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 3d62_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCS 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.802 175.800 0.004 0.000 0.967 3 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 3 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 4 R N 1.347 122.023 120.500 0.294 0.000 2.854 4 R HA 0.476 4.816 4.340 -0.001 0.000 0.271 4 R C -0.900 175.615 176.300 0.358 0.000 0.996 4 R CA -0.860 55.396 56.100 0.260 0.000 0.961 4 R CB 2.154 32.566 30.300 0.186 0.000 1.182 4 R HN 0.033 nan 8.270 nan 0.000 0.479 5 K N 3.783 124.436 120.400 0.422 0.000 2.349 5 K HA 0.141 4.461 4.320 -0.001 0.000 0.289 5 K C -0.600 176.089 176.600 0.147 0.000 1.064 5 K CA 0.133 56.650 56.287 0.384 0.000 0.947 5 K CB 0.404 32.990 32.500 0.144 0.000 1.007 5 K HN 0.480 nan 8.250 nan 0.000 0.478 6 M N 2.493 122.152 119.600 0.098 0.000 2.263 6 M HA 0.511 4.990 4.480 -0.001 0.000 0.295 6 M C -0.955 175.282 176.300 -0.106 0.000 1.028 6 M CA -0.786 54.517 55.300 0.005 0.000 0.921 6 M CB 2.032 34.643 32.600 0.019 0.000 1.601 6 M HN 0.429 nan 8.290 nan 0.000 0.440 7 A N 2.723 125.487 122.820 -0.095 0.000 2.313 7 A HA 0.729 5.048 4.320 -0.001 0.000 0.261 7 A C -0.732 176.787 177.584 -0.108 0.000 1.090 7 A CA -0.379 51.578 52.037 -0.134 0.000 0.807 7 A CB 0.290 19.242 19.000 -0.079 0.000 1.055 7 A HN 0.760 nan 8.150 nan 0.000 0.492 8 F N 0.343 120.263 119.950 -0.049 0.000 2.450 8 F HA 0.356 4.883 4.527 -0.000 0.000 0.339 8 F C -1.573 174.298 175.800 0.118 0.000 1.146 8 F CA -1.353 56.671 58.000 0.040 0.000 1.267 8 F CB 0.032 39.064 39.000 0.052 0.000 1.178 8 F HN 0.296 nan 8.300 nan 0.000 0.585 9 P HA 0.004 nan 4.420 nan 0.000 0.262 9 P C 0.032 177.505 177.300 0.288 0.000 1.182 9 P CA 0.359 63.614 63.100 0.259 0.000 0.761 9 P CB 0.469 32.286 31.700 0.196 0.000 0.795 10 S N 1.143 116.976 115.700 0.223 0.000 2.548 10 S HA 0.049 4.519 4.470 -0.001 0.000 0.215 10 S C 2.075 176.709 174.600 0.056 0.000 0.976 10 S CA 0.331 58.649 58.200 0.198 0.000 0.908 10 S CB -0.755 62.568 63.200 0.204 0.000 0.781 10 S HN 0.502 nan 8.310 nan 0.000 0.519 11 G N 3.032 111.867 108.800 0.058 0.000 2.599 11 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.219 11 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.219 11 G C 1.456 176.349 174.900 -0.012 0.000 1.193 11 G CA 1.171 46.287 45.100 0.025 0.000 0.778 11 G HN 0.545 nan 8.290 nan 0.000 0.589 12 K N -0.281 120.094 120.400 -0.041 0.000 2.209 12 K HA 0.028 4.348 4.320 -0.001 0.000 0.204 12 K C 2.549 179.102 176.600 -0.078 0.000 1.048 12 K CA 0.958 57.207 56.287 -0.062 0.000 0.940 12 K CB -0.090 32.360 32.500 -0.084 0.000 0.729 12 K HN 0.301 nan 8.250 nan 0.000 0.451 13 V N 1.200 121.010 119.914 -0.172 0.000 2.649 13 V HA -0.130 3.989 4.120 -0.001 0.000 0.248 13 V C 1.811 177.873 176.094 -0.053 0.000 1.054 13 V CA 1.306 63.503 62.300 -0.171 0.000 1.073 13 V CB -0.273 31.195 31.823 -0.593 0.000 0.699 13 V HN 0.276 nan 8.190 nan 0.000 0.463 14 E N 0.975 121.155 120.200 -0.033 0.000 2.070 14 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 14 E C 2.204 178.829 176.600 0.042 0.000 1.004 14 E CA 1.424 57.835 56.400 0.019 0.000 0.805 14 E CB -0.461 29.259 29.700 0.034 0.000 0.744 14 E HN 0.627 nan 8.360 nan 0.000 0.451 15 G N -0.275 108.546 108.800 0.036 0.000 2.708 15 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.210 15 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.210 15 G C 1.159 176.112 174.900 0.089 0.000 1.141 15 G CA 0.389 45.524 45.100 0.059 0.000 0.788 15 G HN 0.284 nan 8.290 nan 0.000 0.531 16 C N 0.297 119.641 119.300 0.073 0.000 3.070 16 C HA 0.424 4.884 4.460 -0.001 0.000 0.280 16 C C 0.640 175.712 174.990 0.136 0.000 1.264 16 C CA -0.727 58.346 59.018 0.092 0.000 1.690 16 C CB -0.600 27.141 27.740 0.002 0.000 2.049 16 C HN 0.255 nan 8.230 nan 0.000 0.636 17 M N 2.335 121.996 119.600 0.103 0.000 2.162 17 M HA 0.403 4.883 4.480 -0.001 0.000 0.356 17 M C -0.113 176.226 176.300 0.065 0.000 1.303 17 M CA 0.257 55.597 55.300 0.067 0.000 1.116 17 M CB 0.362 32.989 32.600 0.045 0.000 1.632 17 M HN 0.178 nan 8.290 nan 0.000 0.469 18 V N 1.273 121.199 119.914 0.020 0.000 3.102 18 V HA 0.605 4.725 4.120 -0.001 0.000 0.312 18 V C -0.732 175.330 176.094 -0.052 0.000 1.135 18 V CA -1.003 61.272 62.300 -0.042 0.000 1.022 18 V CB 2.287 34.031 31.823 -0.132 0.000 1.056 18 V HN 0.804 nan 8.190 nan 0.000 0.436 19 Q N 1.203 120.963 119.800 -0.067 0.000 2.394 19 Q HA 0.572 4.912 4.340 -0.001 0.000 0.259 19 Q C -1.613 174.353 176.000 -0.058 0.000 1.021 19 Q CA -0.440 55.337 55.803 -0.044 0.000 0.805 19 Q CB 1.823 30.547 28.738 -0.024 0.000 1.226 19 Q HN 0.802 nan 8.270 nan 0.000 0.476 20 V N 3.758 123.639 119.914 -0.055 0.000 2.333 20 V HA 0.297 4.417 4.120 -0.001 0.000 0.274 20 V C 0.323 176.416 176.094 -0.003 0.000 1.028 20 V CA -0.409 61.864 62.300 -0.045 0.000 0.851 20 V CB 1.119 32.890 31.823 -0.087 0.000 1.000 20 V HN 0.742 nan 8.190 nan 0.000 0.456 21 T N 3.564 118.131 114.554 0.022 0.000 2.829 21 T HA 0.525 4.875 4.350 -0.001 0.000 0.280 21 T C -0.835 173.895 174.700 0.050 0.000 0.999 21 T CA -0.510 61.608 62.100 0.030 0.000 0.983 21 T CB 1.370 70.246 68.868 0.014 0.000 0.968 21 T HN 0.695 nan 8.240 nan 0.000 0.446 22 C N 4.643 123.966 119.300 0.038 0.000 2.478 22 C HA 0.778 5.238 4.460 -0.001 0.000 0.334 22 C C 1.293 176.267 174.990 -0.027 0.000 1.106 22 C CA 0.909 59.923 59.018 -0.006 0.000 1.363 22 C CB -0.538 27.238 27.740 0.059 0.000 1.941 22 C HN 1.568 nan 8.230 nan 0.000 0.436 23 G N 5.221 113.987 108.800 -0.057 0.000 2.543 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.286 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.286 23 G C 0.704 175.596 174.900 -0.014 0.000 1.153 23 G CA 0.713 45.788 45.100 -0.041 0.000 0.968 23 G HN 0.925 nan 8.290 nan 0.000 0.544 24 T N 1.500 116.054 114.554 -0.001 0.000 3.105 24 T HA 0.413 4.763 4.350 -0.001 0.000 0.253 24 T C 0.633 175.350 174.700 0.028 0.000 1.047 24 T CA 1.222 63.329 62.100 0.012 0.000 0.944 24 T CB 0.188 69.064 68.868 0.013 0.000 1.016 24 T HN 0.715 nan 8.240 nan 0.000 0.544 25 T N 3.030 117.604 114.554 0.033 0.000 2.744 25 T HA 0.485 4.835 4.350 -0.001 0.000 0.291 25 T C -0.200 174.528 174.700 0.047 0.000 0.957 25 T CA -0.398 61.735 62.100 0.055 0.000 1.002 25 T CB 1.164 70.076 68.868 0.073 0.000 0.919 25 T HN -0.012 nan 8.240 nan 0.000 0.468 26 T N 4.934 119.520 114.554 0.054 0.000 2.965 26 T HA 0.593 4.942 4.350 -0.001 0.000 0.306 26 T C -0.812 173.917 174.700 0.049 0.000 0.991 26 T CA -0.787 61.339 62.100 0.042 0.000 1.001 26 T CB 0.527 69.420 68.868 0.042 0.000 0.984 26 T HN 0.516 nan 8.240 nan 0.000 0.446 27 L N 0.982 122.216 121.223 0.018 0.000 2.403 27 L HA 0.750 5.090 4.340 -0.001 0.000 0.253 27 L C -0.566 176.286 176.870 -0.030 0.000 1.045 27 L CA -1.317 53.526 54.840 0.005 0.000 0.845 27 L CB 0.588 42.634 42.059 -0.022 0.000 1.447 27 L HN 0.287 nan 8.230 nan 0.000 0.411 28 N N -1.013 117.664 118.700 -0.038 0.000 2.424 28 N HA 0.708 5.448 4.740 -0.001 0.000 0.257 28 N C -0.250 175.211 175.510 -0.082 0.000 1.250 28 N CA 0.182 53.202 53.050 -0.049 0.000 0.946 28 N CB 0.951 39.413 38.487 -0.042 0.000 1.175 28 N HN 1.056 nan 8.380 nan 0.000 0.477 29 G N -0.615 108.145 108.800 -0.068 0.000 2.718 29 G HA2 0.515 4.474 3.960 -0.001 0.000 0.295 29 G HA3 0.515 4.474 3.960 -0.001 0.000 0.295 29 G C -1.921 172.956 174.900 -0.038 0.000 1.421 29 G CA -0.558 44.496 45.100 -0.076 0.000 0.902 29 G HN 0.408 nan 8.290 nan 0.000 0.501 30 L N 0.925 122.128 121.223 -0.032 0.000 2.282 30 L HA 0.775 5.115 4.340 -0.001 0.000 0.288 30 L C -1.244 175.678 176.870 0.086 0.000 1.033 30 L CA -0.904 53.912 54.840 -0.040 0.000 0.807 30 L CB 1.208 43.131 42.059 -0.228 0.000 1.209 30 L HN 0.583 nan 8.230 nan 0.000 0.423 31 W N 7.931 129.151 121.300 -0.132 0.000 2.322 31 W HA 0.571 5.231 4.660 -0.001 0.000 0.321 31 W C -1.893 174.562 176.519 -0.107 0.000 0.991 31 W CA -1.163 56.117 57.345 -0.107 0.000 1.448 31 W CB 0.567 29.977 29.460 -0.083 0.000 1.239 31 W HN 0.313 nan 8.180 nan 0.000 0.399 32 L N 7.724 128.864 121.223 -0.139 0.000 2.333 32 L HA 0.300 4.640 4.340 -0.001 0.000 0.280 32 L C 0.681 177.442 176.870 -0.181 0.000 1.004 32 L CA -0.824 53.855 54.840 -0.268 0.000 0.820 32 L CB 1.508 43.310 42.059 -0.429 0.000 1.247 32 L HN 0.441 nan 8.230 nan 0.000 0.416 33 D N 1.857 122.121 120.400 -0.225 0.000 3.424 33 D HA -0.279 4.361 4.640 -0.001 0.000 0.162 33 D C 0.221 176.451 176.300 -0.117 0.000 1.055 33 D CA 2.074 55.983 54.000 -0.153 0.000 1.016 33 D CB -0.187 40.612 40.800 -0.002 0.000 0.500 33 D HN 0.905 nan 8.370 nan 0.000 0.501 34 D N 1.032 121.443 120.400 0.017 0.000 2.690 34 D HA 0.145 4.785 4.640 -0.001 0.000 0.236 34 D C -0.350 175.999 176.300 0.081 0.000 1.218 34 D CA 0.054 54.121 54.000 0.112 0.000 0.829 34 D CB -0.229 40.617 40.800 0.077 0.000 1.009 34 D HN 0.131 nan 8.370 nan 0.000 0.482 35 T N -0.964 113.628 114.554 0.064 0.000 2.900 35 T HA 0.509 4.859 4.350 -0.001 0.000 0.295 35 T C -0.613 174.041 174.700 -0.076 0.000 1.044 35 T CA -0.700 61.336 62.100 -0.106 0.000 0.995 35 T CB 2.549 71.269 68.868 -0.246 0.000 1.072 35 T HN -0.091 nan 8.240 nan 0.000 0.473 36 V N 2.907 122.652 119.914 -0.282 0.000 2.482 36 V HA 0.438 4.557 4.120 -0.001 0.000 0.295 36 V C -1.424 174.425 176.094 -0.409 0.000 1.026 36 V CA -0.962 61.215 62.300 -0.205 0.000 0.856 36 V CB 0.962 32.689 31.823 -0.159 0.000 1.001 36 V HN 0.839 nan 8.190 nan 0.000 0.424 37 Y N 3.540 123.765 120.300 -0.125 0.000 2.352 37 Y HA 0.755 5.305 4.550 -0.001 0.000 0.326 37 Y C 0.575 176.349 175.900 -0.209 0.000 1.166 37 Y CA -0.426 57.567 58.100 -0.178 0.000 1.182 37 Y CB 1.777 40.109 38.460 -0.213 0.000 1.216 37 Y HN 0.901 nan 8.280 nan 0.000 0.474 38 C N 0.516 119.763 119.300 -0.088 0.000 3.275 38 C HA 0.590 5.049 4.460 -0.001 0.000 0.340 38 C C -3.137 171.688 174.990 -0.275 0.000 1.366 38 C CA -2.399 56.502 59.018 -0.194 0.000 1.227 38 C CB 1.359 28.977 27.740 -0.203 0.000 1.512 38 C HN 0.521 nan 8.230 nan 0.000 0.461 39 P HA 0.274 nan 4.420 nan 0.000 0.268 39 P C 0.596 177.655 177.300 -0.401 0.000 1.205 39 P CA -0.024 62.709 63.100 -0.612 0.000 0.771 39 P CB 0.433 31.477 31.700 -1.094 0.000 0.858 40 R N 3.338 123.704 120.500 -0.224 0.000 2.316 40 R HA -0.101 4.239 4.340 -0.001 0.000 0.202 40 R C 1.346 177.676 176.300 0.050 0.000 1.029 40 R CA 0.971 56.999 56.100 -0.121 0.000 1.018 40 R CB -0.822 29.368 30.300 -0.183 0.000 0.888 40 R HN 0.623 nan 8.270 nan 0.000 0.471 41 H N -0.518 118.611 