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 2pmq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIAEIQLFQH DLPVVNGPYR IASGDVWSLT TTIVKIIAED GTIGWGETCP DATA SEQUENCE VGPTYAEAHA GGALAALEVL ASGLAGAEAL PLPLHTRXDS LLCGHNYAKS DATA SEQUENCE ALDIAVHDLW GKRLGVPVHE LLGGALTDSV SSYYSLGVXE PDEAARQALE DATA SEQUENCE KQREGYSRLQ VKLGARPIEI DIEAIRKVWE AVRGTGIALA ADGNRGWTTR DATA SEQUENCE DALRFSRECP DIPFVXEQPC NSFEDLEAIR PLCHHALYXD EDGTSLNTVI DATA SEQUENCE TAAATSLVDG FGXKVSRIGG LQHXRAFRDF CAARNLPHTC DDAWGGDIVS DATA SEQUENCE AACTHIASTV LPRLXEGAWL AQPYVAEHYD AENGVRIEGG RIRVPQGPGL DATA SEQUENCE GLTIDPERFG PPLFSAE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.565 176.600 -0.058 0.000 0.988 2 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 3 I N 2.355 122.886 120.570 -0.064 0.000 2.517 3 I HA 0.021 4.194 4.170 0.006 0.000 0.285 3 I C 1.078 177.163 176.117 -0.054 0.000 1.106 3 I CA 0.305 61.568 61.300 -0.061 0.000 1.402 3 I CB 1.159 39.120 38.000 -0.066 0.000 1.399 3 I HN 0.890 nan 8.210 nan 0.000 0.535 4 A N 5.518 128.307 122.820 -0.053 0.000 1.942 4 A HA 0.161 4.485 4.320 0.006 0.000 0.209 4 A C 0.735 178.286 177.584 -0.054 0.000 1.214 4 A CA 0.549 52.556 52.037 -0.049 0.000 0.686 4 A CB 0.276 19.249 19.000 -0.046 0.000 0.871 4 A HN 0.757 nan 8.150 nan 0.000 0.460 5 E N -1.070 119.095 120.200 -0.059 0.000 2.366 5 E HA 0.582 4.935 4.350 0.006 0.000 0.278 5 E C -2.155 174.407 176.600 -0.064 0.000 0.923 5 E CA -0.670 55.691 56.400 -0.065 0.000 0.761 5 E CB 1.625 31.284 29.700 -0.069 0.000 1.231 5 E HN 0.158 nan 8.360 nan 0.000 0.443 6 I N 2.510 123.045 120.570 -0.059 0.000 2.466 6 I HA 0.272 4.445 4.170 0.006 0.000 0.289 6 I C -0.662 175.423 176.117 -0.054 0.000 1.026 6 I CA -0.302 60.973 61.300 -0.041 0.000 1.078 6 I CB 1.985 39.981 38.000 -0.007 0.000 1.249 6 I HN 0.398 nan 8.210 nan 0.000 0.429 7 Q N 5.889 125.649 119.800 -0.066 0.000 2.342 7 Q HA 0.773 5.117 4.340 0.006 0.000 0.267 7 Q C -1.357 174.491 176.000 -0.254 0.000 1.038 7 Q CA -0.829 54.858 55.803 -0.195 0.000 0.832 7 Q CB 2.961 31.590 28.738 -0.183 0.000 1.323 7 Q HN 0.494 nan 8.270 nan 0.000 0.448 8 L N 2.375 123.346 121.223 -0.419 0.000 2.346 8 L HA 0.686 5.030 4.340 0.006 0.000 0.274 8 L C -0.946 175.545 176.870 -0.631 0.000 1.007 8 L CA -0.716 53.939 54.840 -0.309 0.000 0.818 8 L CB 0.941 42.954 42.059 -0.078 0.000 1.284 8 L HN 0.562 nan 8.230 nan 0.000 0.424 9 F N -0.429 119.544 119.950 0.040 0.000 2.626 9 F HA 0.558 5.088 4.527 0.005 0.000 0.311 9 F C -0.255 175.535 175.800 -0.016 0.000 1.088 9 F CA -0.763 57.257 58.000 0.033 0.000 0.949 9 F CB 2.010 41.032 39.000 0.036 0.000 1.322 9 F HN 0.351 nan 8.300 nan 0.000 0.461 10 Q N 0.036 119.968 119.800 0.221 0.000 2.433 10 Q HA 0.534 4.877 4.340 0.006 0.000 0.279 10 Q C -1.818 174.311 176.000 0.214 0.000 1.105 10 Q CA -1.161 54.730 55.803 0.147 0.000 