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 1lhc_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.056 0.000 1.063 16 I CA 0.000 61.336 61.300 0.059 0.000 1.566 16 I CB 0.000 38.019 38.000 0.031 0.000 1.214 17 V N 5.604 125.557 119.914 0.066 0.000 2.384 17 V HA 0.494 4.567 4.120 -0.077 0.000 0.287 17 V C 0.554 176.687 176.094 0.065 0.000 1.020 17 V CA -0.305 62.031 62.300 0.060 0.000 0.850 17 V CB 1.339 33.199 31.823 0.060 0.000 0.987 17 V HN 0.865 nan 8.190 nan 0.000 0.436 18 E N 1.702 121.932 120.200 0.051 0.000 2.759 18 E HA -0.158 4.146 4.350 -0.077 0.000 0.280 18 E C 0.581 177.212 176.600 0.052 0.000 1.009 18 E CA 0.972 57.401 56.400 0.048 0.000 0.849 18 E CB -1.207 28.526 29.700 0.056 0.000 1.415 18 E HN 0.975 nan 8.360 nan 0.000 0.412 19 G N -0.557 108.269 108.800 0.042 0.000 2.531 19 G HA2 0.643 4.557 3.960 -0.077 0.000 0.281 19 G HA3 0.643 4.557 3.960 -0.077 0.000 0.281 19 G C -0.182 174.729 174.900 0.018 0.000 1.382 19 G CA 0.173 45.292 45.100 0.032 0.000 1.045 19 G HN 0.095 nan 8.290 nan 0.000 0.533 20 S N -1.072 114.631 115.700 0.005 0.000 2.618 20 S HA 0.416 4.840 4.470 -0.077 0.000 0.277 20 S C -1.568 173.025 174.600 -0.011 0.000 1.138 20 S CA -0.652 57.549 58.200 0.002 0.000 0.844 20 S CB 1.903 65.108 63.200 0.007 0.000 1.127 20 S HN 0.507 nan 8.310 nan 0.000 0.474 21 D N 2.117 122.516 120.400 -0.002 0.000 2.455 21 D HA 0.433 5.027 4.640 -0.077 0.000 0.241 21 D C 0.253 176.561 176.300 0.012 0.000 1.138 21 D CA 0.307 54.307 54.000 -0.000 0.000 0.877 21 D CB 0.647 41.467 40.800 0.033 0.000 1.187 21 D HN 0.643 nan 8.370 nan 0.000 0.451 22 A N 2.940 125.767 122.820 0.012 0.000 2.386 22 A HA 0.187 4.461 4.320 -0.077 0.000 0.248 22 A C 0.535 178.175 177.584 0.093 0.000 1.082 22 A CA -0.380 51.665 52.037 0.013 0.000 0.789 22 A CB 0.329 19.309 19.000 -0.033 0.000 1.025 22 A HN 0.543 nan 8.150 nan 0.000 0.490 23 E N 0.663 120.859 120.200 -0.008 0.000 2.374 23 E HA 0.213 4.517 4.350 -0.077 0.000 0.260 23 E C -0.253 176.267 176.600 -0.134 0.000 1.101 23 E CA -0.597 55.770 56.400 -0.055 0.000 0.907 23 E CB 0.576 30.236 29.700 -0.068 0.000 1.014 23 E HN 0.458 nan 8.360 nan 0.000 0.427 24 I N 1.663 122.104 120.570 -0.216 0.000 2.683 24 I HA -0.032 4.091 4.170 -0.077 0.000 0.286 24 I C 1.473 177.519 176.117 -0.118 0.000 1.175 24 I CA 1.025 62.175 61.300 -0.249 0.000 1.429 24 I CB -0.317 37.572 38.000 -0.186 0.000 1.371 24 I HN 0.931 nan 8.210 nan 0.000 0.569 25 G N 5.330 114.085 108.800 -0.076 0.000 2.155 25 G HA2 -0.332 3.581 3.960 -0.077 0.000 0.257 25 G HA3 -0.332 3.581 3.960 -0.077 0.000 0.257 25 G C 0.978 175.714 174.900 -0.273 0.000 0.983 25 G CA 0.627 45.646 45.100 -0.135 0.000 0.676 25 G HN 0.614 nan 8.290 nan 0.000 0.528 26 M N -0.102 119.331 119.600 -0.278 0.000 2.200 26 M HA 0.092 4.526 4.480 -0.077 0.000 0.265 26 M C 0.770 176.687 176.300 -0.639 0.000 1.066 26 M CA 1.868 56.951 55.300 -0.361 0.000 1.127 26 M CB 0.205 32.658 32.600 -0.245 0.000 1.379 26 M HN 0.208 nan 8.290 nan 0.000 0.420 27 S N 0.725 116.000 115.700 -0.708 0.000 2.112 27 S HA 0.276 4.700 4.470 -0.077 0.000 0.151 27 S C -1.997 171.928 174.600 -1.126 0.000 1.723 27 S CA -1.016 56.459 58.200 -1.208 0.000 1.263 27 S CB 0.890 63.654 63.200 -0.727 0.000 1.194 27 S HN 0.277 nan 8.310 nan 0.000 0.419 28 P HA -0.030 nan 4.420 nan 0.000 0.234 28 P C 0.590 177.707 177.300 -0.305 0.000 1.167 28 P CA 0.592 63.383 63.100 -0.516 0.000 0.763 28 P CB -0.245 31.240 31.700 -0.359 0.000 0.835 29 W N -0.651 120.625 121.300 -0.041 0.000 3.197 29 W HA 0.372 4.991 4.660 -0.069 0.000 0.274 29 W C 0.668 177.200 176.519 0.022 0.000 1.297 29 W CA -0.603 56.729 57.345 -0.023 0.000 1.662 29 W CB -1.544 27.893 29.460 -0.039 0.000 1.106 29 W HN -0.151 nan 8.180 nan 0.000 0.663 30 Q N 2.382 122.177 119.800 -0.008 0.000 2.274 30 Q HA 0.270 4.563 4.340 -0.077 0.000 0.280 30 Q C -0.749 175.380 176.000 0.216 0.000 1.047 30 Q CA 0.370 56.235 55.803 0.103 0.000 0.907 30 Q CB 0.790 29.470 28.738 -0.097 0.000 1.171 30 Q HN 0.126 nan 8.270 nan 0.000 0.381 31 V N 5.731 125.813 119.914 0.279 0.000 2.680 31 V HA 0.430 4.504 4.120 -0.077 0.000 0.309 31 V C -0.314 176.004 176.094 0.373 0.000 1.052 31 V CA -0.894 61.579 62.300 0.290 0.000 0.908 31 V CB 1.866 33.822 31.823 0.221 0.000 1.001 31 V HN 0.951 nan 8.190 nan 0.000 0.431 32 M N 4.835 124.600 119.600 0.276 0.000 2.180 32 M HA 0.562 4.995 4.480 -0.077 0.000 0.350 32 M C -1.484 174.909 176.300 0.155 0.000 1.125 32 M CA -0.495 54.913 55.300 0.181 0.000 1.031 32 M CB 0.945 33.424 32.600 -0.202 0.000 1.623 32 M HN 0.545 nan 8.290 nan 0.000 0.451 33 L N 5.664 126.994 121.223 0.178 0.000 2.276 33 L HA 0.497 4.790 4.340 -0.077 0.000 0.286 33 L C -1.161 175.826 176.870 0.194 0.000 1.061 33 L CA -0.274 54.660 54.840 0.157 0.000 0.807 33 L CB 0.956 43.085 42.059 0.117 0.000 1.177 33 L HN 0.654 nan 8.230 nan 0.000 0.429 34 F N 3.771 123.718 119.950 -0.005 0.000 2.561 34 F HA 0.521 5.013 4.527 -0.058 0.000 0.313 34 F C 0.166 175.955 175.800 -0.018 0.000 1.126 34 F CA -0.793 57.192 58.000 -0.025 0.000 0.918 34 F CB 1.268 40.239 39.000 -0.047 0.000 1.199 34 F HN 0.479 nan 8.300 nan 0.000 0.444 35 R N 1.582 121.797 120.500 -0.475 0.000 2.523 35 R HA 0.647 4.940 4.340 -0.077 0.000 0.223 35 R C -0.678 175.387 176.300 -0.391 0.000 1.280 35 R CA -0.525 55.386 56.100 -0.315 0.000 1.047 35 R CB -0.258 29.910 30.300 -0.219 0.000 1.650 35 R HN 0.504 nan 8.270 nan 0.000 0.545 36 S N 2.184 117.832 115.700 -0.088 0.000 2.507 36 S HA 0.119 4.543 4.470 -0.077 0.000 0.299 36 S C -1.717 172.832 174.600 -0.085 0.000 1.214 36 S CA -0.977 57.178 58.200 -0.074 0.000 1.137 36 S CB -0.487 62.685 63.200 -0.046 0.000 1.009 36 S HN 0.499 nan 8.310 nan 0.000 0.512 37 P HA 0.139 nan 4.420 nan 0.000 0.275 37 P C -0.594 176.590 177.300 -0.194 0.000 1.228 37 P CA -0.546 62.489 63.100 -0.108 0.000 0.786 37 P CB 0.548 32.194 31.700 -0.091 0.000 0.927 38 Q N 1.657 121.350 119.800 -0.177 0.000 2.271 38 Q HA 0.138 4.432 4.340 -0.077 0.000 0.273 38 Q C 0.320 176.034 176.000 -0.478 0.000 1.051 38 Q CA 0.694 56.297 55.803 -0.332 0.000 0.901 38 Q CB 0.281 29.039 28.738 0.034 0.000 1.174 38 Q HN 0.552 nan 8.270 nan 0.000 0.385 39 E N 1.617 121.205 120.200 -1.022 0.000 2.392 39 E HA 0.256 4.560 4.350 -0.077 0.000 0.281 39 E C -1.633 174.613 176.600 -0.589 0.000 1.088 39 E CA -0.867 55.190 56.400 -0.572 0.000 0.850 39 E CB 0.511 30.049 29.700 -0.271 0.000 1.267 39 E HN 0.438 nan 8.360 nan 0.000 0.438 40 L N 3.452 124.586 121.223 -0.148 0.000 2.385 40 L HA 0.244 4.538 4.340 -0.077 0.000 0.281 40 L C 0.045 176.916 176.870 0.001 0.000 1.106 40 L CA -0.275 54.580 54.840 0.025 0.000 0.856 40 L CB 0.180 42.290 42.059 0.085 0.000 1.186 40 L HN 0.711 nan 8.230 nan 0.000 0.453 41 L N 4.604 125.836 121.223 0.014 0.000 2.130 41 L HA 0.159 4.453 4.340 -0.077 0.000 0.200 41 L C 0.560 177.473 176.870 0.072 0.000 1.075 41 L CA 0.322 55.175 54.840 0.022 0.000 0.768 41 L CB 0.083 42.139 42.059 -0.004 0.000 0.933 41 L HN 0.616 nan 8.230 nan 0.000 0.451 42 c N -2.194 116.471 118.600 0.108 0.000 3.284 42 c HA 0.588 5.112 4.570 -0.077 0.000 0.348 42 c C 0.287 174.499 174.090 0.205 0.000 1.448 42 c CA -0.925 55.484 56.329 0.133 0.000 1.223 42 c CB 0.974 43.524 42.510 0.066 0.000 1.588 42 c HN 0.447 nan 8.230 nan 0.000 0.451 43 G N -0.025 108.902 108.800 0.212 0.000 2.535 43 G HA2 0.875 4.788 3.960 -0.077 0.000 0.303 43 G HA3 0.875 4.788 3.960 -0.077 0.000 0.303 43 G C -0.655 174.367 174.900 0.202 0.000 1.237 43 G CA 0.453 45.708 45.100 0.259 0.000 0.986 43 G HN 1.706 nan 8.290 nan 0.000 0.494 44 A N -1.009 121.943 122.820 0.220 0.000 2.483 44 A HA 0.825 5.099 4.320 -0.077 0.000 0.294 44 A C -0.477 177.240 177.584 0.221 0.000 1.077 44 