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 2htm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDTWKVGPVE LKSRLILGSG KYEDFGVMRE AIAAAKAEVV TVSVRRVELK DATA SEQUENCE APGHVGLLEA LEGVRLLPNT AGARTAEEAV RLARLGRLLT GERWVKLEVI DATA SEQUENCE PDPTYLLPDP LETLKAAERL IEEDFLVLPY MGPDLVLAKR LAALGTATVM DATA SEQUENCE PLAAPIGSGW GVRTRALLEL FAREKASLPP VVVDAGLGLP SHAAEVMELG DATA SEQUENCE LDAVLVNTAI AEAQDPPAMA EAFRLAVEAG RKAYLAGPMR P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.076 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 D N 2.926 123.383 120.400 0.096 0.000 2.622 2 D HA 0.323 4.961 4.640 -0.003 0.000 0.262 2 D C 0.089 176.496 176.300 0.179 0.000 1.189 2 D CA 0.238 54.310 54.000 0.120 0.000 0.985 2 D CB 0.740 41.605 40.800 0.109 0.000 0.994 2 D HN 0.548 nan 8.370 nan 0.000 0.513 3 T N -0.570 114.088 114.554 0.173 0.000 2.922 3 T HA 0.586 4.934 4.350 -0.003 0.000 0.285 3 T C 0.044 174.933 174.700 0.315 0.000 1.005 3 T CA -0.977 61.254 62.100 0.220 0.000 1.061 3 T CB 0.952 69.879 68.868 0.098 0.000 1.007 3 T HN 0.338 nan 8.240 nan 0.000 0.502 4 W N 0.000 121.331 121.300 0.051 0.000 2.882 4 W HA 0.675 5.333 4.660 -0.003 0.000 0.345 4 W C -1.425 175.131 176.519 0.063 0.000 1.125 4 W CA -1.441 55.935 57.345 0.052 0.000 1.167 4 W CB 1.066 30.553 29.460 0.046 0.000 1.431 4 W HN 0.562 nan 8.180 nan 0.000 0.543 5 K N 2.264 122.683 120.400 0.033 0.000 2.358 5 K HA 0.353 4.671 4.320 -0.003 0.000 0.260 5 K C -0.786 175.778 176.600 -0.060 0.000 0.956 5 K CA -0.961 55.252 56.287 -0.123 0.000 0.834 5 K CB 3.089 35.582 32.500 -0.012 0.000 1.102 5 K HN 0.374 nan 8.250 nan 0.000 0.431 6 V N 3.786 123.592 119.914 -0.179 0.000 2.258 6 V HA 0.383 4.501 4.120 -0.003 0.000 0.258 6 V C 0.517 176.670 176.094 0.098 0.000 1.121 6 V CA 1.023 63.330 62.300 0.012 0.000 0.942 6 V CB -0.854 30.961 31.823 -0.013 0.000 1.170 6 V HN 1.073 nan 8.190 nan 0.000 0.487 7 G N 7.660 116.512 108.800 0.086 0.000 2.531 7 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.274 7 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.274 7 G C -1.256 173.657 174.900 0.022 0.000 1.159 7 G CA 0.208 45.347 45.100 0.066 0.000 0.969 7 G HN 0.641 nan 8.290 nan 0.000 0.554 8 P HA 0.293 nan 4.420 nan 0.000 0.245 8 P C 0.465 177.729 177.300 -0.060 0.000 1.206 8 P CA 0.511 63.592 63.100 -0.032 0.000 0.781 8 P CB 0.168 31.840 31.700 -0.046 0.000 0.994 9 V N 1.494 121.373 119.914 -0.059 0.000 2.432 9 V HA 0.159 4.277 4.120 -0.003 0.000 0.271 9 V C 0.629 176.643 176.094 -0.133 0.000 1.046 9 V CA -0.577 61.667 62.300 -0.093 0.000 0.945 9 V CB 0.731 32.523 31.823 -0.051 0.000 0.992 9 V HN 0.048 nan 8.190 nan 0.000 0.471 10 E N 5.410 125.532 120.200 -0.131 0.000 2.152 10 E HA 0.463 4.811 4.350 -0.003 0.000 0.285 10 E C -1.022 175.451 176.600 -0.211 0.000 1.043 10 E CA -0.368 55.934 56.400 -0.162 0.000 0.839 10 E CB 0.669 30.317 29.700 -0.086 0.000 1.069 10 E HN 0.617 nan 8.360 nan 0.000 0.399 11 L N 4.515 125.478 121.223 -0.433 0.000 2.334 11 L HA 0.384 4.722 4.340 -0.003 0.000 0.272 11 L C 0.617 177.394 176.870 -0.156 0.000 1.020 11 L CA -0.733 53.868 54.840 -0.399 0.000 0.812 11 L CB 1.481 43.035 42.059 -0.841 0.000 1.264 11 L HN 0.545 nan 8.230 nan 0.000 0.439 12 K N 0.102 120.547 120.400 0.075 0.000 2.274 12 K HA 0.108 4.426 4.320 -0.003 0.000 0.219 12 K C 0.586 177.391 176.600 0.341 0.000 1.058 12 K CA 0.053 56.459 56.287 0.199 0.000 0.920 12 K CB -0.069 32.502 32.500 0.118 0.000 1.124 12 K HN 0.456 nan 8.250 nan 0.000 0.464 13 S N 1.216 117.076 115.700 0.267 0.000 2.552 13 S HA 0.003 4.471 4.470 -0.003 0.000 0.289 13 S C 0.401 175.227 174.600 0.377 0.000 1.304 13 S CA -0.026 58.324 58.200 0.250 0.000 1.063 13 S CB 0.306 63.609 63.200 0.172 0.000 0.848 13 S HN 0.213 nan 8.310 nan 0.000 0.499 14 R N 2.352 122.953 120.500 0.169 0.000 2.552 14 R HA 0.283 4.621 4.340 -0.003 0.000 0.314 14 R C -0.800 175.481 176.300 -0.031 0.000 1.041 14 R CA -0.264 55.813 56.100 -0.038 0.000 1.076 14 R CB 0.152 30.332 30.300 -0.201 0.000 1.290 14 R HN 0.424 nan 8.270 nan 0.000 0.563 15 L N 1.474 122.735 121.223 0.063 0.000 2.318 15 L HA 0.467 4.805 4.340 -0.003 0.000 0.277 15 L C -0.736 176.161 176.870 0.046 0.000 1.008 15 L CA -0.451 54.410 54.840 0.034 0.000 0.846 15 L CB 0.971 43.064 42.059 0.057 0.000 1.220 15 L HN -0.017 nan 8.230 nan 0.000 0.423 16 I N 4.919 125.495 120.570 0.011 0.000 2.566 16 I HA 0.398 4.566 4.170 -0.003 0.000 0.303 16 I C -0.488 175.605 176.117 -0.040 0.000 0.983 16 I CA -0.749 60.555 61.300 0.007 0.000 1.235 16 I CB 1.606 39.608 38.000 0.003 0.000 1.386 16 I HN 0.435 nan 8.210 nan 0.000 0.494 17 L N 3.241 124.449 121.223 -0.026 0.000 2.354 17 L HA 0.653 4.991 4.340 -0.003 0.000 0.269 17 L C 0.205 177.068 176.870 -0.012 0.000 1.005 17 L CA -0.609 54.217 54.840 -0.023 0.000 0.819 17 L CB 2.077 44.138 42.059 0.004 0.000 1.311 17 L HN 0.655 nan 8.230 nan 0.000 0.423 18 G N -0.374 108.432 108.800 0.009 0.000 2.509 18 G HA2 0.453 4.411 3.960 -0.003 0.000 0.328 18 G HA3 0.453 4.411 3.960 -0.003 0.000 0.328 18 G C 0.173 175.160 174.900 0.146 0.000 1.194 18 G CA -0.244 44.873 45.100 0.029 0.000 0.967 18 G HN 0.639 nan 8.290 nan 0.000 0.488 19 S N -0.901 114.884 115.700 0.142 0.000 2.650 19 S HA 0.379 4.847 4.470 -0.003 0.000 0.240 19 S C 0.910 175.724 174.600 0.357 0.000 1.007 19 S CA 0.018 58.368 58.200 0.251 0.000 0.984 19 S CB 0.552 63.806 63.200 0.089 0.000 0.910 19 S HN 0.885 nan 8.310 nan 0.000 0.509 20 G N 0.802 109.715 108.800 0.190 0.000 2.448 20 G HA2 0.522 4.480 3.960 -0.003 0.000 0.285 20 G HA3 0.522 4.480 3.960 -0.003 0.000 0.285 20 G C 0.164 175.046 174.900 -0.029 0.000 1.176 20 G CA -0.775 44.378 45.100 0.089 0.000 0.852 20 G HN 0.244 nan 8.290 nan 0.000 0.530 21 K N -0.948 119.438 120.400 -0.023 0.000 3.548 21 K HA -0.184 4.134 4.320 -0.003 0.000 0.296 21 K C -0.394 176.117 176.600 -0.147 0.000 1.324 21 K CA 0.773 56.989 56.287 -0.117 0.000 0.976 21 K CB -1.481 30.896 32.500 -0.205 0.000 1.294 21 K HN 0.524 nan 8.250 nan 0.000 0.464 22 Y N 1.919 122.237 120.300 0.030 0.000 2.442 22 Y HA 0.016 4.564 4.550 -0.003 0.000 0.330 22 Y C 1.720 177.616 175.900 -0.008 0.000 1.129 22 Y CA 0.355 58.475 58.100 0.033 0.000 1.365 22 Y CB 0.636 39.148 38.460 0.087 0.000 1.233 22 Y HN 0.063 nan 8.280 nan 0.000 0.529 23 E N 1.298 121.571 120.200 0.121 0.000 2.072 23 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 23 E C -0.193 176.362 176.600 -0.075 0.000 0.982 23 E CA 1.147 57.552 56.400 0.009 0.000 0.803 23 E CB 0.208 29.911 29.700 0.006 0.000 0.755 23 E HN 0.724 nan 8.360 nan 0.000 0.453 24 D N -1.662 118.717 120.400 -0.035 0.000 2.601 24 D HA 0.051 4.689 4.640 -0.003 0.000 0.230 24 D C 0.015 176.306 176.300 -0.016 0.000 1.106 24 D CA -0.596 53.316 54.000 -0.147 0.000 0.873 24 D CB 1.009 41.762 40.800 -0.078 0.000 1.515 24 D HN -0.168 nan 8.370 nan 0.000 0.468 25 F N 0.914 120.864 119.950 -0.000 0.000 2.451 25 F HA 0.100 4.625 4.527 -0.003 0.000 0.299 25 F C 2.463 178.227 175.800 -0.060 0.000 1.101 25 F CA 0.782 58.758 58.000 -0.041 0.000 1.436 25 F CB -0.755 38.225 39.000 -0.034 0.000 1.074 25 F HN 0.654 nan 8.300 nan 0.000 0.553 26 G N -0.346 108.532 108.800 0.130 0.000 2.394 26 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.214 26 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.214 26 G C 1.843 176.763 174.900 0.033 0.000 1.176 26 G CA 0.875 46.014 45.100 0.065 0.000 0.786 26 G HN 0.248 nan 8.290 nan 0.000 0.533 27 V N 0.690 120.629 119.914 0.041 0.000 2.667 27 V HA -0.078 4.040 4.120 -0.003 0.000 0.252 27 V C 2.618 178.688 176.094 -0.040 0.000 1.065 27 V CA 1.781 64.106 62.300 0.041 0.000 1.083 27 V CB -0.161 31.723 31.823 0.102 0.000 0.692 27 V HN 0.438 nan 8.190 nan 0.000 0.468 28 M N -0.222 119.291 119.600 -0.145 0.000 2.077 28 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 28 M C 2.393 178.522 176.300 -0.285 0.000 1.070 28 M CA 1.972 56.973 55.300 -0.498 0.000 1.125 28 M CB -0.221 32.127 32.600 -0.421 0.000 1.339 28 M HN 0.146 nan 8.290 nan 0.000 0.409 29 R N 0.107 120.527 120.500 -0.134 0.000 2.083 29 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 29 R C 1.925 178.190 176.300 -0.058 0.000 1.137 29 R CA 2.127 58.174 56.100 -0.088 0.000 0.951 29 R CB -0.307 29.965 30.300 -0.047 0.000 0.851 29 R HN 0.492 nan 8.270 nan 0.000 0.434 30 E N -0.166 120.013 120.200 -0.036 0.000 2.049 30 E HA -0.268 4.080 4.350 -0.003 0.000 0.198 30 E C 1.959 