0.815 10 Q CB 3.401 32.202 28.738 0.105 0.000 1.403 10 Q HN 0.729 nan 8.270 nan 0.000 0.435 11 H N -0.065 119.038 119.070 0.054 0.000 3.029 11 H HA 0.235 4.793 4.556 0.003 0.000 0.358 11 H C -1.659 173.737 175.328 0.112 0.000 1.129 11 H CA -0.528 55.579 56.048 0.099 0.000 1.230 11 H CB 1.355 31.159 29.762 0.071 0.000 1.827 11 H HN 0.428 nan 8.280 nan 0.000 0.530 12 D N 4.345 124.554 120.400 -0.319 0.000 2.256 12 D HA 0.228 4.871 4.640 0.006 0.000 0.250 12 D C -0.171 176.000 176.300 -0.215 0.000 1.093 12 D CA -0.055 53.830 54.000 -0.193 0.000 0.882 12 D CB 1.412 42.141 40.800 -0.118 0.000 1.185 12 D HN 0.406 nan 8.370 nan 0.000 0.437 13 L N 4.337 125.559 121.223 -0.001 0.000 2.408 13 L HA 0.285 4.629 4.340 0.006 0.000 0.257 13 L C -2.358 174.577 176.870 0.108 0.000 1.053 13 L CA -1.836 53.073 54.840 0.114 0.000 0.922 13 L CB 1.506 43.724 42.059 0.264 0.000 1.261 13 L HN -0.008 nan 8.230 nan 0.000 0.458 14 P HA -0.012 nan 4.420 nan 0.000 0.265 14 P C -0.176 177.230 177.300 0.177 0.000 1.193 14 P CA -0.061 63.114 63.100 0.125 0.000 0.765 14 P CB 0.813 32.581 31.700 0.113 0.000 0.823 15 V N 5.170 125.193 119.914 0.182 0.000 2.405 15 V HA -0.002 4.122 4.120 0.006 0.000 0.264 15 V C 0.601 176.833 176.094 0.231 0.000 1.048 15 V CA -0.307 62.128 62.300 0.225 0.000 0.966 15 V CB 0.638 32.520 31.823 0.100 0.000 1.015 15 V HN 0.278 nan 8.190 nan 0.000 0.477 16 V N 7.346 127.417 119.914 0.262 0.000 2.493 16 V HA 0.038 4.161 4.120 0.006 0.000 0.292 16 V C 1.141 177.371 176.094 0.226 0.000 1.016 16 V CA 0.130 62.551 62.300 0.202 0.000 1.097 16 V CB -0.265 31.642 31.823 0.140 0.000 0.947 16 V HN 1.111 nan 8.190 nan 0.000 0.479 17 N N 2.817 121.617 118.700 0.166 0.000 2.735 17 N HA -0.150 4.594 4.740 0.006 0.000 0.248 17 N C 0.599 176.177 175.510 0.113 0.000 1.083 17 N CA 1.060 54.196 53.050 0.143 0.000 0.703 17 N CB -0.813 37.761 38.487 0.145 0.000 1.005 17 N HN 0.919 nan 8.380 nan 0.000 0.550 18 G N 0.510 109.343 108.800 0.054 0.000 2.588 18 G HA2 0.450 4.413 3.960 0.006 0.000 0.278 18 G HA3 0.450 4.413 3.960 0.006 0.000 0.278 18 G C -1.839 172.786 174.900 -0.458 0.000 1.307 18 G CA -0.525 44.476 45.100 -0.165 0.000 1.016 18 G HN 0.079 nan 8.290 nan 0.000 0.503 19 P HA 0.142 nan 4.420 nan 0.000 0.274 19 P C -1.517 175.604 177.300 -0.298 0.000 1.246 19 P CA -0.266 62.344 63.100 -0.816 0.000 0.795 19 P CB 0.771 31.857 31.700 -1.023 0.000 1.006 20 Y N 1.197 121.298 120.300 -0.330 0.000 2.331 20 Y HA 0.404 4.958 4.550 0.007 0.000 0.338 20 Y C 0.062 175.853 175.900 -0.182 0.000 0.976 20 Y CA -0.584 57.379 58.100 -0.228 0.000 1.137 20 Y CB 1.086 39.394 38.460 -0.253 0.000 1.172 20 Y HN 0.202 nan 8.280 nan 0.000 0.478 21 R N 6.985 127.117 120.500 -0.615 0.000 2.387 21 R HA 0.626 4.970 4.340 0.006 0.000 0.314 21 R C -1.659 174.405 176.300 -0.393 0.000 0.958 21 R CA -0.798 55.091 56.100 -0.352 