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 2po1_1_A DATA FIRST_RESID 9 DATA SEQUENCE KLIDENGRRI DGRKKYELRP IKMEVGVLKN ANGSAYIEWG KNKIIAAVYG DATA SEQUENCE PRELHPKHLQ RPDRAILRVR YNMAPFSVEE RKKPGPDRRS IEISKVIKGA DATA SEQUENCE LEPALILEMF PRTAIDVFIE VLQADAGTRV AGITAASLAL ADAGIPMRDL DATA SEQUENCE VAACAAGKIE GEIVLDLNKE EDNYGEADVP VAIMPLKNDI TLLQMDGYLT DATA SEQUENCE KDEFIEAVKL AIKGAKAVYQ KQREALKEKY LKIAQE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.591 176.600 -0.014 0.000 0.988 9 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 9 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 10 L N 4.653 125.879 121.223 0.004 0.000 2.264 10 L HA 0.387 4.725 4.340 -0.003 0.000 0.289 10 L C 1.680 178.570 176.870 0.032 0.000 1.044 10 L CA -0.831 54.018 54.840 0.014 0.000 0.807 10 L CB 1.151 43.215 42.059 0.008 0.000 1.192 10 L HN 0.741 nan 8.230 nan 0.000 0.425 11 I N -1.844 118.757 120.570 0.051 0.000 2.676 11 I HA 0.015 4.183 4.170 -0.003 0.000 0.259 11 I C -0.216 175.919 176.117 0.031 0.000 1.194 11 I CA 0.847 62.184 61.300 0.061 0.000 1.473 11 I CB -0.205 37.852 38.000 0.096 0.000 1.096 11 I HN 0.491 nan 8.210 nan 0.000 0.443 12 D N 1.942 122.354 120.400 0.019 0.000 2.453 12 D HA 0.299 4.937 4.640 -0.003 0.000 0.238 12 D C 0.303 176.603 176.300 0.001 0.000 1.088 12 D CA -0.234 53.767 54.000 0.001 0.000 0.854 12 D CB 1.938 42.736 40.800 -0.005 0.000 1.076 12 D HN 0.222 nan 8.370 nan 0.000 0.533 13 E N 1.298 121.498 120.200 -0.002 0.000 2.546 13 E HA 0.133 4.481 4.350 -0.003 0.000 0.307 13 E C 0.320 176.916 176.600 -0.006 0.000 0.688 13 E CA 0.132 56.531 56.400 -0.001 0.000 1.855 13 E CB 0.383 30.082 29.700 -0.000 0.000 1.494 13 E HN 0.092 nan 8.360 nan 0.000 0.550 14 N N -0.518 118.177 118.700 -0.008 0.000 2.751 14 N HA 0.191 4.929 4.740 -0.003 0.000 0.234 14 N C -1.485 174.018 175.510 -0.011 0.000 1.403 14 N CA 0.032 53.077 53.050 -0.008 0.000 0.747 14 N CB 1.360 39.846 38.487 -0.003 0.000 1.326 14 N HN 0.310 nan 8.380 nan 0.000 0.532 15 G N 1.836 110.625 108.800 -0.019 0.000 4.699 15 G HA2 0.238 4.196 3.960 -0.003 0.000 0.308 15 G HA3 0.238 4.196 3.960 -0.003 0.000 0.308 15 G C 0.167 175.040 174.900 -0.045 0.000 1.399 15 G CA -0.304 44.777 45.100 -0.032 0.000 1.221 15 G HN 0.085 nan 8.290 nan 0.000 0.596 16 R N 0.479 120.963 120.500 -0.028 0.000 2.604 16 R HA 0.526 4.864 4.340 -0.003 0.000 0.287 16 R C 0.112 176.402 176.300 -0.017 0.000 0.970 16 R CA -0.674 55.410 56.100 -0.026 0.000 0.946 16 R CB 1.911 32.203 30.300 -0.014 0.000 1.127 16 R HN 0.277 nan 8.270 nan 0.000 0.473 17 R N 0.743 121.234 120.500 -0.015 0.000 2.549 17 R HA 0.331 4.669 4.340 -0.003 0.000 0.259 17 R C 1.721 178.027 176.300 0.011 0.000 1.095 17 R CA -0.675 55.424 56.100 -0.002 0.000 1.148 17 R CB 0.657 30.954 30.300 -0.004 0.000 1.181 17 R HN 0.476 nan 8.270 nan 0.000 0.571 18 I N 1.127 121.710 120.570 0.022 0.000 2.335 18 I HA -0.293 3.875 4.170 -0.003 0.000 0.251 18 I C 1.376 177.508 176.117 0.024 0.000 1.129 18 I CA 1.591 62.909 61.300 0.028 0.000 1.402 18 I CB -0.203 37.823 38.000 0.043 0.000 1.069 18 I HN 0.635 nan 8.210 nan 0.000 0.424 19 D N -0.229 120.185 120.400 0.023 0.000 2.328 19 D HA 0.101 4.739 4.640 -0.003 0.000 0.221 19 D C 1.490 177.799 176.300 0.016 0.000 1.072 19 D CA 0.656 54.670 54.000 0.022 0.000 0.850 19 D CB 0.030 40.847 40.800 0.029 0.000 0.922 19 D HN 0.319 nan 8.370 nan 0.000 0.516 20 G N 0.435 109.242 108.800 0.011 0.000 2.176 20 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.253 20 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.253 20 G C 0.280 175.179 174.900 -0.001 0.000 0.979 20 G CA -0.137 44.965 45.100 0.004 0.000 0.641 20 G HN 0.451 nan 8.290 nan 0.000 0.530 21 R N 0.985 121.486 120.500 0.001 0.000 2.643 21 R HA 0.455 4.793 4.340 -0.003 0.000 0.270 21 R C 1.023 177.305 176.300 -0.030 0.000 1.061 21 R CA 0.120 56.217 56.100 -0.005 0.000 1.107 21 R CB 0.580 30.886 30.300 0.009 0.000 0.999 21 R HN 0.355 nan 8.270 nan 0.000 0.460 22 K N 2.008 122.382 120.400 -0.044 0.000 2.118 22 K HA 0.068 4.386 4.320 -0.003 0.000 0.240 22 K C 0.808 177.303 176.600 -0.176 0.000 1.035 22 K CA -0.494 55.735 56.287 -0.096 0.000 0.899 22 K CB 0.500 32.954 32.500 -0.077 0.000 1.085 22 K HN 0.412 nan 8.250 nan 0.000 0.498 23 K N 0.275 120.454 120.400 -0.369 0.000 2.152 23 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 23 K C 0.646 176.890 176.600 -0.593 0.000 1.048 23 K CA 1.628 57.553 56.287 -0.603 0.000 0.933 23 K CB -0.073 31.858 32.500 -0.948 0.000 0.721 23 K HN 0.427 nan 8.250 nan 0.000 0.447 24 Y N 0.412 120.726 120.300 0.022 0.000 2.720 24 Y HA 0.303 4.851 4.550 -0.002 0.000 0.268 24 Y C -0.263 175.650 175.900 0.021 0.000 1.142 24 Y CA -0.962 57.151 58.100 0.022 0.000 1.193 24 Y CB -0.012 38.456 38.460 0.014 0.000 1.176 24 Y HN -0.022 nan 8.280 nan 0.000 0.542 25 E N 1.012 121.260 120.200 0.081 0.000 2.204 25 E HA 0.538 4.886 4.350 -0.003 0.000 0.276 25 E C -0.957 175.683 176.600 0.066 0.000 0.974 25 E CA -0.517 55.919 56.400 0.060 0.000 0.815 25 E CB 1.050 30.764 29.700 0.022 0.000 1.119 25 E HN 0.244 nan 8.360 nan 0.000 0.393 26 L N 3.290 124.539 121.223 0.044 0.000 2.399 26 L HA 0.459 4.797 4.340 -0.003 0.000 0.265 26 L C 0.919 177.802 176.870 0.022 0.000 1.089 26 L CA -0.705 54.160 54.840 0.043 0.000 0.802 26 L CB 0.953 42.974 42.059 -0.062 0.000 1.180 26 L HN 0.550 nan 8.230 nan 0.000 0.454 27 R N 1.078 121.624 120.500 0.077 0.000 2.801 27 R HA 0.204 4.542 4.340 -0.003 0.000 0.273 27 R C -2.262 174.004 176.300 -0.057 0.000 1.080 27 R CA -1.376 54.765 56.100 0.068 0.000 1.197 27 R CB -0.049 30.384 30.300 0.222 0.000 1.109 27 R HN 0.322 nan 8.270 nan 0.000 0.535 28 P HA 0.092 nan 4.420 nan 0.000 0.271 28 P C -0.809 176.407 177.300 -0.139 0.000 1.220 28 P CA 0.510 63.564 63.100 -0.077 0.000 0.768 28 P CB 0.465 32.151 31.700 -0.024 0.000 0.848 29 I N 3.476 123.913 120.570 -0.222 0.000 2.466 29 I HA 0.387 4.555 4.170 -0.003 0.000 0.289 29 I C 0.136 176.149 176.117 -0.173 0.000 1.026 29 I CA -0.706 60.417 61.300 -0.294 0.000 1.078 29 I CB 1.994 39.645 38.000 -0.580 0.000 1.249 29 I HN 0.108 nan 8.210 nan 0.000 0.429 30 K N 7.793 128.123 120.400 -0.118 0.000 2.378 30 K HA 0.787 5.105 4.320 -0.003 0.000 0.252 30 K C -0.994 175.551 176.600 -0.091 0.000 0.931 30 K CA -0.693 55.547 56.287 -0.079 0.000 0.794 30 K CB 2.564 35.048 32.500 -0.028 0.000 1.181 30 K HN 0.591 nan 8.250 nan 0.000 0.425 31 M N -0.066 119.498 119.600 -0.060 0.000 2.484 31 M HA 0.571 5.049 4.480 -0.003 0.000 0.289 31 M C -1.408 174.894 176.300 0.003 0.000 1.206 31 M CA -0.770 54.505 55.300 -0.042 0.000 0.892 31 M CB 2.645 35.221 32.600 -0.040 0.000 1.712 31 M HN 0.550 nan 8.290 nan 0.000 0.462 32 E N 1.443 121.670 120.200 0.045 0.000 2.343 32 E HA 0.682 5.030 4.350 -0.003 0.000 0.278 32 E C -2.142 174.489 176.600 0.052 0.000 0.910 32 E CA -0.771 55.662 56.400 0.054 0.000 0.757 32 E CB 3.632 33.401 29.700 0.116 0.000 1.218 32 E HN 0.654 nan 8.360 nan 0.000 0.435 33 V N 1.851 121.767 119.914 0.003 0.000 2.667 33 V HA 0.670 4.788 4.120 -0.003 0.000 0.308 33 V C 0.237 176.317 176.094 -0.023 0.000 1.048 33 V CA 0.578 62.868 62.300 -0.016 0.000 0.928 33 V CB 1.687 33.470 31.823 -0.067 0.000 1.004 33 V HN 0.971 nan 8.190 nan 0.000 0.444 34 G N 3.244 112.032 108.800 -0.020 0.000 2.470 34 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.286 34 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.286 34 G C 0.021 174.912 174.900 -0.016 0.000 1.115 34 G CA 0.308 45.390 45.100 -0.030 0.000 1.122 34 G HN 1.654 nan 8.290 nan 0.000 0.522 35 V N -2.464 117.449 119.914 -0.002 0.000 3.556 35 V HA 0.652 4.770 4.120 -0.003 0.000 0.287 35 V C 0.893 176.977 176.094 -0.017 0.000 1.422 35 V CA 0.206 62.502 62.300 -0.007 0.000 1.038 35 V CB 0.197 32.027 31.823 0.012 0.000 0.850 35 V HN 0.462 nan 8.190 nan 0.000 0.437 36 L N 0.790 122.005 121.223 -0.013 0.000 2.354 36 L HA 0.554 4.892 4.340 -0.003 0.000 0.269 36 L C 0.975 177.829 176.870 -0.025 0.000 1.005 36 L CA -0.478 54.355 54.840 -0.012 0.000 0.819 36 L CB 2.473 44.534 42.059 0.003 0.000 1.311 36 L HN 0.021 nan 8.230 nan 0.000 0.423 37 K N 1.274 121.665 120.400 -0.016 0.000 2.128 37 K HA 0.036 4.354 4.320 -0.003 0.000 0.202 37 K C 1.252 177.841 176.600 -0.018 0.000 1.050 37 K CA 0.612 56.889 56.287 -0.017 0.000 0.966 