REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ab6_1_D DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.362 177.300 0.104 0.000 1.155 1 P CA 0.000 63.145 63.100 0.075 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 M N 0.569 120.253 119.600 0.141 0.000 2.252 2 M HA 0.244 4.725 4.480 0.002 0.000 0.321 2 M C -0.102 176.299 176.300 0.169 0.000 1.070 2 M CA 0.857 56.254 55.300 0.160 0.000 1.143 2 M CB 0.102 32.809 32.600 0.178 0.000 1.498 2 M HN 0.264 nan 8.290 nan 0.000 0.445 3 T N 3.208 117.858 114.554 0.159 0.000 2.786 3 T HA 0.523 4.875 4.350 0.002 0.000 0.283 3 T C -0.845 173.927 174.700 0.119 0.000 0.992 3 T CA -0.666 61.530 62.100 0.159 0.000 0.954 3 T CB 1.068 70.048 68.868 0.186 0.000 0.934 3 T HN 0.442 nan 8.240 nan 0.000 0.440 4 L N 3.978 125.246 121.223 0.076 0.000 2.262 4 L HA 0.697 5.038 4.340 0.002 0.000 0.288 4 L C 0.376 177.111 176.870 -0.226 0.000 1.035 4 L CA -0.019 54.779 54.840 -0.069 0.000 0.820 4 L CB 0.328 42.371 42.059 -0.027 0.000 1.204 4 L HN 0.726 nan 8.230 nan 0.000 0.424 5 G N 3.805 112.177 108.800 -0.713 0.000 2.322 5 G HA2 0.473 4.434 3.960 0.002 0.000 0.309 5 G HA3 0.473 4.434 3.960 0.002 0.000 0.309 5 G C -1.722 172.880 174.900 -0.497 0.000 1.121 5 G CA -0.117 44.444 45.100 -0.898 0.000 0.886 5 G HN 0.564 nan 8.290 nan 0.000 0.447 6 Y N 0.779 120.883 120.300 -0.327 0.000 2.713 6 Y HA 0.461 5.013 4.550 0.003 0.000 0.335 6 Y C -0.926 174.887 175.900 -0.145 0.000 1.222 6 Y CA -2.114 55.804 58.100 -0.303 0.000 1.061 6 Y CB 0.790 39.156 38.460 -0.157 0.000 1.314 6 Y HN 0.662 nan 8.280 nan 0.000 0.453 7 W N 2.146 122.950 121.300 -0.827 0.000 2.160 7 W HA 0.095 4.756 4.660 0.001 0.000 0.352 7 W C 0.944 177.339 176.519 -0.206 0.000 1.288 7 W CA 0.150 57.191 57.345 -0.507 0.000 1.279 7 W CB 0.351 29.396 29.460 -0.692 0.000 1.181 7 W HN 0.522 nan 8.180 nan 0.000 0.593 8 N N 3.005 121.838 118.700 0.223 0.000 2.906 8 N HA 0.103 4.844 4.740 0.002 0.000 0.282 8 N C -0.887 174.691 175.510 0.114 0.000 1.293 8 N CA 0.049 53.187 53.050 0.147 0.000 1.059 8 N CB -0.926 37.633 38.487 0.120 0.000 1.388 8 N HN 0.363 nan 8.380 nan 0.000 0.533 9 I N -4.273 116.390 120.570 0.155 0.000 3.322 9 I HA 0.525 4.696 4.170 0.002 0.000 0.313 9 I C 1.337 177.561 176.117 0.179 0.000 1.129 9 I CA -1.231 60.137 61.300 0.114 0.000 0.963 9 I CB 1.671 39.719 38.000 0.079 0.000 1.273 9 I HN -0.212 nan 8.210 nan 0.000 0.473 10 R N 1.451 121.973 120.500 0.036 0.000 2.107 10 R HA 0.092 4.433 4.340 0.002 0.000 0.223 10 R C 1.385 177.748 176.300 0.105 0.000 1.138 10 R CA 2.222 58.303 56.100 -0.031 0.000 0.900 10 R CB -1.074 29.051 30.300 -0.291 0.000 0.814 10 R HN 1.121 nan 8.270 nan 0.000 0.437 11 G N 0.116 108.961 108.800 0.075 0.000 2.652 11 G HA2 -0.364 3.597 3.960 0.002 0.000 0.318 11 G HA3 -0.364 3.597 3.960 0.002 0.000 0.318 11 G C 0.555 175.481 174.900 0.043 0.000 1.295 11 G CA 0.635 45.852 45.100 0.196 0.000 0.999 11 G HN 0.409 nan 8.290 nan 0.000 0.548 12 L N 1.546 122.702 121.223 -0.110 0.000 2.592 12 L HA 0.432 4.774 4.340 0.002 0.000 0.227 12 L C 2.826 179.476 176.870 -0.367 0.000 1.127 12 L CA 0.898 55.617 54.840 -0.202 0.000 0.884 12 L CB 0.005 41.963 42.059 -0.168 0.000 1.065 12 L HN 0.669 nan 8.230 nan 0.000 0.457 13 A N -1.429 121.079 122.820 -0.520 0.000 2.178 13 A HA -0.119 4.202 4.320 0.002 0.000 0.211 13 A C 1.911 179.467 177.584 -0.047 0.000 1.157 13 A CA 0.392 52.209 52.037 -0.368 0.000 0.780 13 A CB -0.390 18.366 19.000 -0.406 0.000 0.828 13 A HN 0.365 nan 8.150 nan 0.000 0.476 14 H N 0.750 119.782 119.070 -0.064 0.000 2.319 14 H HA -0.090 4.467 4.556 0.002 0.000 0.299 14 H C 2.268 177.674 175.328 0.131 0.000 1.092 14 H CA 2.182 58.269 56.048 0.065 0.000 1.302 14 H CB -0.096 29.704 29.762 0.063 0.000 1.373 14 H HN 0.395 nan 8.280 nan 0.000 0.497 15 S N -0.330 115.425 115.700 0.093 0.000 2.368 15 S HA -0.104 4.368 4.470 0.002 0.000 0.225 15 S C 2.371 176.985 174.600 0.024 0.000 1.030 15 S CA 1.333 59.595 58.200 0.103 0.000 0.999 15 S CB -0.208 63.053 63.200 0.102 0.000 0.844 15 S HN 0.386 nan 8.310 nan 0.000 0.459 16 I N 1.246 121.779 120.570 -0.062 0.000 2.179 16 I HA -0.206 3.965 4.170 0.002 0.000 0.242 16 I C 2.657 178.640 176.117 -0.224 0.000 1.088 16 I CA 1.225 62.431 61.300 -0.156 0.000 1.357 16 I CB -0.376 37.521 38.000 -0.171 0.000 1.051 16 I HN 0.147 nan 8.210 nan 0.000 0.409 17 R N 0.755 121.162 120.500 -0.156 0.000 2.083 17 R HA -0.156 4.185 4.340 0.002 0.000 0.237 17 R C 2.347 178.490 176.300 -0.261 0.000 1.137 17 R CA 1.482 57.474 56.100 -0.181 0.000 0.951 17 R CB -0.460 29.890 30.300 0.083 0.000 0.851 17 R HN 0.325 nan 8.270 nan 0.000 0.434 18 L N -0.015 121.160 121.223 -0.081 0.000 2.093 18 L HA -0.161 4.180 4.340 0.002 0.000 0.208 18 L C 2.290 179.191 176.870 0.052 0.000 1.085 18 L CA 0.570 55.441 54.840 0.052 0.000 0.755 18 L CB -0.311 41.959 42.059 0.351 0.000 0.904 18 L HN 0.180 nan 8.230 nan 0.000 0.435 19 L N -0.401 120.707 121.223 -0.192 0.000 2.093 19 L HA -0.155 4.186 4.340 0.002 0.000 0.208 19 L C 2.271 178.904 176.870 -0.396 0.000 1.085 19 L CA 1.597 56.059 54.840 -0.630 0.000 0.755 19 L CB -0.317 41.282 42.059 -0.765 0.000 0.904 19 L HN 0.095 nan 8.230 nan 0.000 0.435 20 L N -0.792 120.193 121.223 -0.395 0.000 2.046 20 L HA -0.186 4.156 4.340 0.002 0.000 0.208 20 L C 2.617 179.324 176.870 -0.271 0.000 1.077 20 L CA 1.165 55.747 54.840 -0.430 0.000 0.747 20 L CB -0.649 40.899 42.059 -0.851 0.000 0.896 20 L HN 0.301 nan 8.230 nan 0.000 0.432 21 E N -0.661 119.383 120.200 -0.260 0.000 2.028 21 E HA -0.242 4.110 4.350 0.002 0.000 0.191 21 E C 2.047 178.582 176.600 -0.108 0.000 0.988 21 E CA 1.248 57.539 56.400 -0.181 0.000 0.799 21 E CB -0.471 28.962 29.700 -0.445 0.000 0.755 21 E HN 0.429 nan 8.360 nan 0.000 0.447 22 Y N 2.457 122.649 120.300 -0.180 0.000 2.102 22 Y HA -0.267 4.284 4.550 0.002 0.000 0.280 22 Y C 2.444 178.223 175.900 -0.203 0.000 1.178 22 Y CA 2.583 60.601 58.100 -0.137 0.000 1.146 22 Y CB -0.575 37.897 38.460 0.020 0.000 0.968 22 Y HN 0.088 nan 8.280 nan 0.000 0.504 23 T N -2.906 111.461 114.554 -0.311 0.000 3.160 23 T HA 0.023 4.374 4.350 0.002 0.000 0.257 23 T C 0.565 175.001 174.700 -0.440 0.000 1.147 23 T CA 0.742 62.501 62.100 -0.568 0.000 1.064 23 T CB -0.456 67.842 68.868 -0.950 0.000 0.949 23 T HN 0.409 nan 8.240 nan 0.000 0.526 24 D N 0.581 120.819 120.400 -0.271 0.000 2.772 24 D HA -0.137 4.504 4.640 0.002 0.000 0.233 24 D C -0.638 175.620 176.300 -0.070 0.000 1.143 24 D CA 0.306 54.221 54.000 -0.142 0.000 0.700 24 D CB -1.654 39.063 40.800 -0.137 0.000 1.076 24 D HN 0.479 nan 8.370 nan 0.000 0.430 25 S N -0.199 115.464 115.700 -0.062 0.000 2.548 25 S HA 0.283 4.754 4.470 0.002 0.000 0.277 25 S C 0.261 174.955 174.600 0.158 0.000 1.315 25 S CA -0.330 57.892 58.200 0.036 0.000 1.050 25 S CB 1.597 64.786 63.200 -0.018 0.000 0.918 25 S HN 0.272 nan 8.310 nan 0.000 0.497 26 S N 3.511 119.288 115.700 0.128 0.000 2.429 26 S HA 0.368 4.840 4.470 0.002 0.000 0.292 26 S C -0.800 173.917 174.600 0.195 0.000 1.183 26 S CA -0.383 57.886 58.200 0.115 0.000 1.088 26 S CB -0.750 62.491 63.200 0.070 0.000 1.018 26 S HN 0.589 nan 8.310 nan 0.000 0.511 27 Y N 1.914 122.218 120.300 0.006 0.000 2.597 27 Y HA 0.755 5.307 4.550 0.002 0.000 0.340 27 Y C -1.070 174.838 175.900 0.015 0.000 1.097 27 Y CA -1.289 56.819 58.100 0.013 0.000 1.037 27 Y CB 0.783 39.244 38.460 0.002 0.000 1.305 27 Y HN 0.593 nan 8.280 nan 0.000 0.463 28 E N 0.760 120.951 120.200 -0.015 0.000 2.416 28 E HA 0.526 4.877 