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 1pp9_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 D N 0.359 120.754 120.400 -0.009 0.000 2.349 2 D HA 0.197 4.838 4.640 0.000 0.000 0.224 2 D C 0.567 176.845 176.300 -0.036 0.000 1.029 2 D CA -0.065 53.920 54.000 -0.025 0.000 0.879 2 D CB -0.308 40.482 40.800 -0.017 0.000 0.906 2 D HN 0.505 nan 8.370 nan 0.000 0.528 3 L N 0.486 121.690 121.223 -0.032 0.000 2.436 3 L HA 0.334 4.674 4.340 0.000 0.000 0.265 3 L C 0.451 177.267 176.870 -0.091 0.000 1.168 3 L CA -0.054 54.758 54.840 -0.047 0.000 0.815 3 L CB 0.780 42.824 42.059 -0.025 0.000 1.109 3 L HN 0.076 nan 8.230 nan 0.000 0.462 4 E N 1.850 121.970 120.200 -0.134 0.000 2.266 4 E HA 0.486 4.836 4.350 0.000 0.000 0.268 4 E C -1.450 174.974 176.600 -0.295 0.000 0.879 4 E CA -0.814 55.438 56.400 -0.246 0.000 0.762 4 E CB 2.892 32.380 29.700 -0.352 0.000 1.199 4 E HN 0.184 nan 8.360 nan 0.000 0.422 5 L N 3.010 124.050 121.223 -0.306 0.000 2.342 5 L HA 0.367 4.707 4.340 0.000 0.000 0.276 5 L C -1.409 175.382 176.870 -0.132 0.000 0.997 5 L CA -0.288 54.403 54.840 -0.249 0.000 0.838 5 L CB 0.710 42.544 42.059 -0.375 0.000 1.224 5 L HN 0.572 nan 8.230 nan 0.000 0.416 6 H N 5.049 124.209 119.070 0.150 0.000 2.525 6 H HA 0.478 5.034 4.556 0.000 0.000 0.339 6 H C -2.076 173.487 175.328 0.392 0.000 1.109 6 H CA -1.414 54.778 56.048 0.240 0.000 1.352 6 H CB 0.771 30.615 29.762 0.137 0.000 1.461 6 H HN 0.522 nan 8.280 nan 0.000 0.533 7 P HA 0.080 nan 4.420 nan 0.000 0.275 7 P C -2.503 174.959 177.300 0.270 0.000 1.228 7 P CA -1.291 62.047 63.100 0.397 0.000 0.786 7 P CB 0.808 32.685 31.700 0.295 0.000 0.927 8 P HA 0.161 nan 4.420 nan 0.000 0.277 8 P C -0.537 176.740 177.300 -0.039 0.000 1.271 8 P CA -0.402 62.702 63.100 0.007 0.000 0.795 8 P CB 0.575 32.194 31.700 -0.135 0.000 1.101 9 S N 0.162 115.798 115.700 -0.107 0.000 2.410 9 S HA 0.314 4.784 4.470 0.000 0.000 0.304 9 S C -0.436 174.032 174.600 -0.220 0.000 1.095 9 S CA -0.176 58.001 58.200 -0.038 0.000 1.089 9 S CB -0.614 62.588 63.200 0.003 0.000 0.968 9 S HN 0.222 nan 8.310 nan 0.000 0.480 10 Y N 3.854 124.080 120.300 -0.123 0.000 2.304 10 Y HA 0.292 4.842 4.550 0.000 0.000 0.327 10 Y C -1.602 173.990 175.900 -0.513 0.000 1.209 10 Y CA -2.061 55.748 58.100 -0.486 0.000 1.299 10 Y CB 0.559 38.410 38.460 -1.015 0.000 1.249 10 Y HN 0.439 nan 8.280 nan 0.000 0.519 11 P HA -0.017 nan 4.420 nan 0.000 0.220 11 P C -1.173 175.978 177.300 -0.248 0.000 1.806 11 P CA -0.265 62.709 63.100 -0.210 0.000 0.976 11 P CB -0.628 30.980 31.700 -0.153 0.000 1.952 12 W N 1.295 122.501 121.300 -0.157 0.000 2.231 12 W HA -0.018 4.642 4.660 0.000 0.000 0.341 12 W C 1.909 178.288 176.519 -0.234 0.000 1.298 12 W CA 0.199 57.376 57.345 -0.280 0.000 1.266 12 W CB -0.244 28.835 29.460 -0.635 0.000 1.172 12 W HN 0.251 nan 8.180 nan 0.000 0.568 13 S N 0.414 116.174 115.700 0.100 0.000 2.555 13 S HA -0.204 4.266 4.470 0.000 0.000 0.230 13 S C 1.132 175.827 174.600 0.158 0.000 0.978 13 S CA 1.224 59.489 58.200 0.108 0.000 0.934 13 S CB -0.667 62.608 63.200 0.125 0.000 0.766 13 S HN 0.707 nan 8.310 nan 0.000 0.533 14 H N -0.308 118.878 119.070 0.193 0.000 2.542 14 H HA 0.428 4.984 4.556 0.000 0.000 0.283 14 H C 1.725 177.181 175.328 0.212 0.000 1.059 14 H CA -0.240 55.916 56.048 0.180 0.000 1.162 14 H CB -0.201 29.583 29.762 0.037 0.000 1.539 14 H HN 0.382 nan 8.280 nan 0.000 0.543 15 R N 1.701 122.197 120.500 -0.008 0.000 2.075 15 R HA 0.011 4.351 4.340 0.000 0.000 0.232 15 R C 1.162 177.519 176.300 0.096 0.000 1.126 15 R CA 0.919 57.048 56.100 0.048 0.000 0.963 15 R CB -0.356 29.982 30.300 0.062 0.000 0.858 15 R HN 0.327 nan 8.270 nan 0.000 0.435 16 G N 0.470 109.323 108.800 0.088 0.000 2.559 16 G HA2 -0.035 3.926 3.960 0.000 0.000 0.235 16 G HA3 -0.035 3.926 3.960 0.000 0.000 0.235 16 G C 0.792 175.738 174.900 0.077 0.000 1.266 16 G CA -0.581 44.563 45.100 0.073 0.000 0.847 16 G HN 0.181 nan 8.290 nan 0.000 0.583 17 L N 0.654 121.906 121.223 0.048 0.000 2.081 17 L HA -0.087 4.253 4.340 0.000 0.000 0.212 17 L C 2.269 179.152 176.870 0.023 0.000 1.080 17 L CA 1.548 56.405 54.840 0.029 0.000 0.754 17 L CB -0.293 41.775 42.059 0.015 0.000 0.893 17 L HN 0.496 nan 8.230 nan 0.000 0.433 18 L N -1.472 119.773 121.223 0.036 0.000 2.769 18 L HA 0.141 4.481 4.340 0.000 0.000 0.240 18 L C 0.491 177.402 176.870 0.067 0.000 1.163 18 L CA -0.233 54.629 54.840 0.036 0.000 0.962 18 L CB 0.424 42.500 42.059 0.029 0.000 1.258 18 L HN -0.026 nan 8.230 nan 0.000 0.513 19 S N 0.624 116.385 115.700 0.103 0.000 2.465 19 S HA 0.293 4.763 4.470 0.000 0.000 0.279 19 S C 0.543 175.303 174.600 0.266 0.000 1.201 19 S CA -0.528 57.767 58.200 0.157 0.000 1.053 19 S CB 1.231 64.524 63.200 0.155 0.000 0.953 19 S HN 0.385 nan 8.310 nan 0.000 0.488 20 S N 3.887 119.735 115.700 0.246 0.000 2.634 20 S HA 0.534 5.004 4.470 0.000 0.000 0.261 20 S C 0.117 174.915 174.600 0.330 0.000 1.271 20 S CA -0.846 57.551 58.200 0.329 0.000 0.985 20 S CB 0.113 63.453 63.200 0.233 0.000 0.968 20 S HN 0.536 nan 8.310 nan 0.000 0.568 21 L N 0.991 122.372 121.223 0.264 0.000 2.453 21 L HA 0.311 4.651 4.340 0.000 0.000 0.261 21 L C 0.531 177.513 176.870 0.188 0.000 1.179 21 L CA -0.357 54.520 54.840 0.061 0.000 0.813 21 L CB 0.368 42.305 42.059 -0.203 0.000 1.110 21 L HN 0.728 nan 8.230 nan 0.000 0.466 22 D N 0.287 120.762 120.400 0.125 0.000 2.347 22 D HA 0.053 4.693 4.640 0.000 0.000 0.235 22 D C 0.949 177.291 176.300 0.069 0.000 1.149 22 D CA 0.011 54.090 54.000 0.132 0.000 0.850 22 D CB 0.598 41.461 40.800 0.105 0.000 1.061 22 D HN 0.450 nan 8.370 nan 0.000 0.487 23 H N 1.958 121.000 119.070 -0.047 0.000 2.495 23 H HA -0.051 4.505 4.556 0.000 0.000 0.287 23 H C 1.116 176.367 175.328 -0.129 0.000 1.033 23 H CA 0.883 56.868 56.048 -0.105 0.000 1.307 23 H CB 0.615 30.304 29.762 -0.122 0.000 1.401 23 H HN 0.387 nan 8.280 nan 0.000 0.555 24 T N -0.420 114.131 114.554 -0.005 0.000 2.904 24 T HA -0.121 4.229 4.350 0.000 0.000 0.267 24 T C 2.221 176.861 174.700 -0.100 0.000 1.059 24 T CA 1.123 63.178 62.100 -0.076 0.000 1.137 24 T CB -0.066 68.764 68.868 -0.064 0.000 0.879 24 T HN 0.242 nan 8.240 nan 0.000 0.467 25 S N 0.438 116.102 115.700 -0.060 0.000 2.406 25 S HA 0.070 4.540 4.470 0.000 0.000 0.228 25 S C 1.979 176.569 174.600 -0.018 0.000 1.020 25 S CA 0.389 58.562 58.200 -0.046 0.000 0.965 25 S CB -0.386 62.828 63.200 0.022 0.000 0.798 25 S HN 0.441 nan 8.310 nan 0.000 0.488 26 I N 1.056 121.593 120.570 -0.055 0.000 2.202 26 I HA -0.131 4.039 4.170 0.000 0.000 0.242 26 I C 2.791 178.931 176.117 0.039 0.000 1.091 26 I CA 1.202 62.499 61.300 -0.005 0.000 1.368 26 I CB -0.376 37.464 38.000 -0.267 0.000 1.058 26 I HN 0.292 nan 8.210 nan 0.000 0.410 27 R N 1.161 121.596 120.500 -0.108 0.000 2.083 27 R HA -0.176 4.164 4.340 0.000 0.000 0.237 27 R C 2.470 178.783 176.300 0.021 0.000 1.137 27 R CA 1.589 57.595 56.100 -0.157 0.000 0.951 27 R CB -0.109 29.976 30.300 -0.360 0.000 0.851 27 R HN 0.272 nan 8.270 nan 0.000 0.434 28 R N -0.861 119.607 120.500 -0.053 0.000 2.092 28 R HA -0.045 4.295 4.340 0.000 0.000 0.231 28 R C 2.316 178.687 176.300 0.119 0.000 1.119 28 R CA 1.168 57.229 56.100 -0.064 0.000 0.970 28 R CB -0.360 29.578 30.300 -0.603 0.000 0.864 28 R HN 0.395 nan 8.270 nan 0.000 0.440 29 G N 0.530 109.379 108.800 0.080 0.000 2.432 29 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 29 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 29 G C 1.206 175.983 174.900 -0.205 0.000 1.135 29 G CA 0.292 45.463 45.100 0.119 0.000 0.767 29 G HN 0.315 nan 8.290 nan 0.000 0.550 30 F N 1.233 120.883 119.950 -0.500 0.000 2.186 30 F HA 0.003 4.530 4.527 0.000 0.000 0.299 30 F C 2.792 178.393 175.800 -0.333 0.000 1.090 30 F CA 1.669 59.124 58.000 -0.908 0.000 1.307 30 F CB -0.179 38.593 39.000 -0.381 0.000 1.019 30 F HN 0.197 nan 8.300 nan 0.000 0.489 31 Q N -0.054 119.649 119.800 -0.163 0.000 2.124 31 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 31 Q C 2.315 178.154 176.000 -0.270 0.000 0.977 31 Q CA 1.912 57.614 55.803 -0.170 0.000 0.850 31 Q CB -0.368 28.475 28.738 0.175 0.000 0.901 31 Q HN 0.387 nan 8.270 nan 0.000 0.429 32 V N 0.046 119.877 119.914 -0.138 0.000 2.307 32 V