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 2p9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLHP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 E N 4.836 125.098 120.200 0.104 0.000 2.265 2 E HA 0.480 4.826 4.350 -0.006 0.000 0.272 2 E C -1.520 175.170 176.600 0.150 0.000 1.067 2 E CA 0.085 56.552 56.400 0.111 0.000 0.900 2 E CB 0.477 30.277 29.700 0.166 0.000 1.017 2 E HN 0.732 nan 8.360 nan 0.000 0.431 3 L N 5.139 126.407 121.223 0.074 0.000 2.385 3 L HA 0.427 4.763 4.340 -0.006 0.000 0.273 3 L C -1.143 175.723 176.870 -0.006 0.000 0.990 3 L CA -1.002 53.893 54.840 0.093 0.000 0.821 3 L CB 1.340 43.409 42.059 0.016 0.000 1.279 3 L HN 0.583 nan 8.230 nan 0.000 0.412 4 W N 4.426 125.688 121.300 -0.063 0.000 2.294 4 W HA 0.557 5.216 4.660 -0.003 0.000 0.314 4 W C -0.860 175.551 176.519 -0.180 0.000 1.044 4 W CA -0.307 56.972 57.345 -0.109 0.000 1.284 4 W CB 1.113 30.496 29.460 -0.128 0.000 1.231 4 W HN 0.150 nan 8.180 nan 0.000 0.419 5 L N 4.365 125.568 121.223 -0.034 0.000 2.282 5 L HA 0.525 4.861 4.340 -0.006 0.000 0.288 5 L C -0.114 176.692 176.870 -0.105 0.000 1.033 5 L CA -0.651 54.136 54.840 -0.090 0.000 0.807 5 L CB 1.040 43.049 42.059 -0.083 0.000 1.209 5 L HN 0.057 nan 8.230 nan 0.000 0.423 6 V N 3.738 123.537 119.914 -0.193 0.000 2.417 6 V HA 0.467 4.584 4.120 -0.006 0.000 0.291 6 V C 0.148 176.194 176.094 -0.080 0.000 1.024 6 V CA -0.829 61.376 62.300 -0.158 0.000 0.861 6 V CB 1.645 33.266 31.823 -0.337 0.000 0.985 6 V HN 0.673 nan 8.190 nan 0.000 0.436 7 R N 3.463 123.926 120.500 -0.062 0.000 2.265 7 R HA 0.329 4.665 4.340 -0.006 0.000 0.314 7 R C 0.234 176.467 176.300 -0.113 0.000 1.053 7 R CA -0.604 55.419 56.100 -0.128 0.000 0.931 7 R CB 0.493 30.707 30.300 -0.142 0.000 1.024 7 R HN 1.000 nan 8.270 nan 0.000 0.457 8 H N 1.816 120.882 119.070 -0.007 0.000 2.964 8 H HA 0.170 4.722 4.556 -0.006 0.000 0.368 8 H C 0.572 175.923 175.328 0.038 0.000 1.212 8 H CA 0.065 56.122 56.048 0.015 0.000 1.421 8 H CB 0.212 29.940 29.762 -0.056 0.000 1.385 8 H HN 0.731 nan 8.280 nan 0.000 0.614 9 G N 0.435 109.381 108.800 0.243 0.000 2.699 9 G HA2 0.184 4.140 3.960 -0.006 0.000 0.246 9 G HA3 0.184 4.140 3.960 -0.006 0.000 0.246 9 G C -0.545 174.506 174.900 0.253 0.000 1.219 9 G CA -0.364 44.840 45.100 0.172 0.000 0.866 9 G HN 0.973 nan 8.290 nan 0.000 0.572 10 E N -1.148 119.142 120.200 0.151 0.000 2.404 10 E HA 0.408 4.754 4.350 -0.006 0.000 0.261 10 E C 0.420 177.102 176.600 0.136 0.000 1.074 10 E CA -0.191 56.301 56.400 0.154 0.000 0.917 10 E CB 0.594 30.353 29.700 0.099 0.000 0.965 10 E HN 0.496 nan 8.360 nan 0.000 0.433 11 T N -0.618 114.022 114.554 0.143 0.000 2.807 11 T HA 0.293 4.640 4.350 -0.006 0.000 0.277 11 T C 1.046 175.806 174.700 0.100 0.000 1.006 11 T CA -0.970 61.174 62.100 0.074 0.000 1.006 11 T CB 0.529 69.412 68.868 0.025 0.000 1.274 11 T HN 0.483 nan 8.240 nan 0.000 0.569 12 L N -1.030 120.234 121.223 0.068 0.000 2.141 12 L HA 0.038 4.374 4.340 -0.006 0.000 0.209 12 L C 2.111 179.170 176.870 0.315 0.000 1.094 12 L CA 1.061 55.990 54.840 0.148 0.000 0.763 12 L CB -0.365 41.767 42.059 0.122 0.000 0.908 12 L HN 0.658 nan 8.230 nan 0.000 0.437 13 W N 0.222 121.556 121.300 0.056 0.000 2.825 13 W HA -0.085 4.572 4.660 -0.005 0.000 0.243 13 W C 2.272 178.824 176.519 0.055 0.000 1.293 13 W CA 0.488 57.866 57.345 0.055 0.000 1.403 13 W CB -1.114 28.383 29.460 0.063 0.000 1.134 13 W HN 0.297 nan 8.180 nan 0.000 0.666 14 N N 1.345 120.203 118.700 0.264 0.000 2.173 14 N HA -0.162 4.575 4.740 -0.006 0.000 0.184 14 N C 2.023 177.598 175.510 0.108 0.000 1.025 14 N CA 2.057 55.205 53.050 0.163 0.000 0.852 14 N CB -0.241 38.328 38.487 0.138 0.000 0.998 14 N HN 0.222 nan 8.380 nan 0.000 0.427 15 R N 0.075 120.642 120.500 0.112 0.000 2.115 15 R HA 0.090 4.427 4.340 -0.006 0.000 0.226 15 R C 1.406 177.749 176.300 0.071 0.000 1.100 15 R CA 1.192 57.338 56.100 0.077 0.000 0.980 15 R CB -0.421 29.924 30.300 0.075 0.000 0.875 15 R HN 0.298 nan 8.270 nan 0.000 0.445 16 E N 0.675 120.934 120.200 0.098 0.000 2.358 16 E HA 0.026 4.373 4.350 -0.006 0.000 0.195 16 E C 0.409 177.008 176.600 -0.000 0.000 1.010 16 E CA 0.442 56.873 56.400 0.051 0.000 0.856 16 E CB 0.168 29.907 29.700 0.066 0.000 0.795 16 E HN 0.656 nan 8.360 nan 0.000 0.504 17 G N 2.263 111.076 108.800 0.021 0.000 2.298 17 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.287 17 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.287 17 G C -0.251 174.622 174.900 -0.045 0.000 1.075 17 G CA 0.252 45.355 45.100 0.005 0.000 0.960 17 G HN 0.103 nan 8.290 nan 0.000 0.502 18 R N -0.924 119.497 120.500 -0.131 0.000 2.664 18 R HA 0.573 4.910 4.340 -0.006 0.000 0.286 18 R C 0.751 176.933 176.300 -0.195 0.000 0.967 18 R CA -1.069 54.825 56.100 -0.343 0.000 0.933 18 R CB 1.317 31.024 30.300 -0.988 0.000 1.146 18 R HN 0.217 nan 8.270 nan 0.000 0.468 19 L N 3.661 124.707 121.223 -0.294 0.000 2.562 19 L HA 0.045 4.382 4.340 -0.006 0.000 0.271 19 L C -0.369 176.487 176.870 -0.023 0.000 1.167 19 L CA -0.022 54.573 54.840 -0.408 0.000 0.917 19 L CB 0.096 41.571 42.059 -0.973 0.000 1.187 19 L HN 0.290 nan 8.230 nan 0.000 0.482 20 L N 4.349 125.752 121.223 0.299 0.000 2.318 20 L HA 0.591 4.928 4.340 -0.006 0.000 0.277 20 L C 0.260 177.507 176.870 0.630 0.000 1.008 20 L CA 0.311 55.505 54.840 0.591 0.000 0.846 20 L CB 1.140 43.530 42.059 0.552 0.000 1.220 20 L HN 0.526 nan 8.230 nan 0.000 0.423 21 G N 3.039 112.233 108.800 0.656 0.000 2.560 21 G HA2 0.039 3.996 3.960 -0.006 0.000 0.212 21 G HA3 0.039 3.996 3.960 -0.006 0.000 0.212 21 G C -0.088 175.060 174.900 0.414 0.000 2.038 21 G CA 0.047 45.422 45.100 0.458 0.000 0.728 21 G HN 0.582 nan 8.290 nan 0.000 0.784 22 W N 2.229 123.566 121.300 0.062 0.000 3.256 22 W HA 0.366 5.023 4.660 -0.005 0.000 0.269 22 W C 0.640 177.138 176.519 -0.035 0.000 1.310 22 W CA -0.664 56.636 57.345 -0.075 0.000 1.673 22 W CB -0.885 28.419 29.460 -0.260 0.000 1.115 22 W HN -0.042 nan 8.180 nan 0.000 0.686 23 T N 1.475 116.178 114.554 0.248 0.000 2.829 23 T HA -0.085 4.261 4.350 -0.006 0.000 0.293 23 T C -0.046 174.631 174.700 -0.038 0.000 0.970 23 T CA 0.287 62.440 62.100 0.087 0.000 1.168 23 T CB 0.541 69.436 68.868 0.046 0.000 0.911 23 T HN -0.176 nan 8.240 nan 0.000 0.535 24 D N 4.264 124.622 120.400 -0.071 0.000 2.619 24 D HA 0.193 4.830 4.640 -0.006 0.000 0.224 24 D C 0.070 176.275 176.300 -0.159 0.000 1.133 24 D CA -0.144 53.793 54.000 -0.104 0.000 1.017 24 D CB -0.351 40.397 40.800 -0.086 0.000 1.077 24 D HN 0.432 nan 8.370 nan 0.000 0.503 25 L N 2.721 123.810 121.223 -0.224 0.000 2.417 25 L HA 0.396 4.733 4.340 -0.006 0.000 0.268 25 L C -1.687 175.074 176.870 -0.182 0.000 1.158 25 L CA -1.547 53.135 54.840 -0.264 0.000 0.819 25 L CB 0.917 42.735 42.059 -0.401 0.000 1.112 25 L HN 0.175 nan 8.230 nan 0.000 0.458 26 P HA 0.276 nan 4.420 nan 0.000 0.280 26 P C -0.816 176.432 177.300 -0.087 0.000 1.272 26 P CA -0.678 62.358 63.100 -0.106 0.000 0.819 26 P CB 1.210 32.860 31.700 -0.083 0.000 1.122 27 L N 0.546 121.733 121.223 -0.060 0.000 2.464 27 L HA 0.228 4.565 4.340 -0.006 0.000 0.264 27 L C 1.634 178.498 176.870 -0.011 0.000 1.199 27 L CA -0.161 54.666 54.840 -0.021 0.000 0.818 27 L CB 0.136 42.192 42.059 -0.004 0.000 1.102 27 L HN 0.505 nan 8.230 nan 0.000 0.473 28 T N -1.405 113.157 114.554 0.013 0.000 2.824 28 T HA 0.373 4.720 4.350 -0.006 0.000 0.277 28 T C 1.132 175.841 174.700 0.015 0.000 0.975 28 T CA -0.189 61.920 62.100 0.015 0.000 0.966 28 T CB 1.306 70.193 68.868 0.031 0.000 1.054 28 T HN 0.623 nan 8.240 nan 0.000 0.533 29 A N 0.177 123.005 122.820 0.014 0.000 1.908 29 A HA -0.095 4.221 4.320 -0.006 0.000 0.218 29 A C 2.262 179.857 177.584 0.019 0.000 1.181 29 A CA 2.096 54.141 52.037 0.013 0.000 0.627 29 A CB -1.266 17.741 19.000 0.012 0.000 0.818 29 A HN 0.957 nan 8.150 nan 0.000 0.445 30 E N 0.098 120.313 120.200 0.025 0.000 2.106 30 E HA -0.031 4.316 4.350 -0.006 0.000 0.192 30 E C 1.958 178.581 176.600 0.038 0.000 0.984 30 E CA 1.449 57.867 56.400 0.030 0.000 0.806 30 E CB -0.840 28.880 29.700 0.033 0.000 0.750 30 E HN 0.405 nan 8.360 nan 0.000 0.458 31 G N 0.507 109.333 108.800 0.043 0.000 2.418 31 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.217 31 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.217 31 G C 1.398 176.327 174.900 0.048 0.000 1.158 31 G CA 0.831 45.965 45.100 0.057 0.000 0.771 31 G HN 0.362 nan 8.290 nan 0.000 0.545 32 E N 0.567 120.785 120.200 0.030 0.000 2.150 32 E HA 0.001 4.348 4.350 -0.006 0.000 0.193 32 E C 2.911 179.526 176.600 0.025 0.000 0.985 32 E CA 0.602 57.014 56.400 0.020 0.000 0.814 32 E CB -0.136 29.568 29.700 0.006 0.000 0.752 32 E HN 0.423 nan 8.360 nan 0.000 0.466 33 A N 1.555 124.391 122.820 0.026 0.000 1.877 33 A HA -0.249 4.068 4.320 -0.006 0.000 0.216 33 A C 2.086 179.692 177.584 0.037 0.000 1.186 33 A CA 1.337 53.390 52.037 0.027 0.000 0.620 33 A CB -0.443 18.572 19.000 0.025 0.000 0.822 33 A HN 0.166 nan 8.150 nan 0.000 0.443 34 Q N -0.570 119.257 119.800 0.044 0.000 2.135 34 Q HA -0.138 4.199 4.340 -0.006 0.000 0.204 34 Q C 2.413 178.454 176.000 0.068 0.000 0.981 34 Q CA 1.417 57.252 55.803 0.054 0.000 0.856 34 Q CB -0.414 28.359 28.738 0.058 0.000 0.902 34 Q HN 0.692 nan 8.270 nan 0.000 0.425 35 A N 1.381 124.242 122.820 0.068 0.000 1.877 35 A HA -0.192 4.125 4.320 -0.006 0.000 0.216 35 A C 2.021 179.650 177.584 0.075 0.000 1.186 35 A CA 1.234 53.319 52.037 0.080 0.000 0.620 35 A CB -0.404 18.627 19.000 0.052 0.000 0.822 35 A HN 0.205 nan 8.150 nan 0.000 0.443 36 R N -0.682 119.847 120.500 0.049 0.000 2.091 36 R HA -0.109 4.227 4.340 -0.006 0.000 0.238 36 R C 2.359 178.689 176.300 0.050 0.000 1.136 36 R CA 1.515 57.639 56.100 0.039 0.000 0.959 36 R CB -0.332 29.982 30.300 0.023 0.000 0.856 36 R HN 0.476 nan 8.270 nan 0.000 0.437 37 R N 0.571 121.102 120.500 0.053 0.000 2.152 37 R HA -0.076 4.261 4.340 -0.006 0.000 0.232 37 R C 2.230 178.574 176.300 0.073 0.000 1.117 37 R CA 0.896 57.029 56.100 0.054 0.000 0.981 37 R CB -0.267 30.063 30.300 0.049 0.000 0.870 37 R HN 0.253 nan 8.270 nan 0.000 0.451 38 L N 0.816 122.100 121.223 0.101 0.000 2.201 38 L HA -0.081 4.256 4.340 -0.006 0.000 0.212 38 L C 1.174 178.134 176.870 0.150 0.000 1.105 38 L CA 0.736 55.659 54.840 0.139 0.000 0.775 38 L CB -0.233 41.946 42.059 0.199 0.000 0.913 38 L HN 0.042 nan 8.230 nan 0.000 0.440 39 K N 0.407 120.880 120.400 0.122 0.000 2.436 39 K HA 0.157 4.473 4.320 -0.006 0.000 0.282 39 K C 0.962 177.589 176.600 0.046 0.000 1.044 39 K CA 0.841 57.181 56.287 0.089 0.000 1.028 39 K CB 0.256 32.778 32.500 0.038 0.000 0.919 39 K HN 0.228 nan 8.250 nan 0.000 0.474 40 G N 2.531 111.348 108.800 0.028 0.000 2.213 40 G HA2 -0.302 3.655 3.960 -0.006 0.000 0.236 40 G HA3 -0.302 3.655 3.960 -0.006 0.000 0.236 40 G C 0.584 175.489 174.900 0.008 0.000 0.991 40 G CA 0.237 45.338 45.100 0.001 0.000 0.629 40 G HN 0.739 nan 8.290 nan 0.000 0.517 41 A N -0.429 122.412 122.820 0.034 0.000 2.288 41 A HA 0.764 5.081 4.320 -0.006 0.000 0.216 41 A C 0.862 178.431 177.584 -0.024 0.000 1.199 41 A CA 0.468 52.524 52.037 0.031 0.000 0.891 41 A CB 0.244 19.285 19.000 0.070 0.000 0.923 41 A HN 0.557 nan 8.150 nan 0.000 0.500 42 L N 1.698 122.905 121.223 -0.026 0.000 2.325 42 L HA 0.405 4.742 4.340 -0.006 0.000 0.278 42 L C -2.174 174.572 176.870 -0.207 0.000 1.023 42 L CA -2.245 52.492 54.840 -0.171 0.000 0.811 42 L CB 1.650 43.743 42.059 0.057 0.000 1.249 42 L HN 0.100 nan 8.230 nan 0.000 0.431 43 P HA 0.005 nan 4.420 nan 0.000 0.272 43 P C -0.503 176.757 177.300 -0.067 0.000 1.223 43 P CA -0.379 62.514 63.100 -0.344 0.000 0.784 43 P CB 1.186 32.540 31.700 -0.577 0.000 0.923 44 S N 2.255 117.926 115.700 -0.048 0.000 3.072 44 S HA 0.323 4.790 4.470 -0.006 0.000 