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 1j3i_1_B DATA FIRST_RESID 2 DATA SEQUENCE MEQVCDVFDI YAICACCKVE SKNEGKKNEV FNNYTFRGLG NKGVLPWKCN DATA SEQUENCE SLDMKYFCAV TTYVNESKYE KLKYKRCKYL NKETVXXXXD MPNSKKLQNV DATA SEQUENCE VVMGRTSWES IPKKFKPLSN RINVILSRTL KKEDFDEDVY IINKVEDLIV DATA SEQUENCE LLGKLNYYKC FIIGGSVVYQ EFLEKKLIKK IYFTRINSTY ECDVFFPEIN DATA SEQUENCE ENEYQIISVS DVYTSNNTTL DFIIYKKTNN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.303 176.300 0.005 0.000 1.140 2 M CA 0.000 55.309 55.300 0.016 0.000 0.988 2 M CB 0.000 32.613 32.600 0.022 0.000 1.302 3 E N 1.335 121.552 120.200 0.028 0.000 2.292 3 E HA 0.515 4.866 4.350 0.002 0.000 0.272 3 E C -1.759 174.811 176.600 -0.050 0.000 0.881 3 E CA -0.747 55.631 56.400 -0.037 0.000 0.754 3 E CB 2.874 32.551 29.700 -0.039 0.000 1.201 3 E HN 0.460 nan 8.360 nan 0.000 0.425 4 Q N 1.185 120.907 119.800 -0.130 0.000 2.394 4 Q HA 0.281 4.622 4.340 0.002 0.000 0.273 4 Q C 0.920 176.824 176.000 -0.159 0.000 1.089 4 Q CA -0.622 55.126 55.803 -0.092 0.000 0.812 4 Q CB 2.564 31.288 28.738 -0.024 0.000 1.353 4 Q HN 0.402 nan 8.270 nan 0.000 0.438 5 V N 0.265 120.149 119.914 -0.050 0.000 2.230 5 V HA -0.445 3.676 4.120 0.002 0.000 0.256 5 V C 2.309 178.490 176.094 0.145 0.000 1.064 5 V CA 2.698 65.076 62.300 0.129 0.000 1.050 5 V CB -1.654 30.274 31.823 0.175 0.000 0.666 5 V HN 1.146 nan 8.190 nan 0.000 0.457 6 C N 0.377 119.726 119.300 0.081 0.000 2.403 6 C HA -0.225 4.236 4.460 0.002 0.000 0.277 6 C C 2.402 177.348 174.990 -0.073 0.000 1.248 6 C CA 1.405 60.442 59.018 0.032 0.000 1.762 6 C CB -1.516 26.257 27.740 0.055 0.000 2.014 6 C HN 0.692 nan 8.230 nan 0.000 0.486 7 D N 0.433 120.777 120.400 -0.093 0.000 2.183 7 D HA -0.056 4.585 4.640 0.002 0.000 0.203 7 D C 2.150 178.304 176.300 -0.244 0.000 0.969 7 D CA 1.212 55.130 54.000 -0.137 0.000 0.842 7 D CB 0.137 40.872 40.800 -0.107 0.000 0.957 7 D HN 0.416 nan 8.370 nan 0.000 0.484 8 V N -0.332 119.356 119.914 -0.378 0.000 2.331 8 V HA -0.090 4.031 4.120 0.002 0.000 0.242 8 V C 1.389 177.064 176.094 -0.698 0.000 1.034 8 V CA 1.094 62.996 62.300 -0.663 0.000 1.027 8 V CB -0.491 30.625 31.823 -1.180 0.000 0.667 8 V HN 0.165 nan 8.190 nan 0.000 0.457 9 F N 0.087 119.930 119.950 -0.178 0.000 2.773 9 F HA 0.234 4.762 4.527 0.002 0.000 0.304 9 F C 0.597 176.306 175.800 -0.152 0.000 1.129 9 F CA -0.360 57.597 58.000 -0.070 0.000 1.378 9 F CB -1.131 37.883 39.000 0.024 0.000 1.095 9 F HN 0.181 nan 8.300 nan 0.000 0.565 10 D N 1.298 121.571 120.400 -0.212 0.000 2.802 10 D HA -0.219 4.422 4.640 0.002 0.000 0.229 10 D C -0.406 175.481 176.300 -0.688 0.000 1.203 10 D CA 0.498 54.196 54.000 -0.504 0.000 0.712 10 D CB -1.046 39.499 40.800 -0.425 0.000 0.973 10 D HN 0.279 nan 8.370 nan 0.000 0.407 11 I N 1.197 121.475 120.570 -0.486 0.000 2.312 11 I HA 0.238 4.410 4.170 0.002 0.000 0.291 11 I C 0.159 176.043 176.117 -0.389 0.000 1.031 11 I CA -0.514 60.581 61.300 -0.342 0.000 1.293 11 I CB 0.317 38.263 38.000 -0.089 0.000 1.403 11 I HN 0.000 nan 8.210 nan 0.000 0.484 12 Y N 4.434 124.730 120.300 -0.007 0.000 2.587 12 Y HA 0.756 5.307 4.550 0.002 0.000 0.337 12 Y C 0.261 176.327 175.900 0.277 0.000 1.065 12 Y CA -1.245 56.963 58.100 0.181 0.000 1.126 12 Y CB 1.677 40.304 38.460 0.279 0.000 1.279 12 Y HN 0.517 nan 8.280 nan 0.000 0.489 13 A N 2.163 125.321 122.820 0.562 0.000 2.343 13 A HA 0.769 5.090 4.320 0.002 0.000 0.316 13 A C -1.422 176.479 177.584 0.528 0.000 1.104 13 A CA -0.689 51.635 52.037 0.480 0.000 0.768 13 A CB 0.775 19.994 19.000 0.365 0.000 1.213 13 A HN 0.772 nan 8.150 nan 0.000 0.456 14 I N 3.100 123.966 120.570 0.494 0.000 2.466 14 I HA 0.629 4.801 4.170 0.002 0.000 0.289 14 I C -0.385 175.932 176.117 0.333 0.000 1.026 14 I CA -0.412 61.137 61.300 0.415 0.000 1.078 14 I CB 1.148 39.334 38.000 0.311 0.000 1.249 14 I HN 1.030 nan 8.210 nan 0.000 0.429 15 C N 4.580 123.953 119.300 0.123 0.000 3.335 15 C HA 1.021 5.482 4.460 0.002 0.000 0.356 15 C C -0.702 174.200 174.990 -0.147 0.000 1.570 15 C CA -0.401 58.601 59.018 -0.026 0.000 1.271 15 C CB 1.123 28.640 27.740 -0.372 0.000 1.873 15 C HN 0.982 nan 8.230 nan 0.000 0.439 16 A N -0.160 122.570 122.820 -0.149 0.000 2.402 16 A HA 0.777 5.099 4.320 0.002 0.000 0.291 16 A C -1.014 176.549 177.584 -0.035 0.000 1.051 16 A CA -0.250 51.719 52.037 -0.114 0.000 0.716 16 A CB 0.698 19.792 19.000 0.158 0.000 1.223 16 A HN 1.369 nan 8.150 nan 0.000 0.425 17 C N 2.235 121.414 119.300 -0.202 0.000 2.431 17 C HA 0.701 5.163 4.460 0.002 0.000 0.321 17 C C 0.786 175.938 174.990 0.270 0.000 1.202 17 C CA -1.074 58.001 59.018 0.095 0.000 1.398 17 C CB -0.165 27.595 27.740 0.033 0.000 2.047 17 C HN 1.097 nan 8.230 nan 0.000 0.465 18 C N 2.017 121.553 119.300 0.393 0.000 2.464 18 C HA 0.697 5.159 4.460 0.002 0.000 0.398 18 C C 0.015 175.220 174.990 0.359 0.000 1.451 18 C CA -0.897 58.358 59.018 0.395 0.000 1.986 18 C CB 0.060 28.116 27.740 0.527 0.000 2.004 18 C HN 0.860 nan 8.230 nan 0.000 0.530 19 K N 0.361 120.911 120.400 0.251 0.000 2.118 19 K HA 0.618 4.940 4.320 0.002 0.000 0.264 19 K C -1.059 175.632 176.600 0.152 0.000 1.000 19 K CA -0.358 55.962 56.287 0.054 0.000 0.929 19 K CB 1.377 33.825 32.500 -0.086 0.000 1.021 19 K HN 0.525 nan 8.250 nan 0.000 0.463 20 V N 2.873 122.843 119.914 0.093 0.000 2.398 20 V HA 0.079 4.201 4.120 0.002 0.000 0.286 20 V C -0.035 176.100 176.094 0.068 0.000 1.026 20 V CA -0.881 61.501 62.300 0.138 0.000 0.868 20 V CB 1.186 33.103 31.823 0.156 0.000 0.982 20 V HN 0.782 nan 8.190 nan 0.000 0.443 21 E N 3.187 123.436 120.200 0.082 0.000 2.360 21 E HA 0.368 4.719 4.350 0.002 0.000 0.269 21 E C -0.567 176.052 176.600 0.031 0.000 1.022 21 E CA -0.343 56.082 56.400 0.042 0.000 0.887 21 E CB 0.768 30.492 29.700 0.039 0.000 0.990 21 E HN 0.496 nan 8.360 nan 0.000 0.426 22 S N 2.545 118.250 115.700 0.007 0.000 2.489 22 S HA 0.158 4.629 4.470 0.002 0.000 0.291 22 S C 0.512 175.114 174.600 0.002 0.000 1.151 22 S CA -0.956 57.242 58.200 -0.003 0.000 1.082 22 S CB 1.566 64.752 63.200 -0.022 0.000 1.019 22 S HN 0.422 nan 8.310 nan 0.000 0.492 23 K N 1.582 121.985 120.400 0.005 0.000 2.305 23 K HA 0.111 4.432 4.320 0.002 0.000 0.199 23 K C 0.334 176.934 176.600 -0.001 0.000 1.047 23 K CA 0.326 56.617 56.287 0.007 0.000 0.976 23 K CB -0.272 32.235 32.500 0.012 0.000 0.765 23 K HN 0.561 nan 8.250 nan 0.000 0.474 24 N N 2.089 120.785 118.700 -0.006 0.000 2.415 24 N HA -0.054 4.687 4.740 0.002 0.000 0.246 24 N C -0.800 174.700 175.510 -0.018 0.000 1.078 24 N CA 0.030 53.073 53.050 -0.011 0.000 0.942 24 N CB 0.585 39.064 38.487 -0.014 0.000 1.140 24 N HN -0.045 nan 8.380 nan 0.000 0.501 25 E N 3.602 123.793 120.200 -0.015 0.000 1.814 25 E HA 0.154 4.506 4.350 0.002 0.000 0.264 25 E C 0.408 176.993 176.600 -0.024 0.000 1.179 25 E CA -0.582 55.807 56.400 -0.019 0.000 0.972 25 E CB -0.328 29.364 29.700 -0.013 0.000 1.077 25 E HN 0.802 nan 8.360 nan 0.000 0.417 26 G N 3.395 112.174 108.800 -0.035 0.000 3.185 26 G HA2 -0.264 3.697 3.960 0.002 0.000 0.230 26 G HA3 -0.264 3.697 3.960 0.002 0.000 0.230 26 G C 0.384 175.265 174.900 -0.032 0.000 1.240 26 G CA -0.096 44.980 45.100 -0.040 0.000 0.859 26 G HN 0.623 nan 8.290 nan 0.000 0.589 27 K N -0.138 120.244 120.400 -0.030 0.000 2.596 27 K HA 0.216 4.537 4.320 0.002 0.000 0.211 27 K C 0.584 177.169 176.600 -0.025 0.000 1.046 27 K CA 0.122 56.395 56.287 -0.023 0.000 1.202 27 K CB -0.138 32.351 32.500 -0.019 0.000 0.925 27 K HN 0.525 nan 8.250 nan 0.000 0.486 28 K N -0.479 119.901 120.400 -0.032 0.000 2.755 28 K HA 0.094 4.416 4.320 0.002 0.000 0.294 28 K C -1.591 174.983 176.600 -0.043 0.000 1.060 28 K CA -0.748 55.520 56.287 -0.033 0.000 0.845 28 K CB 0.765 33.245 32.500 -0.035 0.000 1.539 28 K HN 0.028 nan 8.250 nan 0.000 0.379 29 N N 2.188 120.866 118.700 -0.037 0.000 2.434 29 N HA -0.051 4.690 4.740 