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 2xhk_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENSLLTMFRE LGXXXLPLQI EQFERGKTIF FPGDPAERVY LLVKGAVKLS DATA SEQUENCE RVYESGEEIT VALLRENSVF GVLSLLTGQR SDRFYHAVAF TPVQLFSVPI DATA SEQUENCE EFMQKALIER PELANVMLQG LSSRILQTEM MIETLAHRDM GSRLVSFLLI DATA SEQUENCE LCRDFGIPSP DGITIDLKLS HQAIAEAIGS TRVTVTRLLG DLRESKLIAI DATA SEQUENCE HKKRITVFNP VALSQQFS 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.604 176.600 0.007 0.000 1.382 5 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 5 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 6 N N -0.671 118.043 118.700 0.024 0.000 3.308 6 N HA 0.278 5.019 4.740 0.001 0.000 0.276 6 N C 0.631 176.172 175.510 0.053 0.000 1.533 6 N CA 0.356 53.427 53.050 0.034 0.000 0.878 6 N CB 1.681 40.189 38.487 0.034 0.000 1.566 6 N HN 0.875 nan 8.380 nan 0.000 0.546 7 S N 0.317 116.049 115.700 0.053 0.000 2.845 7 S HA -0.049 4.422 4.470 0.001 0.000 0.246 7 S C 1.819 176.474 174.600 0.092 0.000 0.987 7 S CA 0.346 58.585 58.200 0.066 0.000 1.012 7 S CB -0.999 62.231 63.200 0.050 0.000 0.793 7 S HN 0.473 nan 8.310 nan 0.000 0.544 8 L N -0.079 121.211 121.223 0.111 0.000 2.127 8 L HA -0.128 4.213 4.340 0.001 0.000 0.211 8 L C 2.592 179.595 176.870 0.222 0.000 1.089 8 L CA 1.320 56.268 54.840 0.181 0.000 0.757 8 L CB -0.513 41.636 42.059 0.150 0.000 0.899 8 L HN 0.437 nan 8.230 nan 0.000 0.434 9 L N -0.824 120.495 121.223 0.160 0.000 1.956 9 L HA -0.298 4.043 4.340 0.001 0.000 0.216 9 L C 2.622 179.588 176.870 0.160 0.000 1.073 9 L CA 2.145 57.098 54.840 0.190 0.000 0.762 9 L CB -0.769 41.382 42.059 0.154 0.000 0.889 9 L HN 0.299 nan 8.230 nan 0.000 0.433 10 T N -0.461 114.157 114.554 0.107 0.000 2.699 10 T HA -0.230 4.120 4.350 0.001 0.000 0.268 10 T C 1.833 176.553 174.700 0.033 0.000 1.036 10 T CA 1.546 63.683 62.100 0.062 0.000 1.147 10 T CB -0.109 68.786 68.868 0.046 0.000 0.862 10 T HN 0.184 nan 8.240 nan 0.000 0.446 11 M N -0.315 119.320 119.600 0.058 0.000 2.236 11 M HA 0.204 4.685 4.480 0.001 0.000 0.266 11 M C 2.017 178.285 176.300 -0.054 0.000 1.070 11 M CA 1.011 56.313 55.300 0.004 0.000 1.137 11 M CB -1.411 31.200 32.600 0.018 0.000 1.378 11 M HN 0.197 nan 8.290 nan 0.000 0.426 12 F N 1.044 120.931 119.950 -0.105 0.000 2.134 12 F HA -0.164 4.364 4.527 0.001 0.000 0.299 12 F C 2.779 178.297 175.800 -0.470 0.000 1.097 12 F CA 1.605 59.483 58.000 -0.203 0.000 1.264 12 F CB -0.384 38.554 39.000 -0.103 0.000 1.001 12 F HN 0.113 nan 8.300 nan 0.000 0.479 13 R N 0.664 120.965 120.500 -0.331 0.000 2.133 13 R HA -0.218 4.123 4.340 0.001 0.000 0.247 13 R C 0.693 176.834 176.300 -0.265 0.000 1.151 13 R CA 1.968 57.798 56.100 -0.450 0.000 0.971 13 R CB -0.303 29.912 30.300 -0.141 0.000 0.866 13 R HN 0.306 nan 8.270 nan 0.000 0.447 14 E N -0.150 119.947 120.200 -0.172 0.000 2.405 14 E HA 0.077 4.428 4.350 0.001 0.000 0.214 14 E C 0.304 176.820 176.600 -0.141 0.000 1.101 14 E CA -0.218 56.106 56.400 -0.125 0.000 1.254 14 E CB 0.533 30.181 29.700 -0.086 0.000 1.240 14 E HN 0.357 nan 8.360 nan 0.000 0.439 15 L N -0.213 120.911 121.223 -0.164 0.000 2.664 15 L HA 0.233 4.574 4.340 0.001 0.000 0.233 15 L C 1.455 178.275 176.870 -0.084 0.000 1.113 15 L CA -0.419 54.334 54.840 -0.145 0.000 0.896 15 L CB 0.097 42.048 42.059 -0.181 0.000 1.163 15 L HN 0.236 nan 8.230 nan 0.000 0.497 21 P HA 0.130 nan 4.420 nan 0.000 0.267 21 P C -0.690 176.633 177.300 0.038 0.000 1.201 21 P CA -0.339 62.769 63.100 0.013 0.000 0.775 21 P CB 0.396 32.117 31.700 0.034 0.000 0.854 22 L N 2.675 123.902 121.223 0.007 0.000 2.426 22 L HA 0.081 4.422 4.340 0.001 0.000 0.271 22 L C 0.292 177.304 176.870 0.237 0.000 1.169 22 L CA 0.499 55.377 54.840 0.063 0.000 0.836 22 L CB 0.263 42.261 42.059 -0.101 0.000 1.112 22 L HN 0.278 nan 8.230 nan 0.000 0.465 23 Q N 4.242 124.216 119.800 0.290 0.000 2.256 23 Q HA 0.353 4.693 4.340 0.001 0.000 0.257 23 Q C -0.430 175.781 176.000 0.352 0.000 0.936 23 Q CA -0.884 55.096 55.803 0.296 0.000 0.903 23 Q CB 2.069 30.903 28.738 0.160 0.000 1.263 23 Q HN 0.480 nan 8.270 nan 0.000 0.440 24 I N 2.314 122.994 120.570 0.183 0.000 2.775 24 I HA -0.117 4.054 4.170 0.001 0.000 0.290 24 I C 0.645 176.760 176.117 -0.003 0.000 1.203 24 I CA 0.861 62.097 61.300 -0.107 0.000 1.433 24 I CB 0.018 37.918 38.000 -0.166 0.000 1.354 24 I HN 0.471 nan 8.210 nan 0.000 0.579 25 E N 6.494 126.705 120.200 0.017 0.000 2.175 25 E HA 0.357 4.708 4.350 0.001 0.000 0.278 25 E C -0.739 175.863 176.600 0.004 0.000 0.969 25 E CA -0.710 55.699 56.400 0.016 0.000 0.796 25 E CB 1.489 31.281 29.700 0.152 0.000 1.104 25 E HN 0.452 nan 8.360 nan 0.000 0.395 26 Q N 2.122 121.829 119.800 -0.155 0.000 2.245 26 Q HA 0.493 4.834 4.340 0.001 0.000 0.256 26 Q C -0.975 174.841 176.000 -0.307 0.000 0.942 26 Q CA -0.485 55.263 55.803 -0.092 0.000 0.896 26 Q CB 1.590 30.280 28.738 -0.079 0.000 1.272 26 Q HN 0.430 nan 8.270 nan 0.000 0.442 27 F N 0.593 120.531 119.950 -0.020 0.000 2.557 27 F HA 0.261 4.789 4.527 0.002 0.000 0.316 27 F C 0.352 176.127 175.800 -0.041 0.000 1.141 27 F CA -0.837 57.147 58.000 -0.026 0.000 0.922 27 F CB 1.801 40.779 39.000 -0.038 0.000 1.194 27 F HN 0.389 nan 8.300 nan 0.000 0.443 28 E N 1.717 121.974 120.200 0.095 0.000 2.408 28 E HA 0.135 4.486 4.350 0.001 0.000 0.259 28 E C 0.126 176.741 176.600 0.025 0.000 1.110 28 E CA -0.713 55.709 56.400 0.036 0.000 0.929 28 E CB 0.749 30.454 29.700 0.008 0.000 0.971 28 E HN 0.458 nan 8.360 nan 0.000 0.438 29 R N 0.508 120.992 120.500 -0.027 0.000 2.486 29 R HA -0.038 4.303 4.340 0.001 0.000 0.303 29 R C 0.727 176.980 176.300 -0.078 0.000 0.958 29 R CA 1.280 57.331 56.100 -0.082 0.000 1.077 29 R CB -0.337 29.890 30.300 -0.120 0.000 0.921 29 R HN 0.828 nan 8.270 nan 0.000 0.406 30 G N 3.217 111.957 108.800 -0.099 0.000 2.217 30 G HA2 -0.223 3.738 3.960 0.001 0.000 0.246 30 G HA3 -0.223 3.738 3.960 0.001 0.000 0.246 30 G C -0.192 174.681 174.900 -0.045 0.000 0.990 30 G CA -0.088 44.962 45.100 -0.083 0.000 0.627 30 G HN 0.513 nan 8.290 nan 0.000 0.522 31 K N 1.227 121.621 120.400 -0.010 0.000 2.202 31 K HA 0.502 4.822 4.320 0.001 0.000 0.264 31 K C 0.244 176.817 176.600 -0.045 0.000 1.010 31 K CA -0.044 56.269 56.287 0.043 0.000 0.940 31 K CB 0.788 33.378 32.500 0.150 0.000 0.983 31 K HN 0.132 nan 8.250 nan 0.000 0.475 32 T N 2.551 117.062 114.554 -0.072 0.000 2.817 32 T HA 0.260 4.611 4.350 0.001 0.000 0.293 32 T C 1.790 176.316 174.700 -0.290 0.000 0.964 32 T CA -0.304 61.603 62.100 -0.323 0.000 1.085 32 T CB 0.458 68.915 68.868 -0.685 0.000 0.921 32 T HN 0.369 nan 8.240 nan 0.000 0.502 33 I N 2.075 122.325 120.570 -0.533 0.000 2.429 33 I HA 0.186 4.357 4.170 0.001 0.000 0.247 33 I C 0.115 176.093 176.117 -0.231 0.000 1.099 33 I CA 0.592 61.549 61.300 -0.572 0.000 1.422 33 I CB 0.203 37.656 38.000 -0.911 0.000 1.112 33 I HN 0.583 nan 8.210 nan 0.000 0.430 34 F N -1.494 118.312 119.950 -0.240 0.000 2.631 34 F HA 0.633 5.161 4.527 0.001 0.000 0.308 34 F C -1.323 174.422 175.800 -0.091 0.000 1.097 34 F CA -1.971 55.976 58.000 -0.088 0.000 0.952 34 F CB 0.463 39.473 39.000 0.016 0.000 1.307 34 F HN -0.337 nan 8.300 nan 0.000 0.450 35 F N 1.537 121.729 119.950 0.404 0.000 2.450 35 F HA 0.678 5.206 4.527 0.002 0.000 0.332 35 F C -2.231 173.698 175.800 0.215 0.000 1.093 35 F CA -2.586 55.555 58.000 0.234 0.000 1.003 35 F CB 1.581 40.638 39.000 0.096 0.000 1.151 35 F HN 0.231 nan 8.300 nan 0.000 