HA -0.282 3.838 4.120 0.000 0.000 0.245 32 V C 1.914 177.871 176.094 -0.229 0.000 1.045 32 V CA 1.971 64.189 62.300 -0.135 0.000 1.024 32 V CB -0.729 31.108 31.823 0.023 0.000 0.651 32 V HN 0.399 nan 8.190 nan 0.000 0.449 33 Y N 1.464 121.547 120.300 -0.361 0.000 2.128 33 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 33 Y C 2.642 178.302 175.900 -0.401 0.000 1.154 33 Y CA 2.393 60.305 58.100 -0.313 0.000 1.149 33 Y CB -0.379 37.893 38.460 -0.313 0.000 0.976 33 Y HN 0.183 nan 8.280 nan 0.000 0.505 34 K N -0.488 119.405 120.400 -0.846 0.000 1.991 34 K HA -0.231 4.090 4.320 0.000 0.000 0.212 34 K C 2.092 178.357 176.600 -0.558 0.000 1.049 34 K CA 1.939 57.728 56.287 -0.829 0.000 0.932 34 K CB -0.162 31.780 32.500 -0.929 0.000 0.717 34 K HN 0.334 nan 8.250 nan 0.000 0.441 35 Q N 0.004 119.545 119.800 -0.431 0.000 2.123 35 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 35 Q C 2.223 178.050 176.000 -0.288 0.000 0.966 35 Q CA 1.274 56.890 55.803 -0.310 0.000 0.845 35 Q CB 0.073 28.651 28.738 -0.267 0.000 0.907 35 Q HN 0.261 nan 8.270 nan 0.000 0.439 36 V N -0.755 118.975 119.914 -0.306 0.000 2.602 36 V HA -0.098 4.022 4.120 0.000 0.000 0.235 36 V C 2.389 178.355 176.094 -0.213 0.000 1.087 36 V CA 1.084 63.241 62.300 -0.239 0.000 1.117 36 V CB -0.654 31.042 31.823 -0.213 0.000 0.820 36 V HN 0.240 nan 8.190 nan 0.000 0.490 37 C N 1.493 120.656 119.300 -0.229 0.000 2.450 37 C HA -0.064 4.396 4.460 0.000 0.000 0.279 37 C C 3.173 178.050 174.990 -0.188 0.000 1.335 37 C CA 0.883 59.842 59.018 -0.098 0.000 1.749 37 C CB -1.234 26.539 27.740 0.055 0.000 1.963 37 C HN 0.725 nan 8.230 nan 0.000 0.501 38 S N 2.469 117.779 115.700 -0.650 0.000 2.469 38 S HA -0.147 4.323 4.470 0.000 0.000 0.238 38 S C 1.642 176.091 174.600 -0.251 0.000 0.998 38 S CA 1.615 59.471 58.200 -0.572 0.000 0.957 38 S CB -0.764 61.935 63.200 -0.834 0.000 0.764 38 S HN 0.788 nan 8.310 nan 0.000 0.514 39 S N -0.492 115.080 115.700 -0.213 0.000 2.515 39 S HA 0.079 4.549 4.470 0.000 0.000 0.231 39 S C 1.494 175.994 174.600 -0.166 0.000 0.987 39 S CA 0.493 58.583 58.200 -0.184 0.000 0.936 39 S CB -0.707 62.408 63.200 -0.141 0.000 0.766 39 S HN 0.698 nan 8.310 nan 0.000 0.528 40 C N -0.124 119.138 119.300 -0.064 0.000 3.480 40 C HA 0.399 4.859 4.460 0.000 0.000 0.480 40 C C 0.396 175.385 174.990 -0.001 0.000 1.410 40 C CA -0.519 58.512 59.018 0.021 0.000 2.172 40 C CB -0.433 27.289 27.740 -0.029 0.000 3.162 40 C HN 0.555 nan 8.230 nan 0.000 0.635 41 H N 1.676 120.819 119.070 0.121 0.000 2.466 41 H HA 0.433 4.989 4.556 0.000 0.000 0.338 41 H C -0.007 175.465 175.328 0.239 0.000 1.091 41 H CA 0.370 56.535 56.048 0.196 0.000 1.207 41 H CB 1.880 31.785 29.762 0.238 0.000 1.466 41 H HN 0.381 nan 8.280 nan 0.000 0.493 42 S N 2.318 118.215 115.700 0.327 0.000 2.693 42 S HA 0.477 4.947 4.470 0.000 0.000 0.276 42 S C 0.325 175.081 174.600 0.260 0.000 1.192 42 S CA -0.923 57.438 58.200 0.269 0.000 0.994 42 S CB 1.766 65.056 63.200 0.150 0.000 1.012 42 S HN 0.697 nan 8.310 nan 0.000 0.550 43 M N 1.516 121.234 119.600 0.195 0.000 3.093 43 M HA 0.280 4.760 4.480 0.000 0.000 0.336 43 M C -0.870 175.414 176.300 -0.027 0.000 1.637 43 M CA -0.258 55.072 55.300 0.049 0.000 0.543 43 M CB 0.528 33.127 32.600 -0.002 0.000 1.571 43 M HN 0.683 nan 8.290 nan 0.000 0.431 44 D N 0.947 121.236 120.400 -0.186 0.000 2.309 44 D HA -0.117 4.523 4.640 0.000 0.000 0.212 44 D C 0.380 176.372 176.300 -0.513 0.000 0.968 44 D CA 1.522 55.285 54.000 -0.396 0.000 0.882 44 D CB 0.084 40.507 40.800 -0.629 0.000 0.918 44 D HN 0.580 nan 8.370 nan 0.000 0.503 45 Y N -0.371 119.915 120.300 -0.024 0.000 2.507 45 Y HA 0.229 4.779 4.550 0.000 0.000 0.254 45 Y C 0.340 176.284 175.900 0.074 0.000 1.171 45 Y CA -0.349 57.757 58.100 0.009 0.000 1.238 45 Y CB 0.537 38.934 38.460 -0.104 0.000 1.148 45 Y HN -0.305 nan 8.280 nan 0.000 0.525 46 V N 0.560 120.478 119.914 0.007 0.000 2.495 46 V HA 0.836 4.956 4.120 0.000 0.000 0.298 46 V C 0.036 175.675 176.094 -0.758 0.000 1.031 46 V CA -1.216 60.921 62.300 -0.272 0.000 0.871 46 V CB 1.222 32.718 31.823 -0.545 0.000 0.988 46 V HN 0.161 nan 8.190 nan 0.000 0.432 47 A N 2.680 125.079 122.820 -0.702 0.000 2.330 47 A HA 0.733 5.053 4.320 0.000 0.000 0.329 47 A C 0.130 177.372 177.584 -0.570 0.000 1.135 47 A CA -0.464 50.974 52.037 -0.998 0.000 0.817 47 A CB 0.655 18.851 19.000 -1.340 0.000 1.269 47 A HN 0.737 nan 8.150 nan 0.000 0.469 48 Y N 0.668 120.893 120.300 -0.124 0.000 2.256 48 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 48 Y C 2.650 178.530 175.900 -0.033 0.000 1.155 48 Y CA 2.489 60.644 58.100 0.091 0.000 1.203 48 Y CB -0.301 38.208 38.460 0.083 0.000 0.980 48 Y HN 0.820 nan 8.280 nan 0.000 0.530 49 R N -0.565 119.914 120.500 -0.036 0.000 2.152 49 R HA -0.162 4.178 4.340 0.000 0.000 0.232 49 R C 1.361 177.662 176.300 0.002 0.000 1.117 49 R CA 2.031 58.094 56.100 -0.061 0.000 0.981 49 R CB -1.151 29.059 30.300 -0.151 0.000 0.870 49 R HN 0.456 nan 8.270 nan 0.000 0.451 50 H N 0.652 119.753 119.070 0.052 0.000 2.491 50 H HA 0.052 4.608 4.556 0.000 0.000 0.290 50 H C 1.857 177.331 175.328 0.244 0.000 1.050 50 H CA 1.107 57.257 56.048 0.170 0.000 1.309 50 H CB 0.110 29.981 29.762 0.181 0.000 1.392 50 H HN 0.130 nan 8.280 nan 0.000 0.554 51 L N 0.402 121.776 121.223 0.253 0.000 2.240 51 L HA -0.021 4.319 4.340 0.000 0.000 0.211 51 L C 0.448 177.352 176.870 0.058 0.000 1.106 51 L CA -0.079 54.805 54.840 0.073 0.000 0.793 51 L CB 0.089 42.182 42.059 0.056 0.000 0.927 51 L HN 0.008 nan 8.230 nan 0.000 0.446 52 V N 1.574 121.543 119.914 0.093 0.000 2.509 52 V HA 0.113 4.233 4.120 0.000 0.000 0.297 52 V C 1.410 177.537 176.094 0.056 0.000 1.014 52 V CA 1.077 63.419 62.300 0.070 0.000 1.127 52 V CB -0.004 31.855 31.823 0.060 0.000 0.925 52 V HN 0.647 nan 8.190 nan 0.000 0.480 53 G N 3.489 112.307 108.800 0.030 0.000 2.162 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 53 G C 0.397 175.307 174.900 0.017 0.000 0.976 53 G CA 0.399 45.507 45.100 0.015 0.000 0.655 53 G HN 0.677 nan 8.290 nan 0.000 0.533 54 V N -0.922 118.988 119.914 -0.008 0.000 2.950 54 V HA 0.111 4.231 4.120 0.000 0.000 0.231 54 V C 2.307 178.359 176.094 -0.070 0.000 1.205 54 V CA 2.024 64.305 62.300 -0.032 0.000 1.239 54 V CB 0.682 32.325 31.823 -0.301 0.000 1.050 54 V HN 1.189 nan 8.190 nan 0.000 0.498 55 C N -2.720 116.447 119.300 -0.222 0.000 4.015 55 C HA 0.559 5.019 4.460 0.000 0.000 0.323 55 C C 0.005 174.635 174.990 -0.600 0.000 1.724 55 C CA -0.604 58.191 59.018 -0.371 0.000 1.828 55 C CB -0.899 26.562 27.740 -0.465 0.000 3.083 55 C HN 0.358 nan 8.230 nan 0.000 0.640 56 Y N 1.585 121.813 120.300 -0.120 0.000 2.571 56 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 56 Y C 0.635 176.499 175.900 -0.061 0.000 1.076 56 Y CA -0.100 57.944 58.100 -0.093 0.000 1.029 56 Y CB 1.341 39.722 38.460 -0.133 0.000 1.308 56 Y HN 0.186 nan 8.280 nan 0.000 0.461 57 T N -2.868 111.762 114.554 0.127 0.000 2.816 57 T HA 0.164 4.514 4.350 0.000 0.000 0.282 57 T C 1.046 175.782 174.700 0.060 0.000 0.993 57 T CA -0.211 61.926 62.100 0.062 0.000 0.994 57 T CB 1.197 70.091 68.868 0.042 0.000 1.025 57 T HN 0.872 nan 8.240 nan 0.000 0.529 58 E N 0.098 120.318 120.200 0.033 0.000 2.110 58 E HA -0.207 4.143 4.350 0.000 0.000 0.193 58 E C 1.322 177.927 176.600 0.008 0.000 0.988 58 E CA 1.517 57.930 56.400 0.022 0.000 0.804 58 E CB -0.114 29.594 29.700 0.014 0.000 0.745 58 E HN 0.671 nan 8.360 nan 0.000 0.458 59 D N 0.351 120.755 120.400 0.008 0.000 2.123 59 D HA -0.124 4.516 4.640 0.000 0.000 0.200 59 D C 1.732 178.024 176.300 -0.014 0.000 0.976 59 D CA 0.891 54.888 54.000 -0.005 0.000 0.831 59 D CB -0.094 40.706 40.800 -0.000 0.000 0.974 59 D HN 0.352 nan 8.370 nan 0.000 0.469 60 E N 0.856 121.063 120.200 0.012 0.000 2.077 60 E HA -0.126 4.224 4.350 0.000 0.000 0.193 60 E C 2.093 178.627 176.600 -0.111 0.000 0.989 60 E CA 0.953 57.352 56.400 -0.001 0.000 0.800 60 E CB -0.012 29.772 29.700 0.140 0.000 0.746 60 E HN 0.158 nan 8.360 nan 0.000 0.452 61 A N 1.468 124.239 122.820 -0.082 0.000 1.930 61 A HA -0.206 4.114 4.320 0.000 0.000 0.217 61 A C 2.035 179.539 177.584 -0.134 0.000 1.175 61 A CA 1.498 53.463 52.037 -0.120 0.000 0.627 