A CA 0.174 52.330 52.037 0.198 0.000 0.633 44 A CB 0.925 20.035 19.000 0.184 0.000 1.318 44 A HN 2.144 nan 8.150 nan 0.000 0.455 45 S N -0.044 115.786 115.700 0.216 0.000 2.546 45 S HA 0.703 5.127 4.470 -0.077 0.000 0.274 45 S C -1.094 173.637 174.600 0.218 0.000 1.121 45 S CA -0.673 57.670 58.200 0.238 0.000 0.887 45 S CB 1.642 64.962 63.200 0.199 0.000 1.094 45 S HN 1.419 nan 8.310 nan 0.000 0.474 46 L N 4.317 125.684 121.223 0.240 0.000 2.265 46 L HA 0.492 4.786 4.340 -0.077 0.000 0.288 46 L C 0.480 177.438 176.870 0.146 0.000 1.058 46 L CA -0.616 54.341 54.840 0.195 0.000 0.809 46 L CB 0.850 43.014 42.059 0.176 0.000 1.179 46 L HN 1.037 nan 8.230 nan 0.000 0.429 47 I N 1.421 122.083 120.570 0.152 0.000 4.070 47 I HA 0.240 4.364 4.170 -0.077 0.000 0.328 47 I C 0.476 176.667 176.117 0.123 0.000 1.298 47 I CA -0.010 61.351 61.300 0.103 0.000 1.173 47 I CB 0.655 38.712 38.000 0.095 0.000 1.051 47 I HN 0.573 nan 8.210 nan 0.000 0.409 48 S N 0.578 116.402 115.700 0.206 0.000 2.655 48 S HA 0.106 4.529 4.470 -0.077 0.000 0.266 48 S C 0.113 174.927 174.600 0.357 0.000 1.149 48 S CA -0.022 58.347 58.200 0.283 0.000 0.818 48 S CB 0.723 64.113 63.200 0.317 0.000 1.130 48 S HN 0.339 nan 8.310 nan 0.000 0.476 49 D N 0.254 120.893 120.400 0.398 0.000 2.310 49 D HA -0.070 4.524 4.640 -0.077 0.000 0.212 49 D C 1.090 177.476 176.300 0.143 0.000 0.965 49 D CA 0.696 54.874 54.000 0.297 0.000 0.879 49 D CB -0.107 40.716 40.800 0.039 0.000 0.921 49 D HN 0.536 nan 8.370 nan 0.000 0.510 50 R N -1.796 118.764 120.500 0.100 0.000 2.521 50 R HA 0.163 4.457 4.340 -0.077 0.000 0.289 50 R C -0.472 175.632 176.300 -0.326 0.000 0.936 50 R CA -0.263 55.759 56.100 -0.130 0.000 1.089 50 R CB 0.635 30.786 30.300 -0.249 0.000 1.348 50 R HN 0.070 nan 8.270 nan 0.000 0.536 51 W N 0.765 122.124 121.300 0.098 0.000 2.656 51 W HA 0.479 5.092 4.660 -0.077 0.000 0.327 51 W C -0.513 176.066 176.519 0.100 0.000 1.041 51 W CA -0.670 56.727 57.345 0.088 0.000 1.229 51 W CB 1.796 31.291 29.460 0.058 0.000 1.397 51 W HN -0.370 nan 8.180 nan 0.000 0.479 52 V N 4.655 124.785 119.914 0.359 0.000 2.555 52 V HA 0.449 4.523 4.120 -0.077 0.000 0.302 52 V C -0.881 175.384 176.094 0.286 0.000 1.038 52 V CA -1.089 61.374 62.300 0.272 0.000 0.887 52 V CB 1.668 33.610 31.823 0.199 0.000 0.991 52 V HN 0.333 nan 8.190 nan 0.000 0.434 53 L N 4.128 125.493 121.223 0.238 0.000 2.307 53 L HA 0.854 5.147 4.340 -0.077 0.000 0.284 53 L C -0.045 176.942 176.870 0.194 0.000 1.023 53 L CA 0.898 55.871 54.840 0.222 0.000 0.810 53 L CB 1.756 43.931 42.059 0.194 0.000 1.231 53 L HN 0.867 nan 8.230 nan 0.000 0.423 54 T N 2.928 117.590 114.554 0.181 0.000 2.681 54 T HA 0.826 5.130 4.350 -0.077 0.000 0.296 54 T C -1.245 173.505 174.700 0.083 0.000 1.157 54 T CA -0.060 62.116 62.100 0.126 0.000 1.025 54 T CB 1.252 70.183 68.868 0.104 0.000 1.441 54 T HN 0.840 nan 8.240 nan 0.000 0.504 55 A N 0.631 123.449 122.820 -0.005 0.000 2.327 55 A HA 0.720 4.993 4.320 -0.077 0.000 0.283 55 A C 1.484 178.953 177.584 -0.190 0.000 1.127 55 A CA 0.243 52.228 52.037 -0.086 0.000 0.810 55 A CB 0.261 19.174 19.000 -0.144 0.000 1.066 55 A HN 1.185 nan 8.150 nan 0.000 0.492 56 A N 1.055 123.702 122.820 -0.287 0.000 1.972 56 A HA -0.153 4.120 4.320 -0.077 0.000 0.219 56 A C 1.784 179.135 177.584 -0.388 0.000 1.169 56 A CA 1.759 53.514 52.037 -0.470 0.000 0.635 56 A CB -1.005 17.365 19.000 -1.051 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.446 57 H N -1.759 117.159 119.070 -0.252 0.000 2.545 57 H HA -0.073 4.437 4.556 -0.077 0.000 0.282 57 H C 1.763 177.113 175.328 0.037 0.000 1.020 57 H CA 1.317 57.387 56.048 0.037 0.000 1.243 57 H CB -0.715 29.156 29.762 0.182 0.000 1.377 57 H HN 0.422 nan 8.280 nan 0.000 0.581 58 c N 1.197 119.585 118.600 -0.352 0.000 2.432 58 c HA 0.149 4.672 4.570 -0.077 0.000 0.280 58 c C 1.592 175.652 174.090 -0.050 0.000 1.353 58 c CA -0.051 56.169 56.329 -0.182 0.000 1.766 58 c CB -0.692 41.716 42.510 -0.169 0.000 1.924 58 c HN 0.351 nan 8.230 nan 0.000 0.509 59 L N 0.215 121.411 121.223 -0.046 0.000 2.365 59 L HA 0.432 4.726 4.340 -0.077 0.000 0.267 59 L C 0.721 177.590 176.870 -0.001 0.000 1.033 59 L CA -0.184 54.647 54.840 -0.015 0.000 0.802 59 L CB 0.854 42.907 42.059 -0.009 0.000 1.267 59 L HN 0.127 nan 8.230 nan 0.000 0.457 60 T N -3.554 110.982 114.554 -0.030 0.000 2.936 60 T HA 0.195 4.499 4.350 -0.077 0.000 0.282 60 T C 0.867 175.548 174.700 -0.032 0.000 1.003 60 T CA -0.742 61.337 62.100 -0.035 0.000 1.005 60 T CB 1.300 70.145 68.868 -0.037 0.000 1.097 60 T HN 0.641 nan 8.240 nan 0.000 0.532 61 E N 1.335 121.510 120.200 -0.041 0.000 2.160 61 E HA -0.211 4.093 4.350 -0.077 0.000 0.195 61 E C 1.462 178.047 176.600 -0.025 0.000 0.991 61 E CA 1.369 57.747 56.400 -0.036 0.000 0.810 61 E CB -0.911 28.757 29.700 -0.054 0.000 0.742 61 E HN 0.796 nan 8.360 nan 0.000 0.466 62 N N 0.865 119.549 118.700 -0.027 0.000 2.396 62 N HA -0.088 4.606 4.740 -0.077 0.000 0.180 62 N C 0.877 176.377 175.510 -0.017 0.000 1.028 62 N CA 0.791 53.828 53.050 -0.021 0.000 0.893 62 N CB 0.039 38.512 38.487 -0.024 0.000 0.967 62 N HN 0.140 nan 8.380 nan 0.000 0.440 63 D N 0.638 121.026 120.400 -0.020 0.000 2.234 63 D HA 0.054 4.647 4.640 -0.077 0.000 0.205 63 D C 0.704 176.993 176.300 -0.018 0.000 0.962 63 D CA 0.790 54.775 54.000 -0.024 0.000 0.855 63 D CB 0.391 41.173 40.800 -0.030 0.000 0.951 63 D HN 0.239 nan 8.370 nan 0.000 0.500 64 L N -0.560 120.663 121.223 -0.000 0.000 2.256 64 L HA 0.564 4.858 4.340 -0.077 0.000 0.261 64 L C -0.875 176.029 176.870 0.056 0.000 1.022 64 L CA -1.109 53.745 54.840 0.025 0.000 0.828 64 L CB 1.589 43.663 42.059 0.026 0.000 1.374 64 L HN -0.270 nan 8.230 nan 0.000 0.436 65 L N 0.759 122.046 121.223 0.106 0.000 2.422 65 L HA 0.646 4.940 4.340 -0.077 0.000 0.264 65 L C -0.719 176.228 176.870 0.128 0.000 0.984 65 L CA -0.523 54.387 54.840 0.117 0.000 0.819 65 L CB 2.436 44.597 42.059 0.169 0.000 1.330 65 L HN 0.357 nan 8.230 nan 0.000 0.410 66 V N 1.055 121.023 119.914 0.088 0.000 2.435 66 V HA 0.718 4.791 4.120 -0.077 0.000 0.290 66 V C -0.303 175.827 176.094 0.059 0.000 1.030 66 V CA -0.723 61.631 62.300 0.090 0.000 0.881 66 V CB 1.456 33.333 31.823 0.090 0.000 0.983 66 V HN 0.725 nan 8.190 nan 0.000 0.445 67 R N 5.421 125.946 120.500 0.041 0.000 2.337 67 R HA 0.714 5.007 4.340 -0.077 0.000 0.319 67 R C -0.986 175.339 176.300 0.042 0.000 0.954 67 R CA -0.499 55.594 56.100 -0.012 0.000 0.840 67 R CB 1.807 32.021 30.300 -0.144 0.000 1.164 67 R HN 0.762 nan 8.270 nan 0.000 0.472 68 I N 0.744 121.350 120.570 0.059 0.000 2.493 68 I HA 0.423 4.547 4.170 -0.077 0.000 0.298 68 I C 0.980 177.148 176.117 0.085 0.000 0.998 68 I CA -0.681 60.679 61.300 0.100 0.000 1.137 68 I CB 1.978 40.046 38.000 0.114 0.000 1.310 68 I HN 0.908 nan 8.210 nan 0.000 0.445 69 G N 3.759 112.625 108.800 0.109 0.000 2.132 69 G HA2 -0.209 3.704 3.960 -0.077 0.000 0.228 69 G HA3 -0.209 3.704 3.960 -0.077 0.000 0.228 69 G C 0.056 174.996 174.900 0.068 0.000 1.000 69 G CA -0.370 44.792 45.100 0.103 0.000 0.693 69 G HN 0.630 nan 8.290 nan 0.000 0.515 70 K N -1.174 119.306 120.400 0.133 0.000 2.154 70 K HA 0.569 4.843 4.320 -0.077 0.000 0.264 70 K C 0.747 177.570 176.600 0.371 0.000 1.008 70 K CA -0.324 56.060 56.287 0.162 0.000 0.937 70 K CB 1.202 33.728 32.500 0.045 0.000 1.002 70 K HN 0.329 nan 8.250 nan 0.000 0.469 71 H N -0.369 118.813 119.070 0.187 0.000 2.089 71 H HA 0.115 4.612 4.556 -0.098 0.000 0.206 71 H C 0.013 175.540 175.328 0.331 0.000 0.872 71 H CA 0.252 56.427 56.048 0.211 0.000 0.979 71 H CB 0.439 30.219 29.762 0.030 0.000 1.266 71 H HN 0.459 nan 8.280 nan 0.000 0.389 72 S N 1.059 116.821 115.700 0.104 0.000 2.528 72 S HA 0.127 4.550 