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 2bwp_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAKAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 D N -0.810 119.576 120.400 -0.023 0.000 2.317 2 D HA -0.001 4.635 4.640 -0.006 0.000 0.211 2 D C 1.110 177.307 176.300 -0.172 0.000 0.966 2 D CA 1.202 55.123 54.000 -0.133 0.000 0.876 2 D CB -0.115 40.548 40.800 -0.227 0.000 0.927 2 D HN 0.450 nan 8.370 nan 0.000 0.519 3 Y N 0.865 121.169 120.300 0.006 0.000 2.263 3 Y HA -0.067 4.480 4.550 -0.006 0.000 0.292 3 Y C 2.020 177.926 175.900 0.009 0.000 1.130 3 Y CA 0.642 58.747 58.100 0.008 0.000 1.179 3 Y CB -0.260 38.205 38.460 0.008 0.000 0.998 3 Y HN -0.033 nan 8.280 nan 0.000 0.532 4 N N 0.021 118.813 118.700 0.154 0.000 2.171 4 N HA -0.124 4.612 4.740 -0.006 0.000 0.184 4 N C 1.886 177.426 175.510 0.051 0.000 1.021 4 N CA 0.786 53.889 53.050 0.089 0.000 0.854 4 N CB -0.709 37.819 38.487 0.070 0.000 0.994 4 N HN 0.274 nan 8.380 nan 0.000 0.426 5 L N 1.234 122.474 121.223 0.027 0.000 2.013 5 L HA -0.153 4.184 4.340 -0.006 0.000 0.212 5 L C 2.040 178.916 176.870 0.010 0.000 1.073 5 L CA 1.806 56.651 54.840 0.008 0.000 0.753 5 L CB -0.839 41.212 42.059 -0.014 0.000 0.890 5 L HN 0.153 nan 8.230 nan 0.000 0.432 6 A N -0.691 122.134 122.820 0.009 0.000 1.877 6 A HA -0.154 4.162 4.320 -0.006 0.000 0.216 6 A C 2.264 179.872 177.584 0.039 0.000 1.186 6 A CA 1.903 53.949 52.037 0.015 0.000 0.620 6 A CB -0.918 18.086 19.000 0.006 0.000 0.822 6 A HN 0.504 nan 8.150 nan 0.000 0.443 7 L N -0.438 120.820 121.223 0.058 0.000 2.042 7 L HA -0.234 4.103 4.340 -0.006 0.000 0.210 7 L C 2.178 179.079 176.870 0.051 0.000 1.076 7 L CA 1.586 56.463 54.840 0.061 0.000 0.749 7 L CB -0.701 41.399 42.059 0.069 0.000 0.893 7 L HN 0.308 nan 8.230 nan 0.000 0.432 8 D N 0.081 120.506 120.400 0.042 0.000 2.123 8 D HA -0.178 4.459 4.640 -0.006 0.000 0.196 8 D C 2.219 178.540 176.300 0.036 0.000 0.992 8 D CA 1.191 55.211 54.000 0.034 0.000 0.833 8 D CB -0.051 40.761 40.800 0.020 0.000 0.954 8 D HN 0.264 nan 8.370 nan 0.000 0.455 9 K N 0.413 120.831 120.400 0.030 0.000 2.026 9 K HA -0.036 4.280 4.320 -0.006 0.000 0.208 9 K C 2.155 178.779 176.600 0.040 0.000 1.048 9 K CA 1.150 57.454 56.287 0.029 0.000 0.929 9 K CB -0.145 32.366 32.500 0.018 0.000 0.713 9 K HN 0.037 nan 8.250 nan 0.000 0.439 10 A N 1.286 124.131 122.820 0.043 0.000 1.933 10 A HA -0.144 4.172 4.320 -0.006 0.000 0.218 10 A C 2.104 179.723 177.584 0.058 0.000 1.175 10 A CA 1.332 53.398 52.037 0.049 0.000 0.628 10 A CB -0.512 18.518 19.000 0.050 0.000 0.814 10 A HN 0.177 nan 8.150 nan 0.000 0.444 11 I N -1.207 119.403 120.570 0.066 0.000 2.277 11 I HA -0.204 3.962 4.170 -0.006 0.000 0.243 11 I C 2.626 178.796 176.117 0.087 0.000 1.094 11 I CA 1.463 62.808 61.300 0.076 0.000 1.393 11 I CB -0.248 37.804 38.000 0.087 0.000 1.078 11 I HN 0.327 nan 8.210 nan 0.000 0.417 12 Q N 1.610 121.478 119.800 0.113 0.000 2.197 12 Q HA -0.274 4.062 4.340 -0.006 0.000 0.207 12 Q C 1.985 178.052 176.000 0.110 0.000 0.984 12 Q CA 1.808 57.695 55.803 0.140 0.000 0.869 12 Q CB -0.297 28.479 28.738 0.064 0.000 0.906 12 Q HN 0.325 nan 8.270 nan 0.000 0.426 13 K N -0.642 119.800 120.400 0.071 0.000 2.057 13 K HA -0.112 4.204 4.320 -0.006 0.000 0.207 13 K C 1.912 178.547 176.600 0.058 0.000 1.049 13 K CA 1.335 57.656 56.287 0.057 0.000 0.931 13 K CB -0.179 32.350 32.500 0.048 0.000 0.714 13 K HN 0.299 nan 8.250 nan 0.000 0.440 14 L N 0.103 121.349 121.223 0.038 0.000 2.046 14 L HA -0.234 4.102 4.340 -0.006 0.000 0.208 14 L C 2.546 179.420 176.870 0.007 0.000 1.077 14 L CA 1.193 56.047 54.840 0.023 0.000 0.747 14 L CB -0.703 41.374 42.059 0.031 0.000 0.896 14 L HN 0.347 nan 8.230 nan 0.000 0.432 15 H N -0.133 118.980 119.070 0.071 0.000 2.326 15 H HA -0.134 4.418 4.556 -0.006 0.000 0.301 15 H C 1.866 177.211 175.328 0.029 0.000 1.081 15 H CA 1.548 57.611 56.048 0.025 0.000 1.334 15 H CB -0.186 29.532 29.762 -0.072 0.000 1.385 15 H HN 0.352 nan 8.280 nan 0.000 0.504 16 D N 0.882 121.365 120.400 0.138 0.000 2.182 16 D HA -0.121 4.516 4.640 -0.006 0.000 0.201 16 D C 1.555 177.891 176.300 0.060 0.000 0.986 16 D CA 1.009 55.056 54.000 0.078 0.000 0.847 16 D CB -0.179 40.653 40.800 0.053 0.000 0.942 16 D HN 0.578 nan 8.370 nan 0.000 0.467 17 E N -0.543 119.694 120.200 0.061 0.000 2.489 17 E HA 0.225 4.572 4.350 -0.006 0.000 0.193 17 E C 1.168 177.808 176.600 0.067 0.000 1.057 17 E CA 0.273 56.701 56.400 0.048 0.000 0.866 17 E CB 0.390 30.114 29.700 0.040 0.000 0.916 17 E HN 0.216 nan 8.360 nan 0.000 0.500 18 G N 2.900 111.754 108.800 0.089 0.000 2.179 18 G HA2 -0.370 3.586 3.960 -0.006 0.000 0.257 18 G HA3 -0.370 3.586 3.960 -0.006 0.000 0.257 18 G C 0.802 175.766 174.900 0.107 0.000 1.010 18 G CA 0.796 45.959 45.100 0.104 0.000 0.736 18 G HN 0.444 nan 8.290 nan 0.000 0.513 19 R N -1.042 119.520 120.500 0.103 0.000 2.546 19 R HA 0.383 4.720 4.340 -0.006 0.000 0.320 19 R C 0.502 176.840 176.300 0.063 0.000 1.021 19 R CA -0.680 55.477 56.100 0.095 0.000 1.088 19 R CB 0.208 30.582 30.300 0.124 0.000 1.278 19 R HN 0.368 nan 8.270 nan 0.000 0.557 20 Y N 2.444 122.691 120.300 -0.088 0.000 2.465 20 Y HA 0.177 4.723 4.550 -0.007 0.000 0.331 20 Y C -0.279 175.568 175.900 -0.089 0.000 1.102 20 Y CA -0.296 57.691 58.100 -0.188 0.000 1.358 20 Y CB 0.608 38.781 38.460 -0.479 0.000 1.213 20 Y HN 0.024 nan 8.280 nan 0.000 0.525 21 R N 4.193 124.324 120.500 -0.615 0.000 2.265 21 R HA 0.324 4.661 4.340 -0.006 0.000 0.319 21 R C -0.656 175.320 176.300 -0.540 0.000 1.006 21 R CA -0.547 55.322 56.100 -0.385 0.000 0.880 21 R CB 1.025 31.204 30.300 -0.200 0.000 1.077 21 R HN 0.620 nan 8.270 nan 0.000 0.454 22 T N 4.379 118.833 114.554 -0.167 0.000 2.744 22 T HA 0.332 4.678 4.350 -0.006 0.000 0.291 22 T C -0.269 174.488 174.700 0.095 0.000 0.957 22 T CA -0.396 61.654 62.100 -0.084 0.000 1.002 22 T CB 0.298 69.215 68.868 0.082 0.000 0.919 22 T HN 0.150 nan 8.240 nan 0.000 0.468 23 F N 2.676 122.625 119.950 -0.001 0.000 2.389 23 F HA 0.419 4.942 4.527 -0.007 0.000 0.337 23 F C 0.642 176.457 175.800 0.025 0.000 1.112 23 F CA -1.897 56.108 58.000 0.008 0.000 1.192 23 F CB 0.312 39.313 39.000 0.001 0.000 1.185 23 F HN 0.267 nan 8.300 nan 0.000 0.552 24 I N 2.382 123.068 120.570 0.192 0.000 2.336 24 I HA 0.121 4.287 4.170 -0.006 0.000 0.292 24 I C -0.057 176.085 176.117 0.042 0.000 0.991 24 I CA -0.652 60.661 61.300 0.022 0.000 1.227 24 I CB 1.136 38.884 38.000 -0.419 0.000 1.366 24 I HN 0.421 nan 8.210 nan 0.000 0.466 25 D N 8.179 128.676 120.400 0.162 0.000 2.347 25 D HA 0.416 5.052 4.640 -0.006 0.000 0.235 25 D C -0.456 175.930 176.300 0.144 0.000 1.149 25 D CA -0.160 53.918 54.000 0.129 0.000 0.850 25 D CB 0.813 41.689 40.800 0.126 0.000 1.061 25 D HN 0.520 nan 8.370 nan 0.000 0.487 26 I N -0.350 120.255 120.570 0.057 0.000 3.002 26 I HA 0.606 4.773 4.170 -0.006 0.000 0.310 26 I C -1.034 175.108 176.117 0.041 0.000 1.087 26 I CA -0.842 60.492 61.300 0.057 0.000 1.017 26 I CB 2.541 40.538 38.000 -0.006 0.000 1.226 26 I HN 0.049 nan 8.210 nan 0.000 0.443 27 E N 3.341 123.571 120.200 0.051 0.000 2.316 27 E HA 0.378 4.724 4.350 -0.006 0.000 0.254 27 E C -1.317 175.315 176.600 0.055 0.000 0.902 27 E CA -0.752 55.675 56.400 0.045 0.000 0.801 27 E CB 1.795 31.523 29.700 0.046 0.000 1.270 27 E HN 0.490 nan 8.360 nan 0.000 0.414 28 R N 1.864 122.387 120.500 0.038 0.000 2.537 28 R HA 0.038 4.374 4.340 -0.006 0.000 0.280 28 R C 0.216 176.634 176.300 0.198 0.000 1.058 28 R CA 0.148 56.274 56.100 0.044 0.000 1.057 28 R CB 0.634 30.827 30.300 -0.178 0.000 0.973 28 R HN 0.505 nan 8.270 nan 0.000 0.438 29 E N 3.490 123.829 120.200 0.231 0.000 1.996 29 E HA -0.028 4.319 4.350 -0.006 0.000 0.280 29 E C -0.361 176.386 176.600 0.244 0.000 1.092 29 E CA -0.436 56.085 56.400 0.202 0.000 0.862 29 E CB 0.523 30.303 29.700 0.133 0.000 1.066 29 E HN 0.152 nan 8.360 nan 0.000 0.396 30 K N 3.058 123.548 120.400 0.151 0.000 2.511 30 K HA -0.052 4.264 4.320 -0.006 0.000 0.280 30 K C 0.680 177.167 176.600 -0.189 0.000 1.008 30 K CA 1.428 57.646 56.287 -0.115 0.000 1.050 30 K CB 0.463 32.918 32.500 -0.076 0.000 0.889 30 K HN 0.858 nan 8.250 nan 0.000 0.484 31 G N 2.525 111.095 108.800 -0.383 0.000 2.195 31 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.246 31 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.246 31 G C 0.363 175.176 174.900 -0.144 0.000 0.984 31 G CA 0.423 45.377 45.100 -0.244 0.000 0.633 31 G HN 0.883 nan 8.290 nan 0.000 0.525 32 A N -0.468 122.311 122.820 -0.067 0.000 2.592 32 A HA 0.693 5.009 4.320 -0.006 0.000 0.290 32 A C 0.372 178.052 177.584 0.160 0.000 0.998 32 A CA -0.362 51.696 52.037 0.034 0.000 0.983 32 A CB 0.259 19.283 19.000 0.039 0.000 1.240 32 A HN 0.519 nan 8.150 nan 0.000 0.535 33 F N 1.068 120.978 119.950 -0.067 0.000 2.642 33 F HA 0.136 4.659 4.527 -0.006 0.000 0.371 33 F C -1.221 174.476 175.800 -0.171 0.000 1.120 33 F CA -0.607 57.330 58.000 -0.105 0.000 1.331 33 F CB 0.280 39.221 39.000 -0.099 0.000 1.044 33 F HN 0.172 nan 8.300 nan 0.000 0.594 34 P HA -0.002 nan 4.420 nan 0.000 0.258 34 P C 0.051 177.294 177.300 -0.096 0.000 1.416 34 P CA -0.044 62.923 63.100 -0.222 0.000 0.927 34 P CB 0.110 31.474 31.700 -0.560 0.000 1.444 35 K N 1.228 121.635 120.400 0.013 0.000 2.436 35 K HA 0.414 4.731 4.320 -0.006 0.000 0.275 35 K C -0.420 176.221 176.600 0.067 0.000 0.999 35 K CA -0.046 56.275 56.287 0.058 0.000 0.980 35 K CB 0.235 32.781 32.500 0.077 0.000 0.919 35 K HN 0.048 nan 8.250 nan 0.000 0.484 36 A N 3.380 126.247 122.820 0.078 0.000 2.606 36 A HA 0.240 4.556 4.320 -0.006 0.000 0.293 36 A C -1.578 176.072 177.584 0.110 0.000 1.082 36 A CA -0.752 51.333 52.037 0.080 0.000 0.685 36 A CB 1.556 20.585 19.000 0.049 0.000 1.284 36 A HN 0.748 nan 8.150 nan 0.000 0.408 37 Q N 0.701 120.563 119.800 0.104 0.000 2.279 37 Q HA 0.346 4.682 4.340 -0.006 0.000 0.256 37 Q C -1.318 174.785 176.000 0.171 0.000 0.937 37 Q CA -0.409 55.464 55.803 0.116 0.000 0.933 37 Q CB 0.821 29.602 28.738 0.072 0.000 1.189 37 Q HN 0.692 nan 8.270 nan 0.000 0.417 38 W N 5.993 127.283 121.300 -0.016 0.000 2.331 38 W HA 0.304 4.961 4.660 -0.006 0.000 0.306 38 W C -1.079 175.421 176.519 -0.031 0.000 1.162 38 W CA -1.071 56.245 57.345 -0.048 0.000 1.232 38 W CB 0.682 30.109 29.460 -0.055 0.000 1.235 38 W HN 0.532 nan 8.180 nan 0.000 0.479 39 N N 7.088 125.768 118.700 -0.032 0.000 2.555 39 N HA 0.144 4.880 4.740 -0.006 0.000 0.244 39 N C 0.082 175.312 175.510 -0.466 0.000 1.114 39 N CA -0.124 52.795 53.050 -0.218 0.000 0.963 39 N CB 0.436 38.891 38.487 -0.053 0.000 1.276 39 N HN 0.341 nan 8.380 nan 0.000 0.510 40 R N 1.776 121.756 120.500 -0.866 0.000 2.694 40 R HA 0.089 4.425 4.340 -0.006 0.000 0.268 40 R C -1.172 174.924 176.300 -0.341 0.000 1.061 40 R CA -1.142 54.390 56.100 -0.947 0.000 1.133 40 R CB 0.241 29.913 30.300 -1.047 0.000 1.020 40 R HN 0.282 nan 8.270 nan 0.000 0.475 41 P HA -0.170 nan 4.420 nan 0.000 0.223 41 P C 0.360 177.621 177.300 -0.064 0.000 1.144 41 P CA 1.269 64.346 63.100 -0.038 0.000 0.783 41 P CB 0.058 31.784 31.700 0.043 0.000 0.771 42 D N -1.860 118.473 120.400 -0.112 0.000 2.339 42 D HA 0.081 4.717 4.640 -0.006 0.000 0.217 42 D C 1.433 177.674 176.300 -0.098 0.000 1.050 42 D CA 0.634 54.581 54.000 -0.089 0.000 0.856 42 D CB -0.617 40.131 40.800 -0.086 0.000 0.922 42 D HN 0.236 nan 8.370 nan 0.000 0.518 43 G N -0.588 108.135 108.800 -0.128 0.000 2.176 43 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.232 43 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.232 43 G C 0.626 175.446 174.900 -0.133 0.000 0.986 43 G CA -0.001 45.033 45.100 -0.110 0.000 0.643 43 G HN 0.774 nan 8.290 nan 0.000 0.522 44 G N -0.353 108.336 108.800 -0.184 0.000 2.562 44 G HA2 0.591 4.547 3.960 -0.006 0.000 0.275 44 G HA3 0.591 4.547 3.960 -0.006 0.000 0.275 44 G C -0.312 174.447 174.900 -0.234 0.000 1.196 44 G CA -0.358 44.632 45.100 -0.183 0.000 0.908 44 G HN 0.386 nan 8.290 nan 0.000 0.524 45 K N -0.190 120.111 120.400 -0.164 0.000 2.324 45 K HA 0.454 4.770 4.320 -0.006 0.000 0.253 45 K C -0.643 175.911 176.600 -0.076 0.000 0.932 45 K CA -0.482 55.728 56.287 -0.128 0.000 0.799 45 K CB 2.285 34.747 32.500 -0.064 0.000 1.154 45 K HN 0.560 nan 8.250 nan 0.000 0.425 46 Q N 2.397 122.186 119.800 -0.019 0.000 2.289 46 Q HA 0.199 4.536 4.340 -0.006 0.000 0.270 46 Q C -1.475 174.628 176.000 0.171 0.000 1.038 46 Q CA -0.792 55.064 55.803 0.089 0.000 0.812 46 Q CB 1.565 30.392 28.738 0.148 0.000 1.300 46 Q HN 0.467 nan 8.270 nan 0.000 0.427 47 D N 4.135 124.620 120.400 0.141 0.000 2.383 47 D HA 0.311 4.948 4.640 -0.006 0.000 0.252 47 D C -0.026 176.385 176.300 0.186 0.000 1.166 47 D CA 0.482 54.569 54.000 0.145 0.000 0.879 47 D CB 0.476 41.341 40.800 0.109 0.000 1.164 47 D HN 0.529 nan 8.370 nan 0.000 0.462 48 I N -1.992 118.691 120.570 0.188 0.000 3.145 48 I HA 0.552 4.718 4.170 -0.006 0.000 0.313 48 I C -0.435 175.791 176.117 0.182 0.000 1.122 48 I CA -0.882 60.538 61.300 0.201 0.000 0.987 48 I CB 2.333 40.446 38.000 0.189 0.000 1.236 48 I HN -0.069 nan 8.210 nan 0.000 0.453 49 T N 2.389 117.083 114.554 0.232 0.000 2.770 49 T HA 0.448 4.795 4.350 -0.006 0.000 0.283 49 T C -0.285 174.551 174.700 0.226 0.000 0.988 49 T CA -0.417 61.801 62.100 0.197 0.000 0.957 49 T CB 1.513 70.551 68.868 0.283 0.000 0.930 49 T HN 0.394 nan 8.240 nan 0.000 0.443 50 V N 4.008 123.973 119.914 0.085 0.000 2.470 50 V HA 0.133 4.250 4.120 -0.006 0.000 0.276 50 V C -0.083 176.014 176.094 0.004 0.000 1.040 50 V CA 0.107 62.461 62.300 0.091 0.000 1.008 50 V CB 0.473 32.297 31.823 0.001 0.000 0.990 50 V HN 1.020 nan 8.190 nan 0.000 0.477 51 W N 2.990 124.301 121.300 0.018 0.000 2.702 51 W HA 0.276 4.932 4.660 -0.006 0.000 0.369 51 W C 1.359 177.794 176.519 -0.140 0.000 0.987 51 W CA -0.274 57.075 57.345 0.006 0.000 1.702 51 W CB 0.814 30.335 29.460 0.101 0.000 1.138 51 W HN 0.818 nan 8.180 nan 0.000 0.552 52 C N -2.543 116.704 119.300 -0.089 0.000 3.657 52 C HA 0.644 5.100 4.460 -0.006 0.000 0.291 52 C C 1.353 176.245 174.990 -0.162 0.000 1.572 52 C CA -0.103 58.802 59.018 -0.187 0.000 1.818 52 C CB -1.068 26.423 27.740 -0.415 0.000 2.903 52 C HN 0.071 nan 8.230 nan 0.000 0.632 53 G N 1.240 109.958 108.800 -0.137 0.000 2.636 53 G HA2 0.338 4.294 3.960 -0.006 0.000 0.246 53 G HA3 0.338 4.294 3.960 -0.006 0.000 0.246 53 G C 0.337 175.075 174.900 -0.270 0.000 1.216 53 G CA -0.088 44.911 45.100 -0.169 0.000 0.854 53 G HN 0.387 nan 8.290 nan 0.000 0.572 54 N N -0.741 117.736 118.700 -0.371 0.000 2.203 54 N HA 0.040 4.776 4.740 -0.006 0.000 0.207 54 N C 0.150 175.272 175.510 -0.646 0.000 1.130 54 N CA -0.156 52.430 53.050 -0.774 0.000 0.861 54 N CB 0.743 38.916 38.487 -0.523 0.000 1.005 54 N HN 0.507 nan 8.380 nan 0.000 0.507 55 D N 0.040 120.261 120.400 -0.299 0.000 2.767 55 D HA -0.007 4.630 4.640 -0.006 0.000 0.231 55 D C 0.657 176.963 176.300 0.010 0.000 1.105 55 D CA -0.212 53.730 54.000 -0.097 0.000 1.024 55 D CB -0.335 40.436 40.800 -0.048 0.000 1.123 55 D HN 0.087 nan 8.370 nan 0.000 0.470 56 Y N 0.392 120.717 120.300 0.040 0.000 2.241 56 Y HA -0.137 4.409 4.550 -0.007 0.000 0.286 56 Y C 1.812 177.732 175.900 0.033 0.000 1.166 56 Y CA 1.066 59.191 58.100 0.042 0.000 1.203 56 Y CB -0.048 38.395 38.460 -0.028 0.000 0.977 56 Y HN 0.351 nan 8.280 nan 0.000 0.529 57 L N -1.775 119.567 121.223 0.198 0.000 2.906 57 L HA 0.323 4.659 4.340 -0.006 0.000 0.255 57 L C 1.444 178.412 176.870 0.163 0.000 1.166 57 L CA 0.439 55.364 54.840 0.141 0.000 0.977 57 L CB 0.126 42.238 42.059 0.088 0.000 1.313 57 L HN 0.295 nan 8.230 nan 0.000 0.549 58 G N 0.243 109.160 108.800 0.195 0.000 2.153 58 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.252 58 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.252 58 G C 0.902 175.939 174.900 0.228 0.000 0.994 58 G CA 0.390 45.653 45.100 0.271 0.000 0.698 58 G HN 0.143 nan 8.290 nan 0.000 0.521 59 M N 0.366 120.085 119.600 0.199 0.000 2.374 59 M HA 0.026 4.502 4.480 -0.006 0.000 0.264 59 M C 2.558 178.955 176.300 0.161 0.000 1.067 59 M CA 1.493 56.892 55.300 0.166 0.000 1.103 59 M CB -1.349 31.340 32.600 0.149 0.000 1.402 59 M HN 0.421 nan 8.290 nan 0.000 0.444 60 G N 0.865 109.809 108.800 0.241 0.000 2.535 60 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.218 60 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.218 60 G C 1.303 176.264 174.900 0.102 0.000 1.122 60 G CA 0.818 46.075 45.100 0.262 0.000 0.769 60 G HN 0.730 nan 8.290 nan 0.000 0.549 61 Q N -1.360 118.356 119.800 -0.140 0.000 2.164 61 Q HA 0.163 4.499 4.340 -0.006 0.000 0.226 61 Q C 0.255 176.105 176.000 -0.250 0.000 0.813 61 Q CA -0.599 54.941 55.803 -0.438 0.000 0.978 61 Q CB -0.072 27.969 28.738 -1.163 0.000 1.149 61 Q HN 0.381 nan 8.270 nan 0.000 0.489 62 H N 3.112 122.066 119.070 -0.193 0.000 3.004 62 H HA 0.052 4.604 4.556 -0.006 0.000 0.316 62 H C -1.611 173.609 175.328 -0.181 0.000 1.014 62 H CA -0.912 55.014 56.048 -0.203 0.000 1.454 62 H CB 1.508 31.129 29.762 -0.234 0.000 1.472 62 H HN 0.116 nan 8.280 nan 0.000 0.571 63 P HA -0.184 nan 4.420 nan 0.000 0.218 63 P C 1.687 178.990 177.300 0.005 0.000 1.148 63 P CA 1.544 64.551 63.100 -0.155 0.000 0.822 63 P CB 0.004 31.570 31.700 -0.223 0.000 0.784 64 V N -2.905 117.114 119.914 0.175 0.000 2.515 64 V HA -0.143 3.973 4.120 -0.006 0.000 0.250 64 V C 2.192 178.310 176.094 0.040 0.000 1.058 64 V CA 1.562 63.915 62.300 0.089 0.000 1.064 64 V CB -1.726 30.108 31.823 0.020 0.000 0.675 64 V HN -0.071 nan 8.190 nan 0.000 0.461 65 V N 0.474 120.415 119.914 0.046 0.000 2.307 65 V HA -0.156 3.961 4.120 -0.006 0.000 0.245 65 V C 2.637 178.725 176.094 -0.011 0.000 1.045 65 V CA 2.325 64.629 62.300 0.007 0.000 1.024 65 V CB -0.612 31.221 31.823 0.017 0.000 0.651 65 V HN 0.470 nan 8.190 nan 0.000 0.449 66 L N 0.203 121.418 121.223 -0.013 0.000 2.056 66 L HA -0.128 4.208 4.340 -0.006 0.000 0.207 66 L C 2.757 179.624 176.870 -0.004 0.000 1.078 66 L CA 1.484 56.287 54.840 -0.060 0.000 0.749 66 L CB -0.845 41.198 42.059 -0.026 0.000 0.901 66 L HN 0.349 nan 8.230 nan 0.000 0.433 67 A N 0.240 123.104 122.820 0.073 0.000 1.883 67 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 67 A C 2.551 180.179 177.584 0.072 0.000 1.186 67 A CA 1.911 54.013 52.037 0.108 0.000 0.624 67 A CB -0.790 18.249 19.000 0.065 0.000 0.822 67 A HN 0.402 nan 8.150 nan 0.000 0.444 68 A N -0.509 122.332 122.820 0.034 0.000 1.933 68 A HA -0.139 4.178 4.320 -0.006 0.000 0.218 68 A C 2.277 179.862 177.584 0.001 0.000 1.175 68 A CA 1.875 53.932 52.037 0.034 0.000 0.628 68 A CB -0.563 18.455 19.000 0.031 0.000 0.814 68 A HN 0.567 nan 8.150 nan 0.000 0.444 69 M N -1.508 118.055 119.600 -0.063 0.000 2.099 69 M HA -0.121 4.355 4.480 -0.006 0.000 0.262 69 M C 2.220 178.437 176.300 -0.138 0.000 1.067 69 M CA 1.408 56.625 55.300 -0.138 0.000 1.124 69 M CB -0.870 31.604 32.600 -0.210 0.000 1.353 69 M HN 0.459 nan 8.290 nan 0.000 0.410 70 H N 0.939 119.993 119.070 -0.027 0.000 2.319 70 H HA -0.116 4.436 4.556 -0.006 0.000 0.299 70 H C 2.117 177.432 175.328 -0.023 0.000 1.092 70 H CA 1.474 57.507 56.048 -0.026 0.000 1.302 70 H CB -0.447 29.303 29.762 -0.021 0.000 1.373 70 H HN 0.423 nan 8.280 nan 0.000 0.497 71 E N 0.692 120.960 120.200 0.112 0.000 2.058 71 E HA -0.119 4.228 4.350 -0.006 0.000 0.194 71 E C 2.445 179.070 176.600 0.041 0.000 0.997 71 E CA 0.955 57.400 56.400 0.075 0.000 0.801 71 E CB -0.410 29.339 29.700 0.082 0.000 0.746 71 E HN 0.418 nan 8.360 nan 0.000 0.450 72 A N 1.584 124.395 122.820 -0.016 0.000 1.930 72 A HA -0.104 4.212 4.320 -0.006 0.000 0.217 72 A C 2.428 179.923 177.584 -0.148 0.000 1.175 72 A CA 0.935 52.877 52.037 -0.158 0.000 0.627 72 A CB -0.705 18.056 19.000 -0.399 0.000 0.815 72 A HN 0.139 nan 8.150 nan 0.000 0.443 73 L N -0.642 120.527 121.223 -0.091 0.000 2.042 73 L HA -0.186 4.150 4.340 -0.006 0.000 0.210 73 L C 2.612 179.467 176.870 -0.024 0.000 1.076 73 L CA 1.350 56.154 54.840 -0.060 0.000 0.749 73 L CB -0.547 41.495 42.059 -0.028 0.000 0.893 73 L HN 0.296 nan 8.230 nan 0.000 0.432 74 E N 0.080 120.283 120.200 0.005 0.000 2.150 74 E HA -0.141 4.205 4.350 -0.006 0.000 0.193 74 E C 2.227 178.838 176.600 0.017 0.000 0.985 74 E CA 1.302 57.711 56.400 0.015 0.000 0.814 74 E CB -0.130 29.586 29.700 0.027 0.000 0.752 74 E HN 0.468 nan 8.360 nan 0.000 0.466 75 A N 0.572 123.406 122.820 0.024 0.000 1.874 75 A HA -0.067 4.250 4.320 -0.006 0.000 0.214 75 A C 2.193 179.802 177.584 0.042 0.000 1.189 75 A CA 1.830 53.900 52.037 0.054 0.000 0.615 75 A CB -0.009 19.064 19.000 0.122 0.000 0.830 75 A HN 0.187 nan 8.150 nan 0.000 0.443 76 V N -5.278 114.634 119.914 -0.003 0.000 3.451 76 V HA 0.606 4.722 4.120 -0.006 0.000 0.288 76 V C 0.883 176.960 176.094 -0.029 0.000 1.502 76 V CA 0.526 62.823 62.300 -0.005 0.000 1.026 76 V CB -0.685 31.137 31.823 -0.001 0.000 0.840 76 V HN 1.784 nan 8.190 nan 0.000 0.437 77 G N 0.503 109.276 108.800 -0.044 0.000 2.582 77 G HA2 0.221 4.177 3.960 -0.006 0.000 0.222 77 G HA3 0.221 4.177 3.960 -0.006 0.000 0.222 77 G C 0.668 175.535 174.900 -0.056 0.000 1.311 77 G CA -0.112 44.966 45.100 -0.037 0.000 0.915 77 G HN 1.311 nan 8.290 nan 0.000 0.528 78 A N -0.839 121.957 122.820 -0.040 0.000 1.930 78 A HA 0.613 4.929 4.320 -0.006 0.000 0.215 78 A C 1.682 179.239 177.584 -0.044 0.000 1.176 78 A CA 2.470 54.481 52.037 -0.043 0.000 0.632 78 A CB -0.508 18.474 19.000 -0.030 0.000 0.819 78 A HN 2.453 nan 8.150 nan 0.000 0.445 79 G N -2.363 106.420 108.800 -0.029 0.000 2.798 79 G HA2 0.420 4.376 3.960 -0.006 0.000 0.286 79 G HA3 0.420 4.376 3.960 -0.006 0.000 0.286 79 G C 0.709 175.613 174.900 0.007 0.000 1.389 79 G CA 0.671 45.764 45.100 -0.011 0.000 0.894 79 G HN 0.490 nan 8.290 nan 0.000 0.488 80 S N -1.842 113.882 115.700 0.039 0.000 2.425 80 S HA 0.300 4.766 4.470 -0.006 0.000 0.225 80 S C 1.947 176.563 174.600 0.027 0.000 1.024 80 S CA 1.371 59.610 58.200 0.064 0.000 0.951 80 S CB -0.108 63.160 63.200 0.114 0.000 0.796 80 S HN 2.574 nan 8.310 nan 0.000 0.498 81 G N 0.102 108.909 108.800 0.012 0.000 2.157 81 G HA2 0.157 4.113 3.960 -0.006 0.000 0.248 81 G HA3 0.157 4.113 3.960 -0.006 0.000 0.248 81 G C 0.392 175.286 174.900 -0.009 0.000 0.979 81 G CA -0.086 45.015 45.100 0.002 0.000 0.650 81 G HN 1.533 nan 8.290 nan 0.000 0.529 82 G N -1.746 107.041 108.800 -0.022 0.000 2.506 82 G HA2 0.796 4.752 3.960 -0.006 0.000 0.292 82 G HA3 0.796 4.752 3.960 -0.006 0.000 0.292 82 G C -0.135 174.714 174.900 -0.086 0.000 1.425 82 G CA 0.695 45.767 45.100 -0.046 0.000 0.788 82 G HN 1.446 nan 8.290 nan 0.000 0.490 83 T N -1.180 113.307 114.554 -0.112 0.000 2.788 83 T HA 0.308 4.655 4.350 -0.006 0.000 0.287 83 T C 1.459 176.019 174.700 -0.233 0.000 1.007 83 T CA -0.344 61.642 62.100 -0.189 0.000 1.005 83 T CB 1.194 69.942 68.868 -0.199 0.000 1.012 83 T HN 0.409 nan 8.240 nan 0.000 0.530 84 R N 0.831 121.123 120.500 -0.346 0.000 2.139 84 R HA -0.130 4.207 4.340 -0.006 0.000 0.243 84 R C 2.270 178.464 176.300 -0.177 0.000 1.145 84 R CA 1.581 57.504 56.100 -0.296 0.000 0.976 84 R CB -1.191 28.914 30.300 -0.324 0.000 0.866 84 R HN 0.838 nan 8.270 nan 0.000 0.449 85 N N 0.566 119.161 118.700 -0.176 0.000 2.173 85 N HA -0.061 4.675 4.740 -0.006 0.000 0.184 85 N C 0.254 175.706 175.510 -0.096 0.000 1.025 85 N CA 0.586 53.564 53.050 -0.120 0.000 0.852 85 N CB 0.216 38.619 38.487 -0.139 0.000 0.998 85 N HN 0.075 nan 8.380 nan 0.000 0.427 86 I N 1.804 122.313 120.570 -0.102 0.000 2.325 86 I HA 0.039 4.206 4.170 -0.006 0.000 0.285 86 I C 0.539 176.620 176.117 -0.060 0.000 1.128 86 I CA -0.165 61.094 61.300 -0.069 0.000 1.261 86 I CB 0.527 38.493 38.000 -0.058 0.000 1.529 86 I HN 0.225 nan 8.210 nan 0.000 0.557 87 S N 1.803 117.471 115.700 -0.054 0.000 2.857 87 S HA -0.191 4.275 4.470 -0.006 0.000 0.268 87 S C 1.277 175.852 174.600 -0.041 0.000 1.297 87 S CA 0.798 58.976 58.200 -0.036 0.000 1.280 87 S CB -2.019 61.170 63.200 -0.020 0.000 1.562 87 S HN 0.747 nan 8.310 nan 0.000 0.661 88 G N 0.451 109.199 108.800 -0.086 0.000 2.985 88 G HA2 0.365 4.321 3.960 -0.006 0.000 0.209 88 G HA3 0.365 4.321 3.960 -0.006 0.000 0.209 88 G C 0.267 175.014 174.900 -0.255 0.000 1.165 88 G CA 0.699 45.721 45.100 -0.130 0.000 0.776 88 G HN 0.674 nan 8.290 nan 0.000 0.541 89 T N 1.607 116.056 114.554 -0.176 0.000 2.729 89 T HA 0.472 4.818 4.350 -0.006 0.000 0.296 89 T C 0.408 175.119 174.700 0.018 0.000 0.928 89 T CA -0.042 61.961 62.100 -0.161 0.000 1.045 89 T CB 1.117 69.933 68.868 -0.087 0.000 0.902 89 T HN 0.302 nan 8.240 nan 0.000 0.500 90 T N -0.190 114.497 114.554 0.221 0.000 2.926 90 T HA 0.691 5.038 4.350 -0.006 0.000 0.289 90 T C 1.511 176.368 174.700 0.262 0.000 1.054 90 T CA -0.499 61.782 62.100 0.302 0.000 1.015 90 T CB 1.504 70.633 68.868 0.436 0.000 1.167 90 T HN 0.305 nan 8.240 nan 0.000 0.526 91 A N -0.121 122.767 122.820 0.113 0.000 2.070 91 A HA 0.066 4.382 4.320 -0.006 0.000 0.220 91 A C 1.767 179.303 177.584 -0.080 0.000 1.159 91 A CA 1.024 53.040 52.037 -0.035 0.000 0.656 91 A CB -1.329 17.573 19.000 -0.163 0.000 0.800 91 A HN 0.878 nan 8.150 nan 0.000 0.453 92 Y N -0.510 119.790 120.300 -0.000 0.000 2.293 92 Y HA -0.201 4.345 4.550 -0.006 0.000 0.291 92 Y C 2.417 178.238 175.900 -0.132 0.000 1.137 92 Y CA 1.815 59.854 58.100 -0.101 0.000 1.202 92 Y CB -0.604 37.748 38.460 -0.179 0.000 0.990 92 Y HN 0.530 nan 8.280 nan 0.000 0.537 93 H N -1.109 118.046 119.070 0.141 0.000 2.333 93 H HA -0.030 4.522 4.556 -0.006 0.000 0.302 93 H C 2.270 177.621 175.328 0.038 0.000 1.075 93 H CA 1.139 57.237 56.048 0.083 0.000 1.348 93 H CB -0.016 29.791 29.762 0.074 0.000 1.393 93 H HN 0.027 nan 8.280 nan 0.000 0.509 94 R N 0.853 121.438 120.500 0.143 0.000 2.097 94 R HA -0.133 4.204 4.340 -0.006 0.000 0.236 94 R C 2.339 178.645 176.300 0.010 0.000 1.135 94 R CA 1.477 57.609 56.100 0.054 0.000 0.934 94 R CB -0.400 29.911 30.300 0.019 0.000 0.846 94 R HN 0.361 nan 8.270 nan 0.000 0.431 95 R N 0.426 120.915 120.500 -0.019 0.000 2.083 95 R HA -0.170 4.166 4.340 -0.006 0.000 0.237 95 R C 2.390 178.662 176.300 -0.046 0.000 1.137 95 R CA 1.402 57.472 56.100 -0.050 0.000 0.951 95 R CB -0.546 29.701 30.300 -0.088 0.000 0.851 95 R HN 0.107 nan 8.270 nan 0.000 0.434 96 L N 1.513 122.721 121.223 -0.025 0.000 2.017 96 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 96 L C 1.704 178.537 176.870 -0.061 0.000 1.073 96 L CA 1.864 56.679 54.840 -0.043 0.000 0.745 96 L CB -0.378 41.673 42.059 -0.013 0.000 0.894 96 L HN 0.102 nan 8.230 nan 0.000 0.432 97 E N -0.542 119.649 120.200 -0.015 0.000 2.077 97 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 97 E C 2.185 178.750 176.600 -0.058 0.000 0.989 97 E CA 1.220 57.605 56.400 -0.025 0.000 0.800 97 E CB -0.303 29.410 29.700 0.022 0.000 0.746 97 E HN 0.660 nan 8.360 nan 0.000 0.452 98 A N 0.902 123.692 122.820 -0.050 0.000 1.930 98 A HA -0.216 4.100 4.320 -0.006 0.000 0.217 98 A C 2.043 179.573 177.584 -0.089 0.000 1.175 98 A CA 1.593 53.597 52.037 -0.056 0.000 0.627 98 A CB -0.363 18.610 19.000 -0.045 0.000 0.815 98 A HN 0.153 nan 8.150 nan 0.000 0.443 99 E N 0.292 120.426 120.200 -0.111 0.000 2.077 99 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 99 E C 1.691 178.165 176.600 -0.211 0.000 0.989 99 E CA 1.489 57.800 56.400 -0.149 0.000 0.800 99 E CB -0.366 29.240 29.700 -0.157 0.000 0.746 99 E HN 0.644 nan 8.360 nan 0.000 0.452 100 I N 0.329 120.747 120.570 -0.254 0.000 2.179 100 I HA -0.297 3.870 4.170 -0.006 0.000 0.242 100 I C 2.390 178.365 176.117 -0.237 0.000 1.088 100 I CA 1.142 62.221 61.300 -0.370 0.000 1.357 100 I CB -0.420 37.252 38.000 -0.548 0.000 1.051 100 I HN 0.205 nan 8.210 nan 0.000 0.409 101 A N 0.823 123.565 122.820 -0.130 0.000 1.940 101 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 101 A C 2.421 179.971 177.584 -0.055 0.000 1.176 101 A CA 1.977 53.986 52.037 -0.046 0.000 0.631 101 A CB -1.428 17.560 19.000 -0.020 0.000 0.814 101 A HN 