178.557 176.600 -0.004 0.000 1.007 30 E CA 1.513 57.908 56.400 -0.008 0.000 0.809 30 E CB -0.209 29.498 29.700 0.011 0.000 0.749 30 E HN 0.512 nan 8.360 nan 0.000 0.450 31 A N 1.112 123.921 122.820 -0.018 0.000 1.883 31 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 31 A C 2.195 179.783 177.584 0.007 0.000 1.186 31 A CA 1.400 53.449 52.037 0.020 0.000 0.624 31 A CB -0.704 18.321 19.000 0.041 0.000 0.822 31 A HN 0.170 nan 8.150 nan 0.000 0.444 32 I N -0.194 120.347 120.570 -0.048 0.000 2.208 32 I HA -0.303 3.864 4.170 -0.003 0.000 0.245 32 I C 2.921 179.039 176.117 0.001 0.000 1.097 32 I CA 1.171 62.455 61.300 -0.027 0.000 1.363 32 I CB -0.257 37.708 38.000 -0.059 0.000 1.051 32 I HN 0.359 nan 8.210 nan 0.000 0.413 33 A N 0.432 123.250 122.820 -0.003 0.000 1.969 33 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 33 A C 2.486 180.085 177.584 0.025 0.000 1.169 33 A CA 1.652 53.696 52.037 0.010 0.000 0.635 33 A CB -0.720 18.283 19.000 0.005 0.000 0.810 33 A HN 0.431 nan 8.150 nan 0.000 0.445 34 A N -0.453 122.386 122.820 0.031 0.000 2.014 34 A HA 0.299 4.617 4.320 -0.003 0.000 0.218 34 A C 2.294 179.914 177.584 0.060 0.000 1.163 34 A CA 1.596 53.660 52.037 0.046 0.000 0.652 34 A CB -0.613 18.419 19.000 0.054 0.000 0.808 34 A HN 0.966 nan 8.150 nan 0.000 0.449 35 A N -1.356 121.501 122.820 0.061 0.000 2.123 35 A HA 0.208 4.526 4.320 -0.003 0.000 0.214 35 A C 1.165 178.788 177.584 0.065 0.000 1.152 35 A CA 0.897 52.978 52.037 0.074 0.000 0.728 35 A CB -0.289 18.750 19.000 0.065 0.000 0.814 35 A HN 0.429 nan 8.150 nan 0.000 0.464 36 K N -1.652 118.779 120.400 0.051 0.000 3.069 36 K HA -0.194 4.124 4.320 -0.003 0.000 0.267 36 K C 0.221 176.856 176.600 0.059 0.000 1.082 36 K CA 0.283 56.600 56.287 0.051 0.000 0.782 36 K CB -2.135 30.398 32.500 0.056 0.000 1.230 36 K HN 0.722 nan 8.250 nan 0.000 0.488 37 A N 0.623 123.474 122.820 0.052 0.000 2.388 37 A HA 0.243 4.561 4.320 -0.003 0.000 0.257 37 A C 0.984 178.603 177.584 0.060 0.000 1.095 37 A CA -0.206 51.867 52.037 0.061 0.000 0.791 37 A CB 0.419 19.444 19.000 0.043 0.000 1.029 37 A HN 0.367 nan 8.150 nan 0.000 0.489 38 E N 0.522 120.771 120.200 0.081 0.000 2.201 38 E HA 0.129 4.477 4.350 -0.003 0.000 0.193 38 E C -0.422 176.235 176.600 0.095 0.000 0.957 38 E CA 0.503 56.952 56.400 0.082 0.000 0.858 38 E CB 0.463 30.218 29.700 0.092 0.000 0.816 38 E HN 0.441 nan 8.360 nan 0.000 0.475 39 V N 1.762 121.731 119.914 0.092 0.000 2.448 39 V HA 0.334 4.452 4.120 -0.003 0.000 0.295 39 V C -0.372 175.737 176.094 0.024 0.000 1.025 39 V CA -0.800 61.547 62.300 0.080 0.000 0.859 39 V CB 1.838 33.672 31.823 0.018 0.000 0.988 39 V HN -0.141 nan 8.190 nan 0.000 0.431 40 V N 2.978 122.907 119.914 0.024 0.000 2.864 40 V HA 0.541 4.659 4.120 -0.003 0.000 0.314 40 V C 0.198 176.284 176.094 -0.014 0.000 1.073 40 V CA -0.481 61.818 62.300 -0.003 0.000 0.956 40 V CB 2.553 34.372 31.823 -0.005 0.000 1.023 40 V HN 0.909 nan 8.190 nan 0.000 0.435 41 T N 3.550 118.088 114.554 -0.027 0.000 2.837 41 T HA 0.655 5.003 4.350 -0.003 0.000 0.285 41 T C -0.347 174.346 174.700 -0.012 0.000 0.984 41 T CA -0.327 61.751 62.100 -0.037 0.000 1.049 41 T CB 1.375 70.205 68.868 -0.064 0.000 0.947 41 T HN 0.779 nan 8.240 nan 0.000 0.472 42 V N 0.064 119.976 119.914 -0.004 0.000 3.078 42 V HA 0.889 5.007 4.120 -0.003 0.000 0.311 42 V C -0.374 175.724 176.094 0.006 0.000 1.138 42 V CA -0.867 61.437 62.300 0.007 0.000 1.007 42 V CB 2.212 34.043 31.823 0.013 0.000 1.045 42 V HN 0.749 nan 8.190 nan 0.000 0.432 43 S N 0.736 116.442 115.700 0.010 0.000 2.621 43 S HA 0.819 5.287 4.470 -0.003 0.000 0.302 43 S C -0.640 173.968 174.600 0.014 0.000 1.093 43 S CA -0.560 57.643 58.200 0.004 0.000 1.017 43 S CB 1.860 65.060 63.200 -0.001 0.000 1.077 43 S HN 0.817 nan 8.310 nan 0.000 0.517 44 V N 3.693 123.611 119.914 0.007 0.000 2.370 44 V HA 0.701 4.819 4.120 -0.003 0.000 0.283 44 V C -0.113 175.981 176.094 0.000 0.000 1.023 44 V CA -0.519 61.785 62.300 0.008 0.000 0.857 44 V CB 0.821 32.650 31.823 0.010 0.000 0.985 44 V HN 0.976 nan 8.190 nan 0.000 0.443 45 R N 2.938 123.438 120.500 -0.001 0.000 2.741 45 R HA 0.637 4.975 4.340 -0.003 0.000 0.274 45 R C -0.852 175.440 176.300 -0.014 0.000 1.029 45 R CA -1.293 54.804 56.100 -0.006 0.000 0.880 45 R CB 1.078 31.378 30.300 -0.001 0.000 1.264 45 R HN 0.352 nan 8.270 nan 0.000 0.465 46 R N 0.543 121.034 120.500 -0.015 0.000 2.537 46 R HA 0.087 4.425 4.340 -0.003 0.000 0.281 46 R C -0.332 175.950 176.300 -0.030 0.000 0.988 46 R CA 0.072 56.158 56.100 -0.023 0.000 1.077 46 R CB 0.403 30.694 30.300 -0.016 0.000 0.932 46 R HN 0.318 nan 8.270 nan 0.000 0.409 47 V N 5.944 125.821 119.914 -0.061 0.000 2.421 47 V HA -0.043 4.075 4.120 -0.003 0.000 0.271 47 V C 0.726 176.799 176.094 -0.036 0.000 1.031 47 V CA -0.015 62.237 62.300 -0.079 0.000 1.032 47 V CB 0.136 31.855 31.823 -0.174 0.000 1.009 47 V HN 0.751 nan 8.190 nan 0.000 0.477 48 E N 5.445 125.642 120.200 -0.006 0.000 2.465 48 E HA -0.043 4.305 4.350 -0.003 0.000 0.260 48 E C 1.113 177.716 176.600 0.006 0.000 0.980 48 E CA -0.246 56.157 56.400 0.005 0.000 0.927 48 E CB 1.174 30.886 29.700 0.019 0.000 0.934 48 E HN 0.611 nan 8.360 nan 0.000 0.459 49 L N 2.657 123.881 121.223 0.002 0.000 1.978 49 L HA -0.201 4.137 4.340 -0.003 0.000 0.218 49 L C 0.830 177.709 176.870 0.015 0.000 1.075 49 L CA 1.722 56.565 54.840 0.004 0.000 0.767 49 L CB -0.054 42.007 42.059 0.003 0.000 0.890 49 L HN 0.505 nan 8.230 nan 0.000 0.434 50 K N 0.513 120.923 120.400 0.017 0.000 2.312 50 K HA 0.317 4.635 4.320 -0.003 0.000 0.287 50 K C 0.190 176.810 176.600 0.034 0.000 1.062 50 K CA 0.391 56.691 56.287 0.022 0.000 0.934 50 K CB 0.776 33.285 32.500 0.015 0.000 1.027 50 K HN 0.384 nan 8.250 nan 0.000 0.478 51 A N 4.224 127.070 122.820 0.042 0.000 1.978 51 A HA -0.105 4.213 4.320 -0.003 0.000 0.260 51 A C -2.123 175.512 177.584 0.085 0.000 1.340 51 A CA -0.527 51.544 52.037 0.057 0.000 0.740 51 A CB -1.442 17.581 19.000 0.039 0.000 1.189 51 A HN 0.496 nan 8.150 nan 0.000 0.299 52 P HA 0.433 nan 4.420 nan 0.000 0.292 52 P C 0.724 178.188 177.300 0.272 0.000 1.326 52 P CA 0.543 63.774 63.100 0.218 0.000 0.787 52 P CB 1.091 32.941 31.700 0.250 0.000 0.903 53 G N 2.605 111.537 108.800 0.220 0.000 3.379 53 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.253 53 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.253 53 G C 1.145 176.155 174.900 0.183 0.000 1.262 53 G CA -0.176 45.045 45.100 0.201 0.000 0.959 53 G HN 0.686 nan 8.290 nan 0.000 0.524 54 H N -0.881 118.251 119.070 0.102 0.000 2.421 54 H HA -0.051 4.503 4.556 -0.003 0.000 0.298 54 H C 1.801 177.120 175.328 -0.014 0.000 1.087 54 H CA 1.262 57.335 56.048 0.042 0.000 1.330 54 H CB -0.581 29.200 29.762 0.032 0.000 1.388 54 H HN 0.181 nan 8.280 nan 0.000 0.526 55 V N 1.400 120.725 119.914 -0.981 0.000 2.667 55 V HA -0.074 4.044 4.120 -0.003 0.000 0.252 55 V C 2.948 178.883 176.094 -0.265 0.000 1.065 55 V CA 1.361 63.325 62.300 -0.561 0.000 1.083 55 V CB -0.831 30.666 31.823 -0.543 0.000 0.692 55 V HN 0.657 nan 8.190 nan 0.000 0.468 56 G N 0.049 108.743 108.800 -0.178 0.000 2.408 56 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 56 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 56 G C 1.569 176.302 174.900 -0.278 0.000 1.150 56 G CA 0.976 46.041 45.100 -0.058 0.000 0.776 56 G HN 0.475 nan 8.290 nan 0.000 0.542 57 L N 0.434 121.336 121.223 -0.535 0.000 2.027 57 L HA 0.142 4.480 4.340 -0.003 0.000 0.206 57 L C 2.669 179.262 176.870 -0.462 0.000 1.074 57 L CA 1.250 55.522 54.840 -0.948 0.000 0.745 57 L CB -0.319 41.289 42.059 -0.753 0.000 0.898 57 L HN 0.168 nan 8.230 nan 0.000 0.433 58 L N -0.152 120.907 121.223 -0.273 0.000 2.081 58 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 58 L C 2.599 179.379 176.870 -0.150 0.000 1.080 58 L CA 1.955 56.694 54.840 -0.167 0.000 0.754 58 L CB -0.797 41.194 42.059 -0.114 0.000 0.893 58 L HN 0.527 nan 8.230 nan 0.000 0.433 59 E N 0.507 120.612 120.200 -0.158 0.000 2.358 59 E HA -0.131 4.217 4.350 -0.003 0.000 0.195 59 E C 2.011 178.543 176.600 -0.113 0.000 1.010 59 E CA 0.807 57.142 56.400 -0.109 0.000 0.856 59 E CB 0.191 29.843 29.700 -0.080 0.000 0.795 59 E HN 0.444 nan 8.360 nan 0.000 0.504 60 A N 0.810 123.514 122.820 -0.194 0.000 2.072 60 A HA 0.111 4.429 4.320 -0.003 0.000 0.216 60 A C 1.746 179.232 177.584 -0.163 0.000 1.156 60 A CA 0.224 52.156 52.037 -0.174 0.000 0.701 60 A CB 0.072 18.890 19.000 -0.304 0.000 0.816 60 A HN 0.287 nan 8.150 nan 0.000 0.458 61 L N 0.558 121.675 121.223 -0.176 0.000 2.872 61 L HA 0.176 4.514 4.340 -0.003 0.000 0.245 61 L C 0.347 177.171 176.870 -0.078 0.000 1.211 61 L CA -0.189 54.575 54.840 -0.127 0.000 1.013 61 L CB -0.229 41.748 42.059 -0.136 0.000 1.326 61 L HN 0.563 nan 8.230 nan 0.000 0.525 62 E N 0.269 120.426 120.200 -0.071 0.000 2.354 62 E HA 0.392 4.740 4.350 -0.003 0.000 0.269 62 E C 1.019 177.600 176.600 -0.031 0.000 1.036 62 E CA 0.503 56.874 56.400 -0.047 0.000 0.876 62 E CB 1.049 30.721 29.700 -0.047 0.000 1.009 62 E HN 0.249 nan 8.360 nan 0.000 0.416 63 G N 1.679 110.467 108.800 -0.021 0.000 2.176 63 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.232 63 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.232 63 G C -0.183 174.717 174.900 0.000 0.000 0.986 63 G CA -0.021 45.072 45.100 -0.011 0.000 0.643 63 G HN 0.570 nan 8.290 nan 0.000 0.522 64 V N 0.104 120.020 119.914 0.003 0.000 3.040 64 V HA 0.671 4.789 4.120 -0.003 0.000 0.312 64 V C 0.391 176.513 176.094 0.047 0.000 1.115 64 V CA -1.146 61.169 62.300 0.025 0.000 0.998 64 V CB 1.996 33.828 31.823 0.015 0.000 1.042 64 V HN 0.301 nan 8.190 nan 0.000 0.433 65 R N 2.015 122.574 120.500 0.099 0.000 2.297 65 R HA 0.587 4.925 4.340 -0.003 0.000 0.308 65 R C -0.994 175.445 176.300 0.231 0.000 1.029 65 R CA -0.487 55.710 56.100 0.161 0.000 0.929 65 R CB 0.968 31.408 30.300 0.234 0.000 1.046 65 R HN 0.527 nan 8.270 nan 0.000 0.461 66 L N 4.400 125.749 121.223 0.210 0.000 2.331 66 L HA 0.250 4.588 4.340 -0.003 0.000 0.278 66 L C -0.356 176.734 176.870 0.367 0.000 1.106 66 L CA -0.543 54.416 54.840 0.198 0.000 0.824 66 L CB 0.789 42.921 42.059 0.122 0.000 1.142 66 L HN 0.347 nan 8.230 nan 0.000 0.443 67 L N 7.275 128.601 121.223 0.171 0.000 2.313 67 L HA 0.531 4.869 4.340 -0.003 0.000 0.273 67 L C -2.340 174.543 176.870 0.021 0.000 1.028 67 L CA -1.805 53.045 54.840 0.017 0.000 0.871 67 L CB 0.909 42.758 42.059 -0.350 0.000 1.242 67 L HN 0.235 nan 8.230 nan 0.000 0.434 68 P HA 0.188 nan 4.420 nan 0.000 0.274 68 P C -1.297 176.011 177.300 0.015 0.000 1.231 68 P CA -0.153 62.987 63.100 0.067 0.000 0.790 68 P CB 0.749 32.513 31.700 0.107 0.000 0.951 69 N N -0.656 118.038 118.700 -0.011 0.000 2.457 69 N HA 0.409 5.147 4.740 -0.003 0.000 0.290 69 N C -0.249 175.238 175.510 -0.038 0.000 1.232 69 N CA -0.793 52.233 53.050 -0.040 0.000 0.852 69 N CB 1.208 39.653 38.487 -0.070 0.000 1.313 69 N HN 0.276 nan 8.380 nan 0.000 0.522 70 T N -2.810 111.713 114.554 -0.052 0.000 3.242 70 T HA 0.439 4.787 4.350 -0.003 0.000 0.253 70 T C 0.319 174.989 174.700 -0.050 0.000 0.946 70 T CA -0.800 61.271 62.100 -0.048 0.000 0.944 70 T CB -0.641 68.195 68.868 -0.054 0.000 1.122 70 T HN 0.672 nan 8.240 nan 0.000 0.546 71 A N 0.248 123.033 122.820 -0.058 0.000 2.488 71 A HA 0.619 4.937 4.320 -0.003 0.000 0.249 71 A C 1.630 179.187 177.584 -0.046 0.000 1.083 71 A CA 0.244 52.241 52.037 -0.067 0.000 0.768 71 A CB -0.776 18.178 19.000 -0.077 0.000 1.017 71 A HN 1.604 nan 8.150 nan 0.000 0.496 72 G N 0.850 109.624 108.800 -0.044 0.000 2.213 72 G HA2 0.142 4.100 3.960 -0.003 0.000 0.236 72 G HA3 0.142 4.100 3.960 -0.003 0.000 0.236 72 G C 0.590 175.475 174.900 -0.024 0.000 0.991 72 G CA 0.248 45.329 45.100 -0.031 0.000 0.629 72 G HN 2.182 nan 8.290 nan 0.000 0.517 73 A N -0.025 122.780 122.820 -0.024 0.000 2.454 73 A HA 0.747 5.065 4.320 -0.003 0.000 0.260 73 A C 1.127 178.706 177.584 -0.008 0.000 1.106 73 A CA 0.904 52.931 52.037 -0.018 0.000 0.780 73 A CB 0.331 19.318 19.000 -0.022 0.000 1.044 73 A HN 0.415 nan 8.150 nan 0.000 0.498 74 R N 0.358 120.855 120.500 -0.006 0.000 2.237 74 R HA 0.122 4.460 4.340 -0.003 0.000 0.195 74 R C 0.632 176.935 176.300 0.004 0.000 0.956 74 R CA 1.310 57.411 56.100 0.001 0.000 1.029 74 R CB 0.433 30.732 30.300 -0.002 0.000 0.972 74 R HN 0.863 nan 8.270 nan 0.000 0.493 75 T N -4.832 109.722 114.554 -0.001 0.000 2.887 75 T HA 0.602 4.950 4.350 -0.003 0.000 0.292 75 T C 1.023 175.720 174.700 -0.006 0.000 1.087 75 T CA -0.428 61.671 62.100 -0.000 0.000 1.009 75 T CB 1.820 70.687 68.868 -0.001 0.000 1.203 75 T HN -0.069 nan 8.240 nan 0.000 0.518 76 A N 0.544 123.361 122.820 -0.005 0.000 1.892 76 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 76 A C 2.180 179.754 177.584 -0.017 0.000 1.188 76 A CA 2.458 54.488 52.037 -0.011 0.000 0.631 76 A CB -1.341 17.655 19.000 -0.007 0.000 0.822 76 A HN 1.010 nan 8.150 nan 0.000 0.447 77 E N 0.404 120.597 120.200 -0.011 0.000 2.048 77 E HA -0.236 4.112 4.350 -0.003 0.000 0.202 77 E C 1.883 178.473 176.600 -0.016 0.000 1.021 77 E CA 2.254 58.648 56.400 -0.011 0.000 0.825 77 E CB -0.403 29.294 29.700 -0.005 0.000 0.756 77 E HN 0.743 nan 8.360 nan 0.000 0.454 78 E N -0.127 120.064 120.200 -0.015 0.000 2.072 78 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 78 E C 2.112 178.694 176.600 -0.029 0.000 0.985 78 E CA 0.833 57.223 56.400 -0.018 0.000 0.801 78 E CB -0.280 29.411 29.700 -0.014 0.000 0.750 78 E HN 0.378 nan 8.360 nan 0.000 0.452 79 A N 1.299 124.099 122.820 -0.034 0.000 1.859 79 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 79 A C 2.558 180.092 177.584 -0.083 0.000 1.198 79 A CA 1.629 53.635 52.037 -0.052 0.000 0.629 79 A CB -0.963 18.009 19.000 -0.046 0.000 0.830 79 A HN 0.142 nan 8.150 nan 0.000 0.446 80 V N -0.022 119.841 119.914 -0.085 0.000 2.490 80 V HA -0.251 3.867 4.120 -0.003 0.000 0.250 80 V C 2.610 178.654 176.094 -0.084 0.000 1.061 80 V CA 2.234 64.462 62.300 -0.119 0.000 1.064 80 V CB -0.899 30.880 31.823 -0.074 0.000 0.670 80 V HN 0.645 nan 8.190 nan 0.000 0.461 81 R N -0.101 120.373 120.500 -0.045 0.000 2.080 81 R HA -0.152 4.186 4.340 -0.003 0.000 0.236 81 R C 2.313 178.601 176.300 -0.019 0.000 1.137 81 R CA 1.792 57.880 56.100 -0.020 0.000 0.943 81 R CB -0.301 29.991 30.300 -0.014 0.000 0.846 81 R HN 0.423 nan 8.270 nan 0.000 0.431 82 L N 0.127 121.330 121.223 -0.033 0.000 2.083 82 L HA -0.128 4.210 4.340 -0.003 0.000 0.209 82 L C 2.700 179.553 176.870 -0.028 0.000 1.083 82 L CA 1.179 56.004 54.840 -0.025 0.000 0.752 82 L CB -0.567 41.473 42.059 -0.032 0.000 0.899 82 L HN 0.384 nan 8.230 nan 0.000 0.433 83 A N 0.299 123.063 122.820 -0.094 0.000 1.908 83 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 83 A C 2.347 179.945 177.584 0.024 0.000 1.181 83 A CA 1.687 53.627 52.037 -0.161 0.000 0.627 83 A CB -0.497 18.187 19.000 -0.526 0.000 0.818 83 A HN 0.333 nan 8.150 nan 0.000 0.445 84 R N -0.594 119.936 120.500 0.050 0.000 2.091 84 R HA -0.058 4.280 4.340 -0.003 0.000 0.238 84 R C 2.080 178.461 176.300 0.135 0.000 1.136 84 R CA 1.515 57.725 56.100 0.183 0.000 0.959 84 R CB -0.517 29.852 30.300 0.115 0.000 0.856 84 R HN 0.518 nan 8.270 nan 0.000 0.437 85 L N -0.560 120.707 121.223 0.074 0.000 2.056 85 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 85 L C 2.563 179.476 176.870 0.072 0.000 1.078 85 L CA 1.401 56.275 54.840 0.057 0.000 0.749 85 L CB -0.817 41.260 42.059 0.030 0.000 0.901 85 L HN 0.397 nan 8.230 nan 0.000 0.433 86 G N -0.226 108.624 108.800 0.084 0.000 2.418 86 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.217 86 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.217 86 G C 1.734 176.717 174.900 0.139 0.000 1.158 86 G CA 0.689 45.849 45.100 0.100 0.000 0.771 86 G HN 0.262 nan 8.290 nan 0.000 0.545 87 R N -0.466 120.156 120.500 0.205 0.000 2.120 87 R HA 0.027 4.365 4.340 -0.003 0.000 0.234 87 R C 2.381 178.734 176.300 0.088 0.000 1.123 87 R CA 1.089 57.301 56.100 0.186 0.000 0.975 87 R CB -0.314 30.145 30.300 0.265 0.000 0.866 87 R HN 0.352 nan 8.270 nan 0.000 0.446 88 L N 0.521 121.794 121.223 0.083 0.000 2.056 88 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 88 L C 1.781 178.673 176.870 0.037 0.000 1.078 88 L CA 1.625 56.493 54.840 0.047 0.000 0.749 88 L CB -0.138 41.948 42.059 0.045 0.000 0.901 88 L HN 0.213 nan 8.230 nan 0.000 0.433 89 L N -1.693 119.558 121.223 0.046 0.000 2.341 89 L HA -0.027 4.311 4.340 -0.003 0.000 0.214 89 L C 1.956 178.851 176.870 0.041 0.000 1.115 89 L CA 0.982 55.847 54.840 0.041 0.000 0.820 89 L CB -0.454 41.632 42.059 0.044 0.000 0.944 89 L HN 0.198 nan 8.230 nan 0.000 0.452 90 T N -1.567 113.018 114.554 0.052 0.000 3.033 90 T HA 0.177 4.525 4.350 -0.003 0.000 0.248 90 T C 1.514 176.225 174.700 0.018 0.000 1.040 90 T CA 0.869 63.000 62.100 