119.070 0.098 0.000 2.547 41 H HA 0.079 4.635 4.556 -0.001 0.000 0.266 41 H C 1.440 176.859 175.328 0.152 0.000 0.988 41 H CA 0.405 56.613 56.048 0.266 0.000 1.147 41 H CB 0.232 30.142 29.762 0.247 0.000 1.365 41 H HN 0.136 nan 8.280 nan 0.000 0.589 42 V N 2.464 122.354 119.914 -0.041 0.000 2.626 42 V HA -0.174 3.945 4.120 -0.001 0.000 0.252 42 V C 2.406 178.570 176.094 0.116 0.000 1.067 42 V CA 1.287 63.602 62.300 0.023 0.000 1.081 42 V CB -0.604 31.195 31.823 -0.039 0.000 0.686 42 V HN 0.632 nan 8.190 nan 0.000 0.468 43 I N -2.058 118.611 120.570 0.164 0.000 2.761 43 I HA 0.034 4.204 4.170 -0.001 0.000 0.261 43 I C 1.204 177.381 176.117 0.100 0.000 1.198 43 I CA 0.147 61.533 61.300 0.144 0.000 1.482 43 I CB -0.921 37.195 38.000 0.193 0.000 1.100 43 I HN 0.186 nan 8.210 nan 0.000 0.445 44 C N 3.005 122.391 119.300 0.143 0.000 2.605 44 C HA 0.374 4.834 4.460 -0.001 0.000 0.404 44 C C 1.298 176.326 174.990 0.064 0.000 1.284 44 C CA -0.156 58.910 59.018 0.080 0.000 2.199 44 C CB 0.624 28.429 27.740 0.108 0.000 2.647 44 C HN 0.574 nan 8.230 nan 0.000 0.604 45 T N 0.388 114.955 114.554 0.022 0.000 2.927 45 T HA 0.510 4.860 4.350 -0.001 0.000 0.281 45 T C 1.101 175.812 174.700 0.018 0.000 0.998 45 T CA -0.106 62.006 62.100 0.019 0.000 1.019 45 T CB 1.213 70.081 68.868 -0.000 0.000 1.061 45 T HN 0.792 nan 8.240 nan 0.000 0.518 46 A N 0.452 123.284 122.820 0.019 0.000 1.915 46 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 46 A C 2.111 179.696 177.584 0.003 0.000 1.198 46 A CA 1.683 53.729 52.037 0.016 0.000 0.647 46 A CB -0.860 18.150 19.000 0.017 0.000 0.825 46 A HN 0.848 nan 8.150 nan 0.000 0.456 47 E N -0.516 119.682 120.200 -0.004 0.000 2.489 47 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 47 E C 0.507 177.092 176.600 -0.025 0.000 1.057 47 E CA 0.163 56.556 56.400 -0.012 0.000 0.866 47 E CB -0.130 29.563 29.700 -0.011 0.000 0.916 47 E HN 0.555 nan 8.360 nan 0.000 0.500 48 D N -0.214 120.167 120.400 -0.032 0.000 2.349 48 D HA -0.007 4.633 4.640 -0.001 0.000 0.215 48 D C 1.339 177.591 176.300 -0.080 0.000 1.016 48 D CA 0.082 54.044 54.000 -0.064 0.000 0.870 48 D CB 0.432 41.187 40.800 -0.075 0.000 0.917 48 D HN 0.140 nan 8.370 nan 0.000 0.524 49 M N 0.409 119.985 119.600 -0.041 0.000 2.562 49 M HA -0.012 4.467 4.480 -0.001 0.000 0.257 49 M C 1.884 178.170 176.300 -0.023 0.000 1.099 49 M CA 0.215 55.500 55.300 -0.026 0.000 1.099 49 M CB -0.643 31.950 32.600 -0.013 0.000 1.427 49 M HN 0.073 nan 8.290 nan 0.000 0.489 50 L N 0.948 122.155 121.223 -0.027 0.000 1.924 50 L HA -0.123 4.217 4.340 -0.001 0.000 0.222 50 L C 1.002 177.857 176.870 -0.024 0.000 1.081 50 L CA 1.840 56.668 54.840 -0.021 0.000 0.780 50 L CB -0.190 41.856 42.059 -0.021 0.000 0.891 50 L HN 0.369 nan 8.230 nan 0.000 0.434 51 N N -0.172 118.505 118.700 -0.039 0.000 2.617 51 N HA 0.311 5.050 4.740 -0.001 0.000 0.263 51 N C -2.734 172.725 175.510 -0.084 0.000 1.074 51 N CA -1.380 51.644 53.050 -0.042 0.000 0.841 51 N CB 1.114 39.585 38.487 -0.026 0.000 1.221 51 N HN 0.125 nan 8.380 nan 0.000 0.529 52 P HA 0.251 nan 4.420 nan 0.000 0.294 52 P C -1.237 175.904 177.300 -0.266 0.000 1.294 52 P CA -0.400 62.508 63.100 -0.319 0.000 0.827 52 P CB 1.123 32.423 31.700 -0.666 0.000 0.992 53 N N 1.680 120.245 118.700 -0.226 0.000 3.044 53 N HA 0.165 4.905 4.740 -0.001 0.000 0.254 53 N C 0.524 176.006 175.510 -0.046 0.000 1.253 53 N CA -0.349 52.651 53.050 -0.084 0.000 0.944 53 N CB -0.065 38.397 38.487 -0.041 0.000 1.217 53 N HN 0.285 nan 8.380 nan 0.000 0.498 54 Y N 0.951 121.279 120.300 0.047 0.000 2.081 54 Y HA -0.311 4.238 4.550 -0.001 0.000 0.280 54 Y C 2.494 178.428 175.900 0.057 0.000 1.163 54 Y CA 1.456 59.591 58.100 0.059 0.000 1.135 54 Y CB 0.136 38.638 38.460 0.070 0.000 0.970 54 Y HN 0.568 nan 8.280 nan 0.000 0.498 55 E N 0.089 120.414 120.200 0.208 0.000 2.118 55 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 55 E C 1.141 177.800 176.600 0.098 0.000 0.992 55 E CA 1.758 58.238 56.400 0.134 0.000 0.804 55 E CB -0.582 29.177 29.700 0.098 0.000 0.741 55 E HN 0.497 nan 8.360 nan 0.000 0.458 56 D N 0.841 121.284 120.400 0.072 0.000 2.149 56 D HA 0.021 4.661 4.640 -0.001 0.000 0.201 56 D C 2.204 178.526 176.300 0.038 0.000 0.972 56 D CA 0.688 54.714 54.000 0.044 0.000 0.835 56 D CB -0.082 40.731 40.800 0.022 0.000 0.966 56 D HN 0.142 nan 8.370 nan 0.000 0.476 57 L N 0.010 121.254 121.223 0.036 0.000 2.056 57 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 57 L C 2.236 179.142 176.870 0.059 0.000 1.078 57 L CA 0.434 55.289 54.840 0.025 0.000 0.749 57 L CB -0.427 41.633 42.059 0.001 0.000 0.901 57 L HN 0.093 nan 8.230 nan 0.000 0.433 58 L N 0.097 121.391 121.223 0.118 0.000 2.129 58 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 58 L C 2.303 179.260 176.870 0.144 0.000 1.087 58 L CA 1.694 56.632 54.840 0.163 0.000 0.757 58 L CB -0.301 41.879 42.059 0.201 0.000 0.896 58 L HN 0.104 nan 8.230 nan 0.000 0.434 59 I N -0.735 119.897 120.570 0.103 0.000 2.179 59 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 59 I C 2.576 178.721 176.117 0.047 0.000 1.088 59 I CA 1.296 62.649 61.300 0.088 0.000 1.357 59 I CB -0.278 37.759 38.000 0.062 0.000 1.051 59 I HN 0.234 nan 8.210 nan 0.000 0.409 60 R N 0.726 121.232 120.500 0.010 0.000 2.139 60 R HA -0.130 4.209 4.340 -0.001 0.000 0.243 60 R C 0.483 176.726 176.300 -0.095 0.000 1.145 60 R CA 0.850 56.930 56.100 -0.033 0.000 0.976 60 R CB -0.403 29.872 30.300 -0.043 0.000 0.866 60 R HN 0.206 nan 8.270 nan 0.000 0.449 61 K N 1.385 121.711 120.400 -0.123 0.000 2.185 61 K HA 0.196 4.516 4.320 -0.001 0.000 0.271 61 K C 0.167 176.558 176.600 -0.347 0.000 1.013 61 K CA 0.013 56.112 56.287 -0.312 0.000 0.943 61 K CB 1.595 33.883 32.500 -0.353 0.000 0.998 61 K HN 0.027 nan 8.250 nan 0.000 0.468 62 S N 0.494 115.857 115.700 -0.562 0.000 2.697 62 S HA 0.311 4.781 4.470 -0.001 0.000 0.289 62 S C 0.727 175.012 174.600 -0.525 0.000 1.149 62 S CA -0.961 56.969 58.200 -0.449 0.000 0.850 62 S CB 0.897 64.039 63.200 -0.097 0.000 1.151 62 S HN 0.408 nan 8.310 nan 0.000 0.491 63 N N 1.672 120.306 118.700 -0.111 0.000 2.192 63 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 63 N C 1.424 176.961 175.510 0.044 0.000 1.013 63 N CA 2.093 55.200 53.050 0.095 0.000 0.863 63 N CB -0.808 37.801 38.487 0.205 0.000 0.990 63 N HN 0.927 nan 8.380 nan 0.000 0.430 64 H N -2.033 116.983 119.070 -0.090 0.000 2.555 64 H HA 0.303 4.859 4.556 -0.001 0.000 0.269 64 H C 1.476 176.690 175.328 -0.191 0.000 0.988 64 H CA 0.748 56.737 56.048 -0.099 0.000 1.178 64 H CB -0.103 29.612 29.762 -0.077 0.000 1.373 64 H HN -0.045 nan 8.280 nan 0.000 0.588 65 S N 0.020 115.302 115.700 -0.696 0.000 2.522 65 S HA 0.058 4.528 4.470 -0.001 0.000 0.227 65 S C -0.325 173.884 174.600 -0.652 0.000 0.986 65 S CA 0.154 57.899 58.200 -0.758 0.000 0.929 65 S CB -0.130 62.460 63.200 -1.017 0.000 0.769 65 S HN 0.245 nan 8.310 nan 0.000 0.529 66 F N 0.876 120.736 119.950 -0.150 0.000 2.420 66 F HA 0.483 5.010 4.527 -0.001 0.000 0.342 66 F C 0.031 175.777 175.800 -0.090 0.000 1.113 66 F CA -1.079 56.852 58.000 -0.115 0.000 1.059 66 F CB 0.868 39.796 39.000 -0.119 0.000 1.128 66 F HN -0.105 nan 8.300 nan 0.000 0.475 67 L N 4.799 126.080 121.223 0.096 0.000 2.504 67 L HA 0.443 4.782 4.340 -0.001 0.000 0.249 67 L C -1.055 175.806 176.870 -0.014 0.000 1.120 67 L CA -0.520 54.333 54.840 0.020 0.000 0.997 67 L CB 0.140 42.198 42.059 -0.000 0.000 1.349 67 L HN 0.360 nan 8.230 nan 0.000 0.439 68 V N 2.813 122.700 119.914 -0.046 0.000 2.508 68 V HA 0.165 4.285 4.120 -0.001 0.000 0.281 68 V C 0.193 176.193 176.094 -0.156 0.000 1.041 68 V CA -0.093 62.130 62.300 -0.127 0.000 1.016 68 V CB 1.118 32.821 31.823 -0.199 0.000 0.984 68 V HN 0.612 nan 8.190 nan 0.000 0.478 69 Q N 3.186 122.892 119.800 -0.155 0.000 2.464 69 Q HA 0.474 4.814 4.340 -0.001 0.000 0.256 69 Q C -0.215 175.687 176.000 -0.164 0.000 1.020 69 Q CA -0.514 55.205 55.803 -0.140 0.000 0.716 69 Q CB 1.850 30.543 28.738 -0.075 0.000 1.230 69 Q HN 0.899 nan 8.270 nan 0.000 0.494 70 A N 2.327 125.002 122.820 -0.243 0.000 2.899 70 A HA 0.481 4.801 4.320 -0.001 0.000 0.287 70 A C 1.217 178.759 177.584 -0.070 0.000 1.715 70 A CA 0.832 52.744 52.037 -0.208 0.000 1.393 70 A CB -0.944 17.824 19.000 -0.387 0.000 1.070 70 A HN 1.029 nan 8.150 nan 0.000 0.587 71 G N 1.986 110.767 108.800 -0.033 0.000 4.610 71 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.323 71 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.323 71 G C 1.042 175.935 174.900 -0.012 0.000 1.377 71 G CA 0.874 45.973 45.100 -0.001 0.000 1.023 71 G HN 0.646 nan 8.290 nan 0.000 0.755 72 N N -0.298 118.394 118.700 -0.013 0.000 2.360 72 N HA 0.202 4.941 4.740 -0.001 0.000 0.211 72 N C 0.323 175.816 175.510 -0.029 0.000 1.147 72 N CA 0.545 53.586 53.050 -0.015 0.000 0.866 72 N CB 1.510 39.997 38.487 -0.001 0.000 1.206 72 N HN 0.358 nan 8.380 nan 0.000 0.478 73 V N 2.821 122.713 119.914 -0.037 0.000 2.450 73 V HA 0.008 4.128 4.120 -0.001 0.000 0.281 73 V C 0.477 176.513 176.094 -0.095 0.000 1.019 73 V CA 0.348 62.617 62.300 -0.053 0.000 1.062 73 V CB 0.717 32.512 31.823 -0.046 0.000 0.979 73 V HN 0.206 nan 8.190 nan 0.000 0.477 74 Q N 4.186 123.940 119.800 -0.078 0.000 2.279 74 Q HA 0.483 4.822 4.340 -0.001 0.000 0.256 74 Q C -0.894 175.038 176.000 -0.114 0.000 0.937 74 Q CA -0.456 55.292 55.803 -0.092 0.000 0.933 74 Q CB 1.010 29.714 28.738 -0.056 0.000 1.189 74 Q HN 0.689 nan 8.270 nan 0.000 0.417 75 L N 3.607 124.729 121.223 -0.168 0.000 2.312 75 L HA 0.428 4.768 4.340 -0.001 0.000 0.281 75 L C 0.224 177.030 176.870 -0.108 0.000 1.070 75 L CA -0.365 54.362 54.840 -0.188 0.000 0.805 75 L CB 1.154 42.998 42.059 -0.357 0.000 1.174 75 L HN 0.520 nan 8.230 nan 0.000 0.434 76 R N 2.907 123.367 120.500 -0.067 0.000 2.210 76 R HA 0.266 4.606 4.340 -0.001 0.000 0.338 76 R C -0.791 175.501 176.300 -0.015 0.000 1.062 76 R CA -0.407 55.679 56.100 -0.023 0.000 0.902 76 R CB 1.075 31.372 30.300 -0.005 0.000 1.050 76 R HN 0.462 nan 8.270 nan 0.000 0.461 77 V N 7.896 127.815 119.914 0.007 0.000 2.455 77 V HA 0.143 4.263 4.120 -0.001 0.000 0.273 77 V C 0.807 176.940 176.094 0.065 0.000 1.045 77 V CA 0.027 62.342 62.300 0.026 0.000 0.976 77 V CB 0.685 32.543 31.823 0.058 0.000 0.993 77 V HN 0.862 nan 8.190 nan 0.000 0.475 78 I N 4.685 125.286 120.570 0.052 0.000 3.976 78 I HA 0.777 4.947 4.170 -0.001 0.000 0.337 78 I C 0.566 176.733 176.117 0.084 0.000 1.359 78 I CA 0.255 61.593 61.300 0.064 0.000 1.098 78 I CB 0.164 38.189 38.000 