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 1xat_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYFESPFRGK LLSEQVSNPN IRVGRYSYYS GYYHGHSFDD CARYLMPDRD DATA SEQUENCE DVDKLVIGSF CSIGSGAAFI MAGNQGHRAE WASTFPFHFM HEEPAFAGAV DATA SEQUENCE NGYQPAGDTL IGHEVWIGTE AMFMPGVRVG HGAIIGSRAL VTGDVEPYAI DATA SEQUENCE VGGNPARTIR KRFSDGDIQN LLEMAWWDWP LADIEAAMPL LCTGDIPALY DATA SEQUENCE QHWKQRQA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.548 175.510 0.064 0.000 1.280 3 N CA 0.000 53.063 53.050 0.022 0.000 0.885 3 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 4 Y N 2.971 123.218 120.300 -0.089 0.000 2.483 4 Y HA 0.271 4.821 4.550 0.001 0.000 0.291 4 Y C -0.550 175.072 175.900 -0.464 0.000 1.143 4 Y CA 1.110 59.035 58.100 -0.291 0.000 1.289 4 Y CB 0.041 38.245 38.460 -0.427 0.000 0.983 4 Y HN 0.430 nan 8.280 nan 0.000 0.556 5 F N 0.504 120.466 119.950 0.020 0.000 2.480 5 F HA 0.277 4.804 4.527 0.001 0.000 0.329 5 F C 1.271 177.123 175.800 0.087 0.000 1.091 5 F CA -0.997 56.999 58.000 -0.006 0.000 0.972 5 F CB 1.319 40.366 39.000 0.078 0.000 1.150 5 F HN -0.073 nan 8.300 nan 0.000 0.467 6 E N 0.198 120.533 120.200 0.225 0.000 2.170 6 E HA 0.037 4.388 4.350 0.001 0.000 0.191 6 E C 0.329 177.019 176.600 0.150 0.000 0.981 6 E CA 0.588 57.086 56.400 0.163 0.000 0.830 6 E CB 0.357 30.096 29.700 0.065 0.000 0.775 6 E HN 0.363 nan 8.360 nan 0.000 0.470 7 S N 0.699 116.436 115.700 0.061 0.000 2.541 7 S HA 0.267 4.738 4.470 0.001 0.000 0.271 7 S C -2.399 171.896 174.600 -0.507 0.000 1.133 7 S CA -1.414 56.636 58.200 -0.250 0.000 0.876 7 S CB 2.425 65.612 63.200 -0.021 0.000 1.105 7 S HN -0.263 nan 8.310 nan 0.000 0.470 8 P HA 0.027 nan 4.420 nan 0.000 0.225 8 P C 0.451 177.292 177.300 -0.765 0.000 1.148 8 P CA 1.016 63.461 63.100 -1.091 0.000 0.779 8 P CB -0.274 30.639 31.700 -1.313 0.000 0.780 9 F N -0.284 119.546 119.950 -0.201 0.000 2.668 9 F HA 0.396 4.924 4.527 0.001 0.000 0.297 9 F C 1.516 177.262 175.800 -0.090 0.000 1.124 9 F CA -0.326 57.611 58.000 -0.106 0.000 1.353 9 F CB -0.246 38.702 39.000 -0.087 0.000 0.992 9 F HN -0.225 nan 8.300 nan 0.000 0.524 10 R N 0.794 121.304 120.500 0.017 0.000 2.539 10 R HA 0.693 5.033 4.340 0.001 0.000 0.295 10 R C -0.167 176.162 176.300 0.049 0.000 1.138 10 R CA -0.278 55.842 56.100 0.034 0.000 0.936 10 R CB -0.014 30.322 30.300 0.059 0.000 1.182 10 R HN 0.250 nan 8.270 nan 0.000 0.459 11 G N 0.836 109.655 108.800 0.031 0.000 2.511 11 G HA2 0.648 4.608 3.960 0.001 0.000 0.316 11 G HA3 0.648 4.608 3.960 0.001 0.000 0.316 11 G C -0.580 174.482 174.900 0.271 0.000 1.210 11 G CA -0.566 44.608 45.100 0.125 0.000 0.969 11 G HN 0.572 nan 8.290 nan 0.000 0.492 12 K N -0.710 119.978 120.400 0.480 0.000 2.340 12 K HA 0.477 4.797 4.320 0.001 0.000 0.244 12 K C -0.179 176.627 176.600 0.343 0.000 0.973 12 K CA -0.666 55.833 56.287 0.352 0.000 0.828 12 K CB 2.431 35.120 32.500 0.316 0.000 1.226 12 K HN 0.278 nan 8.250 nan 0.000 0.437 13 L N 3.241 124.592 121.223 0.212 0.000 2.483 13 L HA -0.006 4.334 4.340 0.001 0.000 0.276 13 L C 1.398 178.343 176.870 0.126 0.000 1.213 13 L CA 0.063 54.993 54.840 0.152 0.000 0.843 13 L CB 0.160 42.249 42.059 0.050 0.000 1.107 13 L HN 0.599 nan 8.230 nan 0.000 0.487 14 L N 1.168 122.406 121.223 0.024 0.000 2.056 14 L HA -0.177 4.163 4.340 0.001 0.000 0.207 14 L C 2.519 179.378 176.870 -0.017 0.000 1.078 14 L CA 1.308 56.102 54.840 -0.077 0.000 0.749 14 L CB -0.277 41.625 42.059 -0.261 0.000 0.901 14 L HN 0.811 nan 8.230 nan 0.000 0.433 15 S N -0.083 115.596 115.700 -0.035 0.000 2.419 15 S HA -0.191 4.279 4.470 0.001 0.000 0.235 15 S C 1.805 176.410 174.600 0.008 0.000 1.019 15 S CA 1.495 59.676 58.200 -0.030 0.000 0.982 15 S CB -0.592 62.568 63.200 -0.067 0.000 0.789 15 S HN 0.639 nan 8.310 nan 0.000 0.490 16 E N 1.060 121.284 120.200 0.041 0.000 2.444 16 E HA 0.142 4.492 4.350 0.001 0.000 0.191 16 E C 1.317 177.994 176.600 0.128 0.000 1.041 16 E CA 0.302 56.745 56.400 0.070 0.000 0.883 16 E CB -0.726 29.015 29.700 0.069 0.000 1.024 16 E HN 0.900 nan 8.360 nan 0.000 0.470 17 Q N -2.317 117.558 119.800 0.125 0.000 1.891 17 Q HA 0.227 4.568 4.340 0.001 0.000 0.206 17 Q C 0.367 176.413 176.000 0.076 0.000 0.710 17 Q CA -0.016 55.864 55.803 0.130 0.000 0.840 17 Q CB -0.192 28.694 28.738 0.247 0.000 1.211 17 Q HN 0.165 nan 8.270 nan 0.000 0.424 18 V N 2.086 122.055 119.914 0.093 0.000 2.999 18 V HA 0.099 4.219 4.120 0.001 0.000 0.307 18 V C 0.927 177.039 176.094 0.030 0.000 1.084 18 V CA 1.245 63.601 62.300 0.094 0.000 1.155 18 V CB 1.495 33.367 31.823 0.082 0.000 0.975 18 V HN 0.545 nan 8.190 nan 0.000 0.490 19 S N 1.882 117.587 115.700 0.008 0.000 2.590 19 S HA 0.052 4.522 4.470 0.001 0.000 0.281 19 S C 0.587 175.173 174.600 -0.024 0.000 1.068 19 S CA -0.176 58.015 58.200 -0.014 0.000 1.193 19 S CB -0.111 63.071 63.200 -0.030 0.000 1.040 19 S HN 0.779 nan 8.310 nan 0.000 0.544 20 N N 2.948 121.629 118.700 -0.032 0.000 2.497 20 N HA 0.237 4.978 4.740 0.001 0.000 0.268 20 N C -2.056 173.435 175.510 -0.031 0.000 1.171 20 N CA -1.225 51.801 53.050 -0.040 0.000 0.948 20 N CB 1.541 39.993 38.487 -0.058 0.000 1.069 20 N HN 0.136 nan 8.380 nan 0.000 0.460 21 P HA -0.017 nan 4.420 nan 0.000 0.225 21 P C 0.141 177.424 177.300 -0.030 0.000 1.148 21 P CA 0.959 64.044 63.100 -0.025 0.000 0.779 21 P CB 0.266 31.953 31.700 -0.021 0.000 0.780 22 N N -0.190 118.489 118.700 -0.036 0.000 2.346 22 N HA 0.143 4.883 4.740 0.001 0.000 0.225 22 N C -0.071 175.405 175.510 -0.057 0.000 1.144 22 N CA 0.240 53.265 53.050 -0.042 0.000 0.837 22 N CB 0.246 38.710 38.487 -0.038 0.000 1.069 22 N HN 0.258 nan 8.380 nan 0.000 0.487 23 I N 1.029 121.567 120.570 -0.053 0.000 2.439 23 I HA 0.268 4.438 4.170 0.001 0.000 0.285 23 I C 0.296 176.381 176.117 -0.055 0.000 1.021 23 I CA -0.621 60.644 61.300 -0.059 0.000 1.091 23 I CB 1.584 39.569 38.000 -0.025 0.000 1.242 23 I HN -0.099 nan 8.210 nan 0.000 0.439 24 R N 6.193 126.645 120.500 -0.081 0.000 2.287 24 R HA 0.659 4.999 4.340 0.001 0.000 0.316 24 R C -0.740 175.495 176.300 -0.109 0.000 1.050 24 R CA -0.571 55.482 56.100 -0.079 0.000 0.983 24 R CB 0.786 31.042 30.300 -0.074 0.000 1.140 24 R HN 0.546 nan 8.270 nan 0.000 0.528 25 V N 0.051 119.904 119.914 -0.102 0.000 2.716 25 V HA 0.967 5.087 4.120 0.001 0.000 0.304 25 V C 0.679 176.701 176.094 -0.119 0.000 1.053 25 V CA -0.264 61.951 62.300 -0.141 0.000 0.984 25 V CB 1.729 33.454 31.823 -0.162 0.000 1.021 25 V HN 0.792 nan 8.190 nan 0.000 0.467 26 G N 2.867 111.588 108.800 -0.133 0.000 2.531 26 G HA2 0.546 4.506 3.960 0.001 0.000 0.313 26 G HA3 0.546 4.506 3.960 0.001 0.000 0.313 26 G C -0.123 174.711 174.900 -0.110 0.000 1.238 26 G CA -1.140 43.906 45.100 -0.090 0.000 0.994 26 G HN 1.238 nan 8.290 nan 0.000 0.493 27 R N -1.594 118.843 120.500 -0.104 0.000 2.643 27 R HA 0.198 4.538 4.340 0.001 0.000 0.270 27 R C -0.232 175.914 176.300 -0.257 0.000 1.061 27 R CA -0.065 55.910 56.100 -0.208 0.000 1.107 27 R CB 0.099 30.308 30.300 -0.151 0.000 0.999 27 R HN 0.667 nan 8.270 nan 0.000 0.460 28 Y N -0.647 119.499 120.300 -0.256 0.000 4.782 28 Y HA -0.334 4.216 4.550 0.001 0.000 0.273 28 Y C 0.245 176.104 175.900 -0.069 0.000 0.984 28 Y CA 1.565 59.523 