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 1o60_1_C DATA FIRST_RESID 2 DATA SEQUENCE QNKIVKIGNI DVANDKPFVL FGGXNVLESR DXAXQVCEAY VKVTEKLGVP DATA SEQUENCE YVFKASFDKA NRSSIHSYRG PGXEEGLKIF QELKDTFGVK IITDVHEIYQ DATA SEQUENCE CQPVADVVDI IQLPAFLARQ TDLVEAXAKT GAVINVKKPQ FLSPSQXGNI DATA SEQUENCE VEKIEECGND KIILCDRGTN FGYDNLIVDX LGFSVXKKAS KGSPVIFDVT DATA SEQUENCE HSLQXXXXXX XXXXXXRAQV TELARSGLAV GIAGLFLEAH PNPNQAKCDG DATA SEQUENCE PSALPLSALE GFVSQXKAID DLVKSFPELD T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.011 176.000 0.018 0.000 1.003 2 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 3 N N 0.707 119.419 118.700 0.020 0.000 2.438 3 N HA 0.339 5.080 4.740 0.001 0.000 0.282 3 N C -1.272 174.252 175.510 0.022 0.000 1.037 3 N CA -0.410 52.654 53.050 0.023 0.000 0.942 3 N CB 1.366 39.869 38.487 0.026 0.000 1.136 3 N HN 0.281 nan 8.380 nan 0.000 0.481 4 K N 1.521 121.935 120.400 0.023 0.000 2.185 4 K HA 0.432 4.753 4.320 0.001 0.000 0.271 4 K C 0.008 176.624 176.600 0.026 0.000 1.013 4 K CA -0.175 56.126 56.287 0.022 0.000 0.943 4 K CB 1.227 33.739 32.500 0.020 0.000 0.998 4 K HN 0.404 nan 8.250 nan 0.000 0.468 5 I N 2.748 123.332 120.570 0.024 0.000 2.339 5 I HA 0.185 4.356 4.170 0.001 0.000 0.290 5 I C -0.667 175.467 176.117 0.027 0.000 0.994 5 I CA -1.026 60.290 61.300 0.026 0.000 1.191 5 I CB 1.569 39.581 38.000 0.020 0.000 1.343 5 I HN 0.186 nan 8.210 nan 0.000 0.458 6 V N 7.013 126.949 119.914 0.036 0.000 2.370 6 V HA 0.302 4.423 4.120 0.001 0.000 0.283 6 V C 0.081 176.197 176.094 0.037 0.000 1.023 6 V CA -0.799 61.523 62.300 0.037 0.000 0.857 6 V CB 1.602 33.452 31.823 0.046 0.000 0.985 6 V HN 0.630 nan 8.190 nan 0.000 0.443 7 K N 5.070 125.485 120.400 0.024 0.000 2.201 7 K HA 0.626 4.947 4.320 0.001 0.000 0.278 7 K C -0.776 175.833 176.600 0.015 0.000 1.027 7 K CA -0.315 55.982 56.287 0.016 0.000 0.909 7 K CB 1.506 34.011 32.500 0.008 0.000 1.062 7 K HN 0.550 nan 8.250 nan 0.000 0.465 8 I N 3.367 123.941 120.570 0.007 0.000 2.621 8 I HA 0.178 4.349 4.170 0.001 0.000 0.276 8 I C 0.845 176.950 176.117 -0.019 0.000 1.118 8 I CA -0.257 61.041 61.300 -0.003 0.000 1.159 8 I CB 0.776 38.773 38.000 -0.005 0.000 1.357 8 I HN 0.989 nan 8.210 nan 0.000 0.513 9 G N 5.302 114.094 108.800 -0.013 0.000 2.602 9 G HA2 -0.403 3.557 3.960 0.001 0.000 0.310 9 G HA3 -0.403 3.557 3.960 0.001 0.000 0.310 9 G C 0.648 175.539 174.900 -0.014 0.000 1.183 9 G CA 0.790 45.882 45.100 -0.014 0.000 0.979 9 G HN 0.758 nan 8.290 nan 0.000 0.545 10 N N 1.163 119.852 118.700 -0.018 0.000 2.268 10 N HA 0.290 5.031 4.740 0.001 0.000 0.204 10 N C 0.549 176.044 175.510 -0.025 0.000 1.124 10 N CA 0.237 53.277 53.050 -0.017 0.000 0.838 10 N CB 0.023 38.501 38.487 -0.014 0.000 0.994 10 N HN 0.679 nan 8.380 nan 0.000 0.489 11 I N 0.740 121.290 120.570 -0.034 0.000 2.353 11 I HA 0.169 4.340 4.170 0.001 0.000 0.293 11 I C -0.537 175.564 176.117 -0.028 0.000 0.992 11 I CA -0.615 60.656 61.300 -0.049 0.000 1.268 11 I CB 1.030 38.977 38.000 -0.089 0.000 1.387 11 I HN -0.116 nan 8.210 nan 0.000 0.478 12 D N 6.318 126.705 120.400 -0.022 0.000 2.303 12 D HA 0.337 4.978 4.640 0.001 0.000 0.236 12 D C -0.656 175.653 176.300 0.014 0.000 1.068 12 D CA -0.158 53.842 54.000 0.000 0.000 0.830 12 D CB 2.462 43.263 40.800 0.001 0.000 1.109 12 D HN 0.036 nan 8.370 nan 0.000 0.496 13 V N 1.458 121.398 119.914 0.043 0.000 2.370 13 V HA 0.822 4.943 4.120 0.001 0.000 0.283 13 V C 0.128 176.267 176.094 0.076 0.000 1.023 13 V CA -0.484 61.867 62.300 0.085 0.000 0.857 13 V CB 1.166 33.085 31.823 0.159 0.000 0.985 13 V HN 0.743 nan 8.190 nan 0.000 0.443 14 A N 3.667 126.532 122.820 0.075 0.000 2.608 14 A HA 0.542 4.863 4.320 0.001 0.000 0.292 14 A C 0.392 178.013 177.584 0.063 0.000 1.066 14 A CA -0.646 51.428 52.037 0.060 0.000 0.676 14 A CB 1.168 20.194 19.000 0.042 0.000 1.277 14 A HN 0.541 nan 8.150 nan 0.000 0.413 15 N N 0.766 119.496 118.700 0.051 0.000 2.364 15 N HA -0.125 4.615 4.740 0.001 0.000 0.183 15 N C 0.197 175.728 175.510 0.035 0.000 1.022 15 N CA 1.865 54.939 53.050 0.041 0.000 0.883 15 N CB 0.037 38.544 38.487 0.034 0.000 0.965 15 N HN 0.784 nan 8.380 nan 0.000 0.438 16 D N -0.917 119.503 120.400 0.034 0.000 2.462 16 D HA 0.147 4.788 4.640 0.001 0.000 0.221 16 D C 0.092 176.409 176.300 0.029 0.000 1.173 16 D CA -0.063 53.953 54.000 0.028 0.000 0.831 16 D CB 0.114 40.928 40.800 0.024 0.000 1.001 16 D HN -0.041 nan 8.370 nan 0.000 0.499 17 K N 0.507 120.930 120.400 0.038 0.000 2.238 17 K HA 0.477 4.797 4.320 0.001 0.000 0.239 17 K C -2.717 173.914 176.600 0.051 0.000 0.987 17 K CA -2.344 53.964 56.287 0.034 0.000 0.857 17 K CB 1.273 33.790 32.500 0.029 0.000 1.154 17 K HN -0.169 nan 8.250 nan 0.000 0.439 18 P HA -0.138 nan 4.420 nan 0.000 0.261 18 P C -0.516 176.831 177.300 0.078 0.000 1.173 18 P CA 0.208 63.343 63.100 0.059 0.000 0.760 18 P CB 0.029 31.726 31.700 -0.004 0.000 0.783 19 F N 3.598 123.555 119.950 0.012 0.000 2.553 19 F HA 0.261 4.789 4.527 0.001 0.000 0.356 19 F C -0.548 175.275 175.800 0.039 0.000 1.142 19 F CA -0.702 57.323 58.000 0.043 0.000 1.322 19 F CB -0.067 38.964 39.000 0.051 0.000 1.126 19 F HN 0.020 nan 8.300 nan 0.000 0.599 20 V N 5.550 125.411 119.914 -0.087 0.000 2.472 20 V HA 0.288 4.408 4.120 0.001 0.000 0.290 20 V C -0.370 175.588 176.094 -0.227 0.000 1.037 20 V CA -0.874 61.223 62.300 -0.338 0.000 0.908 20 V CB 1.308 32.928 31.823 -0.339 0.000 0.985 20 V HN 0.849 nan 8.190 nan 0.000 0.454 21 L N 5.984 127.011 121.223 -0.327 0.000 2.261 21 L HA 0.515 4.855 4.340 0.001 0.000 0.289 21 L C -0.772 176.008 176.870 -0.150 0.000 1.059 21 L CA 0.324 55.188 54.840 0.040 0.000 0.816 21 L CB 0.156 42.332 42.059 0.194 0.000 1.191 21 L HN 0.464 nan 8.230 nan 0.000 0.431 22 F N 4.747 124.693 119.950 -0.006 0.000 2.384 22 F HA 0.596 5.123 4.527 0.001 0.000 0.359 22 F C 1.068 176.629 175.800 -0.399 0.000 1.143 22 F CA -0.486 57.376 58.000 -0.230 0.000 1.216 22 F CB 0.605 39.526 39.000 -0.132 0.000 1.512 22 F HN 0.568 nan 8.300 nan 0.000 0.573 23 G N 0.316 108.923 108.800 -0.321 0.000 2.452 23 G HA2 0.730 4.691 3.960 0.001 0.000 0.324 23 G HA3 0.730 4.691 3.960 0.001 0.000 0.324 23 G C -0.515 173.765 174.900 -1.033 0.000 1.214 23 G CA -0.749 44.031 45.100 -0.533 0.000 0.947 23 G HN 0.838 nan 8.290 nan 0.000 0.478 27 V N 1.991 121.999 119.914 0.155 0.000 3.040 27 V HA 0.530 4.651 4.120 0.001 0.000 0.312 27 V C 0.138 176.348 176.094 0.193 0.000 1.115 27 V CA -0.876 61.523 62.300 0.165 0.000 0.998 27 V CB 2.102 34.041 31.823 0.193 0.000 1.042 27 V HN 0.175 nan 8.190 nan 0.000 0.433 28 L N 2.028 123.360 121.223 0.183 0.000 2.382 28 L HA 0.221 4.561 4.340 0.001 0.000 0.259 28 L C 1.573 178.558 176.870 0.193 0.000 1.291 28 L CA 0.204 55.143 54.840 0.166 0.000 1.176 28 L CB -0.578 41.526 42.059 0.075 0.000 1.373 28 L HN 0.773 nan 8.230 nan 0.000 0.426 29 E N 0.843 121.165 120.200 0.203 0.000 2.130 29 E HA -0.157 4.194 4.350 0.001 0.000 0.196 29 E C 0.689 177.368 176.600 0.132 0.000 0.998 29 E CA 1.360 57.876 56.400 0.193 0.000 0.806 29 E CB 0.175 29.946 29.700 0.118 0.000 0.738 29 E HN 0.715 nan 8.360 nan 0.000 0.459 30 S N -1.446 114.310 115.700 0.093 0.000 2.611 30 S HA 0.354 4.825 4.470 0.001 0.000 0.268 30 S C 0.200 174.829 174.600 0.048 0.000 1.156 30 S CA -0.778 57.460 58.200 0.063 0.000 0.817 30 S CB 1.866 65.088 63.200 0.037 0.000 1.122 30 S HN 0.065 nan 8.310 nan 0.000 0.466 31 R N 1.256 121.774 120.500 0.031 0.000 2.092 31 R HA 0.093 4.434 4.340 0.001 0.000 0.231 31 R C 0.010 176.327 176.300 0.029 0.000 1.119 31 R CA 1.651 57.764 56.100 0.020 0.000 0.970 31 R CB -1.509 28.795 30.300 0.007 0.000 0.864 31 R HN 0.658 nan 8.270 nan 0.000 0.440 37 V N 1.337 121.287 119.914 0.061 0.000 2.343 37 V HA -0.275 3.845 4.120 0.001 0.000 0.247 37 V C 2.355 178.595 176.094 0.243 0.000 1.051 37 V CA 2.037 64.437 62.300 0.168 0.000 1.036 37 V CB -0.593 31.390 31.823 0.266 0.000 0.654 37 V HN 0.709 nan 8.190 nan 0.000 0.451 38 C N 0.001 119.364 119.300 0.106 0.000 2.429 38 C HA -0.182 4.279 4.460 0.001 0.000 0.277 38 C C 2.822 177.567 174.990 -0.407 0.000 1.262 38 C CA 1.728 60.688 59.018 -0.097 0.000 1.733 38 C CB -0.803 26.623 27.740 -0.524 0.000 2.010 38 C HN 0.723 nan 8.230 nan 0.000 0.483 39 E N 0.140 119.999 120.200 -0.568 0.000 2.085 39 E HA -0.170 4.181 4.350 0.001 0.000 0.194 39 E C 2.195 178.626 176.600 -0.282 0.000 0.994 39 