0.041 0.000 1.027 78 I HN 0.737 nan 8.210 nan 0.000 0.394 79 G N 1.601 110.464 108.800 0.105 0.000 2.498 79 G HA2 0.396 4.356 3.960 -0.001 0.000 0.301 79 G HA3 0.396 4.356 3.960 -0.001 0.000 0.301 79 G C -1.742 173.232 174.900 0.123 0.000 1.577 79 G CA -0.597 44.572 45.100 0.114 0.000 0.868 79 G HN 0.444 nan 8.290 nan 0.000 0.599 80 H N -1.039 118.032 119.070 0.002 0.000 2.679 80 H HA 0.868 5.424 4.556 -0.001 0.000 0.360 80 H C -0.747 174.567 175.328 -0.023 0.000 1.105 80 H CA -0.686 55.336 56.048 -0.044 0.000 1.196 80 H CB 1.816 31.627 29.762 0.082 0.000 1.636 80 H HN 1.132 nan 8.280 nan 0.000 0.531 81 S N 3.467 119.125 115.700 -0.070 0.000 2.535 81 S HA 0.379 4.848 4.470 -0.001 0.000 0.272 81 S C -0.662 173.917 174.600 -0.036 0.000 1.149 81 S CA -1.046 57.106 58.200 -0.080 0.000 0.888 81 S CB 2.113 65.262 63.200 -0.085 0.000 1.110 81 S HN 0.749 nan 8.310 nan 0.000 0.463 82 M N 2.707 122.302 119.600 -0.009 0.000 2.211 82 M HA 0.380 4.859 4.480 -0.001 0.000 0.356 82 M C -0.350 175.945 176.300 -0.008 0.000 1.216 82 M CA 0.018 55.317 55.300 -0.002 0.000 1.134 82 M CB 0.974 33.588 32.600 0.023 0.000 1.564 82 M HN 0.891 nan 8.290 nan 0.000 0.463 83 Q N 5.428 125.221 119.800 -0.011 0.000 2.798 83 Q HA 0.236 4.575 4.340 -0.001 0.000 0.250 83 Q C -0.475 175.509 176.000 -0.026 0.000 1.006 83 Q CA -0.438 55.364 55.803 -0.001 0.000 0.759 83 Q CB 0.353 29.115 28.738 0.040 0.000 1.201 83 Q HN 1.068 nan 8.270 nan 0.000 0.486 84 N N 0.590 119.272 118.700 -0.030 0.000 1.424 84 N HA -0.307 4.433 4.740 -0.001 0.000 0.147 84 N C 0.347 175.817 175.510 -0.066 0.000 0.709 84 N CA 2.079 55.103 53.050 -0.043 0.000 1.052 84 N CB -1.292 37.161 38.487 -0.058 0.000 1.281 84 N HN 0.624 nan 8.380 nan 0.000 0.478 85 C N 1.787 121.038 119.300 -0.083 0.000 2.696 85 C HA 0.384 4.844 4.460 -0.001 0.000 0.264 85 C C 1.100 176.065 174.990 -0.041 0.000 1.288 85 C CA -0.391 58.576 59.018 -0.085 0.000 1.717 85 C CB -1.092 26.599 27.740 -0.083 0.000 1.893 85 C HN 0.182 nan 8.230 nan 0.000 0.577 86 L N 0.868 122.056 121.223 -0.058 0.000 2.334 86 L HA 0.487 4.826 4.340 -0.001 0.000 0.275 86 L C -0.395 176.444 176.870 -0.052 0.000 1.036 86 L CA -0.622 54.189 54.840 -0.047 0.000 0.807 86 L CB 1.146 43.188 42.059 -0.030 0.000 1.231 86 L HN -0.030 nan 8.230 nan 0.000 0.438 87 L N 3.470 124.640 121.223 -0.089 0.000 2.255 87 L HA 0.338 4.678 4.340 -0.001 0.000 0.289 87 L C 0.081 176.849 176.870 -0.170 0.000 1.046 87 L CA 0.039 54.803 54.840 -0.126 0.000 0.816 87 L CB 0.711 42.661 42.059 -0.183 0.000 1.197 87 L HN 0.457 nan 8.230 nan 0.000 0.427 88 R N 5.264 125.673 120.500 -0.153 0.000 2.216 88 R HA 0.496 4.836 4.340 -0.001 0.000 0.332 88 R C -1.357 174.777 176.300 -0.277 0.000 1.056 88 R CA -0.219 55.727 56.100 -0.255 0.000 0.901 88 R CB 0.337 30.558 30.300 -0.131 0.000 1.039 88 R HN 0.692 nan 8.270 nan 0.000 0.456 89 L N 5.051 126.060 121.223 -0.356 0.000 2.353 89 L HA 0.361 4.701 4.340 -0.001 0.000 0.270 89 L C -0.346 176.404 176.870 -0.199 0.000 1.003 89 L CA -0.970 53.702 54.840 -0.281 0.000 0.862 89 L CB 1.535 43.379 42.059 -0.358 0.000 1.221 89 L HN 0.470 nan 8.230 nan 0.000 0.430 90 K N 2.809 123.136 120.400 -0.121 0.000 2.416 90 K HA 0.329 4.648 4.320 -0.001 0.000 0.283 90 K C -0.384 176.199 176.600 -0.028 0.000 1.037 90 K CA -0.173 56.078 56.287 -0.061 0.000 0.995 90 K CB 0.724 33.204 32.500 -0.034 0.000 0.938 90 K HN 0.412 nan 8.250 nan 0.000 0.475 91 V N 0.213 120.130 119.914 0.006 0.000 2.919 91 V HA 0.482 4.602 4.120 -0.001 0.000 0.316 91 V C -0.300 175.826 176.094 0.053 0.000 1.077 91 V CA -1.183 61.128 62.300 0.018 0.000 0.977 91 V CB 1.780 33.604 31.823 0.002 0.000 1.039 91 V HN 0.705 nan 8.190 nan 0.000 0.441 92 D N 1.415 121.837 120.400 0.037 0.000 2.304 92 D HA 0.405 5.045 4.640 -0.001 0.000 0.250 92 D C -0.137 176.215 176.300 0.086 0.000 1.107 92 D CA 1.051 55.081 54.000 0.050 0.000 0.885 92 D CB 0.769 41.586 40.800 0.028 0.000 1.192 92 D HN 1.094 nan 8.370 nan 0.000 0.436 93 T N 1.360 115.984 114.554 0.116 0.000 1.004 93 T HA -0.075 4.275 4.350 -0.001 0.000 0.725 93 T C -0.152 174.753 174.700 0.343 0.000 0.981 93 T CA 0.497 62.713 62.100 0.193 0.000 3.835 93 T CB -1.548 67.435 68.868 0.192 0.000 2.176 93 T HN 0.554 nan 8.240 nan 0.000 0.393 94 S N 2.321 118.149 115.700 0.215 0.000 2.586 94 S HA 0.559 5.029 4.470 -0.001 0.000 0.274 94 S C 0.191 174.720 174.600 -0.118 0.000 1.281 94 S CA -0.910 57.357 58.200 0.113 0.000 1.035 94 S CB 1.302 64.505 63.200 0.006 0.000 0.962 94 S HN 0.756 nan 8.310 nan 0.000 0.512 95 N N 3.058 121.298 118.700 -0.768 0.000 2.434 95 N HA 0.160 4.899 4.740 -0.001 0.000 0.268 95 N C -1.191 173.983 175.510 -0.559 0.000 1.256 95 N CA -1.861 50.350 53.050 -1.398 0.000 0.914 95 N CB 0.692 38.007 38.487 -1.953 0.000 1.088 95 N HN 0.470 nan 8.380 nan 0.000 0.478 96 P HA -0.043 nan 4.420 nan 0.000 0.225 96 P C 0.232 177.446 177.300 -0.144 0.000 1.156 96 P CA 1.076 64.084 63.100 -0.155 0.000 0.787 96 P CB 0.372 32.040 31.700 -0.053 0.000 0.802 97 K N -0.500 119.790 120.400 -0.184 0.000 2.444 97 K HA 0.103 4.423 4.320 -0.001 0.000 0.193 97 K C 0.187 176.717 176.600 -0.118 0.000 1.024 97 K CA 0.072 56.291 56.287 -0.113 0.000 1.077 97 K CB -0.252 32.212 32.500 -0.061 0.000 0.833 97 K HN 0.076 nan 8.250 nan 0.000 0.517 98 T N 4.390 118.836 114.554 -0.179 0.000 2.822 98 T HA 0.013 4.363 4.350 -0.001 0.000 0.288 98 T C -1.915 172.777 174.700 -0.014 0.000 0.991 98 T CA -0.817 61.218 62.100 -0.108 0.000 1.176 98 T CB 0.326 69.121 68.868 -0.122 0.000 0.951 98 T HN 0.157 nan 8.240 nan 0.000 0.526 99 P HA 0.318 nan 4.420 nan 0.000 0.279 99 P C -0.386 176.971 177.300 0.095 0.000 1.276 99 P CA -0.904 62.224 63.100 0.046 0.000 0.801 99 P CB 0.698 32.419 31.700 0.035 0.000 1.127 100 K N 0.932 121.346 120.400 0.023 0.000 2.416 100 K HA 0.121 4.441 4.320 -0.001 0.000 0.283 100 K C -0.858 175.780 176.600 0.063 0.000 1.037 100 K CA 0.234 56.512 56.287 -0.015 0.000 0.995 100 K CB -0.775 31.702 32.500 -0.039 0.000 0.938 100 K HN 0.519 nan 8.250 nan 0.000 0.475 101 Y N 0.183 120.469 120.300 -0.022 0.000 2.581 101 Y HA 0.661 5.211 4.550 -0.001 0.000 0.345 101 Y C -1.268 174.604 175.900 -0.046 0.000 1.036 101 Y CA -1.209 56.900 58.100 0.014 0.000 1.042 101 Y CB 1.683 40.263 38.460 0.200 0.000 1.289 101 Y HN 0.516 nan 8.280 nan 0.000 0.471 102 K N 2.418 122.951 120.400 0.222 0.000 2.477 102 K HA 0.513 4.832 4.320 -0.001 0.000 0.255 102 K C -1.902 174.927 176.600 0.382 0.000 0.952 102 K CA -0.728 55.630 56.287 0.118 0.000 0.826 102 K CB 2.613 35.141 32.500 0.048 0.000 1.331 102 K HN 0.704 nan 8.250 nan 0.000 0.437 103 F N 2.358 122.424 119.950 0.193 0.000 2.415 103 F HA 0.394 4.920 4.527 -0.001 0.000 0.348 103 F C 0.298 176.141 175.800 0.073 0.000 1.119 103 F CA -1.164 56.916 58.000 0.133 0.000 1.069 103 F CB 1.567 40.602 39.000 0.058 0.000 1.124 103 F HN 0.136 nan 8.300 nan 0.000 0.472 104 V N 1.655 121.723 119.914 0.257 0.000 2.914 104 V HA 0.605 4.724 4.120 -0.001 0.000 0.314 104 V C -0.758 175.415 176.094 0.131 0.000 1.084 104 V CA -1.224 61.166 62.300 0.150 0.000 0.963 104 V CB 2.019 33.907 31.823 0.109 0.000 1.025 104 V HN 0.835 nan 8.190 nan 0.000 0.432 105 R N 3.847 124.421 120.500 0.122 0.000 2.346 105 R HA 0.575 4.914 4.340 -0.001 0.000 0.309 105 R C -0.001 176.445 176.300 0.244 0.000 1.119 105 R CA -0.662 55.548 56.100 0.183 0.000 1.112 105 R CB 0.563 30.892 30.300 0.048 0.000 1.132 105 R HN 0.968 nan 8.270 nan 0.000 0.538 106 I N 0.524 121.244 120.570 0.251 0.000 2.648 106 I HA 0.102 4.272 4.170 -0.001 0.000 0.284 106 I C -0.036 176.200 176.117 0.198 0.000 1.153 106 I CA -0.331 61.059 61.300 0.150 0.000 1.426 106 I CB 0.764 38.797 38.000 0.056 0.000 1.381 106 I HN 0.356 nan 8.210 nan 0.000 0.571 107 Q N 6.036 125.929 119.800 0.154 0.000 2.340 107 Q HA 0.390 4.729 4.340 -0.001 0.000 0.249 107 Q C -2.238 173.834 176.000 0.120 0.000 0.957 107 Q CA -1.591 54.308 55.803 0.159 0.000 0.882 107 Q CB 0.885 29.703 28.738 0.134 0.000 1.235 107 Q HN 0.507 nan 8.270 nan 0.000 0.439 108 P HA -0.002 nan 4.420 nan 0.000 0.267 108 P C 0.580 177.896 177.300 0.026 0.000 1.200 108 P CA 0.955 64.062 63.100 0.011 0.000 0.772 108 P CB 0.440 32.078 31.700 -0.105 0.000 0.855 109 G N 0.847 109.647 108.800 0.000 0.000 2.258 109 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.233 109 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.233 109 G C 0.181 175.109 174.900 0.046 0.000 1.006 109 G CA -0.309 44.798 45.100 0.011 0.000 0.620 109 G HN 0.580 nan 8.290 nan 0.000 0.511 110 Q N 1.691 121.538 119.800 0.079 0.000 2.373 110 Q HA 0.487 4.827 4.340 -0.001 0.000 0.255 110 Q C 0.708 176.772 176.000 0.107 0.000 0.980 110 Q CA 0.750 56.621 55.803 0.113 0.000 0.882 110 Q CB 0.745 29.557 28.738 0.123 0.000 1.249 110 Q HN 0.549 nan 8.270 nan 0.000 0.438 111 T N -0.486 114.126 114.554 0.097 0.000 2.943 111 T HA 0.743 5.092 4.350 -0.001 0.000 0.284 111 T C -0.455 174.332 174.700 0.145 0.000 1.015 111 T CA -0.736 61.367 62.100 0.004 0.000 1.042 111 T CB 0.658 69.470 68.868 -0.092 0.000 1.055 111 T HN 0.499 nan 8.240 nan 0.000 0.500 112 F N -1.910 117.969 119.950 -0.119 0.000 2.711 112 F HA 0.771 5.298 4.527 -0.000 0.000 0.313 112 F C -0.836 174.816 175.800 -0.248 0.000 1.141 112 F CA -1.336 56.581 58.000 -0.137 0.000 0.941 112 F CB 1.009 39.935 39.000 -0.124 0.000 1.349 112 F HN 0.529 nan 8.300 nan 0.000 0.464 113 S N 1.080 116.626 115.700 -0.257 0.000 2.554 113 S HA 0.687 5.157 4.470 -0.001 0.000 0.278 113 S C -0.613 173.679 174.600 -0.514 0.000 1.242 113 S CA -0.688 57.198 58.200 -0.524 0.000 1.051 113 S CB 1.611 64.441 63.200 -0.617 0.000 0.986 113 S HN 0.531 nan 8.310 nan 0.000 0.502 114 V N 3.493 123.125 119.914 -0.471 0.000 2.532 114 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 114 V C -0.451 175.551 176.094 -0.154 0.000 1.041 114 V CA -0.786 61.374 62.300 -0.234 0.000 0.926 114 V CB 1.489 33.012 31.823 -0.500 0.000 0.992 114 V HN 0.682 nan 8.190 nan 0.000 0.457 115 L N 4.956 126.318 121.223 0.231 0.000 2.297 115 L HA 0.718 5.058 4.340 -0.001 0.000 0.277 115 L C 0.550 177.473 176.870 0.088 0.000 1.040 115 L CA -0.259 54.698 54.840 0.195 0.000 0.867 115 L CB 0.491 42.736 42.059 0.311 0.000 1.244 115 L HN 0.762 nan 8.230 nan 0.000 0.433 116 A N 4.538 127.364 122.820 0.009 0.000 2.492 116 A HA 0.466 4.785 4.320 -0.001 0.000 0.254 116 A C -0.189 177.318 177.584 -0.128 0.000 1.091 116 A CA -0.071 51.942 52.037 -0.039 0.000 0.768 116 A CB -0.330 18.731 19.000 0.101 0.000 1.028 116 A HN 0.794 nan 8.150 nan 0.000 0.498 117 C N 1.483 