4.350 0.002 0.000 0.273 28 E C -1.646 175.007 176.600 0.088 0.000 0.935 28 E CA -1.226 55.114 56.400 -0.102 0.000 0.784 28 E CB 2.852 32.510 29.700 -0.070 0.000 1.301 28 E HN 0.668 nan 8.360 nan 0.000 0.454 29 E N 1.058 121.289 120.200 0.052 0.000 2.175 29 E HA 0.205 4.556 4.350 0.002 0.000 0.278 29 E C -0.958 175.640 176.600 -0.003 0.000 0.969 29 E CA -1.024 55.422 56.400 0.078 0.000 0.796 29 E CB 1.749 31.518 29.700 0.114 0.000 1.104 29 E HN 0.252 nan 8.360 nan 0.000 0.395 30 K N 3.328 123.700 120.400 -0.046 0.000 2.250 30 K HA 0.126 4.448 4.320 0.002 0.000 0.280 30 K C -0.815 175.631 176.600 -0.257 0.000 1.098 30 K CA -0.165 56.032 56.287 -0.149 0.000 0.916 30 K CB 0.250 32.700 32.500 -0.084 0.000 1.209 30 K HN 0.193 nan 8.250 nan 0.000 0.461 31 K N 4.116 124.377 120.400 -0.232 0.000 2.264 31 K HA 0.199 4.521 4.320 0.002 0.000 0.277 31 K C -0.959 175.508 176.600 -0.223 0.000 1.067 31 K CA -0.632 55.567 56.287 -0.147 0.000 0.900 31 K CB 0.661 33.148 32.500 -0.023 0.000 1.124 31 K HN 0.434 nan 8.250 nan 0.000 0.469 32 Y N 0.782 121.043 120.300 -0.066 0.000 2.310 32 Y HA 0.185 4.737 4.550 0.002 0.000 0.326 32 Y C 0.692 176.729 175.900 0.229 0.000 1.151 32 Y CA -0.280 57.807 58.100 -0.022 0.000 1.195 32 Y CB 1.594 39.816 38.460 -0.396 0.000 1.210 32 Y HN 0.377 nan 8.280 nan 0.000 0.483 33 T N 4.576 119.396 114.554 0.444 0.000 2.786 33 T HA 0.318 4.669 4.350 0.002 0.000 0.283 33 T C -0.226 174.738 174.700 0.440 0.000 0.992 33 T CA -0.750 61.587 62.100 0.395 0.000 0.954 33 T CB 0.673 69.662 68.868 0.202 0.000 0.934 33 T HN 0.554 nan 8.240 nan 0.000 0.440 34 M N 2.840 122.598 119.600 0.262 0.000 2.239 34 M HA 0.361 4.843 4.480 0.002 0.000 0.348 34 M C 1.097 177.443 176.300 0.076 0.000 1.239 34 M CA -0.030 55.282 55.300 0.019 0.000 1.114 34 M CB 0.273 32.634 32.600 -0.399 0.000 1.641 34 M HN 0.835 nan 8.290 nan 0.000 0.453 35 G N 3.494 112.355 108.800 0.102 0.000 2.716 35 G HA2 0.054 4.016 3.960 0.002 0.000 0.251 35 G HA3 0.054 4.016 3.960 0.002 0.000 0.251 35 G C -0.396 174.544 174.900 0.067 0.000 1.224 35 G CA -0.647 44.496 45.100 0.073 0.000 0.891 35 G HN 0.763 nan 8.290 nan 0.000 0.561 36 D N -0.238 120.164 120.400 0.004 0.000 2.411 36 D HA 0.398 5.039 4.640 0.002 0.000 0.251 36 D C 0.860 176.970 176.300 -0.316 0.000 1.201 36 D CA 0.130 54.102 54.000 -0.046 0.000 0.996 36 D CB 1.078 41.846 40.800 -0.054 0.000 1.101 36 D HN 0.526 nan 8.370 nan 0.000 0.504 37 A N 1.415 123.911 122.820 -0.540 0.000 2.555 37 A HA 0.115 4.436 4.320 0.002 0.000 0.233 37 A C -1.124 176.231 177.584 -0.380 0.000 1.060 37 A CA -0.560 50.994 52.037 -0.806 0.000 0.759 37 A CB -0.117 18.611 19.000 -0.454 0.000 0.995 37 A HN 0.442 nan 8.150 nan 0.000 0.506 38 P HA -0.004 nan 4.420 nan 0.000 0.240 38 P C 0.370 177.420 177.300 -0.416 0.000 1.190 38 P CA 0.463 63.340 63.100 -0.372 0.000 0.781 38 P CB 0.265 31.863 31.700 -0.170 0.000 0.931 39 D N 0.513 120.720 120.400 -0.323 0.000 2.087 39 D HA -0.172 4.469 4.640 0.002 0.000 0.192 39 D C 0.345 176.575 176.300 -0.117 0.000 0.993 39 D CA 1.001 54.900 54.000 -0.168 0.000 0.828 39 D CB -0.845 39.901 40.800 -0.090 0.000 0.968 39 D HN 0.223 nan 8.370 nan 0.000 0.448 40 Y N 0.330 120.621 120.300 -0.015 0.000 3.001 40 Y HA -0.271 4.281 4.550 0.003 0.000 0.207 40 Y C 0.012 175.906 175.900 -0.010 0.000 1.231 40 Y CA -0.181 57.897 58.100 -0.038 0.000 1.024 40 Y CB -1.703 36.724 38.460 -0.054 0.000 1.267 40 Y HN 0.005 nan 8.280 nan 0.000 0.501 41 D N 0.788 121.258 120.400 0.116 0.000 2.425 41 D HA 0.141 4.783 4.640 0.002 0.000 0.247 41 D C 0.843 177.258 176.300 0.192 0.000 1.147 41 D CA 0.038 54.114 54.000 0.126 0.000 0.879 41 D CB 0.783 41.638 40.800 0.090 0.000 1.179 41 D HN 0.379 nan 8.370 nan 0.000 0.456 42 R N 1.653 122.298 120.500 0.242 0.000 2.472 42 R HA 0.082 4.424 4.340 0.002 0.000 0.279 42 R C 1.599 178.134 176.300 0.393 0.000 0.953 42 R CA 0.219 56.570 56.100 0.418 0.000 1.088 42 R CB 0.323 30.884 30.300 0.436 0.000 1.197 42 R HN 0.515 nan 8.270 nan 0.000 0.536 43 S N 0.035 115.889 115.700 0.257 0.000 2.453 43 S HA -0.128 4.343 4.470 0.002 0.000 0.231 43 S C 1.739 176.455 174.600 0.194 0.000 1.005 43 S CA 0.431 58.737 58.200 0.177 0.000 0.949 43 S CB 0.042 63.317 63.200 0.125 0.000 0.774 43 S HN 0.292 nan 8.310 nan 0.000 0.510 44 Q N 0.257 120.224 119.800 0.278 0.000 2.045 44 Q HA -0.172 4.170 4.340 0.002 0.000 0.206 44 Q C 1.875 178.126 176.000 0.420 0.000 0.991 44 Q CA 1.911 57.919 55.803 0.342 0.000 0.851 44 Q CB -0.293 28.693 28.738 0.413 0.000 0.911 44 Q HN 0.890 nan 8.270 nan 0.000 0.418 45 W N 0.903 122.238 121.300 0.057 0.000 2.407 45 W HA -0.157 4.503 4.660 0.001 0.000 0.305 45 W C 1.572 177.991 176.519 -0.167 0.000 1.196 45 W CA 0.661 57.770 57.345 -0.394 0.000 1.311 45 W CB -0.170 28.849 29.460 -0.735 0.000 1.135 45 W HN 0.122 nan 8.180 nan 0.000 0.514 46 L N 1.297 122.405 121.223 -0.192 0.000 2.079 46 L HA -0.312 4.029 4.340 0.002 0.000 0.210 46 L C 2.320 179.051 176.870 -0.232 0.000 1.081 46 L CA 1.515 56.157 54.840 -0.329 0.000 0.752 46 L CB -1.137 40.883 42.059 -0.064 0.000 0.896 46 L HN 0.064 nan 8.230 nan 0.000 0.433 47 N N 0.855 119.507 118.700 -0.080 0.000 2.025 47 N HA -0.217 4.525 4.740 0.002 0.000 0.194 47 N C 1.464 176.933 175.510 -0.068 0.000 1.044 47 N CA 1.841 54.873 53.050 -0.030 0.000 0.851 47 N CB -0.266 38.242 38.487 0.036 0.000 1.036 47 N HN 0.563 nan 8.380 nan 0.000 0.422 48 E N 0.214 120.367 120.200 -0.077 0.000 2.463 48 E HA 0.082 4.433 4.350 0.002 0.000 0.193 48 E C 1.373 177.804 176.600 -0.282 0.000 1.041 48 E CA -0.068 56.288 56.400 -0.073 0.000 0.879 48 E CB 0.208 29.954 29.700 0.077 0.000 0.997 48 E HN 0.294 nan 8.360 nan 0.000 0.478 49 K N 1.153 121.149 120.400 -0.675 0.000 2.074 49 K HA -0.147 4.174 4.320 0.002 0.000 0.209 49 K C 0.518 176.572 176.600 -0.910 0.000 1.048 49 K CA 1.317 56.798 56.287 -1.343 0.000 0.926 49 K CB -0.103 31.308 32.500 -1.814 0.000 0.713 49 K HN 0.171 nan 8.250 nan 0.000 0.444 50 F N 0.470 120.206 119.950 -0.356 0.000 2.645 50 F HA 0.242 4.770 4.527 0.002 0.000 0.300 50 F C 0.920 176.624 175.800 -0.160 0.000 1.115 50 F CA 0.031 57.899 58.000 -0.220 0.000 1.355 50 F CB 0.676 39.568 39.000 -0.181 0.000 1.026 50 F HN -0.080 nan 8.300 nan 0.000 0.536 51 K N -0.514 119.850 120.400 -0.060 0.000 2.402 51 K HA 0.285 4.606 4.320 0.002 0.000 0.204 51 K C 1.183 177.745 176.600 -0.063 0.000 1.056 51 K CA 0.129 56.394 56.287 -0.036 0.000 1.069 51 K CB 0.514 33.001 32.500 -0.022 0.000 0.888 51 K HN 0.276 nan 8.250 nan 0.000 0.546 52 L N -0.025 121.126 121.223 -0.120 0.000 2.592 52 L HA 0.192 4.534 4.340 0.002 0.000 0.227 52 L C 0.940 177.735 176.870 -0.124 0.000 1.127 52 L CA 0.279 55.032 54.840 -0.145 0.000 0.884 52 L CB 0.343 42.229 42.059 -0.287 0.000 1.065 52 L HN 0.328 nan 8.230 nan 0.000 0.457 53 G N 0.869 109.611 108.800 -0.097 0.000 2.176 53 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 53 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 53 G C 0.049 174.897 174.900 -0.086 0.000 1.024 53 G CA -0.170 44.885 45.100 -0.075 0.000 0.755 53 G HN 0.222 nan 8.290 nan 0.000 0.507 54 L N 0.161 121.318 121.223 -0.110 0.000 2.326 54 L HA 0.356 4.697 4.340 0.002 0.000 0.278 54 L C 1.348 178.161 176.870 -0.095 0.000 1.092 54 L CA -0.914 53.873 54.840 -0.088 0.000 0.810 54 L CB 0.677 42.682 42.059 -0.090 0.000 1.153 54 L HN 0.026 nan 8.230 nan 0.000 0.439 55 D N 2.155 122.493 120.400 -0.103 0.000 2.117 55 D HA -0.117 4.525 4.640 0.002 0.000 0.198 55 D C 0.194 176.183 176.300 -0.518 0.000 0.982 55 D CA 1.957 55.779 54.000 -0.295 0.000 0.828 55 D CB 0.124 40.751 40.800 -0.288 0.000 0.967 55 D HN 0.301 nan 8.370 nan 0.000 0.464 56 F N 0.646 120.601 119.950 0.009 0.000 2.531 56 F HA 0.318 4.846 4.527 0.002 0.000 0.333 56 F C -2.335 173.470 175.800 0.009 0.000 1.292 56 F CA -2.201 55.811 58.000 0.020 0.000 1.184 56 F CB 1.292 40.310 39.000 0.030 0.000 1.426 56 F HN -0.360 nan 8.300 nan 0.000 0.559 57 P HA 0.007 nan 4.420 nan 0.000 0.261 57 P C -0.253 177.171 177.300 0.207 0.000 1.173 57 P CA 0.637 63.741 63.100 0.007 0.000 0.760 57 P CB 0.474 31.922 31.700 -0.419 0.000 0.783 58 N N 1.961 120.865 118.700 0.339 0.000 3.265 58 N HA 0.358 5.100 4.740 0.002 0.000 0.235 58 N C -1.985 173.501 175.510 -0.039 0.000 1.343 58 N CA -0.512 52.668 53.050 0.217 0.000 0.904 58 N CB 0.945 39.521 38.487 0.148 0.000 1.492 58 N HN 0.079 nan 8.380 nan 0.000 0.504 59 L N 2.305 123.386 121.223 -0.236 0.000 2.325 59 L HA 0.603 4.944 4.340 0.002 0.000 0.281 59 L C -2.036 174.889 176.870 0.091 0.000 1.004 59 L CA -1.459 53.211 54.840 -0.284 0.000 0.823 59 L CB 2.092 43.658 42.059 -0.820 0.000 1.236 59 L HN 0.402 nan 8.230 nan 0.000 0.415 60 P HA 0.309 nan 4.420 nan 0.000 0.278 60 P C -1.732 175.544 177.300 -0.040 0.000 1.258 60 P CA -0.371 62.693 63.100 -0.060 0.000 0.811 60 P CB 1.108 32.651 31.700 -0.261 0.000 1.063 61 Y N -0.577 119.688 120.300 -0.059 0.000 2.545 61 Y HA 0.754 5.305 4.550 0.002 0.000 0.348 61 Y C -1.691 174.197 175.900 -0.020 0.000 1.002 61 Y CA -1.811 56.268 58.100 -0.035 0.000 1.039 61 Y CB 1.068 39.525 38.460 -0.006 0.000 1.271 61 Y HN 0.179 nan 8.280 nan 0.000 0.467 62 L N 3.923 125.252 121.223 0.176 0.000 2.356 62 L HA 0.638 4.979 4.340 0.002 0.000 0.277 62 L C -1.420 175.539 176.870 0.148 0.000 0.996 62 L CA -0.735 54.171 54.840 0.111 0.000 0.822 62 L CB 1.320 43.376 42.059 -0.005 0.000 1.256 62 L HN 0.758 nan 8.230 nan 0.000 0.413 63 I N 4.415 125.102 120.570 0.194 0.000 2.328 63 I HA 0.297 4.469 4.170 0.002 0.000 0.287 63 I C -0.709 175.478 176.117 0.115 0.000 1.012 63 I CA -0.202 61.178 61.300 0.133 0.000 1.195 63 I CB 1.358 39.451 38.000 0.155 0.000 1.350 63 I HN 0.493 nan 8.210 nan 0.000 0.464 64 D N 5.934 126.396 120.400 0.103 0.000 2.483 64 D HA 0.391 5.032 4.640 0.002 0.000 0.281 64 D C 0.777 177.167 176.300 0.150 0.000 1.174 64 D CA 0.492 54.593 54.000 0.168 0.000 0.938 64 D CB 0.597 41.565 40.800 0.280 0.000 1.002 64 D HN 0.753 nan 8.370 nan 0.000 0.501 65 G N 2.441 111.289 108.800 0.079 0.000 2.675 65 G HA2 -0.450 3.512 3.960 0.002 0.000 0.312 65 G HA3 -0.450 3.512 3.960 0.002 0.000 0.312 65 G C 1.330 176.201 174.900 -0.048 0.000 1.186 65 G CA 0.883 45.996 45.100 0.022 0.000 0.965 65 G HN 0.431 nan 8.290 nan 0.000 0.548 66 T N 1.327 115.785 114.554 -0.160 0.000 2.867 66 T HA 0.096 4.447 4.350 0.002 0.000 0.268 66 T C 0.959 175.479 174.700 -0.299 0.000 1.057 66 T CA 1.856 63.785 62.100 -0.284 0.000 1.136 66 T CB -0.211 68.390 68.868 -0.445 0.000 0.874 66 T HN 0.709 nan 8.240 nan 0.000 0.466 67 H N 1.233 120.288 119.070 -0.025 0.000 2.620 67 H HA 0.514 5.071 4.556 0.002 0.000 0.313 67 H C -0.325 174.933 175.328 -0.118 0.000 1.075 67 H CA -0.273 55.716 56.048 -0.098 0.000 1.397 67 H CB 0.616 30.263 29.762 -0.192 0.000 1.446 67 H HN 0.063 nan 8.280 nan 0.000 0.493 68 K N 3.681 124.079 120.400 -0.002 0.000 2.450 68 K HA 0.472 4.793 4.320 0.002 0.000 0.257 68 K C -1.030 175.555 176.600 -0.026 0.000 0.953 68 K CA -0.256 56.020 56.287 -0.018 0.000 0.844 68 K CB 1.584 34.066 32.500 -0.029 0.000 1.103 68 K HN 0.461 nan 8.250 nan 0.000 0.429 69 I N 2.311 122.863 120.570 -0.030 0.000 2.466 69 I HA 0.302 4.473 4.170 0.002 0.000 0.289 69 I C 0.241 176.384 176.117 0.042 0.000 1.026 69 I CA -0.579 60.696 61.300 -0.042 0.000 1.078 69 I CB 2.142 40.030 38.000 -0.186 0.000 1.249 69 I HN 0.655 nan 8.210 nan 0.000 0.429 70 T N 1.555 116.148 114.554 0.065 0.000 2.870 70 T HA 0.570 4.921 4.350 0.002 0.000 0.277 70 T C -0.659 174.060 174.700 0.033 0.000 1.000 70 T CA -0.683 61.468 62.100 0.085 0.000 0.982 70 T CB 1.396 70.344 68.868 0.133 0.000 1.249 70 T HN 0.490 nan 8.240 nan 0.000 0.589 71 Q N 0.101 119.914 119.800 0.022 0.000 3.021 71 Q HA -0.144 4.197 4.340 0.002 0.000 0.089 71 Q C 1.150 177.134 176.000 -0.027 0.000 1.598 71 Q CA 0.756 56.554 55.803 -0.009 0.000 0.366 71 Q CB -1.402 27.319 28.738 -0.027 0.000 0.605 71 Q HN 1.195 nan 8.270 nan 0.000 0.321 72 S N 1.371 117.051 115.700 -0.034 0.000 2.383 72 S HA -0.144 4.327 4.470 0.002 0.000 0.227 72 S C 1.142 175.714 174.600 -0.047 0.000 1.026 72 S CA 1.380 59.545 58.200 -0.058 0.000 0.981 72 S CB 0.118 63.275 63.200 -0.073 0.000 0.818 72 S HN 0.587 nan 8.310 nan 0.000 0.472 73 N N 2.616 121.303 118.700 -0.021 0.000 2.244 73 N HA 0.150 4.891 4.740 0.002 0.000 0.183 73 N C 1.952 177.408 175.510 -0.090 0.000 1.016 73 N CA 1.339 54.379 53.050 -0.015 0.000 0.866 73 N CB -0.963 37.547 38.487 0.038 0.000 0.980 73 N HN 0.622 nan 8.380 nan 0.000 0.430 74 A N 1.204 123.985 122.820 -0.065 0.000 1.902 74 A HA -0.063 4.258 4.320 0.002 0.000 0.217 74 A C 2.276 179.817 177.584 -0.072 0.000 1.181 74 A CA 0.904 52.899 52.037 -0.070 0.000 0.623 74 A CB -0.625 18.349 19.000 -0.044 0.000 0.818 74 A HN 0.209 nan 8.150 nan 0.000 0.443 75 I N -0.563 119.966 120.570 -0.069 0.000 2.202 75 I HA -0.249 3.922 4.170 0.002 0.000 0.242 75 I C 2.408 178.485 176.117 -0.066 0.000 1.091 75 I CA 1.078 62.347 61.300 -0.051 0.000 1.368 75 I CB -0.402 37.557 38.000 -0.068 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.276 121.414 121.223 -0.143 0.000 2.012 76 L HA -0.229 4.113 4.340 0.002 0.000 0.210 76 L C 2.817 179.418 176.870 -0.447 0.000 1.073 76 L CA 1.569 56.270 54.840 -0.233 0.000 0.748 76 L CB -0.508 41.465 42.059 -0.143 0.000 0.891 76 L HN 0.157 nan 8.230 nan 0.000 0.431 77 R N -1.506 118.667 120.500 -0.546 0.000 2.075 77 R HA -0.213 4.129 4.340 0.002 0.000 0.232 77 R C 2.293 178.433 176.300 -0.266 0.000 1.126 77 R CA 1.649 57.388 56.100 -0.602 0.000 0.963 77 R CB -0.552 29.485 30.300 -0.440 0.000 0.858 77 R HN 0.249 nan 8.270 nan 0.000 0.435 78 Y N 1.572 121.720 120.300 -0.254 0.000 2.053 78 Y HA -0.271 4.281 4.550 0.002 0.000 0.277 78 Y C 1.919 177.724 175.900 -0.158 0.000 1.159 78 Y CA 1.785 59.773 58.100 -0.188 0.000 1.125 78 Y CB -0.335 38.029 38.460 -0.159 0.000 0.969 78 Y HN -0.064 nan 8.280 nan 0.000 0.492 79 I N 0.121 120.592 120.570 -0.164 0.000 2.315 79 I HA -0.258 3.913 4.170 0.002 0.000 0.248 79 I C 2.669 178.724 176.117 -0.103 0.000 1.117 79 I CA 1.105 62.305 61.300 -0.167 0.000 1.404 79 I CB -0.790 37.156 38.000 -0.091 0.000 1.071 79 I HN 0.326 nan 8.210 nan 0.000 0.419 80 A N 0.872 123.598 122.820 -0.157 0.000 1.940 80 A HA -0.200 4.121 4.320 0.002 0.000 0.219 80 A C 2.430 179.976 177.584 -0.062 0.000 1.176 80 A CA 1.509 53.499 52.037 -0.079 0.000 0.631 80 A CB -0.537 18.412 19.000 -0.086 0.000 0.814 80 A HN 0.317 nan 8.150 nan 0.000 0.446 81 R N -0.795 119.613 120.500 -0.153 0.000 2.115 81 R HA -0.042 4.299 4.340 0.002 0.000 0.230 81 R C 2.133 178.310 176.300 -0.205 0.000 1.111 81 R CA 1.312 57.322 56.100 -0.150 0.000 0.976 81 R CB -0.191 30.006 30.300 -0.173 0.000 0.870 81 R HN 0.475 nan 8.270 nan 0.000 0.445 82 K N -0.226 119.985 120.400 -0.315 0.000 2.365 82 K HA -0.111 4.211 4.320 0.002 0.000 0.199 82 K C 0.178 176.424 176.600 -0.589 0.000 1.045 82 K CA 1.127 57.127 56.287 -0.478 0.000 0.962 82 K CB 0.196 32.323 32.500 -0.622 0.000 0.759 82 K HN 0.307 nan 8.250 nan 0.000 0.469 83 H