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 1lvo_1_F DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 G N 1.420 110.191 108.800 -0.049 0.000 2.728 2 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 2 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 2 G C -1.326 173.538 174.900 -0.059 0.000 1.398 2 G CA -0.725 44.341 45.100 -0.057 0.000 1.183 2 G HN 0.216 nan 8.290 nan 0.000 0.578 3 L N 3.234 124.390 121.223 -0.111 0.000 2.654 3 L HA 0.416 4.756 4.340 0.000 0.000 0.271 3 L C 0.894 177.735 176.870 -0.049 0.000 1.169 3 L CA 0.361 55.101 54.840 -0.167 0.000 0.947 3 L CB -0.378 41.478 42.059 -0.338 0.000 1.232 3 L HN 0.705 nan 8.230 nan 0.000 0.486 4 R N 3.561 124.151 120.500 0.149 0.000 2.707 4 R HA 0.483 4.823 4.340 0.000 0.000 0.272 4 R C -1.071 175.552 176.300 0.539 0.000 1.011 4 R CA -1.163 55.160 56.100 0.371 0.000 0.893 4 R CB 0.917 31.327 30.300 0.183 0.000 1.233 4 R HN 0.205 nan 8.270 nan 0.000 0.464 5 K N 2.417 123.036 120.400 0.365 0.000 2.401 5 K HA 0.253 4.573 4.320 0.000 0.000 0.278 5 K C -0.212 176.440 176.600 0.087 0.000 1.018 5 K CA 0.308 56.644 56.287 0.082 0.000 0.981 5 K CB 0.586 33.014 32.500 -0.120 0.000 0.933 5 K HN 0.606 nan 8.250 nan 0.000 0.477 6 M N 1.228 120.864 119.600 0.060 0.000 2.690 6 M HA 0.552 5.032 4.480 0.000 0.000 0.302 6 M C -0.484 175.823 176.300 0.011 0.000 1.234 6 M CA -1.158 54.173 55.300 0.052 0.000 0.853 6 M CB 2.286 34.927 32.600 0.068 0.000 1.748 6 M HN 0.523 nan 8.290 nan 0.000 0.469 7 A N 1.022 123.854 122.820 0.020 0.000 2.380 7 A HA 0.672 4.992 4.320 0.000 0.000 0.315 7 A C -1.025 176.579 177.584 0.034 0.000 1.101 7 A CA -0.704 51.328 52.037 -0.009 0.000 0.771 7 A CB 1.313 20.314 19.000 0.001 0.000 1.287 7 A HN 0.825 nan 8.150 nan 0.000 0.436 8 Q N 0.872 120.693 119.800 0.036 0.000 2.306 8 Q HA 0.342 4.682 4.340 0.000 0.000 0.241 8 Q C -2.241 173.869 176.000 0.184 0.000 0.948 8 Q CA -1.555 54.311 55.803 0.106 0.000 0.886 8 Q CB 0.119 28.931 28.738 0.122 0.000 1.227 8 Q HN 0.457 nan 8.270 nan 0.000 0.457 9 P HA -0.120 nan 4.420 nan 0.000 0.264 9 P C -0.087 177.298 177.300 0.142 0.000 1.179 9 P CA 0.493 63.664 63.100 0.119 0.000 0.763 9 P CB 0.551 32.292 31.700 0.070 0.000 0.806 10 S N 0.720 116.475 115.700 0.092 0.000 2.535 10 S HA 0.074 4.544 4.470 0.000 0.000 0.214 10 S C 2.059 176.604 174.600 -0.091 0.000 0.980 10 S CA 0.345 58.538 58.200 -0.012 0.000 0.907 10 S CB -0.742 62.499 63.200 0.068 0.000 0.790 10 S HN 0.505 nan 8.310 nan 0.000 0.510 11 G N 2.470 111.245 108.800 -0.041 0.000 2.517 11 G HA2 -0.148 3.812 3.960 0.000 0.000 0.222 11 G HA3 -0.148 3.812 3.960 0.000 0.000 0.222 11 G C 1.241 176.101 174.900 -0.067 0.000 1.109 11 G CA 0.976 46.051 45.100 -0.041 0.000 0.746 11 G HN 0.547 nan 8.290 nan 0.000 0.576 12 L N -0.134 121.024 121.223 -0.108 0.000 2.341 12 L HA 0.063 4.403 4.340 0.000 0.000 0.214 12 L C 2.567 179.372 176.870 -0.108 0.000 1.115 12 L CA 0.045 54.819 54.840 -0.111 0.000 0.820 12 L CB 0.177 42.153 42.059 -0.139 0.000 0.944 12 L HN 0.124 nan 8.230 nan 0.000 0.452 13 V N -1.148 118.667 119.914 -0.165 0.000 2.825 13 V HA -0.072 4.048 4.120 0.000 0.000 0.246 13 V C 2.088 178.158 176.094 -0.039 0.000 1.068 13 V CA 0.710 62.953 62.300 -0.095 0.000 1.088 13 V CB -0.001 31.646 31.823 -0.293 0.000 0.733 13 V HN 0.337 nan 8.190 nan 0.000 0.468 14 E N 1.277 121.450 120.200 -0.045 0.000 2.049 14 E HA -0.198 4.152 4.350 0.000 0.000 0.198 14 E C -0.545 176.061 176.600 0.010 0.000 1.007 14 E CA 1.953 58.352 56.400 -0.002 0.000 0.809 14 E CB -1.045 28.656 29.700 0.003 0.000 0.749 14 E HN 0.533 nan 8.360 nan 0.000 0.450 15 P HA -0.063 nan 4.420 nan 0.000 0.239 15 P C 0.234 177.534 177.300 -0.000 0.000 1.184 15 P CA 0.891 63.990 63.100 -0.003 0.000 0.760 15 P CB -0.047 31.632 31.700 -0.036 0.000 0.884 16 C N -0.571 118.726 119.300 -0.006 0.000 2.906 16 C HA 0.269 4.729 4.460 0.000 0.000 0.274 16 C C 1.117 176.145 174.990 0.063 0.000 1.257 16 C CA -0.435 58.575 59.018 -0.013 0.000 1.695 16 C CB -0.704 26.966 27.740 -0.117 0.000 1.958 16 C HN 0.112 nan 8.230 nan 0.000 0.619 17 I N 2.873 123.484 120.570 0.068 0.000 2.342 17 I HA 0.368 4.538 4.170 0.000 0.000 0.291 17 I C 0.201 176.359 176.117 0.068 0.000 1.010 17 I CA 0.307 61.646 61.300 0.064 0.000 1.308 17 I CB 0.601 38.637 38.000 0.060 0.000 1.400 17 I HN 0.022 nan 8.210 nan 0.000 0.488 18 V N 4.401 124.334 119.914 0.031 0.000 2.960 18 V HA 0.631 4.751 4.120 0.000 0.000 0.315 18 V C -0.094 175.957 176.094 -0.071 0.000 1.087 18 V CA -1.228 61.046 62.300 -0.043 0.000 0.982 18 V CB 2.209 33.960 31.823 -0.119 0.000 1.039 18 V HN 0.828 nan 8.190 nan 0.000 0.437 19 R N 1.616 122.045 120.500 -0.118 0.000 2.265 19 R HA 0.713 5.053 4.340 0.000 0.000 0.314 19 R C -1.555 174.687 176.300 -0.098 0.000 1.053 19 R CA -0.303 55.730 56.100 -0.110 0.000 0.931 19 R CB 1.406 31.621 30.300 -0.142 0.000 1.024 19 R HN 0.742 nan 8.270 nan 0.000 0.457 20 V N 4.283 124.168 119.914 -0.048 0.000 2.483 20 V HA 0.366 4.486 4.120 0.000 0.000 0.297 20 V C -0.638 175.493 176.094 0.063 0.000 1.027 20 V CA -0.560 61.747 62.300 0.011 0.000 0.855 20 V CB 1.683 33.511 31.823 0.009 0.000 0.995 20 V HN 0.975 nan 8.190 nan 0.000 0.424 21 S N 4.589 120.363 115.700 0.123 0.000 2.548 21 S HA 0.863 5.333 4.470 0.000 0.000 0.286 21 S C -1.436 173.273 174.600 0.182 0.000 1.098 21 S CA -0.712 57.559 58.200 0.118 0.000 0.930 21 S CB 2.271 65.508 63.200 0.062 0.000 1.070 21 S HN 0.748 nan 8.310 nan 0.000 0.480 22 Y N 0.995 121.267 120.300 -0.048 0.000 2.436 22 Y HA 0.529 5.079 4.550 0.000 0.000 0.327 22 Y C 0.592 176.415 175.900 -0.129 0.000 1.138 22 Y CA 0.628 58.619 58.100 -0.180 0.000 1.042 22 Y CB 1.176 39.438 38.460 -0.329 0.000 1.302 22 Y HN 1.527 nan 8.280 nan 0.000 0.439 23 G N 4.244 112.788 108.800 -0.426 0.000 2.583 23 G HA2 -0.388 3.572 3.960 0.000 0.000 0.292 23 G HA3 -0.388 3.572 3.960 0.000 0.000 0.292 23 G C 0.477 175.326 174.900 -0.085 0.000 1.203 23 G CA 0.645 45.618 45.100 -0.211 0.000 0.987 23 G HN 0.693 nan 8.290 nan 0.000 0.554 24 N N 2.283 120.970 118.700 -0.021 0.000 2.322 24 N HA 0.070 4.810 4.740 0.000 0.000 0.194 24 N C 0.055 175.581 175.510 0.026 0.000 1.126 24 N CA 0.175 53.224 53.050 -0.002 0.000 0.845 24 N CB -0.149 38.339 38.487 0.002 0.000 0.976 24 N HN 0.424 nan 8.380 nan 0.000 0.475 25 N N 0.577 119.308 118.700 0.052 0.000 2.434 25 N HA 0.207 4.947 4.740 0.000 0.000 0.272 25 N C -0.600 174.944 175.510 0.057 0.000 1.040 25 N CA -0.067 53.027 53.050 0.074 0.000 0.956 25 N CB 2.169 40.728 38.487 0.120 0.000 1.108 25 N HN -0.243 nan 8.380 nan 0.000 0.481 26 V N 3.546 123.478 119.914 0.030 0.000 2.531 26 V HA 0.553 4.673 4.120 0.000 0.000 0.301 26 V C -0.143 175.933 176.094 -0.031 0.000 1.034 26 V CA -0.739 61.556 62.300 -0.008 0.000 0.865 26 V CB 1.191 32.984 31.823 -0.049 0.000 0.995 26 V HN 0.527 nan 8.190 nan 0.000 0.424 27 L N 2.728 123.931 121.223 -0.032 0.000 2.598 27 L HA 0.767 5.107 4.340 0.000 0.000 0.246 27 L C -0.652 176.190 176.870 -0.047 0.000 1.124 27 L CA -0.829 53.987 54.840 -0.039 0.000 1.019 27 L CB 1.143 43.193 42.059 -0.015 0.000 1.583 27 L HN 0.346 nan 8.230 nan 0.000 0.386 28 N N -0.470 118.212 118.700 -0.030 0.000 2.370 28 N HA 0.734 5.474 4.740 0.000 0.000 0.303 28 N C -0.796 174.699 175.510 -0.023 0.000 1.103 28 N CA -0.052 52.989 53.050 -0.014 0.000 0.848 28 N CB 2.130 40.639 38.487 0.036 0.000 1.235 28 N HN 0.986 nan 8.380 nan 0.000 0.496 29 G N 0.019 108.808 108.800 -0.017 0.000 2.605 29 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 29 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 29 G C -1.583 173.321 174.900 0.006 0.000 1.304 29 G CA -0.393 44.695 45.100 -0.019 0.000 0.941 29 G HN 0.365 nan 8.290 nan 0.000 0.475 30 L N 0.727 121.952 121.223 0.002 0.000 2.319 30 L HA 0.701 5.041 4.340 0.000 0.000 0.281 30 L C -1.502 175.372 176.870 0.006 0.000 1.005 30 L CA -1.005 53.803 54.840 -0.053 0.000 0.828 30 L CB 1.323 43.275 42.059 -0.178 0.000 1.227 30 L HN 0.568 nan 8.230 nan 0.000 0.415 31 W N 8.019 129.210 121.300 -0.183 0.000 2.283 31 W HA 0.628 5.288 4.660 0.000 0.000 0.317 31 W C -1.896 174.524 176.519 -0.165 0.000 1.042 31 W CA -1.338 55.919 57.345 -0.146 0.000 1.348 31 W CB 0.672 30.070 29.460 -0.104 0.000 1.216 31 W HN 0.373 nan 8.180 nan 0.000 0.404 32 L N 8.161 129.362 121.223 -0.038 0.000 2.372 32 L HA 0.649 4.989 4.340 0.000 0.000 0.274 32 L C 0.994 177.821 176.870 -0.072 0.000 0.988 32 L CA -0.339 54.390 54.840 -0.185 0.000 0.833 32 L CB 1.334 43.267 42.059 -0.210 0.000 1.236 32 L HN 0.774 nan 8.230 nan 0.000 0.410 33 G N 3.099 111.796 108.800 -0.173 0.000 2.591 33 G HA2 -0.367 3.593 3.960 0.000 0.000 0.298 33 G HA3 -0.367 3.593 3.960 0.000 0.000 0.298 33 G C 0.400 175.334 174.900 0.055 0.000 1.195 33 G CA 0.561 45.625 45.100 -0.060 0.000 0.989 33 G HN 0.906 nan 8.290 nan 0.000 0.551 34 D N 2.031 122.500 120.400 0.115 0.000 2.342 34 D HA 0.217 4.857 4.640 0.000 0.000 0.221 34 D C 0.587 176.989 176.300 0.170 0.000 1.101 34 D CA 0.886 54.991 54.000 0.175 0.000 0.837 34 D CB -0.033 40.827 40.800 0.099 0.000 0.938 34 D HN 0.764 nan 8.370 nan 0.000 0.508 35 E N -0.638 119.674 120.200 0.187 0.000 2.312 35 E HA 0.599 4.949 4.350 0.000 0.000 0.267 35 E C -1.108 175.588 176.600 0.160 0.000 0.894 35 E CA -1.255 55.213 56.400 0.114 0.000 0.773 35 E CB 3.020 32.752 29.700 0.052 0.000 1.241 35 E HN -0.175 nan 8.360 nan 0.000 0.432 36 V N 2.695 122.625 119.914 0.025 0.000 2.531 36 V HA 0.394 4.514 4.120 0.000 0.000 0.301 36 V C -0.640 175.427 176.094 -0.044 0.000 1.034 36 V CA -0.575 61.718 62.300 -0.012 0.000 0.865 36 V CB 1.347 33.086 31.823 -0.140 0.000 0.995 36 V HN 0.543 nan 8.190 nan 0.000 0.424 37 I N 5.461 126.022 120.570 -0.014 0.000 2.377 37 I HA 0.733 4.903 4.170 0.000 0.000 0.293 37 I C 0.063 176.176 176.117 -0.007 0.000 0.987 37 I CA -0.235 61.068 61.300 0.006 0.000 1.185 37 I CB 1.498 39.558 38.000 0.100 0.000 1.341 37 I HN 0.867 nan 8.210 nan 0.000 0.455 38 C N 3.937 123.201 119.300 -0.059 0.000 3.332 38 C HA 0.676 5.136 4.460 0.000 0.000 0.329 38 C C -2.985 171.873 174.990 -0.219 0.000 1.434 38 C CA -2.277 56.667 59.018 -0.123 0.000 1.314 38 C CB 1.656 29.332 27.740 -0.107 0.000 1.664 38 C HN 0.387 nan 8.230 nan 0.000 0.457 39 P HA 0.278 nan 4.420 nan 0.000 0.271 39 P C 0.670 177.731 177.300 -0.399 0.000 1.220 39 P CA -0.035 62.680 63.100 -0.641 0.000 0.768 39 P CB 0.495 31.537 31.700 -1.098 0.000 0.848 40 R N 4.559 124.923 120.500 -0.227 0.000 