0.002 0.000 0.268 29 N C -0.567 174.885 175.510 -0.096 0.000 1.256 29 N CA 0.208 53.236 53.050 -0.037 0.000 0.914 29 N CB 0.585 39.066 38.487 -0.009 0.000 1.088 29 N HN 0.371 nan 8.380 nan 0.000 0.478 30 E N 2.181 122.293 120.200 -0.147 0.000 2.604 30 E HA -0.096 4.256 4.350 0.002 0.000 0.267 30 E C -0.796 175.472 176.600 -0.554 0.000 0.970 30 E CA 0.018 56.212 56.400 -0.343 0.000 0.956 30 E CB 0.593 30.050 29.700 -0.405 0.000 0.939 30 E HN 0.153 nan 8.360 nan 0.000 0.465 31 V N 5.042 124.610 119.914 -0.577 0.000 2.547 31 V HA 0.416 4.537 4.120 0.002 0.000 0.299 31 V C -0.539 175.130 176.094 -0.709 0.000 1.040 31 V CA -0.423 61.592 62.300 -0.474 0.000 0.913 31 V CB 1.008 32.714 31.823 -0.195 0.000 0.992 31 V HN 0.506 nan 8.190 nan 0.000 0.449 32 F N 2.974 122.924 119.950 -0.001 0.000 2.561 32 F HA 0.739 5.265 4.527 -0.001 0.000 0.321 32 F C 0.195 176.014 175.800 0.033 0.000 1.065 32 F CA -0.660 57.339 58.000 -0.001 0.000 0.934 32 F CB 2.046 41.039 39.000 -0.012 0.000 1.215 32 F HN 0.717 nan 8.300 nan 0.000 0.471 33 N N -1.445 117.406 118.700 0.253 0.000 3.179 33 N HA 0.259 5.000 4.740 0.002 0.000 0.250 33 N C -0.416 175.234 175.510 0.232 0.000 1.507 33 N CA -0.839 52.331 53.050 0.201 0.000 0.883 33 N CB 0.321 38.907 38.487 0.163 0.000 1.435 33 N HN 0.202 nan 8.380 nan 0.000 0.532 34 N N -0.882 117.945 118.700 0.212 0.000 2.137 34 N HA -0.186 4.556 4.740 0.002 0.000 0.190 34 N C 0.760 176.442 175.510 0.286 0.000 1.017 34 N CA 1.219 54.401 53.050 0.220 0.000 0.859 34 N CB -0.559 38.034 38.487 0.177 0.000 1.002 34 N HN 0.556 nan 8.380 nan 0.000 0.428 35 Y N 2.042 122.426 120.300 0.140 0.000 2.651 35 Y HA -0.075 4.475 4.550 0.001 0.000 0.296 35 Y C 1.862 177.847 175.900 0.141 0.000 1.150 35 Y CA 0.791 58.978 58.100 0.145 0.000 1.348 35 Y CB -0.504 38.015 38.460 0.099 0.000 0.983 35 Y HN 0.005 nan 8.280 nan 0.000 0.555 36 T N -0.120 114.467 114.554 0.055 0.000 2.915 36 T HA -0.109 4.243 4.350 0.002 0.000 0.269 36 T C 0.029 174.569 174.700 -0.267 0.000 1.071 36 T CA 0.840 62.859 62.100 -0.134 0.000 1.132 36 T CB -0.397 68.410 68.868 -0.103 0.000 0.878 36 T HN 0.051 nan 8.240 nan 0.000 0.479 37 F N 2.408 122.413 119.950 0.091 0.000 2.303 37 F HA 0.387 4.915 4.527 0.002 0.000 0.368 37 F C 1.241 177.208 175.800 0.279 0.000 1.105 37 F CA -0.972 57.144 58.000 0.193 0.000 1.153 37 F CB 0.521 39.681 39.000 0.266 0.000 1.362 37 F HN 0.019 nan 8.300 nan 0.000 0.511 38 R N 0.375 121.059 120.500 0.307 0.000 2.526 38 R HA 0.289 4.631 4.340 0.002 0.000 0.346 38 R C 0.592 177.144 176.300 0.420 0.000 0.926 38 R CA -0.335 55.970 56.100 0.343 0.000 1.147 38 R CB 0.077 30.446 30.300 0.115 0.000 1.629 38 R HN 0.553 nan 8.270 nan 0.000 0.516 39 G N 1.453 110.487 108.800 0.389 0.000 2.356 39 G HA2 0.303 4.264 3.960 0.002 0.000 0.273 39 G HA3 0.303 4.264 3.960 0.002 0.000 0.273 39 G C 0.309 175.353 174.900 0.239 0.000 1.213 39 G CA -0.390 44.917 45.100 0.345 0.000 0.955 39 G HN 0.112 nan 8.290 nan 0.000 0.454 40 L N 2.299 123.565 121.223 0.073 0.000 2.349 40 L HA 0.391 4.732 4.340 0.002 0.000 0.200 40 L C 1.468 178.241 176.870 -0.162 0.000 1.064 40 L CA 0.739 55.605 54.840 0.043 0.000 0.821 40 L CB 0.230 42.378 42.059 0.148 0.000 1.027 40 L HN 0.651 nan 8.230 nan 0.000 0.476 41 G N -0.960 107.692 108.800 -0.245 0.000 2.684 41 G HA2 0.434 4.395 3.960 0.002 0.000 0.290 41 G HA3 0.434 4.395 3.960 0.002 0.000 0.290 41 G C -2.063 172.671 174.900 -0.276 0.000 1.425 41 G CA -0.354 44.573 45.100 -0.290 0.000 0.822 41 G HN -0.027 nan 8.290 nan 0.000 0.482 42 N N -0.684 117.876 118.700 -0.233 0.000 2.455 42 N HA 0.344 5.085 4.740 0.002 0.000 0.285 42 N C -0.136 175.297 175.510 -0.127 0.000 1.080 42 N CA -0.637 52.316 53.050 -0.162 0.000 0.932 42 N CB 1.368 39.781 38.487 -0.124 0.000 1.610 42 N HN 0.633 nan 8.380 nan 0.000 0.493 43 K N 2.517 122.863 120.400 -0.090 0.000 3.035 43 K HA -0.208 4.113 4.320 0.002 0.000 0.262 43 K C 0.572 177.127 176.600 -0.075 0.000 1.024 43 K CA 0.924 57.172 56.287 -0.066 0.000 0.748 43 K CB -1.625 30.844 32.500 -0.052 0.000 1.247 43 K HN 1.051 nan 8.250 nan 0.000 0.482 44 G N -1.608 107.138 108.800 -0.090 0.000 2.148 44 G HA2 -0.302 3.660 3.960 0.002 0.000 0.254 44 G HA3 -0.302 3.660 3.960 0.002 0.000 0.254 44 G C 0.148 174.980 174.900 -0.115 0.000 0.981 44 G CA 0.257 45.306 45.100 -0.086 0.000 0.670 44 G HN 0.812 nan 8.290 nan 0.000 0.528 45 V N -3.313 116.506 119.914 -0.158 0.000 3.165 45 V HA 0.803 4.924 4.120 0.002 0.000 0.309 45 V C 0.770 176.666 176.094 -0.331 0.000 1.267 45 V CA -1.806 60.368 62.300 -0.209 0.000 1.067 45 V CB 1.527 33.243 31.823 -0.177 0.000 1.082 45 V HN 0.303 nan 8.190 nan 0.000 0.451 46 L N 1.283 122.228 121.223 -0.464 0.000 2.410 46 L HA 0.269 4.611 4.340 0.002 0.000 0.273 46 L C -1.542 174.817 176.870 -0.853 0.000 1.152 46 L CA -1.097 53.226 54.840 -0.862 0.000 0.855 46 L CB 0.780 42.161 42.059 -1.129 0.000 1.129 46 L HN 0.503 nan 8.230 nan 0.000 0.463 47 P HA -0.165 nan 4.420 nan 0.000 0.220 47 P C 0.471 177.521 177.300 -0.416 0.000 1.144 47 P CA 1.362 64.192 63.100 -0.450 0.000 0.800 47 P CB 0.020 31.587 31.700 -0.222 0.000 0.772 48 W N -2.653 118.347 121.300 -0.500 0.000 2.991 48 W HA 0.521 5.182 4.660 0.003 0.000 0.391 48 W C 0.786 177.170 176.519 -0.225 0.000 1.054 48 W CA -0.499 56.474 57.345 -0.620 0.000 1.856 48 W CB -0.561 28.319 29.460 -0.966 0.000 1.132 48 W HN -0.202 nan 8.180 nan 0.000 0.601 49 K N -0.409 119.814 120.400 -0.294 0.000 8.679 49 K HA -0.327 3.994 4.320 0.002 0.000 0.496 49 K C 0.254 176.790 176.600 -0.106 0.000 0.364 49 K CA 2.482 58.684 56.287 -0.142 0.000 1.960 49 K CB -1.883 30.621 32.500 0.006 0.000 0.676 49 K HN 0.509 nan 8.250 nan 0.000 0.974 50 C N -1.785 117.608 119.300 0.154 0.000 3.253 50 C HA 0.687 5.149 4.460 0.002 0.000 0.342 50 C C -1.953 173.250 174.990 0.355 0.000 1.306 50 C CA -0.903 58.267 59.018 0.254 0.000 1.207 50 C CB 1.843 29.642 27.740 0.099 0.000 1.479 50 C HN 0.550 nan 8.230 nan 0.000 0.469 51 N N 0.480 119.320 118.700 0.234 0.000 2.594 51 N HA 0.251 4.993 4.740 0.002 0.000 0.280 51 N C 0.886 176.423 175.510 0.045 0.000 1.156 51 N CA 0.455 53.543 53.050 0.062 0.000 0.831 51 N CB 2.260 40.663 38.487 -0.140 0.000 1.379 51 N HN 1.036 nan 8.380 nan 0.000 0.536 52 S N 2.656 118.376 115.700 0.032 0.000 2.374 52 S HA -0.210 4.261 4.470 0.002 0.000 0.227 52 S C 1.834 176.441 174.600 0.012 0.000 1.037 52 S CA 0.789 59.001 58.200 0.019 0.000 1.024 52 S CB -0.132 63.078 63.200 0.017 0.000 0.861 52 S HN 0.489 nan 8.310 nan 0.000 0.456 53 L N 2.497 123.722 121.223 0.004 0.000 2.056 53 L HA -0.015 4.327 4.340 0.002 0.000 0.207 53 L C 2.189 179.109 176.870 0.082 0.000 1.078 53 L CA 2.264 57.105 54.840 0.003 0.000 0.749 53 L CB -0.957 41.080 42.059 -0.036 0.000 0.901 53 L HN 0.350 nan 8.230 nan 0.000 0.433 54 D N -1.357 119.103 120.400 0.100 0.000 2.117 54 D HA -0.284 4.357 4.640 0.002 0.000 0.197 54 D C 2.168 178.593 176.300 0.209 0.000 0.987 54 D CA 1.453 55.576 54.000 0.206 0.000 0.829 54 D CB -0.026 40.825 40.800 0.084 0.000 0.961 54 D HN 0.255 nan 8.370 nan 0.000 0.460 55 M N 0.688 120.359 119.600 0.118 0.000 2.086 55 M HA -0.112 4.369 4.480 0.002 0.000 0.261 55 M C 1.970 178.326 176.300 0.093 0.000 1.067 55 M CA 1.713 57.068 55.300 0.091 0.000 1.116 55 M CB -0.385 32.215 32.600 0.000 0.000 1.348 55 M HN -0.042 nan 8.290 nan 0.000 0.407 56 K N -1.609 118.813 120.400 0.036 0.000 2.147 56 K HA -0.237 4.084 4.320 0.002 0.000 0.205 56 K C 2.075 178.652 176.600 -0.039 0.000 1.049 56 K CA 1.560 57.836 56.287 -0.018 0.000 0.936 56 K CB -0.434 32.044 32.500 -0.036 0.000 0.722 56 K HN 0.498 nan 8.250 nan 0.000 0.446 57 Y N 0.202 120.413 120.300 -0.148 0.000 2.220 57 Y HA -0.169 4.383 4.550 0.003 0.000 0.291 57 Y C 1.838 177.624 175.900 -0.190 0.000 1.129 57 Y CA 1.502 59.430 58.100 -0.287 0.000 1.161 57 Y CB -0.398 37.751 38.460 -0.518 0.000 