37 K CB 0.279 32.775 32.500 -0.006 0.000 0.759 37 K HN 0.590 nan 8.250 nan 0.000 0.454 38 N N 1.117 119.821 118.700 0.007 0.000 2.135 38 N HA -0.051 4.687 4.740 -0.003 0.000 0.186 38 N C 0.448 175.899 175.510 -0.097 0.000 1.027 38 N CA 0.899 53.975 53.050 0.044 0.000 0.849 38 N CB -0.253 38.323 38.487 0.148 0.000 1.002 38 N HN 0.231 nan 8.380 nan 0.000 0.425 39 A N 1.191 123.876 122.820 -0.225 0.000 2.483 39 A HA 0.064 4.382 4.320 -0.003 0.000 0.238 39 A C 0.978 178.274 177.584 -0.480 0.000 1.070 39 A CA -0.102 51.505 52.037 -0.716 0.000 0.770 39 A CB -0.027 18.743 19.000 -0.383 0.000 1.008 39 A HN 0.330 nan 8.150 nan 0.000 0.497 40 N N 0.276 118.637 118.700 -0.565 0.000 2.309 40 N HA 0.174 4.912 4.740 -0.003 0.000 0.182 40 N C 0.675 176.079 175.510 -0.175 0.000 1.018 40 N CA 1.357 54.247 53.050 -0.266 0.000 0.876 40 N CB 0.105 38.467 38.487 -0.209 0.000 0.972 40 N HN 0.834 nan 8.380 nan 0.000 0.434 41 G N -1.168 107.526 108.800 -0.176 0.000 2.718 41 G HA2 0.568 4.526 3.960 -0.003 0.000 0.295 41 G HA3 0.568 4.526 3.960 -0.003 0.000 0.295 41 G C -1.500 173.360 174.900 -0.066 0.000 1.421 41 G CA -0.512 44.532 45.100 -0.094 0.000 0.902 41 G HN 0.104 nan 8.290 nan 0.000 0.501 42 S N -1.143 114.540 115.700 -0.029 0.000 2.547 42 S HA 0.925 5.393 4.470 -0.003 0.000 0.270 42 S C -0.705 173.916 174.600 0.035 0.000 1.150 42 S CA -0.149 58.059 58.200 0.014 0.000 0.850 42 S CB 1.734 64.942 63.200 0.013 0.000 1.118 42 S HN 2.382 nan 8.310 nan 0.000 0.461 43 A N 1.080 123.946 122.820 0.077 0.000 2.549 43 A HA 0.798 5.116 4.320 -0.003 0.000 0.297 43 A C -1.968 175.722 177.584 0.176 0.000 1.061 43 A CA -0.695 51.399 52.037 0.095 0.000 0.690 43 A CB 1.387 20.427 19.000 0.066 0.000 1.287 43 A HN 1.521 nan 8.150 nan 0.000 0.402 44 Y N 1.273 121.594 120.300 0.034 0.000 2.409 44 Y HA 0.770 5.318 4.550 -0.003 0.000 0.343 44 Y C -1.055 174.882 175.900 0.061 0.000 0.973 44 Y CA -1.264 56.865 58.100 0.048 0.000 1.064 44 Y CB 1.449 39.930 38.460 0.035 0.000 1.207 44 Y HN 0.774 nan 8.280 nan 0.000 0.452 45 I N 5.300 125.512 120.570 -0.597 0.000 2.582 45 I HA 0.416 4.584 4.170 -0.003 0.000 0.292 45 I C -1.467 174.294 176.117 -0.592 0.000 1.066 45 I CA -0.538 60.504 61.300 -0.429 0.000 1.053 45 I CB 1.668 39.640 38.000 -0.047 0.000 1.241 45 I HN 0.733 nan 8.210 nan 0.000 0.421 46 E N 7.430 127.412 120.200 -0.364 0.000 2.145 46 E HA 0.201 4.549 4.350 -0.003 0.000 0.262 46 E C -1.867 174.760 176.600 0.044 0.000 0.883 46 E CA -0.556 55.756 56.400 -0.147 0.000 0.748 46 E CB 1.562 31.210 29.700 -0.087 0.000 1.140 46 E HN 0.412 nan 8.360 nan 0.000 0.417 47 W N 4.478 125.724 121.300 -0.090 0.000 2.453 47 W HA 0.401 5.059 4.660 -0.004 0.000 0.310 47 W C 0.288 176.795 176.519 -0.021 0.000 1.000 47 W CA -0.415 56.902 57.345 -0.047 0.000 1.367 47 W CB 0.242 29.678 29.460 -0.039 0.000 1.269 47 W HN 0.764 nan 8.180 nan 0.000 0.418 48 G N 5.079 114.088 108.800 0.349 0.000 2.583 48 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.292 48 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.292 48 G C 0.924 175.912 174.900 0.146 0.000 1.203 48 G CA 0.870 46.105 45.100 0.226 0.000 0.987 48 G HN 0.532 nan 8.290 nan 0.000 0.554 49 K N 1.511 121.979 120.400 0.113 0.000 2.444 49 K HA 0.077 4.395 4.320 -0.003 0.000 0.193 49 K C 0.508 177.157 176.600 0.081 0.000 1.024 49 K CA -0.120 56.217 56.287 0.085 0.000 1.077 49 K CB -0.082 32.455 32.500 0.063 0.000 0.833 49 K HN 0.367 nan 8.250 nan 0.000 0.517 50 N N 2.461 121.211 118.700 0.084 0.000 2.497 50 N HA 0.038 4.776 4.740 -0.003 0.000 0.268 50 N C -0.568 174.986 175.510 0.072 0.000 1.171 50 N CA 0.630 53.718 53.050 0.062 0.000 0.948 50 N CB 0.816 39.316 38.487 0.021 0.000 1.069 50 N HN -0.001 nan 8.380 nan 0.000 0.460 51 K N 2.770 123.219 120.400 0.083 0.000 2.579 51 K HA 0.529 4.847 4.320 -0.003 0.000 0.250 51 K C -0.748 175.932 176.600 0.133 0.000 0.952 51 K CA -0.322 56.032 56.287 0.111 0.000 0.857 51 K CB 1.452 34.101 32.500 0.248 0.000 1.123 51 K HN 0.422 nan 8.250 nan 0.000 0.433 52 I N 3.786 124.380 120.570 0.040 0.000 2.619 52 I HA 0.442 4.610 4.170 -0.003 0.000 0.292 52 I C -0.869 175.352 176.117 0.174 0.000 1.100 52 I CA -0.986 60.370 61.300 0.095 0.000 1.043 52 I CB 2.161 40.192 38.000 0.051 0.000 1.239 52 I HN 0.506 nan 8.210 nan 0.000 0.420 53 I N 4.748 125.450 120.570 0.219 0.000 2.441 53 I HA 0.751 4.919 4.170 -0.003 0.000 0.295 53 I C -0.469 175.746 176.117 0.164 0.000 0.994 53 I CA -0.299 61.147 61.300 0.243 0.000 1.144 53 I CB 1.518 39.663 38.000 0.242 0.000 1.314 53 I HN 0.717 nan 8.210 nan 0.000 0.445 54 A N 6.110 129.024 122.820 0.156 0.000 2.355 54 A HA 0.921 5.239 4.320 -0.003 0.000 0.317 54 A C -1.003 176.668 177.584 0.146 0.000 1.094 54 A CA -0.420 51.705 52.037 0.146 0.000 0.764 54 A CB 1.437 20.506 19.000 0.115 0.000 1.230 54 A HN 0.835 nan 8.150 nan 0.000 0.448 55 A N 1.377 124.317 122.820 0.200 0.000 2.413 55 A HA 0.799 5.117 4.320 -0.003 0.000 0.307 55 A C -1.027 176.666 177.584 0.181 0.000 1.087 55 A CA -0.539 51.612 52.037 0.191 0.000 0.750 55 A CB 1.546 20.739 19.000 0.322 0.000 1.296 55 A HN 1.232 nan 8.150 nan 0.000 0.423 56 V N 1.370 121.306 119.914 0.037 0.000 2.656 56 V HA 0.519 4.638 4.120 -0.003 0.000 0.307 56 V C -1.572 174.445 176.094 -0.129 0.000 1.051 56 V CA -0.345 61.956 62.300 0.003 0.000 0.893 56 V CB 1.450 33.245 31.823 -0.047 0.000 0.999 56 V HN 0.783 nan 8.190 nan 0.000 0.426 57 Y N 2.140 122.451 120.300 0.020 0.000 2.391 57 Y HA 0.715 5.263 4.550 -0.003 0.000 0.341 57 Y C 0.799 176.667 175.900 -0.053 0.000 0.965 57 Y CA -0.129 57.983 58.100 0.020 0.000 1.067 57 Y CB 2.530 41.059 38.460 0.114 0.000 1.199 57 Y HN 0.673 nan 8.280 nan 0.000 0.450 58 G N 1.960 110.772 108.800 0.019 0.000 2.621 58 G HA2 0.176 4.134 3.960 -0.003 0.000 0.209 58 G HA3 0.176 4.134 3.960 -0.003 0.000 0.209 58 G C -2.373 172.413 174.900 -0.190 0.000 1.379 58 G CA -0.402 44.664 45.100 -0.057 0.000 0.766 58 G HN 0.390 nan 8.290 nan 0.000 0.599 59 P HA 0.283 nan 4.420 nan 0.000 0.267 59 P C -0.532 176.682 177.300 -0.143 0.000 1.205 59 P CA 0.333 63.259 63.100 -0.290 0.000 0.765 59 P CB 0.758 32.099 31.700 -0.599 0.000 0.828 60 R N 0.856 121.316 120.500 -0.067 0.000 2.855 60 R HA 0.502 4.840 4.340 -0.003 0.000 0.266 60 R C -0.703 175.574 176.300 -0.039 0.000 1.034 60 R CA -1.060 55.027 56.100 -0.021 0.000 0.944 60 R CB 1.171 31.491 30.300 0.035 0.000 1.219 60 R HN 0.242 nan 8.270 nan 0.000 0.474 61 E N 1.155 121.334 120.200 -0.035 0.000 2.529 61 E HA -0.057 4.291 4.350 -0.003 0.000 0.259 61 E C -0.698 175.773 176.600 -0.216 0.000 0.966 61 E CA 0.333 56.654 56.400 -0.133 0.000 0.937 61 E CB 0.745 30.408 29.700 -0.062 0.000 0.923 61 E HN 0.297 nan 8.360 nan 0.000 0.468 62 L N 5.957 126.985 121.223 -0.325 0.000 2.277 62 L HA 0.221 4.559 4.340 -0.003 0.000 0.284 62 L C -0.779 175.832 176.870 -0.432 0.000 1.028 62 L CA -0.466 54.217 54.840 -0.261 0.000 0.835 62 L CB 0.266 42.227 42.059 -0.163 0.000 1.215 62 L HN 0.515 nan 8.230 nan 0.000 0.425 63 H N 4.628 123.682 119.070 -0.028 0.000 2.589 63 H HA 0.434 4.989 4.556 -0.003 0.000 0.351 63 H C -2.108 173.193 175.328 -0.046 0.000 1.074 63 H CA -1.711 54.319 56.048 -0.030 0.000 1.203 63 H CB 1.718 31.476 29.762 -0.007 0.000 1.558 63 H HN 0.487 nan 8.280 nan 0.000 0.522 64 P HA 0.078 nan 4.420 nan 0.000 0.267 64 P C 0.851 178.107 177.300 -0.073 0.000 1.205 64 P CA -0.279 62.834 63.100 0.020 0.000 0.765 64 P CB 1.778 33.446 31.700 -0.053 0.000 0.828 65 K N 1.732 122.164 120.400 0.054 0.000 2.074 65 K HA -0.267 4.051 4.320 -0.003 0.000 0.209 65 K C 2.085 178.675 176.600 -0.017 0.000 1.048 65 K CA 2.165 58.463 56.287 0.019 0.000 0.926 65 K CB -0.488 32.066 32.500 0.091 0.000 0.713 65 K HN 0.718 nan 8.250 nan 0.000 0.444 66 H N -0.360 118.729 119.070 0.031 0.000 2.437 66 H HA -0.166 4.388 4.556 -0.003 0.000 0.296 66 H C 1.634 176.970 175.328 0.014 0.000 1.121 66 H CA 1.802 57.863 56.048 0.021 0.000 1.255 66 H CB -0.538 29.237 29.762 0.021 0.000 1.366 66 H HN 0.191 nan 8.280 nan 0.000 0.512 67 L N 0.139 121.120 121.223 -0.403 0.000 2.291 67 L HA -0.039 4.299 4.340 -0.003 0.000 0.214 67 L C 0.973 177.778 176.870 -0.109 0.000 1.120 67 L CA 0.409 55.091 54.840 -0.263 0.000 0.799 67 L CB -0.320 41.544 42.059 -0.325 0.000 0.925 67 L HN 0.416 nan 8.230 nan 0.000 0.446 68 Q N 0.831 