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 3gur_1_B 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 MAVWGN 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 0.000 177.360 177.300 0.101 0.000 1.155 1 P CA 0.000 63.147 63.100 0.078 0.000 0.800 1 P CB 0.000 31.738 31.700 0.064 0.000 0.726 2 M N -0.455 119.228 119.600 0.139 0.000 2.227 2 M HA 0.677 5.158 4.480 0.003 0.000 0.316 2 M C -0.631 175.775 176.300 0.177 0.000 1.144 2 M CA 0.339 55.732 55.300 0.156 0.000 1.121 2 M CB 0.890 33.594 32.600 0.173 0.000 1.440 2 M HN 0.193 nan 8.290 nan 0.000 0.473 3 T N 2.851 117.509 114.554 0.174 0.000 2.812 3 T HA 0.584 4.935 4.350 0.003 0.000 0.282 3 T C -1.086 173.709 174.700 0.158 0.000 0.990 3 T CA -0.633 61.579 62.100 0.186 0.000 0.960 3 T CB 1.449 70.447 68.868 0.217 0.000 0.948 3 T HN 0.600 nan 8.240 nan 0.000 0.438 4 L N 3.681 124.965 121.223 0.101 0.000 2.280 4 L HA 0.736 5.078 4.340 0.003 0.000 0.287 4 L C 0.301 177.033 176.870 -0.229 0.000 1.023 4 L CA -0.021 54.788 54.840 -0.052 0.000 0.819 4 L CB 0.614 42.663 42.059 -0.016 0.000 1.212 4 L HN 0.741 nan 8.230 nan 0.000 0.420 5 G N 3.802 112.153 108.800 -0.747 0.000 2.335 5 G HA2 0.483 4.445 3.960 0.003 0.000 0.314 5 G HA3 0.483 4.445 3.960 0.003 0.000 0.314 5 G C -1.739 172.854 174.900 -0.511 0.000 1.129 5 G CA -0.117 44.390 45.100 -0.989 0.000 0.912 5 G HN 0.531 nan 8.290 nan 0.000 0.443 6 Y N 0.779 120.872 120.300 -0.345 0.000 2.725 6 Y HA 0.515 5.067 4.550 0.002 0.000 0.333 6 Y C -0.921 174.890 175.900 -0.148 0.000 1.242 6 Y CA -2.161 55.747 58.100 -0.320 0.000 1.059 6 Y CB 1.042 39.406 38.460 -0.160 0.000 1.306 6 Y HN 0.644 nan 8.280 nan 0.000 0.454 7 W N 2.215 123.071 121.300 -0.741 0.000 2.170 7 W HA 0.124 4.786 4.660 0.002 0.000 0.342 7 W C 0.786 177.211 176.519 -0.157 0.000 1.294 7 W CA -0.031 57.048 57.345 -0.442 0.000 1.246 7 W CB 0.374 29.449 29.460 -0.642 0.000 1.156 7 W HN 0.527 nan 8.180 nan 0.000 0.572 8 N N 4.032 122.867 118.700 0.225 0.000 3.105 8 N HA 0.099 4.841 4.740 0.003 0.000 0.309 8 N C -0.870 174.708 175.510 0.113 0.000 1.291 8 N CA 0.140 53.277 53.050 0.145 0.000 1.153 8 N CB -0.799 37.751 38.487 0.105 0.000 1.447 8 N HN 0.375 nan 8.380 nan 0.000 0.555 9 I N -4.247 116.418 120.570 0.158 0.000 3.343 9 I HA 0.511 4.682 4.170 0.003 0.000 0.315 9 I C 1.066 177.302 176.117 0.198 0.000 1.153 9 I CA -1.217 60.152 61.300 0.116 0.000 0.952 9 I CB 1.658 39.710 38.000 0.087 0.000 1.287 9 I HN -0.204 nan 8.210 nan 0.000 0.472 10 R N 1.248 121.792 120.500 0.073 0.000 2.060 10 R HA 0.203 4.545 4.340 0.003 0.000 0.225 10 R C 1.412 177.805 176.300 0.155 0.000 1.155 10 R CA 1.772 57.881 56.100 0.016 0.000 0.930 10 R CB -0.931 29.217 30.300 -0.253 0.000 0.829 10 R HN 1.112 nan 8.270 nan 0.000 0.433 11 G N 0.608 109.492 108.800 0.141 0.000 2.672 11 G HA2 -0.357 3.605 3.960 0.003 0.000 0.324 11 G HA3 -0.357 3.605 3.960 0.003 0.000 0.324 11 G C 0.369 175.343 174.900 0.124 0.000 1.286 11 G CA 0.658 45.932 45.100 0.292 0.000 1.004 11 G HN 0.332 nan 8.290 nan 0.000 0.548 12 L N 1.862 123.085 121.223 0.000 0.000 2.592 12 L HA 0.550 4.891 4.340 0.003 0.000 0.227 12 L C 2.791 179.434 176.870 -0.378 0.000 1.127 12 L CA 1.768 56.514 54.840 -0.158 0.000 0.884 12 L CB 0.114 42.125 42.059 -0.080 0.000 1.065 12 L HN 0.794 nan 8.230 nan 0.000 0.457 13 A N -2.371 120.091 122.820 -0.597 0.000 2.308 13 A HA -0.018 4.304 4.320 0.003 0.000 0.217 13 A C 1.904 179.458 177.584 -0.049 0.000 1.216 13 A CA 0.166 51.945 52.037 -0.431 0.000 0.864 13 A CB -0.506 18.143 19.000 -0.586 0.000 0.902 13 A HN 0.392 nan 8.150 nan 0.000 0.499 14 H N 1.819 120.854 119.070 -0.058 0.000 2.270 14 H HA -0.142 4.416 4.556 0.003 0.000 0.299 14 H C 2.497 177.917 175.328 0.153 0.000 1.077 14 H CA 2.511 58.611 56.048 0.086 0.000 1.294 14 H CB -0.167 29.647 29.762 0.088 0.000 1.371 14 H HN 0.494 nan 8.280 nan 0.000 0.491 15 S N -0.207 115.560 115.700 0.112 0.000 2.382 15 S HA -0.144 4.328 4.470 0.003 0.000 0.228 15 S C 2.407 177.052 174.600 0.075 0.000 1.027 15 S CA 1.403 59.675 58.200 0.120 0.000 0.991 15 S CB -0.686 62.589 63.200 0.125 0.000 0.823 15 S HN 0.423 nan 8.310 nan 0.000 0.469 16 I N 1.943 122.501 120.570 -0.020 0.000 2.099 16 I HA -0.204 3.968 4.170 0.003 0.000 0.239 16 I C 3.096 179.121 176.117 -0.154 0.000 1.066 16 I CA 1.571 62.805 61.300 -0.110 0.000 1.324 16 I CB -0.338 37.572 38.000 -0.150 0.000 1.037 16 I HN 0.202 nan 8.210 nan 0.000 0.401 17 R N 0.403 120.844 120.500 -0.098 0.000 2.105 17 R HA -0.162 4.180 4.340 0.003 0.000 0.239 17 R C 2.323 178.526 176.300 -0.162 0.000 1.135 17 R CA 1.341 57.371 56.100 -0.115 0.000 0.967 17 R CB -0.445 29.933 30.300 0.130 0.000 0.861 17 R HN 0.365 nan 8.270 nan 0.000 0.442 18 L N 0.125 121.348 121.223 0.000 0.000 2.017 18 L HA -0.205 4.136 4.340 0.003 0.000 0.208 18 L C 2.401 179.360 176.870 0.148 0.000 1.073 18 L CA 0.827 55.737 54.840 0.117 0.000 0.745 18 L CB -0.432 41.845 42.059 0.362 0.000 0.894 18 L HN 0.186 nan 8.230 nan 0.000 0.432 19 L N -0.265 120.958 121.223 -0.001 0.000 2.046 19 L HA -0.210 4.132 4.340 0.003 0.000 0.208 19 L C 2.336 179.027 176.870 -0.297 0.000 1.077 19 L CA 1.630 56.202 54.840 -0.447 0.000 0.747 19 L CB -0.356 41.321 42.059 -0.637 0.000 0.896 19 L HN 0.105 nan 8.230 nan 0.000 0.432 20 L N -0.808 120.224 121.223 -0.318 0.000 2.042 20 L HA -0.199 4.143 4.340 0.003 0.000 0.210 20 L C 2.619 179.346 176.870 -0.238 0.000 1.076 20 L CA 1.261 55.865 54.840 -0.393 0.000 0.749 20 L CB -0.617 40.933 42.059 -0.849 0.000 0.893 20 L HN 0.323 nan 8.230 nan 0.000 0.432 21 E N -0.802 119.271 120.200 -0.212 0.000 2.107 21 E HA -0.234 4.117 4.350 0.003 0.000 0.191 21 E C 1.964 178.509 176.600 -0.093 0.000 0.982 21 E CA 1.079 57.390 56.400 -0.149 0.000 0.809 21 E CB -0.264 29.198 29.700 -0.398 0.000 0.756 21 E HN 0.506 nan 8.360 nan 0.000 0.459 22 Y N 1.231 121.430 120.300 -0.167 0.000 2.497 22 Y HA -0.121 4.431 4.550 0.003 0.000 0.292 22 Y C 1.960 177.732 175.900 -0.214 0.000 1.137 22 Y CA 1.349 59.371 58.100 -0.131 0.000 1.285 22 Y CB 0.222 38.704 38.460 0.038 0.000 0.991 22 Y HN -0.131 nan 8.280 nan 0.000 0.556 23 T N -0.509 113.869 114.554 -0.292 0.000 3.054 23 T HA 0.054 4.405 4.350 0.003 0.000 0.255 23 T C -0.089 174.355 174.700 -0.427 0.000 1.035 23 T CA 0.436 62.209 62.100 -0.544 0.000 0.941 23 T CB -0.172 68.275 68.868 -0.701 0.000 1.026 23 T HN 0.288 nan 8.240 nan 0.000 0.533 24 D N 2.143 122.397 120.400 -0.244 0.000 2.689 24 D HA -0.112 4.530 4.640 0.003 0.000 0.237 24 D C -0.462 175.817 176.300 -0.035 0.000 1.148 24 D CA 0.480 54.411 54.000 -0.116 0.000 0.656 24 D CB -1.095 39.641 40.800 -0.106 0.000 1.050 24 D HN 0.329 nan 8.370 nan 0.000 0.426 25 S N -0.163 115.531 115.700 -0.009 0.000 2.565 25 S HA 0.247 4.719 4.470 0.003 0.000 0.276 25 S C 0.480 175.203 174.600 0.206 0.000 1.326 25 S CA -0.436 57.820 58.200 0.094 0.000 1.045 25 S CB 1.896 65.127 63.200 0.051 0.000 0.918 25 S HN 0.257 nan 8.310 nan 0.000 0.505 26 S N 2.862 118.663 115.700 0.168 0.000 2.400 26 S HA 0.482 4.954 4.470 0.003 0.000 0.295 26 S C -0.925 173.804 174.600 0.214 0.000 1.113 26 S CA -0.679 57.602 58.200 0.135 0.000 1.064 26 S CB -0.704 62.542 63.200 0.077 0.000 0.990 26 S HN 0.591 nan 8.310 nan 0.000 0.502 27 Y N 1.426 121.738 120.300 0.020 0.000 2.562 27 Y HA 0.771 5.323 4.550 0.004 0.000 0.345 27 Y C -0.695 175.220 175.900 0.026 0.000 1.045 27 Y CA -1.253 56.864 58.100 0.027 0.000 1.028 27 Y CB 0.743 39.216 38.460 0.021 0.000 1.297 27 Y HN 