E CA 1.441 57.487 56.400 -0.590 0.000 0.801 39 E CB -0.195 29.371 29.700 -0.223 0.000 0.743 39 E HN 0.708 nan 8.360 nan 0.000 0.453 40 A N -0.128 122.591 122.820 -0.167 0.000 1.873 40 A HA -0.168 4.153 4.320 0.001 0.000 0.215 40 A C 1.895 179.345 177.584 -0.223 0.000 1.186 40 A CA 1.340 53.276 52.037 -0.169 0.000 0.616 40 A CB -0.873 18.028 19.000 -0.165 0.000 0.823 40 A HN 0.414 nan 8.150 nan 0.000 0.442 41 Y N -0.320 119.817 120.300 -0.271 0.000 2.200 41 Y HA -0.155 4.396 4.550 0.001 0.000 0.290 41 Y C 2.626 178.148 175.900 -0.630 0.000 1.137 41 Y CA 1.496 59.322 58.100 -0.457 0.000 1.163 41 Y CB -0.392 37.737 38.460 -0.552 0.000 0.988 41 Y HN 0.098 nan 8.280 nan 0.000 0.518 42 V N 0.196 119.882 119.914 -0.380 0.000 2.332 42 V HA -0.339 3.782 4.120 0.001 0.000 0.248 42 V C 2.174 178.148 176.094 -0.199 0.000 1.055 42 V CA 1.974 64.085 62.300 -0.313 0.000 1.038 42 V CB -0.497 31.163 31.823 -0.270 0.000 0.651 42 V HN 0.365 nan 8.190 nan 0.000 0.450 43 K N -0.477 119.821 120.400 -0.171 0.000 2.026 43 K HA -0.139 4.182 4.320 0.001 0.000 0.208 43 K C 2.062 178.598 176.600 -0.106 0.000 1.048 43 K CA 1.507 57.730 56.287 -0.108 0.000 0.929 43 K CB -0.370 32.074 32.500 -0.094 0.000 0.713 43 K HN 0.341 nan 8.250 nan 0.000 0.439 44 V N 1.399 121.228 119.914 -0.141 0.000 2.307 44 V HA -0.248 3.873 4.120 0.001 0.000 0.245 44 V C 2.564 178.601 176.094 -0.094 0.000 1.045 44 V CA 2.375 64.607 62.300 -0.113 0.000 1.024 44 V CB -0.867 30.875 31.823 -0.136 0.000 0.651 44 V HN 0.564 nan 8.190 nan 0.000 0.449 45 T N -1.936 112.533 114.554 -0.141 0.000 2.867 45 T HA -0.192 4.159 4.350 0.001 0.000 0.268 45 T C 1.721 176.376 174.700 -0.076 0.000 1.057 45 T CA 1.526 63.559 62.100 -0.112 0.000 1.136 45 T CB -0.232 68.534 68.868 -0.170 0.000 0.874 45 T HN 0.379 nan 8.240 nan 0.000 0.466 46 E N 1.700 121.854 120.200 -0.077 0.000 2.072 46 E HA -0.034 4.317 4.350 0.001 0.000 0.191 46 E C 2.188 178.768 176.600 -0.033 0.000 0.985 46 E CA 1.177 57.552 56.400 -0.042 0.000 0.801 46 E CB -0.260 29.421 29.700 -0.033 0.000 0.750 46 E HN 0.648 nan 8.360 nan 0.000 0.452 47 K N -0.093 120.284 120.400 -0.037 0.000 2.026 47 K HA -0.094 4.227 4.320 0.001 0.000 0.208 47 K C 1.894 178.481 176.600 -0.021 0.000 1.048 47 K CA 1.335 57.606 56.287 -0.027 0.000 0.929 47 K CB -0.122 32.361 32.500 -0.029 0.000 0.713 47 K HN 0.181 nan 8.250 nan 0.000 0.439 48 L N -0.459 120.751 121.223 -0.022 0.000 2.418 48 L HA 0.130 4.471 4.340 0.001 0.000 0.218 48 L C 0.970 177.830 176.870 -0.017 0.000 1.125 48 L CA 0.503 55.337 54.840 -0.011 0.000 0.835 48 L CB -0.044 42.018 42.059 0.006 0.000 0.953 48 L HN 0.582 nan 8.230 nan 0.000 0.454 49 G N 0.995 109.777 108.800 -0.029 0.000 2.248 49 G HA2 -0.202 3.759 3.960 0.001 0.000 0.252 49 G HA3 -0.202 3.759 3.960 0.001 0.000 0.252 49 G C -0.264 174.599 174.900 -0.062 0.000 1.085 49 G CA -0.138 44.940 45.100 -0.036 0.000 0.845 49 G HN 0.080 nan 8.290 nan 0.000 0.494 50 V N 1.024 120.887 119.914 -0.084 0.000 2.417 50 V HA 0.499 4.619 4.120 0.001 0.000 0.291 50 V C -1.576 174.420 176.094 -0.164 0.000 1.024 50 V CA -1.810 60.385 62.300 -0.175 0.000 0.861 50 V CB 1.888 33.592 31.823 -0.199 0.000 0.985 50 V HN 0.198 nan 8.190 nan 0.000 0.436 51 P HA 0.100 nan 4.420 nan 0.000 0.265 51 P C -1.375 175.830 177.300 -0.158 0.000 1.193 51 P CA 0.287 63.285 63.100 -0.170 0.000 0.765 51 P CB 0.119 31.696 31.700 -0.204 0.000 0.823 52 Y N 2.855 123.002 120.300 -0.255 0.000 2.457 52 Y HA 0.561 5.112 4.550 0.001 0.000 0.343 52 Y C -1.613 174.127 175.900 -0.268 0.000 0.994 52 Y CA -1.050 56.894 58.100 -0.259 0.000 1.031 52 Y CB 1.648 40.028 38.460 -0.134 0.000 1.246 52 Y HN 0.123 nan 8.280 nan 0.000 0.449 53 V N 7.215 126.471 119.914 -1.096 0.000 2.577 53 V HA 0.300 4.420 4.120 0.001 0.000 0.303 53 V C -0.911 174.485 176.094 -1.162 0.000 1.042 53 V CA -0.978 60.771 62.300 -0.919 0.000 0.872 53 V CB 1.540 33.000 31.823 -0.605 0.000 0.998 53 V HN 0.693 nan 8.190 nan 0.000 0.423 54 F N 5.662 125.008 119.950 -1.007 0.000 2.427 54 F HA 0.663 5.191 4.527 0.001 0.000 0.352 54 F C 0.070 175.650 175.800 -0.367 0.000 1.100 54 F CA -0.209 57.409 58.000 -0.636 0.000 1.191 54 F CB 0.870 39.715 39.000 -0.258 0.000 1.128 54 F HN 0.509 nan 8.300 nan 0.000 0.533 55 K N 5.440 125.145 120.400 -1.159 0.000 2.324 55 K HA 0.872 5.193 4.320 0.001 0.000 0.253 55 K C -1.987 174.111 176.600 -0.837 0.000 0.932 55 K CA -0.410 55.402 56.287 -0.791 0.000 0.799 55 K CB 1.595 33.686 32.500 -0.681 0.000 1.154 55 K HN 0.849 nan 8.250 nan 0.000 0.425 56 A N 1.935 124.599 122.820 -0.259 0.000 2.605 56 A HA 0.626 4.947 4.320 0.001 0.000 0.294 56 A C -1.277 176.445 177.584 0.231 0.000 1.062 56 A CA -0.826 51.219 52.037 0.014 0.000 0.682 56 A CB 1.268 20.400 19.000 0.220 0.000 1.278 56 A HN 0.633 nan 8.150 nan 0.000 0.410 57 S N 0.131 115.928 115.700 0.163 0.000 2.585 57 S HA 0.541 5.012 4.470 0.001 0.000 0.277 57 S C 0.479 175.169 174.600 0.151 0.000 1.241 57 S CA -0.045 58.218 58.200 0.105 0.000 1.041 57 S CB 0.377 63.586 63.200 0.016 0.000 0.987 57 S HN 0.990 nan 8.310 nan 0.000 0.512 58 F N -0.129 119.935 119.950 0.189 0.000 2.714 58 F HA 0.526 5.054 4.527 0.001 0.000 0.294 58 F C 0.326 176.156 175.800 0.049 0.000 1.120 58 F CA -0.513 57.533 58.000 0.075 0.000 1.398 58 F CB 0.084 39.120 39.000 0.060 0.000 1.120 58 F HN 0.453 nan 8.300 nan 0.000 0.589 59 D N 0.201 120.434 120.400 -0.279 0.000 2.753 59 D HA 0.293 4.934 4.640 0.001 0.000 0.224 59 D C -1.477 174.652 176.300 -0.285 0.000 1.213 59 D CA -0.614 53.268 54.000 -0.196 0.000 0.833 59 D CB 1.601 42.319 40.800 -0.137 0.000 1.607 59 D HN -0.146 nan 8.370 nan 0.000 0.463 60 K N 2.475 122.721 120.400 -0.256 0.000 2.347 60 K HA 0.539 4.860 4.320 0.001 0.000 0.262 60 K C -0.230 176.205 176.600 -0.275 0.000 1.052 60 K CA -0.481 55.671 56.287 -0.225 0.000 0.946 60 K CB 1.544 33.966 32.500 -0.130 0.000 1.220 60 K HN 0.465 nan 8.250 nan 0.000 0.450 61 A N 3.093 125.663 122.820 -0.416 0.000 2.278 61 A HA -0.006 4.315 4.320 0.001 0.000 0.212 61 A C 0.600 178.109 177.584 -0.126 0.000 1.213 61 A CA 0.169 52.006 52.037 -0.332 0.000 0.840 61 A CB -0.360 18.313 19.000 -0.544 0.000 0.866 61 A HN 0.782 nan 8.150 nan 0.000 0.489 62 N N -0.287 118.373 118.700 -0.067 0.000 2.517 62 N HA 0.118 4.859 4.740 0.001 0.000 0.285 62 N C -0.562 174.959 175.510 0.018 0.000 1.528 62 N CA -0.596 52.466 53.050 0.020 0.000 0.892 62 N CB 0.680 39.251 38.487 0.140 0.000 1.356 62 N HN 0.101 nan 8.380 nan 0.000 0.495 63 R N 1.096 121.588 120.500 -0.014 0.000 2.738 63 R HA 0.061 4.402 4.340 0.001 0.000 0.268 63 R C 1.518 177.824 176.300 0.009 0.000 1.062 63 R CA 0.169 56.271 56.100 0.003 0.000 1.158 63 R CB 0.611 30.905 30.300 -0.009 0.000 1.046 63 R HN 0.314 nan 8.270 nan 0.000 0.493 64 S N -0.721 114.992 115.700 0.022 0.000 2.453 64 S HA -0.070 4.401 4.470 0.001 0.000 0.231 64 S C 0.995 175.601 174.600 0.009 0.000 1.005 64 S CA 0.428 58.639 58.200 0.019 0.000 0.949 64 S CB 0.145 63.362 63.200 0.029 0.000 0.774 64 S HN 0.545 nan 8.310 nan 0.000 0.510 65 S N -0.111 115.594 115.700 0.007 0.000 2.599 65 S HA 0.564 5.035 4.470 0.001 0.000 0.287 65 S C 0.807 175.367 174.600 -0.067 0.000 1.105 65 S CA -0.711 57.482 58.200 -0.012 0.000 0.899 65 S CB 1.164 64.395 63.200 0.052 0.000 1.100 65 S HN 0.395 nan 8.310 nan 0.000 0.482 66 I N 0.137 120.598 120.570 -0.182 0.000 2.614 66 I HA 0.056 4.227 4.170 0.001 0.000 0.258 66 I C 1.168 177.130 176.117 -0.259 0.000 1.189 66 I CA 1.251 62.397 61.300 -0.256 0.000 1.462 66 I CB -0.594 37.191 38.000 -0.359 0.000 1.092 66 I HN 0.661 nan 8.210 nan 0.000 0.442 67 H N 0.555 119.635 119.070 0.017 0.000 2.551 67 H HA 0.314 4.871 4.556 0.001 0.000 0.271 67 H C 0.730 176.083 175.328 0.041 0.000 0.984 67 H CA -0.334 55.730 56.048 0.027 0.000 1.164 67 H CB 0.227 30.005 29.762 0.026 0.000 1.437 67 H HN 0.236 nan 8.280 nan 0.000 0.550 68 S N 0.687 116.455 115.700 0.114 0.000 2.580 68 S HA -0.023 4.448 4.470 0.001 0.000 0.274 68 S C -0.361 174.307 174.600 0.114 0.000 1.329 68 S CA -0.634 57.633 58.200 0.112 0.000 1.036 68 S CB 0.548 63.791 63.200 0.072 0.000 0.919 68 S HN 0.332 nan 8.310 nan 0.000 0.515 69 Y N 3.263 123.591 120.300 0.047 0.000 2.610 69 Y HA 0.128 4.679 4.550 0.001 0.000 0.332 69 Y C 1.344 177.264 175.900 0.035 0.000 1.201 69 Y CA 0.155 58.282 58.100 0.044 0.000 1.465 69 Y CB 0.324 38.810 38.460 0.044 0.000 1.283 69 Y HN 0.701 nan 