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 2p77_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE MAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 55.357 55.300 0.096 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 E N 4.678 124.934 120.200 0.093 0.000 2.415 2 E HA 0.352 4.702 4.350 -0.000 0.000 0.260 2 E C -1.732 174.933 176.600 0.108 0.000 1.016 2 E CA 0.274 56.725 56.400 0.086 0.000 0.924 2 E CB 0.603 30.382 29.700 0.132 0.000 0.961 2 E HN 0.567 nan 8.360 nan 0.000 0.459 3 L N 5.155 126.397 121.223 0.031 0.000 2.410 3 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 3 L C -1.177 175.652 176.870 -0.069 0.000 0.983 3 L CA -0.965 53.896 54.840 0.036 0.000 0.822 3 L CB 1.363 43.401 42.059 -0.035 0.000 1.285 3 L HN 0.615 nan 8.230 nan 0.000 0.409 4 W N 4.311 125.563 121.300 -0.079 0.000 2.314 4 W HA 0.450 5.110 4.660 -0.000 0.000 0.310 4 W C -0.624 175.781 176.519 -0.190 0.000 1.075 4 W CA -0.381 56.891 57.345 -0.123 0.000 1.253 4 W CB 1.191 30.559 29.460 -0.152 0.000 1.238 4 W HN 0.102 nan 8.180 nan 0.000 0.440 5 L N 5.472 126.674 121.223 -0.035 0.000 2.257 5 L HA 0.404 4.744 4.340 -0.000 0.000 0.290 5 L C -0.263 176.560 176.870 -0.077 0.000 1.044 5 L CA -0.755 54.036 54.840 -0.081 0.000 0.810 5 L CB 0.529 42.536 42.059 -0.086 0.000 1.193 5 L HN 0.065 nan 8.230 nan 0.000 0.425 6 V N 4.913 124.731 119.914 -0.160 0.000 2.384 6 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 6 V C 0.451 176.497 176.094 -0.081 0.000 1.020 6 V CA -0.847 61.365 62.300 -0.145 0.000 0.850 6 V CB 2.056 33.658 31.823 -0.368 0.000 0.987 6 V HN 0.677 nan 8.190 nan 0.000 0.436 7 R N 3.499 123.961 120.500 -0.062 0.000 2.234 7 R HA 0.324 4.664 4.340 -0.000 0.000 0.324 7 R C 0.222 176.452 176.300 -0.116 0.000 1.054 7 R CA -0.639 55.381 56.100 -0.135 0.000 0.912 7 R CB 0.496 30.710 30.300 -0.143 0.000 1.030 7 R HN 1.003 nan 8.270 nan 0.000 0.455 8 H N 1.925 120.983 119.070 -0.021 0.000 2.913 8 H HA 0.166 4.722 4.556 -0.000 0.000 0.365 8 H C 0.530 175.872 175.328 0.023 0.000 1.155 8 H CA 0.042 56.090 56.048 -0.001 0.000 1.417 8 H CB 0.234 29.943 29.762 -0.088 0.000 1.386 8 H HN 0.724 nan 8.280 nan 0.000 0.614 9 G N 0.819 109.776 108.800 0.262 0.000 2.664 9 G HA2 0.158 4.118 3.960 -0.000 0.000 0.242 9 G HA3 0.158 4.118 3.960 -0.000 0.000 0.242 9 G C -0.455 174.612 174.900 0.279 0.000 1.225 9 G CA -0.291 44.922 45.100 0.189 0.000 0.849 9 G HN 1.000 nan 8.290 nan 0.000 0.581 10 E N -1.149 119.148 120.200 0.162 0.000 2.404 10 E HA 0.414 4.764 4.350 -0.000 0.000 0.261 10 E C 0.396 177.070 176.600 0.123 0.000 1.074 10 E CA -0.138 56.357 56.400 0.157 0.000 0.917 10 E CB 0.611 30.371 29.700 0.100 0.000 0.965 10 E HN 0.506 nan 8.360 nan 0.000 0.433 11 T N -0.633 113.997 114.554 0.127 0.000 2.883 11 T HA 0.291 4.641 4.350 -0.000 0.000 0.284 11 T C 1.088 175.840 174.700 0.087 0.000 1.041 11 T CA -0.979 61.154 62.100 0.056 0.000 1.007 11 T CB 0.552 69.423 68.868 0.004 0.000 1.220 11 T HN 0.491 nan 8.240 nan 0.000 0.552 12 L N -0.990 120.264 121.223 0.051 0.000 2.131 12 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 12 L C 2.025 179.076 176.870 0.301 0.000 1.092 12 L CA 1.178 56.096 54.840 0.130 0.000 0.759 12 L CB -0.386 41.731 42.059 0.097 0.000 0.903 12 L HN 0.660 nan 8.230 nan 0.000 0.435 13 W N 0.214 121.545 121.300 0.052 0.000 2.961 13 W HA -0.064 4.596 4.660 -0.000 0.000 0.240 13 W C 2.255 178.804 176.519 0.050 0.000 1.305 13 W CA 0.390 57.765 57.345 0.051 0.000 1.465 13 W CB -1.086 28.410 29.460 0.059 0.000 1.135 13 W HN 0.296 nan 8.180 nan 0.000 0.688 14 N N 1.387 120.240 118.700 0.256 0.000 2.173 14 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 14 N C 2.006 177.578 175.510 0.104 0.000 1.025 14 N CA 1.963 55.107 53.050 0.157 0.000 0.852 14 N CB -0.243 38.325 38.487 0.135 0.000 0.998 14 N HN 0.213 nan 8.380 nan 0.000 0.427 15 R N 0.090 120.655 120.500 0.108 0.000 2.148 15 R HA 0.098 4.438 4.340 -0.000 0.000 0.223 15 R C 1.281 177.624 176.300 0.072 0.000 1.088 15 R CA 1.173 57.318 56.100 0.076 0.000 0.985 15 R CB -0.400 29.944 30.300 0.073 0.000 0.880 15 R HN 0.295 nan 8.270 nan 0.000 0.451 16 E N 0.728 120.988 120.200 0.101 0.000 2.435 16 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 16 E C 0.370 176.975 176.600 0.010 0.000 1.029 16 E CA 0.358 56.795 56.400 0.062 0.000 0.865 16 E CB 0.228 29.984 29.700 0.094 0.000 0.833 16 E HN 0.647 nan 8.360 nan 0.000 0.510 17 G N 2.390 111.207 108.800 0.028 0.000 2.314 17 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 17 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 17 G C -0.240 174.640 174.900 -0.033 0.000 1.059 17 G CA 0.358 45.465 45.100 0.011 0.000 0.982 17 G HN 0.125 nan 8.290 nan 0.000 0.505 18 R N -0.995 119.438 120.500 -0.112 0.000 2.637 18 R HA 0.578 4.918 4.340 -0.000 0.000 0.291 18 R C 0.673 176.857 176.300 -0.194 0.000 0.963 18 R CA -1.107 54.808 56.100 -0.308 0.000 0.901 18 R CB 1.399 31.182 30.300 -0.861 0.000 1.160 18 R HN 0.205 nan 8.270 nan 0.000 0.457 19 L N 3.488 124.532 121.223 -0.298 0.000 2.534 19 L HA 0.044 4.384 4.340 -0.000 0.000 0.271 19 L C -0.408 176.420 176.870 -0.070 0.000 1.178 19 L CA 0.017 54.596 54.840 -0.436 0.000 0.907 19 L CB 0.091 41.546 42.059 -1.007 0.000 1.164 19 L HN 0.291 nan 8.230 nan 0.000 0.482 20 L N 4.164 125.545 121.223 0.263 0.000 2.345 20 L HA 0.615 4.955 4.340 -0.000 0.000 0.274 20 L C 0.205 177.461 176.870 0.644 0.000 0.999 20 L CA 0.328 55.519 54.840 0.585 0.000 0.849 20 L CB 1.211 43.604 42.059 0.558 0.000 1.220 20 L HN 0.528 nan 8.230 nan 0.000 0.422 21 G N 3.044 112.252 108.800 0.679 0.000 2.487 21 G HA2 0.038 3.998 3.960 -0.000 0.000 0.212 21 G HA3 0.038 3.998 3.960 -0.000 0.000 0.212 21 G C -0.100 175.076 174.900 0.461 0.000 1.988 21 G CA 0.087 45.475 45.100 0.479 0.000 0.724 21 G HN 0.577 nan 8.290 nan 0.000 0.755 22 W N 2.257 123.622 121.300 0.108 0.000 3.290 22 W HA 0.392 5.052 4.660 -0.000 0.000 0.287 22 W C 0.530 177.048 176.519 -0.002 