0.997 57 Y HN 0.121 nan 8.280 nan 0.000 0.522 58 F N 0.312 120.204 119.950 -0.098 0.000 2.046 58 F HA -0.315 4.213 4.527 0.002 0.000 0.297 58 F C 2.774 178.404 175.800 -0.283 0.000 1.123 58 F CA 1.927 59.820 58.000 -0.178 0.000 1.199 58 F CB -1.374 37.589 39.000 -0.062 0.000 0.972 58 F HN 0.300 nan 8.300 nan 0.000 0.474 59 C N 1.113 120.278 119.300 -0.224 0.000 2.413 59 C HA -0.135 4.326 4.460 0.002 0.000 0.277 59 C C 3.054 177.815 174.990 -0.381 0.000 1.228 59 C CA 1.863 60.688 59.018 -0.321 0.000 1.731 59 C CB -1.870 25.791 27.740 -0.131 0.000 2.042 59 C HN 0.679 nan 8.230 nan 0.000 0.468 60 A N 0.233 122.855 122.820 -0.330 0.000 1.884 60 A HA -0.136 4.186 4.320 0.002 0.000 0.219 60 A C 2.394 179.724 177.584 -0.424 0.000 1.197 60 A CA 2.907 54.746 52.037 -0.329 0.000 0.637 60 A CB -1.108 17.692 19.000 -0.332 0.000 0.827 60 A HN 0.584 nan 8.150 nan 0.000 0.450 61 V N 0.389 119.897 119.914 -0.677 0.000 2.270 61 V HA -0.231 3.890 4.120 0.002 0.000 0.245 61 V C 2.956 178.601 176.094 -0.747 0.000 1.043 61 V CA 2.466 64.312 62.300 -0.757 0.000 1.014 61 V CB -1.584 29.598 31.823 -1.069 0.000 0.645 61 V HN 0.842 nan 8.190 nan 0.000 0.447 62 T N -1.529 112.430 114.554 -0.991 0.000 3.007 62 T HA -0.149 4.202 4.350 0.002 0.000 0.270 62 T C 1.566 176.096 174.700 -0.283 0.000 1.107 62 T CA 1.685 63.241 62.100 -0.908 0.000 1.118 62 T CB -0.525 67.736 68.868 -1.012 0.000 0.889 62 T HN 0.631 nan 8.240 nan 0.000 0.506 63 T N -2.232 112.176 114.554 -0.242 0.000 3.069 63 T HA 0.228 4.579 4.350 0.002 0.000 0.252 63 T C 0.218 174.902 174.700 -0.026 0.000 1.053 63 T CA -0.815 61.228 62.100 -0.096 0.000 0.964 63 T CB -0.626 68.176 68.868 -0.111 0.000 1.005 63 T HN 0.453 nan 8.240 nan 0.000 0.532 64 Y N 1.926 122.155 120.300 -0.119 0.000 2.359 64 Y HA 0.541 5.092 4.550 0.003 0.000 0.330 64 Y C -0.875 174.995 175.900 -0.051 0.000 1.143 64 Y CA -0.927 57.116 58.100 -0.095 0.000 1.318 64 Y CB 0.796 39.189 38.460 -0.111 0.000 1.234 64 Y HN 0.016 nan 8.280 nan 0.000 0.522 65 V N 6.215 125.463 119.914 -1.110 0.000 2.808 65 V HA 0.253 4.374 4.120 0.002 0.000 0.308 65 V C -1.115 174.102 176.094 -1.461 0.000 1.099 65 V CA -1.204 60.328 62.300 -1.280 0.000 0.920 65 V CB 2.072 33.469 31.823 -0.710 0.000 1.014 65 V HN 0.785 nan 8.190 nan 0.000 0.425 66 N N 2.544 120.306 118.700 -1.562 0.000 2.706 66 N HA 0.295 5.037 4.740 0.002 0.000 0.240 66 N C 0.836 176.064 175.510 -0.469 0.000 1.039 66 N CA -0.250 52.371 53.050 -0.715 0.000 0.888 66 N CB 1.372 39.714 38.487 -0.242 0.000 1.128 66 N HN 0.728 nan 8.380 nan 0.000 0.512 67 E N 0.426 120.435 120.200 -0.319 0.000 2.153 67 E HA -0.157 4.195 4.350 0.002 0.000 0.194 67 E C 1.300 177.904 176.600 0.008 0.000 0.988 67 E CA 1.295 57.619 56.400 -0.127 0.000 0.811 67 E CB 0.148 29.781 29.700 -0.112 0.000 0.746 67 E HN 0.684 nan 8.360 nan 0.000 0.466 68 S N 0.723 116.417 115.700 -0.009 0.000 2.537 68 S HA -0.063 4.408 4.470 0.002 0.000 0.240 68 S C 1.382 176.023 174.600 0.068 0.000 0.981 68 S CA 0.752 58.970 58.200 0.030 0.000 0.948 68 S CB 0.020 63.232 63.200 0.020 0.000 0.759 68 S HN 0.112 nan 8.310 nan 0.000 0.531 69 K N -0.511 119.957 120.400 0.114 0.000 2.469 69 K HA 0.191 4.513 4.320 0.002 0.000 0.204 69 K C 0.528 177.265 176.600 0.228 0.000 1.047 69 K CA -0.210 56.173 56.287 0.160 0.000 1.072 69 K CB -0.004 32.614 32.500 0.196 0.000 0.863 69 K HN 0.425 nan 8.250 nan 0.000 0.530 70 Y N 2.907 123.277 120.300 0.118 0.000 2.314 70 Y HA -0.074 4.477 4.550 0.002 0.000 0.293 70 Y C 1.954 177.889 175.900 0.060 0.000 1.129 70 Y CA 1.353 59.524 58.100 0.119 0.000 1.201 70 Y CB 0.295 38.805 38.460 0.084 0.000 0.999 70 Y HN -0.033 nan 8.280 nan 0.000 0.541 71 E N 0.853 120.974 120.200 -0.131 0.000 2.048 71 E HA -0.235 4.117 4.350 0.002 0.000 0.202 71 E C 2.035 178.538 176.600 -0.162 0.000 1.021 71 E CA 1.601 57.882 56.400 -0.198 0.000 0.825 71 E CB -0.269 29.392 29.700 -0.065 0.000 0.756 71 E HN 0.414 nan 8.360 nan 0.000 0.454 72 K N 0.584 120.947 120.400 -0.061 0.000 2.113 72 K HA -0.139 4.182 4.320 0.002 0.000 0.208 72 K C 2.425 178.997 176.600 -0.046 0.000 1.047 72 K CA 0.824 57.117 56.287 0.009 0.000 0.928 72 K CB -0.611 31.902 32.500 0.021 0.000 0.716 72 K HN 0.228 nan 8.250 nan 0.000 0.446 73 L N 0.578 121.706 121.223 -0.160 0.000 2.005 73 L HA -0.170 4.171 4.340 0.002 0.000 0.207 73 L C 2.748 179.444 176.870 -0.291 0.000 1.072 73 L CA 1.404 56.106 54.840 -0.231 0.000 0.744 73 L CB -0.502 41.432 42.059 -0.209 0.000 0.895 73 L HN 0.162 nan 8.230 nan 0.000 0.433 74 K N -0.560 119.563 120.400 -0.462 0.000 2.026 74 K HA -0.262 4.060 4.320 0.002 0.000 0.208 74 K C 2.317 178.839 176.600 -0.130 0.000 1.048 74 K CA 1.473 57.586 56.287 -0.290 0.000 0.929 74 K CB -0.380 31.920 32.500 -0.333 0.000 0.713 74 K HN 0.099 nan 8.250 nan 0.000 0.439 75 Y N 2.134 122.313 120.300 -0.202 0.000 2.030 75 Y HA -0.420 4.132 4.550 0.002 0.000 0.272 75 Y C 2.117 177.956 175.900 -0.101 0.000 1.185 75 Y CA 2.632 60.660 58.100 -0.121 0.000 1.120 75 Y CB -0.846 37.549 38.460 -0.109 0.000 0.955 75 Y HN 0.090 nan 8.280 nan 0.000 0.495 76 K N 0.359 120.560 120.400 -0.331 0.000 2.034 76 K HA -0.234 4.088 4.320 0.002 0.000 0.214 76 K C 2.184 178.591 176.600 -0.321 0.000 1.051 76 K CA 2.313 58.359 56.287 -0.401 0.000 0.931 76 K CB -0.470 31.873 32.500 -0.262 0.000 0.715 76 K HN 0.453 nan 8.250 nan 0.000 0.446 77 R N -0.247 120.097 120.500 -0.259 0.000 2.082 77 R HA -0.078 4.263 4.340 0.002 0.000 0.228 77 R C 2.641 178.913 176.300 -0.047 0.000 1.140 77 R CA 1.723 57.701 56.100 -0.204 0.000 0.920 77 R CB -1.184 29.028 30.300 -0.147 0.000 0.828 77 R HN 0.286 nan 8.270 nan 0.000 0.430 78 C N 1.168 120.456 119.300 -0.021 0.000 2.375 78 C HA -0.218 4.243 4.460 0.002 0.000 0.274 78 C C 2.651 177.635 174.990 -0.010 0.000 1.190 78 C CA 1.338 60.369 59.018 0.021 0.000 1.775 78 C CB -0.801 26.959 27.740 0.033 0.000 2.067 78 C HN 0.532 nan 8.230 nan 0.000 0.463 79 K N -0.050 120.299 120.400 -0.084 0.000 2.020 79 K HA -0.271 4.051 4.320 0.002 0.000 0.212 79 K C 2.033 178.591 176.600 -0.070 0.000 1.050 79 K CA 2.304 58.525 56.287 -0.110 0.000 0.929 79 K CB -0.817 31.516 32.500 -0.279 0.000 0.714 79 K HN 0.581 nan 8.250 nan 0.000 0.443 80 Y N 1.225 121.425 120.300 -0.166 0.000 2.151 80 Y HA -0.171 4.381 4.550 0.003 0.000 0.284 80 Y C 1.465 177.339 175.900 -0.045 0.000 1.166 80 Y CA 1.957 59.984 58.100 -0.122 0.000 1.163 80 Y CB -0.120 38.228 38.460 -0.187 0.000 0.974 80 Y HN 0.092 nan 8.280 nan 0.000 0.511 81 L N 0.660 121.889 121.223 0.010 0.000 2.622 81 L HA -0.142 4.199 4.340 0.002 0.000 0.233 81 L C 0.714 177.547 176.870 -0.062 0.000 1.156 81 L CA 0.945 55.787 54.840 0.004 0.000 0.866 81 L CB -0.593 41.547 42.059 0.135 0.000 0.980 81 L HN 0.367 nan 8.230 nan 0.000 0.448 82 N N -0.310 118.338 118.700 -0.087 0.000 2.900 82 N HA -0.196 4.545 4.740 0.002 0.000 0.240 82 N C 0.196 175.691 175.510 -0.024 0.000 0.953 82 N CA 1.680 54.689 53.050 -0.067 0.000 0.950 82 N CB -1.006 37.431 38.487 -0.084 0.000 1.102 82 N HN 0.612 nan 8.380 nan 0.000 0.593 83 K N 0.247 120.646 120.400 -0.001 0.000 2.245 83 K HA 0.527 4.849 4.320 0.002 0.000 0.234 83 K C 0.743 177.359 176.600 0.028 0.000 1.021 83 K CA -0.832 55.466 56.287 0.017 0.000 0.898 83 K CB 1.467 33.986 32.500 0.030 0.000 1.163 83 K HN -0.330 nan 8.250 nan 0.000 0.459 84 E N -0.007 120.214 120.200 0.035 0.000 2.057 84 E HA 0.023 4.375 4.350 0.002 0.000 0.190 84 E C 0.206 176.839 176.600 0.055 0.000 0.969 84 E CA 0.911 57.337 56.400 0.045 0.000 0.812 84 E CB 0.363 30.087 29.700 0.041 0.000 0.777 84 E HN 0.711 nan 8.360 nan 0.000 0.455 85 T N -0.498 114.091 114.554 0.059 0.000 2.802 85 T HA 0.427 4.779 4.350 0.002 0.000 0.311 85 T C -1.381 173.367 174.700 0.081 0.000 1.405 85 T CA -0.523 61.621 62.100 0.073 0.000 1.016 85 T CB 1.664 70.574 68.868 0.070 0.000 1.352 85 T HN -0.100 nan 8.240 nan 0.000 