0.474 36 P HA 0.118 nan 4.420 nan 0.000 0.263 36 P C 0.678 178.082 177.300 0.173 0.000 1.175 36 P CA 1.267 64.499 63.100 0.220 0.000 0.761 36 P CB 0.438 32.241 31.700 0.172 0.000 0.794 37 G N 1.965 110.837 108.800 0.120 0.000 2.258 37 G HA2 -0.195 3.766 3.960 0.001 0.000 0.233 37 G HA3 -0.195 3.766 3.960 0.001 0.000 0.233 37 G C -0.022 174.923 174.900 0.075 0.000 1.006 37 G CA -0.242 44.908 45.100 0.082 0.000 0.620 37 G HN 0.513 nan 8.290 nan 0.000 0.511 38 D N 3.090 123.559 120.400 0.116 0.000 2.423 38 D HA 0.441 5.082 4.640 0.001 0.000 0.238 38 D C -1.848 174.461 176.300 0.016 0.000 1.142 38 D CA -0.710 53.349 54.000 0.099 0.000 0.884 38 D CB 0.937 41.844 40.800 0.179 0.000 1.199 38 D HN 0.242 nan 8.370 nan 0.000 0.438 39 P HA 0.165 nan 4.420 nan 0.000 0.271 39 P C -1.064 176.192 177.300 -0.074 0.000 1.218 39 P CA -0.489 62.595 63.100 -0.026 0.000 0.780 39 P CB 0.565 32.258 31.700 -0.011 0.000 0.901 40 A N 2.523 125.281 122.820 -0.103 0.000 2.910 40 A HA 0.237 4.558 4.320 0.001 0.000 0.316 40 A C 0.803 178.322 177.584 -0.108 0.000 1.493 40 A CA -0.362 51.581 52.037 -0.156 0.000 1.150 40 A CB -0.785 18.108 19.000 -0.178 0.000 1.159 40 A HN 0.637 nan 8.150 nan 0.000 0.526 41 E N 0.720 120.860 120.200 -0.099 0.000 2.562 41 E HA 0.223 4.573 4.350 0.001 0.000 0.214 41 E C 0.265 176.779 176.600 -0.143 0.000 0.979 41 E CA -0.246 56.094 56.400 -0.100 0.000 1.002 41 E CB 0.568 30.219 29.700 -0.081 0.000 1.048 41 E HN 0.562 nan 8.360 nan 0.000 0.488 42 R N 0.713 121.111 120.500 -0.170 0.000 2.795 42 R HA 0.587 4.927 4.340 0.001 0.000 0.275 42 R C -1.136 174.978 176.300 -0.309 0.000 0.981 42 R CA -0.903 55.016 56.100 -0.303 0.000 0.917 42 R CB 2.707 32.714 30.300 -0.489 0.000 1.202 42 R HN -0.105 nan 8.270 nan 0.000 0.469 43 V N 1.553 121.280 119.914 -0.310 0.000 2.815 43 V HA 0.542 4.663 4.120 0.001 0.000 0.314 43 V C -1.138 174.792 176.094 -0.273 0.000 1.064 43 V CA -0.918 61.290 62.300 -0.154 0.000 0.952 43 V CB 1.490 33.338 31.823 0.043 0.000 1.020 43 V HN 0.588 nan 8.190 nan 0.000 0.439 44 Y N 2.543 122.713 120.300 -0.217 0.000 2.462 44 Y HA 0.726 5.277 4.550 0.001 0.000 0.346 44 Y C -0.518 175.099 175.900 -0.471 0.000 0.976 44 Y CA -0.880 56.961 58.100 -0.432 0.000 1.044 44 Y CB 2.054 39.799 38.460 -1.192 0.000 1.230 44 Y HN 0.527 nan 8.280 nan 0.000 0.455 45 L N 4.292 125.304 121.223 -0.351 0.000 2.319 45 L HA 0.544 4.884 4.340 0.001 0.000 0.281 45 L C -1.375 175.495 176.870 -0.000 0.000 1.005 45 L CA -0.825 53.777 54.840 -0.395 0.000 0.828 45 L CB 0.960 42.399 42.059 -1.034 0.000 1.227 45 L HN 0.628 nan 8.230 nan 0.000 0.415 46 L N 6.130 127.472 121.223 0.198 0.000 2.418 46 L HA 0.251 4.591 4.340 0.001 0.000 0.274 46 L C 0.302 177.199 176.870 0.044 0.000 1.135 46 L CA 0.641 55.586 54.840 0.175 0.000 0.870 46 L CB 1.190 43.330 42.059 0.134 0.000 1.154 46 L HN 0.638 nan 8.230 nan 0.000 0.462 47 V N 3.560 123.472 119.914 -0.004 0.000 2.627 47 V HA 0.267 4.388 4.120 0.001 0.000 0.239 47 V C 0.636 176.723 176.094 -0.011 0.000 1.077 47 V CA 0.640 62.922 62.300 -0.029 0.000 1.103 47 V CB -0.281 31.460 31.823 -0.136 0.000 0.802 47 V HN 0.652 nan 8.190 nan 0.000 0.482 48 K N 0.018 120.412 120.400 -0.011 0.000 2.422 48 K HA 0.644 4.965 4.320 0.001 0.000 0.251 48 K C 0.070 176.686 176.600 0.025 0.000 0.933 48 K CA 0.525 56.819 56.287 0.011 0.000 0.798 48 K CB 1.840 34.341 32.500 0.002 0.000 1.238 48 K HN 0.429 nan 8.250 nan 0.000 0.428 49 G N 0.778 109.609 108.800 0.052 0.000 2.548 49 G HA2 0.166 4.127 3.960 0.001 0.000 0.208 49 G HA3 0.166 4.127 3.960 0.001 0.000 0.208 49 G C -1.465 173.497 174.900 0.103 0.000 1.308 49 G CA -0.389 44.744 45.100 0.055 0.000 0.924 49 G HN 0.835 nan 8.290 nan 0.000 0.540 50 A N -1.551 121.299 122.820 0.050 0.000 2.422 50 A HA 0.831 5.152 4.320 0.001 0.000 0.302 50 A C -0.667 176.871 177.584 -0.077 0.000 1.041 50 A CA 0.010 52.074 52.037 0.044 0.000 0.708 50 A CB 2.212 21.156 19.000 -0.094 0.000 1.257 50 A HN 1.914 nan 8.150 nan 0.000 0.414 51 V N 2.357 122.140 119.914 -0.218 0.000 2.417 51 V HA 0.424 4.545 4.120 0.001 0.000 0.291 51 V C 0.120 175.971 176.094 -0.404 0.000 1.024 51 V CA -0.605 61.462 62.300 -0.389 0.000 0.861 51 V CB 1.724 33.112 31.823 -0.725 0.000 0.985 51 V HN 0.893 nan 8.190 nan 0.000 0.436 52 K N 5.367 125.549 120.400 -0.363 0.000 2.211 52 K HA 0.603 4.924 4.320 0.001 0.000 0.275 52 K C -1.204 175.148 176.600 -0.413 0.000 1.024 52 K CA -0.499 55.564 56.287 -0.374 0.000 0.887 52 K CB 0.819 33.148 32.500 -0.286 0.000 1.084 52 K HN 0.601 nan 8.250 nan 0.000 0.463 53 L N 3.904 124.902 121.223 -0.375 0.000 2.296 53 L HA 0.392 4.733 4.340 0.001 0.000 0.286 53 L C -0.283 176.379 176.870 -0.347 0.000 1.023 53 L CA -0.570 54.063 54.840 -0.346 0.000 0.812 53 L CB 1.683 43.570 42.059 -0.287 0.000 1.223 53 L HN 0.810 nan 8.230 nan 0.000 0.421 54 S N 2.260 117.791 115.700 -0.282 0.000 2.595 54 S HA 0.721 5.192 4.470 0.001 0.000 0.281 54 S C -0.914 173.613 174.600 -0.122 0.000 1.117 54 S CA -1.066 56.998 58.200 -0.228 0.000 0.873 54 S CB 2.552 65.688 63.200 -0.107 0.000 1.108 54 S HN 0.560 nan 8.310 nan 0.000 0.477 55 R N 0.956 121.384 120.500 -0.119 0.000 2.265 55 R HA 0.665 5.006 4.340 0.001 0.000 0.319 55 R C -1.515 174.674 176.300 -0.185 0.000 1.006 55 R CA -0.484 55.589 56.100 -0.045 0.000 0.880 55 R CB 0.858 31.087 30.300 -0.119 0.000 1.077 55 R HN 0.630 nan 8.270 nan 0.000 0.454 56 V N 6.298 126.127 119.914 -0.141 0.000 2.370 56 V HA 0.403 4.524 4.120 0.001 0.000 0.283 56 V C -0.640 175.346 176.094 -0.180 0.000 1.023 56 V CA -0.695 61.553 62.300 -0.088 0.000 0.857 56 V CB 0.757 32.595 31.823 0.026 0.000 0.985 56 V HN 0.655 nan 8.190 nan 0.000 0.443 57 Y N 1.476 121.824 120.300 0.080 0.000 2.458 57 Y HA 0.329 4.879 4.550 0.001 0.000 0.322 57 Y C 1.665 177.595 175.900 0.049 0.000 1.259 57 Y CA -0.794 57.343 58.100 0.062 0.000 1.302 57 Y CB 0.916 39.406 38.460 0.049 0.000 1.314 57 Y HN 0.625 nan 8.280 nan 0.000 0.509 58 E N -0.070 120.263 120.200 0.221 0.000 2.153 58 E HA -0.174 4.177 4.350 0.001 0.000 0.194 58 E C 1.854 178.515 176.600 0.101 0.000 0.988 58 E CA 1.629 58.102 56.400 0.122 0.000 0.811 58 E CB -0.131 29.626 29.700 0.095 0.000 0.746 58 E HN 0.672 nan 8.360 nan 0.000 0.466 59 S N -0.369 115.398 115.700 0.113 0.000 2.537 59 S HA -0.016 4.455 4.470 0.001 0.000 0.240 59 S C 1.724 176.372 174.600 0.080 0.000 0.981 59 S CA 0.824 59.071 58.200 0.078 0.000 0.948 59 S CB -0.060 63.176 63.200 0.060 0.000 0.759 59 S HN 0.442 nan 8.310 nan 0.000 0.531 60 G N 0.808 109.669 108.800 0.101 0.000 2.241 60 G HA2 -0.326 3.634 3.960 0.001 0.000 0.244 60 G HA3 -0.326 3.634 3.960 0.001 0.000 0.244 60 G C -0.083 174.883 174.900 0.110 0.000 0.998 60 G CA 0.208 45.362 45.100 0.089 0.000 0.621 60 G HN 0.795 nan 8.290 nan 0.000 0.519 61 E N 1.081 121.365 120.200 0.139 0.000 2.414 61 E HA 0.453 4.804 4.350 0.001 0.000 0.263 61 E C -0.064 176.667 176.600 0.217 0.000 1.000 61 E CA 0.084 56.579 56.400 0.158 0.000 0.914 61 E CB 0.320 30.104 29.700 0.141 0.000 0.948 61 E HN 0.433 nan 8.360 nan 0.000 0.444 62 E N 3.631 123.924 120.200 0.154 0.000 2.222 62 E HA 0.372 4.723 4.350 0.001 0.000 0.267 62 E C -1.408 175.250 176.600 0.096 0.000 0.884 62 E CA -0.882 55.588 56.400 0.116 0.000 0.764 62 E CB 0.974 30.727 29.700 0.089 0.000 1.169 62 E HN 0.354 nan 8.360 nan 0.000 0.413 63 I N 2.606 123.219 120.570 0.072 0.000 2.509 63 I HA 0.257 4.428 4.170 0.001 0.000 0.293 63 I C -0.318 175.759 