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 1spq_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIXXG KTKTPQQAQE VHEKLRGWLK SHVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.377 176.300 0.129 0.000 0.893 4 R CA 0.000 56.158 56.100 0.097 0.000 0.921 4 R CB 0.000 30.356 30.300 0.093 0.000 0.687 5 K N 3.185 123.670 120.400 0.141 0.000 2.379 5 K HA 0.133 4.454 4.320 0.002 0.000 0.284 5 K C -0.309 176.428 176.600 0.230 0.000 1.044 5 K CA -0.237 56.155 56.287 0.175 0.000 0.974 5 K CB 0.420 33.017 32.500 0.162 0.000 0.962 5 K HN 0.345 nan 8.250 nan 0.000 0.474 6 F N 5.008 124.997 119.950 0.065 0.000 2.607 6 F HA 0.071 4.600 4.527 0.003 0.000 0.374 6 F C -0.572 175.284 175.800 0.094 0.000 1.104 6 F CA 0.433 58.460 58.000 0.045 0.000 1.296 6 F CB 0.156 39.150 39.000 -0.009 0.000 1.085 6 F HN 0.444 nan 8.300 nan 0.000 0.584 7 F N 6.160 125.780 119.950 -0.551 0.000 2.518 7 F HA 0.619 5.148 4.527 0.002 0.000 0.323 7 F C -1.679 173.814 175.800 -0.511 0.000 1.129 7 F CA -0.868 56.895 58.000 -0.395 0.000 0.920 7 F CB 1.339 40.184 39.000 -0.259 0.000 1.160 7 F HN 0.107 nan 8.300 nan 0.000 0.440 8 V N 5.672 125.192 119.914 -0.657 0.000 2.447 8 V HA 0.638 4.759 4.120 0.002 0.000 0.292 8 V C 0.145 176.012 176.094 -0.378 0.000 1.021 8 V CA -0.626 61.467 62.300 -0.345 0.000 0.850 8 V CB 1.268 32.960 31.823 -0.218 0.000 1.005 8 V HN 0.982 nan 8.190 nan 0.000 0.426 9 G N 2.548 111.269 108.800 -0.132 0.000 2.389 9 G HA2 0.641 4.602 3.960 0.002 0.000 0.328 9 G HA3 0.641 4.602 3.960 0.002 0.000 0.328 9 G C -0.081 174.893 174.900 0.125 0.000 1.133 9 G CA -0.487 44.577 45.100 -0.059 0.000 0.891 9 G HN 0.979 nan 8.290 nan 0.000 0.485 10 G N 0.387 109.187 108.800 0.000 0.000 2.605 10 G HA2 0.379 4.340 3.960 0.002 0.000 0.304 10 G HA3 0.379 4.340 3.960 0.002 0.000 0.304 10 G C -0.703 174.003 174.900 -0.323 0.000 1.333 10 G CA -0.606 44.354 45.100 -0.233 0.000 0.973 10 G HN 0.527 nan 8.290 nan 0.000 0.507 11 N N 2.476 121.081 118.700 -0.159 0.000 2.469 11 N HA 0.134 4.876 4.740 0.002 0.000 0.239 11 N C 0.679 176.193 175.510 0.007 0.000 1.053 11 N CA -1.073 51.901 53.050 -0.128 0.000 0.937 11 N CB 0.488 38.951 38.487 -0.040 0.000 1.163 11 N HN 0.518 nan 8.380 nan 0.000 0.509 12 W N 3.616 124.851 121.300 -0.108 0.000 2.595 12 W HA 0.095 4.756 4.660 0.002 0.000 0.257 12 W C 1.051 177.528 176.519 -0.069 0.000 1.267 12 W CA -0.221 57.066 57.345 -0.096 0.000 1.300 12 W CB -0.670 28.748 29.460 -0.070 0.000 1.120 12 W HN 0.519 nan 8.180 nan 0.000 0.618 13 K N -1.278 119.186 120.400 0.107 0.000 2.009 13 K HA -0.333 3.989 4.320 0.002 0.000 0.262 13 K C 0.346 176.992 176.600 0.077 0.000 1.647 13 K CA 1.302 57.606 56.287 0.029 0.000 0.655 13 K CB -1.499 30.997 32.500 -0.007 0.000 0.797 13 K HN 0.003 nan 8.250 nan 0.000 0.855 14 M N 2.667 122.298 119.600 0.053 0.000 3.422 14 M HA 0.100 4.581 4.480 0.002 0.000 0.248 14 M C -1.083 175.257 176.300 0.067 0.000 1.433 14 M CA 0.150 55.489 55.300 0.065 0.000 1.592 14 M CB -0.407 32.222 32.600 0.047 0.000 1.078 14 M HN 0.279 nan 8.290 nan 0.000 0.578 15 N N 1.414 120.167 118.700 0.089 0.000 2.329 15 N HA 0.766 5.507 4.740 0.002 0.000 0.282 15 N C -0.815 174.711 175.510 0.026 0.000 1.198 15 N CA -0.164 52.909 53.050 0.039 0.000 0.790 15 N CB 2.297 40.783 38.487 -0.002 0.000 1.579 15 N HN 0.618 nan 8.380 nan 0.000 0.475 16 G N 1.063 109.838 108.800 -0.042 0.000 2.587 16 G HA2 0.021 3.983 3.960 0.002 0.000 0.686 16 G HA3 0.021 3.983 3.960 0.002 0.000 0.686 16 G C -1.722 173.092 174.900 -0.143 0.000 1.236 16 G CA -0.694 44.314 45.100 -0.154 0.000 0.820 16 G HN 0.784 nan 8.290 nan 0.000 0.645 17 D N -0.651 119.576 120.400 -0.289 0.000 2.714 17 D HA 0.576 5.217 4.640 0.002 0.000 0.278 17 D C 1.206 177.142 176.300 -0.607 0.000 1.102 17 D CA -0.842 52.949 54.000 -0.348 0.000 1.108 17 D CB 0.752 41.480 40.800 -0.120 0.000 1.444 17 D HN 0.481 nan 8.370 nan 0.000 0.568 18 K N -0.494 119.572 120.400 -0.558 0.000 2.063 18 K HA -0.168 4.153 4.320 0.002 0.000 0.208 18 K C 1.801 178.190 176.600 -0.351 0.000 1.048 18 K CA 1.414 57.297 56.287 -0.674 0.000 0.928 18 K CB -0.025 32.146 32.500 -0.547 0.000 0.713 18 K HN 0.379 nan 8.250 nan 0.000 0.442 19 K N 0.571 120.840 120.400 -0.217 0.000 1.978 19 K HA -0.183 4.138 4.320 0.002 0.000 0.214 19 K C 2.226 178.752 176.600 -0.122 0.000 1.049 19 K CA 2.190 58.403 56.287 -0.124 0.000 0.939 19 K CB -0.185 32.255 32.500 -0.099 0.000 0.721 19 K HN 0.190 nan 8.250 nan 0.000 0.441 20 S N 0.890 116.490 115.700 -0.167 0.000 2.368 20 S HA -0.129 4.342 4.470 0.002 0.000 0.224 20 S C 2.142 176.611 174.600 -0.218 0.000 1.029 20 S CA 1.164 59.260 58.200 -0.173 0.000 0.988 20 S CB -0.679 62.411 63.200 -0.182 0.000 0.838 20 S HN 0.351 nan 8.310 nan 0.000 0.462 21 L N 1.495 122.547 121.223 -0.285 0.000 2.141 21 L HA 0.056 4.398 4.340 0.002 0.000 0.209 21 L C 3.025 179.868 176.870 -0.045 0.000 1.094 21 L CA 1.025 55.679 54.840 -0.309 0.000 0.763 21 L CB -1.308 40.540 42.059 -0.352 0.000 0.908 21 L HN 0.537 nan 8.230 nan 0.000 0.437 22 G N -0.060 108.811 108.800 0.117 0.000 2.440 22 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 22 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 22 G C 1.437 176.370 174.900 0.055 0.000 1.154 22 G CA 0.699 45.906 45.100 0.178 0.000 0.767 22 G HN 0.414 nan 8.290 nan 0.000 0.552 23 E N -0.262 119.937 120.200 -0.001 0.000 2.072 23 E HA 0.002 4.354 4.350 0.002 0.000 0.191 23 E C 2.423 179.038 176.600 0.025 0.000 0.985 23 E CA 0.406 56.811 56.400 0.008 0.000 0.801 23 E CB -0.203 29.479 29.700 -0.030 0.000 0.750 23 E HN 0.381 nan 8.360 nan 0.000 0.452 24 L N 0.967 122.155 121.223 -0.058 0.000 2.012 24 L HA -0.233 4.109 4.340 0.002 0.000 0.210 24 L C 2.271 179.153 176.870 0.020 0.000 1.073 24 L CA 1.322 56.116 54.840 -0.076 0.000 0.748 24 L CB -0.120 41.774 42.059 -0.275 0.000 0.891 24 L HN 0.181 nan 8.230 nan 0.000 0.431 25 I N -1.107 119.486 120.570 0.039 0.000 2.286 25 I HA -0.339 3.832 4.170 0.002 0.000 0.248 25 I C 2.450 178.625 176.117 0.098 0.000 1.115 25 I CA 1.278 62.636 61.300 0.096 0.000 1.392 25 I CB -0.381 37.661 38.000 0.070 0.000 1.065 25 I HN 0.378 nan 8.210 nan 0.000 0.418 26 H N 0.772 119.845 119.070 0.005 0.000 2.321 26 H HA -0.162 4.396 4.556 0.002 0.000 0.300 26 H C 2.264 177.602 175.328 0.016 0.000 1.087 26 H CA 2.290 58.341 56.048 0.006 0.000 1.319 26 H CB -0.234 29.527 29.762 -0.000 0.000 1.379 26 H HN 0.116 nan 8.280 nan 0.000 0.501 27 T N 0.796 115.364 114.554 0.024 0.000 2.684 27 T HA -0.152 4.200 4.350 0.002 0.000 0.267 27 T C 2.244 176.930 174.700 -0.023 0.000 1.036 27 T CA 1.582 63.670 62.100 -0.020 0.000 1.148 27 T CB -0.354 68.536 68.868 0.037 0.000 0.863 27 T HN 0.235 nan 8.240 nan 0.000 0.436 28 L N 0.976 122.219 121.223 0.034 0.000 2.056 28 L HA -0.092 4.249 4.340 0.002 0.000 0.207 28 L C 2.553 179.426 176.870 0.005 0.000 1.078 28 L CA 0.923 55.798 54.840 0.058 0.000 0.749 28 L CB -0.596 41.548 42.059 0.142 0.000 0.901 28 L HN 0.191 nan 8.230 nan 0.000 0.433 29 N N 0.404 119.090 118.700 -0.024 0.000 2.205 29 N HA -0.129 4.612 4.740 0.002 0.000 0.186 29 N C 1.715 177.175 175.510 -0.084 0.000 1.015 29 N CA 1.550 54.572 53.050 -0.047 0.000 0.862 29 N CB -0.408 38.049 38.487 -0.050 0.000 0.986 29 N HN 0.359 nan 8.380 nan 0.000 0.429 30 G N -0.913 107.801 108.800 -0.144 0.000 2.939 30 G HA2 0.358 4.319 3.960 0.002 0.000 0.210 30 G HA3 0.358 4.319 3.960 0.002 0.000 0.210 30 G C 0.390 175.246 174.900 -0.073 0.000 1.160 30 G CA 0.312 45.330 45.100 -0.137 0.000 0.770 30 G HN 0.428 nan 8.290 nan 0.000 0.543 31 A N 0.296 123.086 122.820 -0.049 0.000 2.287 31 A HA 0.602 4.923 4.320 0.002 0.000 0.273 31 A C 0.184 177.758 177.584 -0.017 0.000 1.091 31 A CA -0.483 51.538 52.037 -0.026 0.000 0.817 31 A CB 0.529 19.520 19.000 -0.015 0.000 1.069 31 A HN 0.200 nan 8.150 nan 0.000 0.492 32 K N 1.375 121.770 120.400 -0.008 0.000 2.250 32 K HA 0.371 4.693 4.320 0.002 0.000 0.285 32 K C -1.197 175.406 176.600 0.004 0.000 1.097 32 K CA 0.336 56.625 56.287 0.004 0.000 0.913 32 K CB 0.189 32.697 32.500 0.014 0.000 1.179 32 K HN 0.484 nan 8.250 nan 0.000 0.462 33 L N 1.861 123.084 121.223 -0.000 0.000 2.322 33 L HA 0.227 4.568 4.340 0.002 0.000 0.281 33 L C 0.566 177.444 176.870 0.014 0.000 1.014 33 L CA -0.781 54.050 54.840 -0.015 0.000 0.815 33 L CB 1.790 43.830 42.059 -0.031 0.000 1.247 33 L HN 0.520 nan 8.230 nan 0.000 0.421 34 S N 1.675 117.383 115.700 0.013 