0.486 nan 8.150 nan 0.000 0.446 102 G N -0.493 108.251 108.800 -0.094 0.000 2.422 102 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.218 102 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.218 102 G C 1.472 176.288 174.900 -0.140 0.000 1.140 102 G CA 1.086 46.130 45.100 -0.094 0.000 0.775 102 G HN 0.506 nan 8.290 nan 0.000 0.545 103 L N -0.240 120.845 121.223 -0.231 0.000 2.056 103 L HA 0.074 4.410 4.340 -0.006 0.000 0.207 103 L C 2.113 178.717 176.870 -0.444 0.000 1.078 103 L CA 1.544 56.174 54.840 -0.350 0.000 0.749 103 L CB -0.317 41.463 42.059 -0.465 0.000 0.901 103 L HN 0.237 nan 8.230 nan 0.000 0.433 104 H N -0.053 118.886 119.070 -0.217 0.000 2.526 104 H HA 0.208 4.760 4.556 -0.006 0.000 0.274 104 H C 0.220 175.489 175.328 -0.099 0.000 0.999 104 H CA 0.265 56.126 56.048 -0.312 0.000 1.157 104 H CB 0.020 29.471 29.762 -0.518 0.000 1.407 104 H HN 0.483 nan 8.280 nan 0.000 0.568 105 Q N 0.702 120.512 119.800 0.017 0.000 2.451 105 Q HA -0.165 4.172 4.340 -0.006 0.000 0.305 105 Q C -0.365 175.696 176.000 0.101 0.000 1.345 105 Q CA 0.693 56.527 55.803 0.052 0.000 0.854 105 Q CB -0.483 28.295 28.738 0.066 0.000 1.162 105 Q HN 0.225 nan 8.270 nan 0.000 0.440 106 K N -0.261 120.200 120.400 0.100 0.000 2.295 106 K HA 0.276 4.593 4.320 -0.006 0.000 0.239 106 K C 0.749 177.391 176.600 0.071 0.000 0.991 106 K CA -0.545 55.812 56.287 0.117 0.000 0.845 106 K CB 0.925 33.526 32.500 0.168 0.000 1.197 106 K HN 0.121 nan 8.250 nan 0.000 0.441 107 E N 0.415 120.656 120.200 0.068 0.000 2.150 107 E HA -0.055 4.291 4.350 -0.006 0.000 0.193 107 E C 0.172 176.794 176.600 0.036 0.000 0.985 107 E CA 0.703 57.130 56.400 0.045 0.000 0.814 107 E CB 0.256 29.983 29.700 0.045 0.000 0.752 107 E HN 0.534 nan 8.360 nan 0.000 0.466 108 A N 0.062 122.911 122.820 0.049 0.000 2.609 108 A HA 0.784 5.100 4.320 -0.006 0.000 0.291 108 A C -1.591 176.025 177.584 0.054 0.000 1.096 108 A CA -0.212 51.847 52.037 0.038 0.000 0.684 108 A CB 1.795 20.813 19.000 0.031 0.000 1.282 108 A HN 0.087 nan 8.150 nan 0.000 0.412 109 A N -0.376 122.468 122.820 0.040 0.000 2.587 109 A HA 0.830 5.147 4.320 -0.006 0.000 0.293 109 A C -1.954 175.671 177.584 0.069 0.000 1.087 109 A CA -0.419 51.657 52.037 0.066 0.000 0.692 109 A CB 1.574 20.570 19.000 -0.006 0.000 1.291 109 A HN 1.939 nan 8.150 nan 0.000 0.407 110 L N 1.281 122.591 121.223 0.144 0.000 2.438 110 L HA 0.664 5.000 4.340 -0.006 0.000 0.270 110 L C -1.227 175.789 176.870 0.243 0.000 0.972 110 L CA -0.357 54.537 54.840 0.089 0.000 0.831 110 L CB 2.067 44.100 42.059 -0.042 0.000 1.273 110 L HN 0.521 nan 8.230 nan 0.000 0.405 111 V N 5.325 125.352 119.914 0.188 0.000 2.481 111 V HA 0.515 4.631 4.120 -0.006 0.000 0.286 111 V C -0.350 175.865 176.094 0.201 0.000 1.042 111 V CA -0.085 62.388 62.300 0.289 0.000 0.928 111 V CB 1.309 33.279 31.823 0.245 0.000 0.986 111 V HN 0.575 nan 8.190 nan 0.000 0.462 112 F N 1.250 121.343 119.950 0.238 0.000 2.639 112 F HA 0.363 4.886 4.527 -0.005 0.000 0.339 112 F C 1.593 177.456 175.800 0.106 0.000 1.071 112 F CA -0.478 57.640 58.000 0.197 0.000 0.994 112 F CB 1.781 40.889 39.000 0.181 0.000 1.341 112 F HN 0.383 nan 8.300 nan 0.000 0.498 113 S N -0.307 115.572 115.700 0.297 0.000 2.442 113 S HA -0.037 4.429 4.470 -0.006 0.000 0.236 113 S C 0.238 174.786 174.600 -0.088 0.000 1.007 113 S CA 1.103 59.399 58.200 0.160 0.000 0.965 113 S CB -0.449 62.870 63.200 0.198 0.000 0.773 113 S HN 0.618 nan 8.310 nan 0.000 0.504 114 S N -1.509 114.181 115.700 -0.016 0.000 2.595 114 S HA 0.710 5.177 4.470 -0.006 0.000 0.270 114 S C 0.355 174.926 174.600 -0.049 0.000 1.145 114 S CA -0.359 57.740 58.200 -0.169 0.000 0.825 114 S CB 1.090 64.227 63.200 -0.106 0.000 1.107 114 S HN 0.080 nan 8.310 nan 0.000 0.461 115 A N 0.728 123.484 122.820 -0.107 0.000 1.930 115 A HA 0.055 4.371 4.320 -0.006 0.000 0.217 115 A C 1.749 179.272 177.584 -0.101 0.000 1.175 115 A CA 1.696 53.645 52.037 -0.146 0.000 0.627 115 A CB -1.368 17.511 19.000 -0.203 0.000 0.815 115 A HN 1.089 nan 8.150 nan 0.000 0.443 116 Y N 1.457 121.690 120.300 -0.111 0.000 2.053 116 Y HA -0.338 4.208 4.550 -0.007 0.000 0.277 116 Y C 2.153 178.010 175.900 -0.071 0.000 1.159 116 Y CA 2.427 60.505 58.100 -0.036 0.000 1.125 116 Y CB -0.714 37.758 38.460 0.020 0.000 0.969 116 Y HN 0.500 nan 8.280 nan 0.000 0.492 117 N N -0.200 118.621 118.700 0.201 0.000 2.104 117 N HA -0.231 4.506 4.740 -0.006 0.000 0.190 117 N C 2.016 177.325 175.510 -0.336 0.000 1.024 117 N CA 1.103 54.202 53.050 0.081 0.000 0.853 117 N CB -0.442 38.177 38.487 0.220 0.000 1.008 117 N HN 0.476 nan 8.380 nan 0.000 0.424 118 A N 1.579 124.041 122.820 -0.598 0.000 1.892 118 A HA -0.210 4.107 4.320 -0.006 0.000 0.218 118 A C 2.003 179.249 177.584 -0.564 0.000 1.188 118 A CA 1.557 52.913 52.037 -1.135 0.000 0.631 118 A CB -0.511 18.105 19.000 -0.640 0.000 0.822 118 A HN 0.247 nan 8.150 nan 0.000 0.447 119 N N -0.064 118.457 118.700 -0.298 0.000 2.106 119 N HA -0.135 4.601 4.740 -0.006 0.000 0.188 119 N C 1.586 176.959 175.510 -0.228 0.000 1.029 119 N CA 1.440 54.387 53.050 -0.172 0.000 0.848 119 N CB -0.485 37.901 38.487 -0.168 0.000 1.007 119 N HN 0.547 nan 8.380 nan 0.000 0.423 120 D N 0.918 121.166 120.400 -0.253 0.000 2.084 120 D HA -0.072 4.565 4.640 -0.006 0.000 0.194 120 D C 1.681 177.927 176.300 -0.090 0.000 0.990 120 D CA 1.325 55.221 54.000 -0.172 0.000 0.826 120 D CB -0.023 40.715 40.800 -0.102 0.000 0.971 120 D HN 0.182 nan 8.370 nan 0.000 0.453 121 A N -0.232 122.540 122.820 -0.079 0.000 1.902 121 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 121 A C 2.424 180.024 177.584 0.027 0.000 1.181 121 A CA 2.414 54.474 52.037 0.038 0.000 0.623 121 A CB -0.885 18.229 19.000 0.190 0.000 0.818 121 A HN 0.353 nan 8.150 nan 0.000 0.443 122 T N 0.444 114.963 114.554 -0.057 0.000 2.732 122 T HA -0.028 4.318 4.350 -0.006 0.000 0.261 122 T C 1.852 176.529 174.700 -0.037 0.000 1.040 122 T CA 1.422 63.536 62.100 0.024 0.000 1.145 122 T CB -0.420 68.508 68.868 0.101 0.000 0.866 122 T HN 0.330 nan 8.240 nan 0.000 0.427 123 L N 1.737 122.860 121.223 -0.166 0.000 2.083 123 L HA -0.126 4.210 4.340 -0.006 0.000 0.209 123 L C 2.922 179.725 176.870 -0.112 0.000 1.083 123 L CA 1.426 56.127 54.840 -0.232 0.000 0.752 123 L CB -0.794 41.044 42.059 -0.368 0.000 0.899 123 L HN 0.362 nan 8.230 nan 0.000 0.433 124 S N -1.897 113.760 115.700 -0.071 0.000 2.371 124 S HA -0.148 4.318 4.470 -0.006 0.000 0.224 124 S C 1.951 176.545 174.600 -0.010 0.000 1.029 124 S CA 1.461 59.643 58.200 -0.030 0.000 0.978 124 S CB -0.804 62.392 63.200 -0.007 0.000 0.833 124 S HN 0.325 nan 8.310 nan 0.000 0.466 125 T N 3.031 117.591 114.554 0.011 0.000 2.833 125 T HA 0.147 4.493 4.350 -0.006 0.000 0.269 125 T C 1.644 176.304 174.700 -0.066 0.000 1.054 125 T CA 1.063 63.170 62.100 0.011 0.000 1.135 125 T CB -0.540 68.375 68.868 0.078 0.000 0.869 125 T HN 0.292 nan 8.240 nan 0.000 0.466 126 L N 0.463 121.660 121.223 -0.045 0.000 2.131 126 L HA -0.074 4.262 4.340 -0.006 0.000 0.210 126 L C 2.840 179.693 176.870 -0.029 0.000 1.092 126 L CA 1.215 56.026 54.840 -0.047 0.000 0.759 126 L CB -0.474 41.650 42.059 0.108 0.000 0.903 126 L HN 0.160 nan 8.230 nan 0.000 0.435 127 R N -0.617 119.875 120.500 -0.012 0.000 2.120 127 R HA -0.116 4.220 4.340 -0.006 0.000 0.234 127 R C 2.209 178.483 176.300 -0.043 0.000 1.123 127 R CA 1.163 57.263 56.100 0.000 0.000 0.975 127 R CB -0.431 29.863 30.300 -0.009 0.000 0.866 127 R HN 0.238 nan 8.270 nan 0.000 0.446 128 V N 1.378 121.235 119.914 -0.094 0.000 2.379 128 V HA -0.168 3.948 4.120 -0.006 0.000 0.245 128 V C 2.229 178.165 176.094 -0.264 0.000 1.044 128 V CA 1.445 63.662 62.300 -0.138 0.000 1.036 128 V CB -0.287 31.464 31.823 -0.120 0.000 0.664 128 V HN 0.241 nan 8.190 nan 0.000 0.453 129 L N -1.435 119.537 121.223 -0.418 0.000 2.156 129 L HA 0.010 4.346 4.340 -0.006 0.000 0.208 129 L C 0.619 177.107 176.870 -0.637 0.000 1.095 129 L CA 1.104 55.534 54.840 -0.683 0.000 0.770 129 L CB -0.214 41.246 42.059 -0.998 0.000 0.914 129 L HN 0.270 nan 8.230 nan 0.000 0.439 130 F N 0.698 120.614 119.950 -0.056 0.000 2.389 130 F HA 0.355 4.878 4.527 -0.007 0.000 0.327 130 F C -2.113 173.671 175.800 -0.026 0.000 1.204 130 F CA -3.700 54.281 58.000 -0.032 0.000 1.209 130 F CB -0.467 38.525 39.000 -0.012 0.000 1.460 130 F HN -0.206 nan 8.300 nan 0.000 0.537 131 P HA 0.048 nan 4.420 nan 0.000 0.260 131 P C 0.981 178.320 177.300 0.064 0.000 1.172 131 P CA 1.180 64.310 63.100 0.051 0.000 0.760 131 P CB 0.748 32.464 31.700 0.026 0.000 0.773 132 G N 1.559 110.386 108.800 0.044 0.000 2.143 132 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.249 132 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.249 132 G C -0.056 174.868 174.900 0.040 0.000 0.981 132 G CA -0.099 45.021 45.100 0.034 0.000 0.665 132 G HN 0.627 nan 8.290 nan 0.000 0.528 133 L N 1.245 122.507 121.223 0.064 0.000 2.578 133 L HA 0.448 4.785 4.340 -0.006 0.000 0.279 133 L C 0.614 177.492 176.870 0.012 0.000 1.227 133 L CA 0.262 55.143 54.840 0.068 0.000 0.900 133 L CB 0.238 42.369 42.059 0.119 0.000 1.144 133 L HN 0.219 nan 8.230 nan 0.000 0.496 134 I N 6.764 127.336 120.570 0.003 0.000 2.321 134 I HA 0.316 4.483 4.170 -0.006 0.000 0.291 134 I C -0.176 175.848 176.117 -0.155 0.000 0.998 134 I CA -0.362 60.861 61.300 -0.127 0.000 1.227 134 I CB 0.924 38.824 38.000 -0.166 0.000 1.368 134 I HN 0.476 nan 8.210 nan 0.000 0.466 135 I N 6.585 127.018 120.570 -0.228 0.000 2.336 135 I HA 0.252 4.418 4.170 -0.006 0.000 0.292 135 I C -0.940 175.022 176.117 -0.258 0.000 0.991 135 I CA -0.627 60.599 61.300 -0.124 0.000 1.227 135 I CB 0.842 38.798 38.000 -0.074 0.000 1.366 135 I HN 0.397 nan 8.210 nan 0.000 0.466 136 Y N 4.397 124.740 120.300 0.072 0.000 2.331 136 Y HA 0.390 4.936 4.550 -0.007 0.000 0.338 136 Y C 0.475 176.552 175.900 0.295 0.000 0.976 136 Y CA -0.506 57.694 58.100 0.166 0.000 1.137 136 Y CB 1.668 40.192 38.460 0.106 0.000 1.172 136 Y HN 0.429 nan 8.280 nan 0.000 0.478 137 S N 3.026 118.889 115.700 0.272 0.000 2.532 137 S HA 0.204 4.671 4.470 -0.006 0.000 0.299 137 S C -1.035 173.253 174.600 -0.520 0.000 1.105 137 S CA -0.927 57.292 58.200 0.030 0.000 1.018 137 S CB 0.721 63.906 63.200 -0.025 0.000 1.021 137 S HN 0.761 nan 8.310 nan 0.000 0.483 138 D N 3.081 123.071 120.400 -0.684 0.000 2.458 138 D HA 0.017 4.654 4.640 -0.006 0.000 0.243 138 D C 1.530 177.569 176.300 -0.435 0.000 1.146 138 D CA 0.402 53.778 54.000 -1.040 0.000 0.877 138 D CB 1.323 41.991 40.800 -0.221 0.000 1.176 138 D HN 0.686 nan 8.370 nan 0.000 0.461 139 S N 3.559 119.025 115.700 -0.390 0.000 2.420 139 S HA -0.185 4.282 4.470 -0.006 0.000 0.237 139 S C 1.700 176.240 174.600 -0.100 0.000 1.023 139 S CA 0.801 58.903 58.200 -0.163 0.000 0.991 139 S CB -0.156 62.992 63.200 -0.087 0.000 0.792 139 S HN 0.623 nan 8.310 nan 0.000 0.488 140 L N 1.266 122.430 121.223 -0.099 0.000 2.741 140 L HA 0.321 4.657 4.340 -0.006 0.000 0.237 140 L C 0.114 177.059 176.870 0.125 0.000 1.178 140 L CA -0.553 54.228 54.840 -0.098 0.000 0.973 140 L CB -0.445 41.364 42.059 -0.417 0.000 1.255 140 L HN 0.139 nan 8.230 nan 0.000 0.498 141 N N 0.593 119.386 118.700 0.155 0.000 2.353 141 N HA -0.098 4.638 4.740 -0.006 0.000 0.248 141 N C 0.143 175.733 175.510 0.133 0.000 1.240 141 N CA 0.333 53.512 53.050 0.215 0.000 0.862 141 N CB 0.224 38.781 38.487 0.117 0.000 1.086 141 N HN 0.160 nan 8.380 nan 0.000 0.453 142 H N 0.911 120.016 119.070 0.058 0.000 2.948 142 H HA 0.108 4.660 4.556 -0.006 0.000 0.351 142 H C 1.241 176.546 175.328 -0.038 0.000 1.079 142 H CA 0.605 56.661 56.048 0.014 0.000 1.407 142 H CB 0.618 30.384 29.762 0.007 0.000 1.373 142 H HN 0.633 nan 8.280 nan 0.000 0.605 143 A N 3.264 125.698 122.820 -0.643 0.000 1.915 143 A HA -0.316 4.001 4.320 -0.006 0.000 0.220 143 A C 2.615 180.008 177.584 -0.318 0.000 1.198 143 A CA 2.761 54.557 52.037 -0.400 0.000 0.647 143 A CB -1.559 17.235 19.000 -0.343 0.000 0.825 143 A HN 0.901 nan 8.150 nan 0.000 0.456 144 S N -0.520 114.945 115.700 -0.392 0.000 2.387 144 S HA -0.244 4.222 4.470 -0.006 0.000 0.230 144 S C 2.001 176.367 174.600 -0.390 0.000 1.035 144 S CA 2.015 59.766 58.200 -0.750 0.000 1.014 144 S CB -0.630 62.151 63.200 -0.697 0.000 0.836 144 S HN 0.558 nan 8.310 nan 0.000 0.466 145 M N 0.769 120.265 119.600 -0.174 0.000 2.123 145 M HA 0.115 4.591 4.480 -0.006 0.000 0.263 145 M C 2.326 178.541 176.300 -0.142 0.000 1.069 145 M CA 1.338 56.552 55.300 -0.142 0.000 1.133 145 M CB -0.600 31.971 32.600 -0.049 0.000 1.356 145 M HN 0.290 nan 8.290 nan 0.000 0.415 146 I N 0.241 120.741 120.570 -0.116 0.000 2.091 146 I HA -0.317 3.849 4.170 -0.006 0.000 0.239 146 I C 2.521 178.580 176.117 -0.096 0.000 1.061 146 I CA 1.367 62.610 61.300 -0.095 0.000 1.317 146 I CB -0.702 37.248 38.000 -0.083 0.000 1.031 146 I HN 0.323 nan 8.210 nan 0.000 0.401 147 E N 0.957 121.090 120.200 -0.110 0.000 2.070 147 E HA -0.226 4.120 4.350 -0.006 0.000 0.197 147 E C 2.238 178.787 176.600 -0.085 0.000 1.004 147 E CA 1.739 58.093 56.400 -0.077 0.000 0.805 147 E CB -0.658 29.009 29.700 -0.054 0.000 0.744 147 E HN 0.631 nan 8.360 nan 0.000 0.451 148 G N 1.124 109.841 108.800 -0.139 0.000 2.418 148 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.217 148 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.217 148 G C 1.762 176.597 174.900 -0.108 0.000 1.158 148 G CA 0.758 45.781 45.100 -0.128 0.000 0.771 148 G HN 0.197 nan 8.290 nan 0.000 0.545 149 I N 0.066 120.565 120.570 -0.118 0.000 2.315 149 I HA -0.097 4.069 4.170 -0.006 0.000 0.248 149 I C 2.673 178.747 176.117 -0.070 0.000 1.117 149 I CA 1.174 62.414 61.300 -0.100 0.000 1.404 149 I CB 0.010 37.949 38.000 -0.102 0.000 1.071 149 I HN 0.096 nan 8.210 nan 0.000 0.419 150 K N -0.287 120.078 120.400 -0.058 0.000 2.323 150 K HA 0.029 4.345 4.320 -0.006 0.000 0.197 150 K C 2.121 178.705 176.600 -0.026 0.000 1.043 150 K CA -0.068 56.196 56.287 -0.039 0.000 0.997 150 K CB 0.045 