8.280 nan 0.000 0.563 70 R N 3.590 123.632 120.500 -0.762 0.000 2.569 70 R HA 0.540 4.880 4.340 0.001 0.000 0.422 70 R C 0.160 176.099 176.300 -0.602 0.000 0.980 70 R CA 0.038 55.827 56.100 -0.518 0.000 1.164 70 R CB -0.063 30.089 30.300 -0.246 0.000 1.520 70 R HN 1.033 nan 8.270 nan 0.000 0.567 71 G N 2.078 110.175 108.800 -1.171 0.000 2.541 71 G HA2 -0.156 3.804 3.960 0.001 0.000 0.686 71 G HA3 -0.156 3.804 3.960 0.001 0.000 0.686 71 G C -2.339 172.447 174.900 -0.190 0.000 1.286 71 G CA -0.399 44.434 45.100 -0.444 0.000 0.894 71 G HN -0.009 nan 8.290 nan 0.000 0.575 72 P HA 0.323 nan 4.420 nan 0.000 0.240 72 P C 1.212 178.555 177.300 0.072 0.000 1.190 72 P CA 1.965 65.104 63.100 0.065 0.000 0.781 72 P CB 0.283 32.027 31.700 0.073 0.000 0.931 76 E N 0.799 120.967 120.200 -0.053 0.000 2.106 76 E HA -0.058 4.293 4.350 0.001 0.000 0.192 76 E C 1.819 178.358 176.600 -0.102 0.000 0.984 76 E CA 1.295 57.665 56.400 -0.049 0.000 0.806 76 E CB -0.293 29.399 29.700 -0.012 0.000 0.750 76 E HN 0.432 nan 8.360 nan 0.000 0.458 77 G N 1.443 110.160 108.800 -0.138 0.000 2.418 77 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 77 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 77 G C 1.723 176.369 174.900 -0.423 0.000 1.158 77 G CA 0.480 45.409 45.100 -0.286 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.545 78 L N -0.235 120.868 121.223 -0.200 0.000 2.141 78 L HA -0.007 4.333 4.340 0.001 0.000 0.209 78 L C 2.917 179.790 176.870 0.006 0.000 1.094 78 L CA 0.956 55.794 54.840 -0.004 0.000 0.763 78 L CB -0.272 41.779 42.059 -0.013 0.000 0.908 78 L HN 0.197 nan 8.230 nan 0.000 0.437 79 K N 0.397 120.766 120.400 -0.051 0.000 2.057 79 K HA -0.126 4.195 4.320 0.001 0.000 0.207 79 K C 2.071 178.654 176.600 -0.028 0.000 1.049 79 K CA 1.260 57.531 56.287 -0.026 0.000 0.931 79 K CB -0.139 32.342 32.500 -0.032 0.000 0.714 79 K HN 0.227 nan 8.250 nan 0.000 0.440 80 I N 0.321 120.834 120.570 -0.095 0.000 2.179 80 I HA -0.275 3.895 4.170 0.001 0.000 0.242 80 I C 1.965 178.082 176.117 -0.001 0.000 1.088 80 I CA 1.205 62.449 61.300 -0.093 0.000 1.357 80 I CB -0.316 37.584 38.000 -0.167 0.000 1.051 80 I HN 0.010 nan 8.210 nan 0.000 0.409 81 F N 0.952 120.927 119.950 0.041 0.000 2.120 81 F HA -0.290 4.237 4.527 0.001 0.000 0.300 81 F C 2.729 178.533 175.800 0.007 0.000 1.095 81 F CA 1.640 59.664 58.000 0.039 0.000 1.249 81 F CB -1.164 37.880 39.000 0.073 0.000 0.995 81 F HN 0.116 nan 8.300 nan 0.000 0.480 82 Q N 0.471 120.384 119.800 0.188 0.000 2.124 82 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 82 Q C 2.152 178.181 176.000 0.048 0.000 0.977 82 Q CA 1.856 57.715 55.803 0.094 0.000 0.850 82 Q CB -0.382 28.390 28.738 0.056 0.000 0.901 82 Q HN 0.557 nan 8.270 nan 0.000 0.429 83 E N -0.691 119.529 120.200 0.034 0.000 2.106 83 E HA -0.152 4.199 4.350 0.001 0.000 0.192 83 E C 1.789 178.380 176.600 -0.014 0.000 0.984 83 E CA 0.906 57.301 56.400 -0.009 0.000 0.806 83 E CB -0.101 29.588 29.700 -0.018 0.000 0.750 83 E HN 0.445 nan 8.360 nan 0.000 0.458 84 L N 0.639 121.888 121.223 0.043 0.000 2.046 84 L HA -0.185 4.156 4.340 0.001 0.000 0.208 84 L C 2.655 179.580 176.870 0.092 0.000 1.077 84 L CA 1.293 56.192 54.840 0.099 0.000 0.747 84 L CB -0.405 41.654 42.059 0.001 0.000 0.896 84 L HN 0.077 nan 8.230 nan 0.000 0.432 85 K N -0.036 120.402 120.400 0.063 0.000 2.026 85 K HA -0.175 4.146 4.320 0.001 0.000 0.208 85 K C 1.739 178.342 176.600 0.006 0.000 1.048 85 K CA 1.583 57.897 56.287 0.045 0.000 0.929 85 K CB -0.210 32.312 32.500 0.038 0.000 0.713 85 K HN 0.275 nan 8.250 nan 0.000 0.439 86 D N -0.023 120.364 120.400 -0.022 0.000 2.144 86 D HA -0.102 4.539 4.640 0.001 0.000 0.199 86 D C 1.823 178.052 176.300 -0.119 0.000 0.984 86 D CA 1.308 55.274 54.000 -0.056 0.000 0.834 86 D CB -0.226 40.542 40.800 -0.054 0.000 0.955 86 D HN 0.186 nan 8.370 nan 0.000 0.465 87 T N -0.431 113.994 114.554 -0.216 0.000 2.852 87 T HA -0.004 4.347 4.350 0.001 0.000 0.256 87 T C 1.403 175.782 174.700 -0.536 0.000 1.038 87 T CA 0.644 62.459 62.100 -0.474 0.000 1.141 87 T CB -0.129 68.250 68.868 -0.816 0.000 0.869 87 T HN 0.068 nan 8.240 nan 0.000 0.439 88 F N 0.375 120.313 119.950 -0.019 0.000 2.720 88 F HA 0.446 4.973 4.527 0.001 0.000 0.301 88 F C 1.857 177.659 175.800 0.004 0.000 1.103 88 F CA -0.352 57.644 58.000 -0.007 0.000 1.291 88 F CB -0.250 38.747 39.000 -0.006 0.000 1.086 88 F HN 0.282 nan 8.300 nan 0.000 0.592 89 G N 1.597 110.474 108.800 0.128 0.000 2.198 89 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 89 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 89 G C 0.213 175.168 174.900 0.091 0.000 1.025 89 G CA 0.205 45.353 45.100 0.080 0.000 0.769 89 G HN 0.456 nan 8.290 nan 0.000 0.507 90 V N -3.090 116.899 119.914 0.125 0.000 2.881 90 V HA 0.778 4.899 4.120 0.001 0.000 0.303 90 V C 0.658 176.760 176.094 0.013 0.000 1.070 90 V CA -1.238 61.118 62.300 0.094 0.000 1.074 90 V CB 1.256 33.159 31.823 0.134 0.000 1.012 90 V HN 0.210 nan 8.190 nan 0.000 0.482 91 K N 3.055 123.423 120.400 -0.053 0.000 2.118 91 K HA 0.716 5.037 4.320 0.001 0.000 0.264 91 K C -0.544 175.982 176.600 -0.123 0.000 1.000 91 K CA -0.142 56.090 56.287 -0.091 0.000 0.929 91 K CB 1.097 33.523 32.500 -0.123 0.000 1.021 91 K HN 0.744 nan 8.250 nan 0.000 0.463 92 I N 2.485 122.984 120.570 -0.119 0.000 2.647 92 I HA 0.430 4.600 4.170 0.001 0.000 0.295 92 I C -0.925 175.080 176.117 -0.186 0.000 1.078 92 I CA -0.954 60.250 61.300 -0.160 0.000 1.048 92 I CB 1.901 39.740 38.000 -0.268 0.000 1.239 92 I HN 0.471 nan 8.210 nan 0.000 0.421 93 I N 4.153 124.608 120.570 -0.192 0.000 2.509 93 I HA 0.602 4.773 4.170 0.001 0.000 0.293 93 I C -0.872 175.147 176.117 -0.163 0.000 1.020 93 I CA 0.138 61.362 61.300 -0.126 0.000 1.088 93 I CB 2.070 40.072 38.000 0.003 0.000 1.267 93 I HN 0.606 nan 8.210 nan 0.000 0.430 94 T N 4.502 118.999 114.554 -0.095 0.000 2.843 94 T HA 0.381 4.732 4.350 0.001 0.000 0.302 94 T C -1.752 172.945 174.700 -0.005 0.000 1.232 94 T CA -0.664 61.442 62.100 0.011 0.000 1.009 94 T CB 1.331 70.310 68.868 0.185 0.000 1.254 94 T HN 0.731 nan 8.240 nan 0.000 0.504 95 D N 1.265 121.620 120.400 -0.074 0.000 2.229 95 D HA 0.529 5.170 4.640 0.001 0.000 0.249 95 D C 0.078 176.106 176.300 -0.454 0.000 1.027 95 D CA -0.607 53.248 54.000 -0.242 0.000 0.923 95 D CB 1.337 41.978 40.800 -0.265 0.000 1.174 95 D HN 0.499 nan 8.370 nan 0.000 0.443 96 V N -1.290 118.337 119.914 -0.480 0.000 2.680 96 V HA 0.521 4.642 4.120 0.001 0.000 0.309 96 V C -0.488 175.237 176.094 -0.616 0.000 1.052 96 V CA -0.614 61.425 62.300 -0.436 0.000 0.908 96 V CB 1.588 33.344 31.823 -0.112 0.000 1.001 96 V HN 0.702 nan 8.190 nan 0.000 0.431 97 H N 1.068 120.111 119.070 -0.044 0.000 3.058 97 H HA 0.473 5.030 4.556 0.001 0.000 0.258 97 H C 0.013 175.340 175.328 -0.003 0.000 1.015 97 H CA 0.010 56.040 56.048 -0.029 0.000 1.210 97 H CB 0.798 30.537 29.762 -0.038 0.000 1.481 97 H HN 0.721 nan 8.280 nan 0.000 0.492 98 E N 0.431 120.663 120.200 0.053 0.000 2.317 98 E HA 0.207 4.558 4.350 0.001 0.000 0.270 98 E C 0.396 176.975 176.600 -0.035 0.000 0.885 98 E CA -0.484 55.945 56.400 0.048 0.000 0.760 98 E CB 2.776 32.550 29.700 0.124 0.000 1.227 98 E HN 0.059 nan 8.360 nan 0.000 0.434 99 I N 0.842 121.447 120.570 0.060 0.000 2.194 99 I HA -0.367 3.804 4.170 0.001 0.000 0.246 99 I C 2.425 178.568 176.117 0.044 0.000 1.093 99 I CA 1.783 63.115 61.300 0.053 0.000 1.355 99 I CB -0.457 37.596 38.000 0.089 0.000 1.046 99 I HN 0.632 nan 8.210 nan 0.000 0.413 100 Y N 1.094 121.426 120.300 0.053 0.000 2.333 100 Y HA -0.193 4.357 4.550 0.001 0.000 0.290 100 Y C 2.234 178.164 175.900 0.050 0.000 1.144 100 Y CA 0.881 59.008 58.100 0.045 0.000 1.228 100 Y CB -1.081 37.404 38.460 0.042 0.000 0.985 100 Y HN 0.207 nan 8.280 nan 0.000 0.542 101 Q N -0.071 119.320 119.800 -0.682 0.000 2.297 101 Q HA -0.087 4.254 4.340 0.001 0.000 0.204 101 Q C 2.287 178.200 176.000 -0.144 0.000 0.962 101 Q CA 1.222 56.755 55.803 -0.451 0.000 0.879 101 Q CB -0.333 28.182 28.738 -0.372 0.000 0.947 101 Q HN 0.615 nan 8.270 nan 0.000 0.462 102 C N 0.903 120.150 119.300 -0.089 0.000 2.393 102 C HA -0.202 4.259 4.460 0.001 0.000 0.276 102 C C 2.688 177.669 174.990 -0.016 0.000 1.215 102 C CA 1.136 60.132 59.018 -0.035 0.000 1.743 102 C CB -0.954 26.774 27.740 -0.021 0.000 2.044 102 C HN 0.586 nan 8.230 nan 0.000 0.464 103 Q N 1.163 