0.498 92 M N 2.359 121.974 119.600 0.025 0.000 2.628 92 M HA 0.370 4.851 4.480 0.002 0.000 0.327 92 M C -2.571 173.749 176.300 0.034 0.000 1.223 92 M CA -1.359 53.956 55.300 0.025 0.000 1.221 92 M CB 0.852 33.465 32.600 0.022 0.000 1.202 92 M HN -0.390 nan 8.290 nan 0.000 0.473 93 P HA 0.206 nan 4.420 nan 0.000 0.271 93 P C -1.131 176.196 177.300 0.045 0.000 1.380 93 P CA 0.400 63.530 63.100 0.050 0.000 0.992 93 P CB -0.234 31.502 31.700 0.061 0.000 1.230 94 N N 2.372 121.101 118.700 0.050 0.000 2.708 94 N HA -0.216 4.525 4.740 0.002 0.000 0.255 94 N C 0.145 175.673 175.510 0.030 0.000 1.046 94 N CA 0.589 53.669 53.050 0.049 0.000 0.715 94 N CB -1.436 37.089 38.487 0.063 0.000 0.895 94 N HN 0.399 nan 8.380 nan 0.000 0.545 95 S N -0.594 115.120 115.700 0.023 0.000 3.171 95 S HA -0.256 4.216 4.470 0.002 0.000 0.279 95 S C 0.721 175.323 174.600 0.004 0.000 1.294 95 S CA 1.665 59.872 58.200 0.012 0.000 1.077 95 S CB -0.560 62.647 63.200 0.012 0.000 1.298 95 S HN 0.647 nan 8.310 nan 0.000 0.666 96 K N -0.597 119.805 120.400 0.003 0.000 3.209 96 K HA -0.222 4.100 4.320 0.002 0.000 0.289 96 K C -0.443 176.146 176.600 -0.018 0.000 1.191 96 K CA 2.225 58.510 56.287 -0.004 0.000 0.851 96 K CB -1.803 30.696 32.500 -0.001 0.000 1.242 96 K HN 1.090 nan 8.250 nan 0.000 0.480 97 K N -0.993 119.389 120.400 -0.030 0.000 2.579 97 K HA 0.305 4.626 4.320 0.002 0.000 0.257 97 K C -0.653 175.901 176.600 -0.077 0.000 0.950 97 K CA -1.099 55.156 56.287 -0.055 0.000 0.862 97 K CB 0.885 33.357 32.500 -0.048 0.000 1.317 97 K HN -0.092 nan 8.250 nan 0.000 0.436 98 L N 2.027 123.172 121.223 -0.130 0.000 2.483 98 L HA 0.253 4.594 4.340 0.002 0.000 0.275 98 L C -0.501 176.296 176.870 -0.122 0.000 1.220 98 L CA 1.245 55.976 54.840 -0.182 0.000 0.833 98 L CB 0.389 42.263 42.059 -0.310 0.000 1.102 98 L HN 0.895 nan 8.230 nan 0.000 0.490 99 Q N 1.947 121.711 119.800 -0.060 0.000 2.707 99 Q HA 0.465 4.806 4.340 0.002 0.000 0.307 99 Q C -1.393 174.686 176.000 0.132 0.000 0.934 99 Q CA -1.060 54.753 55.803 0.017 0.000 0.753 99 Q CB 1.568 30.328 28.738 0.037 0.000 1.478 99 Q HN 0.636 nan 8.270 nan 0.000 0.458 100 N N -0.309 118.500 118.700 0.182 0.000 2.459 100 N HA 0.544 5.286 4.740 0.002 0.000 0.288 100 N C -1.214 174.441 175.510 0.242 0.000 1.186 100 N CA -0.388 52.833 53.050 0.284 0.000 0.917 100 N CB 1.803 40.520 38.487 0.382 0.000 1.219 100 N HN 0.156 nan 8.380 nan 0.000 0.525 101 V N 1.055 121.111 119.914 0.237 0.000 2.483 101 V HA 0.352 4.474 4.120 0.002 0.000 0.295 101 V C -0.093 176.102 176.094 0.168 0.000 1.035 101 V CA -0.771 61.599 62.300 0.117 0.000 0.896 101 V CB 1.609 33.379 31.823 -0.088 0.000 0.986 101 V HN 0.480 nan 8.190 nan 0.000 0.447 102 V N 3.497 123.508 119.914 0.160 0.000 2.304 102 V HA 0.558 4.679 4.120 0.002 0.000 0.278 102 V C -0.355 175.824 176.094 0.142 0.000 1.018 102 V CA -0.698 61.719 62.300 0.196 0.000 0.814 102 V CB 1.080 33.026 31.823 0.205 0.000 1.021 102 V HN 0.445 nan 8.190 nan 0.000 0.440 103 V N 7.704 127.674 119.914 0.093 0.000 2.432 103 V HA 0.563 4.685 4.120 0.002 0.000 0.271 103 V C 0.356 176.490 176.094 0.066 0.000 1.046 103 V CA 0.008 62.337 62.300 0.048 0.000 0.945 103 V CB 0.927 32.734 31.823 -0.026 0.000 0.992 103 V HN 1.051 nan 8.190 nan 0.000 0.471 104 M N 3.938 123.588 119.600 0.082 0.000 2.667 104 M HA 0.902 5.384 4.480 0.002 0.000 0.286 104 M C 0.057 176.390 176.300 0.056 0.000 1.270 104 M CA -0.605 54.739 55.300 0.074 0.000 0.826 104 M CB 2.171 34.855 32.600 0.140 0.000 1.743 104 M HN 0.514 nan 8.290 nan 0.000 0.460 105 G N 0.355 109.173 108.800 0.030 0.000 2.547 105 G HA2 0.404 4.366 3.960 0.002 0.000 0.291 105 G HA3 0.404 4.366 3.960 0.002 0.000 0.291 105 G C 0.135 175.076 174.900 0.068 0.000 1.211 105 G CA -0.672 44.443 45.100 0.024 0.000 0.950 105 G HN 1.005 nan 8.290 nan 0.000 0.504 106 R N -0.982 119.547 120.500 0.049 0.000 2.088 106 R HA -0.124 4.218 4.340 0.002 0.000 0.232 106 R C 2.708 179.095 176.300 0.146 0.000 1.136 106 R CA 2.395 58.549 56.100 0.090 0.000 0.926 106 R CB -0.845 29.486 30.300 0.051 0.000 0.837 106 R HN 0.572 nan 8.270 nan 0.000 0.429 107 T N 0.156 114.757 114.554 0.079 0.000 2.699 107 T HA -0.149 4.203 4.350 0.002 0.000 0.268 107 T C 2.043 176.776 174.700 0.055 0.000 1.036 107 T CA 1.706 63.841 62.100 0.057 0.000 1.147 107 T CB -0.353 68.522 68.868 0.011 0.000 0.862 107 T HN 0.250 nan 8.240 nan 0.000 0.446 108 S N 0.220 115.948 115.700 0.048 0.000 2.359 108 S HA -0.118 4.354 4.470 0.002 0.000 0.224 108 S C 1.561 176.205 174.600 0.074 0.000 1.035 108 S CA 1.062 59.277 58.200 0.024 0.000 1.018 108 S CB -0.528 62.678 63.200 0.011 0.000 0.876 108 S HN 0.692 nan 8.310 nan 0.000 0.448 109 W N 2.504 123.789 121.300 -0.025 0.000 2.363 109 W HA -0.146 4.516 4.660 0.002 0.000 0.296 109 W C 1.577 178.104 176.519 0.013 0.000 1.212 109 W CA 1.466 58.807 57.345 -0.006 0.000 1.260 109 W CB -0.322 29.129 29.460 -0.015 0.000 1.131 109 W HN 0.427 nan 8.180 nan 0.000 0.530 110 E N 0.353 120.634 120.200 0.135 0.000 2.072 110 E HA -0.211 4.141 4.350 0.002 0.000 0.191 110 E C 2.404 178.966 176.600 -0.064 0.000 0.985 110 E CA 2.207 58.634 56.400 0.044 0.000 0.801 110 E CB -0.422 29.339 29.700 0.101 0.000 0.750 110 E HN 0.208 nan 8.360 nan 0.000 0.452 111 S N 0.950 116.612 115.700 -0.064 0.000 2.419 111 S HA -0.122 4.350 4.470 0.002 0.000 0.235 111 S C 1.068 175.602 174.600 -0.110 0.000 1.019 111 S CA 0.405 58.551 58.200 -0.089 0.000 0.982 111 S CB -0.597 62.543 63.200 -0.101 0.000 0.789 111 S HN 0.099 nan 8.310 nan 0.000 0.490 112 I N 3.199 123.674 120.570 -0.159 0.000 2.533 112 I HA 0.242 4.413 4.170 0.002 0.000 0.284 112 I C -2.375 173.665 176.117 -0.128 0.000 1.109 112 I CA -2.254 58.957 61.300 -0.149 0.000 1.412 112 I CB 0.204 38.057 38.000 -0.245 0.000 1.396 112 I HN 0.002 nan 8.210 nan 0.000 0.543 113 P HA 0.047 nan 4.420 nan 0.000 0.267 113 P C 0.072 177.293 177.300 -0.133 0.000 1.200 113 P CA -0.122 62.947 63.100 -0.052 0.000 0.772 113 P CB 0.561 32.260 31.700 -0.003 0.000 0.855 114 K N 1.813 122.119 120.400 -0.156 0.000 2.211 114 K HA -0.182 4.140 4.320 0.002 0.000 0.204 114 K C 1.520 178.010 176.600 -0.182 0.000 1.047 114 K CA 1.440 57.639 56.287 -0.145 0.000 0.935 114 K CB -0.165 32.275 32.500 -0.101 0.000 0.728 114 K HN 0.411 nan 8.250 nan 0.000 0.452 115 K N 0.202 120.408 120.400 -0.322 0.000 2.057 115 K HA -0.098 4.224 4.320 0.002 0.000 0.207 115 K C 1.247 177.635 176.600 -0.354 0.000 1.049 115 K CA 1.263 57.273 56.287 -0.461 0.000 0.931 115 K CB -0.100 31.876 32.500 -0.873 0.000 0.714 115 K HN 0.127 nan 8.250 nan 0.000 0.440 116 F N 1.227 121.130 119.950 -0.077 0.000 2.692 116 F HA 0.236 4.765 4.527 0.003 0.000 0.303 116 F C 0.312 176.036 175.800 -0.127 0.000 1.114 116 F CA -0.177 57.776 58.000 -0.078 0.000 1.361 116 F CB -0.027 38.933 39.000 -0.065 0.000 1.063 116 F HN -0.252 nan 8.300 nan 0.000 0.550 117 K N 2.638 123.007 120.400 -0.051 0.000 2.274 117 K HA 0.365 4.687 4.320 0.002 0.000 0.262 117 K C -2.536 174.057 176.600 -0.012 0.000 0.961 117 K CA -1.960 54.202 56.287 -0.208 0.000 0.833 117 K CB 1.207 33.415 32.500 -0.486 0.000 1.102 117 K HN -0.137 nan 8.250 nan 0.000 0.436 118 P HA 0.176 nan 4.420 nan 0.000 0.286 118 P C -0.696 176.674 177.300 0.117 0.000 1.261 118 P CA -0.616 62.588 63.100 0.174 0.000 0.821 118 P CB 0.801 32.729 31.700 0.379 0.000 1.013 119 L N 1.747 123.039 121.223 0.114 0.000 2.771 119 L HA -0.063 4.278 4.340 0.002 0.000 0.278 119 L C 1.194 178.114 176.870 0.085 0.000 1.175 119 L CA 0.190 55.092 54.840 0.103 0.000 0.973 119 L CB -1.017 41.114 42.059 0.120 0.000 1.286 119 L HN 0.455 nan 8.230 nan 0.000 0.481 120 S N 2.420 118.164 115.700 0.073 0.000 2.593 120 S HA -0.037 4.435 4.470 0.002 0.000 0.300 120 S C 0.793 175.410 174.600 0.029 0.000 1.267 120 S CA 0.145 58.376 58.200 0.052 0.000 1.065 120 S CB -0.055 63.176 63.200 0.053 