2.189 40 R HA -0.152 4.188 4.340 0.000 0.000 0.223 40 R C 1.579 177.936 176.300 0.094 0.000 1.092 40 R CA 1.246 57.301 56.100 -0.075 0.000 0.989 40 R CB -0.943 29.194 30.300 -0.272 0.000 0.876 40 R HN 0.621 nan 8.270 nan 0.000 0.457 41 H N -0.012 119.147 119.070 0.149 0.000 2.560 41 H HA 0.000 4.557 4.556 0.000 0.000 0.283 41 H C 1.658 177.060 175.328 0.123 0.000 1.028 41 H CA 0.822 57.023 56.048 0.255 0.000 1.221 41 H CB -0.041 29.839 29.762 0.196 0.000 1.363 41 H HN 0.169 nan 8.280 nan 0.000 0.594 42 V N 1.254 121.170 119.914 0.005 0.000 2.759 42 V HA -0.138 3.982 4.120 0.000 0.000 0.256 42 V C 2.178 178.315 176.094 0.071 0.000 1.080 42 V CA 1.059 63.404 62.300 0.076 0.000 1.101 42 V CB -0.650 31.196 31.823 0.038 0.000 0.698 42 V HN 0.503 nan 8.190 nan 0.000 0.477 43 I N 0.310 120.893 120.570 0.022 0.000 3.251 43 I HA 0.212 4.382 4.170 0.000 0.000 0.277 43 I C 1.303 177.394 176.117 -0.043 0.000 1.268 43 I CA 0.480 61.666 61.300 -0.190 0.000 1.449 43 I CB -0.160 37.789 38.000 -0.085 0.000 1.083 43 I HN 0.380 nan 8.210 nan 0.000 0.464 44 A N 0.298 123.153 122.820 0.059 0.000 2.450 44 A HA 0.162 4.482 4.320 0.000 0.000 0.255 44 A C 1.470 179.068 177.584 0.025 0.000 1.096 44 A CA 0.468 52.501 52.037 -0.007 0.000 0.778 44 A CB 0.307 19.281 19.000 -0.044 0.000 1.031 44 A HN 0.489 nan 8.150 nan 0.000 0.494 45 S N 1.003 116.704 115.700 0.001 0.000 2.428 45 S HA -0.032 4.438 4.470 0.000 0.000 0.230 45 S C 0.327 174.926 174.600 -0.002 0.000 1.014 45 S CA 1.192 59.401 58.200 0.016 0.000 0.957 45 S CB -0.039 63.165 63.200 0.006 0.000 0.784 45 S HN 0.748 nan 8.310 nan 0.000 0.499 46 D N -0.206 120.178 120.400 -0.026 0.000 2.336 46 D HA 0.369 5.009 4.640 0.000 0.000 0.248 46 D C 0.402 176.677 176.300 -0.043 0.000 1.326 46 D CA -0.268 53.716 54.000 -0.028 0.000 0.973 46 D CB 1.322 42.103 40.800 -0.031 0.000 1.255 46 D HN -0.087 nan 8.370 nan 0.000 0.558 47 T N 0.958 115.494 114.554 -0.030 0.000 2.833 47 T HA -0.138 4.212 4.350 0.000 0.000 0.269 47 T C 1.880 176.551 174.700 -0.048 0.000 1.054 47 T CA 2.257 64.330 62.100 -0.046 0.000 1.135 47 T CB -0.030 68.808 68.868 -0.050 0.000 0.869 47 T HN 0.642 nan 8.240 nan 0.000 0.466 48 T N -0.279 114.254 114.554 -0.034 0.000 2.962 48 T HA 0.067 4.417 4.350 0.000 0.000 0.270 48 T C 1.002 175.685 174.700 -0.028 0.000 1.088 48 T CA 0.520 62.604 62.100 -0.027 0.000 1.127 48 T CB 0.065 68.923 68.868 -0.017 0.000 0.883 48 T HN 0.273 nan 8.240 nan 0.000 0.493 49 R N -0.155 120.323 120.500 -0.036 0.000 2.902 49 R HA 0.659 4.999 4.340 0.000 0.000 0.258 49 R C -0.756 175.515 176.300 -0.049 0.000 1.071 49 R CA -0.995 55.084 56.100 -0.035 0.000 1.024 49 R CB 1.639 31.920 30.300 -0.032 0.000 1.184 49 R HN 0.077 nan 8.270 nan 0.000 0.492 50 V N 2.582 122.471 119.914 -0.042 0.000 2.752 50 V HA -0.020 4.100 4.120 0.000 0.000 0.306 50 V C -0.215 175.822 176.094 -0.094 0.000 1.099 50 V CA 0.983 63.253 62.300 -0.051 0.000 1.240 50 V CB 0.015 31.817 31.823 -0.035 0.000 0.887 50 V HN 0.438 nan 8.190 nan 0.000 0.499 51 I N 6.601 127.083 120.570 -0.147 0.000 2.404 51 I HA 0.368 4.538 4.170 0.000 0.000 0.293 51 I C 0.097 176.042 176.117 -0.287 0.000 0.992 51 I CA -0.405 60.716 61.300 -0.299 0.000 1.149 51 I CB 1.541 39.186 38.000 -0.592 0.000 1.315 51 I HN 0.573 nan 8.210 nan 0.000 0.446 52 N N 5.830 124.397 118.700 -0.221 0.000 2.678 52 N HA 0.156 4.896 4.740 0.000 0.000 0.231 52 N C 0.333 175.792 175.510 -0.085 0.000 1.038 52 N CA -0.107 52.886 53.050 -0.096 0.000 0.932 52 N CB 0.495 38.960 38.487 -0.036 0.000 1.176 52 N HN 0.471 nan 8.380 nan 0.000 0.511 53 Y N 1.318 121.623 120.300 0.009 0.000 2.274 53 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 53 Y C 2.298 178.329 175.900 0.218 0.000 1.145 53 Y CA 1.119 59.247 58.100 0.046 0.000 1.203 53 Y CB 0.243 38.575 38.460 -0.213 0.000 0.984 53 Y HN 0.584 nan 8.280 nan 0.000 0.533 54 E N 0.448 120.821 120.200 0.287 0.000 2.051 54 E HA -0.261 4.089 4.350 0.000 0.000 0.192 54 E C 2.184 178.873 176.600 0.148 0.000 0.991 54 E CA 1.186 57.726 56.400 0.233 0.000 0.799 54 E CB -0.262 29.521 29.700 0.139 0.000 0.748 54 E HN 0.434 nan 8.360 nan 0.000 0.449 55 N N 0.085 118.841 118.700 0.094 0.000 2.188 55 N HA -0.166 4.574 4.740 0.000 0.000 0.184 55 N C 1.580 177.120 175.510 0.050 0.000 1.018 55 N CA 0.924 54.005 53.050 0.052 0.000 0.858 55 N CB 0.078 38.578 38.487 0.022 0.000 0.989 55 N HN 0.208 nan 8.380 nan 0.000 0.426 56 E N 0.545 120.783 120.200 0.063 0.000 2.204 56 E HA -0.174 4.176 4.350 0.000 0.000 0.194 56 E C 1.792 178.429 176.600 0.061 0.000 0.989 56 E CA 0.628 57.059 56.400 0.050 0.000 0.824 56 E CB -0.188 29.534 29.700 0.037 0.000 0.756 56 E HN 0.401 nan 8.360 nan 0.000 0.477 57 M N 0.708 120.370 119.600 0.103 0.000 2.123 57 M HA -0.041 4.439 4.480 0.000 0.000 0.263 57 M C 2.088 178.376 176.300 -0.020 0.000 1.069 57 M CA 1.427 56.714 55.300 -0.021 0.000 1.133 57 M CB -0.333 32.180 32.600 -0.145 0.000 1.356 57 M HN -0.183 nan 8.290 nan 0.000 0.415 58 S N 0.136 115.842 115.700 0.010 0.000 2.420 58 S HA -0.107 4.363 4.470 0.000 0.000 0.237 58 S C 1.696 176.306 174.600 0.017 0.000 1.023 58 S CA 1.508 59.715 58.200 0.011 0.000 0.991 58 S CB -0.678 62.534 63.200 0.019 0.000 0.792 58 S HN 0.769 nan 8.310 nan 0.000 0.488 59 S N -0.031 115.682 115.700 0.021 0.000 2.568 59 S HA 0.298 4.768 4.470 0.000 0.000 0.232 59 S C 0.280 174.907 174.600 0.044 0.000 0.975 59 S CA -0.485 57.733 58.200 0.030 0.000 0.949 59 S CB -0.130 63.087 63.200 0.029 0.000 0.829 59 S HN 0.173 nan 8.310 nan 0.000 0.479 60 V N 2.515 122.447 119.914 0.029 0.000 2.963 60 V HA 0.356 4.476 4.120 0.000 0.000 0.306 60 V C -0.199 175.951 176.094 0.093 0.000 1.077 60 V CA -0.060 62.265 62.300 0.042 0.000 1.124 60 V CB 0.690 32.508 31.823 -0.009 0.000 0.987 60 V HN 0.534 nan 8.190 nan 0.000 0.487 61 R N 5.699 126.269 120.500 0.116 0.000 2.473 61 R HA 0.340 4.680 4.340 0.000 0.000 0.303 61 R C 0.613 176.976 176.300 0.105 0.000 1.002 61 R CA -0.636 55.508 56.100 0.074 0.000 0.884 61 R CB 1.397 31.661 30.300 -0.060 0.000 1.173 61 R HN 0.704 nan 8.270 nan 0.000 0.464 62 L N 2.731 124.103 121.223 0.248 0.000 2.189 62 L HA -0.258 4.082 4.340 0.000 0.000 0.214 62 L C 2.380 179.440 176.870 0.316 0.000 1.097 62 L CA 1.389 56.456 54.840 0.378 0.000 0.764 62 L CB -0.582 41.619 42.059 0.236 0.000 0.900 62 L HN 0.697 nan 8.230 nan 0.000 0.436 63 H N -1.446 117.716 119.070 0.153 0.000 2.546 63 H HA -0.013 4.543 4.556 0.000 0.000 0.277 63 H C 1.300 176.650 175.328 0.037 0.000 1.004 63 H CA 0.742 56.840 56.048 0.084 0.000 1.231 63 H CB -0.299 29.478 29.762 0.026 0.000 1.382 63 H HN 0.361 nan 8.280 nan 0.000 0.580 64 N N 0.621 119.055 118.700 -0.444 0.000 2.416 64 N HA -0.012 4.728 4.740 0.000 0.000 0.177 64 N C -0.091 175.225 175.510 -0.323 0.000 1.036 64 N CA 0.068 52.786 53.050 -0.554 0.000 0.901 64 N CB -0.161 37.750 38.487 -0.960 0.000 0.976 64 N HN 0.168 nan 8.380 nan 0.000 0.444 65 F N 0.514 120.509 119.950 0.076 0.000 2.471 65 F HA 0.099 4.626 4.527 0.000 0.000 0.353 65 F C 1.118 176.967 175.800 0.081 0.000 1.113 65 F CA -0.033 58.072 58.000 0.176 0.000 1.262 65 F CB 0.823 39.913 39.000 0.150 0.000 1.146 65 F HN -0.278 nan 8.300 nan 0.000 0.578 66 S N 3.058 118.937 115.700 0.299 0.000 2.707 66 S HA 0.660 5.130 4.470 0.000 0.000 0.312 66 S C -1.305 173.400 174.600 0.174 0.000 1.116 66 S CA -0.588 57.768 58.200 0.260 0.000 1.078 66 S CB 0.634 63.983 63.200 0.249 0.000 0.997 66 S HN 0.354 nan 8.310 nan 0.000 0.477 67 V N 5.109 125.084 119.914 0.101 0.000 2.444 67 V HA 0.774 4.894 4.120 0.000 0.000 0.294 67 V C -0.233 175.704 176.094 -0.262 0.000 1.022 67 V CA -0.496 61.748 62.300 -0.095 0.000 0.850 67 V CB 1.447 33.176 31.823 -0.156 0.000 0.992 67 V HN 0.973 nan 8.190 nan 0.000 0.426 68 S N 3.561 119.020 115.700 -0.401 0.000 2.618 68 S HA 0.871 5.341 4.470 0.000 0.000 0.277 68 S C -1.074 173.299 174.600 -0.378 0.000 1.138 68 S CA -1.054 56.796 58.200 -0.583 0.000 0.844 68 S CB 2.555 65.037 63.200 -1.196 0.000 1.127 68 S HN 0.543 nan 8.310 nan 0.000 0.474 69 K N 1.130 121.350 120.400 -0.299 0.000 2.626 69 K HA 0.467 4.787 4.320 0.000 0.000 0.223 69 K C -0.921 175.626 176.600 -0.089 0.000 0.992 69 K CA -0.139 56.077 56.287 -0.119 0.000 1.024 69 K CB -1.081 31.436 32.500 0.029 0.000 1.225 69 K HN 0.850 nan 8.250 nan 0.000 0.498 70 N N 4.611 123.254 118.700 -0.095 0.000 2.771 70 N HA -0.225 4.515 4.740 0.000 0.000 0.249 70 N C -0.480 174.993 175.510 -0.062 0.000 1.069 70 N CA 0.574 53.592 53.050 -0.052 0.000 0.688 70 N CB -0.886 37.599 38.487 -0.003 0.000 0.928 70 N HN 0.898 nan 8.380 nan 0.000 0.551 71 N N -3.301 115.319 118.700 -0.133 0.000 2.884 71 N HA -0.183 4.557 4.740 0.000 0.000 0.210 71 N C -0.345 175.130 175.510 -0.057 0.000 0.941 71 N CA 1.544 54.557 53.050 -0.062 0.000 1.131 71 N CB -0.564 37.952 38.487 0.049 0.000 0.965 71 N HN 0.184 nan 8.380 nan 0.000 0.591 72 V N 3.244 123.102 119.914 -0.093 0.000 2.427 72 V HA 0.254 4.374 4.120 0.000 0.000 0.268 72 V C 0.455 176.458 176.094 -0.152 0.000 1.046 72 V CA 0.110 62.409 62.300 -0.002 0.000 0.970 72 V CB -0.238 31.596 31.823 0.018 0.000 1.001 72 V HN 0.035 nan 8.190 nan 0.000 0.476 73 F N 5.010 124.932 119.950 -0.048 0.000 2.370 73 F HA 0.606 5.133 4.527 0.000 0.000 0.324 73 F C 0.361 176.089 175.800 -0.119 0.000 1.116 73 F CA -0.514 57.438 58.000 -0.080 0.000 1.123 73 F CB 0.774 39.746 39.000 -0.048 0.000 1.238 73 F HN 0.219 nan 8.300 nan 0.000 0.536 74 L N 0.503 121.709 121.223 -0.028 0.000 2.323 74 L HA 0.766 5.106 4.340 0.000 0.000 0.265 74 L C 0.171 177.021 176.870 -0.034 0.000 1.012 74 L CA -0.978 53.787 54.840 -0.125 0.000 0.820 74 L CB 2.056 43.883 42.059 -0.388 0.000 1.334 74 L HN 0.715 nan 8.230 nan 0.000 0.427 75 G N 0.451 109.229 108.800 -0.036 0.000 2.379 75 G HA2 0.565 4.525 3.960 0.000 0.000 0.327 75 G HA3 0.565 4.525 3.960 0.000 0.000 0.327 75 G C -0.947 173.933 174.900 -0.034 0.000 1.145 75 G CA -0.366 44.733 45.100 -0.002 0.000 0.905 75 G HN 0.245 nan 8.290 nan 0.000 0.466 76 V N 2.470 122.373 119.914 -0.019 0.000 2.465 76 V HA 0.222 4.342 4.120 0.000 0.000 0.279 76 V C 1.327 177.404 176.094 -0.028 0.000 1.045 76 V CA -0.178 62.080 62.300 -0.070 0.000 0.938 76 V CB 1.352 33.100 31.823 -0.124 0.000 0.986 76 V HN 0.768 nan 8.190 nan 0.000 0.467 77 V N 1.327 121.213 119.914 -0.047 0.000 3.212 77 V HA 0.378 4.498 4.120 0.000 0.000 0.244 77 V C 0.622 176.700 176.094 -0.027 0.000 1.151 77 V CA 0.892 63.180 62.300 -0.020 0.000 1.119 