120.556 119.300 -0.379 0.000 2.712 117 C HA 0.723 5.183 4.460 -0.001 0.000 0.308 117 C C -1.158 173.471 174.990 -0.602 0.000 1.201 117 C CA -0.527 58.314 59.018 -0.296 0.000 1.554 117 C CB 0.772 28.456 27.740 -0.093 0.000 2.117 117 C HN 0.794 nan 8.230 nan 0.000 0.480 118 Y N 1.830 122.183 120.300 0.087 0.000 2.344 118 Y HA 0.351 4.901 4.550 -0.001 0.000 0.328 118 Y C -0.120 175.816 175.900 0.058 0.000 1.067 118 Y CA -0.534 57.614 58.100 0.079 0.000 1.247 118 Y CB 0.451 38.955 38.460 0.074 0.000 1.113 118 Y HN 0.945 nan 8.280 nan 0.000 0.465 119 N N -0.177 118.610 118.700 0.145 0.000 4.088 119 N HA -0.160 4.580 4.740 -0.001 0.000 0.318 119 N C 0.817 176.363 175.510 0.061 0.000 2.184 119 N CA 0.590 53.691 53.050 0.084 0.000 3.032 119 N CB 0.138 38.675 38.487 0.084 0.000 0.280 119 N HN 1.071 nan 8.380 nan 0.000 0.793 120 G N 0.510 109.327 108.800 0.028 0.000 3.307 120 G HA2 0.044 4.004 3.960 -0.001 0.000 0.200 120 G HA3 0.044 4.004 3.960 -0.001 0.000 0.200 120 G C 0.027 174.948 174.900 0.035 0.000 1.148 120 G CA 0.788 45.898 45.100 0.017 0.000 1.387 120 G HN 0.842 nan 8.290 nan 0.000 0.527 121 S N -0.853 114.879 115.700 0.054 0.000 2.532 121 S HA 0.675 5.145 4.470 -0.001 0.000 0.299 121 S C -2.992 171.658 174.600 0.082 0.000 1.105 121 S CA -1.860 56.380 58.200 0.066 0.000 1.018 121 S CB 3.272 66.513 63.200 0.068 0.000 1.021 121 S HN -0.067 nan 8.310 nan 0.000 0.483 122 P HA 0.214 nan 4.420 nan 0.000 0.268 122 P C 0.355 177.731 177.300 0.126 0.000 1.204 122 P CA -0.177 62.977 63.100 0.091 0.000 0.768 122 P CB 1.113 32.863 31.700 0.084 0.000 0.842 123 S N 1.881 117.682 115.700 0.168 0.000 2.599 123 S HA 0.427 4.897 4.470 -0.001 0.000 0.236 123 S C 0.625 175.333 174.600 0.180 0.000 1.077 123 S CA 0.749 59.081 58.200 0.220 0.000 0.906 123 S CB -0.168 63.294 63.200 0.436 0.000 0.804 123 S HN 0.585 nan 8.310 nan 0.000 0.497 124 G N -0.140 108.770 108.800 0.183 0.000 2.576 124 G HA2 0.542 4.501 3.960 -0.001 0.000 0.290 124 G HA3 0.542 4.501 3.960 -0.001 0.000 0.290 124 G C -2.143 172.853 174.900 0.160 0.000 1.442 124 G CA -0.016 45.185 45.100 0.169 0.000 0.792 124 G HN 0.743 nan 8.290 nan 0.000 0.491 125 V N 0.641 120.649 119.914 0.158 0.000 2.808 125 V HA 0.880 5.000 4.120 -0.001 0.000 0.308 125 V C -1.649 174.509 176.094 0.108 0.000 1.099 125 V CA -0.792 61.548 62.300 0.067 0.000 0.920 125 V CB 1.475 33.358 31.823 0.099 0.000 1.014 125 V HN 1.416 nan 8.190 nan 0.000 0.425 126 Y N 2.555 122.820 120.300 -0.059 0.000 2.638 126 Y HA 0.762 5.312 4.550 -0.001 0.000 0.335 126 Y C -0.816 174.966 175.900 -0.197 0.000 1.155 126 Y CA -1.178 56.849 58.100 -0.121 0.000 1.046 126 Y CB 1.671 40.044 38.460 -0.144 0.000 1.303 126 Y HN 0.612 nan 8.280 nan 0.000 0.460 127 Q N 1.709 121.456 119.800 -0.088 0.000 2.271 127 Q HA 0.732 5.071 4.340 -0.001 0.000 0.258 127 Q C -0.957 174.882 176.000 -0.268 0.000 0.936 127 Q CA -0.446 55.197 55.803 -0.266 0.000 0.909 127 Q CB 1.178 29.749 28.738 -0.277 0.000 1.253 127 Q HN 0.945 nan 8.270 nan 0.000 0.440 128 C N 0.906 119.923 119.300 -0.472 0.000 3.157 128 C HA 1.063 5.522 4.460 -0.001 0.000 0.368 128 C C -0.492 174.142 174.990 -0.594 0.000 1.623 128 C CA -0.886 57.853 59.018 -0.465 0.000 1.530 128 C CB 0.720 28.253 27.740 -0.344 0.000 2.152 128 C HN 0.904 nan 8.230 nan 0.000 0.456 129 A N 0.096 122.665 122.820 -0.418 0.000 2.414 129 A HA 0.741 5.060 4.320 -0.001 0.000 0.306 129 A C -0.699 176.790 177.584 -0.158 0.000 1.054 129 A CA -0.353 51.524 52.037 -0.267 0.000 0.724 129 A CB 1.164 20.050 19.000 -0.190 0.000 1.267 129 A HN 1.089 nan 8.150 nan 0.000 0.418 130 M N 3.267 122.852 119.600 -0.025 0.000 2.292 130 M HA 0.230 4.710 4.480 -0.001 0.000 0.342 130 M C 0.299 176.569 176.300 -0.050 0.000 1.538 130 M CA 0.068 55.364 55.300 -0.006 0.000 1.163 130 M CB -0.136 32.456 32.600 -0.013 0.000 1.823 130 M HN 0.591 nan 8.290 nan 0.000 0.462 131 R N 5.821 126.293 120.500 -0.046 0.000 2.643 131 R HA 0.173 4.513 4.340 -0.001 0.000 0.270 131 R C -1.809 174.410 176.300 -0.135 0.000 1.061 131 R CA -1.851 54.209 56.100 -0.066 0.000 1.107 131 R CB -0.654 29.632 30.300 -0.023 0.000 0.999 131 R HN 0.464 nan 8.270 nan 0.000 0.460 132 P HA -0.158 nan 4.420 nan 0.000 0.217 132 P C 0.578 177.730 177.300 -0.247 0.000 1.148 132 P CA 1.382 64.368 63.100 -0.190 0.000 0.828 132 P CB 0.136 31.780 31.700 -0.093 0.000 0.783 133 N N -1.809 116.844 118.700 -0.078 0.000 2.383 133 N HA -0.115 4.625 4.740 -0.001 0.000 0.192 133 N C -0.031 175.650 175.510 0.284 0.000 1.141 133 N CA 0.002 53.112 53.050 0.100 0.000 0.851 133 N CB -1.264 37.307 38.487 0.139 0.000 0.976 133 N HN 0.263 nan 8.380 nan 0.000 0.465 134 H N -1.562 117.623 119.070 0.192 0.000 2.969 134 H HA -0.136 4.420 4.556 -0.000 0.000 0.269 134 H C -0.309 175.229 175.328 0.349 0.000 1.230 134 H CA 1.176 57.387 56.048 0.272 0.000 1.123 134 H CB -2.433 27.517 29.762 0.313 0.000 1.289 134 H HN 0.635 nan 8.280 nan 0.000 0.364 135 T N -1.811 112.913 114.554 0.284 0.000 2.919 135 T HA 0.797 5.146 4.350 -0.001 0.000 0.282 135 T C 0.334 175.112 174.700 0.129 0.000 1.020 135 T CA -0.964 61.263 62.100 0.212 0.000 0.994 135 T CB 2.889 71.836 68.868 0.133 0.000 1.180 135 T HN 0.127 nan 8.240 nan 0.000 0.566 136 I N 0.417 121.076 120.570 0.149 0.000 2.722 136 I HA 0.394 4.563 4.170 -0.001 0.000 0.295 136 I C -0.675 175.582 176.117 0.233 0.000 1.161 136 I CA -0.919 60.457 61.300 0.128 0.000 1.032 136 I CB 2.551 40.615 38.000 0.108 0.000 1.244 136 I HN 0.800 nan 8.210 nan 0.000 0.421 137 K N 3.690 124.176 120.400 0.143 0.000 2.419 137 K HA 0.603 4.922 4.320 -0.001 0.000 0.244 137 K C 0.209 176.885 176.600 0.126 0.000 1.045 137 K CA -0.251 56.140 56.287 0.174 0.000 1.004 137 K CB 1.854 34.369 32.500 0.025 0.000 1.376 137 K HN 0.858 nan 8.250 nan 0.000 0.460 138 G N 0.274 109.209 108.800 0.225 0.000 3.257 138 G HA2 0.442 4.402 3.960 -0.001 0.000 0.205 138 G HA3 0.442 4.402 3.960 -0.001 0.000 0.205 138 G C -1.013 173.606 174.900 -0.468 0.000 1.234 138 G CA -0.585 44.379 45.100 -0.225 0.000 0.918 138 G HN 0.299 nan 8.290 nan 0.000 0.602 139 S N -0.389 114.776 115.700 -0.891 0.000 2.659 139 S HA 0.648 5.118 4.470 -0.001 0.000 0.312 139 S C -1.634 172.484 174.600 -0.803 0.000 1.114 139 S CA -0.296 57.545 58.200 -0.598 0.000 1.063 139 S CB 0.864 63.805 63.200 -0.431 0.000 0.996 139 S HN 0.384 nan 8.310 nan 0.000 0.478 140 F N 2.303 122.210 119.950 -0.072 0.000 2.941 140 F HA 0.414 4.940 4.527 -0.000 0.000 0.359 140 F C -0.117 175.796 175.800 0.189 0.000 1.231 140 F CA -0.617 57.388 58.000 0.008 0.000 1.089 140 F CB 0.784 39.561 39.000 -0.371 0.000 1.407 140 F HN 0.347 nan 8.300 nan 0.000 0.538 141 L N 2.214 123.696 121.223 0.432 0.000 2.657 141 L HA 0.467 4.806 4.340 -0.001 0.000 0.240 141 L C -0.002 177.077 176.870 0.348 0.000 1.151 141 L CA -1.061 53.954 54.840 0.291 0.000 0.831 141 L CB 0.737 42.858 42.059 0.104 0.000 1.539 141 L HN 0.598 nan 8.230 nan 0.000 0.511 142 N N 0.790 119.629 118.700 0.231 0.000 2.293 142 N HA -0.040 4.699 4.740 -0.001 0.000 0.253 142 N C 0.497 176.183 175.510 0.294 0.000 1.248 142 N CA 0.800 53.981 53.050 0.219 0.000 0.845 142 N CB 0.107 38.678 38.487 0.140 0.000 1.073 142 N HN 0.811 nan 8.380 nan 0.000 0.464 143 G N 0.544 109.496 108.800 0.254 0.000 2.147 143 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.244 143 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.244 143 G C 0.572 175.597 174.900 0.208 0.000 1.005 143 G CA 0.610 45.847 45.100 0.229 0.000 0.713 143 G HN 1.050 nan 8.290 nan 0.000 0.515 144 S N -1.929 113.908 115.700 0.229 0.000 2.524 144 S HA 0.299 4.768 4.470 -0.001 0.000 0.215 144 S C 1.190 175.873 174.600 0.138 0.000 0.986 144 S CA 0.424 58.660 58.200 0.061 0.000 0.911 144 S CB 0.192 63.518 63.200 0.211 0.000 0.805 144 S HN 0.757 nan 8.310 nan 0.000 0.501 145 C N 2.626 122.048 119.300 0.204 0.000 2.634 145 C HA 0.616 5.075 4.460 -0.001 0.000 0.418 145 C C 1.880 176.847 174.990 -0.038 0.000 1.373 145 C CA 0.609 59.700 59.018 0.122 0.000 1.756 145 C CB -0.502 27.317 27.740 0.131 0.000 2.589 145 C HN 0.890 nan 8.230 nan 0.000 0.602 146 G N 2.539 111.267 108.800 -0.120 0.000 2.307 146 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.210 146 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.210 146 G C 0.313 175.181 174.900 -0.054 0.000 1.005 146 G CA 0.112 45.134 45.100 -0.130 0.000 0.634 146 G HN 0.735 nan 8.290 nan 0.000 0.496 147 S N 0.808 116.519 115.700 0.019 0.000 2.558 147 S HA 0.428 4.897 4.470 -0.001 0.000 0.293 147 S C 0.768 175.468 174.600 0.168 0.000 1.292 147 S CA 0.390 58.657 58.200 0.113 0.000 1.063 147 S CB 1.280 64.616 63.200 0.227 0.000 0.831 147 S HN 1.524 nan 8.310 nan 0.000 0.499 148 V N 0.868 120.926 119.914 0.240 0.000 2.975 148 V HA 1.021 5.140 4.120 -0.001 0.000 0.318 148 V C 0.486 176.928 176.094 0.580 0.000 1.077 148 V CA -0.869 61.627 62.300 0.326 0.000 1.000 148 V CB 1.499 33.507 31.823 0.308 0.000 1.066 148 V HN 0.838 nan 8.190 nan 0.000 0.452 149 G N 1.298 110.460 108.800 0.602 0.000 2.524 149 G HA2 0.860 4.819 3.960 -0.001 0.000 0.310 149 G HA3 0.860 4.819 3.960 -0.001 0.000 0.310 149 G C -1.341 173.819 174.900 0.433 0.000 1.279 149 G CA -0.675 44.777 45.100 0.587 0.000 0.974 149 G HN 1.424 nan 8.290 nan 0.000 0.484 150 F N -0.686 119.394 119.950 0.216 0.000 2.741 150 F HA 0.661 5.188 4.527 -0.001 0.000 0.311 150 F C -1.216 174.615 175.800 0.052 0.000 1.149 150 F CA -1.549 56.450 58.000 -0.002 0.000 0.930 150 F CB 1.319 40.183 39.000 -0.226 0.000 1.312 150 F HN 0.337 nan 8.300 nan 0.000 0.450 151 N N 0.721 119.439 118.700 0.030 0.000 2.328 151 N HA 0.684 5.424 4.740 -0.001 0.000 0.299 151 N C -1.597 173.635 175.510 -0.463 0.000 1.179 151 N CA -0.599 52.347 53.050 -0.173 0.000 0.793 151 N CB 2.732 41.209 38.487 -0.017 0.000 1.366 151 N HN 0.713 nan 8.380 nan 0.000 0.493 152 I N 0.863 120.695 120.570 -1.230 0.000 2.493 152 I HA 0.157 4.327 4.170 -0.001 0.000 0.279 152 I C -0.780 175.022 176.117 -0.525 0.000 1.045 152 I CA -0.576 60.236 61.300 -0.815 0.000 1.106 152 I CB 1.359 38.944 38.000 -0.692 0.000 1.216 152 I HN 0.210 nan 8.210 nan 0.000 0.459 153 D N 4.775 125.063 120.400 -0.186 0.000 2.193 153 D HA 0.273 4.913 4.640 -0.001 0.000 0.244 153 D C 0.268 176.646 176.300 0.130 0.000 1.064 153 D CA 0.319 54.325 54.000 0.011 0.000 0.845 153 D CB 1.177 41.988 40.800 0.019 0.000 1.148 153 D HN 0.397 nan 8.370 nan 0.000 0.464 154 Y N 3.388 123.679 120.300 -0.014 0.000 2.819 154 Y HA -0.426 4.123 4.550 -0.001 0.000 0.471 154 Y C -0.303 175.586 175.900 -0.019 0.000 1.159 154 Y