0.000 2.563 34 S HA 0.090 4.561 4.470 0.002 0.000 0.294 34 S C 1.231 175.866 174.600 0.059 0.000 1.279 34 S CA 0.195 58.441 58.200 0.078 0.000 1.069 34 S CB 1.054 64.247 63.200 -0.011 0.000 0.828 34 S HN 0.735 nan 8.310 nan 0.000 0.497 35 A N 4.061 126.927 122.820 0.076 0.000 2.121 35 A HA -0.005 4.316 4.320 0.002 0.000 0.218 35 A C 1.434 179.056 177.584 0.065 0.000 1.154 35 A CA 1.204 53.275 52.037 0.057 0.000 0.679 35 A CB -0.230 18.800 19.000 0.049 0.000 0.795 35 A HN 0.829 nan 8.150 nan 0.000 0.458 36 D N -0.295 120.155 120.400 0.083 0.000 2.328 36 D HA 0.095 4.736 4.640 0.002 0.000 0.221 36 D C -0.298 176.078 176.300 0.125 0.000 1.072 36 D CA 0.530 54.586 54.000 0.094 0.000 0.850 36 D CB 0.239 41.095 40.800 0.093 0.000 0.922 36 D HN 0.199 nan 8.370 nan 0.000 0.516 37 T N 0.524 115.140 114.554 0.102 0.000 2.779 37 T HA 0.195 4.546 4.350 0.002 0.000 0.280 37 T C -0.039 174.667 174.700 0.010 0.000 0.987 37 T CA -0.622 61.547 62.100 0.115 0.000 0.966 37 T CB 2.293 71.226 68.868 0.109 0.000 0.933 37 T HN -0.066 nan 8.240 nan 0.000 0.442 38 E N 3.280 123.463 120.200 -0.029 0.000 2.129 38 E HA 0.359 4.711 4.350 0.002 0.000 0.283 38 E C -0.881 175.468 176.600 -0.418 0.000 1.080 38 E CA -0.440 55.883 56.400 -0.128 0.000 0.867 38 E CB 0.415 30.121 29.700 0.010 0.000 1.056 38 E HN 0.302 nan 8.360 nan 0.000 0.404 39 V N 5.080 124.804 119.914 -0.316 0.000 2.483 39 V HA 0.408 4.530 4.120 0.002 0.000 0.295 39 V C -0.286 175.601 176.094 -0.344 0.000 1.035 39 V CA -0.737 61.353 62.300 -0.350 0.000 0.896 39 V CB 1.708 33.426 31.823 -0.174 0.000 0.986 39 V HN 0.465 nan 8.190 nan 0.000 0.447 40 V N 3.149 122.816 119.914 -0.410 0.000 2.686 40 V HA 0.404 4.525 4.120 0.002 0.000 0.306 40 V C -0.553 175.405 176.094 -0.227 0.000 1.065 40 V CA -0.498 61.599 62.300 -0.338 0.000 0.894 40 V CB 2.114 33.592 31.823 -0.575 0.000 1.004 40 V HN 0.972 nan 8.190 nan 0.000 0.424 41 C N 3.404 122.564 119.300 -0.233 0.000 2.303 41 C HA 0.744 5.206 4.460 0.002 0.000 0.326 41 C C 0.944 175.573 174.990 -0.602 0.000 1.285 41 C CA -0.679 58.066 59.018 -0.454 0.000 1.675 41 C CB 0.619 28.092 27.740 -0.446 0.000 2.289 41 C HN 1.083 nan 8.230 nan 0.000 0.512 42 G N 2.560 110.920 108.800 -0.733 0.000 2.504 42 G HA2 0.575 4.536 3.960 0.002 0.000 0.326 42 G HA3 0.575 4.536 3.960 0.002 0.000 0.326 42 G C -0.099 174.435 174.900 -0.611 0.000 1.073 42 G CA 0.042 44.831 45.100 -0.519 0.000 1.030 42 G HN 1.098 nan 8.290 nan 0.000 0.448 43 A N 4.566 127.145 122.820 -0.402 0.000 2.294 43 A HA 0.913 5.234 4.320 0.002 0.000 0.330 43 A C -2.370 175.283 177.584 0.116 0.000 1.133 43 A CA -1.612 50.395 52.037 -0.050 0.000 0.836 43 A CB 1.122 20.188 19.000 0.110 0.000 1.190 43 A HN 0.478 nan 8.150 nan 0.000 0.492 44 P HA 0.029 nan 4.420 nan 0.000 0.267 44 P C 1.005 178.361 177.300 0.093 0.000 1.200 44 P CA 0.536 63.732 63.100 0.160 0.000 0.772 44 P CB 0.659 32.497 31.700 0.231 0.000 0.855 45 S N 2.542 118.246 115.700 0.005 0.000 2.383 45 S HA -0.202 4.269 4.470 0.002 0.000 0.229 45 S C 1.830 176.405 174.600 -0.042 0.000 1.030 45 S CA 0.949 59.142 58.200 -0.012 0.000 1.002 45 S CB -1.286 61.893 63.200 -0.035 0.000 0.829 45 S HN 0.498 nan 8.310 nan 0.000 0.467 46 I N -0.359 120.115 120.570 -0.160 0.000 2.756 46 I HA -0.088 4.083 4.170 0.002 0.000 0.262 46 I C 0.712 176.632 176.117 -0.328 0.000 1.225 46 I CA 1.087 62.200 61.300 -0.312 0.000 1.472 46 I CB 0.037 37.733 38.000 -0.507 0.000 1.094 46 I HN 0.265 nan 8.210 nan 0.000 0.454 47 Y N -0.773 119.583 120.300 0.093 0.000 2.612 47 Y HA 0.252 4.804 4.550 0.003 0.000 0.250 47 Y C 1.501 177.549 175.900 0.248 0.000 1.175 47 Y CA -0.399 57.806 58.100 0.175 0.000 1.205 47 Y CB -0.246 38.337 38.460 0.204 0.000 1.201 47 Y HN 0.004 nan 8.280 nan 0.000 0.532 48 L N -0.242 121.135 121.223 0.256 0.000 2.027 48 L HA -0.189 4.152 4.340 0.002 0.000 0.206 48 L C 2.322 179.298 176.870 0.177 0.000 1.074 48 L CA 1.691 56.641 54.840 0.184 0.000 0.745 48 L CB -0.166 41.953 42.059 0.098 0.000 0.898 48 L HN 0.176 nan 8.230 nan 0.000 0.433 49 D N -0.056 120.447 120.400 0.173 0.000 2.084 49 D HA -0.266 4.376 4.640 0.002 0.000 0.194 49 D C 2.075 178.490 176.300 0.191 0.000 0.990 49 D CA 1.226 55.316 54.000 0.149 0.000 0.826 49 D CB -0.103 40.773 40.800 0.128 0.000 0.971 49 D HN 0.191 nan 8.370 nan 0.000 0.453 50 F N 1.507 121.531 119.950 0.124 0.000 2.063 50 F HA -0.286 4.243 4.527 0.002 0.000 0.298 50 F C 2.158 178.035 175.800 0.128 0.000 1.109 50 F CA 2.469 60.547 58.000 0.130 0.000 1.212 50 F CB -0.646 38.463 39.000 0.181 0.000 0.973 50 F HN 0.017 nan 8.300 nan 0.000 0.480 51 A N 0.078 122.974 122.820 0.126 0.000 1.902 51 A HA -0.199 4.122 4.320 0.002 0.000 0.217 51 A C 2.200 179.771 177.584 -0.022 0.000 1.181 51 A CA 1.817 53.879 52.037 0.042 0.000 0.623 51 A CB -0.779 18.370 19.000 0.249 0.000 0.818 51 A HN 0.437 nan 8.150 nan 0.000 0.443 52 R N 0.028 120.539 120.500 0.018 0.000 2.092 52 R HA -0.077 4.265 4.340 0.002 0.000 0.231 52 R C 2.175 178.463 176.300 -0.020 0.000 1.119 52 R CA 1.918 58.024 56.100 0.010 0.000 0.970 52 R CB -0.606 29.715 30.300 0.034 0.000 0.864 52 R HN 0.681 nan 8.270 nan 0.000 0.440 53 Q N -0.261 119.513 119.800 -0.043 0.000 2.124 53 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 53 Q C 1.433 177.371 176.000 -0.103 0.000 0.977 53 Q CA 1.457 57.225 55.803 -0.059 0.000 0.850 53 Q CB 0.065 28.775 28.738 -0.046 0.000 0.901 53 Q HN 0.158 nan 8.270 nan 0.000 0.429 54 K N -0.022 120.260 120.400 -0.197 0.000 2.284 54 K HA 0.140 4.462 4.320 0.002 0.000 0.198 54 K C 0.724 177.273 176.600 -0.084 0.000 1.048 54 K CA 0.212 56.382 56.287 -0.196 0.000 0.987 54 K CB 0.202 32.454 32.500 -0.413 0.000 0.800 54 K HN 0.162 nan 8.250 nan 0.000 0.486 55 L N 2.554 123.746 121.223 -0.051 0.000 2.397 55 L HA 0.067 4.409 4.340 0.002 0.000 0.271 55 L C 0.733 177.607 176.870 0.007 0.000 1.148 55 L CA -0.386 54.456 54.840 0.003 0.000 0.825 55 L CB 0.460 42.538 42.059 0.032 0.000 1.117 55 L HN 0.113 nan 8.230 nan 0.000 0.456 56 D N 1.958 122.367 120.400 0.014 0.000 2.571 56 D HA -0.075 4.567 4.640 0.002 0.000 0.231 56 D C 0.794 177.105 176.300 0.019 0.000 1.133 56 D CA 0.478 54.486 54.000 0.014 0.000 0.862 56 D CB 1.419 42.226 40.800 0.012 0.000 1.179 56 D HN 0.679 nan 8.370 nan 0.000 0.474 57 A N 4.728 127.560 122.820 0.019 0.000 2.070 57 A HA -0.185 4.136 4.320 0.002 0.000 0.220 57 A C 2.015 179.618 177.584 0.033 0.000 1.159 57 A CA 1.273 53.325 52.037 0.026 0.000 0.656 57 A CB -0.135 18.879 19.000 0.023 0.000 0.800 57 A HN 0.672 nan 8.150 nan 0.000 0.453 58 K N -0.730 119.687 120.400 0.028 0.000 2.283 58 K HA 0.101 4.423 4.320 0.002 0.000 0.202 58 K C -0.125 176.491 176.600 0.027 0.000 1.048 58 K CA 0.431 56.736 56.287 0.030 0.000 0.948 58 K CB -0.093 32.420 32.500 0.021 0.000 0.742 58 K HN 0.511 nan 8.250 nan 0.000 0.458 59 I N 0.874 121.457 120.570 0.023 0.000 2.353 59 I HA 0.138 4.309 4.170 0.002 0.000 0.293 59 I C 0.730 176.865 176.117 0.029 0.000 0.992 59 I CA -0.770 60.537 61.300 0.011 0.000 1.268 59 I CB 1.553 39.564 38.000 0.019 0.000 1.387 59 I HN 0.001 nan 8.210 nan 0.000 0.478 60 G N 5.017 113.830 108.800 0.022 0.000 2.537 60 G HA2 0.548 4.509 3.960 0.002 0.000 0.273 60 G HA3 0.548 4.509 3.960 0.002 0.000 0.273 60 G C -0.742 174.178 174.900 0.034 0.000 1.189 60 G CA -0.301 44.854 45.100 0.092 0.000 0.881 60 G HN 0.370 nan 8.290 nan 0.000 0.535 61 V N 0.098 120.071 119.914 0.099 0.000 2.656 61 V HA 0.731 4.853 4.120 0.002 0.000 0.307 61 V C 0.163 176.316 176.094 0.098 0.000 1.051 61 V CA -0.659 61.658 62.300 0.027 0.000 0.893 61 V CB 1.462 33.299 31.823 0.023 0.000 0.999 61 V HN 1.147 nan 8.190 nan 0.000 0.426 62 A N 3.319 126.142 122.820 0.006 0.000 2.355 62 A HA 0.940 5.261 4.320 0.002 0.000 0.317 62 A C 0.071 177.654 177.584 -0.002 0.000 1.094 62 A CA -0.249 51.827 52.037 0.066 0.000 0.764 62 A CB 1.482 20.513 19.000 0.051 0.000 1.230 62 A HN 1.367 nan 8.150 nan 0.000 0.448 63 A N 0.970 123.812 122.820 0.037 0.000 2.366 63 A HA 0.425 4.747 4.320 0.002 0.000 0.249 63 A C 0.649 178.234 177.584 0.001 0.000 1.084 63 A CA -0.039 52.007 52.037 0.014 0.000 0.794 63 A CB 0.106 19.122 19.000 0.026 0.000 1.034 63 A HN 0.887 nan 8.150 nan 0.000 0.491 64 Q N -0.379 119.410 119.800 -0.018 0.000 2.392 64 Q HA 0.104 4.445 4.340 0.002 0.000 0.203 64 Q C -0.334 175.654 176.000 -0.019 0.000 0.917 64 Q CA 0.283 56.066 55.803 -0.032 0.000 0.939 64 Q CB 0.234 28.938 28.738 -0.057 0.000 1.063 64 Q HN 0.730 nan 8.270 nan 0.000 0.516 65 N N -0.765 117.930 118.700 -0.008 0.000 3.521 65 N HA 0.230 4.972 4.740 0.002 0.000 0.228 65 N C -1.870 173.648 175.510 0.013 0.000 1.328 65 N CA -0.552 52.496 53.050 -0.002 0.000 0.907 65 N CB 1.180 39.647 38.487 -0.033 0.000 1.487 65 N HN 0.134 nan 8.380 nan 0.000 0.503 66 C N -0.588 118.731 119.300 0.032 0.000 3.314 66 C HA 0.757 5.218 4.460 0.002 0.000 0.344 66 C C -1.040 174.018 174.990 0.114 0.000 1.461 66 C CA -0.883 58.172 59.018 0.061 0.000 1.249 66 C CB 0.378 28.152 27.740 0.056 0.000 1.632 66 C HN 0.695 nan 8.230 nan 0.000 0.452 67 Y N 1.396 121.666 120.300 -0.050 0.000 2.612 67 Y HA 0.628 5.179 4.550 0.000 0.000 0.334 67 Y C 1.420 177.267 175.900 -0.088 0.000 1.227 67 Y CA -0.569 57.461 58.100 -0.116 0.000 1.356 67 Y CB 1.230 39.570 38.460 -0.201 0.000 1.534 67 Y HN 0.850 nan 8.280 nan 0.000 0.576 68 K N 0.234 120.170 120.400 -0.775 0.000 2.387 68 K HA 0.430 4.751 4.320 0.002 0.000 0.203 68 K C -1.033 175.037 176.600 -0.884 0.000 1.030 68 K CA 0.180 56.077 56.287 -0.650 0.000 1.099 68 K CB 0.027 32.111 32.500 -0.692 0.000 0.863 68 K HN 0.237 nan 8.250 nan 0.000 0.529 69 V N -3.332 116.171 119.914 -0.686 0.000 3.102 69 V HA 0.454 4.575 4.120 0.002 0.000 0.312 69 V C -2.434 173.590 176.094 -0.116 0.000 1.135 69 V CA -2.185 59.761 62.300 -0.590 0.000 1.022 69 V CB 1.830 33.509 31.823 -0.240 0.000 1.056 69 V HN -0.229 nan 8.190 nan 0.000 0.436 70 P HA 0.096 nan 4.420 nan 0.000 0.222 70 P C -0.174 177.206 177.300 0.133 0.000 1.153 70 P CA 1.062 64.269 63.100 0.179 0.000 0.798 70 P CB 0.046 31.841 31.700 0.159 0.000 0.796 71 K N -3.138 117.343 120.400 0.135 0.000 2.579 71 K HA 0.670 4.992 4.320 0.002 0.000 0.284 71 K C -0.587 176.148 176.600 0.226 0.000 0.990 71 K CA -0.853 55.526 56.287 0.153 0.000 0.880 71 K CB 1.357 33.915 32.500 0.097 0.000 1.488 71 K HN 0.039 nan 8.250 nan 0.000 0.425 72 G N -0.359 108.563 108.800 0.203 0.000 2.350 72 G HA2 0.339 4.301 3.960 0.002 0.000 0.282 72 G HA3 0.339 4.301 3.960 0.002 0.000 0.282 72 G C -1.507 173.335 174.900 -0.097 0.000 1.314 72 G CA -0.467 44.703 45.100 0.115 0.000 0.915 72 G HN 0.870 nan 8.290 nan 0.000 0.499 73 A N -0.082 122.416 122.820 -0.537 0.000 3.091 73 A HA 0.671 4.992 4.320 0.002 0.000 0.264 73 A C -0.584 176.426 177.584 -0.955 0.000 1.673 73 A CA -0.055 51.620 52.037 -0.602 0.000 1.362 73 A CB -1.185 17.530 19.000 -0.475 0.000 1.137 73 A HN 0.943 nan 8.150 nan 0.000 0.617 74 F N 0.255 120.149 119.950 -0.093 0.000 2.622 74 F HA 0.205 4.733 4.527 0.002 0.000 0.338 74 F C 0.683 176.386 175.800 -0.162 0.000 1.334 74 F CA -0.660 57.228 58.000 -0.186 0.000 1.179 74 F CB 0.471 39.258 39.000 -0.354 0.000 1.471 74 F HN 0.115 nan 8.300 nan 0.000 0.576 75 T N 1.287 115.815 114.554 -0.043 0.000 2.800 75 T HA 0.313 4.664 4.350 0.002 0.000 0.283 75 T C 1.203 175.877 174.700 -0.044 0.000 0.999 75 T CA 1.719 63.793 62.100 -0.043 0.000 1.176 75 T CB 0.315 69.151 68.868 -0.053 0.000 0.973 75 T HN 1.011 nan 8.240 nan 0.000 0.519 76 G N 2.910 111.683 108.800 -0.045 0.000 2.194 76 G HA2 -0.174 3.788 3.960 0.002 0.000 0.236 76 G HA3 -0.174 3.788 3.960 0.002 0.000 0.236 76 G C -0.020 174.836 174.900 -0.074 0.000 0.987 76 G CA -0.316 44.748 45.100 -0.061 0.000 0.635 76 G HN 0.623 nan 8.290 nan 0.000 0.520 77 E N 0.227 120.386 120.200 -0.067 0.000 2.232 77 E HA 0.744 5.096 4.350 0.002 0.000 0.264 77 E C 0.614 177.205 176.600 -0.015 0.000 0.973 77 E CA -0.354 56.001 56.400 -0.076 0.000 0.849 77 E CB 2.021 31.614 29.700 -0.179 0.000 1.198 77 E HN 0.820 nan 8.360 nan 0.000 0.407 78 I N -2.498 118.077 120.570 0.008 0.000 2.892 78 I HA 0.602 4.774 4.170 0.002 0.000 0.306 78 I C -0.169 175.995 176.117 0.080 0.000 1.078 78 I CA -0.896 60.428 61.300 0.039 0.000 1.032 78 I CB 2.240 40.252 38.000 0.020 0.000 1.229 78 I HN 0.398 nan 8.210 nan 0.000 0.435 79 S N 1.785 117.536 115.700 0.086 0.000 2.664 79 S HA 0.641 5.113 4.470 0.002 0.000 0.304 79 S C -2.238 172.404 174.600 0.070 0.000 1.099 79 S CA -1.427 56.840 58.200 0.112 0.000 1.003 79 S CB 1.688 64.972 63.200 0.140 0.000 1.092 79 S HN 0.563 nan 8.310 nan 0.000 0.525 80 P HA -0.053 nan 4.420 nan 0.000 0.216 80 P C 1.550 178.832 177.300 -0.030 0.000 1.150 80 P CA 1.936 65.020 63.100 -0.027 0.000 0.837 80 P CB -0.226 31.387 31.700 -0.144 0.000 0.786 81 A N -0.909 121.909 122.820 -0.003 0.000 1.908 81 A HA -0.222 4.100 4.320 0.002 0.000 0.218 81 A C 2.169 179.759 177.584 0.010 0.000 1.181 81 A CA 1.996 54.033 52.037 0.001 0.000 0.627 81 A CB -1.413 17.603 19.000 0.028 0.000 0.818 81 A HN 0.132 nan 8.150 nan 0.000 0.445 82 M N -0.953 118.661 119.600 0.024 0.000 2.132 82 M HA -0.058 4.424 4.480 0.002 0.000 0.263 82 M C 2.071 178.382 176.300 0.018 0.000 1.065 82 M CA 1.421 56.736 55.300 0.024 0.000 1.122 82 M CB -0.499 32.120 32.600 0.032 0.000 1.365 82 M HN 0.379 nan 8.290 nan 0.000 0.411 83 I N 0.117 120.695 120.570 0.014 0.000 2.252 83 I HA -0.277 3.894 4.170 0.002 0.000 0.245 83 I C 2.370 178.490 176.117 0.004 0.000 1.102 83 I CA 1.398 62.706 61.300 0.013 0.000 1.385 83 I CB -0.344 37.663 38.000 0.012 0.000 1.064 83 I HN 0.222 nan 8.210 nan 0.000 0.414 84 K N 0.375 120.768 120.400 -0.013 0.000 2.097 84 K HA -0.245 4.076 4.320 0.002 0.000 0.206 84 K C 1.760 178.356 176.600 -0.007 0.000 1.049 84 K CA 1.810 58.084 56.287 -0.021 0.000 0.933 84 K CB -0.189 32.287 32.500 -0.041 0.000 0.717 84 K HN 0.218 nan 8.250 nan 0.000 0.442 85 D N 0.874 121.274 120.400 0.001 0.000 2.149 85 D HA -0.159 4.482 4.640 0.002 0.000 0.198 85 D C 1.425 177.734 176.300 0.015 0.000 0.990 85 D CA 1.129 55.134 54.000 0.008 0.000 0.839 85 D CB 0.066 40.874 40.800 0.013 0.000 0.948 85 D HN 0.279 nan 8.370 nan 0.000 0.460 86 I N -3.539 117.044 120.570 0.022 0.000 3.684 86 I HA 0.454 4.626 4.170 0.002 0.000 0.304 86 I C 1.492 177.627 176.117 0.030 0.000 1.278 86 I CA 0.531 61.849 61.300 0.031 0.000 1.272 86 I CB 0.189 38.216 38.000 0.044 0.000 1.029 86 I HN 0.078 nan 8.210 nan 0.000 0.458 87 G N 0.370 109.183 108.800 0.021 0.000 2.144 87 G HA2 -0.066 3.895 3.960 0.002 0.000 0.218 87 G HA3 -0.066 3.895 3.960 0.002 0.000 0.218 87 G C 0.352 175.267 174.900 0.025 0.000 0.988 87 G CA -0.162 44.949 45.100 0.018 0.000 0.659 87 G HN 0.943 nan 8.290 nan 0.000 0.522 88 A N -0.225 122.613 122.820 0.030 0.000 2.316 88 A HA 0.899 5.220 4.320 0.002 0.000 0.284 88 A C 1.165 178.763 177.584 0.024 0.000 1.115 88 A CA 0.736 52.803 52.037 0.049 0.000 0.812 88 A CB 1.265 20.300 19.000 0.058 0.000 1.064 88 A HN 1.727 nan 8.150 nan 0.000 0.489 89 A N 0.870 123.719 122.820 0.047 0.000 2.431 89 A HA 0.472 4.793 4.320 0.002 0.000 0.239 89 A C -0.215 177.200 177.584 -0.283 0.000 1.230 89 A CA -0.117 51.851 52.037 -0.116 0.000 0.928 89 A CB 0.097 19.011 19.000 -0.144 0.000 1.006 89 A HN 0.758 nan 8.150 nan 0.000 0.520 90 W N -2.598 118.701 121.300 -0.002 0.000 2.962 90 W HA 0.610 5.272 4.660 0.002 0.000 0.341 90 W C -0.777 175.735 176.519 -0.011 0.000 1.155 90 W CA -0.713 56.635 57.345 0.004 0.000 1.165 90 W CB 1.815 31.299 29.460 0.039 0.000 1.435 90 W HN -0.039 nan 8.180 nan 0.000 0.546 91 V N 3.482 123.555 119.914 0.264 0.000 2.808 91 V HA 0.550 4.671 4.120 0.002 0.000 0.308 91 V C -0.956 175.228 176.094 0.151 0.000 1.099 91 V CA -1.077 61.313 62.300 0.150 0.000 0.920 91 V CB 1.673 33.537 31.823 0.068 0.000 1.014 91 V HN 0.475 nan 8.190 nan 0.000 0.425 92 I N 6.969 127.598 120.570 0.098 0.000 2.371 92 I HA 0.422 4.594 4.170 0.002 0.000 0.290 92 I C -0.465 175.691 176.117 0.064 0.000 1.028 92 I CA -0.016 61.333 61.300 0.082 0.000 1.345 92 I CB 0.982 39.020 38.000 0.064 0.000 1.407 92 I HN 0.396 nan 8.210 nan 0.000 0.501 93 L N 4.947 126.205 121.223 0.058 0.000 2.401 93 L HA 0.545 4.886 4.340 0.002 0.000 0.266 93 L C 0.756 177.645 176.870 0.032 0.000 0.991 93 L CA -0.696 54.167 54.840 0.038 0.000 0.818 93 L CB 1.975 44.043 42.059 0.016 0.000 1.321 93 L HN 0.834 nan 8.230 nan 0.000 0.413 94 G N 0.334 109.150 108.800 0.027 0.000 2.179 94 G HA2 -0.267 3.694 3.960 0.002 0.000 0.257 94 G HA3 -0.267 3.694 3.960 0.002 0.000 0.257 94 G C 0.303 175.206 174.900 0.003 0.000 1.010 94 G CA 0.139 45.242 45.100 0.004 0.000 0.736 94 G HN 0.794 nan 8.290 nan 0.000 0.513 95 H N 1.159 120.211 119.070 -0.029 0.000 2.972 95 H HA 0.209 4.767 4.556 0.002 0.000 0.343 95 H C 2.115 177.414 175.328 -0.049 0.000 1.054 95 H CA 1.130 57.161 56.048 -0.029 0.000 1.412 95 H CB 0.882 30.637 