0.438 nan 8.280 nan 0.000 0.463 28 E N 1.227 121.445 120.200 0.031 0.000 2.264 28 E HA 0.467 4.818 4.350 0.003 0.000 0.260 28 E C -1.389 175.271 176.600 0.100 0.000 0.961 28 E CA -1.227 55.151 56.400 -0.037 0.000 0.834 28 E CB 1.945 31.644 29.700 -0.003 0.000 1.230 28 E HN 0.701 nan 8.360 nan 0.000 0.412 29 E N 1.175 121.406 120.200 0.053 0.000 2.199 29 E HA 0.222 4.573 4.350 0.003 0.000 0.265 29 E C -1.173 175.424 176.600 -0.004 0.000 0.882 29 E CA -0.788 55.657 56.400 0.075 0.000 0.759 29 E CB 1.840 31.611 29.700 0.119 0.000 1.148 29 E HN 0.021 nan 8.360 nan 0.000 0.412 30 K N 3.179 123.549 120.400 -0.049 0.000 2.263 30 K HA 0.159 4.481 4.320 0.003 0.000 0.282 30 K C -0.913 175.511 176.600 -0.293 0.000 1.089 30 K CA -0.149 56.032 56.287 -0.177 0.000 0.907 30 K CB 0.345 32.773 32.500 -0.120 0.000 1.148 30 K HN 0.211 nan 8.250 nan 0.000 0.470 31 K N 3.789 124.028 120.400 -0.269 0.000 2.213 31 K HA 0.244 4.566 4.320 0.003 0.000 0.270 31 K C -1.013 175.432 176.600 -0.258 0.000 1.002 31 K CA -0.692 55.497 56.287 -0.165 0.000 0.868 31 K CB 1.056 33.539 32.500 -0.028 0.000 1.093 31 K HN 0.405 nan 8.250 nan 0.000 0.454 32 Y N 0.625 120.926 120.300 0.002 0.000 2.341 32 Y HA 0.220 4.773 4.550 0.004 0.000 0.337 32 Y C 0.415 176.506 175.900 0.319 0.000 1.014 32 Y CA -0.656 57.499 58.100 0.091 0.000 1.111 32 Y CB 1.964 40.303 38.460 -0.202 0.000 1.194 32 Y HN 0.424 nan 8.280 nan 0.000 0.462 33 T N 4.968 119.779 114.554 0.428 0.000 2.767 33 T HA 0.367 4.719 4.350 0.003 0.000 0.284 33 T C -0.319 174.580 174.700 0.331 0.000 0.973 33 T CA -0.687 61.601 62.100 0.314 0.000 0.996 33 T CB 0.677 69.649 68.868 0.173 0.000 0.927 33 T HN 0.561 nan 8.240 nan 0.000 0.456 34 M N 2.700 122.374 119.600 0.123 0.000 2.277 34 M HA 0.556 5.038 4.480 0.003 0.000 0.350 34 M C 0.686 177.000 176.300 0.024 0.000 1.180 34 M CA -0.467 54.805 55.300 -0.046 0.000 1.103 34 M CB 0.687 33.000 32.600 -0.479 0.000 1.577 34 M HN 0.767 nan 8.290 nan 0.000 0.459 35 G N 2.901 111.736 108.800 0.059 0.000 2.594 35 G HA2 0.119 4.081 3.960 0.003 0.000 0.243 35 G HA3 0.119 4.081 3.960 0.003 0.000 0.243 35 G C -0.463 174.456 174.900 0.032 0.000 1.229 35 G CA -0.616 44.512 45.100 0.047 0.000 0.843 35 G HN 0.804 nan 8.290 nan 0.000 0.578 36 D N -0.084 120.301 120.400 -0.025 0.000 2.363 36 D HA 0.327 4.969 4.640 0.003 0.000 0.240 36 D C 0.804 176.910 176.300 -0.323 0.000 1.236 36 D CA 0.374 54.318 54.000 -0.093 0.000 0.927 36 D CB 0.837 41.588 40.800 -0.083 0.000 1.150 36 D HN 0.502 nan 8.370 nan 0.000 0.458 37 A N 1.432 123.933 122.820 -0.531 0.000 2.425 37 A HA 0.260 4.582 4.320 0.003 0.000 0.249 37 A C -1.164 176.203 177.584 -0.362 0.000 1.084 37 A CA -0.729 50.839 52.037 -0.781 0.000 0.781 37 A CB 0.178 18.753 19.000 -0.709 0.000 1.019 37 A HN 0.468 nan 8.150 nan 0.000 0.490 38 P HA 0.074 nan 4.420 nan 0.000 0.252 38 P C -0.140 176.911 177.300 -0.415 0.000 1.211 38 P CA 0.371 63.250 63.100 -0.368 0.000 0.824 38 P CB 0.445 32.044 31.700 -0.169 0.000 1.077 39 D N -0.052 120.175 120.400 -0.287 0.000 2.117 39 D HA -0.116 4.526 4.640 0.003 0.000 0.198 39 D C 0.134 176.409 176.300 -0.042 0.000 0.982 39 D CA 0.805 54.733 54.000 -0.120 0.000 0.828 39 D CB -0.911 39.857 40.800 -0.053 0.000 0.967 39 D HN 0.100 nan 8.370 nan 0.000 0.464 40 Y N 0.462 120.751 120.300 -0.017 0.000 3.001 40 Y HA -0.229 4.323 4.550 0.004 0.000 0.187 40 Y C -0.001 175.888 175.900 -0.019 0.000 1.462 40 Y CA -0.491 57.586 58.100 -0.039 0.000 0.936 40 Y CB -2.489 35.938 38.460 -0.056 0.000 1.337 40 Y HN -0.058 nan 8.280 nan 0.000 0.428 41 D N 0.837 121.293 120.400 0.095 0.000 2.487 41 D HA 0.114 4.755 4.640 0.003 0.000 0.243 41 D C 0.889 177.277 176.300 0.146 0.000 1.154 41 D CA 0.400 54.463 54.000 0.104 0.000 0.876 41 D CB 0.640 41.487 40.800 0.079 0.000 1.161 41 D HN 0.422 nan 8.370 nan 0.000 0.478 42 R N 1.701 122.317 120.500 0.194 0.000 2.546 42 R HA 0.079 4.421 4.340 0.003 0.000 0.320 42 R C 1.798 178.309 176.300 0.351 0.000 1.021 42 R CA 0.157 56.456 56.100 0.331 0.000 1.088 42 R CB 0.285 30.820 30.300 0.391 0.000 1.278 42 R HN 0.464 nan 8.270 nan 0.000 0.557 43 S N 0.382 116.224 115.700 0.236 0.000 2.399 43 S HA -0.263 4.209 4.470 0.003 0.000 0.231 43 S C 1.926 176.652 174.600 0.210 0.000 1.022 43 S CA 0.864 59.172 58.200 0.180 0.000 0.983 43 S CB -0.074 63.203 63.200 0.127 0.000 0.803 43 S HN 0.355 nan 8.310 nan 0.000 0.480 44 Q N -0.183 119.789 119.800 0.288 0.000 2.234 44 Q HA -0.127 4.214 4.340 0.003 0.000 0.206 44 Q C 1.801 178.075 176.000 0.458 0.000 0.980 44 Q CA 1.504 57.514 55.803 0.346 0.000 0.869 44 Q CB -0.171 28.798 28.738 0.385 0.000 0.912 44 Q HN 0.925 nan 8.270 nan 0.000 0.436 45 W N -0.120 121.268 121.300 0.147 0.000 2.526 45 W HA -0.045 4.616 4.660 0.001 0.000 0.294 45 W C 1.174 177.624 176.519 -0.115 0.000 1.181 45 W CA 0.103 57.326 57.345 -0.204 0.000 1.373 45 W CB -0.060 29.117 29.460 -0.472 0.000 1.112 45 W HN 0.040 nan 8.180 nan 0.000 0.545 46 L N 1.880 122.972 121.223 -0.218 0.000 2.263 46 L HA -0.281 4.060 4.340 0.003 0.000 0.216 46 L C 1.632 178.405 176.870 -0.162 0.000 1.111 46 L CA 1.217 55.871 54.840 -0.311 0.000 0.773 46 L CB -1.142 40.864 42.059 -0.089 0.000 0.906 46 L HN 0.087 nan 8.230 nan 0.000 0.439 47 N N -0.085 118.594 118.700 -0.035 0.000 2.571 47 N HA -0.139 4.603 4.740 0.003 0.000 0.189 47 N C 1.522 177.011 175.510 -0.035 0.000 1.154 47 N CA 0.797 53.843 53.050 -0.007 0.000 0.907 47 N CB 0.288 38.804 38.487 0.048 0.000 0.977 47 N HN 0.540 nan 8.380 nan 0.000 0.449 48 E N -0.311 119.815 120.200 -0.123 0.000 2.535 48 E HA 0.085 4.437 4.350 0.003 0.000 0.216 48 E C 1.531 177.952 176.600 -0.298 0.000 0.845 48 E CA -0.123 56.226 56.400 -0.084 0.000 1.306 48 E CB 0.312 30.088 29.700 0.126 0.000 1.291 48 E HN -0.014 nan 8.360 nan 0.000 0.635 49 K N 0.103 120.071 120.400 -0.720 0.000 2.089 49 K HA -0.154 4.167 4.320 0.003 0.000 0.210 49 K C 0.642 176.736 176.600 -0.844 0.000 1.048 49 K CA 1.672 57.197 56.287 -1.271 0.000 0.926 49 K CB -0.121 31.327 32.500 -1.753 0.000 0.714 49 K HN 0.136 nan 8.250 nan 0.000 0.448 50 F N 0.077 119.838 119.950 -0.315 0.000 2.641 50 F HA 0.214 4.742 4.527 0.002 0.000 0.302 50 F C 0.726 176.437 175.800 -0.150 0.000 1.098 50 F CA 0.041 57.922 58.000 -0.198 0.000 1.318 50 F CB 0.708 39.610 39.000 -0.164 0.000 1.035 50 F HN -0.138 nan 8.300 nan 0.000 0.551 51 K N -0.066 120.310 120.400 -0.041 0.000 2.478 51 K HA 0.339 4.661 4.320 0.003 0.000 0.205 51 K C 0.859 177.423 176.600 -0.059 0.000 1.033 51 K CA 0.124 56.394 56.287 -0.028 0.000 1.091 51 K CB 0.444 32.936 32.500 -0.013 0.000 0.844 51 K HN 0.280 nan 8.250 nan 0.000 0.507 52 L N -0.670 120.487 121.223 -0.110 0.000 2.766 52 L HA 0.261 4.603 4.340 0.003 0.000 0.242 52 L C 0.856 177.647 176.870 -0.133 0.000 1.136 52 L CA 0.009 54.763 54.840 -0.143 0.000 0.933 52 L CB 0.793 42.690 42.059 -0.269 0.000 1.241 52 L HN 0.378 nan 8.230 nan 0.000 0.522 53 G N 1.198 109.938 108.800 -0.100 0.000 2.147 53 G HA2 -0.265 3.697 3.960 0.003 0.000 0.244 53 G HA3 -0.265 3.697 3.960 0.003 0.000 0.244 53 G C 0.054 174.898 174.900 -0.093 0.000 1.005 53 G CA -0.160 44.891 45.100 -0.082 0.000 0.713 53 G HN 0.214 nan 8.290 nan 0.000 0.515 54 L N 0.487 121.640 121.223 -0.117 0.000 2.305 54 L HA 0.352 4.694 4.340 0.003 0.000 0.281 54 L C 1.328 178.131 176.870 -0.111 0.000 1.085 54 L CA -0.912 53.870 54.840 -0.097 0.000 0.813 54 L CB 0.708 42.708 42.059 -0.098 0.000 1.157 54 L HN -0.001 nan 8.230 nan 0.000 0.436 55 D N 