120.963 119.800 -0.001 0.000 1.993 103 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 103 Q C -0.308 175.695 176.000 0.005 0.000 0.984 103 Q CA 2.384 58.193 55.803 0.009 0.000 0.837 103 Q CB -1.380 27.372 28.738 0.024 0.000 0.902 103 Q HN 0.409 nan 8.270 nan 0.000 0.423 104 P HA -0.115 nan 4.420 nan 0.000 0.216 104 P C 1.726 179.016 177.300 -0.017 0.000 1.150 104 P CA 1.175 64.273 63.100 -0.002 0.000 0.837 104 P CB -0.165 31.536 31.700 0.002 0.000 0.786 105 V N 0.711 120.608 119.914 -0.028 0.000 2.379 105 V HA -0.161 3.960 4.120 0.001 0.000 0.245 105 V C 2.768 178.864 176.094 0.003 0.000 1.044 105 V CA 2.071 64.365 62.300 -0.009 0.000 1.036 105 V CB -1.688 30.149 31.823 0.024 0.000 0.664 105 V HN 0.094 nan 8.190 nan 0.000 0.453 106 A N -0.378 122.440 122.820 -0.002 0.000 2.070 106 A HA -0.224 4.097 4.320 0.001 0.000 0.220 106 A C 1.853 179.434 177.584 -0.004 0.000 1.159 106 A CA 1.784 53.818 52.037 -0.006 0.000 0.656 106 A CB -0.511 18.486 19.000 -0.005 0.000 0.800 106 A HN 0.525 nan 8.150 nan 0.000 0.453 107 D N -0.867 119.533 120.400 0.000 0.000 2.269 107 D HA -0.014 4.627 4.640 0.001 0.000 0.208 107 D C 1.763 178.067 176.300 0.006 0.000 0.963 107 D CA 1.046 55.048 54.000 0.003 0.000 0.864 107 D CB 0.224 41.028 40.800 0.006 0.000 0.936 107 D HN 0.298 nan 8.370 nan 0.000 0.505 108 V N -0.121 119.799 119.914 0.010 0.000 2.806 108 V HA 0.047 4.168 4.120 0.001 0.000 0.239 108 V C 1.222 177.310 176.094 -0.010 0.000 1.113 108 V CA 0.398 62.711 62.300 0.022 0.000 1.137 108 V CB 0.306 32.170 31.823 0.069 0.000 0.865 108 V HN 0.041 nan 8.190 nan 0.000 0.482 109 V N -1.579 118.307 119.914 -0.046 0.000 3.369 109 V HA 0.423 4.544 4.120 0.001 0.000 0.309 109 V C 0.677 176.729 176.094 -0.070 0.000 1.069 109 V CA -0.053 62.179 62.300 -0.114 0.000 1.042 109 V CB 1.136 32.835 31.823 -0.207 0.000 1.192 109 V HN 0.302 nan 8.190 nan 0.000 0.447 110 D N 0.064 120.418 120.400 -0.077 0.000 2.323 110 D HA 0.290 4.931 4.640 0.001 0.000 0.218 110 D C 0.350 176.634 176.300 -0.026 0.000 0.973 110 D CA 1.074 55.048 54.000 -0.043 0.000 0.890 110 D CB 0.902 41.676 40.800 -0.043 0.000 1.011 110 D HN 0.497 nan 8.370 nan 0.000 0.499 111 I N 1.792 122.342 120.570 -0.033 0.000 2.545 111 I HA 0.306 4.477 4.170 0.001 0.000 0.292 111 I C -0.454 175.645 176.117 -0.030 0.000 1.040 111 I CA -1.043 60.250 61.300 -0.011 0.000 1.068 111 I CB 2.700 40.720 38.000 0.033 0.000 1.251 111 I HN -0.171 nan 8.210 nan 0.000 0.424 112 I N 2.289 122.843 120.570 -0.027 0.000 2.404 112 I HA 0.575 4.746 4.170 0.001 0.000 0.293 112 I C -0.634 175.453 176.117 -0.050 0.000 0.992 112 I CA -0.621 60.658 61.300 -0.034 0.000 1.149 112 I CB 1.644 39.627 38.000 -0.028 0.000 1.315 112 I HN 0.636 nan 8.210 nan 0.000 0.446 113 Q N 4.973 124.732 119.800 -0.068 0.000 2.271 113 Q HA 0.450 4.791 4.340 0.001 0.000 0.258 113 Q C -1.444 174.482 176.000 -0.124 0.000 0.936 113 Q CA -0.961 54.788 55.803 -0.091 0.000 0.909 113 Q CB 2.156 30.849 28.738 -0.075 0.000 1.253 113 Q HN 0.801 nan 8.270 nan 0.000 0.440 114 L N 7.052 128.206 121.223 -0.114 0.000 2.261 114 L HA 0.487 4.828 4.340 0.001 0.000 0.289 114 L C -2.485 174.309 176.870 -0.126 0.000 1.059 114 L CA -1.875 52.901 54.840 -0.108 0.000 0.816 114 L CB 0.778 42.790 42.059 -0.079 0.000 1.191 114 L HN 0.555 nan 8.230 nan 0.000 0.431 115 P HA 0.057 nan 4.420 nan 0.000 0.266 115 P C 0.153 177.381 177.300 -0.121 0.000 1.195 115 P CA 0.242 63.259 63.100 -0.140 0.000 0.768 115 P CB 0.736 32.396 31.700 -0.067 0.000 0.838 116 A N 2.755 125.449 122.820 -0.209 0.000 1.908 116 A HA -0.211 4.110 4.320 0.001 0.000 0.218 116 A C 1.672 179.286 177.584 0.049 0.000 1.181 116 A CA 1.649 53.589 52.037 -0.162 0.000 0.627 116 A CB -1.525 17.316 19.000 -0.265 0.000 0.818 116 A HN 0.481 nan 8.150 nan 0.000 0.445 117 F N -0.211 119.767 119.950 0.047 0.000 2.269 117 F HA -0.004 4.524 4.527 0.001 0.000 0.301 117 F C 1.677 177.535 175.800 0.097 0.000 1.082 117 F CA 0.477 58.548 58.000 0.117 0.000 1.360 117 F CB -0.606 38.443 39.000 0.082 0.000 1.041 117 F HN 0.101 nan 8.300 nan 0.000 0.512 118 L N -0.877 120.476 121.223 0.216 0.000 2.653 118 L HA 0.287 4.627 4.340 0.001 0.000 0.231 118 L C 2.132 179.050 176.870 0.079 0.000 1.153 118 L CA 0.184 55.104 54.840 0.133 0.000 0.933 118 L CB -0.722 41.393 42.059 0.093 0.000 1.175 118 L HN 0.011 nan 8.230 nan 0.000 0.473 119 A N 0.603 123.463 122.820 0.066 0.000 2.076 119 A HA -0.127 4.194 4.320 0.001 0.000 0.220 119 A C 2.192 179.792 177.584 0.026 0.000 1.160 119 A CA 1.294 53.338 52.037 0.013 0.000 0.653 119 A CB -0.266 18.712 19.000 -0.038 0.000 0.801 119 A HN 0.426 nan 8.150 nan 0.000 0.455 120 R N -0.542 119.997 120.500 0.064 0.000 2.468 120 R HA 0.111 4.452 4.340 0.001 0.000 0.280 120 R C -0.467 175.863 176.300 0.051 0.000 0.963 120 R CA -0.189 55.945 56.100 0.056 0.000 1.083 120 R CB 0.363 30.711 30.300 0.081 0.000 1.200 120 R HN 0.395 nan 8.270 nan 0.000 0.541 121 Q N 1.081 120.912 119.800 0.051 0.000 2.348 121 Q HA 0.060 4.401 4.340 0.001 0.000 0.251 121 Q C 0.701 176.720 176.000 0.031 0.000 1.113 121 Q CA 0.394 56.224 55.803 0.044 0.000 0.902 121 Q CB 1.139 29.908 28.738 0.052 0.000 1.333 121 Q HN 0.084 nan 8.270 nan 0.000 0.457 122 T N 1.613 116.184 114.554 0.028 0.000 2.665 122 T HA -0.162 4.189 4.350 0.001 0.000 0.268 122 T C 0.909 175.621 174.700 0.020 0.000 1.035 122 T CA 1.596 63.708 62.100 0.021 0.000 1.151 122 T CB 0.104 68.983 68.868 0.019 0.000 0.862 122 T HN 0.485 nan 8.240 nan 0.000 0.438 123 D N 0.747 121.161 120.400 0.024 0.000 2.178 123 D HA -0.026 4.614 4.640 0.001 0.000 0.201 123 D C 2.036 178.350 176.300 0.025 0.000 0.980 123 D CA 0.520 54.535 54.000 0.026 0.000 0.842 123 D CB -0.336 40.483 40.800 0.031 0.000 0.948 123 D HN 0.214 nan 8.370 nan 0.000 0.472 124 L N 0.656 121.894 121.223 0.025 0.000 2.072 124 L HA -0.095 4.246 4.340 0.001 0.000 0.205 124 L C 2.199 179.072 176.870 0.006 0.000 1.079 124 L CA 1.166 56.017 54.840 0.018 0.000 0.752 124 L CB -0.422 41.649 42.059 0.021 0.000 0.906 124 L HN -0.170 nan 8.230 nan 0.000 0.436 125 V N -0.026 119.892 119.914 0.006 0.000 2.343 125 V HA -0.307 3.814 4.120 0.001 0.000 0.247 125 V C 2.594 178.688 176.094 0.000 0.000 1.051 125 V CA 2.054 64.353 62.300 -0.001 0.000 1.036 125 V CB -0.677 31.147 31.823 0.001 0.000 0.654 125 V HN 0.621 nan 8.190 nan 0.000 0.451 126 E N 0.308 120.512 120.200 0.007 0.000 2.072 126 E HA -0.057 4.293 4.350 0.001 0.000 0.191 126 E C 1.408 178.012 176.600 0.008 0.000 0.985 126 E CA 0.774 57.179 56.400 0.008 0.000 0.801 126 E CB -0.108 29.599 29.700 0.011 0.000 0.750 126 E HN 0.632 nan 8.360 nan 0.000 0.452 130 K N 1.117 121.519 120.400 0.002 0.000 2.280 130 K HA -0.109 4.211 4.320 0.001 0.000 0.202 130 K C 1.986 178.589 176.600 0.004 0.000 1.047 130 K CA 1.818 58.108 56.287 0.005 0.000 0.942 130 K CB -0.275 32.230 32.500 0.008 0.000 0.739 130 K HN 0.772 nan 8.250 nan 0.000 0.457 131 T N -2.526 112.029 114.554 0.002 0.000 2.915 131 T HA -0.031 4.320 4.350 0.001 0.000 0.269 131 T C 1.576 176.276 174.700 0.001 0.000 1.071 131 T CA 1.146 63.247 62.100 0.002 0.000 1.132 131 T CB -0.210 68.657 68.868 -0.002 0.000 0.878 131 T HN 0.372 nan 8.240 nan 0.000 0.479 132 G N 1.175 109.975 108.800 -0.000 0.000 2.159 132 G HA2 -0.036 3.925 3.960 0.001 0.000 0.256 132 G HA3 -0.036 3.925 3.960 0.001 0.000 0.256 132 G C 0.302 175.201 174.900 -0.002 0.000 0.977 132 G CA 0.101 45.201 45.100 -0.000 0.000 0.652 132 G HN 1.210 nan 8.290 nan 0.000 0.531 133 A N -0.519 122.298 122.820 -0.004 0.000 2.313 133 A HA 0.745 5.065 4.320 0.001 0.000 0.261 133 A C 0.891 178.473 177.584 -0.004 0.000 1.090 133 A CA 0.272 52.306 52.037 -0.006 0.000 0.807 133 A CB 0.789 19.783 19.000 -0.010 0.000 1.055 133 A HN 1.165 nan 8.150 nan 0.000 0.492 134 V N 1.046 120.959 119.914 -0.001 0.000 2.715 134 V HA 0.141 4.262 4.120 0.001 0.000 0.299 134 V C 0.137 176.228 176.094 -0.006 0.000 1.054 134 V CA 0.622 62.924 62.300 0.004 0.000 1.077 134 V CB 0.472 32.307 31.823 0.020 0.000 0.972 134 V HN 0.562 nan 8.190 nan 0.000 0.484 135 I N 4.619 125.181 120.570 -0.013 0.000 2.406 135 I HA 0.355 4.526 4.170 0.001 0.000 0.290 135 I C 0.147 176.237 176.117 -0.044 0.000 0.999 135 I CA -0.186 61.097 61.300 -0.029 0.000 1.124 135 I CB 1.411 39.394 38.000 -0.029 0.000 1.289 135 I HN 0.626 nan 8.210 nan 0.000 0.441 136 N N 6.240 124.900 118.700 -0.066 0.000 2.457 136 N HA 0.323 