0.000 0.846 21 R CB 1.472 31.625 30.300 -0.246 0.000 1.147 21 R HN 0.698 nan 8.270 nan 0.000 0.447 22 I N 0.990 121.429 120.570 -0.218 0.000 2.686 22 I HA 0.264 4.438 4.170 0.006 0.000 0.295 22 I C 0.982 177.024 176.117 -0.125 0.000 1.114 22 I CA -0.416 60.794 61.300 -0.150 0.000 1.038 22 I CB 2.074 40.102 38.000 0.047 0.000 1.238 22 I HN 0.649 nan 8.210 nan 0.000 0.420 23 A N 2.899 125.622 122.820 -0.161 0.000 1.927 23 A HA -0.204 4.119 4.320 0.006 0.000 0.220 23 A C 2.004 179.503 177.584 -0.142 0.000 1.185 23 A CA 2.539 54.484 52.037 -0.154 0.000 0.639 23 A CB -0.864 18.011 19.000 -0.209 0.000 0.820 23 A HN 0.849 nan 8.150 nan 0.000 0.451 24 S N -1.950 113.640 115.700 -0.184 0.000 2.593 24 S HA 0.459 4.933 4.470 0.006 0.000 0.217 24 S C 0.735 175.288 174.600 -0.079 0.000 0.966 24 S CA 0.471 58.569 58.200 -0.170 0.000 0.914 24 S CB -0.276 62.742 63.200 -0.303 0.000 0.776 24 S HN 1.862 nan 8.310 nan 0.000 0.523 25 G N 0.790 109.567 108.800 -0.039 0.000 2.350 25 G HA2 0.256 4.219 3.960 0.006 0.000 0.274 25 G HA3 0.256 4.219 3.960 0.006 0.000 0.274 25 G C -1.901 173.007 174.900 0.013 0.000 1.621 25 G CA -1.049 44.051 45.100 -0.001 0.000 0.935 25 G HN 0.088 nan 8.290 nan 0.000 0.694 26 D N -0.066 120.324 120.400 -0.015 0.000 2.339 26 D HA 0.520 5.163 4.640 0.006 0.000 0.245 26 D C 0.824 177.108 176.300 -0.026 0.000 1.115 26 D CA 0.165 54.136 54.000 -0.048 0.000 0.917 26 D CB 2.079 42.835 40.800 -0.073 0.000 1.192 26 D HN 1.027 nan 8.370 nan 0.000 0.428 27 V N -1.061 118.812 119.914 -0.068 0.000 2.656 27 V HA 0.379 4.503 4.120 0.006 0.000 0.307 27 V C -0.128 175.909 176.094 -0.095 0.000 1.051 27 V CA -0.869 61.374 62.300 -0.096 0.000 0.893 27 V CB 2.553 34.216 31.823 -0.268 0.000 0.999 27 V HN 0.602 nan 8.190 nan 0.000 0.426 28 W N 2.489 123.729 121.300 -0.100 0.000 2.777 28 W HA 0.475 5.138 4.660 0.005 0.000 0.260 28 W C 0.723 177.198 176.519 -0.074 0.000 1.194 28 W CA 0.987 58.297 57.345 -0.057 0.000 1.447 28 W CB 1.091 30.532 29.460 -0.031 0.000 1.009 28 W HN 0.746 nan 8.180 nan 0.000 0.613 29 S N 0.457 116.232 115.700 0.125 0.000 2.537 29 S HA 0.593 5.066 4.470 0.006 0.000 0.270 29 S C -1.493 173.054 174.600 -0.088 0.000 1.142 29 S CA -0.613 57.606 58.200 0.031 0.000 0.870 29 S CB 0.629 63.870 63.200 0.067 0.000 1.112 29 S HN -0.163 nan 8.310 nan 0.000 0.466 30 L N 2.791 123.935 121.223 -0.132 0.000 2.342 30 L HA 0.601 4.944 4.340 0.006 0.000 0.271 30 L C -0.030 176.822 176.870 -0.031 0.000 1.008 30 L CA -0.500 54.239 54.840 -0.169 0.000 0.818 30 L CB 1.652 43.471 42.059 -0.399 0.000 1.296 30 L HN 0.713 nan 8.230 nan 0.000 0.427 31 T N 0.836 115.389 114.554 -0.002 0.000 2.788 31 T HA 0.277 4.631 4.350 0.006 0.000 0.296 31 T C 0.319 175.069 174.700 0.084 0.000 1.009 31 T CA -0.172 61.955 62.100 0.045 0.000 0.949 31 T CB 1.118 70.010 68.868 0.040 0.000 0.946 31 T HN 