CA 2.937 61.031 58.100 -0.011 0.000 2.693 154 Y CB -1.293 37.153 38.460 -0.023 0.000 1.165 154 Y HN 0.611 nan 8.280 nan 0.000 0.615 155 D N -1.231 119.088 120.400 -0.136 0.000 2.969 155 D HA 0.360 4.999 4.640 -0.001 0.000 0.317 155 D C -0.926 175.304 176.300 -0.117 0.000 1.650 155 D CA 0.392 54.272 54.000 -0.200 0.000 0.789 155 D CB -0.386 40.206 40.800 -0.347 0.000 1.277 155 D HN 0.570 nan 8.370 nan 0.000 0.463 156 C N 1.321 120.598 119.300 -0.038 0.000 2.345 156 C HA 0.724 5.184 4.460 -0.001 0.000 0.323 156 C C -0.192 174.745 174.990 -0.088 0.000 1.276 156 C CA -0.304 58.704 59.018 -0.017 0.000 1.543 156 C CB 0.480 28.265 27.740 0.074 0.000 2.211 156 C HN 0.256 nan 8.230 nan 0.000 0.493 157 V N 6.816 126.665 119.914 -0.108 0.000 2.385 157 V HA 0.327 4.447 4.120 -0.001 0.000 0.269 157 V C 0.430 176.384 176.094 -0.234 0.000 1.043 157 V CA 0.144 62.282 62.300 -0.271 0.000 0.906 157 V CB 1.231 32.773 31.823 -0.468 0.000 0.995 157 V HN 0.953 nan 8.190 nan 0.000 0.467 158 S N 5.943 121.518 115.700 -0.208 0.000 2.434 158 S HA 0.549 5.019 4.470 -0.001 0.000 0.318 158 S C -0.405 174.166 174.600 -0.049 0.000 1.062 158 S CA -0.364 57.810 58.200 -0.043 0.000 1.116 158 S CB -0.112 63.087 63.200 -0.003 0.000 0.977 158 S HN 0.455 nan 8.310 nan 0.000 0.480 159 F N 1.826 121.920 119.950 0.239 0.000 2.456 159 F HA 0.252 4.779 4.527 -0.001 0.000 0.358 159 F C 1.540 177.377 175.800 0.063 0.000 1.095 159 F CA -0.748 57.352 58.000 0.166 0.000 1.216 159 F CB 0.531 39.606 39.000 0.125 0.000 1.125 159 F HN 0.743 nan 8.300 nan 0.000 0.549 160 C N 1.669 121.054 119.300 0.142 0.000 4.154 160 C HA 0.418 4.877 4.460 -0.001 0.000 0.359 160 C C -0.692 174.299 174.990 0.002 0.000 1.702 160 C CA -0.631 58.400 59.018 0.021 0.000 1.900 160 C CB -1.063 26.625 27.740 -0.086 0.000 3.051 160 C HN 0.717 nan 8.230 nan 0.000 0.670 161 Y N 1.242 121.428 120.300 -0.190 0.000 2.513 161 Y HA 0.717 5.266 4.550 -0.000 0.000 0.340 161 Y C -1.046 174.849 175.900 -0.008 0.000 1.055 161 Y CA -0.993 57.019 58.100 -0.147 0.000 1.020 161 Y CB 1.655 39.857 38.460 -0.430 0.000 1.301 161 Y HN 0.341 nan 8.280 nan 0.000 0.453 162 M N 4.709 123.908 119.600 -0.668 0.000 2.518 162 M HA 0.376 4.856 4.480 -0.001 0.000 0.300 162 M C -1.896 173.853 176.300 -0.919 0.000 1.175 162 M CA -0.841 54.129 55.300 -0.551 0.000 0.890 162 M CB 1.612 34.018 32.600 -0.323 0.000 1.710 162 M HN 0.936 nan 8.290 nan 0.000 0.453 163 H N 2.020 120.739 119.070 -0.585 0.000 2.502 163 H HA 0.366 4.922 4.556 -0.000 0.000 0.327 163 H C -0.344 174.846 175.328 -0.231 0.000 1.099 163 H CA 0.484 56.264 56.048 -0.446 0.000 1.323 163 H CB 0.780 30.215 29.762 -0.545 0.000 1.450 163 H HN 0.705 nan 8.280 nan 0.000 0.502 164 H N 3.614 122.194 119.070 -0.817 0.000 2.381 164 H HA 0.174 4.730 4.556 -0.001 0.000 0.252 164 H C -0.212 174.892 175.328 -0.372 0.000 0.920 164 H CA 0.604 56.439 56.048 -0.354 0.000 1.100 164 H CB 0.808 30.479 29.762 -0.151 0.000 1.435 164 H HN 0.597 nan 8.280 nan 0.000 0.454 165 M N -0.317 119.042 119.600 -0.401 0.000 2.603 165 M HA 0.374 4.854 4.480 -0.001 0.000 0.275 165 M C -1.351 174.966 176.300 0.028 0.000 1.226 165 M CA -0.759 54.460 55.300 -0.134 0.000 0.870 165 M CB 3.213 35.806 32.600 -0.011 0.000 1.716 165 M HN -0.163 nan 8.290 nan 0.000 0.482 166 E N 1.577 121.868 120.200 0.151 0.000 2.166 166 E HA 0.634 4.984 4.350 -0.001 0.000 0.275 166 E C -1.594 175.011 176.600 0.009 0.000 0.941 166 E CA -0.721 55.781 56.400 0.169 0.000 0.784 166 E CB 1.403 31.263 29.700 0.267 0.000 1.115 166 E HN 0.747 nan 8.360 nan 0.000 0.399 167 L N 5.805 126.979 121.223 -0.081 0.000 2.397 167 L HA 0.234 4.573 4.340 -0.001 0.000 0.271 167 L C -1.751 175.083 176.870 -0.061 0.000 1.148 167 L CA -1.948 52.830 54.840 -0.103 0.000 0.825 167 L CB 0.697 42.649 42.059 -0.179 0.000 1.117 167 L HN 0.536 nan 8.230 nan 0.000 0.456 168 P HA -0.042 nan 4.420 nan 0.000 0.301 168 P C 0.370 177.658 177.300 -0.020 0.000 1.560 168 P CA 0.583 63.673 63.100 -0.016 0.000 0.784 168 P CB -0.283 31.414 31.700 -0.006 0.000 1.715 169 T N -6.962 107.569 114.554 -0.039 0.000 3.130 169 T HA 0.392 4.742 4.350 -0.001 0.000 0.288 169 T C 1.278 175.944 174.700 -0.057 0.000 0.936 169 T CA 0.313 62.391 62.100 -0.036 0.000 0.897 169 T CB 0.106 68.956 68.868 -0.030 0.000 1.178 169 T HN 0.156 nan 8.240 nan 0.000 0.543 170 G N 1.510 110.257 108.800 -0.089 0.000 2.144 170 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.218 170 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.218 170 G C 0.002 174.710 174.900 -0.320 0.000 0.988 170 G CA -0.051 44.969 45.100 -0.134 0.000 0.659 170 G HN 1.460 nan 8.290 nan 0.000 0.522 171 V N -1.694 118.034 119.914 -0.309 0.000 2.713 171 V HA 0.877 4.997 4.120 -0.001 0.000 0.307 171 V C 0.186 176.050 176.094 -0.383 0.000 1.052 171 V CA -1.474 60.621 62.300 -0.341 0.000 0.967 171 V CB 1.599 33.349 31.823 -0.122 0.000 1.019 171 V HN 0.305 nan 8.190 nan 0.000 0.459 172 H N 1.962 121.132 119.070 0.167 0.000 2.492 172 H HA 0.852 5.407 4.556 -0.001 0.000 0.345 172 H C -0.143 175.318 175.328 0.221 0.000 1.136 172 H CA -0.037 56.177 56.048 0.276 0.000 1.202 172 H CB 2.101 32.158 29.762 0.492 0.000 1.524 172 H HN 1.096 nan 8.280 nan 0.000 0.506 173 A N 1.447 124.450 122.820 0.306 0.000 2.435 173 A HA 0.807 5.127 4.320 -0.001 0.000 0.304 173 A C -0.049 177.747 177.584 0.353 0.000 1.064 173 A CA -0.040 52.178 52.037 0.301 0.000 0.727 173 A CB 2.168 21.162 19.000 -0.009 0.000 1.284 173 A HN 0.870 nan 8.150 nan 0.000 0.415 174 G N -0.581 108.460 108.800 0.401 0.000 2.570 174 G HA2 0.757 4.717 3.960 -0.001 0.000 0.310 174 G HA3 0.757 4.717 3.960 -0.001 0.000 0.310 174 G C -0.531 174.110 174.900 -0.432 0.000 1.266 174 G CA 0.393 45.358 45.100 -0.225 0.000 0.825 174 G HN 1.688 nan 8.290 nan 0.000 0.483 175 T N -1.702 112.456 114.554 -0.659 0.000 2.887 175 T HA 0.644 4.993 4.350 -0.001 0.000 0.292 175 T C -0.422 174.118 174.700 -0.267 0.000 1.087 175 T CA 0.042 61.782 62.100 -0.600 0.000 1.009 175 T CB 1.991 70.310 68.868 -0.916 0.000 1.203 175 T HN 0.812 nan 8.240 nan 0.000 0.518 176 D N 0.663 120.840 120.400 -0.371 0.000 2.356 176 D HA 0.106 4.746 4.640 -0.001 0.000 0.258 176 D C 1.087 177.150 176.300 -0.395 0.000 1.279 176 D CA -0.879 52.974 54.000 -0.244 0.000 1.016 176 D CB 0.114 40.746 40.800 -0.280 0.000 1.107 176 D HN 0.300 nan 8.370 nan 0.000 0.544 177 L N -0.794 120.094 121.223 -0.557 0.000 2.591 177 L HA 0.106 4.446 4.340 -0.001 0.000 0.228 177 L C 1.492 177.902 176.870 -0.765 0.000 1.133 177 L CA 0.752 55.015 54.840 -0.961 0.000 0.880 177 L CB -1.074 39.814 42.059 -1.951 0.000 1.033 177 L HN 0.457 nan 8.230 nan 0.000 0.450 178 E N -0.144 119.809 120.200 -0.412 0.000 2.442 178 E HA 0.107 4.457 4.350 -0.001 0.000 0.195 178 E C 1.515 178.004 176.600 -0.184 0.000 1.030 178 E CA 0.666 56.944 56.400 -0.204 0.000 0.869 178 E CB 0.206 29.836 29.700 -0.117 0.000 0.857 178 E HN 0.440 nan 8.360 nan 0.000 0.505 179 G N 0.869 109.513 108.800 -0.260 0.000 2.175 179 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.244 179 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.244 179 G C -0.001 174.735 174.900 -0.273 0.000 0.982 179 G CA 0.028 44.986 45.100 -0.238 0.000 0.641 179 G HN 0.166 nan 8.290 nan 0.000 0.527 180 K N 0.311 120.546 120.400 -0.276 0.000 2.276 180 K HA 0.509 4.829 4.320 -0.001 0.000 0.285 180 K C 0.014 176.418 176.600 -0.328 0.000 1.062 180 K CA -0.711 55.440 56.287 -0.227 0.000 0.918 180 K CB 0.831 33.213 32.500 -0.197 0.000 1.055 180 K HN 0.090 nan 8.250 nan 0.000 0.477 181 F N 1.831 121.620 119.950 -0.268 0.000 2.595 181 F HA -0.048 4.479 4.527 -0.001 0.000 0.359 181 F C 0.520 176.188 175.800 -0.221 0.000 1.147 181 F CA 0.374 58.251 58.000 -0.205 0.000 1.341 181 F CB 0.294 39.237 39.000 -0.095 0.000 1.104 181 F HN 0.395 nan 8.300 nan 0.000 0.603 182 Y N 2.370 122.814 120.300 0.240 0.000 2.404 182 Y HA 0.434 4.983 4.550 -0.000 0.000 0.344 182 Y C 0.838 176.859 175.900 0.201 0.000 0.995 182 Y CA 0.548 58.785 58.100 0.228 0.000 1.201 182 Y CB 0.398 39.056 38.460 0.330 0.000 1.151 182 Y HN 0.854 nan 8.280 nan 0.000 0.517 183 G N 4.273 113.003 108.800 -0.117 0.000 2.568 183 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.222 183 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.222 183 G C -2.359 172.275 174.900 -0.443 0.000 1.321 183 G CA -0.584 44.236 45.100 -0.467 0.000 0.893 183 G HN 0.505 nan 8.290 nan 0.000 0.569 184 P HA 0.400 nan 4.420 nan 0.000 0.263 184 P C -0.146 176.771 177.300 -0.637 0.000 1.448 184 P CA -0.147 62.590 63.100 -0.605 0.000 0.983 184 P CB -0.183 31.205 31.700 -0.520 0.000 1.481 185 F N 0.945 120.740 119.950 -0.259 0.000 2.378 185 F HA 0.438 4.965 4.527 -0.001 0.000 0.325 185 F C 1.048 176.221 175.800 -1.044 0.000 1.097 185 F CA -1.251 56.445 58.000 -0.506 0.000 1.079 185 F CB 0.734 39.497 39.000 -0.395 0.000 1.240 185 F HN -0.262 nan 8.300 nan 0.000 0.519 186 V N -1.867 117.650 119.914 -0.661 0.000 2.925 186 V HA 0.476 4.595 4.120 -0.001 0.000 0.311 186 V C -1.279 174.627 176.094 -0.314 0.000 1.104 186 V CA -1.399 60.542 62.300 -0.599 0.000 0.954 186 V CB 1.723 33.422 31.823 -0.206 0.000 1.022 186 V HN 0.661 nan 8.190 nan 0.000 0.427 187 D N 2.667 123.068 120.400 0.001 0.000 2.479 187 D HA 0.351 4.991 4.640 -0.001 0.000 0.253 187 D C 0.078 176.524 176.300 0.243 0.000 1.278 187 D CA 0.536 54.686 54.000 0.250 0.000 1.145 187 D CB -0.265 40.764 40.800 0.380 0.000 1.118 187 D HN 0.803 nan 8.370 nan 0.000 0.513 188 R N 0.942 121.509 120.500 0.111 0.000 2.633 188 R HA 0.132 4.471 4.340 -0.001 0.000 0.255 188 R C -1.587 174.729 176.300 0.026 0.000 1.106 188 R CA -0.761 55.387 56.100 0.080 0.000 0.959 188 R CB 1.017 31.360 30.300 0.071 0.000 1.259 188 R HN 0.034 nan 8.270 nan 0.000 0.453 189 Q N 2.706 122.514 119.800 0.014 0.000 2.844 189 Q HA 0.249 4.589 4.340 -0.001 0.000 0.235 189 Q C -1.132 174.870 176.000 0.004 0.000 1.336 189 Q CA 0.206 56.010 55.803 0.002 0.000 1.026 189 Q CB 0.493 29.228 28.738 -0.004 0.000 1.513 189 Q HN 0.655 nan 8.270 nan 0.000 0.577 190 T N -2.159 112.399 114.554 0.007 0.000 2.742 190 T HA 0.749 5.099 4.350 -0.001 0.000 0.282 190 T C -0.182 174.526 174.700 0.012 0.000 1.025 190 T CA -0.666 61.438 62.100 0.008 0.000 1.020 190 T CB 0.861 69.733 68.868 0.007 0.000 1.317 190 T HN 0.303 nan 8.240 nan 0.000 0.538 191 A N 1.221 124.049 122.820 0.013 0.000 2.898 191 A HA 0.281 4.601 4.320 -0.001 0.000 0.288 191 A C 0.231 177.834 177.584 0.032 0.000 1.771 191 A CA 0.002 52.050 52.037 0.019 0.000 1.383 191 A CB -1.099 17.910 