32.526 32.500 -0.031 0.000 0.807 150 K HN 0.123 nan 8.250 nan 0.000 0.497 151 R N 1.521 122.007 120.500 -0.024 0.000 2.136 151 R HA -0.120 4.216 4.340 -0.006 0.000 0.242 151 R C 0.227 176.525 176.300 -0.003 0.000 1.131 151 R CA 1.533 57.629 56.100 -0.007 0.000 0.937 151 R CB -0.248 30.049 30.300 -0.005 0.000 0.863 151 R HN 0.164 nan 8.270 nan 0.000 0.435 152 N N -0.085 118.610 118.700 -0.008 0.000 2.479 152 N HA 0.194 4.930 4.740 -0.006 0.000 0.285 152 N C -0.914 174.589 175.510 -0.012 0.000 1.075 152 N CA 0.108 53.155 53.050 -0.005 0.000 0.967 152 N CB 1.627 40.112 38.487 -0.004 0.000 1.137 152 N HN 0.259 nan 8.380 nan 0.000 0.472 153 A N 0.942 123.757 122.820 -0.008 0.000 2.531 153 A HA 0.546 4.863 4.320 -0.006 0.000 0.236 153 A C 0.814 178.388 177.584 -0.017 0.000 1.062 153 A CA 0.662 52.691 52.037 -0.012 0.000 0.760 153 A CB -0.302 18.694 19.000 -0.007 0.000 0.995 153 A HN 0.780 nan 8.150 nan 0.000 0.501 154 G N 1.687 110.472 108.800 -0.024 0.000 2.352 154 G HA2 0.429 4.386 3.960 -0.006 0.000 0.305 154 G HA3 0.429 4.386 3.960 -0.006 0.000 0.305 154 G C -3.397 171.474 174.900 -0.049 0.000 1.537 154 G CA -0.558 44.524 45.100 -0.030 0.000 0.959 154 G HN 0.716 nan 8.290 nan 0.000 0.668 155 P HA 0.322 nan 4.420 nan 0.000 0.267 155 P C -0.609 176.604 177.300 -0.146 0.000 1.205 155 P CA 0.155 63.198 63.100 -0.095 0.000 0.765 155 P CB 0.936 32.580 31.700 -0.094 0.000 0.828 156 K N 2.286 122.593 120.400 -0.156 0.000 2.426 156 K HA 0.663 4.979 4.320 -0.006 0.000 0.251 156 K C -0.705 175.771 176.600 -0.206 0.000 0.941 156 K CA -1.150 55.024 56.287 -0.188 0.000 0.808 156 K CB 2.177 34.608 32.500 -0.115 0.000 1.265 156 K HN 0.184 nan 8.250 nan 0.000 0.432 157 R N 2.964 123.310 120.500 -0.257 0.000 2.502 157 R HA 0.413 4.749 4.340 -0.006 0.000 0.300 157 R C -0.813 175.475 176.300 -0.020 0.000 0.984 157 R CA -0.649 55.356 56.100 -0.158 0.000 0.882 157 R CB 1.247 31.404 30.300 -0.239 0.000 1.180 157 R HN 0.720 nan 8.270 nan 0.000 0.444 158 I N 4.823 125.397 120.570 0.007 0.000 2.304 158 I HA 0.259 4.425 4.170 -0.006 0.000 0.291 158 I C 0.098 176.269 176.117 0.090 0.000 1.018 158 I CA -0.705 60.596 61.300 0.002 0.000 1.260 158 I CB 0.422 38.410 38.000 -0.020 0.000 1.390 158 I HN 0.408 nan 8.210 nan 0.000 0.475 159 F N 4.889 124.862 119.950 0.039 0.000 2.399 159 F HA 0.633 5.156 4.527 -0.007 0.000 0.334 159 F C 0.413 176.331 175.800 0.197 0.000 1.097 159 F CA -1.211 56.832 58.000 0.071 0.000 1.076 159 F CB 0.444 39.405 39.000 -0.065 0.000 1.162 159 F HN 0.274 nan 8.300 nan 0.000 0.495 160 R N 1.504 122.319 120.500 0.525 0.000 2.583 160 R HA -0.063 4.274 4.340 -0.006 0.000 0.274 160 R C -0.283 176.114 176.300 0.161 0.000 0.998 160 R CA -0.122 56.110 56.100 0.219 0.000 1.081 160 R CB -0.191 30.187 30.300 0.130 0.000 0.940 160 R HN 0.792 nan 8.270 nan 0.000 0.413 161 H N 3.877 122.913 119.070 -0.056 0.000 3.214 161 H HA -0.165 4.387 4.556 -0.007 0.000 0.291 161 H C 0.304 175.623 175.328 -0.015 0.000 0.926 161 H CA 1.147 57.114 56.048 -0.135 0.000 1.409 161 H CB 0.072 29.693 29.762 -0.234 0.000 1.406 161 H HN 0.588 nan 8.280 nan 0.000 0.561 162 N N 2.217 120.622 118.700 -0.491 0.000 2.713 162 N HA -0.255 4.481 4.740 -0.006 0.000 0.251 162 N C -0.847 174.629 175.510 -0.057 0.000 1.117 162 N CA 1.449 54.322 53.050 -0.295 0.000 0.770 162 N CB -0.930 37.264 38.487 -0.489 0.000 1.137 162 N HN 0.719 nan 8.380 nan 0.000 0.566 163 D N 0.724 121.180 120.400 0.093 0.000 2.500 163 D HA 0.294 4.930 4.640 -0.006 0.000 0.219 163 D C 1.222 177.539 176.300 0.028 0.000 1.137 163 D CA -0.334 53.719 54.000 0.088 0.000 0.946 163 D CB 0.410 41.306 40.800 0.160 0.000 1.022 163 D HN -0.086 nan 8.370 nan 0.000 0.518 164 V N 3.316 123.180 119.914 -0.083 0.000 2.469 164 V HA -0.266 3.850 4.120 -0.006 0.000 0.251 164 V C 2.334 178.333 176.094 -0.158 0.000 1.064 164 V CA 2.215 64.398 62.300 -0.195 0.000 1.066 164 V CB -0.373 31.353 31.823 -0.161 0.000 0.667 164 V HN 0.628 nan 8.190 nan 0.000 0.461 165 A N -1.483 121.300 122.820 -0.061 0.000 1.898 165 A HA -0.260 4.056 4.320 -0.006 0.000 0.216 165 A C 2.204 179.794 177.584 0.009 0.000 1.181 165 A CA 1.809 53.828 52.037 -0.029 0.000 0.620 165 A CB -0.854 18.146 19.000 0.001 0.000 0.819 165 A HN 0.724 nan 8.150 nan 0.000 0.442 166 H N -0.896 118.139 119.070 -0.058 0.000 2.389 166 H HA -0.116 4.437 4.556 -0.005 0.000 0.299 166 H C 2.045 177.329 175.328 -0.074 0.000 1.081 166 H CA 1.515 57.551 56.048 -0.021 0.000 1.345 166 H CB 0.026 29.822 29.762 0.056 0.000 1.393 166 H HN 0.374 nan 8.280 nan 0.000 0.520 167 L N 1.564 122.625 121.223 -0.270 0.000 2.012 167 L HA -0.178 4.158 4.340 -0.006 0.000 0.210 167 L C 2.528 179.117 176.870 -0.469 0.000 1.073 167 L CA 1.522 56.038 54.840 -0.540 0.000 0.748 167 L CB -0.549 40.910 42.059 -0.999 0.000 0.891 167 L HN 0.130 nan 8.230 nan 0.000 0.431 168 R N -0.475 119.813 120.500 -0.354 0.000 2.081 168 R HA -0.207 4.129 4.340 -0.006 0.000 0.235 168 R C 2.287 178.416 176.300 -0.284 0.000 1.131 168 R CA 1.681 57.583 56.100 -0.330 0.000 0.960 168 R CB -0.513 29.702 30.300 -0.142 0.000 0.856 168 R HN 0.597 nan 8.270 nan 0.000 0.436 169 E N 1.045 121.149 120.200 -0.159 0.000 2.110 169 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 169 E C 1.982 178.514 176.600 -0.112 0.000 0.988 169 E CA 0.944 57.295 56.400 -0.080 0.000 0.804 169 E CB 0.043 29.758 29.700 0.025 0.000 0.745 169 E HN 0.289 nan 8.360 nan 0.000 0.458 170 L N 0.500 121.616 121.223 -0.179 0.000 2.044 170 L HA -0.121 4.216 4.340 -0.006 0.000 0.205 170 L C 2.717 179.538 176.870 -0.081 0.000 1.075 170 L CA 0.827 55.606 54.840 -0.102 0.000 0.747 170 L CB -0.301 41.709 42.059 -0.082 0.000 0.903 170 L HN 0.242 nan 8.230 nan 0.000 0.435 171 I N -0.159 120.202 120.570 -0.348 0.000 2.315 171 I HA -0.268 3.898 4.170 -0.006 0.000 0.248 171 I C 2.555 178.370 176.117 -0.502 0.000 1.117 171 I CA 1.207 62.137 61.300 -0.616 0.000 1.404 171 I CB 0.018 37.280 38.000 -1.230 0.000 1.071 171 I HN 0.199 nan 8.210 nan 0.000 0.419 172 A N 0.196 122.737 122.820 -0.465 0.000 2.067 172 A HA -0.008 4.308 4.320 -0.006 0.000 0.219 172 A C 2.313 179.895 177.584 -0.005 0.000 1.158 172 A CA 1.348 53.322 52.037 -0.105 0.000 0.661 172 A CB -0.647 18.366 19.000 0.023 0.000 0.801 172 A HN 0.518 nan 8.150 nan 0.000 0.452 173 A N -0.541 122.260 122.820 -0.032 0.000 2.072 173 A HA 0.124 4.440 4.320 -0.006 0.000 0.216 173 A C 0.542 178.141 177.584 0.025 0.000 1.156 173 A CA 0.389 52.431 52.037 0.008 0.000 0.701 173 A CB -0.096 18.909 19.000 0.008 0.000 0.816 173 A HN 0.407 nan 8.150 nan 0.000 0.458 174 D N 0.548 120.968 120.400 0.033 0.000 2.329 174 D HA 0.237 4.873 4.640 -0.006 0.000 0.246 174 D C -0.445 175.890 176.300 0.058 0.000 1.111 174 D CA -0.296 53.738 54.000 0.056 0.000 0.941 174 D CB 0.495 41.362 40.800 0.111 0.000 1.169 174 D HN 0.182 nan 8.370 nan 0.000 0.441 175 D N 1.136 121.567 120.400 0.051 0.000 2.479 175 D HA -0.038 4.599 4.640 -0.006 0.000 0.257 175 D C -1.428 174.907 176.300 0.059 0.000 1.230 175 D CA -0.963 53.065 54.000 0.047 0.000 0.912 175 D CB 0.787 41.609 40.800 0.036 0.000 1.130 175 D HN 0.014 nan 8.370 nan 0.000 0.515 176 P HA -0.098 nan 4.420 nan 0.000 0.228 176 P C 0.666 177.995 177.300 0.049 0.000 1.151 176 P CA 0.637 63.780 63.100 0.072 0.000 0.770 176 P CB 0.188 31.927 31.700 0.067 0.000 0.786 177 A N -0.219 122.623 122.820 0.037 0.000 2.132 177 A HA 0.383 4.699 4.320 -0.006 0.000 0.213 177 A C 1.430 179.031 177.584 0.028 0.000 1.154 177 A CA 0.336 52.389 52.037 0.026 0.000 0.753 177 A CB -0.748 18.264 19.000 0.021 0.000 0.826 177 A HN 0.266 nan 8.150 nan 0.000 0.469 178 A N 1.728 124.571 122.820 0.039 0.000 2.440 178 A HA 0.519 4.835 4.320 -0.006 0.000 0.251 178 A C -2.307 175.301 177.584 0.040 0.000 1.089 178 A CA -1.269 50.793 52.037 0.041 0.000 0.779 178 A CB -0.261 18.768 19.000 0.048 0.000 1.022 178 A HN 0.275 nan 8.150 nan 0.000 0.492 179 P HA 0.225 nan 4.420 nan 0.000 0.268 179 P C -0.801 176.519 177.300 0.033 0.000 1.204 179 P CA 0.247 63.340 63.100 -0.012 0.000 0.768 179 P CB 0.588 32.270 31.700 -0.030 0.000 0.842 180 K N 2.082 122.499 120.400 0.029 0.000 2.375 180 K HA 0.721 5.038 4.320 -0.006 0.000 0.249 180 K C -0.849 175.807 176.600 0.093 0.000 0.942 180 K CA -0.945 55.424 56.287 0.137 0.000 0.806 180 K CB 2.435 35.039 32.500 0.174 0.000 1.227 180 K HN 0.381 nan 8.250 nan 0.000 0.430 181 L N 2.974 124.309 121.223 0.186 0.000 2.455 181 L HA 0.583 4.919 4.340 -0.006 0.000 0.264 181 L C -1.733 175.291 176.870 0.257 0.000 0.968 181 L CA -0.749 54.185 54.840 0.156 0.000 0.827 181 L CB 1.481 43.609 42.059 0.115 0.000 1.317 181 L HN 0.627 nan 8.230 nan 0.000 0.407 182 I N 4.456 125.160 120.570 0.224 0.000 2.378 182 I HA 0.642 4.808 4.170 -0.006 0.000 0.291 182 I C -0.093 176.277 176.117 0.422 0.000 0.992 182 I CA -0.473 61.006 61.300 0.299 0.000 1.154 182 I CB 1.888 39.963 38.000 0.124 0.000 1.315 182 I HN 0.685 nan 8.210 nan 0.000 0.448 183 A N 7.352 130.441 122.820 0.450 0.000 2.304 183 A HA 0.896 5.212 4.320 -0.006 0.000 0.314 183 A C -0.850 177.059 177.584 0.542 0.000 1.187 183 A CA -0.329 51.954 52.037 0.409 0.000 0.810 183 A CB 0.585 19.660 19.000 0.125 0.000 1.183 183 A HN 0.653 nan 8.150 nan 0.000 0.487 184 F N -0.164 119.927 119.950 0.235 0.000 2.789 184 F HA 0.795 5.318 4.527 -0.006 0.000 0.319 184 F C -0.692 175.155 175.800 0.078 0.000 1.168 184 F CA -1.212 56.929 58.000 0.235 0.000 0.934 184 F CB 0.796 39.993 39.000 0.329 0.000 1.375 184 F HN 0.471 nan 8.300 nan 0.000 0.480 185 E N 0.033 120.189 120.200 -0.073 0.000 2.244 185 E HA 0.412 4.758 4.350 -0.006 0.000 0.266 185 E C -0.114 176.301 176.600 -0.309 0.000 0.914 185 E CA -0.356 55.754 56.400 -0.483 0.000 0.794 185 E CB 2.149 31.276 29.700 -0.955 0.000 1.210 185 E HN 0.736 nan 8.360 nan 0.000 0.414 186 S N 0.485 116.033 115.700 -0.252 0.000 2.362 186 S HA -0.003 4.463 4.470 -0.006 0.000 0.221 186 S C 0.837 175.369 174.600 -0.114 0.000 1.032 186 S CA 0.190 58.360 58.200 -0.050 0.000 0.973 186 S CB 0.149 63.341 63.200 -0.013 0.000 0.849 186 S HN 0.234 nan 8.310 nan 0.000 0.465 187 V N 1.983 121.739 119.914 -0.264 0.000 2.407 187 V HA 0.419 4.535 4.120 -0.006 0.000 0.291 187 V C -1.447 174.440 176.094 -0.346 0.000 1.018 187 V CA -0.962 61.126 62.300 -0.354 0.000 0.842 187 V CB 0.804 32.424 31.823 -0.338 0.000 0.996 187 V HN 0.371 nan 8.190 nan 0.000 0.426 188 Y N 2.831 123.043 120.300 -0.146 0.000 2.393 188 Y HA 0.123 4.670 4.550 -0.005 0.000 0.338 188 Y C 1.966 177.724 175.900 -0.236 0.000 1.029 188 Y CA 0.294 58.324 58.100 -0.116 0.000 1.239 188 Y CB 1.381 39.801 38.460 -0.065 0.000 1.170 188 Y HN 0.819 nan 8.280 nan 0.000 0.515 189 S N 1.986 117.550 115.700 -0.226 0.000 2.402 189 S HA -0.227 4.239 4.470 -0.006 0.000 0.233 189 S C 1.523 175.968 174.600 -0.259 0.000 1.030 189 S CA 1.407 59.289 58.200 -0.529 0.000 1.003 189 S CB -0.084 62.768 63.200 -0.579 0.000 0.813 189 S HN 0.677 nan 8.310 nan 0.000 0.477 190 M N 0.813 120.346 119.600 -0.112 0.000 2.730 190 M HA 0.216 4.693 4.480 -0.006 0.000 0.258 190 M C 0.894 177.168 176.300 -0.043 0.000 1.279 190 M CA 0.731 55.989 55.300 -0.070 0.000 1.183 190 M CB -0.917 31.656 32.600 -0.044 0.000 1.291 190 M HN 0.147 nan 8.290 nan 0.000 0.518 191 D N 0.549 120.926 120.400 -0.039 0.000 2.249 191 D HA 0.129 4.765 4.640 -0.006 0.000 0.205 191 D C 1.370 177.710 176.300 0.068 0.000 0.962 191 D CA 1.267 55.278 54.000 0.017 0.000 0.860 191 D CB 0.049 40.814 40.800 -0.058 0.000 0.955 191 D HN 0.514 nan 8.370 nan 0.000 0.505 192 G N 1.780 110.555 108.800 -0.041 0.000 2.147 192 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.244 192 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.244 192 G C -0.181 174.630 174.900 -0.147 0.000 1.005 192 G CA 0.500 45.526 45.100 -0.122 0.000 0.713 192 G HN 0.445 nan 8.290 nan 0.000 0.515 193 D N -0.407 119.911 120.400 -0.137 0.000 2.332 193 D HA 0.655 5.292 4.640 -0.006 0.000 0.252 193 D C -0.179 176.016 176.300 -0.176 0.000 1.050 193 D CA -1.053 52.842 54.000 -0.175 0.000 0.970 193 D CB 0.823 41.343 40.800 -0.466 0.000 1.141 193 D HN -0.005 nan 8.370 nan 0.000 0.485 194 F N -0.465 119.546 119.950 0.102 0.000 2.421 194 F HA 0.484 5.008 4.527 -0.006 0.000 0.337 194 F C 1.375 177.287 175.800 0.187 0.000 1.105 194 F CA -0.613 57.453 58.000 0.111 0.000 1.049 194 F CB 1.812 40.836 39.000 0.040 0.000 1.139 194 F HN 0.399 nan 8.300 nan 0.000 0.479 195 G N 2.371 111.424 108.800 0.422 0.000 2.467 195 G HA2 0.400 4.356 3.960 -0.006 0.000 0.257 195 G HA3 0.400 4.356 3.960 -0.006 0.000 0.257 195 G C -2.534 172.529 174.900 0.271 0.000 1.227 195 G CA -1.359 43.999 45.100 0.431 0.000 0.835 195 G HN 0.408 nan 8.290 nan 0.000 0.556 196 P HA 0.154 nan 4.420 nan 0.000 0.244 196 P C 1.200 178.480 177.300 -0.034 0.000 1.769 196 P CA -0.322 62.792 63.100 0.024 0.000 1.102 196 P CB 0.220 31.890 31.700 -0.049 0.000 1.937 197 I N 1.342 121.970 120.570 0.096 0.000 2.091 197 I HA -0.332 3.835 4.170 -0.006 0.000 0.239 197 I C 2.580 178.694 176.117 -0.006 0.000 1.061 197 I CA 1.796 63.173 61.300 0.128 0.000 1.317 197 I CB -0.505 37.629 38.000 0.224 0.000 1.031 197 I HN 0.209 nan 8.210 nan 0.000 0.401 198 K N 0.962 121.361 120.400 -0.002 0.000 2.032 198 K HA -0.252 4.064 4.320 -0.006 0.000 0.209 198 K C 2.036 178.595 176.600 -0.068 0.000 1.048 198 K CA 1.989 58.259 56.287 -0.027 0.000 0.927 198 K CB -0.057 32.436 32.500 -0.011 0.000 0.712 198 K HN 0.295 nan 8.250 nan 0.000 0.441 199 E N 0.447 120.594 120.200 -0.089 0.000 2.077 199 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 199 E C 1.994 178.487 176.600 -0.178 0.000 0.989 199 E CA 1.515 57.845 56.400 -0.117 0.000 0.800 199 E CB -0.063 29.570 29.700 -0.112 0.000 0.746 199 E HN 0.353 nan 8.360 nan 0.000 0.452 200 I N 0.404 120.813 120.570 -0.269 0.000 2.179 200 I HA -0.322 3.844 4.170 -0.006 0.000 0.242 200 I C 2.283 178.258 176.117 -0.236 0.000 1.088 200 I CA 0.650 61.720 61.300 -0.383 0.000 1.357 200 I CB -0.341 37.196 