58.100 -0.238 0.000 1.897 28 Y CB -1.710 36.394 38.460 -0.594 0.000 1.230 28 Y HN 0.707 nan 8.280 nan 0.000 0.470 29 S N 0.965 116.670 115.700 0.008 0.000 2.537 29 S HA 0.377 4.847 4.470 0.001 0.000 0.286 29 S C -0.345 174.304 174.600 0.082 0.000 1.299 29 S CA 0.188 58.402 58.200 0.023 0.000 1.067 29 S CB 0.221 63.358 63.200 -0.106 0.000 0.864 29 S HN 0.341 nan 8.310 nan 0.000 0.494 30 Y N 1.219 121.529 120.300 0.016 0.000 2.605 30 Y HA 0.775 5.325 4.550 0.001 0.000 0.343 30 Y C -1.263 174.702 175.900 0.108 0.000 1.036 30 Y CA -1.744 56.386 58.100 0.050 0.000 1.065 30 Y CB 0.939 39.449 38.460 0.083 0.000 1.288 30 Y HN 0.548 nan 8.280 nan 0.000 0.481 31 Y N 1.352 121.712 120.300 0.100 0.000 2.457 31 Y HA 0.609 5.159 4.550 0.001 0.000 0.343 31 Y C -1.260 174.746 175.900 0.178 0.000 0.994 31 Y CA -1.055 57.085 58.100 0.066 0.000 1.031 31 Y CB 2.285 40.814 38.460 0.115 0.000 1.246 31 Y HN 0.848 nan 8.280 nan 0.000 0.449 32 S N 3.922 119.164 115.700 -0.764 0.000 2.667 32 S HA 0.541 5.012 4.470 0.001 0.000 0.304 32 S C -0.053 173.697 174.600 -1.416 0.000 1.135 32 S CA 0.072 57.700 58.200 -0.954 0.000 1.125 32 S CB 0.035 63.031 63.200 -0.340 0.000 0.996 32 S HN 1.154 nan 8.310 nan 0.000 0.474 33 G N 3.272 110.866 108.800 -2.010 0.000 4.044 33 G HA2 0.134 4.095 3.960 0.001 0.000 0.297 33 G HA3 0.134 4.095 3.960 0.001 0.000 0.297 33 G C 0.426 175.092 174.900 -0.389 0.000 1.101 33 G CA -0.369 44.199 45.100 -0.887 0.000 0.884 33 G HN 0.811 nan 8.290 nan 0.000 0.538 34 Y N 0.631 120.524 120.300 -0.679 0.000 2.241 34 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 34 Y C 1.580 177.261 175.900 -0.365 0.000 1.166 34 Y CA 1.497 59.385 58.100 -0.353 0.000 1.203 34 Y CB 0.105 38.232 38.460 -0.555 0.000 0.977 34 Y HN 0.326 nan 8.280 nan 0.000 0.529 35 Y N -1.277 119.014 120.300 -0.015 0.000 2.529 35 Y HA 0.049 4.599 4.550 0.001 0.000 0.290 35 Y C 1.064 176.719 175.900 -0.409 0.000 1.177 35 Y CA 0.895 58.900 58.100 -0.159 0.000 1.305 35 Y CB -0.217 38.177 38.460 -0.109 0.000 1.047 35 Y HN 0.327 nan 8.280 nan 0.000 0.522 36 H N -3.014 116.075 119.070 0.032 0.000 3.398 36 H HA 0.293 4.850 4.556 0.001 0.000 0.260 36 H C 1.999 177.378 175.328 0.085 0.000 1.189 36 H CA 0.150 56.239 56.048 0.069 0.000 1.145 36 H CB 0.738 30.525 29.762 0.041 0.000 1.599 36 H HN 0.135 nan 8.280 nan 0.000 0.615 37 G N 1.390 110.263 108.800 0.122 0.000 2.262 37 G HA2 -0.376 3.584 3.960 0.001 0.000 0.269 37 G HA3 -0.376 3.584 3.960 0.001 0.000 0.269 37 G C 0.330 175.411 174.900 0.301 0.000 0.984 37 G CA 1.273 46.480 45.100 0.178 0.000 0.649 37 G HN 0.691 nan 8.290 nan 0.000 0.548 38 H N -0.009 119.260 119.070 0.331 0.000 2.479 38 H HA 0.720 5.276 4.556 0.001 0.000 0.335 38 H C 0.666 176.183 175.328 0.315 0.000 1.142 38 H CA -0.113 56.061 56.048 0.210 0.000 1.234 38 H CB 1.223 31.042 29.762 0.096 0.000 1.503 38 H HN 0.406 nan 8.280 nan 0.000 0.510 39 S N 1.652 117.400 115.700 0.079 0.000 2.580 39 S HA -0.088 4.382 4.470 0.001 0.000 0.266 39 S C 0.964 175.663 174.600 0.165 0.000 1.354 39 S CA -0.547 57.596 58.200 -0.095 0.000 1.008 39 S CB 0.173 62.898 63.200 -0.791 0.000 0.898 39 S HN 0.607 nan 8.310 nan 0.000 0.555 40 F N 1.303 121.275 119.950 0.037 0.000 2.287 40 F HA -0.085 4.442 4.527 0.000 0.000 0.301 40 F C 1.606 177.338 175.800 -0.113 0.000 1.069 40 F CA 1.743 59.639 58.000 -0.174 0.000 1.372 40 F CB -0.745 38.171 39.000 -0.140 0.000 1.056 40 F HN 0.781 nan 8.300 nan 0.000 0.523 41 D N -0.138 120.197 120.400 -0.108 0.000 2.178 41 D HA -0.188 4.453 4.640 0.001 0.000 0.201 41 D C 1.357 177.501 176.300 -0.261 0.000 0.980 41 D CA 1.684 55.574 54.000 -0.183 0.000 0.842 41 D CB -0.160 40.574 40.800 -0.111 0.000 0.948 41 D HN 0.339 nan 8.370 nan 0.000 0.472 42 D N -1.332 118.944 120.400 -0.206 0.000 2.349 42 D HA 0.010 4.651 4.640 0.001 0.000 0.224 42 D C 1.015 177.121 176.300 -0.322 0.000 1.029 42 D CA 0.155 53.983 54.000 -0.287 0.000 0.879 42 D CB 0.179 40.732 40.800 -0.410 0.000 0.906 42 D HN 0.272 nan 8.370 nan 0.000 0.528 43 C N 0.614 119.694 119.300 -0.368 0.000 2.495 43 C HA 0.270 4.730 4.460 0.001 0.000 0.275 43 C C 1.501 176.345 174.990 -0.242 0.000 1.392 43 C CA -0.306 58.501 59.018 -0.352 0.000 1.766 43 C CB -0.798 26.503 27.740 -0.732 0.000 1.933 43 C HN 0.326 nan 8.230 nan 0.000 0.519 44 A N 2.318 124.950 122.820 -0.312 0.000 2.527 44 A HA 0.427 4.748 4.320 0.001 0.000 0.313 44 A C 0.112 177.568 177.584 -0.213 0.000 1.410 44 A CA -0.075 51.853 52.037 -0.181 0.000 1.060 44 A CB 0.021 18.887 19.000 -0.222 0.000 1.137 44 A HN 0.508 nan 8.150 nan 0.000 0.542 45 R N 2.252 122.615 120.500 -0.228 0.000 2.438 45 R HA 0.228 4.569 4.340 0.001 0.000 0.287 45 R C -0.719 175.349 176.300 -0.387 0.000 1.077 45 R CA -0.251 55.540 56.100 -0.515 0.000 1.034 45 R CB -0.057 29.834 30.300 -0.682 0.000 0.993 45 R HN 0.742 nan 8.270 nan 0.000 0.459 46 Y N -1.355 118.903 120.300 -0.070 0.000 3.589 46 Y HA -0.235 4.315 4.550 0.001 0.000 0.218 46 Y C -0.134 175.732 175.900 -0.056 0.000 1.234 46 Y CA -0.157 57.904 58.100 -0.064 0.000 1.576 46 Y CB -2.021 36.406 38.460 -0.056 0.000 1.487 46 Y HN 0.486 nan 8.280 nan 0.000 0.616 47 L N 1.404 122.629 121.223 0.003 0.000 2.264 47 L HA 0.527 4.868 4.340 0.001 0.000 0.289 47 L C 0.153 177.011 176.870 -0.021 0.000 1.044 47 L CA -0.939 53.896 54.840 -0.009 0.000 0.807 47 L CB 0.721 42.749 42.059 -0.052 0.000 1.192 47 L HN 0.172 nan 8.230 nan 0.000 0.425 48 M N 7.882 127.475 119.600 -0.012 0.000 2.146 48 M HA 0.274 4.754 4.480 0.001 0.000 0.352 48 M C -1.476 174.808 176.300 -0.027 0.000 1.343 48 M CA -1.517 53.770 55.300 -0.021 0.000 1.115 48 M CB 0.905 33.492 32.600 -0.022 0.000 1.657 48 M HN 0.419 nan 8.290 nan 0.000 0.471 49 P HA 0.030 nan 4.420 nan 0.000 0.240 49 P C 0.746 178.032 177.300 -0.023 0.000 1.190 49 P CA 1.188 64.269 63.100 -0.030 0.000 0.781 49 P CB -0.214 31.465 31.700 -0.035 0.000 0.931 50 D N 0.420 120.807 120.400 -0.021 0.000 2.107 50 D HA -0.011 4.630 4.640 0.001 0.000 0.204 50 D C 1.513 177.803 176.300 -0.015 0.000 0.978 50 D CA 1.132 55.122 54.000 -0.017 0.000 0.852 50 D CB -0.976 39.815 40.800 -0.015 0.000 1.008 50 D HN 0.261 nan 8.370 nan 0.000 0.458 51 R N -0.246 120.244 120.500 -0.017 0.000 2.442 51 R HA 0.516 4.856 4.340 0.001 0.000 0.291 51 R C 1.045 177.338 176.300 -0.011 0.000 1.069 51 R CA 0.802 56.893 56.100 -0.015 0.000 1.022 51 R CB -1.007 29.280 30.300 -0.023 0.000 0.976 51 R HN 0.629 nan 8.270 nan 0.000 0.443 52 D N 0.179 120.574 120.400 -0.007 0.000 2.348 52 D HA 0.066 4.706 4.640 0.001 0.000 0.211 52 D C 1.683 177.983 176.300 0.001 0.000 0.998 52 D CA 1.111 55.109 54.000 -0.004 0.000 0.873 52 D CB -0.122 40.677 40.800 -0.003 0.000 0.925 52 D HN 0.871 nan 8.370 nan 0.000 0.524 53 D N -0.070 120.331 120.400 0.003 0.000 2.317 53 D HA 0.286 4.927 4.640 0.001 0.000 0.211 53 D C 1.672 177.988 176.300 0.027 0.000 0.966 53 D CA 1.185 55.192 54.000 0.013 0.000 0.876 53 D CB -0.763 40.042 40.800 0.008 0.000 0.927 53 D HN 0.713 nan 8.370 nan 0.000 0.519 54 V N -2.547 117.377 119.914 0.017 0.000 3.336 54 V HA 0.418 4.539 4.120 0.001 0.000 0.304 54 V C -0.092 176.024 176.094 0.036 0.000 1.073 54 V CA -1.143 61.180 62.300 0.038 0.000 1.074 54 V CB 1.176 33.009 31.823 