77 V CB 0.308 32.122 31.823 -0.014 0.000 0.838 77 V HN 0.873 nan 8.190 nan 0.000 0.470 78 S N -0.747 114.915 115.700 -0.064 0.000 2.643 78 S HA 0.897 5.367 4.470 0.000 0.000 0.270 78 S C -0.844 173.677 174.600 -0.131 0.000 1.166 78 S CA -0.149 58.010 58.200 -0.069 0.000 0.815 78 S CB 1.666 64.833 63.200 -0.054 0.000 1.139 78 S HN 1.744 nan 8.310 nan 0.000 0.472 79 A N 0.571 123.311 122.820 -0.134 0.000 2.459 79 A HA 0.912 5.232 4.320 0.000 0.000 0.296 79 A C -0.849 176.620 177.584 -0.191 0.000 1.039 79 A CA -0.714 51.205 52.037 -0.196 0.000 0.698 79 A CB 1.553 20.421 19.000 -0.219 0.000 1.261 79 A HN 0.808 nan 8.150 nan 0.000 0.405 80 R N 0.223 120.612 120.500 -0.185 0.000 2.771 80 R HA 0.566 4.906 4.340 0.000 0.000 0.274 80 R C -1.618 174.611 176.300 -0.118 0.000 0.987 80 R CA -0.458 55.533 56.100 -0.181 0.000 0.908 80 R CB 1.698 31.943 30.300 -0.092 0.000 1.213 80 R HN 0.747 nan 8.270 nan 0.000 0.468 81 Y N 0.980 121.248 120.300 -0.055 0.000 2.320 81 Y HA 0.347 4.897 4.550 0.000 0.000 0.324 81 Y C 0.367 176.219 175.900 -0.079 0.000 1.190 81 Y CA -0.406 57.648 58.100 -0.076 0.000 1.215 81 Y CB 1.584 39.997 38.460 -0.079 0.000 1.221 81 Y HN 0.177 nan 8.280 nan 0.000 0.486 82 K N 2.638 123.086 120.400 0.080 0.000 2.664 82 K HA 0.424 4.744 4.320 0.000 0.000 0.234 82 K C 0.258 176.822 176.600 -0.061 0.000 0.980 82 K CA 0.275 56.560 56.287 -0.003 0.000 0.996 82 K CB 0.576 33.059 32.500 -0.029 0.000 1.190 82 K HN 0.943 nan 8.250 nan 0.000 0.479 83 G N 1.668 110.417 108.800 -0.084 0.000 2.574 83 G HA2 -0.361 3.599 3.960 0.000 0.000 0.301 83 G HA3 -0.361 3.599 3.960 0.000 0.000 0.301 83 G C 0.462 175.216 174.900 -0.243 0.000 1.166 83 G CA 0.477 45.483 45.100 -0.156 0.000 0.971 83 G HN 0.930 nan 8.290 nan 0.000 0.542 84 V N -1.194 118.560 119.914 -0.267 0.000 3.483 84 V HA 0.461 4.581 4.120 0.000 0.000 0.301 84 V C 0.390 176.391 176.094 -0.154 0.000 1.389 84 V CA 0.455 62.557 62.300 -0.330 0.000 1.101 84 V CB 0.114 31.700 31.823 -0.395 0.000 0.971 84 V HN 0.494 nan 8.190 nan 0.000 0.434 85 N N 1.670 120.299 118.700 -0.118 0.000 2.456 85 N HA 0.625 5.365 4.740 0.000 0.000 0.296 85 N C -0.998 174.510 175.510 -0.003 0.000 1.102 85 N CA -0.384 52.629 53.050 -0.061 0.000 0.924 85 N CB 2.333 40.780 38.487 -0.066 0.000 1.186 85 N HN 0.313 nan 8.380 nan 0.000 0.492 86 L N 1.706 122.930 121.223 0.003 0.000 2.295 86 L HA 0.498 4.838 4.340 0.000 0.000 0.285 86 L C -1.103 175.750 176.870 -0.028 0.000 1.035 86 L CA -0.567 54.310 54.840 0.062 0.000 0.806 86 L CB 1.209 43.306 42.059 0.063 0.000 1.214 86 L HN 0.245 nan 8.230 nan 0.000 0.426 87 V N 6.853 126.738 119.914 -0.048 0.000 2.334 87 V HA 0.385 4.505 4.120 0.000 0.000 0.281 87 V C -0.063 175.950 176.094 -0.135 0.000 1.016 87 V CA -0.521 61.734 62.300 -0.074 0.000 0.832 87 V CB 1.215 33.008 31.823 -0.048 0.000 0.999 87 V HN 0.585 nan 8.190 nan 0.000 0.439 88 L N 5.837 126.957 121.223 -0.171 0.000 2.265 88 L HA 0.522 4.862 4.340 0.000 0.000 0.289 88 L C 0.184 176.965 176.870 -0.149 0.000 1.033 88 L CA -0.760 53.935 54.840 -0.241 0.000 0.814 88 L CB 1.121 42.958 42.059 -0.370 0.000 1.203 88 L HN 0.442 nan 8.230 nan 0.000 0.423 89 K N 3.817 124.144 120.400 -0.121 0.000 2.322 89 K HA 0.380 4.700 4.320 0.000 0.000 0.283 89 K C -0.121 176.436 176.600 -0.072 0.000 1.042 89 K CA -0.221 56.029 56.287 -0.062 0.000 0.958 89 K CB 1.880 34.354 32.500 -0.043 0.000 0.984 89 K HN 0.456 nan 8.250 nan 0.000 0.473 90 V N -0.886 119.005 119.914 -0.038 0.000 3.096 90 V HA 0.349 4.469 4.120 0.000 0.000 0.319 90 V C 0.885 176.983 176.094 0.007 0.000 1.103 90 V CA -0.950 61.318 62.300 -0.053 0.000 1.016 90 V CB 1.544 33.288 31.823 -0.131 0.000 1.090 90 V HN 0.839 nan 8.190 nan 0.000 0.449 91 N N -0.122 118.580 118.700 0.003 0.000 2.370 91 N HA 0.132 4.872 4.740 0.000 0.000 0.198 91 N C 0.045 175.599 175.510 0.072 0.000 1.156 91 N CA -0.416 52.653 53.050 0.032 0.000 0.839 91 N CB 0.187 38.687 38.487 0.021 0.000 0.989 91 N HN 0.841 nan 8.380 nan 0.000 0.468 92 Q N 0.261 120.138 119.800 0.128 0.000 2.379 92 Q HA 0.383 4.723 4.340 0.000 0.000 0.278 92 Q C -1.466 174.761 176.000 0.378 0.000 1.068 92 Q CA -0.956 54.984 55.803 0.229 0.000 0.816 92 Q CB 2.988 31.890 28.738 0.272 0.000 1.387 92 Q HN -0.085 nan 8.270 nan 0.000 0.413 93 V N 2.301 122.360 119.914 0.241 0.000 2.465 93 V HA 0.137 4.257 4.120 0.000 0.000 0.279 93 V C 0.032 176.069 176.094 -0.094 0.000 1.045 93 V CA -0.555 61.808 62.300 0.104 0.000 0.938 93 V CB 1.346 33.180 31.823 0.017 0.000 0.986 93 V HN 0.660 nan 8.190 nan 0.000 0.467 94 N N 8.186 126.492 118.700 -0.657 0.000 2.438 94 N HA 0.115 4.855 4.740 0.000 0.000 0.267 94 N C -1.125 174.011 175.510 -0.625 0.000 1.222 94 N CA -1.613 50.565 53.050 -1.454 0.000 0.930 94 N CB 1.399 38.700 38.487 -1.977 0.000 1.083 94 N HN 0.345 nan 8.380 nan 0.000 0.476 95 P HA -0.055 nan 4.420 nan 0.000 0.223 95 P C -0.159 177.016 177.300 -0.210 0.000 1.151 95 P CA 0.935 63.905 63.100 -0.216 0.000 0.787 95 P CB 0.426 32.054 31.700 -0.119 0.000 0.788 96 N N -0.311 118.224 118.700 -0.275 0.000 2.295 96 N HA 0.044 4.784 4.740 0.000 0.000 0.221 96 N C -0.121 175.267 175.510 -0.203 0.000 1.129 96 N CA 0.257 53.188 53.050 -0.199 0.000 0.836 96 N CB -0.281 38.111 38.487 -0.158 0.000 1.040 96 N HN 0.053 nan 8.380 nan 0.000 0.494 97 T N 3.883 118.293 114.554 -0.241 0.000 2.793 97 T HA 0.097 4.447 4.350 0.000 0.000 0.289 97 T C -1.832 172.829 174.700 -0.065 0.000 0.956 97 T CA -0.554 61.438 62.100 -0.180 0.000 1.177 97 T CB 0.814 69.582 68.868 -0.168 0.000 0.897 97 T HN 0.220 nan 8.240 nan 0.000 0.533 98 P HA 0.317 nan 4.420 nan 0.000 0.278 98 P C -0.226 177.128 177.300 0.089 0.000 1.266 98 P CA -0.646 62.454 63.100 -0.000 0.000 0.807 98 P CB 0.736 32.414 31.700 -0.036 0.000 1.094 99 E N 1.147 121.340 120.200 -0.011 0.000 2.384 99 E HA 0.119 4.469 4.350 0.000 0.000 0.266 99 E C -0.124 176.419 176.600 -0.094 0.000 1.012 99 E CA 0.417 56.772 56.400 -0.074 0.000 0.901 99 E CB 0.031 29.660 29.700 -0.119 0.000 0.967 99 E HN 0.518 nan 8.360 nan 0.000 0.435 100 H N 1.392 120.300 119.070 -0.269 0.000 2.948 100 H HA 0.602 5.158 4.556 0.000 0.000 0.315 100 H C -0.933 174.102 175.328 -0.488 0.000 1.360 100 H CA -1.071 54.724 56.048 -0.423 0.000 1.125 100 H CB 0.800 30.337 29.762 -0.375 0.000 1.844 100 H HN 0.427 nan 8.280 nan 0.000 0.529 101 K N 0.355 120.410 120.400 -0.575 0.000 2.509 101 K HA 0.516 4.836 4.320 0.000 0.000 0.266 101 K C -1.533 174.834 176.600 -0.389 0.000 0.987 101 K CA -0.717 55.273 56.287 -0.494 0.000 0.868 101 K CB 2.676 34.909 32.500 -0.445 0.000 1.421 101 K HN 0.283 nan 8.250 nan 0.000 0.444 102 F N 1.635 121.732 119.950 0.245 0.000 2.495 102 F HA 0.455 4.982 4.527 0.000 0.000 0.327 102 F C -0.064 175.927 175.800 0.317 0.000 1.103 102 F CA -0.608 57.593 58.000 0.335 0.000 0.949 102 F CB 1.911 41.092 39.000 0.302 0.000 1.142 102 F HN 0.370 nan 8.300 nan 0.000 0.457 103 K N 0.170 120.872 120.400 0.502 0.000 2.579 103 K HA 0.694 5.014 4.320 0.000 0.000 0.284 103 K C -1.676 175.076 176.600 0.254 0.000 0.990 103 K CA -1.027 55.437 56.287 0.296 0.000 0.880 103 K CB 1.810 34.404 32.500 0.156 0.000 1.488 103 K HN 0.403 nan 8.250 nan 0.000 0.425 104 S N 1.277 117.079 115.700 0.171 0.000 2.541 104 S HA 0.417 4.887 4.470 0.000 0.000 0.283 104 S C -0.033 174.669 174.600 0.170 0.000 1.196 104 S CA -0.921 57.407 58.200 0.214 0.000 1.062 104 S CB 0.516 63.786 63.200 0.117 0.000 1.009 104 S HN 0.390 nan 8.310 nan 0.000 0.502 105 I N 2.943 123.628 120.570 0.191 0.000 2.428 105 I HA 0.292 4.462 4.170 0.000 0.000 0.289 105 I C 0.568 176.744 176.117 0.099 0.000 1.019 105 I CA -0.226 61.068 61.300 -0.009 0.000 1.351 105 I CB 0.799 38.584 38.000 -0.359 0.000 1.412 105 I HN 0.560 nan 8.210 nan 0.000 0.513 106 K N 3.638 124.079 120.400 0.069 0.000 2.095 106 K HA 0.623 4.943 4.320 0.000 0.000 0.252 106 K C -0.082 176.560 176.600 0.070 0.000 0.977 106 K CA -0.734 55.604 56.287 0.086 0.000 0.900 106 K CB 1.335 33.873 32.500 0.063 0.000 1.060 106 K HN 0.709 nan 8.250 nan 0.000 0.449 107 A N 0.668 123.532 122.820 0.074 0.000 2.603 107 A HA 0.240 4.560 4.320 0.000 0.000 0.235 107 A C 1.231 178.842 177.584 0.044 0.000 1.035 107 A CA 1.264 53.334 52.037 0.056 0.000 0.755 107 A CB -0.980 18.050 19.000 0.051 0.000 0.954 107 A HN 0.958 nan 8.150 nan 0.000 0.511 108 G N 1.326 110.144 108.800 0.030 0.000 2.212 108 G HA2 -0.235 3.725 3.960 0.000 0.000 0.266 108 G HA3 -0.235 3.725 3.960 0.000 0.000 0.266 108 G C 0.046 174.967 174.900 0.036 0.000 0.978 108 G CA 0.701 45.819 45.100 0.029 0.000 0.632 108 G HN 0.972 nan 8.290 nan 0.000 0.537 109 E N 0.622 120.851 120.200 0.049 0.000 2.277 109 E HA 0.596 4.946 4.350 0.000 0.000 0.274 109 E C -0.214 176.441 176.600 0.092 0.000 1.022 109 E CA -0.335 56.102 56.400 0.061 0.000 0.853 109 E CB 1.475 31.210 29.700 0.058 0.000 1.086 109 E HN 0.132 nan 8.360 nan 0.000 0.397 110 S N 1.221 116.958 115.700 0.061 0.000 2.654 110 S HA 0.702 5.172 4.470 0.000 0.000 0.283 110 S C -0.700 173.987 174.600 0.146 0.000 1.180 110 S CA -0.649 57.554 58.200 0.005 0.000 1.021 110 S CB 0.359 63.519 63.200 -0.067 0.000 1.018 110 S HN 0.477 nan 8.310 nan 0.000 0.532 111 F N -0.807 119.034 119.950 -0.182 0.000 2.877 111 F HA 0.573 5.100 4.527 0.000 0.000 0.319 111 F C -1.212 174.397 175.800 -0.318 0.000 1.174 111 F CA -1.327 56.539 58.000 -0.224 0.000 0.903 111 F CB 0.914 39.807 39.000 -0.177 0.000 1.357 111 F HN 0.340 nan 8.300 nan 0.000 0.472 112 N N 1.530 120.061 118.700 -0.283 0.000 2.405 112 N HA 0.498 5.238 4.740 0.000 0.000 0.299 112 N C -1.470 173.787 175.510 -0.422 0.000 1.075 112 N CA -0.472 52.254 53.050 -0.540 0.000 0.884 112 N CB 2.591 40.559 38.487 -0.866 0.000 1.194 112 N HN 0.374 nan 8.380 nan 0.000 0.491 113 I N 2.208 122.481 120.570 -0.494 0.000 2.362 113 I HA 0.224 4.394 4.170 0.000 0.000 0.289 113 I C -0.197 175.800 176.117 -0.200 0.000 0.994 113 I CA -0.722 60.367 61.300 -0.353 0.000 1.158 113 I CB 1.334 38.819 38.000 -0.858 0.000 1.315 113 I HN 0.344 nan 8.210 nan 0.000 0.451 114 L N 7.412 128.747 121.223 0.186 0.000 2.270 114 L HA 0.582 4.922 4.340 0.000 0.000 0.286 114 L C 0.323 177.301 176.870 0.179 0.000 1.059 114 L CA -0.227 54.736 54.840 0.206 0.000 0.839 114 L CB 0.652 42.877 42.059 0.277 0.000 1.221 114 L HN 0.657 nan 8.230 nan 0.000 0.431 115 A N 4.881 127.777 122.820 0.127 0.000 2.362 115 A HA 0.566 4.886 4.320 0.000 0.000 0.276 115 A C -0.329 177.389 177.584 0.223 0.000 1.153 115 A CA -0.323 51.850 52.037 0.226 0.000 0.813 115 A CB -0.085 19.064 19.000 0.248 0.000 1.081 115 A HN 0.802 nan 8.150 nan 0.000 0.507 116 C N 1.560 121.009 119.300 0.249 0.000 2.507 116 C HA 0.568 5.028 4.460 0.000 0.000 0.319 116 C C -0.671 174.475 174.990 0.260 0.000 1.208 116 C CA -0.617 58.530 59.018 0.216 0.000 1.619 116 C CB 0.783 28.620 27.740 0.162 0.000 2.230 116 C HN 0.794 nan 8.230 nan 0.000 0.492 117 Y N 2.079 122.436 120.300 0.096 0.000 2.334 117 Y HA 0.331 4.881 4.550 0.000 0.000 0.336 117 Y C 0.863 176.801 175.900 0.064 0.000 0.960 117 Y CA -0.338 57.812 58.100 0.084 0.000 1.164 117 Y CB 0.337 38.840 38.460 0.072 0.000 1.155 117 Y HN 0.923 nan 8.280 nan 0.000 0.478 118 E N 4.299 124.195 120.200 -0.506 0.000 2.199 118 E HA -0.291 4.059 4.350 0.000 0.000 0.208 118 E C 1.073 177.581 176.600 -0.152 0.000 1.310 118 E CA 0.919 57.097 56.400 -0.369 0.000 0.709 118 E CB -1.305 28.070 29.700 -0.542 0.000 1.127 118 E HN 1.183 nan 8.360 nan 0.000 0.354 119 G N -0.906 107.849 108.800 -0.075 0.000 2.176 119 G HA2 -0.379 3.581 3.960 0.000 0.000 0.253 119 G HA3 -0.379 3.581 3.960 0.000 0.000 0.253 119 G C 0.192 175.096 174.900 0.007 0.000 0.979 119 G CA 0.109 45.187 45.100 -0.037 0.000 0.641 119 G HN 0.653 nan 8.290 nan 0.000 0.530 120 C N 2.256 121.580 119.300 0.041 0.000 2.293 120 C HA 0.697 5.157 4.460 0.000 0.000 0.323 120 C C -2.169 172.891 174.990 0.116 0.000 1.240 120 C CA -2.340 56.725 59.018 0.078 0.000 1.497 120 C CB 0.707 28.505 27.740 0.097 0.000 2.171 120 C HN 0.249 nan 8.230 nan 0.000 0.465 121 P HA 0.171 nan 4.420 nan 0.000 0.261 121 P C 0.452 177.822 177.300 0.116 0.000 1.183 121 P CA 0.849 64.015 63.100 0.111 0.000 0.761 121 P CB 0.688 32.440 31.700 0.086 0.000 0.785 122 G N 1.723 110.604 108.800 0.135 0.000 2.780 122 G HA2 0.207 4.167 3.960 0.000 0.000 0.198 122 G HA3 0.207 4.167 3.960 0.000 0.000 0.198 122 G C 0.016 174.981 174.900 0.108 0.000 1.067 122 G CA 0.282 45.453 45.100 0.118 0.000 0.765 122 G HN 0.613 nan 8.290 nan 0.000 0.581 123 S N -1.671 114.109 115.700 0.134 0.000 2.596 123 S HA 0.670 5.140 4.470 0.000 0.000 0.270 123 S C -1.874 172.822 174.600 0.159 0.000 1.155 123 S CA -0.682 57.606 58.200 0.146 0.000 0.827 123 S CB 2.293 65.589 63.200 0.160 0.000 1.130 123 S HN 0.767 nan 8.310 nan 0.000 0.467 124 V N 2.626 122.637 119.914 0.162 0.000 2.686 124 V HA 0.888 5.009 4.120 0.000 0.000 0.306 124 V C -2.058 174.112 176.094 0.126 0.000 1.065 124 V CA -0.510 61.842 62.300 0.087 0.000 0.894 124 V CB 1.399 33.292 31.823 0.116 0.000 1.004 124 V HN 1.245 nan 8.190 nan 0.000 0.424 125 Y N 3.331 123.599 120.300 -0.053 0.000 2.609 125 Y HA 0.880 5.430 4.550 0.000 0.000 0.336 125 Y C -0.054 175.735 175.900 -0.186 0.000 1.129 125 Y CA -0.747 57.286 58.100 -0.112 0.000 1.040 125 Y CB 1.185 39.561 38.460 -0.141 0.000 1.310 125 Y HN 0.807 nan 8.280 nan 0.000 0.460 126 G N 0.889 109.659 108.800 -0.050 0.000 2.420 126 G HA2 0.574 4.534 3.960 0.000 0.000 0.284 126 G HA3 0.574 4.534 3.960 0.000 0.000 0.284 126 G C -0.683 174.075 174.900 -0.237 0.000 1.177 126 G CA -0.196 44.779 45.100 -0.208 0.000 0.841 126 G HN 1.371 nan 8.290 nan 0.000 0.527 127 V N -0.441 119.201 119.914 -0.453 0.000 3.156 127 V HA 0.751 4.871 4.120 0.000 0.000 0.311 127 V C -0.661 175.105 176.094 -0.546 0.000 1.208 127 V CA -1.466 60.529 62.300 -0.508 0.000 1.063 127 V CB 2.225 33.624 31.823 -0.705 0.000 1.098 127 V HN 0.758 nan 8.190 nan 0.000 0.452 128 N N 0.832 119.266 118.700 -0.444 0.000 2.369 128 N HA 0.382 5.122 4.740 0.000 0.000 0.287 128 N C -1.339 174.064 175.510 -0.179 0.000 1.067 128 N CA -0.481 52.405 53.050 -0.274 0.000 0.888 128 N CB 2.296 40.652 38.487 -0.219 0.000 1.616 128 N HN 0.980 nan 8.380 nan 0.000 0.482 129 M N 3.049 122.629 119.600 -0.033 0.000 2.219 129 M HA 0.274 4.754 4.480 0.000 0.000 0.353 129 M C -0.118 176.181 176.300 -0.003 0.000 1.304 129 M CA 0.265 55.581 55.300 0.026 0.000 1.115 129 M CB 0.384 33.044 32.600 0.099 0.000 1.664 129 M HN 0.389 nan 8.290 nan 0.000 0.459 130 R N 1.816 122.316 120.500 -0.000 0.000 2.553 130 R HA 0.373 4.713 4.340 0.000 0.000 0.263 130 R C 1.336 177.654 176.300 0.030 0.000 1.066 130 R CA 0.089 56.186 56.100 -0.005 0.000 1.135 130 R CB 0.520 30.810 30.300 -0.017 0.000 1.148 130 R HN 0.935 nan 8.270 nan 0.000 0.558 131 S N 0.239 115.948 115.700 0.015 0.000 2.399 131 S HA -0.141 4.329 4.470 0.000 0.000 0.231 131 S C 1.222 175.861 174.600 0.065 0.000 1.022 131 S CA 0.820 59.039 58.200 0.031 0.000 0.983 131 S CB 0.056 63.257 63.200 0.002 0.000 0.803 131 S HN 0.466 nan 8.310 nan 0.000 0.480 132 Q N 0.940 120.791 119.800 0.085 0.000 2.415 132 Q HA 0.297 4.637 4.340 0.000 0.000 0.206 132 Q C 1.304 177.458 176.000 0.257 0.000 0.946 132 Q CA 0.585 56.475 55.803 0.146 0.000 0.951 132 Q CB -0.253 28.584 28.738 0.164 0.000 1.026 132 Q HN 0.830 nan 8.270 nan 0.000 0.510 133 G N 1.002 109.931 108.800 0.215 0.000 2.132 133 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 133 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 133 G C 0.356 175.414 174.900 0.262 0.000 0.989 133 G CA 0.579 45.852 45.100 0.289 0.000 0.676 133 G HN 0.461 nan 8.290 nan 0.000 0.522 134 T N -1.591 113.057 114.554 0.157 0.000 2.905 134 T HA 0.854 5.204 4.350 0.000 0.000 0.283 134 T C 0.175 174.916 174.700 0.068 0.000 1.031 134 T CA -0.408 61.757 62.100 0.109 0.000 1.002 134 T CB 2.693 71.570 68.868 0.016 0.000 1.200 134 T HN 1.439 nan 8.240 nan 0.000 0.560 135 I N -2.661 117.958 120.570 0.082 0.000 2.994 135 I HA 0.635 4.806 4.170 0.000 0.000 0.306 135 I C -1.318 174.829 176.117 0.049 0.000 1.195 135 I CA -1.445 59.860 61.300 0.008 0.000 1.001 135 I CB 2.507 40.451 38.000 -0.094 0.000 1.244 135 I HN 0.483 nan 8.210 nan 0.000 0.437 136 K N 3.162 123.548 120.400 -0.023 0.000 2.292 136 K HA 0.538 4.858 4.320 0.000 0.000 0.270 136 K C 0.066 176.700 176.600 0.056 0.000 1.062 136 K CA -0.329 55.951 56.287 -0.012 0.000 0.916 136 K CB 1.815 34.254 32.500 -0.103 0.000 1.166 136 K HN 0.908 nan 8.250 nan 0.000 0.458 137 G N 0.046 109.063 108.800 0.361 0.000 3.134 137 G HA2 0.119 4.079 3.960 0.000 0.000 0.158 137 G HA3 0.119 4.079 3.960 0.000 0.000 0.158 137 G C 0.026 174.774 174.900 -0.253 0.000 1.334 137 G CA -0.284 44.760 45.100 -0.094 0.000 1.001 137 G HN 0.416 nan 8.290 nan 0.000 0.600 138 S N -1.112 114.201 115.700 -0.644 0.000 3.067 138 S HA 0.317 4.787 4.470 0.000 0.000 0.253 138 S C -0.523 173.870 174.600 -0.345 0.000 0.942 138 S CA -0.625 57.327 58.200 -0.413 0.000 1.197 138 S CB -0.419 62.447 63.200 -0.555 0.000 1.143 138 S HN 0.283 nan 8.310 nan 0.000 0.638 139 F N 3.853 123.573 119.950 -0.383 0.000 2.518 139 F HA 0.274 4.801 4.527 0.000 0.000 0.375 139 F C 0.877 176.634 175.800 -0.073 0.000 1.097 139 F CA -0.222 57.600 58.000 -0.296 0.000 1.108 139 F CB -0.005 38.606 39.000 -0.647 0.000 1.078 139 F HN 0.269 nan 8.300 nan 0.000 0.564 140 I N 0.578 121.260 120.570 0.186 0.000 3.210 140 I HA 0.788 4.958 4.170 0.000 0.000 0.316 140 I C 0.343 176.595 176.117 0.225 0.000 1.067 140 I CA -1.528 59.872 61.300 0.167 0.000 1.047 140 I CB 0.903 38.958 38.000 0.092 0.000 1.352 140 I HN 0.472 nan 8.210 nan 0.000 0.565 141 A N 1.903 124.841 122.820 0.196 0.000 2.566 141 A HA 0.387 4.707 4.320 0.000 0.000 0.245 141 A C 1.237 179.008 177.584 0.312 0.000 1.056 141 A CA 0.680 52.843 52.037 0.210 0.000 0.757 141 A CB -1.165 17.933 19.000 0.165 0.000 0.979 141 A HN 1.879 nan 8.150 nan 0.000 0.508 142 G N 1.511 110.455 108.800 0.239 0.000 2.175 142 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 142 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 142 G C 0.804 175.816 174.900 0.187 0.000 0.982 142 G CA 1.131 46.326 45.100 0.159 0.000 0.641 142 G HN 2.080 nan 8.290 nan 0.000 0.527 143 T N -2.116 112.611 114.554 0.288 0.000 3.069 143 T HA 0.394 4.744 4.350 0.000 0.000 0.252 143 T C 1.216 176.069 174.700 0.255 0.000 1.053 143 T CA 0.520 62.810 62.100 0.317 0.000 0.964 143 T CB -0.193 68.931 68.868 0.426 0.000 1.005 143 T HN 0.598 nan 8.240 nan 0.000 0.532 144 C N 2.062 121.479 119.300 0.194 0.000 2.611 144 C HA 0.557 5.017 4.460 0.000 0.000 0.416 144 C C 2.105 177.100 174.990 0.008 0.000 1.366 144 C CA 0.755 59.834 59.018 0.102 0.000 1.761 144 C CB -0.770 27.034 27.740 0.107 0.000 2.619 144 C HN 0.982 nan 8.230 nan 0.000 0.606 145 G N 3.015 111.768 108.800 -0.079 0.000 2.176 145 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 145 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 145 G C 0.305 175.252 174.900 0.079 0.000 0.979 145 G CA 0.287 45.344 45.100 -0.070 0.000 0.641 145 G HN 0.780 nan 8.290 nan 0.000 0.530 146 S N -0.668 115.132 115.700 0.166 0.000 2.566 146 S HA 0.423 4.893 4.470 0.000 0.000 0.280 146 S C 0.593 175.412 174.600 0.364 0.000 1.343 146 S CA 0.272 58.644 58.200 0.286 0.000 1.036 146 S CB 1.533 64.994 63.200 0.435 0.000 0.866 146 S HN 0.757 nan 8.310 nan 0.000 0.526 147 V N 2.001 122.162 119.914 0.412 0.000 2.459 147 V HA 0.656 4.776 4.120 0.000 0.000 0.295 147 V C 0.680 177.161 176.094 0.645 0.000 1.029 147 V CA -0.598 62.023 62.300 0.534 0.000 0.874 147 V CB 1.653 33.743 31.823 0.445 0.000 0.985 147 V HN 0.941 nan 8.190 nan 0.000 0.438 148 G N 3.594 112.853 108.800 0.766 0.000 2.379 148 G HA2 0.710 4.670 3.960 0.000 0.000 0.327 148 G HA3 0.710 4.670 3.960 0.000 0.000 0.327 148 G C -1.296 174.003 174.900 0.665 0.000 1.145 148 G CA -0.384 45.129 45.100 0.687 0.000 0.905 148 G HN 0.827 nan 8.290 nan 0.000 0.466 149 Y N -0.488 120.045 120.300 0.388 0.000 2.644 149 Y HA 0.786 5.336 4.550 0.000 0.000 0.338 149 Y C -0.717 175.293 175.900 0.183 0.000 1.119 149 Y CA -1.729 56.514 58.100 0.237 0.000 1.060 149 Y CB 1.751 40.274 38.460 0.105 0.000 1.294 149 Y HN 0.766 nan 8.280 nan 0.000 0.472 150 V N -0.087 119.948 119.914 0.201 0.000 2.971 150 V HA 0.671 4.791 4.120 0.000 0.000 0.309 150 V C -1.414 174.827 176.094 0.246 0.000 1.130 150 V CA -1.277 61.098 62.300 0.125 0.000 0.964 150 V CB 1.788 33.650 31.823 0.065 0.000 1.029 150 V HN 0.892 nan 8.190 nan 0.000 0.427 151 L N 2.523 123.861 121.223 0.192 0.000 2.298 151 L HA 0.677 5.017 4.340 0.000 0.000 0.284 151 L C -0.269 176.692 176.870 0.151 0.000 1.013 151 L CA -0.188 54.757 54.840 0.174 0.000 0.824 151 L CB 1.619 43.759 42.059 0.135 0.000 1.221 151 L HN 0.794 nan 8.230 nan 0.000 0.418 152 E N 4.197 124.521 120.200 0.208 0.000 2.325 152 E HA 0.225 4.575 4.350 0.000 0.000 0.248 152 E C -0.743 175.943 176.600 0.144 0.000 0.912 152 E CA -0.456 