61 A CB -0.290 18.706 19.000 -0.007 0.000 0.815 61 A HN 0.047 nan 8.150 nan 0.000 0.443 62 K N -0.303 120.038 120.400 -0.098 0.000 2.057 62 K HA -0.038 4.282 4.320 0.000 0.000 0.206 62 K C 2.121 178.630 176.600 -0.151 0.000 1.050 62 K CA 1.169 57.389 56.287 -0.112 0.000 0.935 62 K CB -0.299 32.163 32.500 -0.063 0.000 0.715 62 K HN 0.364 nan 8.250 nan 0.000 0.439 63 A N 0.945 123.690 122.820 -0.125 0.000 1.930 63 A HA -0.092 4.228 4.320 0.000 0.000 0.217 63 A C 2.063 179.547 177.584 -0.167 0.000 1.175 63 A CA 1.102 53.068 52.037 -0.118 0.000 0.627 63 A CB -0.535 18.417 19.000 -0.079 0.000 0.815 63 A HN 0.291 nan 8.150 nan 0.000 0.443 64 L N -0.776 120.318 121.223 -0.215 0.000 2.017 64 L HA -0.207 4.133 4.340 0.000 0.000 0.208 64 L C 3.126 179.749 176.870 -0.413 0.000 1.073 64 L CA 1.136 55.840 54.840 -0.227 0.000 0.745 64 L CB -0.558 41.374 42.059 -0.213 0.000 0.894 64 L HN 0.441 nan 8.230 nan 0.000 0.432 65 A N -0.139 122.239 122.820 -0.736 0.000 1.940 65 A HA -0.233 4.087 4.320 0.000 0.000 0.219 65 A C 2.083 179.387 177.584 -0.467 0.000 1.176 65 A CA 1.712 53.080 52.037 -1.116 0.000 0.631 65 A CB -0.467 17.999 19.000 -0.890 0.000 0.814 65 A HN 0.462 nan 8.150 nan 0.000 0.446 66 E N -0.326 119.706 120.200 -0.280 0.000 2.418 66 E HA -0.118 4.232 4.350 0.000 0.000 0.197 66 E C 1.492 178.025 176.600 -0.112 0.000 1.026 66 E CA 0.626 56.935 56.400 -0.152 0.000 0.862 66 E CB -0.071 29.564 29.700 -0.109 0.000 0.799 66 E HN 0.714 nan 8.360 nan 0.000 0.518 67 E N 0.369 120.493 120.200 -0.127 0.000 2.478 67 E HA -0.058 4.292 4.350 0.000 0.000 0.198 67 E C 0.510 177.078 176.600 -0.052 0.000 1.046 67 E CA 0.287 56.640 56.400 -0.078 0.000 0.870 67 E CB 0.369 30.027 29.700 -0.070 0.000 0.818 67 E HN 0.087 nan 8.360 nan 0.000 0.527 68 V N -2.452 117.430 119.914 -0.052 0.000 3.046 68 V HA 0.460 4.580 4.120 0.000 0.000 0.316 68 V C -0.706 175.387 176.094 -0.001 0.000 1.104 68 V CA -1.042 61.254 62.300 -0.007 0.000 1.006 68 V CB 2.262 34.115 31.823 0.051 0.000 1.058 68 V HN -0.168 nan 8.190 nan 0.000 0.440 69 E N 0.929 121.138 120.200 0.016 0.000 2.171 69 E HA 0.641 4.991 4.350 0.000 0.000 0.271 69 E C -1.014 175.605 176.600 0.032 0.000 0.916 69 E CA -0.668 55.745 56.400 0.022 0.000 0.774 69 E CB 2.272 31.984 29.700 0.020 0.000 1.128 69 E HN 0.952 nan 8.360 nan 0.000 0.403 70 V N 0.307 120.239 119.914 0.029 0.000 2.864 70 V HA 0.442 4.562 4.120 0.000 0.000 0.314 70 V C -0.432 175.642 176.094 -0.033 0.000 1.073 70 V CA -0.991 61.323 62.300 0.023 0.000 0.956 70 V CB 1.842 33.697 31.823 0.053 0.000 1.023 70 V HN 0.708 nan 8.190 nan 0.000 0.435 71 Q N 1.589 121.354 119.800 -0.058 0.000 2.293 71 Q HA 0.400 4.740 4.340 0.000 0.000 0.251 71 Q C -1.127 174.730 176.000 -0.239 0.000 0.930 71 Q CA -0.133 55.583 55.803 -0.145 0.000 0.893 71 Q CB 1.229 29.908 28.738 -0.099 0.000 1.215 71 Q HN 0.974 nan 8.270 nan 0.000 0.425 72 D N 0.631 120.722 120.400 -0.514 0.000 2.664 72 D HA 0.763 5.403 4.640 0.000 0.000 0.292 72 D C -0.831 174.975 176.300 -0.824 0.000 1.214 72 D CA 0.612 54.251 54.000 -0.602 0.000 0.932 72 D CB 2.018 42.444 40.800 -0.624 0.000 1.420 72 D HN 0.800 nan 8.370 nan 0.000 0.471 73 G N 0.310 108.842 108.800 -0.448 0.000 2.343 73 G HA2 0.153 4.113 3.960 0.000 0.000 0.465 73 G HA3 0.153 4.113 3.960 0.000 0.000 0.465 73 G C -2.880 172.019 174.900 -0.002 0.000 1.282 73 G CA -0.822 44.210 45.100 -0.114 0.000 0.996 73 G HN 0.468 nan 8.290 nan 0.000 0.521 74 P HA 0.371 nan 4.420 nan 0.000 0.274 74 P C -0.097 177.329 177.300 0.209 0.000 1.237 74 P CA -0.600 62.572 63.100 0.120 0.000 0.793 74 P CB 0.564 32.310 31.700 0.077 0.000 0.977 75 N N 0.067 118.922 118.700 0.258 0.000 2.514 75 N HA 0.024 4.764 4.740 0.000 0.000 0.299 75 N C 0.907 176.468 175.510 0.086 0.000 1.292 75 N CA -0.470 52.687 53.050 0.180 0.000 0.963 75 N CB -0.368 38.160 38.487 0.069 0.000 1.124 75 N HN 0.455 nan 8.380 nan 0.000 0.580 76 E N -1.321 118.901 120.200 0.037 0.000 2.472 76 E HA -0.146 4.204 4.350 0.000 0.000 0.200 76 E C -0.524 176.091 176.600 0.024 0.000 1.046 76 E CA 0.898 57.314 56.400 0.025 0.000 0.871 76 E CB -0.399 29.305 29.700 0.007 0.000 0.806 76 E HN 0.531 nan 8.360 nan 0.000 0.533 77 D N 0.508 120.927 120.400 0.030 0.000 2.369 77 D HA 0.132 4.772 4.640 0.000 0.000 0.211 77 D C 1.043 177.367 176.300 0.040 0.000 1.077 77 D CA 0.680 54.697 54.000 0.028 0.000 0.842 77 D CB 0.754 41.567 40.800 0.022 0.000 0.947 77 D HN 0.385 nan 8.370 nan 0.000 0.509 78 G N 1.408 110.240 108.800 0.053 0.000 2.136 78 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 78 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 78 G C 0.021 174.960 174.900 0.065 0.000 0.989 78 G CA -0.099 45.033 45.100 0.054 0.000 0.682 78 G HN 0.350 nan 8.290 nan 0.000 0.522 79 E N -0.325 119.931 120.200 0.094 0.000 2.244 79 E HA 0.641 4.991 4.350 0.000 0.000 0.266 79 E C 0.357 177.059 176.600 0.171 0.000 0.914 79 E CA -1.137 55.328 56.400 0.109 0.000 0.794 79 E CB 0.903 30.663 29.700 0.101 0.000 1.210 79 E HN 0.106 nan 8.360 nan 0.000 0.414 80 M N 1.894 121.558 119.600 0.108 0.000 2.291 80 M HA 0.452 4.932 4.480 0.000 0.000 0.324 80 M C -0.318 176.062 176.300 0.134 0.000 1.148 80 M CA -0.240 55.080 55.300 0.034 0.000 1.104 80 M CB -0.197 32.381 32.600 -0.037 0.000 1.483 80 M HN 0.531 nan 8.290 nan 0.000 0.467 81 F N -0.703 119.256 119.950 0.016 0.000 2.711 81 F HA 0.755 5.282 4.527 0.000 0.000 0.313 81 F C -1.380 174.429 175.800 0.016 0.000 1.141 81 F CA -1.437 56.571 58.000 0.014 0.000 0.941 81 F CB 1.081 40.088 39.000 0.011 0.000 1.349 81 F HN 0.290 nan 8.300 nan 0.000 0.464 82 M N 2.208 121.936 119.600 0.214 0.000 2.478 82 M HA 0.643 5.123 4.480 0.000 0.000 0.327 82 M C -0.522 175.915 176.300 0.228 0.000 1.187 82 M CA -0.400 54.967 55.300 0.111 0.000 1.022 82 M CB 1.903 34.551 32.600 0.079 0.000 1.629 82 M HN 0.973 nan 8.290 nan 0.000 0.461 83 R N 0.629 121.206 120.500 0.129 0.000 2.734 83 R HA 0.791 5.131 4.340 0.000 0.000 0.271 83 R C -3.216 173.124 176.300 0.067 0.000 1.021 83 R CA -1.688 54.499 56.100 0.144 0.000 0.893 83 R CB 0.529 30.958 30.300 0.215 0.000 1.244 83 R HN 0.230 nan 8.270 nan 0.000 0.464 84 P HA 0.133 nan 4.420 nan 0.000 0.272 84 P C -0.190 177.108 177.300 -0.004 0.000 1.223 84 P CA 0.037 63.141 63.100 0.006 0.000 0.784 84 P CB 0.778 32.473 31.700 -0.008 0.000 0.923 85 G N 1.849 110.626 108.800 -0.038 0.000 2.606 85 G HA2 0.433 4.393 3.960 0.000 0.000 0.252 85 G HA3 0.433 4.393 3.960 0.000 0.000 0.252 85 G C -0.579 174.268 174.900 -0.087 0.000 1.206 85 G CA -0.462 44.612 45.100 -0.043 0.000 0.861 85 G HN 0.544 nan 8.290 nan 0.000 0.561 86 K N -0.113 120.261 120.400 -0.044 0.000 2.409 86 K HA 0.438 4.758 4.320 0.000 0.000 0.252 86 K C 0.844 177.440 176.600 -0.008 0.000 1.036 86 K CA -1.029 55.230 56.287 -0.046 0.000 0.871 86 K CB 1.414 33.911 32.500 -0.006 0.000 1.374 86 K HN 0.233 nan 8.250 nan 0.000 0.459 87 L N 0.978 122.197 121.223 -0.007 0.000 2.129 87 L HA -0.229 4.111 4.340 0.000 0.000 0.212 87 L C 2.370 179.251 176.870 0.018 0.000 1.087 87 L CA 2.108 56.969 54.840 0.036 0.000 0.757 87 L CB -0.592 41.469 42.059 0.004 0.000 0.896 87 L HN 0.895 nan 8.230 nan 0.000 0.434 88 S N -2.395 113.302 115.700 -0.006 0.000 2.522 88 S HA -0.024 4.446 4.470 0.000 0.000 0.227 88 S C 0.610 175.178 174.600 -0.054 0.000 0.986 88 S CA -0.121 58.047 58.200 -0.053 0.000 0.929 88 S CB -0.403 62.795 63.200 -0.003 0.000 0.769 88 S HN 0.262 nan 8.310 nan 0.000 0.529 89 D N 1.373 121.813 120.400 0.066 0.000 2.345 89 D HA 0.264 4.904 4.640 0.000 0.000 0.247 89 D C -0.521 175.799 176.300 0.033 0.000 1.108 89 D CA 0.029 54.118 54.000 0.149 0.000 0.894 89 D CB 0.407 41.363 40.800 0.260 0.000 1.203 89 D HN 0.262 nan 8.370 nan 0.000 0.430 90 Y N 0.572 120.911 120.300 0.065 0.000 2.300 90 Y HA 0.139 4.689 4.550 0.000 0.000 0.328 90 Y C 0.842 176.786 175.900 0.073 0.000 1.270 90 Y CA -0.612 57.456 58.100 -0.053 0.000 1.352 90 Y CB 0.437 38.859 38.460 -0.063 0.000 1.286 90 Y HN 0.191 nan 8.280 nan 0.000 0.536 91 F N 2.544 122.483 119.950 -0.020 0.000 2.608 91 F HA 0.093 4.620 4.527 0.000 0.000 0.380 91 F C -1.677 174.192 175.800 0.114 0.000 1.083 91 F CA -2.888 55.102 58.000 -0.017 0.000 1.266 91 F CB -0.864 38.178 39.000 0.070 