0.306 44 S C -0.114 174.515 174.600 0.050 0.000 1.207 44 S CA -0.492 57.706 58.200 -0.003 0.000 1.008 44 S CB -1.585 61.570 63.200 -0.075 0.000 1.390 44 S HN 0.269 nan 8.310 nan 0.000 0.523 45 L N 4.130 125.446 121.223 0.156 0.000 2.309 45 L HA 0.599 4.935 4.340 -0.006 0.000 0.261 45 L C -2.257 174.714 176.870 0.168 0.000 1.021 45 L CA -2.890 52.022 54.840 0.119 0.000 0.823 45 L CB 1.792 43.898 42.059 0.077 0.000 1.366 45 L HN 0.298 nan 8.230 nan 0.000 0.423 46 P HA 0.136 nan 4.420 nan 0.000 0.267 46 P C -1.268 176.008 177.300 -0.039 0.000 1.200 46 P CA 0.007 63.121 63.100 0.023 0.000 0.772 46 P CB 0.651 32.383 31.700 0.053 0.000 0.855 47 A N 2.697 125.391 122.820 -0.210 0.000 2.365 47 A HA 0.781 5.097 4.320 -0.006 0.000 0.318 47 A C -1.203 176.059 177.584 -0.537 0.000 1.091 47 A CA -0.420 51.512 52.037 -0.174 0.000 0.763 47 A CB 0.663 19.720 19.000 0.096 0.000 1.248 47 A HN 0.374 nan 8.150 nan 0.000 0.442 48 F N 0.572 120.647 119.950 0.208 0.000 2.577 48 F HA 0.782 5.306 4.527 -0.005 0.000 0.318 48 F C 0.620 176.567 175.800 0.245 0.000 1.065 48 F CA -0.402 57.761 58.000 0.271 0.000 0.929 48 F CB 2.604 41.821 39.000 0.360 0.000 1.237 48 F HN 0.557 nan 8.300 nan 0.000 0.468 49 S N 0.472 116.392 115.700 0.367 0.000 2.556 49 S HA 0.509 4.976 4.470 -0.006 0.000 0.271 49 S C -0.834 173.848 174.600 0.136 0.000 1.135 49 S CA -0.658 57.688 58.200 0.244 0.000 0.858 49 S CB 1.594 64.902 63.200 0.180 0.000 1.114 49 S HN 0.780 nan 8.310 nan 0.000 0.468 50 S N 1.218 116.977 115.700 0.098 0.000 2.568 50 S HA 0.099 4.565 4.470 -0.006 0.000 0.282 50 S C 0.959 175.579 174.600 0.034 0.000 1.338 50 S CA 0.412 58.660 58.200 0.080 0.000 1.045 50 S CB 0.225 63.577 63.200 0.252 0.000 0.873 50 S HN 0.785 nan 8.310 nan 0.000 0.516 51 D N 3.529 123.910 120.400 -0.032 0.000 2.349 51 D HA -0.001 4.635 4.640 -0.006 0.000 0.224 51 D C 0.542 176.794 176.300 -0.080 0.000 1.029 51 D CA 0.066 54.024 54.000 -0.070 0.000 0.879 51 D CB -0.358 40.373 40.800 -0.114 0.000 0.906 51 D HN 0.453 nan 8.370 nan 0.000 0.528 52 L N 0.879 122.072 121.223 -0.050 0.000 2.456 52 L HA 0.002 4.339 4.340 -0.006 0.000 0.272 52 L C 1.780 178.617 176.870 -0.055 0.000 1.189 52 L CA -0.740 54.066 54.840 -0.055 0.000 0.846 52 L CB 0.901 42.967 42.059 0.013 0.000 1.111 52 L HN -0.078 nan 8.230 nan 0.000 0.475 53 L N 3.931 125.105 121.223 -0.082 0.000 2.010 53 L HA -0.271 4.066 4.340 -0.006 0.000 0.219 53 L C 2.834 179.640 176.870 -0.106 0.000 1.077 53 L CA 2.125 56.910 54.840 -0.090 0.000 0.773 53 L CB -0.577 41.426 42.059 -0.093 0.000 0.892 53 L HN 0.765 nan 8.230 nan 0.000 0.436 54 R N -0.613 119.798 120.500 -0.149 0.000 2.127 54 R HA -0.103 4.234 4.340 -0.006 0.000 0.238 54 R C 1.987 178.187 176.300 -0.166 0.000 1.134 54 R CA 1.408 57.382 56.100 -0.211 0.000 0.975 54 R CB -1.007 29.030 30.300 -0.439 0.000 0.865 54 R HN 0.447 nan 8.270 nan 0.000 0.447 55 A N 1.764 124.497 122.820 -0.145 0.000 1.874 55 A HA 0.009 4.326 4.320 -0.006 0.000 0.214 55 A C 2.235 179.776 177.584 -0.072 0.000 1.189 55 A CA 0.660 52.656 52.037 -0.068 0.000 0.615 55 A CB -0.285 18.663 19.000 -0.087 0.000 0.830 55 A HN 0.258 nan 8.150 nan 0.000 0.443 56 R N -0.856 119.595 120.500 -0.083 0.000 2.091 56 R HA -0.165 4.172 4.340 -0.006 0.000 0.238 56 R C 2.419 178.632 176.300 -0.146 0.000 1.136 56 R CA 1.719 57.752 56.100 -0.111 0.000 0.959 56 R CB -0.289 29.960 30.300 -0.084 0.000 0.856 56 R HN 0.410 nan 8.270 nan 0.000 0.437 57 R N 0.614 121.046 120.500 -0.113 0.000 2.092 57 R HA -0.059 4.277 4.340 -0.006 0.000 0.231 57 R C 1.931 178.162 176.300 -0.115 0.000 1.119 57 R CA 1.936 57.976 56.100 -0.101 0.000 0.970 57 R CB -0.736 29.520 30.300 -0.074 0.000 0.864 57 R HN 0.088 nan 8.270 nan 0.000 0.440 58 T N 0.224 114.712 114.554 -0.109 0.000 2.746 58 T HA -0.068 4.279 4.350 -0.006 0.000 0.267 58 T C 1.745 176.255 174.700 -0.318 0.000 1.039 58 T CA 1.442 63.491 62.100 -0.085 0.000 1.142 58 T CB -0.451 68.458 68.868 0.068 0.000 0.866 58 T HN 0.423 nan 8.240 nan 0.000 0.444 59 A N 1.399 123.807 122.820 -0.687 0.000 1.877 59 A HA -0.151 4.166 4.320 -0.006 0.000 0.216 59 A C 2.212 179.504 177.584 -0.487 0.000 1.186 59 A CA 1.998 53.240 52.037 -1.325 0.000 0.620 59 A CB -0.659 17.630 19.000 -1.185 0.000 0.822 59 A HN 0.639 nan 8.150 nan 0.000 0.443 60 E N -0.011 120.023 120.200 -0.276 0.000 2.038 60 E HA -0.184 4.163 4.350 -0.006 0.000 0.195 60 E C 1.873 178.420 176.600 -0.088 0.000 1.000 60 E CA 1.345 57.663 56.400 -0.137 0.000 0.803 60 E CB -0.271 29.364 29.700 -0.108 0.000 0.750 60 E HN 0.601 nan 8.360 nan 0.000 0.448 61 L N 0.268 121.442 121.223 -0.081 0.000 2.275 61 L HA -0.082 4.255 4.340 -0.006 0.000 0.215 61 L C 2.361 179.235 176.870 0.007 0.000 1.119 61 L CA 0.735 55.555 54.840 -0.033 0.000 0.790 61 L CB -0.262 41.785 42.059 -0.020 0.000 0.919 61 L HN 0.222 nan 8.230 nan 0.000 0.443 62 A N -0.518 122.323 122.820 0.034 0.000 2.251 62 A HA 0.325 4.642 4.320 -0.006 0.000 0.209 62 A C 1.686 179.379 177.584 0.183 0.000 1.187 62 A CA 0.719 52.867 52.037 0.185 0.000 0.823 62 A CB -0.244 18.974 19.000 0.363 0.000 0.846 62 A HN 0.495 nan 8.150 nan 0.000 0.486 63 G N -2.222 106.597 108.800 0.032 0.000 2.141 63 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.231 63 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.231 63 G C -0.122 174.592 174.900 -0.311 0.000 0.984 63 G CA 0.115 45.123 45.100 -0.152 0.000 0.660 63 G HN 0.307 nan 8.290 nan 0.000 0.525 64 F N 0.575 120.460 119.950 -0.108 0.000 2.541 64 F HA 0.747 5.273 4.527 -0.003 0.000 0.331 64 F C 0.803 176.526 175.800 -0.129 0.000 1.057 64 F CA -0.868 57.077 58.000 -0.091 0.000 0.975 64 F CB 2.326 41.310 39.000 -0.028 0.000 1.246 64 F HN -0.062 nan 8.300 nan 0.000 0.484 65 S N 2.239 118.003 115.700 0.106 0.000 2.158 65 S HA 0.320 4.786 4.470 -0.006 0.000 0.160 65 S C -2.592 172.017 174.600 0.015 0.000 1.693 65 S CA -0.960 