4.470 -0.077 0.000 0.277 72 S C 1.471 175.998 174.600 -0.121 0.000 1.297 72 S CA -0.264 57.932 58.200 -0.006 0.000 1.052 72 S CB 0.754 63.938 63.200 -0.027 0.000 0.917 72 S HN 0.540 nan 8.310 nan 0.000 0.492 73 R N 2.467 122.886 120.500 -0.134 0.000 2.070 73 R HA -0.098 4.196 4.340 -0.077 0.000 0.232 73 R C 2.053 178.159 176.300 -0.324 0.000 1.138 73 R CA 2.371 58.214 56.100 -0.428 0.000 0.936 73 R CB -0.942 29.296 30.300 -0.104 0.000 0.839 73 R HN 0.833 nan 8.270 nan 0.000 0.429 74 T N -1.724 112.740 114.554 -0.150 0.000 3.031 74 T HA 0.183 4.486 4.350 -0.077 0.000 0.254 74 T C 0.721 175.370 174.700 -0.084 0.000 1.060 74 T CA -0.304 61.742 62.100 -0.091 0.000 1.135 74 T CB 0.040 68.892 68.868 -0.027 0.000 0.896 74 T HN -0.010 nan 8.240 nan 0.000 0.472 75 R N 1.229 121.681 120.500 -0.080 0.000 2.594 75 R HA 0.471 4.765 4.340 -0.077 0.000 0.272 75 R C -0.067 176.199 176.300 -0.056 0.000 1.074 75 R CA -1.073 54.997 56.100 -0.050 0.000 1.105 75 R CB -0.253 30.015 30.300 -0.052 0.000 1.008 75 R HN 0.460 nan 8.270 nan 0.000 0.472 76 Y N 1.038 121.263 120.300 -0.126 0.000 2.677 76 Y HA 0.283 4.806 4.550 -0.044 0.000 0.428 76 Y C 1.326 177.161 175.900 -0.108 0.000 1.390 76 Y CA -0.000 58.015 58.100 -0.141 0.000 1.815 76 Y CB 0.519 38.908 38.460 -0.119 0.000 1.738 76 Y HN 0.548 nan 8.280 nan 0.000 0.662 77 R N -1.281 118.770 120.500 -0.749 0.000 3.246 77 R HA 0.164 4.458 4.340 -0.077 0.000 0.144 77 R C 0.495 176.607 176.300 -0.314 0.000 0.772 77 R CA 0.408 56.167 56.100 -0.569 0.000 1.364 77 R CB 0.160 30.381 30.300 -0.132 0.000 1.665 77 R HN 0.576 nan 8.270 nan 0.000 0.520 78 N N 0.546 119.104 118.700 -0.237 0.000 2.205 78 N HA 0.109 4.803 4.740 -0.077 0.000 0.201 78 N C 1.029 176.462 175.510 -0.128 0.000 1.128 78 N CA 0.347 53.320 53.050 -0.129 0.000 0.867 78 N CB 1.374 39.812 38.487 -0.083 0.000 0.996 78 N HN 0.387 nan 8.380 nan 0.000 0.503 79 I N -0.388 120.053 120.570 -0.215 0.000 3.570 79 I HA 0.168 4.292 4.170 -0.077 0.000 0.270 79 I C 0.386 176.416 176.117 -0.146 0.000 1.162 79 I CA -0.094 61.074 61.300 -0.219 0.000 1.413 79 I CB 0.314 38.034 38.000 -0.467 0.000 1.437 79 I HN -0.091 nan 8.210 nan 0.000 0.457 80 E N 2.744 122.823 120.200 -0.201 0.000 2.374 80 E HA 0.258 4.561 4.350 -0.077 0.000 0.260 80 E C -0.996 175.572 176.600 -0.053 0.000 1.101 80 E CA -0.586 55.744 56.400 -0.117 0.000 0.907 80 E CB 0.853 30.456 29.700 -0.160 0.000 1.014 80 E HN 0.260 nan 8.360 nan 0.000 0.427 81 K N 1.946 122.353 120.400 0.012 0.000 2.378 81 K HA 0.468 4.741 4.320 -0.077 0.000 0.252 81 K C -0.830 175.800 176.600 0.051 0.000 0.931 81 K CA -0.573 55.742 56.287 0.048 0.000 0.794 81 K CB 1.782 34.322 32.500 0.066 0.000 1.181 81 K HN 0.453 nan 8.250 nan 0.000 0.425 82 I N 1.813 122.419 120.570 0.060 0.000 2.404 82 I HA 0.299 4.423 4.170 -0.077 0.000 0.293 82 I C -0.427 175.714 176.117 0.039 0.000 0.992 82 I CA -0.486 60.840 61.300 0.043 0.000 1.149 82 I CB 2.006 40.028 38.000 0.037 0.000 1.315 82 I HN 0.549 nan 8.210 nan 0.000 0.446 83 S N 6.235 121.958 115.700 0.038 0.000 2.568 83 S HA 0.658 5.082 4.470 -0.077 0.000 0.293 83 S C -0.500 174.115 174.600 0.026 0.000 1.089 83 S CA -1.002 57.216 58.200 0.029 0.000 0.945 83 S CB 2.129 65.346 63.200 0.029 0.000 1.077 83 S HN 0.435 nan 8.310 nan 0.000 0.485 84 M N 1.987 121.593 119.600 0.011 0.000 2.342 84 M HA 0.454 4.888 4.480 -0.077 0.000 0.332 84 M C -0.960 175.333 176.300 -0.011 0.000 1.166 84 M CA -0.478 54.824 55.300 0.003 0.000 1.086 84 M CB 0.608 33.205 32.600 -0.005 0.000 1.541 84 M HN 0.450 nan 8.290 nan 0.000 0.462 85 L N 1.011 122.225 121.223 -0.015 0.000 2.325 85 L HA 0.308 4.602 4.340 -0.077 0.000 0.279 85 L C 1.082 177.919 176.870 -0.054 0.000 1.054 85 L CA -0.244 54.575 54.840 -0.034 0.000 0.804 85 L CB 1.194 43.242 42.059 -0.019 0.000 1.200 85 L HN 0.815 nan 8.230 nan 0.000 0.436 86 E N 1.954 122.105 120.200 -0.081 0.000 2.075 86 E HA 0.023 4.327 4.350 -0.077 0.000 0.190 86 E C 0.152 176.688 176.600 -0.106 0.000 0.969 86 E CA 0.613 56.961 56.400 -0.086 0.000 0.815 86 E CB 0.654 30.296 29.700 -0.097 0.000 0.776 86 E HN 0.523 nan 8.360 nan 0.000 0.457 87 K N -0.101 120.220 120.400 -0.130 0.000 2.562 87 K HA 0.397 4.671 4.320 -0.077 0.000 0.267 87 K C -1.752 174.701 176.600 -0.245 0.000 0.938 87 K CA -0.493 55.651 56.287 -0.240 0.000 0.840 87 K CB 1.500 33.782 32.500 -0.363 0.000 1.390 87 K HN -0.022 nan 8.250 nan 0.000 0.428 88 I N 3.831 124.198 120.570 -0.339 0.000 2.412 88 I HA 0.365 4.489 4.170 -0.077 0.000 0.296 88 I C -1.172 174.729 176.117 -0.361 0.000 0.987 88 I CA -0.918 60.272 61.300 -0.185 0.000 1.180 88 I CB 1.197 39.153 38.000 -0.073 0.000 1.340 88 I HN 0.587 nan 8.210 nan 0.000 0.455 89 Y N 6.230 126.624 120.300 0.157 0.000 2.332 89 Y HA 0.450 4.953 4.550 -0.078 0.000 0.326 89 Y C -0.163 175.965 175.900 0.379 0.000 0.978 89 Y CA -0.904 57.341 58.100 0.242 0.000 1.205 89 Y CB 1.096 39.702 38.460 0.244 0.000 1.131 89 Y HN 0.213 nan 8.280 nan 0.000 0.462 90 I N 2.834 123.644 120.570 0.401 0.000 2.428 90 I HA 0.133 4.257 4.170 -0.077 0.000 0.296 90 I C 0.671 176.912 176.117 0.208 0.000 0.985 90 I CA -0.743 60.720 61.300 0.272 0.000 1.260 90 I CB 0.909 39.015 38.000 0.176 0.000 1.389 90 I HN 0.678 nan 8.210 nan 0.000 0.484 91 H N 8.176 127.058 119.070 -0.314 0.000 3.125 91 H HA 0.018 4.528 4.556 -0.078 0.000 0.310 91 H C -1.465 173.751 175.328 -0.187 0.000 0.980 91 H CA -0.621 54.963 56.048 -0.774 0.000 1.422 91 H CB 1.205 30.415 29.762 -0.919 0.000 1.432 91 H HN 0.317 nan 8.280 nan 0.000 0.577 92 P HA -0.129 nan 4.420 nan 0.000 0.221 92 P C 0.436 177.813 177.300 0.130 0.000 1.145 92 P CA 1.296 64.406 63.100 0.015 0.000 0.795 92 P CB 0.219 31.905 31.700 -0.023 0.000 0.775 93 R N -1.662 119.038 120.500 0.333 0.000 2.586 93 R HA 0.140 4.434 4.340 -0.077 0.000 0.336 93 R C 0.177 176.562 176.300 0.142 0.000 1.060 93 R CA -0.716 55.519 56.100 0.225 0.000 1.079 93 R CB -0.322 30.082 30.300 0.173 0.000 1.317 93 R HN 0.134 nan 8.270 nan 0.000 0.568 94 Y N 1.987 122.323 120.300 0.060 0.000 2.620 94 Y HA 0.005 4.509 4.550 -0.076 0.000 0.330 94 Y C -0.021 175.883 175.900 0.006 0.000 1.186 94 Y CA -0.728 57.381 58.100 0.015 0.000 1.467 94 Y CB 0.255 38.776 38.460 0.101 0.000 1.262 94 Y HN -0.081 nan 8.280 nan 0.000 0.550 95 N N 8.429 126.954 118.700 -0.292 0.000 2.949 95 N HA 0.051 4.745 4.740 -0.077 0.000 0.243 95 N C -0.530 174.606 175.510 -0.622 0.000 1.113 95 N CA -0.694 52.058 53.050 -0.497 0.000 0.980 95 N CB -0.233 38.075 38.487 -0.300 0.000 1.256 95 N HN 0.785 nan 8.380 nan 0.000 0.508 96 W N 3.492 124.270 121.300 -0.871 0.000 1.992 96 W HA 0.215 4.829 4.660 -0.077 0.000 0.449 96 W C 0.835 177.161 176.519 -0.322 0.000 0.617 96 W CA -0.656 56.310 57.345 -0.632 0.000 2.341 96 W CB -0.738 28.358 29.460 -0.608 0.000 1.156 96 W HN 0.514 nan 8.180 nan 0.000 0.538 97 E N 3.157 123.150 120.200 -0.345 0.000 2.241 97 E HA -0.373 3.931 4.350 -0.077 0.000 0.244 97 E C 1.237 177.661 176.600 -0.294 0.000 1.070 97 E CA 3.150 59.386 56.400 -0.274 0.000 0.998 97 E CB -0.244 29.306 29.700 -0.250 0.000 0.879 97 E HN 0.435 nan 8.360 nan 0.000 0.501 98 N N -0.625 117.894 118.700 -0.302 0.000 2.241 98 N HA 0.066 4.760 4.740 -0.077 0.000 0.238 98 N C 0.254 175.554 175.510 -0.350 0.000 1.244 98 N CA 0.206 53.016 53.050 -0.400 0.000 0.880 98 N CB 0.232 38.520 38.487 -0.333 0.000 1.179 98 N HN 0.420 nan 8.380 nan 0.000 0.513 99 L N -0.465 120.647 121.223 -0.185 0.000 4.232 99 L HA -0.243 4.051 4.340 -0.077 0.000 0.415 99 L C -0.492 176.479 176.870 0.168 0.000 1.168 99 L CA 0.730 55.619 54.840 0.082 0.000 0.966 99 L CB -1.792 40.321 42.059 0.090 0.000 2.052 99 L HN 0.258 nan 8.230 nan 0.000 0.887 100 D N 1.477 121.901 120.400 0.040 0.000 