38.000 -0.772 0.000 1.051 200 I HN 0.274 nan 8.210 nan 0.000 0.409 201 C N 0.808 120.017 119.300 -0.153 0.000 2.413 201 C HA -0.200 4.257 4.460 -0.006 0.000 0.276 201 C C 2.466 177.412 174.990 -0.073 0.000 1.248 201 C CA 0.972 59.942 59.018 -0.081 0.000 1.742 201 C CB -1.084 26.622 27.740 -0.057 0.000 2.017 201 C HN 0.527 nan 8.230 nan 0.000 0.481 202 D N 0.724 121.079 120.400 -0.075 0.000 2.104 202 D HA -0.098 4.539 4.640 -0.006 0.000 0.194 202 D C 1.882 178.156 176.300 -0.044 0.000 0.994 202 D CA 1.202 55.169 54.000 -0.057 0.000 0.830 202 D CB -0.409 40.358 40.800 -0.055 0.000 0.959 202 D HN 0.453 nan 8.370 nan 0.000 0.452 203 I N 0.940 121.475 120.570 -0.058 0.000 2.179 203 I HA -0.265 3.902 4.170 -0.006 0.000 0.242 203 I C 2.432 178.580 176.117 0.052 0.000 1.088 203 I CA 1.121 62.425 61.300 0.006 0.000 1.357 203 I CB -0.197 37.722 38.000 -0.135 0.000 1.051 203 I HN -0.068 nan 8.210 nan 0.000 0.409 204 A N -0.059 122.732 122.820 -0.048 0.000 1.908 204 A HA -0.281 4.035 4.320 -0.006 0.000 0.218 204 A C 2.340 179.921 177.584 -0.006 0.000 1.181 204 A CA 2.021 54.038 52.037 -0.033 0.000 0.627 204 A CB -0.635 18.338 19.000 -0.046 0.000 0.818 204 A HN 0.501 nan 8.150 nan 0.000 0.445 205 E N -0.647 119.539 120.200 -0.023 0.000 2.107 205 E HA -0.198 4.149 4.350 -0.006 0.000 0.191 205 E C 2.039 178.600 176.600 -0.064 0.000 0.982 205 E CA 1.037 57.415 56.400 -0.036 0.000 0.809 205 E CB -0.121 29.556 29.700 -0.038 0.000 0.756 205 E HN 0.759 nan 8.360 nan 0.000 0.459 206 E N -0.723 119.427 120.200 -0.084 0.000 2.110 206 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 206 E C 1.032 177.401 176.600 -0.386 0.000 0.988 206 E CA 0.970 57.224 56.400 -0.243 0.000 0.804 206 E CB 0.039 29.560 29.700 -0.299 0.000 0.745 206 E HN 0.252 nan 8.360 nan 0.000 0.458 207 F N -0.824 119.059 119.950 -0.111 0.000 2.695 207 F HA 0.310 4.834 4.527 -0.005 0.000 0.303 207 F C 1.137 176.877 175.800 -0.099 0.000 1.091 207 F CA 0.386 58.317 58.000 -0.114 0.000 1.300 207 F CB 1.294 40.195 39.000 -0.164 0.000 1.071 207 F HN 0.084 nan 8.300 nan 0.000 0.578 208 G N 1.393 110.210 108.800 0.029 0.000 2.272 208 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.280 208 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.280 208 G C 0.039 174.930 174.900 -0.014 0.000 1.067 208 G CA 0.059 45.154 45.100 -0.008 0.000 0.902 208 G HN 0.651 nan 8.290 nan 0.000 0.500 209 A N -0.522 122.292 122.820 -0.010 0.000 2.320 209 A HA 0.882 5.198 4.320 -0.006 0.000 0.334 209 A C 0.494 178.061 177.584 -0.028 0.000 1.147 209 A CA -0.743 51.278 52.037 -0.027 0.000 0.820 209 A CB 1.010 19.981 19.000 -0.049 0.000 1.218 209 A HN 0.773 nan 8.150 nan 0.000 0.482 210 L N 1.073 122.281 121.223 -0.026 0.000 2.418 210 L HA 0.418 4.754 4.340 -0.006 0.000 0.265 210 L C 0.627 177.534 176.870 0.062 0.000 1.143 210 L CA -0.320 54.518 54.840 -0.003 0.000 0.809 210 L CB 1.213 43.264 42.059 -0.014 0.000 1.124 210 L HN 0.853 nan 8.230 nan 0.000 0.456 211 T N -1.049 113.542 114.554 0.063 0.000 2.797 211 T HA 0.420 4.766 4.350 -0.006 0.000 0.279 211 T C -0.946 173.808 174.700 0.091 0.000 0.991 211 T CA -0.608 61.571 62.100 0.131 0.000 0.979 211 T CB 1.249 70.181 68.868 0.106 0.000 0.943 211 T HN 0.393 nan 8.240 nan 0.000 0.444 212 Y N 3.342 123.636 120.300 -0.009 0.000 2.332 212 Y HA 0.636 5.182 4.550 -0.006 0.000 0.326 212 Y C -1.109 174.580 175.900 -0.352 0.000 0.978 212 Y CA -1.527 56.485 58.100 -0.146 0.000 1.205 212 Y CB 0.967 39.397 38.460 -0.051 0.000 1.131 212 Y HN 0.885 nan 8.280 nan 0.000 0.462 213 I N 6.104 126.252 120.570 -0.704 0.000 2.404 213 I HA 0.272 4.438 4.170 -0.006 0.000 0.293 213 I C -1.024 174.739 176.117 -0.591 0.000 0.992 213 I CA -0.599 60.178 61.300 -0.872 0.000 1.149 213 I CB 0.861 38.277 38.000 -0.973 0.000 1.315 213 I HN 0.600 nan 8.210 nan 0.000 0.446 214 D N 7.406 127.558 120.400 -0.414 0.000 2.317 214 D HA 0.149 4.786 4.640 -0.006 0.000 0.234 214 D C -0.164 176.000 176.300 -0.227 0.000 1.112 214 D CA 0.090 53.930 54.000 -0.266 0.000 0.840 214 D CB 1.134 41.839 40.800 -0.160 0.000 1.078 214 D HN 0.541 nan 8.370 nan 0.000 0.486 215 E N 3.051 123.167 120.200 -0.140 0.000 2.585 215 E HA 0.058 4.405 4.350 -0.006 0.000 0.206 215 E C 1.539 178.116 176.600 -0.040 0.000 1.007 215 E CA -0.153 56.224 56.400 -0.038 0.000 1.028 215 E CB 1.107 30.875 29.700 0.113 0.000 1.087 215 E HN 0.337 nan 8.360 nan 0.000 0.455 216 V N 0.854 120.693 119.914 -0.124 0.000 2.392 216 V HA -0.235 3.881 4.120 -0.006 0.000 0.249 216 V C 1.495 177.446 176.094 -0.238 0.000 1.059 216 V CA 1.558 63.738 62.300 -0.201 0.000 1.051 216 V CB -0.456 31.189 31.823 -0.296 0.000 0.658 216 V HN 0.473 nan 8.190 nan 0.000 0.455 217 H N -1.493 117.582 119.070 0.008 0.000 2.568 217 H HA 0.518 5.070 4.556 -0.006 0.000 0.302 217 H C 1.197 176.574 175.328 0.082 0.000 1.065 217 H CA 0.753 56.856 56.048 0.092 0.000 1.140 217 H CB 0.545 30.343 29.762 0.060 0.000 1.474 217 H HN 0.470 nan 8.280 nan 0.000 0.545 218 A N 0.469 123.359 122.820 0.117 0.000 1.895 218 A HA 0.096 4.413 4.320 -0.006 0.000 0.198 218 A C 0.932 178.622 177.584 0.177 0.000 1.709 218 A CA 0.228 52.398 52.037 0.222 0.000 1.194 218 A CB -0.106 18.954 19.000 0.101 0.000 1.260 218 A HN 0.102 nan 8.150 nan 0.000 0.441 219 V N -1.024 118.937 119.914 0.078 0.000 2.763 219 V HA 0.505 4.622 4.120 -0.006 0.000 0.306 219 V C 1.287 177.200 176.094 -0.302 0.000 1.059 219 V CA 0.632 62.951 62.300 0.031 0.000 1.138 219 V CB 0.078 32.048 31.823 0.244 0.000 0.940 219 V HN 2.013 nan 8.190 nan 0.000 0.489 220 G N 3.157 111.754 108.800 -0.338 0.000 2.284 220 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.247 220 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.247 220 G C 0.534 175.278 174.900 -0.260 0.000 1.012 220 G CA 0.809 45.615 45.100 -0.489 0.000 0.618 220 G HN 0.803 nan 8.290 nan 0.000 0.521 221 M N -1.177 118.283 119.600 -0.234 0.000 2.379 221 M HA 0.442 4.919 4.480 -0.006 0.000 0.265 221 M C -0.015 175.950 176.300 -0.559 0.000 1.095 221 M CA 0.382 55.436 55.300 -0.410 0.000 1.075 221 M CB 0.830 33.069 32.600 -0.602 0.000 1.443 221 M HN 0.179 nan 8.290 nan 0.000 0.519 222 Y N 0.077 120.349 120.300 -0.047 0.000 2.512 222 Y HA 0.661 5.208 4.550 -0.006 0.000 0.348 222 Y C 0.493 176.399 175.900 0.010 0.000 0.990 222 Y CA -0.998 57.111 58.100 0.014 0.000 1.033 222 Y CB 1.897 40.409 38.460 0.086 0.000 1.259 222 Y HN 0.198 nan 8.280 nan 0.000 0.461 223 G N 2.480 111.375 108.800 0.158 0.000 2.692 223 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.686 223 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.686 223 G C -2.377 172.536 174.900 0.023 0.000 1.243 223 G CA -0.845 44.307 45.100 0.086 0.000 0.782 223 G HN 0.442 nan 8.290 nan 0.000 0.625 224 P HA -0.055 nan 4.420 nan 0.000 0.225 224 P C 1.133 178.409 177.300 -0.040 0.000 1.148 224 P CA 1.093 64.181 63.100 -0.019 0.000 0.779 224 P CB 0.119 31.810 31.700 -0.015 0.000 0.780 225 R N -1.551 118.928 120.500 -0.036 0.000 2.543 225 R HA 0.347 4.683 4.340 -0.006 0.000 0.323 225 R C 1.017 177.295 176.300 -0.036 0.000 1.002 225 R CA 0.434 56.502 56.100 -0.053 0.000 1.106 225 R CB 0.147 30.409 30.300 -0.063 0.000 1.280 225 R HN 0.086 nan 8.270 nan 0.000 0.549 226 G N 1.020 109.807 108.800 -0.022 0.000 2.153 226 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.252 226 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.252 226 G C 0.815 175.729 174.900 0.024 0.000 0.994 226 G CA 0.372 45.470 45.100 -0.003 0.000 0.698 226 G HN 0.433 nan 8.290 nan 0.000 0.521 227 A N -0.636 122.169 122.820 -0.025 0.000 2.209 227 A HA 0.592 4.908 4.320 -0.006 0.000 0.212 227 A C 2.096 179.700 177.584 0.034 0.000 1.158 227 A CA 1.914 53.878 52.037 -0.122 0.000 0.742 227 A CB -0.244 18.621 19.000 -0.226 0.000 0.790 227 A HN 2.657 nan 8.150 nan 0.000 0.472 228 G N -2.577 106.297 108.800 0.124 0.000 2.384 228 G HA2 0.007 3.963 3.960 -0.006 0.000 0.668 228 G HA3 0.007 3.963 3.960 -0.006 0.000 0.668 228 G C 0.457 175.488 174.900 0.218 0.000 1.280 228 G CA -0.379 44.844 45.100 0.205 0.000 0.992 228 G HN 0.538 nan 8.290 nan 0.000 0.512 229 V N 0.843 120.866 119.914 0.182 0.000 2.343 229 V HA -0.005 4.111 4.120 -0.006 0.000 0.247 229 V C 3.428 179.620 176.094 0.162 0.000 1.051 229 V CA 3.414 65.799 62.300 0.142 0.000 1.036 229 V CB -1.357 30.531 31.823 0.108 0.000 0.654 229 V HN 1.803 nan 8.190 nan 0.000 0.451 230 A N -0.415 122.533 122.820 0.214 0.000 1.940 230 A HA -0.290 4.026 4.320 -0.006 0.000 0.219 230 A C 2.317 180.019 177.584 0.197 0.000 1.176 230 A CA 2.095 54.271 52.037 0.232 0.000 0.631 230 A CB -0.486 18.731 19.000 0.363 0.000 0.814 230 A HN 0.640 nan 8.150 nan 0.000 0.446 231 E N -0.472 119.834 120.200 0.178 0.000 2.047 231 E HA -0.205 4.141 4.350 -0.006 0.000 0.191 231 E C 2.322 178.987 176.600 0.109 0.000 0.987 231 E CA 0.879 57.355 56.400 0.127 0.000 0.799 231 E CB -0.183 29.564 29.700 0.078 0.000 0.752 231 E HN 0.581 nan 8.360 nan 0.000 0.449 232 R N 0.473 121.044 120.500 0.119 0.000 2.096 232 R HA -0.167 4.169 4.340 -0.006 0.000 0.240 232 R C 1.082 177.426 176.300 0.074 0.000 1.139 232 R CA 2.040 58.201 56.100 0.101 0.000 0.952 232 R CB -0.125 30.256 30.300 0.135 0.000 0.854 232 R HN 0.169 nan 8.270 nan 0.000 0.436 233 D N -1.005 119.441 120.400 0.077 0.000 2.349 233 D HA 0.074 4.711 4.640 -0.006 0.000 0.224 233 D C 0.678 177.028 176.300 0.083 0.000 1.029 233 D CA 0.990 55.027 54.000 0.062 0.000 0.879 233 D CB 0.278 41.111 40.800 0.057 0.000 0.906 233 D HN 0.544 nan 8.370 nan 0.000 0.528 234 G N 1.220 110.084 108.800 0.107 0.000 2.295 234 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.287 234 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.287 234 G C 0.586 175.606 174.900 0.200 0.000 1.055 234 G CA 0.054 45.240 45.100 0.143 0.000 0.922 234 G HN 0.437 nan 8.290 nan 0.000 0.503 235 L N -1.052 120.264 121.223 0.155 0.000 3.069 235 L HA 0.334 4.671 4.340 -0.006 0.000 0.271 235 L C 2.553 179.435 176.870 0.020 0.000 1.201 235 L CA -0.269 54.590 54.840 0.032 0.000 1.015 235 L CB -0.056 42.022 42.059 0.032 0.000 1.371 235 L HN 0.349 nan 8.230 nan 0.000 0.574 236 M N -0.233 119.498 119.600 0.218 0.000 2.213 236 M HA -0.182 4.294 4.480 -0.006 0.000 0.263 236 M C 2.140 178.592 176.300 0.254 0.000 1.062 236 M CA 1.867 57.388 55.300 0.369 0.000 1.105 236 M CB -0.516 32.314 32.600 0.385 0.000 1.385 236 M HN 0.503 nan 8.290 nan 0.000 0.417 237 H N -1.255 117.911 119.070 0.159 0.000 2.524 237 H HA 0.027 4.580 4.556 -0.006 0.000 0.282 237 H C 1.784 177.157 175.328 0.075 0.000 1.016 237 H CA 0.845 56.960 56.048 0.111 0.000 1.270 237 H CB -0.280 29.529 29.762 0.078 0.000 1.394 237 H HN 0.245 nan 8.280 nan 0.000 0.568 238 R N 0.195 120.442 120.500 -0.421 0.000 2.300 238 R HA 0.187 4.524 4.340 -0.006 0.000 0.199 238 R C -0.331 175.882 176.300 -0.145 0.000 0.920 238 R CA -0.147 55.784 56.100 -0.281 0.000 1.046 238 R CB 0.557 30.646 30.300 -0.350 0.000 0.984 238 R HN 0.257 nan 8.270 nan 0.000 0.493 239 I N 1.354 121.828 120.570 -0.161 0.000 2.315 239 I HA 0.024 4.191 4.170 -0.006 0.000 0.291 239 I C 0.640 176.610 176.117 -0.244 0.000 1.006 239 I CA -0.081 61.043 61.300 -0.295 0.000 1.265 239 I CB 1.381 38.923 38.000 -0.764 0.000 1.387 239 I HN 0.037 nan 8.210 nan 0.000 0.475 240 D N 5.862 126.157 120.400 -0.175 0.000 2.103 240 D HA 0.069 4.705 4.640 -0.006 0.000 0.199 240 D C 0.544 176.778 176.300 -0.110 0.000 0.978 240 D CA 1.661 55.610 54.000 -0.085 0.000 0.829 240 D CB 0.717 41.504 40.800 -0.021 0.000 0.981 240 D HN 0.379 nan 8.370 nan 0.000 0.464 241 I N 0.205 120.630 120.570 -0.242 0.000 2.533 241 I HA 0.223 4.390 4.170 -0.006 0.000 0.290 241 I C -0.959 174.773 176.117 -0.640 0.000 1.056 241 I CA -0.742 60.388 61.300 -0.284 0.000 1.057 241 I CB 2.083 40.001 38.000 -0.136 0.000 1.240 241 I HN -0.303 nan 8.210 nan 0.000 0.423 242 F N 4.572 124.292 119.950 -0.383 0.000 2.422 242 F HA 0.409 4.933 4.527 -0.006 0.000 0.333 242 F C 0.491 175.996 175.800 -0.493 0.000 1.095 242 F CA -0.418 57.280 58.000 -0.504 0.000 1.038 242 F CB 1.321 39.923 39.000 -0.663 0.000 1.156 242 F HN 0.419 nan 8.300 nan 0.000 0.483 243 N N 1.306 119.788 118.700 -0.363 0.000 2.314 243 N HA 0.657 5.393 4.740 -0.006 0.000 0.294 243 N C -0.982 174.267 175.510 -0.435 0.000 1.029 243 N CA -0.177 52.637 53.050 -0.393 0.000 0.845 243 N CB 2.023 40.289 38.487 -0.369 0.000 1.321 243 N HN 0.811 nan 8.380 nan 0.000 0.481 244 G N 0.237 108.492 108.800 -0.909 0.000 2.694 244 G HA2 0.474 4.430 3.960 -0.006 0.000 0.290 244 G HA3 0.474 4.430 3.960 -0.006 0.000 0.290 244 G C -1.454 172.973 174.900 -0.787 0.000 1.386 244 G CA -0.317 44.263 45.100 -0.866 0.000 0.872 244 G HN 0.451 nan 8.290 nan 0.000 0.475 245 T N -0.690 113.699 114.554 -0.276 0.000 2.932 245 T HA 0.485 4.831 4.350 -0.006 0.000 0.289 245 T C -0.001 174.813 174.700 0.191 0.000 1.039 245 T CA -0.506 61.538 62.100 -0.094 0.000 1.024 245 T CB 1.306 70.102 68.868 -0.119 0.000 1.090 245 T HN 0.136 nan 8.240 nan 0.000 0.496 246 L N 3.023 124.359 121.223 0.189 0.000 2.693 246 L HA 0.508 4.844 4.340 -0.006 0.000 0.235 246 L C 1.986 178.980 176.870 0.206 0.000 1.127 246 L CA 0.503 55.511 54.840 0.280 0.000 0.914 246 L CB -0.415 41.769 42.059 0.208 0.000 1.193 246 L HN 0.829 nan 8.230 nan 0.000 0.502 247 A N -1.510 121.370 122.820 0.100 0.000 2.267 247 A HA 0.119 4.435 4.320 -0.006 0.000 0.213 247 A C 1.816 179.431 177.584 0.052 0.000 1.192 247 A CA 0.459 52.548 52.037 0.087 0.000 0.851 247 A CB 0.154 19.169 19.000 0.026 0.000 0.881 247 A HN 0.260 nan 8.150 nan 0.000 0.494 248 K N -0.851 119.567 120.400 0.030 0.000 3.956 248 K HA 0.524 4.841 4.320 -0.006 0.000 0.194 248 K C 2.084 178.714 176.600 0.049 0.000 1.153 248 K CA 0.385 56.658 56.287 -0.022 0.000 1.676 248 K CB -0.290 32.179 32.500 -0.052 0.000 2.322 248 K HN 0.080 nan 8.250 nan 0.000 0.493 249 A N 0.797 123.686 122.820 0.115 0.000 1.948 249 A HA -0.198 4.119 4.320 -0.006 0.000 0.220 249 A C 1.952 179.502 