5.064 4.740 0.001 0.000 0.250 136 N C -1.280 174.163 175.510 -0.112 0.000 0.982 136 N CA -0.409 52.579 53.050 -0.104 0.000 0.941 136 N CB 1.431 39.838 38.487 -0.133 0.000 1.120 136 N HN 0.264 nan 8.380 nan 0.000 0.505 137 V N 4.486 124.335 119.914 -0.108 0.000 2.385 137 V HA 0.183 4.304 4.120 0.001 0.000 0.269 137 V C 0.282 176.289 176.094 -0.146 0.000 1.043 137 V CA -0.551 61.683 62.300 -0.110 0.000 0.906 137 V CB 0.934 32.707 31.823 -0.084 0.000 0.995 137 V HN 0.520 nan 8.190 nan 0.000 0.467 138 K N 4.501 124.797 120.400 -0.173 0.000 2.310 138 K HA 0.198 4.519 4.320 0.001 0.000 0.290 138 K C 0.110 176.595 176.600 -0.192 0.000 1.077 138 K CA -0.271 55.886 56.287 -0.217 0.000 0.922 138 K CB 0.804 33.144 32.500 -0.267 0.000 1.057 138 K HN 0.605 nan 8.250 nan 0.000 0.479 139 K N 5.075 125.368 120.400 -0.179 0.000 2.402 139 K HA 0.086 4.407 4.320 0.001 0.000 0.285 139 K C -2.245 174.214 176.600 -0.235 0.000 1.054 139 K CA -1.265 54.908 56.287 -0.189 0.000 1.001 139 K CB 0.307 32.711 32.500 -0.160 0.000 0.946 139 K HN 0.151 nan 8.250 nan 0.000 0.473 140 P HA -0.104 nan 4.420 nan 0.000 0.267 140 P C -0.285 176.780 177.300 -0.392 0.000 1.200 140 P CA 0.082 62.901 63.100 -0.469 0.000 0.772 140 P CB 0.581 31.654 31.700 -1.045 0.000 0.855 141 Q N 1.659 121.379 119.800 -0.132 0.000 2.500 141 Q HA -0.102 4.239 4.340 0.001 0.000 0.213 141 Q C 0.615 176.663 176.000 0.080 0.000 0.974 141 Q CA 1.369 57.182 55.803 0.016 0.000 0.918 141 Q CB -0.728 28.098 28.738 0.147 0.000 0.980 141 Q HN 0.577 nan 8.270 nan 0.000 0.505 142 F N -1.871 118.110 119.950 0.051 0.000 2.678 142 F HA 0.444 4.972 4.527 0.001 0.000 0.305 142 F C 0.083 175.895 175.800 0.021 0.000 1.090 142 F CA -0.970 57.053 58.000 0.039 0.000 1.272 142 F CB 0.317 39.345 39.000 0.046 0.000 1.060 142 F HN -0.101 nan 8.300 nan 0.000 0.576 143 L N 2.036 123.060 121.223 -0.333 0.000 2.334 143 L HA 0.480 4.821 4.340 0.001 0.000 0.275 143 L C 0.388 177.190 176.870 -0.114 0.000 1.036 143 L CA -0.762 53.947 54.840 -0.217 0.000 0.807 143 L CB 1.693 43.551 42.059 -0.335 0.000 1.231 143 L HN 0.353 nan 8.230 nan 0.000 0.438 144 S N 3.945 119.608 115.700 -0.062 0.000 2.601 144 S HA 0.401 4.872 4.470 0.001 0.000 0.271 144 S C -1.759 172.796 174.600 -0.077 0.000 1.305 144 S CA -0.923 57.244 58.200 -0.056 0.000 1.022 144 S CB 0.780 63.964 63.200 -0.028 0.000 0.940 144 S HN 0.570 nan 8.310 nan 0.000 0.525 145 P HA -0.039 nan 4.420 nan 0.000 0.218 145 P C 1.409 178.673 177.300 -0.061 0.000 1.149 145 P CA 0.994 64.040 63.100 -0.090 0.000 0.817 145 P CB -0.195 31.439 31.700 -0.111 0.000 0.785 146 S N -0.896 114.776 115.700 -0.046 0.000 2.399 146 S HA -0.102 4.368 4.470 0.001 0.000 0.231 146 S C 1.324 175.906 174.600 -0.029 0.000 1.022 146 S CA 0.817 58.998 58.200 -0.031 0.000 0.983 146 S CB -0.464 62.722 63.200 -0.022 0.000 0.803 146 S HN 0.231 nan 8.310 nan 0.000 0.480 150 N N 0.943 119.635 118.700 -0.013 0.000 2.120 150 N HA -0.033 4.708 4.740 0.001 0.000 0.188 150 N C 2.224 177.728 175.510 -0.010 0.000 1.024 150 N CA 1.439 54.484 53.050 -0.008 0.000 0.852 150 N CB 0.047 38.531 38.487 -0.005 0.000 1.003 150 N HN 0.394 nan 8.380 nan 0.000 0.424 151 I N 0.874 121.434 120.570 -0.017 0.000 2.226 151 I HA -0.197 3.974 4.170 0.001 0.000 0.245 151 I C 2.267 178.375 176.117 -0.016 0.000 1.100 151 I CA 0.696 61.985 61.300 -0.018 0.000 1.374 151 I CB -0.336 37.645 38.000 -0.031 0.000 1.057 151 I HN -0.110 nan 8.210 nan 0.000 0.413 152 V N 0.984 120.888 119.914 -0.016 0.000 2.287 152 V HA -0.296 3.825 4.120 0.001 0.000 0.248 152 V C 2.399 178.489 176.094 -0.007 0.000 1.053 152 V CA 2.012 64.305 62.300 -0.011 0.000 1.027 152 V CB -0.661 31.156 31.823 -0.009 0.000 0.646 152 V HN 0.447 nan 8.190 nan 0.000 0.447 153 E N -0.211 119.986 120.200 -0.005 0.000 2.110 153 E HA -0.275 4.076 4.350 0.001 0.000 0.193 153 E C 2.309 178.908 176.600 -0.001 0.000 0.988 153 E CA 1.386 57.785 56.400 -0.002 0.000 0.804 153 E CB -0.176 29.523 29.700 -0.001 0.000 0.745 153 E HN 0.537 nan 8.360 nan 0.000 0.458 154 K N 1.058 121.457 120.400 -0.002 0.000 2.057 154 K HA -0.155 4.166 4.320 0.001 0.000 0.207 154 K C 2.065 178.665 176.600 -0.001 0.000 1.049 154 K CA 1.124 57.411 56.287 -0.000 0.000 0.931 154 K CB -0.053 32.447 32.500 0.000 0.000 0.714 154 K HN 0.070 nan 8.250 nan 0.000 0.440 155 I N 1.164 121.732 120.570 -0.004 0.000 2.252 155 I HA -0.215 3.956 4.170 0.001 0.000 0.245 155 I C 2.082 178.197 176.117 -0.002 0.000 1.102 155 I CA 1.273 62.570 61.300 -0.005 0.000 1.385 155 I CB -0.186 37.808 38.000 -0.009 0.000 1.064 155 I HN 0.237 nan 8.210 nan 0.000 0.414 156 E N 0.468 120.666 120.200 -0.002 0.000 2.204 156 E HA -0.265 4.086 4.350 0.001 0.000 0.194 156 E C 1.932 178.533 176.600 0.001 0.000 0.989 156 E CA 0.836 57.236 56.400 0.000 0.000 0.824 156 E CB -0.061 29.639 29.700 0.000 0.000 0.756 156 E HN 0.483 nan 8.360 nan 0.000 0.477 157 E N 0.062 120.263 120.200 0.002 0.000 2.268 157 E HA -0.145 4.206 4.350 0.001 0.000 0.195 157 E C 1.158 177.760 176.600 0.003 0.000 0.995 157 E CA 0.740 57.142 56.400 0.003 0.000 0.836 157 E CB 0.086 29.788 29.700 0.003 0.000 0.763 157 E HN 0.199 nan 8.360 nan 0.000 0.491 158 C N 0.192 119.494 119.300 0.003 0.000 2.613 158 C HA 0.364 4.824 4.460 0.001 0.000 0.273 158 C C 1.471 176.463 174.990 0.003 0.000 1.304 158 C CA 0.356 59.376 59.018 0.003 0.000 1.702 158 C CB -0.911 26.831 27.740 0.003 0.000 1.792 158 C HN 0.706 nan 8.230 nan 0.000 0.588 159 G N 1.930 110.732 108.800 0.003 0.000 2.136 159 G HA2 -0.226 3.735 3.960 0.001 0.000 0.242 159 G HA3 -0.226 3.735 3.960 0.001 0.000 0.242 159 G C -0.296 174.605 174.900 0.002 0.000 0.989 159 G CA 0.337 45.438 45.100 0.003 0.000 0.682 159 G HN 0.511 nan 8.290 nan 0.000 0.522 160 N N 0.620 119.321 118.700 0.001 0.000 2.399 160 N HA 0.474 5.214 4.740 0.001 0.000 0.284 160 N C 0.247 175.758 175.510 0.000 0.000 1.025 160 N CA -0.150 52.900 53.050 0.001 0.000 0.885 160 N CB 1.632 40.118 38.487 -0.001 0.000 1.339 160 N HN 0.159 nan 8.380 nan 0.000 0.487 161 D N 1.702 122.103 120.400 0.002 0.000 2.395 161 D HA 0.056 4.696 4.640 0.001 0.000 0.213 161 D C -0.591 175.712 176.300 0.004 0.000 1.110 161 D CA 0.146 54.148 54.000 0.003 0.000 0.835 161 D CB -0.024 40.779 40.800 0.004 0.000 0.965 161 D HN 0.375 nan 8.370 nan 0.000 0.505 162 K N 1.228 121.631 120.400 0.004 0.000 2.187 162 K HA 0.344 4.665 4.320 0.001 0.000 0.242 162 K C -0.278 176.324 176.600 0.004 0.000 1.179 162 K CA -0.061 56.230 56.287 0.008 0.000 1.097 162 K CB 0.286 32.792 32.500 0.009 0.000 1.634 162 K HN 0.203 nan 8.250 nan 0.000 0.335 163 I N 2.965 123.536 120.570 0.003 0.000 2.406 163 I HA 0.371 4.541 4.170 0.001 0.000 0.290 163 I C -0.201 175.913 176.117 -0.005 0.000 0.999 163 I CA -0.937 60.359 61.300 -0.007 0.000 1.124 163 I CB 1.427 39.421 38.000 -0.010 0.000 1.289 163 I HN 0.242 nan 8.210 nan 0.000 0.441 164 I N 6.457 127.014 120.570 -0.022 0.000 2.493 164 I HA 0.449 4.620 4.170 0.001 0.000 0.298 164 I C -0.606 175.477 176.117 -0.056 0.000 0.998 164 I CA -0.588 60.692 61.300 -0.033 0.000 1.137 164 I CB 1.824 39.785 38.000 -0.063 0.000 1.310 164 I HN 0.308 nan 8.210 nan 0.000 0.445 165 L N 5.239 126.440 121.223 -0.037 0.000 2.334 165 L HA 0.552 4.893 4.340 0.001 0.000 0.276 165 L C -0.871 175.976 176.870 -0.038 0.000 1.014 165 L CA -0.607 54.209 54.840 -0.041 0.000 0.815 165 L CB 1.925 43.977 42.059 -0.011 0.000 1.268 165 L HN 0.588 nan 8.230 nan 0.000 0.428 166 C N 2.697 121.951 119.300 -0.076 0.000 2.383 166 C HA 0.322 4.783 4.460 0.001 0.000 0.330 166 C C -0.330 174.629 174.990 -0.051 0.000 1.168 166 C CA -0.736 58.234 59.018 -0.080 0.000 1.374 166 C CB 0.596 28.190 27.740 -0.243 0.000 2.014 166 C HN 0.817 nan 8.230 nan 0.000 0.439 167 D N 3.568 124.022 120.400 0.091 0.000 2.304 167 D HA 0.329 4.969 4.640 0.001 0.000 0.250 167 D C 0.297 176.669 176.300 0.121 0.000 1.107 167 D CA -0.107 53.926 54.000 0.054 0.000 0.885 167 D CB 0.993 41.783 40.800 -0.016 0.000 1.192 167 D HN 0.784 nan 8.370 nan 0.000 0.436 168 R N 1.878 122.397 120.500 0.032 0.000 2.642 168 R HA 0.462 4.803 4.340 0.001 0.000 0.435 168 R C 0.645 176.997 176.300 0.086 0.000 1.046 168 R CA -0.321 55.814 56.100 0.057 0.000 1.103 168 R CB 0.264 30.534 30.300 -0.051 0.000 1.425 168 R HN 0.536 nan 8.270 nan 0.000 0.586 169 G N -0.004 108.845 108.800 0.081 0.000 2.756 169 G HA2 -0.079 3.881 3.960 0.001 0.000 0.678 169 