2.483 122.804 120.400 -0.133 0.000 2.097 55 D HA -0.121 4.521 4.640 0.003 0.000 0.195 55 D C 0.169 176.108 176.300 -0.602 0.000 0.989 55 D CA 1.972 55.759 54.000 -0.355 0.000 0.827 55 D CB 0.108 40.694 40.800 -0.357 0.000 0.966 55 D HN 0.297 nan 8.370 nan 0.000 0.456 56 F N 0.725 120.682 119.950 0.012 0.000 2.453 56 F HA 0.325 4.855 4.527 0.004 0.000 0.358 56 F C -2.317 173.482 175.800 -0.002 0.000 1.129 56 F CA -2.328 55.684 58.000 0.021 0.000 1.200 56 F CB 1.387 40.406 39.000 0.031 0.000 1.431 56 F HN -0.352 nan 8.300 nan 0.000 0.503 57 P HA 0.018 nan 4.420 nan 0.000 0.261 57 P C -0.280 177.095 177.300 0.125 0.000 1.183 57 P CA 0.598 63.659 63.100 -0.065 0.000 0.761 57 P CB 0.465 31.843 31.700 -0.537 0.000 0.785 58 N N 2.378 121.249 118.700 0.285 0.000 3.046 58 N HA 0.456 5.197 4.740 0.003 0.000 0.243 58 N C -1.903 173.656 175.510 0.083 0.000 1.452 58 N CA -0.504 52.693 53.050 0.245 0.000 0.882 58 N CB 1.130 39.712 38.487 0.158 0.000 1.425 58 N HN 0.073 nan 8.380 nan 0.000 0.517 59 L N 1.860 123.000 121.223 -0.139 0.000 2.386 59 L HA 0.606 4.948 4.340 0.003 0.000 0.271 59 L C -2.064 174.837 176.870 0.052 0.000 0.993 59 L CA -1.551 53.121 54.840 -0.280 0.000 0.819 59 L CB 2.336 43.844 42.059 -0.917 0.000 1.294 59 L HN 0.422 nan 8.230 nan 0.000 0.414 60 P HA 0.199 nan 4.420 nan 0.000 0.274 60 P C -1.689 175.595 177.300 -0.027 0.000 1.237 60 P CA -0.160 62.918 63.100 -0.036 0.000 0.793 60 P CB 0.701 32.264 31.700 -0.229 0.000 0.977 61 Y N -0.178 120.092 120.300 -0.049 0.000 2.545 61 Y HA 0.778 5.329 4.550 0.002 0.000 0.348 61 Y C -1.676 174.216 175.900 -0.013 0.000 1.002 61 Y CA -1.902 56.183 58.100 -0.024 0.000 1.039 61 Y CB 1.095 39.559 38.460 0.006 0.000 1.271 61 Y HN 0.240 nan 8.280 nan 0.000 0.467 62 L N 3.818 125.186 121.223 0.242 0.000 2.409 62 L HA 0.647 4.989 4.340 0.003 0.000 0.272 62 L C -1.726 175.243 176.870 0.166 0.000 0.980 62 L CA -0.723 54.216 54.840 0.166 0.000 0.826 62 L CB 1.495 43.569 42.059 0.025 0.000 1.268 62 L HN 0.665 nan 8.230 nan 0.000 0.407 63 I N 3.624 124.315 120.570 0.202 0.000 2.359 63 I HA 0.403 4.574 4.170 0.003 0.000 0.294 63 I C -0.707 175.468 176.117 0.098 0.000 0.987 63 I CA -0.267 61.100 61.300 0.112 0.000 1.225 63 I CB 1.384 39.453 38.000 0.115 0.000 1.366 63 I HN 0.592 nan 8.210 nan 0.000 0.466 64 D N 4.871 125.315 120.400 0.074 0.000 2.381 64 D HA 0.486 5.128 4.640 0.003 0.000 0.245 64 D C 0.573 176.937 176.300 0.106 0.000 1.297 64 D CA 0.485 54.563 54.000 0.130 0.000 0.931 64 D CB 0.869 41.804 40.800 0.224 0.000 1.334 64 D HN 0.847 nan 8.370 nan 0.000 0.535 65 G N 2.774 111.606 108.800 0.053 0.000 2.596 65 G HA2 -0.379 3.583 3.960 0.003 0.000 0.304 65 G HA3 -0.379 3.583 3.960 0.003 0.000 0.304 65 G C 1.111 175.969 174.900 -0.071 0.000 1.189 65 G CA 0.987 46.082 45.100 -0.010 0.000 0.986 65 G HN 0.935 nan 8.290 nan 0.000 0.548 66 T N -1.944 112.495 114.554 -0.192 0.000 3.129 66 T HA 0.285 4.637 4.350 0.003 0.000 0.251 66 T C 0.638 175.183 174.700 -0.259 0.000 1.117 66 T CA 1.162 63.124 62.100 -0.229 0.000 1.034 66 T CB -0.135 68.573 68.868 -0.266 0.000 0.968 66 T HN 0.684 nan 8.240 nan 0.000 0.526 67 H N 2.212 121.259 119.070 -0.038 0.000 2.556 67 H HA 0.485 5.043 4.556 0.003 0.000 0.310 67 H C -0.225 175.014 175.328 -0.149 0.000 1.057 67 H CA -0.615 55.364 56.048 -0.114 0.000 1.264 67 H CB 0.821 30.470 29.762 -0.188 0.000 1.404 67 H HN 0.359 nan 8.280 nan 0.000 0.462 68 K N 4.871 125.268 120.400 -0.005 0.000 2.507 68 K HA 0.442 4.764 4.320 0.003 0.000 0.253 68 K C -0.531 176.049 176.600 -0.034 0.000 0.969 68 K CA -0.454 55.815 56.287 -0.029 0.000 0.908 68 K CB 1.624 34.102 32.500 -0.037 0.000 1.127 68 K HN 0.382 nan 8.250 nan 0.000 0.437 69 I N 1.577 122.122 120.570 -0.042 0.000 2.509 69 I HA 0.293 4.465 4.170 0.003 0.000 0.293 69 I C 0.479 176.624 176.117 0.047 0.000 1.020 69 I CA -0.568 60.708 61.300 -0.039 0.000 1.088 69 I CB 2.166 40.068 38.000 -0.164 0.000 1.267 69 I HN 0.597 nan 8.210 nan 0.000 0.430 70 T N 1.117 115.713 114.554 0.070 0.000 2.807 70 T HA 0.604 4.956 4.350 0.003 0.000 0.277 70 T C -0.868 173.860 174.700 0.047 0.000 1.006 70 T CA -0.706 61.449 62.100 0.092 0.000 1.006 70 T CB 1.563 70.516 68.868 0.141 0.000 1.274 70 T HN 0.487 nan 8.240 nan 0.000 0.569 71 Q N 0.304 120.127 119.800 0.038 0.000 2.867 71 Q HA -0.138 4.204 4.340 0.003 0.000 0.141 71 Q C 1.221 177.214 176.000 -0.011 0.000 1.519 71 Q CA 0.758 56.566 55.803 0.009 0.000 0.471 71 Q CB -1.506 27.227 28.738 -0.009 0.000 0.652 71 Q HN 1.235 nan 8.270 nan 0.000 0.319 72 S N 1.431 117.122 115.700 -0.017 0.000 2.370 72 S HA -0.208 4.263 4.470 0.003 0.000 0.226 72 S C 1.234 175.812 174.600 -0.037 0.000 1.033 72 S CA 1.504 59.679 58.200 -0.042 0.000 1.011 72 S CB 0.059 63.233 63.200 -0.044 0.000 0.852 72 S HN 0.607 nan 8.310 nan 0.000 0.457 73 N N 2.582 121.274 118.700 -0.013 0.000 2.166 73 N HA 0.059 4.801 4.740 0.003 0.000 0.186 73 N C 1.973 177.437 175.510 -0.077 0.000 1.019 73 N CA 1.524 54.567 53.050 -0.011 0.000 0.856 73 N CB -0.945 37.561 38.487 0.031 0.000 0.993 73 N HN 0.651 nan 8.380 nan 0.000 0.426 74 A N 0.973 123.760 122.820 -0.055 0.000 1.898 74 A HA -0.010 4.311 4.320 0.003 0.000 0.216 74 A C 2.317 179.863 177.584 -0.064 0.000 1.181 74 A CA 0.721 52.722 52.037 -0.060 0.000 0.620 74 A CB -0.548 18.432 19.000 -0.032 0.000 0.819 74 A HN 0.201 nan 8.150 nan 0.000 0.442 75 I N -0.348 120.186 120.570 -0.060 0.000 2.179 75 I HA -0.275 3.897 4.170 0.003 0.000 0.242 75 I C 2.415 178.493 176.117 -0.065 0.000 1.088 75 I CA 1.132 62.405 61.300 -0.045 0.000 1.357 75 I CB -0.420 37.544 38.000 -0.060 0.000 1.051 75 I HN 0.282 nan 8.210 nan 0.000 0.409 76 L N 0.276 121.412 121.223 -0.145 0.000 1.989 76 L HA -0.228 4.114 4.340 0.003 0.000 0.211 76 L C 2.796 179.389 176.870 -0.461 0.000 1.071 76 L CA 1.635 56.322 54.840 -0.257 0.000 0.749 76 L CB -0.558 41.377 42.059 -0.207 0.000 0.890 76 L HN 0.138 nan 8.230 nan 0.000 0.431 77 R N -1.467 118.694 120.500 -0.564 0.000 2.152 77 R HA -0.221 4.121 4.340 0.003 0.000 0.232 77 R C 2.209 178.359 176.300 -0.250 0.000 1.117 77 R CA 1.580 57.330 56.100 -0.582 0.000 0.981 77 R CB -0.478 29.585 30.300 -0.394 0.000 0.870 77 R HN 0.340 nan 8.270 nan 0.000 0.451 78 Y N 1.230 121.382 120.300 -0.248 0.000 2.133 78 Y HA -0.158 4.393 4.550 0.002 0.000 0.287 78 Y C 1.892 177.704 175.900 -0.147 0.000 1.134 78 Y CA 1.494 59.486 58.100 -0.179 0.000 1.133 78 Y CB -0.184 38.186 38.460 -0.150 0.000 0.987 78 Y HN -0.134 nan 8.280 nan 0.000 0.502 79 I N 0.613 121.105 120.570 -0.131 0.000 2.226 79 I HA -0.293 3.879 4.170 0.003 0.000 0.245 79 I C 2.727 178.779 176.117 -0.109 0.000 1.100 79 I CA 1.245 62.456 61.300 -0.149 0.000 1.374 79 I CB -0.908 37.050 38.000 -0.068 0.000 1.057 79 I HN 0.341 nan 8.210 nan 0.000 0.413 80 A N 0.969 123.689 122.820 -0.166 0.000 1.892 80 A HA -0.250 4.072 4.320 0.003 0.000 0.218 80 A C 2.444 179.986 177.584 -0.069 0.000 1.188 80 A CA 1.840 53.817 52.037 -0.100 0.000 0.631 80 A CB -0.662 18.254 19.000 -0.140 0.000 0.822 80 A HN 0.337 nan 8.150 nan 0.000 0.447 81 R N -0.859 119.550 120.500 -0.151 0.000 2.115 81 R HA -0.058 4.284 4.340 0.003 0.000 0.230 81 R C 2.189 178.369 176.300 -0.200 0.000 1.111 81 R CA 1.315 57.331 56.100 -0.141 0.000 0.976 81 R CB -0.216 29.988 30.300 -0.161 0.000 0.870 81 R HN 0.506 nan 8.270 nan 0.000 0.445 82 K N -0.245 119.967 120.400 -0.313 0.000 2.280 82 K HA -0.133 4.189 4.320 0.003 0.000 0.202 82 K C 0.259 176.524 176.600 -0.559 