120.578 119.800 -0.089 0.000 2.330 68 Q HA 0.109 4.447 4.340 -0.003 0.000 0.279 68 Q C -0.255 175.733 176.000 -0.020 0.000 1.024 68 Q CA 0.402 56.173 55.803 -0.053 0.000 0.900 68 Q CB 0.652 29.361 28.738 -0.050 0.000 1.221 68 Q HN 0.245 nan 8.270 nan 0.000 0.396 69 R N 3.092 123.585 120.500 -0.012 0.000 2.407 69 R HA 0.184 4.522 4.340 -0.003 0.000 0.303 69 R C -1.605 174.698 176.300 0.005 0.000 0.981 69 R CA -1.840 54.261 56.100 0.001 0.000 0.905 69 R CB 0.989 31.292 30.300 0.004 0.000 1.099 69 R HN 0.476 nan 8.270 nan 0.000 0.459 70 P HA -0.132 nan 4.420 nan 0.000 0.222 70 P C 0.042 177.346 177.300 0.005 0.000 1.153 70 P CA 1.240 64.344 63.100 0.007 0.000 0.798 70 P CB 0.352 32.057 31.700 0.008 0.000 0.796 71 D N -0.323 120.079 120.400 0.004 0.000 2.392 71 D HA 0.014 4.652 4.640 -0.003 0.000 0.206 71 D C 0.932 177.232 176.300 -0.001 0.000 1.046 71 D CA 0.197 54.196 54.000 -0.002 0.000 0.865 71 D CB 0.195 40.994 40.800 -0.003 0.000 0.969 71 D HN 0.333 nan 8.370 nan 0.000 0.509 72 R N -0.863 119.644 120.500 0.011 0.000 2.692 72 R HA 0.686 5.024 4.340 -0.003 0.000 0.269 72 R C -1.230 175.097 176.300 0.046 0.000 1.030 72 R CA -0.972 55.143 56.100 0.025 0.000 0.882 72 R CB 0.965 31.276 30.300 0.018 0.000 1.250 72 R HN -0.103 nan 8.270 nan 0.000 0.465 73 A N 2.284 125.157 122.820 0.089 0.000 2.406 73 A HA 0.474 4.792 4.320 -0.003 0.000 0.243 73 A C 0.497 178.108 177.584 0.044 0.000 1.082 73 A CA -0.651 51.440 52.037 0.090 0.000 0.786 73 A CB -0.018 19.081 19.000 0.166 0.000 1.029 73 A HN 0.709 nan 8.150 nan 0.000 0.495 74 I N -0.522 120.057 120.570 0.016 0.000 2.607 74 I HA 0.640 4.808 4.170 -0.003 0.000 0.305 74 I C -0.612 175.499 176.117 -0.010 0.000 0.995 74 I CA -0.834 60.465 61.300 -0.000 0.000 1.148 74 I CB 1.381 39.372 38.000 -0.016 0.000 1.323 74 I HN 0.552 nan 8.210 nan 0.000 0.461 75 L N 5.382 126.596 121.223 -0.014 0.000 2.295 75 L HA 0.576 4.914 4.340 -0.003 0.000 0.285 75 L C -0.560 176.281 176.870 -0.047 0.000 1.035 75 L CA -0.576 54.246 54.840 -0.031 0.000 0.806 75 L CB 1.086 43.134 42.059 -0.018 0.000 1.214 75 L HN 0.803 nan 8.230 nan 0.000 0.426 76 R N 3.697 124.147 120.500 -0.084 0.000 2.599 76 R HA 0.661 4.999 4.340 -0.003 0.000 0.295 76 R C -1.439 174.770 176.300 -0.151 0.000 0.963 76 R CA -0.769 55.274 56.100 -0.094 0.000 0.883 76 R CB 2.609 32.854 30.300 -0.092 0.000 1.171 76 R HN 0.337 nan 8.270 nan 0.000 0.450 77 V N 2.809 122.665 119.914 -0.096 0.000 2.540 77 V HA 0.506 4.624 4.120 -0.003 0.000 0.302 77 V C -0.336 175.754 176.094 -0.008 0.000 1.035 77 V CA -0.860 61.391 62.300 -0.081 0.000 0.873 77 V CB 1.959 33.769 31.823 -0.021 0.000 0.992 77 V HN 0.666 nan 8.190 nan 0.000 0.428 78 R N 3.412 123.935 120.500 0.038 0.000 2.451 78 R HA 0.469 4.807 4.340 -0.003 0.000 0.307 78 R C -1.900 174.536 176.300 0.226 0.000 0.965 78 R CA -0.579 55.626 56.100 0.175 0.000 0.865 78 R CB 1.502 31.981 30.300 0.299 0.000 1.174 78 R HN 0.778 nan 8.270 nan 0.000 0.455 79 Y N 4.061 124.401 120.300 0.066 0.000 2.342 79 Y HA 0.478 5.026 4.550 -0.003 0.000 0.334 79 Y C -1.231 174.692 175.900 0.039 0.000 1.067 79 Y CA -0.458 57.673 58.100 0.051 0.000 1.128 79 Y CB 1.366 39.838 38.460 0.019 0.000 1.200 79 Y HN 0.771 nan 8.280 nan 0.000 0.464 80 N N 5.151 123.539 118.700 -0.520 0.000 2.324 80 N HA 0.398 5.136 4.740 -0.003 0.000 0.285 80 N C -1.853 173.345 175.510 -0.521 0.000 1.076 80 N CA -0.612 52.223 53.050 -0.357 0.000 0.864 80 N CB 1.562 39.955 38.487 -0.156 0.000 1.632 80 N HN 0.693 nan 8.380 nan 0.000 0.478 81 M N 2.319 121.695 119.600 -0.373 0.000 2.238 81 M HA 0.570 5.049 4.480 -0.003 0.000 0.350 81 M C 0.177 176.298 176.300 -0.298 0.000 1.138 81 M CA -0.942 54.171 55.300 -0.312 0.000 1.040 81 M CB 1.656 34.132 32.600 -0.205 0.000 1.639 81 M HN 0.634 nan 8.290 nan 0.000 0.451 82 A N 4.133 126.716 122.820 -0.395 0.000 2.425 82 A HA 0.344 4.662 4.320 -0.003 0.000 0.242 82 A C -1.795 175.389 177.584 -0.666 0.000 1.077 82 A CA -1.179 50.467 52.037 -0.652 0.000 0.781 82 A CB -0.337 17.970 19.000 -1.155 0.000 1.020 82 A HN 0.624 nan 8.150 nan 0.000 0.494 83 P HA -0.152 nan 4.420 nan 0.000 0.218 83 P C 0.683 177.848 177.300 -0.225 0.000 1.148 83 P CA 1.611 64.529 63.100 -0.303 0.000 0.822 83 P CB -0.092 31.517 31.700 -0.152 0.000 0.784 84 F N -2.099 117.845 119.950 -0.010 0.000 2.692 84 F HA 0.309 4.834 4.527 -0.003 0.000 0.303 84 F C 1.511 177.310 175.800 -0.002 0.000 1.114 84 F CA -0.012 57.985 58.000 -0.004 0.000 1.361 84 F CB -1.127 37.871 39.000 -0.004 0.000 1.063 84 F HN -0.152 nan 8.300 nan 0.000 0.550 85 S N -0.155 115.516 115.700 -0.048 0.000 2.527 85 S HA 0.188 4.656 4.470 -0.003 0.000 0.222 85 S C 0.528 175.156 174.600 0.046 0.000 0.985 85 S CA 0.322 58.552 58.200 0.050 0.000 0.921 85 S CB -0.890 62.260 63.200 -0.083 0.000 0.772 85 S HN 0.238 nan 8.310 nan 0.000 0.529 86 V N -1.838 118.092 119.914 0.026 0.000 3.113 86 V HA 0.648 4.766 4.120 -0.003 0.000 0.316 86 V C 1.171 177.286 176.094 0.035 0.000 1.125 86 V CA -0.900 61.413 62.300 0.020 0.000 1.026 86 V CB 1.419 33.240 31.823 -0.003 0.000 1.080 86 V HN 0.022 nan 8.190 nan 0.000 0.444 87 E N 0.604 120.819 120.200 0.026 0.000 2.031 87 E HA -0.093 4.255 4.350 -0.003 0.000 0.193 87 E C 0.724 177.341 176.600 0.029 0.000 0.994 87 E CA 1.494 57.912 56.400 0.029 0.000 0.800 87 E CB 0.011 29.723 29.700 0.021 0.000 0.752 87 E HN 0.767 nan 8.360 nan 0.000 0.447 88 E N 1.343 121.555 120.200 0.020 0.000 2.152 88 E HA 0.076 4.424 4.350 -0.003 0.000 0.285 88 E C -0.337 176.271 176.600 0.015 0.000 1.043 88 E CA -0.311 56.100 56.400 0.018 0.000 0.839 88 E CB 0.793 30.501 29.700 0.013 0.000 1.069 88 E HN 0.125 nan 8.360 nan 0.000 0.399 89 R N 3.182 123.695 120.500 0.022 0.000 2.481 89 R HA -0.113 4.225 4.340 -0.003 0.000 0.291 89 R C 0.020 176.317 176.300 -0.006 0.000 0.934 89 R CA 0.683 56.792 56.100 0.016 0.000 1.116 89 R CB 0.348 30.665 30.300 0.027 0.000 0.895 89 R HN 0.310 nan 8.270 nan 0.000 0.410 90 K N 4.788 125.169 120.400 -0.032 0.000 2.234 90 K HA 0.077 4.395 4.320 -0.003 0.000 0.277 90 K C -0.313 176.258 176.600 -0.049 0.000 1.038 90 K CA -0.438 55.824 56.287 -0.042 0.000 0.888 90 K CB 0.899 33.361 32.500 -0.063 0.000 1.091 90 K HN 0.460 nan 8.250 nan 0.000 0.467 91 K N 5.700 126.081 120.400 -0.031 0.000 2.491 91 K HA 0.026 4.344 4.320 -0.003 0.000 0.279 91 K C -2.072 174.502 176.600 -0.044 0.000 1.026 91 K CA -1.006 55.264 56.287 -0.029 0.000 1.070 91 K CB 0.414 32.904 32.500 -0.017 0.000 0.887 91 K HN 0.400 nan 8.250 nan 0.000 0.481 92 P HA 0.166 nan 4.420 nan 0.000 0.272 92 P C -0.366 176.910 177.300 -0.040 0.000 1.223 92 P CA -0.082 62.982 63.100 -0.060 0.000 0.784 92 P CB 0.876 32.539 31.700 -0.060 0.000 0.923 93 G N 1.107 109.883 108.800 -0.040 0.000 2.326 93 G HA2 0.220 4.178 3.960 -0.003 0.000 0.478 93 G HA3 0.220 4.178 3.960 -0.003 0.000 0.478 93 G C -3.450 171.441 174.900 -0.014 0.000 1.551 93 G CA -0.937 44.150 45.100 -0.021 0.000 0.946 93 G HN 0.376 nan 8.290 nan 0.000 0.671 94 P HA 0.627 nan 4.420 nan 0.000 0.281 94 P C -0.966 176.346 177.300 0.020 0.000 1.281 94 P CA -0.446 62.666 63.100 0.019 0.000 0.811 94 P CB 1.057 32.779 31.700 0.038 0.000 1.154 95 D N -2.106 118.314 120.400 0.033 0.000 2.579 95 D HA 0.234 4.872 4.640 -0.003 0.000 0.257 95 D C 0.892 177.210 176.300 0.030 0.000 1.176 95 D CA -0.845 53.171 54.000 0.026 0.000 0.914 95 D CB 0.858 41.671 40.800 0.021 0.000 1.431 95 D HN 0.047 nan 8.370 nan 0.000 0.454 96 R N 0.275 120.786 120.500 0.019 0.000 2.096 96 R HA -0.162 4.176 4.340 -0.003 0.000 0.240 96 R C 2.012 178.319 176.300 0.012 0.000 1.139 96 R CA 1.312 57.420 56.100 0.013 0.000 0.952 96 R CB -0.596 29.707 30.300 0.005 0.000 0.854 96 R HN 0.554 nan 8.270 nan 0.000 0.436 97 R N 1.284 121.792 120.500 0.013 0.000 2.091 97 R HA -0.124 4.214 4.340 -0.003 0.000 0.238 97 R C 2.466 178.773 176.300 0.013 0.000 1.136 97 R CA 2.093 58.194 56.100 0.002 0.000 0.959 97 R CB -0.125 30.181 30.300 0.009 0.000 0.856 97 R HN 0.369 nan 8.270 nan 0.000 0.437 98 S N -0.272 115.482 115.700 0.090 0.000 2.428 98 S HA -0.058 4.410 4.470 -0.003 0.000 0.230 98 S C 1.987 176.666 174.600 0.131 0.000 1.014 98 S CA 0.726 59.055 58.200 0.216 0.000 0.957 98 S CB -0.247 63.120 63.200 0.279 0.000 0.784 98 S HN 0.331 nan 8.310 nan 0.000 0.499 99 I N 1.824 122.435 120.570 0.067 0.000 