2.488 100 D HA 0.148 4.742 4.640 -0.077 0.000 0.238 100 D C 0.905 177.255 176.300 0.083 0.000 1.138 100 D CA 0.578 54.608 54.000 0.050 0.000 0.873 100 D CB 0.407 41.187 40.800 -0.033 0.000 1.183 100 D HN 0.212 nan 8.370 nan 0.000 0.458 101 R N 1.655 122.172 120.500 0.028 0.000 3.261 101 R HA -0.209 4.085 4.340 -0.077 0.000 0.257 101 R C -0.831 175.480 176.300 0.019 0.000 1.014 101 R CA 0.467 56.504 56.100 -0.105 0.000 0.681 101 R CB -1.778 28.275 30.300 -0.412 0.000 1.155 101 R HN 0.451 nan 8.270 nan 0.000 0.424 102 D N 1.478 121.945 120.400 0.111 0.000 2.508 102 D HA 0.383 4.976 4.640 -0.077 0.000 0.224 102 D C -0.173 176.115 176.300 -0.021 0.000 1.171 102 D CA 0.099 54.130 54.000 0.052 0.000 1.006 102 D CB 0.186 41.133 40.800 0.245 0.000 1.073 102 D HN 0.402 nan 8.370 nan 0.000 0.513 103 I N 1.161 121.667 120.570 -0.106 0.000 2.841 103 I HA 0.688 4.812 4.170 -0.077 0.000 0.298 103 I C -1.907 174.242 176.117 0.052 0.000 1.304 103 I CA -0.564 60.750 61.300 0.023 0.000 1.019 103 I CB 1.758 39.821 38.000 0.106 0.000 1.282 103 I HN 0.302 nan 8.210 nan 0.000 0.432 104 A N 6.654 129.616 122.820 0.237 0.000 2.594 104 A HA 0.817 5.091 4.320 -0.077 0.000 0.295 104 A C -2.207 175.637 177.584 0.433 0.000 1.071 104 A CA -0.531 51.734 52.037 0.379 0.000 0.685 104 A CB 1.691 20.806 19.000 0.192 0.000 1.285 104 A HN 0.623 nan 8.150 nan 0.000 0.405 105 L N 1.064 122.595 121.223 0.512 0.000 2.362 105 L HA 0.714 5.008 4.340 -0.077 0.000 0.271 105 L C -0.559 176.626 176.870 0.525 0.000 1.002 105 L CA -0.364 54.754 54.840 0.463 0.000 0.818 105 L CB 2.065 44.303 42.059 0.298 0.000 1.298 105 L HN 0.775 nan 8.230 nan 0.000 0.420 106 M N 3.115 122.988 119.600 0.456 0.000 2.259 106 M HA 0.395 4.829 4.480 -0.077 0.000 0.304 106 M C -0.908 175.465 176.300 0.121 0.000 1.019 106 M CA -0.737 54.725 55.300 0.271 0.000 0.922 106 M CB 2.263 34.960 32.600 0.162 0.000 1.600 106 M HN 0.228 nan 8.290 nan 0.000 0.433 107 K N 4.157 124.480 120.400 -0.128 0.000 2.263 107 K HA 0.577 4.851 4.320 -0.077 0.000 0.272 107 K C -1.379 175.035 176.600 -0.311 0.000 1.033 107 K CA -0.249 55.658 56.287 -0.633 0.000 0.884 107 K CB 0.709 32.774 32.500 -0.725 0.000 1.107 107 K HN 0.742 nan 8.250 nan 0.000 0.460 108 L N 4.878 125.923 121.223 -0.296 0.000 2.439 108 L HA 0.168 4.462 4.340 -0.077 0.000 0.269 108 L C 1.407 178.194 176.870 -0.139 0.000 1.179 108 L CA -0.239 54.514 54.840 -0.144 0.000 0.828 108 L CB 0.683 42.687 42.059 -0.092 0.000 1.106 108 L HN 0.817 nan 8.230 nan 0.000 0.467 109 K N 0.900 121.251 120.400 -0.082 0.000 2.147 109 K HA -0.063 4.211 4.320 -0.077 0.000 0.205 109 K C 0.021 176.586 176.600 -0.058 0.000 1.049 109 K CA 1.260 57.508 56.287 -0.065 0.000 0.936 109 K CB 0.194 32.670 32.500 -0.041 0.000 0.722 109 K HN 0.342 nan 8.250 nan 0.000 0.446 110 K N -0.160 120.210 120.400 -0.050 0.000 2.502 110 K HA 0.356 4.629 4.320 -0.077 0.000 0.257 110 K C -2.863 173.716 176.600 -0.036 0.000 0.938 110 K CA -2.406 53.858 56.287 -0.039 0.000 0.819 110 K CB 1.681 34.168 32.500 -0.022 0.000 1.333 110 K HN -0.275 nan 8.250 nan 0.000 0.434 111 P HA 0.118 nan 4.420 nan 0.000 0.271 111 P C -0.427 176.869 177.300 -0.007 0.000 1.218 111 P CA -0.607 62.479 63.100 -0.024 0.000 0.780 111 P CB 0.508 32.181 31.700 -0.044 0.000 0.901 112 V N -0.304 119.632 119.914 0.038 0.000 2.539 112 V HA 0.754 4.828 4.120 -0.077 0.000 0.292 112 V C 0.227 176.324 176.094 0.005 0.000 1.045 112 V CA -1.297 61.045 62.300 0.072 0.000 0.945 112 V CB 0.774 32.693 31.823 0.160 0.000 0.993 112 V HN 0.623 nan 8.190 nan 0.000 0.464 113 A N 3.782 126.604 122.820 0.004 0.000 2.354 113 A HA 0.758 5.032 4.320 -0.077 0.000 0.269 113 A C -0.263 177.405 177.584 0.141 0.000 1.109 113 A CA -0.357 51.635 52.037 -0.075 0.000 0.800 113 A CB 0.008 18.989 19.000 -0.031 0.000 1.045 113 A HN 0.648 nan 8.150 nan 0.000 0.489 114 F N 1.046 121.029 119.950 0.055 0.000 2.399 114 F HA 0.582 5.061 4.527 -0.080 0.000 0.313 114 F C 1.312 177.153 175.800 0.069 0.000 1.202 114 F CA -0.115 57.933 58.000 0.079 0.000 1.192 114 F CB 0.674 39.741 39.000 0.112 0.000 1.256 114 F HN 0.799 nan 8.300 nan 0.000 0.558 115 S N -1.109 114.759 115.700 0.279 0.000 2.724 115 S HA 0.294 4.718 4.470 -0.077 0.000 0.278 115 S C -0.055 174.516 174.600 -0.049 0.000 1.190 115 S CA -0.716 57.547 58.200 0.105 0.000 0.860 115 S CB 1.002 64.284 63.200 0.136 0.000 1.206 115 S HN 0.339 nan 8.310 nan 0.000 0.507 116 D N 0.033 120.253 120.400 -0.299 0.000 2.218 116 D HA 0.043 4.637 4.640 -0.077 0.000 0.204 116 D C 0.866 176.788 176.300 -0.630 0.000 0.976 116 D CA 1.605 55.247 54.000 -0.597 0.000 0.853 116 D CB -0.281 39.919 40.800 -0.999 0.000 0.939 116 D HN 0.602 nan 8.370 nan 0.000 0.481 117 Y N -0.621 119.654 120.300 -0.042 0.000 2.442 117 Y HA 0.358 4.885 4.550 -0.039 0.000 0.250 117 Y C 0.757 176.624 175.900 -0.055 0.000 1.113 117 Y CA -0.200 57.858 58.100 -0.070 0.000 1.273 117 Y CB 0.733 39.160 38.460 -0.054 0.000 1.138 117 Y HN -0.194 nan 8.280 nan 0.000 0.522 118 I N 0.335 120.962 120.570 0.095 0.000 2.447 118 I HA 0.397 4.520 4.170 -0.077 0.000 0.287 118 I C -1.262 174.874 176.117 0.032 0.000 1.023 118 I CA -0.586 60.768 61.300 0.089 0.000 1.083 118 I CB 1.790 39.896 38.000 0.177 0.000 1.245 118 I HN 0.040 nan 8.210 nan 0.000 0.434 119 H N 6.961 125.893 119.070 -0.229 0.000 3.140 119 H HA 0.349 4.857 4.556 -0.079 0.000 0.336 119 H C -2.974 172.238 175.328 -0.193 0.000 1.142 119 H CA -0.789 54.997 56.048 -0.437 0.000 1.308 119 H CB 2.895 32.531 29.762 -0.210 0.000 1.970 119 H HN 0.214 nan 8.280 nan 0.000 0.521 120 P HA 0.124 nan 4.420 nan 0.000 0.275 120 P C -0.584 176.717 177.300 0.001 0.000 1.228 120 P CA -0.317 62.651 63.100 -0.220 0.000 0.786 120 P CB 1.700 33.215 31.700 -0.307 0.000 0.927 121 V N 2.944 122.808 119.914 -0.083 0.000 2.863 121 V HA 0.232 4.305 4.120 -0.077 0.000 0.307 121 V C -0.102 175.814 176.094 -0.297 0.000 1.061 121 V CA -0.415 61.593 62.300 -0.487 0.000 1.024 121 V CB 1.168 32.376 31.823 -1.026 0.000 1.049 121 V HN 0.681 nan 8.190 nan 0.000 0.471 122 C N 5.531 124.610 119.300 -0.368 0.000 2.466 122 C HA 0.481 4.895 4.460 -0.077 0.000 0.379 122 C C 0.188 175.129 174.990 -0.082 0.000 1.251 122 C CA -0.837 58.009 59.018 -0.287 0.000 2.263 122 C CB -0.053 27.266 27.740 -0.702 0.000 2.511 122 C HN 0.720 nan 8.230 nan 0.000 0.573 123 L N 4.982 126.247 121.223 0.070 0.000 2.307 123 L HA 0.388 4.682 4.340 -0.077 0.000 0.282 123 L C -1.798 175.273 176.870 0.335 0.000 1.051 123 L CA -1.317 53.632 54.840 0.182 0.000 0.804 123 L CB 0.929 43.063 42.059 0.126 0.000 1.197 123 L HN 0.470 nan 8.230 nan 0.000 0.431 124 P HA 0.088 nan 4.420 nan 0.000 0.272 124 P C -1.436 175.929 177.300 0.109 0.000 1.223 124 P CA -0.351 62.826 63.100 0.128 0.000 0.784 124 P CB 0.817 32.522 31.700 0.009 0.000 0.923 125 D N 1.015 121.351 120.400 -0.107 0.000 2.384 125 D HA 0.202 4.796 4.640 -0.077 0.000 0.250 125 D C 1.009 177.020 176.300 -0.481 0.000 1.029 125 D CA -0.889 53.050 54.000 -0.102 0.000 0.990 125 D CB 1.641 42.401 40.800 -0.067 0.000 1.175 125 D HN 0.222 nan 8.370 nan 0.000 0.532 126 R N -0.053 120.173 120.500 -0.457 0.000 2.096 126 R HA -0.249 4.044 4.340 -0.077 0.000 0.240 126 R C 2.001 178.017 176.300 -0.473 0.000 1.139 126 R CA 2.651 58.358 56.100 -0.656 0.000 0.952 126 R CB -0.116 30.084 30.300 -0.165 0.000 0.854 126 R HN 0.624 nan 8.270 nan 0.000 0.436 127 E N -0.723 119.299 120.200 -0.297 0.000 2.072 127 E HA -0.045 4.258 4.350 -0.077 0.000 0.190 127 E C 0.250 176.684 176.600 -0.277 0.000 0.982 127 E CA 1.077 57.338 56.400 -0.233 0.000 0.803 127 E CB -0.541 29.066 29.700 -0.154 0.000 0.755 127 E HN -0.028 nan 8.360 nan 0.000 0.453 128 T N 2.106 116.452 114.554 -0.347 0.000 2.793 128 T HA 