0.000 1.047 82 K CA 1.210 57.214 56.287 -0.472 0.000 0.942 82 K CB 0.128 32.262 32.500 -0.610 0.000 0.739 82 K HN 0.325 nan 8.250 nan 0.000 0.457 83 H N -1.489 117.507 119.070 -0.123 0.000 2.575 83 H HA 0.161 4.718 4.556 0.003 0.000 0.256 83 H C -0.727 174.579 175.328 -0.037 0.000 1.162 83 H CA -0.354 55.650 56.048 -0.075 0.000 0.969 83 H CB 0.461 30.180 29.762 -0.071 0.000 1.796 83 H HN 0.113 nan 8.280 nan 0.000 0.607 84 N N 1.194 119.908 118.700 0.024 0.000 2.725 84 N HA -0.182 4.560 4.740 0.003 0.000 0.251 84 N C -0.765 174.786 175.510 0.068 0.000 1.031 84 N CA 0.313 53.383 53.050 0.034 0.000 0.720 84 N CB -1.036 37.468 38.487 0.029 0.000 0.930 84 N HN 0.538 nan 8.380 nan 0.000 0.543 85 L N -0.760 120.512 121.223 0.081 0.000 3.094 85 L HA 0.354 4.696 4.340 0.003 0.000 0.254 85 L C -0.268 176.704 176.870 0.171 0.000 1.298 85 L CA -0.439 54.463 54.840 0.103 0.000 1.050 85 L CB 0.168 42.273 42.059 0.076 0.000 1.420 85 L HN 0.291 nan 8.230 nan 0.000 0.548 86 C N -0.856 118.536 119.300 0.154 0.000 2.771 86 C HA 0.693 5.155 4.460 0.003 0.000 0.333 86 C C 1.138 176.200 174.990 0.121 0.000 1.267 86 C CA -1.049 58.090 59.018 0.201 0.000 1.721 86 C CB 1.410 29.269 27.740 0.198 0.000 2.222 86 C HN 0.533 nan 8.230 nan 0.000 0.485 87 G N 0.776 109.643 108.800 0.112 0.000 2.340 87 G HA2 0.275 4.236 3.960 0.003 0.000 0.245 87 G HA3 0.275 4.236 3.960 0.003 0.000 0.245 87 G C 0.310 175.257 174.900 0.079 0.000 1.294 87 G CA 0.160 45.313 45.100 0.087 0.000 0.896 87 G HN 0.903 nan 8.290 nan 0.000 0.522 88 E N 0.919 121.160 120.200 0.068 0.000 2.057 88 E HA -0.007 4.344 4.350 0.003 0.000 0.190 88 E C 1.935 178.565 176.600 0.049 0.000 0.969 88 E CA 0.756 57.189 56.400 0.055 0.000 0.812 88 E CB 0.128 29.858 29.700 0.050 0.000 0.777 88 E HN 0.584 nan 8.360 nan 0.000 0.455 89 S N 0.557 116.287 115.700 0.049 0.000 2.655 89 S HA 0.072 4.544 4.470 0.003 0.000 0.265 89 S C 1.071 175.699 174.600 0.046 0.000 1.240 89 S CA -0.516 57.709 58.200 0.043 0.000 0.986 89 S CB 1.855 65.079 63.200 0.039 0.000 0.985 89 S HN 0.023 nan 8.310 nan 0.000 0.562 90 E N 1.063 121.287 120.200 0.040 0.000 2.058 90 E HA -0.182 4.170 4.350 0.003 0.000 0.194 90 E C 1.922 178.550 176.600 0.046 0.000 0.997 90 E CA 1.916 58.340 56.400 0.040 0.000 0.801 90 E CB -0.359 29.361 29.700 0.032 0.000 0.746 90 E HN 0.755 nan 8.360 nan 0.000 0.450 91 K N 0.033 120.459 120.400 0.043 0.000 2.147 91 K HA -0.182 4.139 4.320 0.003 0.000 0.205 91 K C 1.995 178.635 176.600 0.066 0.000 1.049 91 K CA 1.609 57.925 56.287 0.048 0.000 0.936 91 K CB -0.064 32.457 32.500 0.034 0.000 0.722 91 K HN 0.186 nan 8.250 nan 0.000 0.446 92 E N 0.162 120.402 120.200 0.066 0.000 2.107 92 E HA -0.160 4.192 4.350 0.003 0.000 0.191 92 E C 2.137 178.790 176.600 0.089 0.000 0.982 92 E CA 0.904 57.353 56.400 0.083 0.000 0.809 92 E CB 0.139 29.884 29.700 0.076 0.000 0.756 92 E HN 0.363 nan 8.360 nan 0.000 0.459 93 Q N 0.292 120.139 119.800 0.078 0.000 2.124 93 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 93 Q C 2.173 178.220 176.000 0.079 0.000 0.977 93 Q CA 1.010 56.860 55.803 0.079 0.000 0.850 93 Q CB -0.014 28.765 28.738 0.069 0.000 0.901 93 Q HN 0.327 nan 8.270 nan 0.000 0.429 94 I N 0.233 120.849 120.570 0.077 0.000 2.179 94 I HA -0.298 3.874 4.170 0.003 0.000 0.242 94 I C 2.285 178.461 176.117 0.098 0.000 1.088 94 I CA 1.258 62.604 61.300 0.076 0.000 1.357 94 I CB -0.138 37.904 38.000 0.071 0.000 1.051 94 I HN 0.118 nan 8.210 nan 0.000 0.409 95 R N 0.371 120.960 120.500 0.148 0.000 2.081 95 R HA -0.217 4.125 4.340 0.003 0.000 0.235 95 R C 2.206 178.591 176.300 0.141 0.000 1.131 95 R CA 1.578 57.822 56.100 0.239 0.000 0.960 95 R CB -0.413 30.113 30.300 0.378 0.000 0.856 95 R HN 0.405 nan 8.270 nan 0.000 0.436 96 E N 0.958 121.218 120.200 0.100 0.000 2.049 96 E HA -0.244 4.108 4.350 0.003 0.000 0.198 96 E C 1.151 177.770 176.600 0.032 0.000 1.007 96 E CA 1.920 58.335 56.400 0.026 0.000 0.809 96 E CB 0.055 29.774 29.700 0.033 0.000 0.749 96 E HN 0.252 nan 8.360 nan 0.000 0.450 97 D N 0.159 120.594 120.400 0.058 0.000 2.117 97 D HA -0.122 4.520 4.640 0.003 0.000 0.198 97 D C 2.116 178.425 176.300 0.015 0.000 0.982 97 D CA 0.950 54.984 54.000 0.055 0.000 0.828 97 D CB -0.207 40.626 40.800 0.055 0.000 0.967 97 D HN 0.333 nan 8.370 nan 0.000 0.464 98 I N 0.603 121.166 120.570 -0.012 0.000 2.226 98 I HA -0.220 3.952 4.170 0.003 0.000 0.245 98 I C 2.430 178.458 176.117 -0.150 0.000 1.100 98 I CA 0.707 61.959 61.300 -0.080 0.000 1.374 98 I CB -0.116 37.825 38.000 -0.099 0.000 1.057 98 I HN -0.041 nan 8.210 nan 0.000 0.413 99 L N 0.302 121.433 121.223 -0.153 0.000 2.056 99 L HA -0.205 4.137 4.340 0.003 0.000 0.207 99 L C 2.676 179.533 176.870 -0.023 0.000 1.078 99 L CA 1.419 56.135 54.840 -0.207 0.000 0.749 99 L CB -0.624 41.362 42.059 -0.122 0.000 0.901 99 L HN 0.336 nan 8.230 nan 0.000 0.433 100 E N 0.482 120.710 120.200 0.045 0.000 2.085 100 E HA -0.240 4.112 4.350 0.003 0.000 0.194 100 E C 1.771 178.430 176.600 0.098 0.000 0.994 100 E CA 1.398 57.873 56.400 0.125 0.000 0.801 100 E CB 0.034 29.834 29.700 0.168 0.000 0.743 100 E HN 0.527 nan 8.360 nan 0.000 0.453 101 N N -0.044 118.676 118.700 0.034 0.000 2.207 101 N HA -0.114 4.628 4.740 0.003 0.000 0.182 101 N C 1.953 177.453 175.510 -0.017 0.000 1.020 101 N CA 0.655 53.712 53.050 0.013 0.000 0.858 101 N CB -0.095 38.388 38.487 -0.007 0.000 0.991 101 N HN 0.238 nan 8.380 nan 0.000 0.427 102 Q N 0.539 120.283 119.800 -0.093 0.000 2.030 102 Q HA -0.085 4.257 4.340 0.003 0.000 0.204 102 Q C 1.955 177.917 176.000 -0.065 0.000 0.986 102 Q CA 1.233 56.938 55.803 -0.163 0.000 0.843 102 Q CB -0.488 28.038 28.738 -0.353 0.000 0.904 102 Q HN 0.318 nan 8.270 nan 0.000 0.420 103 F N 0.250 120.208 119.950 0.013 0.000 2.171 103 F HA -0.199 4.330 4.527 0.003 0.000 0.300 103 F C 2.385 178.185 175.800 0.001 0.000 1.090 103 F CA 1.098 59.087 58.000 -0.018 0.000 1.293 103 F CB -0.575 38.333 39.000 -0.154 0.000 1.013 103 F HN 0.121 nan 8.300 nan 0.000 0.486 104 M N 0.545 120.255 119.600 0.183 0.000 2.080 104 M HA -0.214 4.268 4.480 0.003 0.000 0.260 104 M C 1.671 178.026 176.300 0.091 0.000 1.068 104 M CA 1.774 57.144 55.300 0.117 0.000 1.109 104 M CB -0.814 31.836 32.600 0.083 0.000 1.342 104 M HN -0.067 nan 8.290 nan 0.000 0.405 105 D N -0.666 119.772 120.400 0.062 0.000 2.123 105 D HA -0.124 4.518 4.640 0.003 0.000 0.196 105 D C 2.045 178.388 176.300 0.071 0.000 0.992 105 D CA 1.709 55.732 54.000 0.040 0.000 0.833 105 D CB -0.323 40.473 40.800 -0.006 0.000 0.954 105 D HN 0.366 nan 8.370 nan 0.000 0.455 106 S N -0.066 115.701 115.700 0.113 0.000 2.368 106 S HA -0.156 4.315 4.470 0.003 0.000 0.225 106 S C 1.866 176.565 174.600 0.165 0.000 1.030 106 S CA 0.802 59.101 58.200 0.165 0.000 0.999 106 S CB -0.001 63.358 63.200 0.265 0.000 0.844 106 S HN 0.254 nan 8.310 nan 0.000 0.459 107 R N 0.858 121.452 120.500 0.157 0.000 2.083 107 R HA -0.072 4.270 4.340 0.003 0.000 0.237 107 R C 2.306 178.684 176.300 0.131 0.000 1.137 107 R CA 1.645 57.833 56.100 0.146 0.000 0.951 107 R CB -0.319 30.063 30.300 0.136 0.000 0.851 107 R HN 0.380 nan 8.270 nan 0.000 0.434 108 M N 0.211 119.868 119.600 0.095 0.000 2.159 108 M HA -0.188 4.293 4.480 0.003 0.000 0.263 108 M C 2.324 178.636 176.300 0.020 0.000 1.063 108 M CA 1.770 57.103 55.300 0.054 0.000 1.110 108 M CB -0.151 32.470 32.600 0.034 0.000 1.374 108 M HN 0.258 nan 8.290 nan 0.000 0.411 109 Q N 0.067 119.891 119.800 0.041 0.000 2.124 109 