29.762 -0.010 0.000 1.385 95 H HN 0.399 nan 8.280 nan 0.000 0.600 96 S N 3.066 118.603 115.700 -0.271 0.000 2.387 96 S HA -0.210 4.261 4.470 0.002 0.000 0.230 96 S C 1.602 176.273 174.600 0.117 0.000 1.035 96 S CA 1.639 59.796 58.200 -0.071 0.000 1.014 96 S CB -0.132 63.051 63.200 -0.029 0.000 0.836 96 S HN 0.755 nan 8.310 nan 0.000 0.466 97 E N 0.751 121.183 120.200 0.386 0.000 2.150 97 E HA -0.006 4.345 4.350 0.002 0.000 0.193 97 E C 2.456 179.214 176.600 0.263 0.000 0.985 97 E CA 0.679 57.243 56.400 0.273 0.000 0.814 97 E CB 0.003 29.846 29.700 0.237 0.000 0.752 97 E HN 0.307 nan 8.360 nan 0.000 0.466 98 R N 0.665 121.308 120.500 0.238 0.000 2.073 98 R HA -0.042 4.299 4.340 0.002 0.000 0.234 98 R C 2.184 178.544 176.300 0.101 0.000 1.134 98 R CA 1.209 57.436 56.100 0.211 0.000 0.952 98 R CB -0.570 29.795 30.300 0.109 0.000 0.850 98 R HN 0.186 nan 8.270 nan 0.000 0.433 99 R N -0.566 119.880 120.500 -0.091 0.000 2.066 99 R HA -0.091 4.251 4.340 0.002 0.000 0.232 99 R C 1.925 178.071 176.300 -0.256 0.000 1.131 99 R CA 1.721 57.648 56.100 -0.288 0.000 0.955 99 R CB -0.245 29.660 30.300 -0.659 0.000 0.851 99 R HN 0.514 nan 8.270 nan 0.000 0.432 100 H N -1.511 117.587 119.070 0.047 0.000 2.604 100 H HA 0.120 4.678 4.556 0.002 0.000 0.273 100 H C 1.812 177.103 175.328 -0.063 0.000 0.971 100 H CA 0.165 56.212 56.048 -0.000 0.000 1.249 100 H CB 0.667 30.429 29.762 -0.001 0.000 1.449 100 H HN -0.088 nan 8.280 nan 0.000 0.512 101 V N -0.194 119.700 119.914 -0.034 0.000 2.500 101 V HA -0.091 4.030 4.120 0.002 0.000 0.243 101 V C 0.927 176.705 176.094 -0.526 0.000 1.039 101 V CA 1.373 63.469 62.300 -0.340 0.000 1.053 101 V CB -0.163 31.325 31.823 -0.557 0.000 0.695 101 V HN 0.287 nan 8.190 nan 0.000 0.463 102 F N 0.497 120.462 119.950 0.025 0.000 2.695 102 F HA 0.526 5.054 4.527 0.002 0.000 0.303 102 F C 1.756 177.563 175.800 0.012 0.000 1.091 102 F CA 0.468 58.477 58.000 0.014 0.000 1.300 102 F CB -0.027 38.977 39.000 0.007 0.000 1.071 102 F HN 0.237 nan 8.300 nan 0.000 0.578 103 G N 1.023 109.889 108.800 0.110 0.000 2.176 103 G HA2 -0.280 3.682 3.960 0.002 0.000 0.252 103 G HA3 -0.280 3.682 3.960 0.002 0.000 0.252 103 G C -0.055 174.884 174.900 0.065 0.000 1.024 103 G CA -0.311 44.833 45.100 0.073 0.000 0.755 103 G HN 0.400 nan 8.290 nan 0.000 0.507 104 E N 1.069 121.303 120.200 0.057 0.000 2.324 104 E HA 0.381 4.733 4.350 0.002 0.000 0.271 104 E C 1.011 177.616 176.600 0.008 0.000 1.028 104 E CA 0.423 56.846 56.400 0.038 0.000 0.890 104 E CB 0.822 30.544 29.700 0.037 0.000 1.004 104 E HN 0.569 nan 8.360 nan 0.000 0.431 105 S N 2.434 118.143 115.700 0.016 0.000 2.617 105 S HA 0.083 4.555 4.470 0.002 0.000 0.269 105 S C 0.745 175.344 174.600 -0.001 0.000 1.292 105 S CA -0.792 57.414 58.200 0.010 0.000 1.010 105 S CB 1.314 64.524 63.200 0.017 0.000 0.944 105 S HN 0.437 nan 8.310 nan 0.000 0.536 106 D N 0.795 121.195 120.400 0.000 0.000 2.158 106 D HA -0.182 4.460 4.640 0.002 0.000 0.197 106 D C 1.701 177.997 176.300 -0.008 0.000 0.995 106 D CA 1.721 55.719 54.000 -0.004 0.000 0.846 106 D CB -0.118 40.684 40.800 0.005 0.000 0.941 106 D HN 0.891 nan 8.370 nan 0.000 0.456 107 E N 0.415 120.612 120.200 -0.005 0.000 2.077 107 E HA -0.183 4.168 4.350 0.002 0.000 0.193 107 E C 2.266 178.848 176.600 -0.031 0.000 0.989 107 E CA 0.507 56.900 56.400 -0.013 0.000 0.800 107 E CB -0.043 29.653 29.700 -0.007 0.000 0.746 107 E HN 0.088 nan 8.360 nan 0.000 0.452 108 L N 1.022 122.227 121.223 -0.029 0.000 2.056 108 L HA -0.100 4.241 4.340 0.002 0.000 0.207 108 L C 2.163 178.997 176.870 -0.061 0.000 1.078 108 L CA 1.500 56.309 54.840 -0.052 0.000 0.749 108 L CB -0.358 41.689 42.059 -0.020 0.000 0.901 108 L HN 0.231 nan 8.230 nan 0.000 0.433 109 I N -0.378 120.170 120.570 -0.036 0.000 2.226 109 I HA -0.235 3.937 4.170 0.002 0.000 0.245 109 I C 2.460 178.551 176.117 -0.044 0.000 1.100 109 I CA 1.379 62.658 61.300 -0.034 0.000 1.374 109 I CB -1.049 36.937 38.000 -0.023 0.000 1.057 109 I HN 0.432 nan 8.210 nan 0.000 0.413 110 G N -0.147 108.628 108.800 -0.040 0.000 2.418 110 G HA2 -0.255 3.707 3.960 0.002 0.000 0.217 110 G HA3 -0.255 3.707 3.960 0.002 0.000 0.217 110 G C 1.559 176.425 174.900 -0.056 0.000 1.158 110 G CA 0.452 45.527 45.100 -0.042 0.000 0.771 110 G HN 0.396 nan 8.290 nan 0.000 0.545 111 Q N 0.086 119.843 119.800 -0.072 0.000 2.135 111 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 111 Q C 2.600 178.538 176.000 -0.103 0.000 0.981 111 Q CA 1.364 57.107 55.803 -0.100 0.000 0.856 111 Q CB -0.122 28.529 28.738 -0.145 0.000 0.902 111 Q HN 0.431 nan 8.270 nan 0.000 0.425 112 K N -0.083 120.254 120.400 -0.105 0.000 2.057 112 K HA -0.118 4.203 4.320 0.002 0.000 0.207 112 K C 2.106 178.685 176.600 -0.036 0.000 1.049 112 K CA 1.287 57.530 56.287 -0.075 0.000 0.931 112 K CB -0.117 32.343 32.500 -0.067 0.000 0.714 112 K HN 0.017 nan 8.250 nan 0.000 0.440 113 V N 1.492 121.374 119.914 -0.053 0.000 2.287 113 V HA -0.288 3.833 4.120 0.002 0.000 0.248 113 V C 2.361 178.405 176.094 -0.083 0.000 1.053 113 V CA 2.131 64.387 62.300 -0.073 0.000 1.027 113 V CB -0.693 31.077 31.823 -0.090 0.000 0.646 113 V HN 0.385 nan 8.190 nan 0.000 0.447 114 A N -0.795 121.986 122.820 -0.065 0.000 1.933 114 A HA -0.302 4.019 4.320 0.002 0.000 0.218 114 A C 2.114 179.684 177.584 -0.024 0.000 1.175 114 A CA 2.364 54.367 52.037 -0.057 0.000 0.628 114 A CB -0.781 18.194 19.000 -0.042 0.000 0.814 114 A HN 0.736 nan 8.150 nan 0.000 0.444 115 H N -0.151 118.854 119.070 -0.109 0.000 2.333 115 H HA 0.146 4.704 4.556 0.004 0.000 0.302 115 H C 2.217 177.488 175.328 -0.094 0.000 1.075 115 H CA 1.717 57.704 56.048 -0.103 0.000 1.348 115 H CB -0.377 29.311 29.762 -0.123 0.000 1.393 115 H HN 0.359 nan 8.280 nan 0.000 0.509 116 A N 0.657 123.384 122.820 -0.154 0.000 1.908 116 A HA -0.121 4.201 4.320 0.002 0.000 0.218 116 A C 2.556 180.015 177.584 -0.209 0.000 1.181 116 A CA 1.678 53.595 52.037 -0.202 0.000 0.627 116 A CB -0.935 18.001 19.000 -0.106 0.000 0.818 116 A HN 0.470 nan 8.150 nan 0.000 0.445 117 L N -1.004 120.114 121.223 -0.175 0.000 2.093 117 L HA -0.143 4.198 4.340 0.002 0.000 0.208 117 L C 3.063 179.835 176.870 -0.165 0.000 1.085 117 L CA 0.945 55.679 54.840 -0.177 0.000 0.755 117 L CB -0.538 41.416 42.059 -0.175 0.000 0.904 117 L HN 0.430 nan 8.230 nan 0.000 0.435 118 A N -0.513 122.214 122.820 -0.154 0.000 1.972 118 A HA -0.157 4.164 4.320 0.002 0.000 0.219 118 A C 2.071 179.561 177.584 -0.157 0.000 1.169 118 A CA 1.275 53.234 52.037 -0.129 0.000 0.635 118 A CB -0.250 18.699 19.000 -0.084 0.000 0.810 118 A HN 0.327 nan 8.150 nan 0.000 0.446 119 E N -1.296 118.761 120.200 -0.238 0.000 2.502 119 E HA 0.144 4.495 4.350 0.002 0.000 0.194 119 E C 1.180 177.675 176.600 -0.175 0.000 1.062 119 E CA 0.699 56.959 56.400 -0.233 0.000 0.867 119 E CB -0.054 29.428 29.700 -0.362 0.000 0.888 119 E HN 0.804 nan 8.360 nan 0.000 0.510 120 G N 1.070 109.766 108.800 -0.172 0.000 2.144 120 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 120 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 120 G C 0.222 175.001 174.900 -0.202 0.000 0.988 120 G CA 0.007 45.009 45.100 -0.162 0.000 0.659 120 G HN 0.176 nan 8.290 nan 0.000 0.522 121 L N 0.716 121.806 121.223 -0.221 0.000 2.399 121 L HA 0.654 4.996 4.340 0.002 0.000 0.266 121 L C 1.415 178.063 176.870 -0.370 0.000 1.114 121 L CA -0.347 54.327 54.840 -0.275 0.000 0.804 121 L CB 1.042 42.985 42.059 -0.194 0.000 1.146 121 L HN 0.188 nan 8.230 nan 0.000 0.451 122 G N 0.904 109.317 108.800 -0.645 0.000 2.476 122 G HA2 0.483 4.445 3.960 0.002 0.000 0.269 122 G HA3 0.483 4.445 3.960 0.002 0.000 0.269 122 G C -0.868 173.889 174.900 -0.238 0.000 1.195 122 G CA -0.276 44.325 45.100 -0.831 0.000 0.843 122 G HN 0.307 nan 8.290 nan 0.000 0.545 123 V N 2.350 122.289 119.914 0.041 0.000 2.531 123 V HA 0.315 4.437 4.120 0.002 0.000 0.301 123 V C -0.132 176.125 176.094 0.271 0.000 1.034 123 V CA -0.547 61.853 62.300 0.167 0.000 0.865 123 V CB 1.773 33.594 31.823 -0.002 0.000 0.995 123 V HN 0.635 nan 8.190 nan 0.000 0.424 124 I N 4.606 125.321 120.570 0.243 0.000 2.287 124 I HA 0.522 4.693 4.170 0.002 0.000 0.290 124 I C 0.625 176.775 176.117 0.054 0.000 1.069 124 I CA -0.131 61.224 61.300 0.092 0.000 1.237 124 I CB 1.131 39.163 38.000 0.053 0.000 1.418 124 I HN 0.678 nan 8.210 nan 0.000 0.481 125 A N 6.429 129.266 122.820 0.029 0.000 2.260 125 A HA 0.530 4.851 4.320 