0.211 4.515 4.350 -0.077 0.000 0.289 128 T C 0.737 175.204 174.700 -0.390 0.000 0.956 128 T CA 0.817 62.665 62.100 -0.421 0.000 1.177 128 T CB 0.110 68.557 68.868 -0.702 0.000 0.897 128 T HN 0.383 nan 8.240 nan 0.000 0.533 129 L N 1.392 122.538 121.223 -0.128 0.000 2.099 129 L HA -0.148 4.146 4.340 -0.077 0.000 0.484 129 L C 0.728 177.488 176.870 -0.184 0.000 0.718 129 L CA 0.457 55.271 54.840 -0.043 0.000 3.119 129 L CB -0.963 41.061 42.059 -0.059 0.000 0.745 129 L HN 0.515 nan 8.230 nan 0.000 0.741 130 L N 2.957 124.014 121.223 -0.277 0.000 2.376 130 L HA 0.153 4.447 4.340 -0.077 0.000 0.250 130 L C 0.148 176.784 176.870 -0.390 0.000 1.335 130 L CA 0.864 55.488 54.840 -0.360 0.000 1.214 130 L CB -0.001 41.825 42.059 -0.388 0.000 1.395 130 L HN 0.280 nan 8.230 nan 0.000 0.424 131 Q N 1.353 120.839 119.800 -0.523 0.000 2.337 131 Q HA 0.497 4.791 4.340 -0.077 0.000 0.270 131 Q C -0.204 175.543 176.000 -0.421 0.000 1.043 131 Q CA -0.702 54.728 55.803 -0.621 0.000 0.794 131 Q CB 2.818 30.806 28.738 -1.249 0.000 1.281 131 Q HN 0.579 nan 8.270 nan 0.000 0.446 132 A N 1.000 123.664 122.820 -0.259 0.000 2.540 132 A HA 0.426 4.699 4.320 -0.077 0.000 0.239 132 A C 1.193 178.750 177.584 -0.044 0.000 1.061 132 A CA 1.266 53.221 52.037 -0.136 0.000 0.758 132 A CB -0.423 18.513 19.000 -0.108 0.000 0.991 132 A HN 1.067 nan 8.150 nan 0.000 0.502 133 G N 0.458 109.278 108.800 0.033 0.000 2.279 133 G HA2 -0.212 3.701 3.960 -0.077 0.000 0.223 133 G HA3 -0.212 3.701 3.960 -0.077 0.000 0.223 133 G C 0.081 175.121 174.900 0.233 0.000 1.015 133 G CA 0.258 45.435 45.100 0.128 0.000 0.621 133 G HN 0.782 nan 8.290 nan 0.000 0.506 134 Y N 2.068 122.338 120.300 -0.050 0.000 2.425 134 Y HA 0.557 5.060 4.550 -0.078 0.000 0.331 134 Y C 1.124 177.012 175.900 -0.020 0.000 1.157 134 Y CA -0.624 57.448 58.100 -0.045 0.000 1.372 134 Y CB 0.651 39.069 38.460 -0.069 0.000 1.253 134 Y HN 0.106 nan 8.280 nan 0.000 0.536 135 K N 1.835 122.290 120.400 0.092 0.000 2.156 135 K HA 0.640 4.914 4.320 -0.077 0.000 0.271 135 K C 0.305 176.902 176.600 -0.005 0.000 0.995 135 K CA -0.524 55.787 56.287 0.041 0.000 0.890 135 K CB 1.487 33.989 32.500 0.004 0.000 1.073 135 K HN 0.878 nan 8.250 nan 0.000 0.454 136 G N 1.316 110.051 108.800 -0.107 0.000 3.013 136 G HA2 0.623 4.537 3.960 -0.077 0.000 0.278 136 G HA3 0.623 4.537 3.960 -0.077 0.000 0.278 136 G C -1.374 173.143 174.900 -0.638 0.000 1.353 136 G CA -0.592 44.123 45.100 -0.642 0.000 1.043 136 G HN 0.490 nan 8.290 nan 0.000 0.523 137 R N -0.978 119.055 120.500 -0.779 0.000 2.621 137 R HA 0.617 4.911 4.340 -0.077 0.000 0.284 137 R C -1.471 174.629 176.300 -0.333 0.000 0.998 137 R CA -0.376 55.515 56.100 -0.348 0.000 0.895 137 R CB 2.177 32.423 30.300 -0.090 0.000 1.195 137 R HN 0.429 nan 8.270 nan 0.000 0.450 138 V N 2.394 122.232 119.914 -0.126 0.000 2.769 138 V HA 0.695 4.769 4.120 -0.077 0.000 0.312 138 V C -0.426 175.667 176.094 -0.001 0.000 1.061 138 V CA -0.701 61.611 62.300 0.021 0.000 0.931 138 V CB 2.035 33.971 31.823 0.189 0.000 1.010 138 V HN 0.995 nan 8.190 nan 0.000 0.433 139 T N -0.341 114.212 114.554 -0.002 0.000 2.903 139 T HA 0.952 5.256 4.350 -0.077 0.000 0.299 139 T C -0.273 174.351 174.700 -0.128 0.000 1.093 139 T CA -0.281 61.754 62.100 -0.108 0.000 1.002 139 T CB 2.085 70.847 68.868 -0.177 0.000 1.127 139 T HN 1.592 nan 8.240 nan 0.000 0.488 140 G N -0.264 108.380 108.800 -0.261 0.000 2.338 140 G HA2 0.417 4.331 3.960 -0.077 0.000 0.295 140 G HA3 0.417 4.331 3.960 -0.077 0.000 0.295 140 G C -1.283 173.447 174.900 -0.284 0.000 1.461 140 G CA -0.853 44.107 45.100 -0.234 0.000 0.817 140 G HN 0.679 nan 8.290 nan 0.000 0.556 141 W N 1.211 122.535 121.300 0.039 0.000 3.067 141 W HA 0.388 5.002 4.660 -0.077 0.000 0.417 141 W C 1.041 177.583 176.519 0.039 0.000 1.029 141 W CA -0.195 57.164 57.345 0.023 0.000 1.992 141 W CB 0.865 30.339 29.460 0.022 0.000 1.122 141 W HN 0.802 nan 8.180 nan 0.000 0.681 142 G N 1.343 110.270 108.800 0.211 0.000 2.653 142 G HA2 0.001 3.915 3.960 -0.077 0.000 0.265 142 G HA3 0.001 3.915 3.960 -0.077 0.000 0.265 142 G C 0.244 175.216 174.900 0.119 0.000 1.237 142 G CA -0.496 44.699 45.100 0.159 0.000 0.946 142 G HN -0.095 nan 8.290 nan 0.000 0.522 143 N N -0.535 118.225 118.700 0.101 0.000 2.293 143 N HA -0.032 4.662 4.740 -0.077 0.000 0.253 143 N C 1.420 176.971 175.510 0.068 0.000 1.248 143 N CA 0.014 53.111 53.050 0.079 0.000 0.845 143 N CB 0.963 39.492 38.487 0.070 0.000 1.073 143 N HN 0.350 nan 8.380 nan 0.000 0.464 144 L N 0.867 122.125 121.223 0.059 0.000 2.418 144 L HA 0.063 4.357 4.340 -0.077 0.000 0.218 144 L C 0.507 177.404 176.870 0.045 0.000 1.125 144 L CA 0.914 55.784 54.840 0.049 0.000 0.835 144 L CB -0.085 42.000 42.059 0.043 0.000 0.953 144 L HN 0.362 nan 8.230 nan 0.000 0.454 145 K N -0.191 120.236 120.400 0.045 0.000 2.556 145 K HA 0.265 4.539 4.320 -0.077 0.000 0.274 145 K C -0.823 175.802 176.600 0.041 0.000 0.966 145 K CA -0.691 55.620 56.287 0.040 0.000 0.865 145 K CB 2.340 34.860 32.500 0.033 0.000 1.444 145 K HN -0.161 nan 8.250 nan 0.000 0.433 151 Q N 1.338 121.170 119.800 0.053 0.000 2.337 151 Q HA 0.485 4.779 4.340 -0.077 0.000 0.266 151 Q C -2.758 173.283 176.000 0.068 0.000 1.023 151 Q CA -1.660 54.185 55.803 0.070 0.000 0.829 151 Q CB 2.998 31.775 28.738 0.064 0.000 1.306 151 Q HN 0.223 nan 8.270 nan 0.000 0.449 152 P HA 0.147 nan 4.420 nan 0.000 0.281 152 P C 0.250 177.603 177.300 0.087 0.000 1.264 152 P CA -0.384 62.762 63.100 0.077 0.000 0.824 152 P CB 1.184 32.931 31.700 0.078 0.000 1.092 153 S N -0.366 115.366 115.700 0.054 0.000 2.478 153 S HA 0.147 4.570 4.470 -0.077 0.000 0.222 153 S C 0.717 175.338 174.600 0.036 0.000 1.008 153 S CA 0.205 58.429 58.200 0.040 0.000 0.928 153 S CB -0.155 63.057 63.200 0.019 0.000 0.781 153 S HN 0.277 nan 8.310 nan 0.000 0.518 154 V N 1.218 121.143 119.914 0.018 0.000 3.040 154 V HA 0.486 4.560 4.120 -0.077 0.000 0.312 154 V C -0.558 175.477 176.094 -0.098 0.000 1.115 154 V CA -1.252 60.974 62.300 -0.124 0.000 0.998 154 V CB 2.014 33.678 31.823 -0.265 0.000 1.042 154 V HN 0.468 nan 8.190 nan 0.000 0.433 155 L N 3.610 124.660 121.223 -0.289 0.000 2.559 155 L HA 0.135 4.428 4.340 -0.077 0.000 0.282 155 L C 0.070 176.736 176.870 -0.340 0.000 1.232 155 L CA 1.063 55.526 54.840 -0.628 0.000 0.885 155 L CB 0.232 41.886 42.059 -0.675 0.000 1.131 155 L HN 0.622 nan 8.230 nan 0.000 0.498 156 Q N 3.913 123.528 119.800 -0.308 0.000 2.297 156 Q HA 0.684 4.978 4.340 -0.077 0.000 0.268 156 Q C -1.165 174.746 176.000 -0.147 0.000 1.045 156 Q CA -0.727 54.983 55.803 -0.154 0.000 0.861 156 Q CB 2.299 30.989 28.738 -0.081 0.000 1.344 156 Q HN 0.512 nan 8.270 nan 0.000 0.452 157 V N 0.571 120.435 119.914 -0.082 0.000 2.841 157 V HA 0.682 4.756 4.120 -0.077 0.000 0.310 157 V C -0.859 175.227 176.094 -0.013 0.000 1.090 157 V CA -0.809 61.453 62.300 -0.064 0.000 0.930 157 V CB 2.407 34.183 31.823 -0.078 0.000 1.014 157 V HN 0.523 nan 8.190 nan 0.000 0.425 158 V N 3.179 123.095 119.914 0.004 0.000 3.012 158 V HA 0.627 4.701 4.120 -0.077 0.000 0.307 158 V C -1.517 174.596 176.094 0.031 0.000 1.166 158 V CA -0.559 61.769 62.300 0.045 0.000 0.974 158 V CB 2.773 34.645 31.823 0.082 0.000 1.040 158 V HN 0.958 nan 8.190 nan 0.000 0.428 159 N N 5.765 124.501 118.700 0.061 0.000 2.408 159 N HA 0.733 5.426 4.740 -0.077 0.000 0.280 159 N C -1.204 174.334 175.510 0.047 0.000 1.002 159 N CA -0.180 52.887 53.050 0.029 0.000 0.907 159 N CB 1.821 40.341 38.487 0.056 0.000 1.161 159 N HN 0.576 nan 8.380 nan 0.000 0.488 160 L N 2.328 123.538 121.223 -0.021 0.000 2.409 160 L HA 0.589 4.882 4.340 -0.077 0.000 0.262 160 L C -2.431 174.406 176.870 -0.055 0.000 0.992 160 L CA -1.974 52.796 