57.248 58.200 0.014 0.000 1.251 65 S CB 0.083 63.272 63.200 -0.018 0.000 1.153 65 S HN 0.291 nan 8.310 nan 0.000 0.439 66 P HA 0.288 nan 4.420 nan 0.000 0.276 66 P C -0.473 176.810 177.300 -0.027 0.000 1.244 66 P CA -0.682 62.410 63.100 -0.013 0.000 0.801 66 P CB 0.782 32.517 31.700 0.060 0.000 1.006 67 R N 1.994 122.465 120.500 -0.049 0.000 2.234 67 R HA 0.318 4.654 4.340 -0.006 0.000 0.324 67 R C -0.125 176.270 176.300 0.157 0.000 1.054 67 R CA -0.544 55.596 56.100 0.065 0.000 0.912 67 R CB -0.070 30.333 30.300 0.171 0.000 1.030 67 R HN 0.455 nan 8.270 nan 0.000 0.455 68 L N 5.065 126.285 121.223 -0.006 0.000 2.410 68 L HA 0.201 4.537 4.340 -0.006 0.000 0.273 68 L C 0.170 176.916 176.870 -0.208 0.000 1.152 68 L CA 0.121 54.939 54.840 -0.036 0.000 0.855 68 L CB 0.513 42.529 42.059 -0.072 0.000 1.129 68 L HN 0.522 nan 8.230 nan 0.000 0.463 69 H N 3.613 122.694 119.070 0.017 0.000 2.924 69 H HA 0.209 4.761 4.556 -0.006 0.000 0.333 69 H C -1.944 173.286 175.328 -0.163 0.000 0.979 69 H CA -1.565 54.446 56.048 -0.063 0.000 1.326 69 H CB 2.340 32.010 29.762 -0.154 0.000 1.600 69 H HN 0.318 nan 8.280 nan 0.000 0.520 70 P HA -0.096 nan 4.420 nan 0.000 0.222 70 P C 0.907 178.131 177.300 -0.127 0.000 1.147 70 P CA 0.949 63.960 63.100 -0.147 0.000 0.790 70 P CB 0.539 32.141 31.700 -0.163 0.000 0.780 71 E N -0.784 119.343 120.200 -0.120 0.000 2.333 71 E HA -0.079 4.267 4.350 -0.006 0.000 0.198 71 E C 1.372 177.790 176.600 -0.304 0.000 1.007 71 E CA 0.721 57.012 56.400 -0.183 0.000 0.845 71 E CB -0.692 28.893 29.700 -0.193 0.000 0.766 71 E HN 0.286 nan 8.360 nan 0.000 0.507 72 L N 0.469 121.481 121.223 -0.352 0.000 2.611 72 L HA 0.138 4.475 4.340 -0.006 0.000 0.229 72 L C 0.599 177.520 176.870 0.084 0.000 1.137 72 L CA -0.184 54.523 54.840 -0.223 0.000 0.901 72 L CB 0.112 42.018 42.059 -0.255 0.000 1.098 72 L HN -0.045 nan 8.230 nan 0.000 0.456 73 R N 0.646 121.174 120.500 0.047 0.000 2.738 73 R HA 0.067 4.403 4.340 -0.006 0.000 0.268 73 R C 0.391 176.768 176.300 0.127 0.000 1.062 73 R CA -0.347 55.767 56.100 0.023 0.000 1.158 73 R CB 0.585 30.768 30.300 -0.195 0.000 1.046 73 R HN -0.059 nan 8.270 nan 0.000 0.493 74 E N 1.482 121.522 120.200 -0.268 0.000 2.410 74 E HA 0.003 4.349 4.350 -0.006 0.000 0.255 74 E C -0.273 176.297 176.600 -0.050 0.000 1.194 74 E CA -0.152 56.176 56.400 -0.120 0.000 0.955 74 E CB 0.460 29.990 29.700 -0.282 0.000 0.988 74 E HN 0.427 nan 8.360 nan 0.000 0.461 75 I N 2.157 122.336 120.570 -0.651 0.000 2.813 75 I HA -0.031 4.136 4.170 -0.006 0.000 0.287 75 I C -0.137 175.523 176.117 -0.762 0.000 1.196 75 I CA -0.129 60.617 61.300 -0.924 0.000 1.421 75 I CB 0.380 37.485 38.000 -1.491 0.000 1.365 75 I HN 0.576 nan 8.210 nan 0.000 0.591 76 H N 7.478 125.990 119.070 -0.929 0.000 2.782 76 H HA 0.179 4.732 4.556 -0.005 0.000 0.285 76 H C -0.126 174.765 175.328 -0.728 0.000 1.093 76 H CA -0.445 54.850 56.048 -1.254 0.000 1.410 76 H CB 0.339 28.988 29.762 -1.855 0.000 1.439 76 H HN 0.495 nan 8.280 nan 0.000 0.469 77 F N 3.465 123.294 119.950 -0.200 0.000 2.802 77 F HA 0.096 4.620 4.527 -0.006 0.000 0.300 77 F C 2.109 177.683 175.800 -0.378 0.000 1.168 77 F CA 0.848 58.734 58.000 -0.190 0.000 1.433 77 F CB -0.436 38.556 39.000 -0.014 0.000 1.115 77 F HN 0.884 nan 8.300 nan 0.000 0.582 78 G N 1.091 109.526 108.800 -0.609 0.000 2.611 78 G HA2 -0.393 3.564 3.960 -0.006 0.000 0.301 78 G HA3 -0.393 3.564 3.960 -0.006 0.000 0.301 78 G C 1.420 176.231 174.900 -0.149 0.000 1.233 78 G CA 0.628 45.406 45.100 -0.537 0.000 0.993 78 G HN 0.554 nan 8.290 nan 0.000 0.553 79 A N -0.575 122.161 122.820 -0.140 0.000 2.125 79 A HA 0.310 4.626 4.320 -0.006 0.000 0.219 79 A C 2.422 179.967 177.584 -0.064 0.000 1.156 79 A CA 1.960 53.954 52.037 -0.072 0.000 0.671 79 A CB -0.322 18.631 19.000 -0.078 0.000 0.794 79 A HN 0.856 nan 8.150 nan 0.000 0.459 80 L N -0.148 121.023 121.223 -0.087 0.000 2.591 80 L HA 0.052 4.388 4.340 -0.006 0.000 0.228 80 L C 0.191 177.020 176.870 -0.069 0.000 1.133 80 L CA -0.239 54.535 54.840 -0.110 0.000 0.880 80 L CB -0.297 41.661 42.059 -0.169 0.000 1.033 80 L HN 0.235 nan 8.230 nan 0.000 0.450 81 E N 1.106 121.349 120.200 0.072 0.000 2.465 81 E HA 0.047 4.393 4.350 -0.006 0.000 0.260 81 E C 1.176 177.810 176.600 0.055 0.000 0.980 81 E CA 1.010 57.519 56.400 0.181 0.000 0.927 81 E CB 0.750 30.631 29.700 0.303 0.000 0.934 81 E HN 0.361 nan 8.360 nan 0.000 0.459 82 G N 2.363 111.104 108.800 -0.099 0.000 2.179 82 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.260 82 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.260 82 G C 0.511 175.075 174.900 -0.560 0.000 0.977 82 G CA 0.277 44.968 45.100 -0.683 0.000 0.641 82 G HN 0.803 nan 8.290 nan 0.000 0.533 83 A N 0.335 122.945 122.820 -0.349 0.000 2.477 83 A HA 0.644 4.961 4.320 -0.006 0.000 0.246 83 A C 0.777 178.192 177.584 -0.282 0.000 1.078 83 A CA -0.062 51.810 52.037 -0.275 0.000 0.770 83 A CB 0.301 19.168 19.000 -0.221 0.000 1.011 83 A HN 0.875 nan 8.150 nan 0.000 0.494 84 L N 3.149 124.241 121.223 -0.218 0.000 2.410 84 L HA -0.036 4.300 4.340 -0.006 0.000 0.273 84 L C 1.476 178.300 176.870 -0.076 0.000 1.152 84 L CA -0.226 54.527 54.840 -0.146 0.000 0.855 84 L CB 0.654 42.646 42.059 -0.112 0.000 1.129 84 L HN 1.052 nan 8.230 nan 0.000 0.463 85 W N 3.999 125.201 121.300 -0.164 0.000 2.335 85 W HA -0.223 4.434 4.660 -0.005 0.000 0.311 85 W C 1.827 178.300 176.519 -0.077 0.000 1.213 85 W CA 2.034 59.305 57.345 -0.123 0.000 1.274 85 W CB 0.081 29.479 29.460 -0.103 0.000 1.148 85 W HN 0.887 nan 8.180 nan 0.000 0.498 86 E N -0.050 120.186 120.200 0.061 0.000 2.108 86 E HA -0.302 4.044 4.350 -0.006 0.000 0.203 86 E C 1.646 178.164 176.600 -0.138 0.000 1.022 86 E CA 2.902 59.295 56.400 -0.011 0.000 0.823 86 E CB -0.479 29.244 29.700 0.039 0.000 0.744 86 E HN 0.226 nan 8.360 nan 0.000 0.456 87 T N -1.050 113.421 114.554 -0.138 0.000 3.186 87 T HA 0.218 4.565 4.350 -0.006 0.000 0.257 87 T C 0.345 174.947 174.700 -0.162 0.000 1.029 87 T CA -0.541 61.480 62.100 -0.131 0.000 0.916 87 T CB 0.095 68.910 68.868 -0.089 0.000 1.041 87 T HN 0.006 nan 8.240 nan 0.000 0.562 88 L N 3.042 124.104 121.223 -0.268 0.000 2.416 88 L HA 0.298 4.634 4.340 -0.006 0.000 0.272 88 L C 0.377 177.140 176.870 -0.179 0.000 1.161 88 L CA -0.220 54.473 54.840 -0.244 0.000 0.845 88 L CB 0.395 42.177 42.059 -0.462 0.000 1.119 88 L HN 0.246 nan 8.230 nan 0.000 0.464 89 D N 6.122 126.506 120.400 -0.027 0.000 2.525 89 D HA -0.052 4.584 4.640 -0.006 0.000 0.235 89 D C -1.720 174.511 176.300 -0.115 0.000 1.137 89 D CA -0.853 53.105 54.000 -0.069 0.000 0.868 89 D CB 1.534 42.277 40.800 -0.094 0.000 1.180 89 D HN 0.422 nan 8.370 nan 0.000 0.465 90 P HA -0.154 nan 4.420 nan 0.000 0.217 90 P C 1.185 178.431 177.300 -0.089 0.000 1.148 90 P CA 1.350 64.383 63.100 -0.111 0.000 0.834 90 P CB 0.191 31.842 31.700 -0.082 0.000 0.783 91 R N -2.241 118.183 120.500 -0.126 0.000 2.092 91 R HA -0.130 4.207 4.340 -0.006 0.000 0.231 91 R C 2.217 178.496 176.300 -0.035 0.000 1.119 91 R CA 1.231 57.258 56.100 -0.123 0.000 0.970 91 R CB -0.644 29.516 30.300 -0.233 0.000 0.864 91 R HN 0.265 nan 8.270 nan 0.000 0.440 92 Y N 0.879 121.176 120.300 -0.006 0.000 2.263 92 Y HA -0.060 4.487 4.550 -0.005 0.000 0.292 92 Y C 2.101 177.957 175.900 -0.073 0.000 1.130 92 Y CA 0.747 58.881 58.100 0.058 0.000 1.179 92 Y CB -0.172 38.324 38.460 0.061 0.000 0.998 92 Y HN -0.092 nan 8.280 nan 0.000 0.532 93 K N 0.192 120.549 120.400 -0.071 0.000 2.032 93 K HA -0.254 4.062 4.320 -0.006 0.000 0.209 93 K C 2.093 178.733 176.600 0.067 0.000 1.048 93 K CA 1.793 57.930 56.287 -0.251 0.000 0.927 93 K CB -0.205 32.061 32.500 -0.390 0.000 0.712 93 K HN 0.393 nan 8.250 nan 0.000 0.441 94 E N 0.652 120.889 120.200 0.062 0.000 2.072 94 E HA -0.176 4.171 4.350 -0.006 0.000 0.191 94 E C 1.919 178.599 176.600 0.135 0.000 0.985 94 E CA 0.969 57.431 56.400 0.102 0.000 0.801 94 E CB -0.023 29.715 29.700 0.064 0.000 0.750 94 E HN 0.292 nan 8.360 nan 0.000 0.452 95 A N 1.051 123.960 122.820 0.148 0.000 1.902 95 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 95 A C 2.188 179.838 177.584 0.110 0.000 1.181 95 A CA 1.155 53.297 52.037 0.175 0.000 0.623 95 A CB -0.556 18.638 19.000 0.325 0.000 0.818 95 A HN 0.323 nan 8.150 nan 0.000 0.443 96 L N -0.907 120.351 121.223 0.058 0.000 2.131 96 L HA -0.065 4.272 4.340 -0.006 0.000 0.206 96 L C 2.487 179.510 176.870 0.255 0.000 1.087 96 L CA 0.578 55.452 54.840 0.055 0.000 0.767 96 L CB -0.397 41.710 42.059 0.081 0.000 0.917 96 L HN 0.356 nan 8.230 nan 0.000 0.441 97 L N -0.505 120.882 121.223 0.274 0.000 2.056 97 L HA -0.151 4.185 4.340 -0.006 0.000 0.207 97 L C 2.484 179.478 176.870 0.206 0.000 1.078 97 L CA 1.275 56.256 54.840 0.234 0.000 0.749 97 L CB -0.341 41.854 42.059 0.227 0.000 0.901 97 L HN 0.199 nan 8.230 nan 0.000 0.433 98 R N -0.984 119.638 120.500 0.203 0.000 2.310 98 R HA -0.011 4.326 4.340 -0.006 0.000 0.202 98 R C 0.044 176.524 176.300 0.300 0.000 0.933 98 R CA -0.154 56.064 56.100 0.197 0.000 1.054 98 R CB 0.072 30.462 30.300 0.149 0.000 0.985 98 R HN 0.061 nan 8.270 nan 0.000 0.489 99 F N 2.147 122.153 119.950 0.093 0.000 3.027 99 F HA -0.322 4.202 4.527 -0.006 0.000 0.276 99 F C -0.266 175.613 175.800 0.133 0.000 0.967 99 F CA 1.111 59.175 58.000 0.106 0.000 0.929 99 F CB -1.098 37.972 39.000 0.115 0.000 0.873 99 F HN 0.256 nan 8.300 nan 0.000 0.787 100 Q N -0.585 119.288 119.800 0.121 0.000 2.578 100 Q HA 0.570 4.907 4.340 -0.006 0.000 0.284 100 Q C 0.336 176.416 176.000 0.134 0.000 0.960 100 Q CA -0.785 55.083 55.803 0.109 0.000 0.809 100 Q CB 1.636 30.455 28.738 0.136 0.000 1.462 100 Q HN 1.067 nan 8.270 nan 0.000 0.392 101 G N 1.066 109.940 108.800 0.122 0.000 2.350 101 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.298 101 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.298 101 G C -1.007 174.030 174.900 0.229 0.000 1.037 101 G CA 0.633 45.816 45.100 0.138 0.000 1.074 101 G HN 0.595 nan 8.290 nan 0.000 0.511 102 F N 1.138 121.113 119.950 0.042 0.000 2.460 102 F HA 0.667 5.191 4.527 -0.006 0.000 0.341 102 F C -0.168 175.683 175.800 0.084 0.000 1.130 102 F CA -1.514 56.536 58.000 0.083 0.000 0.962 102 F CB 1.425 40.439 39.000 0.022 0.000 1.171 102 F HN 0.247 nan 8.300 nan 0.000 0.436 103 H N 7.322 126.100 119.070 -0.485 0.000 2.699 103 H HA 0.322 4.875 4.556 -0.005 0.000 0.256 103 H C -2.653 172.367 175.328 -0.513 0.000 1.376 103 H CA -2.180 53.574 56.048 -0.489 0.000 1.549 103 H CB 1.114 30.747 29.762 -0.215 0.000 1.686 103 H HN 0.418 nan 8.280 nan 0.000 0.550 104 P HA 0.119 nan 4.420 nan 0.000 0.268 104 P C -2.799 174.303 177.300 -0.331 0.000 1.205 104 P CA -1.336 61.459 63.100 -0.509 0.000 0.771 104 P CB 0.859 32.188 31.700 -0.618 0.000 0.858 105 P HA 0.036 nan 4.420 nan 0.000 0.265 105 P C 1.112 178.276 177.300 -0.227 0.000 1.193 105 P CA 1.235 64.204 63.100 -0.220 0.000 0.765 105 P CB -0.103 31.516 31.700 -0.134 0.000 0.823 106 G N 1.777 110.449 108.800 -0.213 0.000 2.168 106 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.263 106 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.263 106 G C 0.569 175.247 174.900 -0.370 0.000 0.977 106 G CA 0.109 45.090 45.100 -0.198 0.000 0.659 106 G HN 0.896 nan 8.290 nan 0.000 0.533 107 G N -1.148 107.402 108.800 -0.416 0.000 3.217 107 G HA2 0.672 4.628 3.960 -0.006 0.000 0.213 107 G HA3 0.672 4.628 3.960 -0.006 0.000 0.213 107 G C -0.660 174.038 174.900 -0.335 0.000 1.294 107 G CA 0.197 44.899 45.100 -0.664 0.000 0.987 107 G HN 0.508 nan 8.290 nan 0.000 0.584 108 E N -0.204 119.756 120.200 -0.399 0.000 2.183 108 E HA 0.485 4.832 4.350 -0.006 0.000 0.271 108 E C 0.210 176.579 176.600 -0.386 0.000 0.919 108 E CA -0.596 55.620 56.400 -0.307 0.000 0.781 108 E CB 1.389 