0.018 0.000 1.161 54 V HN 0.164 nan 8.190 nan 0.000 0.460 55 D N 0.840 121.270 120.400 0.049 0.000 2.362 55 D HA 0.406 5.046 4.640 0.001 0.000 0.242 55 D C -0.257 176.041 176.300 -0.003 0.000 1.132 55 D CA 0.082 54.096 54.000 0.023 0.000 0.907 55 D CB 1.096 41.915 40.800 0.031 0.000 1.195 55 D HN 0.638 nan 8.370 nan 0.000 0.429 56 K N 0.498 120.881 120.400 -0.027 0.000 2.328 56 K HA 0.499 4.819 4.320 0.001 0.000 0.246 56 K C -0.832 175.714 176.600 -0.089 0.000 0.955 56 K CA -1.012 55.244 56.287 -0.053 0.000 0.817 56 K CB 1.960 34.430 32.500 -0.051 0.000 1.208 56 K HN 0.113 nan 8.250 nan 0.000 0.432 57 L N 2.180 123.328 121.223 -0.125 0.000 2.264 57 L HA 0.406 4.747 4.340 0.001 0.000 0.289 57 L C -1.358 175.385 176.870 -0.212 0.000 1.044 57 L CA -0.353 54.362 54.840 -0.209 0.000 0.807 57 L CB 1.313 43.205 42.059 -0.279 0.000 1.192 57 L HN 0.396 nan 8.230 nan 0.000 0.425 58 V N 7.082 126.856 119.914 -0.234 0.000 2.444 58 V HA 0.496 4.617 4.120 0.001 0.000 0.294 58 V C -0.002 175.922 176.094 -0.284 0.000 1.022 58 V CA -0.437 61.733 62.300 -0.217 0.000 0.850 58 V CB 1.604 33.324 31.823 -0.172 0.000 0.992 58 V HN 0.622 nan 8.190 nan 0.000 0.426 59 I N 3.871 124.275 120.570 -0.276 0.000 2.389 59 I HA 0.528 4.699 4.170 0.001 0.000 0.288 59 I C 1.135 177.067 176.117 -0.308 0.000 0.999 59 I CA -0.351 60.761 61.300 -0.312 0.000 1.129 59 I CB 1.819 39.630 38.000 -0.314 0.000 1.288 59 I HN 0.722 nan 8.210 nan 0.000 0.444 60 G N 3.564 112.121 108.800 -0.406 0.000 2.590 60 G HA2 0.397 4.357 3.960 0.001 0.000 0.276 60 G HA3 0.397 4.357 3.960 0.001 0.000 0.276 60 G C 0.199 174.940 174.900 -0.266 0.000 1.337 60 G CA 0.057 44.817 45.100 -0.566 0.000 1.030 60 G HN 0.767 nan 8.290 nan 0.000 0.534 61 S N -2.438 113.249 115.700 -0.021 0.000 2.646 61 S HA 0.591 5.062 4.470 0.001 0.000 0.276 61 S C 0.212 174.946 174.600 0.223 0.000 1.222 61 S CA -0.360 57.920 58.200 0.134 0.000 1.014 61 S CB 0.121 63.505 63.200 0.306 0.000 0.991 61 S HN 1.133 nan 8.310 nan 0.000 0.533 62 F N -0.700 119.347 119.950 0.161 0.000 3.074 62 F HA -0.197 4.330 4.527 0.001 0.000 0.289 62 F C 0.447 176.315 175.800 0.113 0.000 0.863 62 F CA -0.405 57.706 58.000 0.186 0.000 1.121 62 F CB -2.384 36.723 39.000 0.178 0.000 1.169 62 F HN 0.546 nan 8.300 nan 0.000 0.570 63 C N 0.981 120.354 119.300 0.121 0.000 2.388 63 C HA 0.613 5.073 4.460 0.001 0.000 0.362 63 C C 0.823 175.746 174.990 -0.113 0.000 1.266 63 C CA -0.501 58.530 59.018 0.022 0.000 2.028 63 C CB 0.981 28.678 27.740 -0.072 0.000 2.440 63 C HN 0.420 nan 8.230 nan 0.000 0.547 64 S N 3.476 119.094 115.700 -0.135 0.000 2.438 64 S HA 0.574 5.044 4.470 0.001 0.000 0.316 64 S C -0.577 173.905 174.600 -0.197 0.000 1.084 64 S CA -0.281 57.590 58.200 -0.550 0.000 1.107 64 S CB 0.354 63.431 63.200 -0.205 0.000 0.981 64 S HN 0.564 nan 8.310 nan 0.000 0.466 65 I N 2.805 123.193 120.570 -0.304 0.000 2.355 65 I HA 0.400 4.570 4.170 0.001 0.000 0.288 65 I C 1.054 177.268 176.117 0.162 0.000 0.999 65 I CA -0.641 60.714 61.300 0.092 0.000 1.163 65 I CB 1.345 39.488 38.000 0.239 0.000 1.316 65 I HN 0.724 nan 8.210 nan 0.000 0.454 66 G N 3.678 112.595 108.800 0.194 0.000 2.664 66 G HA2 0.112 4.072 3.960 0.001 0.000 0.242 66 G HA3 0.112 4.072 3.960 0.001 0.000 0.242 66 G C 0.124 175.106 174.900 0.137 0.000 1.225 66 G CA -0.254 44.925 45.100 0.131 0.000 0.849 66 G HN 0.554 nan 8.290 nan 0.000 0.581 67 S N -0.835 114.881 115.700 0.027 0.000 2.566 67 S HA 0.369 4.839 4.470 0.001 0.000 0.280 67 S C 1.751 176.394 174.600 0.072 0.000 1.343 67 S CA 1.073 59.313 58.200 0.067 0.000 1.036 67 S CB 0.056 63.404 63.200 0.247 0.000 0.866 67 S HN 2.150 nan 8.310 nan 0.000 0.526 68 G N 2.003 110.716 108.800 -0.145 0.000 2.244 68 G HA2 -0.209 3.751 3.960 0.001 0.000 0.274 68 G HA3 -0.209 3.751 3.960 0.001 0.000 0.274 68 G C 0.371 175.099 174.900 -0.286 0.000 1.002 68 G CA 0.521 45.144 45.100 -0.795 0.000 0.740 68 G HN 1.317 nan 8.290 nan 0.000 0.516 69 A N -0.742 122.065 122.820 -0.020 0.000 2.429 69 A HA 0.805 5.125 4.320 0.001 0.000 0.242 69 A C 0.736 178.172 177.584 -0.246 0.000 1.088 69 A CA 1.120 53.094 52.037 -0.103 0.000 0.784 69 A CB 0.674 19.693 19.000 0.031 0.000 1.038 69 A HN 2.225 nan 8.150 nan 0.000 0.501 70 A N 0.206 122.779 122.820 -0.413 0.000 2.459 70 A HA 0.662 4.982 4.320 0.001 0.000 0.296 70 A C -1.256 176.061 177.584 -0.444 0.000 1.039 70 A CA -0.474 51.346 52.037 -0.362 0.000 0.698 70 A CB 0.780 19.659 19.000 -0.202 0.000 1.261 70 A HN 0.759 nan 8.150 nan 0.000 0.405 71 F N 3.533 123.473 119.950 -0.017 0.000 2.366 71 F HA 0.391 4.918 4.527 0.001 0.000 0.366 71 F C 0.146 175.936 175.800 -0.017 0.000 1.096 71 F CA -0.914 57.098 58.000 0.020 0.000 1.060 71 F CB 1.121 40.067 39.000 -0.090 0.000 1.282 71 F HN 0.296 nan 8.300 nan 0.000 0.450 72 I N 4.980 125.639 120.570 0.149 0.000 2.587 72 I HA 0.069 4.239 4.170 0.001 0.000 0.284 72 I C 0.335 176.550 176.117 0.162 0.000 1.134 72 I CA 0.148 61.537 61.300 0.148 0.000 1.410 72 I CB -0.349 37.728 38.000 0.129 0.000 1.392 72 I HN 0.558 nan 8.210 nan 0.000 0.545 73 M N 4.137 123.857 119.600 0.199 0.000 2.758 73 M HA 0.566 5.047 4.480 0.001 0.000 0.281 73 M C 0.842 177.236 176.300 0.156 0.000 1.082 73 M CA -0.742 54.646 55.300 0.147 0.000 0.866 73 M CB 0.214 32.874 32.600 0.100 0.000 1.662 73 M HN 0.569 nan 8.290 nan 0.000 0.515 74 A N 0.072 122.966 122.820 0.125 0.000 2.996 74 A HA 0.089 4.410 4.320 0.001 0.000 0.257 74 A C 0.977 178.648 177.584 0.146 0.000 1.394 74 A CA 1.542 53.667 52.037 0.147 0.000 0.820 74 A CB -2.413 16.636 19.000 0.081 0.000 1.054 74 A HN 2.005 nan 8.150 nan 0.000 0.619 75 G N 0.856 109.691 108.800 0.057 0.000 2.629 75 G HA2 -0.348 3.613 3.960 0.001 0.000 0.335 75 G HA3 -0.348 3.613 3.960 0.001 0.000 0.335 75 G C 0.828 175.669 174.900 -0.099 0.000 1.347 75 G CA 1.099 46.155 45.100 -0.074 0.000 0.979 75 G HN 2.169 nan 8.290 nan 0.000 0.534 76 N N 0.849 119.432 118.700 -0.194 0.000 2.512 76 N HA -0.073 4.668 4.740 0.001 0.000 0.183 76 N C 1.234 176.717 175.510 -0.045 0.000 1.073 76 N CA 1.643 54.608 53.050 -0.140 0.000 0.911 76 N CB -0.277 38.089 38.487 -0.201 0.000 0.964 76 N HN 0.989 nan 8.380 nan 0.000 0.447 77 Q N -1.305 118.488 119.800 -0.011 0.000 2.494 77 Q HA -0.160 4.180 4.340 0.001 0.000 0.272 77 Q C 0.487 176.381 176.000 -0.178 0.000 1.145 77 Q CA 0.434 56.200 55.803 -0.062 0.000 0.943 77 Q CB -2.060 26.603 28.738 -0.126 0.000 1.338 77 Q HN 0.728 nan 8.270 nan 0.000 0.492 78 G N -0.201 108.587 108.800 -0.019 0.000 2.143 78 G HA2 -0.301 3.659 3.960 0.001 0.000 0.248 78 G HA3 -0.301 3.659 3.960 0.001 0.000 0.248 78 G C -0.273 174.512 174.900 -0.192 0.000 0.991 78 G CA 0.380 45.493 45.100 0.022 0.000 0.689 78 G HN 0.583 nan 8.290 nan 0.000 0.522 79 H N 0.593 119.567 119.070 -0.161 0.000 2.597 79 H HA 0.350 4.906 4.556 0.001 0.000 0.303 79 H C 0.209 175.373 175.328 -0.275 0.000 1.057 79 H CA -0.472 55.464 56.048 -0.186 0.000 1.261 79 H CB 0.764 30.417 29.762 -0.182 0.000 1.397 79 H HN 0.070 nan 8.280 nan 0.000 0.461 80 R N 2.281 122.611 120.500 -0.284 0.000 2.233 80 R HA 0.234 4.575 4.340 0.001 0.000 0.334 80 R C 0.854 177.012 176.300 -0.238 0.000 1.037 80 R CA -0.358 55.427 56.100 -0.526 0.000 0.920 80 R CB 1.121 30.522 