56.038 56.400 0.157 0.000 0.782 152 E CB 0.942 30.728 29.700 0.143 0.000 1.264 152 E HN 0.503 nan 8.360 nan 0.000 0.417 153 N N 2.402 121.151 118.700 0.081 0.000 2.746 153 N HA -0.201 4.539 4.740 0.000 0.000 0.250 153 N C 0.569 176.100 175.510 0.035 0.000 1.055 153 N CA 1.004 54.086 53.050 0.054 0.000 0.699 153 N CB -0.720 37.801 38.487 0.056 0.000 0.919 153 N HN 1.016 nan 8.380 nan 0.000 0.548 154 G N -0.472 108.342 108.800 0.024 0.000 2.175 154 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 154 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 154 G C 0.208 175.079 174.900 -0.048 0.000 0.979 154 G CA 0.734 45.828 45.100 -0.009 0.000 0.663 154 G HN 0.565 nan 8.290 nan 0.000 0.533 155 I N 0.607 121.153 120.570 -0.040 0.000 2.354 155 I HA 0.459 4.629 4.170 0.000 0.000 0.292 155 I C 0.054 176.021 176.117 -0.251 0.000 0.989 155 I CA -1.084 60.097 61.300 -0.198 0.000 1.188 155 I CB 1.603 39.435 38.000 -0.280 0.000 1.342 155 I HN 0.048 nan 8.210 nan 0.000 0.457 156 L N 8.533 129.542 121.223 -0.357 0.000 2.260 156 L HA 0.365 4.705 4.340 0.000 0.000 0.289 156 L C -1.362 175.184 176.870 -0.540 0.000 1.057 156 L CA 0.171 54.806 54.840 -0.342 0.000 0.811 156 L CB 0.040 41.876 42.059 -0.372 0.000 1.184 156 L HN 0.267 nan 8.230 nan 0.000 0.429 157 Y N 5.105 125.261 120.300 -0.239 0.000 2.335 157 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 157 Y C -0.479 175.313 175.900 -0.180 0.000 0.977 157 Y CA -0.384 57.602 58.100 -0.190 0.000 1.114 157 Y CB 1.189 39.632 38.460 -0.027 0.000 1.182 157 Y HN 0.435 nan 8.280 nan 0.000 0.463 158 F N 3.001 123.074 119.950 0.205 0.000 2.411 158 F HA 0.326 4.853 4.527 0.000 0.000 0.350 158 F C 0.953 177.126 175.800 0.620 0.000 1.114 158 F CA -0.369 57.819 58.000 0.314 0.000 1.135 158 F CB 1.099 40.065 39.000 -0.057 0.000 1.120 158 F HN 0.433 nan 8.300 nan 0.000 0.495 159 V N 1.576 121.945 119.914 0.759 0.000 3.485 159 V HA 0.347 4.467 4.120 0.000 0.000 0.280 159 V C -0.909 175.456 176.094 0.452 0.000 1.495 159 V CA -0.206 62.404 62.300 0.516 0.000 1.018 159 V CB -0.240 31.635 31.823 0.086 0.000 0.818 159 V HN 0.649 nan 8.190 nan 0.000 0.436 160 Y N 0.795 121.304 120.300 0.349 0.000 2.479 160 Y HA 0.740 5.290 4.550 0.000 0.000 0.338 160 Y C -1.029 174.982 175.900 0.185 0.000 1.055 160 Y CA -1.047 57.166 58.100 0.188 0.000 1.023 160 Y CB 2.218 40.762 38.460 0.141 0.000 1.287 160 Y HN 0.225 nan 8.280 nan 0.000 0.447 161 M N 5.998 125.345 119.600 -0.422 0.000 2.259 161 M HA 0.349 4.829 4.480 0.000 0.000 0.304 161 M C -1.895 174.097 176.300 -0.513 0.000 1.019 161 M CA -0.762 54.368 55.300 -0.283 0.000 0.922 161 M CB 0.997 33.377 32.600 -0.366 0.000 1.600 161 M HN 0.934 nan 8.290 nan 0.000 0.433 162 H N 3.320 122.169 119.070 -0.368 0.000 2.722 162 H HA 0.243 4.799 4.556 0.000 0.000 0.328 162 H C -0.118 175.012 175.328 -0.330 0.000 1.067 162 H CA 1.018 56.816 56.048 -0.416 0.000 1.447 162 H CB 0.580 29.973 29.762 -0.616 0.000 1.469 162 H HN 0.705 nan 8.280 nan 0.000 0.544 163 H N 4.369 122.918 119.070 -0.869 0.000 2.373 163 H HA 0.125 4.681 4.556 0.000 0.000 0.290 163 H C 0.001 175.062 175.328 -0.446 0.000 0.989 163 H CA 0.700 56.469 56.048 -0.465 0.000 1.250 163 H CB 0.774 30.386 29.762 -0.250 0.000 1.477 163 H HN 0.438 nan 8.280 nan 0.000 0.551 164 L N -0.611 120.349 121.223 -0.437 0.000 2.765 164 L HA 0.504 4.844 4.340 0.000 0.000 0.263 164 L C -0.825 176.091 176.870 0.077 0.000 1.068 164 L CA -0.864 53.881 54.840 -0.158 0.000 0.903 164 L CB 2.233 44.250 42.059 -0.070 0.000 1.512 164 L HN 0.057 nan 8.230 nan 0.000 0.404 165 E N 0.769 121.065 120.200 0.159 0.000 2.171 165 E HA 0.636 4.986 4.350 0.000 0.000 0.271 165 E C -1.042 175.590 176.600 0.053 0.000 0.916 165 E CA -0.746 55.794 56.400 0.233 0.000 0.774 165 E CB 1.963 31.855 29.700 0.320 0.000 1.128 165 E HN 0.650 nan 8.360 nan 0.000 0.403 166 L N 2.894 124.101 121.223 -0.026 0.000 2.466 166 L HA 0.220 4.561 4.340 0.000 0.000 0.257 166 L C 1.789 178.640 176.870 -0.031 0.000 1.189 166 L CA 0.185 54.990 54.840 -0.059 0.000 0.813 166 L CB 0.587 42.574 42.059 -0.121 0.000 1.118 166 L HN 0.918 nan 8.230 nan 0.000 0.471 167 G N 0.855 109.644 108.800 -0.017 0.000 2.469 167 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 167 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 167 G C 1.084 175.971 174.900 -0.021 0.000 1.150 167 G CA 1.095 46.189 45.100 -0.009 0.000 0.763 167 G HN 0.867 nan 8.290 nan 0.000 0.561 168 N N 0.182 118.861 118.700 -0.034 0.000 2.571 168 N HA 0.238 4.978 4.740 0.000 0.000 0.189 168 N C 1.512 176.977 175.510 -0.074 0.000 1.154 168 N CA 1.234 54.257 53.050 -0.046 0.000 0.907 168 N CB -0.230 38.230 38.487 -0.044 0.000 0.977 168 N HN 0.636 nan 8.380 nan 0.000 0.449 169 G N -1.915 106.830 108.800 -0.090 0.000 2.176 169 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 169 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 169 G C -0.143 174.556 174.900 -0.336 0.000 0.986 169 G CA 0.154 45.166 45.100 -0.146 0.000 0.643 169 G HN 0.437 nan 8.290 nan 0.000 0.522 170 S N 0.200 115.740 115.700 -0.267 0.000 2.584 170 S HA 0.538 5.008 4.470 0.000 0.000 0.273 170 S C 0.012 174.454 174.600 -0.263 0.000 1.311 170 S CA -0.332 57.687 58.200 -0.303 0.000 1.034 170 S CB 0.445 63.548 63.200 -0.162 0.000 0.939 170 S HN 0.466 nan 8.310 nan 0.000 0.513 171 H N 0.433 119.589 119.070 0.142 0.000 2.517 171 H HA 0.461 5.017 4.556 0.000 0.000 0.317 171 H C -0.595 174.906 175.328 0.289 0.000 1.080 171 H CA -0.683 55.554 56.048 0.314 0.000 1.301 171 H CB 0.803 30.864 29.762 0.500 0.000 1.425 171 H HN 0.195 nan 8.280 nan 0.000 0.471 172 V N 3.342 123.469 119.914 0.354 0.000 2.435 172 V HA 0.621 4.741 4.120 0.000 0.000 0.290 172 V C 0.612 176.804 176.094 0.164 0.000 1.030 172 V CA -0.334 62.073 62.300 0.178 0.000 0.881 172 V CB 1.557 33.329 31.823 -0.086 0.000 0.983 172 V HN 0.994 nan 8.190 nan 0.000 0.445 173 G N 2.775 111.669 108.800 0.157 0.000 2.866 173 G HA2 0.801 4.761 3.960 0.000 0.000 0.289 173 G HA3 0.801 4.761 3.960 0.000 0.000 0.289 173 G C -0.782 174.026 174.900 -0.154 0.000 1.396 173 G CA -0.103 44.794 45.100 -0.338 0.000 0.848 173 G HN 0.871 nan 8.290 nan 0.000 0.515 174 S N -0.799 114.727 115.700 -0.290 0.000 2.709 174 S HA 0.721 5.191 4.470 0.000 0.000 0.302 174 S C -0.355 174.048 174.600 -0.328 0.000 1.127 174 S CA -0.831 57.181 58.200 -0.313 0.000 0.905 174 S CB 1.912 64.863 63.200 -0.416 0.000 1.151 174 S HN 1.030 nan 8.310 nan 0.000 0.510 175 N N -0.616 117.797 118.700 -0.479 0.000 2.538 175 N HA 0.359 5.099 4.740 0.000 0.000 0.292 175 N C -0.556 174.666 175.510 -0.481 0.000 1.262 175 N CA -1.191 51.648 53.050 -0.353 0.000 0.976 175 N CB -0.540 37.767 38.487 -0.299 0.000 1.161 175 N HN 0.578 nan 8.380 nan 0.000 0.598 176 F N -0.792 119.131 119.950 -0.045 0.000 2.725 176 F HA 0.217 4.744 4.527 0.000 0.000 0.303 176 F C 1.299 176.935 175.800 -0.273 0.000 1.167 176 F CA 0.017 57.886 58.000 -0.219 0.000 1.403 176 F CB 0.029 38.755 39.000 -0.457 0.000 1.077 176 F HN 0.375 nan 8.300 nan 0.000 0.537 177 E N -0.334 119.789 120.200 -0.128 0.000 2.476 177 E HA 0.181 4.531 4.350 0.000 0.000 0.199 177 E C 1.908 178.422 176.600 -0.144 0.000 1.021 177 E CA 0.552 56.884 56.400 -0.114 0.000 0.907 177 E CB 0.267 29.911 29.700 -0.093 0.000 0.974 177 E HN 0.322 nan 8.360 nan 0.000 0.489 178 G N 2.015 110.697 108.800 -0.197 0.000 2.136 178 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 178 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 178 G C -0.092 174.663 174.900 -0.242 0.000 0.989 178 G CA 0.198 45.174 45.100 -0.206 0.000 0.682 178 G HN 0.263 nan 8.290 nan 0.000 0.522 179 E N -0.355 119.683 120.200 -0.270 0.000 2.167 179 E HA 0.552 4.902 4.350 0.000 0.000 0.284 179 E C 0.396 176.774 176.600 -0.371 0.000 1.016 179 E CA -0.771 55.459 56.400 -0.284 0.000 0.817 179 E CB 0.889 30.431 29.700 -0.263 0.000 1.080 179 E HN 0.264 nan 8.360 nan 0.000 0.397 180 M N 3.971 123.386 119.600 -0.310 0.000 2.184 180 M HA 0.149 4.629 4.480 0.000 0.000 0.351 180 M C -1.259 174.959 176.300 -0.136 0.000 1.395 180 M CA -0.041 55.098 55.300 -0.268 0.000 1.117 180 M CB 0.114 32.578 32.600 -0.227 0.000 1.708 180 M HN 0.385 nan 8.290 nan 0.000 0.468 181 Y N 3.566 123.859 120.300 -0.011 0.000 2.702 181 Y HA 0.263 4.813 4.550 0.000 0.000 0.336 181 Y C 1.586 177.608 175.900 0.204 0.000 1.235 181 Y CA 1.341 59.498 58.100 0.095 0.000 1.492 181 Y CB 0.407 38.973 38.460 0.176 0.000 1.308 181 Y HN 0.962 nan 8.280 nan 0.000 0.589 182 G N 1.419 110.403 108.800 0.307 0.000 2.175 182 G HA2 -0.208 3.752 3.960 0.000 0.000 0.265 182 G HA3 -0.208 3.752 3.960 0.000 0.000 0.265 182 G C 1.115 175.903 174.900 -0.187 0.000 0.979 182 G CA 0.593 45.819 45.100 0.210 0.000 0.663 182 G HN 1.867 nan 8.290 nan 0.000 0.533 183 G N -1.960 106.791 108.800 -0.082 0.000 2.180 183 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 183 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 183 G C 0.514 175.291 174.900 -0.206 0.000 0.989 183 G CA 1.034 46.028 45.100 -0.177 0.000 0.692 183 G HN 1.387 nan 8.290 nan 0.000 0.526 184 Y N 1.194 121.468 120.300 -0.044 0.000 2.426 184 Y HA 0.409 4.959 4.550 0.000 0.000 0.344 184 Y C 1.203 177.053 175.900 -0.083 0.000 1.256 184 Y CA 0.031 58.104 58.100 -0.046 0.000 1.451 184 Y CB 0.456 38.905 38.460 -0.020 0.000 1.342 184 Y HN 0.538 nan 8.280 nan 0.000 0.600 185 E N 0.362 120.620 120.200 0.095 0.000 2.222 185 E HA 0.258 4.608 4.350 0.000 0.000 0.272 185 E C -1.214 175.405 176.600 0.033 0.000 0.982 185 E CA -1.002 55.408 56.400 0.017 0.000 0.842 185 E CB 1.075 30.784 29.700 0.015 0.000 1.144 185 E HN 0.563 nan 8.360 nan 0.000 0.397 186 D N 2.796 123.204 120.400 0.013 0.000 2.741 186 D HA 0.097 4.737 4.640 0.000 0.000 0.233 186 D C -0.530 175.869 176.300 0.165 0.000 1.160 186 D CA -0.382 53.671 54.000 0.087 0.000 1.003 186 D CB 0.141 41.012 40.800 0.118 0.000 1.064 186 D HN 0.210 nan 8.370 nan 0.000 0.503 187 Q N 0.772 120.628 119.800 0.092 0.000 2.423 187 Q HA 0.289 4.629 4.340 0.000 0.000 0.278 187 Q C -1.919 174.094 176.000 0.022 0.000 1.097 187 Q CA -1.723 54.120 55.803 0.066 0.000 0.809 187 Q CB 2.634 31.406 28.738 0.056 0.000 1.391 187 Q HN 0.057 nan 8.270 nan 0.000 0.428 188 P HA -0.091 nan 4.420 nan 0.000 0.223 188 P C -0.062 177.238 177.300 0.000 0.000 1.151 188 P CA 0.530 63.622 63.100 -0.013 0.000 0.787 188 P CB 0.245 31.930 31.700 -0.024 0.000 0.788 189 S N 1.464 117.168 115.700 0.008 0.000 2.629 189 S HA 