G HA3 -0.079 3.881 3.960 0.001 0.000 0.678 169 G C -0.882 174.023 174.900 0.009 0.000 1.349 169 G CA -0.418 44.712 45.100 0.050 0.000 0.847 169 G HN 0.272 nan 8.290 nan 0.000 0.548 170 T N 0.528 115.094 114.554 0.019 0.000 2.893 170 T HA 0.553 4.904 4.350 0.001 0.000 0.293 170 T C 0.232 174.995 174.700 0.106 0.000 1.027 170 T CA -0.726 61.397 62.100 0.038 0.000 0.988 170 T CB 1.559 70.429 68.868 0.003 0.000 1.043 170 T HN 0.789 nan 8.240 nan 0.000 0.461 171 N N 1.213 119.996 118.700 0.138 0.000 2.356 171 N HA 0.215 4.956 4.740 0.001 0.000 0.252 171 N C -1.126 174.516 175.510 0.221 0.000 1.241 171 N CA 0.370 53.522 53.050 0.170 0.000 0.861 171 N CB 0.226 38.809 38.487 0.159 0.000 1.075 171 N HN 0.488 nan 8.380 nan 0.000 0.461 172 F N 2.688 122.653 119.950 0.025 0.000 2.810 172 F HA 0.487 5.015 4.527 0.001 0.000 0.373 172 F C 0.597 176.384 175.800 -0.021 0.000 1.174 172 F CA 0.185 58.184 58.000 -0.002 0.000 1.141 172 F CB 0.009 39.013 39.000 0.006 0.000 1.420 172 F HN 0.660 nan 8.300 nan 0.000 0.518 173 G N 2.891 111.471 108.800 -0.366 0.000 2.642 173 G HA2 -0.285 3.676 3.960 0.001 0.000 0.231 173 G HA3 -0.285 3.676 3.960 0.001 0.000 0.231 173 G C -1.333 173.435 174.900 -0.220 0.000 1.338 173 G CA -0.487 44.355 45.100 -0.430 0.000 0.883 173 G HN 0.516 nan 8.290 nan 0.000 0.570 174 Y N 1.667 121.931 120.300 -0.060 0.000 2.299 174 Y HA 0.426 4.977 4.550 0.001 0.000 0.326 174 Y C 1.276 177.185 175.900 0.015 0.000 1.164 174 Y CA 0.028 58.119 58.100 -0.016 0.000 1.234 174 Y CB 0.869 39.316 38.460 -0.021 0.000 1.219 174 Y HN 0.620 nan 8.280 nan 0.000 0.497 175 D N 1.230 121.760 120.400 0.217 0.000 2.751 175 D HA -0.264 4.376 4.640 0.001 0.000 0.233 175 D C -0.723 175.660 176.300 0.139 0.000 1.149 175 D CA 0.948 55.036 54.000 0.148 0.000 0.682 175 D CB -0.888 39.981 40.800 0.116 0.000 1.068 175 D HN 0.574 nan 8.370 nan 0.000 0.429 176 N N -0.388 118.404 118.700 0.153 0.000 2.331 176 N HA 0.632 5.373 4.740 0.001 0.000 0.280 176 N C -1.512 174.117 175.510 0.199 0.000 1.155 176 N CA -0.531 52.622 53.050 0.172 0.000 0.822 176 N CB 1.478 40.082 38.487 0.195 0.000 1.619 176 N HN 0.014 nan 8.380 nan 0.000 0.476 177 L N 2.048 123.376 121.223 0.176 0.000 2.370 177 L HA 0.663 5.004 4.340 0.001 0.000 0.266 177 L C -0.550 176.375 176.870 0.092 0.000 1.002 177 L CA -0.800 54.130 54.840 0.149 0.000 0.818 177 L CB 2.120 44.250 42.059 0.118 0.000 1.325 177 L HN 0.449 nan 8.230 nan 0.000 0.418 178 I N 1.571 122.162 120.570 0.035 0.000 2.608 178 I HA 0.402 4.572 4.170 0.001 0.000 0.295 178 I C -0.768 175.318 176.117 -0.050 0.000 1.049 178 I CA -0.954 60.295 61.300 -0.084 0.000 1.063 178 I CB 2.793 40.602 38.000 -0.318 0.000 1.248 178 I HN 0.155 nan 8.210 nan 0.000 0.424 179 V N 4.231 124.116 119.914 -0.047 0.000 2.383 179 V HA 0.204 4.324 4.120 0.001 0.000 0.275 179 V C -0.052 175.950 176.094 -0.154 0.000 1.036 179 V CA -0.334 61.924 62.300 -0.070 0.000 0.889 179 V CB 1.277 33.100 31.823 0.000 0.000 0.985 179 V HN 0.641 nan 8.190 nan 0.000 0.459 183 G N -0.032 108.647 108.800 -0.201 0.000 2.484 183 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 183 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 183 G C 1.091 175.864 174.900 -0.212 0.000 1.130 183 G CA 0.524 45.484 45.100 -0.234 0.000 0.784 183 G HN 0.128 nan 8.290 nan 0.000 0.543 184 F N 2.523 122.430 119.950 -0.073 0.000 2.095 184 F HA -0.151 4.377 4.527 0.001 0.000 0.298 184 F C 3.181 178.959 175.800 -0.037 0.000 1.104 184 F CA 1.593 59.558 58.000 -0.058 0.000 1.232 184 F CB -0.716 38.241 39.000 -0.072 0.000 0.987 184 F HN 0.254 nan 8.300 nan 0.000 0.475 185 S N -0.027 115.761 115.700 0.147 0.000 2.370 185 S HA -0.108 4.363 4.470 0.001 0.000 0.226 185 S C 1.246 175.870 174.600 0.039 0.000 1.033 185 S CA 0.812 59.058 58.200 0.077 0.000 1.011 185 S CB -1.331 61.899 63.200 0.050 0.000 0.852 185 S HN 0.014 nan 8.310 nan 0.000 0.457 189 K N 1.723 122.134 120.400 0.019 0.000 2.025 189 K HA 0.029 4.350 4.320 0.001 0.000 0.207 189 K C 2.156 178.759 176.600 0.006 0.000 1.049 189 K CA 1.536 57.830 56.287 0.012 0.000 0.933 189 K CB -0.105 32.400 32.500 0.008 0.000 0.714 189 K HN 0.187 nan 8.250 nan 0.000 0.438 190 A N 1.742 124.563 122.820 0.002 0.000 1.972 190 A HA -0.135 4.186 4.320 0.001 0.000 0.219 190 A C 2.068 179.651 177.584 -0.001 0.000 1.169 190 A CA 2.017 54.052 52.037 -0.003 0.000 0.635 190 A CB -0.425 18.569 19.000 -0.010 0.000 0.810 190 A HN 0.396 nan 8.150 nan 0.000 0.446 191 S N -1.372 114.330 115.700 0.003 0.000 2.605 191 S HA 0.194 4.665 4.470 0.001 0.000 0.217 191 S C 0.490 175.094 174.600 0.007 0.000 0.958 191 S CA 0.369 58.571 58.200 0.003 0.000 0.919 191 S CB -0.381 62.822 63.200 0.005 0.000 0.780 191 S HN 0.503 nan 8.310 nan 0.000 0.507 192 K N 0.689 121.094 120.400 0.008 0.000 3.096 192 K HA -0.168 4.153 4.320 0.001 0.000 0.266 192 K C 0.753 177.361 176.600 0.013 0.000 1.043 192 K CA 0.317 56.610 56.287 0.010 0.000 0.758 192 K CB -2.310 30.195 32.500 0.008 0.000 1.260 192 K HN 1.052 nan 8.250 nan 0.000 0.481 193 G N -0.854 107.957 108.800 0.017 0.000 2.134 193 G HA2 -0.278 3.683 3.960 0.001 0.000 0.209 193 G HA3 -0.278 3.683 3.960 0.001 0.000 0.209 193 G C 0.075 174.990 174.900 0.025 0.000 0.993 193 G CA 0.037 45.150 45.100 0.022 0.000 0.669 193 G HN 0.342 nan 8.290 nan 0.000 0.519 194 S N 1.625 117.338 115.700 0.023 0.000 2.568 194 S HA 0.426 4.897 4.470 0.001 0.000 0.282 194 S C -1.848 172.773 174.600 0.035 0.000 1.338 194 S CA -0.358 57.856 58.200 0.024 0.000 1.045 194 S CB 0.977 64.186 63.200 0.015 0.000 0.873 194 S HN 0.273 nan 8.310 nan 0.000 0.516 195 P HA 0.185 nan 4.420 nan 0.000 0.268 195 P C -1.154 176.179 177.300 0.056 0.000 1.204 195 P CA -0.162 62.971 63.100 0.055 0.000 0.768 195 P CB 0.394 32.136 31.700 0.070 0.000 0.842 196 V N 5.309 125.268 119.914 0.074 0.000 2.448 196 V HA 0.474 4.594 4.120 0.001 0.000 0.295 196 V C 0.441 176.598 176.094 0.105 0.000 1.025 196 V CA -0.566 61.800 62.300 0.111 0.000 0.859 196 V CB 1.218 33.159 31.823 0.197 0.000 0.988 196 V HN 0.434 nan 8.190 nan 0.000 0.431 197 I N 1.582 122.226 120.570 0.124 0.000 2.693 197 I HA 0.708 4.879 4.170 0.001 0.000 0.303 197 I C -1.471 174.826 176.117 0.299 0.000 1.025 197 I CA -0.726 60.662 61.300 0.147 0.000 1.086 197 I CB 2.257 40.275 38.000 0.030 0.000 1.268 197 I HN 0.484 nan 8.210 nan 0.000 0.440 198 F N 4.520 124.548 119.950 0.130 0.000 2.402 198 F HA 0.423 4.951 4.527 0.001 0.000 0.355 198 F C -0.465 175.445 175.800 0.183 0.000 1.123 198 F CA -1.241 56.887 58.000 0.213 0.000 1.021 198 F CB 0.935 40.040 39.000 0.176 0.000 1.160 198 F HN 0.565 nan 8.300 nan 0.000 0.451 199 D N 5.857 126.254 120.400 -0.005 0.000 2.422 199 D HA 0.049 4.690 4.640 0.001 0.000 0.227 199 D C 0.833 176.832 176.300 -0.503 0.000 1.190 199 D CA 0.210 54.103 54.000 -0.180 0.000 0.905 199 D CB 1.084 41.713 40.800 -0.284 0.000 1.034 199 D HN 0.479 nan 8.370 nan 0.000 0.507 200 V N 3.729 123.222 119.914 -0.702 0.000 2.453 200 V HA -0.152 3.969 4.120 0.001 0.000 0.247 200 V C 2.244 178.166 176.094 -0.286 0.000 1.048 200 V CA 2.531 64.365 62.300 -0.776 0.000 1.049 200 V CB -0.365 31.143 31.823 -0.525 0.000 0.672 200 V HN 0.767 nan 8.190 nan 0.000 0.457 201 T N -1.509 112.920 114.554 -0.208 0.000 2.821 201 T HA -0.234 4.116 4.350 0.001 0.000 0.267 201 T C 1.731 176.270 174.700 -0.269 0.000 1.046 201 T CA 1.713 63.672 62.100 -0.234 0.000 1.139 201 T CB -0.560 68.138 68.868 -0.284 0.000 0.871 201 T HN 0.712 nan 8.240 nan 0.000 0.454 202 H N 0.879 119.936 119.070 -0.023 0.000 2.539 202 H HA 0.272 4.828 4.556 0.001 0.000 0.267 202 H C 2.458 177.780 175.328 -0.011 0.000 0.982 202 H CA 0.986 57.020 56.048 -0.023 0.000 1.146 202 H CB -0.009 29.715 29.762 -0.065 0.000 1.382 202 H HN 0.620 nan 8.280 nan 0.000 0.577 203 S N 0.242 115.981 115.700 0.066 0.000 2.593 203 S HA 0.074 4.544 4.470 0.001 0.000 0.217 203 S C 0.985 175.646 174.600 0.103 0.000 0.966 203 S CA -0.242 58.027 58.200 0.115 0.000 0.914 203 S CB -0.352 62.980 63.200 0.219 0.000 0.776 203 S HN 0.164 nan 8.310 nan 0.000 0.523 204 L N 3.132 124.393 121.223 0.064 0.000 2.598 204 L HA 0.275 4.616 4.340 0.001 0.000 0.241 204 L C 0.903 177.814 176.870 0.068 0.000 1.244 204 L CA -0.537 54.340 54.840 0.061 0.000 1.198 204 L CB -0.203 41.877 42.059 0.034 0.000 1.448 204 L HN 0.420 nan 8.230 nan 0.000 0.406 219 A N 1.086 123.927 122.820 0.034 0.000 2.121 219 A