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 2eg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLPEDAVLV DTRPRPAYEA GHLPGARHLD LSAPKLRLRE EAELKALEGG DATA SEQUENCE LTELFQTLGL RSPVVLYDEG LTSRLCRTAF FLGLGGLEVQ LWTEGWEPYA DATA SEQUENCE TEKEEPKPER TEVVAKLRRD WLLTADEAAR HPLLLDVRSP EEFQGKVHPP DATA SEQUENCE CCPRGGRIPG SKNAPLELFL SPEGLLERLG LQPGQEVGVY XHSGARSAVA DATA SEQUENCE FFVLRSLGVR ARNYLGSMHE WLQEGLPTEP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.160 176.300 -0.233 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.211 0.000 1.302 2 N N 3.337 121.920 118.700 -0.195 0.000 2.515 2 N HA 0.667 5.407 4.740 -0.000 0.000 0.279 2 N C -1.326 174.006 175.510 -0.297 0.000 1.164 2 N CA -0.484 52.444 53.050 -0.203 0.000 0.982 2 N CB 1.165 39.581 38.487 -0.119 0.000 1.170 2 N HN 0.438 nan 8.380 nan 0.000 0.474 3 L N 2.186 123.231 121.223 -0.296 0.000 2.325 3 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 3 L C -1.843 174.926 176.870 -0.169 0.000 1.023 3 L CA -1.845 52.818 54.840 -0.296 0.000 0.811 3 L CB 1.091 42.955 42.059 -0.325 0.000 1.249 3 L HN 0.391 nan 8.230 nan 0.000 0.431 4 P HA 0.165 nan 4.420 nan 0.000 0.276 4 P C -0.916 176.342 177.300 -0.070 0.000 1.244 4 P CA -0.615 62.435 63.100 -0.084 0.000 0.801 4 P CB 0.751 32.412 31.700 -0.065 0.000 1.006 5 E N 0.789 120.958 120.200 -0.052 0.000 2.415 5 E HA -0.006 4.343 4.350 -0.000 0.000 0.262 5 E C 0.328 176.908 176.600 -0.032 0.000 1.038 5 E CA 0.277 56.652 56.400 -0.041 0.000 0.921 5 E CB -0.210 29.472 29.700 -0.031 0.000 0.950 5 E HN 0.422 nan 8.360 nan 0.000 0.438 6 D N -0.654 119.730 120.400 -0.025 0.000 2.751 6 D HA -0.204 4.435 4.640 -0.000 0.000 0.233 6 D C -0.133 176.158 176.300 -0.015 0.000 1.149 6 D CA 1.203 55.194 54.000 -0.016 0.000 0.682 6 D CB -1.241 39.550 40.800 -0.013 0.000 1.068 6 D HN 0.534 nan 8.370 nan 0.000 0.429 7 A N -0.218 122.591 122.820 -0.019 0.000 2.407 7 A HA 0.438 4.758 4.320 -0.000 0.000 0.248 7 A C 0.621 178.211 177.584 0.009 0.000 1.082 7 A CA -0.234 51.795 52.037 -0.014 0.000 0.785 7 A CB 0.935 19.921 19.000 -0.023 0.000 1.020 7 A HN 0.092 nan 8.150 nan 0.000 0.489 8 V N 3.100 123.017 119.914 0.006 0.000 2.427 8 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 8 V C 0.058 176.182 176.094 0.050 0.000 1.034 8 V CA -0.207 62.105 62.300 0.020 0.000 0.893 8 V CB 1.088 32.902 31.823 -0.014 0.000 0.982 8 V HN 0.694 nan 8.190 nan 0.000 0.452 9 L N 5.210 126.493 121.223 0.101 0.000 2.322 9 L HA 0.691 5.031 4.340 -0.000 0.000 0.279 9 L C -0.649 176.283 176.870 0.104 0.000 1.036 9 L CA -0.696 54.249 54.840 0.176 0.000 0.807 9 L CB 1.780 44.024 42.059 0.308 0.000 1.226 9 L HN 0.323 nan 8.230 nan 0.000 0.433 10 V N 1.360 121.288 119.914 0.024 0.000 2.525 10 V HA 0.260 4.380 4.120 -0.000 0.000 0.299 10 V C -0.773 175.070 176.094 -0.417 0.000 1.034 10 V CA -0.600 61.617 62.300 -0.138 0.000 0.863 10 V CB 2.062 33.806 31.823 -0.132 0.000 0.999 10 V HN 0.652 nan 8.190 nan 0.000 0.423 11 D N 3.254 123.332 120.400 -0.538 0.000 2.317 11 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 11 D C 1.028 177.016 176.300 -0.520 0.000 1.112 11 D CA -0.100 53.346 54.000 -0.924 0.000 0.840 11 D CB 2.031 42.593 40.800 -0.397 0.000 1.078 11 D HN 0.705 nan 8.370 nan 0.000 0.486 12 T N 0.822 115.087 114.554 -0.481 0.000 3.163 12 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 12 T C 0.928 175.540 174.700 -0.146 0.000 1.056 12 T CA -0.342 61.590 62.100 -0.280 0.000 0.947 12 T CB 0.168 68.922 68.868 -0.189 0.000 1.016 12 T HN 0.180 nan 8.240 nan 0.000 0.554 13 R N 1.706 122.151 120.500 -0.091 0.000 2.637 13 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 13 R C -2.616 173.780 176.300 0.159 0.000 1.089 13 R CA -2.020 54.109 56.100 0.048 0.000 1.177 13 R CB -0.202 30.156 30.300 0.095 0.000 1.091 13 R HN 0.162 nan 8.270 nan 0.000 0.540 14 P HA -0.030 nan 4.420 nan 0.000 0.269 14 P C 0.035 177.392 177.300 0.095 0.000 1.217 14 P CA 0.022 63.211 63.100 0.148 0.000 0.783 14 P CB 0.532 32.285 31.700 0.087 0.000 0.898 15 R N 3.571 124.037 120.500 -0.057 0.000 2.103 15 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 15 R C -0.902 175.370 176.300 -0.047 0.000 1.142 15 R CA 2.261 58.172 56.100 -0.315 0.000 0.960 15 R CB -1.685 28.410 30.300 -0.342 0.000 0.858 15 R HN 0.431 nan 8.270 nan 0.000 0.439 16 P HA -0.096 nan 4.420 nan 0.000 0.216 16 P C 0.723 178.068 177.300 0.076 0.000 1.150 16 P CA 1.950 65.074 63.100 0.040 0.000 0.837 16 P CB -0.034 31.687 31.700 0.035 0.000 0.786 17 A N -1.402 121.479 122.820 0.102 0.000 1.898 17 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 17 A C 2.272 179.968 177.584 0.187 0.000 1.181 17 A CA 1.367 53.487 52.037 0.138 0.000 0.620 17 A CB -1.902 17.194 19.000 0.160 0.000 0.819 17 A HN 0.168 nan 8.150 nan 0.000 0.442 18 Y N 0.996 121.330 120.300 0.056 0.000 2.128 18 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 18 Y C 2.169 178.185 175.900 0.193 0.000 1.154 18 Y CA 2.320 60.480 58.100 0.100 0.000 1.149 18 Y CB -0.251 38.158 38.460 -0.085 0.000 0.976 18 Y HN 0.463 nan 8.280 nan 0.000 0.505 19 E N -0.225 120.066 120.200 0.151 0.000 2.268 19 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 19 E C 2.118 178.723 176.600 0.010 0.000 0.995 19 E CA 0.620 57.060 56.400 0.066 0.000 0.836 19 E CB -0.208 29.542 29.700 0.084 0.000 0.763 19 E HN 0.576 nan 8.360 nan 0.000 0.491 20 A N 1.053 123.890 122.820 0.027 0.000 2.168 20 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 20 A C 1.024 178.592 177.584 -0.027 0.000 1.152 20 A CA 0.991 53.033 52.037 0.008 0.000 0.716 20 A CB 0.190 19.211 19.000 0.034 0.000 0.794 20 A HN 0.241 nan 8.150 nan 0.000 0.465 21 G N -0.806 107.960 108.800 -0.056 0.000 2.196 21 G HA2 0.468 4.428 3.960 -0.000 0.000 0.215 21 G HA3 0.468 4.428 3.960 -0.000 0.000 0.215 21 G C -0.989 173.879 174.900 -0.054 0.000 1.640 21 G CA -0.293 44.726 45.100 -0.136 0.000 0.946 21 G HN 1.108 nan 8.290 nan 0.000 0.710 22 H N 0.052 119.066 119.070 -0.092 0.000 2.949 22 H HA 0.821 5.376 4.556 -0.000 0.000 0.356 22 H C -0.430 174.938 175.328 0.067 0.000 1.212 22 H CA -1.329 54.725 56.048 0.011 0.000 1.136 22 H CB 0.865 30.497 29.762 -0.217 0.000 1.869 22 H HN 0.453 nan 8.280 nan 0.000 0.556 23 L N 1.972 123.373 121.223 0.297 0.000 2.456 23 L HA 0.227 4.566 4.340 -0.000 0.000 0.272 23 L C -2.136 174.887 176.870 0.255 0.000 1.189 23 L CA -1.467 53.490 54.840 0.195 0.000 0.846 23 L CB -0.225 41.896 42.059 0.103 0.000 1.111 23 L HN 0.637 nan 8.230 nan 0.000 0.475 24 P HA 0.098 nan 4.420 nan 0.000 0.261 24 P C 0.750 178.161 177.300 0.186 0.000 1.183 24 P CA 1.081 64.268 63.100 0.144 0.000 0.761 24 P CB 0.522 32.277 31.700 0.091 0.000 0.785 25 G N 2.180 111.106 108.800 0.209 0.000 2.205 25 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.261 25 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.261 25 G C 0.474 175.491 174.900 0.196 0.000 0.980 25 G CA 0.018 45.222 45.100 0.175 0.000 0.632 25 G HN 0.854 nan 8.290 nan 0.000 0.533 26 A N 0.018 123.007 122.820 0.281 0.000 2.462 26 A HA 0.716 5.036 4.320 -0.000 0.000 0.243 26 A C 0.690 178.390 177.584 0.193 0.000 1.076 26 A CA 0.462 52.662 52.037 0.271 0.000 0.773 26 A CB 0.296 19.564 19.000 0.446 0.000 1.010 26 A HN 0.504 nan 8.150 nan 0.000 0.493 27 R N 0.779 121.330 120.500 0.085 0.000 2.500 27 R HA 0.337 4.677 4.340 -0.000 0.000 0.277 27 R C 0.181 176.369 176.300 -0.186 0.000 1.026 27 R CA -0.268 55.819 56.100 -0.022 0.000 1.058 27 R CB 0.616 30.884 30.300 -0.053 0.000 1.078 27 R HN 0.845 nan 8.270 nan 0.000 0.509 28 H N 2.877 121.607 119.070 -0.567 0.000 2.562 28 H HA 0.443 4.999 4.556 -0.000 0.000 0.314 28 H C -1.335 173.740 175.328 -0.422 0.000 1.079 28 H CA -0.594 54.955 56.048 -0.831 0.000 1.349 28 H CB 0.955 29.893 29.762 -1.374 0.000 1.432 28 H HN 0.242 nan 8.280 nan 0.000 0.479 29 L N 6.358 127.049 121.223 -0.887 0.000 2.611 29 L HA 0.194 4.534 4.340 -0.000 0.000 0.263 29 L C -1.683 174.859 176.870 -0.547 0.000 