0.000 1.076 91 F HN 0.250 nan 8.300 nan 0.000 0.574 92 P HA 0.023 nan 4.420 nan 0.000 0.265 92 P C -0.632 176.755 177.300 0.144 0.000 1.187 92 P CA 0.028 63.243 63.100 0.192 0.000 0.766 92 P CB 0.440 32.225 31.700 0.143 0.000 0.820 93 K N 4.441 124.893 120.400 0.086 0.000 2.174 93 K HA 0.199 4.519 4.320 0.000 0.000 0.275 93 K C -1.286 175.284 176.600 -0.050 0.000 1.015 93 K CA -1.361 54.956 56.287 0.050 0.000 0.933 93 K CB 0.533 33.062 32.500 0.049 0.000 1.025 93 K HN 0.401 nan 8.250 nan 0.000 0.463 94 P HA -0.083 nan 4.420 nan 0.000 0.227 94 P C -0.660 176.225 177.300 -0.692 0.000 1.161 94 P CA 1.078 63.895 63.100 -0.471 0.000 0.788 94 P CB 0.318 31.638 31.700 -0.634 0.000 0.822 95 Y N -0.792 119.517 120.300 0.015 0.000 2.512 95 Y HA 0.348 4.898 4.550 0.000 0.000 0.348 95 Y C -1.381 174.525 175.900 0.011 0.000 0.990 95 Y CA -2.405 55.699 58.100 0.008 0.000 1.033 95 Y CB 0.633 39.093 38.460 0.000 0.000 1.259 95 Y HN -0.308 nan 8.280 nan 0.000 0.461 96 P HA -0.066 nan 4.420 nan 0.000 0.221 96 P C -0.835 176.513 177.300 0.081 0.000 1.150 96 P CA 1.265 64.419 63.100 0.090 0.000 0.800 96 P CB 0.521 32.262 31.700 0.069 0.000 0.787 97 N N -2.902 115.857 118.700 0.098 0.000 2.961 97 N HA 0.215 4.955 4.740 0.000 0.000 0.245 97 N C -2.653 172.882 175.510 0.042 0.000 1.404 97 N CA -1.668 51.417 53.050 0.059 0.000 0.880 97 N CB 0.104 38.611 38.487 0.034 0.000 1.461 97 N HN -0.355 nan 8.380 nan 0.000 0.510 98 P HA -0.132 nan 4.420 nan 0.000 0.218 98 P C 0.352 177.617 177.300 -0.059 0.000 1.149 98 P CA 1.397 64.489 63.100 -0.013 0.000 0.817 98 P CB 0.322 32.025 31.700 0.006 0.000 0.785 99 E N 0.712 120.889 120.200 -0.038 0.000 2.077 99 E HA -0.114 4.236 4.350 0.000 0.000 0.193 99 E C 2.347 178.894 176.600 -0.088 0.000 0.989 99 E CA 1.713 58.084 56.400 -0.049 0.000 0.800 99 E CB -1.198 28.489 29.700 -0.023 0.000 0.746 99 E HN 0.228 nan 8.360 nan 0.000 0.452 100 A N 0.782 123.553 122.820 -0.082 0.000 1.930 100 A HA -0.024 4.296 4.320 0.000 0.000 0.217 100 A C 2.316 179.678 177.584 -0.371 0.000 1.175 100 A CA 1.676 53.647 52.037 -0.109 0.000 0.627 100 A CB -0.716 18.295 19.000 0.018 0.000 0.815 100 A HN 0.279 nan 8.150 nan 0.000 0.443 101 A N -0.067 122.444 122.820 -0.516 0.000 1.855 101 A HA -0.147 4.173 4.320 0.000 0.000 0.215 101 A C 2.248 179.499 177.584 -0.555 0.000 1.191 101 A CA 1.500 52.930 52.037 -1.011 0.000 0.613 101 A CB -0.503 18.196 19.000 -0.501 0.000 0.829 101 A HN 0.511 nan 8.150 nan 0.000 0.442 102 R N -0.605 119.727 120.500 -0.280 0.000 2.091 102 R HA -0.133 4.207 4.340 0.000 0.000 0.238 102 R C 2.476 178.686 176.300 -0.149 0.000 1.136 102 R CA 1.263 57.266 56.100 -0.163 0.000 0.959 102 R CB -0.491 29.755 30.300 -0.090 0.000 0.856 102 R HN 0.531 nan 8.270 nan 0.000 0.437 103 A N 1.044 123.772 122.820 -0.153 0.000 1.908 103 A HA -0.128 4.192 4.320 0.000 0.000 0.218 103 A C 2.245 179.765 177.584 -0.108 0.000 1.181 103 A CA 1.785 53.760 52.037 -0.104 0.000 0.627 103 A CB -0.541 18.410 19.000 -0.081 0.000 0.818 103 A HN 0.417 nan 8.150 nan 0.000 0.445 104 A N -1.040 121.667 122.820 -0.189 0.000 2.206 104 A HA 0.042 4.362 4.320 0.000 0.000 0.211 104 A C 1.050 178.581 177.584 -0.087 0.000 1.158 104 A CA 0.700 52.663 52.037 -0.124 0.000 0.761 104 A CB -0.202 18.715 19.000 -0.138 0.000 0.801 104 A HN 0.519 nan 8.150 nan 0.000 0.473 105 N N 0.257 118.886 118.700 -0.118 0.000 2.553 105 N HA 0.111 4.851 4.740 0.000 0.000 0.298 105 N C -0.854 174.640 175.510 -0.026 0.000 1.596 105 N CA -0.162 52.852 53.050 -0.060 0.000 0.910 105 N CB 0.070 38.506 38.487 -0.085 0.000 1.336 105 N HN 0.473 nan 8.380 nan 0.000 0.497 106 N N 0.405 119.094 118.700 -0.018 0.000 2.721 106 N HA -0.266 4.474 4.740 0.000 0.000 0.249 106 N C 0.924 176.430 175.510 -0.006 0.000 1.072 106 N CA 0.595 53.643 53.050 -0.002 0.000 0.710 106 N CB -0.709 37.791 38.487 0.021 0.000 0.993 106 N HN 0.627 nan 8.380 nan 0.000 0.547 107 G N -2.094 106.690 108.800 -0.026 0.000 2.225 107 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 107 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 107 G C 0.240 175.132 174.900 -0.014 0.000 0.988 107 G CA 0.462 45.550 45.100 -0.020 0.000 0.625 107 G HN 0.923 nan 8.290 nan 0.000 0.527 108 A N -0.331 122.482 122.820 -0.011 0.000 2.302 108 A HA 0.811 5.131 4.320 0.000 0.000 0.285 108 A C -0.180 177.388 177.584 -0.026 0.000 1.105 108 A CA -0.093 51.947 52.037 0.004 0.000 0.816 108 A CB 1.239 20.252 19.000 0.021 0.000 1.067 108 A HN 1.386 nan 8.150 nan 0.000 0.489 109 L N 2.934 124.157 121.223 0.000 0.000 2.294 109 L HA 0.539 4.879 4.340 0.000 0.000 0.283 109 L C -2.416 174.460 176.870 0.010 0.000 1.015 109 L CA -1.821 53.011 54.840 -0.013 0.000 0.831 109 L CB 1.248 43.316 42.059 0.014 0.000 1.217 109 L HN 0.360 nan 8.230 nan 0.000 0.420 110 P HA 0.245 nan 4.420 nan 0.000 0.270 110 P C -2.512 174.841 177.300 0.088 0.000 1.242 110 P CA -0.845 62.174 63.100 -0.136 0.000 0.768 110 P CB 0.019 31.393 31.700 -0.542 0.000 0.820 111 P HA 0.008 nan 4.420 nan 0.000 0.272 111 P C -0.286 177.213 177.300 0.331 0.000 1.230 111 P CA -0.078 63.174 63.100 0.254 0.000 0.788 111 P CB 0.927 32.767 31.700 0.234 0.000 0.949 112 D N 1.027 121.561 120.400 0.223 0.000 2.414 112 D HA 0.021 4.661 4.640 0.000 0.000 0.242 112 D C 0.761 177.166 176.300 0.175 0.000 1.129 112 D CA -0.037 54.080 54.000 0.194 0.000 0.885 112 D CB 0.719 41.590 40.800 0.119 0.000 1.198 112 D HN 0.276 nan 8.370 nan 0.000 0.437 113 L N 2.618 123.917 121.223 0.128 0.000 2.607 113 L HA -0.013 4.327 4.340 0.000 0.000 0.228 113 L C 2.342 179.173 176.870 -0.064 0.000 1.123 113 L CA -0.190 54.671 54.840 0.035 0.000 0.890 113 L CB 0.049 42.110 42.059 0.004 0.000 1.103 113 L HN 0.307 nan 8.230 nan 0.000 0.468 114 S N -0.044 115.604 115.700 -0.088 0.000 2.387 114 S HA -0.188 4.282 4.470 0.000 0.000 0.230 114 S C 1.177 175.493 174.600 -0.474 0.000 1.035 114 S CA 1.638 59.665 58.200 -0.289 0.000 1.014 114 S CB -0.237 62.848 63.200 -0.192 0.000 0.836 114 S HN 0.453 nan 8.310 nan 0.000 0.466 115 Y N -0.753 119.529 120.300 -0.029 0.000 2.588 115 Y HA 0.431 4.981 4.550 0.000 0.000 0.247 115 Y C 1.373 177.246 175.900 -0.046 0.000 1.157 115 Y CA -1.184 56.877 58.100 -0.065 0.000 1.215 115 Y CB -0.159 38.271 38.460 -0.050 0.000 1.245 115 Y HN 0.081 nan 8.280 nan 0.000 0.534 116 I N -0.376 120.242 120.570 0.079 0.000 2.236 116 I HA -0.289 3.881 4.170 0.000 0.000 0.249 116 I C 2.035 178.193 176.117 0.068 0.000 1.102 116 I CA 1.488 62.839 61.300 0.084 0.000 1.365 116 I CB -0.300 37.744 38.000 0.073 0.000 1.051 116 I HN 0.062 nan 8.210 nan 0.000 0.420 117 V N 0.280 120.205 119.914 0.017 0.000 2.515 117 V HA -0.226 3.894 4.120 0.000 0.000 0.250 117 V C 2.482 178.575 176.094 -0.002 0.000 1.058 117 V CA 1.877 64.178 62.300 0.002 0.000 1.064 117 V CB -0.645 31.134 31.823 -0.074 0.000 0.675 117 V HN 0.393 nan 8.190 nan 0.000 0.461 118 R N -0.384 120.122 120.500 0.010 0.000 2.246 118 R HA 0.194 4.534 4.340 0.000 0.000 0.199 118 R C 1.865 178.137 176.300 -0.046 0.000 0.984 118 R CA 0.797 56.890 56.100 -0.011 0.000 1.015 118 R CB -0.117 30.201 30.300 0.030 0.000 0.930 118 R HN 0.452 nan 8.270 nan 0.000 0.475 119 A N 0.781 123.596 122.820 -0.009 0.000 2.307 119 A HA 0.150 4.470 4.320 0.000 0.000 0.218 119 A C 0.143 177.684 177.584 -0.072 0.000 1.228 119 A CA 0.096 52.111 52.037 -0.037 0.000 0.857 119 A CB 0.274 19.292 19.000 0.030 0.000 0.897 119 A HN -0.051 nan 8.150 nan 0.000 0.495 120 R N 0.562 121.011 120.500 -0.086 0.000 2.574 120 R HA 0.274 4.615 4.340 0.000 0.000 0.288 120 R C -1.249 174.959 176.300 -0.153 0.000 1.004 120 R CA -0.634 55.389 56.100 -0.129 0.000 0.895 120 R CB 0.609 30.882 30.300 -0.046 0.000 1.191 120 R HN 0.411 nan 8.270 nan 0.000 0.444 121 H N 0.581 119.587 119.070 -0.107 0.000 3.001 121 H HA 0.047 4.603 4.556 0.000 0.000 0.334 121 H C 1.397 176.720 175.328 -0.007 0.000 1.034 121 H CA 2.212 58.228 56.048 -0.053 0.000 1.420 121 H CB 0.875 30.603 29.762 -0.057 0.000 1.405 121 H HN 0.933 nan 8.280 nan 0.000 0.593 122 G N 2.188 111.088 108.800 0.167 0.000 2.234 122 G HA2 -0.290 3.670 3.960 0.000 0.000 0.235 122 G HA3 -0.290 3.670 3.960 0.000 0.000 0.235 122 G C 1.008 176.035 174.900 0.212 0.000 0.997 122 G CA 0.513 45.745 