.505 215 G N 3.382 111.552 108.800 -1.051 0.000 2.203 215 G HA2 -0.478 3.492 3.960 0.015 0.000 0.263 215 G HA3 -0.478 3.492 3.960 0.015 0.000 0.263 215 G C 0.620 175.307 174.900 -0.355 0.000 1.012 215 G CA 0.925 45.508 45.100 -0.862 0.000 0.749 215 G HN 0.898 nan 8.290 nan 0.000 0.512 216 N N -1.159 117.354 118.700 -0.312 0.000 2.457 216 N HA 0.154 4.903 4.740 0.015 0.000 0.180 216 N C 0.971 176.371 175.510 -0.182 0.000 1.050 216 N CA 0.990 53.919 53.050 -0.203 0.000 0.906 216 N CB 0.206 38.578 38.487 -0.191 0.000 0.968 216 N HN 0.545 nan 8.380 nan 0.000 0.445 217 K N 0.000 120.259 120.400 -0.235 0.000 2.780 217 K HA 0.000 4.329 4.320 0.015 0.000 0.191 217 K CA 0.000 56.175 56.287 -0.187 0.000 0.838 217 K CB 0.000 32.404 32.500 -0.160 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543