0.573 nan 8.240 nan 0.000 0.453 32 T N 2.708 117.342 114.554 0.133 0.000 2.913 32 T HA 0.455 4.809 4.350 0.006 0.000 0.287 32 T C -0.139 174.621 174.700 0.099 0.000 1.008 32 T CA -0.261 61.929 62.100 0.151 0.000 1.067 32 T CB 0.535 69.539 68.868 0.227 0.000 0.996 32 T HN 0.496 nan 8.240 nan 0.000 0.513 33 T N 4.742 119.346 114.554 0.084 0.000 2.786 33 T HA 0.568 4.921 4.350 0.006 0.000 0.283 33 T C -0.445 174.278 174.700 0.038 0.000 0.992 33 T CA -0.355 61.778 62.100 0.054 0.000 0.954 33 T CB 0.410 69.306 68.868 0.048 0.000 0.934 33 T HN 0.466 nan 8.240 nan 0.000 0.440 34 I N 2.927 123.506 120.570 0.015 0.000 2.441 34 I HA 0.543 4.717 4.170 0.006 0.000 0.295 34 I C -0.417 175.836 176.117 0.227 0.000 0.994 34 I CA -0.906 60.401 61.300 0.011 0.000 1.144 34 I CB 1.875 39.613 38.000 -0.437 0.000 1.314 34 I HN 0.280 nan 8.210 nan 0.000 0.445 35 V N 5.870 125.929 119.914 0.242 0.000 2.555 35 V HA 0.458 4.582 4.120 0.006 0.000 0.302 35 V C -0.242 176.001 176.094 0.247 0.000 1.038 35 V CA -0.841 61.591 62.300 0.220 0.000 0.887 35 V CB 1.924 33.813 31.823 0.110 0.000 0.991 35 V HN 0.606 nan 8.190 nan 0.000 0.434 36 K N 4.777 125.266 120.400 0.148 0.000 2.413 36 K HA 0.625 4.949 4.320 0.006 0.000 0.257 36 K C -1.420 175.102 176.600 -0.131 0.000 0.946 36 K CA -0.545 55.638 56.287 -0.174 0.000 0.823 36 K CB 1.439 33.737 32.500 -0.336 0.000 1.109 36 K HN 0.634 nan 8.250 nan 0.000 0.427 37 I N 5.701 126.173 120.570 -0.162 0.000 2.392 37 I HA 0.351 4.525 4.170 0.006 0.000 0.295 37 I C -0.129 175.902 176.117 -0.144 0.000 0.985 37 I CA -0.932 60.299 61.300 -0.114 0.000 1.221 37 I CB 1.476 39.430 38.000 -0.077 0.000 1.366 37 I HN 0.457 nan 8.210 nan 0.000 0.467 38 I N 5.296 125.801 120.570 -0.108 0.000 2.389 38 I HA 0.485 4.659 4.170 0.006 0.000 0.288 38 I C 0.355 176.430 176.117 -0.070 0.000 0.999 38 I CA -0.501 60.742 61.300 -0.097 0.000 1.129 38 I CB 1.768 39.717 38.000 -0.086 0.000 1.288 38 I HN 0.600 nan 8.210 nan 0.000 0.444 39 A N 4.798 127.582 122.820 -0.060 0.000 2.287 39 A HA 0.288 4.612 4.320 0.006 0.000 0.273 39 A C 1.064 178.624 177.584 -0.040 0.000 1.091 39 A CA -0.244 51.764 52.037 -0.047 0.000 0.817 39 A CB 0.331 19.309 19.000 -0.036 0.000 1.069 39 A HN 0.862 nan 8.150 nan 0.000 0.492 40 E N 0.041 120.220 120.200 -0.036 0.000 2.219 40 E HA -0.229 4.124 4.350 0.006 0.000 0.198 40 E C 0.583 177.169 176.600 -0.025 0.000 0.998 40 E CA 1.491 57.873 56.400 -0.031 0.000 0.818 40 E CB -0.064 29.618 29.700 -0.029 0.000 0.741 40 E HN 0.819 nan 8.360 nan 0.000 0.477 41 D N -0.999 119.388 120.400 -0.021 0.000 2.349 41 D HA 0.008 4.652 4.640 0.006 0.000 0.224 41 D C 1.258 177.549 176.300 -0.016 0.000 1.029 41 D CA 0.763 54.754 54.000 -0.015 0.000 0.879 41 D CB 0.239 41.033 40.800 -0.009 0.000 0.906 41 D HN 0.204 nan 8.370 nan 0.000 0.528 42 G N 0.142 108.928 108.800 -0.024 0.000 2.199 