0.000 1.288 22 W CA -0.723 56.598 57.345 -0.039 0.000 1.725 22 W CB -0.780 28.528 29.460 -0.253 0.000 1.103 22 W HN -0.050 nan 8.180 nan 0.000 0.670 23 T N 1.384 116.111 114.554 0.289 0.000 2.817 23 T HA -0.074 4.276 4.350 -0.000 0.000 0.295 23 T C -0.052 174.642 174.700 -0.010 0.000 0.958 23 T CA 0.225 62.399 62.100 0.124 0.000 1.157 23 T CB 0.545 69.471 68.868 0.097 0.000 0.898 23 T HN -0.165 nan 8.240 nan 0.000 0.536 24 D N 4.360 124.731 120.400 -0.049 0.000 2.688 24 D HA 0.163 4.803 4.640 -0.000 0.000 0.228 24 D C 0.096 176.307 176.300 -0.149 0.000 1.116 24 D CA -0.118 53.829 54.000 -0.088 0.000 1.023 24 D CB -0.397 40.358 40.800 -0.075 0.000 1.100 24 D HN 0.432 nan 8.370 nan 0.000 0.487 25 L N 2.588 123.682 121.223 -0.215 0.000 2.417 25 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 25 L C -1.643 175.113 176.870 -0.189 0.000 1.158 25 L CA -1.576 53.104 54.840 -0.267 0.000 0.819 25 L CB 0.771 42.590 42.059 -0.401 0.000 1.112 25 L HN 0.189 nan 8.230 nan 0.000 0.458 26 P HA 0.274 nan 4.420 nan 0.000 0.280 26 P C -0.816 176.421 177.300 -0.105 0.000 1.272 26 P CA -0.667 62.362 63.100 -0.119 0.000 0.819 26 P CB 1.176 32.821 31.700 -0.093 0.000 1.122 27 L N 0.497 121.672 121.223 -0.080 0.000 2.436 27 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 27 L C 1.610 178.465 176.870 -0.026 0.000 1.168 27 L CA -0.232 54.582 54.840 -0.044 0.000 0.815 27 L CB 0.288 42.330 42.059 -0.027 0.000 1.109 27 L HN 0.503 nan 8.230 nan 0.000 0.462 28 T N -1.359 113.194 114.554 -0.001 0.000 2.770 28 T HA 0.347 4.697 4.350 -0.000 0.000 0.281 28 T C 1.109 175.813 174.700 0.007 0.000 0.981 28 T CA -0.171 61.932 62.100 0.005 0.000 0.955 28 T CB 1.241 70.123 68.868 0.023 0.000 1.060 28 T HN 0.622 nan 8.240 nan 0.000 0.531 29 A N -0.053 122.772 122.820 0.008 0.000 1.933 29 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 29 A C 2.248 179.841 177.584 0.015 0.000 1.175 29 A CA 1.858 53.900 52.037 0.008 0.000 0.628 29 A CB -1.132 17.872 19.000 0.007 0.000 0.814 29 A HN 0.928 nan 8.150 nan 0.000 0.444 30 E N 0.177 120.390 120.200 0.021 0.000 2.150 30 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 30 E C 1.954 178.575 176.600 0.034 0.000 0.985 30 E CA 1.361 57.777 56.400 0.027 0.000 0.814 30 E CB -0.801 28.917 29.700 0.030 0.000 0.752 30 E HN 0.391 nan 8.360 nan 0.000 0.466 31 G N 0.363 109.186 108.800 0.038 0.000 2.422 31 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 31 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 31 G C 1.414 176.339 174.900 0.042 0.000 1.146 31 G CA 0.782 45.913 45.100 0.052 0.000 0.769 31 G HN 0.344 nan 8.290 nan 0.000 0.547 32 E N 0.438 120.652 120.200 0.023 0.000 2.107 32 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 32 E C 2.923 179.535 176.600 0.020 0.000 0.982 32 E CA 0.620 57.029 56.400 0.014 0.000 0.809 32 E CB -0.129 29.572 29.700 0.001 0.000 0.756 32 E HN 0.404 nan 8.360 nan 0.000 0.459 33 A N 1.330 124.163 122.820 0.022 0.000 1.933 33 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 33 A C 2.052 179.656 177.584 0.034 0.000 1.175 33 A CA 1.320 53.371 52.037 0.023 0.000 0.628 33 A CB -0.407 18.606 19.000 0.021 0.000 0.814 33 A HN 0.168 nan 8.150 nan 0.000 0.444 34 Q N -0.641 119.184 119.800 0.041 0.000 2.084 34 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 34 Q C 2.441 178.480 176.000 0.065 0.000 0.978 34 Q CA 1.457 57.291 55.803 0.052 0.000 0.844 34 Q CB -0.395 28.378 28.738 0.058 0.000 0.898 34 Q HN 0.694 nan 8.270 nan 0.000 0.426 35 A N 1.218 124.077 122.820 0.066 0.000 1.902 35 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 35 A C 1.993 179.621 177.584 0.073 0.000 1.181 35 A CA 1.240 53.325 52.037 0.079 0.000 0.623 35 A CB -0.392 18.638 19.000 0.050 0.000 0.818 35 A HN 0.204 nan 8.150 nan 0.000 0.443 36 R N -0.782 119.746 120.500 0.046 0.000 2.096 36 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 36 R C 2.334 178.661 176.300 0.044 0.000 1.127 36 R CA 1.340 57.462 56.100 0.036 0.000 0.968 36 R CB -0.278 30.033 30.300 0.019 0.000 0.861 36 R HN 0.470 nan 8.270 nan 0.000 0.440 37 R N 0.493 121.021 120.500 0.048 0.000 2.152 37 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 37 R C 2.119 178.454 176.300 0.060 0.000 1.117 37 R CA 0.861 56.989 56.100 0.046 0.000 0.981 37 R CB -0.176 30.150 30.300 0.043 0.000 0.870 37 R HN 0.235 nan 8.270 nan 0.000 0.451 38 L N 0.454 121.729 121.223 0.087 0.000 2.291 38 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 38 L C 2.444 179.386 176.870 0.121 0.000 1.120 38 L CA 0.885 55.793 54.840 0.113 0.000 0.799 38 L CB -0.279 41.882 42.059 0.171 0.000 0.925 38 L HN 0.108 nan 8.230 nan 0.000 0.446 39 K N 0.739 121.202 120.400 0.105 0.000 2.152 39 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 39 K C 1.694 178.308 176.600 0.022 0.000 1.048 39 K CA 1.367 57.698 56.287 0.072 0.000 0.933 39 K CB -0.171 32.344 32.500 0.025 0.000 0.721 39 K HN 0.347 nan 8.250 nan 0.000 0.447 40 G N -1.290 107.521 108.800 0.019 0.000 3.181 40 G HA2 0.200 4.160 3.960 -0.000 0.000 0.219 40 G HA3 0.200 4.160 3.960 -0.000 0.000 0.219 40 G C 0.689 175.586 174.900 -0.005 0.000 1.182 40 G CA 0.400 45.500 45.100 -0.000 0.000 0.791 40 G HN 0.362 nan 8.290 nan 0.000 0.537 41 A N -0.374 122.441 122.820 -0.008 0.000 1.937 41 A HA 0.471 4.791 4.320 -0.000 0.000 0.198 41 A C 0.769 178.251 177.584 -0.169 0.000 1.635 41 A CA -0.204 51.806 52.037 -0.045 0.000 1.111 41 A CB 0.156 19.157 19.000 0.001 0.000 1.165 41 A HN 0.182 nan 8.150 nan 0.000 0.460 42 L N 3.085 124.220 121.223 -0.146 0.000 2.453 42 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 42 L C -1.911 174.820 176.870 -0.232 0.000 1.182 42 L CA -1.505 53.144 54.840 -0.318 0.000 0.858 42 L CB 0.268 42.312 42.059 -0.026 0.000 1.120 42 L HN 0.279 nan 8.230 nan 0.000 0.474 43 P HA 0.049 nan 4.420 nan 0.000 0.274 43 P C -0.308 176.990 177.300 -0.005 0.000 1.231 43 P CA -0.547 62.415 63.100 -0.229 0.000 0.790 43 P CB 0.940 32.466 31.700 -0.290 