0.969 29 L CA -0.404 54.057 54.840 -0.632 0.000 0.894 29 L CB 1.571 43.447 42.059 -0.306 0.000 1.229 29 L HN 0.659 nan 8.230 nan 0.000 0.416 30 D N 5.317 125.393 120.400 -0.539 0.000 2.432 30 D HA 0.312 4.952 4.640 -0.000 0.000 0.265 30 D C -0.889 175.329 176.300 -0.136 0.000 1.160 30 D CA -0.106 53.740 54.000 -0.257 0.000 0.911 30 D CB 0.570 41.268 40.800 -0.171 0.000 1.052 30 D HN 0.505 nan 8.370 nan 0.000 0.508 31 L N 2.383 123.561 121.223 -0.074 0.000 2.367 31 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 31 L C 1.201 178.081 176.870 0.017 0.000 1.129 31 L CA -0.407 54.413 54.840 -0.034 0.000 0.839 31 L CB 1.063 43.126 42.059 0.007 0.000 1.133 31 L HN 0.384 nan 8.230 nan 0.000 0.453 32 S N 2.285 117.981 115.700 -0.007 0.000 2.624 32 S HA 0.576 5.045 4.470 -0.000 0.000 0.263 32 S C 0.033 174.667 174.600 0.057 0.000 1.287 32 S CA -0.855 57.356 58.200 0.019 0.000 0.990 32 S CB 1.453 64.650 63.200 -0.005 0.000 0.950 32 S HN 0.666 nan 8.310 nan 0.000 0.561 33 A N 2.534 125.395 122.820 0.067 0.000 2.310 33 A HA 0.578 4.897 4.320 -0.000 0.000 0.300 33 A C -1.794 175.815 177.584 0.043 0.000 1.269 33 A CA -1.529 50.572 52.037 0.107 0.000 0.909 33 A CB -0.640 18.396 19.000 0.060 0.000 1.144 33 A HN 0.742 nan 8.150 nan 0.000 0.540 34 P HA 0.256 nan 4.420 nan 0.000 0.277 34 P C -0.896 176.393 177.300 -0.018 0.000 1.240 34 P CA -0.390 62.704 63.100 -0.009 0.000 0.798 34 P CB 0.966 32.642 31.700 -0.042 0.000 0.979 35 K N 2.323 122.682 120.400 -0.069 0.000 2.250 35 K HA 0.348 4.668 4.320 -0.000 0.000 0.285 35 K C -0.087 176.502 176.600 -0.017 0.000 1.097 35 K CA -0.318 55.909 56.287 -0.101 0.000 0.913 35 K CB 0.096 32.472 32.500 -0.207 0.000 1.179 35 K HN 0.414 nan 8.250 nan 0.000 0.462 36 L N 2.573 123.803 121.223 0.012 0.000 2.343 36 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 36 L C 0.230 177.135 176.870 0.058 0.000 1.056 36 L CA -0.815 54.052 54.840 0.045 0.000 0.804 36 L CB 1.248 43.357 42.059 0.083 0.000 1.203 36 L HN 0.455 nan 8.230 nan 0.000 0.440 37 R N 3.270 123.805 120.500 0.059 0.000 2.371 37 R HA 0.554 4.894 4.340 -0.000 0.000 0.312 37 R C -1.673 174.666 176.300 0.065 0.000 0.980 37 R CA -0.463 55.676 56.100 0.065 0.000 0.867 37 R CB 0.695 31.023 30.300 0.046 0.000 1.163 37 R HN 0.619 nan 8.270 nan 0.000 0.492 38 L N 5.839 127.116 121.223 0.090 0.000 2.384 38 L HA 0.453 4.793 4.340 -0.000 0.000 0.261 38 L C 0.828 177.742 176.870 0.073 0.000 1.024 38 L CA -0.334 54.556 54.840 0.083 0.000 0.899 38 L CB 1.422 43.547 42.059 0.110 0.000 1.243 38 L HN 0.683 nan 8.230 nan 0.000 0.449 39 R N 0.261 120.786 120.500 0.043 0.000 2.320 39 R HA 0.215 4.555 4.340 -0.000 0.000 0.193 39 R C 0.142 176.451 176.300 0.014 0.000 0.885 39 R CA -0.059 56.055 56.100 0.023 0.000 1.085 39 R CB 0.888 31.191 30.300 0.004 0.000 1.253 39 R HN 0.353 nan 8.270 nan 0.000 0.636 40 E N 0.977 121.185 120.200 0.012 0.000 2.283 40 E HA 0.012 4.361 4.350 -0.000 0.000 0.271 40 E C 0.104 176.711 176.600 0.010 0.000 1.031 40 E CA -0.152 56.252 56.400 0.006 0.000 0.868 40 E CB 1.671 31.372 29.700 0.002 0.000 1.094 40 E HN 0.082 nan 8.360 nan 0.000 0.401 41 E N 2.173 122.377 120.200 0.007 0.000 2.118 41 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 41 E C 1.610 178.212 176.600 0.004 0.000 0.992 41 E CA 1.817 58.221 56.400 0.007 0.000 0.804 41 E CB -0.152 29.550 29.700 0.003 0.000 0.741 41 E HN 0.588 nan 8.360 nan 0.000 0.458 42 A N 0.474 123.294 122.820 0.000 0.000 1.972 42 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 42 A C 2.000 179.583 177.584 -0.002 0.000 1.169 42 A CA 1.746 53.781 52.037 -0.003 0.000 0.635 42 A CB -0.507 18.490 19.000 -0.005 0.000 0.810 42 A HN 0.369 nan 8.150 nan 0.000 0.446 43 E N -0.341 119.862 120.200 0.005 0.000 2.107 43 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 43 E C 1.898 178.507 176.600 0.015 0.000 0.982 43 E CA 0.856 57.263 56.400 0.010 0.000 0.809 43 E CB -0.226 29.486 29.700 0.020 0.000 0.756 43 E HN 0.621 nan 8.360 nan 0.000 0.459 44 L N 1.038 122.273 121.223 0.020 0.000 2.056 44 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 44 L C 2.302 179.175 176.870 0.004 0.000 1.078 44 L CA 0.902 55.756 54.840 0.024 0.000 0.749 44 L CB -0.237 41.839 42.059 0.028 0.000 0.901 44 L HN -0.008 nan 8.230 nan 0.000 0.433 45 K N 0.098 120.495 120.400 -0.005 0.000 2.211 45 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 45 K C 2.093 178.675 176.600 -0.030 0.000 1.050 45 K CA 1.296 57.571 56.287 -0.019 0.000 0.945 45 K CB -0.371 32.118 32.500 -0.017 0.000 0.732 45 K HN 0.285 nan 8.250 nan 0.000 0.451 46 A N 1.253 124.058 122.820 -0.024 0.000 1.929 46 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 46 A C 2.172 179.727 177.584 -0.048 0.000 1.176 46 A CA 0.876 52.892 52.037 -0.035 0.000 0.628 46 A CB -0.407 18.578 19.000 -0.026 0.000 0.816 46 A HN 0.217 nan 8.150 nan 0.000 0.444 47 L N 0.221 121.427 121.223 -0.029 0.000 2.017 47 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 47 L C 2.191 179.018 176.870 -0.072 0.000 1.073 47 L CA 2.728 57.551 54.840 -0.030 0.000 0.745 47 L CB -0.691 41.387 42.059 0.032 0.000 0.894 47 L HN 0.583 nan 8.230 nan 0.000 0.432 48 E N -0.812 119.348 120.200 -0.065 0.000 2.058 48 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 48 E C 2.076 178.583 176.600 -0.156 0.000 0.997 48 E CA 1.175 57.512 56.400 -0.105 0.000 0.801 48 E CB -0.508 29.151 29.700 -0.069 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.450 49 G N -0.002 108.727 108.800 -0.118 0.000 2.422 49 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 49 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 49 G C 1.511 176.316 174.900 -0.159 0.000 1.146 49 G CA 0.688 45.715 45.100 -0.122 0.000 0.769 49 G HN 0.425 nan 8.290 nan 0.000 0.547 50 G N 0.796 109.501 108.800 -0.158 0.000 2.408 50 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 50 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 50 G C 1.767 176.504 174.900 -0.271 0.000 1.150 50 G CA 0.588 45.581 45.100 -0.178 0.000 0.776 50 G HN 0.426 nan 8.290 nan 0.000 0.542 51 L N 0.331 121.330 121.223 -0.372 0.000 2.109 51 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 51 L C 3.140 179.414 176.870 -0.995 0.000 1.086 51 L CA 1.264 55.674 54.840 -0.717 0.000 0.760 51 L CB -0.628 40.985 42.059 -0.743 0.000 0.910 51 L HN 0.148 nan 8.230 nan 0.000 0.437 52 T N -0.856 113.350 114.554 -0.580 0.000 2.708 52 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 52 T C 1.778 176.354 174.700 -0.206 0.000 1.037 52 T CA 1.651 63.534 62.100 -0.362 0.000 1.146 52 T CB -0.093 68.664 68.868 -0.185 0.000 0.865 52 T HN 0.230 nan 8.240 nan 0.000 0.435 53 E N 0.947 121.041 120.200 -0.177 0.000 2.110 53 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 53 E C 1.972 178.532 176.600 -0.067 0.000 0.988 53 E CA 0.739 57.081 56.400 -0.097 0.000 0.804 53 E CB -0.578 29.066 29.700 -0.093 0.000 0.745 53 E HN 0.342 nan 8.360 nan 0.000 0.458 54 L N -0.245 120.911 121.223 -0.111 0.000 2.017 54 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 54 L C 2.025 178.992 176.870 0.162 0.000 1.073 54 L CA 1.720 56.553 54.840 -0.012 0.000 0.745 54 L CB -0.811 41.223 42.059 -0.041 0.000 0.894 54 L HN 0.114 nan 8.230 nan 0.000 0.432 55 F N 0.230 120.151 119.950 -0.048 0.000 2.095 55 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 55 F C 2.669 178.450 175.800 -0.032 0.000 1.104 55 F CA 1.428 59.405 58.000 -0.039 0.000 1.232 55 F CB -1.436 37.542 39.000 -0.036 0.000 0.987 55 F HN 0.300 nan 8.300 nan 0.000 0.475 56 Q N -0.769 119.130 119.800 0.165 0.000 2.119 56 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 56 Q C 2.081 178.112 176.000 0.051 0.000 0.972 56 Q CA 1.903 57.755 55.803 0.082 0.000 0.847 56 Q CB -0.536 28.228 28.738 0.043 0.000 0.903 56 Q HN 0.317 nan 8.270 nan 0.000 0.433 57 T N 1.430 116.008 114.554 0.039 0.000 2.788 57 T HA -0.057 4.292 4.350 -0.000 0.000 0.268 57 T C 1.632 176.345 174.700 0.022 0.000 1.044 57 T