0.002 0.000 0.308 125 A C -0.346 177.244 177.584 0.010 0.000 1.254 125 A CA -0.358 51.688 52.037 0.016 0.000 0.874 125 A CB 0.303 19.305 19.000 0.003 0.000 1.153 125 A HN 0.767 nan 8.150 nan 0.000 0.527 126 C N 3.752 123.049 119.300 -0.005 0.000 2.341 126 C HA 0.750 5.211 4.460 0.002 0.000 0.338 126 C C 0.408 175.376 174.990 -0.037 0.000 1.257 126 C CA -0.536 58.460 59.018 -0.037 0.000 1.883 126 C CB -0.469 27.218 27.740 -0.089 0.000 2.334 126 C HN 0.762 nan 8.230 nan 0.000 0.524 127 I N 0.524 121.081 120.570 -0.021 0.000 3.042 127 I HA 1.020 5.192 4.170 0.002 0.000 0.310 127 I C -0.220 175.908 176.117 0.018 0.000 1.117 127 I CA -0.492 60.816 61.300 0.013 0.000 1.003 127 I CB 2.309 40.338 38.000 0.049 0.000 1.228 127 I HN 0.809 nan 8.210 nan 0.000 0.443 128 G N 2.742 111.579 108.800 0.061 0.000 2.402 128 G HA2 0.290 4.252 3.960 0.002 0.000 0.301 128 G HA3 0.290 4.252 3.960 0.002 0.000 0.301 128 G C -1.871 173.106 174.900 0.128 0.000 1.615 128 G CA -0.673 44.462 45.100 0.060 0.000 0.889 128 G HN 0.993 nan 8.290 nan 0.000 0.647 129 E N 1.571 121.892 120.200 0.202 0.000 2.242 129 E HA 0.524 4.876 4.350 0.002 0.000 0.275 129 E C -0.324 176.393 176.600 0.195 0.000 1.002 129 E CA -0.410 56.096 56.400 0.176 0.000 0.841 129 E CB 2.067 31.859 29.700 0.152 0.000 1.109 129 E HN 0.408 nan 8.360 nan 0.000 0.394 130 K N 1.186 121.632 120.400 0.078 0.000 2.117 130 K HA 0.113 4.434 4.320 0.002 0.000 0.240 130 K C 1.040 177.708 176.600 0.113 0.000 1.031 130 K CA -0.615 55.691 56.287 0.032 0.000 0.909 130 K CB 0.495 32.919 32.500 -0.127 0.000 1.097 130 K HN 0.337 nan 8.250 nan 0.000 0.492 131 L N 1.894 123.188 121.223 0.119 0.000 2.017 131 L HA -0.194 4.148 4.340 0.002 0.000 0.208 131 L C 1.598 178.478 176.870 0.016 0.000 1.073 131 L CA 1.929 56.847 54.840 0.130 0.000 0.745 131 L CB -0.649 41.488 42.059 0.131 0.000 0.894 131 L HN 0.817 nan 8.230 nan 0.000 0.432 132 D N -1.014 119.383 120.400 -0.004 0.000 2.149 132 D HA -0.267 4.375 4.640 0.002 0.000 0.198 132 D C 1.731 178.008 176.300 -0.039 0.000 0.990 132 D CA 1.640 55.626 54.000 -0.024 0.000 0.839 132 D CB -0.422 40.364 40.800 -0.023 0.000 0.948 132 D HN 0.558 nan 8.370 nan 0.000 0.460 133 E N 0.336 120.514 120.200 -0.036 0.000 2.072 133 E HA -0.149 4.202 4.350 0.002 0.000 0.191 133 E C 2.269 178.815 176.600 -0.090 0.000 0.985 133 E CA 0.758 57.132 56.400 -0.045 0.000 0.801 133 E CB -0.035 29.653 29.700 -0.020 0.000 0.750 133 E HN 0.126 nan 8.360 nan 0.000 0.452 134 R N 1.215 121.631 120.500 -0.140 0.000 2.091 134 R HA -0.156 4.185 4.340 0.002 0.000 0.238 134 R C 1.987 178.151 176.300 -0.227 0.000 1.136 134 R CA 1.410 57.338 56.100 -0.288 0.000 0.959 134 R CB 0.041 29.977 30.300 -0.607 0.000 0.856 134 R HN 0.040 nan 8.270 nan 0.000 0.437 135 E N -0.097 120.009 120.200 -0.156 0.000 2.204 135 E HA -0.113 4.239 4.350 0.002 0.000 0.194 135 E C 1.580 178.129 176.600 -0.086 0.000 0.989 135 E CA 1.233 57.566 56.400 -0.112 0.000 0.824 135 E CB -0.073 29.585 29.700 -0.070 0.000 0.756 135 E HN 0.500 nan 8.360 nan 0.000 0.477 136 A N -0.029 122.746 122.820 -0.076 0.000 2.238 136 A HA 0.278 4.600 4.320 0.002 0.000 0.208 136 A C 1.661 179.208 177.584 -0.061 0.000 1.177 136 A CA 0.981 52.984 52.037 -0.056 0.000 0.804 136 A CB -0.127 18.848 19.000 -0.042 0.000 0.823 136 A HN 0.263 nan 8.150 nan 0.000 0.482 137 G N -0.076 108.673 108.800 -0.084 0.000 2.136 137 G HA2 -0.262 3.700 3.960 0.002 0.000 0.242 137 G HA3 -0.262 3.700 3.960 0.002 0.000 0.242 137 G C 0.493 175.346 174.900 -0.078 0.000 0.989 137 G CA 0.389 45.439 45.100 -0.083 0.000 0.682 137 G HN 1.322 nan 8.290 nan 0.000 0.522 138 I N -2.677 117.846 120.570 -0.078 0.000 3.805 138 I HA 0.425 4.597 4.170 0.002 0.000 0.337 138 I C 1.524 177.585 176.117 -0.093 0.000 1.539 138 I CA 0.241 61.499 61.300 -0.070 0.000 1.176 138 I CB 0.002 37.976 38.000 -0.043 0.000 1.248 138 I HN -0.098 nan 8.210 nan 0.000 0.437 139 T N 1.243 115.727 114.554 -0.118 0.000 2.652 139 T HA -0.163 4.189 4.350 0.002 0.000 0.267 139 T C 1.661 176.233 174.700 -0.214 0.000 1.039 139 T CA 2.245 64.272 62.100 -0.123 0.000 1.153 139 T CB -0.130 68.665 68.868 -0.120 0.000 0.863 139 T HN 0.565 nan 8.240 nan 0.000 0.428 140 E N 0.595 120.613 120.200 -0.303 0.000 2.051 140 E HA -0.165 4.186 4.350 0.002 0.000 0.192 140 E C 2.300 178.547 176.600 -0.588 0.000 0.991 140 E CA 1.032 57.059 56.400 -0.622 0.000 0.799 140 E CB -0.137 29.273 29.700 -0.483 0.000 0.748 140 E HN 0.403 nan 8.360 nan 0.000 0.449 141 K N 0.913 121.175 120.400 -0.229 0.000 2.097 141 K HA -0.141 4.180 4.320 0.002 0.000 0.206 141 K C 2.047 178.613 176.600 -0.058 0.000 1.049 141 K CA 0.986 57.233 56.287 -0.066 0.000 0.933 141 K CB 0.109 32.601 32.500 -0.013 0.000 0.717 141 K HN -0.054 nan 8.250 nan 0.000 0.442 142 V N 0.904 120.766 119.914 -0.088 0.000 2.283 142 V HA -0.207 3.915 4.120 0.002 0.000 0.243 142 V C 2.291 178.354 176.094 -0.051 0.000 1.039 142 V CA 1.725 64.001 62.300 -0.039 0.000 1.016 142 V CB -0.021 31.796 31.823 -0.010 0.000 0.650 142 V HN 0.424 nan 8.190 nan 0.000 0.449 143 V N -3.008 116.835 119.914 -0.118 0.000 2.667 143 V HA -0.127 3.995 4.120 0.002 0.000 0.252 143 V C 2.278 178.311 176.094 -0.102 0.000 1.065 143 V CA 1.612 63.850 62.300 -0.103 0.000 1.083 143 V CB -0.995 30.761 31.823 -0.111 0.000 0.692 143 V HN 0.338 nan 8.190 nan 0.000 0.468 144 F N 1.476 121.286 119.950 -0.232 0.000 2.234 144 F HA 0.125 4.653 4.527 0.002 0.000 0.296 144 F C 2.552 178.153 175.800 -0.331 0.000 1.089 144 F CA 1.149 58.892 58.000 -0.428 0.000 1.343 144 F CB -0.839 38.031 39.000 -0.218 0.000 1.040 144 F HN 0.346 nan 8.300 nan 0.000 0.498 145 E N 0.231 120.450 120.200 0.033 0.000 2.051 145 E HA -0.231 4.121 4.350 0.002 0.000 0.192 145 E C 2.008 178.591 176.600 -0.028 0.000 0.991 145 E CA 1.401 57.811 56.400 0.017 0.000 0.799 145 E CB -0.088 29.632 29.700 0.034 0.000 0.748 145 E HN 0.468 nan 8.360 nan 0.000 0.449 146 Q N -0.366 119.409 119.800 -0.042 0.000 2.079 146 Q HA -0.105 4.236 4.340 0.002 0.000 0.200 146 Q C 2.212 178.161 176.000 -0.084 0.000 0.974 146 Q CA 1.891 57.669 55.803 -0.042 0.000 0.840 146 Q CB 0.043 28.769 28.738 -0.020 0.000 0.898 146 Q HN 0.281 nan 8.270 nan 0.000 0.430 147 T N 1.050 115.492 114.554 -0.188 0.000 2.821 147 T HA -0.131 4.220 4.350 0.002 0.000 0.267 147 T C 1.666 176.187 174.700 -0.298 0.000 1.046 147 T CA 1.007 62.926 62.100 -0.302 0.000 1.139 147 T CB -0.061 68.441 68.868 -0.609 0.000 0.871 147 T HN 0.211 nan 8.240 nan 0.000 0.454 148 K N 1.256 121.478 120.400 -0.297 0.000 2.026 148 K HA -0.051 4.271 4.320 0.002 0.000 0.208 148 K C 2.453 179.105 176.600 0.086 0.000 1.048 148 K CA 1.382 57.693 56.287 0.039 0.000 0.929 148 K CB -0.329 32.243 32.500 0.120 0.000 0.713 148 K HN 0.293 nan 8.250 nan 0.000 0.439 149 A N 0.931 123.766 122.820 0.026 0.000 2.015 149 A HA -0.079 4.242 4.320 0.002 0.000 0.219 149 A C 2.005 179.603 177.584 0.022 0.000 1.163 149 A CA 1.067 53.120 52.037 0.027 0.000 0.646 149 A CB -0.343 18.662 19.000 0.009 0.000 0.806 149 A HN 0.334 nan 8.150 nan 0.000 0.448 150 I N -0.688 119.895 120.570 0.022 0.000 2.277 150 I HA -0.155 4.016 4.170 0.002 0.000 0.243 150 I C 2.906 179.047 176.117 0.040 0.000 1.094 150 I CA 0.964 62.270 61.300 0.010 0.000 1.393 150 I CB -0.238 37.767 38.000 0.010 0.000 1.078 150 I HN 0.300 nan 8.210 nan 0.000 0.417 151 A N 0.233 123.171 122.820 0.197 0.000 1.969 151 A HA -0.221 4.101 4.320 0.002 0.000 0.218 151 A C 1.837 179.562 177.584 0.235 0.000 1.169 151 A CA 1.803 54.069 52.037 0.381 0.000 0.635 151 A CB -0.593 18.834 19.000 0.711 0.000 0.810 151 A HN 0.328 nan 8.150 nan 0.000 0.445 152 D N 0.284 120.786 120.400 0.171 0.000 2.315 152 D HA -0.100 4.542 4.640 0.002 0.000 0.211 152 D C 0.858 177.185 176.300 0.046 0.000 0.977 152 D CA 0.918 54.980 54.000 0.105 0.000 0.894 152 D CB -0.161 40.687 40.800 0.079 0.000 0.910 152 D HN 0.463 nan 8.370 nan 0.000 0.490 153 N N -0.295 118.410 118.700 0.007 0.000 2.200 153 N HA 0.059 4.800 4.740 0.002 0.000 0.224 153 N C -0.731 174.708 175.510 -0.118 0.000 1.179 153 N CA 0.034 53.056 53.050 -0.046 0.000 0.877 153 N CB 2.139 40.594 38.487 -0.053 0.000 1.072 153 N HN -0.053 nan 8.380 nan 0.000 0.519 154 V N 1.215 121.036 119.914 -0.156 0.000 2.448 154 V HA 0.256 4.377 4.120 0.002 0.000 0.295 154 V C 0.744 176.726 176.094 -0.188 0.000 1.025 154 V CA -0.450 61.647 62.300 -0.338 0.000 0.859 154 V CB 2.297 33.583 31.823 -0.895 0.000 