2.286 99 I HA -0.089 4.079 4.170 -0.003 0.000 0.245 99 I C 2.949 179.070 176.117 0.008 0.000 1.104 99 I CA 1.561 62.888 61.300 0.044 0.000 1.397 99 I CB -0.253 37.766 38.000 0.032 0.000 1.072 99 I HN 0.439 nan 8.210 nan 0.000 0.417 100 E N 1.621 121.812 120.200 -0.016 0.000 2.072 100 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 100 E C 2.348 178.900 176.600 -0.081 0.000 0.985 100 E CA 1.205 57.580 56.400 -0.040 0.000 0.801 100 E CB 0.024 29.699 29.700 -0.042 0.000 0.750 100 E HN 0.458 nan 8.360 nan 0.000 0.452 101 I N 0.907 121.388 120.570 -0.148 0.000 2.226 101 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 101 I C 2.519 178.527 176.117 -0.181 0.000 1.100 101 I CA 0.937 62.065 61.300 -0.286 0.000 1.374 101 I CB -0.260 37.325 38.000 -0.693 0.000 1.057 101 I HN 0.093 nan 8.210 nan 0.000 0.413 102 S N 0.501 116.165 115.700 -0.060 0.000 2.370 102 S HA -0.258 4.210 4.470 -0.003 0.000 0.226 102 S C 1.984 176.581 174.600 -0.006 0.000 1.033 102 S CA 1.587 59.804 58.200 0.027 0.000 1.011 102 S CB -0.258 62.989 63.200 0.078 0.000 0.852 102 S HN 0.366 nan 8.310 nan 0.000 0.457 103 K N 1.140 121.530 120.400 -0.017 0.000 2.026 103 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 103 K C 2.073 178.657 176.600 -0.026 0.000 1.048 103 K CA 1.767 58.043 56.287 -0.017 0.000 0.929 103 K CB -0.273 32.218 32.500 -0.015 0.000 0.713 103 K HN 0.371 nan 8.250 nan 0.000 0.439 104 V N -1.289 118.598 119.914 -0.044 0.000 2.871 104 V HA -0.069 4.049 4.120 -0.003 0.000 0.256 104 V C 1.970 178.040 176.094 -0.040 0.000 1.082 104 V CA 1.158 63.432 62.300 -0.043 0.000 1.105 104 V CB -0.478 31.313 31.823 -0.055 0.000 0.713 104 V HN 0.250 nan 8.190 nan 0.000 0.473 105 I N 0.368 120.910 120.570 -0.047 0.000 2.333 105 I HA -0.128 4.040 4.170 -0.003 0.000 0.246 105 I C 2.690 178.801 176.117 -0.010 0.000 1.106 105 I CA 1.801 63.085 61.300 -0.027 0.000 1.411 105 I CB -0.370 37.620 38.000 -0.016 0.000 1.082 105 I HN 0.312 nan 8.210 nan 0.000 0.420 106 K N 1.468 121.861 120.400 -0.011 0.000 2.044 106 K HA -0.195 4.123 4.320 -0.003 0.000 0.210 106 K C 2.008 178.604 176.600 -0.007 0.000 1.049 106 K CA 1.901 58.182 56.287 -0.011 0.000 0.927 106 K CB -0.418 32.074 32.500 -0.013 0.000 0.713 106 K HN 0.367 nan 8.250 nan 0.000 0.443 107 G N -0.233 108.562 108.800 -0.009 0.000 2.509 107 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.218 107 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.218 107 G C 1.413 176.311 174.900 -0.003 0.000 1.124 107 G CA 0.713 45.809 45.100 -0.006 0.000 0.776 107 G HN 0.449 nan 8.290 nan 0.000 0.547 108 A N 0.229 123.047 122.820 -0.004 0.000 1.935 108 A HA 0.313 4.631 4.320 -0.003 0.000 0.214 108 A C 2.280 179.870 177.584 0.009 0.000 1.178 108 A CA 0.690 52.728 52.037 0.001 0.000 0.640 108 A CB -0.142 18.857 19.000 -0.000 0.000 0.825 108 A HN 0.329 nan 8.150 nan 0.000 0.447 109 L N -1.303 119.926 121.223 0.010 0.000 2.202 109 L HA 0.016 4.354 4.340 -0.003 0.000 0.205 109 L C 2.434 179.314 176.870 0.018 0.000 1.083 109 L CA 0.918 55.768 54.840 0.018 0.000 0.790 109 L CB -0.400 41.668 42.059 0.016 0.000 0.942 109 L HN 0.471 nan 8.230 nan 0.000 0.452 110 E N 1.008 121.215 120.200 0.011 0.000 2.070 110 E HA -0.227 4.121 4.350 -0.003 0.000 0.197 110 E C -0.693 175.918 176.600 0.018 0.000 1.004 110 E CA 1.708 58.116 56.400 0.014 0.000 0.805 110 E CB -0.592 29.113 29.700 0.008 0.000 0.744 110 E HN 0.318 nan 8.360 nan 0.000 0.451 111 P HA -0.091 nan 4.420 nan 0.000 0.225 111 P C 0.605 177.916 177.300 0.017 0.000 1.148 111 P CA 1.381 64.489 63.100 0.012 0.000 0.779 111 P CB -0.007 31.696 31.700 0.005 0.000 0.780 112 A N -0.885 121.950 122.820 0.024 0.000 2.167 112 A HA 0.076 4.394 4.320 -0.003 0.000 0.214 112 A C 1.177 178.787 177.584 0.044 0.000 1.151 112 A CA 0.375 52.432 52.037 0.034 0.000 0.735 112 A CB -0.744 18.281 19.000 0.042 0.000 0.802 112 A HN 0.148 nan 8.150 nan 0.000 0.467 113 L N 0.327 121.577 121.223 0.044 0.000 2.307 113 L HA 0.395 4.734 4.340 -0.003 0.000 0.282 113 L C -0.545 176.360 176.870 0.058 0.000 1.051 113 L CA -0.504 54.374 54.840 0.064 0.000 0.804 113 L CB 1.648 43.747 42.059 0.067 0.000 1.197 113 L HN 0.163 nan 8.230 nan 0.000 0.431 114 I N 4.518 125.130 120.570 0.070 0.000 2.206 114 I HA 0.050 4.218 4.170 -0.003 0.000 0.292 114 I C 1.175 177.313 176.117 0.035 0.000 1.156 114 I CA -0.033 61.284 61.300 0.029 0.000 1.356 114 I CB 0.246 38.243 38.000 -0.005 0.000 1.494 114 I HN 0.644 nan 8.210 nan 0.000 0.601 115 L N 2.911 124.164 121.223 0.051 0.000 2.201 115 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 115 L C 1.861 178.754 176.870 0.038 0.000 1.105 115 L CA 1.080 55.972 54.840 0.088 0.000 0.775 115 L CB -0.235 41.863 42.059 0.065 0.000 0.913 115 L HN 0.533 nan 8.230 nan 0.000 0.440 116 E N -0.504 119.680 120.200 -0.027 0.000 2.472 116 E HA -0.152 4.196 4.350 -0.003 0.000 0.200 116 E C 1.927 178.433 176.600 -0.158 0.000 1.046 116 E CA 0.651 57.014 56.400 -0.061 0.000 0.871 116 E CB -0.314 29.354 29.700 -0.054 0.000 0.806 116 E HN 0.444 nan 8.360 nan 0.000 0.533 117 M N -0.471 118.940 119.600 -0.314 0.000 2.374 117 M HA 0.008 4.486 4.480 -0.003 0.000 0.264 117 M C -0.200 175.561 176.300 -0.898 0.000 1.067 117 M CA 1.082 55.953 55.300 -0.714 0.000 1.103 117 M CB 0.257 32.176 32.600 -1.134 0.000 1.402 117 M HN 0.031 nan 8.290 nan 0.000 0.444 118 F N -0.990 118.958 119.950 -0.003 0.000 2.710 118 F HA 0.391 4.916 4.527 -0.003 0.000 0.345 118 F C -2.476 173.317 175.800 -0.011 0.000 1.362 118 F CA -2.474 55.523 58.000 -0.005 0.000 1.175 118 F CB -0.107 38.890 39.000 -0.004 0.000 1.561 118 F HN -0.243 nan 8.300 nan 0.000 0.593 119 P HA 0.091 nan 4.420 nan 0.000 0.266 119 P C 0.227 177.558 177.300 0.052 0.000 1.193 119 P CA 0.447 63.577 63.100 0.050 0.000 0.770 119 P CB 0.476 32.187 31.700 0.018 0.000 0.836 120 R N -2.090 118.425 120.500 0.026 0.000 3.922 120 R HA -0.139 4.199 4.340 -0.003 0.000 0.447 120 R C 0.448 176.735 176.300 -0.022 0.000 1.035 120 R CA 1.442 57.540 56.100 -0.004 0.000 1.289 120 R CB -3.057 27.238 30.300 -0.009 0.000 1.906 120 R HN 0.681 nan 8.270 nan 0.000 0.540 121 T N -1.940 112.622 114.554 0.012 0.000 2.936 121 T HA 0.810 5.159 4.350 -0.003 0.000 0.282 121 T C 0.130 174.817 174.700 -0.022 0.000 1.003 121 T CA -0.282 61.811 62.100 -0.011 0.000 1.005 121 T CB 2.359 71.237 68.868 0.017 0.000 1.097 121 T HN 0.357 nan 8.240 nan 0.000 0.532 122 A N 0.990 123.784 122.820 -0.043 0.000 2.330 122 A HA 0.749 5.067 4.320 -0.003 0.000 0.327 122 A C -0.441 177.113 177.584 -0.050 0.000 1.155 122 A CA -1.040 50.971 52.037 -0.042 0.000 0.803 122 A CB 0.355 19.327 19.000 -0.046 0.000 1.208 122 A HN 0.859 nan 8.150 nan 0.000 0.477 123 I N 2.465 123.003 120.570 -0.053 0.000 2.354 123 I HA 0.245 4.413 4.170 -0.003 0.000 0.286 123 I C -0.980 175.079 176.117 -0.096 0.000 1.007 123 I CA -0.406 60.852 61.300 -0.070 0.000 1.167 123 I CB 1.546 39.507 38.000 -0.065 0.000 1.320 123 I HN 0.494 nan 8.210 nan 0.000 0.458 124 D N 6.743 127.076 120.400 -0.110 0.000 2.280 124 D HA 0.349 4.987 4.640 -0.003 0.000 0.236 124 D C -0.445 175.599 176.300 -0.427 0.000 1.082 124 D CA -0.168 53.649 54.000 -0.304 0.000 0.834 124 D CB 2.528 43.151 40.800 -0.296 0.000 1.100 124 D HN 0.040 nan 8.370 nan 0.000 0.486 125 V N 3.247 122.862 119.914 -0.499 0.000 2.435 125 V HA 0.448 4.566 4.120 -0.003 0.000 0.290 125 V C -0.425 175.354 176.094 -0.526 0.000 1.030 125 V CA -0.636 61.451 62.300 -0.354 0.000 0.881 125 V CB 0.978 32.717 31.823 -0.139 0.000 0.983 125 V HN 0.361 nan 8.190 nan 0.000 0.445 126 F N 5.003 125.013 119.950 0.100 0.000 2.477 126 F HA 0.629 5.154 4.527 -0.003 0.000 0.335 126 F C -0.101 175.743 175.800 0.072 0.000 1.130 126 F CA -0.556 57.493 58.000 0.082 0.000 0.948 126 F CB 1.773 40.832 39.000 0.098 0.000 1.154 126 F HN 0.247 nan 8.300 nan 0.000 0.439 127 I N 3.879 124.586 120.570 0.229 0.000 2.382 127 I HA 0.254 4.422 4.170 -0.003 0.000 0.285 127 I C -0.618 175.507 176.117 0.014 0.000 1.007 127 I CA -0.510 60.872 61.300 0.137 0.000 1.142 127 I CB 1.200 39.305 38.000 0.175 0.000 1.289 127 I HN 0.440 nan 8.210 nan 0.000 0.453 128 E N 6.097 126.307 120.200 0.018 0.000 2.134 128 E HA 0.325 4.673 4.350 -0.003 0.000 0.278 128 E C -0.741 175.814 176.600 -0.075 0.000 0.959 128 E CA -0.601 55.760 56.400 -0.064 0.000 0.783 