0.052 0.000 1.133 90 T CB 0.433 69.361 68.868 0.100 0.000 0.895 90 T HN 0.451 nan 8.240 nan 0.000 0.465 91 G N 1.405 110.209 108.800 0.006 0.000 2.217 91 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.246 91 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.246 91 G C -0.008 174.844 174.900 -0.079 0.000 0.990 91 G CA 0.081 45.158 45.100 -0.037 0.000 0.627 91 G HN 0.507 nan 8.290 nan 0.000 0.522 92 E N -0.470 119.693 120.200 -0.062 0.000 2.283 92 E HA 0.658 5.006 4.350 -0.003 0.000 0.271 92 E C 1.300 177.842 176.600 -0.097 0.000 1.031 92 E CA -0.745 55.559 56.400 -0.159 0.000 0.868 92 E CB 0.710 30.247 29.700 -0.270 0.000 1.094 92 E HN 0.196 nan 8.360 nan 0.000 0.401 93 R N 1.763 122.144 120.500 -0.197 0.000 2.236 93 R HA 0.007 4.345 4.340 -0.003 0.000 0.208 93 R C -0.117 176.260 176.300 0.129 0.000 1.036 93 R CA 0.343 56.350 56.100 -0.155 0.000 1.001 93 R CB 0.145 30.334 30.300 -0.185 0.000 0.896 93 R HN 0.460 nan 8.270 nan 0.000 0.464 94 W N -0.418 120.930 121.300 0.081 0.000 2.448 94 W HA 0.582 5.240 4.660 -0.003 0.000 0.339 94 W C -0.705 175.931 176.519 0.195 0.000 1.124 94 W CA -1.715 55.715 57.345 0.142 0.000 1.262 94 W CB 0.066 29.568 29.460 0.069 0.000 1.251 94 W HN -0.351 nan 8.180 nan 0.000 0.597 95 V N 2.069 122.220 119.914 0.395 0.000 3.087 95 V HA 0.428 4.546 4.120 -0.003 0.000 0.306 95 V C -1.009 175.104 176.094 0.031 0.000 1.187 95 V CA -1.526 60.886 62.300 0.186 0.000 0.999 95 V CB 2.200 34.082 31.823 0.098 0.000 1.049 95 V HN 0.653 nan 8.190 nan 0.000 0.431 96 K N 5.082 125.467 120.400 -0.026 0.000 2.300 96 K HA 0.395 4.713 4.320 -0.003 0.000 0.264 96 K C -0.871 175.713 176.600 -0.028 0.000 1.083 96 K CA -0.692 55.568 56.287 -0.046 0.000 0.958 96 K CB 0.915 33.366 32.500 -0.082 0.000 1.318 96 K HN 0.590 nan 8.250 nan 0.000 0.448 97 L N 4.334 125.554 121.223 -0.005 0.000 2.530 97 L HA 0.106 4.444 4.340 -0.003 0.000 0.273 97 L C -0.719 176.183 176.870 0.054 0.000 1.141 97 L CA 0.995 55.836 54.840 0.001 0.000 0.905 97 L CB 0.180 42.242 42.059 0.004 0.000 1.202 97 L HN 0.583 nan 8.230 nan 0.000 0.473 98 E N 3.938 124.154 120.200 0.027 0.000 2.216 98 E HA 0.456 4.804 4.350 -0.003 0.000 0.260 98 E C -1.450 175.182 176.600 0.054 0.000 0.880 98 E CA -0.540 55.897 56.400 0.062 0.000 0.765 98 E CB 1.791 31.451 29.700 -0.067 0.000 1.174 98 E HN 0.416 nan 8.360 nan 0.000 0.417 99 V N 5.843 125.819 119.914 0.103 0.000 2.340 99 V HA 0.391 4.509 4.120 -0.003 0.000 0.277 99 V C -0.388 175.755 176.094 0.081 0.000 1.017 99 V CA -0.493 61.842 62.300 0.059 0.000 0.820 99 V CB 0.659 32.504 31.823 0.037 0.000 1.028 99 V HN 0.612 nan 8.190 nan 0.000 0.436 100 I N 7.381 127.988 120.570 0.063 0.000 2.405 100 I HA 0.336 4.504 4.170 -0.003 0.000 0.280 100 I C -1.226 174.911 176.117 0.035 0.000 1.027 100 I CA -1.657 59.684 61.300 0.068 0.000 1.161 100 I CB 2.598 40.639 38.000 0.069 0.000 1.300 100 I HN 0.367 nan 8.210 nan 0.000 0.463 101 P HA -0.089 nan 4.420 nan 0.000 0.217 101 P C 0.147 177.455 177.300 0.014 0.000 1.151 101 P CA 1.190 64.302 63.100 0.020 0.000 0.828 101 P CB 0.379 32.093 31.700 0.023 0.000 0.788 102 D N -0.377 120.037 120.400 0.023 0.000 2.344 102 D HA 0.234 4.872 4.640 -0.003 0.000 0.239 102 D C -2.203 174.085 176.300 -0.019 0.000 1.064 102 D CA -2.462 51.540 54.000 0.003 0.000 0.829 102 D CB 1.595 42.409 40.800 0.023 0.000 1.129 102 D HN -0.122 nan 8.370 nan 0.000 0.506 103 P HA 0.089 nan 4.420 nan 0.000 0.249 103 P C 0.763 177.983 177.300 -0.133 0.000 1.241 103 P CA 0.406 63.464 63.100 -0.071 0.000 0.781 103 P CB 0.509 32.172 31.700 -0.062 0.000 1.088 104 T N -1.938 112.480 114.554 -0.226 0.000 2.894 104 T HA -0.046 4.302 4.350 -0.003 0.000 0.258 104 T C 0.744 175.112 174.700 -0.553 0.000 1.043 104 T CA 1.453 63.274 62.100 -0.466 0.000 1.141 104 T CB -0.389 68.024 68.868 -0.758 0.000 0.873 104 T HN 0.142 nan 8.240 nan 0.000 0.449 105 Y N -0.141 120.151 120.300 -0.013 0.000 2.453 105 Y HA 0.528 5.076 4.550 -0.003 0.000 0.247 105 Y C 0.899 176.784 175.900 -0.026 0.000 1.124 105 Y CA -1.096 56.987 58.100 -0.029 0.000 1.243 105 Y CB -0.008 38.444 38.460 -0.015 0.000 1.213 105 Y HN -0.089 nan 8.280 nan 0.000 0.523 106 L N 0.540 121.814 121.223 0.084 0.000 3.843 106 L HA -0.279 4.059 4.340 -0.003 0.000 0.411 106 L C -0.695 176.278 176.870 0.171 0.000 1.205 106 L CA 0.303 55.189 54.840 0.077 0.000 0.945 106 L CB -1.856 40.211 42.059 0.015 0.000 1.929 106 L HN 0.187 nan 8.230 nan 0.000 0.934 107 L N 1.458 122.780 121.223 0.165 0.000 2.395 107 L HA 0.443 4.781 4.340 -0.003 0.000 0.269 107 L C -1.491 175.449 176.870 0.118 0.000 1.133 107 L CA -1.466 53.449 54.840 0.124 0.000 0.812 107 L CB 0.705 42.812 42.059 0.080 0.000 1.125 107 L HN -0.104 nan 8.230 nan 0.000 0.452 108 P HA 0.109 nan 4.420 nan 0.000 0.281 108 P C -1.406 175.900 177.300 0.010 0.000 1.264 108 P CA -0.540 62.592 63.100 0.053 0.000 0.824 108 P CB 1.107 32.784 31.700 -0.038 0.000 1.092 109 D N 1.677 122.091 120.400 0.023 0.000 2.274 109 D HA 0.138 4.776 4.640 -0.003 0.000 0.239 109 D C -1.451 174.849 176.300 0.001 0.000 1.104 109 D CA -2.342 51.665 54.000 0.012 0.000 0.840 109 D CB 1.258 42.069 40.800 0.018 0.000 1.100 109 D HN 0.103 nan 8.370 nan 0.000 0.477 110 P HA -0.179 nan 4.420 nan 0.000 0.213 110 P C 1.784 179.084 177.300 -0.000 0.000 1.170 110 P CA 0.458 63.554 63.100 -0.008 0.000 0.898 110 P CB 0.405 32.101 31.700 -0.007 0.000 0.787 111 L N 0.461 121.685 121.223 0.002 0.000 1.989 111 L HA -0.170 4.168 4.340 -0.003 0.000 0.211 111 L C 2.357 179.230 176.870 0.005 0.000 1.071 111 L CA 2.098 56.940 54.840 0.003 0.000 0.749 111 L CB -1.458 40.603 42.059 0.004 0.000 0.890 111 L HN -0.155 nan 8.230 nan 0.000 0.431 112 E N -0.791 119.412 120.200 0.006 0.000 2.110 112 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 112 E C 2.085 178.689 176.600 0.006 0.000 0.988 112 E CA 1.721 58.125 56.400 0.006 0.000 0.804 112 E CB -0.594 29.111 29.700 0.008 0.000 0.745 112 E HN 0.575 nan 8.360 nan 0.000 0.458 113 T N 1.900 116.459 114.554 0.009 0.000 2.643 113 T HA -0.139 4.209 4.350 -0.003 0.000 0.264 113 T C 1.946 176.651 174.700 0.008 0.000 1.045 113 T CA 0.855 62.962 62.100 0.011 0.000 1.155 113 T CB -0.387 68.488 68.868 0.012 0.000 0.863 113 T HN 0.012 nan 8.240 nan 0.000 0.420 114 L N 1.253 122.480 121.223 0.008 0.000 2.043 114 L HA -0.090 4.248 4.340 -0.003 0.000 0.212 114 L C 2.315 179.190 176.870 0.009 0.000 1.075 114 L CA 1.771 56.617 54.840 0.010 0.000 0.752 114 L CB -0.471 41.592 42.059 0.007 0.000 0.891 114 L HN 0.132 nan 8.230 nan 0.000 0.432 115 K N -1.234 119.170 120.400 0.006 0.000 2.057 115 K HA -0.063 4.255 4.320 -0.003 0.000 0.206 115 K C 2.001 178.602 176.600 0.002 0.000 1.050 115 K CA 1.288 57.578 56.287 0.005 0.000 0.935 115 K CB -0.283 32.220 32.500 0.004 0.000 0.715 115 K HN 0.413 nan 8.250 nan 0.000 0.439 116 A N 1.415 124.232 122.820 -0.005 0.000 1.968 116 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 116 A C 2.338 179.910 177.584 -0.019 0.000 1.169 116 A CA 1.571 53.596 52.037 -0.020 0.000 0.638 116 A CB -0.413 18.569 19.000 -0.031 0.000 0.812 116 A HN 0.307 nan 8.150 nan 0.000 0.446 117 A N -0.044 122.774 122.820 -0.002 0.000 1.877 117 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 117 A C 1.996 179.597 177.584 0.029 0.000 1.186 117 A CA 1.829 53.874 52.037 0.013 0.000 0.620 117 A CB -0.579 18.435 19.000 0.024 0.000 0.822 117 A HN 0.644 nan 8.150 nan 0.000 0.443 118 E N -0.361 119.854 120.200 0.025 0.000 2.085 118 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 118 E C 2.233 178.857 176.600 0.040 0.000 0.994 118 E CA 1.402 57.822 56.400 0.032 0.000 0.801 118 E CB -0.078 29.636 29.700 0.024 0.000 0.743 118 E HN 0.601 nan 8.360 nan 0.000 0.453 119 R N -0.100 120.418 120.500 0.030 0.000 2.062 119 R HA -0.030 4.308 4.340 -0.003 0.000 0.229 119 R C 2.582 178.924 176.300 0.071 0.000 1.128 119 R CA 1.209 57.332 56.100 0.039 0.000 0.960 119 R CB -0.234 30.077 30.300 0.018 0.000 0.855 119 R HN 0.249 nan 8.270 nan 0.000 0.432 120 L N 0.439 121.689 121.223 0.045 0.000 2.083 120 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 120 L C 2.335 179.372 176.870 0.279 0.000 1.083 120 L CA 1.241 56.140 54.840 0.099 0.000 0.752 120 L CB -0.357 41.623 42.059 -0.131 0.000 0.899 120 L HN 0.229 nan 8.230 nan 0.000 0.433 121 I N 0.211 120.881 120.570 0.166 0.000 2.179 121 I HA -0.328 3.840 4.170 -0.003 0.000 0.242 121 I C 2.671 178.864 