0.000 0.807 120 S HN 0.891 nan 8.310 nan 0.000 0.499 121 N N 0.297 119.013 118.700 0.026 0.000 2.800 121 N HA -0.192 4.549 4.740 0.002 0.000 0.250 121 N C -0.531 174.993 175.510 0.024 0.000 1.078 121 N CA 1.034 54.092 53.050 0.012 0.000 0.804 121 N CB -0.816 37.665 38.487 -0.010 0.000 1.135 121 N HN 0.720 nan 8.380 nan 0.000 0.565 122 R N 0.274 120.803 120.500 0.048 0.000 2.686 122 R HA 0.513 4.855 4.340 0.002 0.000 0.283 122 R C -0.518 175.842 176.300 0.101 0.000 0.978 122 R CA -0.758 55.387 56.100 0.076 0.000 0.897 122 R CB 1.606 31.949 30.300 0.071 0.000 1.192 122 R HN 0.067 nan 8.270 nan 0.000 0.457 123 I N 3.195 123.838 120.570 0.122 0.000 2.293 123 I HA 0.039 4.210 4.170 0.002 0.000 0.299 123 I C 0.103 176.317 176.117 0.161 0.000 1.153 123 I CA 0.021 61.410 61.300 0.148 0.000 1.302 123 I CB -0.168 37.931 38.000 0.166 0.000 1.460 123 I HN 0.370 nan 8.210 nan 0.000 0.552 124 N N 5.546 124.340 118.700 0.157 0.000 2.492 124 N HA 0.297 5.039 4.740 0.002 0.000 0.260 124 N C -0.746 174.846 175.510 0.136 0.000 1.215 124 N CA 0.030 53.183 53.050 0.171 0.000 0.923 124 N CB 2.006 40.638 38.487 0.242 0.000 1.092 124 N HN 0.200 nan 8.380 nan 0.000 0.448 125 V N 3.326 123.290 119.914 0.083 0.000 2.711 125 V HA 0.413 4.534 4.120 0.002 0.000 0.304 125 V C -0.163 175.898 176.094 -0.056 0.000 1.097 125 V CA -0.657 61.652 62.300 0.014 0.000 0.906 125 V CB 1.772 33.600 31.823 0.009 0.000 1.015 125 V HN 0.489 nan 8.190 nan 0.000 0.427 126 I N 4.369 124.828 120.570 -0.186 0.000 2.707 126 I HA 0.547 4.719 4.170 0.002 0.000 0.309 126 I C -1.034 175.006 176.117 -0.128 0.000 1.001 126 I CA -0.991 60.184 61.300 -0.207 0.000 1.129 126 I CB 2.044 39.743 38.000 -0.500 0.000 1.308 126 I HN 0.331 nan 8.210 nan 0.000 0.466 127 L N 3.519 124.698 121.223 -0.073 0.000 2.384 127 L HA 0.373 4.715 4.340 0.002 0.000 0.261 127 L C -0.342 176.502 176.870 -0.043 0.000 1.024 127 L CA 0.287 55.104 54.840 -0.040 0.000 0.899 127 L CB 1.035 43.101 42.059 0.012 0.000 1.243 127 L HN 0.511 nan 8.230 nan 0.000 0.449 128 S N 2.283 117.950 115.700 -0.055 0.000 2.672 128 S HA 0.471 4.943 4.470 0.002 0.000 0.291 128 S C 0.763 175.349 174.600 -0.023 0.000 1.145 128 S CA -0.634 57.547 58.200 -0.033 0.000 1.013 128 S CB 1.019 64.200 63.200 -0.032 0.000 1.017 128 S HN 0.627 nan 8.310 nan 0.000 0.487 129 R N 1.908 122.399 120.500 -0.016 0.000 2.313 129 R HA 0.070 4.411 4.340 0.002 0.000 0.199 129 R C 1.372 177.669 176.300 -0.004 0.000 0.958 129 R CA 1.124 57.216 56.100 -0.014 0.000 1.047 129 R CB 0.005 30.295 30.300 -0.016 0.000 0.955 129 R HN 0.792 nan 8.270 nan 0.000 0.481 130 T N -3.581 110.975 114.554 0.003 0.000 2.958 130 T HA 0.251 4.602 4.350 0.002 0.000 0.256 130 T C 0.654 175.369 174.700 0.024 0.000 0.983 130 T CA -0.289 61.818 62.100 0.011 0.000 0.924 130 T CB 0.356 69.233 68.868 0.014 0.000 1.136 130 T HN -0.079 nan 8.240 nan 0.000 0.506 131 L N 1.894 123.139 121.223 0.037 0.000 2.371 131 L HA 0.538 4.879 4.340 0.002 0.000 0.272 131 L C -0.236 176.683 176.870 0.081 0.000 1.124 131 L CA -0.859 54.031 54.840 0.083 0.000 0.816 131 L CB 0.921 43.074 42.059 0.157 0.000 1.129 131 L HN -0.031 nan 8.230 nan 0.000 0.448 132 K N 2.484 122.930 120.400 0.076 0.000 2.253 132 K HA 0.188 4.509 4.320 0.002 0.000 0.277 132 K C 0.740 177.405 176.600 0.110 0.000 1.053 132 K CA -0.257 56.061 56.287 0.052 0.000 0.892 132 K CB 1.154 33.653 32.500 -0.001 0.000 1.102 132 K HN 0.300 nan 8.250 nan 0.000 0.469 133 K N 1.685 122.158 120.400 0.121 0.000 2.113 133 K HA -0.249 4.072 4.320 0.002 0.000 0.208 133 K C 0.947 177.617 176.600 0.117 0.000 1.047 133 K CA 1.571 57.957 56.287 0.166 0.000 0.928 133 K CB 0.092 32.648 32.500 0.092 0.000 0.716 133 K HN 0.449 nan 8.250 nan 0.000 0.446 134 E N 1.238 121.460 120.200 0.037 0.000 2.136 134 E HA -0.211 4.141 4.350 0.002 0.000 0.208 134 E C 1.357 177.920 176.600 -0.063 0.000 1.035 134 E CA 1.458 57.852 56.400 -0.010 0.000 0.838 134 E CB -0.204 29.481 29.700 -0.024 0.000 0.748 134 E HN 0.229 nan 8.360 nan 0.000 0.459 135 D N -1.125 119.176 120.400 -0.165 0.000 2.325 135 D HA 0.037 4.679 4.640 0.002 0.000 0.234 135 D C -0.754 175.253 176.300 -0.488 0.000 1.122 135 D CA 0.068 53.880 54.000 -0.314 0.000 0.850 135 D CB 0.102 40.664 40.800 -0.396 0.000 0.921 135 D HN -0.010 nan 8.370 nan 0.000 0.513 136 F N 0.965 120.885 119.950 -0.050 0.000 2.522 136 F HA 0.199 4.728 4.527 0.003 0.000 0.324 136 F C 0.927 176.689 175.800 -0.062 0.000 1.077 136 F CA -1.216 56.745 58.000 -0.066 0.000 0.944 136 F CB 1.109 40.033 39.000 -0.126 0.000 1.175 136 F HN -0.234 nan 8.300 nan 0.000 0.468 137 D N 1.534 122.040 120.400 0.175 0.000 2.278 137 D HA -0.022 4.619 4.640 0.002 0.000 0.240 137 D C 0.961 177.250 176.300 -0.018 0.000 1.347 137 D CA 0.142 54.178 54.000 0.059 0.000 0.945 137 D CB 0.480 41.315 40.800 0.059 0.000 1.175 137 D HN 0.517 nan 8.370 nan 0.000 0.519 138 E N 0.351 120.517 120.200 -0.057 0.000 2.017 138 E HA -0.188 4.163 4.350 0.002 0.000 0.193 138 E C 1.485 177.906 176.600 -0.298 0.000 0.997 138 E CA 1.789 58.117 56.400 -0.121 0.000 0.804 138 E CB -0.377 29.276 29.700 -0.078 0.000 0.757 138 E HN 0.555 nan 8.360 nan 0.000 0.448 139 D N 0.898 121.148 120.400 -0.250 0.000 2.123 139 D HA -0.121 4.520 4.640 0.002 0.000 0.196 139 D C 0.425 176.455 176.300 -0.450 0.000 0.992 139 D CA 0.585 54.381 54.000 -0.339 0.000 0.833 139 D CB -0.517 40.209 40.800 -0.124 0.000 0.954 139 D HN 0.015 nan 8.370 nan 0.000 0.455 140 V N 1.588 121.356 119.914 -0.245 0.000 2.403 140 V HA 0.028 4.150 4.120 0.002 0.000 0.265 140 V C -0.309 175.593 176.094 -0.320 0.000 1.034 140 V CA -0.214 61.949 62.300 -0.230 0.000 1.036 140 V CB -1.117 30.618 31.823 -0.147 0.000 1.032 140 V HN 0.048 nan 8.190 nan 0.000 0.478 141 Y N 4.814 125.007 120.300 -0.178 0.000 2.282 141 Y HA 0.591 5.142 4.550 0.002 0.000 0.335 141 Y C 0.512 176.236 175.900 -0.294 0.000 1.335 141 Y CA -0.700 57.298 58.100 -0.171 0.000 1.529 141 Y CB 0.674 39.061 38.460 -0.121 0.000 1.429 141 Y HN 0.296 nan 8.280 nan 0.000 0.563 142 I N 1.208 121.775 120.570 -0.005 0.000 2.918 142 I HA 0.378 4.550 4.170 0.002 0.000 0.301 142 I C -0.898 175.183 176.117 -0.059 0.000 1.312 142 I CA -0.885 60.339 61.300 -0.126 0.000 1.007 142 I CB 1.991 39.927 38.000 -0.108 0.000 1.281 142 I HN 0.486 nan 8.210 nan 0.000 0.440 143 I N 3.182 123.706 120.570 -0.077 0.000 2.934 143 I HA 0.356 4.527 4.170 0.002 0.000 0.306 143 I C 0.867 176.954 176.117 -0.050 0.000 1.110 143 I CA -0.581 60.683 61.300 -0.060 0.000 1.019 143 I CB 2.647 40.609 38.000 -0.063 0.000 1.227 143 I HN 0.550 nan 8.210 nan 0.000 0.434 144 N N 2.380 121.053 118.700 -0.045 0.000 2.278 144 N HA 0.118 4.860 4.740 0.002 0.000 0.181 144 N C 0.030 175.512 175.510 -0.047 0.000 1.023 144 N CA 1.175 54.201 53.050 -0.039 0.000 0.862 144 N CB 0.629 39.095 38.487 -0.035 0.000 1.003 144 N HN 0.552 nan 8.380 nan 0.000 0.431 145 K N -1.368 118.997 120.400 -0.058 0.000 2.367 145 K HA 0.288 4.609 4.320 0.002 0.000 0.272 145 K C 1.023 177.565 176.600 -0.097 0.000 1.046 145 K CA -0.742 55.500 56.287 -0.075 0.000 0.895 145 K CB 1.594 34.050 32.500 -0.074 0.000 1.512 145 K HN -0.342 nan 8.250 nan 0.000 0.433 146 V N 1.149 120.974 119.914 -0.149 0.000 2.261 146 V HA -0.227 3.895 4.120 0.002 0.000 0.246 146 V C 1.522 177.523 176.094 -0.156 0.000 1.047 146 V CA 1.966 64.131 62.300 -0.225 0.000 1.015 146 V CB -0.619 30.971 31.823 -0.388 0.000 0.642 146 V HN 0.701 nan 8.190 nan 0.000 0.446 147 E N 0.357 120.478 120.200 -0.131 0.000 2.273 147 E HA -0.223 4.128 4.350 0.002 0.000 0.198 147 E C 1.756 178.299 176.600 -0.096 0.000 1.002 147 E CA 1.411 57.751 56.400 -0.101 0.000 0.828 147 E CB -0.284 29.370 29.700 -0.077 0.000 0.747 147 E HN 0.611 nan 8.360 nan 0.000 0.491 148 D N -0.387 119.956 120.400 -0.094 0.000 2.289 148 D HA -0.046 4.596 4.640 0.002 0.000 0.207 148 D C 1.795 178.021 