45.100 0.219 0.000 0.623 122 G HN 1.227 nan 8.290 nan 0.000 0.514 123 G N 1.325 110.213 108.800 0.148 0.000 2.672 123 G HA2 -0.288 3.672 3.960 0.000 0.000 0.324 123 G HA3 -0.288 3.672 3.960 0.000 0.000 0.324 123 G C 1.248 176.226 174.900 0.129 0.000 1.286 123 G CA 2.043 47.202 45.100 0.099 0.000 1.004 123 G HN 1.691 nan 8.290 nan 0.000 0.548 124 E N 0.825 121.006 120.200 -0.032 0.000 2.268 124 E HA -0.091 4.259 4.350 0.000 0.000 0.195 124 E C 1.672 178.404 176.600 0.219 0.000 0.995 124 E CA 1.744 58.080 56.400 -0.108 0.000 0.836 124 E CB -0.351 28.922 29.700 -0.712 0.000 0.763 124 E HN 0.574 nan 8.360 nan 0.000 0.491 125 D N 0.526 121.135 120.400 0.348 0.000 2.117 125 D HA -0.146 4.494 4.640 0.000 0.000 0.198 125 D C 1.755 178.293 176.300 0.397 0.000 0.982 125 D CA 1.006 55.342 54.000 0.559 0.000 0.828 125 D CB -0.416 40.674 40.800 0.484 0.000 0.967 125 D HN 0.286 nan 8.370 nan 0.000 0.464 126 Y N 1.706 122.131 120.300 0.209 0.000 2.133 126 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 126 Y C 2.184 178.152 175.900 0.113 0.000 1.134 126 Y CA 1.112 59.299 58.100 0.145 0.000 1.133 126 Y CB -0.518 38.033 38.460 0.152 0.000 0.987 126 Y HN -0.224 nan 8.280 nan 0.000 0.502 127 V N 0.286 120.174 119.914 -0.043 0.000 2.343 127 V HA -0.296 3.824 4.120 0.000 0.000 0.247 127 V C 2.247 178.285 176.094 -0.092 0.000 1.051 127 V CA 2.150 64.359 62.300 -0.152 0.000 1.036 127 V CB -1.144 30.697 31.823 0.031 0.000 0.654 127 V HN 0.514 nan 8.190 nan 0.000 0.451 128 F N 1.231 121.151 119.950 -0.051 0.000 2.134 128 F HA -0.193 4.334 4.527 0.000 0.000 0.299 128 F C 2.593 178.274 175.800 -0.198 0.000 1.097 128 F CA 1.962 59.921 58.000 -0.068 0.000 1.264 128 F CB -0.246 38.741 39.000 -0.023 0.000 1.001 128 F HN 0.069 nan 8.300 nan 0.000 0.479 129 S N 0.546 116.179 115.700 -0.113 0.000 2.382 129 S HA -0.179 4.291 4.470 0.000 0.000 0.228 129 S C 1.856 176.175 174.600 -0.468 0.000 1.027 129 S CA 1.332 59.275 58.200 -0.428 0.000 0.991 129 S CB -0.592 62.062 63.200 -0.909 0.000 0.823 129 S HN 0.404 nan 8.310 nan 0.000 0.469 130 L N 1.662 122.619 121.223 -0.443 0.000 2.005 130 L HA 0.051 4.391 4.340 0.000 0.000 0.207 130 L C 1.992 178.700 176.870 -0.269 0.000 1.072 130 L CA 1.540 56.168 54.840 -0.353 0.000 0.744 130 L CB -0.492 41.261 42.059 -0.510 0.000 0.895 130 L HN 0.255 nan 8.230 nan 0.000 0.433 131 L N -0.783 120.307 121.223 -0.222 0.000 2.042 131 L HA -0.187 4.153 4.340 0.000 0.000 0.210 131 L C 2.104 178.926 176.870 -0.081 0.000 1.076 131 L CA 1.843 56.625 54.840 -0.097 0.000 0.749 131 L CB -1.041 40.924 42.059 -0.158 0.000 0.893 131 L HN 0.534 nan 8.230 nan 0.000 0.432 132 T N -4.467 109.926 114.554 -0.269 0.000 3.122 132 T HA 0.149 4.499 4.350 0.000 0.000 0.250 132 T C 1.264 175.954 174.700 -0.017 0.000 1.067 132 T CA 0.361 62.340 62.100 -0.201 0.000 0.966 132 T CB 0.355 68.944 68.868 -0.464 0.000 1.002 132 T HN 0.288 nan 8.240 nan 0.000 0.542 133 G N -0.146 108.666 108.800 0.021 0.000 3.393 133 G HA2 0.292 4.252 3.960 0.000 0.000 0.255 133 G HA3 0.292 4.252 3.960 0.000 0.000 0.255 133 G C -0.311 174.674 174.900 0.142 0.000 1.097 133 G CA -0.598 44.592 45.100 0.151 0.000 0.780 133 G HN 0.491 nan 8.290 nan 0.000 0.540 134 Y N 0.766 121.130 120.300 0.106 0.000 2.497 134 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 134 Y C 1.230 177.232 175.900 0.170 0.000 1.199 134 Y CA -0.342 57.837 58.100 0.133 0.000 1.425 134 Y CB 0.581 39.093 38.460 0.085 0.000 1.291 134 Y HN 0.337 nan 8.280 nan 0.000 0.562 135 C N 0.642 120.185 119.300 0.405 0.000 3.320 135 C HA 0.498 4.958 4.460 0.000 0.000 0.335 135 C C -0.917 174.250 174.990 0.295 0.000 1.430 135 C CA -1.376 57.824 59.018 0.302 0.000 1.271 135 C CB 1.342 29.232 27.740 0.250 0.000 1.609 135 C HN 0.671 nan 8.230 nan 0.000 0.457 136 E N 1.767 122.045 120.200 0.131 0.000 2.398 136 E HA 0.322 4.672 4.350 0.000 0.000 0.263 136 E C -2.323 174.151 176.600 -0.210 0.000 1.046 136 E CA -0.907 55.506 56.400 0.022 0.000 0.908 136 E CB 0.183 29.877 29.700 -0.010 0.000 0.963 136 E HN 0.514 nan 8.360 nan 0.000 0.431 137 P HA 0.101 nan 4.420 nan 0.000 0.268 137 P C -2.260 174.708 177.300 -0.554 0.000 1.205 137 P CA -0.840 61.822 63.100 -0.730 0.000 0.771 137 P CB -0.106 31.422 31.700 -0.287 0.000 0.858 138 P HA 0.040 nan 4.420 nan 0.000 0.274 138 P C -0.509 176.677 177.300 -0.189 0.000 1.237 138 P CA -0.051 62.862 63.100 -0.312 0.000 0.793 138 P CB 0.211 31.763 31.700 -0.246 0.000 0.977 139 T N 1.265 115.749 114.554 -0.117 0.000 2.849 139 T HA 0.260 4.610 4.350 0.000 0.000 0.289 139 T C 1.415 176.077 174.700 -0.062 0.000 1.010 139 T CA 1.733 63.788 62.100 -0.076 0.000 1.161 139 T CB -0.554 68.284 68.868 -0.051 0.000 0.989 139 T HN 0.847 nan 8.240 nan 0.000 0.523 140 G N 2.175 110.945 108.800 -0.049 0.000 2.213 140 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 140 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 140 G C 0.117 175.002 174.900 -0.026 0.000 0.991 140 G CA -0.178 44.904 45.100 -0.031 0.000 0.629 140 G HN 0.791 nan 8.290 nan 0.000 0.517 141 V N 2.283 122.170 119.914 -0.045 0.000 2.394 141 V HA 0.684 4.804 4.120 0.000 0.000 0.282 141 V C 0.373 176.458 176.094 -0.016 0.000 1.031 141 V CA 0.169 62.457 62.300 -0.020 0.000 0.881 141 V CB 1.558 33.356 31.823 -0.042 0.000 0.982 141 V HN 1.068 nan 8.190 nan 0.000 0.451 142 S N 6.135 121.842 115.700 0.011 0.000 2.659 142 S HA 0.727 5.197 4.470 0.000 0.000 0.312 142 S C -0.953 173.663 174.600 0.028 0.000 1.114 142 S CA -0.774 57.431 58.200 0.008 0.000 1.063 142 S CB 1.024 64.223 63.200 -0.001 0.000 0.996 142 S HN 0.452 nan 8.310 nan 0.000 0.478 143 L N 3.466 124.707 121.223 0.031 0.000 2.357 143 L HA 0.544 4.884 4.340 0.000 0.000 0.273 143 L C 0.856 177.724 176.870 -0.003 0.000 1.080 143 L CA -1.139 53.721 54.840 0.035 0.000 0.803 143 L CB 0.871 42.963 42.059 0.054 0.000 1.174 143 L HN 0.672 nan 8.230 nan 0.000 0.443 144 R N 0.908 121.408 120.500 0.001 0.000 2.738 144 R HA 0.189 4.529 4.340 0.000 0.000 0.268 144 R C -0.315 175.958 176.300 -0.045 0.000 1.062 144 R CA -0.706 55.386 56.100 -0.013 0.000 1.158 144 R CB 0.303 30.604 30.300 0.001 0.000 1.046 144 R HN 0.488 nan 8.270 nan 0.000 0.493 145 E N -0.012 120.159 120.200 -0.049 0.000 2.413 145 E HA 0.029 4.379 4.350 0.000 0.000 0.263 145 E C 0.780 177.334 176.600 -0.077 0.000 1.015 145 E CA 1.134 57.487 56.400 -0.077 0.000 0.916 145 E CB 0.596 30.266 29.700 -0.049 0.000 0.947 145 E HN 0.841 nan 8.360 nan 0.000 0.440 146 G N 2.430 111.152 108.800 -0.129 0.000 2.232 146 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 146 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 146 G C 0.067 174.921 174.900 -0.076 0.000 0.996 146 G CA -0.208 44.857 45.100 -0.059 0.000 0.626 146 G HN 0.379 nan 8.290 nan 0.000 0.509 147 L N 0.226 121.344 121.223 -0.175 0.000 2.331 147 L HA 0.773 5.114 4.340 0.000 0.000 0.275 147 L C -0.255 176.431 176.870 -0.306 0.000 1.022 147 L CA -1.387 53.400 54.840 -0.088 0.000 0.812 147 L CB 1.377 43.443 42.059 0.012 0.000 1.257 147 L HN 0.096 nan 8.230 nan 0.000 0.435 148 Y N 0.625 120.993 120.300 0.113 0.000 2.485 148 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 148 Y C -0.336 175.698 175.900 0.223 0.000 0.998 148 Y CA -0.703 57.512 58.100 0.192 0.000 1.059 148 Y CB 1.799 40.408 38.460 0.249 0.000 1.234 148 Y HN 0.285 nan 8.280 nan 0.000 0.461 149 F N 3.997 124.108 119.950 0.269 0.000 2.438 149 F HA 0.368 4.896 4.527 0.000 0.000 0.356 149 F C -0.185 175.720 175.800 0.176 0.000 1.099 149 F CA -0.043 58.067 58.000 0.184 0.000 1.185 149 F CB 0.389 39.464 39.000 0.125 0.000 1.115 149 F HN 0.484 nan 8.300 nan 0.000 0.526 150 N N 8.185 126.535 118.700 -0.582 0.000 2.571 150 N HA 0.217 4.957 4.740 0.000 0.000 0.286 150 N C -2.277 172.881 175.510 -0.588 0.000 1.138 150 N CA -1.678 51.088 53.050 -0.474 0.000 0.859 150 N CB 2.321 40.483 38.487 -0.541 0.000 1.414 150 N HN 0.256 nan 8.380 nan 0.000 0.529 151 P HA -0.130 nan 4.420 nan 0.000 0.221 151 P C 0.634 177.716 177.300 -0.364 0.000 1.145 151 P CA 1.199 64.053 63.100 -0.410 0.000 0.795 151 P CB 0.202 31.782 31.700 -0.201 0.000 0.775 152 Y N -1.994 118.272 120.300 -0.058 0.000 2.517 152 Y HA 0.185 4.735 4.550 0.000 0.000 0.281 152 Y C 1.388 