19.000 0.014 0.000 1.028 191 A HN 0.593 nan 8.150 nan 0.000 0.595 192 Q N 1.427 121.255 119.800 0.046 0.000 2.413 192 Q HA 0.500 4.840 4.340 -0.001 0.000 0.258 192 Q C 0.024 176.098 176.000 0.123 0.000 1.037 192 Q CA -0.368 55.493 55.803 0.097 0.000 0.764 192 Q CB 1.724 30.533 28.738 0.118 0.000 1.217 192 Q HN 0.799 nan 8.270 nan 0.000 0.490 193 A N 1.778 124.676 122.820 0.130 0.000 2.313 193 A HA 0.761 5.081 4.320 -0.001 0.000 0.261 193 A C -0.296 177.443 177.584 0.257 0.000 1.090 193 A CA -0.248 51.868 52.037 0.132 0.000 0.807 193 A CB 0.641 19.692 19.000 0.085 0.000 1.055 193 A HN 0.700 nan 8.150 nan 0.000 0.492 194 A N 0.486 123.429 122.820 0.204 0.000 2.305 194 A HA 0.645 4.965 4.320 -0.001 0.000 0.322 194 A C 0.727 178.418 177.584 0.177 0.000 1.187 194 A CA 0.018 52.223 52.037 0.280 0.000 0.825 194 A CB 0.253 19.360 19.000 0.177 0.000 1.164 194 A HN 1.757 nan 8.150 nan 0.000 0.498 195 G N 1.067 109.975 108.800 0.180 0.000 2.690 195 G HA2 0.409 4.369 3.960 -0.001 0.000 0.239 195 G HA3 0.409 4.369 3.960 -0.001 0.000 0.239 195 G C 0.557 175.510 174.900 0.089 0.000 1.233 195 G CA 0.430 45.595 45.100 0.109 0.000 0.847 195 G HN 1.289 nan 8.290 nan 0.000 0.588 196 T N -0.823 113.766 114.554 0.059 0.000 2.928 196 T HA 0.212 4.562 4.350 -0.001 0.000 0.305 196 T C -0.109 174.613 174.700 0.036 0.000 1.035 196 T CA -0.406 61.718 62.100 0.041 0.000 1.145 196 T CB 1.315 70.201 68.868 0.030 0.000 0.963 196 T HN 0.400 nan 8.240 nan 0.000 0.545 197 D N 1.946 122.358 120.400 0.021 0.000 2.255 197 D HA 0.417 5.057 4.640 -0.001 0.000 0.249 197 D C 0.300 176.587 176.300 -0.023 0.000 1.078 197 D CA -0.170 53.829 54.000 -0.001 0.000 0.896 197 D CB 1.193 41.986 40.800 -0.012 0.000 1.194 197 D HN 0.824 nan 8.370 nan 0.000 0.429 198 T N -0.532 113.995 114.554 -0.046 0.000 2.940 198 T HA 0.575 4.925 4.350 -0.001 0.000 0.288 198 T C 0.035 174.630 174.700 -0.176 0.000 1.033 198 T CA -0.882 61.172 62.100 -0.077 0.000 1.033 198 T CB 1.264 70.111 68.868 -0.036 0.000 1.079 198 T HN 0.194 nan 8.240 nan 0.000 0.496 199 T N 2.265 116.613 114.554 -0.343 0.000 2.869 199 T HA 0.354 4.704 4.350 -0.001 0.000 0.295 199 T C 0.582 175.021 174.700 -0.435 0.000 0.987 199 T CA -0.511 61.246 62.100 -0.571 0.000 1.109 199 T CB 0.011 68.064 68.868 -1.358 0.000 0.932 199 T HN 0.555 nan 8.240 nan 0.000 0.518 200 I N 3.804 124.196 120.570 -0.297 0.000 2.349 200 I HA 0.027 4.197 4.170 -0.001 0.000 0.302 200 I C 1.768 177.796 176.117 -0.148 0.000 1.180 200 I CA -0.258 60.935 61.300 -0.177 0.000 1.405 200 I CB -0.572 37.357 38.000 -0.118 0.000 1.474 200 I HN 0.728 nan 8.210 nan 0.000 0.632 201 T N 4.471 118.966 114.554 -0.097 0.000 2.597 201 T HA -0.262 4.087 4.350 -0.001 0.000 0.267 201 T C 1.895 176.609 174.700 0.022 0.000 1.053 201 T CA 1.815 63.969 62.100 0.090 0.000 1.165 201 T CB -0.181 68.826 68.868 0.232 0.000 0.863 201 T HN 0.587 nan 8.240 nan 0.000 0.427 202 L N 1.974 123.128 121.223 -0.116 0.000 2.051 202 L HA -0.203 4.136 4.340 -0.001 0.000 0.214 202 L C 1.879 178.755 176.870 0.009 0.000 1.076 202 L CA 1.919 56.698 54.840 -0.101 0.000 0.758 202 L CB -0.877 41.070 42.059 -0.187 0.000 0.890 202 L HN 0.135 nan 8.230 nan 0.000 0.433 203 N N -0.573 118.136 118.700 0.014 0.000 2.084 203 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 203 N C 1.889 177.475 175.510 0.127 0.000 1.030 203 N CA 1.740 54.835 53.050 0.074 0.000 0.849 203 N CB -0.771 37.739 38.487 0.039 0.000 1.012 203 N HN 0.298 nan 8.380 nan 0.000 0.423 204 V N 1.500 121.464 119.914 0.084 0.000 2.282 204 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 204 V C 2.308 178.508 176.094 0.177 0.000 1.057 204 V CA 1.409 63.789 62.300 0.133 0.000 1.032 204 V CB -0.698 31.219 31.823 0.155 0.000 0.645 204 V HN 0.247 nan 8.190 nan 0.000 0.447 205 L N 0.008 121.295 121.223 0.107 0.000 2.012 205 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 205 L C 2.715 179.672 176.870 0.145 0.000 1.073 205 L CA 1.767 56.640 54.840 0.055 0.000 0.748 205 L CB -0.795 41.291 42.059 0.045 0.000 0.891 205 L HN 0.359 nan 8.230 nan 0.000 0.431 206 A N -0.983 121.954 122.820 0.195 0.000 1.933 206 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 206 A C 2.018 179.721 177.584 0.198 0.000 1.175 206 A CA 1.513 53.679 52.037 0.215 0.000 0.628 206 A CB -1.042 18.035 19.000 0.128 0.000 0.814 206 A HN 0.647 nan 8.150 nan 0.000 0.444 207 W N 0.566 121.858 121.300 -0.014 0.000 2.388 207 W HA -0.068 4.592 4.660 -0.001 0.000 0.294 207 W C 1.652 178.087 176.519 -0.140 0.000 1.212 207 W CA 1.499 58.781 57.345 -0.105 0.000 1.271 207 W CB -0.187 29.234 29.460 -0.065 0.000 1.126 207 W HN 0.234 nan 8.180 nan 0.000 0.535 208 L N -0.569 120.601 121.223 -0.088 0.000 2.046 208 L HA -0.273 4.067 4.340 -0.001 0.000 0.208 208 L C 2.322 179.026 176.870 -0.276 0.000 1.077 208 L CA 1.553 56.153 54.840 -0.401 0.000 0.747 208 L CB -1.157 40.651 42.059 -0.419 0.000 0.896 208 L HN 0.027 nan 8.230 nan 0.000 0.432 209 Y N -0.248 119.976 120.300 -0.127 0.000 2.165 209 Y HA -0.293 4.257 4.550 -0.001 0.000 0.286 209 Y C 2.666 178.460 175.900 -0.176 0.000 1.155 209 Y CA 1.162 59.196 58.100 -0.110 0.000 1.164 209 Y CB -0.377 38.031 38.460 -0.085 0.000 0.978 209 Y HN 0.172 nan 8.280 nan 0.000 0.513 210 A N -0.038 122.721 122.820 -0.102 0.000 1.972 210 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 210 A C 2.370 179.732 177.584 -0.371 0.000 1.169 210 A CA 1.631 53.520 52.037 -0.247 0.000 0.635 210 A CB -1.132 17.671 19.000 -0.328 0.000 0.810 210 A HN 0.435 nan 8.150 nan 0.000 0.446 211 A N -0.545 121.982 122.820 -0.488 0.000 1.930 211 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 211 A C 2.194 179.657 177.584 -0.201 0.000 1.175 211 A CA 1.734 53.515 52.037 -0.427 0.000 0.627 211 A CB -0.768 17.911 19.000 -0.536 0.000 0.815 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 V N 0.602 120.443 119.914 -0.123 0.000 2.358 212 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 212 V C 2.401 178.422 176.094 -0.123 0.000 1.047 212 V CA 1.464 63.686 62.300 -0.131 0.000 1.035 212 V CB -0.689 31.080 31.823 -0.090 0.000 0.658 212 V HN 0.503 nan 8.190 nan 0.000 0.452 213 I N 0.890 121.394 120.570 -0.110 0.000 2.248 213 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 213 I C 1.839 177.854 176.117 -0.171 0.000 1.107 213 I CA 1.835 63.066 61.300 -0.114 0.000 1.373 213 I CB -1.075 36.859 38.000 -0.109 0.000 1.055 213 I HN 0.479 nan 8.210 nan 0.000 0.418 214 N N 0.488 119.033 118.700 -0.258 0.000 2.314 214 N HA 0.085 4.825 4.740 -0.001 0.000 0.200 214 N C 1.098 176.479 175.510 -0.215 0.000 1.135 214 N CA 0.756 53.604 53.050 -0.336 0.000 0.835 214 N CB 0.739 38.897 38.487 -0.548 0.000 0.989 214 N HN 0.510 nan 8.380 nan 0.000 0.478 215 G N 1.532 110.239 108.800 -0.155 0.000 2.132 215 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.228 215 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.228 215 G C -0.824 174.022 174.900 -0.091 0.000 1.000 215 G CA -0.335 44.699 45.100 -0.109 0.000 0.693 215 G HN 0.259 nan 8.290 nan 0.000 0.515 216 D N 0.116 120.449 120.400 -0.111 0.000 2.461 216 D HA 0.450 5.090 4.640 -0.001 0.000 0.240 216 D C 1.266 177.376 176.300 -0.316 0.000 1.094 216 D CA -0.498 53.472 54.000 -0.050 0.000 0.868 216 D CB 0.602 41.447 40.800 0.075 0.000 1.062 216 D HN 0.620 nan 8.370 nan 0.000 0.530 217 R N 1.894 122.143 120.500 -0.419 0.000 2.590 217 R HA 0.107 4.447 4.340 -0.001 0.000 0.410 217 R C 1.168 177.018 176.300 -0.749 0.000 1.010 217 R CA -0.576 55.047 56.100 -0.796 0.000 1.155 217 R CB -0.349 29.694 30.300 -0.429 0.000 1.455 217 R HN 0.364 nan 8.270 nan 0.000 0.567 218 W N 1.351 122.334 121.300 -0.529 0.000 2.402 218 W HA -0.101 4.559 4.660 -0.000 0.000 0.286 218 W C 0.628 177.007 176.519 -0.234 0.000 1.221 218 W CA 0.383 57.562 57.345 -0.277 0.000 1.257 218 W CB -0.867 28.527 29.460 -0.111 0.000 1.120 218 W HN 0.095 nan 8.180 nan 0.000 0.551 219 F N 0.650 120.045 119.950 -0.926 0.000 2.802 219 F HA 0.377 4.904 4.527 -0.000 0.000 0.300 219 F C 0.836 176.398 175.800 -0.397 0.000 1.168 219 F CA -0.581 56.908 58.000 -0.853 0.000 1.433 219 F CB -1.440 36.797 39.000 -1.271 0.000 1.115 219 F HN -0.313 nan 8.300 nan 0.000 0.582 220 L N 1.843 122.802 121.223 -0.440 0.000 2.454 220 L HA 0.367 4.707 4.340 -0.001 0.000 0.256 220 L C -0.598 176.226 176.870 -0.077 0.000 1.136 220 L CA -0.723 53.978 54.840 -0.232 0.000 0.804 220 L CB 1.109 42.976 42.059 -0.320 0.000 1.181 220 L HN 0.341 nan 8.230 nan 0.000 0.469 221 N N -1.269 117.429 118.700 -0.003 0.000 3.127 221 N HA 0.275 5.015 4.740 -0.001 0.000 0.239 221 N C -0.684 174.890 175.510 0.108 0.000 1.407 221 N CA -0.982 52.133 53.050 0.110 0.000 0.891 221 N CB 0.892 39.528 38.487 0.249 0.000 1.447 221 N HN 0.172 nan 8.380 nan 0.000 0.507 222 R N -0.665 119.895 120.500 0.099 0.000 2.319 222 R HA 0.356 4.695 4.340 -0.001 0.000 0.204 222 R C -0.558 175.727 176.300 -0.024 0.000 0.954 222 R CA 0.014 56.119 56.100 0.008 0.000 1.066 222 R CB -0.621 29.647 30.300 -0.053 0.000 0.991 222 R HN 0.435 nan 8.270 nan 0.000 0.486 223 F N -0.697 119.244 119.950 -0.015 0.000 2.471 223 F HA 0.124 4.650 4.527 -0.001 0.000 0.353 223 F C 1.283 177.077 175.800 -0.010 0.000 1.113 223 F CA 0.704 58.700 58.000 -0.006 0.000 1.262 223 F CB 0.943 39.943 39.000 -0.000 0.000 1.146 223 F HN -0.168 nan 8.300 nan 0.000 0.578 224 T N 1.199 115.849 114.554 0.161 0.000 2.888 224 T HA 0.607 4.957 4.350 -0.001 0.000 0.288 224 T C -0.938 173.836 174.700 0.123 0.000 1.063 224 T CA -0.440 61.720 62.100 0.100 0.000 1.010 224 T CB 1.779 70.670 68.868 0.039 0.000 1.214 224 T HN 0.649 nan 8.240 nan 0.000 0.533 225 T N -0.094 114.511 114.554 0.085 0.000 2.916 225 T HA 0.440 4.790 4.350 -0.001 0.000 0.305 225 T C 1.437 176.184 174.700 0.079 0.000 1.119 225 T CA 0.189 62.352 62.100 0.105 0.000 1.008 225 T CB 1.211 70.170 68.868 0.152 0.000 1.129 225 T HN 0.854 nan 8.240 nan 0.000 0.480 226 T N 2.504 117.112 114.554 0.089 0.000 2.897 226 T HA -0.082 4.268 4.350 -0.001 0.000 0.271 226 T C 1.761 176.507 174.700 0.076 0.000 1.084 226 T CA 1.622 63.766 62.100 0.073 0.000 1.123 226 T CB -0.409 68.502 68.868 0.072 0.000 0.865 226 T HN 1.131 nan 8.240 nan 0.000 0.496 227 L N 0.754 122.042 121.223 0.108 0.000 2.756 227 L HA -0.329 4.011 4.340 -0.001 0.000 0.430 227 L C 1.142 178.109 176.870 0.161 0.000 0.699 227 L CA 2.326 57.242 54.840 0.126 0.000 3.148 227 L CB -2.087 40.016 42.059 0.073 0.000 0.671 227 L HN 0.477 nan 8.230 nan 0.000 0.752 228 N N -0.001 118.768 118.700 0.117 0.000 2.270 228 N HA -0.121 