42 G HA2 -0.291 3.672 3.960 0.006 0.000 0.254 42 G HA3 -0.291 3.672 3.960 0.006 0.000 0.254 42 G C 0.555 175.437 174.900 -0.030 0.000 0.982 42 G CA 0.584 45.668 45.100 -0.026 0.000 0.632 42 G HN 0.813 nan 8.290 nan 0.000 0.529 43 T N -0.254 114.284 114.554 -0.026 0.000 2.860 43 T HA 0.618 4.971 4.350 0.006 0.000 0.299 43 T C 0.603 175.269 174.700 -0.057 0.000 1.045 43 T CA 0.131 62.216 62.100 -0.025 0.000 1.071 43 T CB 1.791 70.655 68.868 -0.007 0.000 0.985 43 T HN 1.471 nan 8.240 nan 0.000 0.537 44 I N -1.675 118.849 120.570 -0.077 0.000 2.785 44 I HA 0.904 5.077 4.170 0.006 0.000 0.302 44 I C -0.170 175.847 176.117 -0.167 0.000 1.069 44 I CA -1.407 59.788 61.300 -0.174 0.000 1.045 44 I CB 2.139 39.958 38.000 -0.302 0.000 1.236 44 I HN 0.885 nan 8.210 nan 0.000 0.429 45 G N 3.237 111.901 108.800 -0.226 0.000 2.571 45 G HA2 0.606 4.570 3.960 0.006 0.000 0.304 45 G HA3 0.606 4.570 3.960 0.006 0.000 0.304 45 G C -2.380 172.413 174.900 -0.179 0.000 1.314 45 G CA -0.655 44.381 45.100 -0.107 0.000 0.975 45 G HN 0.703 nan 8.290 nan 0.000 0.485 46 W N 0.414 121.766 121.300 0.087 0.000 2.606 46 W HA 0.678 5.337 4.660 -0.001 0.000 0.332 46 W C 0.454 177.030 176.519 0.094 0.000 1.052 46 W CA -0.384 57.018 57.345 0.095 0.000 1.223 46 W CB 2.780 32.305 29.460 0.109 0.000 1.383 46 W HN 0.807 nan 8.180 nan 0.000 0.524 47 G N 0.934 109.944 108.800 0.350 0.000 2.680 47 G HA2 0.686 4.649 3.960 0.006 0.000 0.290 47 G HA3 0.686 4.649 3.960 0.006 0.000 0.290 47 G C -1.943 173.081 174.900 0.207 0.000 1.355 47 G CA -0.664 44.577 45.100 0.235 0.000 0.903 47 G HN 0.409 nan 8.290 nan 0.000 0.474 48 E N -1.176 119.124 120.200 0.166 0.000 2.378 48 E HA 0.545 4.899 4.350 0.006 0.000 0.283 48 E C -1.880 174.809 176.600 0.148 0.000 0.979 48 E CA -0.630 55.857 56.400 0.145 0.000 0.795 48 E CB 2.495 32.298 29.700 0.172 0.000 1.221 48 E HN 0.550 nan 8.360 nan 0.000 0.428 49 T N 1.971 116.612 114.554 0.146 0.000 3.032 49 T HA 0.456 4.810 4.350 0.006 0.000 0.312 49 T C -1.956 172.861 174.700 0.194 0.000 1.078 49 T CA -0.393 61.815 62.100 0.181 0.000 1.028 49 T CB 1.153 70.134 68.868 0.188 0.000 1.091 49 T HN 0.495 nan 8.240 nan 0.000 0.457 50 C N 8.097 127.526 119.300 0.215 0.000 3.078 50 C HA 0.597 5.060 4.460 0.006 0.000 0.320 50 C C -2.783 172.308 174.990 0.169 0.000 1.039 50 C CA -1.435 57.706 59.018 0.204 0.000 1.386 50 C CB -0.124 27.776 27.740 0.267 0.000 1.836 50 C HN 0.716 nan 8.230 nan 0.000 0.514 51 P HA 0.065 nan 4.420 nan 0.000 0.267 51 P C -0.265 177.004 177.300 -0.053 0.000 1.200 51 P CA 0.158 63.262 63.100 0.007 0.000 0.772 51 P CB 0.587 32.262 31.700 -0.041 0.000 0.855 52 V N 3.078 122.906 119.914 -0.143 0.000 2.071 52 V HA 0.344 4.467 4.120 0.006 0.000 0.254 52 V C 1.105 177.085 176.094 -0.190 0.000 1.456 52 V CA 0.689 62.809 62.300 -0.299 0.000 1.383 52 V CB -1.197 30.277 31.823 -0.582 