176.117 -0.066 0.000 1.020 63 I CA -0.730 60.593 61.300 0.039 0.000 1.088 63 I CB 2.016 40.107 38.000 0.152 0.000 1.267 63 I HN 0.468 nan 8.210 nan 0.000 0.430 64 T N 5.736 120.224 114.554 -0.110 0.000 2.743 64 T HA 0.323 4.674 4.350 0.001 0.000 0.293 64 T C 1.160 175.743 174.700 -0.196 0.000 0.945 64 T CA -0.198 61.796 62.100 -0.178 0.000 1.030 64 T CB 1.290 70.038 68.868 -0.201 0.000 0.912 64 T HN 0.345 nan 8.240 nan 0.000 0.483 65 V N 2.104 121.859 119.914 -0.265 0.000 3.263 65 V HA 0.477 4.598 4.120 0.001 0.000 0.248 65 V C 0.784 176.756 176.094 -0.203 0.000 1.145 65 V CA 0.711 62.852 62.300 -0.266 0.000 1.107 65 V CB 0.173 31.683 31.823 -0.520 0.000 0.797 65 V HN 0.998 nan 8.190 nan 0.000 0.467 66 A N -0.232 122.456 122.820 -0.220 0.000 2.566 66 A HA 0.670 4.991 4.320 0.001 0.000 0.297 66 A C -1.484 175.980 177.584 -0.200 0.000 1.059 66 A CA -0.274 51.664 52.037 -0.164 0.000 0.691 66 A CB 1.472 20.387 19.000 -0.142 0.000 1.282 66 A HN 0.092 nan 8.150 nan 0.000 0.401 67 L N 3.479 124.621 121.223 -0.134 0.000 2.324 67 L HA 0.465 4.806 4.340 0.001 0.000 0.274 67 L C -1.213 175.636 176.870 -0.035 0.000 1.012 67 L CA -0.531 54.217 54.840 -0.154 0.000 0.859 67 L CB 0.647 42.635 42.059 -0.118 0.000 1.224 67 L HN 0.720 nan 8.230 nan 0.000 0.429 68 L N 4.946 126.101 121.223 -0.114 0.000 2.326 68 L HA 0.467 4.808 4.340 0.001 0.000 0.278 68 L C 0.523 177.413 176.870 0.033 0.000 1.092 68 L CA -0.408 54.363 54.840 -0.114 0.000 0.810 68 L CB 1.064 42.930 42.059 -0.322 0.000 1.153 68 L HN 0.606 nan 8.230 nan 0.000 0.439 69 R N 2.632 123.089 120.500 -0.072 0.000 2.700 69 R HA 0.400 4.740 4.340 0.001 0.000 0.253 69 R C -0.546 175.698 176.300 -0.094 0.000 1.091 69 R CA -0.750 55.231 56.100 -0.198 0.000 1.104 69 R CB 0.824 30.776 30.300 -0.580 0.000 1.202 69 R HN 0.562 nan 8.270 nan 0.000 0.532 70 E N 0.763 120.912 120.200 -0.086 0.000 2.413 70 E HA -0.016 4.335 4.350 0.001 0.000 0.263 70 E C -0.419 176.159 176.600 -0.037 0.000 1.015 70 E CA 0.517 56.899 56.400 -0.031 0.000 0.916 70 E CB 0.108 29.799 29.700 -0.014 0.000 0.947 70 E HN 0.725 nan 8.360 nan 0.000 0.440 71 N N 0.392 119.089 118.700 -0.005 0.000 2.818 71 N HA -0.153 4.588 4.740 0.001 0.000 0.250 71 N C -1.157 174.358 175.510 0.008 0.000 1.108 71 N CA 0.252 53.303 53.050 0.002 0.000 0.745 71 N CB -0.661 37.828 38.487 0.004 0.000 1.104 71 N HN 0.189 nan 8.380 nan 0.000 0.557 72 S N 0.593 116.308 115.700 0.025 0.000 2.513 72 S HA 0.418 4.889 4.470 0.001 0.000 0.276 72 S C 0.603 175.294 174.600 0.152 0.000 1.254 72 S CA -0.743 57.497 58.200 0.066 0.000 1.053 72 S CB 1.759 64.982 63.200 0.039 0.000 0.958 72 S HN 0.148 nan 8.310 nan 0.000 0.491 73 V N 5.306 125.302 119.914 0.136 0.000 2.686 73 V HA 0.528 4.648 4.120 0.001 0.000 0.295 73 V C -0.096 176.188 176.094 0.317 0.000 1.055 73 V CA -0.028 62.368 62.300 0.160 0.000 1.050 73 V CB -0.388 31.524 31.823 0.148 0.000 0.984 73 V HN 0.825 nan 8.190 nan 0.000 0.482 74 F N 0.031 120.057 119.950 0.127 0.000 2.831 74 F HA 0.813 5.341 4.527 0.002 0.000 0.318 74 F C 0.596 176.571 175.800 0.290 0.000 1.174 74 F CA -0.447 57.646 58.000 0.154 0.000 0.918 74 F CB 1.379 40.422 39.000 0.073 0.000 1.364 74 F HN 0.862 nan 8.300 nan 0.000 0.475 75 G N 0.562 109.572 108.800 0.350 0.000 2.160 75 G HA2 -0.229 3.732 3.960 0.001 0.000 0.244 75 G HA3 -0.229 3.732 3.960 0.001 0.000 0.244 75 G C 0.319 175.274 174.900 0.092 0.000 1.022 75 G CA 0.130 45.370 45.100 0.233 0.000 0.741 75 G HN 1.057 nan 8.290 nan 0.000 0.508 76 V N -0.071 119.919 119.914 0.128 0.000 2.867 76 V HA -0.111 4.010 4.120 0.001 0.000 0.260 76 V C 2.695 178.811 176.094 0.037 0.000 1.099 76 V CA 2.131 64.485 62.300 0.090 0.000 1.122 76 V CB -0.085 31.814 31.823 0.127 0.000 0.708 76 V HN 0.590 nan 8.190 nan 0.000 0.490 77 L N 1.125 122.339 121.223 -0.016 0.000 2.127 77 L HA -0.159 4.182 4.340 0.001 0.000 0.211 77 L C 2.712 179.559 176.870 -0.039 0.000 1.089 77 L CA 2.516 57.331 54.840 -0.042 0.000 0.757 77 L CB -0.769 41.199 42.059 -0.152 0.000 0.899 77 L HN 0.527 nan 8.230 nan 0.000 0.434 78 S N -1.087 114.578 115.700 -0.058 0.000 2.419 78 S HA -0.211 4.260 4.470 0.001 0.000 0.235 78 S C 1.969 176.552 174.600 -0.027 0.000 1.019 78 S CA 1.548 59.715 58.200 -0.056 0.000 0.982 78 S CB -1.018 62.137 63.200 -0.074 0.000 0.789 78 S HN 0.548 nan 8.310 nan 0.000 0.490 79 L N 0.549 121.769 121.223 -0.005 0.000 2.291 79 L HA 0.200 4.541 4.340 0.001 0.000 0.214 79 L C 0.704 177.579 176.870 0.009 0.000 1.120 79 L CA 0.372 55.216 54.840 0.006 0.000 0.799 79 L CB -0.455 41.619 42.059 0.024 0.000 0.925 79 L HN 0.290 nan 8.230 nan 0.000 0.446 80 L N 1.085 122.314 121.223 0.011 0.000 2.407 80 L HA 0.115 4.456 4.340 0.001 0.000 0.282 80 L C 0.088 176.962 176.870 0.006 0.000 1.110 80 L CA -0.047 54.801 54.840 0.015 0.000 0.863 80 L CB -0.087 41.987 42.059 0.026 0.000 1.207 80 L HN 0.142 nan 8.230 nan 0.000 0.454 81 T N 0.374 114.931 114.554 0.005 0.000 2.937 81 T HA 0.291 4.642 4.350 0.001 0.000 0.283 81 T C 1.192 175.895 174.700 0.005 0.000 1.012 81 T CA -0.230 61.871 62.100 0.002 0.000 0.997 81 T CB 1.769 70.636 68.868 -0.001 0.000 1.136 81 T HN 0.589 nan 8.240 nan 0.000 0.551 82 G N -0.031 108.771 108.800 0.003 0.000 2.848 82 G HA2 0.055 4.016 3.960 0.001 0.000 0.208 82 G HA3 0.055 4.016 3.960 0.001 0.000 0.208 82 G C 0.527 175.427 174.900 -0.000 0.000 1.152 82 G CA -0.250 44.851 45.100 0.001 0.000 0.789 82 G HN 0.779 nan 8.290 nan 0.000 0.531 83 Q N 0.270 120.071 119.800 0.002 0.000 2.320 83 Q HA 0.158 4.499 4.340 0.001 0.000 0.311 83 Q C 0.168 176.167 176.000 -0.002 0.000 1.083 83 Q CA -0.099 55.706 55.803 0.003 0.000 1.001 83 Q CB 0.498 29.241 28.738 0.009 0.000 1.074 83 Q HN 0.033 nan 8.270 nan 0.000 0.379 84 R N 2.861 123.359 120.500 -0.003 0.000 2.369 84 R HA 0.289 4.630 4.340 0.001 0.000 0.310 84 R C -1.126 175.171 176.300 -0.004 0.000 1.141 84 R CA -0.044 56.050 56.100 -0.009 0.000 1.116 84 R CB -0.177 30.117 30.300 -0.010 0.000 1.135 84 R HN 0.916 nan 8.270 nan 0.000 0.529 85 S N 0.882 116.580 115.700 -0.002 0.000 2.766 85 S HA 0.609 5.080 4.470 0.001 0.000 0.307 85 S C -0.653 173.946 174.600 -0.002 0.000 1.121 85 S CA -0.918 57.289 58.200 0.011 0.000 0.980 85 S CB 1.618 64.839 63.200 0.035 0.000 1.159 85 S HN 0.363 nan 8.310 nan 0.000 0.546 86 D N 0.511 120.924 120.400 0.022 0.000 2.163 86 D HA 0.434 5.074 4.640 0.001 0.000 0.248 86 D C -0.270 176.020 176.300 -0.017 0.000 1.035 86 D CA -0.444 53.560 54.000 0.006 0.000 0.872 86 D CB 0.989 41.809 40.800 0.034 0.000 1.183 86 D HN 0.388 nan 8.370 nan 0.000 0.445 87 R N 0.680 121.100 120.500 -0.134 0.000 2.538 87 R HA -0.057 4.284 4.340 0.001 0.000 0.273 87 R C 0.643 176.884 176.300 -0.099 0.000 0.967 87 R CA 0.604 56.542 56.100 -0.271 0.000 1.101 87 R CB -0.101 30.061 30.300 -0.230 0.000 0.908 87 R HN 0.527 nan 8.270 nan 0.000 0.411 88 F N -0.319 119.577 119.950 -0.090 0.000 2.767 88 F HA 0.389 4.917 4.527 0.001 0.000 0.323 88 F C -0.506 175.297 175.800 0.005 0.000 1.091 88 F CA -0.904 57.041 58.000 -0.091 0.000 1.192 88 F CB 0.098 38.975 39.000 -0.204 0.000 1.056 88 F HN 0.176 nan 8.300 nan 0.000 0.571 89 Y N 1.119 121.391 120.300 -0.048 0.000 2.488 89 Y HA 0.392 4.943 4.550 0.001 0.000 0.325 89 Y C 0.035 176.093 175.900 0.263 0.000 1.204 89 Y CA -2.283 55.890 58.100 0.122 0.000 1.229 89 Y CB 0.263 38.764 38.460 0.068 0.000 1.274 89 Y HN 0.079 nan 8.280 nan 0.000 0.493 90 H N 0.963 120.157 119.070 0.206 0.000 2.519 90 