N -1.149 117.843 119.070 -0.131 0.000 2.750 83 H HA 0.152 4.709 4.556 0.002 0.000 0.252 83 H C -0.807 174.495 175.328 -0.044 0.000 1.176 83 H CA -0.259 55.737 56.048 -0.087 0.000 0.987 83 H CB 0.247 29.955 29.762 -0.091 0.000 1.810 83 H HN 0.177 nan 8.280 nan 0.000 0.630 84 N N 1.715 120.429 118.700 0.024 0.000 2.705 84 N HA -0.188 4.553 4.740 0.002 0.000 0.255 84 N C -0.884 174.673 175.510 0.077 0.000 1.008 84 N CA 0.146 53.218 53.050 0.038 0.000 0.742 84 N CB -0.701 37.802 38.487 0.027 0.000 0.906 84 N HN 0.454 nan 8.380 nan 0.000 0.541 85 L N 1.057 122.338 121.223 0.095 0.000 2.999 85 L HA 0.389 4.730 4.340 0.002 0.000 0.263 85 L C -0.323 176.660 176.870 0.189 0.000 1.320 85 L CA -0.489 54.427 54.840 0.127 0.000 0.913 85 L CB 0.702 42.834 42.059 0.123 0.000 1.296 85 L HN 0.220 nan 8.230 nan 0.000 0.546 86 C N -0.341 119.056 119.300 0.161 0.000 2.779 86 C HA 0.731 5.193 4.460 0.002 0.000 0.314 86 C C 1.067 176.147 174.990 0.149 0.000 1.231 86 C CA -0.828 58.315 59.018 0.208 0.000 1.652 86 C CB 1.850 29.681 27.740 0.152 0.000 2.198 86 C HN 0.638 nan 8.230 nan 0.000 0.483 87 G N 1.202 110.094 108.800 0.154 0.000 2.398 87 G HA2 0.330 4.291 3.960 0.002 0.000 0.246 87 G HA3 0.330 4.291 3.960 0.002 0.000 0.246 87 G C 0.215 175.173 174.900 0.097 0.000 1.289 87 G CA 0.183 45.353 45.100 0.116 0.000 0.869 87 G HN 0.911 nan 8.290 nan 0.000 0.543 88 E N 0.606 120.854 120.200 0.079 0.000 2.134 88 E HA 0.028 4.379 4.350 0.002 0.000 0.194 88 E C 1.894 178.528 176.600 0.056 0.000 0.937 88 E CA 0.478 56.916 56.400 0.063 0.000 0.874 88 E CB 0.136 29.868 29.700 0.054 0.000 0.853 88 E HN 0.597 nan 8.360 nan 0.000 0.471 89 S N 0.984 116.717 115.700 0.055 0.000 2.596 89 S HA 0.004 4.475 4.470 0.002 0.000 0.260 89 S C 1.120 175.751 174.600 0.053 0.000 1.336 89 S CA -0.402 57.827 58.200 0.048 0.000 0.993 89 S CB 1.435 64.662 63.200 0.044 0.000 0.923 89 S HN 0.049 nan 8.310 nan 0.000 0.567 90 E N 1.142 121.370 120.200 0.045 0.000 2.049 90 E HA -0.167 4.185 4.350 0.002 0.000 0.198 90 E C 1.841 178.474 176.600 0.055 0.000 1.007 90 E CA 1.882 58.310 56.400 0.047 0.000 0.809 90 E CB -0.314 29.409 29.700 0.038 0.000 0.749 90 E HN 0.726 nan 8.360 nan 0.000 0.450 91 K N -0.066 120.364 120.400 0.051 0.000 2.057 91 K HA -0.165 4.156 4.320 0.002 0.000 0.207 91 K C 2.283 178.928 176.600 0.075 0.000 1.049 91 K CA 1.567 57.887 56.287 0.055 0.000 0.931 91 K CB -0.139 32.384 32.500 0.039 0.000 0.714 91 K HN 0.227 nan 8.250 nan 0.000 0.440 92 E N 0.716 120.961 120.200 0.076 0.000 2.051 92 E HA -0.204 4.148 4.350 0.002 0.000 0.192 92 E C 2.205 178.868 176.600 0.106 0.000 0.991 92 E CA 1.175 57.633 56.400 0.096 0.000 0.799 92 E CB 0.059 29.813 29.700 0.090 0.000 0.748 92 E HN 0.277 nan 8.360 nan 0.000 0.449 93 Q N 0.326 120.182 119.800 0.093 0.000 2.061 93 Q HA -0.202 4.140 4.340 0.002 0.000 0.204 93 Q C 2.344 178.401 176.000 0.095 0.000 0.984 93 Q CA 1.308 57.169 55.803 0.097 0.000 0.846 93 Q CB -0.230 28.558 28.738 0.083 0.000 0.902 93 Q HN 0.338 nan 8.270 nan 0.000 0.421 94 I N 0.364 120.985 120.570 0.086 0.000 2.151 94 I HA -0.356 3.816 4.170 0.002 0.000 0.243 94 I C 2.472 178.656 176.117 0.111 0.000 1.080 94 I CA 1.477 62.829 61.300 0.085 0.000 1.339 94 I CB -0.241 37.806 38.000 0.078 0.000 1.039 94 I HN 0.152 nan 8.210 nan 0.000 0.409 95 R N 0.089 120.682 120.500 0.155 0.000 2.092 95 R HA -0.194 4.147 4.340 0.002 0.000 0.231 95 R C 2.256 178.663 176.300 0.179 0.000 1.119 95 R CA 1.458 57.711 56.100 0.255 0.000 0.970 95 R CB -0.245 30.256 30.300 0.336 0.000 0.864 95 R HN 0.442 nan 8.270 nan 0.000 0.440 96 E N 0.716 120.989 120.200 0.123 0.000 2.047 96 E HA -0.190 4.161 4.350 0.002 0.000 0.191 96 E C 1.099 177.730 176.600 0.053 0.000 0.987 96 E CA 1.580 58.011 56.400 0.052 0.000 0.799 96 E CB 0.139 29.882 29.700 0.071 0.000 0.752 96 E HN 0.210 nan 8.360 nan 0.000 0.449 97 D N 0.591 121.041 120.400 0.083 0.000 2.117 97 D HA -0.153 4.488 4.640 0.002 0.000 0.197 97 D C 2.088 178.407 176.300 0.032 0.000 0.987 97 D CA 0.931 54.977 54.000 0.077 0.000 0.829 97 D CB -0.258 40.585 40.800 0.071 0.000 0.961 97 D HN 0.319 nan 8.370 nan 0.000 0.460 98 I N 0.562 121.136 120.570 0.007 0.000 2.127 98 I HA -0.264 3.908 4.170 0.002 0.000 0.241 98 I C 2.462 178.503 176.117 -0.126 0.000 1.075 98 I CA 0.920 62.182 61.300 -0.063 0.000 1.334 98 I CB -0.194 37.757 38.000 -0.082 0.000 1.040 98 I HN -0.015 nan 8.210 nan 0.000 0.405 99 L N 0.351 121.502 121.223 -0.120 0.000 2.056 99 L HA -0.210 4.131 4.340 0.002 0.000 0.207 99 L C 2.682 179.563 176.870 0.017 0.000 1.078 99 L CA 1.527 56.273 54.840 -0.156 0.000 0.749 99 L CB -0.640 41.372 42.059 -0.078 0.000 0.901 99 L HN 0.354 nan 8.230 nan 0.000 0.433 100 E N 0.446 120.677 120.200 0.052 0.000 2.085 100 E HA -0.264 4.087 4.350 0.002 0.000 0.194 100 E C 1.748 178.411 176.600 0.105 0.000 0.994 100 E CA 1.684 58.157 56.400 0.122 0.000 0.801 100 E CB -0.109 29.702 29.700 0.185 0.000 0.743 100 E HN 0.498 nan 8.360 nan 0.000 0.453 101 N N -0.075 118.651 118.700 0.045 0.000 2.300 101 N HA -0.136 4.605 4.740 0.002 0.000 0.179 101 N C 1.889 177.392 175.510 -0.010 0.000 1.016 101 N CA 1.100 54.162 53.050 0.020 0.000 0.876 101 N CB -0.064 38.423 38.487 -0.000 0.000 0.979 101 N HN 0.233 nan 8.380 nan 0.000 0.432 102 Q N 0.559 120.314 119.800 -0.075 0.000 2.049 102 Q HA 0.020 4.361 4.340 0.002 0.000 0.198 102 Q C 1.599 177.556 176.000 -0.071 0.000 0.971 102 Q CA 1.265 56.979 55.803 -0.148 0.000 0.833 102 Q CB -0.348 28.198 28.738 -0.319 0.000 0.896 102 Q HN 0.135 nan 8.270 nan 0.000 0.434 103 F N -0.174 119.778 119.950 0.005 0.000 2.154 103 F HA -0.208 4.320 4.527 0.002 0.000 0.301 103 F C 2.183 177.971 175.800 -0.020 0.000 1.087 103 F CA 1.538 59.510 58.000 -0.047 0.000 1.274 103 F CB -0.651 38.238 39.000 -0.185 0.000 1.009 103 F HN 0.245 nan 8.300 nan 0.000 0.485 104 M N 0.404 120.101 119.600 0.162 0.000 2.117 104 M HA -0.177 4.305 4.480 0.002 0.000 0.262 104 M C 1.592 177.935 176.300 0.072 0.000 1.065 104 M CA 1.728 57.089 55.300 0.100 0.000 1.114 104 M CB -0.701 31.943 32.600 0.073 0.000 1.361 104 M HN -0.087 nan 8.290 nan 0.000 0.408 105 D N -0.638 119.791 120.400 0.048 0.000 2.117 105 D HA -0.117 4.524 4.640 0.002 0.000 0.197 105 D C 2.024 178.357 176.300 0.056 0.000 0.987 105 D CA 1.635 55.653 54.000 0.030 0.000 0.829 105 D CB -0.308 40.487 40.800 -0.008 0.000 0.961 105 D HN 0.357 nan 8.370 nan 0.000 0.460 106 S N -0.077 115.677 115.700 0.090 0.000 2.368 106 S HA -0.127 4.344 4.470 0.002 0.000 0.224 106 S C 1.857 176.542 174.600 0.141 0.000 1.029 106 S CA 0.654 58.935 58.200 0.135 0.000 0.988 106 S CB 0.035 63.363 63.200 0.214 0.000 0.838 106 S HN 0.238 nan 8.310 nan 0.000 0.462 107 R N 0.951 121.530 120.500 0.133 0.000 2.096 107 R HA -0.088 4.253 4.340 0.002 0.000 0.240 107 R C 2.273 178.639 176.300 0.110 0.000 1.139 107 R CA 1.713 57.885 56.100 0.118 0.000 0.952 107 R CB -0.325 30.038 30.300 0.104 0.000 0.854 107 R HN 0.376 nan 8.270 nan 0.000 0.436 108 M N 0.214 119.862 119.600 0.080 0.000 2.229 108 M HA -0.170 4.312 4.480 0.002 0.000 0.264 108 M C 2.317 178.632 176.300 0.024 0.000 1.063 108 M CA 1.613 56.940 55.300 0.044 0.000 1.114 108 M CB -0.116 32.498 32.600 0.024 0.000 1.387 108 M HN 0.284 nan 8.290 nan 0.000 0.420 109 Q N 0.163 119.995 119.800 0.054 0.000 2.061 109 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 109 Q C 2.078 178.054 176.000 -0.040 0.000 0.984 109 Q CA 1.395 57.238 55.803 0.067 0.000 0.846 109 Q CB -0.325 28.520 28.738 0.179 0.000 