30.300 -1.497 0.000 1.137 80 R HN 0.676 nan 8.270 nan 0.000 0.492 81 A N 2.976 125.706 122.820 -0.150 0.000 2.067 81 A HA -0.146 4.174 4.320 0.001 0.000 0.219 81 A C 1.490 179.076 177.584 0.003 0.000 1.158 81 A CA 1.153 53.161 52.037 -0.048 0.000 0.661 81 A CB -0.043 18.923 19.000 -0.056 0.000 0.801 81 A HN 0.680 nan 8.150 nan 0.000 0.452 82 E N -1.542 118.645 120.200 -0.023 0.000 2.489 82 E HA -0.037 4.313 4.350 0.001 0.000 0.193 82 E C -0.370 176.410 176.600 0.299 0.000 1.057 82 E CA -0.384 56.069 56.400 0.089 0.000 0.866 82 E CB -0.097 29.640 29.700 0.061 0.000 0.916 82 E HN 0.596 nan 8.360 nan 0.000 0.500 83 W N 0.422 121.740 121.300 0.031 0.000 2.390 83 W HA 0.576 5.236 4.660 0.000 0.000 0.362 83 W C 1.463 178.011 176.519 0.049 0.000 1.206 83 W CA -0.959 56.411 57.345 0.043 0.000 1.355 83 W CB 0.854 30.349 29.460 0.058 0.000 1.278 83 W HN -0.019 nan 8.180 nan 0.000 0.653 84 A N 0.710 123.687 122.820 0.261 0.000 2.121 84 A HA 0.030 4.350 4.320 0.001 0.000 0.218 84 A C 0.785 178.479 177.584 0.183 0.000 1.154 84 A CA 1.380 53.516 52.037 0.165 0.000 0.679 84 A CB -0.234 18.825 19.000 0.097 0.000 0.795 84 A HN 0.263 nan 8.150 nan 0.000 0.458 85 S N -1.536 114.320 115.700 0.259 0.000 2.571 85 S HA 0.407 4.877 4.470 0.001 0.000 0.284 85 S C 0.469 175.206 174.600 0.229 0.000 1.128 85 S CA 0.140 58.476 58.200 0.226 0.000 0.970 85 S CB 1.397 64.761 63.200 0.274 0.000 1.039 85 S HN 0.483 nan 8.310 nan 0.000 0.485 86 T N 1.810 116.460 114.554 0.159 0.000 3.235 86 T HA 0.308 4.658 4.350 0.001 0.000 0.251 86 T C -0.001 174.787 174.700 0.148 0.000 1.060 86 T CA -0.203 61.991 62.100 0.155 0.000 0.949 86 T CB -0.683 68.258 68.868 0.123 0.000 1.020 86 T HN 0.420 nan 8.240 nan 0.000 0.564 87 F N 3.795 123.649 119.950 -0.161 0.000 2.411 87 F HA 0.427 4.955 4.527 0.000 0.000 0.355 87 F C -2.150 173.370 175.800 -0.467 0.000 1.117 87 F CA -2.890 54.867 58.000 -0.404 0.000 1.139 87 F CB 1.521 40.042 39.000 -0.799 0.000 1.120 87 F HN -0.051 nan 8.300 nan 0.000 0.493 88 P HA 0.014 nan 4.420 nan 0.000 0.232 88 P C 0.689 177.974 177.300 -0.025 0.000 1.738 88 P CA 0.367 63.272 63.100 -0.324 0.000 0.948 88 P CB -0.672 30.768 31.700 -0.433 0.000 1.943 89 F N 0.572 120.623 119.950 0.169 0.000 2.063 89 F HA -0.266 4.261 4.527 0.001 0.000 0.298 89 F C 2.600 178.483 175.800 0.137 0.000 1.105 89 F CA 2.120 60.182 58.000 0.103 0.000 1.215 89 F CB -1.639 37.315 39.000 -0.078 0.000 0.972 89 F HN 0.295 nan 8.300 nan 0.000 0.483 90 H N -1.168 118.028 119.070 0.211 0.000 2.431 90 H HA -0.237 4.320 4.556 0.001 0.000 0.297 90 H C 1.779 176.959 175.328 -0.248 0.000 1.115 90 H CA 2.126 58.126 56.048 -0.079 0.000 1.277 90 H CB -0.442 29.139 29.762 -0.302 0.000 1.372 90 H HN 0.240 nan 8.280 nan 0.000 0.516 91 F N -0.846 119.168 119.950 0.106 0.000 2.664 91 F HA 0.187 4.714 4.527 0.001 0.000 0.296 91 F C 2.220 178.039 175.800 0.032 0.000 1.125 91 F CA 0.703 58.715 58.000 0.020 0.000 1.444 91 F CB -0.094 38.901 39.000 -0.009 0.000 1.114 91 F HN 0.208 nan 8.300 nan 0.000 0.576 92 M N 0.132 119.892 119.600 0.267 0.000 3.596 92 M HA 0.349 4.829 4.480 0.001 0.000 0.219 92 M C 1.614 178.072 176.300 0.264 0.000 1.471 92 M CA 0.814 56.309 55.300 0.326 0.000 1.644 92 M CB -2.899 30.057 32.600 0.594 0.000 1.083 92 M HN 0.587 nan 8.290 nan 0.000 0.579 93 H N -0.140 119.004 119.070 0.124 0.000 2.385 93 H HA -0.103 4.454 4.556 0.001 0.000 0.291 93 H C 2.259 177.614 175.328 0.045 0.000 1.073 93 H CA 4.237 60.314 56.048 0.048 0.000 1.142 93 H CB -1.113 28.662 29.762 0.021 0.000 1.377 93 H HN 1.259 nan 8.280 nan 0.000 0.567 94 E N 0.914 121.140 120.200 0.043 0.000 2.239 94 E HA -0.240 4.111 4.350 0.001 0.000 0.240 94 E C 1.491 178.072 176.600 -0.031 0.000 1.079 94 E CA 1.775 58.183 56.400 0.012 0.000 0.991 94 E CB -1.161 28.555 29.700 0.027 0.000 0.863 94 E HN 0.863 nan 8.360 nan 0.000 0.491 95 E N 1.541 121.709 120.200 -0.054 0.000 2.603 95 E HA 0.047 4.397 4.350 0.001 0.000 0.242 95 E C -1.736 174.736 176.600 -0.213 0.000 1.083 95 E CA -1.350 54.901 56.400 -0.249 0.000 0.950 95 E CB 1.111 30.439 29.700 -0.619 0.000 0.952 95 E HN 0.271 nan 8.360 nan 0.000 0.498 96 P HA -0.086 nan 4.420 nan 0.000 0.221 96 P C 0.781 178.003 177.300 -0.130 0.000 1.150 96 P CA 1.287 64.318 63.100 -0.115 0.000 0.800 96 P CB 0.186 31.831 31.700 -0.092 0.000 0.787 97 A N -0.470 122.204 122.820 -0.242 0.000 1.978 97 A HA -0.167 4.154 4.320 0.001 0.000 0.220 97 A C 1.372 178.939 177.584 -0.028 0.000 1.170 97 A CA 1.337 53.255 52.037 -0.198 0.000 0.636 97 A CB -1.667 17.146 19.000 -0.311 0.000 0.810 97 A HN 0.095 nan 8.150 nan 0.000 0.448 98 F N -0.071 119.857 119.950 -0.036 0.000 2.725 98 F HA 0.365 4.892 4.527 0.001 0.000 0.303 98 F C 2.133 177.913 175.800 -0.034 0.000 1.167 98 F CA -0.657 57.321 58.000 -0.037 0.000 1.403 98 F CB -1.367 37.721 39.000 0.147 0.000 1.077 98 F HN 0.264 nan 8.300 nan 0.000 0.537 99 A N 0.530 123.405 122.820 0.091 0.000 1.902 99 A HA -0.038 4.282 4.320 0.001 0.000 0.217 99 A C 2.593 180.191 177.584 0.024 0.000 1.181 99 A CA 1.673 53.726 52.037 0.027 0.000 0.623 99 A CB -1.215 17.781 19.000 -0.007 0.000 0.818 99 A HN 0.404 nan 8.150 nan 0.000 0.443 100 G N -0.548 108.263 108.800 0.018 0.000 2.679 100 G HA2 0.307 4.267 3.960 0.001 0.000 0.212 100 G HA3 0.307 4.267 3.960 0.001 0.000 0.212 100 G C 0.765 175.680 174.900 0.025 0.000 1.137 100 G CA 0.578 45.682 45.100 0.007 0.000 0.787 100 G HN 0.852 nan 8.290 nan 0.000 0.534 101 A N -0.010 122.844 122.820 0.057 0.000 2.565 101 A HA 0.423 4.744 4.320 0.001 0.000 0.237 101 A C 0.350 178.050 177.584 0.193 0.000 1.053 101 A CA 0.002 52.106 52.037 0.111 0.000 0.755 101 A CB 0.420 19.547 19.000 0.211 0.000 0.980 101 A HN 0.240 nan 8.150 nan 0.000 0.506 102 V N 3.111 123.096 119.914 0.120 0.000 2.743 102 V HA 0.139 4.260 4.120 0.001 0.000 0.301 102 V C 0.871 176.995 176.094 0.051 0.000 1.057 102 V CA -0.917 61.429 62.300 0.076 0.000 1.006 102 V CB 1.471 33.305 31.823 0.019 0.000 1.024 102 V HN 0.943 nan 8.190 nan 0.000 0.473 103 N N 2.658 121.197 118.700 -0.269 0.000 2.406 103 N HA 0.070 4.810 4.740 0.001 0.000 0.265 103 N C 1.016 176.575 175.510 0.082 0.000 1.203 103 N CA 0.503 53.293 53.050 -0.433 0.000 0.945 103 N CB 1.424 39.513 38.487 -0.664 0.000 1.165 103 N HN 0.888 nan 8.380 nan 0.000 0.485 104 G N 3.039 111.965 108.800 0.211 0.000 2.848 104 G HA2 -0.155 3.805 3.960 0.001 0.000 0.208 104 G HA3 -0.155 3.805 3.960 0.001 0.000 0.208 104 G C 0.432 175.275 174.900 -0.095 0.000 1.152 104 G CA -0.096 44.969 45.100 -0.058 0.000 0.789 104 G HN 0.689 nan 8.290 nan 0.000 0.531 105 Y N 1.007 121.316 120.300 0.015 0.000 2.578 105 Y HA 0.360 4.910 4.550 0.001 0.000 0.339 105 Y C 0.189 176.063 175.900 -0.042 0.000 1.231 105 Y CA 0.123 58.230 58.100 0.011 0.000 1.461 105 Y CB 0.576 39.120 38.460 0.140 0.000 1.323 105 Y HN 0.131 nan 8.280 nan 0.000 0.590 106 Q N 7.243 126.284 119.800 -1.265 0.000 2.281 106 Q HA 0.311 4.652 4.340 0.001 0.000 0.263 106 Q C -2.615 172.817 176.000 -0.947 0.000 0.989 106 Q CA -2.237 53.059 55.803 -0.845 0.000 0.852 106 Q CB 2.450 30.926 28.738 -0.437 0.000 1.337 106 Q HN 0.478 nan 8.270 nan 0.000 0.418 107 P HA 0.113 nan 4.420 nan 0.000 0.274 107 P C -0.585 176.613 177.300 -0.170 0.000 1.260 107 P CA 0.030 63.007 63.100 -0.205 0.000 0.793 107 P CB 0.912 32.617 31.700 0.009 0.000 1.048 108 A N -0.775 121.993 122.820 -0.086 0.000 2.498 108 A HA 0.585 4.905 4.320 0.001 0.000 0.238 108 A C 0.711 178.272 177.584 -0.038 0.000 1.225 108 A CA 0.587 52.581 52.037 -0.072 0.000 0.978 108 A CB -0.306 18.655 19.000 -0.066 0.000 1.142 108 A HN 0.864 nan 8.150 nan 0.000 0.552 109 G N 0.126 108.912 108.800 -0.023 0.000 2.697 109 G HA2 0.090 4.050 3.960 0.001 0.000 0.686 109 G HA3 0.090 4.050 3.960 0.001 0.000 0.686 109 G C -1.304 173.585 174.900 -0.019 0.000 1.179 109 G CA -0.428 44.661 45.100 -0.018 0.000 0.765 109 G HN 0.162 nan 8.290 nan 0.000 0.649 110 D N 0.404 120.789 120.400 -0.025 0.000 2.478 110 D HA 0.383 5.024 4.640 0.001 0.000 0.234 110 D C 0.956 177.224 176.300 -0.053 0.000 1.154 110 D CA 0.888 54.863 54.000 -0.041 0.000 0.874 110 D CB 0.575 41.344 40.800 -0.052 0.000 1.198 110 D HN 0.406 nan 8.370 nan 0.000 0.455 111 T N 2.197 116.707 114.554 -0.074 0.000 2.744 111 T HA 0.453 4.803 4.350 0.001 0.000 0.291 111 T C 0.107 174.715 174.700 -0.154 0.000 0.957 111 T CA -0.509 61.538 62.100 -0.087 0.000 1.002 111 T CB 0.273 69.095 68.868 -0.076 0.000 0.919 111 T HN 0.073 nan 8.240 nan 0.000 0.468 112 L N 4.936 126.069 121.223 -0.150 0.000 2.325 112 L HA 0.553 4.893 4.340 0.001 0.000 0.281 112 L C -0.612 176.112 176.870 -0.244 0.000 1.004 112 L CA -0.959 53.762 54.840 -0.198 0.000 0.823 112 L CB 1.380 43.341 42.059 -0.164 0.000 1.236 112 L HN 0.389 nan 8.230 nan 0.000 0.415 113 I N 2.731 123.113 120.570 -0.313 0.000 2.355 113 I HA 0.378 4.548 4.170 0.001 0.000 0.288 113 I C 0.977 176.853 176.117 -0.400 0.000 0.999 113 I CA -0.244 60.858 61.300 -0.330 0.000 1.163 113 I CB 1.090 38.879 38.000 -0.351 0.000 1.316 113 I HN 0.628 nan 8.210 nan 0.000 0.454 114 G N 5.450 113.967 108.800 -0.472 0.000 2.583 114 G HA2 0.100 4.061 3.960 0.001 0.000 0.275 114 G HA3 0.100 4.061 3.960 0.001 0.000 0.275 114 G C -0.198 174.344 174.900 -0.597 0.000 1.342 114 G CA -0.224 44.436 45.100 -0.734 0.000 1.030 114 G HN 0.625 nan 8.290 nan 0.000 0.520 115 H N -1.003 117.787 119.070 -0.466 0.000 2.615 115 H HA 0.239 4.796 4.556 0.001 0.000 0.363 115 H C 0.669 175.704 175.328 -0.488 0.000 1.148 115 H CA 0.635 56.352 56.048 -0.551 0.000 1.401 115 H CB 0.810 29.772 29.762 -1.333 0.000 1.461 115 H HN 0.725 nan 8.280 nan 0.000 0.588 116 E N 0.355 120.493 120.200 -0.104 0.000 2.328 116 E HA -0.213 4.137 4.350 0.001 0.000 0.233 116 E C -1.215 175.387 176.600 0.004 0.000 1.219 116 E CA -0.161 56.253 56.400 0.024 0.000 0.717 116 E CB -0.608 29.133 29.700 0.068 0.000 1.210 116 E HN 0.264 nan 8.360 nan 0.000 0.381 117 V N 1.693 121.597 119.914 -0.017 0.000 2.406 117 V HA 0.200 4.321 4.120 0.001 0.000 0.272 117 V C 0.167 176.371 176.094 0.182 0.000 1.043 117 V CA -0.261 62.057 62.300 0.029 0.000 0.915 117 V CB 0.764 32.563 31.823 -0.041 0.000 0.988 117 V HN 0.349 nan 8.190 nan 0.000 0.466 118 W N 7.798 129.103 121.300 0.009 0.000 2.311 118 W HA 0.607 5.267 4.660 0.001 0.000 0.317 118 W C -0.701 175.850 176.519 0.053 0.000 1.065 118 W CA -1.831 55.532 57.345 0.030 0.000 1.364 118 W CB 0.539 30.026 29.460 0.046 0.000 1.233 118 W HN 0.404 nan 8.180 nan 0.000 0.409 119 I N 6.746 127.461 120.570 0.241 0.000 2.321 119 I HA 0.355 4.525 4.170 0.001 0.000 0.291 119 I C 1.286 177.402 176.117 -0.002 0.000 0.998 119 I CA -0.782 60.585 61.300 0.111 0.000 1.227 119 I CB 0.857 39.029 38.000 0.288 0.000 1.368 119 I HN 0.529 nan 8.210 nan 0.000 0.466 120 G N 3.373 112.070 108.800 -0.172 0.000 2.594 120 G HA2 0.164 4.124 3.960 0.001 0.000 0.243 120 G HA3 0.164 4.124 3.960 0.001 0.000 0.243 120 G C 0.110 174.983 174.900 -0.045 0.000 1.229 120 G CA -0.252 44.750 45.100 -0.163 0.000 0.843 120 G HN 0.549 nan 8.290 nan 0.000 0.578 121 T N -0.393 114.157 114.554 -0.007 0.000 2.946 121 T HA 0.107 4.457 4.350 0.001 0.000 0.311 121 T C 0.936 175.622 174.700 -0.024 0.000 1.063 121 T CA 1.012 63.129 62.100 0.029 0.000 1.139 121 T CB -0.101 68.807 68.868 0.067 0.000 0.994 121 T HN 0.767 nan 8.240 nan 0.000 0.547 122 E N -0.044 120.128 120.200 -0.046 0.000 3.065 122 E HA -0.246 4.104 4.350 0.001 0.000 0.277 122 E C 0.165 176.674 176.600 -0.151 0.000 1.008 122 E CA 0.367 56.706 56.400 -0.101 0.000 0.864 122 E CB -1.684 27.997 29.700 -0.032 0.000 1.439 122 E HN 0.873 nan 8.360 nan 0.000 0.445 123 A N 0.784 123.497 122.820 -0.179 0.000 2.425 123 A HA 0.475 4.795 4.320 0.001 0.000 0.249 123 A C 0.144 177.482 177.584 -0.410 0.000 1.084 123 A CA 0.203 52.050 52.037 -0.316 0.000 0.781 123 A CB 0.472 19.267 19.000 -0.342 0.000 1.019 123 A HN 0.261 nan 8.150 nan 0.000 0.490 124 M N 2.750 122.054 119.600 -0.492 0.000 2.253 124 M HA 0.635 5.116 4.480 0.001 0.000 0.314 124 M C -1.962 174.035 176.300 -0.505 0.000 1.019 124 M CA -0.397 54.665 55.300 -0.397 0.000 0.932 124 M CB 0.873 33.336 32.600 -0.228 0.000 1.606 124 M HN 0.570 nan 8.290 nan 0.000 0.430 125 F N 4.703 124.524 119.950 -0.216 0.000 2.415 125 F HA 0.480 5.007 4.527 0.001 0.000 0.348 125 F C 0.215 175.996 175.800 -0.031 0.000 1.119 125 F CA -0.766 57.184 58.000 -0.085 0.000 1.069 125 F CB 1.193 40.209 39.000 0.026 0.000 1.124 125 F HN 0.430 nan 8.300 nan 0.000 0.472 126 M N 3.234 122.901 119.600 0.112 0.000 2.163 126 M HA 0.284 4.765 4.480 0.001 0.000 0.305 126 M C -2.253 174.105 176.300 0.097 0.000 1.166 126 M CA -2.267 53.073 55.300 0.067 0.000 1.132 126 M CB -0.002 32.604 32.600 0.011 0.000 1.413 126 M HN 0.203 nan 8.290 nan 0.000 0.478 127 P HA 0.122 nan 4.420 nan 0.000 0.265 127 P C 0.649 177.965 177.300 0.026 0.000 1.193 127 P CA 0.795 63.921 63.100 0.044 0.000 0.765 127 P CB 0.262 31.968 31.700 0.011 0.000 0.823 128 G N 1.214 110.027 108.800 0.022 0.000 2.175 128 G HA2 -0.234 3.726 3.960 0.001 0.000 0.265 128 G HA3 -0.234 3.726 3.960 0.001 0.000 0.265 128 G C 0.269 175.176 174.900 0.011 0.000 0.979 128 G CA 0.270 45.372 45.100 0.003 0.000 0.663 128 G HN 0.674 nan 8.290 nan 0.000 0.533 129 V N -2.929 117.011 119.914 0.043 0.000 3.133 129 V HA 0.787 4.907 4.120 0.001 0.000 0.305 129 V C 0.545 176.651 176.094 0.018 0.000 1.084 129 V CA -0.748 61.583 62.300 0.052 0.000 1.089 129 V CB 1.159 33.057 31.823 0.125 0.000 1.073 129 V HN 0.354 nan 8.190 nan 0.000 0.477 130 R N 1.732 122.236 120.500 0.007 0.000 2.507 130 R HA 0.609 4.950 4.340 0.001 0.000 0.298 130 R C -1.548 174.731 176.300 -0.036 0.000 1.087 130 R CA -0.568 55.508 56.100 -0.040 0.000 0.917 130 R CB 2.032 32.304 30.300 -0.048 0.000 1.173 130 R HN 0.686 nan 8.270 nan 0.000 0.472 131 V N 2.432 122.311 119.914 -0.059 0.000 2.432 131 V HA 0.400 4.521 4.120 0.001 0.000 0.275 131 V C 0.978 176.976 176.094 -0.161 0.000 1.043 131 V CA -0.523 61.748 62.300 -0.049 0.000 0.925 131 V CB 1.494 33.321 31.823 0.007 0.000 0.985 131 V HN 0.874 nan 8.190 nan 0.000 0.466 132 G N 2.403 111.122 108.800 -0.136 0.000 2.537 132 G HA2 0.389 4.350 3.960 0.001 0.000 0.273 132 G HA3 0.389 4.350 3.960 0.001 0.000 0.273 132 G C -0.390 174.336 174.900 -0.290 0.000 1.189 132 G CA -0.516 44.456 45.100 -0.214 0.000 0.881 132 G HN 0.834 nan 8.290 nan 0.000 0.535 133 H N -0.709 118.221 119.070 -0.234 0.000 3.016 133 H HA 0.265 4.822 4.556 0.001 