H HA 0.705 5.262 4.556 0.001 0.000 0.316 90 H C -1.214 173.951 175.328 -0.271 0.000 1.065 90 H CA -0.837 55.206 56.048 -0.008 0.000 1.264 90 H CB 0.744 30.496 29.762 -0.016 0.000 1.413 90 H HN 0.789 nan 8.280 nan 0.000 0.465 91 A N 5.669 128.076 122.820 -0.689 0.000 2.288 91 A HA 0.528 4.849 4.320 0.001 0.000 0.320 91 A C -0.980 176.070 177.584 -0.891 0.000 1.217 91 A CA -0.544 50.902 52.037 -0.986 0.000 0.840 91 A CB 0.994 19.003 19.000 -1.652 0.000 1.179 91 A HN 0.472 nan 8.150 nan 0.000 0.504 92 V N 1.643 121.118 119.914 -0.733 0.000 2.789 92 V HA 0.640 4.761 4.120 0.001 0.000 0.311 92 V C 0.553 176.413 176.094 -0.391 0.000 1.073 92 V CA -0.521 61.438 62.300 -0.568 0.000 0.921 92 V CB 1.953 33.456 31.823 -0.532 0.000 1.009 92 V HN 1.208 nan 8.190 nan 0.000 0.426 93 A N 3.228 125.869 122.820 -0.298 0.000 2.438 93 A HA 0.336 4.657 4.320 0.001 0.000 0.280 93 A C 0.441 177.962 177.584 -0.105 0.000 1.160 93 A CA 0.129 52.054 52.037 -0.188 0.000 0.821 93 A CB -0.383 18.560 19.000 -0.094 0.000 1.101 93 A HN 0.921 nan 8.150 nan 0.000 0.515 94 F N 2.876 122.688 119.950 -0.231 0.000 2.335 94 F HA 0.053 4.581 4.527 0.002 0.000 0.296 94 F C 1.534 177.232 175.800 -0.170 0.000 1.091 94 F CA 1.631 59.505 58.000 -0.209 0.000 1.399 94 F CB 0.332 39.188 39.000 -0.241 0.000 1.067 94 F HN 0.615 nan 8.300 nan 0.000 0.520 95 T N -2.383 112.100 114.554 -0.118 0.000 2.883 95 T HA 0.516 4.867 4.350 0.001 0.000 0.284 95 T C -2.822 171.831 174.700 -0.080 0.000 1.041 95 T CA -2.439 59.574 62.100 -0.145 0.000 1.007 95 T CB 1.323 70.138 68.868 -0.088 0.000 1.220 95 T HN -0.342 nan 8.240 nan 0.000 0.552 96 P HA 0.392 nan 4.420 nan 0.000 0.266 96 P C -1.124 176.182 177.300 0.009 0.000 1.195 96 P CA -0.292 62.800 63.100 -0.014 0.000 0.768 96 P CB 0.510 32.200 31.700 -0.017 0.000 0.838 97 V N 4.179 124.125 119.914 0.054 0.000 2.709 97 V HA 0.298 4.418 4.120 0.001 0.000 0.308 97 V C -0.321 175.841 176.094 0.113 0.000 1.062 97 V CA -0.462 61.877 62.300 0.065 0.000 0.901 97 V CB 2.040 33.883 31.823 0.033 0.000 1.003 97 V HN 0.451 nan 8.190 nan 0.000 0.425 98 Q N 4.317 124.149 119.800 0.053 0.000 2.333 98 Q HA 0.816 5.157 4.340 0.001 0.000 0.267 98 Q C -1.364 174.622 176.000 -0.023 0.000 1.012 98 Q CA -0.683 55.127 55.803 0.012 0.000 0.824 98 Q CB 2.507 31.211 28.738 -0.057 0.000 1.290 98 Q HN 0.627 nan 8.270 nan 0.000 0.449 99 L N -1.619 119.588 121.223 -0.028 0.000 2.540 99 L HA 0.698 5.038 4.340 0.001 0.000 0.256 99 L C -1.534 175.258 176.870 -0.130 0.000 1.001 99 L CA -0.824 53.999 54.840 -0.027 0.000 0.843 99 L CB 0.917 43.087 42.059 0.185 0.000 1.436 99 L HN 0.308 nan 8.230 nan 0.000 0.410 100 F N 0.500 120.524 119.950 0.122 0.000 2.432 100 F HA 0.856 5.384 4.527 0.001 0.000 0.329 100 F C 0.658 176.536 175.800 0.130 0.000 1.076 100 F CA -0.058 58.029 58.000 0.146 0.000 1.018 100 F CB 2.140 41.258 39.000 0.196 0.000 1.201 100 F HN 0.794 nan 8.300 nan 0.000 0.489 101 S N 1.329 117.219 115.700 0.318 0.000 2.548 101 S HA 0.867 5.338 4.470 0.001 0.000 0.276 101 S C -1.769 172.825 174.600 -0.009 0.000 1.129 101 S CA -0.634 57.560 58.200 -0.010 0.000 0.931 101 S CB 1.562 64.664 63.200 -0.164 0.000 1.068 101 S HN 0.399 nan 8.310 nan 0.000 0.480 102 V N 3.643 123.482 119.914 -0.126 0.000 2.577 102 V HA 0.548 4.669 4.120 0.001 0.000 0.303 102 V C -2.587 173.344 176.094 -0.271 0.000 1.042 102 V CA -2.017 60.207 62.300 -0.128 0.000 0.872 102 V CB 1.872 33.660 31.823 -0.059 0.000 0.998 102 V HN 0.821 nan 8.190 nan 0.000 0.423 103 P HA 0.184 nan 4.420 nan 0.000 0.267 103 P C 0.868 178.000 177.300 -0.280 0.000 1.200 103 P CA -0.020 62.816 63.100 -0.441 0.000 0.772 103 P CB 0.916 32.177 31.700 -0.732 0.000 0.855 104 I N 2.933 123.398 120.570 -0.175 0.000 2.226 104 I HA -0.268 3.903 4.170 0.001 0.000 0.245 104 I C 2.080 178.181 176.117 -0.026 0.000 1.100 104 I CA 1.607 62.855 61.300 -0.087 0.000 1.374 104 I CB -0.597 37.362 38.000 -0.068 0.000 1.057 104 I HN 0.420 nan 8.210 nan 0.000 0.413 105 E N 0.511 120.705 120.200 -0.011 0.000 2.147 105 E HA -0.320 4.031 4.350 0.001 0.000 0.199 105 E C 2.334 179.057 176.600 0.205 0.000 1.005 105 E CA 1.978 58.426 56.400 0.080 0.000 0.810 105 E CB -1.462 28.294 29.700 0.094 0.000 0.736 105 E HN 0.617 nan 8.360 nan 0.000 0.460 106 F N 0.150 120.056 119.950 -0.073 0.000 2.102 106 F HA -0.151 4.377 4.527 0.001 0.000 0.298 106 F C 2.783 178.515 175.800 -0.113 0.000 1.105 106 F CA 0.521 58.467 58.000 -0.090 0.000 1.239 106 F CB -0.233 38.706 39.000 -0.102 0.000 0.991 106 F HN -0.028 nan 8.300 nan 0.000 0.474 107 M N 0.564 120.216 119.600 0.086 0.000 2.082 107 M HA -0.257 4.224 4.480 0.001 0.000 0.258 107 M C 2.314 178.598 176.300 -0.027 0.000 1.071 107 M CA 1.836 57.114 55.300 -0.037 0.000 1.103 107 M CB -1.123 31.442 32.600 -0.059 0.000 1.307 107 M HN 0.159 nan 8.290 nan 0.000 0.409 108 Q N -0.077 119.722 119.800 -0.002 0.000 2.062 108 Q HA -0.243 4.098 4.340 0.001 0.000 0.209 108 Q C 2.074 178.066 176.000 -0.014 0.000 0.996 108 Q CA 1.909 57.709 55.803 -0.005 0.000 0.859 108 Q CB -0.622 28.119 28.738 0.006 0.000 0.920 108 Q HN 0.553 nan 8.270 nan 0.000 0.415 109 K N 0.336 120.730 120.400 -0.010 0.000 2.057 109 K HA -0.039 4.282 4.320 0.001 0.000 0.206 109 K C 2.125 178.690 176.600 -0.058 0.000 1.050 109 K CA 1.065 57.331 56.287 -0.034 0.000 0.935 109 K CB -0.198 32.274 32.500 -0.046 0.000 0.715 109 K HN 0.195 nan 8.250 nan 0.000 0.439 110 A N 1.122 123.899 122.820 -0.071 0.000 1.933 110 A HA -0.126 4.195 4.320 0.001 0.000 0.218 110 A C 2.068 179.609 177.584 -0.072 0.000 1.175 110 A CA 1.224 53.207 52.037 -0.090 0.000 0.628 110 A CB -0.636 18.291 19.000 -0.121 0.000 0.814 110 A HN 0.165 nan 8.150 nan 0.000 0.444 111 L N -0.683 120.504 121.223 -0.060 0.000 2.079 111 L HA -0.191 4.149 4.340 0.001 0.000 0.210 111 L C 2.436 179.285 176.870 -0.035 0.000 1.081 111 L CA 1.189 56.003 54.840 -0.044 0.000 0.752 111 L CB -0.456 41.584 42.059 -0.032 0.000 0.896 111 L HN 0.392 nan 8.230 nan 0.000 0.433 112 I N -0.096 120.454 120.570 -0.034 0.000 2.193 112 I HA -0.253 3.917 4.170 0.001 0.000 0.240 112 I C 2.572 178.669 176.117 -0.033 0.000 1.084 112 I CA 1.504 62.787 61.300 -0.029 0.000 1.365 112 I CB -0.256 37.727 38.000 -0.027 0.000 1.064 112 I HN 0.372 nan 8.210 nan 0.000 0.410 113 E N 1.048 121.223 120.200 -0.042 0.000 2.427 113 E HA -0.082 4.269 4.350 0.001 0.000 0.196 113 E C 0.421 176.996 176.600 -0.042 0.000 1.028 113 E CA 0.377 56.751 56.400 -0.044 0.000 0.864 113 E CB 0.146 29.814 29.700 -0.054 0.000 0.813 113 E HN 0.288 nan 8.360 nan 0.000 0.514 114 R N 0.732 121.207 120.500 -0.043 0.000 2.545 114 R HA 0.247 4.588 4.340 0.001 0.000 0.289 114 R C -2.286 173.996 176.300 -0.030 0.000 1.327 114 R CA -1.936 54.142 56.100 -0.037 0.000 1.040 114 R CB 1.531 31.806 30.300 -0.043 0.000 1.176 114 R HN -0.057 nan 8.270 nan 0.000 0.518 115 P HA -0.180 nan 4.420 nan 0.000 0.216 115 P C 0.279 177.572 177.300 -0.011 0.000 1.150 115 P CA 1.137 64.228 63.100 -0.015 0.000 0.837 115 P CB 0.446 32.139 31.700 -0.012 0.000 0.786 116 E N -0.423 119.770 120.200 -0.011 0.000 2.147 116 E HA -0.175 4.176 4.350 0.001 0.000 0.199 116 E C 1.620 178.217 176.600 -0.004 0.000 1.005 116 E CA 1.012 57.408 56.400 -0.006 0.000 0.810 116 E CB -1.106 28.590 29.700 -0.007 0.000 0.736 116 E HN 0.171 nan 8.360 nan 0.000 0.460 117 L N 0.109 121.324 121.223 -0.013 0.000 2.492 117 L HA 0.189 4.529 4.340 0.001 0.000 0.223 117 L C 2.100 178.968 176.870 -0.004 0.000 1.132 117 L CA 1.019 55.852 54.840 -0.012 0.000 0.850 117 L CB -1.542 40.495 42.059 -0.037 0.000 0.966 117 L HN 0.147 nan 8.230 nan 0.000 0.454 118 A N 0.692 123.510 122.820 -0.005 0.000 1.873 118 A HA -0.286 4.035 4.320 0.001 0.000 0.218 118 A C 2.194 179.788 177.584 0.017 0.000 1.193 118 A CA 2.134 54.174 52.037 0.004 0.000 0.629 118 A CB -0.823 18.178 19.000 0.002 0.000 0.826 118 A HN 0.563 nan 8.150 nan 0.000 0.447 119 N N 0.065 118.774 118.700 0.015 0.000 2.166 119 N HA -0.140 4.601 4.740 0.001 0.000 0.186 119 N C 1.619 177.148 175.510 0.031 0.000 1.019 119 N CA 1.845 54.908 53.050 0.021 0.000 0.856 119 N CB -0.123 38.373 38.487 0.016 0.000 0.993 119 N HN 0.273 nan 8.380 nan 0.000 0.426 120 V N 1.323 121.258 119.914 0.036 0.000 2.427 120 V HA -0.176 3.945 4.120 0.001 0.000 0.248 120 V C 2.632 178.771 176.094 0.075 0.000 1.051 120 V CA 1.119 63.453 62.300 0.056 0.000 1.048 120 V CB -0.408 31.454 31.823 0.066 0.000 0.666 120 V HN 0.350 nan 8.190 nan 0.000 0.456 121 M N -0.399 119.245 119.600 0.073 0.000 2.099 121 M HA -0.048 4.433 4.480 0.001 0.000 0.262 121 M C 2.285 178.629 176.300 0.074 0.000 1.067 121 M CA 1.759 57.114 55.300 0.092 0.000 1.124 121 M CB -1.032 31.613 32.600 0.075 0.000 1.353 121 M HN 0.290 nan 8.290 nan 0.000 0.410 122 L N -0.121 121.134 121.223 0.053 0.000 2.042 122 L HA -0.270 4.071 4.340 0.001 0.000 0.210 122 L C 2.603 179.500 176.870 0.045 0.000 1.076 122 L CA 1.401 56.267 54.840 0.044 0.000 0.749 122 L CB -0.779 41.299 42.059 0.033 0.000 0.893 122 L HN 0.406 nan 8.230 nan 0.000 0.432 123 Q N -0.335 119.492 119.800 0.044 0.000 2.084 123 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 123 Q C 2.357 178.385 176.000 0.047 0.000 0.978 123 Q CA 1.464 57.291 55.803 0.040 0.000 0.844 123 Q CB -0.427 28.334 28.738 0.037 0.000 0.898 123 Q HN 0.638 nan 8.270 nan 0.000 0.426 124 G N 0.703 109.541 108.800 0.063 0.000 2.421 124 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 124 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 124 G C 1.287 176.229 174.900 0.070 0.000 1.171 124 G CA 0.532 45.675 45.100 0.071 0.000 0.775 124 G HN 0.119 nan 8.290 nan 0.000 0.543 125 L N 1.314 122.581 121.223 0.074 0.000 2.109 125 L HA 0.058 4.399 4.340 0.001 0.000 0.207 125 L C 3.088 179.992 176.870 0.055 0.000 1.086 125 L CA 1.378 56.261 54.840 0.072 0.000 0.760 125 L CB -0.821 41.282 42.059 0.073 0.000 0.910 125 L HN 0.146 nan 8.230 nan 0.000 0.437 126 S N -1.090 114.637 115.700 0.045 0.000 2.359 126 S HA -0.243 4.227 4.470 0.001 0.000 0.224 126 S C 2.226 176.844 174.600 0.030 0.000 1.035 126 S CA 1.615 59.836 58.200 0.035 0.000 1.018 126 S CB -0.478 62.739 63.200 0.029 0.000 0.876 126 S HN 0.503 nan 8.310 nan 0.000 0.448 127 S N 1.198 116.915 115.700 0.028 0.000 2.383 127 S HA -0.121 4.350 4.470 0.001 0.000 0.229 127 S C 2.046 176.656 174.600 0.016 0.000 1.030 127 S CA 0.832 59.043 58.200 0.017 0.000 1.002 127 S CB -0.213 62.995 63.200 0.012 0.000 0.829 127 S HN 0.297 nan 8.310 nan 0.000 0.467 128 R N 0.721 121.240 120.500 0.032 0.000 2.081 128 R HA 0.040 4.380 4.340 0.001 0.000 0.235 128 R C 2.284 178.604 176.300 0.034 0.000 1.131 128 R CA 1.386 57.508 56.100 0.037 0.000 0.960 128 R CB -1.165 29.174 30.300 0.065 0.000 0.856 128 R HN 0.521 nan 8.270 nan 0.000 0.436 129 I N 1.018 121.611 120.570 0.039 0.000 2.127 129 I HA -0.314 3.857 4.170 0.001 0.000 0.241 129 I C 2.384 178.515 176.117 0.023 0.000 1.075 129 I CA 1.356 62.678 61.300 0.036 0.000 1.334 129 I CB -0.354 37.667 38.000 0.036 0.000 1.040 129 I HN 0.070 nan 8.210 nan 0.000 0.405 130 L N -0.147 121.086 121.223 0.016 0.000 2.046 130 L HA -0.257 4.084 4.340 0.001 0.000 0.208 130 L C 2.655 179.525 176.870 0.000 0.000 1.077 130 L CA 1.530 56.375 54.840 0.007 0.000 0.747 130 L CB -0.687 41.375 42.059 0.004 0.000 0.896 130 L HN 0.325 nan 8.230 nan 0.000 0.432 131 Q N -0.616 119.182 119.800 -0.003 0.000 2.084 131 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 131 Q C 2.191 178.189 176.000 -0.004 0.000 0.978 131 Q CA 2.031 57.826 55.803 -0.013 0.000 0.844 131 Q CB -0.256 28.467 28.738 -0.025 0.000 0.898 131 Q HN 0.494 nan 8.270 nan 0.000 0.426 132 T N 1.068 115.626 114.554 0.007 0.000 2.759 132 T HA -0.169 4.181 4.350 0.001 0.000 0.269 132 T C 1.434 176.139 174.700 0.009 0.000 1.042 132 T CA 1.400 63.507 62.100 0.012 0.000 1.140 132 T CB -0.166 68.719 68.868 0.028 0.000 0.864 132 T HN 0.340 nan 8.240 nan 0.000 0.455 133 E N 0.772 120.977 120.200 0.008 0.000 2.106 133 E HA -0.021 4.330 4.350 0.001 0.000 0.192 133 E C 2.205 178.802 176.600 -0.005 0.000 0.984 133 E CA 0.908 57.310 56.400 0.004 0.000 0.806 133 E CB -0.231 29.472 29.700 0.005 0.000 0.750 133 E HN 0.503 nan 8.360 nan 0.000 0.458 134 M N -0.185 119.411 119.600 -0.007 0.000 2.213 134 M HA -0.132 4.348 4.480 0.001 0.000 0.263 134 M C 2.141 178.437 176.300 -0.006 0.000 1.062 134 M CA 0.964 56.256 55.300 -0.014 0.000 1.105 134 M CB -0.079 32.508 32.600 -0.021 0.000 1.385 134 M HN 0.153 nan 8.290 nan 0.000 0.417 135 M N -0.025 119.577 119.600 0.004 0.000 2.254 135 M HA -0.065 4.416 4.480 0.001 0.000 0.265 135 M C 2.099 178.397 176.300 -0.003 0.000 1.066 135 M CA 1.473 56.781 55.300 0.013 0.000 1.123 135 M CB -0.865 31.744 32.600 0.014 0.000 1.388 135 M HN 0.289 nan 8.290 nan 0.000 0.425 136 I N 0.107 120.672 120.570 -0.008 0.000 2.264 136 I HA -0.309 3.862 4.170 0.001 0.000 0.248 136 I C 2.175 178.273 176.117 -0.032 0.000 1.111 136 I CA 1.297 62.587 61.300 -0.016 0.000 1.382 136 I CB -0.334 37.660 38.000 -0.011 0.000 1.060 136 I HN 0.369 nan 8.210 nan 0.000 0.418 137 E N 0.205 120.383 120.200 -0.036 0.000 2.051 137 E HA -0.191 4.160 4.350 0.001 0.000 0.192 137 E C 2.165 178.731 176.600 -0.056 0.000 0.991 137 E CA 1.876 58.231 56.400 -0.076 0.000 0.799 137 E CB -0.232 29.436 29.700 -0.053 0.000 0.748 137 E HN 0.445 nan 8.360 nan 0.000 0.449 138 T N 1.488 116.064 114.554 0.037 0.000 2.665 138 T HA -0.156 4.195 4.350 0.001 0.000 0.268 138 T C 1.664 176.455 174.700 0.151 0.000 1.035 138 T CA 0.968 63.152 62.100 0.140 0.000 1.151 138 T CB -0.134 68.773 68.868 0.065 0.000 0.862 138 T HN -0.022 nan 8.240 nan 0.000 0.438 139 L N 0.794 122.038 121.223 0.036 0.000 2.291 139 L HA 0.264 4.605 4.340 0.001 0.000 0.214 139 L C 2.606 179.478 176.870 0.004 0.000 1.120 139 L CA 0.708 55.553 54.840 0.009 0.000 0.799 139 L CB -1.276 40.769 42.059 -0.023 0.000 0.925 139 L HN 0.227 nan 8.230 nan 0.000 0.446 140 A N -1.858 120.934 122.820 -0.047 0.000 2.066 140 A HA -0.124 4.196 4.320 0.001 0.000 0.218 140 A C 0.678 178.207 177.584 -0.092 0.000 1.157 140 A CA 0.271 52.253 52.037 -0.092 0.000 0.670 140 A CB -0.969 17.947 19.000 -0.140 0.000 0.804 140 A HN 0.442 nan 8.150 nan 0.000 0.453 141 H N -0.470 118.615 119.070 0.024 0.000 2.928 141 H HA 0.212 4.768 4.556 -0.001 0.000 0.338 141 H C 1.286 176.633 175.328 0.032 0.000 1.047 141 H CA 0.339 56.416 56.048 0.048 0.000 1.435 141 H CB 0.647 30.459 29.762 0.084 0.000 1.428 141 H HN 0.304 nan 8.280 nan 0.000 0.590 142 R N 1.581 122.171 120.500 0.150 0.000 2.127 142 R HA -0.028 4.313 4.340 0.001 0.000 0.217 142 R C 0.039 176.387 176.300 0.079 0.000 1.074 142 R CA 0.481 56.632 56.100 0.085 0.000 0.991 142 R CB 0.146 30.479 30.300 0.056 0.000 0.895 142 R HN 0.600 nan 8.270 nan 0.000 0.450 143 D N 0.480 120.939 120.400 0.098 0.000 2.371 143 D HA -0.010 4.631 4.640 0.001 0.000 0.256 143 D C 1.195 177.528 176.300 0.055 0.000 1.193 143 D CA 