CA 0.825 62.937 62.100 0.020 0.000 1.139 57 T CB -0.022 68.849 68.868 0.004 0.000 0.867 57 T HN 0.185 nan 8.240 nan 0.000 0.454 58 L N 0.348 121.591 121.223 0.033 0.000 2.591 58 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 58 L C 1.688 178.567 176.870 0.016 0.000 1.133 58 L CA 0.125 54.975 54.840 0.016 0.000 0.880 58 L CB -0.481 41.583 42.059 0.007 0.000 1.033 58 L HN 0.443 nan 8.230 nan 0.000 0.450 59 G N 1.231 110.047 108.800 0.027 0.000 2.273 59 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 59 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 59 G C 0.129 175.029 174.900 0.000 0.000 1.047 59 G CA -0.017 45.094 45.100 0.019 0.000 0.869 59 G HN 0.254 nan 8.290 nan 0.000 0.502 60 L N -0.876 120.341 121.223 -0.011 0.000 2.439 60 L HA 0.841 5.181 4.340 -0.000 0.000 0.261 60 L C 1.015 177.834 176.870 -0.084 0.000 1.153 60 L CA -0.628 54.163 54.840 -0.083 0.000 0.808 60 L CB 1.075 43.011 42.059 -0.206 0.000 1.126 60 L HN 0.620 nan 8.230 nan 0.000 0.460 61 R N -0.350 120.083 120.500 -0.112 0.000 2.687 61 R HA 0.393 4.733 4.340 -0.000 0.000 0.265 61 R C -1.511 174.729 176.300 -0.101 0.000 1.048 61 R CA -0.757 55.289 56.100 -0.090 0.000 0.884 61 R CB 0.850 31.125 30.300 -0.043 0.000 1.258 61 R HN 0.419 nan 8.270 nan 0.000 0.469 62 S N 2.501 118.145 115.700 -0.092 0.000 2.572 62 S HA 0.331 4.800 4.470 -0.000 0.000 0.279 62 S C -1.880 172.689 174.600 -0.051 0.000 1.341 62 S CA -0.677 57.476 58.200 -0.079 0.000 1.043 62 S CB 0.490 63.650 63.200 -0.067 0.000 0.887 62 S HN 0.513 nan 8.310 nan 0.000 0.516 63 P HA 0.447 nan 4.420 nan 0.000 0.287 63 P C -1.287 175.984 177.300 -0.047 0.000 1.270 63 P CA -0.534 62.539 63.100 -0.045 0.000 0.844 63 P CB 0.936 32.615 31.700 -0.035 0.000 1.068 64 V N 2.532 122.416 119.914 -0.050 0.000 2.555 64 V HA 0.309 4.429 4.120 -0.000 0.000 0.302 64 V C 0.067 176.159 176.094 -0.003 0.000 1.038 64 V CA -0.705 61.570 62.300 -0.041 0.000 0.887 64 V CB 2.171 33.940 31.823 -0.090 0.000 0.991 64 V HN 0.286 nan 8.190 nan 0.000 0.434 65 V N 6.350 126.287 119.914 0.038 0.000 2.409 65 V HA 0.498 4.617 4.120 -0.000 0.000 0.291 65 V C -0.504 175.678 176.094 0.148 0.000 1.020 65 V CA -0.483 61.873 62.300 0.093 0.000 0.848 65 V CB 1.564 33.453 31.823 0.110 0.000 0.990 65 V HN 0.622 nan 8.190 nan 0.000 0.430 66 L N 6.480 127.767 121.223 0.106 0.000 2.322 66 L HA 0.671 5.010 4.340 -0.000 0.000 0.279 66 L C -0.520 176.403 176.870 0.089 0.000 1.036 66 L CA -0.303 54.550 54.840 0.021 0.000 0.807 66 L CB 1.251 43.282 42.059 -0.046 0.000 1.226 66 L HN 0.727 nan 8.230 nan 0.000 0.433 67 Y N -0.663 119.550 120.300 -0.145 0.000 2.581 67 Y HA 0.923 5.473 4.550 -0.000 0.000 0.345 67 Y C -1.104 174.507 175.900 -0.481 0.000 1.036 67 Y CA -1.133 56.746 58.100 -0.369 0.000 1.042 67 Y CB 1.928 39.883 38.460 -0.841 0.000 1.289 67 Y HN 0.546 nan 8.280 nan 0.000 0.471 68 D N 0.251 120.535 120.400 -0.193 0.000 2.692 68 D HA 0.143 4.783 4.640 -0.000 0.000 0.290 68 D C -1.656 174.911 176.300 0.444 0.000 1.281 68 D CA -0.569 53.415 54.000 -0.027 0.000 0.804 68 D CB 2.250 43.049 40.800 -0.002 0.000 1.331 68 D HN 0.679 nan 8.370 nan 0.000 0.432 69 E N 0.691 121.173 120.200 0.471 0.000 1.893 69 E HA 0.516 4.865 4.350 -0.000 0.000 0.269 69 E C 0.273 177.018 176.600 0.242 0.000 1.129 69 E CA 0.710 57.373 56.400 0.438 0.000 0.904 69 E CB -0.420 29.472 29.700 0.320 0.000 1.077 69 E HN 0.744 nan 8.360 nan 0.000 0.407 70 G N 2.717 111.657 108.800 0.234 0.000 2.757 70 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.638 70 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.638 70 G C -0.920 174.067 174.900 0.144 0.000 1.344 70 G CA -0.454 44.739 45.100 0.156 0.000 0.855 70 G HN 0.594 nan 8.290 nan 0.000 0.537 71 L N 2.041 123.333 121.223 0.114 0.000 2.395 71 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 71 L C 1.592 178.515 176.870 0.087 0.000 1.223 71 L CA 0.648 55.547 54.840 0.097 0.000 1.093 71 L CB -0.576 41.540 42.059 0.094 0.000 1.349 71 L HN 1.084 nan 8.230 nan 0.000 0.427 72 T N -0.799 113.805 114.554 0.082 0.000 2.874 72 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 72 T C 1.290 176.030 174.700 0.067 0.000 0.994 72 T CA -0.196 61.947 62.100 0.072 0.000 1.015 72 T CB 1.296 70.205 68.868 0.068 0.000 1.028 72 T HN 0.420 nan 8.240 nan 0.000 0.523 73 S N 0.650 116.385 115.700 0.060 0.000 2.368 73 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 73 S C 2.242 176.881 174.600 0.064 0.000 1.029 73 S CA 1.167 59.401 58.200 0.057 0.000 0.988 73 S CB -0.421 62.804 63.200 0.042 0.000 0.838 73 S HN 0.855 nan 8.310 nan 0.000 0.462 74 R N 1.145 121.677 120.500 0.054 0.000 2.092 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 74 R C 2.236 178.565 176.300 0.048 0.000 1.119 74 R CA 1.142 57.272 56.100 0.050 0.000 0.970 74 R CB -0.809 29.509 30.300 0.029 0.000 0.864 74 R HN 0.359 nan 8.270 nan 0.000 0.440 75 L N 1.563 122.806 121.223 0.034 0.000 2.017 75 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 75 L C 2.163 179.066 176.870 0.054 0.000 1.073 75 L CA 1.574 56.420 54.840 0.011 0.000 0.745 75 L CB -0.672 41.389 42.059 0.003 0.000 0.894 75 L HN 0.312 nan 8.230 nan 0.000 0.432 76 C N -0.315 119.045 119.300 0.100 0.000 2.446 76 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 76 C C 2.891 178.083 174.990 0.337 0.000 1.275 76 C CA 1.013 60.174 59.018 0.238 0.000 1.727 76 C CB -1.086 26.829 27.740 0.292 0.000 2.010 76 C HN 0.643 nan 8.230 nan 0.000 0.486 77 R N 0.889 121.509 120.500 0.201 0.000 2.073 77 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 77 R C 1.955 178.451 176.300 0.327 0.000 1.134 77 R CA 2.264 58.478 56.100 0.191 0.000 0.952 77 R CB -0.584 29.807 30.300 0.152 0.000 0.850 77 R HN 0.479 nan 8.270 nan 0.000 0.433 78 T N 0.462 115.178 114.554 0.270 0.000 2.737 78 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 78 T C 1.842 176.713 174.700 0.284 0.000 1.038 78 T CA 1.278 63.538 62.100 0.267 0.000 1.144 78 T CB -0.299 68.624 68.868 0.090 0.000 0.866 78 T HN 0.476 nan 8.240 nan 0.000 0.434 79 A N 0.835 123.801 122.820 0.244 0.000 1.972 79 A HA -0.002 4.317 4.320 -0.000 0.000 0.219 79 A C 1.984 179.881 177.584 0.522 0.000 1.169 79 A CA 1.135 53.330 52.037 0.263 0.000 0.635 79 A CB -0.904 18.122 19.000 0.044 0.000 0.810 79 A HN 0.476 nan 8.150 nan 0.000 0.446 80 F N -0.437 119.792 119.950 0.466 0.000 2.102 80 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 80 F C 1.834 177.766 175.800 0.219 0.000 1.105 80 F CA 1.533 59.724 58.000 0.319 0.000 1.239 80 F CB -0.365 38.530 39.000 -0.175 0.000 0.991 80 F HN 0.218 nan 8.300 nan 0.000 0.474 81 F N -0.153 119.926 119.950 0.215 0.000 2.134 81 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 81 F C 2.074 177.946 175.800 0.119 0.000 1.097 81 F CA 1.028 59.090 58.000 0.103 0.000 1.264 81 F CB -1.061 38.029 39.000 0.150 0.000 1.001 81 F HN -0.044 nan 8.300 nan 0.000 0.479 82 L N -0.193 121.231 121.223 0.334 0.000 2.046 82 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 82 L C 2.740 179.630 176.870 0.034 0.000 1.077 82 L CA 2.022 56.971 54.840 0.182 0.000 0.747 82 L CB -1.674 40.380 42.059 -0.009 0.000 0.896 82 L HN 0.167 nan 8.230 nan 0.000 0.432 83 G N -1.134 107.672 108.800 0.011 0.000 2.422 83 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 83 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 83 G C 1.630 176.080 174.900 -0.750 0.000 1.140 83 G CA 0.662 45.555 45.100 -0.345 0.000 0.775 83 G HN 0.321 nan 8.290 nan 0.000 0.545 84 L N 1.517 122.438 121.223 -0.503 0.000 2.131 84 L HA 0.167 4.506 4.340 -0.000 0.000 0.210 84 L C 2.469 179.206 176.870 -0.222 0.000 1.092 84 L CA 1.965 56.521 54.840 -0.473 0.000 0.759 84 L CB -0.603 41.205 42.059 -0.420 0.000 0.903 84 L HN 0.113 nan 8.230 nan 0.000 0.435 85 G N -1.861 106.941 108.800 0.003 0.000 2.920 85 G HA2 0.304 4.264 3.960 -0.000 0.000 0.208 85 G HA3 0.304 4.264 3.960 -0.000 0.000 0.208 85 G C 1.152 176.131 174.900 0.131 0.000 1.159 85 G CA 