HA -0.075 4.245 4.320 0.001 0.000 0.218 219 A C 1.052 178.668 177.584 0.053 0.000 1.154 219 A CA 1.045 53.106 52.037 0.041 0.000 0.679 219 A CB -0.001 19.018 19.000 0.032 0.000 0.795 219 A HN 0.553 nan 8.150 nan 0.000 0.458 220 Q N -0.711 119.123 119.800 0.057 0.000 2.319 220 Q HA 0.094 4.435 4.340 0.001 0.000 0.209 220 Q C 1.856 177.913 176.000 0.096 0.000 0.884 220 Q CA 0.440 56.284 55.803 0.068 0.000 0.938 220 Q CB 0.152 28.927 28.738 0.062 0.000 1.098 220 Q HN 0.494 nan 8.270 nan 0.000 0.517 221 V N 0.913 120.891 119.914 0.106 0.000 2.332 221 V HA -0.272 3.849 4.120 0.001 0.000 0.248 221 V C 2.176 178.428 176.094 0.264 0.000 1.055 221 V CA 2.377 64.770 62.300 0.154 0.000 1.038 221 V CB -0.982 30.908 31.823 0.113 0.000 0.651 221 V HN 0.347 nan 8.190 nan 0.000 0.450 222 T N 0.677 115.385 114.554 0.256 0.000 2.674 222 T HA -0.210 4.141 4.350 0.001 0.000 0.265 222 T C 1.813 176.534 174.700 0.035 0.000 1.039 222 T CA 1.813 64.006 62.100 0.154 0.000 1.150 222 T CB -0.354 68.575 68.868 0.101 0.000 0.864 222 T HN 0.864 nan 8.240 nan 0.000 0.427 223 E N 1.535 121.767 120.200 0.053 0.000 2.058 223 E HA -0.132 4.219 4.350 0.001 0.000 0.194 223 E C 2.332 178.971 176.600 0.066 0.000 0.997 223 E CA 1.012 57.433 56.400 0.035 0.000 0.801 223 E CB -0.708 29.015 29.700 0.038 0.000 0.746 223 E HN 0.355 nan 8.360 nan 0.000 0.450 224 L N 0.719 122.016 121.223 0.124 0.000 2.083 224 L HA -0.152 4.188 4.340 0.001 0.000 0.209 224 L C 2.665 179.725 176.870 0.317 0.000 1.083 224 L CA 1.446 56.412 54.840 0.210 0.000 0.752 224 L CB -0.538 41.667 42.059 0.243 0.000 0.899 224 L HN 0.308 nan 8.230 nan 0.000 0.433 225 A N -0.062 122.905 122.820 0.246 0.000 1.877 225 A HA -0.234 4.087 4.320 0.001 0.000 0.216 225 A C 2.270 179.891 177.584 0.061 0.000 1.186 225 A CA 1.458 53.627 52.037 0.221 0.000 0.620 225 A CB -0.515 18.577 19.000 0.153 0.000 0.822 225 A HN 0.375 nan 8.150 nan 0.000 0.443 226 R N -0.626 119.843 120.500 -0.052 0.000 2.091 226 R HA -0.133 4.208 4.340 0.001 0.000 0.238 226 R C 2.655 178.925 176.300 -0.049 0.000 1.136 226 R CA 1.571 57.611 56.100 -0.099 0.000 0.959 226 R CB -0.528 29.712 30.300 -0.099 0.000 0.856 226 R HN 0.579 nan 8.270 nan 0.000 0.437 227 S N -0.163 115.538 115.700 0.002 0.000 2.383 227 S HA -0.116 4.355 4.470 0.001 0.000 0.229 227 S C 2.024 176.592 174.600 -0.052 0.000 1.030 227 S CA 1.539 59.732 58.200 -0.011 0.000 1.002 227 S CB -0.339 62.868 63.200 0.012 0.000 0.829 227 S HN 0.537 nan 8.310 nan 0.000 0.467 228 G N 1.277 110.051 108.800 -0.043 0.000 2.404 228 G HA2 -0.052 3.909 3.960 0.001 0.000 0.215 228 G HA3 -0.052 3.909 3.960 0.001 0.000 0.215 228 G C 1.419 176.181 174.900 -0.231 0.000 1.174 228 G CA 0.756 45.725 45.100 -0.218 0.000 0.780 228 G HN 0.520 nan 8.290 nan 0.000 0.537 229 L N 0.811 121.953 121.223 -0.136 0.000 2.201 229 L HA 0.012 4.353 4.340 0.001 0.000 0.212 229 L C 3.293 180.067 176.870 -0.160 0.000 1.105 229 L CA 0.679 55.401 54.840 -0.197 0.000 0.775 229 L CB -0.237 41.653 42.059 -0.283 0.000 0.913 229 L HN 0.303 nan 8.230 nan 0.000 0.440 230 A N -0.425 122.326 122.820 -0.115 0.000 2.070 230 A HA -0.120 4.201 4.320 0.001 0.000 0.220 230 A C 2.299 179.856 177.584 -0.045 0.000 1.159 230 A CA 1.337 53.338 52.037 -0.060 0.000 0.656 230 A CB -0.593 18.390 19.000 -0.029 0.000 0.800 230 A HN 0.215 nan 8.150 nan 0.000 0.453 231 V N -0.747 119.110 119.914 -0.095 0.000 2.407 231 V HA 0.129 4.249 4.120 0.001 0.000 0.248 231 V C 1.460 177.512 176.094 -0.071 0.000 1.055 231 V CA 1.375 63.630 62.300 -0.076 0.000 1.049 231 V CB -1.392 30.361 31.823 -0.116 0.000 0.662 231 V HN 1.305 nan 8.190 nan 0.000 0.455 232 G N 1.043 109.774 108.800 -0.116 0.000 2.721 232 G HA2 -0.086 3.875 3.960 0.001 0.000 0.462 232 G HA3 -0.086 3.875 3.960 0.001 0.000 0.462 232 G C -0.678 174.158 174.900 -0.107 0.000 1.062 232 G CA -0.102 44.953 45.100 -0.074 0.000 1.233 232 G HN 0.756 nan 8.290 nan 0.000 0.545 233 I N -1.375 119.118 120.570 -0.129 0.000 3.145 233 I HA 0.901 5.072 4.170 0.001 0.000 0.313 233 I C 0.993 177.117 176.117 0.012 0.000 1.122 233 I CA -1.139 60.085 61.300 -0.126 0.000 0.987 233 I CB 1.703 39.498 38.000 -0.342 0.000 1.236 233 I HN 0.506 nan 8.210 nan 0.000 0.453 234 A N 1.599 124.456 122.820 0.062 0.000 2.169 234 A HA 0.666 4.986 4.320 0.001 0.000 0.212 234 A C 0.941 178.689 177.584 0.273 0.000 1.153 234 A CA 0.849 52.975 52.037 0.149 0.000 0.756 234 A CB -0.671 18.410 19.000 0.135 0.000 0.813 234 A HN 1.288 nan 8.150 nan 0.000 0.471 235 G N -2.029 106.958 108.800 0.312 0.000 2.356 235 G HA2 0.478 4.439 3.960 0.001 0.000 0.294 235 G HA3 0.478 4.439 3.960 0.001 0.000 0.294 235 G C -2.039 173.142 174.900 0.468 0.000 1.423 235 G CA -0.383 45.031 45.100 0.523 0.000 0.806 235 G HN 0.653 nan 8.290 nan 0.000 0.527 236 L N -0.223 121.370 121.223 0.618 0.000 2.408 236 L HA 0.896 5.237 4.340 0.001 0.000 0.268 236 L C -1.688 175.489 176.870 0.512 0.000 0.986 236 L CA -1.018 54.099 54.840 0.462 0.000 0.820 236 L CB 1.925 44.224 42.059 0.401 0.000 1.303 236 L HN 0.587 nan 8.230 nan 0.000 0.411 237 F N 5.895 125.944 119.950 0.166 0.000 2.426 237 F HA 0.746 5.273 4.527 0.001 0.000 0.348 237 F C -1.462 174.351 175.800 0.023 0.000 1.124 237 F CA -0.595 57.468 58.000 0.105 0.000 1.008 237 F CB 1.440 40.441 39.000 0.001 0.000 1.139 237 F HN 0.482 nan 8.300 nan 0.000 0.452 238 L N 5.491 126.686 121.223 -0.046 0.000 2.422 238 L HA 0.557 4.898 4.340 0.001 0.000 0.264 238 L C -1.547 175.232 176.870 -0.151 0.000 0.984 238 L CA -0.229 54.574 54.840 -0.061 0.000 0.819 238 L CB 2.376 44.432 42.059 -0.005 0.000 1.330 238 L HN 0.651 nan 8.230 nan 0.000 0.410 239 E N 3.152 123.282 120.200 -0.115 0.000 2.199 239 E HA 0.825 5.175 4.350 0.001 0.000 0.269 239 E C -1.231 175.360 176.600 -0.015 0.000 0.899 239 E CA -0.926 55.432 56.400 -0.070 0.000 0.772 239 E CB 2.117 31.772 29.700 -0.075 0.000 1.155 239 E HN 0.769 nan 8.360 nan 0.000 0.408 240 A N 2.494 125.363 122.820 0.080 0.000 2.532 240 A HA 0.757 5.078 4.320 0.001 0.000 0.290 240 A C -1.613 176.058 177.584 0.145 0.000 1.143 240 A CA -0.519 51.556 52.037 0.063 0.000 0.728 240 A CB 1.680 20.676 19.000 -0.006 0.000 1.317 240 A HN 0.765 nan 8.150 nan 0.000 0.414 241 H N -0.252 118.819 119.070 0.002 0.000 3.085 241 H HA 0.437 4.994 4.556 0.002 0.000 0.356 241 H C -2.313 173.014 175.328 -0.001 0.000 1.178 241 H CA -1.101 54.960 56.048 0.020 0.000 1.214 241 H CB 2.528 32.301 29.762 0.017 0.000 1.881 241 H HN 0.316 nan 8.280 nan 0.000 0.538 242 P HA -0.158 nan 4.420 nan 0.000 0.215 242 P C -0.478 176.922 177.300 0.166 0.000 1.157 242 P CA 1.288 64.407 63.100 0.032 0.000 0.874 242 P CB 0.359 32.028 31.700 -0.052 0.000 0.790 243 N N -1.226 117.720 118.700 0.410 0.000 2.790 243 N HA 0.175 4.916 4.740 0.001 0.000 0.256 243 N C -2.249 173.283 175.510 0.036 0.000 1.409 243 N CA -1.362 51.809 53.050 0.202 0.000 0.799 243 N CB 1.470 40.035 38.487 0.130 0.000 1.170 243 N HN -0.021 nan 8.380 nan 0.000 0.507 244 P HA -0.185 nan 4.420 nan 0.000 0.220 244 P C 0.963 178.125 177.300 -0.229 0.000 1.155 244 P CA 1.453 64.437 63.100 -0.194 0.000 0.880 244 P CB 0.370 32.033 31.700 -0.062 0.000 0.790 245 N N -1.298 117.327 118.700 -0.125 0.000 2.512 245 N HA -0.077 4.664 4.740 0.001 0.000 0.183 245 N C 1.310 176.758 175.510 -0.103 0.000 1.073 245 N CA 0.771 53.765 53.050 -0.093 0.000 0.911 245 N CB -0.224 38.235 38.487 -0.046 0.000 0.964 245 N HN 0.361 nan 8.380 nan 0.000 0.447 246 Q N -0.126 119.592 119.800 -0.137 0.000 2.198 246 Q HA 0.283 4.624 4.340 0.001 0.000 0.209 246 Q C -0.098 175.814 176.000 -0.147 0.000 0.848 246 Q CA -0.300 55.448 55.803 -0.092 0.000 0.974 246 Q CB 0.822 29.550 28.738 -0.016 0.000 1.115 246 Q HN 0.174 nan 8.270 nan 0.000 0.494 247 A N 1.014 123.620 122.820 -0.356 0.000 2.498 247 A HA 0.032 4.353 4.320 0.001 0.000 0.239 247 A C 1.040 178.574 177.584 -0.084 0.000 1.068 247 A CA 0.097 51.931 52.037 -0.337 0.000 0.766 247 A CB 0.477 19.191 19.000 -0.477 0.000 1.003 247 A HN 0.157 nan 8.150 nan 0.000 0.497 248 K N 0.546 120.942 120.400 -0.008 0.000 2.097 248 K HA -0.088 4.233 4.320 0.001 0.000 0.206 248 K C 0.500 177.142 176.600 0.071 0.000 1.049 248 K CA 1.204 57.464 56.287 -0.044 0.000 0.933 248 K CB -0.247 32.096 32.500 -0.261 0.000 0.717 248 K HN 0.775 nan 8.250 nan 0.000 0.442 249 C N 0.947 120.320 119.300 0.121 0.000 2.604 249 C HA 0.234 4.695 4.460 0.001 0.000 0.416 249 C