0.000 0.951 44 S N 1.973 117.677 115.700 0.007 0.000 3.811 44 S HA 0.219 4.689 4.470 -0.000 0.000 0.205 44 S C 0.606 175.272 174.600 0.110 0.000 1.445 44 S CA -0.583 57.645 58.200 0.046 0.000 1.097 44 S CB -1.322 61.843 63.200 -0.058 0.000 1.350 44 S HN 0.276 nan 8.310 nan 0.000 0.471 45 L N 0.315 121.644 121.223 0.176 0.000 2.431 45 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 45 L C -2.254 174.731 176.870 0.192 0.000 1.098 45 L CA -2.940 51.992 54.840 0.154 0.000 0.800 45 L CB -0.095 42.050 42.059 0.144 0.000 1.210 45 L HN 0.089 nan 8.230 nan 0.000 0.465 46 P HA 0.064 nan 4.420 nan 0.000 0.265 46 P C -1.125 176.212 177.300 0.062 0.000 1.193 46 P CA 0.137 63.285 63.100 0.081 0.000 0.765 46 P CB 0.634 32.401 31.700 0.110 0.000 0.823 47 A N 3.196 125.979 122.820 -0.061 0.000 2.337 47 A HA 0.790 5.110 4.320 -0.000 0.000 0.329 47 A C -1.095 176.308 177.584 -0.301 0.000 1.146 47 A CA -0.369 51.652 52.037 -0.026 0.000 0.800 47 A CB 0.552 19.660 19.000 0.181 0.000 1.220 47 A HN 0.386 nan 8.150 nan 0.000 0.472 48 F N 0.402 120.472 119.950 0.199 0.000 2.588 48 F HA 0.758 5.285 4.527 -0.000 0.000 0.314 48 F C 0.494 176.432 175.800 0.231 0.000 1.069 48 F CA -0.271 57.878 58.000 0.247 0.000 0.931 48 F CB 2.649 41.820 39.000 0.285 0.000 1.260 48 F HN 0.596 nan 8.300 nan 0.000 0.465 49 S N 0.651 116.571 115.700 0.368 0.000 2.537 49 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 49 S C -0.848 173.840 174.600 0.148 0.000 1.142 49 S CA -0.670 57.681 58.200 0.252 0.000 0.870 49 S CB 1.518 64.837 63.200 0.198 0.000 1.112 49 S HN 0.843 nan 8.310 nan 0.000 0.466 50 S N 1.498 117.264 115.700 0.109 0.000 2.563 50 S HA 0.067 4.537 4.470 -0.000 0.000 0.284 50 S C 1.004 175.631 174.600 0.045 0.000 1.331 50 S CA 0.640 58.895 58.200 0.090 0.000 1.047 50 S CB 0.154 63.520 63.200 0.278 0.000 0.859 50 S HN 0.793 nan 8.310 nan 0.000 0.514 51 D N 3.466 123.851 120.400 -0.026 0.000 2.349 51 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 51 D C 0.602 176.857 176.300 -0.076 0.000 1.029 51 D CA 0.055 54.016 54.000 -0.065 0.000 0.879 51 D CB -0.392 40.340 40.800 -0.115 0.000 0.906 51 D HN 0.465 nan 8.370 nan 0.000 0.528 52 L N 0.856 122.054 121.223 -0.042 0.000 2.456 52 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 52 L C 1.796 178.636 176.870 -0.051 0.000 1.189 52 L CA -0.714 54.100 54.840 -0.044 0.000 0.846 52 L CB 0.859 42.944 42.059 0.042 0.000 1.111 52 L HN -0.059 nan 8.230 nan 0.000 0.475 53 L N 3.935 125.110 121.223 -0.079 0.000 2.021 53 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 53 L C 2.840 179.642 176.870 -0.114 0.000 1.074 53 L CA 2.046 56.831 54.840 -0.092 0.000 0.760 53 L CB -0.602 41.400 42.059 -0.095 0.000 0.889 53 L HN 0.760 nan 8.230 nan 0.000 0.433 54 R N -0.541 119.863 120.500 -0.160 0.000 2.120 54 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 54 R C 1.992 178.176 176.300 -0.193 0.000 1.123 54 R CA 1.416 57.372 56.100 -0.240 0.000 0.975 54 R CB -1.014 28.993 30.300 -0.489 0.000 0.866 54 R HN 0.429 nan 8.270 nan 0.000 0.446 55 A N 1.765 124.493 122.820 -0.155 0.000 1.874 55 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 55 A C 2.238 179.774 177.584 -0.080 0.000 1.189 55 A CA 0.731 52.728 52.037 -0.068 0.000 0.615 55 A CB -0.289 18.675 19.000 -0.060 0.000 0.830 55 A HN 0.282 nan 8.150 nan 0.000 0.443 56 R N -0.908 119.539 120.500 -0.088 0.000 2.091 56 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 56 R C 2.408 178.614 176.300 -0.157 0.000 1.136 56 R CA 1.662 57.691 56.100 -0.119 0.000 0.959 56 R CB -0.252 29.996 30.300 -0.087 0.000 0.856 56 R HN 0.428 nan 8.270 nan 0.000 0.437 57 R N 0.505 120.930 120.500 -0.125 0.000 2.092 57 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 57 R C 1.893 178.117 176.300 -0.126 0.000 1.119 57 R CA 1.811 57.843 56.100 -0.112 0.000 0.970 57 R CB -0.544 29.704 30.300 -0.086 0.000 0.864 57 R HN 0.062 nan 8.270 nan 0.000 0.440 58 T N 0.224 114.704 114.554 -0.123 0.000 2.746 58 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 58 T C 1.767 176.268 174.700 -0.333 0.000 1.039 58 T CA 1.405 63.447 62.100 -0.097 0.000 1.142 58 T CB -0.451 68.451 68.868 0.057 0.000 0.866 58 T HN 0.420 nan 8.240 nan 0.000 0.444 59 A N 1.454 123.837 122.820 -0.728 0.000 1.877 59 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 59 A C 2.223 179.517 177.584 -0.483 0.000 1.186 59 A CA 2.037 53.245 52.037 -1.382 0.000 0.620 59 A CB -0.670 17.590 19.000 -1.235 0.000 0.822 59 A HN 0.647 nan 8.150 nan 0.000 0.443 60 E N -0.638 119.397 120.200 -0.275 0.000 2.031 60 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 60 E C 2.004 178.555 176.600 -0.082 0.000 0.994 60 E CA 1.502 57.823 56.400 -0.131 0.000 0.800 60 E CB -0.229 29.406 29.700 -0.108 0.000 0.752 60 E HN 0.621 nan 8.360 nan 0.000 0.447 61 M N -0.007 119.548 119.600 -0.076 0.000 2.460 61 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 61 M C 1.916 178.222 176.300 0.010 0.000 1.071 61 M CA 1.005 56.286 55.300 -0.031 0.000 1.096 61 M CB 0.210 32.797 32.600 -0.022 0.000 1.408 61 M HN 0.206 nan 8.290 nan 0.000 0.463 62 A N -0.477 122.371 122.820 0.046 0.000 2.251 62 A HA 0.383 4.703 4.320 -0.000 0.000 0.209 62 A C 1.539 179.238 177.584 0.192 0.000 1.187 62 A CA 0.762 52.916 52.037 0.196 0.000 0.823 62 A CB -0.519 18.709 19.000 0.379 0.000 0.846 62 A HN 0.601 nan 8.150 nan 0.000 0.486 63 G N -2.135 106.689 108.800 0.040 0.000 2.131 63 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.223 63 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.223 63 G C -0.160 174.552 174.900 -0.313 0.000 0.990 63 G CA 0.103 45.110 45.100 -0.155 0.000 0.671 63 G HN 0.314 nan 8.290 nan 0.000 0.521 64 F N 0.098 119.985 119.950 -0.104 0.000 2.523 64 F HA 0.787 5.313 4.527 -0.000 0.000 0.329 64 F C 0.773 176.498 175.800 -0.125 0.000 1.061 64 F CA -0.802 57.147 58.000 -0.085 0.000 0.967 64 F CB 2.354 41.342 39.000 -0.019 0.000 1.218 64 F HN 0.004 nan 8.300 nan 0.000 0.480 65 