0.354 45.544 45.100 0.151 0.000 0.784 85 G HN 0.855 nan 8.290 nan 0.000 0.535 86 G N -0.739 108.004 108.800 -0.095 0.000 2.176 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 86 G C 0.392 175.214 174.900 -0.130 0.000 0.986 86 G CA 0.058 45.079 45.100 -0.132 0.000 0.643 86 G HN 0.435 nan 8.290 nan 0.000 0.522 87 L N 0.995 122.124 121.223 -0.158 0.000 2.436 87 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 87 L C 0.346 177.124 176.870 -0.154 0.000 1.168 87 L CA -0.673 54.044 54.840 -0.205 0.000 0.815 87 L CB 0.579 42.409 42.059 -0.382 0.000 1.109 87 L HN 0.015 nan 8.230 nan 0.000 0.462 88 E N 2.588 122.728 120.200 -0.100 0.000 2.194 88 E HA 0.321 4.671 4.350 -0.000 0.000 0.284 88 E C -0.585 176.010 176.600 -0.009 0.000 1.035 88 E CA -0.169 56.209 56.400 -0.036 0.000 0.836 88 E CB 1.555 31.241 29.700 -0.023 0.000 1.070 88 E HN 0.352 nan 8.360 nan 0.000 0.401 89 V N 0.417 120.372 119.914 0.069 0.000 3.001 89 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 89 V C -0.462 175.693 176.094 0.100 0.000 1.099 89 V CA -0.886 61.462 62.300 0.081 0.000 0.989 89 V CB 2.226 34.125 31.823 0.127 0.000 1.040 89 V HN 0.536 nan 8.190 nan 0.000 0.434 90 Q N 1.638 121.465 119.800 0.046 0.000 2.379 90 Q HA 0.679 5.019 4.340 -0.000 0.000 0.278 90 Q C -1.704 174.302 176.000 0.009 0.000 1.068 90 Q CA -0.750 55.067 55.803 0.023 0.000 0.816 90 Q CB 3.035 31.775 28.738 0.004 0.000 1.387 90 Q HN 0.806 nan 8.270 nan 0.000 0.413 91 L N 1.140 122.355 121.223 -0.014 0.000 2.317 91 L HA 0.541 4.880 4.340 -0.000 0.000 0.281 91 L C -1.127 175.867 176.870 0.206 0.000 1.024 91 L CA -0.665 54.191 54.840 0.027 0.000 0.810 91 L CB 1.108 43.103 42.059 -0.106 0.000 1.240 91 L HN 0.566 nan 8.230 nan 0.000 0.427 92 W N 2.972 124.314 121.300 0.070 0.000 2.453 92 W HA 0.355 5.014 4.660 -0.000 0.000 0.310 92 W C 0.595 177.280 176.519 0.278 0.000 1.000 92 W CA -1.262 56.186 57.345 0.171 0.000 1.367 92 W CB 1.431 31.006 29.460 0.192 0.000 1.269 92 W HN 0.625 nan 8.180 nan 0.000 0.418 93 T N 0.212 115.049 114.554 0.473 0.000 3.040 93 T HA 0.231 4.580 4.350 -0.000 0.000 0.250 93 T C -0.093 174.805 174.700 0.330 0.000 1.058 93 T CA 0.463 62.783 62.100 0.366 0.000 0.988 93 T CB 0.406 69.415 68.868 0.235 0.000 0.993 93 T HN 0.401 nan 8.240 nan 0.000 0.519 94 E N -1.209 119.143 120.200 0.254 0.000 2.375 94 E HA 0.567 4.916 4.350 -0.000 0.000 0.280 94 E C 0.416 177.003 176.600 -0.022 0.000 0.972 94 E CA -0.667 55.720 56.400 -0.022 0.000 0.782 94 E CB 1.073 30.792 29.700 0.032 0.000 1.229 94 E HN 0.186 nan 8.360 nan 0.000 0.439 95 G N 1.205 109.840 108.800 -0.276 0.000 2.238 95 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.217 95 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.217 95 G C 0.583 175.428 174.900 -0.092 0.000 0.996 95 G CA 0.174 45.265 45.100 -0.015 0.000 0.632 95 G HN 0.811 nan 8.290 nan 0.000 0.503 96 W N 1.106 122.017 121.300 -0.648 0.000 2.863 96 W HA 0.386 5.046 4.660 -0.000 0.000 0.258 96 W C 1.167 177.450 176.519 -0.394 0.000 1.298 96 W CA 0.913 57.736 57.345 -0.869 0.000 1.451 96 W CB -0.344 27.907 29.460 -2.015 0.000 1.107 96 W HN 0.301 nan 8.180 nan 0.000 0.641 97 E N 1.815 121.386 120.200 -1.048 0.000 2.130 97 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 97 E C -0.600 175.752 176.600 -0.412 0.000 0.998 97 E CA 2.293 58.167 56.400 -0.877 0.000 0.806 97 E CB -1.686 27.445 29.700 -0.948 0.000 0.738 97 E HN 0.206 nan 8.360 nan 0.000 0.459 98 P HA -0.132 nan 4.420 nan 0.000 0.222 98 P C 0.243 177.188 177.300 -0.591 0.000 1.147 98 P CA 1.081 63.852 63.100 -0.548 0.000 0.790 98 P CB 0.038 31.295 31.700 -0.739 0.000 0.780 99 Y N -1.305 118.962 120.300 -0.054 0.000 2.466 99 Y HA 0.369 4.919 4.550 -0.000 0.000 0.272 99 Y C 1.400 177.299 175.900 -0.002 0.000 1.169 99 Y CA -0.479 57.616 58.100 -0.008 0.000 1.285 99 Y CB -0.759 37.722 38.460 0.035 0.000 1.078 99 Y HN -0.179 nan 8.280 nan 0.000 0.523 100 A N 0.796 123.669 122.820 0.088 0.000 3.063 100 A HA 0.219 4.538 4.320 -0.000 0.000 0.263 100 A C 1.343 178.925 177.584 -0.003 0.000 1.736 100 A CA 0.476 52.581 52.037 0.113 0.000 1.408 100 A CB -1.057 18.114 19.000 0.285 0.000 1.108 100 A HN 0.416 nan 8.150 nan 0.000 0.621 101 T N -2.456 112.072 114.554 -0.042 0.000 3.014 101 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 101 T C 0.543 175.143 174.700 -0.166 0.000 1.060 101 T CA 0.191 62.241 62.100 -0.085 0.000 1.040 101 T CB -0.078 68.764 68.868 -0.043 0.000 0.971 101 T HN 0.584 nan 8.240 nan 0.000 0.497 102 E N 1.081 121.105 120.200 -0.293 0.000 2.259 102 E HA 0.244 4.594 4.350 -0.000 0.000 0.281 102 E C 0.449 176.603 176.600 -0.744 0.000 1.027 102 E CA -0.368 55.767 56.400 -0.442 0.000 0.838 102 E CB 0.785 30.244 29.700 -0.402 0.000 1.066 102 E HN 0.232 nan 8.360 nan 0.000 0.401 103 K N 2.746 122.923 120.400 -0.372 0.000 2.335 103 K HA 0.022 4.342 4.320 -0.000 0.000 0.195 103 K C 0.062 176.632 176.600 -0.049 0.000 1.058 103 K CA 0.107 56.254 56.287 -0.233 0.000 0.988 103 K CB 0.326 32.761 32.500 -0.109 0.000 0.880 103 K HN 0.611 nan 8.250 nan 0.000 0.513 104 E N 2.232 122.423 120.200 -0.015 0.000 2.360 104 E HA 0.027 4.377 4.350 -0.000 0.000 0.269 104 E C -0.811 175.928 176.600 0.232 0.000 1.022 104 E CA -0.186 56.269 56.400 0.090 0.000 0.887 104 E CB 0.857 30.592 29.700 0.058 0.000 0.990 104 E HN 0.007 nan 8.360 nan 0.000 0.426 105 E N 4.376 124.704 120.200 0.214 0.000 2.200 105 E HA 0.184 4.534 4.350 -0.000 0.000 0.283 105 E C -1.926 174.774 176.600 0.167 0.000 1.015 105 E CA -2.611 53.929 56.400 0.234 0.000 0.819 105 E CB 0.790 30.634 29.700 0.241 0.000 1.081 105 E HN 0.437 nan 8.360 nan 0.000 0.397 106 P HA 0.063 nan 4.420 nan 0.000 0.272 106 P C -1.143 176.208 177.300 0.085 0.000 1.223 106 P CA -0.066 63.104 63.100 0.117 0.000 0.784 106 P CB 0.647 32.419 31.700 0.121 0.000 0.923 107 K N 2.125 122.564 120.400 0.065 0.000 2.762 107 K HA 0.291 4.611 4.320 -0.000 0.000 0.180 107 K C -1.882 174.742 176.600 0.040 0.000 1.067 107 K CA -1.335 54.980 56.287 0.047 0.000 0.973 107 K CB 0.634 33.160 32.500 0.042 0.000 1.290 107 K HN 0.479 nan 8.250 nan 0.000 0.604 108 P HA 0.048 nan 4.420 nan 0.000 0.270 108 P C -0.404 176.912 177.300 0.025 0.000 1.223 108 P CA -0.141 62.978 63.100 0.033 0.000 0.785 108 P CB 0.895 32.614 31.700 0.031 0.000 0.923 109 E N 1.387 121.600 120.200 0.022 0.000 2.343 109 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 109 E C 0.466 177.076 176.600 0.018 0.000 1.047 109 E CA -0.359 56.053 56.400 0.019 0.000 0.874 109 E CB 0.750 30.460 29.700 0.016 0.000 1.033 109 E HN 0.337 nan 8.360 nan 0.000 0.409 110 R N 0.504 121.014 120.500 0.017 0.000 2.698 110 R HA 0.068 4.407 4.340 -0.000 0.000 0.266 110 R C 0.684 176.995 176.300 0.020 0.000 1.026 110 R CA 0.441 56.552 56.100 0.019 0.000 1.102 110 R CB 0.158 30.467 30.300 0.015 0.000 0.978 110 R HN 0.569 nan 8.270 nan 0.000 0.436 111 T N -1.688 112.881 114.554 0.026 0.000 2.910 111 T HA 0.245 4.595 4.350 -0.000 0.000 0.279 111 T C 0.485 175.202 174.700 0.028 0.000 0.989 111 T CA -0.964 61.151 62.100 0.025 0.000 0.968 111 T CB 1.399 70.283 68.868 0.027 0.000 1.135 111 T HN 0.566 nan 8.240 nan 0.000 0.562 112 E N -0.409 119.807 120.200 0.026 0.000 2.624 112 E HA 0.274 4.624 4.350 -0.000 0.000 0.210 112 E C 0.195 176.815 176.600 0.032 0.000 0.997 112 E CA -0.292 56.122 56.400 0.023 0.000 0.999 112 E CB 1.112 30.821 29.700 0.014 0.000 1.040 112 E HN 0.403 nan 8.360 nan 0.000 0.469 113 V N 1.486 121.431 119.914 0.051 0.000 2.872 113 V HA 0.015 4.135 4.120 -0.000 0.000 0.307 113 V C -0.126 176.021 176.094 0.088 0.000 1.072 113 V CA 0.236 62.579 62.300 0.071 0.000 1.148 113 V CB 1.141 33.019 31.823 0.092 0.000 0.954 113 V HN -0.120 nan 8.190 nan 0.000 0.490 114 V N 6.335 126.295 119.914 0.076 0.000 2.540 114 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 114 V C 0.375 176.507 176.094 0.063 0.000 1.035 114 V CA -0.329 61.996 62.300 0.041 0.000 0.873 114 V CB 1.449 33.277 31.823 0.008 