0.000 0.345 133 H C 1.695 176.682 175.328 -0.568 0.000 1.066 133 H CA 1.460 57.233 56.048 -0.458 0.000 1.390 133 H CB 0.646 30.051 29.762 -0.596 0.000 1.344 133 H HN 0.981 nan 8.280 nan 0.000 0.605 134 G N 0.915 109.425 108.800 -0.484 0.000 2.353 134 G HA2 -0.369 3.591 3.960 0.001 0.000 0.258 134 G HA3 -0.369 3.591 3.960 0.001 0.000 0.258 134 G C 0.754 175.477 174.900 -0.295 0.000 1.013 134 G CA 0.321 45.050 45.100 -0.618 0.000 0.622 134 G HN 1.022 nan 8.290 nan 0.000 0.535 135 A N -0.061 122.637 122.820 -0.204 0.000 2.583 135 A HA 0.454 4.774 4.320 0.001 0.000 0.231 135 A C 0.473 178.063 177.584 0.009 0.000 1.065 135 A CA 1.002 53.004 52.037 -0.059 0.000 0.760 135 A CB 0.114 19.090 19.000 -0.039 0.000 1.001 135 A HN 0.977 nan 8.150 nan 0.000 0.509 136 I N 2.786 123.364 120.570 0.013 0.000 2.410 136 I HA 0.209 4.379 4.170 0.001 0.000 0.286 136 I C -0.780 175.274 176.117 -0.106 0.000 1.009 136 I CA -0.518 60.774 61.300 -0.014 0.000 1.111 136 I CB 1.396 39.387 38.000 -0.015 0.000 1.262 136 I HN 0.392 nan 8.210 nan 0.000 0.443 137 I N 5.649 126.144 120.570 -0.125 0.000 2.304 137 I HA 0.302 4.472 4.170 0.001 0.000 0.291 137 I C 1.053 177.004 176.117 -0.278 0.000 1.018 137 I CA -0.153 61.058 61.300 -0.148 0.000 1.260 137 I CB 0.766 38.745 38.000 -0.035 0.000 1.390 137 I HN 0.524 nan 8.210 nan 0.000 0.475 138 G N 4.846 113.489 108.800 -0.263 0.000 2.636 138 G HA2 0.279 4.239 3.960 0.001 0.000 0.246 138 G HA3 0.279 4.239 3.960 0.001 0.000 0.246 138 G C 0.114 174.864 174.900 -0.249 0.000 1.216 138 G CA -0.361 44.571 45.100 -0.279 0.000 0.854 138 G HN 0.661 nan 8.290 nan 0.000 0.572 139 S N 0.422 115.992 115.700 -0.217 0.000 2.579 139 S HA 0.280 4.750 4.470 0.001 0.000 0.275 139 S C 0.982 175.489 174.600 -0.155 0.000 1.345 139 S CA -0.438 57.663 58.200 -0.164 0.000 1.031 139 S CB 1.052 64.182 63.200 -0.117 0.000 0.892 139 S HN 0.687 nan 8.310 nan 0.000 0.529 140 R N -1.367 119.046 120.500 -0.146 0.000 4.024 140 R HA -0.202 4.139 4.340 0.001 0.000 0.391 140 R C 0.361 176.554 176.300 -0.177 0.000 1.157 140 R CA 1.018 57.034 56.100 -0.141 0.000 1.215 140 R CB -2.481 27.757 30.300 -0.103 0.000 1.738 140 R HN 0.914 nan 8.270 nan 0.000 0.566 141 A N 1.214 123.902 122.820 -0.221 0.000 2.488 141 A HA 0.312 4.633 4.320 0.001 0.000 0.249 141 A C 0.478 177.875 177.584 -0.311 0.000 1.083 141 A CA -0.091 51.799 52.037 -0.246 0.000 0.768 141 A CB 0.228 19.067 19.000 -0.267 0.000 1.017 141 A HN 0.217 nan 8.150 nan 0.000 0.496 142 L N 4.813 125.889 121.223 -0.245 0.000 2.287 142 L HA 0.411 4.751 4.340 0.001 0.000 0.280 142 L C -0.481 176.250 176.870 -0.230 0.000 1.055 142 L CA -0.106 54.587 54.840 -0.246 0.000 0.863 142 L CB 0.999 42.959 42.059 -0.163 0.000 1.245 142 L HN 0.407 nan 8.230 nan 0.000 0.432 143 V N 4.200 123.922 119.914 -0.321 0.000 2.439 143 V HA 0.164 4.285 4.120 0.001 0.000 0.271 143 V C 1.291 177.332 176.094 -0.089 0.000 1.040 143 V CA 0.577 62.755 62.300 -0.204 0.000 1.002 143 V CB 0.585 32.264 31.823 -0.240 0.000 1.000 143 V HN 0.902 nan 8.190 nan 0.000 0.477 144 T N 0.729 115.248 114.554 -0.059 0.000 3.044 144 T HA 0.496 4.846 4.350 0.001 0.000 0.260 144 T C 0.571 175.264 174.700 -0.013 0.000 1.019 144 T CA 0.323 62.403 62.100 -0.033 0.000 0.921 144 T CB 0.507 69.348 68.868 -0.046 0.000 1.053 144 T HN 0.876 nan 8.240 nan 0.000 0.533 145 G N 0.022 108.821 108.800 -0.001 0.000 2.645 145 G HA2 0.521 4.482 3.960 0.001 0.000 0.292 145 G HA3 0.521 4.482 3.960 0.001 0.000 0.292 145 G C -2.056 172.857 174.900 0.020 0.000 1.415 145 G CA -0.863 44.241 45.100 0.006 0.000 0.785 145 G HN 0.048 nan 8.290 nan 0.000 0.483 146 D N -0.350 120.059 120.400 0.015 0.000 2.443 146 D HA 0.368 5.008 4.640 0.001 0.000 0.239 146 D C 0.228 176.538 176.300 0.017 0.000 1.136 146 D CA 0.432 54.441 54.000 0.016 0.000 0.879 146 D CB 1.666 42.470 40.800 0.007 0.000 1.195 146 D HN 0.165 nan 8.370 nan 0.000 0.443 147 V N 2.193 122.119 119.914 0.020 0.000 2.555 147 V HA 0.232 4.352 4.120 0.001 0.000 0.302 147 V C 0.371 176.476 176.094 0.017 0.000 1.038 147 V CA -0.871 61.441 62.300 0.020 0.000 0.887 147 V CB 1.820 33.661 31.823 0.029 0.000 0.991 147 V HN 0.378 nan 8.190 nan 0.000 0.434 148 E N 4.504 124.724 120.200 0.035 0.000 2.349 148 E HA 0.315 4.666 4.350 0.001 0.000 0.265 148 E C -2.511 174.140 176.600 0.086 0.000 1.064 148 E CA -1.843 54.594 56.400 0.062 0.000 0.886 148 E CB 0.650 30.398 29.700 0.080 0.000 1.036 148 E HN 0.437 nan 8.360 nan 0.000 0.413 149 P HA -0.132 nan 4.420 nan 0.000 0.262 149 P C -0.903 176.606 177.300 0.348 0.000 1.182 149 P CA 0.685 63.908 63.100 0.205 0.000 0.761 149 P CB -0.013 31.925 31.700 0.396 0.000 0.795 150 Y N -1.090 119.295 120.300 0.141 0.000 4.668 150 Y HA -0.262 4.288 4.550 0.001 0.000 0.234 150 Y C 0.903 176.848 175.900 0.074 0.000 1.056 150 Y CA 0.703 58.887 58.100 0.141 0.000 2.025 150 Y CB -2.316 36.272 38.460 0.214 0.000 1.613 150 Y HN 0.482 nan 8.280 nan 0.000 0.653 151 A N 0.567 123.464 122.820 0.129 0.000 2.327 151 A HA 0.683 5.004 4.320 0.001 0.000 0.283 151 A C 0.122 177.725 177.584 0.032 0.000 1.127 151 A CA -0.371 51.711 52.037 0.075 0.000 0.810 151 A CB 0.471 19.504 19.000 0.054 0.000 1.066 151 A HN 0.343 nan 8.150 nan 0.000 0.492 152 I N 3.470 124.046 120.570 0.011 0.000 2.330 152 I HA 0.329 4.499 4.170 0.001 0.000 0.286 152 I C 0.051 176.141 176.117 -0.045 0.000 1.025 152 I CA -0.436 60.849 61.300 -0.025 0.000 1.197 152 I CB 1.174 39.157 38.000 -0.029 0.000 1.358 152 I HN 0.579 nan 8.210 nan 0.000 0.467 153 V N 3.545 123.419 119.914 -0.066 0.000 3.096 153 V HA 1.099 5.220 4.120 0.001 0.000 0.319 153 V C -0.070 175.956 176.094 -0.114 0.000 1.103 153 V CA -0.431 61.823 62.300 -0.077 0.000 1.016 153 V CB 1.807 33.589 31.823 -0.068 0.000 1.090 153 V HN 0.799 nan 8.190 nan 0.000 0.449 154 G N -0.819 107.915 108.800 -0.110 0.000 2.442 154 G HA2 0.761 4.721 3.960 0.001 0.000 0.296 154 G HA3 0.761 4.721 3.960 0.001 0.000 0.296 154 G C -0.334 174.501 174.900 -0.109 0.000 1.564 154 G CA 0.259 45.282 45.100 -0.127 0.000 0.828 154 G HN 2.514 nan 8.290 nan 0.000 0.571 155 G N -0.056 108.674 108.800 -0.117 0.000 2.459 155 G HA2 0.364 4.324 3.960 0.001 0.000 0.685 155 G HA3 0.364 4.324 3.960 0.001 0.000 0.685 155 G C -1.265 173.572 174.900 -0.105 0.000 1.303 155 G CA -0.261 44.780 45.100 -0.098 0.000 0.907 155 G HN 1.371 nan 8.290 nan 0.000 0.632 156 N N 1.294 119.940 118.700 -0.089 0.000 2.626 156 N HA 0.613 5.354 4.740 0.001 0.000 0.249 156 N C -2.054 173.414 175.510 -0.070 0.000 1.021 156 N CA -1.112 51.885 53.050 -0.088 0.000 0.886 156 N CB 0.969 39.406 38.487 -0.084 0.000 1.149 156 N HN 0.534 nan 8.380 nan 0.000 0.517 157 P HA 0.357 nan 4.420 nan 0.000 0.277 157 P C -0.753 176.497 177.300 -0.082 0.000 1.240 157 P CA -0.649 62.405 63.100 -0.077 0.000 0.798 157 P CB 0.625 32.288 31.700 -0.063 0.000 0.979 158 A N 2.747 125.506 122.820 -0.101 0.000 2.488 158 A HA 0.455 4.776 4.320 0.001 0.000 0.249 158 A C 0.209 177.749 177.584 -0.073 0.000 1.083 158 A CA -0.128 51.847 52.037 -0.104 0.000 0.768 158 A CB -0.309 18.609 19.000 -0.138 0.000 1.017 158 A HN 0.666 nan 8.150 nan 0.000 0.496 159 R N 1.137 121.599 120.500 -0.065 0.000 2.604 159 R HA 0.570 4.910 4.340 0.001 0.000 0.281 