177.411 175.900 0.205 0.000 1.125 152 Y CA -0.271 57.871 58.100 0.070 0.000 1.283 152 Y CB -0.541 37.953 38.460 0.057 0.000 1.042 152 Y HN -0.155 nan 8.280 nan 0.000 0.547 153 F N 2.751 122.740 119.950 0.065 0.000 2.412 153 F HA 0.371 4.898 4.527 0.000 0.000 0.348 153 F C -2.384 173.432 175.800 0.027 0.000 1.102 153 F CA -3.892 54.169 58.000 0.103 0.000 1.196 153 F CB 0.647 39.646 39.000 -0.002 0.000 1.144 153 F HN -0.219 nan 8.300 nan 0.000 0.541 154 P HA 0.202 nan 4.420 nan 0.000 0.263 154 P C 0.307 177.396 177.300 -0.353 0.000 1.195 154 P CA 1.385 64.220 63.100 -0.442 0.000 0.762 154 P CB 0.529 31.937 31.700 -0.488 0.000 0.799 155 G N 3.258 111.965 108.800 -0.155 0.000 2.199 155 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 155 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 155 G C 0.629 175.530 174.900 0.001 0.000 0.982 155 G CA 0.391 45.460 45.100 -0.052 0.000 0.632 155 G HN 0.484 nan 8.290 nan 0.000 0.529 156 Q N -2.343 117.433 119.800 -0.040 0.000 2.348 156 Q HA -0.177 4.163 4.340 0.000 0.000 0.221 156 Q C 0.716 176.636 176.000 -0.133 0.000 0.735 156 Q CA 2.217 57.893 55.803 -0.212 0.000 1.351 156 Q CB -2.046 26.432 28.738 -0.434 0.000 1.640 156 Q HN 2.262 nan 8.270 nan 0.000 0.667 157 A N 0.323 123.245 122.820 0.171 0.000 2.310 157 A HA 0.739 5.059 4.320 0.000 0.000 0.304 157 A C -0.663 177.054 177.584 0.222 0.000 1.231 157 A CA -0.496 51.647 52.037 0.176 0.000 0.799 157 A CB 0.854 19.954 19.000 0.167 0.000 1.162 157 A HN 0.316 nan 8.150 nan 0.000 0.486 158 I N 2.261 122.834 120.570 0.006 0.000 2.493 158 I HA 0.550 4.720 4.170 0.000 0.000 0.298 158 I C 1.154 177.263 176.117 -0.013 0.000 0.998 158 I CA -0.581 60.510 61.300 -0.348 0.000 1.137 158 I CB 2.197 39.736 38.000 -0.768 0.000 1.310 158 I HN 0.634 nan 8.210 nan 0.000 0.445 159 G N 6.470 115.239 108.800 -0.052 0.000 2.920 159 G HA2 0.026 3.986 3.960 0.000 0.000 0.208 159 G HA3 0.026 3.986 3.960 0.000 0.000 0.208 159 G C 0.416 175.380 174.900 0.107 0.000 1.159 159 G CA -0.146 45.006 45.100 0.088 0.000 0.784 159 G HN 0.528 nan 8.290 nan 0.000 0.535 160 M N 1.791 121.412 119.600 0.036 0.000 2.129 160 M HA 0.697 5.177 4.480 0.000 0.000 0.348 160 M C 0.131 176.270 176.300 -0.268 0.000 1.116 160 M CA -0.696 54.584 55.300 -0.033 0.000 1.022 160 M CB 1.442 34.058 32.600 0.026 0.000 1.599 160 M HN 0.027 nan 8.290 nan 0.000 0.449 161 A N 6.376 128.806 122.820 -0.649 0.000 2.386 161 A HA 0.538 4.858 4.320 0.000 0.000 0.248 161 A C -2.511 174.534 177.584 -0.899 0.000 1.082 161 A CA -1.291 49.907 52.037 -1.399 0.000 0.789 161 A CB -0.630 17.779 19.000 -0.985 0.000 1.025 161 A HN 0.631 nan 8.150 nan 0.000 0.490 162 P HA 0.023 nan 4.420 nan 0.000 0.255 162 P C -1.736 175.330 177.300 -0.389 0.000 1.173 162 P CA -0.366 62.095 63.100 -1.066 0.000 0.780 162 P CB 0.252 31.442 31.700 -0.849 0.000 0.758 163 P HA 0.030 nan 4.420 nan 0.000 0.230 163 P C 0.320 177.548 177.300 -0.119 0.000 1.168 163 P CA 0.871 63.910 63.100 -0.101 0.000 0.793 163 P CB 0.408 32.077 31.700 -0.052 0.000 0.851 164 I N -2.408 118.085 120.570 -0.128 0.000 2.846 164 I HA 0.712 4.883 4.170 0.000 0.000 0.307 164 I C -1.069 174.955 176.117 -0.154 0.000 1.053 164 I CA -1.612 59.516 61.300 -0.287 0.000 1.050 164 I CB 2.160 40.035 38.000 -0.208 0.000 1.239 164 I HN -0.161 nan 8.210 nan 0.000 0.439 165 Y N 0.503 120.756 120.300 -0.077 0.000 2.741 165 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 165 Y C -1.123 174.746 175.900 -0.051 0.000 1.226 165 Y CA -1.581 56.482 58.100 -0.061 0.000 1.072 165 Y CB -0.076 38.343 38.460 -0.068 0.000 1.331 165 Y HN 0.521 nan 8.280 nan 0.000 0.453 166 N N 1.838 120.634 118.700 0.161 0.000 2.293 166 N HA 0.015 4.755 4.740 0.000 0.000 0.253 166 N C -0.181 175.382 175.510 0.089 0.000 1.248 166 N CA 1.452 54.553 53.050 0.085 0.000 0.845 166 N CB -0.024 38.517 38.487 0.089 0.000 1.073 166 N HN 0.885 nan 8.380 nan 0.000 0.464 167 E N -1.475 118.711 120.200 -0.022 0.000 2.791 167 E HA -0.213 4.137 4.350 0.000 0.000 0.271 167 E C 0.627 177.158 176.600 -0.115 0.000 1.044 167 E CA 0.220 56.588 56.400 -0.053 0.000 0.814 167 E CB -1.400 28.309 29.700 0.016 0.000 1.400 167 E HN 0.392 nan 8.360 nan 0.000 0.423 168 V N -0.010 119.710 119.914 -0.323 0.000 2.720 168 V HA -0.014 4.106 4.120 0.000 0.000 0.256 168 V C 0.834 176.728 176.094 -0.333 0.000 1.082 168 V CA 2.123 64.110 62.300 -0.522 0.000 1.101 168 V CB -0.156 31.086 31.823 -0.968 0.000 0.693 168 V HN 0.315 nan 8.190 nan 0.000 0.479 169 L N -2.662 118.355 121.223 -0.344 0.000 2.765 169 L HA 0.691 5.031 4.340 0.000 0.000 0.263 169 L C -1.310 175.325 176.870 -0.392 0.000 1.068 169 L CA -1.022 53.609 54.840 -0.348 0.000 0.903 169 L CB 1.983 43.790 42.059 -0.420 0.000 1.512 169 L HN -0.114 nan 8.230 nan 0.000 0.404 170 E N 0.937 120.943 120.200 -0.323 0.000 2.187 170 E HA 0.499 4.849 4.350 0.000 0.000 0.268 170 E C -1.633 174.825 176.600 -0.237 0.000 0.896 170 E CA -0.651 55.602 56.400 -0.245 0.000 0.766 170 E CB 2.160 31.799 29.700 -0.103 0.000 1.142 170 E HN 0.326 nan 8.360 nan 0.000 0.408 171 F N 2.595 122.535 119.950 -0.017 0.000 2.389 171 F HA 0.003 4.530 4.527 0.000 0.000 0.337 171 F C 1.792 177.596 175.800 0.008 0.000 1.112 171 F CA -0.606 57.391 58.000 -0.004 0.000 1.192 171 F CB 0.618 39.617 39.000 -0.002 0.000 1.185 171 F HN 0.519 nan 8.300 nan 0.000 0.552 172 D N 0.383 120.938 120.400 0.258 0.000 2.218 172 D HA -0.213 4.427 4.640 0.000 0.000 0.204 172 D C 0.864 177.231 176.300 0.111 0.000 0.976 172 D CA 1.473 55.563 54.000 0.150 0.000 0.853 172 D CB -0.625 40.267 40.800 0.154 0.000 0.939 172 D HN 0.602 nan 8.370 nan 0.000 0.481 173 D N -1.440 119.027 120.400 0.111 0.000 2.342 173 D HA 0.209 4.849 4.640 0.000 0.000 0.221 173 D C 1.639 177.978 176.300 0.066 0.000 1.101 173 D CA 0.346 54.380 54.000 0.057 0.000 0.837 173 D CB -0.143 40.660 40.800 0.005 0.000 0.938 173 D HN 0.328 nan 8.370 nan 0.000 0.508 174 G N -0.112 108.754 108.800 0.110 0.000 2.184 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 174 G C 0.488 175.457 174.900 0.115 0.000 0.975 174 G CA 0.452 45.610 45.100 0.098 0.000 0.642 174 G HN 0.458 nan 8.290 nan 0.000 0.536 175 T N 2.821 117.455 114.554 0.134 0.000 2.908 175 T HA 0.378 4.728 4.350 0.000 0.000 0.301 175 T C -1.847 172.984 174.700 0.219 0.000 1.019 175 T CA 0.119 62.287 62.100 0.112 0.000 1.152 175 T CB 0.960 69.808 68.868 -0.034 0.000 0.966 175 T HN 0.126 nan 8.240 nan 0.000 0.540 176 P HA 0.195 nan 4.420 nan 0.000 0.262 176 P C -0.633 176.782 177.300 0.192 0.000 1.199 176 P CA -0.163 63.016 63.100 0.132 0.000 0.763 176 P CB 0.331 32.080 31.700 0.083 0.000 0.790 177 A N 3.294 126.206 122.820 0.153 0.000 3.077 177 A HA 0.260 4.580 4.320 0.000 0.000 0.255 177 A C 0.820 178.438 177.584 0.056 0.000 1.728 177 A CA -0.153 51.949 52.037 0.108 0.000 1.383 177 A CB -1.171 17.731 19.000 -0.164 0.000 1.097 177 A HN 0.530 nan 8.150 nan 0.000 0.634 178 T N -2.097 112.514 114.554 0.095 0.000 2.882 178 T HA 0.311 4.661 4.350 0.000 0.000 0.287 178 T C 1.245 175.976 174.700 0.052 0.000 1.014 178 T CA -0.234 61.905 62.100 0.064 0.000 1.049 178 T CB 0.778 69.689 68.868 0.071 0.000 1.001 178 T HN 0.436 nan 8.240 nan 0.000 0.525 179 M N 1.780 121.397 119.600 0.029 0.000 2.082 179 M HA -0.192 4.288 4.480 0.000 0.000 0.258 179 M C 2.360 178.658 176.300 -0.005 0.000 1.069 179 M CA 2.543 57.840 55.300 -0.005 0.000 1.102 179 M CB -0.537 32.065 32.600 0.004 0.000 1.336 179 M HN 0.930 nan 8.290 nan 0.000 0.404 180 S N -0.565 115.153 115.700 0.030 0.000 2.382 180 S HA -0.241 4.229 4.470 0.000 0.000 0.228 180 S C 1.727 176.436 174.600 0.182 0.000 1.027 180 S CA 1.441 59.688 58.200 0.077 0.000 0.991 180 S CB -0.605 62.687 63.200 0.153 0.000 0.823 180 S HN 0.647 nan 8.310 nan 0.000 0.469 181 Q N 1.459 121.349 119.800 0.149 0.000 2.079 181 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 181 Q C 2.036 178.165 176.000 0.216 0.000 0.974 181 Q CA 1.849 57.752 55.803 0.167 0.000 0.840 181 Q CB -0.776 28.058 28.738 0.161 0.000 0.898 181 Q HN 0.435 nan 8.270 nan 0.000 0.430 182 V N 0.782 120.826 119.914 0.217 0.000 2.343 182 V HA -0.263 3.857 4.120 0.000 0.000 0.247 182 V C 2.289 178.492 176.094 0.182 0.000 1.051 182 V CA 1.761 64.204 62.300 