176.117 0.127 0.000 1.088 121 I CA 1.759 63.151 61.300 0.153 0.000 1.357 121 I CB -0.372 37.687 38.000 0.099 0.000 1.051 121 I HN 0.392 nan 8.210 nan 0.000 0.409 122 E N 1.412 121.673 120.200 0.102 0.000 2.160 122 E HA -0.304 4.044 4.350 -0.003 0.000 0.195 122 E C 1.721 178.374 176.600 0.089 0.000 0.991 122 E CA 1.516 57.962 56.400 0.077 0.000 0.810 122 E CB -0.296 29.441 29.700 0.062 0.000 0.742 122 E HN 0.529 nan 8.360 nan 0.000 0.466 123 E N 0.744 121.035 120.200 0.152 0.000 2.403 123 E HA -0.040 4.308 4.350 -0.003 0.000 0.187 123 E C -0.734 175.918 176.600 0.087 0.000 1.073 123 E CA 0.164 56.666 56.400 0.169 0.000 0.888 123 E CB -0.116 29.771 29.700 0.311 0.000 1.035 123 E HN 0.203 nan 8.360 nan 0.000 0.471 124 D N -0.309 120.126 120.400 0.058 0.000 2.828 124 D HA -0.219 4.419 4.640 -0.003 0.000 0.241 124 D C -1.582 174.606 176.300 -0.188 0.000 1.142 124 D CA 0.622 54.592 54.000 -0.050 0.000 0.755 124 D CB -1.165 39.568 40.800 -0.113 0.000 1.014 124 D HN 0.150 nan 8.370 nan 0.000 0.420 125 F N 0.207 120.181 119.950 0.040 0.000 2.532 125 F HA 0.467 4.992 4.527 -0.003 0.000 0.321 125 F C 0.483 176.332 175.800 0.081 0.000 1.089 125 F CA -0.923 57.114 58.000 0.061 0.000 0.926 125 F CB 1.434 40.471 39.000 0.060 0.000 1.168 125 F HN -0.059 nan 8.300 nan 0.000 0.459 126 L N 4.900 126.325 121.223 0.336 0.000 2.356 126 L HA 0.282 4.620 4.340 -0.003 0.000 0.282 126 L C -0.691 176.352 176.870 0.289 0.000 1.132 126 L CA -0.559 54.456 54.840 0.292 0.000 0.923 126 L CB 0.154 42.414 42.059 0.335 0.000 1.278 126 L HN 0.255 nan 8.230 nan 0.000 0.436 127 V N 5.537 125.576 119.914 0.208 0.000 2.427 127 V HA 0.120 4.238 4.120 -0.003 0.000 0.268 127 V C 0.529 176.684 176.094 0.102 0.000 1.046 127 V CA -0.152 62.230 62.300 0.136 0.000 0.970 127 V CB 0.978 32.860 31.823 0.098 0.000 1.001 127 V HN 0.487 nan 8.190 nan 0.000 0.476 128 L N 8.541 129.805 121.223 0.069 0.000 2.287 128 L HA 0.378 4.716 4.340 -0.003 0.000 0.280 128 L C -2.240 174.657 176.870 0.046 0.000 1.055 128 L CA -1.640 53.226 54.840 0.044 0.000 0.863 128 L CB 1.209 43.258 42.059 -0.016 0.000 1.245 128 L HN 0.411 nan 8.230 nan 0.000 0.432 129 P HA -0.003 nan 4.420 nan 0.000 0.281 129 P C -0.848 176.506 177.300 0.091 0.000 1.286 129 P CA -0.180 62.960 63.100 0.066 0.000 0.772 129 P CB 0.493 32.223 31.700 0.051 0.000 0.862 130 Y N 7.080 127.365 120.300 -0.024 0.000 2.425 130 Y HA 0.390 4.938 4.550 -0.004 0.000 0.331 130 Y C 0.248 176.134 175.900 -0.023 0.000 1.157 130 Y CA 0.012 58.090 58.100 -0.036 0.000 1.372 130 Y CB 0.517 38.950 38.460 -0.044 0.000 1.253 130 Y HN 0.451 nan 8.280 nan 0.000 0.536 131 M N 3.787 123.040 119.600 -0.580 0.000 2.949 131 M HA 0.653 5.131 4.480 -0.003 0.000 0.270 131 M C -0.719 175.283 176.300 -0.496 0.000 1.221 131 M CA -0.839 54.181 55.300 -0.466 0.000 0.818 131 M CB 1.063 33.570 32.600 -0.155 0.000 1.635 131 M HN 0.732 nan 8.290 nan 0.000 0.492 132 G N 0.136 108.761 108.800 -0.292 0.000 2.547 132 G HA2 0.605 4.563 3.960 -0.003 0.000 0.291 132 G HA3 0.605 4.563 3.960 -0.003 0.000 0.291 132 G C -2.370 172.460 174.900 -0.116 0.000 1.211 132 G CA -1.372 43.602 45.100 -0.209 0.000 0.950 132 G HN 0.612 nan 8.290 nan 0.000 0.504 133 P HA 0.048 nan 4.420 nan 0.000 0.286 133 P C -0.434 177.022 177.300 0.260 0.000 1.577 133 P CA 0.126 63.218 63.100 -0.013 0.000 0.805 133 P CB 0.060 31.741 31.700 -0.033 0.000 1.706 134 D N 0.704 121.250 120.400 0.244 0.000 2.365 134 D HA 0.047 4.684 4.640 -0.003 0.000 0.237 134 D C 1.118 177.508 176.300 0.150 0.000 1.190 134 D CA -0.371 53.732 54.000 0.172 0.000 0.867 134 D CB 0.867 41.708 40.800 0.069 0.000 1.050 134 D HN -0.081 nan 8.370 nan 0.000 0.491 135 L N 5.140 126.323 121.223 -0.068 0.000 2.005 135 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 135 L C 2.091 178.790 176.870 -0.284 0.000 1.072 135 L CA 1.578 56.111 54.840 -0.512 0.000 0.744 135 L CB -0.439 41.357 42.059 -0.439 0.000 0.895 135 L HN 0.303 nan 8.230 nan 0.000 0.433 136 V N -0.190 119.639 119.914 -0.143 0.000 2.380 136 V HA -0.286 3.832 4.120 -0.003 0.000 0.251 136 V C 2.506 178.560 176.094 -0.067 0.000 1.063 136 V CA 1.880 64.125 62.300 -0.092 0.000 1.055 136 V CB -0.814 30.976 31.823 -0.054 0.000 0.657 136 V HN 0.540 nan 8.190 nan 0.000 0.455 137 L N 0.516 121.713 121.223 -0.044 0.000 2.179 137 L HA 0.109 4.447 4.340 -0.003 0.000 0.208 137 L C 2.426 179.289 176.870 -0.011 0.000 1.096 137 L CA 1.943 56.775 54.840 -0.014 0.000 0.779 137 L CB -0.786 41.279 42.059 0.010 0.000 0.922 137 L HN 0.179 nan 8.230 nan 0.000 0.443 138 A N -0.140 122.659 122.820 -0.035 0.000 1.883 138 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 138 A C 2.291 179.848 177.584 -0.045 0.000 1.186 138 A CA 2.066 54.089 52.037 -0.023 0.000 0.624 138 A CB -0.516 18.375 19.000 -0.181 0.000 0.822 138 A HN 0.508 nan 8.150 nan 0.000 0.444 139 K N -0.823 119.522 120.400 -0.092 0.000 2.211 139 K HA -0.060 4.258 4.320 -0.003 0.000 0.203 139 K C 2.272 178.856 176.600 -0.028 0.000 1.050 139 K CA 0.778 57.027 56.287 -0.063 0.000 0.945 139 K CB -0.142 32.309 32.500 -0.081 0.000 0.732 139 K HN 0.365 nan 8.250 nan 0.000 0.451 140 R N 1.038 121.524 120.500 -0.024 0.000 2.075 140 R HA -0.074 4.264 4.340 -0.003 0.000 0.230 140 R C 2.445 178.748 176.300 0.006 0.000 1.140 140 R CA 1.248 57.343 56.100 -0.008 0.000 0.928 140 R CB -0.737 29.558 30.300 -0.007 0.000 0.834 140 R HN 0.137 nan 8.270 nan 0.000 0.429 141 L N 0.472 121.703 121.223 0.013 0.000 1.997 141 L HA -0.271 4.067 4.340 -0.003 0.000 0.216 141 L C 2.764 179.654 176.870 0.032 0.000 1.074 141 L CA 1.676 56.532 54.840 0.027 0.000 0.763 141 L CB -0.729 41.352 42.059 0.038 0.000 0.890 141 L HN 0.301 nan 8.230 nan 0.000 0.434 142 A N -0.209 122.629 122.820 0.029 0.000 1.917 142 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 142 A C 2.502 180.102 177.584 0.027 0.000 1.182 142 A CA 2.120 54.176 52.037 0.033 0.000 0.633 142 A CB -0.871 18.142 19.000 0.021 0.000 0.819 142 A HN 0.474 nan 8.150 nan 0.000 0.448 143 A N -0.464 122.366 122.820 0.016 0.000 1.933 143 A HA -0.033 4.285 4.320 -0.003 0.000 0.218 143 A C 2.085 179.682 177.584 0.021 0.000 1.175 143 A CA 1.446 53.492 52.037 0.015 0.000 0.628 143 A CB -0.561 18.442 19.000 0.006 0.000 0.814 143 A HN 0.496 nan 8.150 nan 0.000 0.444 144 L N -1.470 119.768 121.223 0.025 0.000 2.362 144 L HA 0.022 4.360 4.340 -0.003 0.000 0.219 144 L C 1.598 178.491 176.870 0.039 0.000 1.134 144 L CA 0.783 55.642 54.840 0.031 0.000 0.807 144 L CB -0.405 41.673 42.059 0.033 0.000 0.927 144 L HN 0.651 nan 8.230 nan 0.000 0.447 145 G N -0.079 108.746 108.800 0.042 0.000 2.173 145 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.174 145 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.174 145 G C 0.223 175.162 174.900 0.065 0.000 1.025 145 G CA 0.076 45.206 45.100 0.050 0.000 0.706 145 G HN 0.157 nan 8.290 nan 0.000 0.499 146 T N 0.294 114.887 114.554 0.065 0.000 2.901 146 T HA 0.538 4.886 4.350 -0.003 0.000 0.301 146 T C 1.769 176.523 174.700 0.090 0.000 1.012 146 T CA 0.991 63.138 62.100 0.079 0.000 1.135 146 T CB 0.817 69.727 68.868 0.070 0.000 0.936 146 T HN 1.231 nan 8.240 nan 0.000 0.539 147 A N 4.198 127.083 122.820 0.108 0.000 2.119 147 A HA 0.243 4.561 4.320 -0.003 0.000 0.217 147 A C 1.071 178.734 177.584 0.131 0.000 1.153 147 A CA 0.757 52.867 52.037 0.122 0.000 0.692 147 A CB 0.002 19.090 19.000 0.147 0.000 0.799 147 A HN 0.768 nan 8.150 nan 0.000 0.458 148 T N -1.826 112.798 114.554 0.117 0.000 2.792 148 T HA 0.505 4.853 4.350 -0.003 0.000 0.303 148 T C -1.197 173.564 174.700 0.101 0.000 1.310 148 T CA 0.102 62.274 62.100 0.120 0.000 1.007 148 T CB 1.863 70.806 68.868 0.125 0.000 1.335 148 T HN 0.650 nan 8.240 nan 0.000 0.504 149 V N -0.298 119.679 119.914 0.105 0.000 2.531 149 V HA 0.719 4.837 4.120 -0.003 0.000 0.301 149 V C -0.648 175.482 176.094 0.061 0.000 1.034 149 V CA -0.870 61.497 62.300 0.112 0.000 0.865 149 V CB 1.630 33.571 31.823 0.196 0.000 0.995 149 V HN 0.891 nan 8.190 nan 0.000 0.424 150 M N 6.210 125.822 119.600 0.019 0.000 2.386 150 M HA 0.385 4.863 4.480 -0.003 0.000 0.245 150 M C -2.826 173.402 176.300 -0.120 0.000 0.982 150 M CA -1.339 53.941 55.300 -0.034 0.000 0.860 150 M CB 1.678 34.297 32.600 0.033 0.000 1.371 150 M HN 0.443 nan 8.290 nan 0.000 0.425 151 P HA 0.161 nan 4.420 nan 0.000 0.268 151 P C -0.722 176.414 177.300 -0.274 0.000 1.205 151 P CA -0.339 62.532 63.100 -0.382 0.000 0.771 151 P CB 0.426 31.646 31.700 -0.799 0.000 0.858 152 L N 0.467 121.544 121.223 -0.243 0.000 2.439 152 L HA 0.659 4.997 4.340 -0.003 0.000 0.261 152 L C 1.394 178.182 176.870 -0.137 0.000 1.153 152 L CA -0.154 54.611 54.840 -0.125 0.000 0.808 152 L CB -0.599 41.413 42.059 -0.079 0.000 1.126 152 L HN 0.360 nan 8.230 nan 0.000 0.460 153 A N 1.023 123.786 122.820 -0.095 0.000 1.984 153 A HA 0.759 5.077 4.320 -0.003 0.000 0.214 153 A C 1.062 178.606 177.584 -0.065 0.000 1.173 153 A CA 0.929 52.913 52.037 -0.088 0.000 0.673 153 A CB -0.349 18.609 19.000 -0.071 0.000 0.830 153 A HN 1.197 nan 8.150 nan 0.000 0.453 154 A N -1.690 121.075 122.820 -0.091 0.000 2.557 154 A HA 0.646 4.964 4.320 -0.003 0.000 0.292 154 A C -3.152 174.296 177.584 -0.227 0.000 1.139 154 A CA -1.427 50.529 52.037 -0.136 0.000 0.665 154 A CB -0.116 18.801 19.000 -0.137 0.000 1.285 154 A HN -0.057 nan 8.150 nan 0.000 0.433 155 P HA 0.165 nan 4.420 nan 0.000 0.262 155 P C -0.272 176.857 177.300 -0.285 0.000 1.182 155 P CA 0.471 63.394 63.100 -0.295 0.000 0.761 155 P CB 0.004 31.487 31.700 -0.362 0.000 0.795 156 I N 2.267 122.762 120.570 -0.125 0.000 2.845 156 I HA -0.095 4.073 4.170 -0.003 0.000 0.296 156 I C 1.710 177.727 176.117 -0.166 0.000 1.216 156 I CA 1.397 62.622 61.300 -0.124 0.000 1.438 156 I CB -0.491 37.450 38.000 -0.099 0.000 1.342 156 I HN 0.749 nan 8.210 nan 0.000 0.577 157 G N 3.785 112.492 108.800 -0.154 0.000 2.189 157 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.267 157 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.267 157 G C 1.030 175.836 174.900 -0.156 0.000 0.975 157 G CA 0.790 45.811 45.100 -0.131 0.000 0.644 157 G HN 0.769 nan 8.290 nan 0.000 0.537 158 S N -0.735 114.787 115.700 -0.297 0.000 2.362 158 S HA 0.365 4.833 4.470 -0.003 0.000 0.221 158 S C 2.394 176.862 174.600 -0.221 0.000 1.032 158 S CA 1.637 59.561 58.200 -0.460 0.000 0.973 158 S CB -0.223 62.210 63.200 -1.278 0.000 0.849 158 S HN 2.368 nan 8.310 nan 0.000 0.465 159 G N -0.112 108.593 108.800 -0.157 0.000 2.132 159 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.234 159 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.234 159 G C 0.348 175.424 174.900 0.294 0.000 0.989 159 G CA 0.261 45.421 45.100 0.100 0.000 0.676 159 G HN 0.430 nan 8.290 nan 0.000 0.522 160 W N 0.265 121.563 121.300 -0.002 0.000 2.388 160 W HA 0.380 5.040 4.660 -0.000 0.000 0.294 160 W C 1.803 178.187 176.519 -0.225 0.000 1.212 160 W CA 1.790 59.103 57.345 -0.053 0.000 1.271 160 W CB -0.954 28.471 29.460 -0.059 0.000 1.126 160 W HN 1.442 nan 8.180 nan 0.000 0.535 161 G N -1.000 107.719 108.800 -0.136 0.000 2.384 161 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.200 161 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.200 161 G C -1.029 173.698 174.900 -0.288 0.000 1.205 161 G CA -0.453 44.180 45.100 -0.778 0.000 1.116 161 G HN -0.002 nan 8.290 nan 0.000 0.547 162 V N 2.246 122.001 119.914 -0.265 0.000 2.149 162 V HA 0.265 4.383 4.120 -0.003 0.000 0.245 162 V C 1.674 177.743 176.094 -0.042 0.000 1.349 162 V CA 0.129 62.371 62.300 -0.096 0.000 1.289 162 V CB 0.380 32.169 31.823 -0.055 0.000 1.401 162 V HN 0.569 nan 8.190 nan 0.000 0.501 163 R N 1.233 121.737 120.500 0.007 0.000 2.240 163 R HA 0.038 4.376 4.340 -0.003 0.000 0.203 163 R C 1.597 177.912 176.300 0.025 0.000 1.011 163 R CA 0.456 56.587 56.100 0.052 0.000 1.007 163 R CB -0.257 30.156 30.300 0.187 0.000 0.911 163 R HN 0.497 nan 8.270 nan 0.000 0.468 164 T N 0.599 115.150 114.554 -0.006 0.000 3.163 164 T HA 0.057 4.405 4.350 -0.003 0.000 0.252 164 T C 1.446 176.131 174.700 -0.026 0.000 1.056 164 T CA -0.106 61.980 62.100 -0.023 0.000 0.947 164 T CB 0.132 68.961 68.868 -0.065 0.000 1.016 164 T HN 0.045 nan 8.240 nan 0.000 0.554 165 R N 2.863 123.352 120.500 -0.018 0.000 2.133 165 R HA -0.183 4.155 4.340 -0.003 0.000 0.245 165 R C 2.285 178.588 176.300 0.006 0.000 1.137 165 R CA 2.424 58.517 56.100 -0.012 0.000 0.947 165 R CB -1.017 29.280 30.300 -0.005 0.000 0.865 165 R HN 0.321 nan 8.270 nan 0.000 0.437 166 A N 0.209 123.036 122.820 0.012 0.000 1.908 166 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 166 A C 2.398 180.009 177.584 0.044 0.000 1.181 166 A CA 1.830 53.881 52.037 0.023 0.000 0.627 166 A CB -0.645 18.365 19.000 0.017 0.000 0.818 166 A HN 0.393 nan 8.150 nan 0.000 0.445 167 L N -0.840 120.413 121.223 0.050 0.000 2.072 167 L HA -0.083 4.255 4.340 -0.003 0.000 0.205 167 L C 2.424 179.404 176.870 0.184 0.000 1.079 167 L CA 0.702 55.605 54.840 0.105 0.000 0.752 167 L CB -0.495 41.621 42.059 0.095 0.000 0.906 167 L HN 0.340 nan 8.230 nan 0.000 0.436 168 L N -0.236 121.028 121.223 0.067 0.000 2.261 168 L HA -0.207 4.131 4.340 -0.003 0.000 0.216 168 L C 2.346 179.295 176.870 0.130 0.000 1.114 168 L CA 1.081 55.933 54.840 0.020 0.000 0.777 168 L CB -0.421 41.566 42.059 -0.119 0.000 0.910 168 L HN 0.357 nan 8.230 nan 0.000 0.440 169 E N -0.046 120.214 120.200 0.099 0.000 2.208 169 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 169 E C 2.277 178.938 176.600 0.102 0.000 0.988 169 E CA 0.666 57.114 56.400 0.080 0.000 0.828 169 E CB 0.069 29.799 29.700 0.050 0.000 0.763 169 E HN 0.520 nan 8.360 nan 0.000 0.478 170 L N -0.245 121.059 121.223 0.135 0.000 2.156 170 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 170 L C 2.010 178.904 176.870 0.040 0.000 1.095 170 L CA 0.753 55.632 54.840 0.066 0.000 0.770 170 L CB -0.347 41.731 42.059 0.032 0.000 0.914 170 L HN 0.128 nan 8.230 nan 0.000 0.439 171 F N 0.546 120.481 119.950 -0.024 0.000 2.113 171 F HA -0.127 4.398 4.527 -0.004 0.000 0.297 171 F C 2.694 178.475 175.800 -0.031 0.000 1.103 171 F CA 1.227 59.209 58.000 -0.029 0.000 1.248 171 F CB -0.799 38.177 39.000 -0.039 0.000 0.999 171 F HN -0.018 nan 8.300 nan 0.000 0.475 172 A N 0.195 123.112 122.820 0.162 0.000 1.883 172 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 172 A C 2.275 179.887 177.584 0.048 0.000 1.186 172 A CA 1.869 53.943 52.037 0.061 0.000 0.624 172 A CB -0.739 18.279 19.000 0.030 0.000 0.822 172 A HN 0.331 nan 8.150 nan 0.000 0.444 173 R N -0.694 119.833 120.500 0.045 0.000 2.148 173 R HA -0.032 4.306 4.340 -0.003 0.000 0.227 173 R C 0.608 176.915 176.300 0.012 0.000 1.103 173 R CA 1.148 57.266 56.100 0.030 0.000 0.983 173 R CB 0.034 30.346 30.300 0.021 0.000 0.874 173 R HN 0.392 nan 8.270 nan 0.000 0.451 174 E N 0.204 120.399 120.200 -0.008 0.000 2.496 174 E HA -0.010 4.338 4.350 -0.003 0.000 0.200 174 E C 0.769 177.362 176.600 -0.012 0.000 1.016 174 E CA -0.048 56.334 56.400 -0.030 0.000 0.962 174 E CB 0.673 30.320 29.700 -0.089 0.000 1.071 174 E HN 0.235 nan 8.360 nan 0.000 0.457 175 K N 1.298 121.709 120.400 0.019 0.000 2.113 175 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 175 K C 1.689 178.310 176.600 0.036 0.000 1.047 175 K CA 1.528 57.836 56.287 0.034 0.000 0.928 175 K CB 0.046 32.566 32.500 0.034 0.000 0.716 175 K HN 0.073 nan 8.250 nan 0.000 0.446 176 A N 0.554 123.395 122.820 0.035 0.000 2.168 176 A HA -0.045 4.273 4.320 -0.003 0.000 0.215 176 A C 1.717 179.319 177.584 0.029 0.000 1.152 176 A CA 1.366 53.426 52.037 0.039 0.000 0.716 176 A CB -0.222 18.801 19.000 0.038 0.000 0.794 176 A HN 0.507 nan 8.150 nan 0.000 0.465 177 S N -1.526 114.183 115.700 0.015 0.000 2.593 177 S HA 0.561 5.029 4.470 -0.003 0.000 0.236 177 S C 0.059 174.662 174.600 0.005 0.000 0.991 177 S CA -0.508 57.696 58.200 0.007 0.000 0.963 177 S CB -0.326 62.870 63.200 -0.008 0.000 0.865 177 S HN 0.254 nan 8.310 nan 0.000 0.488 178 L N 1.864 123.098 121.223 0.018 0.000 2.301 178 L HA 0.652 4.990 4.340 -0.003 0.000 0.264 178 L C -2.182 174.724 176.870 0.060 0.000 1.016 178 L CA -2.719 52.139 54.840 0.030 0.000 0.821 178 L CB 1.780 43.855 42.059 0.028 0.000 1.346 178 L HN 0.025 nan 8.230 nan 0.000 0.429 179 P HA 0.230 nan 4.420 nan 0.000 0.286 179 P C -2.717 174.653 177.300 0.116 0.000 1.293 179 P CA -1.485 61.675 63.100 0.100 0.000 0.770 179 P CB -0.640 31.122 31.700 0.104 0.000 1.206 180 P HA 0.017 nan 4.420 nan 0.000 0.264 180 P C -0.522 176.829 177.300 0.084 0.000 1.193 180 P CA 0.392 63.578 63.100 0.144 0.000 0.763 180 P CB 0.108 31.998 31.700 0.317 0.000 0.810 181 V N 5.622 125.548 119.914 0.021 0.000 2.385 181 V HA 0.129 4.247 4.120 -0.003 0.000 0.269 181 V C 0.335 176.369 176.094 -0.100 0.000 1.043 181 V CA -0.141 62.161 62.300 0.003 0.000 0.906 181 V CB 1.200 33.045 