0.025 54.062 54.000 0.061 0.000 0.881 143 D CB 0.775 41.606 40.800 0.051 0.000 1.143 143 D HN -0.147 nan 8.370 nan 0.000 0.473 144 M N 3.052 122.670 119.600 0.030 0.000 2.229 144 M HA -0.003 4.478 4.480 0.001 0.000 0.264 144 M C 2.034 178.340 176.300 0.010 0.000 1.063 144 M CA 0.970 56.280 55.300 0.017 0.000 1.114 144 M CB -1.008 31.593 32.600 0.002 0.000 1.387 144 M HN 0.645 nan 8.290 nan 0.000 0.420 145 G N -0.320 108.485 108.800 0.009 0.000 2.446 145 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 145 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 145 G C 1.675 176.586 174.900 0.019 0.000 1.168 145 G CA 1.324 46.428 45.100 0.007 0.000 0.771 145 G HN 0.482 nan 8.290 nan 0.000 0.551 146 S N 0.086 115.795 115.700 0.014 0.000 2.368 146 S HA -0.096 4.375 4.470 0.001 0.000 0.225 146 S C 2.254 176.808 174.600 -0.077 0.000 1.030 146 S CA 1.283 59.493 58.200 0.017 0.000 0.999 146 S CB -0.220 62.951 63.200 -0.047 0.000 0.844 146 S HN 0.408 nan 8.310 nan 0.000 0.459 147 R N 0.978 121.443 120.500 -0.057 0.000 2.096 147 R HA -0.030 4.311 4.340 0.001 0.000 0.240 147 R C 2.292 178.598 176.300 0.011 0.000 1.139 147 R CA 1.234 57.327 56.100 -0.011 0.000 0.952 147 R CB -0.480 29.841 30.300 0.035 0.000 0.854 147 R HN 0.355 nan 8.270 nan 0.000 0.436 148 L N -0.041 121.197 121.223 0.026 0.000 2.017 148 L HA -0.166 4.175 4.340 0.001 0.000 0.208 148 L C 2.066 178.988 176.870 0.086 0.000 1.073 148 L CA 1.510 56.392 54.840 0.069 0.000 0.745 148 L CB -0.284 41.793 42.059 0.030 0.000 0.894 148 L HN 0.173 nan 8.230 nan 0.000 0.432 149 V N -0.755 119.197 119.914 0.063 0.000 2.343 149 V HA -0.286 3.835 4.120 0.001 0.000 0.247 149 V C 2.803 178.905 176.094 0.013 0.000 1.051 149 V CA 1.883 64.233 62.300 0.083 0.000 1.036 149 V CB -0.360 31.574 31.823 0.186 0.000 0.654 149 V HN 0.565 nan 8.190 nan 0.000 0.451 150 S N -0.348 115.270 115.700 -0.137 0.000 2.370 150 S HA -0.253 4.218 4.470 0.001 0.000 0.226 150 S C 1.979 176.503 174.600 -0.126 0.000 1.033 150 S CA 2.012 59.962 58.200 -0.418 0.000 1.011 150 S CB -0.506 62.296 63.200 -0.662 0.000 0.852 150 S HN 0.558 nan 8.310 nan 0.000 0.457 151 F N 2.035 121.892 119.950 -0.154 0.000 2.134 151 F HA 0.062 4.589 4.527 0.000 0.000 0.299 151 F C 1.822 177.575 175.800 -0.077 0.000 1.097 151 F CA 1.363 59.302 58.000 -0.101 0.000 1.264 151 F CB -0.494 38.458 39.000 -0.081 0.000 1.001 151 F HN 0.216 nan 8.300 nan 0.000 0.479 152 L N -0.481 120.660 121.223 -0.138 0.000 2.093 152 L HA -0.215 4.126 4.340 0.001 0.000 0.208 152 L C 2.466 179.227 176.870 -0.183 0.000 1.085 152 L CA 0.940 55.648 54.840 -0.220 0.000 0.755 152 L CB -0.700 41.300 42.059 -0.099 0.000 0.904 152 L HN 0.210 nan 8.230 nan 0.000 0.435 153 L N -0.441 120.707 121.223 -0.125 0.000 2.056 153 L HA -0.222 4.118 4.340 0.001 0.000 0.207 153 L C 2.485 179.282 176.870 -0.122 0.000 1.078 153 L CA 1.269 56.051 54.840 -0.097 0.000 0.749 153 L CB -0.386 41.633 42.059 -0.067 0.000 0.901 153 L HN 0.208 nan 8.230 nan 0.000 0.433 154 I N -0.180 120.298 120.570 -0.153 0.000 2.208 154 I HA -0.331 3.840 4.170 0.001 0.000 0.245 154 I C 2.402 178.419 176.117 -0.167 0.000 1.097 154 I CA 1.449 62.662 61.300 -0.145 0.000 1.363 154 I CB -0.233 37.702 38.000 -0.108 0.000 1.051 154 I HN 0.253 nan 8.210 nan 0.000 0.413 155 L N -0.489 120.591 121.223 -0.240 0.000 2.093 155 L HA -0.214 4.127 4.340 0.001 0.000 0.208 155 L C 2.744 179.587 176.870 -0.044 0.000 1.085 155 L CA 0.916 55.685 54.840 -0.119 0.000 0.755 155 L CB -0.646 41.237 42.059 -0.292 0.000 0.904 155 L HN 0.393 nan 8.230 nan 0.000 0.435 156 C N -0.358 118.889 119.300 -0.089 0.000 2.413 156 C HA -0.179 4.281 4.460 0.001 0.000 0.276 156 C C 3.069 178.023 174.990 -0.059 0.000 1.236 156 C CA 0.849 59.834 59.018 -0.055 0.000 1.735 156 C CB -0.927 26.781 27.740 -0.054 0.000 2.031 156 C HN 0.481 nan 8.230 nan 0.000 0.474 157 R N 0.854 121.302 120.500 -0.087 0.000 2.075 157 R HA -0.102 4.239 4.340 0.001 0.000 0.232 157 R C 1.478 177.676 176.300 -0.171 0.000 1.126 157 R CA 1.891 57.929 56.100 -0.103 0.000 0.963 157 R CB -0.604 29.638 30.300 -0.096 0.000 0.858 157 R HN 0.481 nan 8.270 nan 0.000 0.435 158 D N -0.795 119.449 120.400 -0.261 0.000 2.162 158 D HA -0.059 4.582 4.640 0.001 0.000 0.203 158 D C 0.694 176.513 176.300 -0.801 0.000 0.967 158 D CA 1.082 54.739 54.000 -0.573 0.000 0.840 158 D CB 0.094 40.416 40.800 -0.797 0.000 0.972 158 D HN 0.237 nan 8.370 nan 0.000 0.482 159 F N -0.251 119.647 119.950 -0.087 0.000 2.772 159 F HA 0.349 4.876 4.527 0.001 0.000 0.316 159 F C 1.203 176.969 175.800 -0.056 0.000 1.114 159 F CA -0.644 57.315 58.000 -0.069 0.000 1.191 159 F CB 0.597 39.551 39.000 -0.078 0.000 1.065 159 F HN -0.252 nan 8.300 nan 0.000 0.534 160 G N 1.860 110.689 108.800 0.048 0.000 2.476 160 G HA2 0.557 4.518 3.960 0.001 0.000 0.269 160 G HA3 0.557 4.518 3.960 0.001 0.000 0.269 160 G C -0.501 174.413 174.900 0.023 0.000 1.195 160 G CA -0.367 44.751 45.100 0.030 0.000 0.843 160 G HN 0.270 nan 8.290 nan 0.000 0.545 161 I N -0.832 119.754 120.570 0.026 0.000 2.730 161 I HA 0.595 4.766 4.170 0.001 0.000 0.298 161 I C -2.817 173.314 176.117 0.023 0.000 1.089 161 I CA -3.057 58.257 61.300 0.022 0.000 1.041 161 I CB 2.635 40.650 38.000 0.026 0.000 1.235 161 I HN 0.183 nan 8.210 nan 0.000 0.423 162 P HA 0.238 nan 4.420 nan 0.000 0.269 162 P C -0.790 176.530 177.300 0.034 0.000 1.209 162 P CA 0.067 63.183 63.100 0.026 0.000 0.776 162 P CB 0.845 32.557 31.700 0.020 0.000 0.876 163 S N 1.665 117.393 115.700 0.047 0.000 2.579 163 S HA 0.435 4.905 4.470 0.001 0.000 0.272 163 S C -1.854 172.783 174.600 0.062 0.000 1.141 163 S CA -1.065 57.170 58.200 0.058 0.000 0.843 163 S CB 1.389 64.641 63.200 0.087 0.000 1.122 163 S HN 0.306 nan 8.310 nan 0.000 0.468 164 P HA -0.139 nan 4.420 nan 0.000 0.215 164 P C 0.535 177.866 177.300 0.052 0.000 1.157 164 P CA 1.455 64.577 63.100 0.036 0.000 0.868 164 P CB -0.072 31.639 31.700 0.018 0.000 0.788 165 D N -0.713 119.743 120.400 0.094 0.000 2.097 165 D HA -0.004 4.637 4.640 0.001 0.000 0.197 165 D C 1.693 178.146 176.300 0.254 0.000 0.984 165 D CA 1.787 55.872 54.000 0.142 0.000 0.826 165 D CB -0.248 40.725 40.800 0.288 0.000 0.973 165 D HN 0.336 nan 8.370 nan 0.000 0.460 166 G N 0.037 108.980 108.800 0.240 0.000 2.947 166 G HA2 0.345 4.306 3.960 0.001 0.000 0.115 166 G HA3 0.345 4.306 3.960 0.001 0.000 0.115 166 G C -1.491 173.466 174.900 0.095 0.000 1.214 166 G CA -0.462 44.737 45.100 0.166 0.000 1.324 166 G HN 0.006 nan 8.290 nan 0.000 0.645 167 I N 1.759 122.363 120.570 0.055 0.000 2.404 167 I HA 0.526 4.696 4.170 0.001 0.000 0.293 167 I C -0.242 175.879 176.117 0.006 0.000 0.992 167 I CA -0.732 60.583 61.300 0.025 0.000 1.149 167 I CB 1.047 39.051 38.000 0.006 0.000 1.315 167 I HN 0.222 nan 8.210 nan 0.000 0.446 168 T N 6.864 121.430 114.554 0.020 0.000 2.767 168 T HA 0.547 4.898 4.350 0.001 0.000 0.284 168 T C 0.488 175.197 174.700 0.014 0.000 0.973 168 T CA -0.311 61.799 62.100 0.016 0.000 0.996 168 T CB 0.705 69.597 68.868 0.041 0.000 0.927 168 T HN 0.239 nan 8.240 nan 0.000 0.456 169 I N 3.265 123.833 120.570 -0.002 0.000 2.421 169 I HA 0.057 4.228 4.170 0.001 0.000 0.291 169 I C 0.768 176.894 176.117 0.016 0.000 1.089 169 I CA -0.172 61.133 61.300 0.009 0.000 1.354 169 I CB 0.337 38.315 38.000 -0.036 0.000 1.413 169 I HN 0.533 nan 8.210 nan 0.000 0.513 170 D N 8.609 129.040 120.400 0.051 0.000 2.801 170 D HA 0.317 4.958 4.640 0.001 0.000 