0.238 0.000 1.036 182 V CB -1.258 30.606 31.823 0.068 0.000 0.654 182 V HN 0.536 nan 8.190 nan 0.000 0.451 183 A N -0.157 122.733 122.820 0.118 0.000 1.877 183 A HA -0.232 4.088 4.320 0.000 0.000 0.216 183 A C 2.362 180.187 177.584 0.402 0.000 1.186 183 A CA 1.996 54.095 52.037 0.104 0.000 0.620 183 A CB -0.538 18.284 19.000 -0.296 0.000 0.822 183 A HN 0.390 nan 8.150 nan 0.000 0.443 184 K N 0.054 120.778 120.400 0.540 0.000 2.063 184 K HA -0.205 4.115 4.320 0.000 0.000 0.208 184 K C 1.272 178.108 176.600 0.394 0.000 1.048 184 K CA 2.046 58.630 56.287 0.494 0.000 0.928 184 K CB -0.491 32.138 32.500 0.216 0.000 0.713 184 K HN 0.461 nan 8.250 nan 0.000 0.442 185 D N 0.421 120.976 120.400 0.258 0.000 2.123 185 D HA -0.126 4.514 4.640 0.000 0.000 0.200 185 D C 1.918 178.361 176.300 0.239 0.000 0.976 185 D CA 0.766 54.877 54.000 0.185 0.000 0.831 185 D CB -0.291 40.542 40.800 0.054 0.000 0.974 185 D HN 0.046 nan 8.370 nan 0.000 0.469 186 V N 0.690 120.754 119.914 0.251 0.000 2.490 186 V HA -0.231 3.889 4.120 0.000 0.000 0.250 186 V C 2.352 178.609 176.094 0.272 0.000 1.061 186 V CA 1.480 63.942 62.300 0.270 0.000 1.064 186 V CB -0.341 31.601 31.823 0.198 0.000 0.670 186 V HN 0.254 nan 8.190 nan 0.000 0.461 187 C N -0.411 119.031 119.300 0.237 0.000 2.440 187 C HA -0.108 4.352 4.460 0.000 0.000 0.278 187 C C 2.770 177.744 174.990 -0.026 0.000 1.295 187 C CA 1.640 60.721 59.018 0.106 0.000 1.738 187 C CB -1.332 26.517 27.740 0.182 0.000 1.987 187 C HN 0.662 nan 8.230 nan 0.000 0.492 188 T N 0.723 115.333 114.554 0.093 0.000 2.821 188 T HA -0.135 4.215 4.350 0.000 0.000 0.267 188 T C 1.474 176.185 174.700 0.017 0.000 1.046 188 T CA 1.388 63.492 62.100 0.007 0.000 1.139 188 T CB -0.380 68.567 68.868 0.132 0.000 0.871 188 T HN 0.563 nan 8.240 nan 0.000 0.454 189 F N 1.752 121.722 119.950 0.033 0.000 2.146 189 F HA 0.065 4.592 4.527 0.000 0.000 0.298 189 F C 1.797 177.677 175.800 0.132 0.000 1.096 189 F CA 0.968 59.046 58.000 0.129 0.000 1.275 189 F CB -0.484 38.627 39.000 0.185 0.000 1.008 189 F HN 0.041 nan 8.300 nan 0.000 0.480 190 L N -0.066 121.118 121.223 -0.066 0.000 2.201 190 L HA -0.159 4.181 4.340 0.000 0.000 0.212 190 L C 2.553 179.245 176.870 -0.297 0.000 1.105 190 L CA 1.206 55.909 54.840 -0.228 0.000 0.775 190 L CB -0.577 41.445 42.059 -0.061 0.000 0.913 190 L HN 0.115 nan 8.230 nan 0.000 0.440 191 R N -0.082 120.253 120.500 -0.276 0.000 2.066 191 R HA -0.231 4.109 4.340 0.000 0.000 0.232 191 R C 2.130 178.218 176.300 -0.354 0.000 1.131 191 R CA 1.629 57.530 56.100 -0.331 0.000 0.955 191 R CB -0.764 29.245 30.300 -0.485 0.000 0.851 191 R HN 0.394 nan 8.270 nan 0.000 0.432 192 W N 0.777 121.805 121.300 -0.453 0.000 2.358 192 W HA -0.061 4.599 4.660 0.000 0.000 0.303 192 W C 1.849 178.118 176.519 -0.417 0.000 1.208 192 W CA 2.066 59.169 57.345 -0.404 0.000 1.274 192 W CB -0.575 28.658 29.460 -0.379 0.000 1.138 192 W HN 0.206 nan 8.180 nan 0.000 0.515 193 A N 0.712 123.004 122.820 -0.879 0.000 1.902 193 A HA -0.016 4.305 4.320 0.000 0.000 0.217 193 A C 2.109 179.159 177.584 -0.890 0.000 1.181 193 A CA 2.447 53.825 52.037 -1.099 0.000 0.623 193 A CB -1.438 17.049 19.000 -0.854 0.000 0.818 193 A HN 0.440 nan 8.150 nan 0.000 0.443 194 A N -1.350 121.092 122.820 -0.630 0.000 2.016 194 A HA 0.113 4.434 4.320 0.000 0.000 0.217 194 A C 1.237 178.608 177.584 -0.355 0.000 1.162 194 A CA 1.290 53.042 52.037 -0.476 0.000 0.662 194 A CB -0.069 18.792 19.000 -0.232 0.000 0.812 194 A HN 0.533 nan 8.150 nan 0.000 0.450 195 E N -0.336 119.624 120.200 -0.400 0.000 3.626 195 E HA 0.175 4.525 4.350 0.000 0.000 0.245 195 E C -2.182 174.228 176.600 -0.316 0.000 1.236 195 E CA -1.576 54.669 56.400 -0.258 0.000 1.072 195 E CB 1.060 30.703 29.700 -0.095 0.000 1.309 195 E HN 0.186 nan 8.360 nan 0.000 0.400 196 P HA -0.214 nan 4.420 nan 0.000 0.219 196 P C 0.939 178.211 177.300 -0.046 0.000 1.146 196 P CA 1.049 63.867 63.100 -0.468 0.000 0.808 196 P CB 0.212 31.565 31.700 -0.578 0.000 0.779 197 E N -0.582 119.593 120.200 -0.042 0.000 2.511 197 E HA -0.188 4.162 4.350 0.000 0.000 0.196 197 E C 1.758 178.411 176.600 0.088 0.000 1.066 197 E CA 0.228 56.657 56.400 0.050 0.000 0.871 197 E CB -1.264 28.437 29.700 0.000 0.000 0.863 197 E HN 0.388 nan 8.360 nan 0.000 0.520 198 H N 2.366 121.440 119.070 0.006 0.000 2.267 198 H HA -0.187 4.369 4.556 0.000 0.000 0.291 198 H C 0.710 176.087 175.328 0.082 0.000 1.094 198 H CA 2.558 58.621 56.048 0.025 0.000 1.227 198 H CB 0.178 29.937 29.762 -0.006 0.000 1.351 198 H HN 0.160 nan 8.280 nan 0.000 0.483 199 D N -0.918 119.642 120.400 0.266 0.000 2.144 199 D HA -0.109 4.531 4.640 0.000 0.000 0.200 199 D C 2.280 178.671 176.300 0.150 0.000 0.978 199 D CA 1.012 55.139 54.000 0.211 0.000 0.833 199 D CB -0.684 40.291 40.800 0.291 0.000 0.961 199 D HN 0.626 nan 8.370 nan 0.000 0.470 200 H N 0.712 119.807 119.070 0.042 0.000 2.389 200 H HA -0.052 4.505 4.556 0.000 0.000 0.299 200 H C 2.198 177.514 175.328 -0.020 0.000 1.081 200 H CA 0.979 57.036 56.048 0.015 0.000 1.345 200 H CB 0.388 30.165 29.762 0.025 0.000 1.393 200 H HN 0.082 nan 8.280 nan 0.000 0.520 201 R N 0.813 121.306 120.500 -0.011 0.000 2.115 201 R HA -0.069 4.271 4.340 0.000 0.000 0.230 201 R C 1.882 178.131 176.300 -0.084 0.000 1.111 201 R CA 1.390 57.426 56.100 -0.107 0.000 0.976 201 R CB -0.175 30.058 30.300 -0.112 0.000 0.870 201 R HN 0.214 nan 8.270 nan 0.000 0.445 202 K N 0.561 120.911 120.400 -0.083 0.000 2.103 202 K HA -0.068 4.252 4.320 0.000 0.000 0.204 202 K C 2.311 178.906 176.600 -0.008 0.000 1.052 202 K CA 1.184 57.433 56.287 -0.064 0.000 0.945 202 K CB -0.135 32.310 32.500 -0.091 0.000 0.722 202 K HN 0.197 nan 8.250 nan 0.000 0.443 203 R N 1.061 121.584 120.500 0.038 0.000 2.075 203 R HA -0.047 4.293 4.340 0.000 0.000 0.232 203 R C 2.155 178.481 176.300 0.042 0.000 1.126 203 R CA 1.258 57.397 56.100 0.064 0.000 0.963 203 R CB -0.049 30.328 30.300 0.128 0.000 0.858 203 R HN 0.146 nan 8.270 nan 0.000 0.435 204 M N -0.392 119.217 119.600 0.015 0.000 2.132 204 M HA -0.050 4.430 4.480 0.000 0.000 0.263 204 M C 2.272 178.552 176.300 -0.034 0.000 1.065 204 M CA 1.720 56.999 55.300 -0.035 0.000 1.122 204 M CB -0.319 32.200 32.600 -0.135 0.000 1.365 204 M HN 0.404 nan 8.290 nan 0.000 0.411 205 G N 0.498 109.275 108.800 -0.038 0.000 2.432 205 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 205 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 205 G C 1.394 176.284 174.900 -0.018 0.000 1.135 205 G CA 0.633 45.714 45.100 -0.033 0.000 0.767 205 G HN 0.361 nan 8.290 nan 0.000 0.550 206 L N 0.495 121.714 121.223 -0.007 0.000 2.046 206 L HA 0.091 4.431 4.340 0.000 0.000 0.208 206 L C 2.615 179.485 176.870 -0.000 0.000 1.077 206 L CA 1.984 56.824 54.840 0.000 0.000 0.747 206 L CB -0.491 41.573 42.059 0.009 0.000 0.896 206 L HN 0.124 nan 8.230 nan 0.000 0.432 207 K N -1.048 119.353 120.400 0.001 0.000 2.097 207 K HA -0.155 4.165 4.320 0.000 0.000 0.205 207 K C 2.102 178.699 176.600 -0.005 0.000 1.050 207 K CA 1.528 57.816 56.287 0.001 0.000 0.938 207 K CB -0.339 32.164 32.500 0.006 0.000 0.718 207 K HN 0.366 nan 8.250 nan 0.000 0.442 208 M N 1.317 120.909 119.600 -0.013 0.000 2.117 208 M HA -0.137 4.343 4.480 0.000 0.000 0.262 208 M C 1.867 178.159 176.300 -0.013 0.000 1.065 208 M CA 1.633 56.924 55.300 -0.016 0.000 1.114 208 M CB -0.376 32.209 32.600 -0.025 0.000 1.361 208 M HN 0.144 nan 8.290 nan 0.000 0.408 209 L N 0.032 121.247 121.223 -0.012 0.000 2.083 209 L HA -0.244 4.096 4.340 0.000 0.000 0.209 209 L C 2.481 179.346 176.870 -0.007 0.000 1.083 209 L CA 1.001 55.834 54.840 -0.011 0.000 0.752 209 L CB -0.701 41.352 42.059 -0.009 0.000 0.899 209 L HN 0.333 nan 8.230 nan 0.000 0.433 210 L N -1.394 119.827 121.223 -0.004 0.000 2.027 210 L HA -0.204 4.136 4.340 0.000 0.000 0.206 210 L C 2.723 179.592 176.870 -0.000 0.000 1.074 210 L CA 0.868 55.707 54.840 -0.001 0.000 0.745 210 L CB -0.371 41.689 42.059 0.002 0.000 0.898 210 L HN 0.288 nan 8.230 nan 0.000 0.433 211 M N -1.079 118.520 119.600 -0.002 0.000 2.117 211 M HA -0.185 4.295 4.480 0.000 0.000 0.262 211 M C 2.323 178.623 176.300 -0.001 0.000 1.065 211 M CA 1.710 57.010 55.300 -0.001 0.000 1.114 211 M CB -0.787 31.812 