4.619 4.740 -0.001 0.000 0.181 228 N C 1.367 176.939 175.510 0.104 0.000 1.016 228 N CA 1.604 54.715 53.050 0.102 0.000 0.870 228 N CB -0.327 38.202 38.487 0.071 0.000 0.979 228 N HN 0.791 nan 8.380 nan 0.000 0.431 229 D N 0.109 120.577 120.400 0.114 0.000 2.183 229 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 229 D C 1.663 178.027 176.300 0.107 0.000 0.962 229 D CA 0.121 54.178 54.000 0.096 0.000 0.849 229 D CB -0.119 40.734 40.800 0.089 0.000 0.978 229 D HN 0.126 nan 8.370 nan 0.000 0.488 230 F N 1.272 121.239 119.950 0.029 0.000 2.095 230 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 230 F C 1.834 177.651 175.800 0.027 0.000 1.104 230 F CA 1.370 59.381 58.000 0.018 0.000 1.232 230 F CB -0.346 38.664 39.000 0.017 0.000 0.987 230 F HN -0.053 nan 8.300 nan 0.000 0.475 231 N N 0.872 119.644 118.700 0.119 0.000 2.272 231 N HA -0.175 4.565 4.740 -0.001 0.000 0.185 231 N C 2.042 177.521 175.510 -0.053 0.000 1.014 231 N CA 1.378 54.449 53.050 0.034 0.000 0.870 231 N CB -0.526 38.043 38.487 0.137 0.000 0.975 231 N HN 0.395 nan 8.380 nan 0.000 0.433 232 L N 0.285 121.484 121.223 -0.040 0.000 2.046 232 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 232 L C 2.077 178.895 176.870 -0.087 0.000 1.077 232 L CA 0.821 55.636 54.840 -0.042 0.000 0.747 232 L CB -0.411 41.640 42.059 -0.014 0.000 0.896 232 L HN -0.018 nan 8.230 nan 0.000 0.432 233 V N -0.081 119.736 119.914 -0.160 0.000 2.490 233 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 233 V C 2.689 178.670 176.094 -0.187 0.000 1.061 233 V CA 1.671 63.868 62.300 -0.171 0.000 1.064 233 V CB -1.028 30.629 31.823 -0.276 0.000 0.670 233 V HN 0.468 nan 8.190 nan 0.000 0.461 234 A N -0.422 122.184 122.820 -0.356 0.000 1.897 234 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 234 A C 2.280 179.866 177.584 0.004 0.000 1.181 234 A CA 1.953 53.861 52.037 -0.214 0.000 0.620 234 A CB -0.493 18.385 19.000 -0.204 0.000 0.821 234 A HN 0.469 nan 8.150 nan 0.000 0.443 235 M N -0.731 118.859 119.600 -0.017 0.000 2.202 235 M HA -0.182 4.298 4.480 -0.001 0.000 0.262 235 M C 2.060 178.352 176.300 -0.014 0.000 1.063 235 M CA 2.036 57.340 55.300 0.007 0.000 1.097 235 M CB -0.173 32.425 32.600 -0.003 0.000 1.382 235 M HN 0.449 nan 8.290 nan 0.000 0.413 236 K N -0.716 119.655 120.400 -0.047 0.000 2.155 236 K HA -0.142 4.178 4.320 -0.001 0.000 0.203 236 K C 0.235 176.684 176.600 -0.252 0.000 1.052 236 K CA 1.200 57.389 56.287 -0.163 0.000 0.948 236 K CB 0.134 32.511 32.500 -0.206 0.000 0.728 236 K HN 0.388 nan 8.250 nan 0.000 0.448 237 Y N 0.695 120.969 120.300 -0.043 0.000 2.751 237 Y HA 0.230 4.780 4.550 -0.001 0.000 0.289 237 Y C -0.081 175.924 175.900 0.175 0.000 1.110 237 Y CA -0.626 57.484 58.100 0.016 0.000 1.251 237 Y CB 0.394 38.791 38.460 -0.106 0.000 1.178 237 Y HN 0.074 nan 8.280 nan 0.000 0.540 238 N N 0.227 119.049 118.700 0.203 0.000 2.708 238 N HA -0.281 4.459 4.740 -0.001 0.000 0.249 238 N C -1.151 174.479 175.510 0.200 0.000 1.097 238 N CA 0.842 53.988 53.050 0.160 0.000 0.710 238 N CB -1.267 37.279 38.487 0.098 0.000 1.032 238 N HN 0.360 nan 8.380 nan 0.000 0.551 239 Y N 0.698 121.016 120.300 0.029 0.000 2.335 239 Y HA 0.288 4.837 4.550 -0.001 0.000 0.323 239 Y C 1.253 177.164 175.900 0.019 0.000 1.224 239 Y CA -0.523 57.586 58.100 0.016 0.000 1.241 239 Y CB 0.721 39.181 38.460 0.000 0.000 1.235 239 Y HN -0.072 nan 8.280 nan 0.000 0.492 240 E N 3.879 124.135 120.200 0.093 0.000 2.392 240 E HA 0.115 4.465 4.350 -0.001 0.000 0.264 240 E C -2.279 174.418 176.600 0.162 0.000 1.024 240 E CA -1.418 55.036 56.400 0.090 0.000 0.903 240 E CB 0.494 30.209 29.700 0.024 0.000 0.963 240 E HN 0.351 nan 8.360 nan 0.000 0.432 241 P HA 0.144 nan 4.420 nan 0.000 0.274 241 P C -0.427 177.033 177.300 0.266 0.000 1.256 241 P CA -0.255 62.967 63.100 0.203 0.000 0.795 241 P CB 0.635 32.432 31.700 0.161 0.000 1.038 242 L N 1.230 122.643 121.223 0.317 0.000 2.280 242 L HA 0.312 4.652 4.340 -0.001 0.000 0.287 242 L C 0.894 177.954 176.870 0.318 0.000 1.023 242 L CA -0.371 54.691 54.840 0.371 0.000 0.819 242 L CB 1.270 43.482 42.059 0.255 0.000 1.212 242 L HN 0.506 nan 8.230 nan 0.000 0.420 243 T N -0.381 114.393 114.554 0.367 0.000 2.847 243 T HA 0.100 4.449 4.350 -0.001 0.000 0.279 243 T C 0.681 175.395 174.700 0.023 0.000 0.984 243 T CA -0.476 61.653 62.100 0.048 0.000 0.988 243 T CB 1.730 70.482 68.868 -0.192 0.000 1.040 243 T HN 0.495 nan 8.240 nan 0.000 0.528 244 Q N 0.065 119.861 119.800 -0.006 0.000 2.224 244 Q HA -0.063 4.277 4.340 -0.001 0.000 0.203 244 Q C 1.451 177.439 176.000 -0.020 0.000 0.970 244 Q CA 1.739 57.544 55.803 0.003 0.000 0.865 244 Q CB -0.702 28.038 28.738 0.004 0.000 0.922 244 Q HN 0.795 nan 8.270 nan 0.000 0.445 245 D N -1.096 119.250 120.400 -0.090 0.000 2.219 245 D HA -0.135 4.504 4.640 -0.001 0.000 0.205 245 D C 1.412 177.671 176.300 -0.069 0.000 0.970 245 D CA 0.939 54.879 54.000 -0.100 0.000 0.851 245 D CB -0.060 40.651 40.800 -0.148 0.000 0.943 245 D HN 0.425 nan 8.370 nan 0.000 0.488 246 H N -0.286 118.812 119.070 0.047 0.000 2.363 246 H HA 0.023 4.579 4.556 -0.001 0.000 0.301 246 H C 2.299 177.636 175.328 0.016 0.000 1.074 246 H CA 0.599 56.671 56.048 0.040 0.000 1.354 246 H CB -0.480 29.312 29.762 0.050 0.000 1.397 246 H HN 0.049 nan 8.280 nan 0.000 0.516 247 V N 1.528 121.518 119.914 0.126 0.000 2.407 247 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 247 V C 1.964 178.076 176.094 0.030 0.000 1.055 247 V CA 1.799 64.135 62.300 0.061 0.000 1.049 247 V CB -0.326 31.521 31.823 0.040 0.000 0.662 247 V HN 0.300 nan 8.190 nan 0.000 0.455 248 D N 0.603 121.019 120.400 0.026 0.000 2.084 248 D HA -0.076 4.564 4.640 -0.001 0.000 0.194 248 D C 1.663 177.961 176.300 -0.004 0.000 0.990 248 D CA 1.526 55.533 54.000 0.011 0.000 0.826 248 D CB -0.158 40.651 40.800 0.015 0.000 0.971 248 D HN 0.426 nan 8.370 nan 0.000 0.453 249 I N 0.582 121.151 120.570 -0.001 0.000 3.855 249 I HA 0.077 4.246 4.170 -0.001 0.000 0.327 249 I C 1.383 177.422 176.117 -0.129 0.000 1.359 249 I CA 0.037 61.306 61.300 -0.051 0.000 1.142 249 I CB 0.068 38.057 38.000 -0.019 0.000 1.041 249 I HN -0.099 nan 8.210 nan 0.000 0.403 250 L N 0.743 121.914 121.223 -0.087 0.000 2.509 250 L HA 0.144 4.484 4.340 -0.001 0.000 0.222 250 L C 2.521 179.272 176.870 -0.198 0.000 1.123 250 L CA 0.385 55.144 54.840 -0.134 0.000 0.856 250 L CB -0.253 41.799 42.059 -0.012 0.000 0.985 250 L HN 0.355 nan 8.230 nan 0.000 0.456 251 G N 1.417 110.144 108.800 -0.121 0.000 2.514 251 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 251 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 251 G C -0.679 174.131 174.900 -0.150 0.000 1.198 251 G CA 0.765 45.800 45.100 -0.108 0.000 0.780 251 G HN 0.274 nan 8.290 nan 0.000 0.565 252 P HA -0.098 nan 4.420 nan 0.000 0.216 252 P C 2.006 179.181 177.300 -0.209 0.000 1.154 252 P CA 0.717 63.736 63.100 -0.135 0.000 0.865 252 P CB -0.049 31.587 31.700 -0.107 0.000 0.789 253 L N -0.894 120.129 121.223 -0.333 0.000 2.093 253 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 253 L C 2.492 178.926 176.870 -0.726 0.000 1.085 253 L CA 1.901 56.420 54.840 -0.534 0.000 0.755 253 L CB -2.060 39.564 42.059 -0.725 0.000 0.904 253 L HN 0.063 nan 8.230 nan 0.000 0.435 254 S N -0.334 114.979 115.700 -0.645 0.000 2.368 254 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 254 S C 2.153 176.672 174.600 -0.136 0.000 1.029 254 S CA 1.235 59.231 58.200 -0.340 0.000 0.988 254 S CB -0.001 63.126 63.200 -0.123 0.000 0.838 254 S HN 0.421 nan 8.310 nan 0.000 0.462 255 A N 0.681 123.421 122.820 -0.132 0.000 1.972 255 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 255 A C 2.191 179.738 177.584 -0.062 0.000 1.169 255 A CA 1.484 53.476 52.037 -0.074 0.000 0.635 255 A CB -0.672 18.288 19.000 -0.066 0.000 0.810 255 A HN 0.705 nan 8.150 nan 0.000 0.446 256 Q N -0.906 118.841 119.800 -0.089 0.000 2.046 256 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 256 Q C 2.161 178.141 176.000 -0.033 0.000 0.975 256 Q CA 1.959 57.725 55.803 -0.061 0.000 0.836 256 Q CB -0.232 28.460 28.738 -0.076 0.000 0.896 256 Q HN 0.846 nan 8.270 nan 0.000 0.428 257 T N -3.845 110.698 114.554 -0.018 0.000 3.129 257 T HA 0.215 4.565 4.350 -0.001 0.000 0.251 257 T C 1.313 176.034 174.700 0.035 0.000 1.117 257 T CA 0.509 62.629 62.100 0.033 0.000 1.034 257 T CB 0.406 69.353 68.868 0.133 0.000 0.968 257 T HN 0.454 nan 8.240 nan 0.000 0.526 258 G N 1.684 110.496 108.800 0.020 0.000 2.180 258 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.263 258 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.263 258 G C 0.027 174.951 174.900 0.040 0.000 0.989 258 G CA 0.227 45.337 45.100 0.016 0.000 0.692 258 G HN 0.584 nan 8.290 nan 0.000 0.526 259 I N 1.402 122.033 120.570 0.102 0.000 2.312 259 I HA 0.582 4.752 4.170 -0.001 0.000 0.290 259 I C 1.100 177.319 176.117 0.170 0.000 1.008 259 I CA -0.975 60.397 61.300 0.119 0.000 1.226 259 I CB 0.477 38.542 38.000 0.109 0.000 1.371 259 I HN 0.319 nan 8.210 nan 0.000 0.468 260 A N 6.087 128.958 122.820 0.085 0.000 2.520 260 A HA 0.248 4.568 4.320 -0.001 0.000 0.235 260 A C 1.414 179.063 177.584 0.108 0.000 1.065 260 A CA -0.207 51.876 52.037 0.077 0.000 0.764 260 A CB 0.433 19.452 19.000 0.032 0.000 1.002 260 A HN 0.608 nan 8.150 nan 0.000 0.502 261 V N 2.599 122.578 119.914 0.109 0.000 2.295 261 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 261 V C 2.382 178.467 176.094 -0.014 0.000 1.049 261 V CA 2.255 64.617 62.300 0.102 0.000 1.024 261 V CB -1.060 30.803 31.823 0.068 0.000 0.648 261 V HN 0.808 nan 8.190 nan 0.000 0.447 262 L N -0.068 121.141 121.223 -0.023 0.000 2.191 262 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 262 L C 2.297 179.140 176.870 -0.045 0.000 1.103 262 L CA 1.305 56.113 54.840 -0.053 0.000 0.769 262 L CB -0.800 41.249 42.059 -0.017 0.000 0.908 262 L HN 0.357 nan 8.230 nan 0.000 0.438 263 D N -0.251 120.136 120.400 -0.020 0.000 2.144 263 D HA -0.195 4.445 4.640 -0.001 0.000 0.200 263 D C 2.081 178.347 176.300 -0.055 0.000 0.978 263 D CA 1.172 55.164 54.000 -0.012 0.000 0.833 263 D CB -0.022 40.775 40.800 -0.004 0.000 0.961 263 D HN 0.178 nan 8.370 nan 0.000 0.470 264 M N 0.171 119.705 119.600 -0.109 0.000 2.254 264 M HA -0.063 4.417 4.480 -0.001 0.000 0.265 264 M C 1.860 178.043 176.300 -0.195 0.000 1.066 264 M CA 1.045 56.226 55.300 -0.197 0.000 1.123 264 M CB -0.269 32.116 32.600 -0.358 0.000 1.388 264 M HN 0.019 nan 8.290 nan 0.000 0.425 265 C N -0.293 118.856 119.300 -0.251 0.000 2.446 265 