177.584 -0.055 0.000 1.177 249 A CA 1.766 53.812 52.037 0.015 0.000 0.636 249 A CB -0.987 17.906 19.000 -0.178 0.000 0.815 249 A HN 0.460 nan 8.150 nan 0.000 0.449 250 Y N -0.834 119.531 120.300 0.108 0.000 2.571 250 Y HA 0.233 4.779 4.550 -0.006 0.000 0.294 250 Y C 2.115 178.066 175.900 0.085 0.000 1.141 250 Y CA 0.289 58.442 58.100 0.089 0.000 1.308 250 Y CB -0.634 37.880 38.460 0.089 0.000 1.002 250 Y HN 0.495 nan 8.280 nan 0.000 0.551 251 G N -0.979 107.944 108.800 0.204 0.000 2.162 251 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.260 251 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.260 251 G C 0.471 175.467 174.900 0.160 0.000 0.976 251 G CA 0.540 45.740 45.100 0.166 0.000 0.655 251 G HN 0.269 nan 8.290 nan 0.000 0.533 252 V N -1.767 118.255 119.914 0.179 0.000 5.812 252 V HA 0.943 5.059 4.120 -0.006 0.000 0.138 252 V C 0.126 176.386 176.094 0.277 0.000 1.053 252 V CA 0.529 62.938 62.300 0.183 0.000 1.322 252 V CB 0.436 32.349 31.823 0.151 0.000 2.412 252 V HN 0.657 nan 8.190 nan 0.000 0.316 253 F N -0.702 119.290 119.950 0.070 0.000 2.719 253 F HA 0.679 5.202 4.527 -0.006 0.000 0.309 253 F C -0.090 175.768 175.800 0.097 0.000 1.138 253 F CA 0.389 58.429 58.000 0.068 0.000 0.943 253 F CB 1.414 40.441 39.000 0.045 0.000 1.304 253 F HN 0.956 nan 8.300 nan 0.000 0.445 254 G N 1.044 109.446 108.800 -0.664 0.000 2.612 254 G HA2 0.496 4.452 3.960 -0.006 0.000 0.686 254 G HA3 0.496 4.452 3.960 -0.006 0.000 0.686 254 G C -0.863 173.966 174.900 -0.118 0.000 1.274 254 G CA -0.199 44.713 45.100 -0.312 0.000 0.849 254 G HN 1.835 nan 8.290 nan 0.000 0.595 255 G N -1.326 107.495 108.800 0.035 0.000 2.788 255 G HA2 1.124 5.080 3.960 -0.006 0.000 0.293 255 G HA3 1.124 5.080 3.960 -0.006 0.000 0.293 255 G C -0.990 174.085 174.900 0.292 0.000 1.392 255 G CA 0.391 45.529 45.100 0.065 0.000 0.810 255 G HN 2.306 nan 8.290 nan 0.000 0.508 256 Y N -1.792 118.613 120.300 0.175 0.000 2.713 256 Y HA 0.752 5.299 4.550 -0.006 0.000 0.335 256 Y C -0.992 175.014 175.900 0.177 0.000 1.222 256 Y CA -1.817 56.442 58.100 0.266 0.000 1.061 256 Y CB 0.895 39.470 38.460 0.192 0.000 1.314 256 Y HN 0.883 nan 8.280 nan 0.000 0.453 257 I N 0.441 121.311 120.570 0.500 0.000 2.740 257 I HA 1.061 5.228 4.170 -0.006 0.000 0.303 257 I C -1.046 175.311 176.117 0.400 0.000 1.044 257 I CA -1.291 60.209 61.300 0.333 0.000 1.064 257 I CB 2.331 40.462 38.000 0.218 0.000 1.249 257 I HN 1.001 nan 8.210 nan 0.000 0.433 258 A N 3.844 126.845 122.820 0.302 0.000 2.374 258 A HA 1.012 5.328 4.320 -0.006 0.000 0.305 258 A C -0.523 177.179 177.584 0.198 0.000 1.053 258 A CA 0.041 52.222 52.037 0.241 0.000 0.726 258 A CB 1.416 20.575 19.000 0.264 0.000 1.229 258 A HN 1.647 nan 8.150 nan 0.000 0.431 259 A N 0.717 123.630 122.820 0.156 0.000 2.438 259 A HA 0.786 5.103 4.320 -0.006 0.000 0.301 259 A C 0.083 177.730 177.584 0.105 0.000 1.101 259 A CA 0.116 52.229 52.037 0.125 0.000 0.621 259 A CB -0.362 18.701 19.000 0.104 0.000 1.350 259 A HN 2.379 nan 8.150 nan 0.000 0.496 260 S N 0.276 116.032 115.700 0.093 0.000 2.563 260 S HA 0.409 4.875 4.470 -0.006 0.000 0.284 260 S C 1.438 176.077 174.600 0.066 0.000 1.331 260 S CA 0.453 58.700 58.200 0.078 0.000 1.047 260 S CB 0.924 64.170 63.200 0.076 0.000 0.859 260 S HN 2.300 nan 8.310 nan 0.000 0.514 261 A N 3.470 126.321 122.820 0.052 0.000 1.940 261 A HA -0.219 4.097 4.320 -0.006 0.000 0.221 261 A C 2.430 180.037 177.584 0.038 0.000 1.190 261 A CA 1.877 53.936 52.037 0.037 0.000 0.647 261 A CB -0.767 18.251 19.000 0.029 0.000 0.821 261 A HN 0.935 nan 8.150 nan 0.000 0.457 262 R N -2.075 118.455 120.500 0.051 0.000 2.066 262 R HA -0.090 4.247 4.340 -0.006 0.000 0.232 262 R C 2.264 178.603 176.300 0.066 0.000 1.131 262 R CA 1.561 57.696 56.100 0.058 0.000 0.955 262 R CB -0.474 29.867 30.300 0.070 0.000 0.851 262 R HN 0.579 nan 8.270 nan 0.000 0.432 263 M N 0.855 120.506 119.600 0.086 0.000 2.065 263 M HA -0.138 4.338 4.480 -0.006 0.000 0.259 263 M C 2.101 178.442 176.300 0.068 0.000 1.069 263 M CA 1.613 56.975 55.300 0.103 0.000 1.110 263 M CB -0.270 32.408 32.600 0.130 0.000 1.328 263 M HN -0.093 nan 8.290 nan 0.000 0.405 264 V N 0.397 120.342 119.914 0.053 0.000 2.343 264 V HA -0.273 3.844 4.120 -0.006 0.000 0.247 264 V C 2.133 178.203 176.094 -0.040 0.000 1.051 264 V CA 2.274 64.582 62.300 0.013 0.000 1.036 264 V CB -0.945 30.886 31.823 0.013 0.000 0.654 264 V HN 0.518 nan 8.190 nan 0.000 0.451 265 D N -0.055 120.337 120.400 -0.014 0.000 2.117 265 D HA -0.112 4.524 4.640 -0.006 0.000 0.197 265 D C 2.165 178.470 176.300 0.007 0.000 0.987 265 D CA 1.551 55.538 54.000 -0.022 0.000 0.829 265 D CB -0.122 40.680 40.800 0.003 0.000 0.961 265 D HN 0.374 nan 8.370 nan 0.000 0.460 266 A N -0.015 122.833 122.820 0.047 0.000 1.877 266 A HA -0.119 4.197 4.320 -0.006 0.000 0.216 266 A C 2.575 180.241 177.584 0.136 0.000 1.186 266 A CA 1.751 53.855 52.037 0.111 0.000 0.620 266 A CB -0.891 18.122 19.000 0.022 0.000 0.822 266 A HN 0.179 nan 8.150 nan 0.000 0.443 267 V N 0.865 120.811 119.914 0.053 0.000 2.255 267 V HA -0.318 3.799 4.120 -0.006 0.000 0.247 267 V C 2.693 178.767 176.094 -0.033 0.000 1.051 267 V CA 2.410 64.747 62.300 0.062 0.000 1.018 267 V CB -0.989 30.890 31.823 0.093 0.000 0.641 267 V HN 0.768 nan 8.190 nan 0.000 0.445 268 R N 0.291 120.646 120.500 -0.243 0.000 2.133 268 R HA -0.214 4.123 4.340 -0.006 0.000 0.247 268 R C 2.104 178.294 176.300 -0.183 0.000 1.151 268 R CA 2.321 58.079 56.100 -0.571 0.000 0.971 268 R CB -0.383 29.580 30.300 -0.562 0.000 0.866 268 R HN 0.502 nan 8.270 nan 0.000 0.447 269 S N -1.131 114.524 115.700 -0.075 0.000 2.478 269 S HA 0.049 4.516 4.470 -0.006 0.000 0.222 269 S C 0.589 175.031 174.600 -0.264 0.000 1.008 269 S CA 0.407 58.519 58.200 -0.148 0.000 0.928 269 S CB 0.119 63.205 63.200 -0.190 0.000 0.781 269 S HN 0.438 nan 8.310 nan 0.000 0.518 270 Y N 0.489 120.798 120.300 0.015 0.000 2.467 270 Y HA 0.491 5.037 4.550 -0.006 0.000 0.259 270 Y C 1.027 176.986 175.900 0.098 0.000 1.084 270 Y CA -0.494 57.632 58.100 0.042 0.000 1.275 270 Y CB 0.180 38.643 38.460 0.005 0.000 1.208 270 Y HN 0.099 nan 8.280 nan 0.000 0.511 271 A N 2.837 125.815 122.820 0.263 0.000 2.410 271 A HA 0.208 4.524 4.320 -0.006 0.000 0.292 271 A C -1.570 176.212 177.584 0.330 0.000 1.232 271 A CA -1.170 51.041 52.037 0.290 0.000 0.893 271 A CB -0.130 19.071 19.000 0.335 0.000 1.131 271 A HN 0.112 nan 8.150 nan 0.000 0.530 272 P HA -0.155 nan 4.420 nan 0.000 0.219 272 P C 1.461 179.037 177.300 0.460 0.000 1.146 272 P CA 1.882 65.284 63.100 0.504 0.000 0.808 272 P CB 0.081 32.006 31.700 0.374 0.000 0.779 273 G N -1.695 107.332 108.800 0.378 0.000 2.598 273 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.215 273 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.215 273 G C 1.172 176.324 174.900 0.421 0.000 1.131 273 G CA -0.023 45.300 45.100 0.372 0.000 0.785 273 G HN 0.244 nan 8.290 nan 0.000 0.539 274 F N 0.563 120.664 119.950 0.251 0.000 2.343 274 F HA 0.321 4.844 4.527 -0.006 0.000 0.286 274 F C 2.298 178.054 175.800 -0.073 0.000 1.057 274 F CA 0.203 58.205 58.000 0.003 0.000 1.365 274 F CB 0.043 38.947 39.000 -0.160 0.000 1.114 274 F HN 0.032 nan 8.300 nan 0.000 0.545 275 I N -0.293 120.255 120.570 -0.036 0.000 2.142 275 I HA -0.281 3.886 4.170 -0.006 0.000 0.240 275 I C 1.077 176.918 176.117 -0.459 0.000 1.078 275 I CA 1.494 62.578 61.300 -0.361 0.000 1.343 275 I CB -0.454 37.193 38.000 -0.588 0.000 1.046 275 I HN 0.008 nan 8.210 nan 0.000 0.405 276 F N 0.346 120.264 119.950 -0.052 0.000 2.777 276 F HA 0.266 4.789 4.527 -0.006 0.000 0.291 276 F C 0.664 176.437 175.800 -0.044 0.000 1.187 276 F CA 0.034 58.012 58.000 -0.038 0.000 1.406 276 F CB 0.058 39.061 39.000 0.006 0.000 0.982 276 F HN -0.167 nan 8.300 nan 0.000 0.509 277 S N -0.796 114.909 115.700 0.009 0.000 2.546 277 S HA 0.407 4.874 4.470 -0.006 0.000 0.274 277 S C -0.159 174.396 174.600 -0.076 0.000 1.121 277 S CA -0.578 57.626 58.200 0.007 0.000 0.887 277 S CB 1.028 64.257 63.200 0.048 0.000 1.094 277 S HN -0.003 nan 8.310 nan 0.000 0.474 278 T N 3.537 118.073 114.554 -0.030 0.000 2.934 278 T HA 0.189 4.535 4.350 -0.006 0.000 0.306 278 T C 0.608 175.277 174.700 -0.052 0.000 1.042 278 T CA 0.164 62.238 62.100 -0.043 0.000 1.145 278 T CB 0.126 68.994 68.868 0.000 0.000 0.982 278 T HN 0.776 nan 8.240 nan 0.000 0.544 279 S N 3.584 119.228 115.700 -0.092 0.000 2.579 279 S HA 0.314 4.780 4.470 -0.006 0.000 0.275 279 S C 0.384 175.066 174.600 0.137 0.000 1.345 279 S CA -1.044 57.122 58.200 -0.056 0.000 1.031 279 S CB 0.138 63.182 63.200 -0.260 0.000 0.892 279 S HN 0.571 nan 8.310 nan 0.000 0.529 280 L N 1.945 123.314 121.223 0.244 0.000 2.543 280 L HA 0.137 4.473 4.340 -0.006 0.000 0.285 280 L C -2.033 174.957 176.870 0.200 0.000 1.236 280 L CA -1.303 53.680 54.840 0.238 0.000 0.871 280 L CB -0.254 41.941 42.059 0.227 0.000 1.121 280 L HN 0.496 nan 8.230 nan 0.000 0.501 281 P HA 0.001 nan 4.420 nan 0.000 0.264 281 P C -1.974 175.270 177.300 -0.094 0.000 1.193 281 P CA -0.813 62.293 63.100 0.010 0.000 0.763 281 P CB 0.305 31.994 31.700 -0.019 0.000 0.810 282 P HA -0.280 nan 4.420 nan 0.000 0.217 282 P C 1.216 178.253 177.300 -0.438 0.000 1.151 282 P CA 2.031 64.889 63.100 -0.403 0.000 0.849 282 P CB -0.273 31.121 31.700 -0.511 0.000 0.787 283 A N -0.671 121.960 122.820 -0.314 0.000 1.933 283 A HA -0.186 4.130 4.320 -0.006 0.000 0.218 283 A C 2.103 179.607 177.584 -0.133 0.000 1.175 283 A CA 1.439 53.338 52.037 -0.231 0.000 0.628 283 A CB -1.418 17.476 19.000 -0.176 0.000 0.814 283 A HN 0.049 nan 8.150 nan 0.000 0.444 284 I N -0.001 120.519 120.570 -0.085 0.000 2.179 284 I HA -0.231 3.935 4.170 -0.006 0.000 0.242 284 I C 2.934 179.048 176.117 -0.006 0.000 1.088 284 I CA 1.464 62.763 61.300 -0.002 0.000 1.357 284 I CB -1.677 36.374 38.000 0.085 0.000 1.051 284 I HN 0.361 nan 8.210 nan 0.000 0.409 285 A N 0.881 123.663 122.820 -0.063 0.000 1.933 285 A HA -0.103 4.213 4.320 -0.006 0.000 0.218 285 A C 2.583 180.160 177.584 -0.010 0.000 1.175 285 A CA 1.926 53.927 52.037 -0.061 0.000 0.628 285 A CB -0.736 18.151 19.000 -0.189 0.000 0.814 285 A HN 0.417 nan 8.150 nan 0.000 0.444 286 A N -0.400 122.417 122.820 -0.005 0.000 1.877 286 A HA 0.106 4.422 4.320 -0.006 0.000 0.216 286 A C 2.426 180.023 177.584 0.022 0.000 1.186 286 A CA 2.014 54.094 52.037 0.072 0.000 0.620 286 A CB -1.421 17.600 19.000 0.034 0.000 0.822 286 A HN 0.707 nan 8.150 nan 0.000 0.443 287 G N -0.586 108.209 108.800 -0.007 0.000 2.433 287 G HA2 0.007 3.963 3.960 -0.006 0.000 0.216 287 G HA3 0.007 3.963 3.960 -0.006 0.000 0.216 287 G C 1.800 176.702 174.900 0.005 0.000 1.186 287 G CA 1.591 46.689 45.100 -0.003 0.000 0.779 287 G HN 0.824 nan 8.290 nan 0.000 0.543 288 A N 0.364 123.190 122.820 0.010 0.000 1.908 288 A HA -0.155 4.162 4.320 -0.006 0.000 0.218 288 A C 2.322 179.847 177.584 -0.098 0.000 1.181 288 A CA 2.200 54.227 52.037 -0.015 0.000 0.627 288 A CB -0.636 18.370 19.000 0.010 0.000 0.818 288 A HN 0.498 nan 8.150 nan 0.000 0.445 289 Q N -0.515 119.242 119.800 -0.072 0.000 2.061 289 Q HA -0.153 4.183 4.340 -0.006 0.000 0.204 289 Q C 2.155 178.106 176.000 -0.081 0.000 0.984 289 Q CA 1.848 57.594 55.803 -0.095 0.000 0.846 289 Q CB -0.378 28.329 28.738 -0.052 0.000 0.902 289 Q HN 0.589 nan 8.270 nan 0.000 0.421 290 A N 0.041 122.840 122.820 -0.035 0.000 1.933 290 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 290 A C 2.197 179.778 177.584 -0.006 0.000 1.175 290 A CA 1.700 53.730 52.037 -0.013 0.000 0.628 290 A CB -0.874 18.124 19.000 -0.003 0.000 0.814 290 A HN 0.470 nan 8.150 nan 0.000 0.444 291 S N -0.385 115.304 115.700 -0.018 0.000 2.356 291 S HA -0.119 4.347 4.470 -0.006 0.000 0.223 291 S C 1.908 176.536 174.600 0.047 0.000 1.032 291 S CA 1.444 59.672 58.200 0.047 0.000 1.005 291 S CB -0.498 62.769 63.200 0.112 0.000 0.867 291 S HN 0.496 nan 8.310 nan 0.000 0.449 292 I N 1.615 122.032 120.570 -0.255 0.000 2.142 292 I HA -0.178 3.988 4.170 -0.006 0.000 0.240 292 I C 2.828 178.872 176.117 -0.121 0.000 1.078 292 I CA 1.192 62.236 61.300 -0.425 0.000 1.343 292 I CB -0.645 36.974 38.000 -0.636 0.000 1.046 292 I HN 0.362 nan 8.210 nan 0.000 0.405 293 A N 0.698 123.464 122.820 -0.090 0.000 1.917 293 A HA -0.289 4.027 4.320 -0.006 0.000 0.219 293 A C 2.273 179.864 177.584 0.012 0.000 1.182 293 A CA 1.817 53.829 52.037 -0.042 0.000 0.633 293 A CB -1.086 17.898 19.000 -0.027 0.000 0.819 293 A HN 0.493 nan 8.150 nan 0.000 0.448 294 F N 0.298 120.198 119.950 -0.084 0.000 2.146 294 F HA -0.052 4.471 4.527 -0.006 0.000 0.298 294 F C 1.735 177.503 175.800 -0.054 0.000 1.096 294 F CA 1.542 59.489 58.000 -0.089 0.000 1.275 294 F CB -0.195 38.697 39.000 -0.181 0.000 1.008 294 F HN 0.115 nan 8.300 nan 0.000 0.480 295 L N 0.213 121.454 121.223 0.030 0.000 2.456 295 L HA -0.142 4.194 4.340 -0.006 0.000 0.224 295 L C 2.011 178.821 176.870 -0.099 0.000 1.148 295 L CA 0.932 55.757 54.840 -0.026 0.000 0.825 295 L CB -0.530 41.659 42.059 0.216 0.000 0.937 295 L HN 0.096 nan 8.230 nan 0.000 0.450 296 K N -0.543 119.790 120.400 -0.112 0.000 2.365 296 K HA -0.000 4.316 4.320 -0.006 0.000 0.197 296 K C 1.055 177.562 176.600 -0.154 0.000 1.042 296 K CA 0.555 56.775 56.287 -0.111 0.000 0.987 296 K CB 0.047 32.489 32.500 -0.096 0.000 0.779 296 K HN 0.384 nan 8.250 nan 0.000 0.484 297 T N -2.803 111.603 114.554 -0.246 0.000 2.874 297 T HA 0.356 4.702 4.350 -0.006 0.000 0.281 297 T C 1.327 175.875 174.700 -0.252 0.000 0.994 297 T CA -0.325 61.626 62.100 -0.248 0.000 1.015 297 T CB 1.752 70.443 68.868 -0.295 0.000 1.028 297 T HN 0.019 nan 8.240 nan 0.000 0.523 298 A N 0.355 123.069 122.820 -0.177 0.000 1.978 298 A HA -0.072 4.244 4.320 -0.006 0.000 0.220 298 A C 2.213 179.698 177.584 -0.165 0.000 1.170 298 A CA 1.899 53.853 52.037 -0.138 0.000 0.636 298 A CB -1.149 17.799 19.000 -0.087 0.000 0.810 298 A HN 0.938 nan 8.150 nan 0.000 0.448 299 E N -0.252 119.806 120.200 -0.236 