0.000 0.992 114 V HN 1.191 nan 8.190 nan 0.000 0.428 115 A N 4.256 127.070 122.820 -0.010 0.000 2.407 115 A HA 0.643 4.963 4.320 -0.000 0.000 0.248 115 A C -0.022 177.545 177.584 -0.029 0.000 1.082 115 A CA -0.153 51.872 52.037 -0.020 0.000 0.785 115 A CB 0.394 19.189 19.000 -0.342 0.000 1.020 115 A HN 0.814 nan 8.150 nan 0.000 0.489 116 K N 3.128 123.523 120.400 -0.008 0.000 2.578 116 K HA 0.447 4.767 4.320 -0.000 0.000 0.250 116 K C -1.240 175.330 176.600 -0.050 0.000 0.955 116 K CA -0.500 55.769 56.287 -0.031 0.000 0.825 116 K CB 0.788 33.273 32.500 -0.025 0.000 1.151 116 K HN 0.720 nan 8.250 nan 0.000 0.432 117 L N 3.905 125.099 121.223 -0.048 0.000 2.540 117 L HA 0.121 4.461 4.340 -0.000 0.000 0.276 117 L C 0.799 177.624 176.870 -0.076 0.000 1.212 117 L CA 0.271 55.078 54.840 -0.055 0.000 0.893 117 L CB 0.216 42.264 42.059 -0.018 0.000 1.138 117 L HN 0.533 nan 8.230 nan 0.000 0.491 118 R N 3.455 123.869 120.500 -0.143 0.000 2.593 118 R HA 0.110 4.450 4.340 -0.000 0.000 0.282 118 R C 0.900 177.188 176.300 -0.020 0.000 1.300 118 R CA -0.640 55.356 56.100 -0.173 0.000 1.221 118 R CB 0.308 30.309 30.300 -0.498 0.000 1.157 118 R HN 0.539 nan 8.270 nan 0.000 0.555 119 R N 1.318 121.837 120.500 0.032 0.000 2.200 119 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 119 R C 0.905 177.304 176.300 0.164 0.000 1.127 119 R CA 1.173 57.329 56.100 0.093 0.000 0.989 119 R CB -0.101 30.241 30.300 0.070 0.000 0.869 119 R HN 0.668 nan 8.270 nan 0.000 0.459 120 D N -1.635 118.880 120.400 0.191 0.000 2.363 120 D HA -0.145 4.495 4.640 -0.000 0.000 0.226 120 D C 1.082 177.662 176.300 0.467 0.000 1.020 120 D CA 0.257 54.422 54.000 0.274 0.000 0.892 120 D CB -0.243 40.702 40.800 0.242 0.000 0.900 120 D HN 0.166 nan 8.370 nan 0.000 0.531 121 W N 0.560 121.949 121.300 0.149 0.000 3.013 121 W HA 0.372 5.031 4.660 -0.001 0.000 0.280 121 W C 0.352 176.988 176.519 0.195 0.000 1.249 121 W CA -0.458 57.020 57.345 0.221 0.000 1.577 121 W CB 0.074 29.533 29.460 -0.002 0.000 1.057 121 W HN -0.083 nan 8.180 nan 0.000 0.613 122 L N 0.204 121.648 121.223 0.369 0.000 2.322 122 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 122 L C -0.914 176.075 176.870 0.197 0.000 1.012 122 L CA -0.803 54.202 54.840 0.274 0.000 0.815 122 L CB 1.370 43.574 42.059 0.241 0.000 1.295 122 L HN -0.298 nan 8.230 nan 0.000 0.438 123 L N 2.804 124.134 121.223 0.179 0.000 2.381 123 L HA 0.533 4.872 4.340 -0.000 0.000 0.274 123 L C -0.136 176.843 176.870 0.182 0.000 0.988 123 L CA -0.652 54.270 54.840 0.137 0.000 0.824 123 L CB 2.120 44.221 42.059 0.070 0.000 1.263 123 L HN 0.766 nan 8.230 nan 0.000 0.410 124 T N -0.886 113.731 114.554 0.105 0.000 2.847 124 T HA 0.438 4.788 4.350 -0.000 0.000 0.279 124 T C 1.263 175.930 174.700 -0.054 0.000 0.984 124 T CA -0.010 62.165 62.100 0.125 0.000 0.988 124 T CB 1.738 70.657 68.868 0.084 0.000 1.040 124 T HN 0.593 nan 8.240 nan 0.000 0.528 125 A N 0.768 123.600 122.820 0.019 0.000 1.883 125 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 125 A C 2.030 179.562 177.584 -0.087 0.000 1.186 125 A CA 1.828 53.788 52.037 -0.130 0.000 0.624 125 A CB -1.091 17.957 19.000 0.081 0.000 0.822 125 A HN 0.916 nan 8.150 nan 0.000 0.444 126 D N -0.413 119.959 120.400 -0.046 0.000 2.178 126 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 126 D C 1.892 178.188 176.300 -0.007 0.000 0.980 126 D CA 1.445 55.427 54.000 -0.029 0.000 0.842 126 D CB -0.319 40.467 40.800 -0.023 0.000 0.948 126 D HN 0.689 nan 8.370 nan 0.000 0.472 127 E N 0.813 121.005 120.200 -0.013 0.000 2.072 127 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 127 E C 2.163 178.772 176.600 0.014 0.000 0.982 127 E CA 0.756 57.166 56.400 0.017 0.000 0.803 127 E CB 0.001 29.727 29.700 0.043 0.000 0.755 127 E HN 0.152 nan 8.360 nan 0.000 0.453 128 A N 1.667 124.418 122.820 -0.116 0.000 1.933 128 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 128 A C 2.417 179.979 177.584 -0.036 0.000 1.175 128 A CA 1.590 53.512 52.037 -0.191 0.000 0.628 128 A CB -0.643 17.941 19.000 -0.692 0.000 0.814 128 A HN 0.282 nan 8.150 nan 0.000 0.444 129 A N -0.290 122.584 122.820 0.091 0.000 2.024 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 129 A C 2.111 179.764 177.584 0.116 0.000 1.164 129 A CA 1.553 53.721 52.037 0.218 0.000 0.643 129 A CB -0.332 18.797 19.000 0.215 0.000 0.806 129 A HN 0.566 nan 8.150 nan 0.000 0.451 130 R N -1.524 119.024 120.500 0.079 0.000 2.362 130 R HA 0.120 4.459 4.340 -0.000 0.000 0.227 130 R C 0.211 176.546 176.300 0.059 0.000 0.905 130 R CA -0.287 55.847 56.100 0.057 0.000 1.067 130 R CB 0.084 30.403 30.300 0.031 0.000 1.078 130 R HN 0.553 nan 8.270 nan 0.000 0.516 131 H N 2.879 121.949 119.070 -0.000 0.000 2.764 131 H HA 0.068 4.624 4.556 0.000 0.000 0.341 131 H C -1.251 174.085 175.328 0.013 0.000 1.072 131 H CA -1.408 54.643 56.048 0.005 0.000 1.444 131 H CB 1.577 31.338 29.762 -0.002 0.000 1.458 131 H HN -0.041 nan 8.280 nan 0.000 0.572 132 P HA -0.064 nan 4.420 nan 0.000 0.221 132 P C -0.076 177.324 177.300 0.166 0.000 1.150 132 P CA 0.547 63.662 63.100 0.025 0.000 0.800 132 P CB 0.733 32.384 31.700 -0.081 0.000 0.787 133 L N -0.170 121.299 121.223 0.410 0.000 2.611 133 L HA 0.386 4.725 4.340 -0.000 0.000 0.263 133 L C -1.421 175.552 176.870 0.172 0.000 0.969 133 L CA -0.801 54.195 54.840 0.260 0.000 0.894 133 L CB 1.097 43.266 42.059 0.183 0.000 1.229 133 L HN -0.246 nan 8.230 nan 0.000 0.416 134 L N 5.400 126.688 121.223 0.107 0.000 2.307 134 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 134 L C -0.673 176.261 176.870 0.107 0.000 1.023 134 L CA -0.678 54.202 54.840 0.066 0.000 0.810 134 L CB 1.758 43.900 42.059 0.137 0.000 1.231 134 L HN 0.482 nan 8.230 nan 0.000 0.423 135 L N 2.913 124.159 121.223 0.039 0.000 2.287 135 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 135 L C -0.306 176.420 176.870 -0.240 0.000 1.022 135 L CA -0.497 54.325 54.840 -0.030 0.000 0.814 135 L CB 1.615 43.685 42.059 0.019 0.000 1.217 135 L HN 0.527 nan 8.230 nan 0.000 0.420 136 D N 3.036 123.221 120.400 -0.359 0.000 2.339 136 D HA 0.120 4.760 4.640 -0.000 0.000 0.241 136 D C 0.650 176.727 176.300 -0.372 0.000 1.183 136 D CA -0.282 53.269 54.000 -0.749 0.000 0.859 136 D CB 1.923 42.556 40.800 -0.279 0.000 1.067 136 D HN 0.346 nan 8.370 nan 0.000 0.484 137 V N 2.152 121.864 119.914 -0.337 0.000 3.499 137 V HA 0.296 4.416 4.120 -0.000 0.000 0.308 137 V C 0.933 176.974 176.094 -0.088 0.000 1.319 137 V CA -0.280 61.937 62.300 -0.139 0.000 1.194 137 V CB -0.742 31.001 31.823 -0.134 0.000 1.072 137 V HN 0.242 nan 8.190 nan 0.000 0.426 138 R N 1.411 121.856 120.500 -0.092 0.000 2.652 138 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 138 R C 0.929 177.228 176.300 -0.002 0.000 1.162 138 R CA 0.366 56.457 56.100 -0.015 0.000 1.199 138 R CB 0.327 30.648 30.300 0.035 0.000 1.166 138 R HN 0.607 nan 8.270 nan 0.000 0.597 139 S N 0.143 115.857 115.700 0.023 0.000 2.589 139 S HA 0.083 4.552 4.470 -0.000 0.000 0.265 139 S C -1.902 172.729 174.600 0.052 0.000 1.342 139 S CA -1.118 57.095 58.200 0.021 0.000 1.005 139 S CB 0.938 64.154 63.200 0.025 0.000 0.909 139 S HN 0.301 nan 8.310 nan 0.000 0.555 140 P HA -0.032 nan 4.420 nan 0.000 0.218 140 P C 1.008 178.393 177.300 0.141 0.000 1.149 140 P CA 1.085 64.232 63.100 0.078 0.000 0.817 140 P CB 0.000 31.718 31.700 0.028 0.000 0.785 141 E N -0.235 120.019 120.200 0.090 0.000 2.110 141 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 141 E C 1.886 178.545 176.600 0.098 0.000 0.988 141 E CA 1.206 57.655 56.400 0.081 0.000 0.804 141 E CB -0.635 29.095 29.700 0.050 0.000 0.745 141 E HN 0.414 nan 8.360 nan 0.000 0.458 142 E N -0.432 119.833 120.200 0.108 0.000 2.072 142 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 142 E C 1.752 178.444 176.600 0.155 0.000 0.982 142 E CA 0.667 57.136 56.400 0.116 0.000 0.803 142 E CB -0.198 29.564 29.700 0.103 0.000 0.755 142 E HN 0.219 nan 8.360 nan 0.000 0.453 