31.823 0.038 0.000 0.995 181 V HN 0.225 nan 8.190 nan 0.000 0.467 182 V N 6.311 126.175 119.914 -0.084 0.000 2.350 182 V HA 0.294 4.412 4.120 -0.003 0.000 0.285 182 V C 0.054 176.079 176.094 -0.115 0.000 1.014 182 V CA -0.639 61.587 62.300 -0.123 0.000 0.831 182 V CB 1.816 33.596 31.823 -0.072 0.000 1.000 182 V HN 0.608 nan 8.190 nan 0.000 0.433 183 V N 6.288 126.119 119.914 -0.138 0.000 2.479 183 V HA 0.236 4.354 4.120 -0.003 0.000 0.281 183 V C 0.221 176.266 176.094 -0.081 0.000 1.031 183 V CA -0.020 62.203 62.300 -0.127 0.000 1.038 183 V CB 0.793 32.541 31.823 -0.125 0.000 0.981 183 V HN 1.007 nan 8.190 nan 0.000 0.478 184 D N 4.198 124.569 120.400 -0.047 0.000 2.490 184 D HA 0.635 5.273 4.640 -0.003 0.000 0.232 184 D C -0.361 175.945 176.300 0.010 0.000 1.053 184 D CA -0.178 53.809 54.000 -0.021 0.000 0.914 184 D CB 2.245 43.047 40.800 0.005 0.000 1.431 184 D HN 1.126 nan 8.370 nan 0.000 0.483 185 A N -0.076 122.730 122.820 -0.024 0.000 1.836 185 A HA 0.354 4.672 4.320 -0.003 0.000 0.291 185 A C 0.831 178.384 177.584 -0.052 0.000 1.178 185 A CA 0.952 52.974 52.037 -0.024 0.000 0.617 185 A CB -1.862 17.192 19.000 0.090 0.000 1.606 185 A HN 1.924 nan 8.150 nan 0.000 0.267 186 G N 0.376 109.130 108.800 -0.077 0.000 3.033 186 G HA2 0.136 4.094 3.960 -0.003 0.000 0.208 186 G HA3 0.136 4.094 3.960 -0.003 0.000 0.208 186 G C 0.146 175.031 174.900 -0.025 0.000 1.006 186 G CA -0.108 44.930 45.100 -0.103 0.000 0.808 186 G HN 1.499 nan 8.290 nan 0.000 0.499 187 L N 1.770 123.021 121.223 0.045 0.000 2.331 187 L HA 0.574 4.912 4.340 -0.003 0.000 0.278 187 L C 1.498 178.561 176.870 0.322 0.000 1.106 187 L CA 0.547 55.526 54.840 0.232 0.000 0.824 187 L CB 1.335 43.545 42.059 0.251 0.000 1.142 187 L HN 0.200 nan 8.230 nan 0.000 0.443 188 G N 4.287 113.420 108.800 0.554 0.000 3.104 188 G HA2 0.384 4.342 3.960 -0.003 0.000 0.237 188 G HA3 0.384 4.342 3.960 -0.003 0.000 0.237 188 G C 0.038 175.086 174.900 0.246 0.000 1.035 188 G CA 0.003 45.322 45.100 0.364 0.000 0.844 188 G HN 0.355 nan 8.290 nan 0.000 0.531 189 L N -0.513 120.735 121.223 0.042 0.000 2.434 189 L HA 0.385 4.723 4.340 -0.003 0.000 0.260 189 L C -2.011 174.482 176.870 -0.628 0.000 0.983 189 L CA -2.072 52.524 54.840 -0.407 0.000 0.820 189 L CB 3.231 44.897 42.059 -0.654 0.000 1.361 189 L HN -0.233 nan 8.230 nan 0.000 0.410 190 P HA -0.150 nan 4.420 nan 0.000 0.218 190 P C 1.446 178.490 177.300 -0.427 0.000 1.148 190 P CA 1.312 63.766 63.100 -1.076 0.000 0.822 190 P CB 0.160 31.310 31.700 -0.917 0.000 0.784 191 S N -1.697 113.786 115.700 -0.362 0.000 2.419 191 S HA -0.255 4.213 4.470 -0.003 0.000 0.235 191 S C 1.744 176.322 174.600 -0.037 0.000 1.019 191 S CA 1.228 59.321 58.200 -0.180 0.000 0.982 191 S CB -1.741 61.361 63.200 -0.162 0.000 0.789 191 S HN 0.352 nan 8.310 nan 0.000 0.490 192 H N 1.745 120.804 119.070 -0.019 0.000 2.299 192 H HA 0.129 4.683 4.556 -0.004 0.000 0.302 192 H C 2.732 178.098 175.328 0.063 0.000 1.078 192 H CA 0.864 56.937 56.048 0.042 0.000 1.323 192 H CB -0.375 29.444 29.762 0.095 0.000 1.381 192 H HN 0.555 nan 8.280 nan 0.000 0.498 193 A N 1.486 124.460 122.820 0.256 0.000 1.873 193 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 193 A C 2.586 180.230 177.584 0.099 0.000 1.193 193 A CA 1.740 53.912 52.037 0.225 0.000 0.629 193 A CB -1.200 18.047 19.000 0.413 0.000 0.826 193 A HN 0.490 nan 8.150 nan 0.000 0.447 194 A N -0.546 122.307 122.820 0.055 0.000 1.917 194 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 194 A C 2.051 179.651 177.584 0.027 0.000 1.182 194 A CA 2.070 54.121 52.037 0.024 0.000 0.633 194 A CB -0.682 18.314 19.000 -0.006 0.000 0.819 194 A HN 0.707 nan 8.150 nan 0.000 0.448 195 E N -0.352 119.874 120.200 0.044 0.000 2.058 195 E HA -0.165 4.182 4.350 -0.003 0.000 0.194 195 E C 1.936 178.544 176.600 0.013 0.000 0.997 195 E CA 1.632 58.055 56.400 0.039 0.000 0.801 195 E CB -0.173 29.566 29.700 0.064 0.000 0.746 195 E HN 0.352 nan 8.360 nan 0.000 0.450 196 V N 1.047 120.965 119.914 0.007 0.000 2.261 196 V HA -0.306 3.812 4.120 -0.003 0.000 0.246 196 V C 2.480 178.525 176.094 -0.083 0.000 1.047 196 V CA 1.784 64.061 62.300 -0.039 0.000 1.015 196 V CB -0.447 31.352 31.823 -0.041 0.000 0.642 196 V HN 0.406 nan 8.190 nan 0.000 0.446 197 M N -0.422 119.135 119.600 -0.072 0.000 2.144 197 M HA -0.218 4.260 4.480 -0.003 0.000 0.260 197 M C 2.053 178.281 176.300 -0.121 0.000 1.067 197 M CA 1.487 56.721 55.300 -0.111 0.000 1.095 197 M CB -1.454 31.115 32.600 -0.052 0.000 1.365 197 M HN 0.433 nan 8.290 nan 0.000 0.406 198 E N 0.043 120.224 120.200 -0.031 0.000 2.204 198 E HA -0.101 4.247 4.350 -0.003 0.000 0.195 198 E C 2.011 178.625 176.600 0.024 0.000 0.990 198 E CA 0.642 57.072 56.400 0.049 0.000 0.821 198 E CB -0.150 29.586 29.700 0.060 0.000 0.750 198 E HN 0.477 nan 8.360 nan 0.000 0.477 199 L N -1.049 120.122 121.223 -0.087 0.000 2.376 199 L HA 0.052 4.390 4.340 -0.003 0.000 0.219 199 L C 1.503 178.177 176.870 -0.326 0.000 1.133 199 L CA 0.639 55.419 54.840 -0.100 0.000 0.816 199 L CB -0.049 41.963 42.059 -0.079 0.000 0.933 199 L HN 0.340 nan 8.230 nan 0.000 0.449 200 G N -0.235 108.110 108.800 -0.758 0.000 2.148 200 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.203 200 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.203 200 G C 0.186 174.726 174.900 -0.601 0.000 0.993 200 G CA -0.526 43.729 45.100 -1.408 0.000 0.661 200 G HN 0.118 nan 8.290 nan 0.000 0.518 201 L N 0.587 121.584 121.223 -0.376 0.000 2.452 201 L HA 0.243 4.581 4.340 -0.003 0.000 0.267 201 L C 1.320 178.020 176.870 -0.283 0.000 1.188 201 L CA -0.149 54.543 54.840 -0.246 0.000 0.821 201 L CB 0.382 42.329 42.059 -0.186 0.000 1.102 201 L HN 0.079 nan 8.230 nan 0.000 0.470 202 D N 0.928 121.161 120.400 -0.278 0.000 2.194 202 D HA 0.085 4.723 4.640 -0.003 0.000 0.204 202 D C 0.430 176.340 176.300 -0.650 0.000 0.964 202 D CA 1.050 54.797 54.000 -0.421 0.000 0.846 202 D CB 0.719 41.301 40.800 -0.362 0.000 0.962 202 D HN 0.622 nan 8.370 nan 0.000 0.490 203 A N -0.313 122.209 122.820 -0.497 0.000 2.493 203 A HA 0.542 4.860 4.320 -0.003 0.000 0.300 203 A C -1.547 175.889 177.584 -0.247 0.000 1.152 203 A CA -0.515 51.243 52.037 -0.466 0.000 0.643 203 A CB 1.324 19.892 19.000 -0.720 0.000 1.316 203 A HN 0.013 nan 8.150 nan 0.000 0.469 204 V N -2.241 117.570 119.914 -0.171 0.000 2.932 204 V HA 0.807 4.925 4.120 -0.003 0.000 0.307 204 V C -1.115 174.921 176.094 -0.095 0.000 1.147 204 V CA -0.587 61.650 62.300 -0.106 0.000 0.951 204 V CB 1.584 33.376 31.823 -0.052 0.000 1.031 204 V HN 1.129 nan 8.190 nan 0.000 0.426 205 L N 4.000 125.166 121.223 -0.095 0.000 2.318 205 L HA 0.730 5.068 4.340 -0.003 0.000 0.277 205 L C -0.816 175.966 176.870 -0.146 0.000 1.008 205 L CA -0.478 54.301 54.840 -0.102 0.000 0.846 205 L CB 1.426 43.439 42.059 -0.077 0.000 1.220 205 L HN 0.730 nan 8.230 nan 0.000 0.423 206 V N 4.704 124.485 119.914 -0.221 0.000 2.532 206 V HA 0.397 4.515 4.120 -0.003 0.000 0.295 206 V C 0.057 176.021 176.094 -0.218 0.000 1.041 206 V CA -0.244 61.861 62.300 -0.325 0.000 0.926 206 V CB 1.763 33.141 31.823 -0.742 0.000 0.992 206 V HN 0.911 nan 8.190 nan 0.000 0.457 207 N N 1.281 119.870 118.700 -0.185 0.000 3.137 207 N HA -0.038 4.700 4.740 -0.003 0.000 0.265 207 N C 1.398 176.808 175.510 -0.166 0.000 0.926 207 N CA 0.609 53.582 53.050 -0.128 0.000 1.169 207 N CB 0.707 39.131 38.487 -0.106 0.000 1.394 207 N HN 0.586 nan 8.380 nan 0.000 1.009 208 T N 0.873 115.341 114.554 -0.144 0.000 2.708 208 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 208 T C 1.870 176.516 174.700 -0.090 0.000 1.037 208 T CA 1.428 63.448 62.100 -0.132 0.000 1.146 208 T CB -0.531 68.280 68.868 -0.095 0.000 0.865 208 T HN 0.432 nan 8.240 nan 0.000 0.435 209 A N 0.856 123.657 122.820 -0.031 0.000 1.986 209 A HA -0.094 4.224 4.320 -0.003 0.000 0.220 209 A C 2.234 179.881 177.584 0.105 0.000 1.171 209 A CA 1.421 53.510 52.037 0.087 0.000 0.640 209 A CB -0.761 18.381 19.000 0.237 0.000 0.811 209 A HN 0.575 nan 8.150 nan 0.000 0.451 210 I N -1.324 119.253 120.570 0.011 0.000 2.429 210 I HA -0.057 4.111 4.170 -0.003 0.000 0.247 210 I C 2.763 178.867 176.117 -0.022 0.000 1.099 210 I CA 0.837 62.174 61.300 0.061 0.000 1.422 210 I CB -0.311 37.725 38.000 0.060 0.000 1.112 210 I HN 0.285 nan 8.210 nan 0.000 0.430 211 A N -0.050 122.612 122.820 -0.264 0.000 2.119 211 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 