0.000 2.153 299 E HA -0.047 4.299 4.350 -0.006 0.000 0.194 299 E C 2.001 178.401 176.600 -0.334 0.000 0.988 299 E CA 1.217 57.479 56.400 -0.230 0.000 0.811 299 E CB -0.575 29.001 29.700 -0.206 0.000 0.746 299 E HN 0.490 nan 8.360 nan 0.000 0.466 300 G N -0.185 108.267 108.800 -0.579 0.000 2.403 300 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.216 300 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.216 300 G C 1.575 176.374 174.900 -0.167 0.000 1.154 300 G CA 0.673 45.537 45.100 -0.392 0.000 0.784 300 G HN 0.230 nan 8.290 nan 0.000 0.538 301 Q N 0.801 120.503 119.800 -0.163 0.000 2.181 301 Q HA -0.044 4.293 4.340 -0.006 0.000 0.205 301 Q C 2.376 178.326 176.000 -0.083 0.000 0.980 301 Q CA 1.550 57.287 55.803 -0.110 0.000 0.862 301 Q CB -0.244 28.436 28.738 -0.096 0.000 0.905 301 Q HN 0.499 nan 8.270 nan 0.000 0.429 302 K N -0.484 119.876 120.400 -0.067 0.000 2.057 302 K HA -0.105 4.212 4.320 -0.006 0.000 0.207 302 K C 2.050 178.636 176.600 -0.024 0.000 1.049 302 K CA 1.386 57.654 56.287 -0.033 0.000 0.931 302 K CB -0.206 32.292 32.500 -0.004 0.000 0.714 302 K HN 0.244 nan 8.250 nan 0.000 0.440 303 L N 0.563 121.787 121.223 0.002 0.000 2.046 303 L HA -0.190 4.147 4.340 -0.006 0.000 0.208 303 L C 2.525 179.367 176.870 -0.047 0.000 1.077 303 L CA 1.296 56.148 54.840 0.020 0.000 0.747 303 L CB -0.415 41.700 42.059 0.093 0.000 0.896 303 L HN 0.176 nan 8.230 nan 0.000 0.432 304 R N 0.044 120.490 120.500 -0.089 0.000 2.070 304 R HA -0.164 4.173 4.340 -0.006 0.000 0.233 304 R C 1.976 178.190 176.300 -0.143 0.000 1.137 304 R CA 1.701 57.707 56.100 -0.155 0.000 0.945 304 R CB -0.490 29.698 30.300 -0.187 0.000 0.845 304 R HN 0.348 nan 8.270 nan 0.000 0.430 305 D N 0.668 121.002 120.400 -0.109 0.000 2.133 305 D HA -0.178 4.459 4.640 -0.006 0.000 0.195 305 D C 1.813 178.035 176.300 -0.129 0.000 0.997 305 D CA 1.708 55.650 54.000 -0.097 0.000 0.840 305 D CB -0.341 40.416 40.800 -0.071 0.000 0.947 305 D HN 0.286 nan 8.370 nan 0.000 0.452 306 A N 0.679 123.410 122.820 -0.149 0.000 1.902 306 A HA -0.237 4.079 4.320 -0.006 0.000 0.217 306 A C 2.149 179.509 177.584 -0.373 0.000 1.181 306 A CA 1.830 53.696 52.037 -0.285 0.000 0.623 306 A CB -0.689 18.196 19.000 -0.192 0.000 0.818 306 A HN 0.270 nan 8.150 nan 0.000 0.443 307 Q N -0.976 118.726 119.800 -0.164 0.000 2.002 307 Q HA -0.259 4.077 4.340 -0.006 0.000 0.204 307 Q C 2.225 178.204 176.000 -0.035 0.000 0.988 307 Q CA 1.783 57.549 55.803 -0.061 0.000 0.843 307 Q CB -0.233 28.462 28.738 -0.070 0.000 0.908 307 Q HN 0.620 nan 8.270 nan 0.000 0.420 308 Q N 0.145 119.904 119.800 -0.069 0.000 2.077 308 Q HA -0.231 4.105 4.340 -0.006 0.000 0.206 308 Q C 2.031 178.038 176.000 0.011 0.000 0.989 308 Q CA 1.891 57.690 55.803 -0.008 0.000 0.853 308 Q CB -0.489 28.231 28.738 -0.029 0.000 0.907 308 Q HN 0.433 nan 8.270 nan 0.000 0.418 309 M N 0.012 119.576 119.600 -0.060 0.000 2.065 309 M HA -0.199 4.277 4.480 -0.006 0.000 0.259 309 M C 1.783 178.124 176.300 0.069 0.000 1.069 309 M CA 1.927 57.205 55.300 -0.038 0.000 1.110 309 M CB -0.491 32.032 32.600 -0.128 0.000 1.328 309 M HN 0.318 nan 8.290 nan 0.000 0.405 310 H N -0.714 118.405 119.070 0.082 0.000 2.387 310 H HA -0.014 4.538 4.556 -0.006 0.000 0.299 310 H C 2.005 177.401 175.328 0.113 0.000 1.090 310 H CA 0.855 56.968 56.048 0.109 0.000 1.332 310 H CB -0.240 29.607 29.762 0.143 0.000 1.386 310 H HN 0.593 nan 8.280 nan 0.000 0.516 311 A N 1.791 124.746 122.820 0.224 0.000 1.877 311 A HA -0.193 4.123 4.320 -0.006 0.000 0.216 311 A C 2.126 179.782 177.584 0.121 0.000 1.186 311 A CA 1.544 53.688 52.037 0.177 0.000 0.620 311 A CB -0.231 18.881 19.000 0.187 0.000 0.822 311 A HN 0.310 nan 8.150 nan 0.000 0.443 312 K N -0.315 120.148 120.400 0.106 0.000 2.063 312 K HA -0.101 4.216 4.320 -0.006 0.000 0.208 312 K C 1.926 178.561 176.600 0.058 0.000 1.048 312 K CA 1.501 57.831 56.287 0.073 0.000 0.928 312 K CB -0.620 31.917 32.500 0.062 0.000 0.713 312 K HN 0.330 nan 8.250 nan 0.000 0.442 313 V N 1.969 121.933 119.914 0.084 0.000 2.295 313 V HA -0.236 3.880 4.120 -0.006 0.000 0.246 313 V C 2.320 178.426 176.094 0.021 0.000 1.049 313 V CA 1.404 63.743 62.300 0.064 0.000 1.024 313 V CB -0.465 31.421 31.823 0.104 0.000 0.648 313 V HN 0.209 nan 8.190 nan 0.000 0.447 314 L N 0.253 121.494 121.223 0.030 0.000 2.012 314 L HA -0.187 4.149 4.340 -0.006 0.000 0.210 314 L C 2.418 179.226 176.870 -0.104 0.000 1.073 314 L CA 1.994 56.797 54.840 -0.061 0.000 0.748 314 L CB -0.785 41.243 42.059 -0.052 0.000 0.891 314 L HN 0.238 nan 8.230 nan 0.000 0.431 315 K N -1.198 119.172 120.400 -0.049 0.000 2.057 315 K HA -0.188 4.128 4.320 -0.006 0.000 0.207 315 K C 2.084 178.644 176.600 -0.066 0.000 1.049 315 K CA 1.947 58.200 56.287 -0.058 0.000 0.931 315 K CB -0.295 32.197 32.500 -0.013 0.000 0.714 315 K HN 0.369 nan 8.250 nan 0.000 0.440 316 M N 0.422 119.997 119.600 -0.042 0.000 2.080 316 M HA -0.168 4.308 4.480 -0.006 0.000 0.260 316 M C 2.134 178.393 176.300 -0.068 0.000 1.068 316 M CA 1.504 56.779 55.300 -0.041 0.000 1.109 316 M CB -0.197 32.392 32.600 -0.018 0.000 1.342 316 M HN 0.032 nan 8.290 nan 0.000 0.405 317 R N 0.466 120.915 120.500 -0.084 0.000 2.115 317 R HA -0.010 4.327 4.340 -0.006 0.000 0.230 317 R C 2.044 178.246 176.300 -0.164 0.000 1.111 317 R CA 1.188 57.222 56.100 -0.111 0.000 0.976 317 R CB -0.979 29.253 30.300 -0.113 0.000 0.870 317 R HN 0.455 nan 8.270 nan 0.000 0.445 318 L N 0.608 121.712 121.223 -0.198 0.000 2.072 318 L HA -0.101 4.235 4.340 -0.006 0.000 0.205 318 L C 2.400 179.148 176.870 -0.203 0.000 1.079 318 L CA 1.232 55.921 54.840 -0.251 0.000 0.752 318 L CB -0.348 41.537 42.059 -0.290 0.000 0.906 318 L HN 0.110 nan 8.230 nan 0.000 0.436 319 K N 0.327 120.642 120.400 -0.142 0.000 2.147 319 K HA -0.112 4.204 4.320 -0.006 0.000 0.205 319 K C 1.961 178.501 176.600 -0.099 0.000 1.049 319 K CA 1.273 57.496 56.287 -0.107 0.000 0.936 319 K CB -0.193 32.264 32.500 -0.073 0.000 0.722 319 K HN 0.250 nan 8.250 nan 0.000 0.446 320 A N 0.680 123.441 122.820 -0.098 0.000 2.248 320 A HA -0.026 4.291 4.320 -0.006 0.000 0.210 320 A C 1.640 179.165 177.584 -0.098 0.000 1.174 320 A CA 0.897 52.886 52.037 -0.081 0.000 0.750 320 A CB -0.230 18.729 19.000 -0.068 0.000 0.780 320 A HN 0.192 nan 8.150 nan 0.000 0.478 321 L N -2.440 118.694 121.223 -0.148 0.000 2.817 321 L HA 0.311 4.647 4.340 -0.006 0.000 0.248 321 L C 1.300 178.052 176.870 -0.196 0.000 1.133 321 L CA 0.559 55.286 54.840 -0.188 0.000 0.935 321 L CB 0.575 42.453 42.059 -0.301 0.000 1.266 321 L HN 0.500 nan 8.230 nan 0.000 0.535 322 G N 0.586 109.294 108.800 -0.153 0.000 2.167 322 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.194 322 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.194 322 G C -0.177 174.668 174.900 -0.091 0.000 1.027 322 G CA -0.364 44.682 45.100 -0.091 0.000 0.717 322 G HN 0.035 nan 8.290 nan 0.000 0.501 323 M N 0.447 119.956 119.600 -0.152 0.000 2.464 323 M HA 0.419 4.895 4.480 -0.006 0.000 0.308 323 M C -2.298 173.943 176.300 -0.098 0.000 1.127 323 M CA -2.288 52.859 55.300 -0.256 0.000 0.913 323 M CB 1.881 34.272 32.600 -0.350 0.000 1.689 323 M HN -0.015 nan 8.290 nan 0.000 0.445 324 P HA 0.227 nan 4.420 nan 0.000 0.230 324 P C -0.516 176.778 177.300 -0.010 0.000 1.791 324 P CA 0.064 63.175 63.100 0.017 0.000 1.020 324 P CB -0.620 31.132 31.700 0.086 0.000 1.977 325 I N 2.022 122.566 120.570 -0.043 0.000 2.321 325 I HA 0.329 4.495 4.170 -0.006 0.000 0.291 325 I C -0.318 175.768 176.117 -0.051 0.000 0.998 325 I CA -1.534 59.739 61.300 -0.045 0.000 1.227 325 I CB 0.774 38.729 38.000 -0.075 0.000 1.368 325 I HN -0.070 nan 8.210 nan 0.000 0.466 326 I N 6.012 126.553 120.570 -0.048 0.000 2.342 326 I HA 0.370 4.537 4.170 -0.006 0.000 0.291 326 I C -0.524 175.504 176.117 -0.149 0.000 1.010 326 I CA -0.399 60.834 61.300 -0.111 0.000 1.308 326 I CB 0.946 38.889 38.000 -0.095 0.000 1.400 326 I HN 0.481 nan 8.210 nan 0.000 0.488 327 D N 4.582 124.852 120.400 -0.217 0.000 2.441 327 D HA 0.275 4.911 4.640 -0.006 0.000 0.231 327 D C 0.017 176.200 176.300 -0.194 0.000 1.073 327 D CA -0.401 53.517 54.000 -0.137 0.000 0.850 327 D CB 0.624 41.388 40.800 -0.060 0.000 1.062 327 D HN 0.532 nan 8.370 nan 0.000 0.524 328 H N 1.834 120.960 119.070 0.093 0.000 2.505 328 H HA 0.337 4.889 4.556 -0.007 0.000 0.289 328 H C 1.413 176.908 175.328 0.278 0.000 1.052 328 H CA 0.288 56.429 56.048 0.156 0.000 1.156 328 H CB 0.924 30.767 29.762 0.135 0.000 1.507 328 H HN 0.623 nan 8.280 nan 0.000 0.548 329 G N 1.099 110.080 108.800 0.302 0.000 2.143 329 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.248 329 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.248 329 G C 0.520 175.731 174.900 0.518 0.000 0.991 329 G CA 0.509 45.816 45.100 0.346 0.000 0.689 329 G HN 0.578 nan 8.290 nan 0.000 0.522 330 S N -1.113 114.820 115.700 0.388 0.000 2.768 330 S HA 0.652 5.119 4.470 -0.006 0.000 0.300 330 S C 1.394 176.140 174.600 0.243 0.000 1.122 330 S CA 0.253 58.660 58.200 0.344 0.000 0.995 330 S CB 0.926 64.045 63.200 -0.135 0.000 1.195 330 S HN 0.881 nan 8.310 nan 0.000 0.547 331 H N -0.348 118.839 119.070 0.195 0.000 2.551 331 H HA 0.343 4.895 4.556 -0.006 0.000 0.266 331 H C 0.185 175.576 175.328 0.105 0.000 0.977 331 H CA -0.073 56.041 56.048 0.109 0.000 1.163 331 H CB -0.480 29.288 29.762 0.010 0.000 1.381 331 H HN 0.433 nan 8.280 nan 0.000 0.581 332 I N 2.074 122.415 120.570 -0.382 0.000 2.395 332 I HA 0.096 4.262 4.170 -0.006 0.000 0.289 332 I C -0.339 175.768 176.117 -0.017 0.000 1.023 332 I CA -0.691 60.483 61.300 -0.210 0.000 1.350 332 I CB 2.014 39.830 38.000 -0.306 0.000 1.409 332 I HN -0.133 nan 8.210 nan 0.000 0.507 333 V N 8.029 127.988 119.914 0.076 0.000 2.289 333 V HA 0.307 4.423 4.120 -0.006 0.000 0.272 333 V C -2.389 173.792 176.094 0.145 0.000 1.026 333 V CA -1.506 60.856 62.300 0.103 0.000 0.807 333 V CB 0.887 32.777 31.823 0.112 0.000 1.044 333 V HN 0.561 nan 8.190 nan 0.000 0.443 334 P HA 0.400 nan 4.420 nan 0.000 0.296 334 P C -0.742 176.600 177.300 0.070 0.000 1.306 334 P CA -0.441 62.699 63.100 0.066 0.000 0.818 334 P CB 1.981 33.701 31.700 0.033 0.000 0.969 335 V N 4.693 124.659 119.914 0.087 0.000 2.313 335 V HA 0.169 4.285 4.120 -0.006 0.000 0.278 335 V C 0.303 176.426 176.094 0.049 0.000 1.017 335 V CA -0.790 61.551 62.300 0.070 0.000 0.823 335 V CB 1.714 33.604 31.823 0.113 0.000 1.010 335 V HN 0.266 nan 8.190 nan 0.000 0.443 336 V N 6.401 126.343 119.914 0.046 0.000 2.455 336 V HA 0.240 4.356 4.120 -0.006 0.000 0.273 336 V C 1.004 177.142 176.094 0.072 0.000 1.045 336 V CA -0.038 62.291 62.300 0.048 0.000 0.976 336 V CB 1.205 33.053 31.823 0.042 0.000 0.993 336 V HN 0.669 nan 8.190 nan 0.000 0.475 337 I N 2.963 123.573 120.570 0.068 0.000 2.927 337 I HA 0.238 4.405 4.170 -0.006 0.000 0.268 337 I C 2.013 178.188 176.117 0.097 0.000 1.153 337 I CA 1.403 62.759 61.300 0.094 0.000 1.459 337 I CB -0.981 37.052 38.000 0.055 0.000 1.149 337 I HN 0.915 nan 8.210 nan 0.000 0.443 338 G N 1.720 110.562 108.800 0.070 0.000 2.176 338 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.253 338 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.253 338 G C 0.023 174.960 174.900 0.061 0.000 0.979 338 G CA 0.576 45.712 45.100 0.060 0.000 0.641 338 G HN 0.494 nan 8.290 nan 0.000 0.530 339 D N -0.890 119.558 120.400 0.079 0.000 2.855 339 D HA 0.570 5.206 4.640 -0.006 0.000 0.241 339 D C -0.744 175.608 176.300 0.087 0.000 1.277 339 D CA -1.403 52.646 54.000 0.082 0.000 0.918 339 D CB 1.938 42.798 40.800 0.101 0.000 1.462 339 D HN -0.069 nan 8.370 nan 0.000 0.559 340 P HA -0.159 nan 4.420 nan 0.000 0.215 340 P C 1.352 178.702 177.300 0.084 0.000 1.153 340 P CA 0.707 63.853 63.100 0.076 0.000 0.853 340 P CB 0.316 32.064 31.700 0.080 0.000 0.788 341 V N -0.168 119.803 119.914 0.095 0.000 2.323 341 V HA -0.207 3.909 4.120 -0.006 0.000 0.244 341 V C 2.733 178.908 176.094 0.135 0.000 1.041 341 V CA 2.090 64.452 62.300 0.105 0.000 1.025 341 V CB -1.796 30.083 31.823 0.092 0.000 0.656 341 V HN 0.125 nan 8.190 nan 0.000 0.451 342 H N 0.928 120.016 119.070 0.031 0.000 2.421 342 H HA -0.122 4.430 4.556 -0.006 0.000 0.298 342 H C 2.306 177.655 175.328 0.036 0.000 1.087 342 H CA 2.086 58.149 56.048 0.025 0.000 1.330 342 H CB -0.415 29.353 29.762 0.010 0.000 1.388 342 H HN 0.397 nan 8.280 nan 0.000 0.526 343 T N 0.129 114.690 114.554 0.011 0.000 2.708 343 T HA -0.163 4.183 4.350 -0.006 0.000 0.266 343 T C 1.981 176.662 174.700 -0.030 0.000 1.037 343 T CA 1.633 63.710 62.100 -0.038 0.000 1.146 343 T CB -0.091 68.779 68.868 0.004 0.000 0.865 343 T HN 0.330 nan 8.240 nan 0.000 0.435 344 K N 0.931 121.341 120.400 0.018 0.000 2.097 344 K HA 0.001 4.317 4.320 -0.006 0.000 0.205 344 K C 2.552 179.170 176.600 0.031 0.000 1.050 344 K CA 1.057 57.365 56.287 0.034 0.000 0.938 344 K CB -0.305 32.235 32.500 0.066 0.000 0.718 344 K HN 0.284 nan 8.250 nan 0.000 0.442 345 A N 0.629 123.470 122.820 0.035 0.000 1.883 345 A HA -0.138 4.178 4.320 -0.006 0.000 0.217 345 A C 2.220 179.804 177.584 -0.001 0.000 1.186 345 A CA 1.762 53.825 52.037 0.044 0.000 0.624 345 A CB -0.692 18.375 19.000 0.111 0.000 0.822 345 A HN 0.172 nan 8.150 nan 0.000 0.444 346 V N -0.560 119.301 119.914 -0.088 0.000 2.358 346 V HA -0.189 3.927 4.120 -0.006 0.000 0.246 346 V C 2.810 178.894 176.094 -0.016 0.000 1.047 346 V CA 2.234 64.491 62.300 -0.072 0.000 1.035 346 V CB -0.656 31.089 31.823 -0.129 0.000 0.658 346 V HN 0.674 nan 8.190 nan 0.000 0.452 347 S N -0.217 115.467 115.700 -0.026 0.000 2.356 347 S HA -0.245 4.222 4.470 -0.006 0.000 0.223 347 S C 1.779 176.387 174.600 0.014 0.000 1.032 347 S CA 1.935 60.125 58.200 -0.015 0.000 1.005 347 S CB -0.448 62.739 63.200 -0.021 0.000 0.867 347 S HN 0.643 nan 8.310 nan 0.000 0.449 348 D N 0.997 121.414 120.400 0.028 0.000 2.104 348 D HA -0.103 4.533 4.640 -0.006 0.000 0.194 348 D C 2.000 178.341 176.300 0.068 0.000 0.994 348 D CA 1.323 55.348 