S N 3.137 118.903 115.700 0.111 0.000 2.130 65 S HA 0.429 4.899 4.470 -0.000 0.000 0.165 65 S C -2.582 172.033 174.600 0.025 0.000 1.677 65 S CA -1.323 56.891 58.200 0.023 0.000 1.227 65 S CB -0.486 62.708 63.200 -0.010 0.000 1.115 65 S HN 0.346 nan 8.310 nan 0.000 0.452 66 P HA 0.342 nan 4.420 nan 0.000 0.276 66 P C -0.681 176.613 177.300 -0.011 0.000 1.244 66 P CA -0.575 62.534 63.100 0.014 0.000 0.801 66 P CB 0.622 32.365 31.700 0.072 0.000 1.006 67 R N 0.972 121.441 120.500 -0.052 0.000 2.389 67 R HA 0.346 4.686 4.340 -0.000 0.000 0.295 67 R C -0.009 176.431 176.300 0.234 0.000 1.075 67 R CA -0.475 55.670 56.100 0.074 0.000 1.005 67 R CB 0.121 30.510 30.300 0.149 0.000 0.987 67 R HN 0.450 nan 8.270 nan 0.000 0.452 68 L N 4.294 125.553 121.223 0.060 0.000 2.305 68 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 68 L C -0.729 176.072 176.870 -0.114 0.000 1.085 68 L CA -0.232 54.625 54.840 0.028 0.000 0.813 68 L CB 0.378 42.403 42.059 -0.058 0.000 1.157 68 L HN 0.538 nan 8.230 nan 0.000 0.436 69 Y N 3.067 123.375 120.300 0.012 0.000 2.331 69 Y HA 0.266 4.816 4.550 0.000 0.000 0.326 69 Y C -1.846 173.954 175.900 -0.167 0.000 1.020 69 Y CA -1.465 56.600 58.100 -0.058 0.000 1.136 69 Y CB 1.879 40.272 38.460 -0.111 0.000 1.157 69 Y HN 0.410 nan 8.280 nan 0.000 0.444 70 P HA -0.103 nan 4.420 nan 0.000 0.225 70 P C 0.641 177.870 177.300 -0.118 0.000 1.148 70 P CA 1.212 64.225 63.100 -0.145 0.000 0.779 70 P CB 0.436 32.025 31.700 -0.185 0.000 0.780 71 E N -0.734 119.412 120.200 -0.089 0.000 2.268 71 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 71 E C 1.438 177.877 176.600 -0.269 0.000 0.995 71 E CA 0.720 57.035 56.400 -0.142 0.000 0.836 71 E CB -0.724 28.909 29.700 -0.112 0.000 0.763 71 E HN 0.289 nan 8.360 nan 0.000 0.491 72 L N 0.482 121.507 121.223 -0.331 0.000 2.591 72 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 72 L C 0.632 177.532 176.870 0.050 0.000 1.133 72 L CA -0.121 54.577 54.840 -0.237 0.000 0.880 72 L CB 0.066 41.958 42.059 -0.279 0.000 1.033 72 L HN -0.040 nan 8.230 nan 0.000 0.450 73 R N 0.797 121.304 120.500 0.012 0.000 2.694 73 R HA 0.057 4.397 4.340 -0.000 0.000 0.268 73 R C 0.403 176.747 176.300 0.073 0.000 1.061 73 R CA -0.335 55.739 56.100 -0.043 0.000 1.133 73 R CB 0.586 30.745 30.300 -0.235 0.000 1.020 73 R HN -0.051 nan 8.270 nan 0.000 0.475 74 E N 1.728 121.721 120.200 -0.344 0.000 2.428 74 E HA -0.018 4.332 4.350 -0.000 0.000 0.257 74 E C -0.241 176.347 176.600 -0.020 0.000 1.197 74 E CA -0.130 56.195 56.400 -0.126 0.000 0.974 74 E CB 0.457 30.012 29.700 -0.242 0.000 0.976 74 E HN 0.440 nan 8.360 nan 0.000 0.463 75 I N 2.236 122.420 120.570 -0.644 0.000 2.813 75 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 75 I C -0.120 175.566 176.117 -0.718 0.000 1.196 75 I CA -0.131 60.651 61.300 -0.863 0.000 1.421 75 I CB 0.368 37.515 38.000 -1.422 0.000 1.365 75 I HN 0.589 nan 8.210 nan 0.000 0.591 76 H N 7.341 125.865 119.070 -0.910 0.000 2.782 76 H HA 0.181 4.737 4.556 -0.000 0.000 0.285 76 H C -0.154 174.736 175.328 -0.730 0.000 1.093 76 H CA -0.382 54.911 56.048 -1.259 0.000 1.410 76 H CB 0.427 29.039 29.762 -1.917 0.000 1.439 76 H HN 0.490 nan 8.280 nan 0.000 0.469 77 F N 3.403 123.210 119.950 -0.238 0.000 2.748 77 F HA 0.114 4.641 4.527 0.000 0.000 0.299 77 F C 2.100 177.651 175.800 -0.416 0.000 1.154 77 F CA 0.825 58.694 58.000 -0.218 0.000 1.446 77 F CB -0.384 38.599 39.000 -0.029 0.000 1.112 77 F HN 0.889 nan 8.300 nan 0.000 0.584 78 G N 1.141 109.515 108.800 -0.709 0.000 2.622 78 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.307 78 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.307 78 G C 1.410 176.207 174.900 -0.172 0.000 1.226 78 G CA 0.602 45.346 45.100 -0.592 0.000 0.997 78 G HN 0.559 nan 8.290 nan 0.000 0.551 79 A N -0.500 122.233 122.820 -0.145 0.000 2.172 79 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 79 A C 2.374 179.915 177.584 -0.072 0.000 1.154 79 A CA 1.877 53.868 52.037 -0.075 0.000 0.701 79 A CB -0.308 18.645 19.000 -0.079 0.000 0.789 79 A HN 0.821 nan 8.150 nan 0.000 0.465 80 L N -0.151 121.019 121.223 -0.089 0.000 2.591 80 L HA 0.066 4.406 4.340 -0.000 0.000 0.228 80 L C 0.127 176.952 176.870 -0.076 0.000 1.133 80 L CA -0.264 54.509 54.840 -0.111 0.000 0.880 80 L CB -0.216 41.748 42.059 -0.158 0.000 1.033 80 L HN 0.245 nan 8.230 nan 0.000 0.450 81 E N 1.211 121.451 120.200 0.066 0.000 2.480 81 E HA 0.037 4.387 4.350 -0.000 0.000 0.258 81 E C 1.164 177.769 176.600 0.008 0.000 0.984 81 E CA 0.986 57.492 56.400 0.177 0.000 0.930 81 E CB 0.711 30.606 29.700 0.324 0.000 0.936 81 E HN 0.368 nan 8.360 nan 0.000 0.466 82 G N 2.337 110.998 108.800 -0.232 0.000 2.184 82 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 82 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 82 G C 0.505 175.018 174.900 -0.644 0.000 0.975 82 G CA 0.286 44.802 45.100 -0.972 0.000 0.642 82 G HN 0.797 nan 8.290 nan 0.000 0.536 83 A N 0.178 122.765 122.820 -0.388 0.000 2.425 83 A HA 0.667 4.986 4.320 -0.000 0.000 0.249 83 A C 0.780 178.197 177.584 -0.279 0.000 1.084 83 A CA -0.182 51.683 52.037 -0.286 0.000 0.781 83 A CB 0.343 19.209 19.000 -0.223 0.000 1.019 83 A HN 0.863 nan 8.150 nan 0.000 0.490 84 L N 3.111 124.208 121.223 -0.208 0.000 2.462 84 L HA -0.046 4.294 4.340 -0.000 0.000 0.272 84 L C 1.453 178.279 176.870 -0.074 0.000 1.166 84 L CA -0.192 54.568 54.840 -0.134 0.000 0.880 84 L CB 0.592 42.590 42.059 -0.101 0.000 1.142 84 L HN 1.047 nan 8.230 nan 0.000 0.473 85 W N 4.273 125.476 121.300 -0.162 0.000 2.342 85 W HA -0.213 4.447 4.660 -0.000 0.000 0.297 85 W C 1.768 178.242 176.519 -0.074 0.000 1.213 85 W CA 1.929 59.200 57.345 -0.124 0.000 1.251 85 W CB 0.135 29.531 29.460 -0.108 0.000 1.136 85 W HN 0.874 nan 8.180 nan 0.000 0.526 86 E N 0.080 120.301 120.200 0.034 0.000 2.097 86 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 86 E C 1.782 178.294 176.600 -0.147 0.000 1.000 86 E CA 2.638 59.020 