176.300 -0.124 0.000 0.966 148 D CA 0.182 54.124 54.000 -0.096 0.000 0.868 148 D CB 0.043 40.794 40.800 -0.081 0.000 0.943 148 D HN 0.129 nan 8.370 nan 0.000 0.514 149 L N 1.358 122.513 121.223 -0.113 0.000 1.994 149 L HA -0.165 4.176 4.340 0.002 0.000 0.208 149 L C 1.984 178.717 176.870 -0.230 0.000 1.071 149 L CA 1.388 56.148 54.840 -0.133 0.000 0.745 149 L CB -0.485 41.564 42.059 -0.017 0.000 0.892 149 L HN -0.099 nan 8.230 nan 0.000 0.431 150 I N -0.808 119.605 120.570 -0.262 0.000 2.300 150 I HA -0.277 3.894 4.170 0.002 0.000 0.252 150 I C 2.552 178.435 176.117 -0.391 0.000 1.119 150 I CA 1.308 62.321 61.300 -0.478 0.000 1.384 150 I CB -1.690 36.062 38.000 -0.414 0.000 1.062 150 I HN 0.172 nan 8.210 nan 0.000 0.426 151 V N 0.671 120.450 119.914 -0.226 0.000 2.323 151 V HA -0.201 3.921 4.120 0.002 0.000 0.244 151 V C 2.474 178.473 176.094 -0.160 0.000 1.041 151 V CA 1.192 63.404 62.300 -0.146 0.000 1.025 151 V CB -0.609 31.152 31.823 -0.103 0.000 0.656 151 V HN 0.316 nan 8.190 nan 0.000 0.451 152 L N -0.336 120.756 121.223 -0.218 0.000 2.265 152 L HA -0.070 4.272 4.340 0.002 0.000 0.215 152 L C 1.998 178.689 176.870 -0.299 0.000 1.117 152 L CA 1.739 56.406 54.840 -0.287 0.000 0.782 152 L CB -0.525 41.303 42.059 -0.384 0.000 0.914 152 L HN 0.222 nan 8.230 nan 0.000 0.441 153 L N -1.336 119.708 121.223 -0.298 0.000 2.240 153 L HA 0.037 4.378 4.340 0.002 0.000 0.211 153 L C 2.407 179.312 176.870 0.059 0.000 1.106 153 L CA 0.800 55.468 54.840 -0.287 0.000 0.793 153 L CB -1.076 40.778 42.059 -0.343 0.000 0.927 153 L HN 0.402 nan 8.230 nan 0.000 0.446 154 G N 0.233 109.066 108.800 0.055 0.000 2.421 154 G HA2 -0.174 3.788 3.960 0.002 0.000 0.217 154 G HA3 -0.174 3.788 3.960 0.002 0.000 0.217 154 G C 1.481 176.462 174.900 0.135 0.000 1.143 154 G CA 0.176 45.389 45.100 0.189 0.000 0.784 154 G HN 0.302 nan 8.290 nan 0.000 0.541 155 K N -0.309 120.121 120.400 0.050 0.000 2.437 155 K HA 0.372 4.693 4.320 0.002 0.000 0.198 155 K C -0.062 176.574 176.600 0.060 0.000 1.024 155 K CA -0.151 56.165 56.287 0.047 0.000 1.148 155 K CB 0.258 32.760 32.500 0.003 0.000 0.860 155 K HN 0.229 nan 8.250 nan 0.000 0.515 156 L N 0.376 121.653 121.223 0.091 0.000 2.301 156 L HA 0.349 4.690 4.340 0.002 0.000 0.264 156 L C -0.420 176.624 176.870 0.291 0.000 1.016 156 L CA -1.129 53.788 54.840 0.128 0.000 0.821 156 L CB 1.601 43.655 42.059 -0.007 0.000 1.346 156 L HN -0.018 nan 8.230 nan 0.000 0.429 157 N N 1.447 120.298 118.700 0.252 0.000 2.621 157 N HA 0.352 5.093 4.740 0.002 0.000 0.237 157 N C -1.620 173.993 175.510 0.172 0.000 0.997 157 N CA -0.228 52.954 53.050 0.220 0.000 0.918 157 N CB 1.224 39.760 38.487 0.083 0.000 1.122 157 N HN 0.385 nan 8.380 nan 0.000 0.510 158 Y N 0.063 120.353 120.300 -0.017 0.000 2.581 158 Y HA 0.398 4.949 4.550 0.002 0.000 0.345 158 Y C 0.235 176.166 175.900 0.052 0.000 1.036 158 Y CA -1.261 56.830 58.100 -0.016 0.000 1.042 158 Y CB 0.354 38.841 38.460 0.046 0.000 1.289 158 Y HN 0.198 nan 8.280 nan 0.000 0.471 159 Y N 1.828 122.036 120.300 -0.154 0.000 2.134 159 Y HA 0.392 4.944 4.550 0.002 0.000 0.283 159 Y C -0.090 175.688 175.900 -0.204 0.000 1.108 159 Y CA 0.980 58.986 58.100 -0.157 0.000 1.096 159 Y CB 0.251 38.658 38.460 -0.089 0.000 1.005 159 Y HN 0.637 nan 8.280 nan 0.000 0.487 160 K N -1.181 119.155 120.400 -0.107 0.000 2.482 160 K HA 0.406 4.728 4.320 0.002 0.000 0.257 160 K C -1.813 174.758 176.600 -0.048 0.000 0.969 160 K CA -0.962 55.182 56.287 -0.238 0.000 0.842 160 K CB 2.399 34.687 32.500 -0.354 0.000 1.359 160 K HN 0.099 nan 8.250 nan 0.000 0.441 161 C N 2.502 121.725 119.300 -0.128 0.000 2.281 161 C HA 0.618 5.080 4.460 0.002 0.000 0.325 161 C C -1.191 173.626 174.990 -0.287 0.000 1.282 161 C CA -0.648 58.320 59.018 -0.084 0.000 1.640 161 C CB -1.134 26.620 27.740 0.024 0.000 2.288 161 C HN 0.612 nan 8.230 nan 0.000 0.507 162 F N 7.077 127.086 119.950 0.099 0.000 2.411 162 F HA 0.517 5.045 4.527 0.002 0.000 0.352 162 F C 0.428 176.262 175.800 0.057 0.000 1.123 162 F CA -0.973 57.090 58.000 0.105 0.000 1.044 162 F CB 0.871 39.920 39.000 0.082 0.000 1.135 162 F HN 0.315 nan 8.300 nan 0.000 0.461 163 I N 5.867 126.565 120.570 0.212 0.000 2.322 163 I HA 0.144 4.316 4.170 0.002 0.000 0.292 163 I C 0.944 177.246 176.117 0.308 0.000 1.060 163 I CA -0.063 61.273 61.300 0.058 0.000 1.309 163 I CB 0.664 38.561 38.000 -0.173 0.000 1.415 163 I HN 0.645 nan 8.210 nan 0.000 0.492 164 I N 3.216 123.934 120.570 0.247 0.000 3.856 164 I HA 0.605 4.776 4.170 0.002 0.000 0.333 164 I C 0.609 176.782 176.117 0.093 0.000 1.525 164 I CA -0.308 61.188 61.300 0.327 0.000 1.173 164 I CB -0.047 38.206 38.000 0.422 0.000 1.175 164 I HN 0.652 nan 8.210 nan 0.000 0.424 165 G N 0.516 109.096 108.800 -0.368 0.000 2.592 165 G HA2 0.051 4.012 3.960 0.002 0.000 0.684 165 G HA3 0.051 4.012 3.960 0.002 0.000 0.684 165 G C -0.155 174.510 174.900 -0.391 0.000 1.291 165 G CA -0.571 44.031 45.100 -0.829 0.000 0.891 165 G HN 0.653 nan 8.290 nan 0.000 0.544 166 G N -1.055 107.562 108.800 -0.305 0.000 2.630 166 G HA2 0.646 4.607 3.960 0.002 0.000 0.223 166 G HA3 0.646 4.607 3.960 0.002 0.000 0.223 166 G C 1.868 176.553 174.900 -0.359 0.000 1.434 166 G CA 1.328 46.230 45.100 -0.329 0.000 1.057 166 G HN 2.206 nan 8.290 nan 0.000 0.570 167 S N -1.117 114.564 115.700 -0.033 0.000 2.380 167 S HA -0.198 4.274 4.470 0.002 0.000 0.229 167 S C 2.260 176.892 174.600 0.054 0.000 1.043 167 S CA 2.048 60.316 58.200 0.113 0.000 1.038 167 S CB -0.671 62.594 63.200 0.108 0.000 0.872 167 S HN 0.272 nan 8.310 nan 0.000 0.456 168 V N 1.676 121.591 119.914 0.002 0.000 2.307 168 V HA -0.107 4.014 4.120 0.002 0.000 0.245 168 V C 2.714 178.821 176.094 0.021 0.000 1.045 168 V CA 1.523 63.830 62.300 0.013 0.000 1.024 168 V CB -0.954 30.869 31.823 0.001 0.000 0.651 168 V HN 0.473 nan 8.190 nan 0.000 0.449 169 V N -0.717 119.191 119.914 -0.011 0.000 2.255 169 V HA -0.305 3.817 4.120 0.002 0.000 0.247 169 V C 2.294 178.527 176.094 0.231 0.000 1.051 169 V CA 2.270 64.621 62.300 0.085 0.000 1.018 169 V CB -0.919 30.896 31.823 -0.012 0.000 0.641 169 V HN 0.466 nan 8.190 nan 0.000 0.445 170 Y N 0.431 120.812 120.300 0.135 0.000 2.070 170 Y HA -0.300 4.252 4.550 0.003 0.000 0.280 170 Y C 2.695 178.583 175.900 -0.020 0.000 1.148 170 Y CA 1.716 59.839 58.100 0.038 0.000 1.125 170 Y CB -1.319 37.020 38.460 -0.201 0.000 0.975 170 Y HN 0.248 nan 8.280 nan 0.000 0.492 171 Q N 0.956 120.816 119.800 0.100 0.000 2.028 171 Q HA -0.305 4.036 4.340 0.002 0.000 0.213 171 Q C 2.074 178.108 176.000 0.056 0.000 1.017 171 Q CA 2.816 58.637 55.803 0.030 0.000 0.875 171 Q CB -0.524 28.233 28.738 0.033 0.000 0.962 171 Q HN 0.715 nan 8.270 nan 0.000 0.413 172 E N -1.557 118.673 120.200 0.050 0.000 2.072 172 E HA -0.171 4.181 4.350 0.002 0.000 0.191 172 E C 1.973 178.578 176.600 0.009 0.000 0.985 172 E CA 1.070 57.464 56.400 -0.011 0.000 0.801 172 E CB -0.711 28.927 29.700 -0.103 0.000 0.750 172 E HN 0.403 nan 8.360 nan 0.000 0.452 173 F N 1.349 121.331 119.950 0.054 0.000 2.250 173 F HA -0.084 4.444 4.527 0.002 0.000 0.301 173 F C 2.149 178.011 175.800 0.103 0.000 1.077 173 F CA 1.128 59.175 58.000 0.079 0.000 1.348 173 F CB -0.106 38.963 39.000 0.114 0.000 1.040 173 F HN -0.013 nan 8.300 nan 0.000 0.509 174 L N -0.303 121.083 121.223 0.272 0.000 2.068 174 L HA -0.165 4.176 4.340 0.002 0.000 0.204 174 L C 2.484 179.464 176.870 0.184 0.000 1.076 174 L CA 1.474 56.451 54.840 0.227 0.000 0.753 174 L CB -0.674 41.467 42.059 0.136 0.000 0.910 174 L HN 0.176 nan 8.230 nan 0.000 0.439 175 E N 0.226 120.494 120.200 0.114 0.000 2.150 175 E HA -0.228 4.124 4.350 0.002 0.000 0.193 175 E C 1.522 178.161 176.600 0.065 0.000 0.985 175 E CA 0.896 57.342 56.400 0.078 0.000 0.814 175 E CB -0.255 29.470 29.700 0.042 0.000 0.752 175 E HN 0.420 nan 8.360 nan 0.000 0.466 176 K N 0.813 121.248 