54.000 0.042 0.000 0.830 348 D CB -0.379 40.463 40.800 0.069 0.000 0.959 348 D HN 0.452 nan 8.370 nan 0.000 0.452 349 M N -0.201 119.453 119.600 0.090 0.000 2.117 349 M HA -0.097 4.380 4.480 -0.006 0.000 0.262 349 M C 2.245 178.678 176.300 0.221 0.000 1.065 349 M CA 0.894 56.284 55.300 0.149 0.000 1.114 349 M CB -0.099 32.590 32.600 0.149 0.000 1.361 349 M HN 0.007 nan 8.290 nan 0.000 0.408 350 L N -0.319 120.996 121.223 0.153 0.000 2.083 350 L HA -0.225 4.111 4.340 -0.006 0.000 0.209 350 L C 2.388 179.373 176.870 0.192 0.000 1.083 350 L CA 0.950 55.897 54.840 0.177 0.000 0.752 350 L CB -0.524 41.574 42.059 0.065 0.000 0.899 350 L HN 0.360 nan 8.230 nan 0.000 0.433 351 L N -0.421 120.843 121.223 0.068 0.000 1.961 351 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 351 L C 2.887 179.764 176.870 0.013 0.000 1.072 351 L CA 2.159 56.955 54.840 -0.074 0.000 0.749 351 L CB -0.286 41.559 42.059 -0.356 0.000 0.889 351 L HN 0.440 nan 8.230 nan 0.000 0.432 352 S N -1.606 114.140 115.700 0.077 0.000 2.406 352 S HA -0.137 4.330 4.470 -0.006 0.000 0.228 352 S C 1.363 176.051 174.600 0.147 0.000 1.020 352 S CA 1.138 59.468 58.200 0.216 0.000 0.965 352 S CB -0.241 63.116 63.200 0.261 0.000 0.798 352 S HN 0.438 nan 8.310 nan 0.000 0.488 353 D N -0.333 120.127 120.400 0.101 0.000 2.327 353 D HA 0.168 4.805 4.640 -0.006 0.000 0.205 353 D C 0.467 176.532 176.300 -0.392 0.000 0.989 353 D CA 0.693 54.606 54.000 -0.145 0.000 0.873 353 D CB -0.001 40.667 40.800 -0.219 0.000 0.955 353 D HN 0.586 nan 8.370 nan 0.000 0.515 354 Y N -0.744 119.617 120.300 0.101 0.000 2.499 354 Y HA 0.327 4.874 4.550 -0.006 0.000 0.253 354 Y C 1.485 177.465 175.900 0.134 0.000 1.105 354 Y CA -0.138 58.027 58.100 0.107 0.000 1.240 354 Y CB 0.856 39.367 38.460 0.085 0.000 1.289 354 Y HN -0.065 nan 8.280 nan 0.000 0.534 355 G N 1.358 110.305 108.800 0.245 0.000 2.273 355 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.280 355 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.280 355 G C -0.509 174.552 174.900 0.269 0.000 1.047 355 G CA 0.397 45.636 45.100 0.231 0.000 0.869 355 G HN 0.143 nan 8.290 nan 0.000 0.502 356 V N 0.914 120.987 119.914 0.264 0.000 2.334 356 V HA 0.466 4.582 4.120 -0.006 0.000 0.281 356 V C -0.182 176.068 176.094 0.261 0.000 1.016 356 V CA -1.143 61.341 62.300 0.307 0.000 0.832 356 V CB 1.373 33.322 31.823 0.210 0.000 0.999 356 V HN 0.378 nan 8.190 nan 0.000 0.439 357 Y N 5.811 126.197 120.300 0.143 0.000 2.385 357 Y HA 0.658 5.204 4.550 -0.006 0.000 0.341 357 Y C -0.452 175.462 175.900 0.023 0.000 0.965 357 Y CA -1.193 56.907 58.100 0.001 0.000 1.180 357 Y CB 1.575 39.993 38.460 -0.070 0.000 1.139 357 Y HN 0.369 nan 8.280 nan 0.000 0.502 358 V N 7.987 127.699 119.914 -0.337 0.000 2.501 358 V HA 0.312 4.428 4.120 -0.006 0.000 0.277 358 V C -0.824 175.022 176.094 -0.413 0.000 1.004 358 V CA -0.576 61.389 62.300 -0.557 0.000 0.862 358 V CB 1.097 32.480 31.823 -0.733 0.000 1.035 358 V HN 0.825 nan 8.190 nan 0.000 0.448 359 Q N 8.582 128.103 119.800 -0.465 0.000 2.315 359 Q HA 0.263 4.599 4.340 -0.006 0.000 0.289 359 Q C -2.328 173.602 176.000 -0.117 0.000 1.044 359 Q CA -0.597 55.133 55.803 -0.121 0.000 0.920 359 Q CB 1.013 29.712 28.738 -0.065 0.000 1.214 359 Q HN 0.569 nan 8.270 nan 0.000 0.392 360 P HA 0.137 nan 4.420 nan 0.000 0.282 360 P C -1.013 176.276 177.300 -0.018 0.000 1.262 360 P CA 0.162 63.239 63.100 -0.039 0.000 0.773 360 P CB 0.515 32.214 31.700 -0.002 0.000 0.879 361 I N 4.406 124.956 120.570 -0.032 0.000 2.321 361 I HA 0.299 4.466 4.170 -0.006 0.000 0.291 361 I C 0.782 176.907 176.117 0.014 0.000 0.998 361 I CA -0.289 61.002 61.300 -0.015 0.000 1.227 361 I CB 0.865 38.843 38.000 -0.037 0.000 1.368 361 I HN 0.391 nan 8.210 nan 0.000 0.466 362 N N 5.692 124.411 118.700 0.031 0.000 3.091 362 N HA 0.400 5.136 4.740 -0.006 0.000 0.329 362 N C -0.774 174.791 175.510 0.091 0.000 1.430 362 N CA -0.896 52.197 53.050 0.072 0.000 0.755 362 N CB 0.321 38.858 38.487 0.083 0.000 1.626 362 N HN 0.267 nan 8.380 nan 0.000 0.614 363 F N 1.087 121.037 119.950 -0.000 0.000 2.529 363 F HA 0.304 4.829 4.527 -0.002 0.000 0.365 363 F C -1.487 174.311 175.800 -0.003 0.000 1.102 363 F CA -1.460 56.538 58.000 -0.004 0.000 1.271 363 F CB 0.759 39.757 39.000 -0.003 0.000 1.120 363 F HN 0.431 nan 8.300 nan 0.000 0.579 364 P HA 0.076 nan 4.420 nan 0.000 0.261 364 P C 0.713 177.667 177.300 -0.575 0.000 1.352 364 P CA 0.423 62.688 63.100 -1.392 0.000 0.891 364 P CB 0.065 31.013 31.700 -1.253 0.000 1.383 365 T N -0.775 113.620 114.554 -0.265 0.000 2.904 365 T HA 0.041 4.387 4.350 -0.006 0.000 0.267 365 T C 1.063 175.719 174.700 -0.074 0.000 1.059 365 T CA 0.956 62.978 62.100 -0.131 0.000 1.137 365 T CB -0.238 68.595 68.868 -0.058 0.000 0.879 365 T HN 0.079 nan 8.240 nan 0.000 0.467 366 V N -2.167 117.734 119.914 -0.021 0.000 2.962 366 V HA 0.623 4.739 4.120 -0.006 0.000 0.313 366 V C -3.251 172.942 176.094 0.165 0.000 1.099 366 V CA -3.502 58.820 62.300 0.038 0.000 0.971 366 V CB 1.773 33.615 31.823 0.030 0.000 1.028 366 V HN -0.230 nan 8.190 nan 0.000 0.430 367 P HA 0.183 nan 4.420 nan 0.000 0.265 367 P C -0.274 177.114 177.300 0.147 0.000 1.187 367 P CA 0.135 63.353 63.100 0.197 0.000 0.766 367 P CB 0.261 32.005 31.700 0.074 0.000 0.820 368 R N 2.102 122.644 120.500 0.071 0.000 2.638 368 R HA 0.225 4.561 4.340 -0.006 0.000 0.268 368 R C 1.525 177.823 176.300 -0.003 0.000 1.006 368 R CA 1.311 57.402 56.100 -0.015 0.000 1.088 368 R CB -0.620 29.575 30.300 -0.175 0.000 0.950 368 R HN 0.879 nan 8.270 nan 0.000 0.419 369 G N 0.858 109.666 108.800 0.013 0.000 2.176 369 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.253 369 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.253 369 G C 0.588 175.504 174.900 0.027 0.000 0.979 369 G CA 0.636 45.745 45.100 0.014 0.000 0.641 369 G HN 0.710 nan 8.290 nan 0.000 0.530 370 T N -1.272 113.304 114.554 0.036 0.000 3.252 370 T HA 0.541 4.887 4.350 -0.006 0.000 0.286 370 T C 0.259 174.982 174.700 0.039 0.000 1.013 370 T CA 0.466 62.587 62.100 0.035 0.000 0.914 370 T CB 0.612 69.495 68.868 0.026 0.000 1.131 370 T HN 0.284 nan 8.240 nan 0.000 0.529 371 E N 2.705 122.933 120.200 0.048 0.000 2.413 371 E HA 0.417 4.764 4.350 -0.006 0.000 0.263 371 E C 0.528 177.144 176.600 0.028 0.000 1.015 371 E CA 0.036 56.463 56.400 0.044 0.000 0.916 371 E CB 0.496 30.229 29.700 0.055 0.000 0.947 371 E HN 0.710 nan 8.360 nan 0.000 0.440 372 R N 1.649 122.153 120.500 0.006 0.000 2.752 372 R HA 0.484 4.821 4.340 -0.006 0.000 0.271 372 R C -1.324 174.940 176.300 -0.059 0.000 1.026 372 R CA -0.897 55.196 56.100 -0.011 0.000 0.901 372 R CB 0.714 31.012 30.300 -0.004 0.000 1.243 372 R HN 0.367 nan 8.270 nan 0.000 0.463 373 L N 1.262 122.433 121.223 -0.087 0.000 2.334 373 L HA 0.555 4.891 4.340 -0.006 0.000 0.277 373 L C 0.174 176.909 176.870 -0.226 0.000 1.075 373 L CA -0.761 53.941 54.840 -0.230 0.000 0.804 373 L CB 1.312 43.210 42.059 -0.269 0.000 1.174 373 L HN 0.612 nan 8.230 nan 0.000 0.438 374 R N 3.089 123.388 120.500 -0.334 0.000 2.472 374 R HA 0.385 4.721 4.340 -0.006 0.000 0.294 374 R C -1.491 174.694 176.300 -0.192 0.000 1.243 374 R CA -0.511 55.487 56.100 -0.171 0.000 1.023 374 R CB 0.637 30.876 30.300 -0.102 0.000 1.157 374 R HN 0.323 nan 8.270 nan 0.000 0.530 375 F N 1.610 121.557 119.950 -0.006 0.000 2.399 375 F HA 0.243 4.766 4.527 -0.006 0.000 0.342 375 F C 1.131 177.011 175.800 0.133 0.000 1.106 375 F CA -0.100 57.939 58.000 0.066 0.000 1.196 375 F CB 1.946 40.951 39.000 0.009 0.000 1.163 375 F HN 0.356 nan 8.300 nan 0.000 0.547 376 T N 0.978 115.763 114.554 0.385 0.000 3.410 376 T HA 0.311 4.657 4.350 -0.006 0.000 0.328 376 T C -2.866 172.015 174.700 0.302 0.000 1.567 376 T CA -2.072 60.250 62.100 0.370 0.000 1.626 376 T CB 0.141 69.226 68.868 0.362 0.000 0.939 376 T HN 0.179 nan 8.240 nan 0.000 0.656 377 P HA 0.227 nan 4.420 nan 0.000 0.268 377 P C 0.038 177.551 177.300 0.355 0.000 1.204 377 P CA 0.206 63.409 63.100 0.172 0.000 0.768 377 P CB 1.005 32.888 31.700 0.306 0.000 0.842 378 S N 2.751 118.770 115.700 0.531 0.000 2.715 378 S HA 0.578 5.045 4.470 -0.006 0.000 0.307 378 S C -2.002 172.819 174.600 0.369 0.000 1.119 378 S CA -1.731 56.695 58.200 0.377 0.000 0.937 378 S CB 1.271 64.641 63.200 0.283 0.000 1.150 378 S HN 0.106 nan 8.310 nan 0.000 0.521 379 P HA -0.109 nan 4.420 nan 0.000 0.217 379 P C 1.556 178.992 177.300 0.227 0.000 1.148 379 P CA 1.550 64.791 63.100 0.235 0.000 0.834 379 P CB -0.450 31.328 31.700 0.130 0.000 0.783 380 V N -4.749 115.213 119.914 0.082 0.000 3.623 380 V HA 0.046 4.163 4.120 -0.006 0.000 0.271 380 V C 0.666 176.630 176.094 -0.216 0.000 1.248 380 V CA 0.484 62.753 62.300 -0.051 0.000 1.156 380 V CB -2.032 29.752 31.823 -0.065 0.000 0.870 380 V HN 0.075 nan 8.190 nan 0.000 0.453 381 H N 2.960 121.973 119.070 -0.095 0.000 2.982 381 H HA 0.373 4.925 4.556 -0.006 0.000 0.261 381 H C 0.208 175.317 175.328 -0.365 0.000 1.603 381 H CA -0.175 55.719 56.048 -0.256 0.000 1.398 381 H CB -0.230 29.316 29.762 -0.361 0.000 1.693 381 H HN 0.745 nan 8.280 nan 0.000 0.535 382 D N 0.952 121.256 120.400 -0.159 0.000 2.363 382 D HA -0.090 4.547 4.640 -0.006 0.000 0.240 382 D C 1.251 177.468 176.300 -0.140 0.000 1.236 382 D CA -0.575 53.313 54.000 -0.186 0.000 0.927 382 D CB 0.983 41.760 40.800 -0.037 0.000 1.150 382 D HN 0.112 nan 8.370 nan 0.000 0.458 383 L N 0.052 121.223 121.223 -0.086 0.000 2.127 383 L HA -0.184 4.152 4.340 -0.006 0.000 0.211 383 L C 2.062 178.948 176.870 0.026 0.000 1.089 383 L CA 1.776 56.607 54.840 -0.014 0.000 0.757 383 L CB -1.366 40.711 42.059 0.030 0.000 0.899 383 L HN 0.595 nan 8.230 nan 0.000 0.434 384 K N -0.517 119.903 120.400 0.034 0.000 2.097 384 K HA -0.141 4.176 4.320 -0.006 0.000 0.205 384 K C 2.013 178.673 176.600 0.100 0.000 1.050 384 K CA 0.645 56.965 56.287 0.053 0.000 0.938 384 K CB -0.154 32.375 32.500 0.048 0.000 0.718 384 K HN 0.375 nan 8.250 nan 0.000 0.442 385 Q N 1.065 120.945 119.800 0.132 0.000 2.096 385 Q HA -0.114 4.223 4.340 -0.006 0.000 0.204 385 Q C 2.313 178.543 176.000 0.384 0.000 0.982 385 Q CA 1.326 57.291 55.803 0.270 0.000 0.850 385 Q CB -0.309 28.578 28.738 0.248 0.000 0.901 385 Q HN 0.424 nan 8.270 nan 0.000 0.422 386 I N 0.958 121.689 120.570 0.269 0.000 2.179 386 I HA -0.276 3.890 4.170 -0.006 0.000 0.242 386 I C 1.921 178.054 176.117 0.027 0.000 1.088 386 I CA 1.194 62.589 61.300 0.159 0.000 1.357 386 I CB -0.369 37.686 38.000 0.092 0.000 1.051 386 I HN 0.100 nan 8.210 nan 0.000 0.409 387 D N 1.083 121.509 120.400 0.043 0.000 2.126 387 D HA -0.189 4.448 4.640 -0.006 0.000 0.190 387 D C 2.162 178.492 176.300 0.049 0.000 1.001 387 D CA 1.822 55.837 54.000 0.025 0.000 0.841 387 D CB -0.562 40.253 40.800 0.024 0.000 0.949 387 D HN 0.378 nan 8.370 nan 0.000 0.446 388 G N 0.324 109.179 108.800 0.092 0.000 2.446 388 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.217 388 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.217 388 G C 1.549 176.495 174.900 0.078 0.000 1.168 388 G CA 1.011 46.191 45.100 0.134 0.000 0.771 388 G HN 0.292 nan 8.290 nan 0.000 0.551 389 L N 1.413 122.621 121.223 -0.024 0.000 1.955 389 L HA -0.108 4.228 4.340 -0.006 0.000 0.213 389 L C 3.102 179.780 176.870 -0.319 0.000 1.072 389 L CA 2.632 57.289 54.840 -0.305 0.000 0.755 389 L CB -0.971 40.604 42.059 -0.806 0.000 0.888 389 L HN 0.280 nan 8.230 nan 0.000 0.432 390 V N -2.222 117.522 119.914 -0.284 0.000 2.490 390 V HA -0.299 3.818 4.120 -0.006 0.000 0.250 390 V C 2.594 178.588 176.094 -0.167 0.000 1.061 390 V CA 2.157 64.294 62.300 -0.271 0.000 1.064 390 V CB -1.359 30.325 31.823 -0.232 0.000 0.670 390 V HN 0.761 nan 8.190 nan 0.000 0.461 391 H N 0.899 119.883 119.070 -0.144 0.000 2.389 391 H HA -0.022 4.530 4.556 -0.006 0.000 0.299 391 H C 2.270 177.537 175.328 -0.101 0.000 1.081 391 H CA 1.766 57.766 56.048 -0.081 0.000 1.345 391 H CB 0.092 29.845 29.762 -0.015 0.000 1.393 391 H HN 0.554 nan 8.280 nan 0.000 0.520 392 A N 1.438 124.142 122.820 -0.192 0.000 1.877 392 A HA -0.158 4.158 4.320 -0.006 0.000 0.216 392 A C 2.671 179.893 177.584 -0.603 0.000 1.186 392 A CA 1.592 53.332 52.037 -0.494 0.000 0.620 392 A CB -0.620 18.132 19.000 -0.413 0.000 0.822 392 A HN 0.405 nan 8.150 nan 0.000 0.443 393 M N -0.876 118.478 119.600 -0.411 0.000 2.159 393 M HA -0.149 4.327 4.480 -0.006 0.000 0.263 393 M C 1.864 178.015 176.300 -0.249 0.000 1.063 393 M CA 1.874 56.974 55.300 -0.334 0.000 1.110 393 M CB -0.832 31.537 32.600 -0.385 0.000 1.374 393 M HN 0.425 nan 8.290 nan 0.000 0.411 394 D N 1.066 121.308 120.400 -0.263 0.000 2.092 394 D HA -0.116 4.521 4.640 -0.006 0.000 0.193 394 D C 2.077 178.330 176.300 -0.077 0.000 0.994 394 D CA 1.233 55.132 54.000 -0.168 0.000 0.828 394 D CB -0.158 40.535 40.800 -0.178 0.000 0.963 394 D HN 0.242 nan 8.370 nan 0.000 0.450 395 L N -0.226 120.883 121.223 -0.190 0.000 2.081 395 L HA -0.182 4.154 4.340 -0.006 0.000 0.212 395 L C 2.299 179.177 176.870 0.013 0.000 1.080 395 L CA 0.602 55.393 54.840 -0.083 0.000 0.754 395 L CB -0.368 41.658 42.059 -0.056 0.000 0.893 395 L HN 0.174 nan 8.230 nan 0.000 0.433 396 L N -1.653 119.543 121.223 -0.044 0.000 2.610 396 L HA -0.094 4.242 4.340 -0.006 0.000 0.232 396 L C 1.662 178.684 176.870 0.253 0.000 1.149 396 L CA 0.936 55.816 54.840 0.068 0.000 0.872 396 L CB -0.352 41.694 42.059 -0.021 0.000 0.992 396 L HN 0.272 nan 8.230 nan 0.000 0.447 397 W N -0.341 120.910 121.300 -0.082 0.000 3.290 397 W HA 0.438 5.094 4.660 -0.007 0.000 0.287 397 W C 0.442 176.949 176.519 -0.020 0.000 1.288 397 W CA 0.233 57.550 57.345 -0.046 0.000 1.725 397 W CB 0.384 29.809 29.460 -0.059 0.000 1.103 397 W HN 0.211 nan 8.180 nan 0.000 0.670 398 A N 0.000 122.871 122.820 0.086 0.000 2.254 398 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 398 A CA 0.000 52.055 52.037 0.029 0.000 0.836 398 A CB 0.000 19.032 19.000 0.053 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486