0.988 154 V HN -0.033 nan 8.190 nan 0.000 0.431 155 K N 1.731 122.037 120.400 -0.156 0.000 2.214 155 K HA 0.148 4.470 4.320 0.002 0.000 0.201 155 K C 0.176 176.771 176.600 -0.009 0.000 1.049 155 K CA 0.308 56.570 56.287 -0.043 0.000 0.978 155 K CB 0.341 32.821 32.500 -0.035 0.000 0.842 155 K HN 0.645 nan 8.250 nan 0.000 0.474 156 D N -0.823 119.529 120.400 -0.079 0.000 2.461 156 D HA 0.103 4.745 4.640 0.002 0.000 0.240 156 D C -0.481 175.800 176.300 -0.032 0.000 1.094 156 D CA -0.615 53.382 54.000 -0.006 0.000 0.868 156 D CB 0.416 41.204 40.800 -0.021 0.000 1.062 156 D HN 0.025 nan 8.370 nan 0.000 0.530 157 W N 2.236 123.541 121.300 0.008 0.000 2.937 157 W HA -0.029 4.632 4.660 0.003 0.000 0.245 157 W C 2.406 178.935 176.519 0.016 0.000 1.306 157 W CA 0.607 57.962 57.345 0.017 0.000 1.470 157 W CB 0.048 29.526 29.460 0.030 0.000 1.132 157 W HN 0.509 nan 8.180 nan 0.000 0.675 158 S N -0.009 115.800 115.700 0.182 0.000 2.442 158 S HA -0.138 4.333 4.470 0.002 0.000 0.236 158 S C 1.494 176.142 174.600 0.080 0.000 1.007 158 S CA 0.915 59.189 58.200 0.123 0.000 0.965 158 S CB -0.173 63.075 63.200 0.080 0.000 0.773 158 S HN 0.110 nan 8.310 nan 0.000 0.504 159 K N 1.073 121.480 120.400 0.011 0.000 2.397 159 K HA 0.402 4.723 4.320 0.002 0.000 0.202 159 K C -0.490 176.080 176.600 -0.051 0.000 1.022 159 K CA -0.009 56.229 56.287 -0.082 0.000 1.141 159 K CB 0.836 33.230 32.500 -0.177 0.000 0.857 159 K HN 0.306 nan 8.250 nan 0.000 0.514 160 V N 1.200 121.143 119.914 0.048 0.000 2.680 160 V HA 0.404 4.526 4.120 0.002 0.000 0.309 160 V C -0.313 175.870 176.094 0.148 0.000 1.052 160 V CA -0.983 61.356 62.300 0.064 0.000 0.908 160 V CB 2.484 34.236 31.823 -0.120 0.000 1.001 160 V HN -0.223 nan 8.190 nan 0.000 0.431 161 V N 4.883 124.845 119.914 0.079 0.000 2.531 161 V HA 0.468 4.590 4.120 0.002 0.000 0.301 161 V C -0.719 175.362 176.094 -0.022 0.000 1.034 161 V CA -0.627 61.621 62.300 -0.086 0.000 0.865 161 V CB 1.830 33.334 31.823 -0.531 0.000 0.995 161 V HN 0.634 nan 8.190 nan 0.000 0.424 162 L N 4.582 125.823 121.223 0.029 0.000 2.264 162 L HA 0.827 5.169 4.340 0.002 0.000 0.289 162 L C 0.313 177.190 176.870 0.012 0.000 1.044 162 L CA -0.064 54.810 54.840 0.056 0.000 0.807 162 L CB 1.112 43.239 42.059 0.115 0.000 1.192 162 L HN 0.801 nan 8.230 nan 0.000 0.425 163 A N 4.850 127.679 122.820 0.015 0.000 2.273 163 A HA 0.405 4.726 4.320 0.002 0.000 0.315 163 A C -1.500 176.110 177.584 0.043 0.000 1.256 163 A CA -0.470 51.582 52.037 0.025 0.000 0.851 163 A CB 0.233 19.233 19.000 -0.001 0.000 1.172 163 A HN 0.622 nan 8.150 nan 0.000 0.508 164 Y N 2.209 122.479 120.300 -0.051 0.000 2.383 164 Y HA 0.415 4.966 4.550 0.002 0.000 0.344 164 Y C -0.033 175.829 175.900 -0.062 0.000 0.986 164 Y CA -0.322 57.754 58.100 -0.040 0.000 1.175 164 Y CB 0.688 39.130 38.460 -0.031 0.000 1.152 164 Y HN 0.687 nan 8.280 nan 0.000 0.511 165 E N 8.866 128.652 120.200 -0.689 0.000 2.113 165 E HA 0.242 4.594 4.350 0.002 0.000 0.273 165 E C -2.563 173.512 176.600 -0.876 0.000 0.924 165 E CA -2.352 53.621 56.400 -0.711 0.000 0.764 165 E CB 1.104 30.533 29.700 -0.452 0.000 1.104 165 E HN 0.446 nan 8.360 nan 0.000 0.406 166 P HA 0.019 nan 4.420 nan 0.000 0.256 166 P C 0.810 177.760 177.300 -0.583 0.000 1.689 166 P CA -0.035 62.704 63.100 -0.602 0.000 1.124 166 P CB 0.632 31.970 31.700 -0.603 0.000 1.766 167 V N 3.561 123.306 119.914 -0.282 0.000 2.392 167 V HA -0.206 3.915 4.120 0.002 0.000 0.249 167 V C 2.363 178.369 176.094 -0.145 0.000 1.059 167 V CA 1.860 64.058 62.300 -0.170 0.000 1.051 167 V CB -1.451 30.348 31.823 -0.040 0.000 0.658 167 V HN 0.566 nan 8.190 nan 0.000 0.455 168 W N 1.409 122.676 121.300 -0.056 0.000 2.342 168 W HA -0.168 4.493 4.660 0.002 0.000 0.297 168 W C 2.183 178.692 176.519 -0.017 0.000 1.213 168 W CA 1.424 58.749 57.345 -0.033 0.000 1.251 168 W CB -1.263 28.190 29.460 -0.012 0.000 1.136 168 W HN 0.292 nan 8.180 nan 0.000 0.526 169 A N 0.542 122.904 122.820 -0.764 0.000 2.072 169 A HA 0.237 4.558 4.320 0.002 0.000 0.216 169 A C 0.957 178.356 177.584 -0.308 0.000 1.156 169 A CA 0.759 52.417 52.037 -0.633 0.000 0.701 169 A CB -0.388 17.925 19.000 -1.146 0.000 0.816 169 A HN 0.203 nan 8.150 nan 0.000 0.458 174 K N 0.278 120.707 120.400 0.047 0.000 2.395 174 K HA 0.848 5.169 4.320 0.002 0.000 0.245 174 K C -0.380 176.243 176.600 0.038 0.000 1.017 174 K CA -0.979 55.368 56.287 0.100 0.000 0.852 174 K CB 2.334 34.986 32.500 0.253 0.000 1.311 174 K HN 0.413 nan 8.250 nan 0.000 0.452 175 T N -1.503 113.110 114.554 0.099 0.000 2.863 175 T HA 0.404 4.756 4.350 0.002 0.000 0.285 175 T C -0.608 174.171 174.700 0.132 0.000 1.009 175 T CA -0.952 61.183 62.100 0.057 0.000 0.989 175 T CB 1.663 70.570 68.868 0.065 0.000 1.004 175 T HN 0.258 nan 8.240 nan 0.000 0.455 176 K N 2.696 123.133 120.400 0.062 0.000 2.274 176 K HA 0.432 4.753 4.320 0.002 0.000 0.262 176 K C 0.188 176.865 176.600 0.129 0.000 0.961 176 K CA -0.436 55.958 56.287 0.178 0.000 0.833 176 K CB 1.824 34.394 32.500 0.116 0.000 1.102 176 K HN 1.005 nan 8.250 nan 0.000 0.436 177 T N 0.604 115.239 114.554 0.134 0.000 2.899 177 T HA 0.307 4.658 4.350 0.002 0.000 0.284 177 T C -1.854 172.847 174.700 0.002 0.000 1.004 177 T CA -1.610 60.525 62.100 0.059 0.000 1.043 177 T CB 1.258 70.162 68.868 0.059 0.000 1.013 177 T HN 0.253 nan 8.240 nan 0.000 0.518 178 P HA -0.076 nan 4.420 nan 0.000 0.218 178 P C 1.649 178.905 177.300 -0.074 0.000 1.149 178 P CA 0.828 63.871 63.100 -0.095 0.000 0.817 178 P CB 0.082 31.741 31.700 -0.068 0.000 0.785 179 Q N -0.258 119.523 119.800 -0.031 0.000 2.119 179 Q HA -0.202 4.139 4.340 0.002 0.000 0.201 179 Q C 2.175 178.179 176.000 0.007 0.000 0.972 179 Q CA 1.345 57.136 55.803 -0.019 0.000 0.847 179 Q CB -0.214 28.520 28.738 -0.006 0.000 0.903 179 Q HN 0.330 nan 8.270 nan 0.000 0.433 180 Q N -0.497 119.328 119.800 0.040 0.000 2.119 180 Q HA -0.130 4.211 4.340 0.002 0.000 0.201 180 Q C 1.997 178.064 176.000 0.111 0.000 0.972 180 Q CA 1.237 57.096 55.803 0.093 0.000 0.847 180 Q CB -0.090 28.752 28.738 0.172 0.000 0.903 180 Q HN 0.409 nan 8.270 nan 0.000 0.433 181 A N 0.870 123.726 122.820 0.060 0.000 1.873 181 A HA -0.268 4.053 4.320 0.002 0.000 0.215 181 A C 2.053 179.667 177.584 0.049 0.000 1.186 181 A CA 1.678 53.750 52.037 0.058 0.000 0.616 181 A CB -0.580 18.228 19.000 -0.320 0.000 0.823 181 A HN 0.285 nan 8.150 nan 0.000 0.442 182 Q N 0.344 120.112 119.800 -0.053 0.000 2.135 182 Q HA -0.209 4.133 4.340 0.002 0.000 0.204 182 Q C 1.739 177.771 176.000 0.053 0.000 0.981 182 Q CA 2.405 58.190 55.803 -0.031 0.000 0.856 182 Q CB -0.453 28.251 28.738 -0.058 0.000 0.902 182 Q HN 0.755 nan 8.270 nan 0.000 0.425 183 E N -0.989 119.237 120.200 0.043 0.000 2.077 183 E HA -0.142 4.210 4.350 0.002 0.000 0.193 183 E C 1.965 178.586 176.600 0.035 0.000 0.989 183 E CA 1.427 57.851 56.400 0.041 0.000 0.800 183 E CB 0.020 29.736 29.700 0.026 0.000 0.746 183 E HN 0.227 nan 8.360 nan 0.000 0.452 184 V N 0.997 120.915 119.914 0.007 0.000 2.358 184 V HA -0.233 3.889 4.120 0.002 0.000 0.246 184 V C 2.086 178.148 176.094 -0.053 0.000 1.047 184 V CA 1.656 63.883 62.300 -0.122 0.000 1.035 184 V CB -0.585 30.982 31.823 -0.428 0.000 0.658 184 V HN 0.372 nan 8.190 nan 0.000 0.452 185 H N -0.252 118.780 119.070 -0.064 0.000 2.353 185 H HA -0.187 4.371 4.556 0.003 0.000 0.300 185 H C 2.442 177.794 175.328 0.041 0.000 1.090 185 H CA 1.876 57.929 56.048 0.008 0.000 1.327 185 H CB 0.227 30.016 29.762 0.045 0.000 1.383 185 H HN 0.521 nan 8.280 nan 0.000 0.508 186 E N 1.229 121.528 120.200 0.166 0.000 2.106 186 E HA -0.145 4.207 4.350 0.002 0.000 0.192 186 E C 1.913 178.588 176.600 0.125 0.000 0.984 186 E CA 0.847 57.322 56.400 0.125 0.000 0.806 186 E CB 0.220 29.982 29.700 0.104 0.000 0.750 186 E HN 0.389 nan 8.360 nan 0.000 0.458 187 K N 0.098 120.582 120.400 0.140 0.000 2.062 187 K HA -0.062 4.259 4.320 0.002 0.000 0.205 187 K C 2.222 179.008 176.600 0.310 0.000 1.051 187 K CA 0.786 57.211 56.287 0.231 0.000 0.941 187 K CB -0.026 32.623 32.500 0.247 0.000 0.719 187 K HN 0.144 nan 8.250 nan 0.000 0.440 188 L N 0.594 121.959 121.223 0.237 0.000 2.079 188 L HA -0.186 4.156 4.340 0.002 0.000 0.210 188 L C 2.683 179.655 176.870 0.170 0.000 1.081 188 L CA 1.230 56.198 54.840 0.213 0.000 0.752 188 L CB -0.291 41.792 42.059 0.041 0.000 0.896 188 L HN 0.174 nan 8.230 nan 0.000 0.433 189 R N -0.075 120.494 120.500 0.116 0.000 2.092 