0.232 170 D C -0.700 175.593 176.300 -0.012 0.000 1.128 170 D CA 0.334 54.355 54.000 0.035 0.000 1.003 170 D CB -0.209 40.632 40.800 0.069 0.000 1.110 170 D HN 0.330 nan 8.370 nan 0.000 0.477 171 L N 1.082 122.278 121.223 -0.046 0.000 2.505 171 L HA 0.326 4.666 4.340 0.001 0.000 0.259 171 L C -0.121 176.718 176.870 -0.051 0.000 0.952 171 L CA -0.974 53.815 54.840 -0.086 0.000 0.840 171 L CB 2.357 44.326 42.059 -0.149 0.000 1.358 171 L HN -0.213 nan 8.230 nan 0.000 0.409 172 K N 3.693 124.045 120.400 -0.080 0.000 2.310 172 K HA 0.494 4.815 4.320 0.001 0.000 0.290 172 K C -1.045 175.529 176.600 -0.042 0.000 1.077 172 K CA -0.144 56.099 56.287 -0.073 0.000 0.922 172 K CB 0.737 33.169 32.500 -0.113 0.000 1.057 172 K HN 0.375 nan 8.250 nan 0.000 0.479 173 L N 3.209 124.450 121.223 0.030 0.000 2.298 173 L HA 0.207 4.548 4.340 0.001 0.000 0.284 173 L C 0.367 177.307 176.870 0.116 0.000 1.013 173 L CA -0.611 54.298 54.840 0.115 0.000 0.824 173 L CB 1.570 43.700 42.059 0.118 0.000 1.221 173 L HN 0.672 nan 8.230 nan 0.000 0.418 174 S N 0.443 116.210 115.700 0.111 0.000 2.601 174 S HA 0.212 4.683 4.470 0.001 0.000 0.271 174 S C 0.976 175.708 174.600 0.222 0.000 1.305 174 S CA -0.506 57.755 58.200 0.103 0.000 1.022 174 S CB 0.789 64.008 63.200 0.032 0.000 0.940 174 S HN 0.643 nan 8.310 nan 0.000 0.525 175 H N 0.322 119.406 119.070 0.023 0.000 2.423 175 H HA -0.111 4.447 4.556 0.002 0.000 0.297 175 H C 2.145 177.485 175.328 0.019 0.000 1.075 175 H CA 1.427 57.488 56.048 0.021 0.000 1.342 175 H CB 0.069 29.835 29.762 0.008 0.000 1.395 175 H HN 0.709 nan 8.280 nan 0.000 0.530 176 Q N 1.542 121.429 119.800 0.145 0.000 2.084 176 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 176 Q C 2.373 178.416 176.000 0.071 0.000 0.978 176 Q CA 1.585 57.437 55.803 0.081 0.000 0.844 176 Q CB -0.278 28.491 28.738 0.053 0.000 0.898 176 Q HN 0.407 nan 8.270 nan 0.000 0.426 177 A N 0.096 122.981 122.820 0.109 0.000 1.933 177 A HA -0.107 4.213 4.320 0.001 0.000 0.218 177 A C 2.123 179.743 177.584 0.060 0.000 1.175 177 A CA 1.438 53.554 52.037 0.131 0.000 0.628 177 A CB -0.650 18.535 19.000 0.309 0.000 0.814 177 A HN 0.483 nan 8.150 nan 0.000 0.444 178 I N -0.394 120.226 120.570 0.082 0.000 2.252 178 I HA -0.229 3.942 4.170 0.001 0.000 0.245 178 I C 2.983 179.026 176.117 -0.124 0.000 1.102 178 I CA 0.905 62.216 61.300 0.020 0.000 1.385 178 I CB -0.368 37.689 38.000 0.095 0.000 1.064 178 I HN 0.340 nan 8.210 nan 0.000 0.414 179 A N 0.655 123.442 122.820 -0.053 0.000 1.892 179 A HA -0.265 4.056 4.320 0.001 0.000 0.218 179 A C 2.179 179.705 177.584 -0.098 0.000 1.188 179 A CA 1.936 53.932 52.037 -0.068 0.000 0.631 179 A CB -0.707 18.283 19.000 -0.015 0.000 0.822 179 A HN 0.471 nan 8.150 nan 0.000 0.447 180 E N -0.712 119.442 120.200 -0.077 0.000 2.333 180 E HA -0.034 4.317 4.350 0.001 0.000 0.198 180 E C 1.961 178.467 176.600 -0.158 0.000 1.007 180 E CA 0.700 57.052 56.400 -0.080 0.000 0.845 180 E CB -0.171 29.505 29.700 -0.040 0.000 0.766 180 E HN 0.658 nan 8.360 nan 0.000 0.507 181 A N 1.070 123.725 122.820 -0.276 0.000 2.063 181 A HA 0.067 4.388 4.320 0.001 0.000 0.211 181 A C 1.932 179.211 177.584 -0.508 0.000 1.177 181 A CA 0.098 51.869 52.037 -0.443 0.000 0.759 181 A CB -0.099 18.479 19.000 -0.703 0.000 0.857 181 A HN 0.313 nan 8.150 nan 0.000 0.468 182 I N -4.915 115.387 120.570 -0.448 0.000 3.927 182 I HA 0.530 4.701 4.170 0.001 0.000 0.332 182 I C 0.899 176.914 176.117 -0.170 0.000 1.485 182 I CA 0.246 61.344 61.300 -0.337 0.000 1.131 182 I CB 0.092 37.883 38.000 -0.349 0.000 1.092 182 I HN 0.240 nan 8.210 nan 0.000 0.410 183 G N 1.727 110.445 108.800 -0.137 0.000 2.295 183 G HA2 -0.277 3.684 3.960 0.001 0.000 0.287 183 G HA3 -0.277 3.684 3.960 0.001 0.000 0.287 183 G C -0.010 174.853 174.900 -0.061 0.000 1.055 183 G CA 0.619 45.672 45.100 -0.078 0.000 0.922 183 G HN 0.665 nan 8.290 nan 0.000 0.503 184 S N -1.615 114.045 115.700 -0.067 0.000 2.921 184 S HA 0.928 5.398 4.470 0.001 0.000 0.315 184 S C 0.394 174.974 174.600 -0.032 0.000 1.087 184 S CA 0.758 58.930 58.200 -0.046 0.000 0.877 184 S CB 1.590 64.759 63.200 -0.052 0.000 1.340 184 S HN 1.452 nan 8.310 nan 0.000 0.622 185 T N -1.031 113.511 114.554 -0.020 0.000 2.924 185 T HA 0.479 4.830 4.350 0.001 0.000 0.291 185 T C 0.928 175.633 174.700 0.008 0.000 1.045 185 T CA -0.765 61.332 62.100 -0.005 0.000 1.015 185 T CB 1.542 70.410 68.868 -0.001 0.000 1.103 185 T HN 0.628 nan 8.240 nan 0.000 0.496 186 R N 0.521 121.037 120.500 0.027 0.000 2.113 186 R HA -0.120 4.221 4.340 0.001 0.000 0.244 186 R C 1.894 178.231 176.300 0.063 0.000 1.142 186 R CA 2.034 58.170 56.100 0.061 0.000 0.953 186 R CB -0.959 29.377 30.300 0.061 0.000 0.860 186 R HN 0.628 nan 8.270 nan 0.000 0.438 187 V N 0.483 120.421 119.914 0.040 0.000 2.287 187 V HA -0.262 3.859 4.120 0.001 0.000 0.248 187 V C 2.364 178.472 176.094 0.022 0.000 1.053 187 V CA 2.411 64.733 62.300 0.036 0.000 1.027 187 V CB -0.656 31.179 31.823 0.021 0.000 0.646 187 V HN 0.498 nan 8.190 nan 0.000 0.447 188 T N -0.320 114.238 114.554 0.007 0.000 2.746 188 T HA -0.156 4.195 4.350 0.001 0.000 0.267 188 T C 1.948 176.633 174.700 -0.025 0.000 1.039 188 T CA 1.598 63.693 62.100 -0.008 0.000 1.142 188 T CB -0.215 68.646 68.868 -0.012 0.000 0.866 188 T HN 0.261 nan 8.240 nan 0.000 0.444 189 V N 1.623 121.518 119.914 -0.033 0.000 2.332 189 V HA -0.209 3.912 4.120 0.001 0.000 0.248 189 V C 2.759 178.758 176.094 -0.158 0.000 1.055 189 V CA 2.094 64.341 62.300 -0.088 0.000 1.038 189 V CB -1.081 30.692 31.823 -0.083 0.000 0.651 189 V HN 0.555 nan 8.190 nan 0.000 0.450 190 T N -0.449 114.059 114.554 -0.076 0.000 2.708 190 T HA -0.236 4.115 4.350 0.001 0.000 0.266 190 T C 2.020 176.702 174.700 -0.030 0.000 1.037 190 T CA 1.802 63.885 62.100 -0.030 0.000 1.146 190 T CB -0.286 68.707 68.868 0.209 0.000 0.865 190 T HN 0.433 nan 8.240 nan 0.000 0.435 191 R N 0.629 121.122 120.500 -0.011 0.000 2.091 191 R HA -0.042 4.299 4.340 0.001 0.000 0.238 191 R C 2.296 178.579 176.300 -0.028 0.000 1.136 191 R CA 1.313 57.406 56.100 -0.010 0.000 0.959 191 R CB -0.409 29.888 30.300 -0.004 0.000 0.856 191 R HN 0.367 nan 8.270 nan 0.000 0.437 192 L N 0.311 121.507 121.223 -0.046 0.000 2.095 192 L HA -0.110 4.231 4.340 0.001 0.000 0.204 192 L C 2.450 179.284 176.870 -0.060 0.000 1.080 192 L CA 0.803 55.616 54.840 -0.045 0.000 0.759 192 L CB -0.344 41.690 42.059 -0.042 0.000 0.914 192 L HN 0.250 nan 8.230 nan 0.000 0.439 193 L N -0.226 120.934 121.223 -0.105 0.000 2.079 193 L HA -0.175 4.166 4.340 0.001 0.000 0.210 193 L C 2.656 179.485 176.870 -0.068 0.000 1.081 193 L CA 1.429 56.199 54.840 -0.116 0.000 0.752 193 L CB -1.151 40.773 42.059 -0.225 0.000 0.896 193 L HN 0.346 nan 8.230 nan 0.000 0.433 194 G N -0.414 108.358 108.800 -0.047 0.000 2.440 194 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 194 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 194 G C 1.157 176.050 174.900 -0.012 0.000 1.154 194 G CA 0.929 46.019 45.100 -0.016 0.000 0.767 194 G HN 0.309 nan 8.290 nan 0.000 0.552 195 D N 0.450 120.841 120.400 -0.015 0.000 2.117 195 D HA -0.041 4.600 4.640 0.001 0.000 0.198 195 D C 2.657 178.953 176.300 -0.007 0.000 0.982 195 D CA 0.418 54.413 54.000 -0.008 0.000 0.828 195 D CB -0.267 40.527 40.800 -0.010 0.000 0.967 195 D HN 0.289 nan 8.370 nan 0.000 0.464 196 L N 0.547 121.759 121.223 -0.017 0.000 2.083 196 L HA -0.122 4.219 4.340 0.001 0.000 