120.400 0.058 0.000 2.551 176 K HA 0.013 4.335 4.320 0.002 0.000 0.192 176 K C -0.188 176.461 176.600 0.082 0.000 1.027 176 K CA 0.052 56.359 56.287 0.034 0.000 1.059 176 K CB 0.152 32.630 32.500 -0.036 0.000 0.831 176 K HN -0.062 nan 8.250 nan 0.000 0.508 177 K N 0.468 120.942 120.400 0.123 0.000 3.078 177 K HA -0.197 4.125 4.320 0.002 0.000 0.261 177 K C 0.311 177.005 176.600 0.156 0.000 0.947 177 K CA 0.694 57.065 56.287 0.139 0.000 0.702 177 K CB -2.119 30.427 32.500 0.077 0.000 1.318 177 K HN 0.336 nan 8.250 nan 0.000 0.473 178 L N -0.470 120.885 121.223 0.220 0.000 2.640 178 L HA 0.172 4.514 4.340 0.002 0.000 0.230 178 L C 0.692 177.697 176.870 0.224 0.000 1.123 178 L CA -0.236 54.744 54.840 0.233 0.000 0.900 178 L CB 0.161 42.434 42.059 0.355 0.000 1.146 178 L HN 0.080 nan 8.230 nan 0.000 0.484 179 I N 0.759 121.495 120.570 0.277 0.000 2.331 179 I HA 0.081 4.252 4.170 0.002 0.000 0.292 179 I C 1.004 177.323 176.117 0.338 0.000 0.998 179 I CA 0.354 61.827 61.300 0.288 0.000 1.267 179 I CB 1.518 39.713 38.000 0.326 0.000 1.386 179 I HN 0.115 nan 8.210 nan 0.000 0.476 180 K N 5.094 125.651 120.400 0.261 0.000 2.168 180 K HA 0.151 4.473 4.320 0.002 0.000 0.201 180 K C 0.297 177.181 176.600 0.473 0.000 1.049 180 K CA 0.827 57.289 56.287 0.293 0.000 0.974 180 K CB 0.675 33.250 32.500 0.125 0.000 0.792 180 K HN 0.491 nan 8.250 nan 0.000 0.463 181 K N 0.321 121.082 120.400 0.601 0.000 2.512 181 K HA 0.456 4.777 4.320 0.002 0.000 0.263 181 K C -1.249 175.555 176.600 0.341 0.000 0.966 181 K CA -0.692 55.850 56.287 0.425 0.000 0.851 181 K CB 2.429 35.078 32.500 0.248 0.000 1.395 181 K HN -0.045 nan 8.250 nan 0.000 0.440 182 I N 2.285 122.934 120.570 0.132 0.000 2.468 182 I HA 0.245 4.417 4.170 0.002 0.000 0.284 182 I C -1.262 174.923 176.117 0.113 0.000 1.038 182 I CA -0.756 60.650 61.300 0.177 0.000 1.083 182 I CB 1.044 39.075 38.000 0.052 0.000 1.223 182 I HN 0.464 nan 8.210 nan 0.000 0.443 183 Y N 5.975 126.441 120.300 0.277 0.000 2.595 183 Y HA 0.281 4.833 4.550 0.003 0.000 0.347 183 Y C -0.230 175.845 175.900 0.292 0.000 1.025 183 Y CA -0.373 57.903 58.100 0.292 0.000 1.295 183 Y CB 0.213 38.834 38.460 0.268 0.000 1.147 183 Y HN 0.399 nan 8.280 nan 0.000 0.515 184 F N 2.618 122.669 119.950 0.168 0.000 2.391 184 F HA 0.375 4.904 4.527 0.004 0.000 0.359 184 F C 0.264 176.065 175.800 0.002 0.000 1.122 184 F CA -0.736 57.292 58.000 0.048 0.000 1.120 184 F CB 0.750 39.790 39.000 0.066 0.000 1.142 184 F HN 0.182 nan 8.300 nan 0.000 0.483 185 T N 6.889 121.461 114.554 0.029 0.000 2.771 185 T HA 0.353 4.704 4.350 0.002 0.000 0.291 185 T C 0.045 174.634 174.700 -0.185 0.000 0.954 185 T CA -0.533 61.507 62.100 -0.100 0.000 1.045 185 T CB 0.322 69.131 68.868 -0.097 0.000 0.917 185 T HN 0.434 nan 8.240 nan 0.000 0.484 186 R N 3.292 123.603 120.500 -0.316 0.000 2.204 186 R HA 0.332 4.673 4.340 0.002 0.000 0.341 186 R C -0.310 175.727 176.300 -0.439 0.000 1.035 186 R CA -0.699 55.104 56.100 -0.494 0.000 0.887 186 R CB 0.551 30.220 30.300 -1.052 0.000 1.114 186 R HN 0.466 nan 8.270 nan 0.000 0.473 187 I N 3.217 123.659 120.570 -0.214 0.000 2.322 187 I HA 0.001 4.172 4.170 0.002 0.000 0.292 187 I C 0.539 176.752 176.117 0.161 0.000 1.060 187 I CA -0.389 60.787 61.300 -0.206 0.000 1.309 187 I CB 0.529 38.231 38.000 -0.496 0.000 1.415 187 I HN 0.442 nan 8.210 nan 0.000 0.492 188 N N 5.649 124.421 118.700 0.120 0.000 3.245 188 N HA 0.106 4.848 4.740 0.002 0.000 0.296 188 N C -0.832 174.748 175.510 0.117 0.000 1.254 188 N CA -0.004 53.191 53.050 0.242 0.000 1.190 188 N CB 0.104 38.674 38.487 0.139 0.000 1.460 188 N HN 0.652 nan 8.380 nan 0.000 0.538 189 S N -1.362 114.426 115.700 0.148 0.000 2.552 189 S HA 0.408 4.879 4.470 0.002 0.000 0.272 189 S C -0.725 173.870 174.600 -0.009 0.000 1.150 189 S CA -1.019 57.196 58.200 0.026 0.000 0.849 189 S CB 1.059 64.270 63.200 0.017 0.000 1.113 189 S HN 0.056 nan 8.310 nan 0.000 0.458 190 T N 2.383 116.791 114.554 -0.243 0.000 2.837 190 T HA 0.693 5.044 4.350 0.002 0.000 0.285 190 T C -1.347 173.080 174.700 -0.455 0.000 0.984 190 T CA -0.027 61.968 62.100 -0.177 0.000 1.049 190 T CB 0.080 68.892 68.868 -0.092 0.000 0.947 190 T HN 0.541 nan 8.240 nan 0.000 0.472 191 Y N -0.023 120.353 120.300 0.127 0.000 2.644 191 Y HA 0.435 4.987 4.550 0.003 0.000 0.338 191 Y C 0.218 176.182 175.900 0.107 0.000 1.119 191 Y CA -1.467 56.709 58.100 0.127 0.000 1.060 191 Y CB 1.229 39.798 38.460 0.183 0.000 1.294 191 Y HN 0.556 nan 8.280 nan 0.000 0.472 192 E N 1.112 121.462 120.200 0.249 0.000 2.289 192 E HA 0.529 4.881 4.350 0.002 0.000 0.278 192 E C -1.444 175.230 176.600 0.122 0.000 1.032 192 E CA -0.086 56.408 56.400 0.156 0.000 0.854 192 E CB 0.515 30.277 29.700 0.104 0.000 1.046 192 E HN 0.641 nan 8.360 nan 0.000 0.409 193 C N 3.254 122.623 119.300 0.116 0.000 2.994 193 C HA 0.313 4.775 4.460 0.002 0.000 0.304 193 C C 0.144 175.072 174.990 -0.103 0.000 1.273 193 C CA -0.537 58.457 59.018 -0.039 0.000 1.537 193 C CB 1.465 29.177 27.740 -0.047 0.000 2.001 193 C HN 0.975 nan 8.230 nan 0.000 0.471 194 D N -0.464 119.729 120.400 -0.345 0.000 2.473 194 D HA 0.187 4.829 4.640 0.002 0.000 0.242 194 D C 0.048 176.030 176.300 -0.529 0.000 1.106 194 D CA 0.289 54.149 54.000 -0.233 0.000 0.854 194 D CB 0.048 40.792 40.800 -0.093 0.000 1.192 194 D HN 0.440 nan 8.370 nan 0.000 0.503 195 V N -1.400 117.978 119.914 -0.892 0.000 2.769 195 V HA 0.852 4.973 4.120 0.002 0.000 0.312 195 V C -1.303 174.148 176.094 -1.071 0.000 1.061 195 V CA -1.061 60.815 62.300 -0.708 0.000 0.931 195 V CB 1.504 33.179 31.823 -0.245 0.000 1.010 195 V HN -0.020 nan 8.190 nan 0.000 0.433 196 F N 1.799 121.833 119.950 0.141 0.000 2.626 196 F HA 0.657 5.187 4.527 0.004 0.000 0.311 196 F C -0.518 175.440 175.800 0.264 0.000 1.088 196 F CA -1.172 56.947 58.000 0.198 0.000 0.949 196 F CB 1.528 40.632 39.000 0.174 0.000 1.322 196 F HN 0.653 nan 8.300 nan 0.000 0.461 197 F N 3.132 123.290 119.950 0.347 0.000 2.459 197 F HA 0.511 5.040 4.527 0.002 0.000 0.346 197 F C -2.193 173.804 175.800 0.329 0.000 1.128 197 F CA -1.830 56.332 58.000 0.270 0.000 1.268 197 F CB 0.586 39.676 39.000 0.150 0.000 1.161 197 F HN 0.199 nan 8.300 nan 0.000 0.583 198 P HA 0.049 nan 4.420 nan 0.000 0.272 198 P C -1.519 176.003 177.300 0.370 0.000 1.230 198 P CA -0.367 62.820 63.100 0.145 0.000 0.788 198 P CB 0.451 32.099 31.700 -0.086 0.000 0.949 199 E N 2.111 122.441 120.200 0.215 0.000 2.292 199 E HA 0.071 4.423 4.350 0.002 0.000 0.265 199 E C -0.386 176.273 176.600 0.100 0.000 1.093 199 E CA -0.133 56.303 56.400 0.062 0.000 0.922 199 E CB -0.396 29.051 29.700 -0.421 0.000 1.001 199 E HN 0.285 nan 8.360 nan 0.000 0.444 200 I N 5.039 125.704 120.570 0.157 0.000 2.581 200 I HA -0.068 4.104 4.170 0.002 0.000 0.285 200 I C 0.793 176.970 176.117 0.101 0.000 1.129 200 I CA -0.112 61.239 61.300 0.086 0.000 1.397 200 I CB 0.131 38.045 38.000 -0.143 0.000 1.399 200 I HN 0.581 nan 8.210 nan 0.000 0.537 201 N N 6.760 125.549 118.700 0.149 0.000 2.438 201 N HA -0.080 4.661 4.740 0.002 0.000 0.267 201 N C 1.188 176.790 175.510 0.154 0.000 1.222 201 N CA 0.165 53.289 53.050 0.123 0.000 0.930 201 N CB 0.744 39.303 38.487 0.120 0.000 1.083 201 N HN 0.646 nan 8.380 nan 0.000 0.476 202 E N 2.924 123.194 120.200 0.117 0.000 2.338 202 E HA -0.152 4.200 4.350 0.002 0.000 0.197 202 E C 0.283 176.943 176.600 0.101 0.000 1.007 202 E CA 0.945 57.424 56.400 0.132 0.000 0.849 202 E CB 0.031 29.792 29.700 0.103 0.000 0.774 202 E HN 0.481 nan 8.360 nan 0.000 0.506 203 N N 0.455 119.195 118.700 0.067 0.000 2.416 203 N HA -0.051 4.691 4.740 0.002 0.000 0.177 203 N C 1.276 176.788 175.510 0.003 0.000 1.036 203 N CA 0.681 53.751 53.050 0.033 0.000 0.901 203 N CB 0.201 38.700 38.487 0.020 0.000 0.976 203 N HN 0.270 nan 8.380 nan 0.000 0.444 204 E N -0.243 119.958 120.200 0.002 0.000 