30.929 29.700 -0.267 0.000 1.140 108 E HN 0.530 nan 8.360 nan 0.000 0.402 109 S N 3.606 118.937 115.700 -0.616 0.000 2.603 109 S HA 0.135 4.601 4.470 -0.006 0.000 0.268 109 S C 1.261 175.747 174.600 -0.190 0.000 1.317 109 S CA -0.661 57.199 58.200 -0.566 0.000 1.012 109 S CB 0.913 63.648 63.200 -0.775 0.000 0.926 109 S HN 0.723 nan 8.310 nan 0.000 0.539 110 L N 1.736 122.931 121.223 -0.047 0.000 2.131 110 L HA -0.119 4.218 4.340 -0.006 0.000 0.210 110 L C 2.950 179.818 176.870 -0.003 0.000 1.092 110 L CA 1.539 56.366 54.840 -0.023 0.000 0.759 110 L CB -0.667 41.314 42.059 -0.131 0.000 0.903 110 L HN 1.004 nan 8.230 nan 0.000 0.435 111 S N -0.458 115.226 115.700 -0.027 0.000 2.383 111 S HA -0.117 4.349 4.470 -0.006 0.000 0.227 111 S C 2.084 176.677 174.600 -0.013 0.000 1.026 111 S CA 0.747 58.947 58.200 0.001 0.000 0.981 111 S CB -0.337 62.867 63.200 0.006 0.000 0.818 111 S HN 0.357 nan 8.310 nan 0.000 0.472 112 A N 1.054 123.845 122.820 -0.049 0.000 1.968 112 A HA 0.158 4.475 4.320 -0.006 0.000 0.217 112 A C 1.896 179.487 177.584 0.011 0.000 1.169 112 A CA 1.124 53.140 52.037 -0.035 0.000 0.638 112 A CB -0.941 18.008 19.000 -0.085 0.000 0.812 112 A HN 0.564 nan 8.150 nan 0.000 0.446 113 F N 0.862 120.725 119.950 -0.145 0.000 2.113 113 F HA -0.165 4.358 4.527 -0.006 0.000 0.297 113 F C 2.332 178.009 175.800 -0.204 0.000 1.103 113 F CA 2.134 60.046 58.000 -0.147 0.000 1.248 113 F CB -0.634 38.264 39.000 -0.169 0.000 0.999 113 F HN 0.307 nan 8.300 nan 0.000 0.475 114 Q N -0.027 119.563 119.800 -0.351 0.000 2.084 114 Q HA -0.264 4.073 4.340 -0.006 0.000 0.202 114 Q C 2.262 177.933 176.000 -0.549 0.000 0.978 114 Q CA 1.990 57.391 55.803 -0.671 0.000 0.844 114 Q CB -0.392 28.236 28.738 -0.184 0.000 0.898 114 Q HN 0.638 nan 8.270 nan 0.000 0.426 115 E N 0.937 121.039 120.200 -0.162 0.000 2.085 115 E HA -0.272 4.074 4.350 -0.006 0.000 0.194 115 E C 2.050 178.613 176.600 -0.063 0.000 0.994 115 E CA 1.298 57.686 56.400 -0.021 0.000 0.801 115 E CB -0.010 29.704 29.700 0.024 0.000 0.743 115 E HN 0.190 nan 8.360 nan 0.000 0.453 116 R N 0.058 120.488 120.500 -0.117 0.000 2.073 116 R HA -0.135 4.202 4.340 -0.006 0.000 0.234 116 R C 2.193 178.411 176.300 -0.137 0.000 1.134 116 R CA 1.727 57.782 56.100 -0.076 0.000 0.952 116 R CB -0.346 29.939 30.300 -0.025 0.000 0.850 116 R HN 0.128 nan 8.270 nan 0.000 0.433 117 V N 0.703 120.380 119.914 -0.395 0.000 2.270 117 V HA -0.206 3.910 4.120 -0.006 0.000 0.245 117 V C 2.147 178.125 176.094 -0.193 0.000 1.043 117 V CA 1.778 63.819 62.300 -0.432 0.000 1.014 117 V CB -0.624 30.679 31.823 -0.866 0.000 0.645 117 V HN 0.244 nan 8.190 nan 0.000 0.447 118 F N 0.400 120.303 119.950 -0.078 0.000 2.234 118 F HA -0.047 4.476 4.527 -0.006 0.000 0.299 118 F C 2.483 178.315 175.800 0.052 0.000 1.087 118 F CA 1.325 59.339 58.000 0.022 0.000 1.340 118 F CB -0.913 38.179 39.000 0.153 0.000 1.031 118 F HN 0.049 nan 8.300 nan 0.000 0.500 119 R N -0.373 120.240 120.500 0.189 0.000 2.092 119 R HA -0.188 4.148 4.340 -0.006 0.000 0.231 119 R C 2.301 178.643 176.300 0.070 0.000 1.119 119 R CA 1.261 57.435 56.100 0.123 0.000 0.970 119 R CB -0.647 29.709 30.300 0.093 0.000 0.864 119 R HN 0.250 nan 8.270 nan 0.000 0.440 120 F N 1.242 121.147 119.950 -0.076 0.000 2.102 120 F HA -0.124 4.400 4.527 -0.006 0.000 0.298 120 F C 1.714 177.400 175.800 -0.190 0.000 1.105 120 F CA 1.431 59.335 58.000 -0.160 0.000 1.239 120 F CB -0.207 38.672 39.000 -0.201 0.000 0.991 120 F HN -0.031 nan 8.300 nan 0.000 0.474 121 L N 0.064 121.188 121.223 -0.164 0.000 2.083 121 L HA -0.194 4.143 4.340 -0.006 0.000 0.209 121 L C 2.555 179.320 176.870 -0.174 0.000 1.083 121 L CA 1.581 56.230 54.840 -0.317 0.000 0.752 121 L CB -0.932 40.807 42.059 -0.534 0.000 0.899 121 L HN 0.205 nan 8.230 nan 0.000 0.433 122 E N 0.906 121.107 120.200 0.002 0.000 2.153 122 E HA -0.186 4.161 4.350 -0.006 0.000 0.194 122 E C 2.007 178.561 176.600 -0.077 0.000 0.988 122 E CA 1.344 57.780 56.400 0.060 0.000 0.811 122 E CB -0.022 29.735 29.700 0.096 0.000 0.746 122 E HN 0.478 nan 8.360 nan 0.000 0.466 123 G N 0.606 109.276 108.800 -0.217 0.000 2.650 123 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.214 123 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.214 123 G C 0.821 175.522 174.900 -0.333 0.000 1.136 123 G CA -0.240 44.700 45.100 -0.268 0.000 0.789 123 G HN 0.113 nan 8.290 nan 0.000 0.536 124 L N 1.261 122.249 121.223 -0.391 0.000 2.325 124 L HA 0.243 4.579 4.340 -0.006 0.000 0.284 124 L C 0.906 177.692 176.870 -0.139 0.000 1.089 124 L CA -0.547 54.087 54.840 -0.343 0.000 0.836 124 L CB 1.192 43.020 42.059 -0.385 0.000 1.184 124 L HN -0.071 nan 8.230 nan 0.000 0.444 125 K N 2.565 122.911 120.400 -0.091 0.000 2.404 125 K HA 0.391 4.707 4.320 -0.006 0.000 0.194 125 K C 0.159 176.765 176.600 0.010 0.000 1.023 125 K CA 0.090 56.360 56.287 -0.028 0.000 1.094 125 K CB 0.796 33.284 32.500 -0.019 0.000 0.841 125 K HN 0.614 nan 8.250 nan 0.000 0.523 126 A N 1.384 124.219 122.820 0.026 0.000 2.606 126 A HA 0.577 4.894 4.320 -0.006 0.000 0.293 126 A C -2.898 174.741 177.584 0.092 0.000 1.082 126 A CA -1.423 50.651 52.037 0.062 0.000 0.685 126 A CB 0.993 20.038 19.000 0.075 0.000 1.284 126 A HN -0.161 nan 8.150 nan 0.000 0.408 127 P HA 0.376 nan 4.420 nan 0.000 0.264 127 P C -0.236 177.171 177.300 0.179 0.000 1.179 127 P CA 0.905 64.094 63.100 0.148 0.000 0.763 127 P CB 0.710 32.501 31.700 0.152 0.000 0.806 128 A N 2.117 125.064 122.820 0.212 0.000 2.610 128 A HA 0.600 4.917 4.320 -0.006 0.000 0.291 128 A C -1.429 176.275 177.584 0.201 0.000 1.086 128 A CA -0.514 51.669 52.037 0.243 0.000 0.677 128 A CB 1.047 20.296 19.000 0.414 0.000 1.278 128 A HN 0.260 nan 8.150 nan 0.000 0.414 129 V N 1.085 121.055 119.914 0.094 0.000 2.435 129 V HA 0.520 4.636 4.120 -0.006 0.000 0.290 129 V C -0.614 175.409 176.094 -0.118 0.000 1.030 129 V CA -0.267 61.963 62.300 -0.117 0.000 0.881 129 V CB 1.173 32.709 31.823 -0.479 0.000 0.983 129 V HN 0.634 nan 8.190 nan 0.000 0.445 130 L N 5.153 126.269 121.223 -0.178 0.000 2.319 130 L HA 0.551 4.888 4.340 -0.006 0.000 0.281 130 L C -1.006 175.690 176.870 -0.291 0.000 1.005 130 L CA -0.273 54.527 54.840 -0.066 0.000 0.828 130 L CB 1.275 43.365 42.059 0.052 0.000 1.227 130 L HN 0.445 nan 8.230 nan 0.000 0.415 131 F N 2.036 121.977 119.950 -0.016 0.000 2.421 131 F HA 0.475 4.998 4.527 -0.007 0.000 0.358 131 F C 0.828 176.592 175.800 -0.060 0.000 1.115 131 F CA 0.203 58.170 58.000 -0.056 0.000 1.160 131 F CB 1.495 40.450 39.000 -0.074 0.000 1.123 131 F HN 0.475 nan 8.300 nan 0.000 0.508 132 T N 1.969 116.527 114.554 0.007 0.000 2.589 132 T HA 0.424 4.770 4.350 -0.006 0.000 0.261 132 T C -1.087 173.477 174.700 -0.227 0.000 0.936 132 T CA -0.488 61.575 62.100 -0.062 0.000 1.202 132 T CB 0.708 69.603 68.868 0.044 0.000 1.576 132 T HN 0.497 nan 8.240 nan 0.000 0.464 133 H N -1.105 118.061 119.070 0.160 0.000 2.771 133 H HA 0.401 4.954 4.556 -0.005 0.000 0.367 133 H C 1.283 176.659 175.328 0.081 0.000 1.172 133 H CA -0.157 55.988 56.048 0.161 0.000 1.186 133 H CB 1.575 31.496 29.762 0.265 0.000 1.790 133 H HN 0.830 nan 8.280 nan 0.000 0.556 134 G N 0.502 109.391 108.800 0.149 0.000 2.469 134 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.219 134 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.219 134 G C 1.594 176.596 174.900 0.171 0.000 1.150 134 G CA 0.948 46.106 45.100 0.096 0.000 0.763 134 G HN 0.672 nan 8.290 nan 0.000 0.561 135 G N -0.016 108.941 108.800 0.262 0.000 2.422 135 G HA2 -0.054 3.903 3.960 -0.006 0.000 0.218 135 G HA3 -0.054 3.903 3.960 -0.006 0.000 0.218 135 G C 1.724 176.960 174.900 0.561 0.000 1.140 135 G CA 1.106 46.424 45.100 0.363 0.000 0.775 135 G HN 0.352 nan 8.290 nan 0.000 0.545 136 V N 0.481 120.682 119.914 0.479 0.000 2.323 136 V HA -0.127 3.990 4.120 -0.006 0.000 0.244 136 V C 2.981 179.143 176.094 0.114 0.000 1.041 136 V CA 1.290 63.758 62.300 0.281 0.000 1.025 136 V CB -0.220 31.723 31.823 0.199 0.000 0.656 136 V HN 0.238 nan 8.190 nan 0.000 0.451 137 V N 0.120 120.091 119.914 0.096 0.000 2.343 137 V HA -0.261 3.855 4.120 -0.006 0.000 0.247 137 V C 2.551 178.652 176.094 0.012 0.000 1.051 137 V CA 2.360 64.674 62.300 0.023 0.000 1.036 137 V CB -0.805 31.018 31.823 -0.000 0.000 0.654 137 V HN 0.478 nan 8.190 nan 0.000 0.451 138 R N 0.160 120.672 120.500 0.021 0.000 2.081 138 R HA -0.149 4.188 4.340 -0.006 0.000 0.235 138 R C 2.329 178.518 176.300 -0.186 0.000 1.131 138 R CA 1.559 57.595 56.100 -0.107 0.000 0.960 138 R CB -0.426 29.786 30.300 -0.147 0.000 0.856 138 R HN 0.491 nan 8.270 nan 0.000 0.436 139 A N 0.178 123.008 122.820 0.018 0.000 1.908 139 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 139 A C 2.238 179.981 177.584 0.265 0.000 1.181 139 A CA 1.649 53.788 52.037 0.169 0.000 0.627 139 A CB -0.537 18.565 19.000 0.171 0.000 0.818 139 A HN 0.232 nan 8.150 nan 0.000 0.445 140 V N 0.008 120.030 119.914 0.180 0.000 2.307 140 V HA -0.227 3.890 4.120 -0.006 0.000 0.245 140 V C 2.579 178.787 176.094 0.189 0.000 1.045 140 V CA 1.861 64.291 62.300 0.217 0.000 1.024 140 V CB -0.731 31.091 31.823 -0.002 0.000 0.651 140 V HN 0.569 nan 8.190 nan 0.000 0.449 141 L N -0.528 120.734 121.223 0.064 0.000 2.012 141 L HA -0.215 4.121 4.340 -0.006 0.000 0.210 141 L C 2.805 179.684 176.870 0.013 0.000 1.073 141 L CA 1.820 56.673 54.840 0.022 0.000 0.748 141 L CB -0.637 41.403 42.059 -0.033 0.000 0.891 141 L HN 0.244 nan 8.230 nan 0.000 0.431 142 R N -0.176 120.304 120.500 -0.032 0.000 2.096 142 R HA -0.134 4.202 4.340 -0.006 0.000 0.235 142 R C 2.310 178.639 176.300 0.048 0.000 1.127 142 R CA 1.300 57.377 56.100 -0.039 0.000 0.968 142 R CB -0.456 29.744 30.300 -0.166 0.000 0.861 142 R HN 0.361 nan 8.270 nan 0.000 0.440 143 A N 0.742 123.640 122.820 0.130 0.000 2.121 143 A HA -0.030 4.286 4.320 -0.006 0.000 0.218 143 A C 1.733 179.325 177.584 0.012 0.000 1.154 143 A CA 0.866 52.960 52.037 0.095 0.000 0.679 143 A CB -0.118 18.953 19.000 0.118 0.000 0.795 143 A HN 0.185 nan 8.150 nan 0.000 0.458 144 L N -1.135 120.117 121.223 0.048 0.000 2.741 144 L HA 0.272 4.609 4.340 -0.006 0.000 0.237 144 L C 1.419 178.278 176.870 -0.019 0.000 1.178 144 L CA 0.383 55.221 54.840 -0.003 0.000 0.973 144 L CB -0.115 41.971 42.059 0.046 0.000 1.255 144 L HN 0.514 nan 8.230 nan 0.000 0.498 145 G N 0.391 109.183 108.800 -0.013 0.000 2.143 145 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.248 145 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.248 145 G C 0.012 174.902 174.900 -0.018 0.000 0.991 145 G CA 0.017 45.107 45.100 -0.017 0.000 0.689 145 G HN 0.486 nan 8.290 nan 0.000 0.522 146 E N 0.340 120.529 120.200 -0.019 0.000 2.266 146 E HA 0.507 4.853 4.350 -0.006 0.000 0.268 146 E C -0.550 176.024 176.600 -0.042 0.000 0.879 146 E CA -0.573 55.811 56.400 -0.028 0.000 0.762 146 E CB 1.429 31.112 29.700 -0.028 0.000 1.199 146 E HN 0.415 nan 8.360 nan 0.000 0.422 147 D N 0.190 120.563 120.400 -0.045 0.000 2.569 147 D HA 0.716 5.353 4.640 -0.006 0.000 0.266 147 D C 0.068 176.332 176.300 -0.061 0.000 1.164 147 D CA -0.663 53.300 54.000 -0.061 0.000 1.071 147 D CB 1.110 41.882 40.800 -0.047 0.000 1.183 147 D HN 0.626 nan 8.370 nan 0.000 0.613 148 G N -1.059 107.699 108.800 -0.070 0.000 2.784 148 G HA2 0.186 4.143 3.960 -0.006 0.000 0.686 148 G HA3 0.186 4.143 3.960 -0.006 0.000 0.686 148 G C -0.708 174.150 174.900 -0.070 0.000 1.156 148 G CA -0.540 44.522 45.100 -0.064 0.000 0.757 148 G HN 1.066 nan 8.290 nan 0.000 0.642 149 L N 0.972 122.155 121.223 -0.068 0.000 2.297 149 L HA 0.764 5.101 4.340 -0.006 0.000 0.277 149 L C 1.047 177.887 176.870 -0.050 0.000 1.040 149 L CA -1.268 53.537 54.840 -0.059 0.000 0.867 149 L CB 0.859 42.878 42.059 -0.065 0.000 1.244 149 L HN 1.336 nan 