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 109 Q C 2.013 177.933 176.000 -0.133 0.000 0.977 109 Q CA 1.206 57.025 55.803 0.026 0.000 0.850 109 Q CB -0.208 28.619 28.738 0.148 0.000 0.901 109 Q HN 0.361 nan 8.270 nan 0.000 0.429 110 L N 0.212 121.358 121.223 -0.129 0.000 2.056 110 L HA -0.063 4.279 4.340 0.003 0.000 0.207 110 L C 2.065 178.774 176.870 -0.267 0.000 1.078 110 L CA 1.947 56.562 54.840 -0.376 0.000 0.749 110 L CB -0.718 41.268 42.059 -0.122 0.000 0.901 110 L HN 0.116 nan 8.230 nan 0.000 0.433 111 A N -0.654 122.102 122.820 -0.106 0.000 1.873 111 A HA -0.225 4.097 4.320 0.003 0.000 0.215 111 A C 2.421 179.917 177.584 -0.146 0.000 1.186 111 A CA 1.737 53.613 52.037 -0.269 0.000 0.616 111 A CB -0.648 18.317 19.000 -0.058 0.000 0.823 111 A HN 0.448 nan 8.150 nan 0.000 0.442 112 K N -0.717 119.622 120.400 -0.103 0.000 2.059 112 K HA -0.235 4.087 4.320 0.003 0.000 0.212 112 K C 1.932 178.493 176.600 -0.065 0.000 1.050 112 K CA 1.980 58.224 56.287 -0.071 0.000 0.927 112 K CB -0.368 32.095 32.500 -0.061 0.000 0.714 112 K HN 0.368 nan 8.250 nan 0.000 0.447 113 L N 0.975 122.109 121.223 -0.148 0.000 1.994 113 L HA -0.182 4.160 4.340 0.003 0.000 0.208 113 L C 2.209 179.115 176.870 0.059 0.000 1.071 113 L CA 1.739 56.520 54.840 -0.098 0.000 0.745 113 L CB -0.622 41.233 42.059 -0.340 0.000 0.892 113 L HN 0.268 nan 8.230 nan 0.000 0.431 114 C N -1.127 118.109 119.300 -0.107 0.000 2.491 114 C HA -0.047 4.415 4.460 0.003 0.000 0.277 114 C C 2.072 176.836 174.990 -0.377 0.000 1.455 114 C CA 0.231 59.131 59.018 -0.196 0.000 1.758 114 C CB -1.594 25.983 27.740 -0.272 0.000 1.745 114 C HN 0.590 nan 8.230 nan 0.000 0.558 115 Y N -0.814 119.343 120.300 -0.238 0.000 2.462 115 Y HA 0.195 4.747 4.550 0.004 0.000 0.253 115 Y C 1.145 176.988 175.900 -0.096 0.000 1.095 115 Y CA 0.102 58.079 58.100 -0.205 0.000 1.283 115 Y CB -0.014 38.294 38.460 -0.254 0.000 1.138 115 Y HN 0.162 nan 8.280 nan 0.000 0.522 116 D N 1.194 121.652 120.400 0.096 0.000 2.424 116 D HA 0.011 4.653 4.640 0.003 0.000 0.244 116 D C -1.822 174.542 176.300 0.107 0.000 1.134 116 D CA -1.438 52.614 54.000 0.087 0.000 0.881 116 D CB 1.696 42.541 40.800 0.075 0.000 1.191 116 D HN 0.037 nan 8.370 nan 0.000 0.445 117 P HA -0.101 nan 4.420 nan 0.000 0.217 117 P C 0.288 177.660 177.300 0.119 0.000 1.148 117 P CA 0.930 64.085 63.100 0.091 0.000 0.828 117 P CB 0.279 32.019 31.700 0.068 0.000 0.783 118 D N -1.988 118.476 120.400 0.107 0.000 2.413 118 D HA 0.040 4.682 4.640 0.003 0.000 0.237 118 D C 1.193 177.567 176.300 0.123 0.000 1.171 118 D CA -0.305 53.752 54.000 0.094 0.000 0.839 118 D CB -0.736 40.096 40.800 0.052 0.000 0.950 118 D HN -0.003 nan 8.370 nan 0.000 0.499 119 F N 2.425 122.391 119.950 0.026 0.000 2.054 119 F HA -0.354 4.175 4.527 0.002 0.000 0.294 119 F C 2.017 177.844 175.800 0.044 0.000 1.126 119 F CA 1.875 59.896 58.000 0.035 0.000 1.226 119 F CB 0.085 39.123 39.000 0.064 0.000 0.947 119 F HN -0.032 nan 8.300 nan 0.000 0.509 120 E N 0.286 120.459 120.200 -0.045 0.000 2.118 120 E HA -0.222 4.130 4.350 0.003 0.000 0.195 120 E C 2.396 178.915 176.600 -0.136 0.000 0.992 120 E CA 1.954 58.251 56.400 -0.173 0.000 0.804 120 E CB -0.746 28.966 29.700 0.019 0.000 0.741 120 E HN 0.625 nan 8.360 nan 0.000 0.458 121 K N 0.877 121.243 120.400 -0.057 0.000 2.155 121 K HA 0.018 4.340 4.320 0.003 0.000 0.203 121 K C 2.201 178.770 176.600 -0.051 0.000 1.052 121 K CA 0.918 57.182 56.287 -0.037 0.000 0.948 121 K CB -0.520 31.979 32.500 -0.003 0.000 0.728 121 K HN 0.108 nan 8.250 nan 0.000 0.448 122 L N -0.699 120.481 121.223 -0.071 0.000 2.556 122 L HA 0.148 4.490 4.340 0.003 0.000 0.226 122 L C 2.574 179.396 176.870 -0.080 0.000 1.089 122 L CA 0.267 55.075 54.840 -0.053 0.000 0.864 122 L CB 0.245 42.290 42.059 -0.023 0.000 1.067 122 L HN 0.321 nan 8.230 nan 0.000 0.477 123 K N 1.454 121.729 120.400 -0.209 0.000 2.034 123 K HA -0.192 4.130 4.320 0.003 0.000 0.214 123 K C -0.592 175.993 176.600 -0.024 0.000 1.051 123 K CA 2.036 58.194 56.287 -0.216 0.000 0.931 123 K CB -0.737 31.458 32.500 -0.509 0.000 0.715 123 K HN 0.162 nan 8.250 nan 0.000 0.446 124 P HA -0.139 nan 4.420 nan 0.000 0.222 124 P C 0.249 177.562 177.300 0.021 0.000 1.147 124 P CA 1.399 64.496 63.100 -0.005 0.000 0.790 124 P CB 0.033 31.719 31.700 -0.023 0.000 0.780 125 E N -1.375 118.841 120.200 0.028 0.000 2.208 125 E HA -0.175 4.177 4.350 0.003 0.000 0.193 125 E C 1.982 178.623 176.600 0.069 0.000 0.988 125 E CA 0.693 57.114 56.400 0.035 0.000 0.828 125 E CB -0.500 29.216 29.700 0.027 0.000 0.763 125 E HN 0.292 nan 8.360 nan 0.000 0.478 126 Y N 0.830 121.109 120.300 -0.035 0.000 2.243 126 Y HA -0.109 4.443 4.550 0.002 0.000 0.293 126 Y C 1.777 177.673 175.900 -0.005 0.000 1.124 126 Y CA 0.827 58.906 58.100 -0.035 0.000 1.159 126 Y CB 0.071 38.490 38.460 -0.069 0.000 1.008 126 Y HN -0.060 nan 8.280 nan 0.000 0.527 127 L N 0.672 121.922 121.223 0.044 0.000 2.201 127 L HA -0.164 4.178 4.340 0.003 0.000 0.212 127 L C 2.434 179.275 176.870 -0.049 0.000 1.105 127 L CA 1.406 56.241 54.840 -0.009 0.000 0.775 127 L CB -1.094 41.013 42.059 0.080 0.000 0.913 127 L HN 0.311 nan 8.230 nan 0.000 0.440 128 Q N -0.808 118.971 119.800 -0.036 0.000 2.050 128 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 128 Q C 2.152 178.115 176.000 -0.062 0.000 0.980 128 Q CA 1.897 57.678 55.803 -0.036 0.000 0.840 128 Q CB -0.037 28.688 28.738 -0.022 0.000 0.898 128 Q HN 0.562 nan 8.270 nan 0.000 0.424 129 A N 0.083 122.838 122.820 -0.109 0.000 2.081 129 A HA -0.053 4.269 4.320 0.003 0.000 0.214 129 A C 1.901 179.379 177.584 -0.177 0.000 1.158 129 A CA 0.214 52.175 52.037 -0.127 0.000 0.724 129 A CB -0.253 18.674 19.000 -0.121 0.000 0.826 129 A HN 0.324 nan 8.150 nan 0.000 0.463 130 L N 0.803 121.866 121.223 -0.265 0.000 2.013 130 L HA -0.071 4.271 4.340 0.003 0.000 0.212 130 L C -0.802 176.026 176.870 -0.070 0.000 1.073 130 L CA 2.467 57.151 54.840 -0.261 0.000 0.753 130 L CB -1.196 40.671 42.059 -0.320 0.000 0.890 130 L HN 0.152 nan 8.230 nan 0.000 0.432 131 P HA -0.191 nan 4.420 nan 0.000 0.215 131 P C 1.450 178.804 177.300 0.089 0.000 1.157 131 P CA 1.396 64.594 63.100 0.162 0.000 0.868 131 P CB 0.019 31.807 31.700 0.147 0.000 0.788 132 E N -0.773 119.430 120.200 0.004 0.000 2.153 132 E HA -0.179 4.172 4.350 0.003 0.000 0.194 132 E C 1.945 178.463 176.600 -0.136 0.000 0.988 132 E CA 1.130 57.501 56.400 -0.049 0.000 0.811 132 E CB -1.032 28.637 29.700 -0.053 0.000 0.746 132 E HN 0.099 nan 8.360 nan 0.000 0.466 133 M N -0.382 119.127 119.600 -0.151 0.000 2.059 133 M HA -0.181 4.300 4.480 0.003 0.000 0.259 133 M C 2.013 178.172 176.300 -0.236 0.000 1.072 133 M CA 1.593 56.768 55.300 -0.209 0.000 1.117 133 M CB -0.222 32.294 32.600 -0.141 0.000 1.320 133 M HN 0.198 nan 8.290 nan 0.000 0.408 134 L N 0.033 121.167 121.223 -0.149 0.000 2.083 134 L HA -0.228 4.114 4.340 0.003 0.000 0.209 134 L C 2.542 179.034 176.870 -0.630 0.000 1.083 134 L CA 1.322 56.034 54.840 -0.213 0.000 0.752 134 L CB -0.815 41.112 42.059 -0.221 0.000 0.899 134 L HN 0.385 nan 8.230 nan 0.000 0.433 135 K N 0.337 120.301 120.400 -0.726 0.000 2.044 135 K HA -0.246 4.076 4.320 0.003 0.000 0.210 135 K C 2.136 178.560 176.600 -0.292 0.000 1.049 135 K CA 1.539 57.481 56.287 -0.575 0.000 0.927 135 K CB -0.072 32.361 32.500 -0.111 0.000 0.713 135 K HN 0.050 nan 8.250 nan 0.000 0.443 136 L N 0.485 121.545 121.223 -0.273 0.000 2.012 136 L HA -0.182 4.160 4.340 