56.400 -0.030 0.000 0.804 86 E CB -0.375 29.345 29.700 0.033 0.000 0.740 86 E HN 0.223 nan 8.360 nan 0.000 0.454 87 T N -1.351 113.117 114.554 -0.144 0.000 3.122 87 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 87 T C 0.879 175.485 174.700 -0.158 0.000 1.067 87 T CA -0.396 61.625 62.100 -0.131 0.000 0.966 87 T CB -0.102 68.712 68.868 -0.090 0.000 1.002 87 T HN 0.001 nan 8.240 nan 0.000 0.542 88 L N 2.443 123.509 121.223 -0.263 0.000 2.490 88 L HA 0.193 4.532 4.340 -0.000 0.000 0.274 88 L C 0.607 177.392 176.870 -0.141 0.000 1.201 88 L CA -0.269 54.441 54.840 -0.217 0.000 0.869 88 L CB 0.258 42.056 42.059 -0.436 0.000 1.123 88 L HN 0.311 nan 8.230 nan 0.000 0.484 89 D N 4.604 125.016 120.400 0.020 0.000 2.488 89 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 89 D C -1.547 174.693 176.300 -0.101 0.000 1.138 89 D CA -0.791 53.177 54.000 -0.054 0.000 0.873 89 D CB 1.107 41.840 40.800 -0.112 0.000 1.183 89 D HN 0.248 nan 8.370 nan 0.000 0.458 90 P HA -0.191 nan 4.420 nan 0.000 0.217 90 P C 1.012 178.262 177.300 -0.083 0.000 1.148 90 P CA 1.253 64.292 63.100 -0.102 0.000 0.834 90 P CB 0.168 31.822 31.700 -0.078 0.000 0.783 91 R N -1.911 118.510 120.500 -0.131 0.000 2.091 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 91 R C 2.292 178.568 176.300 -0.041 0.000 1.136 91 R CA 1.502 57.517 56.100 -0.143 0.000 0.959 91 R CB -0.743 29.378 30.300 -0.297 0.000 0.856 91 R HN 0.265 nan 8.270 nan 0.000 0.437 92 Y N 0.657 120.974 120.300 0.028 0.000 2.220 92 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 92 Y C 2.204 178.105 175.900 0.001 0.000 1.129 92 Y CA 0.939 59.117 58.100 0.130 0.000 1.161 92 Y CB -0.280 38.265 38.460 0.142 0.000 0.997 92 Y HN -0.063 nan 8.280 nan 0.000 0.522 93 K N -0.118 120.278 120.400 -0.006 0.000 2.032 93 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 93 K C 2.077 178.727 176.600 0.084 0.000 1.048 93 K CA 1.557 57.758 56.287 -0.143 0.000 0.927 93 K CB -0.117 32.211 32.500 -0.286 0.000 0.712 93 K HN 0.162 nan 8.250 nan 0.000 0.441 94 E N 0.401 120.642 120.200 0.068 0.000 2.058 94 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 94 E C 1.989 178.669 176.600 0.133 0.000 0.997 94 E CA 1.327 57.784 56.400 0.095 0.000 0.801 94 E CB -0.185 29.550 29.700 0.058 0.000 0.746 94 E HN 0.316 nan 8.360 nan 0.000 0.450 95 A N 0.953 123.867 122.820 0.157 0.000 1.902 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 95 A C 2.411 180.088 177.584 0.155 0.000 1.181 95 A CA 1.168 53.322 52.037 0.194 0.000 0.623 95 A CB -0.686 18.509 19.000 0.325 0.000 0.818 95 A HN 0.212 nan 8.150 nan 0.000 0.443 96 L N -1.141 120.142 121.223 0.101 0.000 2.093 96 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 96 L C 2.548 179.561 176.870 0.240 0.000 1.085 96 L CA 1.066 55.943 54.840 0.061 0.000 0.755 96 L CB -0.447 41.646 42.059 0.058 0.000 0.904 96 L HN 0.497 nan 8.230 nan 0.000 0.435 97 L N 0.697 122.068 121.223 0.246 0.000 2.093 97 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 97 L C 2.731 179.724 176.870 0.204 0.000 1.085 97 L CA 1.570 56.542 54.840 0.220 0.000 0.755 97 L CB -0.428 41.751 42.059 0.199 0.000 0.904 97 L HN 0.234 nan 8.230 nan 0.000 0.435 98 R N -1.944 118.678 120.500 0.202 0.000 2.276 98 R HA -0.054 4.286 4.340 -0.000 0.000 0.196 98 R C 0.290 176.774 176.300 0.308 0.000 0.961 98 R CA 0.301 56.520 56.100 0.198 0.000 1.024 98 R CB -0.499 29.892 30.300 0.151 0.000 0.940 98 R HN 0.135 nan 8.270 nan 0.000 0.480 99 F N 1.527 121.536 119.950 0.098 0.000 3.040 99 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 99 F C -0.670 175.212 175.800 0.136 0.000 0.948 99 F CA 1.514 59.582 58.000 0.112 0.000 1.022 99 F CB -1.108 37.961 39.000 0.115 0.000 1.023 99 F HN 0.540 nan 8.300 nan 0.000 0.742 100 Q N -0.096 119.788 119.800 0.140 0.000 2.479 100 Q HA 0.503 4.843 4.340 -0.000 0.000 0.276 100 Q C 0.390 176.472 176.000 0.136 0.000 0.989 100 Q CA -0.187 55.687 55.803 0.119 0.000 0.864 100 Q CB 2.069 30.890 28.738 0.137 0.000 1.444 100 Q HN 1.092 nan 8.270 nan 0.000 0.388 101 G N 2.284 111.160 108.800 0.127 0.000 2.256 101 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.272 101 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.272 101 G C -1.060 173.977 174.900 0.229 0.000 1.076 101 G CA 0.465 45.650 45.100 0.142 0.000 0.882 101 G HN 0.439 nan 8.290 nan 0.000 0.497 102 F N 1.196 121.178 119.950 0.053 0.000 2.445 102 F HA 0.685 5.212 4.527 -0.000 0.000 0.348 102 F C -0.158 175.696 175.800 0.091 0.000 1.125 102 F CA -1.347 56.711 58.000 0.097 0.000 0.983 102 F CB 1.319 40.342 39.000 0.039 0.000 1.198 102 F HN 0.226 nan 8.300 nan 0.000 0.436 103 H N 7.296 126.083 119.070 -0.472 0.000 2.974 103 H HA 0.343 4.899 4.556 0.000 0.000 0.285 103 H C -2.651 172.377 175.328 -0.501 0.000 1.227 103 H CA -2.217 53.566 56.048 -0.441 0.000 1.569 103 H CB 1.212 30.862 29.762 -0.187 0.000 1.648 103 H HN 0.407 nan 8.280 nan 0.000 0.521 104 P HA 0.154 nan 4.420 nan 0.000 0.275 104 P C -2.815 174.314 177.300 -0.286 0.000 1.228 104 P CA -1.550 61.261 63.100 -0.482 0.000 0.786 104 P CB 0.981 32.339 31.700 -0.570 0.000 0.927 105 P HA 0.053 nan 4.420 nan 0.000 0.264 105 P C 1.103 178.282 177.300 -0.202 0.000 1.193 105 P CA 1.213 64.196 63.100 -0.195 0.000 0.763 105 P CB -0.118 31.507 31.700 -0.124 0.000 0.810 106 G N 1.896 110.585 108.800 -0.185 0.000 2.189 106 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.267 106 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.267 106 G C 0.579 175.282 174.900 -0.327 0.000 0.975 106 G CA 0.102 45.096 45.100 -0.176 0.000 0.644 106 G HN 0.892 nan 8.290 nan 0.000 0.537 107 G N -1.114 107.460 108.800 -0.377 0.000 3.107 107 G HA2 0.669 4.629 3.960 -0.000 0.000 0.232 107 G HA3 0.669 4.629 3.960 -0.000 0.000 0.232 107 G C -0.560 174.159 174.900 -0.300 0.000 1.339 107 G CA -0.408 44.321 45.100 -0.618 0.000 1.033 107 G HN 0.355 nan 8.290 nan 0.000 0.567 108 E N -0.091 119.893 120.200 -0.360 0.000 2.214 108 E HA 