54.840 -0.116 0.000 0.817 160 L CB 3.102 45.182 42.059 0.034 0.000 1.350 160 L HN 0.269 nan 8.230 nan 0.000 0.411 161 P HA 0.227 nan 4.420 nan 0.000 0.282 161 P C -0.686 176.604 177.300 -0.017 0.000 1.249 161 P CA -0.362 62.692 63.100 -0.076 0.000 0.806 161 P CB 0.963 32.576 31.700 -0.145 0.000 0.984 162 I N 2.251 122.831 120.570 0.016 0.000 2.634 162 I HA 0.095 4.219 4.170 -0.077 0.000 0.284 162 I C 0.669 176.722 176.117 -0.107 0.000 1.124 162 I CA -0.188 61.072 61.300 -0.067 0.000 1.417 162 I CB 0.549 38.456 38.000 -0.154 0.000 1.396 162 I HN 0.087 nan 8.210 nan 0.000 0.571 163 V N 5.353 125.171 119.914 -0.160 0.000 2.630 163 V HA 0.192 4.265 4.120 -0.077 0.000 0.305 163 V C 0.048 176.025 176.094 -0.196 0.000 1.046 163 V CA -0.938 61.221 62.300 -0.235 0.000 0.934 163 V CB 1.812 33.341 31.823 -0.489 0.000 1.003 163 V HN 0.653 nan 8.190 nan 0.000 0.451 164 E N 1.868 121.969 120.200 -0.165 0.000 2.465 164 E HA 0.034 4.337 4.350 -0.077 0.000 0.260 164 E C 1.102 177.635 176.600 -0.111 0.000 0.980 164 E CA 0.237 56.568 56.400 -0.115 0.000 0.927 164 E CB 0.171 29.820 29.700 -0.085 0.000 0.934 164 E HN 0.502 nan 8.360 nan 0.000 0.459 165 R N 4.421 124.885 120.500 -0.061 0.000 2.133 165 R HA -0.176 4.118 4.340 -0.077 0.000 0.247 165 R C -0.881 175.422 176.300 0.005 0.000 1.151 165 R CA 1.673 57.766 56.100 -0.013 0.000 0.971 165 R CB -0.657 29.652 30.300 0.014 0.000 0.866 165 R HN 0.463 nan 8.270 nan 0.000 0.447 166 P HA -0.078 nan 4.420 nan 0.000 0.216 166 P C 1.182 178.489 177.300 0.012 0.000 1.153 166 P CA 1.007 64.113 63.100 0.010 0.000 0.844 166 P CB 0.113 31.814 31.700 0.002 0.000 0.787 167 V N -0.562 119.330 119.914 -0.036 0.000 2.343 167 V HA -0.286 3.788 4.120 -0.077 0.000 0.247 167 V C 2.504 178.569 176.094 -0.048 0.000 1.051 167 V CA 1.931 64.195 62.300 -0.059 0.000 1.036 167 V CB -1.617 30.107 31.823 -0.165 0.000 0.654 167 V HN 0.196 nan 8.190 nan 0.000 0.451 168 c N -0.331 118.209 118.600 -0.100 0.000 2.413 168 c HA -0.196 4.327 4.570 -0.077 0.000 0.276 168 c C 2.798 177.050 174.090 0.271 0.000 1.236 168 c CA 1.395 57.733 56.329 0.016 0.000 1.735 168 c CB -0.941 41.546 42.510 -0.039 0.000 2.031 168 c HN 0.546 nan 8.230 nan 0.000 0.474 169 K N 0.483 120.994 120.400 0.185 0.000 2.057 169 K HA -0.154 4.120 4.320 -0.077 0.000 0.207 169 K C 1.160 177.854 176.600 0.157 0.000 1.049 169 K CA 1.615 58.010 56.287 0.179 0.000 0.931 169 K CB -0.241 32.329 32.500 0.116 0.000 0.714 169 K HN 0.389 nan 8.250 nan 0.000 0.440 170 D N -0.353 120.126 120.400 0.133 0.000 2.378 170 D HA -0.057 4.537 4.640 -0.077 0.000 0.227 170 D C 1.308 177.704 176.300 0.160 0.000 1.012 170 D CA 0.601 54.674 54.000 0.122 0.000 0.905 170 D CB 0.291 41.147 40.800 0.094 0.000 0.895 170 D HN 0.234 nan 8.370 nan 0.000 0.532 171 S N -2.077 113.759 115.700 0.228 0.000 2.524 171 S HA 0.127 4.550 4.470 -0.077 0.000 0.215 171 S C 0.830 175.570 174.600 0.233 0.000 0.986 171 S CA -0.302 58.061 58.200 0.271 0.000 0.911 171 S CB 0.823 64.301 63.200 0.464 0.000 0.805 171 S HN 0.051 nan 8.310 nan 0.000 0.501 172 T N 0.232 114.911 114.554 0.209 0.000 2.843 172 T HA 0.487 4.791 4.350 -0.077 0.000 0.302 172 T C -0.260 174.495 174.700 0.092 0.000 1.232 172 T CA -0.788 61.411 62.100 0.164 0.000 1.009 172 T CB 1.634 70.638 68.868 0.228 0.000 1.254 172 T HN 0.112 nan 8.240 nan 0.000 0.504 173 R N 1.095 121.620 120.500 0.041 0.000 2.312 173 R HA 0.356 4.649 4.340 -0.077 0.000 0.205 173 R C 0.545 176.817 176.300 -0.045 0.000 0.904 173 R CA -0.029 56.072 56.100 0.001 0.000 1.052 173 R CB 0.167 30.459 30.300 -0.013 0.000 1.014 173 R HN 0.528 nan 8.270 nan 0.000 0.503 174 I N 2.227 122.751 120.570 -0.076 0.000 2.588 174 I HA 0.025 4.149 4.170 -0.077 0.000 0.283 174 I C 0.808 176.858 176.117 -0.112 0.000 1.119 174 I CA -0.138 61.047 61.300 -0.192 0.000 1.419 174 I CB 0.570 38.282 38.000 -0.481 0.000 1.394 174 I HN -0.047 nan 8.210 nan 0.000 0.562 175 R N 6.489 126.907 120.500 -0.137 0.000 2.291 175 R HA 0.204 4.498 4.340 -0.077 0.000 0.333 175 R C -0.580 175.698 176.300 -0.036 0.000 1.082 175 R CA -0.584 55.474 56.100 -0.070 0.000 0.948 175 R CB 0.204 30.451 30.300 -0.088 0.000 1.009 175 R HN 0.402 nan 8.270 nan 0.000 0.460 176 I N 3.971 124.570 120.570 0.048 0.000 2.519 176 I HA 0.108 4.232 4.170 -0.077 0.000 0.287 176 I C 1.137 177.324 176.117 0.116 0.000 1.047 176 I CA 0.111 61.498 61.300 0.146 0.000 1.381 176 I CB 1.137 39.278 38.000 0.235 0.000 1.417 176 I HN 0.683 nan 8.210 nan 0.000 0.540 177 T N 0.478 115.116 114.554 0.140 0.000 2.910 177 T HA 0.372 4.676 4.350 -0.077 0.000 0.287 177 T C 0.548 175.317 174.700 0.114 0.000 1.050 177 T CA -0.629 61.527 62.100 0.093 0.000 1.011 177 T CB 1.718 70.616 68.868 0.051 0.000 1.195 177 T HN 0.425 nan 8.240 nan 0.000 0.540 178 D N 0.507 120.945 120.400 0.062 0.000 2.310 178 D HA -0.013 4.580 4.640 -0.077 0.000 0.212 178 D C 1.102 177.416 176.300 0.023 0.000 0.965 178 D CA 0.677 54.698 54.000 0.034 0.000 0.879 178 D CB -0.116 40.673 40.800 -0.018 0.000 0.921 178 D HN 0.473 nan 8.370 nan 0.000 0.510 179 N N -0.056 118.679 118.700 0.059 0.000 2.370 179 N HA 0.074 4.768 4.740 -0.077 0.000 0.198 179 N C 0.216 175.863 175.510 0.229 0.000 1.156 179 N CA 0.270 53.377 53.050 0.095 0.000 0.839 179 N CB 0.487 38.996 38.487 0.037 0.000 0.989 179 N HN 0.297 nan 8.380 nan 0.000 0.468 180 M N -0.079 119.684 119.600 0.272 0.000 2.631 180 M HA 0.489 4.923 4.480 -0.077 0.000 0.288 180 M C -1.306 175.193 176.300 0.332 0.000 1.260 180 M CA -1.069 54.396 55.300 0.274 0.000 0.842 180 M CB 2.618 35.430 32.600 0.354 0.000 1.743 180 M HN -0.062 nan 8.290 nan 0.000 0.461 181 F N -0.189 119.822 119.950 0.101 0.000 2.645 181 F HA 0.869 5.349 4.527 -0.078 0.000 0.310 181 F C -1.018 174.592 175.800 -0.318 0.000 1.102 181 F CA -1.454 56.498 58.000 -0.080 0.000 0.952 181 F CB 0.779 39.703 39.000 -0.127 0.000 1.326 181 F HN 0.860 nan 8.300 nan 0.000 0.456 182 c N 1.950 120.332 118.600 -0.364 0.000 2.562 182 c HA 1.034 5.558 4.570 -0.077 0.000 0.332 182 c C -0.454 173.492 174.090 -0.241 0.000 1.201 182 c CA -0.014 55.874 56.329 -0.735 0.000 1.803 182 c CB 0.721 42.396 42.510 -1.392 0.000 2.328 182 c HN 1.648 nan 8.230 nan 0.000 0.500 183 A N 1.526 124.272 122.820 -0.123 0.000 2.517 183 A HA 0.693 4.967 4.320 -0.077 0.000 0.297 183 A C -1.449 176.226 177.584 0.153 0.000 1.050 183 A CA -0.455 51.594 52.037 0.020 0.000 0.694 183 A CB 0.502 19.517 19.000 0.024 0.000 1.277 183 A HN 0.895 nan 8.150 nan 0.000 0.400 184 Y N 1.221 121.645 120.300 0.207 0.000 2.379 184 Y HA 0.251 4.754 4.550 -0.078 0.000 0.337 184 Y C 1.537 177.570 175.900 0.222 0.000 1.238 184 Y CA 0.352 58.557 58.100 0.175 0.000 1.405 184 Y CB 0.976 39.497 38.460 0.102 0.000 1.310 184 Y HN 0.746 nan 8.280 nan 0.000 0.569 185 K N 1.103 121.732 120.400 0.383 0.000 2.400 185 K HA 0.031 4.305 4.320 -0.077 0.000 0.194 185 K C -0.002 176.705 176.600 0.179 0.000 1.033 185 K CA 0.071 56.537 56.287 0.298 0.000 1.021 185 K CB 0.066 32.721 32.500 0.258 0.000 0.808 185 K HN 0.574 nan 8.250 nan 0.000 0.505 186 K N 1.389 121.586 120.400 -0.339 0.000 2.406 186 K HA -0.271 4.002 4.320 -0.077 0.000 0.443 186 K C 0.051 176.412 176.600 -0.398 0.000 2.139 186 K CA 1.303 57.249 56.287 -0.567 0.000 1.603 186 K CB -0.166 31.598 32.500 -1.226 0.000 0.989 186 K HN 0.396 nan 8.250 nan 0.000 0.477 187 R N -0.790 119.608 120.500 -0.169 0.000 2.846 187 R HA 0.785 5.078 4.340 -0.077 0.000 0.263 187 R C -0.415 176.009 176.300 0.206 0.000 1.080 187 R CA -0.505 55.660 56.100 0.108 0.000 0.961 187 R CB 1.962 32.295 30.300 0.055 0.000 1.231 187 R HN 0.934 nan 8.270 nan 0.000 0.465 188 G N 0.244 109.163 108.800 0.198 0.000 2.317 188 G HA2 0.316 4.230 3.960 -0.077 0.000 0.445 188 G HA3 