0.003 0.000 0.210 136 L C 2.216 178.974 176.870 -0.187 0.000 1.073 136 L CA 1.702 56.390 54.840 -0.253 0.000 0.748 136 L CB -1.043 40.785 42.059 -0.386 0.000 0.891 136 L HN 0.244 nan 8.230 nan 0.000 0.431 137 Y N -0.931 119.275 120.300 -0.155 0.000 2.165 137 Y HA -0.242 4.309 4.550 0.002 0.000 0.286 137 Y C 3.013 178.973 175.900 0.100 0.000 1.155 137 Y CA 1.518 59.598 58.100 -0.033 0.000 1.164 137 Y CB -1.142 37.285 38.460 -0.054 0.000 0.978 137 Y HN 0.236 nan 8.280 nan 0.000 0.513 138 S N -0.274 115.474 115.700 0.081 0.000 2.356 138 S HA -0.248 4.223 4.470 0.003 0.000 0.223 138 S C 1.933 176.575 174.600 0.069 0.000 1.032 138 S CA 1.571 59.793 58.200 0.037 0.000 1.005 138 S CB -0.336 62.809 63.200 -0.092 0.000 0.867 138 S HN 0.575 nan 8.310 nan 0.000 0.449 139 Q N -0.944 118.889 119.800 0.056 0.000 2.197 139 Q HA -0.151 4.191 4.340 0.003 0.000 0.207 139 Q C 1.800 177.856 176.000 0.094 0.000 0.984 139 Q CA 1.815 57.656 55.803 0.063 0.000 0.869 139 Q CB -0.286 28.481 28.738 0.048 0.000 0.906 139 Q HN 0.742 nan 8.270 nan 0.000 0.426 140 F N 0.127 120.087 119.950 0.018 0.000 2.270 140 F HA -0.072 4.457 4.527 0.003 0.000 0.295 140 F C 1.822 177.638 175.800 0.027 0.000 1.087 140 F CA 0.324 58.354 58.000 0.050 0.000 1.365 140 F CB 0.060 39.128 39.000 0.113 0.000 1.056 140 F HN -0.004 nan 8.300 nan 0.000 0.506 141 L N 0.454 121.747 121.223 0.116 0.000 2.017 141 L HA 0.107 4.448 4.340 0.003 0.000 0.208 141 L C 1.903 178.664 176.870 -0.182 0.000 1.073 141 L CA 1.779 56.480 54.840 -0.232 0.000 0.745 141 L CB -1.238 40.534 42.059 -0.480 0.000 0.894 141 L HN 0.451 nan 8.230 nan 0.000 0.432 142 G N -1.525 107.215 108.800 -0.099 0.000 2.629 142 G HA2 -0.524 3.438 3.960 0.003 0.000 0.313 142 G HA3 -0.524 3.438 3.960 0.003 0.000 0.313 142 G C 0.912 175.760 174.900 -0.088 0.000 1.217 142 G CA 1.442 46.494 45.100 -0.081 0.000 0.994 142 G HN 0.658 nan 8.290 nan 0.000 0.549 143 K N 0.281 120.626 120.400 -0.091 0.000 2.358 143 K HA 0.512 4.834 4.320 0.003 0.000 0.197 143 K C 1.162 177.697 176.600 -0.109 0.000 1.025 143 K CA 1.501 57.737 56.287 -0.084 0.000 1.104 143 K CB -0.013 32.449 32.500 -0.062 0.000 0.855 143 K HN 0.824 nan 8.250 nan 0.000 0.531 144 Q N 0.857 120.577 119.800 -0.134 0.000 2.364 144 Q HA 0.087 4.429 4.340 0.003 0.000 0.267 144 Q C -1.458 174.419 176.000 -0.205 0.000 0.999 144 Q CA -1.460 54.260 55.803 -0.139 0.000 0.886 144 Q CB 1.203 29.866 28.738 -0.125 0.000 1.243 144 Q HN 0.165 nan 8.270 nan 0.000 0.415 145 P HA -0.100 nan 4.420 nan 0.000 0.225 145 P C -0.787 176.039 177.300 -0.791 0.000 1.156 145 P CA 1.094 63.839 63.100 -0.592 0.000 0.787 145 P CB 0.335 31.631 31.700 -0.673 0.000 0.802 146 W N -2.878 118.460 121.300 0.064 0.000 3.047 146 W HA 0.403 5.065 4.660 0.003 0.000 0.341 146 W C 0.756 177.293 176.519 0.029 0.000 1.225 146 W CA -0.926 56.511 57.345 0.153 0.000 1.150 146 W CB 0.060 29.642 29.460 0.204 0.000 1.470 146 W HN -0.374 nan 8.180 nan 0.000 0.578 147 F N 0.759 120.954 119.950 0.409 0.000 2.365 147 F HA -0.001 4.528 4.527 0.004 0.000 0.300 147 F C 1.694 177.647 175.800 0.256 0.000 1.090 147 F CA 1.234 59.401 58.000 0.278 0.000 1.408 147 F CB 0.022 39.170 39.000 0.247 0.000 1.060 147 F HN 0.070 nan 8.300 nan 0.000 0.534 148 L N -1.036 120.411 121.223 0.373 0.000 2.700 148 L HA 0.373 4.715 4.340 0.003 0.000 0.234 148 L C 1.160 178.137 176.870 0.178 0.000 1.156 148 L CA 0.385 55.369 54.840 0.239 0.000 0.946 148 L CB -0.572 41.599 42.059 0.187 0.000 1.216 148 L HN 0.329 nan 8.230 nan 0.000 0.493 149 G N 0.528 109.441 108.800 0.188 0.000 2.715 149 G HA2 -0.249 3.713 3.960 0.003 0.000 0.221 149 G HA3 -0.249 3.713 3.960 0.003 0.000 0.221 149 G C 0.005 175.036 174.900 0.219 0.000 1.204 149 G CA 0.016 45.194 45.100 0.131 0.000 1.063 149 G HN 0.116 nan 8.290 nan 0.000 0.586 150 D N 1.095 121.608 120.400 0.188 0.000 2.317 150 D HA 0.083 4.725 4.640 0.003 0.000 0.211 150 D C 1.158 177.681 176.300 0.371 0.000 0.966 150 D CA 1.010 55.148 54.000 0.230 0.000 0.876 150 D CB 0.209 41.089 40.800 0.134 0.000 0.927 150 D HN 0.446 nan 8.370 nan 0.000 0.519 151 K N 1.413 121.986 120.400 0.289 0.000 2.263 151 K HA 0.211 4.533 4.320 0.003 0.000 0.272 151 K C -0.144 176.495 176.600 0.065 0.000 1.033 151 K CA -0.535 55.861 56.287 0.180 0.000 0.884 151 K CB 1.076 33.644 32.500 0.113 0.000 1.107 151 K HN -0.062 nan 8.250 nan 0.000 0.460 152 I N 4.906 125.271 120.570 -0.343 0.000 2.741 152 I HA -0.081 4.091 4.170 0.003 0.000 0.288 152 I C -0.074 175.928 176.117 -0.192 0.000 1.192 152 I CA 1.067 61.986 61.300 -0.635 0.000 1.426 152 I CB 0.371 37.568 38.000 -1.339 0.000 1.367 152 I HN 0.819 nan 8.210 nan 0.000 0.563 153 T N 3.251 117.764 114.554 -0.069 0.000 2.812 153 T HA 0.262 4.613 4.350 0.003 0.000 0.294 153 T C 0.686 175.440 174.700 0.090 0.000 1.159 153 T CA -0.553 61.563 62.100 0.027 0.000 1.008 153 T CB 0.977 69.851 68.868 0.010 0.000 1.289 153 T HN 0.533 nan 8.240 nan 0.000 0.514 154 F N 1.535 121.507 119.950 0.037 0.000 2.147 154 F HA -0.173 4.355 4.527 0.001 0.000 0.301 154 F C 2.058 177.944 175.800 0.143 0.000 1.084 154 F CA 1.784 59.798 58.000 0.023 0.000 1.268 154 F CB -1.447 37.503 39.000 -0.083 0.000 1.009 154 F HN 0.378 nan 8.300 nan 0.000 0.486 155 V N -1.133 118.439 119.914 -0.571 0.000 2.568 155 V HA -0.260 3.862 4.120 0.003 0.000 0.253 155 V C 1.905 177.955 176.094 -0.074 0.000 1.072 155 V CA 2.110 64.220 62.300 -0.317 0.000 1.084 155 V CB -1.053 30.608 31.823 -0.270 0.000 0.676 155 V HN 0.397 nan 8.190 nan 0.000 0.469 156 D N 0.486 120.975 120.400 0.147 0.000 2.144 156 D HA -0.140 4.502 4.640 0.003 0.000 0.199 156 D C 1.952 178.296 176.300 0.073 0.000 0.984 156 D CA 1.708 55.902 54.000 0.322 0.000 0.834 156 D CB -0.254 40.777 40.800 0.384 0.000 0.955 156 D HN 0.576 nan 8.370 nan 0.000 0.465 157 F N 1.015 120.937 119.950 -0.046 0.000 2.186 157 F HA -0.001 4.527 4.527 0.003 0.000 0.299 157 F C 2.472 178.172 175.800 -0.166 0.000 1.090 157 F CA 0.313 58.248 58.000 -0.109 0.000 1.307 157 F CB -0.594 38.420 39.000 0.023 0.000 1.019 157 F HN -0.094 nan 8.300 nan 0.000 0.489 158 I N -0.122 120.448 120.570 -0.001 0.000 2.226 158 I HA -0.306 3.866 4.170 0.003 0.000 0.245 158 I C 2.648 178.372 176.117 -0.655 0.000 1.100 158 I CA 1.234 62.403 61.300 -0.218 0.000 1.374 158 I CB -0.844 37.060 38.000 -0.160 0.000 1.057 158 I HN 0.096 nan 8.210 nan 0.000 0.413 159 A N 0.322 122.588 122.820 -0.923 0.000 1.908 159 A HA -0.292 4.029 4.320 0.003 0.000 0.218 159 A C 2.323 179.572 177.584 -0.558 0.000 1.181 159 A CA 1.810 53.019 52.037 -1.380 0.000 0.627 159 A CB -1.079 17.224 19.000 -1.163 0.000 0.818 159 A HN 0.544 nan 8.150 nan 0.000 0.445 160 Y N 0.942 121.030 120.300 -0.353 0.000 2.114 160 Y HA -0.225 4.327 4.550 0.003 0.000 0.284 160 Y C 2.069 177.837 175.900 -0.219 0.000 1.143 160 Y CA 2.107 60.019 58.100 -0.313 0.000 1.135 160 Y CB -0.648 37.129 38.460 -1.139 0.000 0.980 160 Y HN 0.439 nan 8.280 nan 0.000 0.499 161 D N -0.331 119.890 120.400 -0.298 0.000 2.103 161 D HA -0.216 4.426 4.640 0.003 0.000 0.190 161 D C 2.174 178.344 176.300 -0.217 0.000 0.997 161 D CA 2.357 56.260 54.000 -0.161 0.000 0.833 161 D CB -0.439 40.386 40.800 0.042 0.000 0.961 161 D HN 0.245 nan 8.370 nan 0.000 0.447 162 V N 0.085 119.846 119.914 -0.254 0.000 2.343 162 V HA -0.209 3.913 4.120 0.003 0.000 0.247 162 V C 2.489 178.498 176.094 -0.140 0.000 1.051 162 V CA 1.115 63.312 62.300 -0.172 0.000 1.036 162 V CB -0.452 31.265 31.823 -0.177 0.000 0.654 162 