0.434 4.784 4.350 -0.000 0.000 0.274 108 E C -0.023 176.360 176.600 -0.362 0.000 0.977 108 E CA -0.438 55.800 56.400 -0.269 0.000 0.827 108 E CB 1.680 31.257 29.700 -0.204 0.000 1.130 108 E HN 0.507 nan 8.360 nan 0.000 0.394 109 S N 1.772 117.117 115.700 -0.591 0.000 2.601 109 S HA 0.084 4.554 4.470 -0.000 0.000 0.271 109 S C 0.856 175.347 174.600 -0.183 0.000 1.305 109 S CA -0.672 57.160 58.200 -0.613 0.000 1.022 109 S CB 0.938 63.654 63.200 -0.806 0.000 0.940 109 S HN 0.464 nan 8.310 nan 0.000 0.525 110 L N 2.506 123.701 121.223 -0.047 0.000 2.131 110 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 110 L C 2.746 179.644 176.870 0.047 0.000 1.092 110 L CA 2.283 57.124 54.840 0.001 0.000 0.759 110 L CB -1.487 40.518 42.059 -0.090 0.000 0.903 110 L HN 1.027 nan 8.230 nan 0.000 0.435 111 S N -1.244 114.461 115.700 0.009 0.000 2.368 111 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 111 S C 2.135 176.762 174.600 0.046 0.000 1.029 111 S CA 0.763 58.989 58.200 0.043 0.000 0.988 111 S CB -0.789 62.427 63.200 0.027 0.000 0.838 111 S HN 0.381 nan 8.310 nan 0.000 0.462 112 A N 1.162 123.982 122.820 -0.001 0.000 1.930 112 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 112 A C 1.940 179.567 177.584 0.071 0.000 1.175 112 A CA 1.337 53.383 52.037 0.016 0.000 0.627 112 A CB -1.036 17.940 19.000 -0.039 0.000 0.815 112 A HN 0.587 nan 8.150 nan 0.000 0.443 113 F N 0.883 120.790 119.950 -0.072 0.000 2.075 113 F HA -0.197 4.330 4.527 0.000 0.000 0.297 113 F C 2.389 178.154 175.800 -0.058 0.000 1.113 113 F CA 2.233 60.195 58.000 -0.064 0.000 1.218 113 F CB -0.622 38.313 39.000 -0.108 0.000 0.984 113 F HN 0.318 nan 8.300 nan 0.000 0.472 114 Q N -0.179 119.513 119.800 -0.181 0.000 2.124 114 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 114 Q C 2.272 178.213 176.000 -0.099 0.000 0.977 114 Q CA 1.521 57.168 55.803 -0.260 0.000 0.850 114 Q CB -0.466 28.386 28.738 0.189 0.000 0.901 114 Q HN 0.477 nan 8.270 nan 0.000 0.429 115 E N 1.533 121.753 120.200 0.034 0.000 2.085 115 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 115 E C 1.954 178.568 176.600 0.023 0.000 0.994 115 E CA 1.298 57.752 56.400 0.089 0.000 0.801 115 E CB -0.019 29.726 29.700 0.075 0.000 0.743 115 E HN 0.248 nan 8.360 nan 0.000 0.453 116 R N 0.124 120.593 120.500 -0.051 0.000 2.073 116 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 116 R C 2.444 178.662 176.300 -0.136 0.000 1.134 116 R CA 1.703 57.772 56.100 -0.052 0.000 0.952 116 R CB -0.312 29.976 30.300 -0.021 0.000 0.850 116 R HN 0.046 nan 8.270 nan 0.000 0.433 117 V N 0.613 120.297 119.914 -0.383 0.000 2.270 117 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 117 V C 2.095 177.965 176.094 -0.372 0.000 1.043 117 V CA 1.809 63.801 62.300 -0.514 0.000 1.014 117 V CB -0.607 30.637 31.823 -0.965 0.000 0.645 117 V HN 0.244 nan 8.190 nan 0.000 0.447 118 F N 0.173 120.071 119.950 -0.087 0.000 2.293 118 F HA -0.026 4.501 4.527 0.000 0.000 0.300 118 F C 2.496 178.297 175.800 0.002 0.000 1.086 118 F CA 1.330 59.318 58.000 -0.020 0.000 1.375 118 F CB -0.649 38.395 39.000 0.073 0.000 1.045 118 F HN -0.005 nan 8.300 nan 0.000 0.516 119 R N -0.356 120.234 120.500 0.149 0.000 2.092 119 R HA -0.197 4.143 4.340 -0.000 0.000 0.231 119 R C 2.313 178.633 176.300 0.034 0.000 1.119 119 R CA 1.428 57.586 56.100 0.095 0.000 0.970 119 R CB -0.635 29.715 30.300 0.083 0.000 0.864 119 R HN 0.296 nan 8.270 nan 0.000 0.440 120 F N 1.248 121.122 119.950 -0.126 0.000 2.113 120 F HA -0.129 4.399 4.527 0.000 0.000 0.297 120 F C 1.790 177.423 175.800 -0.278 0.000 1.103 120 F CA 1.410 59.276 58.000 -0.222 0.000 1.248 120 F CB -0.250 38.591 39.000 -0.265 0.000 0.999 120 F HN -0.042 nan 8.300 nan 0.000 0.475 121 L N 0.037 121.125 121.223 -0.226 0.000 2.083 121 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 121 L C 2.299 178.995 176.870 -0.289 0.000 1.083 121 L CA 1.731 56.317 54.840 -0.424 0.000 0.752 121 L CB -0.835 40.870 42.059 -0.590 0.000 0.899 121 L HN 0.187 nan 8.230 nan 0.000 0.433 122 E N -0.078 120.086 120.200 -0.059 0.000 2.204 122 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 122 E C 2.118 178.667 176.600 -0.085 0.000 0.989 122 E CA 0.824 57.255 56.400 0.051 0.000 0.824 122 E CB -0.131 29.635 29.700 0.109 0.000 0.756 122 E HN 0.524 nan 8.360 nan 0.000 0.477 123 G N 0.427 109.086 108.800 -0.234 0.000 2.712 123 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 123 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 123 G C 0.552 175.235 174.900 -0.361 0.000 1.142 123 G CA -0.254 44.681 45.100 -0.274 0.000 0.789 123 G HN 0.042 nan 8.290 nan 0.000 0.535 124 L N 0.555 121.488 121.223 -0.483 0.000 2.499 124 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 124 L C 1.093 177.843 176.870 -0.201 0.000 1.195 124 L CA 0.226 54.793 54.840 -0.455 0.000 0.882 124 L CB 0.905 42.670 42.059 -0.491 0.000 1.133 124 L HN 0.077 nan 8.230 nan 0.000 0.483 125 K N 2.658 122.979 120.400 -0.132 0.000 2.373 125 K HA 0.462 4.782 4.320 -0.000 0.000 0.202 125 K C -0.183 176.420 176.600 0.004 0.000 1.025 125 K CA -0.110 56.151 56.287 -0.043 0.000 1.115 125 K CB 0.883 33.369 32.500 -0.023 0.000 0.858 125 K HN 0.705 nan 8.250 nan 0.000 0.525 126 A N 1.211 124.040 122.820 0.015 0.000 2.586 126 A HA 0.477 4.797 4.320 -0.000 0.000 0.291 126 A C -2.999 174.632 177.584 0.078 0.000 1.062 126 A CA -1.300 50.772 52.037 0.058 0.000 0.666 126 A CB 0.750 19.801 19.000 0.085 0.000 1.281 126 A HN -0.156 nan 8.150 nan 0.000 0.421 127 P HA 0.456 nan 4.420 nan 0.000 0.269 127 P C -0.235 177.166 177.300 0.169 0.000 1.217 127 P CA 0.770 63.947 63.100 0.128 0.000 0.783 127 P CB 0.785 32.569 31.700 0.139 0.000 0.898 128 A N 0.937 123.872 122.820 0.192 0.000 2.586 128 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 128 A C -1.566 176.139 177.584 0.201 0.000 1.062 128 A CA -0.487 51.694 52.037 0.239 0.000 0.666 128 A CB 0.845 20.064 19.000 0.365 0.000 1.281 128 A HN 0.246 nan 8.150 