143 F N 2.003 121.965 119.950 0.020 0.000 2.161 143 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 143 F C 1.936 177.754 175.800 0.030 0.000 1.089 143 F CA 1.514 59.525 58.000 0.019 0.000 1.282 143 F CB 0.107 39.103 39.000 -0.007 0.000 1.010 143 F HN -0.087 nan 8.300 nan 0.000 0.485 144 Q N -0.226 119.649 119.800 0.125 0.000 2.444 144 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 144 Q C 1.575 177.566 176.000 -0.015 0.000 0.948 144 Q CA 0.559 56.375 55.803 0.021 0.000 0.946 144 Q CB 0.024 28.824 28.738 0.103 0.000 1.027 144 Q HN 0.606 nan 8.270 nan 0.000 0.513 145 G N 1.201 110.005 108.800 0.007 0.000 2.162 145 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 145 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 145 G C 0.752 175.686 174.900 0.057 0.000 0.976 145 G CA 0.680 45.793 45.100 0.022 0.000 0.655 145 G HN 0.323 nan 8.290 nan 0.000 0.533 146 K N -0.569 119.868 120.400 0.060 0.000 2.211 146 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 146 K C 1.332 177.978 176.600 0.077 0.000 1.050 146 K CA 1.569 57.892 56.287 0.061 0.000 0.945 146 K CB 0.091 32.621 32.500 0.049 0.000 0.732 146 K HN 0.997 nan 8.250 nan 0.000 0.451 147 V N -1.644 118.322 119.914 0.087 0.000 3.130 147 V HA 0.514 4.634 4.120 -0.000 0.000 0.310 147 V C -1.017 175.158 176.094 0.135 0.000 1.158 147 V CA -1.094 61.248 62.300 0.069 0.000 1.029 147 V CB 2.098 33.923 31.823 0.004 0.000 1.057 147 V HN 0.307 nan 8.190 nan 0.000 0.436 148 H N 0.235 119.303 119.070 -0.003 0.000 3.068 148 H HA 0.681 5.236 4.556 -0.000 0.000 0.342 148 H C -3.278 172.028 175.328 -0.037 0.000 1.284 148 H CA -1.466 54.574 56.048 -0.013 0.000 1.181 148 H CB 1.399 31.167 29.762 0.011 0.000 1.898 148 H HN 0.696 nan 8.280 nan 0.000 0.540 149 P HA 0.172 nan 4.420 nan 0.000 0.278 149 P C -2.071 175.239 177.300 0.016 0.000 1.238 149 P CA -1.499 61.528 63.100 -0.120 0.000 0.794 149 P CB 1.390 32.938 31.700 -0.253 0.000 0.955 150 P HA -0.109 nan 4.420 nan 0.000 0.226 150 P C 1.145 178.526 177.300 0.135 0.000 1.146 150 P CA 0.832 63.965 63.100 0.056 0.000 0.773 150 P CB -0.313 31.392 31.700 0.008 0.000 0.772 151 C N -3.010 116.391 119.300 0.169 0.000 2.562 151 C HA 0.291 4.751 4.460 -0.000 0.000 0.266 151 C C 1.245 176.399 174.990 0.273 0.000 1.382 151 C CA -0.877 58.288 59.018 0.244 0.000 1.742 151 C CB -2.024 25.911 27.740 0.325 0.000 1.812 151 C HN 0.150 nan 8.230 nan 0.000 0.559 152 C N 2.402 121.857 119.300 0.259 0.000 2.435 152 C HA 0.495 4.955 4.460 -0.000 0.000 0.333 152 C C -0.313 174.725 174.990 0.081 0.000 1.202 152 C CA -0.796 58.319 59.018 0.161 0.000 1.830 152 C CB 1.696 29.565 27.740 0.215 0.000 2.326 152 C HN 0.378 nan 8.230 nan 0.000 0.507 153 P HA -0.074 nan 4.420 nan 0.000 0.221 153 P C -0.005 177.119 177.300 -0.292 0.000 1.150 153 P CA 1.329 64.369 63.100 -0.099 0.000 0.800 153 P CB 0.375 32.033 31.700 -0.070 0.000 0.787 154 R N -2.463 117.755 120.500 -0.471 0.000 2.741 154 R HA 0.612 4.952 4.340 -0.000 0.000 0.274 154 R C -0.556 175.432 176.300 -0.520 0.000 1.029 154 R CA -0.855 54.853 56.100 -0.653 0.000 0.880 154 R CB 0.093 30.243 30.300 -0.250 0.000 1.264 154 R HN -0.157 nan 8.270 nan 0.000 0.465 155 G N -0.693 107.944 108.800 -0.273 0.000 2.420 155 G HA2 0.605 4.564 3.960 -0.000 0.000 0.284 155 G HA3 0.605 4.564 3.960 -0.000 0.000 0.284 155 G C -0.268 174.623 174.900 -0.016 0.000 1.177 155 G CA -0.107 44.993 45.100 -0.000 0.000 0.841 155 G HN 0.895 nan 8.290 nan 0.000 0.527 156 G N 0.334 109.140 108.800 0.011 0.000 2.313 156 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 156 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 156 G C -0.993 173.889 174.900 -0.030 0.000 1.356 156 G CA -0.601 44.484 45.100 -0.025 0.000 0.833 156 G HN 1.082 nan 8.290 nan 0.000 0.552 157 R N -1.236 119.202 120.500 -0.104 0.000 2.855 157 R HA 0.783 5.123 4.340 -0.000 0.000 0.266 157 R C -0.742 175.443 176.300 -0.192 0.000 1.034 157 R CA -1.129 54.907 56.100 -0.106 0.000 0.944 157 R CB 1.381 31.481 30.300 -0.333 0.000 1.219 157 R HN 0.435 nan 8.270 nan 0.000 0.474 158 I N 2.038 122.431 120.570 -0.294 0.000 2.496 158 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 158 I C -1.947 174.025 176.117 -0.242 0.000 1.080 158 I CA -2.206 58.733 61.300 -0.602 0.000 1.404 158 I CB 1.067 38.436 38.000 -1.051 0.000 1.403 158 I HN 0.339 nan 8.210 nan 0.000 0.539 159 P HA 0.029 nan 4.420 nan 0.000 0.264 159 P C 0.763 178.051 177.300 -0.019 0.000 1.193 159 P CA 0.612 63.685 63.100 -0.045 0.000 0.763 159 P CB 0.586 32.301 31.700 0.024 0.000 0.810 160 G N 1.806 110.613 108.800 0.012 0.000 2.199 160 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 160 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 160 G C 0.400 175.361 174.900 0.100 0.000 0.982 160 G CA 0.292 45.424 45.100 0.053 0.000 0.632 160 G HN 0.782 nan 8.290 nan 0.000 0.529 161 S N 0.094 115.871 115.700 0.128 0.000 2.593 161 S HA 0.693 5.163 4.470 -0.000 0.000 0.269 161 S C -0.004 174.810 174.600 0.357 0.000 1.334 161 S CA -0.155 58.191 58.200 0.243 0.000 1.015 161 S CB 1.919 65.343 63.200 0.373 0.000 0.912 161 S HN 0.314 nan 8.310 nan 0.000 0.541 162 K N 1.575 122.120 120.400 0.242 0.000 2.259 162 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 162 K C -0.656 175.821 176.600 -0.205 0.000 0.936 162 K CA -0.473 55.864 56.287 0.083 0.000 0.810 162 K CB 1.390 33.904 32.500 0.023 0.000 1.143 162 K HN 0.818 nan 8.250 nan 0.000 0.427 163 N N 0.990 119.233 118.700 -0.762 0.000 2.430 163 N HA 0.278 5.018 4.740 -0.000 0.000 0.265 163 N C -1.134 174.129 175.510 -0.413 0.000 1.100 163 N CA -0.116 52.374 53.050 -0.933 0.000 0.961 163 N CB 0.582 38.078 38.487 -1.650 0.000 1.075 163 N HN 0.538 nan 8.380 nan 0.000 0.478 164 A N 5.027 127.705 122.820 -0.236 0.000 2.943 164 A HA 0.367 4.686 4.320 -0.000 0.000 0.327 164 A C -2.572 175.016 177.584 0.008 0.000 1.141 164 A CA -1.294 50.684 52.037 -0.098 0.000 0.773 164 A CB 0.702 19.725 19.000 0.038 0.000 1.143 164 A HN 0.517 nan 8.150 nan 0.000 0.463 165 P HA -0.050 nan 4.420 nan 0.000 0.263 165 P C 1.268 178.632 177.300 0.106 0.000 1.175 165 P CA -0.072 63.023 63.100 -0.010 0.000 0.761 165 P CB 0.643 32.315 31.700 -0.046 0.000 0.794 166 L N 4.689 125.991 121.223 0.131 0.000 2.051 166 L HA -0.281 4.058 4.340 -0.000 0.000 0.214 166 L C 1.741 178.753 176.870 0.237 0.000 1.076 166 L CA 2.094 57.070 54.840 0.226 0.000 0.758 166 L CB -1.050 41.055 42.059 0.077 0.000 0.890 166 L HN 0.347 nan 8.230 nan 0.000 0.433 167 E N -0.442 119.819 120.200 0.102 0.000 2.171 167 E HA -0.251 4.098 4.350 -0.000 0.000 0.197 167 E C 2.177 178.791 176.600 0.023 0.000 0.997 167 E CA 1.594 58.029 56.400 0.058 0.000 0.810 167 E CB -0.534 29.177 29.700 0.018 0.000 0.738 167 E HN 0.541 nan 8.360 nan 0.000 0.467 168 L N -0.453 120.742 121.223 -0.047 0.000 2.127 168 L HA -0.148 4.191 4.340 -0.000 0.000 0.211 168 L C 1.723 178.422 176.870 -0.286 0.000 1.089 168 L CA 0.951 55.661 54.840 -0.218 0.000 0.757 168 L CB -0.395 41.425 42.059 -0.398 0.000 0.899 168 L HN 0.140 nan 8.230 nan 0.000 0.434 169 F N -0.367 119.565 119.950 -0.029 0.000 2.699 169 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 169 F C 1.945 177.744 175.800 -0.002 0.000 1.154 169 F CA 0.579 58.568 58.000 -0.018 0.000 1.457 169 F CB -0.344 38.646 39.000 -0.017 0.000 1.106 169 F HN 0.007 nan 8.300 nan 0.000 0.585 170 L N -1.406 119.882 121.223 0.109 0.000 2.558 170 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 170 L C 0.480 177.372 176.870 0.036 0.000 1.128 170 L CA 0.430 55.318 54.840 0.080 0.000 0.868 170 L CB -0.259 41.839 42.059 0.065 0.000 1.006 170 L HN -0.128 nan 8.230 nan 0.000 0.454 171 S N 0.559 116.258 115.700 -0.002 0.000 2.080 171 S HA 0.225 4.695 4.470 -0.000 0.000 0.162 171 S C -1.438 173.142 174.600 -0.033 0.000 1.618 171 S CA -0.846 57.342 58.200 -0.020 0.000 1.200 171 S CB 0.819 63.994 63.200 -0.041 0.000 1.135 171 S HN 0.081 nan 8.310 nan 0.000 0.455 172 P HA -0.145 nan 