V HN 0.263 nan 8.190 nan 0.000 0.451 163 L N -0.235 120.859 121.223 -0.215 0.000 2.027 163 L HA -0.095 4.247 4.340 0.003 0.000 0.206 163 L C 2.530 179.356 176.870 -0.074 0.000 1.074 163 L CA 1.787 56.568 54.840 -0.099 0.000 0.745 163 L CB -1.145 40.887 42.059 -0.044 0.000 0.898 163 L HN 0.360 nan 8.230 nan 0.000 0.433 164 E N 0.425 120.491 120.200 -0.223 0.000 2.106 164 E HA -0.221 4.131 4.350 0.003 0.000 0.192 164 E C 2.275 178.832 176.600 -0.071 0.000 0.984 164 E CA 0.962 57.235 56.400 -0.211 0.000 0.806 164 E CB 0.124 29.474 29.700 -0.584 0.000 0.750 164 E HN 0.575 nan 8.360 nan 0.000 0.458 165 R N 0.105 120.560 120.500 -0.075 0.000 2.148 165 R HA 0.021 4.363 4.340 0.003 0.000 0.223 165 R C 1.785 178.158 176.300 0.121 0.000 1.088 165 R CA 1.148 57.261 56.100 0.020 0.000 0.985 165 R CB -0.372 29.907 30.300 -0.034 0.000 0.880 165 R HN 0.027 nan 8.270 nan 0.000 0.451 166 N N 1.084 119.843 118.700 0.098 0.000 2.270 166 N HA -0.171 4.571 4.740 0.003 0.000 0.181 166 N C 1.672 177.307 175.510 0.207 0.000 1.016 166 N CA 1.184 54.333 53.050 0.166 0.000 0.870 166 N CB 0.012 38.580 38.487 0.135 0.000 0.979 166 N HN 0.483 nan 8.380 nan 0.000 0.431 167 Q N 0.717 120.607 119.800 0.151 0.000 2.119 167 Q HA -0.040 4.302 4.340 0.003 0.000 0.201 167 Q C 1.932 178.039 176.000 0.179 0.000 0.972 167 Q CA 0.872 56.765 55.803 0.151 0.000 0.847 167 Q CB 0.287 29.094 28.738 0.116 0.000 0.903 167 Q HN 0.068 nan 8.270 nan 0.000 0.433 168 V N 0.495 120.533 119.914 0.208 0.000 2.427 168 V HA -0.218 3.904 4.120 0.003 0.000 0.248 168 V C 1.850 178.186 176.094 0.405 0.000 1.051 168 V CA 1.616 64.083 62.300 0.279 0.000 1.048 168 V CB -0.627 31.365 31.823 0.281 0.000 0.666 168 V HN 0.375 nan 8.190 nan 0.000 0.456 169 F N 1.317 121.373 119.950 0.177 0.000 2.039 169 F HA -0.022 4.507 4.527 0.004 0.000 0.294 169 F C 1.479 177.294 175.800 0.024 0.000 1.130 169 F CA 1.725 59.683 58.000 -0.070 0.000 1.189 169 F CB 0.205 39.044 39.000 -0.269 0.000 0.983 169 F HN 0.170 nan 8.300 nan 0.000 0.471 170 E N 0.461 120.788 120.200 0.211 0.000 2.149 170 E HA 0.288 4.640 4.350 0.003 0.000 0.255 170 E C -2.256 174.417 176.600 0.122 0.000 0.888 170 E CA -2.898 53.570 56.400 0.112 0.000 0.742 170 E CB 1.282 31.084 29.700 0.170 0.000 1.164 170 E HN -0.026 nan 8.360 nan 0.000 0.422 171 P HA -0.144 nan 4.420 nan 0.000 0.218 171 P C 0.631 177.983 177.300 0.086 0.000 1.148 171 P CA 1.314 64.470 63.100 0.094 0.000 0.822 171 P CB 0.291 32.035 31.700 0.074 0.000 0.784 172 S N -1.841 113.903 115.700 0.073 0.000 2.572 172 S HA 0.007 4.478 4.470 0.003 0.000 0.228 172 S C 1.720 176.364 174.600 0.072 0.000 0.963 172 S CA 0.061 58.297 58.200 0.059 0.000 0.939 172 S CB -1.744 61.476 63.200 0.034 0.000 0.804 172 S HN 0.339 nan 8.310 nan 0.000 0.480 173 C N 0.336 119.702 119.300 0.110 0.000 2.432 173 C HA 0.238 4.700 4.460 0.003 0.000 0.280 173 C C 2.082 177.202 174.990 0.217 0.000 1.353 173 C CA 0.053 59.160 59.018 0.148 0.000 1.766 173 C CB -1.696 26.143 27.740 0.166 0.000 1.924 173 C HN 0.619 nan 8.230 nan 0.000 0.509 174 L N 0.743 122.087 121.223 0.201 0.000 2.477 174 L HA 0.084 4.426 4.340 0.003 0.000 0.220 174 L C 2.118 179.082 176.870 0.158 0.000 1.106 174 L CA 0.629 55.631 54.840 0.270 0.000 0.851 174 L CB -0.636 41.561 42.059 0.231 0.000 0.994 174 L HN 0.195 nan 8.230 nan 0.000 0.462 175 D N 1.623 122.060 120.400 0.062 0.000 2.149 175 D HA -0.229 4.413 4.640 0.003 0.000 0.194 175 D C 2.125 178.362 176.300 -0.105 0.000 1.001 175 D CA 1.718 55.716 54.000 -0.004 0.000 0.849 175 D CB 0.022 40.816 40.800 -0.010 0.000 0.939 175 D HN 0.309 nan 8.370 nan 0.000 0.449 176 A N -0.538 122.121 122.820 -0.269 0.000 2.239 176 A HA -0.003 4.319 4.320 0.003 0.000 0.209 176 A C 0.104 177.184 177.584 -0.841 0.000 1.171 176 A CA 0.311 51.999 52.037 -0.581 0.000 0.768 176 A CB -0.399 18.126 19.000 -0.791 0.000 0.790 176 A HN 0.114 nan 8.150 nan 0.000 0.478 177 F N -1.358 118.621 119.950 0.047 0.000 2.691 177 F HA 0.364 4.893 4.527 0.004 0.000 0.371 177 F C -2.132 173.701 175.800 0.056 0.000 1.159 177 F CA -2.429 55.603 58.000 0.054 0.000 1.174 177 F CB 1.333 40.377 39.000 0.073 0.000 1.419 177 F HN -0.058 nan 8.300 nan 0.000 0.514 178 P HA -0.191 nan 4.420 nan 0.000 0.215 178 P C 1.465 178.833 177.300 0.112 0.000 1.153 178 P CA 1.556 64.716 63.100 0.101 0.000 0.853 178 P CB 0.206 31.939 31.700 0.056 0.000 0.788 179 N N -0.309 118.460 118.700 0.115 0.000 2.166 179 N HA -0.151 4.591 4.740 0.003 0.000 0.186 179 N C 1.489 177.072 175.510 0.121 0.000 1.019 179 N CA 1.476 54.572 53.050 0.077 0.000 0.856 179 N CB -1.521 36.984 38.487 0.029 0.000 0.993 179 N HN 0.045 nan 8.380 nan 0.000 0.426 180 L N 0.899 122.227 121.223 0.175 0.000 2.017 180 L HA -0.011 4.331 4.340 0.003 0.000 0.208 180 L C 2.379 179.411 176.870 0.270 0.000 1.073 180 L CA 1.516 56.492 54.840 0.226 0.000 0.745 180 L CB -1.016 41.183 42.059 0.232 0.000 0.894 180 L HN 0.173 nan 8.230 nan 0.000 0.432 181 K N -0.253 120.277 120.400 0.217 0.000 2.032 181 K HA -0.197 4.125 4.320 0.003 0.000 0.209 181 K C 1.747 178.443 176.600 0.160 0.000 1.048 181 K CA 1.593 57.987 56.287 0.179 0.000 0.927 181 K CB -0.443 32.136 32.500 0.132 0.000 0.712 181 K HN 0.357 nan 8.250 nan 0.000 0.441 182 D N 0.124 120.601 120.400 0.128 0.000 2.144 182 D HA -0.150 4.492 4.640 0.003 0.000 0.199 182 D C 1.682 178.032 176.300 0.083 0.000 0.984 182 D CA 0.666 54.711 54.000 0.074 0.000 0.834 182 D CB -0.310 40.507 40.800 0.027 0.000 0.955 182 D HN 0.123 nan 8.370 nan 0.000 0.465 183 F N 1.455 121.409 119.950 0.007 0.000 2.171 183 F HA -0.192 4.337 4.527 0.004 0.000 0.300 183 F C 2.002 177.907 175.800 0.174 0.000 1.090 183 F CA 0.984 59.007 58.000 0.038 0.000 1.293 183 F CB 0.010 39.055 39.000 0.074 0.000 1.013 183 F HN -0.159 nan 8.300 nan 0.000 0.486 184 I N -0.154 120.577 120.570 0.267 0.000 2.113 184 I HA -0.276 3.896 4.170 0.003 0.000 0.238 184 I C 2.532 178.740 176.117 0.151 0.000 1.070 184 I CA 1.539 63.002 61.300 0.270 0.000 1.332 184 I CB -1.838 36.341 38.000 0.298 0.000 1.044 184 I HN 0.099 nan 8.210 nan 0.000 0.402 185 S N 0.332 116.091 115.700 0.098 0.000 2.370 185 S HA -0.223 4.249 4.470 0.003 0.000 0.226 185 S C 2.119 176.708 174.600 -0.019 0.000 1.033 185 S CA 1.449 59.675 58.200 0.044 0.000 1.011 185 S CB -0.386 62.833 63.200 0.033 0.000 0.852 185 S HN 0.374 nan 8.310 nan 0.000 0.457 186 R N -0.058 120.400 120.500 -0.070 0.000 2.073 186 R HA -0.085 4.257 4.340 0.003 0.000 0.234 186 R C 2.127 178.390 176.300 -0.063 0.000 1.134 186 R CA 1.478 57.503 56.100 -0.126 0.000 0.952 186 R CB -0.397 29.717 30.300 -0.309 0.000 0.850 186 R HN 0.452 nan 8.270 nan 0.000 0.433 187 F N 1.558 121.334 119.950 -0.289 0.000 2.186 187 F HA -0.079 4.450 4.527 0.003 0.000 0.299 187 F C 1.791 177.356 175.800 -0.392 0.000 1.090 187 F CA 1.560 59.334 58.000 -0.378 0.000 1.307 187 F CB 0.106 38.670 39.000 -0.726 0.000 1.019 187 F HN 0.078 nan 8.300 nan 0.000 0.489 188 E N -0.411 119.697 120.200 -0.154 0.000 2.274 188 E HA -0.068 4.284 4.350 0.003 0.000 0.194 188 E C 2.339 178.839 176.600 -0.165 0.000 0.996 188 E CA 0.658 56.959 56.400 -0.165 0.000 0.840 188 E CB -0.400 29.303 29.700 0.005 0.000 0.772 188 E HN 0.558 nan 8.360 nan 0.000 0.491 189 G N 1.016 109.739 108.800 -0.128 0.000 2.511 189 G HA2 -0.058 3.904 3.960 0.003 0.000 0.217 189 G HA3 -0.058 3.904 3.960 0.003 0.000 0.217 189 G C 0.716 175.553 174.900 -0.106 0.000 1.133 189 G CA -0.188 44.856 45.100 -0.093 0.000 0.792 189 G HN 