32.600 -0.002 0.000 1.361 211 M HN 0.240 nan 8.290 nan 0.000 0.408 212 M N -0.648 118.949 119.600 -0.005 0.000 2.229 212 M HA -0.033 4.447 4.480 0.000 0.000 0.264 212 M C 2.234 178.531 176.300 -0.006 0.000 1.063 212 M CA 1.410 56.705 55.300 -0.008 0.000 1.114 212 M CB -1.858 30.734 32.600 -0.014 0.000 1.387 212 M HN 0.351 nan 8.290 nan 0.000 0.420 213 G N -0.117 108.681 108.800 -0.004 0.000 2.448 213 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 213 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 213 G C 1.542 176.445 174.900 0.006 0.000 1.127 213 G CA 0.592 45.691 45.100 -0.001 0.000 0.766 213 G HN 0.386 nan 8.290 nan 0.000 0.552 214 L N -0.185 121.042 121.223 0.007 0.000 2.185 214 L HA 0.382 4.722 4.340 0.000 0.000 0.198 214 L C 2.609 179.489 176.870 0.016 0.000 1.079 214 L CA 0.984 55.831 54.840 0.011 0.000 0.780 214 L CB -0.456 41.608 42.059 0.009 0.000 0.955 214 L HN 0.125 nan 8.230 nan 0.000 0.462 215 L N -0.852 120.379 121.223 0.013 0.000 2.083 215 L HA -0.200 4.141 4.340 0.000 0.000 0.209 215 L C 2.491 179.378 176.870 0.027 0.000 1.083 215 L CA 1.107 55.958 54.840 0.018 0.000 0.752 215 L CB -0.558 41.508 42.059 0.012 0.000 0.899 215 L HN 0.306 nan 8.230 nan 0.000 0.433 216 L N -0.032 121.201 121.223 0.018 0.000 2.017 216 L HA -0.131 4.209 4.340 0.000 0.000 0.208 216 L C -0.069 176.836 176.870 0.059 0.000 1.073 216 L CA 1.404 56.254 54.840 0.016 0.000 0.745 216 L CB -1.685 40.362 42.059 -0.021 0.000 0.894 216 L HN 0.253 nan 8.230 nan 0.000 0.432 217 P HA -0.128 nan 4.420 nan 0.000 0.222 217 P C 1.895 179.278 177.300 0.138 0.000 1.153 217 P CA 1.268 64.448 63.100 0.134 0.000 0.798 217 P CB 0.159 31.915 31.700 0.093 0.000 0.796 218 L N -0.598 120.674 121.223 0.081 0.000 2.027 218 L HA -0.110 4.230 4.340 0.000 0.000 0.206 218 L C 2.704 179.616 176.870 0.071 0.000 1.074 218 L CA 1.250 56.124 54.840 0.057 0.000 0.745 218 L CB -1.132 40.946 42.059 0.032 0.000 0.898 218 L HN -0.181 nan 8.230 nan 0.000 0.433 219 V N -0.988 118.977 119.914 0.084 0.000 2.407 219 V HA -0.320 3.800 4.120 0.000 0.000 0.248 219 V C 2.247 178.432 176.094 0.151 0.000 1.055 219 V CA 1.653 64.009 62.300 0.094 0.000 1.049 219 V CB -0.673 31.197 31.823 0.079 0.000 0.662 219 V HN 0.400 nan 8.190 nan 0.000 0.455 220 Y N 1.545 121.854 120.300 0.015 0.000 2.224 220 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 220 Y C 2.354 178.274 175.900 0.032 0.000 1.146 220 Y CA 1.149 59.256 58.100 0.012 0.000 1.182 220 Y CB -0.723 37.735 38.460 -0.003 0.000 0.983 220 Y HN 0.167 nan 8.280 nan 0.000 0.524 221 A N 0.022 122.854 122.820 0.019 0.000 1.933 221 A HA -0.198 4.122 4.320 0.000 0.000 0.218 221 A C 2.363 179.945 177.584 -0.004 0.000 1.175 221 A CA 1.906 53.905 52.037 -0.063 0.000 0.628 221 A CB -0.756 18.236 19.000 -0.012 0.000 0.814 221 A HN 0.548 nan 8.150 nan 0.000 0.444 222 M N -0.869 118.754 119.600 0.039 0.000 2.175 222 M HA -0.126 4.354 4.480 0.000 0.000 0.264 222 M C 2.309 178.697 176.300 0.146 0.000 1.063 222 M CA 1.549 56.894 55.300 0.075 0.000 1.119 222 M CB -0.188 32.449 32.600 0.062 0.000 1.377 222 M HN 0.325 nan 8.290 nan 0.000 0.415 223 K N 0.692 121.169 120.400 0.128 0.000 2.026 223 K HA -0.136 4.184 4.320 0.000 0.000 0.208 223 K C 1.934 178.651 176.600 0.196 0.000 1.048 223 K CA 1.438 57.840 56.287 0.191 0.000 0.929 223 K CB -0.122 32.460 32.500 0.137 0.000 0.713 223 K HN 0.252 nan 8.250 nan 0.000 0.439 224 R N -0.229 120.268 120.500 -0.004 0.000 2.115 224 R HA -0.142 4.198 4.340 0.000 0.000 0.230 224 R C 2.322 178.677 176.300 0.092 0.000 1.111 224 R CA 1.432 57.517 56.100 -0.026 0.000 0.976 224 R CB -0.972 29.183 30.300 -0.240 0.000 0.870 224 R HN 0.502 nan 8.270 nan 0.000 0.445 225 H N 1.653 120.731 119.070 0.013 0.000 2.267 225 H HA -0.063 4.493 4.556 0.000 0.000 0.297 225 H C 1.883 177.235 175.328 0.040 0.000 1.080 225 H CA 1.842 57.900 56.048 0.017 0.000 1.278 225 H CB 0.193 29.959 29.762 0.007 0.000 1.365 225 H HN -0.152 nan 8.280 nan 0.000 0.489 226 K N -0.032 120.412 120.400 0.073 0.000 2.032 226 K HA -0.186 4.135 4.320 0.000 0.000 0.209 226 K C 2.212 178.753 176.600 -0.098 0.000 1.048 226 K CA 1.473 57.732 56.287 -0.046 0.000 0.927 226 K CB -0.856 31.668 32.500 0.040 0.000 0.712 226 K HN 0.475 nan 8.250 nan 0.000 0.441 227 W N 1.891 123.157 121.300 -0.057 0.000 2.525 227 W HA -0.122 4.538 4.660 0.000 0.000 0.259 227 W C 2.430 178.909 176.519 -0.066 0.000 1.253 227 W CA 1.451 58.767 57.345 -0.049 0.000 1.262 227 W CB -0.500 28.943 29.460 -0.029 0.000 1.122 227 W HN 0.184 nan 8.180 nan 0.000 0.607 228 S N -0.575 115.170 115.700 0.074 0.000 2.400 228 S HA -0.222 4.248 4.470 0.000 0.000 0.232 228 S C 1.787 176.372 174.600 -0.025 0.000 1.025 228 S CA 1.520 59.728 58.200 0.013 0.000 0.993 228 S CB -1.113 62.062 63.200 -0.043 0.000 0.808 228 S HN 0.091 nan 8.310 nan 0.000 0.478 229 V N 1.899 121.764 119.914 -0.082 0.000 2.332 229 V HA -0.152 3.969 4.120 0.000 0.000 0.248 229 V C 2.488 178.542 176.094 -0.066 0.000 1.055 229 V CA 2.003 64.246 62.300 -0.095 0.000 1.038 229 V CB -0.740 30.997 31.823 -0.144 0.000 0.651 229 V HN 0.510 nan 8.190 nan 0.000 0.450 230 L N -1.219 119.970 121.223 -0.057 0.000 2.202 230 L HA 0.028 4.368 4.340 0.000 0.000 0.205 230 L C 2.535 179.443 176.870 0.062 0.000 1.083 230 L CA 0.714 55.545 54.840 -0.015 0.000 0.790 230 L CB -0.519 41.509 42.059 -0.051 0.000 0.942 230 L HN 0.145 nan 8.230 nan 0.000 0.452 231 K N 0.385 120.851 120.400 0.109 0.000 2.209 231 K HA -0.077 4.244 4.320 0.000 0.000 0.204 231 K C 1.987 178.617 176.600 0.050 0.000 1.048 231 K CA 1.530 57.877 56.287 0.100 0.000 0.940 231 K CB -0.227 32.339 32.500 0.111 0.000 0.729 231 K HN 0.387 nan 8.250 nan 0.000 0.451 232 S N 0.417 116.134 115.700 0.028 0.000 2.539 232 S HA 0.047 4.517 4.470 0.000 0.000 0.221 232 S C 0.643 175.247 174.600 0.007 0.000 0.987 232 S CA -0.738 57.470 58.200 0.014 0.000 0.929 232 S CB -0.017 63.185 63.200 0.004 0.000 0.832 232 S HN 0.266 nan 8.310 nan 0.000 0.492 233 R N 1.454 121.958 120.500 0.006 0.000 2.734 233 R HA 0.345 4.685 4.340 0.000 0.000 0.266 233 R C -0.969 175.334 176.300 0.006 0.000 1.044 233 R CA -0.098 56.002 56.100 -0.001 0.000 1.128 233 R CB 0.212 30.508 30.300 -0.007 0.000 1.010 233 R HN 0.112 nan 8.270 nan 0.000 0.461 234 K N 2.819 123.222 120.400 0.005 0.000 2.324 234 K HA 0.424 4.744 4.320 0.000 0.000 0.253 234 K C -0.864 175.743 176.600 0.012 0.000 0.932 234 K CA -0.660 55.633 56.287 0.010 0.000 0.799 234 K CB 2.068 34.573 32.500 0.009 0.000 1.154 234 K HN 0.411 nan 8.250 nan 0.000 0.425 235 L N 1.621 122.854 121.223 0.018 0.000 2.330 235 L HA 0.840 5.180 4.340 0.000 0.000 0.271 235 L C -0.543 176.352 176.870 0.041 0.000 1.013 235 L CA -0.983 53.872 54.840 0.025 0.000 0.816 235 L CB 1.935 44.006 42.059 0.020 0.000 1.287 235 L HN 0.726 nan 8.230 nan 0.000 0.435 236 A N 1.471 124.326 122.820 0.060 0.000 2.488 236 A HA 0.590 4.910 4.320 0.000 0.000 0.298 236 A C -2.064 175.609 177.584 0.148 0.000 1.044 236 A CA -0.387 51.700 52.037 0.082 0.000 0.693 236 A CB 1.355 20.385 19.000 0.049 0.000 1.272 236 A HN 0.525 nan 8.150 nan 0.000 0.402 237 Y N 2.873 123.172 120.300 -0.001 0.000 2.328 237 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 237 Y C 0.011 175.910 175.900 -0.001 0.000 0.966 237 Y CA -1.345 56.754 58.100 -0.001 0.000 1.136 237 Y CB 1.185 39.645 38.460 -0.000 0.000 1.170 237 Y HN 0.599 nan 8.280 nan 0.000 0.470 238 R N 7.382 127.761 120.500 -0.201 0.000 2.748 238 R HA 0.276 4.616 4.340 0.000 0.000 0.283 238 R C -2.649 173.449 176.300 -0.336 0.000 1.507 238 R CA -1.437 54.512 56.100 -0.251 0.000 1.666 238 R CB 0.340 30.581 30.300 -0.097 0.000 1.237 238 R HN 0.573 nan 8.270 nan 0.000 0.633 239 P HA 0.219 nan 4.420 nan 0.000 0.272 239 P C -2.361 174.816 177.300 -0.205 0.000 1.230 239 P CA -0.982 61.880 63.100 -0.397 0.000 0.788 239 P CB 0.269 31.650 31.700 -0.532 0.000 0.949 240 P HA 0.229 nan 4.420 nan 0.000 0.275 240 P C -1.289 175.969 177.300 -0.069 0.000 1.227 240 P CA -0.130 62.925 63.100 -0.075 0.000 0.781 240 P CB 1.462 33.135 31.700 -0.045 0.000 0.906 241 K N 0.000 120.365 120.400 -0.058 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 241 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543