0.000 1.433 52 V HN 1.037 nan 8.190 nan 0.000 0.499 53 G N 5.642 114.356 108.800 -0.143 0.000 2.804 53 G HA2 -0.157 3.806 3.960 0.006 0.000 0.230 53 G HA3 -0.157 3.806 3.960 0.006 0.000 0.230 53 G C -1.420 173.483 174.900 0.006 0.000 1.386 53 G CA -0.045 45.022 45.100 -0.056 0.000 0.875 53 G HN 0.471 nan 8.290 nan 0.000 0.557 54 P HA 0.111 nan 4.420 nan 0.000 0.255 54 P C 1.165 178.463 177.300 -0.003 0.000 1.248 54 P CA 1.758 64.870 63.100 0.021 0.000 0.807 54 P CB 0.250 31.946 31.700 -0.006 0.000 1.150 55 T N -6.637 107.928 114.554 0.018 0.000 3.040 55 T HA 0.116 4.470 4.350 0.006 0.000 0.266 55 T C 1.399 176.109 174.700 0.016 0.000 1.005 55 T CA -0.181 61.919 62.100 0.000 0.000 0.906 55 T CB -0.801 68.058 68.868 -0.015 0.000 1.082 55 T HN -0.160 nan 8.240 nan 0.000 0.531 56 Y N 2.509 122.766 120.300 -0.071 0.000 2.263 56 Y HA 0.496 5.050 4.550 0.007 0.000 0.292 56 Y C 1.119 176.972 175.900 -0.078 0.000 1.130 56 Y CA 0.791 58.847 58.100 -0.073 0.000 1.179 56 Y CB 0.075 38.498 38.460 -0.062 0.000 0.998 56 Y HN 0.528 nan 8.280 nan 0.000 0.532 57 A N -0.664 122.201 122.820 0.075 0.000 2.529 57 A HA 0.328 4.652 4.320 0.006 0.000 0.296 57 A C -1.016 176.535 177.584 -0.055 0.000 1.205 57 A CA -0.707 51.326 52.037 -0.006 0.000 0.671 57 A CB 0.403 19.418 19.000 0.025 0.000 1.301 57 A HN 0.092 nan 8.150 nan 0.000 0.450 58 E N 0.190 120.345 120.200 -0.075 0.000 1.852 58 E HA 0.484 4.837 4.350 0.006 0.000 0.276 58 E C -0.372 176.136 176.600 -0.154 0.000 1.163 58 E CA 0.284 56.639 56.400 -0.074 0.000 1.117 58 E CB -0.172 29.501 29.700 -0.046 0.000 1.124 58 E HN 1.127 nan 8.360 nan 0.000 0.458 59 A N 3.525 126.227 122.820 -0.197 0.000 2.583 59 A HA 0.484 4.808 4.320 0.006 0.000 0.298 59 A C -1.564 175.949 177.584 -0.117 0.000 1.055 59 A CA -0.846 50.859 52.037 -0.553 0.000 0.714 59 A CB 0.741 19.035 19.000 -1.176 0.000 1.277 59 A HN 0.744 nan 8.150 nan 0.000 0.406 60 H N -1.409 117.594 119.070 -0.112 0.000 3.037 60 H HA 0.780 5.340 4.556 0.006 0.000 0.355 60 H C 0.726 176.146 175.328 0.154 0.000 1.263 60 H CA -0.313 55.749 56.048 0.023 0.000 1.129 60 H CB 1.469 31.249 29.762 0.029 0.000 1.861 60 H HN 1.068 nan 8.280 nan 0.000 0.546 61 A N 1.425 124.287 122.820 0.070 0.000 1.908 61 A HA -0.086 4.237 4.320 0.006 0.000 0.218 61 A C 2.299 179.824 177.584 -0.098 0.000 1.181 61 A CA 2.021 54.073 52.037 0.025 0.000 0.627 61 A CB -1.570 17.462 19.000 0.054 0.000 0.818 61 A HN 0.939 nan 8.150 nan 0.000 0.445 62 G N -0.958 107.727 108.800 -0.191 0.000 2.422 62 G HA2 0.079 4.043 3.960 0.006 0.000 0.218 62 G HA3 0.079 4.043 3.960 0.006 0.000 0.218 62 G C 1.445 176.110 174.900 -0.392 0.000 1.140 62 G CA 1.214 46.190 45.100 -0.208 0.000 0.775 62 G HN 0.714 nan 8.290 nan 0.000 0.545 63 G N 1.077 109.310 108.800 -0.945 0.000 2.402 63 G HA2 0.085 4.048 3.960 0.006 0.000 0.216 63 G HA3 0.085 4.048 