128 E CB 2.581 32.273 29.700 -0.014 0.000 1.095 128 E HN 0.199 nan 8.360 nan 0.000 0.399 129 V N 5.481 125.277 119.914 -0.196 0.000 2.408 129 V HA 0.089 4.207 4.120 -0.003 0.000 0.267 129 V C 1.409 177.462 176.094 -0.068 0.000 1.047 129 V CA 0.046 62.268 62.300 -0.131 0.000 0.937 129 V CB 0.606 32.303 31.823 -0.209 0.000 0.999 129 V HN 0.638 nan 8.190 nan 0.000 0.472 130 L N 3.229 124.493 121.223 0.068 0.000 2.357 130 L HA 0.308 4.646 4.340 -0.003 0.000 0.211 130 L C 0.882 177.895 176.870 0.240 0.000 1.075 130 L CA 0.625 55.587 54.840 0.204 0.000 0.830 130 L CB 0.191 42.419 42.059 0.282 0.000 0.996 130 L HN 0.628 nan 8.230 nan 0.000 0.467 131 Q N -0.075 119.815 119.800 0.150 0.000 2.309 131 Q HA 0.650 4.988 4.340 -0.003 0.000 0.273 131 Q C -1.714 174.327 176.000 0.068 0.000 1.040 131 Q CA -0.428 55.451 55.803 0.126 0.000 0.834 131 Q CB 2.826 31.646 28.738 0.137 0.000 1.345 131 Q HN 0.136 nan 8.270 nan 0.000 0.414 132 A N 2.518 125.365 122.820 0.045 0.000 2.337 132 A HA 0.637 4.955 4.320 -0.003 0.000 0.329 132 A C -0.859 176.733 177.584 0.012 0.000 1.146 132 A CA -0.315 51.734 52.037 0.020 0.000 0.800 132 A CB 1.334 20.342 19.000 0.013 0.000 1.220 132 A HN 0.840 nan 8.150 nan 0.000 0.472 133 D N 0.025 120.419 120.400 -0.010 0.000 3.629 133 D HA 0.469 5.107 4.640 -0.003 0.000 0.306 133 D C -0.307 175.964 176.300 -0.048 0.000 1.431 133 D CA 1.173 55.163 54.000 -0.016 0.000 0.748 133 D CB 0.226 41.031 40.800 0.009 0.000 1.315 133 D HN 1.684 nan 8.370 nan 0.000 0.667 134 A N -0.466 122.314 122.820 -0.066 0.000 2.435 134 A HA 0.371 4.689 4.320 -0.003 0.000 0.686 134 A C 1.315 178.790 177.584 -0.181 0.000 0.138 134 A CA 0.653 52.631 52.037 -0.099 0.000 0.024 134 A CB -1.228 17.723 19.000 -0.082 0.000 3.974 134 A HN 1.492 nan 8.150 nan 0.000 0.548 135 G N 1.070 109.741 108.800 -0.214 0.000 2.147 135 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.244 135 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.244 135 G C 1.591 176.257 174.900 -0.390 0.000 1.005 135 G CA 1.675 46.550 45.100 -0.374 0.000 0.713 135 G HN 2.796 nan 8.290 nan 0.000 0.515 136 T N -1.407 113.037 114.554 -0.183 0.000 2.867 136 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 136 T C 2.274 176.960 174.700 -0.025 0.000 1.057 136 T CA 1.630 63.695 62.100 -0.058 0.000 1.136 136 T CB -0.194 68.758 68.868 0.141 0.000 0.874 136 T HN 0.855 nan 8.240 nan 0.000 0.466 137 R N 1.799 122.225 120.500 -0.124 0.000 2.090 137 R HA 0.013 4.351 4.340 -0.003 0.000 0.228 137 R C 2.454 178.678 176.300 -0.127 0.000 1.110 137 R CA 1.603 57.606 56.100 -0.163 0.000 0.973 137 R CB -0.967 29.173 30.300 -0.267 0.000 0.869 137 R HN 0.474 nan 8.270 nan 0.000 0.440 138 V N -1.354 118.437 119.914 -0.205 0.000 2.591 138 V HA 0.157 4.275 4.120 -0.003 0.000 0.249 138 V C 2.449 178.436 176.094 -0.178 0.000 1.053 138 V CA 1.226 63.417 62.300 -0.182 0.000 1.068 138 V CB -0.594 31.107 31.823 -0.203 0.000 0.689 138 V HN 0.370 nan 8.190 nan 0.000 0.462 139 A N 1.345 123.941 122.820 -0.374 0.000 1.968 139 A HA 0.159 4.477 4.320 -0.003 0.000 0.217 139 A C 2.336 179.960 177.584 0.066 0.000 1.169 139 A CA 1.606 53.575 52.037 -0.115 0.000 0.638 139 A CB -1.330 17.536 19.000 -0.224 0.000 0.812 139 A HN 0.663 nan 8.150 nan 0.000 0.446 140 G N 0.181 109.005 108.800 0.041 0.000 2.421 140 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.216 140 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.216 140 G C 1.513 176.472 174.900 0.097 0.000 1.171 140 G CA 1.125 46.291 45.100 0.109 0.000 0.775 140 G HN 0.449 nan 8.290 nan 0.000 0.543 141 I N 0.839 121.449 120.570 0.067 0.000 2.226 141 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 141 I C 2.994 179.169 176.117 0.097 0.000 1.100 141 I CA 1.443 62.782 61.300 0.066 0.000 1.374 141 I CB -0.283 37.743 38.000 0.043 0.000 1.057 141 I HN 0.102 nan 8.210 nan 0.000 0.413 142 T N 0.482 115.117 114.554 0.135 0.000 2.746 142 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 142 T C 1.978 176.756 174.700 0.130 0.000 1.039 142 T CA 1.484 63.687 62.100 0.171 0.000 1.142 142 T CB -0.262 68.780 68.868 0.291 0.000 0.866 142 T HN 0.477 nan 8.240 nan 0.000 0.444 143 A N 1.131 124.024 122.820 0.122 0.000 1.968 143 A HA 0.333 4.651 4.320 -0.003 0.000 0.217 143 A C 2.601 180.235 177.584 0.083 0.000 1.169 143 A CA 1.496 53.589 52.037 0.093 0.000 0.638 143 A CB -0.910 18.143 19.000 0.089 0.000 0.812 143 A HN 0.480 nan 8.150 nan 0.000 0.446 144 A N -0.400 122.472 122.820 0.085 0.000 1.877 144 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 144 A C 2.446 180.064 177.584 0.057 0.000 1.186 144 A CA 2.105 54.183 52.037 0.069 0.000 0.620 144 A CB -0.979 18.059 19.000 0.064 0.000 0.822 144 A HN 0.423 nan 8.150 nan 0.000 0.443 145 S N -0.288 115.453 115.700 0.068 0.000 2.359 145 S HA -0.136 4.332 4.470 -0.003 0.000 0.224 145 S C 1.841 176.477 174.600 0.060 0.000 1.035 145 S CA 1.547 59.789 58.200 0.071 0.000 1.018 145 S CB -0.469 62.789 63.200 0.097 0.000 0.876 145 S HN 0.503 nan 8.310 nan 0.000 0.448 146 L N 0.681 121.937 121.223 0.055 0.000 2.083 146 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 146 L C 2.678 179.560 176.870 0.021 0.000 1.083 146 L CA 1.210 56.069 54.840 0.032 0.000 0.752 146 L CB -0.569 41.506 42.059 0.027 0.000 0.899 146 L HN 0.339 nan 8.230 nan 0.000 0.433 147 A N -0.291 122.547 122.820 0.030 0.000 1.968 147 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 147 A C 2.204 179.790 177.584 0.003 0.000 1.169 147 A CA 0.970 53.017 52.037 0.017 0.000 0.638 147 A CB -0.415 18.605 19.000 0.034 0.000 0.812 147 A HN 0.322 nan 8.150 nan 0.000 0.446 148 L N -0.711 120.522 121.223 0.016 0.000 2.027 148 L HA -0.156 4.182 4.340 -0.003 0.000 0.206 148 L C 3.112 179.995 176.870 0.022 0.000 1.074 148 L CA 1.134 55.981 54.840 0.012 0.000 0.745 148 L CB -0.525 41.550 42.059 0.026 0.000 0.898 148 L HN 0.400 nan 8.230 nan 0.000 0.433 149 A N -0.179 122.664 122.820 0.038 0.000 1.908 149 A HA -0.309 4.009 4.320 -0.003 0.000 0.218 149 A C 1.980 179.583 177.584 0.032 0.000 1.181 149 A CA 2.184 54.253 52.037 0.054 0.000 0.627 149 A CB -0.757 18.281 19.000 0.064 0.000 0.818 149 A HN 0.453 nan 8.150 nan 0.000 0.445 150 D N -0.164 120.233 120.400 -0.006 0.000 2.221 150 D HA -0.020 4.618 4.640 -0.003 0.000 0.204 150 D C 1.657 177.941 176.300 -0.026 0.000 0.982 150 D CA 1.267 55.245 54.000 -0.037 0.000 0.857 150 D CB -0.158 40.614 40.800 -0.046 0.000 0.934 150 D HN 0.363 nan 8.370 nan 0.000 0.475 151 A N -0.815 121.990 122.820 -0.024 0.000 2.238 151 A HA 0.433 4.751 4.320 -0.003 0.000 0.208 151 A C 1.738 179.310 177.584 -0.021 0.000 1.177 151 A CA 0.803 52.813 52.037 -0.044 0.000 0.804 151 A CB -0.592 18.366 19.000 -0.070 0.000 0.823 151 A HN 0.389 nan 8.150 nan 0.000 0.482 152 G N -0.303 108.510 108.800 0.023 0.000 2.221 152 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.265 152 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.265 152 G C 0.033 174.972 174.900 0.066 0.000 1.041 152 G CA 0.361 45.496 45.100 0.059 0.000 0.807 152 G HN 0.478 nan 8.290 nan 0.000 0.502 153 I N 2.085 122.686 120.570 0.052 0.000 2.352 153 I HA 0.186 4.354 4.170 -0.003 0.000 0.290 153 I C -1.420 174.783 176.117 0.143 0.000 1.036 153 I CA -1.934 59.416 61.300 0.084 0.000 1.336 153 I CB 1.090 39.105 38.000 0.025 0.000 1.407 153 I HN -0.023 nan 8.210 nan 0.000 0.497 154 P HA 0.168 nan 4.420 nan 0.000 0.267 154 P C -0.899 176.474 177.300 0.120 0.000 1.205 154 P CA 0.094 63.283 63.100 0.148 0.000 0.765 154 P CB 0.839 32.617 31.700 0.131 0.000 0.828 155 M N 2.508 122.161 119.600 0.089 0.000 2.501 155 M HA 0.344 4.822 4.480 -0.003 0.000 0.293 155 M C 1.402 177.740 176.300 0.064 0.000 1.192 155 M CA -0.720 54.626 55.300 0.078 0.000 0.886 155 M CB 3.113 35.763 32.600 0.084 0.000 1.710 155 M HN 0.179 nan 8.290 nan 0.000 0.457 156 R N 0.145 120.676 120.500 0.052 0.000 2.153 156 R HA 0.087 4.425 4.340 -0.003 0.000 0.218 156 R C -0.174 176.158 176.300 0.053 0.000 1.072 156 R CA 0.761 56.886 56.100 0.041 0.000 0.990 156 R CB 0.101 30.417 30.300 0.026 0.000 0.889 156 R HN 0.552 nan 8.270 nan 0.000 0.452 157 D N -1.676 118.766 120.400 0.070 0.000 2.742 157 D HA 0.214 4.852 4.640 -0.003 0.000 0.262 157 D C -1.111 175.269 176.300 0.132 0.000 1.240 157 D CA -0.583 53.478 54.000 0.102 0.000 0.752 157 