nan 0.000 0.421 129 V N 1.256 121.238 119.914 0.113 0.000 2.398 129 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 129 V C -0.576 175.435 176.094 -0.139 0.000 1.026 129 V CA -0.227 62.005 62.300 -0.114 0.000 0.868 129 V CB 1.102 32.644 31.823 -0.468 0.000 0.982 129 V HN 0.624 nan 8.190 nan 0.000 0.443 130 L N 5.476 126.581 121.223 -0.197 0.000 2.316 130 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 130 L C -0.927 175.769 176.870 -0.290 0.000 1.006 130 L CA -0.265 54.515 54.840 -0.099 0.000 0.836 130 L CB 1.109 43.164 42.059 -0.006 0.000 1.221 130 L HN 0.453 nan 8.230 nan 0.000 0.418 131 F N 2.140 122.072 119.950 -0.029 0.000 2.413 131 F HA 0.421 4.948 4.527 0.000 0.000 0.359 131 F C 0.864 176.628 175.800 -0.060 0.000 1.122 131 F CA 0.229 58.192 58.000 -0.062 0.000 1.160 131 F CB 1.332 40.285 39.000 -0.079 0.000 1.146 131 F HN 0.467 nan 8.300 nan 0.000 0.514 132 T N 2.084 116.646 114.554 0.014 0.000 2.570 132 T HA 0.436 4.786 4.350 -0.000 0.000 0.239 132 T C -0.984 173.588 174.700 -0.212 0.000 0.829 132 T CA -0.457 61.628 62.100 -0.025 0.000 1.264 132 T CB 0.687 69.586 68.868 0.053 0.000 1.546 132 T HN 0.513 nan 8.240 nan 0.000 0.465 133 H N -1.236 117.903 119.070 0.114 0.000 2.834 133 H HA 0.399 4.955 4.556 -0.000 0.000 0.369 133 H C 1.278 176.632 175.328 0.043 0.000 1.174 133 H CA -0.290 55.815 56.048 0.095 0.000 1.165 133 H CB 1.558 31.451 29.762 0.217 0.000 1.820 133 H HN 0.822 nan 8.280 nan 0.000 0.558 134 G N 0.426 109.296 108.800 0.116 0.000 2.469 134 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 134 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 134 G C 1.602 176.593 174.900 0.152 0.000 1.150 134 G CA 0.988 46.135 45.100 0.079 0.000 0.763 134 G HN 0.677 nan 8.290 nan 0.000 0.561 135 G N 0.043 108.978 108.800 0.224 0.000 2.432 135 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.219 135 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.219 135 G C 1.751 176.947 174.900 0.494 0.000 1.135 135 G CA 1.189 46.471 45.100 0.305 0.000 0.767 135 G HN 0.360 nan 8.290 nan 0.000 0.550 136 V N 0.478 120.653 119.914 0.434 0.000 2.323 136 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 136 V C 2.994 179.135 176.094 0.077 0.000 1.041 136 V CA 1.319 63.760 62.300 0.235 0.000 1.025 136 V CB -0.292 31.621 31.823 0.149 0.000 0.656 136 V HN 0.240 nan 8.190 nan 0.000 0.451 137 V N 0.209 120.167 119.914 0.074 0.000 2.343 137 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 137 V C 2.563 178.666 176.094 0.015 0.000 1.051 137 V CA 2.438 64.746 62.300 0.013 0.000 1.036 137 V CB -0.820 31.002 31.823 -0.003 0.000 0.654 137 V HN 0.497 nan 8.190 nan 0.000 0.451 138 R N 0.239 120.762 120.500 0.039 0.000 2.081 138 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 138 R C 2.327 178.565 176.300 -0.103 0.000 1.131 138 R CA 1.641 57.712 56.100 -0.049 0.000 0.960 138 R CB -0.461 29.809 30.300 -0.050 0.000 0.856 138 R HN 0.481 nan 8.270 nan 0.000 0.436 139 A N 0.238 123.100 122.820 0.071 0.000 1.908 139 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 139 A C 2.255 179.975 177.584 0.227 0.000 1.181 139 A CA 1.747 53.887 52.037 0.171 0.000 0.627 139 A CB -0.577 18.511 19.000 0.147 0.000 0.818 139 A HN 0.238 nan 8.150 nan 0.000 0.445 140 V N 0.035 120.027 119.914 0.130 0.000 2.307 140 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 140 V C 2.570 178.797 176.094 0.222 0.000 1.045 140 V CA 1.866 64.309 62.300 0.239 0.000 1.024 140 V CB -0.793 31.054 31.823 0.040 0.000 0.651 140 V HN 0.564 nan 8.190 nan 0.000 0.449 141 L N -0.513 120.761 121.223 0.084 0.000 2.012 141 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 141 L C 2.819 179.704 176.870 0.025 0.000 1.073 141 L CA 1.787 56.649 54.840 0.037 0.000 0.748 141 L CB -0.605 41.442 42.059 -0.020 0.000 0.891 141 L HN 0.247 nan 8.230 nan 0.000 0.431 142 R N -0.234 120.257 120.500 -0.015 0.000 2.096 142 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 142 R C 2.383 178.709 176.300 0.043 0.000 1.127 142 R CA 1.230 57.306 56.100 -0.040 0.000 0.968 142 R CB -0.458 29.736 30.300 -0.177 0.000 0.861 142 R HN 0.356 nan 8.270 nan 0.000 0.440 143 A N 0.977 123.885 122.820 0.145 0.000 2.019 143 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 143 A C 1.856 179.457 177.584 0.028 0.000 1.164 143 A CA 1.054 53.159 52.037 0.113 0.000 0.644 143 A CB -0.260 18.895 19.000 0.258 0.000 0.805 143 A HN 0.197 nan 8.150 nan 0.000 0.449 144 L N -1.351 119.910 121.223 0.063 0.000 2.629 144 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 144 L C 1.502 178.361 176.870 -0.020 0.000 1.151 144 L CA 0.447 55.289 54.840 0.002 0.000 0.924 144 L CB -0.169 41.919 42.059 0.048 0.000 1.137 144 L HN 0.557 nan 8.230 nan 0.000 0.457 145 G N 0.386 109.176 108.800 -0.016 0.000 2.157 145 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 145 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 145 G C -0.003 174.883 174.900 -0.023 0.000 0.979 145 G CA -0.218 44.868 45.100 -0.023 0.000 0.650 145 G HN 0.472 nan 8.290 nan 0.000 0.529 146 E N 0.384 120.571 120.200 -0.021 0.000 2.234 146 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 146 E C -1.233 175.339 176.600 -0.047 0.000 0.877 146 E CA -0.995 55.387 56.400 -0.030 0.000 0.758 146 E CB 1.535 31.219 29.700 -0.026 0.000 1.170 146 E HN 0.111 nan 8.360 nan 0.000 0.415 147 D N 1.878 122.244 120.400 -0.056 0.000 2.417 147 D HA 0.064 4.704 4.640 -0.000 0.000 0.250 147 D C -0.125 176.124 176.300 -0.084 0.000 1.166 147 D CA 0.351 54.299 54.000 -0.087 0.000 0.881 147 D CB 1.013 41.771 40.800 -0.069 0.000 1.164 147 D HN 0.617 nan 8.370 nan 0.000 0.467 148 G N 4.195 112.925 108.800 -0.118 0.000 3.286 148 G HA2 0.392 4.352 3.960 -0.000 0.000 0.303 148 G HA3 0.392 4.352 3.960 -0.000 0.000 0.303 148 G C 0.029 174.888 174.900 -0.068 0.000 0.974 148 G CA -0.379 44.671 45.100 -0.082 0.000 1.635 148 G HN 0.425 nan 8.290 nan 0.000 0.535 149 L N 2.828 124.016 121.223 -0.059 0.000 2.301 