189 R HA -0.112 4.230 4.340 0.002 0.000 0.231 189 R C 2.278 178.614 176.300 0.060 0.000 1.119 189 R CA 1.216 57.359 56.100 0.071 0.000 0.970 189 R CB -0.388 29.948 30.300 0.060 0.000 0.864 189 R HN 0.401 nan 8.270 nan 0.000 0.440 190 G N -0.259 108.591 108.800 0.083 0.000 2.422 190 G HA2 -0.306 3.656 3.960 0.002 0.000 0.218 190 G HA3 -0.306 3.656 3.960 0.002 0.000 0.218 190 G C 1.123 176.033 174.900 0.015 0.000 1.146 190 G CA 0.556 45.681 45.100 0.041 0.000 0.769 190 G HN 0.514 nan 8.290 nan 0.000 0.547 191 W N 1.080 122.301 121.300 -0.132 0.000 2.355 191 W HA -0.020 4.641 4.660 0.002 0.000 0.309 191 W C 2.387 178.858 176.519 -0.079 0.000 1.206 191 W CA 1.306 58.545 57.345 -0.177 0.000 1.284 191 W CB -0.213 29.019 29.460 -0.381 0.000 1.145 191 W HN 0.130 nan 8.180 nan 0.000 0.502 192 L N 0.611 121.936 121.223 0.171 0.000 2.046 192 L HA -0.245 4.097 4.340 0.002 0.000 0.208 192 L C 2.613 179.366 176.870 -0.194 0.000 1.077 192 L CA 1.884 56.703 54.840 -0.036 0.000 0.747 192 L CB -1.117 40.864 42.059 -0.130 0.000 0.896 192 L HN -0.044 nan 8.230 nan 0.000 0.432 193 K N -0.223 120.085 120.400 -0.153 0.000 2.089 193 K HA -0.233 4.089 4.320 0.002 0.000 0.210 193 K C 2.091 178.557 176.600 -0.222 0.000 1.048 193 K CA 2.155 58.344 56.287 -0.163 0.000 0.926 193 K CB -0.013 32.415 32.500 -0.119 0.000 0.714 193 K HN 0.157 nan 8.250 nan 0.000 0.448 194 S N -0.977 114.532 115.700 -0.319 0.000 2.468 194 S HA 0.046 4.518 4.470 0.002 0.000 0.226 194 S C 1.479 175.747 174.600 -0.554 0.000 1.051 194 S CA -0.020 57.926 58.200 -0.422 0.000 0.943 194 S CB -0.041 62.859 63.200 -0.500 0.000 0.810 194 S HN 0.400 nan 8.310 nan 0.000 0.509 195 H N 0.237 118.950 119.070 -0.594 0.000 2.535 195 H HA 0.223 4.781 4.556 0.003 0.000 0.273 195 H C 1.434 176.534 175.328 -0.380 0.000 0.983 195 H CA 0.843 56.495 56.048 -0.660 0.000 1.238 195 H CB 0.392 29.300 29.762 -1.423 0.000 1.412 195 H HN 0.243 nan 8.280 nan 0.000 0.562 196 V N -0.692 119.087 119.914 -0.225 0.000 3.938 196 V HA 0.167 4.288 4.120 0.002 0.000 0.193 196 V C 0.503 176.516 176.094 -0.134 0.000 1.148 196 V CA 0.547 62.767 62.300 -0.135 0.000 1.354 196 V CB 0.648 32.353 31.823 -0.198 0.000 1.627 196 V HN 0.395 nan 8.190 nan 0.000 0.512 197 S N -1.281 114.322 115.700 -0.161 0.000 2.611 197 S HA 0.280 4.752 4.470 0.002 0.000 0.270 197 S C -0.341 174.187 174.600 -0.122 0.000 1.131 197 S CA -0.280 57.847 58.200 -0.122 0.000 0.826 197 S CB 1.315 64.468 63.200 -0.077 0.000 1.095 197 S HN 0.191 nan 8.310 nan 0.000 0.461 198 D N 1.510 121.854 120.400 -0.093 0.000 2.104 198 D HA -0.032 4.609 4.640 0.002 0.000 0.194 198 D C 2.232 178.493 176.300 -0.065 0.000 0.994 198 D CA 2.244 56.199 54.000 -0.076 0.000 0.830 198 D CB -0.784 39.981 40.800 -0.058 0.000 0.959 198 D HN 0.750 nan 8.370 nan 0.000 0.452 199 A N 0.373 123.161 122.820 -0.054 0.000 1.933 199 A HA -0.120 4.201 4.320 0.002 0.000 0.218 199 A C 2.507 180.064 177.584 -0.045 0.000 1.175 199 A CA 1.151 53.167 52.037 -0.035 0.000 0.628 199 A CB -0.633 18.357 19.000 -0.017 0.000 0.814 199 A HN 0.164 nan 8.150 nan 0.000 0.444 200 V N -0.371 119.491 119.914 -0.086 0.000 2.453 200 V HA -0.168 3.954 4.120 0.002 0.000 0.247 200 V C 3.024 179.014 176.094 -0.174 0.000 1.048 200 V CA 1.679 63.891 62.300 -0.146 0.000 1.049 200 V CB -0.994 30.655 31.823 -0.290 0.000 0.672 200 V HN 0.605 nan 8.190 nan 0.000 0.457 201 A N -1.079 121.646 122.820 -0.158 0.000 1.902 201 A HA -0.259 4.063 4.320 0.002 0.000 0.217 201 A C 2.208 179.757 177.584 -0.058 0.000 1.181 201 A CA 1.703 53.669 52.037 -0.117 0.000 0.623 201 A CB -0.481 18.462 19.000 -0.095 0.000 0.818 201 A HN 0.464 nan 8.150 nan 0.000 0.443 202 Q N 0.068 119.842 119.800 -0.043 0.000 2.230 202 Q HA -0.099 4.243 4.340 0.002 0.000 0.202 202 Q C 2.177 178.179 176.000 0.003 0.000 0.963 202 Q CA 1.788 57.582 55.803 -0.015 0.000 0.866 202 Q CB -0.112 28.617 28.738 -0.014 0.000 0.931 202 Q HN 0.782 nan 8.270 nan 0.000 0.452 203 S N -1.941 113.759 115.700 0.001 0.000 2.511 203 S HA 0.125 4.597 4.470 0.002 0.000 0.214 203 S C 0.704 175.333 174.600 0.048 0.000 0.997 203 S CA -0.368 57.850 58.200 0.030 0.000 0.908 203 S CB 0.356 63.580 63.200 0.039 0.000 0.803 203 S HN -0.012 nan 8.310 nan 0.000 0.504 204 T N 3.507 118.076 114.554 0.025 0.000 2.817 204 T HA 0.448 4.800 4.350 0.002 0.000 0.293 204 T C -0.229 174.502 174.700 0.052 0.000 0.964 204 T CA -0.383 61.751 62.100 0.056 0.000 1.085 204 T CB 0.768 69.639 68.868 0.004 0.000 0.921 204 T HN 0.195 nan 8.240 nan 0.000 0.502 205 R N 2.584 123.116 120.500 0.052 0.000 2.389 205 R HA 0.415 4.756 4.340 0.002 0.000 0.295 205 R C -0.268 176.039 176.300 0.013 0.000 1.075 205 R CA 0.023 56.135 56.100 0.020 0.000 1.005 205 R CB 0.104 30.375 30.300 -0.049 0.000 0.987 205 R HN 0.578 nan 8.270 nan 0.000 0.452 206 I N 5.604 126.208 120.570 0.057 0.000 2.411 206 I HA 0.343 4.515 4.170 0.002 0.000 0.284 206 I C 0.023 176.251 176.117 0.186 0.000 1.012 206 I CA -0.721 60.623 61.300 0.073 0.000 1.119 206 I CB 0.935 38.971 38.000 0.060 0.000 1.261 206 I HN 0.541 nan 8.210 nan 0.000 0.448 207 I N 2.881 123.536 120.570 0.142 0.000 2.607 207 I HA 0.510 4.682 4.170 0.002 0.000 0.305 207 I C -1.233 175.128 176.117 0.405 0.000 0.995 207 I CA -0.848 60.577 61.300 0.208 0.000 1.148 207 I CB 1.833 39.872 38.000 0.066 0.000 1.323 207 I HN 0.439 nan 8.210 nan 0.000 0.461 208 Y N 3.372 123.872 120.300 0.335 0.000 2.326 208 Y HA 0.628 5.180 4.550 0.003 0.000 0.337 208 Y C 0.685 176.771 175.900 0.310 0.000 1.023 208 Y CA -0.659 57.696 58.100 0.425 0.000 1.143 208 Y CB 1.846 40.567 38.460 0.434 0.000 1.183 208 Y HN 0.756 nan 8.280 nan 0.000 0.485 209 G N 3.724 112.255 108.800 -0.448 0.000 3.651 209 G HA2 0.287 4.248 3.960 0.002 0.000 0.279 209 G HA3 0.287 4.248 3.960 0.002 0.000 0.279 209 G C 0.519 175.036 174.900 -0.639 0.000 1.024 209 G CA 0.138 44.993 45.100 -0.408 0.000 0.813 209 G HN 1.024 nan 8.290 nan 0.000 0.518 210 G N 0.439 108.486 108.800 -1.254 0.000 2.486 210 G HA2 0.326 4.288 3.960 0.002 0.000 0.272 210 G HA3 0.326 4.288 3.960 0.002 0.000 0.272 210 G C 0.459 175.151 174.900 -0.346 0.000 1.426 210 G CA 0.282 44.934 45.100 -0.747 0.000 1.058 210 G HN 0.427 nan 8.290 nan 0.000 0.531 211 S N -0.900 114.721 115.700 -0.132 0.000 2.466 211 S HA 0.309 4.781 4.470 0.002 0.000 0.286 211 S C -0.218 174.385 174.600 0.006 0.000 1.221 211 S CA -0.625 57.541 58.200 -0.056 0.000 1.091 211 S CB -0.329 62.842 63.200 -0.047 0.000 0.956 211 S HN 0.465 nan 8.310 nan 0.000 0.501 212 V N 6.098 125.983 119.914 -0.047 0.000 2.409 212 V HA 0.620 4.741 4.120 0.002 0.000 0.291 212 V C 0.571 176.609 176.094 -0.094 0.000 1.020 212 V CA -0.553 61.677 62.300 -0.117 0.000 0.848 212 V CB 1.369 33.033 31.823 -0.266 0.000 0.990 212 V HN 1.024 nan 8.190 nan 0.000 0.430 213 T N 0.901 115.399 114.554 -0.093 0.000 2.888 213 T HA 0.568 4.919 4.350 0.002 0.000 0.288 213 T C 1.249 175.912 174.700 -0.061 0.000 1.063 213 T CA 0.066 62.136 62.100 -0.051 0.000 1.010 213 T CB 1.774 70.625 68.868 -0.028 0.000 1.214 213 T HN 0.654 nan 8.240 nan 0.000 0.533 214 G N -0.434 108.352 108.800 -0.024 0.000 2.448 214 G HA2 0.110 4.072 3.960 0.002 0.000 0.219 214 G HA3 0.110 4.072 3.960 0.002 0.000 0.219 214 G C 1.350 176.239 174.900 -0.018 0.000 1.127 214 G CA 0.615 45.704 45.100 -0.018 0.000 0.766 214 G HN 1.058 nan 8.290 nan 0.000 0.552 215 G N 1.129 109.919 108.800 -0.017 0.000 2.430 215 G HA2 -0.122 3.839 3.960 0.002 0.000 0.216 215 G HA3 -0.122 3.839 3.960 0.002 0.000 0.216 215 G C 1.450 176.342 174.900 -0.013 0.000 1.146 215 G CA 1.105 46.199 45.100 -0.011 0.000 0.793 215 G HN 0.612 nan 8.290 nan 0.000 0.537 216 N N 0.144 118.827 118.700 -0.028 0.000 2.205 216 N HA -0.031 4.710 4.740 0.002 0.000 0.201 216 N C 1.831 177.324 175.510 -0.029 0.000 1.128 216 N CA 0.686 53.722 53.050 -0.023 0.000 0.867 216 N CB -0.927 37.550 38.487 -0.018 0.000 0.996 216 N HN 0.342 nan 8.380 nan 0.000 0.503 217 C N 0.021 119.284 119.300 -0.061 0.000 2.450 217 C HA 0.211 4.672 4.460 0.002 0.000 0.279 217 C C 2.115 177.198 174.990 0.154 0.000 1.335 217 C CA 0.203 59.184 59.018 -0.062 0.000 1.749 217 C CB -0.757 26.893 27.740 -0.151 0.000 1.963 217 C HN 0.261 nan 8.230 nan 0.000 0.501 218 K N 0.927 121.377 120.400 0.084 0.000 2.057 218 K HA -0.115 4.207 4.320 0.002 0.000 0.206 218 K C 2.328 178.970 176.600 0.069 0.000 1.050 218 K CA 1.551 57.885 56.287 0.077 0.000 0.935 218 K CB -0.302 