159 R C -0.734 175.542 176.300 -0.041 0.000 1.020 159 R CA -0.511 55.562 56.100 -0.045 0.000 0.899 159 R CB 0.260 30.537 30.300 -0.039 0.000 1.205 159 R HN 0.360 nan 8.270 nan 0.000 0.450 160 T N 3.150 117.688 114.554 -0.027 0.000 2.905 160 T HA 0.048 4.399 4.350 0.001 0.000 0.299 160 T C 1.101 175.789 174.700 -0.020 0.000 1.024 160 T CA 0.393 62.482 62.100 -0.018 0.000 1.151 160 T CB 0.191 69.058 68.868 -0.002 0.000 0.987 160 T HN 0.569 nan 8.240 nan 0.000 0.535 161 I N 2.540 123.097 120.570 -0.023 0.000 3.708 161 I HA 0.206 4.376 4.170 0.001 0.000 0.302 161 I C 1.187 177.296 176.117 -0.012 0.000 1.255 161 I CA 0.177 61.464 61.300 -0.023 0.000 1.362 161 I CB 0.180 38.159 38.000 -0.034 0.000 1.100 161 I HN 0.695 nan 8.210 nan 0.000 0.434 162 R N 0.063 120.560 120.500 -0.005 0.000 3.452 162 R HA 0.235 4.575 4.340 0.001 0.000 0.279 162 R C -1.775 174.534 176.300 0.015 0.000 0.955 162 R CA -0.899 55.204 56.100 0.004 0.000 0.835 162 R CB 0.711 31.009 30.300 -0.004 0.000 1.357 162 R HN -0.241 nan 8.270 nan 0.000 0.536 163 K N 0.509 120.926 120.400 0.028 0.000 2.118 163 K HA 0.428 4.749 4.320 0.001 0.000 0.254 163 K C 0.742 177.346 176.600 0.006 0.000 0.961 163 K CA -0.758 55.563 56.287 0.057 0.000 0.876 163 K CB 1.586 34.143 32.500 0.095 0.000 1.077 163 K HN 0.475 nan 8.250 nan 0.000 0.440 164 R N 0.726 121.221 120.500 -0.009 0.000 2.096 164 R HA -0.036 4.304 4.340 0.001 0.000 0.235 164 R C 0.064 176.031 176.300 -0.555 0.000 1.127 164 R CA 1.419 57.343 56.100 -0.294 0.000 0.968 164 R CB 0.009 30.119 30.300 -0.316 0.000 0.861 164 R HN 0.358 nan 8.270 nan 0.000 0.440 165 F N -1.722 118.269 119.950 0.069 0.000 2.691 165 F HA 0.243 4.770 4.527 0.000 0.000 0.334 165 F C 0.602 176.387 175.800 -0.025 0.000 1.107 165 F CA -1.264 56.732 58.000 -0.008 0.000 0.991 165 F CB 0.652 39.598 39.000 -0.091 0.000 1.400 165 F HN -0.184 nan 8.300 nan 0.000 0.503 166 S N -0.098 115.721 115.700 0.199 0.000 2.596 166 S HA 0.056 4.526 4.470 0.001 0.000 0.260 166 S C 0.464 175.091 174.600 0.045 0.000 1.336 166 S CA -0.217 58.033 58.200 0.083 0.000 0.993 166 S CB 0.530 63.758 63.200 0.046 0.000 0.923 166 S HN 0.568 nan 8.310 nan 0.000 0.567 167 D N 1.445 121.859 120.400 0.023 0.000 2.117 167 D HA 0.083 4.724 4.640 0.001 0.000 0.198 167 D C 2.120 178.402 176.300 -0.029 0.000 0.982 167 D CA 1.617 55.623 54.000 0.009 0.000 0.828 167 D CB -1.021 39.789 40.800 0.016 0.000 0.967 167 D HN 0.728 nan 8.370 nan 0.000 0.464 168 G N 0.749 109.524 108.800 -0.042 0.000 2.433 168 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 168 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 168 G C 1.376 176.188 174.900 -0.146 0.000 1.186 168 G CA 0.815 45.864 45.100 -0.084 0.000 0.779 168 G HN 0.113 nan 8.290 nan 0.000 0.543 169 D N 0.701 121.019 120.400 -0.138 0.000 2.160 169 D HA -0.152 4.488 4.640 0.001 0.000 0.189 169 D C 2.520 178.642 176.300 -0.298 0.000 1.003 169 D CA 0.918 54.781 54.000 -0.227 0.000 0.846 169 D CB -0.346 40.359 40.800 -0.159 0.000 0.949 169 D HN 0.343 nan 8.370 nan 0.000 0.446 170 I N 0.808 121.242 120.570 -0.228 0.000 2.091 170 I HA -0.394 3.776 4.170 0.001 0.000 0.239 170 I C 3.074 179.069 176.117 -0.202 0.000 1.061 170 I CA 2.235 63.352 61.300 -0.305 0.000 1.317 170 I CB -0.741 37.181 38.000 -0.130 0.000 1.031 170 I HN 0.103 nan 8.210 nan 0.000 0.401 171 Q N 0.572 120.298 119.800 -0.124 0.000 2.133 171 Q HA -0.315 4.025 4.340 0.001 0.000 0.208 171 Q C 1.866 177.778 176.000 -0.147 0.000 0.991 171 Q CA 2.398 58.147 55.803 -0.090 0.000 0.867 171 Q CB -1.286 27.408 28.738 -0.073 0.000 0.911 171 Q HN 0.576 nan 8.270 nan 0.000 0.417 172 N N -0.007 118.531 118.700 -0.269 0.000 2.106 172 N HA -0.014 4.727 4.740 0.001 0.000 0.188 172 N C 1.856 177.226 175.510 -0.233 0.000 1.029 172 N CA 1.390 54.203 53.050 -0.394 0.000 0.848 172 N CB -0.298 37.782 38.487 -0.678 0.000 1.007 172 N HN 0.521 nan 8.380 nan 0.000 0.423 173 L N 0.682 121.751 121.223 -0.257 0.000 2.012 173 L HA -0.132 4.209 4.340 0.001 0.000 0.210 173 L C 2.212 178.956 176.870 -0.210 0.000 1.073 173 L CA 0.939 55.645 54.840 -0.223 0.000 0.748 173 L CB -0.421 41.494 42.059 -0.240 0.000 0.891 173 L HN 0.143 nan 8.230 nan 0.000 0.431 174 L N -0.450 120.729 121.223 -0.073 0.000 2.131 174 L HA -0.223 4.118 4.340 0.001 0.000 0.210 174 L C 3.080 179.878 176.870 -0.119 0.000 1.092 174 L CA 1.532 56.376 54.840 0.007 0.000 0.759 174 L CB -0.783 41.343 42.059 0.113 0.000 0.903 174 L HN 0.419 nan 8.230 nan 0.000 0.435 175 E N 0.659 120.780 120.200 -0.132 0.000 2.112 175 E HA -0.192 4.158 4.350 0.001 0.000 0.190 175 E C 1.994 178.380 176.600 -0.356 0.000 0.979 175 E CA 1.291 57.628 56.400 -0.104 0.000 0.814 175 E CB -0.559 29.187 29.700 0.076 0.000 0.762 175 E HN 0.650 nan 8.360 nan 0.000 0.460 176 M N -1.881 117.320 119.600 -0.666 0.000 2.506 176 M HA 0.559 5.039 4.480 0.001 0.000 0.260 176 M C 1.641 177.469 176.300 -0.786 0.000 1.104 176 M CA 0.860 55.437 55.300 -1.206 0.000 1.112 176 M CB -0.250 31.465 32.600 -1.474 0.000 1.401 176 M HN 0.616 nan 8.290 nan 0.000 0.473 177 A N 3.085 125.324 122.820 -0.968 0.000 2.103 177 A HA -0.172 4.148 4.320 0.001 0.000 0.269 177 A C 0.843 177.308 177.584 -1.865 0.000 1.346 177 A CA 1.038 52.088 52.037 -1.644 0.000 0.755 177 A CB -2.483 15.893 19.000 -1.040 0.000 1.146 177 A HN 0.973 nan 8.150 nan 0.000 0.330 178 W N 0.348 120.357 121.300 -2.152 0.000 2.387 178 W HA -0.148 4.512 4.660 0.000 0.000 0.272 178 W C 1.278 177.003 176.519 -1.324 0.000 1.224 178 W CA 1.379 57.117 57.345 -2.678 0.000 1.210 178 W CB -1.242 26.814 29.460 -2.340 0.000 1.125 178 W HN 1.023 nan 8.180 nan 0.000 0.572 179 W N 1.436 121.853 121.300 -1.471 0.000 2.721 179 W HA 0.074 4.734 4.660 0.000 0.000 0.245 179 W C 0.697 176.986 176.519 -0.383 0.000 1.276 179 W CA 0.883 57.572 57.345 -1.094 0.000 1.342 179 W CB -1.255 27.502 29.460 -1.171 0.000 1.135 179 W HN -0.219 nan 8.180 nan 0.000 0.654 180 D N -1.278 118.922 120.400 -0.333 0.000 2.433 180 D HA 0.007 4.647 4.640 0.001 0.000 0.211 180 D C 0.140 176.574 176.300 0.223 0.000 1.114 180 D CA -0.100 53.907 54.000 0.011 0.000 0.837 180 D CB -0.262 40.510 40.800 -0.048 0.000 0.984 180 D HN -0.062 nan 8.370 nan 0.000 0.505 181 W N 2.680 123.991 121.300 0.018 0.000 2.193 181 W HA 0.202 4.862 4.660 0.001 0.000 0.338 181 W C -1.820 174.784 176.519 0.141 0.000 1.310 181 W CA -2.410 54.986 57.345 0.086 0.000 1.243 181 W CB -0.745 28.784 29.460 0.115 0.000 1.165 181 W HN -0.085 nan 8.180 nan 0.000 0.566 182 P HA -0.093 nan 4.420 nan 0.000 0.268 182 P C 1.021 178.474 177.300 0.256 0.000 1.205 182 P CA -0.239 62.997 63.100 0.226 0.000 0.771 182 P CB 0.576 32.353 31.700 0.129 0.000 0.858 183 L N 4.165 125.537 121.223 0.250 0.000 2.051 183 L HA -0.283 4.058 4.340 0.001 0.000 0.214 183 L C 2.271 179.252 176.870 0.184 0.000 1.076 183 L CA 2.535 57.522 54.840 0.245 0.000 0.758 183 L CB -1.637 40.561 42.059 0.232 0.000 0.890 183 L HN 0.497 nan 8.230 nan 0.000 0.433 184 A N -1.060 121.842 122.820 0.136 0.000 1.948 184 A HA -0.260 4.061 4.320 0.001 0.000 0.220 184 A C 1.929 179.564 177.584 0.086 0.000 1.177 184 A CA 2.145 54.237 52.037 0.092 0.000 0.636 184 A CB -0.786 18.249 19.000 0.059 0.000 0.815 184 A HN 0.564 