149 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 149 L C -0.077 176.767 176.870 -0.043 0.000 1.022 149 L CA -0.980 53.829 54.840 -0.053 0.000 0.854 149 L CB 1.522 43.546 42.059 -0.059 0.000 1.226 149 L HN 0.256 nan 8.230 nan 0.000 0.429 150 V N 1.551 121.442 119.914 -0.039 0.000 2.769 150 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 150 V C -2.373 173.700 176.094 -0.035 0.000 1.061 150 V CA -2.088 60.192 62.300 -0.033 0.000 0.931 150 V CB 1.645 33.450 31.823 -0.031 0.000 1.010 150 V HN 0.420 nan 8.190 nan 0.000 0.433 151 P HA 0.355 nan 4.420 nan 0.000 0.272 151 P C -2.855 174.429 177.300 -0.027 0.000 1.230 151 P CA -1.566 61.521 63.100 -0.022 0.000 0.788 151 P CB -0.100 31.595 31.700 -0.008 0.000 0.949 152 P HA 0.052 nan 4.420 nan 0.000 0.265 152 P C 1.014 178.316 177.300 0.003 0.000 1.193 152 P CA 1.338 64.419 63.100 -0.032 0.000 0.765 152 P CB -0.153 31.554 31.700 0.012 0.000 0.823 153 G N 1.534 110.338 108.800 0.008 0.000 2.162 153 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 153 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 153 G C 0.360 175.289 174.900 0.048 0.000 0.976 153 G CA 0.399 45.529 45.100 0.050 0.000 0.655 153 G HN 0.794 nan 8.290 nan 0.000 0.533 154 S N -0.757 114.958 115.700 0.025 0.000 2.745 154 S HA 0.973 5.443 4.470 -0.000 0.000 0.292 154 S C 0.068 174.691 174.600 0.038 0.000 1.133 154 S CA 0.487 58.708 58.200 0.036 0.000 0.998 154 S CB 2.605 65.816 63.200 0.019 0.000 1.087 154 S HN 2.007 nan 8.310 nan 0.000 0.551 155 A N -0.352 122.508 122.820 0.066 0.000 2.566 155 A HA 0.840 5.159 4.320 -0.000 0.000 0.292 155 A C -1.216 176.392 177.584 0.040 0.000 1.112 155 A CA -0.734 51.354 52.037 0.084 0.000 0.707 155 A CB 1.612 20.742 19.000 0.216 0.000 1.302 155 A HN 1.693 nan 8.150 nan 0.000 0.409 156 V N 0.345 120.236 119.914 -0.039 0.000 2.668 156 V HA 0.746 4.866 4.120 -0.000 0.000 0.304 156 V C -0.326 175.542 176.094 -0.376 0.000 1.071 156 V CA 0.136 62.334 62.300 -0.170 0.000 0.894 156 V CB 1.492 33.247 31.823 -0.114 0.000 1.008 156 V HN 1.961 nan 8.190 nan 0.000 0.425 157 A N 6.339 128.740 122.820 -0.699 0.000 2.276 157 A HA 0.854 5.174 4.320 -0.000 0.000 0.316 157 A C -0.412 176.878 177.584 -0.490 0.000 1.229 157 A CA -0.069 51.356 52.037 -1.020 0.000 0.851 157 A CB 1.279 19.168 19.000 -1.852 0.000 1.165 157 A HN 1.910 nan 8.150 nan 0.000 0.513 158 V N -0.040 119.684 119.914 -0.318 0.000 2.769 158 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 158 V C -0.615 175.458 176.094 -0.034 0.000 1.061 158 V CA -0.870 61.364 62.300 -0.110 0.000 0.931 158 V CB 2.019 33.861 31.823 0.031 0.000 1.010 158 V HN 0.730 nan 8.190 nan 0.000 0.433 159 D N 4.346 124.745 120.400 -0.002 0.000 2.522 159 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 159 D C -0.181 176.168 176.300 0.082 0.000 1.149 159 D CA -0.451 53.568 54.000 0.031 0.000 0.981 159 D CB 0.177 40.969 40.800 -0.013 0.000 1.041 159 D HN 0.758 nan 8.370 nan 0.000 0.518 160 W N 5.451 126.718 121.300 -0.055 0.000 2.210 160 W HA 0.184 4.844 4.660 0.000 0.000 0.330 160 W C -2.114 174.381 176.519 -0.041 0.000 1.334 160 W CA -1.495 55.824 57.345 -0.042 0.000 1.227 160 W CB 1.285 30.725 29.460 -0.033 0.000 1.178 160 W HN 0.344 nan 8.180 nan 0.000 0.560 161 P HA 0.273 nan 4.420 nan 0.000 0.239 161 P C 0.118 177.013 177.300 -0.674 0.000 1.880 161 P CA -0.055 62.161 63.100 -1.474 0.000 1.088 161 P CB 0.445 30.900 31.700 -2.076 0.000 1.721 162 R N 0.903 121.203 120.500 -0.333 0.000 2.084 162 R HA 0.229 4.569 4.340 -0.000 0.000 0.209 162 R C 0.948 177.169 176.300 -0.132 0.000 1.173 162 R CA 0.693 56.666 56.100 -0.210 0.000 1.053 162 R CB 0.279 30.492 30.300 -0.145 0.000 0.948 162 R HN 0.276 nan 8.270 nan 0.000 0.460 163 R N -0.846 119.608 120.500 -0.077 0.000 2.733 163 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 163 R C -1.234 175.046 176.300 -0.032 0.000 1.029 163 R CA -0.872 55.199 56.100 -0.049 0.000 0.888 163 R CB 1.136 31.403 30.300 -0.054 0.000 1.251 163 R HN -0.203 nan 8.270 nan 0.000 0.464 164 V N 2.522 122.413 119.914 -0.038 0.000 2.614 164 V HA 0.087 4.207 4.120 -0.000 0.000 0.291 164 V C 1.269 177.311 176.094 -0.086 0.000 1.049 164 V CA -0.113 62.149 62.300 -0.063 0.000 1.038 164 V CB 1.054 32.841 31.823 -0.060 0.000 0.980 164 V HN 0.642 nan 8.190 nan 0.000 0.481 165 L N 4.773 125.914 121.223 -0.136 0.000 2.221 165 L HA 0.325 4.665 4.340 -0.000 0.000 0.202 165 L C 0.416 177.209 176.870 -0.128 0.000 1.074 165 L CA 0.888 55.648 54.840 -0.132 0.000 0.795 165 L CB 0.485 42.438 42.059 -0.177 0.000 0.960 165 L HN 0.508 nan 8.230 nan 0.000 0.458 166 V N -0.720 119.083 119.914 -0.185 0.000 3.234 166 V HA 0.348 4.468 4.120 -0.000 0.000 0.280 166 V C -1.584 174.418 176.094 -0.153 0.000 1.580 166 V CA -0.791 61.431 62.300 -0.130 0.000 1.032 166 V CB 2.459 34.234 31.823 -0.079 0.000 1.203 166 V HN 0.111 nan 8.190 nan 0.000 0.459 167 R N 3.117 123.575 120.500 -0.070 0.000 2.514 167 R HA 0.714 5.054 4.340 -0.000 0.000 0.301 167 R C -1.528 174.784 176.300 0.019 0.000 0.962 167 R CA -0.811 55.262 56.100 -0.044 0.000 0.882 167 R CB 2.090 32.371 30.300 -0.032 0.000 1.143 167 R HN 0.480 nan 8.270 nan 0.000 0.452 168 L N 2.215 123.474 121.223 0.060 0.000 2.353 168 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 168 L C -1.204 175.713 176.870 0.078 0.000 1.003 168 L CA -0.184 54.721 54.840 0.109 0.000 0.862 168 L CB 1.510 43.705 42.059 0.226 0.000 1.221 168 L HN 0.779 nan 8.230 nan 0.000 0.430 169 A N 6.243 129.095 122.820 0.053 0.000 2.304 169 A HA 0.779 5.099 4.320 -0.000 0.000 0.314 169 A C -0.841 176.767 177.584 0.040 0.000 1.187 169 A CA -0.561 51.499 52.037 0.039 0.000 0.810 169 A CB 0.618 19.631 19.000 0.022 0.000 1.183 169 A HN 0.699 nan 8.150 nan 0.000 0.487 170 L N 0.000 121.248 121.223 0.041 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.863 54.840 0.038 0.000 0.813 170 L CB 0.000 42.086 42.059 0.044 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502