4.420 nan 0.000 0.218 172 P C 0.387 177.678 177.300 -0.015 0.000 1.148 172 P CA 0.818 63.917 63.100 -0.001 0.000 0.822 172 P CB 0.097 31.816 31.700 0.031 0.000 0.784 173 E N 0.665 120.857 120.200 -0.013 0.000 2.406 173 E HA 0.266 4.616 4.350 -0.000 0.000 0.258 173 E C 1.220 177.803 176.600 -0.030 0.000 1.043 173 E CA 1.001 57.392 56.400 -0.016 0.000 0.929 173 E CB -1.061 28.633 29.700 -0.011 0.000 0.969 173 E HN 0.339 nan 8.360 nan 0.000 0.462 174 G N 3.836 112.619 108.800 -0.029 0.000 2.168 174 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 174 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 174 G C 0.660 175.526 174.900 -0.057 0.000 0.977 174 G CA 0.447 45.525 45.100 -0.037 0.000 0.659 174 G HN 0.573 nan 8.290 nan 0.000 0.533 175 L N 0.454 121.637 121.223 -0.067 0.000 1.994 175 L HA 0.107 4.446 4.340 -0.000 0.000 0.208 175 L C 2.876 179.688 176.870 -0.096 0.000 1.071 175 L CA 2.535 57.308 54.840 -0.110 0.000 0.745 175 L CB -0.595 41.390 42.059 -0.123 0.000 0.892 175 L HN 0.396 nan 8.230 nan 0.000 0.431 176 L N -0.868 120.321 121.223 -0.056 0.000 2.042 176 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 176 L C 2.498 179.344 176.870 -0.040 0.000 1.076 176 L CA 1.600 56.418 54.840 -0.037 0.000 0.749 176 L CB -0.846 41.202 42.059 -0.017 0.000 0.893 176 L HN 0.312 nan 8.230 nan 0.000 0.432 177 E N 0.210 120.386 120.200 -0.039 0.000 2.038 177 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 177 E C 2.299 178.871 176.600 -0.046 0.000 1.000 177 E CA 1.279 57.657 56.400 -0.036 0.000 0.803 177 E CB -0.164 29.517 29.700 -0.032 0.000 0.750 177 E HN 0.325 nan 8.360 nan 0.000 0.448 178 R N 0.099 120.561 120.500 -0.064 0.000 2.096 178 R HA -0.053 4.286 4.340 -0.000 0.000 0.235 178 R C 2.086 178.336 176.300 -0.084 0.000 1.127 178 R CA 0.969 57.023 56.100 -0.076 0.000 0.968 178 R CB -0.300 29.942 30.300 -0.097 0.000 0.861 178 R HN 0.213 nan 8.270 nan 0.000 0.440 179 L N -0.225 120.941 121.223 -0.094 0.000 2.599 179 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 179 L C 0.950 177.792 176.870 -0.046 0.000 1.141 179 L CA 0.301 55.089 54.840 -0.087 0.000 0.877 179 L CB 0.058 42.054 42.059 -0.105 0.000 1.009 179 L HN 0.437 nan 8.230 nan 0.000 0.447 180 G N 0.856 109.634 108.800 -0.037 0.000 2.176 180 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 180 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 180 G C 0.018 174.914 174.900 -0.007 0.000 1.024 180 G CA 0.198 45.286 45.100 -0.019 0.000 0.755 180 G HN 0.274 nan 8.290 nan 0.000 0.507 181 L N -0.934 120.285 121.223 -0.008 0.000 2.304 181 L HA 0.873 5.213 4.340 -0.000 0.000 0.268 181 L C 0.455 177.327 176.870 0.002 0.000 1.010 181 L CA -1.180 53.663 54.840 0.005 0.000 0.813 181 L CB 1.782 43.849 42.059 0.014 0.000 1.315 181 L HN 0.475 nan 8.230 nan 0.000 0.445 182 Q N -0.776 119.028 119.800 0.007 0.000 2.462 182 Q HA 0.544 4.884 4.340 -0.000 0.000 0.285 182 Q C -2.927 173.077 176.000 0.006 0.000 1.035 182 Q CA -2.169 53.637 55.803 0.004 0.000 0.799 182 Q CB 1.737 30.477 28.738 0.004 0.000 1.452 182 Q HN 0.190 nan 8.270 nan 0.000 0.404 183 P HA 0.050 nan 4.420 nan 0.000 0.265 183 P C 0.629 177.933 177.300 0.007 0.000 1.187 183 P CA 2.065 65.166 63.100 0.003 0.000 0.766 183 P CB 0.330 32.031 31.700 0.002 0.000 0.820 184 G N 1.016 109.821 108.800 0.007 0.000 2.253 184 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 184 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 184 G C 0.329 175.240 174.900 0.019 0.000 0.998 184 G CA 0.070 45.178 45.100 0.013 0.000 0.621 184 G HN 0.684 nan 8.290 nan 0.000 0.524 185 Q N 1.073 120.885 119.800 0.021 0.000 2.352 185 Q HA 0.371 4.711 4.340 -0.000 0.000 0.260 185 Q C -0.262 175.770 176.000 0.054 0.000 0.976 185 Q CA -0.181 55.642 55.803 0.032 0.000 0.881 185 Q CB 0.351 29.109 28.738 0.033 0.000 1.235 185 Q HN 0.374 nan 8.270 nan 0.000 0.419 186 E N 2.944 123.184 120.200 0.066 0.000 2.180 186 E HA 0.224 4.574 4.350 -0.000 0.000 0.283 186 E C -1.087 175.678 176.600 0.276 0.000 1.061 186 E CA -0.133 56.345 56.400 0.129 0.000 0.861 186 E CB 1.252 30.965 29.700 0.021 0.000 1.056 186 E HN 0.324 nan 8.360 nan 0.000 0.407 187 V N 1.720 121.794 119.914 0.266 0.000 2.760 187 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 187 V C 0.396 176.447 176.094 -0.072 0.000 1.077 187 V CA -1.005 61.399 62.300 0.173 0.000 0.910 187 V CB 2.292 34.163 31.823 0.080 0.000 1.008 187 V HN 0.712 nan 8.190 nan 0.000 0.424 188 G N 1.863 110.425 108.800 -0.396 0.000 2.441 188 G HA2 0.782 4.742 3.960 -0.000 0.000 0.334 188 G HA3 0.782 4.742 3.960 -0.000 0.000 0.334 188 G C -0.810 174.014 174.900 -0.127 0.000 1.161 188 G CA -0.588 44.289 45.100 -0.372 0.000 0.935 188 G HN 1.162 nan 8.290 nan 0.000 0.488 189 V N -0.827 119.048 119.914 -0.064 0.000 2.876 189 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 189 V C -0.811 175.310 176.094 0.044 0.000 1.085 189 V CA -1.141 61.117 62.300 -0.070 0.000 0.945 189 V CB 0.904 32.605 31.823 -0.202 0.000 1.017 189 V HN 1.296 nan 8.190 nan 0.000 0.428 193 S N -0.040 115.502 115.700 -0.264 0.000 3.021 193 S HA 0.402 4.872 4.470 -0.000 0.000 0.252 193 S C 1.089 175.577 174.600 -0.186 0.000 0.996 193 S CA 0.635 58.632 58.200 -0.340 0.000 1.084 193 S CB 0.980 63.890 63.200 -0.483 0.000 1.021 193 S HN 0.984 nan 8.310 nan 0.000 0.566 194 G N 0.834 109.538 108.800 -0.160 0.000 2.143 194 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 194 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 194 G C 1.035 175.859 174.900 -0.128 0.000 0.991 194 G CA 0.126 45.118 45.100 -0.180 0.000 0.689 194 G HN 1.266 nan 8.290 nan 0.000 0.522 195 A N -0.059 122.723 122.820 -0.063 0.000 1.877 195 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 195 A C 2.228 179.791 177.584 -0.034 0.000 1.186 195 A CA 1.935 53.962 52.037 -0.018 0.000 0.620 195 A CB -0.181 18.831 19.000 0.019 0.000 0.822 195 A HN 0.568 nan 8.150 nan 0.000 0.443 196 R N -0.598 119.867 120.500 -0.058 0.000 2.535 196 R HA 0.106 4.445 4.340 -0.000 0.000 0.323 196 R C 1.684 177.902 176.300 -0.137 0.000 0.979 196 R CA 0.669 56.730 56.100 -0.065 0.000 1.120 196 R CB 0.239 30.520 30.300 -0.031 0.000 1.306 196 R HN 0.587 nan 8.270 nan 0.000 0.540 197 S N 0.687 116.265 115.700 -0.202 0.000 2.447 197 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 197 S C 2.103 176.492 174.600 -0.351 0.000 1.006 197 S CA 0.891 58.919 58.200 -0.287 0.000 0.957 197 S CB 0.055 63.079 63.200 -0.294 0.000 0.773 197 S HN 0.329 nan 8.310 nan 0.000 0.507 198 A N 1.509 124.118 122.820 -0.350 0.000 2.015 198 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 198 A C 2.286 179.868 177.584 -0.003 0.000 1.163 198 A CA 1.252 53.093 52.037 -0.326 0.000 0.646 198 A CB -0.902 17.993 19.000 -0.176 0.000 0.806 198 A HN 0.419 nan 8.150 nan 0.000 0.448 199 V N -0.101 119.806 119.914 -0.013 0.000 2.261 199 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 199 V C 3.070 179.113 176.094 -0.084 0.000 1.047 199 V CA 2.046 64.374 62.300 0.047 0.000 1.015 199 V CB -1.262 30.566 31.823 0.007 0.000 0.642 199 V HN 0.600 nan 8.190 nan 0.000 0.446 200 A N -0.549 122.044 122.820 -0.378 0.000 1.933 200 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 200 A C 2.116 179.445 177.584 -0.425 0.000 1.175 200 A CA 2.052 53.593 52.037 -0.826 0.000 0.628 200 A CB -0.735 17.427 19.000 -1.396 0.000 0.814 200 A HN 0.564 nan 8.150 nan 0.000 0.444 201 F N -0.304 119.358 119.950 -0.480 0.000 2.069 201 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 201 F C 1.862 177.410 175.800 -0.420 0.000 1.113 201 F CA 1.897 59.599 58.000 -0.498 0.000 1.214 201 F CB -0.384 38.191 39.000 -0.708 0.000 0.978 201 F HN 0.198 nan 8.300 nan 0.000 0.474 202 F N 0.056 119.945 119.950 -0.102 0.000 2.146 202 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 202 F C 2.391 178.094 175.800 -0.162 0.000 1.096 202 F CA 1.354 59.245 58.000 -0.181 0.000 1.275 202 F CB -1.254 37.760 39.000 0.024 0.000 