32.219 32.500 0.036 0.000 0.715 218 K HN 0.612 nan 8.250 nan 0.000 0.439 219 E N 1.038 121.268 120.200 0.049 0.000 2.072 219 E HA -0.116 4.235 4.350 0.002 0.000 0.190 219 E C 2.097 178.719 176.600 0.037 0.000 0.982 219 E CA 0.603 57.019 56.400 0.026 0.000 0.803 219 E CB 0.077 29.780 29.700 0.006 0.000 0.755 219 E HN 0.207 nan 8.360 nan 0.000 0.453 220 L N 0.329 121.607 121.223 0.091 0.000 2.042 220 L HA -0.190 4.151 4.340 0.002 0.000 0.210 220 L C 2.502 179.468 176.870 0.160 0.000 1.076 220 L CA 1.275 56.191 54.840 0.127 0.000 0.749 220 L CB -0.333 41.894 42.059 0.279 0.000 0.893 220 L HN 0.134 nan 8.230 nan 0.000 0.432 221 A N -0.616 122.364 122.820 0.267 0.000 2.119 221 A HA -0.123 4.199 4.320 0.002 0.000 0.217 221 A C 2.367 179.974 177.584 0.038 0.000 1.153 221 A CA 1.326 53.469 52.037 0.178 0.000 0.692 221 A CB -0.461 18.673 19.000 0.223 0.000 0.799 221 A HN 0.510 nan 8.150 nan 0.000 0.458 222 S N -0.579 115.129 115.700 0.013 0.000 2.561 222 S HA 0.025 4.496 4.470 0.002 0.000 0.225 222 S C 0.669 175.227 174.600 -0.070 0.000 0.977 222 S CA -0.171 58.013 58.200 -0.026 0.000 0.926 222 S CB -0.192 62.990 63.200 -0.030 0.000 0.769 222 S HN 0.495 nan 8.310 nan 0.000 0.533 223 Q N 1.267 121.018 119.800 -0.081 0.000 2.352 223 Q HA 0.212 4.553 4.340 0.002 0.000 0.260 223 Q C 0.625 176.592 176.000 -0.053 0.000 0.976 223 Q CA 0.283 55.999 55.803 -0.145 0.000 0.881 223 Q CB 0.238 28.892 28.738 -0.140 0.000 1.235 223 Q HN 0.637 nan 8.270 nan 0.000 0.419 224 H N 0.545 119.612 119.070 -0.006 0.000 2.456 224 H HA -0.061 4.496 4.556 0.002 0.000 0.296 224 H C 0.233 175.576 175.328 0.024 0.000 1.079 224 H CA 0.829 56.883 56.048 0.010 0.000 1.322 224 H CB 0.714 30.483 29.762 0.013 0.000 1.388 224 H HN 0.533 nan 8.280 nan 0.000 0.538 225 D N 0.255 120.733 120.400 0.131 0.000 2.469 225 D HA 0.094 4.735 4.640 0.002 0.000 0.215 225 D C -0.487 175.887 176.300 0.123 0.000 1.154 225 D CA 0.165 54.244 54.000 0.131 0.000 0.832 225 D CB 1.283 42.175 40.800 0.155 0.000 1.008 225 D HN 0.023 nan 8.370 nan 0.000 0.506 226 V N 2.150 122.056 119.914 -0.013 0.000 2.406 226 V HA 0.098 4.220 4.120 0.002 0.000 0.272 226 V C 0.623 176.735 176.094 0.031 0.000 1.043 226 V CA -0.131 62.106 62.300 -0.104 0.000 0.915 226 V CB 1.824 33.481 31.823 -0.277 0.000 0.988 226 V HN -0.035 nan 8.190 nan 0.000 0.466 227 D N 3.801 124.232 120.400 0.052 0.000 2.402 227 D HA 0.409 5.050 4.640 0.002 0.000 0.216 227 D C 0.830 176.987 176.300 -0.238 0.000 1.128 227 D CA 0.968 54.999 54.000 0.052 0.000 0.833 227 D CB 1.338 42.177 40.800 0.066 0.000 0.971 227 D HN 0.804 nan 8.370 nan 0.000 0.503 228 G N 0.116 108.591 108.800 -0.542 0.000 2.278 228 G HA2 0.160 4.122 3.960 0.002 0.000 0.265 228 G HA3 0.160 4.122 3.960 0.002 0.000 0.265 228 G C -1.730 172.625 174.900 -0.908 0.000 1.329 228 G CA -1.043 43.344 45.100 -1.188 0.000 1.017 228 G HN 0.026 nan 8.290 nan 0.000 0.472 229 F N -0.996 118.922 119.950 -0.054 0.000 2.631 229 F HA 0.736 5.265 4.527 0.002 0.000 0.308 229 F C -0.420 175.429 175.800 0.083 0.000 1.097 229 F CA -0.823 57.222 58.000 0.074 0.000 0.952 229 F CB 2.180 41.234 39.000 0.090 0.000 1.307 229 F HN 0.493 nan 8.300 nan 0.000 0.450 230 L N 3.259 124.642 121.223 0.267 0.000 2.295 230 L HA 0.731 5.073 4.340 0.002 0.000 0.281 230 L C -1.125 175.818 176.870 0.121 0.000 1.018 230 L CA -0.478 54.459 54.840 0.162 0.000 0.841 230 L CB 0.937 43.050 42.059 0.090 0.000 1.218 230 L HN 0.403 nan 8.230 nan 0.000 0.424 231 V N 5.383 125.383 119.914 0.143 0.000 2.509 231 V HA 0.642 4.763 4.120 0.002 0.000 0.284 231 V C 0.923 177.036 176.094 0.032 0.000 1.047 231 V CA 0.146 62.506 62.300 0.099 0.000 0.952 231 V CB 0.791 32.745 31.823 0.217 0.000 0.988 231 V HN 0.861 nan 8.190 nan 0.000 0.469 232 G N 2.880 111.688 108.800 0.014 0.000 3.199 232 G HA2 0.301 4.263 3.960 0.002 0.000 0.184 232 G HA3 0.301 4.263 3.960 0.002 0.000 0.184 232 G C 1.367 176.269 174.900 0.003 0.000 1.974 232 G CA 0.435 45.542 45.100 0.011 0.000 0.885 232 G HN 0.918 nan 8.290 nan 0.000 0.575 233 G N 0.649 109.447 108.800 -0.003 0.000 2.450 233 G HA2 0.050 4.012 3.960 0.002 0.000 0.220 233 G HA3 0.050 4.012 3.960 0.002 0.000 0.220 233 G C 1.859 176.749 174.900 -0.017 0.000 1.130 233 G CA 1.705 46.799 45.100 -0.010 0.000 0.760 233 G HN 0.819 nan 8.290 nan 0.000 0.557 234 A N 1.072 123.891 122.820 -0.003 0.000 2.168 234 A HA 0.127 4.449 4.320 0.002 0.000 0.215 234 A C 2.577 180.169 177.584 0.013 0.000 1.152 234 A CA 1.832 53.882 52.037 0.021 0.000 0.716 234 A CB -0.466 18.563 19.000 0.049 0.000 0.794 234 A HN 0.701 nan 8.150 nan 0.000 0.465 235 S N -0.277 115.362 115.700 -0.101 0.000 2.474 235 S HA -0.000 4.471 4.470 0.002 0.000 0.235 235 S C 1.375 175.820 174.600 -0.258 0.000 0.997 235 S CA 1.096 59.038 58.200 -0.431 0.000 0.949 235 S CB -0.500 62.445 63.200 -0.424 0.000 0.766 235 S HN 0.482 nan 8.310 nan 0.000 0.517 236 L N 0.029 121.159 121.223 -0.155 0.000 2.607 236 L HA 0.333 4.674 4.340 0.002 0.000 0.228 236 L C 0.569 177.358 176.870 -0.136 0.000 1.123 236 L CA 0.095 54.803 54.840 -0.218 0.000 0.890 236 L CB -0.082 41.866 42.059 -0.184 0.000 1.103 236 L HN 0.184 nan 8.230 nan 0.000 0.468 237 K N 0.030 120.398 120.400 -0.052 0.000 2.295 237 K HA 0.362 4.683 4.320 0.002 0.000 0.239 237 K C -1.749 174.884 176.600 0.055 0.000 0.991 237 K CA -1.846 54.437 56.287 -0.006 0.000 0.845 237 K CB 1.275 33.779 32.500 0.006 0.000 1.197 237 K HN -0.370 nan 8.250 nan 0.000 0.441 238 P HA -0.223 nan 4.420 nan 0.000 0.222 238 P C 0.726 178.080 177.300 0.089 0.000 1.147 238 P CA 1.350 64.490 63.100 0.066 0.000 0.790 238 P CB 0.132 31.853 31.700 0.035 0.000 0.780 239 E N -1.150 119.101 120.200 0.085 0.000 2.418 239 E HA -0.168 4.184 4.350 0.002 0.000 0.197 239 E C 1.688 178.365 176.600 0.128 0.000 1.026 239 E CA 0.073 56.520 56.400 0.079 0.000 0.862 239 E CB -0.968 28.763 29.700 0.051 0.000 0.799 239 E HN 0.073 nan 8.360 nan 0.000 0.518 240 F N 2.123 122.079 119.950 0.010 0.000 2.154 240 F HA -0.217 4.312 4.527 0.003 0.000 0.301 240 F C 1.954 177.770 175.800 0.026 0.000 1.087 240 F CA 1.105 59.120 58.000 0.024 0.000 1.274 240 F CB -0.274 38.756 39.000 0.050 0.000 1.009 240 F HN -0.110 nan 8.300 nan 0.000 0.485 241 V N 0.272 120.179 119.914 -0.013 0.000 2.287 241 V HA -0.322 3.800 4.120 0.002 0.000 0.248 241 V C 2.169 178.199 176.094 -0.106 0.000 1.053 241 V CA 2.254 64.495 62.300 -0.098 0.000 1.027 241 V CB -0.725 31.090 31.823 -0.014 0.000 0.646 241 V HN 0.237 nan 8.190 nan 0.000 0.447 242 D N -0.092 120.280 120.400 -0.048 0.000 2.144 242 D HA -0.123 4.519 4.640 0.002 0.000 0.199 242 D C 2.023 178.295 176.300 -0.045 0.000 0.984 242 D CA 1.303 55.282 54.000 -0.035 0.000 0.834 242 D CB -0.178 40.617 40.800 -0.007 0.000 0.955 242 D HN 0.428 nan 8.370 nan 0.000 0.465 243 I N 0.581 121.112 120.570 -0.065 0.000 2.252 243 I HA -0.196 3.975 4.170 0.002 0.000 0.245 243 I C 2.355 178.484 176.117 0.020 0.000 1.102 243 I CA 0.558 61.841 61.300 -0.030 0.000 1.385 243 I CB -0.088 37.883 38.000 -0.049 0.000 1.064 243 I HN -0.070 nan 8.210 nan 0.000 0.414 244 I N 1.000 121.463 120.570 -0.179 0.000 2.264 244 I HA -0.296 3.876 4.170 0.002 0.000 0.248 244 I C 1.055 177.145 176.117 -0.045 0.000 1.111 244 I CA 1.308 62.522 61.300 -0.144 0.000 1.382 244 I CB -0.382 37.436 38.000 -0.304 0.000 1.060 244 I HN 0.309 nan 8.210 nan 0.000 0.418 245 N N 0.976 119.607 118.700 -0.115 0.000 2.378 245 N HA 0.200 4.941 4.740 0.002 0.000 0.243 245 N C 1.307 176.679 175.510 -0.230 0.000 1.137 245 N CA 0.349 53.240 53.050 -0.264 0.000 0.862 245 N CB 0.564 38.936 38.487 -0.191 0.000 1.116 245 N HN 0.228 nan 8.380 nan 0.000 0.499 246 A N 0.665 123.447 122.820 -0.064 0.000 2.019 246 A HA -0.112 4.209 4.320 0.002 0.000 0.219 246 A C 1.887 179.410 177.584 -0.102 0.000 1.164 246 A CA 1.193 53.240 52.037 0.018 0.000 0.644 246 A CB -0.057 19.132 19.000 0.315 0.000 0.805 246 A HN 0.177 nan 8.150 nan 0.000 0.449 247 K N -0.531 119.694 120.400 -0.292 0.000 2.458 247 K HA 0.132 4.454 4.320 0.002 0.000 0.194 247 K C -0.046 176.580 176.600 0.042 0.000 1.024 247 K CA 0.055 56.212 56.287 -0.218 0.000 1.108 247 K CB 0.013 32.283 32.500 -0.383 0.000 0.846 247 K HN 0.733 nan 8.250 nan 0.000 0.518 248 H N 0.000 119.022 119.070 -0.081 0.000 2.539 248 H HA 0.000 4.558 4.556 0.003 0.000 0.296 248 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 248 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496