0.902 109 Q HN 0.354 nan 8.270 nan 0.000 0.421 110 L N 0.469 121.657 121.223 -0.059 0.000 2.083 110 L HA -0.134 4.207 4.340 0.002 0.000 0.209 110 L C 2.108 178.847 176.870 -0.217 0.000 1.083 110 L CA 2.026 56.669 54.840 -0.328 0.000 0.752 110 L CB -0.738 41.204 42.059 -0.196 0.000 0.899 110 L HN 0.146 nan 8.230 nan 0.000 0.433 111 A N -0.907 121.881 122.820 -0.052 0.000 1.898 111 A HA -0.224 4.097 4.320 0.002 0.000 0.216 111 A C 2.434 179.934 177.584 -0.140 0.000 1.181 111 A CA 1.719 53.658 52.037 -0.163 0.000 0.620 111 A CB -0.587 18.410 19.000 -0.005 0.000 0.819 111 A HN 0.434 nan 8.150 nan 0.000 0.442 112 K N -0.641 119.699 120.400 -0.100 0.000 2.044 112 K HA -0.211 4.110 4.320 0.002 0.000 0.210 112 K C 1.969 178.543 176.600 -0.043 0.000 1.049 112 K CA 1.860 58.108 56.287 -0.065 0.000 0.927 112 K CB -0.365 32.110 32.500 -0.042 0.000 0.713 112 K HN 0.390 nan 8.250 nan 0.000 0.443 113 L N 1.094 122.257 121.223 -0.100 0.000 1.994 113 L HA -0.189 4.153 4.340 0.002 0.000 0.208 113 L C 2.116 179.015 176.870 0.048 0.000 1.071 113 L CA 1.865 56.671 54.840 -0.057 0.000 0.745 113 L CB -0.795 41.108 42.059 -0.261 0.000 0.892 113 L HN 0.232 nan 8.230 nan 0.000 0.431 114 C N -1.076 118.144 119.300 -0.133 0.000 2.522 114 C HA 0.010 4.471 4.460 0.002 0.000 0.271 114 C C 2.083 176.823 174.990 -0.417 0.000 1.425 114 C CA 0.062 58.919 59.018 -0.267 0.000 1.751 114 C CB -1.607 25.918 27.740 -0.359 0.000 1.775 114 C HN 0.603 nan 8.230 nan 0.000 0.557 115 Y N -0.413 119.707 120.300 -0.300 0.000 2.458 115 Y HA 0.190 4.741 4.550 0.002 0.000 0.254 115 Y C 1.083 176.915 175.900 -0.114 0.000 1.120 115 Y CA 0.182 58.141 58.100 -0.236 0.000 1.282 115 Y CB -0.063 38.241 38.460 -0.259 0.000 1.109 115 Y HN 0.206 nan 8.280 nan 0.000 0.526 116 D N 1.037 121.481 120.400 0.073 0.000 2.348 116 D HA 0.037 4.678 4.640 0.002 0.000 0.253 116 D C -1.851 174.508 176.300 0.099 0.000 1.161 116 D CA -1.600 52.450 54.000 0.083 0.000 0.876 116 D CB 1.764 42.615 40.800 0.085 0.000 1.160 116 D HN 0.043 nan 8.370 nan 0.000 0.459 117 P HA -0.104 nan 4.420 nan 0.000 0.216 117 P C 0.313 177.676 177.300 0.104 0.000 1.150 117 P CA 0.955 64.101 63.100 0.076 0.000 0.843 117 P CB 0.272 32.005 31.700 0.055 0.000 0.787 118 D N -1.624 118.832 120.400 0.094 0.000 2.504 118 D HA 0.009 4.650 4.640 0.002 0.000 0.243 118 D C 1.161 177.523 176.300 0.105 0.000 1.203 118 D CA -0.142 53.907 54.000 0.082 0.000 0.847 118 D CB -0.537 40.291 40.800 0.046 0.000 0.973 118 D HN 0.102 nan 8.370 nan 0.000 0.490 119 F N 2.297 122.258 119.950 0.019 0.000 2.063 119 F HA -0.271 4.258 4.527 0.003 0.000 0.298 119 F C 2.043 177.869 175.800 0.043 0.000 1.109 119 F CA 1.607 59.624 58.000 0.029 0.000 1.212 119 F CB 0.242 39.271 39.000 0.049 0.000 0.973 119 F HN -0.101 nan 8.300 nan 0.000 0.480 120 E N 0.699 120.836 120.200 -0.105 0.000 2.058 120 E HA -0.226 4.126 4.350 0.002 0.000 0.194 120 E C 2.221 178.711 176.600 -0.184 0.000 0.997 120 E CA 1.602 57.881 56.400 -0.202 0.000 0.801 120 E CB -0.471 29.225 29.700 -0.007 0.000 0.746 120 E HN 0.516 nan 8.360 nan 0.000 0.450 121 K N -0.116 120.230 120.400 -0.091 0.000 2.217 121 K HA -0.060 4.261 4.320 0.002 0.000 0.202 121 K C 1.851 178.405 176.600 -0.075 0.000 1.051 121 K CA 0.448 56.698 56.287 -0.062 0.000 0.952 121 K CB 0.099 32.586 32.500 -0.022 0.000 0.736 121 K HN -0.019 nan 8.250 nan 0.000 0.453 122 L N 1.010 122.173 121.223 -0.100 0.000 2.354 122 L HA 0.039 4.381 4.340 0.002 0.000 0.212 122 L C 1.962 178.781 176.870 -0.086 0.000 1.091 122 L CA 1.252 56.054 54.840 -0.064 0.000 0.828 122 L CB -0.455 41.590 42.059 -0.024 0.000 0.973 122 L HN 0.018 nan 8.230 nan 0.000 0.461 123 K N 0.305 120.560 120.400 -0.240 0.000 2.034 123 K HA -0.219 4.103 4.320 0.002 0.000 0.214 123 K C -0.468 176.124 176.600 -0.013 0.000 1.051 123 K CA 2.039 58.199 56.287 -0.212 0.000 0.931 123 K CB -0.834 31.357 32.500 -0.514 0.000 0.715 123 K HN 0.210 nan 8.250 nan 0.000 0.446 124 P HA -0.166 nan 4.420 nan 0.000 0.215 124 P C 0.447 177.766 177.300 0.030 0.000 1.153 124 P CA 1.626 64.725 63.100 -0.002 0.000 0.853 124 P CB -0.017 31.669 31.700 -0.024 0.000 0.788 125 E N -1.803 118.416 120.200 0.032 0.000 2.153 125 E HA -0.227 4.124 4.350 0.002 0.000 0.194 125 E C 1.993 178.630 176.600 0.061 0.000 0.988 125 E CA 0.898 57.318 56.400 0.034 0.000 0.811 125 E CB -0.840 28.877 29.700 0.029 0.000 0.746 125 E HN 0.339 nan 8.360 nan 0.000 0.466 126 Y N 1.502 121.792 120.300 -0.017 0.000 2.200 126 Y HA -0.132 4.419 4.550 0.003 0.000 0.290 126 Y C 1.861 177.772 175.900 0.018 0.000 1.137 126 Y CA 1.292 59.387 58.100 -0.009 0.000 1.163 126 Y CB -0.034 38.413 38.460 -0.020 0.000 0.988 126 Y HN -0.070 nan 8.280 nan 0.000 0.518 127 L N -0.004 121.284 121.223 0.109 0.000 2.141 127 L HA -0.217 4.125 4.340 0.002 0.000 0.209 127 L C 2.560 179.409 176.870 -0.035 0.000 1.094 127 L CA 0.954 55.816 54.840 0.037 0.000 0.763 127 L CB -0.593 41.531 42.059 0.109 0.000 0.908 127 L HN 0.302 nan 8.230 nan 0.000 0.437 128 Q N 0.042 119.825 119.800 -0.028 0.000 2.061 128 Q HA -0.207 4.135 4.340 0.002 0.000 0.204 128 Q C 2.387 178.347 176.000 -0.067 0.000 0.984 128 Q CA 1.970 57.752 55.803 -0.034 0.000 0.846 128 Q CB -0.224 28.501 28.738 -0.022 0.000 0.902 128 Q HN 0.560 nan 8.270 nan 0.000 0.421 129 A N 0.486 123.235 122.820 -0.118 0.000 2.067 129 A HA -0.092 4.229 4.320 0.002 0.000 0.217 129 A C 2.038 179.504 177.584 -0.197 0.000 1.156 129 A CA 0.492 52.441 52.037 -0.147 0.000 0.683 129 A CB -0.381 18.523 19.000 -0.159 0.000 0.808 129 A HN 0.295 nan 8.150 nan 0.000 0.455 130 L N 0.680 121.743 121.223 -0.268 0.000 2.012 130 L HA -0.077 4.264 4.340 0.002 0.000 0.210 130 L C -0.756 176.063 176.870 -0.085 0.000 1.073 130 L CA 2.485 57.164 54.840 -0.267 0.000 0.748 130 L CB -1.254 40.651 42.059 -0.256 0.000 0.891 130 L HN 0.157 nan 8.230 nan 0.000 0.431 131 P HA -0.167 nan 4.420 nan 0.000 0.216 131 P C 1.520 178.864 177.300 0.074 0.000 1.150 131 P CA 1.260 64.450 63.100 0.149 0.000 0.837 131 P CB -0.026 31.769 31.700 0.157 0.000 0.786 132 E N -0.871 119.322 120.200 -0.011 0.000 2.051 132 E HA -0.170 4.181 4.350 0.002 0.000 0.192 132 E C 1.888 178.401 176.600 -0.146 0.000 0.991 132 E CA 0.984 57.349 56.400 -0.059 0.000 0.799 132 E CB -0.755 28.904 29.700 -0.068 0.000 0.748 132 E HN 0.201 nan 8.360 nan 0.000 0.449 133 M N 0.074 119.576 119.600 -0.163 0.000 2.073 133 M HA -0.239 4.242 4.480 0.002 0.000 0.258 133 M C 1.926 178.103 176.300 -0.206 0.000 1.070 133 M CA 1.401 56.579 55.300 -0.204 0.000 1.103 133 M CB -0.088 32.432 32.600 -0.134 0.000 1.321 133 M HN 0.101 nan 8.290 nan 0.000 0.405 134 L N 0.595 121.706 121.223 -0.186 0.000 2.083 134 L HA -0.210 4.132 4.340 0.002 0.000 0.209 134 L C 2.386 178.846 176.870 -0.682 0.000 1.083 134 L CA 1.713 56.344 54.840 -0.348 0.000 0.752 134 L CB -1.541 40.207 42.059 -0.519 0.000 0.899 134 L HN 0.404 nan 8.230 nan 0.000 0.433 135 K N -0.126 119.892 120.400 -0.636 0.000 2.057 135 K HA -0.172 4.149 4.320 0.002 0.000 0.207 135 K C 2.160 178.633 176.600 -0.213 0.000 1.049 135 K CA 1.232 57.281 56.287 -0.398 0.000 0.931 135 K CB -0.058 32.429 32.500 -0.021 0.000 0.714 135 K HN 0.267 nan 8.250 nan 0.000 0.440 136 L N -0.059 121.017 121.223 -0.246 0.000 2.083 136 L HA -0.200 4.141 4.340 0.002 0.000 0.209 136 L C 2.396 179.141 176.870 -0.209 0.000 1.083 136 L CA 1.147 55.836 54.840 -0.251 0.000 0.752 136 L CB -0.559 41.262 42.059 -0.397 0.000 0.899 136 L HN 0.167 nan 8.230 nan 0.000 0.433 137 Y N -0.565 119.650 