0.316 4.230 3.960 -0.077 0.000 0.445 188 G C -2.059 172.940 174.900 0.166 0.000 1.486 188 G CA -0.072 45.132 45.100 0.173 0.000 0.991 188 G HN 0.824 nan 8.290 nan 0.000 0.660 189 D N -1.134 119.348 120.400 0.137 0.000 2.764 189 D HA 0.734 5.328 4.640 -0.077 0.000 0.293 189 D C 0.212 176.590 176.300 0.131 0.000 1.287 189 D CA 0.664 54.747 54.000 0.138 0.000 0.768 189 D CB 1.185 42.042 40.800 0.095 0.000 1.288 189 D HN 1.315 nan 8.370 nan 0.000 0.426 190 A N -0.219 122.685 122.820 0.140 0.000 2.246 190 A HA 0.788 5.062 4.320 -0.077 0.000 0.291 190 A C -0.105 177.530 177.584 0.085 0.000 1.103 190 A CA -0.138 51.973 52.037 0.123 0.000 0.844 190 A CB 0.814 19.899 19.000 0.142 0.000 1.136 190 A HN 0.691 nan 8.150 nan 0.000 0.500 191 c N -1.308 117.344 118.600 0.087 0.000 3.336 191 c HA 0.579 5.102 4.570 -0.077 0.000 0.339 191 c C -0.133 174.014 174.090 0.096 0.000 1.468 191 c CA -0.484 55.894 56.329 0.081 0.000 1.287 191 c CB 0.910 43.465 42.510 0.074 0.000 1.682 191 c HN 1.080 nan 8.230 nan 0.000 0.451 192 E N 0.074 120.330 120.200 0.093 0.000 2.442 192 E HA 0.381 4.685 4.350 -0.077 0.000 0.262 192 E C 1.077 177.747 176.600 0.116 0.000 1.004 192 E CA 1.970 58.434 56.400 0.107 0.000 0.928 192 E CB 0.268 30.021 29.700 0.089 0.000 0.937 192 E HN 1.412 nan 8.360 nan 0.000 0.446 193 G N 3.889 112.769 108.800 0.134 0.000 2.258 193 G HA2 -0.255 3.658 3.960 -0.077 0.000 0.233 193 G HA3 -0.255 3.658 3.960 -0.077 0.000 0.233 193 G C 0.704 175.709 174.900 0.174 0.000 1.006 193 G CA 0.315 45.504 45.100 0.148 0.000 0.620 193 G HN 0.654 nan 8.290 nan 0.000 0.511 194 D N 1.205 121.701 120.400 0.159 0.000 2.333 194 D HA 0.192 4.786 4.640 -0.077 0.000 0.208 194 D C 1.427 177.825 176.300 0.163 0.000 0.984 194 D CA 0.788 54.882 54.000 0.157 0.000 0.873 194 D CB 0.033 40.913 40.800 0.133 0.000 0.935 194 D HN 0.390 nan 8.370 nan 0.000 0.521 195 S N -0.423 115.380 115.700 0.171 0.000 2.561 195 S HA 0.255 4.679 4.470 -0.077 0.000 0.294 195 S C 1.602 176.262 174.600 0.100 0.000 1.294 195 S CA 0.876 59.174 58.200 0.164 0.000 1.055 195 S CB 0.812 64.136 63.200 0.207 0.000 0.819 195 S HN 0.484 nan 8.310 nan 0.000 0.503 196 G N 1.874 110.725 108.800 0.086 0.000 2.225 196 G HA2 -0.193 3.721 3.960 -0.077 0.000 0.254 196 G HA3 -0.193 3.721 3.960 -0.077 0.000 0.254 196 G C 0.413 175.405 174.900 0.152 0.000 0.988 196 G CA -0.037 45.114 45.100 0.086 0.000 0.625 196 G HN 1.161 nan 8.290 nan 0.000 0.527 197 G N 0.941 109.846 108.800 0.175 0.000 2.569 197 G HA2 0.558 4.471 3.960 -0.077 0.000 0.249 197 G HA3 0.558 4.471 3.960 -0.077 0.000 0.249 197 G C -1.929 173.109 174.900 0.229 0.000 1.216 197 G CA -0.227 44.987 45.100 0.190 0.000 0.845 197 G HN 0.324 nan 8.290 nan 0.000 0.568 198 P HA 0.256 nan 4.420 nan 0.000 0.284 198 P C -1.257 176.192 177.300 0.248 0.000 1.253 198 P CA -0.473 62.762 63.100 0.225 0.000 0.800 198 P CB 1.346 33.152 31.700 0.177 0.000 0.961 199 F N 4.880 124.891 119.950 0.103 0.000 2.361 199 F HA 0.402 4.883 4.527 -0.077 0.000 0.364 199 F C -0.517 175.323 175.800 0.066 0.000 1.117 199 F CA -0.673 57.339 58.000 0.019 0.000 1.071 199 F CB 0.786 39.679 39.000 -0.177 0.000 1.188 199 F HN 0.166 nan 8.300 nan 0.000 0.464 200 V N 4.575 124.400 119.914 -0.148 0.000 2.919 200 V HA 0.733 4.807 4.120 -0.077 0.000 0.316 200 V C -0.760 175.353 176.094 0.031 0.000 1.077 200 V CA -0.950 61.377 62.300 0.045 0.000 0.977 200 V CB 2.100 33.998 31.823 0.124 0.000 1.039 200 V HN 0.830 nan 8.190 nan 0.000 0.441 201 M N 2.491 122.193 119.600 0.171 0.000 2.501 201 M HA 0.538 4.972 4.480 -0.077 0.000 0.293 201 M C -0.991 175.260 176.300 -0.081 0.000 1.192 201 M CA -0.589 54.742 55.300 0.052 0.000 0.886 201 M CB 2.766 35.383 32.600 0.029 0.000 1.710 201 M HN 0.806 nan 8.290 nan 0.000 0.457 202 K N 1.275 121.390 120.400 -0.475 0.000 2.263 202 K HA 0.378 4.651 4.320 -0.077 0.000 0.272 202 K C 0.304 176.689 176.600 -0.358 0.000 1.033 202 K CA -0.194 55.596 56.287 -0.828 0.000 0.884 202 K CB 1.522 33.177 32.500 -1.408 0.000 1.107 202 K HN 0.737 nan 8.250 nan 0.000 0.460 203 S N 4.005 119.620 115.700 -0.143 0.000 2.159 203 S HA -0.193 4.231 4.470 -0.077 0.000 0.163 203 S C 0.842 175.366 174.600 -0.127 0.000 1.394 203 S CA 1.398 59.551 58.200 -0.078 0.000 2.434 203 S CB -0.500 62.751 63.200 0.085 0.000 0.341 203 S HN 1.054 nan 8.310 nan 0.000 0.348 204 N N 0.823 119.519 118.700 -0.006 0.000 2.371 204 N HA -0.430 4.264 4.740 -0.077 0.000 0.235 204 N C 0.389 175.892 175.510 -0.012 0.000 1.326 204 N CA 1.540 54.596 53.050 0.009 0.000 0.785 204 N CB -1.711 36.805 38.487 0.049 0.000 1.235 204 N HN 0.874 nan 8.380 nan 0.000 0.598 205 N N -1.031 117.636 118.700 -0.054 0.000 2.878 205 N HA -0.221 4.473 4.740 -0.077 0.000 0.247 205 N C -0.940 174.488 175.510 -0.137 0.000 1.021 205 N CA 1.487 54.475 53.050 -0.103 0.000 0.873 205 N CB -0.730 37.723 38.487 -0.056 0.000 1.128 205 N HN 0.584 nan 8.380 nan 0.000 0.571 206 R N -0.577 119.858 120.500 -0.108 0.000 2.536 206 R HA 0.381 4.674 4.340 -0.077 0.000 0.279 206 R C -0.649 175.479 176.300 -0.287 0.000 1.001 206 R CA -0.480 55.524 56.100 -0.159 0.000 1.027 206 R CB 0.571 30.747 30.300 -0.208 0.000 1.096 206 R HN 0.138 nan 8.270 nan 0.000 0.502 207 W N 1.838 123.003 121.300 -0.223 0.000 2.322 207 W HA 0.256 4.874 4.660 -0.071 0.000 0.307 207 W C -0.489 175.704 176.519 -0.543 0.000 1.220 207 W CA 0.024 57.208 57.345 -0.268 0.000 1.210 207 W CB 0.529 29.833 29.460 -0.260 0.000 1.223 207 W HN 0.403 nan 8.180 nan 0.000 0.511 208 Y N 1.430 121.716 120.300 -0.022 0.000 2.446 208 Y HA 0.223 4.727 4.550 -0.076 0.000 0.345 208 Y C 0.142 176.005 175.900 -0.060 0.000 0.984 208 Y CA -1.314 56.743 58.100 -0.073 0.000 1.058 208 Y CB 1.847 40.274 38.460 -0.054 0.000 1.220 208 Y HN 0.296 nan 8.280 nan 0.000 0.455 209 Q N 3.519 123.356 119.800 0.062 0.000 2.349 209 Q HA 0.227 4.521 4.340 -0.077 0.000 0.254 209 Q C -0.063 176.046 176.000 0.181 0.000 0.980 209 Q CA -0.436 55.416 55.803 0.081 0.000 0.924 209 Q CB 0.680 29.427 28.738 0.015 0.000 1.209 209 Q HN 0.769 nan 8.270 nan 0.000 0.445 210 M N 2.013 121.753 119.600 0.234 0.000 2.486 210 M HA 0.300 4.733 4.480 -0.077 0.000 0.264 210 M C 0.707 177.194 176.300 0.312 0.000 1.125 210 M CA 0.504 55.923 55.300 0.198 0.000 1.144 210 M CB 0.216 32.884 32.600 0.113 0.000 1.353 210 M HN 0.577 nan 8.290 nan 0.000 0.466 211 G N 0.501 109.552 108.800 0.419 0.000 2.695 211 G HA2 0.735 4.649 3.960 -0.077 0.000 0.290 211 G HA3 0.735 4.649 3.960 -0.077 0.000 0.290 211 G C -1.522 173.575 174.900 0.328 0.000 1.410 211 G CA -0.613 44.720 45.100 0.388 0.000 0.844 211 G HN 0.129 nan 8.290 nan 0.000 0.478 212 I N 0.669 121.410 120.570 0.286 0.000 2.466 212 I HA 0.255 4.378 4.170 -0.077 0.000 0.289 212 I C 0.003 176.290 176.117 0.284 0.000 1.026 212 I CA -1.092 60.371 61.300 0.272 0.000 1.078 212 I CB 2.325 40.443 38.000 0.198 0.000 1.249 212 I HN 0.149 nan 8.210 nan 0.000 0.429 213 V N 5.011 125.111 119.914 0.309 0.000 2.506 213 V HA -0.070 4.003 4.120 -0.077 0.000 0.296 213 V C 0.915 177.057 176.094 0.080 0.000 1.004 213 V CA 0.838 63.209 62.300 0.120 0.000 1.150 213 V CB 0.616 32.547 31.823 0.179 0.000 0.911 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.095 120.751 115.700 -0.073 0.000 3.066 214 S HA 0.346 4.770 4.470 -0.077 0.000 0.235 214 S C -0.002 174.748 174.600 0.249 0.000 0.995 214 S CA -0.005 58.300 58.200 0.175 0.000 0.835 214 S CB 0.513 63.819 63.200 0.177 0.000 0.814 214 S HN 0.881 nan 8.310 nan 0.000 0.594 215 W N -0.137 121.124 121.300 -0.064 0.000 3.025 215 W HA 0.653 5.266 4.660 -0.078 0.000 0.343 215 W C -0.654 175.861 176.519 -0.008 0.000 1.246 215 W CA -0.671 56.632 57.345 -0.071 0.000 1.178 215 W CB 0.426 29.814 29.460 -0.120 0.000 1.463 