8.230 nan 0.000 0.433 150 V N 1.688 121.576 119.914 -0.045 0.000 2.872 150 V HA 0.124 4.241 4.120 -0.006 0.000 0.302 150 V C -1.735 174.336 176.094 -0.039 0.000 1.166 150 V CA -0.786 61.491 62.300 -0.039 0.000 1.298 150 V CB -0.631 31.169 31.823 -0.038 0.000 0.894 150 V HN 0.755 nan 8.190 nan 0.000 0.509 151 P HA 0.295 nan 4.420 nan 0.000 0.270 151 P C -2.762 174.520 177.300 -0.030 0.000 1.223 151 P CA -1.533 61.553 63.100 -0.024 0.000 0.785 151 P CB -0.301 31.392 31.700 -0.011 0.000 0.923 152 P HA 0.049 nan 4.420 nan 0.000 0.265 152 P C 0.965 178.266 177.300 0.001 0.000 1.193 152 P CA 1.327 64.406 63.100 -0.035 0.000 0.765 152 P CB -0.203 31.501 31.700 0.007 0.000 0.823 153 G N 1.450 110.255 108.800 0.008 0.000 2.153 153 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.252 153 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.252 153 G C 0.288 175.216 174.900 0.047 0.000 0.994 153 G CA 0.396 45.526 45.100 0.050 0.000 0.698 153 G HN 0.799 nan 8.290 nan 0.000 0.521 154 S N -1.014 114.698 115.700 0.021 0.000 2.739 154 S HA 0.981 5.448 4.470 -0.006 0.000 0.306 154 S C 0.018 174.630 174.600 0.021 0.000 1.115 154 S CA 0.395 58.611 58.200 0.026 0.000 0.985 154 S CB 2.716 65.922 63.200 0.009 0.000 1.133 154 S HN 1.968 nan 8.310 nan 0.000 0.541 155 A N 0.044 122.887 122.820 0.037 0.000 2.527 155 A HA 0.854 5.171 4.320 -0.006 0.000 0.293 155 A C -0.735 176.844 177.584 -0.008 0.000 1.117 155 A CA -0.497 51.561 52.037 0.034 0.000 0.723 155 A CB 1.495 20.574 19.000 0.131 0.000 1.313 155 A HN 2.027 nan 8.150 nan 0.000 0.411 156 V N -2.039 117.833 119.914 -0.069 0.000 2.668 156 V HA 0.877 4.994 4.120 -0.006 0.000 0.304 156 V C -0.164 175.732 176.094 -0.331 0.000 1.071 156 V CA -0.301 61.899 62.300 -0.167 0.000 0.894 156 V CB 0.911 32.664 31.823 -0.117 0.000 1.008 156 V HN 1.973 nan 8.190 nan 0.000 0.425 157 A N 4.606 127.067 122.820 -0.599 0.000 2.292 157 A HA 0.948 5.265 4.320 -0.006 0.000 0.319 157 A C -0.079 177.229 177.584 -0.461 0.000 1.206 157 A CA -0.166 51.329 52.037 -0.903 0.000 0.835 157 A CB 1.332 19.276 19.000 -1.759 0.000 1.164 157 A HN 2.289 nan 8.150 nan 0.000 0.505 158 V N -0.208 119.525 119.914 -0.302 0.000 2.914 158 V HA 0.651 4.768 4.120 -0.006 0.000 0.314 158 V C -0.752 175.322 176.094 -0.034 0.000 1.084 158 V CA -0.877 61.357 62.300 -0.109 0.000 0.963 158 V CB 2.057 33.890 31.823 0.017 0.000 1.025 158 V HN 0.728 nan 8.190 nan 0.000 0.432 159 D N 4.049 124.448 120.400 -0.001 0.000 2.494 159 D HA 0.133 4.769 4.640 -0.006 0.000 0.217 159 D C -0.246 176.104 176.300 0.084 0.000 1.153 159 D CA -0.400 53.620 54.000 0.033 0.000 0.954 159 D CB 0.205 40.996 40.800 -0.013 0.000 1.034 159 D HN 0.746 nan 8.370 nan 0.000 0.518 160 W N 5.360 126.619 121.300 -0.069 0.000 2.216 160 W HA 0.213 4.869 4.660 -0.006 0.000 0.326 160 W C -2.135 174.343 176.519 -0.069 0.000 1.319 160 W CA -1.695 55.608 57.345 -0.070 0.000 1.213 160 W CB 1.379 30.806 29.460 -0.055 0.000 1.171 160 W HN 0.334 nan 8.180 nan 0.000 0.557 161 P HA 0.288 nan 4.420 nan 0.000 0.228 161 P C 0.041 176.919 177.300 -0.703 0.000 1.873 161 P CA 0.011 62.227 63.100 -1.473 0.000 1.033 161 P CB 0.380 30.957 31.700 -1.873 0.000 1.707 162 R N 0.720 121.017 120.500 -0.338 0.000 2.167 162 R HA 0.259 4.596 4.340 -0.006 0.000 0.195 162 R C 0.719 176.937 176.300 -0.137 0.000 1.027 162 R CA 0.474 56.442 56.100 -0.220 0.000 1.114 162 R CB 0.431 30.638 30.300 -0.154 0.000 1.075 162 R HN 0.252 nan 8.270 nan 0.000 0.538 163 R N -0.911 119.542 120.500 -0.079 0.000 2.712 163 R HA 0.365 4.701 4.340 -0.006 0.000 0.272 163 R C -1.330 174.952 176.300 -0.030 0.000 1.032 163 R CA -0.862 55.207 56.100 -0.051 0.000 0.874 163 R CB 1.139 31.405 30.300 -0.056 0.000 1.256 163 R HN -0.213 nan 8.270 nan 0.000 0.468 164 V N 2.654 122.547 119.914 -0.037 0.000 2.649 164 V HA 0.162 4.279 4.120 -0.006 0.000 0.292 164 V C 0.989 177.033 176.094 -0.084 0.000 1.055 164 V CA -0.274 61.991 62.300 -0.058 0.000 1.023 164 V CB 1.168 32.958 31.823 -0.055 0.000 0.992 164 V HN 0.669 nan 8.190 nan 0.000 0.480 165 L N 4.408 125.551 121.223 -0.134 0.000 2.349 165 L HA 0.404 4.741 4.340 -0.006 0.000 0.200 165 L C 0.321 177.104 176.870 -0.145 0.000 1.064 165 L CA 0.727 55.483 54.840 -0.140 0.000 0.821 165 L CB 0.609 42.557 42.059 -0.185 0.000 1.027 165 L HN 0.493 nan 8.230 nan 0.000 0.476 166 V N -0.176 119.613 119.914 -0.208 0.000 3.098 166 V HA 0.406 4.523 4.120 -0.006 0.000 0.294 166 V C -1.561 174.434 176.094 -0.166 0.000 1.351 166 V CA -0.640 61.564 62.300 -0.160 0.000 0.999 166 V CB 2.502 34.242 31.823 -0.138 0.000 1.104 166 V HN 0.140 nan 8.190 nan 0.000 0.438 167 R N 4.222 124.668 120.500 -0.089 0.000 2.387 167 R HA 0.677 5.014 4.340 -0.006 0.000 0.314 167 R C -1.474 174.815 176.300 -0.019 0.000 0.958 167 R CA -0.751 55.311 56.100 -0.063 0.000 0.846 167 R CB 1.950 32.222 30.300 -0.046 0.000 1.147 167 R HN 0.514 nan 8.270 nan 0.000 0.447 168 L N 2.383 123.612 121.223 0.010 0.000 2.343 168 L HA 0.659 4.995 4.340 -0.006 0.000 0.278 168 L C -1.224 175.676 176.870 0.050 0.000 0.996 168 L CA -0.275 54.599 54.840 0.057 0.000 0.831 168 L CB 1.713 43.854 42.059 0.137 0.000 1.232 168 L HN 0.774 nan 8.230 nan 0.000 0.413 169 A N 6.077 128.921 122.820 0.040 0.000 2.371 169 A HA 0.836 5.152 4.320 -0.006 0.000 0.311 169 A C -1.395 176.212 177.584 0.038 0.000 1.068 169 A CA -0.561 51.496 52.037 0.033 0.000 0.744 169 A CB 1.071 20.082 19.000 0.018 0.000 1.239 169 A HN 0.707 nan 8.150 nan 0.000 0.435 170 L N 1.608 122.855 121.223 0.040 0.000 2.322 170 L HA 0.580 4.917 4.340 -0.006 0.000 0.269 170 L C -0.571 176.317 176.870 0.031 0.000 1.012 170 L CA -0.991 53.872 54.840 0.039 0.000 0.815 170 L CB 1.915 44.002 42.059 0.047 0.000 1.295 170 L HN 0.667 nan 8.230 nan 0.000 0.438 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.812 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683