C HA 0.024 4.484 4.460 -0.001 0.000 0.277 265 C C 2.843 177.759 174.990 -0.123 0.000 1.275 265 C CA 0.762 59.508 59.018 -0.454 0.000 1.727 265 C CB -1.852 25.398 27.740 -0.817 0.000 2.010 265 C HN 0.677 nan 8.230 nan 0.000 0.486 266 A N 0.844 123.640 122.820 -0.040 0.000 1.933 266 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 266 A C 2.367 179.956 177.584 0.009 0.000 1.175 266 A CA 2.101 54.169 52.037 0.052 0.000 0.628 266 A CB -0.829 18.231 19.000 0.100 0.000 0.814 266 A HN 0.582 nan 8.150 nan 0.000 0.444 267 A N -0.551 122.256 122.820 -0.022 0.000 1.898 267 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 267 A C 2.218 179.760 177.584 -0.071 0.000 1.181 267 A CA 1.427 53.443 52.037 -0.035 0.000 0.620 267 A CB -0.532 18.472 19.000 0.006 0.000 0.819 267 A HN 0.504 nan 8.150 nan 0.000 0.442 268 L N -0.627 120.560 121.223 -0.060 0.000 2.005 268 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 268 L C 2.629 179.482 176.870 -0.029 0.000 1.072 268 L CA 2.108 56.923 54.840 -0.041 0.000 0.744 268 L CB -0.364 41.733 42.059 0.064 0.000 0.895 268 L HN 0.521 nan 8.230 nan 0.000 0.433 269 K N 0.023 120.498 120.400 0.126 0.000 2.077 269 K HA -0.336 3.983 4.320 -0.001 0.000 0.213 269 K C 1.959 178.488 176.600 -0.117 0.000 1.051 269 K CA 2.440 58.736 56.287 0.015 0.000 0.929 269 K CB -0.167 32.427 32.500 0.158 0.000 0.715 269 K HN 0.351 nan 8.250 nan 0.000 0.451 270 E N 0.253 120.388 120.200 -0.107 0.000 2.047 270 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 270 E C 2.161 178.684 176.600 -0.128 0.000 0.987 270 E CA 1.033 57.348 56.400 -0.141 0.000 0.799 270 E CB -0.045 29.553 29.700 -0.170 0.000 0.752 270 E HN 0.326 nan 8.360 nan 0.000 0.449 271 L N 0.470 121.616 121.223 -0.128 0.000 2.079 271 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 271 L C 2.393 179.149 176.870 -0.191 0.000 1.081 271 L CA 0.991 55.763 54.840 -0.114 0.000 0.752 271 L CB -0.230 41.745 42.059 -0.140 0.000 0.896 271 L HN 0.262 nan 8.230 nan 0.000 0.433 272 L N -1.488 119.523 121.223 -0.352 0.000 2.095 272 L HA -0.174 4.166 4.340 -0.001 0.000 0.204 272 L C 2.607 179.127 176.870 -0.584 0.000 1.080 272 L CA 1.088 55.521 54.840 -0.679 0.000 0.759 272 L CB -0.396 40.993 42.059 -1.117 0.000 0.914 272 L HN 0.278 nan 8.230 nan 0.000 0.439 273 Q N -0.237 119.374 119.800 -0.316 0.000 2.020 273 Q HA -0.115 4.225 4.340 -0.001 0.000 0.198 273 Q C 1.996 177.981 176.000 -0.026 0.000 0.974 273 Q CA 1.367 57.127 55.803 -0.072 0.000 0.829 273 Q CB -0.033 28.676 28.738 -0.047 0.000 0.894 273 Q HN 0.546 nan 8.270 nan 0.000 0.433 274 N N -1.204 117.464 118.700 -0.053 0.000 2.207 274 N HA -0.066 4.673 4.740 -0.001 0.000 0.182 274 N C 1.319 176.831 175.510 0.004 0.000 1.020 274 N CA 1.183 54.222 53.050 -0.018 0.000 0.858 274 N CB 0.442 38.916 38.487 -0.022 0.000 0.991 274 N HN 0.398 nan 8.380 nan 0.000 0.427 275 G N 1.121 109.918 108.800 -0.005 0.000 2.420 275 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.221 275 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.221 275 G C 0.235 175.186 174.900 0.085 0.000 1.117 275 G CA 0.250 45.363 45.100 0.022 0.000 0.657 275 G HN 0.247 nan 8.290 nan 0.000 0.512 276 M N 1.512 121.172 119.600 0.099 0.000 3.574 276 M HA -0.125 4.354 4.480 -0.001 0.000 0.163 276 M C 0.189 176.528 176.300 0.064 0.000 1.436 276 M CA 0.586 55.968 55.300 0.137 0.000 0.948 276 M CB -1.244 31.581 32.600 0.375 0.000 1.302 276 M HN 0.553 nan 8.290 nan 0.000 0.523 277 N N 1.162 119.871 118.700 0.015 0.000 2.415 277 N HA 0.508 5.248 4.740 -0.001 0.000 0.248 277 N C 1.413 176.888 175.510 -0.059 0.000 1.271 277 N CA 1.103 54.148 53.050 -0.008 0.000 0.913 277 N CB 0.785 39.269 38.487 -0.005 0.000 1.129 277 N HN 0.803 nan 8.380 nan 0.000 0.444 278 G N 0.203 108.972 108.800 -0.052 0.000 2.458 278 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.237 278 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.237 278 G C 0.452 175.276 174.900 -0.126 0.000 1.113 278 G CA 0.063 45.116 45.100 -0.078 0.000 0.655 278 G HN 0.518 nan 8.290 nan 0.000 0.513 279 R N 1.893 122.258 120.500 -0.223 0.000 2.738 279 R HA 0.475 4.815 4.340 -0.001 0.000 0.268 279 R C 0.570 176.786 176.300 -0.139 0.000 1.062 279 R CA 1.027 56.890 56.100 -0.395 0.000 1.158 279 R CB 0.218 29.895 30.300 -1.038 0.000 1.046 279 R HN 0.694 nan 8.270 nan 0.000 0.493 280 T N -0.779 113.727 114.554 -0.080 0.000 2.841 280 T HA 0.622 4.972 4.350 -0.001 0.000 0.283 280 T C 0.333 175.252 174.700 0.364 0.000 1.000 280 T CA -0.840 61.347 62.100 0.145 0.000 0.977 280 T CB 1.066 69.989 68.868 0.092 0.000 0.979 280 T HN 0.391 nan 8.240 nan 0.000 0.446 281 I N 3.190 124.036 120.570 0.460 0.000 2.321 281 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 281 I C 0.410 176.681 176.117 0.256 0.000 0.998 281 I CA -1.128 60.406 61.300 0.390 0.000 1.227 281 I CB 1.028 39.175 38.000 0.244 0.000 1.368 281 I HN 0.732 nan 8.210 nan 0.000 0.466 282 L N 6.686 127.948 121.223 0.065 0.000 3.854 282 L HA -0.269 4.071 4.340 -0.001 0.000 0.460 282 L C 1.189 178.161 176.870 0.170 0.000 1.228 282 L CA 0.813 55.681 54.840 0.047 0.000 0.760 282 L CB -1.575 40.445 42.059 -0.066 0.000 1.597 282 L HN 1.199 nan 8.230 nan 0.000 0.852 283 G N -0.113 108.775 108.800 0.146 0.000 2.305 283 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.287 283 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.287 283 G C 0.115 175.105 174.900 0.149 0.000 1.036 283 G CA 0.743 45.918 45.100 0.126 0.000 0.887 283 G HN 0.948 nan 8.290 nan 0.000 0.505 284 S N -1.743 114.078 115.700 0.202 0.000 2.543 284 S HA 0.677 5.147 4.470 -0.001 0.000 0.271 284 S C 1.150 175.866 174.600 0.193 0.000 1.148 284 S CA 0.888 59.197 58.200 0.182 0.000 0.914 284 S CB 1.260 64.584 63.200 0.206 0.000 1.096 284 S HN 1.193 nan 8.310 nan 0.000 0.471 285 T N 2.551 117.177 114.554 0.120 0.000 3.009 285 T HA 0.230 4.580 4.350 -0.001 0.000 0.258 285 T C 1.078 175.834 174.700 0.093 0.000 1.063 285 T CA 0.348 62.517 62.100 0.114 0.000 1.139 285 T CB -0.380 68.528 68.868 0.066 0.000 0.890 285 T HN 0.497 nan 8.240 nan 0.000 0.471 286 I N 1.269 121.863 120.570 0.040 0.000 2.938 286 I HA 0.286 4.456 4.170 -0.001 0.000 0.285 286 I C -0.265 175.798 176.117 -0.091 0.000 1.182 286 I CA -0.705 60.583 61.300 -0.020 0.000 1.388 286 I CB 0.576 38.546 38.000 -0.050 0.000 1.390 286 I HN 0.221 nan 8.210 nan 0.000 0.600 287 L N 5.098 126.245 121.223 -0.126 0.000 2.275 287 L HA 0.323 4.662 4.340 -0.001 0.000 0.288 287 L C -0.369 176.246 176.870 -0.425 0.000 1.046 287 L CA -0.439 54.255 54.840 -0.243 0.000 0.805 287 L CB 0.991 43.027 42.059 -0.039 0.000 1.193 287 L HN 0.482 nan 8.230 nan 0.000 0.426 288 E N 2.380 122.041 120.200 -0.898 0.000 2.130 288 E HA 0.099 4.449 4.350 -0.001 0.000 0.284 288 E C -0.304 175.992 176.600 -0.507 0.000 1.018 288 E CA -0.304 55.585 56.400 -0.852 0.000 0.817 288 E CB 0.719 29.526 29.700 -1.488 0.000 1.078 288 E HN 0.489 nan 8.360 nan 0.000 0.396 289 D N 2.772 122.994 120.400 -0.296 0.000 2.440 289 D HA 0.011 4.651 4.640 -0.001 0.000 0.216 289 D C -0.103 176.110 176.300 -0.144 0.000 1.150 289 D CA -0.021 53.870 54.000 -0.181 0.000 0.832 289 D CB 0.199 40.871 40.800 -0.214 0.000 0.992 289 D HN 0.438 nan 8.370 nan 0.000 0.502 290 E N 0.031 120.120 120.200 -0.186 0.000 2.499 290 E HA 0.196 4.546 4.350 -0.001 0.000 0.207 290 E C -0.847 175.512 176.600 -0.401 0.000 1.034 290 E CA -0.308 55.931 56.400 -0.269 0.000 1.098 290 E CB 0.209 29.711 29.700 -0.330 0.000 1.148 290 E HN 0.178 nan 8.360 nan 0.000 0.447 291 F N 1.119 121.040 119.950 -0.048 0.000 2.577 291 F HA 0.115 4.642 4.527 -0.000 0.000 0.344 291 F C 0.770 176.601 175.800 0.051 0.000 1.145 291 F CA -0.963 57.055 58.000 0.030 0.000 0.996 291 F CB 1.509 40.581 39.000 0.121 0.000 1.248 291 F HN -0.159 nan 8.300 nan 0.000 0.447 292 T N 0.832 115.511 114.554 0.209 0.000 2.860 292 T HA 0.199 4.548 4.350 -0.001 0.000 0.299 292 T C -1.870 172.917 174.700 0.145 0.000 1.045 292 T CA -1.567 60.644 62.100 0.186 0.000 1.071 292 T CB 1.377 70.401 68.868 0.260 0.000 0.985 292 T HN 0.222 nan 8.240 nan 0.000 0.537 293 P HA -0.080 nan 4.420 nan 0.000 0.217 293 P C 1.108 178.287 177.300 -0.202 0.000 1.151 293 P CA 1.329 64.308 63.100 -0.203 0.000 0.849 293 P CB -0.182 31.223 31.700 -0.493 0.000 0.787 294 F N 0.657 120.664 119.950 0.094 0.000 2.113 294 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 294 F C 1.523 177.381 175.800 0.097 0.000 1.103 294 F CA 1.041 59.094 58.000 0.089 0.000 1.248 294 F CB -1.176 37.881 39.000 0.094 0.000 0.999 294 F HN 0.003 nan 8.300 nan 0.000 0.475 295 D N 0.237 120.810 120.400 0.288 0.000 3.032 295 D HA 0.085 4.724 4.640 -0.001 0.000 0.241 295 D C 0.827 177.268 176.300 0.235 0.000 1.196 295 D CA 0.392 54.518 54.000 0.209 0.000 0.927 295 D CB 0.431 41.320 40.800 0.148 0.000 1.129 295 D HN 0.211 nan 8.370 nan 0.000 0.458 296 V N -0.627 119.375 119.914 0.147 0.000 3.177 296 V HA -0.119 4.000 4.120 -0.001 0.000 0.220 296 V C 2.254 178.375 176.094 0.044 0.000 1.395 296 V CA -0.006 62.340 62.300 0.077 0.000 1.317 296 V CB 0.589 32.438 31.823 0.043 0.000 1.148 296 V HN 0.142 nan 8.190 nan 0.000 0.499 297 V N 1.160 121.094 119.914 0.034 0.000 2.332 297 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 297 V C 2.457 178.592 176.094 0.068 0.000 1.055 297 V CA 2.794 65.113 62.300 0.033 0.000 1.038 297 V CB -0.837 31.002 31.823 0.027 0.000 0.651 297 V HN 0.494 nan 8.190 nan 0.000 0.450 298 R N -0.172 120.388 120.500 0.100 0.000 2.096 298 R HA -0.234 4.106 4.340 -0.001 0.000 0.235 298 R C 2.434 178.779 176.300 0.076 0.000 1.127 298 R CA 2.010 58.171 56.100 0.101 0.000 0.968 298 R CB -0.212 30.160 30.300 0.120 0.000 0.861 298 R HN 0.626 nan 8.270 nan 0.000 0.440 299 Q N -0.101 119.745 119.800 0.077 0.000 2.119 299 Q HA -0.120 4.220 4.340 -0.001 0.000 0.201 299 Q C 0.029 176.081 176.000 0.087 0.000 0.972 299 Q CA 1.452 57.302 55.803 0.080 0.000 0.847 299 Q CB 0.235 29.036 28.738 0.105 0.000 0.903 299 Q HN 0.571 nan 8.270 nan 0.000 0.433 300 C N 0.421 119.771 119.300 0.082 0.000 3.164 300 C HA 0.807 5.267 4.460 -0.001 0.000 0.250 300 C C -0.168 174.855 174.990 0.054 0.000 1.151 300 C CA -0.786 58.282 59.018 0.085 0.000 1.449 300 C CB -0.428 27.383 27.740 0.119 0.000 1.825 300 C HN 0.318 nan 8.230 nan 0.000 0.478 301 S N 0.000 115.730 115.700 0.049 0.000 2.498 301 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 301 S CA 0.000 58.231 58.200 0.053 0.000 1.107 301 S CB 0.000 63.226 63.200 0.043 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517