120.300 -0.143 0.000 2.181 137 Y HA -0.247 4.305 4.550 0.002 0.000 0.288 137 Y C 3.083 179.035 175.900 0.086 0.000 1.146 137 Y CA 1.420 59.508 58.100 -0.019 0.000 1.164 137 Y CB -0.798 37.631 38.460 -0.052 0.000 0.982 137 Y HN 0.125 nan 8.280 nan 0.000 0.515 138 S N -0.464 115.283 115.700 0.078 0.000 2.356 138 S HA -0.242 4.230 4.470 0.002 0.000 0.223 138 S C 2.009 176.649 174.600 0.067 0.000 1.032 138 S CA 1.561 59.787 58.200 0.042 0.000 1.005 138 S CB -0.251 62.944 63.200 -0.008 0.000 0.867 138 S HN 0.549 nan 8.310 nan 0.000 0.449 139 Q N -0.880 118.959 119.800 0.066 0.000 2.096 139 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 139 Q C 1.884 177.936 176.000 0.087 0.000 0.982 139 Q CA 1.850 57.691 55.803 0.064 0.000 0.850 139 Q CB -0.294 28.475 28.738 0.050 0.000 0.901 139 Q HN 0.682 nan 8.270 nan 0.000 0.422 140 F N 0.520 120.467 119.950 -0.006 0.000 2.186 140 F HA -0.190 4.339 4.527 0.002 0.000 0.299 140 F C 1.867 177.659 175.800 -0.013 0.000 1.090 140 F CA 0.938 58.953 58.000 0.024 0.000 1.307 140 F CB -0.009 39.051 39.000 0.099 0.000 1.019 140 F HN 0.074 nan 8.300 nan 0.000 0.489 141 L N 0.007 121.253 121.223 0.038 0.000 2.179 141 L HA 0.224 4.566 4.340 0.002 0.000 0.208 141 L C 1.776 178.508 176.870 -0.230 0.000 1.096 141 L CA 1.393 56.050 54.840 -0.305 0.000 0.779 141 L CB -1.068 40.581 42.059 -0.684 0.000 0.922 141 L HN 0.379 nan 8.230 nan 0.000 0.443 142 G N 0.044 108.767 108.800 -0.128 0.000 2.660 142 G HA2 -0.419 3.542 3.960 0.002 0.000 0.321 142 G HA3 -0.419 3.542 3.960 0.002 0.000 0.321 142 G C 0.964 175.804 174.900 -0.100 0.000 1.246 142 G CA 0.611 45.654 45.100 -0.096 0.000 1.000 142 G HN 0.300 nan 8.290 nan 0.000 0.550 143 K N 1.548 121.889 120.400 -0.099 0.000 2.358 143 K HA 0.150 4.471 4.320 0.002 0.000 0.197 143 K C 1.191 177.723 176.600 -0.113 0.000 1.025 143 K CA 0.215 56.449 56.287 -0.089 0.000 1.104 143 K CB 0.519 32.980 32.500 -0.065 0.000 0.855 143 K HN 0.676 nan 8.250 nan 0.000 0.531 144 Q N 1.362 121.077 119.800 -0.142 0.000 2.340 144 Q HA 0.052 4.393 4.340 0.002 0.000 0.249 144 Q C -1.550 174.324 176.000 -0.209 0.000 0.957 144 Q CA -1.515 54.203 55.803 -0.141 0.000 0.882 144 Q CB 0.543 29.208 28.738 -0.122 0.000 1.235 144 Q HN -0.085 nan 8.270 nan 0.000 0.439 145 P HA -0.138 nan 4.420 nan 0.000 0.217 145 P C -0.662 176.168 177.300 -0.784 0.000 1.151 145 P CA 1.319 64.060 63.100 -0.599 0.000 0.828 145 P CB 0.262 31.543 31.700 -0.699 0.000 0.788 146 W N -2.670 118.683 121.300 0.088 0.000 2.820 146 W HA 0.448 5.109 4.660 0.002 0.000 0.350 146 W C 1.069 177.643 176.519 0.093 0.000 1.116 146 W CA -0.978 56.483 57.345 0.194 0.000 1.146 146 W CB 0.128 29.707 29.460 0.198 0.000 1.433 146 W HN -0.315 nan 8.180 nan 0.000 0.561 147 F N 0.661 120.867 119.950 0.427 0.000 2.293 147 F HA -0.082 4.447 4.527 0.002 0.000 0.300 147 F C 1.836 177.780 175.800 0.241 0.000 1.086 147 F CA 1.315 59.484 58.000 0.281 0.000 1.375 147 F CB -0.077 39.088 39.000 0.276 0.000 1.045 147 F HN 0.130 nan 8.300 nan 0.000 0.516 148 L N -1.403 120.048 121.223 0.380 0.000 2.567 148 L HA 0.291 4.632 4.340 0.002 0.000 0.225 148 L C 1.439 178.410 176.870 0.168 0.000 1.119 148 L CA 0.626 55.611 54.840 0.241 0.000 0.871 148 L CB -0.560 41.617 42.059 0.197 0.000 1.036 148 L HN 0.372 nan 8.230 nan 0.000 0.459 149 G N -0.120 108.792 108.800 0.187 0.000 1.954 149 G HA2 -0.220 3.742 3.960 0.002 0.000 0.169 149 G HA3 -0.220 3.742 3.960 0.002 0.000 0.169 149 G C -0.026 174.985 174.900 0.185 0.000 1.013 149 G CA 0.045 45.217 45.100 0.120 0.000 1.258 149 G HN 0.022 nan 8.290 nan 0.000 0.442 150 D N 1.565 122.071 120.400 0.176 0.000 2.183 150 D HA 0.135 4.776 4.640 0.002 0.000 0.205 150 D C 1.243 177.757 176.300 0.356 0.000 0.962 150 D CA 1.488 55.613 54.000 0.209 0.000 0.849 150 D CB 0.047 40.924 40.800 0.129 0.000 0.978 150 D HN 0.672 nan 8.370 nan 0.000 0.488 151 K N 0.514 121.077 120.400 0.271 0.000 2.138 151 K HA 0.437 4.759 4.320 0.002 0.000 0.263 151 K C -0.076 176.563 176.600 0.065 0.000 0.965 151 K CA -0.717 55.675 56.287 0.176 0.000 0.868 151 K CB 2.309 34.872 32.500 0.105 0.000 1.083 151 K HN -0.116 nan 8.250 nan 0.000 0.443 152 I N 3.003 123.371 120.570 -0.337 0.000 2.529 152 I HA 0.068 4.239 4.170 0.002 0.000 0.284 152 I C -0.291 175.720 176.117 -0.176 0.000 1.082 152 I CA 0.336 61.226 61.300 -0.683 0.000 1.406 152 I CB 0.868 37.996 38.000 -1.453 0.000 1.405 152 I HN 1.064 nan 8.210 nan 0.000 0.548 153 T N 2.878 117.414 114.554 -0.030 0.000 2.693 153 T HA 0.300 4.651 4.350 0.002 0.000 0.278 153 T C 0.690 175.507 174.700 0.194 0.000 0.994 153 T CA -0.406 61.749 62.100 0.091 0.000 1.033 153 T CB 0.784 69.699 68.868 0.078 0.000 1.342 153 T HN 0.560 nan 8.240 nan 0.000 0.538 154 F N 1.263 121.282 119.950 0.115 0.000 2.171 154 F HA -0.007 4.521 4.527 0.002 0.000 0.300 154 F C 2.157 178.075 175.800 0.197 0.000 1.090 154 F CA 1.257 59.322 58.000 0.108 0.000 1.293 154 F CB -1.462 37.525 39.000 -0.022 0.000 1.013 154 F HN 0.334 nan 8.300 nan 0.000 0.486 155 V N -1.044 118.468 119.914 -0.669 0.000 2.568 155 V HA -0.253 3.868 4.120 0.002 0.000 0.253 155 V C 1.894 177.897 176.094 -0.152 0.000 1.072 155 V CA 2.176 64.210 62.300 -0.443 0.000 1.084 155 V CB -1.042 30.554 31.823 -0.378 0.000 0.676 155 V HN 0.371 nan 8.190 nan 0.000 0.469 156 D N 0.360 120.812 120.400 0.086 0.000 2.149 156 D HA -0.145 4.497 4.640 0.002 0.000 0.198 156 D C 1.905 178.221 176.300 0.027 0.000 0.990 156 D CA 1.773 55.930 54.000 0.261 0.000 0.839 156 D CB -0.196 40.800 40.800 0.327 0.000 0.948 156 D HN 0.596 nan 8.370 nan 0.000 0.460 157 F N 0.836 120.770 119.950 -0.027 0.000 2.259 157 F HA 0.022 4.550 4.527 0.002 0.000 0.298 157 F C 2.402 178.115 175.800 -0.145 0.000 1.088 157 F CA 0.312 58.271 58.000 -0.069 0.000 1.358 157 F CB -0.338 38.685 39.000 0.038 0.000 1.040 157 F HN -0.091 nan 8.300 nan 0.000 0.505 158 I N -0.165 120.393 120.570 -0.021 0.000 2.133 158 I HA -0.287 3.884 4.170 0.002 0.000 0.238 158 I C 2.739 178.449 176.117 -0.679 0.000 1.074 158 I CA 1.147 62.298 61.300 -0.249 0.000 1.342 158 I CB -1.042 36.834 38.000 -0.207 0.000 1.053 158 I HN 0.075 nan 8.210 nan 0.000 0.404 159 A N 0.665 122.820 122.820 -1.108 0.000 1.915 159 A HA -0.345 3.976 4.320 0.002 0.000 0.220 159 A C 2.347 179.566 177.584 -0.610 0.000 1.198 159 A CA 2.481 53.606 52.037 -1.519 0.000 0.647 159 A CB -1.392 16.894 19.000 -1.190 0.000 0.825 159 A HN 0.598 nan 8.150 nan 0.000 0.456 160 Y N 0.719 120.794 120.300 -0.375 0.000 2.114 160 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 160 Y C 2.134 177.888 175.900 -0.243 0.000 1.143 160 Y CA 2.186 60.081 58.100 -0.341 0.000 1.135 160 Y CB -0.604 37.149 38.460 -1.178 0.000 0.980 160 Y HN 0.460 nan 8.280 nan 0.000 0.499 161 D N -0.283 119.936 120.400 -0.302 0.000 2.092 161 D HA -0.226 4.416 4.640 0.002 0.000 0.193 161 D C 2.323 178.482 176.300 -0.235 0.000 0.994 161 D CA 2.246 56.142 54.000 -0.173 0.000 0.828 161 D CB -0.629 40.204 40.800 0.056 0.000 0.963 161 D HN 0.304 nan 8.370 nan 0.000 0.450 162 V N -0.249 119.509 119.914 -0.260 0.000 2.548 162 V HA -0.077 4.044 4.120 0.002 0.000 0.249 162 V C 2.260 178.269 176.094 -0.142 0.000 1.055 162 V CA 1.193 63.395 62.300 -0.163 0.000 1.065 162 V CB -0.432 31.346 31.823 -0.074 0.000 0.681 162 V HN 0.307 nan 8.190 nan 0.000 0.462 163 L N -0.131 120.957 121.223 -0.226 0.000 2.044 163 L HA -0.033 4.308 4.340 0.002 0.000 0.205 163 L C 2.921 179.733 176.870 -0.096 0.000 1.075 163 L CA 1.993 56.761 54.840 -0.119 0.000 0.747 