2.166 204 E HA 0.075 4.426 4.350 0.002 0.000 0.192 204 E C -0.042 176.362 176.600 -0.328 0.000 0.967 204 E CA 0.629 56.939 56.400 -0.150 0.000 0.840 204 E CB 0.228 29.856 29.700 -0.120 0.000 0.795 204 E HN 0.291 nan 8.360 nan 0.000 0.470 205 Y N 0.292 120.645 120.300 0.090 0.000 2.570 205 Y HA 0.328 4.879 4.550 0.002 0.000 0.345 205 Y C 0.073 176.083 175.900 0.183 0.000 1.014 205 Y CA -0.975 57.208 58.100 0.138 0.000 1.063 205 Y CB 1.708 40.246 38.460 0.129 0.000 1.272 205 Y HN -0.199 nan 8.280 nan 0.000 0.477 206 Q N 0.841 120.872 119.800 0.384 0.000 2.391 206 Q HA 0.602 4.943 4.340 0.002 0.000 0.279 206 Q C -1.901 174.173 176.000 0.123 0.000 1.028 206 Q CA -0.885 55.055 55.803 0.229 0.000 0.836 206 Q CB 2.199 31.004 28.738 0.112 0.000 1.414 206 Q HN 0.683 nan 8.270 nan 0.000 0.397 207 I N 3.464 123.981 120.570 -0.087 0.000 2.496 207 I HA 0.097 4.268 4.170 0.002 0.000 0.285 207 I C 0.954 176.988 176.117 -0.139 0.000 1.080 207 I CA -0.093 61.029 61.300 -0.295 0.000 1.404 207 I CB 0.705 38.444 38.000 -0.435 0.000 1.403 207 I HN 0.759 nan 8.210 nan 0.000 0.539 208 I N 0.467 120.963 120.570 -0.123 0.000 4.288 208 I HA 0.364 4.536 4.170 0.002 0.000 0.331 208 I C 0.181 176.257 176.117 -0.070 0.000 1.322 208 I CA 0.099 61.359 61.300 -0.066 0.000 1.149 208 I CB 0.532 38.516 38.000 -0.028 0.000 1.112 208 I HN 0.356 nan 8.210 nan 0.000 0.403 209 S N 1.364 117.004 115.700 -0.100 0.000 2.533 209 S HA 0.643 5.114 4.470 0.002 0.000 0.271 209 S C -0.661 173.889 174.600 -0.084 0.000 1.143 209 S CA -0.610 57.549 58.200 -0.068 0.000 0.891 209 S CB 2.727 65.910 63.200 -0.028 0.000 1.105 209 S HN 0.235 nan 8.310 nan 0.000 0.468 210 V N 0.427 120.305 119.914 -0.060 0.000 2.735 210 V HA 0.984 5.105 4.120 0.002 0.000 0.310 210 V C 0.084 176.170 176.094 -0.012 0.000 1.061 210 V CA -0.718 61.544 62.300 -0.064 0.000 0.913 210 V CB 1.435 33.200 31.823 -0.097 0.000 1.005 210 V HN 0.937 nan 8.190 nan 0.000 0.428 211 S N 1.830 117.546 115.700 0.028 0.000 2.745 211 S HA 0.527 4.998 4.470 0.002 0.000 0.292 211 S C -0.078 174.528 174.600 0.010 0.000 1.127 211 S CA -0.355 57.897 58.200 0.088 0.000 1.007 211 S CB 1.479 64.846 63.200 0.278 0.000 1.165 211 S HN 0.999 nan 8.310 nan 0.000 0.544 212 D N -0.429 119.965 120.400 -0.010 0.000 2.363 212 D HA 0.289 4.931 4.640 0.002 0.000 0.240 212 D C -0.611 175.480 176.300 -0.348 0.000 1.236 212 D CA -0.188 53.671 54.000 -0.236 0.000 0.927 212 D CB 0.765 41.325 40.800 -0.399 0.000 1.150 212 D HN 0.339 nan 8.370 nan 0.000 0.458 213 V N 2.004 121.657 119.914 -0.435 0.000 2.532 213 V HA 0.381 4.503 4.120 0.002 0.000 0.295 213 V C -0.673 175.148 176.094 -0.455 0.000 1.041 213 V CA -0.347 61.761 62.300 -0.321 0.000 0.926 213 V CB 0.944 32.646 31.823 -0.202 0.000 0.992 213 V HN 0.453 nan 8.190 nan 0.000 0.457 214 Y N 0.772 121.008 120.300 -0.106 0.000 2.638 214 Y HA 0.636 5.188 4.550 0.003 0.000 0.339 214 Y C 0.246 176.096 175.900 -0.083 0.000 1.084 214 Y CA -0.998 57.063 58.100 -0.066 0.000 1.068 214 Y CB 2.145 40.593 38.460 -0.021 0.000 1.294 214 Y HN 0.407 nan 8.280 nan 0.000 0.480 215 T N 1.211 115.847 114.554 0.137 0.000 2.812 215 T HA 0.583 4.934 4.350 0.002 0.000 0.282 215 T C -1.222 173.507 174.700 0.048 0.000 0.990 215 T CA -0.626 61.504 62.100 0.051 0.000 0.960 215 T CB 1.041 69.926 68.868 0.028 0.000 0.948 215 T HN 0.526 nan 8.240 nan 0.000 0.438 216 S N 3.292 118.997 115.700 0.009 0.000 2.572 216 S HA 0.417 4.888 4.470 0.002 0.000 0.274 216 S C -0.652 173.945 174.600 -0.005 0.000 1.150 216 S CA -0.769 57.431 58.200 -0.000 0.000 0.944 216 S CB 0.343 63.529 63.200 -0.023 0.000 1.071 216 S HN 0.833 nan 8.310 nan 0.000 0.479 217 N N 3.929 122.638 118.700 0.016 0.000 2.686 217 N HA -0.172 4.570 4.740 0.002 0.000 0.261 217 N C -0.332 175.205 175.510 0.045 0.000 1.001 217 N CA 0.886 53.957 53.050 0.035 0.000 0.764 217 N CB -1.421 37.093 38.487 0.045 0.000 0.898 217 N HN 0.719 nan 8.380 nan 0.000 0.544 218 N N -1.929 116.792 118.700 0.035 0.000 2.721 218 N HA -0.223 4.518 4.740 0.002 0.000 0.249 218 N C -0.620 174.909 175.510 0.032 0.000 1.072 218 N CA 1.887 54.958 53.050 0.034 0.000 0.710 218 N CB -0.689 37.825 38.487 0.044 0.000 0.993 218 N HN 0.737 nan 8.380 nan 0.000 0.547 219 T N -1.498 113.065 114.554 0.015 0.000 2.886 219 T HA 0.403 4.755 4.350 0.002 0.000 0.330 219 T C -0.462 174.222 174.700 -0.027 0.000 1.488 219 T CA 0.028 62.130 62.100 0.003 0.000 1.054 219 T CB 1.656 70.542 68.868 0.030 0.000 1.348 219 T HN 0.189 nan 8.240 nan 0.000 0.489 220 T N 1.934 116.466 114.554 -0.037 0.000 2.934 220 T HA 0.854 5.205 4.350 0.002 0.000 0.283 220 T C -0.074 174.557 174.700 -0.114 0.000 1.005 220 T CA -0.700 61.366 62.100 -0.058 0.000 1.041 220 T CB 0.976 69.810 68.868 -0.056 0.000 1.042 220 T HN 1.039 nan 8.240 nan 0.000 0.505 221 L N -1.242 119.880 121.223 -0.169 0.000 2.775 221 L HA 0.895 5.237 4.340 0.002 0.000 0.263 221 L C -2.074 174.549 176.870 -0.412 0.000 1.017 221 L CA -1.207 53.435 54.840 -0.329 0.000 0.891 221 L CB 2.255 44.053 42.059 -0.434 0.000 1.482 221 L HN 0.835 nan 8.230 nan 0.000 0.410 222 D N -0.182 119.845 120.400 -0.621 0.000 2.596 222 D HA 0.603 5.244 4.640 0.002 0.000 0.262 222 D C -1.462 174.290 176.300 -0.914 0.000 1.210 222 D CA -0.368 53.263 54.000 -0.615 0.000 0.873 222 D CB 1.625 42.237 40.800 -0.313 0.000 1.408 222 D HN 0.442 nan 8.370 nan 0.000 0.441 223 F N 0.001 119.843 119.950 -0.180 0.000 2.467 223 F HA 0.529 5.058 4.527 0.004 0.000 0.336 223 F C 0.246 175.966 175.800 -0.133 0.000 1.123 223 F CA -0.994 56.867 58.000 -0.232 0.000 0.964 223 F CB 1.638 40.352 39.000 -0.476 0.000 1.136 223 F HN 0.357 nan 8.300 nan 0.000 0.447 224 I N 0.755 121.350 120.570 0.042 0.000 2.846 224 I HA 0.762 4.933 4.170 0.002 0.000 0.307 224 I C -1.201 174.886 176.117 -0.051 0.000 1.053 224 I CA -1.070 60.184 61.300 -0.075 0.000 1.050 224 I CB 2.626 40.464 38.000 -0.269 0.000 1.239 224 I HN 0.429 nan 8.210 nan 0.000 0.439 225 I N 3.380 123.849 120.570 -0.168 0.000 2.418 225 I HA 0.370 4.541 4.170 0.002 0.000 0.287 225 I C -1.289 174.698 176.117 -0.217 0.000 1.008 225 I CA -0.505 60.668 61.300 -0.211 0.000 1.104 225 I CB 1.706 39.554 38.000 -0.253 0.000 1.264 225 I HN 0.502 nan 8.210 nan 0.000 0.438 226 Y N 5.262 125.482 120.300 -0.133 0.000 2.323 226 Y HA 0.449 5.000 4.550 0.002 0.000 0.331 226 Y C 0.182 176.112 175.900 0.049 0.000 1.092 226 Y CA -0.311 57.773 58.100 -0.028 0.000 1.150 226 Y CB 1.600 40.033 38.460 -0.045 0.000 1.200 226 Y HN 0.408 nan 8.280 nan 0.000 0.472 227 K N 2.909 123.489 120.400 0.299 0.000 2.316 227 K HA 0.301 4.622 4.320 0.002 0.000 0.251 227 K C -0.761 176.044 176.600 0.341 0.000 0.934 227 K CA -1.062 55.387 56.287 0.271 0.000 0.802 227 K CB 1.052 33.634 32.500 0.137 0.000 1.171 227 K HN 0.351 nan 8.250 nan 0.000 0.426 228 K N 2.921 123.497 120.400 0.293 0.000 2.419 228 K HA 0.018 4.340 4.320 0.002 0.000 0.282 228 K C -0.377 176.200 176.600 -0.038 0.000 1.056 228 K CA 0.255 56.535 56.287 -0.012 0.000 1.035 228 K CB 0.297 32.803 32.500 0.011 0.000 0.921 228 K HN 0.829 nan 8.250 nan 0.000 0.472 229 T N 1.234 115.722 114.554 -0.109 0.000 2.898 229 T HA 0.197 4.548 4.350 0.002 0.000 0.301 229 T C 0.541 175.206 174.700 -0.059 0.000 1.049 229 T CA -0.672 61.400 62.100 -0.047 0.000 1.095 229 T CB 0.549 69.393 68.868 -0.040 0.000 0.976 229 T HN 0.347 nan 8.240 nan 0.000 0.539 230 N N 3.597 122.281 118.700 -0.027 0.000 3.298 230 N HA 0.225 4.966 4.740 0.002 0.000 0.292 230 N C -0.604 174.892 175.510 -0.024 0.000 1.271 230 N CA -0.227 52.808 53.050 -0.024 0.000 1.184 230 N CB -0.244 38.238 38.487 -0.008 0.000 1.452 230 N HN 0.512 nan 8.380 nan 0.000 0.534 231 N N 0.000 118.678 118.700 -0.037 0.000 1.763 231 N HA 0.000 4.741 4.740 0.002 0.000 0.220 231 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 231 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667