D CB 1.010 41.836 40.800 0.044 0.000 1.290 157 D HN -0.188 nan 8.370 nan 0.000 0.420 158 L N 0.346 121.712 121.223 0.239 0.000 2.472 158 L HA 0.464 4.802 4.340 -0.003 0.000 0.260 158 L C 0.152 177.117 176.870 0.159 0.000 1.209 158 L CA -0.692 54.290 54.840 0.237 0.000 0.817 158 L CB 0.745 43.018 42.059 0.355 0.000 1.106 158 L HN 0.119 nan 8.230 nan 0.000 0.479 159 V N 1.175 121.167 119.914 0.129 0.000 2.417 159 V HA 0.648 4.766 4.120 -0.003 0.000 0.291 159 V C 0.159 176.329 176.094 0.126 0.000 1.024 159 V CA -0.483 61.867 62.300 0.083 0.000 0.861 159 V CB 1.282 33.139 31.823 0.057 0.000 0.985 159 V HN 0.853 nan 8.190 nan 0.000 0.436 160 A N 4.005 126.891 122.820 0.110 0.000 2.356 160 A HA 1.038 5.356 4.320 -0.003 0.000 0.323 160 A C -0.259 177.396 177.584 0.118 0.000 1.119 160 A CA -0.245 51.887 52.037 0.158 0.000 0.790 160 A CB 1.832 20.959 19.000 0.211 0.000 1.273 160 A HN 1.471 nan 8.150 nan 0.000 0.452 161 A N -0.302 122.623 122.820 0.176 0.000 2.572 161 A HA 0.791 5.109 4.320 -0.003 0.000 0.295 161 A C -0.942 176.796 177.584 0.256 0.000 1.072 161 A CA -0.248 51.874 52.037 0.141 0.000 0.691 161 A CB 1.148 20.197 19.000 0.083 0.000 1.291 161 A HN 2.238 nan 8.150 nan 0.000 0.404 162 C N 0.369 119.773 119.300 0.172 0.000 3.302 162 C HA 0.762 5.220 4.460 -0.003 0.000 0.347 162 C C -0.494 174.548 174.990 0.085 0.000 1.218 162 C CA 0.432 59.587 59.018 0.228 0.000 1.234 162 C CB 0.821 28.739 27.740 0.297 0.000 1.551 162 C HN 1.960 nan 8.230 nan 0.000 0.501 163 A N 2.582 125.435 122.820 0.055 0.000 2.324 163 A HA 0.954 5.272 4.320 -0.003 0.000 0.330 163 A C -0.115 177.505 177.584 0.060 0.000 1.165 163 A CA 0.355 52.404 52.037 0.021 0.000 0.813 163 A CB 1.171 20.151 19.000 -0.034 0.000 1.197 163 A HN 2.027 nan 8.150 nan 0.000 0.484 164 A N 0.811 123.660 122.820 0.049 0.000 2.344 164 A HA 1.017 5.335 4.320 -0.003 0.000 0.307 164 A C 0.221 177.840 177.584 0.058 0.000 1.151 164 A CA -0.199 51.877 52.037 0.065 0.000 0.842 164 A CB 1.545 20.578 19.000 0.055 0.000 1.350 164 A HN 2.254 nan 8.150 nan 0.000 0.459 165 G N -0.690 108.152 108.800 0.069 0.000 2.550 165 G HA2 0.524 4.482 3.960 -0.003 0.000 0.293 165 G HA3 0.524 4.482 3.960 -0.003 0.000 0.293 165 G C -1.613 173.331 174.900 0.074 0.000 1.402 165 G CA -0.575 44.565 45.100 0.067 0.000 0.784 165 G HN 0.742 nan 8.290 nan 0.000 0.482 166 K N 0.050 120.494 120.400 0.073 0.000 2.358 166 K HA 0.685 5.003 4.320 -0.003 0.000 0.260 166 K C -0.617 176.023 176.600 0.067 0.000 0.956 166 K CA -0.802 55.529 56.287 0.074 0.000 0.834 166 K CB 1.124 33.674 32.500 0.083 0.000 1.102 166 K HN 0.635 nan 8.250 nan 0.000 0.431 167 I N 0.501 121.106 120.570 0.059 0.000 2.533 167 I HA 0.414 4.582 4.170 -0.003 0.000 0.290 167 I C -0.761 175.386 176.117 0.050 0.000 1.056 167 I CA -0.782 60.553 61.300 0.058 0.000 1.057 167 I CB 1.991 40.023 38.000 0.054 0.000 1.240 167 I HN 0.793 nan 8.210 nan 0.000 0.423 168 E N 4.193 124.425 120.200 0.054 0.000 2.199 168 E HA -0.215 4.133 4.350 -0.003 0.000 0.208 168 E C 1.126 177.750 176.600 0.040 0.000 1.310 168 E CA 1.101 57.526 56.400 0.042 0.000 0.709 168 E CB -1.242 28.478 29.700 0.033 0.000 1.127 168 E HN 1.358 nan 8.360 nan 0.000 0.354 169 G N -0.306 108.524 108.800 0.049 0.000 2.184 169 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.264 169 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.264 169 G C -0.033 174.898 174.900 0.050 0.000 0.975 169 G CA 0.631 45.761 45.100 0.050 0.000 0.642 169 G HN 0.384 nan 8.290 nan 0.000 0.536 170 E N 0.024 120.253 120.200 0.049 0.000 2.222 170 E HA 0.451 4.799 4.350 -0.003 0.000 0.267 170 E C -0.008 176.632 176.600 0.066 0.000 0.884 170 E CA -1.114 55.318 56.400 0.053 0.000 0.764 170 E CB 1.536 31.255 29.700 0.032 0.000 1.169 170 E HN 0.085 nan 8.360 nan 0.000 0.413 171 I N 3.697 124.324 120.570 0.094 0.000 2.505 171 I HA 0.043 4.211 4.170 -0.003 0.000 0.287 171 I C 0.539 176.755 176.117 0.164 0.000 1.104 171 I CA 0.124 61.496 61.300 0.120 0.000 1.387 171 I CB -0.333 37.742 38.000 0.125 0.000 1.404 171 I HN 0.253 nan 8.210 nan 0.000 0.528 172 V N 5.587 125.574 119.914 0.122 0.000 3.126 172 V HA 0.649 4.767 4.120 -0.003 0.000 0.314 172 V C -0.669 175.512 176.094 0.146 0.000 1.138 172 V CA -1.170 61.194 62.300 0.105 0.000 1.034 172 V CB 2.382 34.212 31.823 0.012 0.000 1.075 172 V HN 0.452 nan 8.190 nan 0.000 0.442 173 L N 2.406 123.729 121.223 0.167 0.000 2.289 173 L HA 0.691 5.029 4.340 -0.003 0.000 0.285 173 L C 0.067 177.019 176.870 0.136 0.000 1.049 173 L CA 0.847 55.788 54.840 0.169 0.000 0.804 173 L CB 0.508 42.697 42.059 0.218 0.000 1.195 173 L HN 1.110 nan 8.230 nan 0.000 0.428 174 D N 3.444 123.930 120.400 0.144 0.000 2.956 174 D HA -0.210 4.428 4.640 -0.003 0.000 0.240 174 D C -0.704 175.662 176.300 0.111 0.000 1.141 174 D CA 0.639 54.743 54.000 0.173 0.000 0.820 174 D CB -0.645 40.333 40.800 0.298 0.000 0.988 174 D HN 0.512 nan 8.370 nan 0.000 0.417 175 L N 1.017 122.274 121.223 0.057 0.000 2.514 175 L HA 0.050 4.388 4.340 -0.003 0.000 0.280 175 L C 1.615 178.492 176.870 0.011 0.000 1.223 175 L CA 0.024 54.880 54.840 0.026 0.000 0.864 175 L CB 0.001 42.061 42.059 0.003 0.000 1.118 175 L HN 0.449 nan 8.230 nan 0.000 0.494 176 N N 2.160 120.866 118.700 0.009 0.000 2.476 176 N HA 0.122 4.860 4.740 -0.003 0.000 0.287 176 N C 0.471 175.954 175.510 -0.045 0.000 1.262 176 N CA -0.686 52.361 53.050 -0.005 0.000 0.980 176 N CB 0.558 39.055 38.487 0.017 0.000 1.163 176 N HN 0.481 nan 8.380 nan 0.000 0.592 177 K N -0.367 120.000 120.400 -0.056 0.000 2.009 177 K HA -0.199 4.119 4.320 -0.003 0.000 0.210 177 K C 1.162 177.659 176.600 -0.172 0.000 1.049 177 K CA 1.624 57.855 56.287 -0.094 0.000 0.929 177 K CB -0.157 32.297 32.500 -0.077 0.000 0.714 177 K HN 0.494 nan 8.250 nan 0.000 0.440 178 E N 1.032 121.126 120.200 -0.176 0.000 2.065 178 E HA -0.217 4.131 4.350 -0.003 0.000 0.201 178 E C 1.890 178.310 176.600 -0.299 0.000 1.016 178 E CA 1.946 58.166 56.400 -0.301 0.000 0.818 178 E CB -0.186 29.460 29.700 -0.091 0.000 0.749 178 E HN 0.431 nan 8.360 nan 0.000 0.453 179 E N -0.002 120.135 120.200 -0.104 0.000 2.110 179 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 179 E C 1.756 178.326 176.600 -0.049 0.000 0.988 179 E CA 1.247 57.630 56.400 -0.030 0.000 0.804 179 E CB -0.077 29.626 29.700 0.004 0.000 0.745 179 E HN 0.217 nan 8.360 nan 0.000 0.458 180 D N 0.501 120.851 120.400 -0.083 0.000 2.103 180 D HA -0.110 4.528 4.640 -0.003 0.000 0.199 180 D C 1.518 177.762 176.300 -0.093 0.000 0.978 180 D CA 1.123 55.084 54.000 -0.065 0.000 0.829 180 D CB -0.169 40.593 40.800 -0.064 0.000 0.981 180 D HN 0.104 nan 8.370 nan 0.000 0.464 181 N N -1.276 117.300 118.700 -0.208 0.000 2.037 181 N HA -0.221 4.517 4.740 -0.003 0.000 0.196 181 N C 0.635 176.061 175.510 -0.141 0.000 1.034 181 N CA 1.144 54.023 53.050 -0.285 0.000 0.861 181 N CB -0.165 37.943 38.487 -0.633 0.000 1.039 181 N HN 0.304 nan 8.380 nan 0.000 0.427 182 Y N 0.232 120.539 120.300 0.011 0.000 2.524 182 Y HA 0.354 4.902 4.550 -0.003 0.000 0.266 182 Y C 1.231 177.140 175.900 0.015 0.000 1.180 182 Y CA -0.827 57.279 58.100 0.011 0.000 1.244 182 Y CB -0.264 38.202 38.460 0.010 0.000 1.125 182 Y HN -0.094 nan 8.280 nan 0.000 0.524 183 G N 0.080 108.947 108.800 0.112 0.000 2.528 183 G HA2 0.286 4.244 3.960 -0.003 0.000 0.289 183 G HA3 0.286 4.244 3.960 -0.003 0.000 0.289 183 G C 0.321 175.268 174.900 0.080 0.000 1.192 183 G CA -0.415 44.736 45.100 0.084 0.000 0.921 183 G HN 0.320 nan 8.290 nan 0.000 0.512 184 E N -0.702 119.545 120.200 0.079 0.000 2.415 184 E HA 0.425 4.773 4.350 -0.003 0.000 0.197 184 E C 0.665 177.322 176.600 0.096 0.000 1.007 184 E CA 0.561 57.014 56.400 0.089 0.000 0.890 184 E CB 0.723 30.482 29.700 0.099 0.000 0.891 184 E HN 0.560 nan 8.360 nan 0.000 0.496 185 A N 0.932 123.801 122.820 0.082 0.000 2.599 185 A HA 0.476 4.794 4.320 -0.003 0.000 0.294 185 A C -2.008 175.616 177.584 0.067 0.000 1.055 185 A CA -0.818 51.270 52.037 0.085 0.000 0.683 185 A CB 1.645 20.709 19.000 0.107 0.000 1.278 185 A HN -0.025 nan 8.150 nan 0.000 0.412 186 D N 0.247 120.684 120.400 0.060 0.000 2.787 186 D HA 0.592 5.230 4.640 -0.003 0.000 0.246 186 D C -1.503 174.834 176.300 0.062 0.000 1.150 186 D CA -0.102 53.923 54.000 0.043 0.000 0.864 186 D CB 2.056 42.864 40.800 0.012 