211 A C 1.962 179.384 177.584 -0.270 0.000 1.153 211 A CA 1.111 52.804 52.037 -0.574 0.000 0.692 211 A CB -0.386 17.797 19.000 -1.362 0.000 0.799 211 A HN 0.385 nan 8.150 nan 0.000 0.458 212 E N -0.408 119.703 120.200 -0.149 0.000 2.474 212 E HA 0.295 4.643 4.350 -0.003 0.000 0.195 212 E C 0.462 177.050 176.600 -0.020 0.000 1.039 212 E CA 0.002 56.356 56.400 -0.076 0.000 0.881 212 E CB 0.270 29.937 29.700 -0.056 0.000 0.970 212 E HN 0.589 nan 8.360 nan 0.000 0.486 213 A N 0.866 123.687 122.820 0.001 0.000 2.286 213 A HA 0.113 4.431 4.320 -0.003 0.000 0.286 213 A C 1.219 178.820 177.584 0.028 0.000 1.097 213 A CA -0.410 51.644 52.037 0.029 0.000 0.821 213 A CB 0.706 19.740 19.000 0.057 0.000 1.076 213 A HN 0.015 nan 8.150 nan 0.000 0.490 214 Q N 0.133 119.949 119.800 0.027 0.000 2.096 214 Q HA -0.144 4.194 4.340 -0.003 0.000 0.204 214 Q C -0.256 175.765 176.000 0.034 0.000 0.982 214 Q CA 1.466 57.284 55.803 0.025 0.000 0.850 214 Q CB 0.068 28.818 28.738 0.020 0.000 0.901 214 Q HN 0.770 nan 8.270 nan 0.000 0.422 215 D N -0.720 119.705 120.400 0.042 0.000 2.412 215 D HA 0.170 4.808 4.640 -0.003 0.000 0.276 215 D C -2.042 174.302 176.300 0.073 0.000 1.196 215 D CA -2.055 51.976 54.000 0.051 0.000 0.905 215 D CB 1.301 42.125 40.800 0.041 0.000 1.081 215 D HN -0.157 nan 8.370 nan 0.000 0.502 216 P HA -0.109 nan 4.420 nan 0.000 0.215 216 P C -1.583 175.802 177.300 0.143 0.000 1.157 216 P CA 1.179 64.364 63.100 0.142 0.000 0.874 216 P CB -0.495 31.334 31.700 0.214 0.000 0.790 217 P HA -0.177 nan 4.420 nan 0.000 0.216 217 P C 1.485 178.835 177.300 0.083 0.000 1.153 217 P CA 2.195 65.349 63.100 0.089 0.000 0.858 217 P CB -0.703 31.035 31.700 0.064 0.000 0.789 218 A N -1.322 121.541 122.820 0.072 0.000 1.969 218 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 218 A C 2.185 179.813 177.584 0.074 0.000 1.169 218 A CA 1.784 53.857 52.037 0.059 0.000 0.635 218 A CB -1.325 17.700 19.000 0.042 0.000 0.810 218 A HN 0.104 nan 8.150 nan 0.000 0.445 219 M N -0.019 119.643 119.600 0.104 0.000 2.319 219 M HA 0.124 4.602 4.480 -0.003 0.000 0.265 219 M C 2.023 178.471 176.300 0.245 0.000 1.068 219 M CA 1.244 56.633 55.300 0.148 0.000 1.118 219 M CB -0.584 32.121 32.600 0.174 0.000 1.395 219 M HN 0.360 nan 8.290 nan 0.000 0.435 220 A N -0.801 122.139 122.820 0.201 0.000 1.969 220 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 220 A C 2.085 179.775 177.584 0.175 0.000 1.169 220 A CA 1.819 53.975 52.037 0.200 0.000 0.635 220 A CB -0.737 18.344 19.000 0.135 0.000 0.810 220 A HN 0.651 nan 8.150 nan 0.000 0.445 221 E N -0.076 120.197 120.200 0.122 0.000 2.028 221 E HA -0.013 4.335 4.350 -0.003 0.000 0.190 221 E C 2.156 178.799 176.600 0.072 0.000 0.984 221 E CA 0.923 57.374 56.400 0.085 0.000 0.800 221 E CB -0.299 29.435 29.700 0.056 0.000 0.758 221 E HN 0.461 nan 8.360 nan 0.000 0.448 222 A N 0.426 123.273 122.820 0.045 0.000 1.917 222 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 222 A C 2.002 179.551 177.584 -0.059 0.000 1.182 222 A CA 1.521 53.537 52.037 -0.035 0.000 0.633 222 A CB -1.007 17.937 19.000 -0.094 0.000 0.819 222 A HN 0.423 nan 8.150 nan 0.000 0.448 223 F N -0.407 119.547 119.950 0.007 0.000 2.186 223 F HA -0.076 4.449 4.527 -0.003 0.000 0.299 223 F C 2.470 178.277 175.800 0.012 0.000 1.090 223 F CA 1.630 59.635 58.000 0.008 0.000 1.307 223 F CB -0.267 38.743 39.000 0.017 0.000 1.019 223 F HN 0.179 nan 8.300 nan 0.000 0.489 224 R N 0.359 120.988 120.500 0.215 0.000 2.070 224 R HA -0.169 4.169 4.340 -0.003 0.000 0.233 224 R C 2.237 178.591 176.300 0.090 0.000 1.137 224 R CA 1.597 57.778 56.100 0.136 0.000 0.945 224 R CB -0.619 29.743 30.300 0.103 0.000 0.845 224 R HN 0.295 nan 8.270 nan 0.000 0.430 225 L N 0.198 121.456 121.223 0.059 0.000 2.083 225 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 225 L C 2.722 179.601 176.870 0.015 0.000 1.083 225 L CA 1.217 56.074 54.840 0.028 0.000 0.752 225 L CB -0.574 41.490 42.059 0.008 0.000 0.899 225 L HN 0.318 nan 8.230 nan 0.000 0.433 226 A N -0.041 122.778 122.820 -0.002 0.000 1.851 226 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 226 A C 2.333 179.932 177.584 0.025 0.000 1.195 226 A CA 2.010 54.031 52.037 -0.027 0.000 0.622 226 A CB -0.944 17.987 19.000 -0.115 0.000 0.831 226 A HN 0.165 nan 8.150 nan 0.000 0.444 227 V N 0.091 120.049 119.914 0.074 0.000 2.287 227 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 227 V C 2.448 178.566 176.094 0.040 0.000 1.053 227 V CA 2.378 64.716 62.300 0.063 0.000 1.027 227 V CB -0.968 30.903 31.823 0.079 0.000 0.646 227 V HN 0.630 nan 8.190 nan 0.000 0.447 228 E N 0.157 120.385 120.200 0.047 0.000 2.038 228 E HA -0.264 4.084 4.350 -0.003 0.000 0.195 228 E C 2.370 178.992 176.600 0.037 0.000 1.000 228 E CA 1.501 57.927 56.400 0.043 0.000 0.803 228 E CB -0.391 29.335 29.700 0.044 0.000 0.750 228 E HN 0.590 nan 8.360 nan 0.000 0.448 229 A N 1.080 123.917 122.820 0.028 0.000 1.883 229 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 229 A C 2.449 180.052 177.584 0.032 0.000 1.186 229 A CA 2.032 54.083 52.037 0.024 0.000 0.624 229 A CB -1.369 17.637 19.000 0.009 0.000 0.822 229 A HN 0.402 nan 8.150 nan 0.000 0.444 230 G N -0.632 108.186 108.800 0.029 0.000 2.440 230 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 230 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 230 G C 1.719 176.655 174.900 0.060 0.000 1.154 230 G CA 1.431 46.552 45.100 0.036 0.000 0.767 230 G HN 0.531 nan 8.290 nan 0.000 0.552 231 R N 0.889 121.421 120.500 0.052 0.000 2.075 231 R HA 0.065 4.403 4.340 -0.003 0.000 0.232 231 R C 2.448 178.825 176.300 0.128 0.000 1.126 231 R CA 1.599 57.748 56.100 0.083 0.000 0.963 231 R CB -0.519 29.807 30.300 0.044 0.000 0.858 231 R HN 0.328 nan 8.270 nan 0.000 0.435 232 K N -0.264 120.185 120.400 0.082 0.000 2.057 232 K HA -0.055 4.263 4.320 -0.003 0.000 0.207 232 K C 2.031 178.668 176.600 0.062 0.000 1.049 232 K CA 1.365 57.691 56.287 0.065 0.000 0.931 232 K CB -0.228 32.298 32.500 0.044 0.000 0.714 232 K HN 0.263 nan 8.250 nan 0.000 0.440 233 A N 0.964 123.826 122.820 0.070 0.000 1.908 233 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 233 A C 2.072 179.708 177.584 0.086 0.000 1.181 233 A CA 1.471 53.546 52.037 0.063 0.000 0.627 233 A CB -0.805 18.234 19.000 0.064 0.000 0.818 233 A HN 0.416 nan 8.150 nan 0.000 0.445 234 Y N 0.669 120.970 120.300 0.002 0.000 2.097 234 Y HA -0.182 4.365 4.550 -0.004 0.000 0.282 234 Y C 1.983 177.887 175.900 0.006 0.000 1.152 234 Y CA 1.952 60.053 58.100 0.003 0.000 1.136 234 Y CB -0.427 38.032 38.460 -0.002 0.000 0.975 234 Y HN 0.216 nan 8.280 nan 0.000 0.498 235 L N -0.396 120.781 121.223 -0.076 0.000 2.141 235 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 235 L C 2.706 179.498 176.870 -0.129 0.000 1.094 235 L CA 0.999 55.746 54.840 -0.155 0.000 0.763 235 L CB -1.019 41.035 42.059 -0.009 0.000 0.908 235 L HN 0.323 nan 8.230 nan 0.000 0.437 236 A N 0.073 122.852 122.820 -0.068 0.000 1.969 236 A HA 0.142 4.460 4.320 -0.003 0.000 0.218 236 A C 1.436 178.980 177.584 -0.066 0.000 1.169 236 A CA 1.092 53.100 52.037 -0.049 0.000 0.635 236 A CB -0.556 18.434 19.000 -0.017 0.000 0.810 236 A HN 0.533 nan 8.150 nan 0.000 0.445 237 G N -0.277 108.465 108.800 -0.096 0.000 2.858 237 G HA2 0.061 4.019 3.960 -0.003 0.000 0.272 237 G HA3 0.061 4.019 3.960 -0.003 0.000 0.272 237 G C -2.144 172.731 174.900 -0.042 0.000 1.003 237 G CA -0.439 44.608 45.100 -0.087 0.000 1.241 237 G HN 0.403 nan 8.290 nan 0.000 0.569 238 P HA 0.373 nan 4.420 nan 0.000 0.266 238 P C 1.002 178.301 177.300 -0.001 0.000 1.193 238 P CA -0.117 62.984 63.100 0.002 0.000 0.770 238 P CB 0.356 32.071 31.700 0.025 0.000 0.836 239 M N 1.096 120.697 119.600 0.003 0.000 2.228 239 M HA 0.236 4.714 4.480 -0.003 0.000 0.351 239 M C 0.090 176.394 176.300 0.006 0.000 1.233 239 M CA 0.031 55.332 55.300 0.002 0.000 1.129 239 M CB 0.548 33.149 32.600 0.002 0.000 1.604 239 M HN 0.094 nan 8.290 nan 0.000 0.457 240 R N 4.019 124.521 120.500 0.004 0.000 2.399 240 R HA 0.276 4.614 4.340 -0.003 0.000 0.324 240 R C -1.949 174.355 176.300 0.007 0.000 1.030 240 R CA -0.978 55.127 56.100 0.007 0.000 0.984 240 R CB -0.680 29.623 30.300 0.005 0.000 0.961 240 R HN 0.649 nan 8.270 nan 0.000 0.433 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.105 63.100 0.008 0.000 0.800 241 P CB 0.000 31.706 31.700 0.010 0.000 0.726