215 W HN 0.519 nan 8.180 nan 0.000 0.578 216 G N 0.549 109.525 108.800 0.294 0.000 2.579 216 G HA2 0.435 4.348 3.960 -0.077 0.000 0.292 216 G HA3 0.435 4.348 3.960 -0.077 0.000 0.292 216 G C -1.962 173.089 174.900 0.250 0.000 1.484 216 G CA -0.863 44.352 45.100 0.192 0.000 0.813 216 G HN 0.488 nan 8.290 nan 0.000 0.515 220 c N 0.833 119.458 118.600 0.042 0.000 3.246 220 c HA 0.797 5.320 4.570 -0.077 0.000 0.204 220 c C 0.091 174.200 174.090 0.032 0.000 1.879 220 c CA -0.681 55.673 56.329 0.041 0.000 1.318 220 c CB -1.395 41.145 42.510 0.050 0.000 2.288 220 c HN 0.609 nan 8.230 nan 0.000 0.530 221 R N 0.280 120.769 120.500 -0.019 0.000 3.329 221 R HA 0.127 4.421 4.340 -0.077 0.000 0.251 221 R C -2.138 174.120 176.300 -0.069 0.000 1.023 221 R CA -0.548 55.536 56.100 -0.027 0.000 1.009 221 R CB 0.907 31.197 30.300 -0.017 0.000 1.250 221 R HN 0.257 nan 8.270 nan 0.000 0.518 222 D N 0.212 120.582 120.400 -0.050 0.000 2.443 222 D HA 0.289 4.883 4.640 -0.077 0.000 0.239 222 D C 1.367 177.605 176.300 -0.104 0.000 1.136 222 D CA 1.929 55.890 54.000 -0.065 0.000 0.879 222 D CB 0.556 41.343 40.800 -0.022 0.000 1.195 222 D HN 0.745 nan 8.370 nan 0.000 0.443 223 G N 0.729 109.428 108.800 -0.169 0.000 2.168 223 G HA2 -0.277 3.637 3.960 -0.077 0.000 0.263 223 G HA3 -0.277 3.637 3.960 -0.077 0.000 0.263 223 G C 0.308 175.030 174.900 -0.296 0.000 0.977 223 G CA 0.380 45.382 45.100 -0.164 0.000 0.659 223 G HN 0.360 nan 8.290 nan 0.000 0.533 224 K N -0.872 119.258 120.400 -0.449 0.000 2.258 224 K HA 0.826 5.100 4.320 -0.077 0.000 0.236 224 K C -0.663 175.487 176.600 -0.750 0.000 1.008 224 K CA -0.784 55.303 56.287 -0.335 0.000 0.869 224 K CB 1.336 33.786 32.500 -0.082 0.000 1.171 224 K HN 0.199 nan 8.250 nan 0.000 0.447 225 Y N -1.678 118.656 120.300 0.057 0.000 2.562 225 Y HA 0.436 4.940 4.550 -0.078 0.000 0.345 225 Y C 0.644 176.458 175.900 -0.143 0.000 1.045 225 Y CA -1.180 56.879 58.100 -0.069 0.000 1.028 225 Y CB 2.012 40.356 38.460 -0.193 0.000 1.297 225 Y HN 0.670 nan 8.280 nan 0.000 0.463 226 G N 1.062 109.829 108.800 -0.055 0.000 2.444 226 G HA2 0.489 4.403 3.960 -0.077 0.000 0.268 226 G HA3 0.489 4.403 3.960 -0.077 0.000 0.268 226 G C -1.488 172.985 174.900 -0.712 0.000 1.203 226 G CA -0.157 44.781 45.100 -0.271 0.000 0.835 226 G HN 0.322 nan 8.290 nan 0.000 0.543 227 F N 0.057 119.391 119.950 -1.027 0.000 2.480 227 F HA 0.593 5.074 4.527 -0.078 0.000 0.329 227 F C -0.400 174.623 175.800 -1.296 0.000 1.091 227 F CA -0.373 56.918 58.000 -1.181 0.000 0.972 227 F CB 2.135 39.994 39.000 -1.903 0.000 1.150 227 F HN 0.331 nan 8.300 nan 0.000 0.467 228 Y N -0.278 119.624 120.300 -0.663 0.000 2.512 228 Y HA 0.407 4.909 4.550 -0.079 0.000 0.348 228 Y C 0.020 175.659 175.900 -0.435 0.000 0.990 228 Y CA -1.331 56.393 58.100 -0.626 0.000 1.033 228 Y CB 1.830 39.510 38.460 -1.299 0.000 1.259 228 Y HN 0.397 nan 8.280 nan 0.000 0.461 229 T N 2.259 116.816 114.554 0.004 0.000 2.870 229 T HA -0.024 4.279 4.350 -0.077 0.000 0.300 229 T C -0.258 174.574 174.700 0.221 0.000 0.989 229 T CA -0.149 62.027 62.100 0.127 0.000 1.139 229 T CB -0.114 68.848 68.868 0.156 0.000 0.920 229 T HN 0.464 nan 8.240 nan 0.000 0.537 230 H N 4.381 123.577 119.070 0.211 0.000 3.067 230 H HA 0.166 4.676 4.556 -0.077 0.000 0.265 230 H C 0.994 176.469 175.328 0.245 0.000 1.234 230 H CA -0.487 55.767 56.048 0.344 0.000 1.452 230 H CB -0.003 29.939 29.762 0.300 0.000 1.527 230 H HN 0.400 nan 8.280 nan 0.000 0.486 231 V N 6.083 126.223 119.914 0.377 0.000 2.287 231 V HA -0.304 3.770 4.120 -0.077 0.000 0.248 231 V C 2.214 178.512 176.094 0.339 0.000 1.053 231 V CA 1.998 64.487 62.300 0.316 0.000 1.027 231 V CB -0.913 31.067 31.823 0.262 0.000 0.646 231 V HN 0.604 nan 8.190 nan 0.000 0.447 232 F N 1.212 121.353 119.950 0.320 0.000 2.069 232 F HA -0.195 4.285 4.527 -0.078 0.000 0.298 232 F C 2.619 178.555 175.800 0.226 0.000 1.113 232 F CA 1.836 59.991 58.000 0.258 0.000 1.214 232 F CB -0.466 38.670 39.000 0.228 0.000 0.978 232 F HN -0.063 nan 8.300 nan 0.000 0.474 233 R N 0.102 120.632 120.500 0.050 0.000 2.170 233 R HA -0.139 4.155 4.340 -0.077 0.000 0.242 233 R C 1.735 177.945 176.300 -0.150 0.000 1.145 233 R CA 1.504 57.467 56.100 -0.228 0.000 0.984 233 R CB -0.519 29.604 30.300 -0.294 0.000 0.869 233 R HN 0.385 nan 8.270 nan 0.000 0.455 234 L N -0.307 120.913 121.223 -0.005 0.000 2.728 234 L HA 0.117 4.410 4.340 -0.077 0.000 0.238 234 L C 1.978 178.937 176.870 0.149 0.000 1.143 234 L CA -0.071 54.834 54.840 0.109 0.000 0.937 234 L CB 0.092 42.251 42.059 0.167 0.000 1.225 234 L HN -0.021 nan 8.230 nan 0.000 0.507 235 K N 0.701 121.082 120.400 -0.032 0.000 2.103 235 K HA -0.197 4.076 4.320 -0.077 0.000 0.207 235 K C 1.795 178.385 176.600 -0.016 0.000 1.048 235 K CA 1.244 57.515 56.287 -0.027 0.000 0.930 235 K CB 0.282 32.731 32.500 -0.085 0.000 0.716 235 K HN 0.030 nan 8.250 nan 0.000 0.444 236 K N -0.221 120.162 120.400 -0.030 0.000 2.147 236 K HA -0.171 4.102 4.320 -0.077 0.000 0.205 236 K C 1.402 178.033 176.600 0.051 0.000 1.049 236 K CA 1.157 57.443 56.287 -0.001 0.000 0.936 236 K CB -0.601 31.897 32.500 -0.004 0.000 0.722 236 K HN 0.385 nan 8.250 nan 0.000 0.446 237 W N 1.032 122.321 121.300 -0.018 0.000 2.418 237 W HA 0.012 4.625 4.660 -0.078 0.000 0.292 237 W C 1.487 177.980 176.519 -0.043 0.000 1.213 237 W CA 0.908 58.249 57.345 -0.007 0.000 1.283 237 W CB -0.126 29.390 29.460 0.094 0.000 1.119 237 W HN -0.065 nan 8.180 nan 0.000 0.542 238 I N 0.762 121.220 120.570 -0.187 0.000 2.113 238 I HA -0.405 3.719 4.170 -0.077 0.000 0.238 238 I C 2.602 178.412 176.117 -0.513 0.000 1.070 238 I CA 1.966 63.003 61.300 -0.439 0.000 1.332 238 I CB -0.925 37.002 38.000 -0.122 0.000 1.044 238 I HN 0.062 nan 8.210 nan 0.000 0.402 239 Q N 0.553 120.170 119.800 -0.305 0.000 2.077 239 Q HA -0.288 4.006 4.340 -0.077 0.000 0.206 239 Q C 2.294 178.105 176.000 -0.315 0.000 0.989 239 Q CA 1.580 57.223 55.803 -0.267 0.000 0.853 239 Q CB -0.361 28.290 28.738 -0.145 0.000 0.907 239 Q HN 0.321 nan 8.270 nan 0.000 0.418 240 K N 1.105 121.320 120.400 -0.307 0.000 2.044 240 K HA -0.170 4.104 4.320 -0.077 0.000 0.210 240 K C 2.079 178.440 176.600 -0.400 0.000 1.049 240 K CA 1.735 57.846 56.287 -0.294 0.000 0.927 240 K CB -0.568 31.803 32.500 -0.214 0.000 0.713 240 K HN 0.274 nan 8.250 nan 0.000 0.443 241 V N 0.214 119.781 119.914 -0.578 0.000 2.379 241 V HA -0.149 3.925 4.120 -0.077 0.000 0.245 241 V C 2.329 178.143 176.094 -0.467 0.000 1.044 241 V CA 1.343 63.337 62.300 -0.511 0.000 1.036 241 V CB -0.230 31.130 31.823 -0.772 0.000 0.664 241 V HN 0.283 nan 8.190 nan 0.000 0.453 242 I N 0.566 120.744 120.570 -0.653 0.000 2.179 242 I HA -0.179 3.944 4.170 -0.077 0.000 0.242 242 I C 2.492 178.440 176.117 -0.283 0.000 1.088 242 I CA 2.141 63.061 61.300 -0.634 0.000 1.357 242 I CB -0.567 36.958 38.000 -0.791 0.000 1.051 242 I HN 0.326 nan 8.210 nan 0.000 0.409 243 D N 0.149 120.380 120.400 -0.282 0.000 2.144 243 D HA -0.236 4.358 4.640 -0.077 0.000 0.199 243 D C 2.078 178.228 176.300 -0.251 0.000 0.984 243 D CA 1.172 55.050 54.000 -0.204 0.000 0.834 243 D CB -0.172 40.522 40.800 -0.177 0.000 0.955 243 D HN 0.401 nan 8.370 nan 0.000 0.465 244 Q N -1.259 118.280 119.800 -0.434 0.000 2.436 244 Q HA -0.044 4.250 4.340 -0.077 0.000 0.209 244 Q C -0.389 175.012 176.000 -0.997 0.000 0.965 244 Q CA 0.628 55.954 55.803 -0.795 0.000 0.910 244 Q CB 0.245 28.293 28.738 -1.149 0.000 0.980 244 Q HN 0.080 nan 8.270 nan 0.000 0.491 245 F N 0.000 119.943 119.950 -0.012 0.000 2.286 245 F HA 0.000 4.481 4.527 -0.077 0.000 0.279 245 F CA 0.000 58.071 58.000 0.118 0.000 1.383 245 F CB 0.000 39.091 39.000 0.152 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574