3.960 0.006 0.000 0.216 63 G C 2.038 176.854 174.900 -0.140 0.000 1.162 63 G CA 1.424 46.289 45.100 -0.392 0.000 0.777 63 G HN 0.577 nan 8.290 nan 0.000 0.539 64 A N 0.619 123.397 122.820 -0.069 0.000 1.865 64 A HA -0.025 4.299 4.320 0.006 0.000 0.217 64 A C 2.374 179.856 177.584 -0.170 0.000 1.191 64 A CA 1.804 53.747 52.037 -0.157 0.000 0.623 64 A CB -0.598 18.432 19.000 0.048 0.000 0.826 64 A HN 0.430 nan 8.150 nan 0.000 0.444 65 L N -0.380 120.766 121.223 -0.129 0.000 2.046 65 L HA -0.067 4.277 4.340 0.006 0.000 0.208 65 L C 2.731 179.480 176.870 -0.202 0.000 1.077 65 L CA 2.238 56.994 54.840 -0.140 0.000 0.747 65 L CB -0.787 41.214 42.059 -0.097 0.000 0.896 65 L HN 0.366 nan 8.230 nan 0.000 0.432 66 A N -0.633 122.076 122.820 -0.184 0.000 1.902 66 A HA -0.108 4.216 4.320 0.006 0.000 0.217 66 A C 2.443 179.880 177.584 -0.244 0.000 1.181 66 A CA 1.839 53.758 52.037 -0.197 0.000 0.623 66 A CB -1.179 17.748 19.000 -0.122 0.000 0.818 66 A HN 0.557 nan 8.150 nan 0.000 0.443 67 A N -0.395 122.274 122.820 -0.252 0.000 1.902 67 A HA -0.030 4.293 4.320 0.006 0.000 0.217 67 A C 2.163 179.580 177.584 -0.279 0.000 1.181 67 A CA 1.486 53.332 52.037 -0.319 0.000 0.623 67 A CB -0.595 18.192 19.000 -0.354 0.000 0.818 67 A HN 0.464 nan 8.150 nan 0.000 0.443 68 L N -0.673 120.398 121.223 -0.254 0.000 2.141 68 L HA -0.187 4.157 4.340 0.006 0.000 0.209 68 L C 2.570 179.275 176.870 -0.275 0.000 1.094 68 L CA 1.324 56.035 54.840 -0.215 0.000 0.763 68 L CB -0.479 41.482 42.059 -0.163 0.000 0.908 68 L HN 0.491 nan 8.230 nan 0.000 0.437 69 E N -0.476 119.468 120.200 -0.426 0.000 2.051 69 E HA -0.210 4.143 4.350 0.006 0.000 0.192 69 E C 2.268 178.612 176.600 -0.426 0.000 0.991 69 E CA 1.436 57.389 56.400 -0.745 0.000 0.799 69 E CB -0.102 29.045 29.700 -0.921 0.000 0.748 69 E HN 0.273 nan 8.360 nan 0.000 0.449 70 V N 1.484 121.222 119.914 -0.293 0.000 2.295 70 V HA -0.257 3.867 4.120 0.006 0.000 0.246 70 V C 2.331 178.344 176.094 -0.135 0.000 1.049 70 V CA 1.489 63.676 62.300 -0.188 0.000 1.024 70 V CB -0.424 31.283 31.823 -0.192 0.000 0.648 70 V HN 0.239 nan 8.190 nan 0.000 0.447 71 L N 0.072 121.206 121.223 -0.149 0.000 2.017 71 L HA -0.143 4.200 4.340 0.006 0.000 0.208 71 L C 2.733 179.565 176.870 -0.063 0.000 1.073 71 L CA 1.675 56.452 54.840 -0.104 0.000 0.745 71 L CB -0.836 41.154 42.059 -0.115 0.000 0.894 71 L HN 0.344 nan 8.230 nan 0.000 0.432 72 A N -0.777 122.014 122.820 -0.047 0.000 1.933 72 A HA -0.186 4.138 4.320 0.006 0.000 0.218 72 A C 2.453 180.087 177.584 0.083 0.000 1.175 72 A CA 2.001 54.060 52.037 0.037 0.000 0.628 72 A CB -0.583 18.493 19.000 0.126 0.000 0.814 72 A HN 0.385 nan 8.150 nan 0.000 0.444 73 S N -0.908 114.848 115.700 0.093 0.000 2.447 73 S HA 0.023 4.496 4.470 0.006 0.000 0.233 73 S C 1.588 176.207 174.600 0.032 0.000 1.006 73 S CA 0.972 59.235 58.200 0.105 