0.093 4.563 4.470 0.000 0.000 0.302 189 S C 0.660 175.275 174.600 0.024 0.000 1.244 189 S CA -0.237 57.971 58.200 0.013 0.000 1.098 189 S CB -0.823 62.385 63.200 0.014 0.000 0.858 189 S HN 0.059 nan 8.310 nan 0.000 0.502 190 M N 3.204 122.817 119.600 0.020 0.000 2.501 190 M HA 0.027 4.507 4.480 0.000 0.000 0.363 190 M C 0.444 176.770 176.300 0.044 0.000 1.708 190 M CA 0.773 56.089 55.300 0.027 0.000 1.078 190 M CB -0.700 31.910 32.600 0.018 0.000 2.107 190 M HN 0.627 nan 8.290 nan 0.000 0.466 191 Q N 2.940 122.783 119.800 0.071 0.000 2.215 191 Q HA 0.738 5.078 4.340 0.000 0.000 0.256 191 Q C -0.979 175.091 176.000 0.117 0.000 0.972 191 Q CA -0.794 55.080 55.803 0.118 0.000 0.889 191 Q CB 2.216 31.096 28.738 0.236 0.000 1.281 191 Q HN 0.647 nan 8.270 nan 0.000 0.456 192 L N 1.400 122.701 121.223 0.129 0.000 2.322 192 L HA 0.231 4.571 4.340 0.000 0.000 0.281 192 L C 1.232 178.217 176.870 0.192 0.000 1.014 192 L CA -0.237 54.668 54.840 0.108 0.000 0.815 192 L CB 1.556 43.652 42.059 0.061 0.000 1.247 192 L HN 0.860 nan 8.230 nan 0.000 0.421 193 E N 2.602 122.898 120.200 0.160 0.000 2.077 193 E HA -0.016 4.334 4.350 0.000 0.000 0.193 193 E C 0.909 177.606 176.600 0.161 0.000 0.989 193 E CA 1.019 57.549 56.400 0.216 0.000 0.800 193 E CB 0.211 29.958 29.700 0.079 0.000 0.746 193 E HN 0.891 nan 8.360 nan 0.000 0.452 194 G N -0.876 107.973 108.800 0.081 0.000 2.512 194 G HA2 -0.210 3.750 3.960 0.000 0.000 0.210 194 G HA3 -0.210 3.750 3.960 0.000 0.000 0.210 194 G C -0.430 174.485 174.900 0.025 0.000 1.295 194 G CA -0.239 44.888 45.100 0.045 0.000 0.934 194 G HN 0.197 nan 8.290 nan 0.000 0.554 195 T N 1.227 115.788 114.554 0.011 0.000 2.771 195 T HA 0.520 4.870 4.350 0.000 0.000 0.291 195 T C 0.331 175.026 174.700 -0.008 0.000 0.954 195 T CA -0.053 62.044 62.100 -0.004 0.000 1.045 195 T CB 0.794 69.654 68.868 -0.013 0.000 0.917 195 T HN 0.619 nan 8.240 nan 0.000 0.484 196 N N 2.387 121.074 118.700 -0.021 0.000 2.419 196 N HA 0.341 5.081 4.740 0.000 0.000 0.264 196 N C -0.774 174.696 175.510 -0.067 0.000 1.031 196 N CA -0.262 52.766 53.050 -0.036 0.000 0.951 196 N CB 0.835 39.294 38.487 -0.046 0.000 1.101 196 N HN 0.259 nan 8.380 nan 0.000 0.488 197 V N 4.446 124.317 119.914 -0.071 0.000 2.408 197 V HA 0.202 4.322 4.120 0.000 0.000 0.267 197 V C 0.625 176.604 176.094 -0.192 0.000 1.047 197 V CA -0.542 61.692 62.300 -0.110 0.000 0.937 197 V CB 0.707 32.492 31.823 -0.065 0.000 0.999 197 V HN 0.707 nan 8.190 nan 0.000 0.472 198 M N 4.382 123.753 119.600 -0.382 0.000 2.248 198 M HA 0.091 4.571 4.480 0.000 0.000 0.345 198 M C 0.664 176.712 176.300 -0.421 0.000 1.243 198 M CA 0.975 55.947 55.300 -0.547 0.000 1.090 198 M CB 0.802 32.705 32.600 -1.162 0.000 1.683 198 M HN 0.726 nan 8.290 nan 0.000 0.450 199 S N 2.138 117.712 115.700 -0.209 0.000 2.474 199 S HA 0.187 4.657 4.470 0.000 0.000 0.276 199 S C 0.949 175.572 174.600 0.038 0.000 1.227 199 S CA -0.486 57.689 58.200 -0.042 0.000 1.050 199 S CB 0.538 63.749 63.200 0.018 0.000 0.939 199 S HN 0.835 nan 8.310 nan 0.000 0.490 200 S N 4.231 120.047 115.700 0.193 0.000 2.368 200 S HA -0.084 4.386 4.470 0.000 0.000 0.224 200 S C 1.249 176.093 174.600 0.406 0.000 1.029 200 S CA 1.196 59.659 58.200 0.439 0.000 0.988 200 S CB -0.370 63.213 63.200 0.638 0.000 0.838 200 S HN 0.810 nan 8.310 nan 0.000 0.462 201 D N 2.069 122.696 120.400 0.379 0.000 2.123 201 D HA -0.080 4.560 4.640 0.000 0.000 0.196 201 D C 1.663 178.238 176.300 0.458 0.000 0.992 201 D CA 0.975 55.273 54.000 0.496 0.000 0.833 201 D CB -0.564 40.436 40.800 0.334 0.000 0.954 201 D HN 0.263 nan 8.370 nan 0.000 0.455 202 N N 0.139 119.023 118.700 0.307 0.000 2.244 202 N HA -0.077 4.663 4.740 0.000 0.000 0.183 202 N C 1.956 177.684 175.510 0.364 0.000 1.016 202 N CA 0.306 53.537 53.050 0.302 0.000 0.866 202 N CB -0.354 38.252 38.487 0.199 0.000 0.980 202 N HN 0.123 nan 8.380 nan 0.000 0.430 203 V N 0.852 120.966 119.914 0.333 0.000 2.261 203 V HA -0.175 3.945 4.120 0.000 0.000 0.246 203 V C 2.457 178.762 176.094 0.352 0.000 1.047 203 V CA 1.213 63.736 62.300 0.371 0.000 1.015 203 V CB -0.690 31.381 31.823 0.412 0.000 0.642 203 V HN 0.044 nan 8.190 nan 0.000 0.446 204 V N 0.669 120.756 119.914 0.290 0.000 2.252 204 V HA -0.323 3.797 4.120 0.000 0.000 0.249 204 V C 2.784 179.084 176.094 0.343 0.000 1.056 204 V CA 2.279 64.639 62.300 0.101 0.000 1.022 204 V CB -1.442 30.232 31.823 -0.250 0.000 0.641 204 V HN 0.564 nan 8.190 nan 0.000 0.445 205 A N -0.386 122.845 122.820 0.685 0.000 1.948 205 A HA -0.281 4.039 4.320 0.000 0.000 0.220 205 A C 2.114 179.934 177.584 0.394 0.000 1.177 205 A CA 2.235 54.646 52.037 0.624 0.000 0.636 205 A CB -0.778 18.492 19.000 0.449 0.000 0.815 205 A HN 0.560 nan 8.150 nan 0.000 0.449 206 F N 0.683 120.744 119.950 0.185 0.000 2.095 206 F HA -0.153 4.374 4.527 0.000 0.000 0.298 206 F C 1.872 177.644 175.800 -0.047 0.000 1.104 206 F CA 1.625 59.656 58.000 0.051 0.000 1.232 206 F CB -0.473 38.589 39.000 0.105 0.000 0.987 206 F HN 0.161 nan 8.300 nan 0.000 0.475 207 L N -1.139 119.883 121.223 -0.336 0.000 1.994 207 L HA -0.278 4.062 4.340 0.000 0.000 0.208 207 L C 2.519 179.212 176.870 -0.295 0.000 1.071 207 L CA 1.816 56.297 54.840 -0.598 0.000 0.745 207 L CB -1.304 40.444 42.059 -0.517 0.000 0.892 207 L HN 0.135 nan 8.230 nan 0.000 0.431 208 Y N 0.111 120.381 120.300 -0.049 0.000 2.102 208 Y HA -0.365 4.185 4.550 0.000 0.000 0.280 208 Y C 2.713 178.587 175.900 -0.043 0.000 1.178 208 Y CA 1.148 59.257 58.100 0.014 0.000 1.146 208 Y CB -0.530 37.993 38.460 0.104 0.000 0.968 208 Y HN 0.210 nan 8.280 nan 0.000 0.504 209 A N 0.012 122.871 122.820 0.065 0.000 1.978 209 A HA -0.208 4.112 4.320 0.000 0.000 0.220 209 A C 2.367 179.868 177.584 -0.138 0.000 1.170 209 A CA 1.782 53.783 52.037 -0.060 0.000 0.636 209 A CB -1.131 17.788 19.000 -0.135 0.000 0.810 209 A HN 0.472 nan 8.150 nan 0.000 0.448 210 A N -0.187 122.492 122.820 -0.235 0.000 1.872 210 A HA 0.046 4.366 4.320 0.000 0.000 0.214 210 A C 2.155 179.713 177.584 -0.043 0.000 1.187 210 A CA 1.313 53.218 52.037 -0.220 0.000 0.614 210 A CB -0.557 18.193 19.000 -0.418 0.000 0.826 210 A HN 0.463 nan 8.150 nan 0.000 0.442 211 L N -0.359 120.883 121.223 0.031 0.000 1.955 211 L HA -0.212 4.128 4.340 0.000 0.000 0.213 211 L C 2.442 179.321 176.870 0.014 0.000 1.072 211 L CA 1.718 56.575 54.840 0.029 0.000 0.755 211 L CB -0.799 41.300 42.059 0.066 0.000 0.888 211 L HN 0.338 nan 8.230 nan 0.000 0.432 212 I N 0.243 120.838 120.570 0.041 0.000 2.479 212 I HA -0.322 3.848 4.170 0.000 0.000 0.258 212 I C 1.958 178.061 176.117 -0.022 0.000 1.165 212 I CA 1.561 62.875 61.300 0.024 0.000 1.422 212 I CB -0.501 37.510 38.000 0.018 0.000 1.087 212 I HN 0.404 nan 8.210 nan 0.000 0.441 213 N N 0.238 118.915 118.700 -0.039 0.000 2.356 213 N HA 0.073 4.813 4.740 0.000 0.000 0.178 213 N C 0.874 176.365 175.510 -0.033 0.000 1.075 213 N CA 0.893 53.913 53.050 -0.050 0.000 0.889 213 N CB 0.780 39.221 38.487 -0.076 0.000 0.999 213 N HN 0.269 nan 8.380 nan 0.000 0.464 214 G N 0.291 109.075 108.800 -0.026 0.000 2.186 214 G HA2 -0.145 3.815 3.960 0.000 0.000 0.130 214 G HA3 -0.145 3.815 3.960 0.000 0.000 0.130 214 G C -1.077 173.817 174.900 -0.010 0.000 1.031 214 G CA -0.537 44.551 45.100 -0.020 0.000 0.697 214 G HN 0.205 nan 8.290 nan 0.000 0.494 215 E N 0.903 121.097 120.200 -0.010 0.000 1.993 215 E HA 0.269 4.619 4.350 0.000 0.000 0.271 215 E C 1.567 178.105 176.600 -0.102 0.000 1.008 215 E CA -0.416 55.996 56.400 0.019 0.000 0.814 215 E CB 0.632 30.376 29.700 0.073 0.000 1.098 215 E HN 0.817 nan 8.360 nan 0.000 0.407 216 R N 3.646 124.100 120.500 -0.077 0.000 2.089 216 R HA -0.086 4.254 4.340 0.000 0.000 0.222 216 R C 2.255 178.433 176.300 -0.203 0.000 1.151 216 R CA 0.902 56.920 56.100 -0.135 0.000 0.908 216 R CB -0.987 29.302 30.300 -0.019 0.000 0.813 216 R HN 0.595 nan 8.270 nan 0.000 0.440 217 W N 3.212 124.451 121.300 -0.102 0.000 2.262 217 W HA -0.400 4.260 4.660 0.000 0.000 0.349 217 W C 1.803 178.249 176.519 -0.122 0.000 1.437 217 W CA 1.911 59.205 57.345 -0.085 0.000 1.392 217 W CB -1.300 28.142 29.460 -0.029 0.000 1.078 217 W HN 0.326 nan 8.180 nan 0.000 0.470 218 F N 2.436 121.528 119.950 -1.431 0.000 2.583 218 F HA 0.163 4.690 4.527 0.000 0.000 0.297 218 F C 0.871 176.252 175.800 -0.698 0.000 1.131 218 F CA 0.351 57.361 58.000 -1.649 0.000 1.467 218 F CB -1.501 36.263 39.000 -2.061 0.000 1.097 218 F HN -0.256 nan 8.300 nan 0.000 0.586 219 V N 3.863 123.087 119.914 -1.149 0.000 2.519 219 V HA -0.106 4.014 4.120 0.000 0.000 0.258 219 V C 0.879 176.684 176.094 -0.482 0.000 0.989 219 V CA 0.808 62.560 62.300 -0.913 0.000 1.170 219 V CB -1.837 29.630 31.823 -0.593 0.000 1.066 219 V HN 0.539 nan 8.190 nan 0.000 0.469 220 T N 1.297 115.598 114.554 -0.422 0.000 2.884 220 T HA 0.109 4.459 4.350 0.000 0.000 0.298 220 T C 0.640 175.226 174.700 -0.190 0.000 0.998 220 T CA -0.509 61.456 62.100 -0.224 0.000 1.124 220 T CB 0.490 69.260 68.868 -0.164 0.000 0.931 220 T HN 0.623 nan 8.240 nan 0.000 0.531 221 N N 1.929 120.549 118.700 -0.134 0.000 2.451 221 N HA 0.177 4.917 4.740 0.000 0.000 0.264 221 N C -0.815 174.638 175.510 -0.095 0.000 1.167 221 N CA -0.373 52.609 53.050 -0.113 0.000 0.898 221 N CB 0.242 38.675 38.487 -0.091 0.000 1.176 221 N HN 0.625 nan 8.380 nan 0.000 0.507 222 T N -0.896 113.596 114.554 -0.104 0.000 2.900 222 T HA 0.236 4.586 4.350 0.000 0.000 0.303 222 T C -1.040 173.596 174.700 -0.107 0.000 1.142 222 T CA -0.437 61.607 62.100 -0.093 0.000 1.007 222 T CB 2.001 70.819 68.868 -0.085 0.000 1.156 222 T HN -0.211 nan 8.240 nan 0.000 0.490 223 S N 2.182 117.826 115.700 -0.093 0.000 2.498 223 S HA 0.577 5.048 4.470 0.000 0.000 0.324 223 S C -0.440 174.102 174.600 -0.097 0.000 1.071 223 S CA -0.647 57.494 58.200 -0.098 0.000 1.113 223 S CB 0.170 63.325 63.200 -0.075 0.000 0.976 223 S HN 0.633 nan 8.310 nan 0.000 0.462 224 M N 4.001 123.525 119.600 -0.127 0.000 2.367 224 M HA 0.448 4.928 4.480 0.000 0.000 0.339 224 M C 0.526 176.770 176.300 -0.093 0.000 1.177 224 M CA -0.263 54.966 55.300 -0.118 0.000 1.068 224 M CB 1.462 33.960 32.600 -0.170 0.000 1.602 224 M HN 0.623 nan 8.290 nan 0.000 0.457 225 S N 1.713 117.386 115.700 -0.046 0.000 2.634 225 S HA 0.141 4.611 4.470 0.000 0.000 0.254 225 S C 0.500 175.114 174.600 0.024 0.000 1.299 225 S CA -0.276 57.920 58.200 -0.008 0.000 0.974 225 S CB 0.698 63.908 63.200 0.016 0.000 1.001 225 S HN 0.756 nan 8.310 nan 0.000 