C -0.504 174.527 174.990 0.068 0.000 1.566 249 C CA -1.163 57.934 59.018 0.131 0.000 1.812 249 C CB 0.796 28.636 27.740 0.167 0.000 2.028 249 C HN 0.370 nan 8.230 nan 0.000 0.489 250 D N 1.120 121.563 120.400 0.071 0.000 2.339 250 D HA 0.392 5.033 4.640 0.001 0.000 0.241 250 D C -0.010 176.322 176.300 0.052 0.000 1.183 250 D CA 0.403 54.433 54.000 0.050 0.000 0.859 250 D CB 0.582 41.417 40.800 0.058 0.000 1.067 250 D HN 0.790 nan 8.370 nan 0.000 0.484 251 G N 2.637 111.447 108.800 0.018 0.000 4.160 251 G HA2 0.340 4.301 3.960 0.001 0.000 0.341 251 G HA3 0.340 4.301 3.960 0.001 0.000 0.341 251 G C -1.528 173.367 174.900 -0.008 0.000 1.510 251 G CA -1.053 44.052 45.100 0.008 0.000 1.011 251 G HN 0.175 nan 8.290 nan 0.000 0.491 252 P HA -0.120 nan 4.420 nan 0.000 0.216 252 P C 1.731 179.027 177.300 -0.006 0.000 1.153 252 P CA 1.441 64.546 63.100 0.008 0.000 0.858 252 P CB 0.359 32.076 31.700 0.028 0.000 0.789 253 S N -2.420 113.268 115.700 -0.019 0.000 2.561 253 S HA 0.575 5.045 4.470 0.001 0.000 0.245 253 S C 0.605 175.171 174.600 -0.057 0.000 1.001 253 S CA -0.623 57.557 58.200 -0.034 0.000 1.002 253 S CB -0.487 62.688 63.200 -0.042 0.000 0.805 253 S HN 0.155 nan 8.310 nan 0.000 0.458 254 A N 1.464 124.254 122.820 -0.051 0.000 2.388 254 A HA 0.638 4.959 4.320 0.001 0.000 0.257 254 A C -0.122 177.432 177.584 -0.050 0.000 1.095 254 A CA -0.521 51.485 52.037 -0.051 0.000 0.791 254 A CB 0.175 19.169 19.000 -0.011 0.000 1.029 254 A HN 0.599 nan 8.150 nan 0.000 0.489 255 L N 4.202 125.376 121.223 -0.082 0.000 2.349 255 L HA 0.427 4.768 4.340 0.001 0.000 0.275 255 L C -2.020 174.811 176.870 -0.064 0.000 1.115 255 L CA -1.574 53.202 54.840 -0.105 0.000 0.820 255 L CB 0.975 42.889 42.059 -0.240 0.000 1.135 255 L HN 0.421 nan 8.230 nan 0.000 0.445 256 P HA 0.018 nan 4.420 nan 0.000 0.268 256 P C 0.941 178.201 177.300 -0.066 0.000 1.205 256 P CA -0.028 63.058 63.100 -0.023 0.000 0.771 256 P CB 0.665 32.356 31.700 -0.015 0.000 0.858 257 L N 1.898 123.084 121.223 -0.062 0.000 2.081 257 L HA -0.250 4.090 4.340 0.001 0.000 0.212 257 L C 2.409 179.205 176.870 -0.123 0.000 1.080 257 L CA 2.386 57.151 54.840 -0.126 0.000 0.754 257 L CB -0.880 41.117 42.059 -0.102 0.000 0.893 257 L HN 0.465 nan 8.230 nan 0.000 0.433 258 S N -0.116 115.541 115.700 -0.071 0.000 2.400 258 S HA -0.180 4.291 4.470 0.001 0.000 0.232 258 S C 1.917 176.486 174.600 -0.051 0.000 1.025 258 S CA 0.957 59.125 58.200 -0.055 0.000 0.993 258 S CB -0.438 62.745 63.200 -0.030 0.000 0.808 258 S HN 0.404 nan 8.310 nan 0.000 0.478 259 A N 0.953 123.743 122.820 -0.051 0.000 2.238 259 A HA 0.434 4.755 4.320 0.001 0.000 0.208 259 A C 1.991 179.565 177.584 -0.017 0.000 1.177 259 A CA 0.055 52.081 52.037 -0.018 0.000 0.804 259 A CB -0.610 18.389 19.000 -0.000 0.000 0.823 259 A HN 0.511 nan 8.150 nan 0.000 0.482 260 L N -0.760 120.400 121.223 -0.104 0.000 1.989 260 L HA -0.248 4.093 4.340 0.001 0.000 0.211 260 L C 2.600 179.460 176.870 -0.017 0.000 1.071 260 L CA 2.118 56.877 54.840 -0.135 0.000 0.749 260 L CB -0.424 41.428 42.059 -0.344 0.000 0.890 260 L HN 0.604 nan 8.230 nan 0.000 0.431 261 E N -0.102 120.075 120.200 -0.038 0.000 2.049 261 E HA -0.227 4.124 4.350 0.001 0.000 0.198 261 E C 2.089 178.713 176.600 0.039 0.000 1.007 261 E CA 1.504 57.899 56.400 -0.008 0.000 0.809 261 E CB -0.266 29.419 29.700 -0.025 0.000 0.749 261 E HN 0.471 nan 8.360 nan 0.000 0.450 262 G N 0.069 108.897 108.800 0.047 0.000 2.418 262 G HA2 -0.301 3.659 3.960 0.001 0.000 0.217 262 G HA3 -0.301 3.659 3.960 0.001 0.000 0.217 262 G C 1.400 176.351 174.900 0.085 0.000 1.158 262 G CA 0.733 45.865 45.100 0.052 0.000 0.771 262 G HN 0.391 nan 8.290 nan 0.000 0.545 263 F N 1.237 121.177 119.950 -0.018 0.000 2.075 263 F HA -0.125 4.403 4.527 0.001 0.000 0.297 263 F C 2.722 178.534 175.800 0.021 0.000 1.113 263 F CA 1.746 59.744 58.000 -0.003 0.000 1.218 263 F CB -0.205 38.791 39.000 -0.008 0.000 0.984 263 F HN 0.002 nan 8.300 nan 0.000 0.472 264 V N -0.397 119.707 119.914 0.318 0.000 2.490 264 V HA -0.271 3.849 4.120 0.001 0.000 0.250 264 V C 2.368 178.531 176.094 0.115 0.000 1.061 264 V CA 1.932 64.387 62.300 0.258 0.000 1.064 264 V CB -0.948 31.018 31.823 0.239 0.000 0.670 264 V HN 0.361 nan 8.190 nan 0.000 0.461 265 S N -1.164 114.570 115.700 0.057 0.000 2.368 265 S HA -0.133 4.338 4.470 0.001 0.000 0.225 265 S C 1.146 175.733 174.600 -0.021 0.000 1.030 265 S CA 0.940 59.153 58.200 0.021 0.000 0.999 265 S CB -0.197 63.008 63.200 0.009 0.000 0.844 265 S HN 0.678 nan 8.310 nan 0.000 0.459 269 A N 1.618 124.431 122.820 -0.012 0.000 1.877 269 A HA -0.051 4.269 4.320 0.001 0.000 0.216 269 A C 1.923 179.461 177.584 -0.078 0.000 1.186 269 A CA 1.552 53.565 52.037 -0.041 0.000 0.620 269 A CB -0.474 18.500 19.000 -0.043 0.000 0.822 269 A HN 0.384 nan 8.150 nan 0.000 0.443 270 I N -0.517 119.989 120.570 -0.107 0.000 2.315 270 I HA -0.213 3.958 4.170 0.001 0.000 0.248 270 I C 2.141 178.168 176.117 -0.151 0.000 1.117 270 I CA 1.964 63.185 61.300 -0.131 0.000 1.404 270 I CB -0.084 37.832 38.000 -0.140 0.000 1.071 270 I HN 0.464 nan 8.210 nan 0.000 0.419 271 D N 0.468 120.783 120.400 -0.143 0.000 2.117 271 D HA -0.235 4.406 4.640 0.001 0.000 0.198 271 D C 1.755 178.013 176.300 -0.070 0.000 0.982 271 D CA 1.468 55.410 54.000 -0.097 0.000 0.828 271 D CB 0.039 40.839 40.800 -0.000 0.000 0.967 271 D HN 0.254 nan 8.370 nan 0.000 0.464 272 D N 0.153 120.525 120.400 -0.048 0.000 2.117 272 D HA -0.138 4.503 4.640 0.001 0.000 0.197 272 D C 2.152 178.347 176.300 -0.176 0.000 0.987 272 D CA 0.294 54.252 54.000 -0.070 0.000 0.829 272 D CB -0.367 40.408 40.800 -0.041 0.000 0.961 272 D HN 0.265 nan 8.370 nan 0.000 0.460 273 L N 0.752 121.836 121.223 -0.233 0.000 1.989 273 L HA -0.176 4.165 4.340 0.001 0.000 0.211 273 L C 2.266 178.633 176.870 -0.837 0.000 1.071 273 L CA 1.319 55.899 54.840 -0.432 0.000 0.749 273 L CB -0.337 41.525 42.059 -0.329 0.000 0.890 273 L HN -0.052 nan 8.230 nan 0.000 0.431 274 V N 0.037 119.585 119.914 -0.610 0.000 2.407 274 V HA -0.239 3.882 4.120 0.001 0.000 0.248 274 V C 2.471 178.376 176.094 -0.316 0.000 1.055 274 V CA 1.422 63.392 62.300 -0.549 0.000 1.049 274 V CB -0.625 31.099 31.823 -0.164 0.000 0.662 274 V HN 0.401 nan 8.190 nan 0.000 0.455 275 K N 0.719 120.995 120.400 -0.207 0.000 2.439 275 K HA -0.011 4.310 4.320 0.001 0.000 0.197 275 K C 2.233 178.782 176.600 -0.085 0.000 1.041 275 K CA 1.335 57.566 56.287 -0.093 0.000 0.970 275 K CB -0.201 32.272 32.500 -0.045 0.000 0.773 275 K HN 0.664 nan 8.250 nan 0.000 0.479 276 S N -0.358 115.240 115.700 -0.171 0.000 2.524 276 S HA 0.089 4.560 4.470 0.001 0.000 0.216 276 S C 0.551 175.158 174.600 0.011 0.000 0.987 276 S CA -0.488 57.654 58.200 -0.096 0.000 0.909 276 S CB -0.184 62.936 63.200 -0.132 0.000 0.781 276 S HN -0.059 nan 8.310 nan 0.000 0.521 277 F N 4.091 124.040 119.950 -0.002 0.000 2.538 277 F HA 0.429 4.957 4.527 0.001 0.000 0.371 277 F C -1.945 173.853 175.800 -0.002 0.000 1.087 277 F CA -2.778 55.220 58.000 -0.004 0.000 1.250 277 F CB -0.575 38.420 39.000 -0.007 0.000 1.110 277 F HN 0.102 nan 8.300 nan 0.000 0.570 278 P HA -0.004 nan 4.420 nan 0.000 0.268 278 P C -0.421 176.930 177.300 0.084 0.000 1.205 278 P CA -0.414 62.747 63.100 0.102 0.000 0.771 278 P CB 0.326 32.064 31.700 0.064 0.000 0.858 279 E N 2.203 122.439 120.200 0.059 0.000 2.406 279 E HA -0.069 4.282 4.350 0.001 0.000 0.247 279 E C 0.781 177.393 176.600 0.019 0.000 1.160 279 E CA -0.359 56.067 56.400 0.043 0.000 0.950 279 E CB -0.103 29.617 29.700 0.034 0.000 0.993 279 E HN 0.299 nan 8.360 nan 0.000 0.472 280 L N 5.656 126.882 121.223 0.004 0.000 2.187 280 L HA -0.199 4.142 4.340 0.001 0.000 0.213 280 L C 1.837 178.698 176.870 -0.016 0.000 1.100 280 L CA 2.824 57.649 54.840 -0.025 0.000 0.765 280 L CB -1.156 40.867 42.059 -0.061 0.000 0.904 280 L HN 0.857 nan 8.230 nan 0.000 0.437 281 D N -1.074 119.323 120.400 -0.004 0.000 3.691 281 D HA -0.333 4.308 4.640 0.001 0.000 0.228 281 D C 1.148 177.444 176.300 -0.007 0.000 1.236 281 D CA 3.006 57.005 54.000 -0.003 0.000 0.888 281 D CB -1.303 39.500 40.800 0.004 0.000 0.969 281 D HN 0.673 nan 8.370 nan 0.000 0.560 282 T N 0.000 114.551 114.554 -0.005 0.000 3.816 282 T HA 0.000 4.351 4.350 0.001 0.000 0.228 282 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 282 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658