0.000 1.481 186 D HN 0.472 nan 8.370 nan 0.000 0.509 187 V N 5.540 125.492 119.914 0.063 0.000 2.454 187 V HA 0.379 4.497 4.120 -0.003 0.000 0.267 187 V C -2.304 173.813 176.094 0.039 0.000 0.993 187 V CA -1.283 61.068 62.300 0.086 0.000 0.836 187 V CB 1.214 33.100 31.823 0.106 0.000 1.055 187 V HN 0.473 nan 8.190 nan 0.000 0.452 188 P HA 0.413 nan 4.420 nan 0.000 0.279 188 P C -0.765 176.539 177.300 0.007 0.000 1.239 188 P CA -0.057 63.040 63.100 -0.006 0.000 0.789 188 P CB 2.103 33.780 31.700 -0.039 0.000 0.933 189 V N 1.732 121.649 119.914 0.004 0.000 2.841 189 V HA 0.735 4.853 4.120 -0.003 0.000 0.310 189 V C -0.141 175.958 176.094 0.009 0.000 1.090 189 V CA -0.913 61.389 62.300 0.003 0.000 0.930 189 V CB 2.049 33.864 31.823 -0.013 0.000 1.014 189 V HN 0.744 nan 8.190 nan 0.000 0.425 190 A N 4.630 127.452 122.820 0.005 0.000 2.365 190 A HA 1.018 5.336 4.320 -0.003 0.000 0.318 190 A C -0.839 176.741 177.584 -0.006 0.000 1.091 190 A CA -0.592 51.452 52.037 0.011 0.000 0.763 190 A CB 1.345 20.353 19.000 0.013 0.000 1.248 190 A HN 1.092 nan 8.150 nan 0.000 0.442 191 I N -1.589 118.971 120.570 -0.017 0.000 2.865 191 I HA 0.601 4.769 4.170 -0.003 0.000 0.302 191 I C -0.552 175.518 176.117 -0.078 0.000 1.140 191 I CA -1.060 60.209 61.300 -0.051 0.000 1.021 191 I CB 2.227 40.181 38.000 -0.077 0.000 1.233 191 I HN 0.511 nan 8.210 nan 0.000 0.427 192 M N 4.131 123.677 119.600 -0.089 0.000 2.151 192 M HA 0.312 4.790 4.480 -0.003 0.000 0.349 192 M C -1.953 174.219 176.300 -0.213 0.000 1.284 192 M CA -1.378 53.848 55.300 -0.124 0.000 1.173 192 M CB 1.079 33.642 32.600 -0.062 0.000 1.469 192 M HN 0.415 nan 8.290 nan 0.000 0.439 193 P HA -0.116 nan 4.420 nan 0.000 0.216 193 P C 1.422 178.542 177.300 -0.300 0.000 1.153 193 P CA 1.203 64.016 63.100 -0.479 0.000 0.848 193 P CB 0.163 31.213 31.700 -1.082 0.000 0.787 194 L N -0.657 120.412 121.223 -0.256 0.000 2.013 194 L HA -0.209 4.129 4.340 -0.003 0.000 0.212 194 L C 1.779 178.608 176.870 -0.068 0.000 1.073 194 L CA 1.798 56.581 54.840 -0.094 0.000 0.753 194 L CB -0.707 41.342 42.059 -0.018 0.000 0.890 194 L HN 0.032 nan 8.230 nan 0.000 0.432 195 K N -0.715 119.642 120.400 -0.072 0.000 2.373 195 K HA 0.132 4.450 4.320 -0.003 0.000 0.202 195 K C -0.117 176.449 176.600 -0.057 0.000 1.025 195 K CA -0.183 56.075 56.287 -0.050 0.000 1.115 195 K CB 0.409 32.889 32.500 -0.033 0.000 0.858 195 K HN 0.183 nan 8.250 nan 0.000 0.525 196 N N 2.891 121.543 118.700 -0.081 0.000 2.725 196 N HA -0.161 4.577 4.740 -0.003 0.000 0.251 196 N C -1.370 174.105 175.510 -0.058 0.000 1.031 196 N CA 0.997 54.002 53.050 -0.075 0.000 0.720 196 N CB -0.732 37.719 38.487 -0.059 0.000 0.930 196 N HN 0.288 nan 8.380 nan 0.000 0.543 197 D N 0.862 121.226 120.400 -0.059 0.000 2.349 197 D HA 0.380 5.018 4.640 -0.003 0.000 0.232 197 D C 0.701 176.979 176.300 -0.038 0.000 1.071 197 D CA -0.289 53.687 54.000 -0.040 0.000 0.832 197 D CB 0.886 41.666 40.800 -0.034 0.000 1.086 197 D HN 0.194 nan 8.370 nan 0.000 0.504 198 I N 2.177 122.730 120.570 -0.028 0.000 2.322 198 I HA 0.039 4.207 4.170 -0.003 0.000 0.292 198 I C 1.723 177.833 176.117 -0.011 0.000 1.060 198 I CA -0.001 61.287 61.300 -0.021 0.000 1.309 198 I CB 0.859 38.848 38.000 -0.018 0.000 1.415 198 I HN 0.352 nan 8.210 nan 0.000 0.492 199 T N 3.701 118.249 114.554 -0.010 0.000 3.022 199 T HA 0.266 4.614 4.350 -0.003 0.000 0.250 199 T C 0.191 174.890 174.700 -0.001 0.000 1.060 199 T CA -0.023 62.075 62.100 -0.004 0.000 1.013 199 T CB 0.227 69.094 68.868 -0.002 0.000 0.982 199 T HN 0.398 nan 8.240 nan 0.000 0.508 200 L N 0.598 121.821 121.223 -0.000 0.000 2.436 200 L HA 0.736 5.074 4.340 -0.003 0.000 0.268 200 L C -1.941 174.936 176.870 0.011 0.000 0.974 200 L CA -1.165 53.675 54.840 0.001 0.000 0.826 200 L CB 2.380 44.434 42.059 -0.009 0.000 1.291 200 L HN 0.176 nan 8.230 nan 0.000 0.406 201 L N 4.779 126.017 121.223 0.025 0.000 2.516 201 L HA 0.526 4.864 4.340 -0.003 0.000 0.267 201 L C -1.554 175.360 176.870 0.074 0.000 0.957 201 L CA -0.207 54.669 54.840 0.061 0.000 0.860 201 L CB 1.980 44.097 42.059 0.096 0.000 1.265 201 L HN 0.761 nan 8.230 nan 0.000 0.403 202 Q N 4.628 124.478 119.800 0.083 0.000 2.421 202 Q HA 0.620 4.958 4.340 -0.003 0.000 0.280 202 Q C -1.346 174.723 176.000 0.114 0.000 1.085 202 Q CA -0.852 54.988 55.803 0.062 0.000 0.807 202 Q CB 3.712 32.457 28.738 0.011 0.000 1.405 202 Q HN 0.409 nan 8.270 nan 0.000 0.419 203 M N 2.391 122.033 119.600 0.070 0.000 2.224 203 M HA 0.328 4.806 4.480 -0.003 0.000 0.281 203 M C -2.182 174.129 176.300 0.019 0.000 1.025 203 M CA -0.407 54.941 55.300 0.080 0.000 0.954 203 M CB 1.814 34.445 32.600 0.051 0.000 1.639 203 M HN 0.649 nan 8.290 nan 0.000 0.461 204 D N 3.214 123.635 120.400 0.034 0.000 2.440 204 D HA 0.814 5.452 4.640 -0.003 0.000 0.239 204 D C 0.028 176.357 176.300 0.047 0.000 1.084 204 D CA 0.862 54.877 54.000 0.024 0.000 0.843 204 D CB 1.236 42.042 40.800 0.011 0.000 1.097 204 D HN 0.950 nan 8.370 nan 0.000 0.531 205 G N 2.169 111.007 108.800 0.063 0.000 2.288 205 G HA2 0.143 4.101 3.960 -0.003 0.000 0.227 205 G HA3 0.143 4.101 3.960 -0.003 0.000 0.227 205 G C -2.038 172.976 174.900 0.191 0.000 1.339 205 G CA -0.807 44.357 45.100 0.107 0.000 1.057 205 G HN 0.329 nan 8.290 nan 0.000 0.470 206 Y N 0.420 120.725 120.300 0.009 0.000 2.298 206 Y HA 0.725 5.273 4.550 -0.003 0.000 0.322 206 Y C -0.845 175.067 175.900 0.020 0.000 1.138 206 Y CA -0.776 57.324 58.100 0.001 0.000 1.127 206 Y CB 0.942 39.404 38.460 0.003 0.000 1.178 206 Y HN 0.638 nan 8.280 nan 0.000 0.428 207 L N 3.793 124.913 121.223 -0.172 0.000 2.327 207 L HA 0.678 5.016 4.340 -0.003 0.000 0.258 207 L C 0.098 176.858 176.870 -0.183 0.000 1.024 207 L CA -1.293 53.492 54.840 -0.092 0.000 0.825 207 L CB 2.617 44.711 42.059 0.057 0.000 1.386 207 L HN 0.635 nan 8.230 nan 0.000 0.417 208 T N -3.065 111.439 114.554 -0.085 0.000 2.788 208 T HA 0.143 4.491 4.350 -0.003 0.000 0.287 208 T C 0.876 175.580 174.700 0.006 0.000 1.007 208 T CA -0.504 61.555 62.100 -0.069 0.000 1.005 208 T CB 1.367 70.218 68.868 -0.027 0.000 1.012 208 T HN 0.736 nan 8.240 nan 0.000 0.530 209 K N 0.397 120.802 120.400 0.010 0.000 2.074 209 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 209 K C 1.412 178.075 176.600 0.105 0.000 1.048 209 K CA 2.093 58.426 56.287 0.075 0.000 0.926 209 K CB -0.358 32.166 32.500 0.039 0.000 0.713 209 K HN 0.617 nan 8.250 nan 0.000 0.444 210 D N 0.628 121.059 120.400 0.052 0.000 2.097 210 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 210 D C 1.817 178.139 176.300 0.038 0.000 0.984 210 D CA 1.224 55.245 54.000 0.034 0.000 0.826 210 D CB -0.189 40.622 40.800 0.019 0.000 0.973 210 D HN 0.393 nan 8.370 nan 0.000 0.460 211 E N -0.068 120.165 120.200 0.054 0.000 2.038 211 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 211 E C 2.012 178.667 176.600 0.091 0.000 1.000 211 E CA 0.695 57.134 56.400 0.064 0.000 0.803 211 E CB -0.295 29.445 29.700 0.067 0.000 0.750 211 E HN 0.286 nan 8.360 nan 0.000 0.448 212 F N 1.320 121.257 119.950 -0.021 0.000 2.095 212 F HA -0.261 4.264 4.527 -0.003 0.000 0.298 212 F C 2.069 177.861 175.800 -0.013 0.000 1.104 212 F CA 1.077 59.066 58.000 -0.019 0.000 1.232 212 F CB 0.039 39.020 39.000 -0.031 0.000 0.987 212 F HN -0.042 nan 8.300 nan 0.000 0.475 213 I N 0.837 121.294 120.570 -0.189 0.000 2.179 213 I HA -0.241 3.927 4.170 -0.003 0.000 0.242 213 I C 2.343 178.324 176.117 -0.226 0.000 1.088 213 I CA 1.343 62.473 61.300 -0.284 0.000 1.357 213 I CB -1.454 36.492 38.000 -0.090 0.000 1.051 213 I HN 0.239 nan 8.210 nan 0.000 0.409 214 E N 0.861 120.989 120.200 -0.121 0.000 2.110 214 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 214 E C 2.319 178.859 176.600 -0.100 0.000 0.988 214 E CA 1.363 57.708 56.400 -0.092 0.000 0.804 214 E CB -0.300 29.377 29.700 -0.039 0.000 0.745 214 E HN 0.467 nan 8.360 nan 0.000 0.458 215 A N 0.985 123.742 122.820 -0.105 0.000 1.858 215 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 215 A C 2.648 180.142 177.584 -0.150 0.000 1.190 215 A CA 1.759 53.747 52.037 -0.082 0.000 0.617 215 A CB -0.818 18.161 19.000 -0.035 0.000 0.827 215 A HN 0.143 nan 8.150 nan 0.000 0.443 216 V N 0.151 119.877 119.914 -0.312 0.000 2.255 216 V HA -0.315 3.803 4.120 -0.003 0.000 0.247 216 V C 2.485 178.473 