0.209 196 L C 2.639 179.504 176.870 -0.007 0.000 1.083 196 L CA 0.980 55.810 54.840 -0.017 0.000 0.752 196 L CB -0.170 41.867 42.059 -0.038 0.000 0.899 196 L HN -0.039 nan 8.230 nan 0.000 0.433 197 R N 0.145 120.637 120.500 -0.013 0.000 2.066 197 R HA -0.159 4.182 4.340 0.001 0.000 0.232 197 R C 2.110 178.429 176.300 0.032 0.000 1.131 197 R CA 1.423 57.526 56.100 0.006 0.000 0.955 197 R CB -0.420 29.876 30.300 -0.007 0.000 0.851 197 R HN 0.480 nan 8.270 nan 0.000 0.432 198 E N 0.482 120.695 120.200 0.021 0.000 2.118 198 E HA -0.130 4.220 4.350 0.001 0.000 0.195 198 E C 1.679 178.299 176.600 0.033 0.000 0.992 198 E CA 1.475 57.890 56.400 0.025 0.000 0.804 198 E CB -0.011 29.698 29.700 0.015 0.000 0.741 198 E HN 0.175 nan 8.360 nan 0.000 0.458 199 S N 0.243 115.963 115.700 0.034 0.000 2.603 199 S HA 0.000 4.471 4.470 0.001 0.000 0.220 199 S C 0.115 174.758 174.600 0.072 0.000 0.967 199 S CA 0.095 58.318 58.200 0.040 0.000 0.920 199 S CB 0.160 63.377 63.200 0.028 0.000 0.773 199 S HN 0.152 nan 8.310 nan 0.000 0.529 200 K N 0.334 120.797 120.400 0.105 0.000 3.117 200 K HA -0.162 4.159 4.320 0.001 0.000 0.269 200 K C 0.307 177.090 176.600 0.305 0.000 1.098 200 K CA 0.403 56.811 56.287 0.201 0.000 0.785 200 K CB -2.542 30.033 32.500 0.126 0.000 1.242 200 K HN 0.405 nan 8.250 nan 0.000 0.491 201 L N -0.408 120.924 121.223 0.182 0.000 2.354 201 L HA 0.260 4.601 4.340 0.001 0.000 0.212 201 L C 1.499 178.303 176.870 -0.109 0.000 1.091 201 L CA 0.496 55.417 54.840 0.136 0.000 0.828 201 L CB 0.043 42.129 42.059 0.046 0.000 0.973 201 L HN 0.379 nan 8.230 nan 0.000 0.461 202 I N -3.597 116.847 120.570 -0.209 0.000 3.264 202 I HA 0.865 5.036 4.170 0.001 0.000 0.315 202 I C -1.167 174.723 176.117 -0.379 0.000 1.154 202 I CA -0.953 60.035 61.300 -0.520 0.000 0.962 202 I CB 2.276 40.102 38.000 -0.290 0.000 1.265 202 I HN -0.223 nan 8.210 nan 0.000 0.463 203 A N 2.796 125.374 122.820 -0.403 0.000 2.539 203 A HA 0.854 5.175 4.320 0.001 0.000 0.296 203 A C -1.225 176.164 177.584 -0.325 0.000 1.073 203 A CA -0.623 51.286 52.037 -0.213 0.000 0.700 203 A CB 1.653 20.686 19.000 0.055 0.000 1.296 203 A HN 0.676 nan 8.150 nan 0.000 0.405 204 I N 1.368 121.678 120.570 -0.434 0.000 2.465 204 I HA 0.453 4.624 4.170 0.001 0.000 0.291 204 I C -1.154 174.610 176.117 -0.590 0.000 1.014 204 I CA -0.478 60.604 61.300 -0.364 0.000 1.093 204 I CB 2.008 39.919 38.000 -0.148 0.000 1.267 204 I HN 0.766 nan 8.210 nan 0.000 0.431 205 H N 4.798 123.875 119.070 0.011 0.000 2.924 205 H HA 0.328 4.885 4.556 0.002 0.000 0.333 205 H C -0.656 174.674 175.328 0.003 0.000 0.979 205 H CA -0.963 55.093 56.048 0.012 0.000 1.326 205 H CB 1.370 31.143 29.762 0.017 0.000 1.600 205 H HN 0.371 nan 8.280 nan 0.000 0.520 206 K N 2.096 122.546 120.400 0.083 0.000 3.096 206 K HA -0.277 4.044 4.320 0.001 0.000 0.266 206 K C -0.347 176.262 176.600 0.015 0.000 1.043 206 K CA 0.860 57.171 56.287 0.039 0.000 0.758 206 K CB -1.183 31.342 32.500 0.042 0.000 1.260 206 K HN 0.938 nan 8.250 nan 0.000 0.481 207 K N -2.003 118.401 120.400 0.008 0.000 3.281 207 K HA -0.273 4.048 4.320 0.001 0.000 0.295 207 K C -0.665 175.939 176.600 0.007 0.000 1.233 207 K CA 1.583 57.873 56.287 0.005 0.000 0.866 207 K CB -0.978 31.515 32.500 -0.012 0.000 1.265 207 K HN 0.428 nan 8.250 nan 0.000 0.482 208 R N 0.777 121.284 120.500 0.013 0.000 2.360 208 R HA 0.446 4.787 4.340 0.001 0.000 0.318 208 R C -0.160 176.137 176.300 -0.005 0.000 0.950 208 R CA -0.672 55.436 56.100 0.013 0.000 0.837 208 R CB 1.071 31.393 30.300 0.037 0.000 1.165 208 R HN 0.078 nan 8.270 nan 0.000 0.458 209 I N 2.355 122.905 120.570 -0.034 0.000 2.371 209 I HA 0.141 4.312 4.170 0.001 0.000 0.290 209 I C 0.188 176.256 176.117 -0.082 0.000 1.028 209 I CA 0.092 61.345 61.300 -0.080 0.000 1.345 209 I CB 1.550 39.497 38.000 -0.088 0.000 1.407 209 I HN 0.451 nan 8.210 nan 0.000 0.501 210 T N 6.285 120.764 114.554 -0.125 0.000 2.771 210 T HA 0.357 4.708 4.350 0.001 0.000 0.281 210 T C -0.464 174.005 174.700 -0.385 0.000 0.982 210 T CA -0.444 61.566 62.100 -0.150 0.000 0.978 210 T CB 1.699 70.553 68.868 -0.023 0.000 0.930 210 T HN 0.395 nan 8.240 nan 0.000 0.447 211 V N 4.698 124.431 119.914 -0.301 0.000 2.435 211 V HA 0.709 4.830 4.120 0.001 0.000 0.290 211 V C -1.177 174.776 176.094 -0.235 0.000 1.030 211 V CA -0.861 61.218 62.300 -0.367 0.000 0.881 211 V CB 0.212 31.928 31.823 -0.178 0.000 0.983 211 V HN 0.656 nan 8.190 nan 0.000 0.445 212 F N 5.420 125.381 119.950 0.018 0.000 2.399 212 F HA 0.507 5.034 4.527 0.001 0.000 0.342 212 F C 1.271 177.080 175.800 0.015 0.000 1.106 212 F CA -0.944 57.066 58.000 0.017 0.000 1.196 212 F CB 0.113 39.123 39.000 0.017 0.000 1.163 212 F HN 0.740 nan 8.300 nan 0.000 0.547 213 N N 1.202 120.023 118.700 0.201 0.000 2.688 213 N HA -0.161 4.580 4.740 0.001 0.000 0.258 213 N C -2.147 173.411 175.510 0.080 0.000 1.016 213 N CA 0.403 53.521 53.050 0.114 0.000 0.747 213 N CB -1.074 37.475 38.487 0.103 0.000 0.895 213 N HN 0.393 nan 8.380 nan 0.000 0.543 214 P HA -0.089 nan 4.420 nan 0.000 0.218 214 P C 1.650 178.982 177.300 0.054 0.000 1.149 214 P CA 0.537 63.664 63.100 0.046 0.000 0.817 214 P CB 0.291 32.005 31.700 0.024 0.000 0.785 215 V N 0.996 120.939 119.914 0.047 0.000 2.295 215 V HA -0.231 3.889 4.120 0.001 0.000 0.246 215 V C 2.805 178.928 176.094 0.047 0.000 1.049 215 V CA 2.280 64.607 62.300 0.045 0.000 1.024 215 V CB -1.765 30.079 31.823 0.035 0.000 0.648 215 V HN 0.102 nan 8.190 nan 0.000 0.447 216 A N -0.104 122.742 122.820 0.043 0.000 1.883 216 A HA -0.222 4.099 4.320 0.001 0.000 0.217 216 A C 2.165 179.767 177.584 0.031 0.000 1.186 216 A CA 2.204 54.261 52.037 0.033 0.000 0.624 216 A CB -0.680 18.340 19.000 0.033 0.000 0.822 216 A HN 0.439 nan 8.150 nan 0.000 0.444 217 L N 0.888 122.139 121.223 0.047 0.000 2.201 217 L HA -0.072 4.269 4.340 0.001 0.000 0.212 217 L C 2.471 179.392 176.870 0.086 0.000 1.105 217 L CA 2.387 57.255 54.840 0.047 0.000 0.775 217 L CB -0.528 41.569 42.059 0.064 0.000 0.913 217 L HN 0.502 nan 8.230 nan 0.000 0.440 218 S N -2.364 113.418 115.700 0.136 0.000 2.607 218 S HA -0.060 4.411 4.470 0.001 0.000 0.224 218 S C 1.647 176.353 174.600 0.176 0.000 0.969 218 S CA -0.041 58.318 58.200 0.264 0.000 0.927 218 S CB -0.287 63.031 63.200 0.196 0.000 0.772 218 S HN 0.451 nan 8.310 nan 0.000 0.533 219 Q N 2.433 122.258 119.800 0.042 0.000 2.079 219 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 219 Q C 2.375 178.333 176.000 -0.070 0.000 0.974 219 Q CA 1.965 57.770 55.803 0.003 0.000 0.840 219 Q CB -0.800 27.931 28.738 -0.013 0.000 0.898 219 Q HN 1.014 nan 8.270 nan 0.000 0.430 220 Q N -0.607 119.056 119.800 -0.227 0.000 2.458 220 Q HA -0.138 4.203 4.340 0.001 0.000 0.215 220 Q C 0.317 176.041 176.000 -0.459 0.000 0.989 220 Q CA 1.058 56.622 55.803 -0.399 0.000 0.895 220 Q CB -0.400 27.986 28.738 -0.586 0.000 0.934 220 Q HN 0.228 nan 8.270 nan 0.000 0.475 221 F N 1.364 121.335 119.950 0.035 0.000 2.730 221 F HA 0.347 4.876 4.527 0.004 0.000 0.295 221 F C 0.613 176.447 175.800 0.057 0.000 1.143 221 F CA -0.685 57.356 58.000 0.069 0.000 1.367 221 F CB -0.133 38.910 39.000 0.072 0.000 0.970 221 F HN -0.115 nan 8.300 nan 0.000 0.514 222 S N 0.000 115.781 115.700 0.135 0.000 2.498 222 S HA 0.000 4.471 4.470 0.001 0.000 0.327 222 S CA 0.000 58.255 58.200 0.092 0.000 1.107 222 S CB 0.000 63.240 63.200 0.067 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517