163 L CB -0.733 41.275 42.059 -0.085 0.000 0.903 163 L HN 0.366 nan 8.230 nan 0.000 0.435 164 E N 1.267 121.318 120.200 -0.249 0.000 2.110 164 E HA -0.248 4.103 4.350 0.002 0.000 0.193 164 E C 2.220 178.763 176.600 -0.096 0.000 0.988 164 E CA 1.417 57.675 56.400 -0.237 0.000 0.804 164 E CB 0.068 29.389 29.700 -0.631 0.000 0.745 164 E HN 0.504 nan 8.360 nan 0.000 0.458 165 R N 0.041 120.478 120.500 -0.106 0.000 2.148 165 R HA -0.024 4.317 4.340 0.002 0.000 0.227 165 R C 1.710 178.060 176.300 0.084 0.000 1.103 165 R CA 1.618 57.710 56.100 -0.014 0.000 0.983 165 R CB -0.481 29.779 30.300 -0.067 0.000 0.874 165 R HN 0.040 nan 8.270 nan 0.000 0.451 166 N N 0.821 119.565 118.700 0.074 0.000 2.188 166 N HA -0.186 4.555 4.740 0.002 0.000 0.184 166 N C 1.785 177.410 175.510 0.193 0.000 1.018 166 N CA 1.299 54.443 53.050 0.156 0.000 0.858 166 N CB -0.024 38.548 38.487 0.142 0.000 0.989 166 N HN 0.388 nan 8.380 nan 0.000 0.426 167 Q N 0.674 120.555 119.800 0.135 0.000 2.224 167 Q HA -0.090 4.251 4.340 0.002 0.000 0.203 167 Q C 1.844 177.936 176.000 0.154 0.000 0.970 167 Q CA 0.974 56.859 55.803 0.136 0.000 0.865 167 Q CB 0.175 28.979 28.738 0.110 0.000 0.922 167 Q HN 0.393 nan 8.270 nan 0.000 0.445 168 V N -1.162 118.859 119.914 0.179 0.000 2.951 168 V HA -0.067 4.054 4.120 0.002 0.000 0.255 168 V C 1.690 177.991 176.094 0.345 0.000 1.088 168 V CA 1.025 63.470 62.300 0.241 0.000 1.109 168 V CB -0.546 31.416 31.823 0.231 0.000 0.724 168 V HN 0.413 nan 8.190 nan 0.000 0.471 169 F N 1.936 121.937 119.950 0.085 0.000 2.118 169 F HA 0.269 4.798 4.527 0.002 0.000 0.293 169 F C 1.300 177.071 175.800 -0.049 0.000 1.102 169 F CA 1.469 59.363 58.000 -0.176 0.000 1.247 169 F CB 0.311 39.077 39.000 -0.391 0.000 1.017 169 F HN 0.359 nan 8.300 nan 0.000 0.475 170 E N 0.289 120.563 120.200 0.124 0.000 2.331 170 E HA 0.310 4.661 4.350 0.002 0.000 0.243 170 E C -2.255 174.403 176.600 0.096 0.000 0.925 170 E CA -2.957 53.474 56.400 0.052 0.000 0.760 170 E CB 1.181 30.958 29.700 0.129 0.000 1.254 170 E HN -0.043 nan 8.360 nan 0.000 0.419 171 P HA -0.157 nan 4.420 nan 0.000 0.219 171 P C 0.889 178.239 177.300 0.084 0.000 1.146 171 P CA 1.309 64.461 63.100 0.087 0.000 0.808 171 P CB 0.262 32.006 31.700 0.072 0.000 0.779 172 S N -1.290 114.452 115.700 0.071 0.000 2.562 172 S HA -0.092 4.379 4.470 0.002 0.000 0.221 172 S C 1.941 176.595 174.600 0.089 0.000 0.975 172 S CA 0.584 58.823 58.200 0.065 0.000 0.918 172 S CB -1.889 61.336 63.200 0.041 0.000 0.772 172 S HN 0.392 nan 8.310 nan 0.000 0.531 173 C N -0.012 119.361 119.300 0.122 0.000 2.419 173 C HA 0.219 4.680 4.460 0.002 0.000 0.283 173 C C 1.846 176.986 174.990 0.249 0.000 1.373 173 C CA -0.072 59.046 59.018 0.167 0.000 1.781 173 C CB -1.705 26.138 27.740 0.173 0.000 1.886 173 C HN 0.448 nan 8.230 nan 0.000 0.520 174 L N 0.976 122.332 121.223 0.222 0.000 2.607 174 L HA 0.233 4.574 4.340 0.002 0.000 0.228 174 L C 1.724 178.718 176.870 0.208 0.000 1.123 174 L CA 1.091 56.110 54.840 0.299 0.000 0.890 174 L CB -0.616 41.577 42.059 0.224 0.000 1.103 174 L HN 0.179 nan 8.230 nan 0.000 0.468 175 D N 0.365 120.819 120.400 0.089 0.000 2.144 175 D HA -0.113 4.529 4.640 0.002 0.000 0.199 175 D C 2.103 178.332 176.300 -0.119 0.000 0.984 175 D CA 1.383 55.383 54.000 0.001 0.000 0.834 175 D CB 0.120 40.914 40.800 -0.010 0.000 0.955 175 D HN 0.277 nan 8.370 nan 0.000 0.465 176 A N -0.553 122.069 122.820 -0.329 0.000 2.235 176 A HA 0.050 4.372 4.320 0.002 0.000 0.208 176 A C 0.023 177.128 177.584 -0.799 0.000 1.172 176 A CA 0.175 51.822 52.037 -0.650 0.000 0.786 176 A CB -0.343 18.097 19.000 -0.933 0.000 0.804 176 A HN 0.085 nan 8.150 nan 0.000 0.479 177 F N -1.074 118.900 119.950 0.039 0.000 2.660 177 F HA 0.355 4.884 4.527 0.002 0.000 0.352 177 F C -2.154 173.675 175.800 0.048 0.000 1.257 177 F CA -2.421 55.606 58.000 0.046 0.000 1.200 177 F CB 1.307 40.345 39.000 0.064 0.000 1.473 177 F HN -0.027 nan 8.300 nan 0.000 0.561 178 P HA -0.153 nan 4.420 nan 0.000 0.217 178 P C 1.196 178.561 177.300 0.110 0.000 1.150 178 P CA 1.571 64.729 63.100 0.096 0.000 0.832 178 P CB 0.097 31.825 31.700 0.047 0.000 0.787 179 N N -0.399 118.368 118.700 0.111 0.000 2.309 179 N HA -0.090 4.651 4.740 0.002 0.000 0.182 179 N C 1.651 177.227 175.510 0.110 0.000 1.018 179 N CA 0.616 53.709 53.050 0.072 0.000 0.876 179 N CB -0.913 37.589 38.487 0.025 0.000 0.972 179 N HN 0.113 nan 8.380 nan 0.000 0.434 180 L N 0.378 121.699 121.223 0.163 0.000 2.072 180 L HA -0.011 4.330 4.340 0.002 0.000 0.205 180 L C 2.592 179.619 176.870 0.262 0.000 1.079 180 L CA 1.012 55.977 54.840 0.209 0.000 0.752 180 L CB -0.353 41.825 42.059 0.197 0.000 0.906 180 L HN 0.171 nan 8.230 nan 0.000 0.436 181 K N 0.192 120.717 120.400 0.209 0.000 2.032 181 K HA -0.192 4.129 4.320 0.002 0.000 0.209 181 K C 1.735 178.428 176.600 0.155 0.000 1.048 181 K CA 1.762 58.154 56.287 0.175 0.000 0.927 181 K CB -0.078 32.501 32.500 0.131 0.000 0.712 181 K HN 0.235 nan 8.250 nan 0.000 0.441 182 D N 0.110 120.582 120.400 0.121 0.000 2.144 182 D HA -0.176 4.465 4.640 0.002 0.000 0.199 182 D C 1.588 177.929 176.300 0.068 0.000 0.984 182 D CA 0.801 54.841 54.000 0.067 0.000 0.834 182 D CB -0.278 40.536 40.800 0.023 0.000 0.955 182 D HN 0.101 nan 8.370 nan 0.000 0.465 183 F N 1.694 121.637 119.950 -0.012 0.000 2.043 183 F HA -0.249 4.279 4.527 0.002 0.000 0.297 183 F C 2.096 177.980 175.800 0.140 0.000 1.121 183 F CA 1.261 59.264 58.000 0.005 0.000 1.199 183 F CB -0.193 38.843 39.000 0.059 0.000 0.968 183 F HN -0.163 nan 8.300 nan 0.000 0.478 184 I N 0.460 121.185 120.570 0.259 0.000 2.113 184 I HA -0.360 3.812 4.170 0.002 0.000 0.242 184 I C 2.522 178.733 176.117 0.157 0.000 1.064 184 I CA 1.979 63.438 61.300 0.265 0.000 1.320 184 I CB -1.862 36.314 38.000 0.294 0.000 1.028 184 I HN 0.210 nan 8.210 nan 0.000 0.406 185 S N 0.370 116.128 115.700 0.097 0.000 2.356 185 S HA -0.228 4.243 4.470 0.002 0.000 0.223 185 S C 2.067 176.656 174.600 -0.018 0.000 1.032 185 S CA 1.388 59.615 58.200 0.046 0.000 1.005 185 S CB -0.519 62.701 63.200 0.034 0.000 0.867 185 S HN 0.349 nan 8.310 nan 0.000 0.449 186 R N 0.423 120.875 120.500 -0.080 0.000 2.113 186 R HA -0.164 4.177 4.340 0.002 0.000 0.244 186 R C 2.068 178.329 176.300 -0.066 0.000 1.142 186 R CA 1.818 57.834 56.100 -0.140 0.000 0.953 186 R CB -0.479 29.599 30.300 -0.371 0.000 0.860 186 R HN 0.452 nan 8.270 nan 0.000 0.438 187 F N 1.194 120.984 119.950 -0.266 0.000 2.098 187 F HA -0.078 4.450 4.527 0.002 0.000 0.294 187 F C 1.828 177.429 175.800 -0.331 0.000 1.107 187 F CA 1.644 59.443 58.000 -0.335 0.000 1.234 187 F CB -0.023 38.601 39.000 -0.627 0.000 1.002 187 F HN 0.061 nan 8.300 nan 0.000 0.472 188 E N -0.455 119.690 120.200 -0.091 0.000 2.338 188 E HA -0.093 4.258 4.350 0.002 0.000 0.197 188 E C 2.052 178.560 176.600 -0.154 0.000 1.007 188 E CA 0.704 57.030 56.400 -0.123 0.000 0.849 188 E CB -0.400 29.324 29.700 0.041 0.000 0.774 188 E HN 0.551 nan 8.360 nan 0.000 0.506 189 G N 0.540 109.264 108.800 -0.128 0.000 3.042 189 G HA2 0.095 4.056 3.960 0.002 0.000 0.212 189 G HA3 0.095 4.056 3.960 0.002 0.000 0.212 189 G C 0.501 175.344 174.900 -0.095 0.000 1.166 189 G CA -0.360 44.687 45.100 -0.088 0.000 0.767 189 G HN 0.010 nan 8.290 nan 0.000 0.546 190 L N 1.157 122.282 121.223 -0.163 0.000 2.455 190 L HA 0.068 4.409 4.340 0.002 0.000 0.272 190 L C 1.907 178.723 176.870 -0.090 0.000 1.174 190 L CA -0.414 54.352 54.840 -0.122 0.000 0.869 190 L CB 0.978 42.897 42.059 -0.234 0.000 1.130 190 L HN 0.192 nan 8.230 nan 0.000 0.474 191 E N 3.517 123.692 120.200 -0.040 0.000 2.068 191 E HA -0.268 4.083 4.350 0.002 0.000 0.207 191 E C 1.518 178.092 176.600 -0.043 0.000 1.032 191 E CA 1.997 58.373 56.400 -0.040 0.000 0.839 191 E CB 0.249 29.929 29.700 -0.033 0.000 0.758 191 E HN 0.566 nan 8.360 nan 0.000 0.457 192 K N -0.105 120.272 120.400 -0.039 0.000 2.167 192 K HA -0.047 4.274 4.320 0.002 0.000 0.203 192 K C 2.311 178.911 176.600 -0.001 0.000 1.052 192 K CA 0.524 56.795 56.287 -0.027 0.000 0.956 192 K CB -0.065 32.398 32.500 -0.062 0.000 0.735 192 K HN 0.256 nan 8.250 nan 0.000 0.451 193 I N 1.195 121.731 120.570 -0.058 0.000 2.252 193 I HA -0.185 3.986 4.170 0.002 0.000 0.245 193 I C 2.522 178.583 176.117 -0.093 0.000 1.102 193 I CA 1.046 62.281 61.300 -0.108 0.000 1.385 193 I CB -1.080 36.652 38.000 -0.447 0.000 1.064 193 I HN 0.099 nan 8.210 nan 0.000 0.414 194 S N 0.672 116.300 115.700 -0.121 0.000 2.353 194 S HA -0.163 4.309 4.470 0.002 0.000 0.222 194 S C 2.247 176.793 174.600 -0.090 0.000 1.035 194 S CA 1.634 59.765 58.200 -0.115 0.000 1.025 194 S CB -0.167 62.979 63.200 -0.089 0.000 0.902 194 S HN 0.503 nan 8.310 nan 0.000 0.440 195 A N 0.158 122.955 122.820 -0.038 0.000 1.908 195 A HA -0.127 4.194 4.320 0.002 0.000 0.218 195 A C 2.019 179.618 177.584 0.025 0.000 1.181 195 A CA 1.934 53.966 52.037 -0.009 0.000 0.627 195 A CB -1.181 17.824 19.000 0.009 0.000 0.818 195 A HN 0.735 nan 8.150 nan 0.000 0.445 196 Y N 0.031 120.285 120.300 -0.077 0.000 2.128 196 Y HA -0.183 4.369 4.550 0.002 0.000 0.284 196 Y C 2.273 178.091 175.900 -0.136 0.000 1.154 196 Y CA 2.083 60.158 58.100 -0.041 0.000 1.149 196 Y CB -0.402 38.062 38.460 0.007 0.000 0.976 196 Y HN 0.287 nan 8.280 nan 0.000 0.505 197 M N -0.393 118.923 119.600 -0.474 0.000 2.374 197 M HA -0.168 4.313 4.480 0.002 0.000 0.264 197 M C 1.729 177.685 176.300 -0.574 0.000 1.067 197 M CA 1.539 56.188 55.300 -1.084 0.000 1.103 197 M CB -0.091 31.951 32.600 -0.930 0.000 1.402 197 M HN 0.083 nan 8.290 nan 0.000 0.444 198 K N -0.002 120.234 120.400 -0.273 0.000 2.444 198 K HA 0.034 4.356 4.320 0.002 0.000 0.193 198 K C 0.728 177.287 176.600 -0.068 0.000 1.024 198 K CA -0.006 56.205 56.287 -0.127 0.000 1.077 198 K CB 0.272 32.724 32.500 -0.080 0.000 0.833 198 K HN 0.283 nan 8.250 nan 0.000 0.517 199 S N -0.773 114.877 115.700 -0.083 0.000 2.693 199 S HA 0.095 4.566 4.470 0.002 0.000 0.276 199 S C 1.222 175.829 174.600 0.012 0.000 1.192 199 S CA -0.357 57.834 58.200 -0.015 0.000 0.994 199 S CB 1.653 64.871 63.200 0.031 0.000 1.012 199 S HN 0.132 nan 8.310 nan 0.000 0.550 200 S N 0.684 116.404 115.700 0.033 0.000 2.481 200 S HA -0.050 4.422 4.470 0.002 0.000 0.231 200 S C 1.615 176.250 174.600 0.058 0.000 0.996 200 S CA 0.156 58.381 58.200 0.042 0.000 0.942 200 S CB -0.535 62.686 63.200 0.034 0.000 0.768 200 S HN 0.763 nan 8.310 nan 0.000 0.520 201 R N 0.006 120.555 120.500 0.082 0.000 2.092 201 R HA 0.149 4.491 4.340 0.002 0.000 0.231 201 R C 0.398 176.763 176.300 0.109 0.000 1.119 201 R CA 0.475 56.661 56.100 0.143 0.000 0.970 201 R CB -0.533 29.953 30.300 0.310 0.000 0.864 201 R HN 0.463 nan 8.270 nan 0.000 0.440 202 F N 1.925 121.712 119.950 -0.271 0.000 2.612 202 F HA -0.013 4.516 4.527 0.002 0.000 0.389 202 F C 0.115 175.878 175.800 -0.061 0.000 1.055 202 F CA -0.213 57.557 58.000 -0.383 0.000 1.232 202 F CB 0.415 39.132 39.000 -0.472 0.000 1.044 202 F HN -0.130 nan 8.300 nan 0.000 0.560 203 L N 10.352 131.259 121.223 -0.526 0.000 2.529 203 L HA 0.444 4.786 4.340 0.002 0.000 0.246 203 L C -2.038 174.543 176.870 -0.482 0.000 1.394 203 L CA -1.345 53.283 54.840 -0.353 0.000 0.906 203 L CB 0.819 42.841 42.059 -0.063 0.000 1.170 203 L HN 0.401 nan 8.230 nan 0.000 0.501 204 P HA 0.092 nan 4.420 nan 0.000 0.245 204 P C 0.085 177.177 177.300 -0.347 0.000 1.206 204 P CA 0.355 63.116 63.100 -0.565 0.000 0.781 204 P CB 0.514 31.946 31.700 -0.445 0.000 0.994 205 R N -0.488 119.852 120.500 -0.267 0.000 2.707 205 R HA 0.505 4.846 4.340 0.002 0.000 0.272 205 R C -2.849 173.356 176.300 -0.158 0.000 1.011 205 R CA -2.129 53.845 56.100 -0.209 0.000 0.893 205 R CB 1.528 31.723 30.300 -0.175 0.000 1.233 205 R HN -0.180 nan 8.270 nan 0.000 0.464 206 P HA 0.009 nan 4.420 nan 0.000 0.271 206 P C 0.538 177.709 177.300 -0.216 0.000 1.218 206 P CA -0.304 62.684 63.100 -0.188 0.000 0.780 206 P CB 0.702 32.314 31.700 -0.148 0.000 0.901 207 V N 1.141 120.867 119.914 -0.315 0.000 2.295 207 V HA -0.167 3.954 4.120 0.002 0.000 0.246 207 V C 0.904 176.702 176.094 -0.493 0.000 1.049 207 V CA 1.808 63.823 62.300 -0.474 0.000 1.024 207 V CB -0.943 30.518 31.823 -0.602 0.000 0.648 207 V HN 0.396 nan 8.190 nan 0.000 0.447 208 F N -0.601 119.322 119.950 -0.045 0.000 2.671 208 F HA 0.550 5.078 4.527 0.002 0.000 0.373 208 F C 0.881 176.633 175.800 -0.080 0.000 1.122 208 F CA -0.789 57.213 58.000 0.002 0.000 1.082 208 F CB 0.604 39.571 39.000 -0.055 0.000 1.399 208 F HN -0.089 nan 8.300 nan 0.000 0.509 209 T N -2.016 112.644 114.554 0.177 0.000 2.788 209 T HA 0.216 4.567 4.350 0.002 0.000 0.287 209 T C 0.782 175.370 174.700 -0.187 0.000 1.007 209 T CA -0.616 61.424 62.100 -0.100 0.000 1.005 209 T CB 0.640 69.368 68.868 -0.234 0.000 1.012 209 T HN 0.565 nan 8.240 nan 0.000 0.530 210 K N 0.313 120.574 120.400 -0.233 0.000 2.360 210 K HA -0.027 4.294 4.320 0.002 0.000 0.201 210 K C 2.014 178.403 176.600 -0.351 0.000 1.046 210 K CA 1.218 57.394 56.287 -0.185 0.000 0.940 210 K CB -0.343 32.145 32.500 -0.020 0.000 0.748 210 K HN 0.631 nan 8.250 nan 0.000 0.465 211 M N 0.605 119.862 119.600 -0.573 0.000 2.562 211 M HA 0.031 4.512 4.480 0.002 0.000 0.257 211 M C 0.787 176.787 176.300 -0.500 0.000 1.099 211 M CA 0.023 54.904 55.300 -0.699 0.000 1.099 211 M CB -0.043 32.196 32.600 -0.602 0.000 1.427 211 M HN -0.010 nan 8.290 nan 0.000 0.489 212 A N 0.590 123.009 122.820 -0.670 0.000 2.445 212 A HA 0.247 4.569 4.320 0.002 0.000 0.242 212 A C 1.294 178.574 177.584 -0.507 0.000 1.075 212 A CA -0.391 51.072 52.037 -0.957 0.000 0.777 212 A CB 0.437 18.900 19.000 -0.894 0.000 1.013 212 A HN 0.113 nan 8.150 nan 0.000 0.493 213 V N 0.678 120.313 119.914 -0.465 0.000 2.346 213 V HA -0.080 4.042 4.120 0.002 0.000 0.244 213 V C 0.782 176.648 176.094 -0.380 0.000 1.037 213 V CA 1.331 63.432 62.300 -0.330 0.000 1.029 213 V CB -0.696 30.978 31.823 -0.248 0.000 0.663 213 V HN 0.832 nan 8.190 nan 0.000 0.454 214 W N -0.045 120.838 121.300 -0.694 0.000 2.478 214 W HA 0.573 5.235 4.660 0.003 0.000 0.318 214 W C 0.811 177.244 176.519 -0.143 0.000 1.062 214 W CA 0.137 57.190 57.345 -0.487 0.000 1.210 214 W CB 1.230 30.308 29.460 -0.637 0.000 1.325 214 W HN 0.322 nan 8.180 nan 0.000 0.496 215 G N 4.589 112.891 108.800 -0.831 0.000 2.182 215 G HA2 -0.370 3.592 3.960 0.002 0.000 0.248 215 G HA3 -0.370 3.592 3.960 0.002 0.000 0.248 215 G C 0.731 175.450 174.900 -0.301 0.000 1.042 215 G CA 0.341 44.978 45.100 -0.772 0.000 0.775 215 G HN 0.764 nan 8.290 nan 0.000 0.501 216 N N 0.004 118.524 118.700 -0.299 0.000 2.376 216 N HA -0.015 4.726 4.740 0.002 0.000 0.177 216 N C 1.001 176.399 175.510 -0.187 0.000 1.024 216 N CA 1.248 54.170 53.050 -0.214 0.000 0.893 216 N CB 0.074 38.434 38.487 -0.212 0.000 0.980 216 N HN 0.765 nan 8.380 nan 0.000 0.439 217 K N 0.000 120.266 120.400 -0.224 0.000 2.780 217 K HA 0.000 4.321 4.320 0.002 0.000 0.191 217 K CA 0.000 56.177 56.287 -0.183 0.000 0.838 217 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543