0.584 226 L N 0.809 122.068 121.223 0.060 0.000 2.388 226 L HA 0.431 4.771 4.340 0.000 0.000 0.209 226 L C 1.933 178.898 176.870 0.159 0.000 1.061 226 L CA 1.228 56.139 54.840 0.117 0.000 0.834 226 L CB -0.647 41.469 42.059 0.095 0.000 1.029 226 L HN 0.656 nan 8.230 nan 0.000 0.473 227 E N -0.744 119.524 120.200 0.113 0.000 2.285 227 E HA -0.088 4.262 4.350 0.000 0.000 0.194 227 E C 2.238 178.913 176.600 0.124 0.000 0.997 227 E CA 0.995 57.460 56.400 0.108 0.000 0.845 227 E CB -0.210 29.536 29.700 0.076 0.000 0.782 227 E HN 0.591 nan 8.360 nan 0.000 0.491 228 S N -0.587 115.189 115.700 0.128 0.000 2.395 228 S HA -0.127 4.343 4.470 0.000 0.000 0.225 228 S C 1.961 176.697 174.600 0.226 0.000 1.027 228 S CA 0.433 58.714 58.200 0.135 0.000 0.965 228 S CB -0.418 62.829 63.200 0.077 0.000 0.812 228 S HN 0.303 nan 8.310 nan 0.000 0.482 229 Y N 3.015 123.368 120.300 0.088 0.000 2.153 229 Y HA 0.135 4.685 4.550 0.000 0.000 0.289 229 Y C 2.084 178.137 175.900 0.254 0.000 1.119 229 Y CA 1.260 59.453 58.100 0.155 0.000 1.116 229 Y CB -1.000 37.504 38.460 0.073 0.000 1.004 229 Y HN 0.313 nan 8.280 nan 0.000 0.501 230 N N -1.321 117.515 118.700 0.228 0.000 2.091 230 N HA -0.254 4.486 4.740 0.000 0.000 0.193 230 N C 1.761 177.321 175.510 0.084 0.000 1.021 230 N CA 1.815 54.941 53.050 0.128 0.000 0.862 230 N CB -0.357 38.212 38.487 0.138 0.000 1.018 230 N HN 0.291 nan 8.380 nan 0.000 0.429 231 T N -0.339 114.284 114.554 0.115 0.000 2.896 231 T HA -0.114 4.236 4.350 0.000 0.000 0.263 231 T C 1.306 176.067 174.700 0.102 0.000 1.050 231 T CA 0.769 62.924 62.100 0.091 0.000 1.140 231 T CB -0.162 68.764 68.868 0.096 0.000 0.877 231 T HN 0.404 nan 8.240 nan 0.000 0.457 232 W N 1.988 123.253 121.300 -0.057 0.000 2.352 232 W HA 0.015 4.675 4.660 0.000 0.000 0.322 232 W C 2.390 178.822 176.519 -0.146 0.000 1.208 232 W CA 1.683 58.976 57.345 -0.087 0.000 1.286 232 W CB -0.999 28.410 29.460 -0.085 0.000 1.167 232 W HN 0.263 nan 8.180 nan 0.000 0.469 233 A N 1.117 123.919 122.820 -0.029 0.000 1.870 233 A HA -0.414 3.906 4.320 0.000 0.000 0.219 233 A C 1.947 179.380 177.584 -0.251 0.000 1.286 233 A CA 3.118 54.993 52.037 -0.270 0.000 0.682 233 A CB -1.484 17.401 19.000 -0.192 0.000 0.844 233 A HN 0.407 nan 8.150 nan 0.000 0.460 234 K N -2.050 118.282 120.400 -0.113 0.000 2.229 234 K HA -0.263 4.057 4.320 0.000 0.000 0.213 234 K C 1.474 177.999 176.600 -0.126 0.000 1.038 234 K CA 2.104 58.342 56.287 -0.082 0.000 0.936 234 K CB -0.512 31.964 32.500 -0.040 0.000 0.771 234 K HN 0.574 nan 8.250 nan 0.000 0.480 235 T N -0.963 113.470 114.554 -0.202 0.000 3.269 235 T HA 0.209 4.559 4.350 0.000 0.000 0.269 235 T C -0.143 174.367 174.700 -0.318 0.000 0.993 235 T CA -0.359 61.617 62.100 -0.205 0.000 0.909 235 T CB -0.262 68.514 68.868 -0.153 0.000 1.115 235 T HN 0.229 nan 8.240 nan 0.000 0.543 236 N N -0.130 118.323 118.700 -0.413 0.000 2.217 236 N HA 0.136 4.876 4.740 0.000 0.000 0.239 236 N C -0.536 174.859 175.510 -0.192 0.000 1.330 236 N CA -0.236 52.518 53.050 -0.494 0.000 0.838 236 N CB 0.853 38.598 38.487 -1.237 0.000 1.287 236 N HN 0.089 nan 8.380 nan 0.000 0.498 237 S N 0.685 116.332 115.700 -0.088 0.000 3.797 237 S HA -0.181 4.289 4.470 0.000 0.000 0.374 237 S C -0.895 173.777 174.600 0.121 0.000 0.970 237 S CA 0.710 58.913 58.200 0.006 0.000 1.177 237 S CB -1.259 61.945 63.200 0.006 0.000 0.891 237 S HN 0.402 nan 8.310 nan 0.000 0.491 238 F N 0.104 119.966 119.950 -0.146 0.000 2.631 238 F HA 0.529 5.056 4.527 0.000 0.000 0.308 238 F C 0.554 176.316 175.800 -0.063 0.000 1.097 238 F CA -0.331 57.628 58.000 -0.069 0.000 0.952 238 F CB 1.566 40.528 39.000 -0.065 0.000 1.307 238 F HN 0.114 nan 8.300 nan 0.000 0.450 239 T N -1.484 113.149 114.554 0.131 0.000 2.918 239 T HA 0.402 4.752 4.350 0.000 0.000 0.283 239 T C -0.388 174.405 174.700 0.155 0.000 1.001 239 T CA -0.985 61.179 62.100 0.107 0.000 1.041 239 T CB 1.164 70.086 68.868 0.090 0.000 1.028 239 T HN 0.490 nan 8.240 nan 0.000 0.511 240 E N 1.168 121.444 120.200 0.126 0.000 2.161 240 E HA 0.079 4.429 4.350 0.000 0.000 0.263 240 E C -0.136 176.609 176.600 0.241 0.000 1.185 240 E CA -0.362 56.135 56.400 0.161 0.000 0.938 240 E CB 0.179 29.953 29.700 0.123 0.000 1.023 240 E HN 0.467 nan 8.360 nan 0.000 0.433 241 L N 4.564 126.015 121.223 0.380 0.000 3.272 241 L HA -0.184 4.156 4.340 0.000 0.000 0.312 241 L C 1.293 178.324 176.870 0.269 0.000 1.180 241 L CA 0.522 55.587 54.840 0.375 0.000 1.192 241 L CB -0.740 41.562 42.059 0.404 0.000 1.558 241 L HN 0.573 nan 8.230 nan 0.000 0.409 242 S N 0.817 116.649 115.700 0.221 0.000 2.511 242 S HA -0.304 4.166 4.470 0.000 0.000 0.282 242 S C 0.923 175.617 174.600 0.158 0.000 1.179 242 S CA 1.506 59.806 58.200 0.166 0.000 1.125 242 S CB -0.635 62.649 63.200 0.140 0.000 1.035 242 S HN 0.898 nan 8.310 nan 0.000 0.452 243 S N -1.749 114.067 115.700 0.194 0.000 2.627 243 S HA 0.489 4.959 4.470 0.000 0.000 0.268 243 S C 0.305 175.047 174.600 0.236 0.000 1.130 243 S CA 0.003 58.307 58.200 0.173 0.000 0.819 243 S CB 0.827 64.105 63.200 0.131 0.000 1.100 243 S HN 0.610 nan 8.310 nan 0.000 0.465 244 T N -0.912 113.757 114.554 0.192 0.000 3.022 244 T HA 0.226 4.576 4.350 0.000 0.000 0.250 244 T C 0.705 175.561 174.700 0.259 0.000 1.060 244 T CA 0.568 62.802 62.100 0.223 0.000 1.013 244 T CB -0.354 68.579 68.868 0.109 0.000 0.982 244 T HN 0.549 nan 8.240 nan 0.000 0.508 245 D N 2.661 123.164 120.400 0.172 0.000 2.144 245 D HA -0.025 4.615 4.640 0.000 0.000 0.199 245 D C 2.365 178.724 176.300 0.097 0.000 0.984 245 D CA 1.259 55.327 54.000 0.113 0.000 0.834 245 D CB -0.502 40.340 40.800 0.069 0.000 0.955 245 D HN 0.558 nan 8.370 nan 0.000 0.465 246 A N 0.917 123.793 122.820 0.095 0.000 1.958 246 A HA -0.206 4.114 4.320 0.000 0.000 0.221 246 A C 1.626 179.051 177.584 -0.265 0.000 1.178 246 A CA 1.260 53.230 52.037 -0.113 0.000 0.642 246 A CB -0.954 17.912 19.000 -0.223 0.000 0.816 246 A HN 0.209 nan 8.150 nan 0.000 0.453 247 F N 0.299 120.253 119.950 0.006 0.000 2.732 247 F HA 0.139 4.666 4.527 0.000 0.000 0.303 247 F C 2.094 177.812 175.800 -0.138 0.000 1.110 247 F CA 0.150 58.103 58.000 -0.078 0.000 1.355 247 F CB -0.656 38.320 39.000 -0.039 0.000 1.081 247 F HN 0.060 nan 8.300 nan 0.000 0.565 248 S N 1.330 117.066 115.700 0.060 0.000 2.427 248 S HA -0.388 4.082 4.470 0.000 0.000 0.261 248 S C 1.960 176.529 174.600 -0.051 0.000 1.091 248 S CA 2.619 60.823 58.200 0.007 0.000 1.251 248 S CB -0.616 62.577 63.200 -0.011 0.000 1.160 248 S HN 0.419 nan 8.310 nan 0.000 0.436 249 M N 0.881 120.428 119.600 -0.089 0.000 2.159 249 M HA 0.030 4.510 4.480 0.000 0.000 0.263 249 M C 2.085 178.282 176.300 -0.171 0.000 1.063 249 M CA 1.350 56.571 55.300 -0.133 0.000 1.110 249 M CB -0.685 31.826 32.600 -0.148 0.000 1.374 249 M HN 0.183 nan 8.290 nan 0.000 0.411 250 L N -0.087 120.998 121.223 -0.230 0.000 2.027 250 L HA -0.114 4.226 4.340 0.000 0.000 0.206 250 L C 2.896 179.505 176.870 -0.435 0.000 1.074 250 L CA 1.122 55.731 54.840 -0.384 0.000 0.745 250 L CB -0.990 40.642 42.059 -0.712 0.000 0.898 250 L HN 0.383 nan 8.230 nan 0.000 0.433 251 A N 0.274 122.845 122.820 -0.415 0.000 1.903 251 A HA -0.289 4.031 4.320 0.000 0.000 0.219 251 A C 2.496 180.067 177.584 -0.021 0.000 1.191 251 A CA 2.232 54.223 52.037 -0.077 0.000 0.638 251 A CB -0.801 18.218 19.000 0.033 0.000 0.823 251 A HN 0.454 nan 8.150 nan 0.000 0.451 252 A N -0.633 122.152 122.820 -0.059 0.000 1.835 252 A HA 0.043 4.363 4.320 0.000 0.000 0.215 252 A C 2.441 180.002 177.584 -0.039 0.000 1.199 252 A CA 3.379 55.389 52.037 -0.045 0.000 0.615 252 A CB -1.263 17.698 19.000 -0.066 0.000 0.838 252 A HN 0.929 nan 8.150 nan 0.000 0.444 253 K N -0.698 119.663 120.400 -0.066 0.000 2.144 253 K HA -0.234 4.087 4.320 0.000 0.000 0.209 253 K C 1.956 178.577 176.600 0.034 0.000 1.047 253 K CA 2.882 59.153 56.287 -0.027 0.000 0.927 253 K CB -1.876 nan 32.500 nan 0.000 0.716 253 K HN 1.022 nan 8.250 nan 0.000 0.454 254 T N -5.415 109.173 114.554 0.056 0.000 3.001 254 T HA 0.406 4.756 4.350 0.000 0.000 0.251 254 T C 1.587 176.318 174.700 0.052 0.000 1.040 254 T CA 1.036 63.184 62.100 0.081 0.000 0.985 254 T CB 0.332 69.299 68.868 0.166 0.000 1.011 254 T HN 1.565 nan 8.240 nan 0.000 0.509 255 G N 1.753 110.580 108.800 0.044 0.000 2.198 255 G HA2 -0.174 3.786 3.960 0.000 0.000 0.257 255 G HA3 -0.174 3.786 3.960 0.000 0.000 0.257 255 G C -0.381 174.535 174.900 0.027 0.000 1.042 255 G CA -0.163 44.950 45.100 0.022 0.000 0.791 255 G HN 0.637 nan 8.290 nan 0.000 0.502 256 Q N 0.051 119.903 119.800 0.086 0.000 2.375 256 Q HA 0.594 4.934 4.340 0.000 0.000 0.271 256 Q C 0.302 176.365 176.000 0.105 0.000 1.074 256 Q CA -0.121 55.718 55.803 0.059 0.000 0.808 256 Q CB 1.987 30.741 28.738 0.026 0.000 1.327 256 Q HN 0.683 nan 8.270 nan 0.000 0.441 257 S N -0.292 115.418 115.700 0.017 0.000 2.565 257 S HA 0.225 4.695 4.470 0.000 0.000 0.276 257 S C 1.323 175.908 174.600 -0.024 0.000 1.326 257 S CA -0.695 57.511 58.200 0.009 0.000 1.045 257 S CB 0.986 64.167 63.200 -0.033 0.000 0.918 257 S HN 0.400 nan 8.310 nan 0.000 0.505 258 V N 2.329 122.241 119.914 -0.004 0.000 2.324 258 V HA -0.200 3.920 4.120 0.000 0.000 0.250 258 V C 2.552 178.527 176.094 -0.198 0.000 1.060 258 V CA 2.293 64.510 62.300 -0.139 0.000 1.042 258 V CB -1.151 30.592 31.823 -0.133 0.000 0.650 258 V HN 0.871 nan 8.190 nan 0.000 0.450 259 E N 0.559 120.683 120.200 -0.127 0.000 2.097 259 E HA -0.206 4.144 4.350 0.000 0.000 0.196 259 E C 2.429 178.930 176.600 -0.165 0.000 1.000 259 E CA 2.110 58.428 56.400 -0.137 0.000 0.804 259 E CB -0.463 29.189 29.700 -0.081 0.000 0.740 259 E HN 0.680 nan 8.360 nan 0.000 0.454 260 K N 0.574 120.887 120.400 -0.146 0.000 2.283 260 K HA -0.000 4.320 4.320 0.000 0.000 0.202 260 K C 1.958 178.435 176.600 -0.205 0.000 1.048 260 K CA 1.188 57.381 56.287 -0.158 0.000 0.948 260 K CB -0.676 31.742 32.500 -0.137 0.000 0.742 260 K HN 0.121 nan 8.250 nan 0.000 0.458 261 L N 0.053 121.124 121.223 -0.254 0.000 2.127 261 L HA 0.026 4.366 4.340 0.000 0.000 0.203 261 L C 2.576 179.233 176.870 -0.355 0.000 1.080 261 L CA 0.477 55.133 54.840 -0.307 0.000 0.768 261 L CB -0.335 41.465 42.059 -0.432 0.000 0.924 261 L HN 0.262 nan 8.230 nan 0.000 0.444 262 L N -0.327 120.626 121.223 -0.450 0.000 2.051 262 L HA -0.323 4.017 4.340 0.000 0.000 0.214 262 L C 2.290 178.846 176.870 -0.523 0.000 1.076 262 L CA 1.681 56.090 54.840 -0.719 0.000 0.758 262 L CB -0.904 40.716 42.059 -0.733 0.000 0.890 262 L HN 0.455 nan 8.230 nan 0.000 0.433 263 D N 0.323 120.513 120.400 -0.349 0.000 2.108 263 D HA -0.188 4.452 4.640 0.000 0.000 0.190 263 D C 2.224 178.385 176.300 -0.231 0.000 0.995 263 D CA 2.225 56.066 54.000 -0.265 0.000 0.834 263 D CB 0.197 40.880 40.800 -0.196 0.000 0.967 263 D HN 0.382 nan 8.370 nan 0.000 0.446 264 S N 0.511 116.100 115.700 -0.184 0.000 2.392 264 S HA -0.212 4.258 4.470 0.000 0.000 0.232 264 S C 2.346 176.888 174.600 -0.096 0.000 1.041 264 S CA 1.003 59.136 58.200 -0.112 0.000 1.026 264 S CB -0.863 62.309 63.200 -0.047 0.000 0.845 264 S HN 0.343 nan 8.310 nan 0.000 0.465 265 I N 1.524 122.010 120.570 -0.140 0.000 2.036 265 I HA -0.190 3.980 4.170 0.000 0.000 0.231 265 I C 2.481 178.541 176.117 -0.095 0.000 1.044 265 I CA 1.555 62.818 61.300 -0.061 0.000 1.315 265 I CB -0.905 37.065 38.000 -0.050 0.000 1.051 265 I HN 0.183 nan 8.210 nan 0.000 0.391 266 V N 0.617 120.336 119.914 -0.325 0.000 2.353 266 V HA -0.356 3.764 4.120 0.000 0.000 0.260 266 V C 2.160 178.188 176.094 -0.110 0.000 1.091 266 V CA 2.022 64.048 62.300 -0.455 0.000 1.088 266 V CB -1.013 30.282 31.823 -0.879 0.000 0.672 266 V HN 0.401 nan 8.190 nan 0.000 0.455 267 R N -1.197 119.259 120.500 -0.073 0.000 2.335 267 R HA 0.296 4.636 4.340 0.000 0.000 0.223 267 R C 1.487 177.864 176.300 0.130 0.000 0.940 267 R CA 0.188 56.303 56.100 0.026 0.000 1.086 267 R CB 0.081 30.378 30.300 -0.004 0.000 1.073 267 R HN 0.473 nan 8.270 nan 0.000 0.504 268 L N -1.819 119.517 121.223 0.187 0.000 2.717 268 L HA 0.141 4.481 4.340 0.000 0.000 0.239 268 L C 1.411 178.566 176.870 0.476 0.000 1.086 268 L CA 0.105 55.192 54.840 0.411 0.000 0.897 268 L CB 0.238 42.526 42.059 0.381 0.000 1.214 268 L HN 0.033 nan 8.230 nan 0.000 0.508 269 N N 0.125 119.007 118.700 0.303 0.000 2.550 269 N HA -0.106 4.634 4.740 0.000 0.000 0.186 269 N C 1.600 177.242 175.510 0.220 0.000 1.110 269 N CA 0.882 54.093 53.050 0.268 0.000 0.912 269 N CB 0.303 38.954 38.487 0.274 0.000 0.968 269 N HN 0.147 nan 8.380 nan 0.000 0.448 270 K N -1.376 119.158 120.400 0.224 0.000 2.168 270 K HA 0.280 4.600 4.320 0.000 0.000 0.201 270 K C 0.632 177.341 176.600 0.182 0.000 1.049 270 K CA 0.673 57.067 56.287 0.179 0.000 0.974 270 K CB 0.662 33.257 32.500 0.157 0.000 0.792 270 K HN 0.136 nan 8.250 nan 0.000 0.463 271 G N -0.128 108.837 108.800 0.275 0.000 2.411 271 G HA2 0.374 4.334 3.960 0.000 0.000 0.295 271 G HA3 0.374 4.334 3.960 0.000 0.000 0.295 271 G C -1.079 174.165 174.900 0.572 0.000 1.542 271 G CA -0.673 44.609 45.100 0.304 0.000 0.814 271 G HN -0.052 nan 8.290 nan 0.000 0.557 272 F N 0.882 120.910 119.950 0.131 0.000 2.728 272 F HA 0.352 4.879 4.527 0.000 0.000 0.314 272 F C 1.871 177.630 175.800 -0.067 0.000 1.094 272 F CA -0.107 57.976 58.000 0.139 0.000 1.217 272 F CB 0.692 39.804 39.000 0.186 0.000 1.056 272 F HN 1.117 nan 8.300 nan 0.000 0.577 273 G N 1.057 109.941 108.800 0.139 0.000 2.306 273 G HA2 0.007 3.967 3.960 0.000 0.000 0.274 273 G HA3 0.007 3.967 3.960 0.000 0.000 0.274 273 G C 1.390 176.252 174.900 -0.064 0.000 0.890 273 G CA 0.623 45.730 45.100 0.012 0.000 1.298 273 G HN 1.195 nan 8.290 nan 0.000 0.445 274 G N -0.640 108.151 108.800 -0.014 0.000 2.196 274 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 274 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 274 G C 0.569 175.404 174.900 -0.108 0.000 0.975 274 G CA 1.092 46.165 45.100 -0.044 0.000 0.648 274 G HN 1.094 nan 8.290 nan 0.000 0.538 275 R N 0.766 121.147 120.500 -0.199 0.000 2.312 275 R HA 0.558 4.898 4.340 0.000 0.000 0.311 275 R C 0.145 176.475 176.300 0.050 0.000 1.004 275 R CA 0.300 56.117 56.100 -0.471 0.000 0.902 275 R CB 1.148 30.531 30.300 -1.529 0.000 1.073 275 R HN 0.321 nan 8.270 nan 0.000 0.457 276 T N 0.563 115.220 114.554 0.172 0.000 2.842 276 T HA 0.424 4.774 4.350 0.000 0.000 0.308 276 T C 0.273 175.297 174.700 0.539 0.000 1.041 276 T CA -0.758 61.599 62.100 0.427 0.000 0.964 276 T CB 0.281 69.302 68.868 0.255 0.000 0.972 276 T HN 0.377 nan 8.240 nan 0.000 0.460 277 I N 4.444 125.364 120.570 0.582 0.000 2.436 277 I HA 0.170 4.340 4.170 0.000 0.000 0.289 277 I C 0.780 176.988 176.117 0.152 0.000 1.083 277 I CA -0.422 61.007 61.300 0.215 0.000 1.372 277 I CB 0.298 38.242 38.000 -0.094 0.000 1.408 277 I HN 0.787 nan 8.210 nan 0.000 0.516 278 L N 5.851 127.065 121.223 -0.014 0.000 3.678 278 L HA -0.358 3.982 4.340 0.000 0.000 0.425 278 L C 0.977 177.759 176.870 -0.147 0.000 1.240 278 L CA 0.541 55.317 54.840 -0.106 0.000 0.876 278 L CB -1.499 40.435 42.059 -0.208 0.000 1.766 278 L HN 1.010 nan 8.230 nan 0.000 0.917 279 S N -3.944 111.751 115.700 -0.007 0.000 2.981 279 S HA -0.236 4.234 4.470 0.000 0.000 0.274 279 S C 0.144 174.800 174.600 0.093 0.000 1.297 279 S CA 1.693 59.891 58.200 -0.004 0.000 1.266 279 S CB -1.199 61.944 63.200 -0.095 0.000 1.542 279 S HN 0.497 nan 8.310 nan 0.000 0.674 280 Y N 0.400 120.861 120.300 0.268 0.000 2.419 280 Y HA 0.658 5.208 4.550 0.000 0.000 0.328 280 Y C 1.570 177.621 175.900 0.251 0.000 1.162 280 Y CA -0.830 57.401 58.100 0.218 0.000 1.174 280 Y CB 0.593 39.169 38.460 0.195 0.000 1.228 280 Y HN 0.038 nan 8.280 nan 0.000 0.473 281 G N -0.034 108.933 108.800 0.279 0.000 2.880 281 G HA2 0.253 4.213 3.960 0.000 0.000 0.209 281 G HA3 0.253 4.213 3.960 0.000 0.000 0.209 281 G C -0.148 174.574 174.900 -0.297 0.000 1.157 281 G CA 0.567 45.732 45.100 0.109 0.000 0.779 281 G HN 0.541 nan 8.290 nan 0.000 0.539 282 S N -1.265 114.275 115.700 -0.267 0.000 2.656 282 S HA 0.579 5.049 4.470 0.000 0.000 0.273 282 S C -0.660 173.869 174.600 -0.119 0.000 1.168 282 S CA -0.934 56.922 58.200 -0.574 0.000 0.817 282 S CB 1.207 64.190 63.200 -0.362 0.000 1.146 282 S HN -0.006 nan 8.310 nan 0.000 0.475 283 L N 0.966 122.192 121.223 0.004 0.000 2.499 283 L HA 0.229 4.569 4.340 0.000 0.000 0.273 283 L C -0.015 176.807 176.870 -0.081 0.000 1.195 283 L CA -0.283 54.670 54.840 0.189 0.000 0.882 283 L CB 0.304 42.569 42.059 0.344 0.000 1.133 283 L HN 0.853 nan 8.230 nan 0.000 0.483 284 C N 4.698 123.783 119.300 -0.358 0.000 2.298 284 C HA 0.342 4.802 4.460 0.000 0.000 0.323 284 C C 0.677 175.525 174.990 -0.235 0.000 1.284 284 C CA -0.725 57.983 59.018 -0.516 0.000 1.577 284 C CB 0.367 27.514 27.740 -0.989 0.000 2.249 284 C HN 0.896 nan 8.230 nan 0.000 0.497 285 D N 3.334 123.662 120.400 -0.119 0.000 2.559 285 D HA 0.043 4.684 4.640 0.000 0.000 0.234 285 D C 0.915 177.207 176.300 -0.013 0.000 1.226 285 D CA 0.006 54.001 54.000 -0.008 0.000 0.830 285 D CB -0.008 40.758 40.800 -0.057 0.000 1.028 285 D HN 0.705 nan 8.370 nan 0.000 0.492 286 E N -0.135 120.037 120.200 -0.046 0.000 2.216 286 E HA 0.017 4.367 4.350 0.000 0.000 0.192 286 E C -0.132 176.317 176.600 -0.252 0.000 0.988 286 E CA 0.543 56.808 56.400 -0.224 0.000 0.834 286 E CB 0.157 29.583 29.700 -0.457 0.000 0.772 286 E HN 0.326 nan 8.360 nan 0.000 0.479 287 F N 1.162 121.133 119.950 0.036 0.000 2.443 287 F HA 0.184 4.711 4.527 0.000 0.000 0.335 287 F C 1.030 176.890 175.800 0.100 0.000 1.104 287 F CA -1.085 56.962 58.000 0.079 0.000 1.013 287 F CB 1.085 40.169 39.000 0.140 0.000 1.136 287 F HN -0.286 nan 8.300 nan 0.000 0.470 288 T N -0.273 114.424 114.554 0.239 0.000 2.816 288 T HA 0.295 4.645 4.350 0.000 0.000 0.282 288 T C -2.080 172.707 174.700 0.144 0.000 0.993 288 T CA -1.783 60.412 62.100 0.159 0.000 0.994 288 T CB 1.473 70.390 68.868 0.083 0.000 1.025 288 T HN 0.254 nan 8.240 nan 0.000 0.529 289 P HA -0.075 nan 4.420 nan 0.000 0.215 289 P C 1.694 178.993 177.300 -0.002 0.000 1.157 289 P CA 1.332 64.403 63.100 -0.048 0.000 0.868 289 P CB -0.280 31.244 31.700 -0.292 0.000 0.788 290 T N -0.374 114.181 114.554 0.000 0.000 2.684 290 T HA -0.178 4.172 4.350 0.000 0.000 0.267 290 T C 1.587 176.325 174.700 0.062 0.000 1.036 290 T CA 1.413 63.525 62.100 0.021 0.000 1.148 290 T CB -0.795 68.081 68.868 0.014 0.000 0.863 290 T HN 0.346 nan 8.240 nan 0.000 0.436 291 E N 0.527 120.783 120.200 0.094 0.000 2.085 291 E HA -0.102 4.248 4.350 0.000 0.000 0.194 291 E C 2.379 179.058 176.600 0.131 0.000 0.994 291 E CA 0.945 57.422 56.400 0.128 0.000 0.801 291 E CB -0.381 29.439 29.700 0.199 0.000 0.743 291 E HN 0.243 nan 8.360 nan 0.000 0.453 292 V N 1.790 121.786 119.914 0.138 0.000 2.220 292 V HA -0.303 3.817 4.120 0.000 0.000 0.246 292 V C 2.331 178.466 176.094 0.068 0.000 1.049 292 V CA 1.903 64.261 62.300 0.097 0.000 1.003 292 V CB -0.484 31.417 31.823 0.130 0.000 0.634 292 V HN 0.255 nan 8.190 nan 0.000 0.444 293 I N -0.577 120.057 120.570 0.106 0.000 2.118 293 I HA -0.332 3.838 4.170 0.000 0.000 0.241 293 I C 2.767 178.981 176.117 0.161 0.000 1.070 293 I CA 1.954 63.364 61.300 0.185 0.000 1.327 293 I CB -0.525 37.554 38.000 0.131 0.000 1.034 293 I HN 0.232 nan 8.210 nan 0.000 0.405 294 R N 0.172 120.731 120.500 0.098 0.000 2.081 294 R HA -0.225 4.115 4.340 0.000 0.000 0.235 294 R C 2.352 178.677 176.300 0.042 0.000 1.131 294 R CA 1.585 57.731 56.100 0.078 0.000 0.960 294 R CB -0.385 29.953 30.300 0.064 0.000 0.856 294 R HN 0.463 nan 8.270 nan 0.000 0.436 295 Q N -0.033 119.783 119.800 0.026 0.000 2.167 295 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 295 Q C 1.800 177.745 176.000 -0.093 0.000 0.970 295 Q CA 1.179 56.979 55.803 -0.005 0.000 0.855 295 Q CB 0.265 29.019 28.738 0.027 0.000 0.911 295 Q HN 0.231 nan 8.270 nan 0.000 0.438 296 M N -0.519 118.961 119.600 -0.200 0.000 2.394 296 M HA 0.040 4.520 4.480 0.000 0.000 0.266 296 M C -0.284 175.587 176.300 -0.715 0.000 1.098 296 M CA 0.880 55.863 55.300 -0.528 0.000 1.149 296 M CB 0.279 32.402 32.600 -0.794 0.000 1.369 296 M HN 0.064 nan 8.290 nan 0.000 0.450 297 Y N -0.494 119.809 120.300 0.004 0.000 2.294 297 Y HA 0.571 5.121 4.550 0.000 0.000 0.329 297 Y C 0.662 176.564 175.900 0.004 0.000 1.135 297 Y CA -1.935 56.165 58.100 0.001 0.000 1.213 297 Y CB -0.319 38.137 38.460 -0.006 0.000 1.141 297 Y HN 0.183 nan 8.280 nan 0.000 0.446 298 G N 2.829 111.705 108.800 0.126 0.000 2.349 298 G HA2 0.123 4.083 3.960 0.000 0.000 0.279 298 G HA3 0.123 4.083 3.960 0.000 0.000 0.279 298 G C 0.459 175.410 174.900 0.085 0.000 0.739 298 G CA -0.009 45.143 45.100 0.086 0.000 1.132 298 G HN 0.517 nan 8.290 nan 0.000 0.306 299 V N 0.000 119.962 119.914 0.080 0.000 2.409 299 V HA 0.000 4.120 4.120 0.000 0.000 0.244 299 V CA 0.000 62.334 62.300 0.056 0.000 1.235 299 V CB 0.000 31.852 31.823 0.048 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556