176.094 -0.176 0.000 1.051 216 V CA 2.499 64.620 62.300 -0.298 0.000 1.018 216 V CB -0.805 30.725 31.823 -0.488 0.000 0.641 216 V HN 0.555 nan 8.190 nan 0.000 0.445 217 K N -0.462 119.836 120.400 -0.170 0.000 2.032 217 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 217 K C 2.118 178.659 176.600 -0.099 0.000 1.048 217 K CA 1.712 57.926 56.287 -0.121 0.000 0.927 217 K CB -0.505 31.925 32.500 -0.116 0.000 0.712 217 K HN 0.255 nan 8.250 nan 0.000 0.441 218 L N 1.127 122.291 121.223 -0.097 0.000 2.012 218 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 218 L C 2.196 179.055 176.870 -0.018 0.000 1.073 218 L CA 2.011 56.809 54.840 -0.068 0.000 0.748 218 L CB -0.794 41.249 42.059 -0.028 0.000 0.891 218 L HN 0.174 nan 8.230 nan 0.000 0.431 219 A N -0.573 122.238 122.820 -0.016 0.000 1.940 219 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 219 A C 2.287 179.881 177.584 0.017 0.000 1.176 219 A CA 2.087 54.134 52.037 0.017 0.000 0.631 219 A CB -0.870 18.129 19.000 -0.003 0.000 0.814 219 A HN 0.530 nan 8.150 nan 0.000 0.446 220 I N -0.545 120.013 120.570 -0.021 0.000 2.226 220 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 220 I C 2.436 178.545 176.117 -0.014 0.000 1.100 220 I CA 1.565 62.849 61.300 -0.026 0.000 1.374 220 I CB -0.222 37.746 38.000 -0.055 0.000 1.057 220 I HN 0.280 nan 8.210 nan 0.000 0.413 221 K N 0.573 120.961 120.400 -0.021 0.000 2.097 221 K HA -0.126 4.192 4.320 -0.003 0.000 0.206 221 K C 2.148 178.759 176.600 0.018 0.000 1.049 221 K CA 1.442 57.721 56.287 -0.014 0.000 0.933 221 K CB -0.454 32.023 32.500 -0.039 0.000 0.717 221 K HN 0.462 nan 8.250 nan 0.000 0.442 222 G N 1.194 110.019 108.800 0.042 0.000 2.404 222 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.215 222 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.215 222 G C 1.646 176.598 174.900 0.087 0.000 1.174 222 G CA 0.834 45.981 45.100 0.078 0.000 0.780 222 G HN 0.338 nan 8.290 nan 0.000 0.537 223 A N 0.848 123.723 122.820 0.092 0.000 1.940 223 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 223 A C 2.283 179.918 177.584 0.086 0.000 1.176 223 A CA 2.009 54.107 52.037 0.101 0.000 0.631 223 A CB -0.358 18.680 19.000 0.063 0.000 0.814 223 A HN 0.385 nan 8.150 nan 0.000 0.446 224 K N -0.544 119.886 120.400 0.050 0.000 2.148 224 K HA 0.007 4.325 4.320 -0.003 0.000 0.204 224 K C 2.100 178.769 176.600 0.115 0.000 1.050 224 K CA 0.977 57.308 56.287 0.074 0.000 0.942 224 K CB -0.211 32.304 32.500 0.026 0.000 0.724 224 K HN 0.461 nan 8.250 nan 0.000 0.446 225 A N 0.593 123.447 122.820 0.057 0.000 2.021 225 A HA -0.019 4.299 4.320 -0.003 0.000 0.216 225 A C 2.183 179.761 177.584 -0.010 0.000 1.163 225 A CA 0.626 52.675 52.037 0.020 0.000 0.676 225 A CB -0.127 18.867 19.000 -0.011 0.000 0.818 225 A HN 0.035 nan 8.150 nan 0.000 0.453 226 V N -1.341 118.572 119.914 -0.002 0.000 2.427 226 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 226 V C 2.297 178.424 176.094 0.056 0.000 1.051 226 V CA 1.913 64.185 62.300 -0.048 0.000 1.048 226 V CB -0.970 30.852 31.823 -0.001 0.000 0.666 226 V HN 0.723 nan 8.190 nan 0.000 0.456 227 Y N 0.968 121.258 120.300 -0.016 0.000 2.224 227 Y HA -0.221 4.327 4.550 -0.003 0.000 0.289 227 Y C 2.651 178.545 175.900 -0.011 0.000 1.146 227 Y CA 1.600 59.699 58.100 -0.001 0.000 1.182 227 Y CB -0.159 38.306 38.460 0.008 0.000 0.983 227 Y HN 0.196 nan 8.280 nan 0.000 0.524 228 Q N 0.709 120.514 119.800 0.008 0.000 2.135 228 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 228 Q C 2.077 178.002 176.000 -0.125 0.000 0.981 228 Q CA 1.805 57.551 55.803 -0.095 0.000 0.856 228 Q CB -0.278 28.444 28.738 -0.027 0.000 0.902 228 Q HN 0.542 nan 8.270 nan 0.000 0.425 229 K N 0.207 120.549 120.400 -0.096 0.000 2.155 229 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 229 K C 2.212 178.751 176.600 -0.101 0.000 1.052 229 K CA 0.734 56.960 56.287 -0.102 0.000 0.948 229 K CB 0.056 32.480 32.500 -0.126 0.000 0.728 229 K HN 0.246 nan 8.250 nan 0.000 0.448 230 Q N 0.491 120.230 119.800 -0.102 0.000 2.020 230 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 230 Q C 2.113 178.034 176.000 -0.133 0.000 0.982 230 Q CA 1.394 57.142 55.803 -0.092 0.000 0.838 230 Q CB -0.066 28.640 28.738 -0.054 0.000 0.899 230 Q HN 0.223 nan 8.270 nan 0.000 0.423 231 R N 0.389 120.747 120.500 -0.236 0.000 2.103 231 R HA -0.195 4.143 4.340 -0.003 0.000 0.242 231 R C 2.182 178.418 176.300 -0.106 0.000 1.142 231 R CA 1.397 57.372 56.100 -0.208 0.000 0.960 231 R CB -0.182 29.928 30.300 -0.316 0.000 0.858 231 R HN 0.158 nan 8.270 nan 0.000 0.439 232 E N 0.650 120.788 120.200 -0.104 0.000 2.106 232 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 232 E C 1.778 178.343 176.600 -0.058 0.000 0.984 232 E CA 1.422 57.782 56.400 -0.067 0.000 0.806 232 E CB -0.138 29.523 29.700 -0.065 0.000 0.750 232 E HN 0.341 nan 8.360 nan 0.000 0.458 233 A N 0.211 122.989 122.820 -0.069 0.000 1.930 233 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 233 A C 2.271 179.797 177.584 -0.097 0.000 1.175 233 A CA 1.192 53.188 52.037 -0.068 0.000 0.627 233 A CB -0.575 18.390 19.000 -0.057 0.000 0.815 233 A HN 0.313 nan 8.150 nan 0.000 0.443 234 L N -0.737 120.428 121.223 -0.097 0.000 2.044 234 L HA -0.168 4.170 4.340 -0.003 0.000 0.205 234 L C 2.589 179.390 176.870 -0.114 0.000 1.075 234 L CA 1.465 56.214 54.840 -0.151 0.000 0.747 234 L CB -0.488 41.556 42.059 -0.025 0.000 0.903 234 L HN 0.358 nan 8.230 nan 0.000 0.435 235 K N 0.097 120.515 120.400 0.030 0.000 2.020 235 K HA -0.270 4.048 4.320 -0.003 0.000 0.212 235 K C 2.009 178.625 176.600 0.026 0.000 1.050 235 K CA 1.772 58.116 56.287 0.094 0.000 0.929 235 K CB -0.216 32.311 32.500 0.046 0.000 0.714 235 K HN 0.102 nan 8.250 nan 0.000 0.443 236 E N 1.070 121.253 120.200 -0.029 0.000 2.136 236 E HA -0.234 4.114 4.350 -0.003 0.000 0.202 236 E C 1.853 178.412 176.600 -0.068 0.000 1.019 236 E CA 1.641 58.017 56.400 -0.040 0.000 0.819 236 E CB -0.026 29.647 29.700 -0.046 0.000 0.739 236 E HN 0.205 nan 8.360 nan 0.000 0.458 237 K N -0.949 119.353 120.400 -0.165 0.000 2.155 237 K HA -0.137 4.181 4.320 -0.003 0.000 0.203 237 K C 1.713 178.185 176.600 -0.214 0.000 1.052 237 K CA 1.174 57.315 56.287 -0.245 0.000 0.948 237 K CB -0.167 32.077 32.500 -0.428 0.000 0.728 237 K HN 0.304 nan 8.250 nan 0.000 0.448 238 Y N 0.351 120.646 120.300 -0.010 0.000 2.475 238 Y HA -0.044 4.504 4.550 -0.003 0.000 0.289 238 Y C 1.936 177.832 175.900 -0.008 0.000 1.121 238 Y CA -0.056 58.039 58.100 -0.008 0.000 1.257 238 Y CB 0.228 38.681 38.460 -0.010 0.000 1.026 238 Y HN -0.028 nan 8.280 nan 0.000 0.555 239 L N 0.078 121.368 121.223 0.113 0.000 2.109 239 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 239 L C 2.180 179.073 176.870 0.038 0.000 1.086 239 L CA 1.510 56.387 54.840 0.062 0.000 0.760 239 L CB -0.287 41.794 42.059 0.036 0.000 0.910 239 L HN 0.042 nan 8.230 nan 0.000 0.437 240 K N -0.021 120.389 120.400 0.017 0.000 2.025 240 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 240 K C 2.061 178.672 176.600 0.018 0.000 1.049 240 K CA 1.862 58.151 56.287 0.005 0.000 0.933 240 K CB -0.361 32.127 32.500 -0.019 0.000 0.714 240 K HN 0.334 nan 8.250 nan 0.000 0.438 241 I N -1.264 119.326 120.570 0.035 0.000 2.394 241 I HA -0.092 4.076 4.170 -0.003 0.000 0.251 241 I C 1.941 178.089 176.117 0.052 0.000 1.136 241 I CA 1.376 62.707 61.300 0.051 0.000 1.425 241 I CB -0.496 37.555 38.000 0.086 0.000 1.079 241 I HN -0.111 nan 8.210 nan 0.000 0.425 242 A N -0.137 122.718 122.820 0.059 0.000 2.259 242 A HA -0.020 4.298 4.320 -0.003 0.000 0.212 242 A C 1.086 178.686 177.584 0.027 0.000 1.178 242 A CA 0.594 52.656 52.037 0.042 0.000 0.734 242 A CB -0.928 18.098 19.000 0.044 0.000 0.774 242 A HN 0.686 nan 8.150 nan 0.000 0.481 243 Q N 0.438 120.252 119.800 0.023 0.000 2.347 243 Q HA 0.430 4.768 4.340 -0.003 0.000 0.262 243 Q C -0.638 175.370 176.000 0.014 0.000 0.980 243 Q CA -0.318 55.494 55.803 0.015 0.000 0.867 243 Q CB 1.269 30.014 28.738 0.011 0.000 1.242 243 Q HN 0.487 nan 8.270 nan 0.000 0.453 244 E N 0.000 120.207 120.200 0.011 0.000 2.725 244 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 244 E CA 0.000 56.406 56.400 0.009 0.000 0.976 244 E CB 0.000 29.704 29.700 0.007 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440