nan 8.150 nan 0.000 0.449 185 D N -0.465 119.991 120.400 0.095 0.000 2.194 185 D HA 0.012 4.652 4.640 0.001 0.000 0.204 185 D C 1.769 178.196 176.300 0.211 0.000 0.964 185 D CA 0.636 54.671 54.000 0.058 0.000 0.846 185 D CB -0.263 40.471 40.800 -0.111 0.000 0.962 185 D HN 0.515 nan 8.370 nan 0.000 0.490 186 I N 0.891 121.650 120.570 0.315 0.000 2.252 186 I HA -0.223 3.947 4.170 0.001 0.000 0.245 186 I C 2.409 178.616 176.117 0.150 0.000 1.102 186 I CA 1.108 62.606 61.300 0.331 0.000 1.385 186 I CB -0.118 38.063 38.000 0.302 0.000 1.064 186 I HN 0.027 nan 8.210 nan 0.000 0.414 187 E N 1.502 121.773 120.200 0.117 0.000 2.106 187 E HA -0.218 4.132 4.350 0.001 0.000 0.192 187 E C 2.228 178.855 176.600 0.045 0.000 0.984 187 E CA 1.238 57.674 56.400 0.061 0.000 0.806 187 E CB -0.020 29.717 29.700 0.062 0.000 0.750 187 E HN 0.440 nan 8.360 nan 0.000 0.458 188 A N 1.491 124.355 122.820 0.074 0.000 1.851 188 A HA -0.107 4.214 4.320 0.001 0.000 0.216 188 A C 2.410 180.016 177.584 0.036 0.000 1.195 188 A CA 2.026 54.109 52.037 0.077 0.000 0.622 188 A CB -0.992 18.076 19.000 0.113 0.000 0.831 188 A HN 0.430 nan 8.150 nan 0.000 0.444 189 A N -1.870 120.992 122.820 0.071 0.000 2.235 189 A HA 0.193 4.514 4.320 0.001 0.000 0.208 189 A C 1.807 179.298 177.584 -0.156 0.000 1.172 189 A CA 1.410 53.349 52.037 -0.163 0.000 0.786 189 A CB -0.540 18.556 19.000 0.160 0.000 0.804 189 A HN 0.483 nan 8.150 nan 0.000 0.479 190 M N 1.056 120.602 119.600 -0.090 0.000 2.113 190 M HA -0.140 4.340 4.480 0.001 0.000 0.255 190 M C -0.955 175.258 176.300 -0.144 0.000 1.073 190 M CA 2.010 57.238 55.300 -0.120 0.000 1.091 190 M CB -1.471 31.086 32.600 -0.072 0.000 1.309 190 M HN 0.159 nan 8.290 nan 0.000 0.407 191 P HA -0.152 nan 4.420 nan 0.000 0.217 191 P C 1.666 178.884 177.300 -0.137 0.000 1.148 191 P CA 1.276 64.305 63.100 -0.119 0.000 0.828 191 P CB -0.186 31.451 31.700 -0.106 0.000 0.783 192 L N -2.016 119.095 121.223 -0.187 0.000 2.477 192 L HA 0.066 4.406 4.340 0.001 0.000 0.220 192 L C 1.950 178.707 176.870 -0.188 0.000 1.106 192 L CA 0.408 55.145 54.840 -0.172 0.000 0.851 192 L CB -0.345 41.594 42.059 -0.199 0.000 0.994 192 L HN -0.021 nan 8.230 nan 0.000 0.462 193 L N -1.014 120.061 121.223 -0.248 0.000 2.552 193 L HA -0.104 4.236 4.340 0.001 0.000 0.227 193 L C 1.241 177.965 176.870 -0.244 0.000 1.146 193 L CA 0.170 54.796 54.840 -0.357 0.000 0.858 193 L CB -0.128 41.605 42.059 -0.544 0.000 0.969 193 L HN 0.317 nan 8.230 nan 0.000 0.451 194 C N -0.028 119.175 119.300 -0.162 0.000 2.470 194 C HA 0.297 4.758 4.460 0.001 0.000 0.311 194 C C 1.113 176.067 174.990 -0.060 0.000 1.387 194 C CA -0.409 58.547 59.018 -0.103 0.000 1.783 194 C CB -1.500 26.186 27.740 -0.090 0.000 2.416 194 C HN 0.492 nan 8.230 nan 0.000 0.558 195 T N -3.501 111.021 114.554 -0.053 0.000 2.696 195 T HA 0.605 4.955 4.350 0.001 0.000 0.291 195 T C 0.571 175.287 174.700 0.027 0.000 1.095 195 T CA 0.162 62.254 62.100 -0.013 0.000 1.026 195 T CB 1.465 70.317 68.868 -0.028 0.000 1.390 195 T HN 0.044 nan 8.240 nan 0.000 0.513 196 G N -0.752 108.086 108.800 0.063 0.000 3.575 196 G HA2 0.204 4.165 3.960 0.001 0.000 0.273 196 G HA3 0.204 4.165 3.960 0.001 0.000 0.273 196 G C 0.108 175.030 174.900 0.036 0.000 1.053 196 G CA -0.229 44.958 45.100 0.145 0.000 0.803 196 G HN 0.712 nan 8.290 nan 0.000 0.528 197 D N 1.888 122.277 120.400 -0.017 0.000 2.934 197 D HA 0.073 4.713 4.640 0.001 0.000 0.237 197 D C 1.885 178.138 176.300 -0.078 0.000 1.158 197 D CA -0.509 53.470 54.000 -0.035 0.000 0.971 197 D CB -0.016 40.775 40.800 -0.016 0.000 1.123 197 D HN 0.007 nan 8.370 nan 0.000 0.467 198 I N 1.540 122.003 120.570 -0.178 0.000 2.113 198 I HA -0.265 3.905 4.170 0.001 0.000 0.242 198 I C -0.574 175.501 176.117 -0.070 0.000 1.057 198 I CA 1.364 62.525 61.300 -0.233 0.000 1.314 198 I CB -2.418 35.317 38.000 -0.442 0.000 1.022 198 I HN 0.247 nan 8.210 nan 0.000 0.408 199 P HA -0.146 nan 4.420 nan 0.000 0.216 199 P C 1.735 179.106 177.300 0.118 0.000 1.153 199 P CA 2.289 65.412 63.100 0.039 0.000 0.858 199 P CB -0.056 31.651 31.700 0.011 0.000 0.789 200 A N -0.577 122.284 122.820 0.069 0.000 1.845 200 A HA -0.194 4.126 4.320 0.001 0.000 0.215 200 A C 2.160 179.826 177.584 0.137 0.000 1.195 200 A CA 1.576 53.662 52.037 0.082 0.000 0.616 200 A CB -1.740 17.280 19.000 0.034 0.000 0.832 200 A HN 0.127 nan 8.150 nan 0.000 0.443 201 L N -1.520 119.769 121.223 0.109 0.000 2.021 201 L HA -0.236 4.104 4.340 0.001 0.000 0.215 201 L C 2.318 179.393 176.870 0.341 0.000 1.074 201 L CA 2.508 57.453 54.840 0.175 0.000 0.760 201 L CB -1.111 40.987 42.059 0.065 0.000 0.889 201 L HN 0.539 nan 8.230 nan 0.000 0.433 202 Y N -0.337 120.060 120.300 0.161 0.000 2.193 202 Y HA -0.309 4.241 4.550 0.001 0.000 0.285 202 Y C 2.563 178.644 175.900 0.302 0.000 1.166 202 Y CA 2.017 60.271 58.100 0.256 0.000 1.181 202 Y CB -0.112 38.434 38.460 0.143 0.000 0.976 202 Y HN 0.368 nan 8.280 nan 0.000 0.520 203 Q N -1.158 118.780 119.800 0.231 0.000 2.020 203 Q HA -0.208 4.133 4.340 0.001 0.000 0.198 203 Q C 2.279 178.305 176.000 0.044 0.000 0.974 203 Q CA 1.960 57.812 55.803 0.081 0.000 0.829 203 Q CB -1.088 27.708 28.738 0.097 0.000 0.894 203 Q HN 0.744 nan 8.270 nan 0.000 0.433 204 H N -0.539 118.557 119.070 0.044 0.000 2.426 204 H HA -0.200 4.356 4.556 0.001 0.000 0.298 204 H C 1.710 177.033 175.328 -0.007 0.000 1.107 204 H CA 2.160 58.215 56.048 0.012 0.000 1.298 204 H CB -0.241 29.547 29.762 0.043 0.000 1.377 204 H HN 0.320 nan 8.280 nan 0.000 0.519 205 W N 1.699 122.901 121.300 -0.163 0.000 2.423 205 W HA -0.079 4.581 4.660 0.000 0.000 0.321 205 W C 2.783 179.087 176.519 -0.359 0.000 1.180 205 W CA 2.822 59.987 57.345 -0.300 0.000 1.322 205 W CB -1.115 28.304 29.460 -0.069 0.000 1.174 205 W HN 0.213 nan 8.180 nan 0.000 0.470 206 K N 0.586 120.617 120.400 -0.615 0.000 2.107 206 K HA -0.324 3.996 4.320 0.001 0.000 0.211 206 K C 1.746 178.005 176.600 -0.569 0.000 1.049 206 K CA 2.682 58.491 56.287 -0.797 0.000 0.927 206 K CB -1.471 30.710 32.500 -0.532 0.000 0.714 206 K HN 0.619 nan 8.250 nan 0.000 0.452 207 Q N -0.025 119.531 119.800 -0.406 0.000 1.967 207 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 207 Q C 2.347 178.126 176.000 -0.369 0.000 0.985 207 Q CA 2.150 57.760 55.803 -0.323 0.000 0.839 207 Q CB -0.264 28.328 28.738 -0.243 0.000 0.906 207 Q HN 0.631 nan 8.270 nan 0.000 0.423 208 R N -0.614 119.613 120.500 -0.455 0.000 2.117 208 R HA -0.265 4.075 4.340 0.001 0.000 0.243 208 R C 2.547 178.606 176.300 -0.402 0.000 1.143 208 R CA 2.293 58.137 56.100 -0.427 0.000 0.968 208 R CB -0.602 29.381 30.300 -0.530 0.000 0.863 208 R HN 0.577 nan 8.270 nan 0.000 0.444 209 Q N -0.203 119.277 119.800 -0.534 0.000 2.308 209 Q HA -0.025 4.316 4.340 0.001 0.000 0.209 209 Q C 0.925 176.723 176.000 -0.336 0.000 0.985 209 Q CA 1.620 57.125 55.803 -0.496 0.000 0.881 209 Q CB -0.483 27.808 28.738 -0.745 0.000 0.917 209 Q HN 0.634 nan 8.270 nan 0.000 0.443 210 A N 0.000 122.637 122.820 -0.305 0.000 2.254 210 A HA 0.000 4.320 4.320 0.001 0.000 0.244 210 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 210 A CB 0.000 18.878 19.000 -0.203 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486