0.039 nan 8.290 nan 0.000 0.539 190 L N 1.072 122.195 121.223 -0.166 0.000 2.540 190 L HA 0.011 4.353 4.340 0.003 0.000 0.276 190 L C 1.827 178.630 176.870 -0.112 0.000 1.212 190 L CA -0.142 54.623 54.840 -0.125 0.000 0.893 190 L CB 0.647 42.584 42.059 -0.203 0.000 1.138 190 L HN 0.309 nan 8.230 nan 0.000 0.491 191 E N 2.993 123.154 120.200 -0.065 0.000 2.114 191 E HA -0.273 4.079 4.350 0.003 0.000 0.199 191 E C 1.680 178.236 176.600 -0.072 0.000 1.008 191 E CA 1.938 58.300 56.400 -0.064 0.000 0.810 191 E CB 0.188 29.855 29.700 -0.056 0.000 0.739 191 E HN 0.590 nan 8.360 nan 0.000 0.456 192 K N -0.579 119.772 120.400 -0.082 0.000 2.314 192 K HA 0.011 4.333 4.320 0.003 0.000 0.198 192 K C 1.960 178.536 176.600 -0.040 0.000 1.045 192 K CA 0.229 56.474 56.287 -0.070 0.000 0.988 192 K CB 0.156 32.582 32.500 -0.124 0.000 0.783 192 K HN 0.089 nan 8.250 nan 0.000 0.484 193 I N 0.477 120.987 120.570 -0.100 0.000 2.193 193 I HA -0.265 3.907 4.170 0.003 0.000 0.240 193 I C 2.297 178.340 176.117 -0.124 0.000 1.084 193 I CA 1.296 62.506 61.300 -0.151 0.000 1.365 193 I CB -0.283 37.427 38.000 -0.482 0.000 1.064 193 I HN 0.124 nan 8.210 nan 0.000 0.410 194 S N 0.955 116.565 115.700 -0.150 0.000 2.399 194 S HA -0.136 4.336 4.470 0.003 0.000 0.231 194 S C 2.242 176.786 174.600 -0.092 0.000 1.022 194 S CA 0.851 58.972 58.200 -0.132 0.000 0.983 194 S CB -0.697 62.439 63.200 -0.107 0.000 0.803 194 S HN 0.357 nan 8.310 nan 0.000 0.480 195 A N 1.006 123.796 122.820 -0.049 0.000 1.883 195 A HA -0.082 4.240 4.320 0.003 0.000 0.217 195 A C 2.118 179.715 177.584 0.022 0.000 1.186 195 A CA 1.696 53.726 52.037 -0.013 0.000 0.624 195 A CB -1.372 17.628 19.000 0.001 0.000 0.822 195 A HN 0.776 nan 8.150 nan 0.000 0.444 196 Y N 0.022 120.265 120.300 -0.094 0.000 2.314 196 Y HA -0.039 4.512 4.550 0.003 0.000 0.293 196 Y C 2.032 177.834 175.900 -0.162 0.000 1.129 196 Y CA 1.817 59.876 58.100 -0.068 0.000 1.201 196 Y CB -0.315 38.133 38.460 -0.020 0.000 0.999 196 Y HN 0.277 nan 8.280 nan 0.000 0.541 197 M N -0.023 119.265 119.600 -0.519 0.000 2.630 197 M HA -0.077 4.405 4.480 0.003 0.000 0.254 197 M C 1.246 177.336 176.300 -0.350 0.000 1.092 197 M CA 1.296 56.067 55.300 -0.882 0.000 1.087 197 M CB 0.009 32.060 32.600 -0.915 0.000 1.453 197 M HN 0.031 nan 8.290 nan 0.000 0.509 198 K N 0.134 120.422 120.400 -0.186 0.000 2.387 198 K HA 0.103 4.425 4.320 0.003 0.000 0.198 198 K C 0.513 177.091 176.600 -0.036 0.000 1.022 198 K CA -0.077 56.165 56.287 -0.075 0.000 1.128 198 K CB 0.315 32.785 32.500 -0.050 0.000 0.853 198 K HN 0.308 nan 8.250 nan 0.000 0.523 199 S N -1.011 114.659 115.700 -0.050 0.000 2.759 199 S HA 0.189 4.660 4.470 0.003 0.000 0.310 199 S C 1.031 175.648 174.600 0.028 0.000 1.123 199 S CA -0.591 57.610 58.200 0.002 0.000 0.959 199 S CB 1.601 64.823 63.200 0.037 0.000 1.172 199 S HN 0.061 nan 8.310 nan 0.000 0.539 200 S N -0.236 115.490 115.700 0.043 0.000 2.527 200 S HA 0.108 4.580 4.470 0.003 0.000 0.222 200 S C 1.575 176.215 174.600 0.066 0.000 0.985 200 S CA -0.029 58.200 58.200 0.047 0.000 0.921 200 S CB -0.444 62.778 63.200 0.036 0.000 0.772 200 S HN 0.700 nan 8.310 nan 0.000 0.529 201 R N -0.196 120.362 120.500 0.098 0.000 2.189 201 R HA 0.243 4.585 4.340 0.003 0.000 0.218 201 R C 0.200 176.603 176.300 0.171 0.000 1.074 201 R CA 0.397 56.605 56.100 0.182 0.000 0.991 201 R CB -0.119 30.401 30.300 0.367 0.000 0.883 201 R HN 0.477 nan 8.270 nan 0.000 0.457 202 F N 0.378 120.217 119.950 -0.186 0.000 2.399 202 F HA 0.317 4.846 4.527 0.003 0.000 0.342 202 F C -0.464 175.309 175.800 -0.045 0.000 1.106 202 F CA -0.977 56.836 58.000 -0.311 0.000 1.196 202 F CB 0.908 39.610 39.000 -0.498 0.000 1.163 202 F HN -0.199 nan 8.300 nan 0.000 0.547 203 L N 9.126 129.877 121.223 -0.786 0.000 2.457 203 L HA 0.445 4.787 4.340 0.003 0.000 0.259 203 L C -2.257 174.227 176.870 -0.644 0.000 1.377 203 L CA -1.003 53.530 54.840 -0.511 0.000 0.887 203 L CB 1.152 43.138 42.059 -0.122 0.000 1.085 203 L HN 0.419 nan 8.230 nan 0.000 0.509 204 P HA 0.115 nan 4.420 nan 0.000 0.245 204 P C -0.090 177.004 177.300 -0.344 0.000 1.203 204 P CA 0.315 63.086 63.100 -0.548 0.000 0.792 204 P CB 0.432 31.928 31.700 -0.341 0.000 0.997 205 R N 0.679 121.010 120.500 -0.280 0.000 2.561 205 R HA 0.516 4.858 4.340 0.003 0.000 0.297 205 R C -2.741 173.463 176.300 -0.160 0.000 0.969 205 R CA -2.201 53.774 56.100 -0.207 0.000 0.879 205 R CB 1.122 31.322 30.300 -0.168 0.000 1.178 205 R HN 0.008 nan 8.270 nan 0.000 0.445 206 P HA 0.225 nan 4.420 nan 0.000 0.281 206 P C 0.873 178.046 177.300 -0.212 0.000 1.249 206 P CA -0.655 62.334 63.100 -0.186 0.000 0.810 206 P CB 0.971 32.580 31.700 -0.152 0.000 1.008 207 V N 0.103 119.831 119.914 -0.310 0.000 2.261 207 V HA -0.147 3.975 4.120 0.003 0.000 0.246 207 V C 0.916 176.709 176.094 -0.501 0.000 1.047 207 V CA 1.801 63.813 62.300 -0.478 0.000 1.015 207 V CB -0.896 30.544 31.823 -0.639 0.000 0.642 207 V HN 0.386 nan 8.190 nan 0.000 0.446 208 F N -0.308 119.607 119.950 -0.058 0.000 2.611 208 F HA 0.531 5.060 4.527 0.003 0.000 0.374 208 F C 0.949 176.689 175.800 -0.101 0.000 1.110 208 F CA -0.868 57.099 58.000 -0.054 0.000 1.090 208 F CB 0.330 39.197 39.000 -0.221 0.000 1.388 208 F HN -0.033 nan 8.300 nan 0.000 0.501 209 T N -2.322 112.327 114.554 0.159 0.000 2.816 209 T HA 0.246 4.598 4.350 0.003 0.000 0.282 209 T C 0.764 175.395 174.700 -0.114 0.000 0.993 209 T CA -0.698 61.363 62.100 -0.065 0.000 0.994 209 T CB 0.692 69.446 68.868 -0.190 0.000 1.025 209 T HN 0.530 nan 8.240 nan 0.000 0.529 210 K N 0.091 120.412 120.400 -0.131 0.000 2.442 210 K HA -0.037 4.285 4.320 0.003 0.000 0.199 210 K C 2.020 178.594 176.600 -0.043 0.000 1.044 210 K CA 1.216 57.482 56.287 -0.035 0.000 0.941 210 K CB -0.396 32.151 32.500 0.077 0.000 0.759 210 K HN 0.596 nan 8.250 nan 0.000 0.472 211 M N 0.331 119.754 119.600 -0.296 0.000 2.419 211 M HA -0.012 4.470 4.480 0.003 0.000 0.264 211 M C 0.740 176.898 176.300 -0.237 0.000 1.082 211 M CA 0.279 55.270 55.300 -0.514 0.000 1.119 211 M CB 0.165 32.463 32.600 -0.504 0.000 1.398 211 M HN 0.007 nan 8.290 nan 0.000 0.453 212 A N 0.215 122.788 122.820 -0.412 0.000 2.388 212 A HA 0.300 4.622 4.320 0.003 0.000 0.257 212 A C 1.227 178.599 177.584 -0.354 0.000 1.095 212 A CA -0.514 51.091 52.037 -0.721 0.000 0.791 212 A CB 0.446 18.818 19.000 -1.048 0.000 1.029 212 A HN 0.100 nan 8.150 nan 0.000 0.489 213 V N 0.997 120.715 119.914 -0.326 0.000 2.427 213 V HA -0.130 3.992 4.120 0.003 0.000 0.248 213 V C 0.755 176.652 176.094 -0.328 0.000 1.051 213 V CA 1.432 63.574 62.300 -0.263 0.000 1.048 213 V CB -0.719 30.967 31.823 -0.227 0.000 0.666 213 V HN 0.824 nan 8.190 nan 0.000 0.456 214 W N -0.189 120.757 121.300 -0.589 0.000 2.529 214 W HA 0.590 5.252 4.660 0.003 0.000 0.321 214 W C 0.619 177.069 176.519 -0.114 0.000 1.047 214 W CA -0.086 57.002 57.345 -0.430 0.000 1.216 214 W CB 1.211 30.336 29.460 -0.558 0.000 1.357 214 W HN 0.301 nan 8.180 nan 0.000 0.489 215 G N 4.559 112.901 108.800 -0.764 0.000 2.415 215 G HA2 -0.241 3.720 3.960 0.003 0.000 0.283 215 G HA3 -0.241 3.720 3.960 0.003 0.000 0.283 215 G C -0.730 174.001 174.900 -0.281 0.000 1.014 215 G CA 0.284 44.979 45.100 -0.675 0.000 1.323 215 G HN 0.970 nan 8.290 nan 0.000 0.502 216 N N 0.000 118.540 118.700 -0.266 0.000 1.763 216 N HA 0.000 4.742 4.740 0.003 0.000 0.220 216 N CA 0.000 52.950 53.050 -0.167 0.000 0.885 216 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667