1.008 202 F HN -0.178 nan 8.300 nan 0.000 0.480 203 V N 0.195 120.166 119.914 0.096 0.000 2.295 203 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 203 V C 2.438 178.559 176.094 0.045 0.000 1.049 203 V CA 1.646 64.009 62.300 0.104 0.000 1.024 203 V CB -0.712 31.233 31.823 0.204 0.000 0.648 203 V HN 0.290 nan 8.190 nan 0.000 0.447 204 L N -0.715 120.499 121.223 -0.016 0.000 2.046 204 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 204 L C 2.785 179.571 176.870 -0.140 0.000 1.077 204 L CA 1.631 56.447 54.840 -0.041 0.000 0.747 204 L CB -0.553 41.469 42.059 -0.061 0.000 0.896 204 L HN 0.240 nan 8.230 nan 0.000 0.432 205 R N -0.236 120.083 120.500 -0.302 0.000 2.115 205 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 205 R C 2.538 178.759 176.300 -0.132 0.000 1.111 205 R CA 1.541 57.453 56.100 -0.312 0.000 0.976 205 R CB -0.324 29.623 30.300 -0.588 0.000 0.870 205 R HN 0.453 nan 8.270 nan 0.000 0.445 206 S N 0.483 116.143 115.700 -0.068 0.000 2.474 206 S HA -0.035 4.434 4.470 -0.000 0.000 0.235 206 S C 1.664 176.262 174.600 -0.003 0.000 0.997 206 S CA 0.769 58.966 58.200 -0.005 0.000 0.949 206 S CB -0.089 63.131 63.200 0.033 0.000 0.766 206 S HN 0.258 nan 8.310 nan 0.000 0.517 207 L N 0.664 121.879 121.223 -0.013 0.000 2.628 207 L HA 0.399 4.739 4.340 -0.000 0.000 0.229 207 L C 1.751 178.613 176.870 -0.013 0.000 1.137 207 L CA 0.282 55.119 54.840 -0.004 0.000 0.909 207 L CB -0.285 41.777 42.059 0.006 0.000 1.137 207 L HN 0.576 nan 8.230 nan 0.000 0.470 208 G N 0.025 108.809 108.800 -0.027 0.000 2.175 208 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 208 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 208 G C 0.256 175.139 174.900 -0.029 0.000 0.982 208 G CA -0.028 45.059 45.100 -0.022 0.000 0.641 208 G HN 0.092 nan 8.290 nan 0.000 0.527 209 V N 1.136 121.022 119.914 -0.045 0.000 2.583 209 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 209 V C 1.340 177.392 176.094 -0.069 0.000 1.051 209 V CA -0.242 62.034 62.300 -0.039 0.000 1.010 209 V CB 1.328 33.134 31.823 -0.027 0.000 0.988 209 V HN 0.335 nan 8.190 nan 0.000 0.478 210 R N 3.313 123.802 120.500 -0.020 0.000 3.710 210 R HA 0.391 4.731 4.340 -0.000 0.000 0.201 210 R C 0.275 176.584 176.300 0.015 0.000 1.641 210 R CA -0.096 56.004 56.100 0.000 0.000 1.390 210 R CB 0.069 30.399 30.300 0.050 0.000 1.341 210 R HN 0.814 nan 8.270 nan 0.000 0.728 211 A N 2.270 125.035 122.820 -0.092 0.000 2.354 211 A HA 0.400 4.720 4.320 -0.000 0.000 0.269 211 A C 0.027 177.692 177.584 0.135 0.000 1.109 211 A CA -0.309 51.698 52.037 -0.051 0.000 0.800 211 A CB 0.562 19.434 19.000 -0.214 0.000 1.045 211 A HN 0.566 nan 8.150 nan 0.000 0.489 212 R N 1.049 121.652 120.500 0.171 0.000 2.686 212 R HA 0.314 4.654 4.340 -0.000 0.000 0.286 212 R C -0.881 175.454 176.300 0.058 0.000 0.969 212 R CA -0.467 55.758 56.100 0.209 0.000 0.898 212 R CB 2.010 32.420 30.300 0.184 0.000 1.183 212 R HN 0.908 nan 8.270 nan 0.000 0.456 213 N N 1.902 120.550 118.700 -0.086 0.000 2.457 213 N HA 0.058 4.798 4.740 -0.000 0.000 0.250 213 N C -1.171 174.275 175.510 -0.106 0.000 0.982 213 N CA -0.325 52.524 53.050 -0.335 0.000 0.941 213 N CB 0.644 38.428 38.487 -1.172 0.000 1.120 213 N HN 0.464 nan 8.380 nan 0.000 0.505 214 Y N 6.110 126.316 120.300 -0.156 0.000 2.627 214 Y HA 0.183 4.733 4.550 0.000 0.000 0.347 214 Y C 0.667 176.516 175.900 -0.085 0.000 1.099 214 Y CA -0.558 57.499 58.100 -0.071 0.000 1.408 214 Y CB -0.125 38.314 38.460 -0.036 0.000 1.247 214 Y HN 0.615 nan 8.280 nan 0.000 0.506 215 L N 3.853 125.004 121.223 -0.120 0.000 2.042 215 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 215 L C 2.419 179.075 176.870 -0.358 0.000 1.076 215 L CA 1.521 56.222 54.840 -0.232 0.000 0.749 215 L CB -0.755 41.263 42.059 -0.070 0.000 0.893 215 L HN 0.778 nan 8.230 nan 0.000 0.432 216 G N -1.234 107.290 108.800 -0.460 0.000 2.469 216 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 216 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 216 G C 0.847 175.354 174.900 -0.655 0.000 1.150 216 G CA 0.806 45.650 45.100 -0.428 0.000 0.763 216 G HN 0.413 nan 8.290 nan 0.000 0.561 217 S N -1.826 112.987 115.700 -1.478 0.000 3.307 217 S HA -0.224 4.246 4.470 -0.000 0.000 0.634 217 S C 1.418 175.888 174.600 -0.217 0.000 2.711 217 S CA 0.793 58.547 58.200 -0.742 0.000 2.940 217 S CB -0.781 62.255 63.200 -0.274 0.000 0.331 217 S HN 0.179 nan 8.310 nan 0.000 1.766 218 M N 0.257 119.885 119.600 0.047 0.000 2.149 218 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 218 M C 1.819 178.242 176.300 0.205 0.000 1.064 218 M CA 2.417 57.818 55.300 0.167 0.000 1.102 218 M CB -1.848 30.915 32.600 0.270 0.000 1.369 218 M HN 0.790 nan 8.290 nan 0.000 0.408 219 H N 0.029 119.118 119.070 0.032 0.000 2.321 219 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 219 H C 2.134 177.485 175.328 0.039 0.000 1.087 219 H CA 2.408 58.463 56.048 0.012 0.000 1.319 219 H CB 0.057 29.665 29.762 -0.256 0.000 1.379 219 H HN 0.512 nan 8.280 nan 0.000 0.501 220 E N -0.233 120.035 120.200 0.113 0.000 2.072 220 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 220 E C 2.106 178.786 176.600 0.134 0.000 0.985 220 E CA 0.867 57.331 56.400 0.106 0.000 0.801 220 E CB -0.463 29.311 29.700 0.123 0.000 0.750 220 E HN 0.672 nan 8.360 nan 0.000 0.452 221 W N 1.451 122.777 121.300 0.043 0.000 2.318 221 W HA -0.249 4.410 4.660 -0.001 0.000 0.313 221 W C 1.809 178.315 176.519 -0.023 0.000 1.221 221 W CA 1.351 58.722 57.345 0.044 0.000 1.266 221 W CB -0.349 29.140 29.460 0.048 0.000 1.150 221 W HN 0.163 nan 8.180 nan 0.000 0.496 222 L N 0.272 121.597 121.223 0.171 0.000 2.109 222 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 222 L C 2.810 179.629 176.870 -0.084 0.000 1.086 222 L CA 0.958 55.818 54.840 0.033 0.000 0.760 222 L CB -1.022 41.056 42.059 0.032 0.000 0.910 222 L HN -0.063 nan 8.230 nan 0.000 0.437 223 Q N 0.038 119.760 119.800 -0.130 0.000 2.170 223 Q HA -0.178 4.161 4.340 -0.000 0.000 0.203 223 Q C 1.976 177.915 176.000 -0.102 0.000 0.976 223 Q CA 1.151 56.876 55.803 -0.131 0.000 0.858 223 Q CB -0.103 28.555 28.738 -0.133 0.000 0.907 223 Q HN 0.482 nan 8.270 nan 0.000 0.433 224 E N -0.667 119.459 120.200 -0.123 0.000 2.358 224 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 224 E C 0.889 177.372 176.600 -0.197 0.000 1.010 224 E CA 0.729 57.033 56.400 -0.160 0.000 0.856 224 E CB 0.138 29.709 29.700 -0.215 0.000 0.795 224 E HN 0.498 nan 8.360 nan 0.000 0.504 225 G N 1.555 110.238 108.800 -0.196 0.000 2.160 225 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.244 225 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.244 225 G C 0.237 174.984 174.900 -0.254 0.000 1.022 225 G CA 0.280 45.276 45.100 -0.173 0.000 0.741 225 G HN 0.181 nan 8.290 nan 0.000 0.508 226 L N 0.494 121.426 121.223 -0.485 0.000 2.464 226 L HA 0.357 4.697 4.340 -0.000 0.000 0.264 226 L C -1.378 175.332 176.870 -0.267 0.000 1.199 226 L CA -1.921 52.499 54.840 -0.700 0.000 0.818 226 L CB 0.268 41.233 42.059 -1.823 0.000 1.102 226 L HN -0.054 nan 8.230 nan 0.000 0.473 227 P HA 0.047 nan 4.420 nan 0.000 0.264 227 P C -0.648 176.884 177.300 0.387 0.000 1.193 227 P CA -0.032 63.161 63.100 0.155 0.000 0.763 227 P CB 0.511 32.288 31.700 0.128 0.000 0.810 228 T N -0.106 114.584 114.554 0.226 0.000 2.883 228 T HA 0.583 4.933 4.350 -0.000 0.000 0.296 228 T C -0.871 173.856 174.700 0.045 0.000 1.117 228 T CA -0.843 61.356 62.100 0.166 0.000 1.006 228 T CB 1.803 70.773 68.868 0.169 0.000 1.191 228 T HN 0.115 nan 8.240 nan 0.000 0.508 229 E N 1.724 121.911 120.200 -0.021 0.000 2.256 229 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 229 E C -2.497 174.046 176.600 -0.095 0.000 0.892 229 E CA -2.222 54.141 56.400 -0.062 0.000 0.775 229 E CB 2.235 31.876 29.700 -0.097 0.000 1.207 229 E HN 0.545 nan 8.360 nan 0.000 0.420 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 230 P CB 0.000 31.676 31.700 -0.040 0.000 0.726