0.000 0.957 73 S CB -0.116 63.145 63.200 0.101 0.000 0.773 73 S HN 0.773 nan 8.310 nan 0.000 0.507 74 G N -0.344 108.456 108.800 0.000 0.000 3.453 74 G HA2 0.357 4.320 3.960 0.006 0.000 0.263 74 G HA3 0.357 4.320 3.960 0.006 0.000 0.263 74 G C 0.787 175.672 174.900 -0.025 0.000 1.060 74 G CA -0.225 44.866 45.100 -0.015 0.000 0.793 74 G HN 0.385 nan 8.290 nan 0.000 0.532 75 L N 0.473 121.681 121.223 -0.025 0.000 2.556 75 L HA 0.368 4.711 4.340 0.006 0.000 0.226 75 L C 1.806 178.651 176.870 -0.041 0.000 1.089 75 L CA -0.178 54.638 54.840 -0.040 0.000 0.864 75 L CB 0.233 42.264 42.059 -0.047 0.000 1.067 75 L HN 0.196 nan 8.230 nan 0.000 0.477 76 A N 0.110 122.910 122.820 -0.034 0.000 2.567 76 A HA 0.310 4.633 4.320 0.006 0.000 0.240 76 A C 1.451 179.011 177.584 -0.040 0.000 1.053 76 A CA 0.940 52.953 52.037 -0.039 0.000 0.755 76 A CB -0.358 18.620 19.000 -0.036 0.000 0.978 76 A HN 0.619 nan 8.150 nan 0.000 0.507 77 G N 0.872 109.645 108.800 -0.044 0.000 2.253 77 G HA2 0.122 4.086 3.960 0.006 0.000 0.251 77 G HA3 0.122 4.086 3.960 0.006 0.000 0.251 77 G C 0.696 175.565 174.900 -0.051 0.000 0.998 77 G CA 0.575 45.649 45.100 -0.044 0.000 0.621 77 G HN 2.299 nan 8.290 nan 0.000 0.524 78 A N 0.459 123.244 122.820 -0.057 0.000 2.445 78 A HA 0.544 4.867 4.320 0.006 0.000 0.242 78 A C 0.524 178.058 177.584 -0.085 0.000 1.075 78 A CA 0.294 52.289 52.037 -0.069 0.000 0.777 78 A CB 0.238 19.193 19.000 -0.074 0.000 1.013 78 A HN 0.478 nan 8.150 nan 0.000 0.493 79 E N 0.762 120.904 120.200 -0.097 0.000 2.384 79 E HA 0.255 4.609 4.350 0.006 0.000 0.266 79 E C 0.324 176.825 176.600 -0.165 0.000 1.012 79 E CA 0.192 56.517 56.400 -0.124 0.000 0.901 79 E CB 0.760 30.380 29.700 -0.135 0.000 0.967 79 E HN 0.684 nan 8.360 nan 0.000 0.435 80 A N 5.895 128.608 122.820 -0.179 0.000 3.077 80 A HA 0.229 4.553 4.320 0.006 0.000 0.255 80 A C -0.270 177.080 177.584 -0.390 0.000 1.728 80 A CA 0.099 52.006 52.037 -0.216 0.000 1.383 80 A CB -0.554 18.361 19.000 -0.142 0.000 1.097 80 A HN 0.436 nan 8.150 nan 0.000 0.634 81 L N -0.366 120.590 121.223 -0.444 0.000 2.371 81 L HA 0.392 4.736 4.340 0.006 0.000 0.262 81 L C -1.827 174.755 176.870 -0.480 0.000 1.006 81 L CA -2.340 52.074 54.840 -0.709 0.000 0.818 81 L CB 2.488 44.155 42.059 -0.653 0.000 1.354 81 L HN 0.109 nan 8.230 nan 0.000 0.415 82 P HA -0.091 nan 4.420 nan 0.000 0.215 82 P C 1.634 178.925 177.300 -0.015 0.000 1.157 82 P CA 1.217 64.206 63.100 -0.185 0.000 0.863 82 P CB 0.362 31.998 31.700 -0.108 0.000 0.787 83 L N -1.100 120.079 121.223 -0.074 0.000 2.027 83 L HA -0.065 4.279 4.340 0.006 0.000 0.206 83 L C -0.324 176.540 176.870 -0.010 0.000 1.074 83 L CA 1.876 56.711 54.840 -0.008 0.000 0.745 83 L CB -2.231 39.815 42.059 -0.022 0.000 0.898 83 L HN 0.022 nan 8.230 nan 0.000 0.433 84 P HA -0.204 nan 4.420 nan 0.000 0.216 84 P C 1.741 178.999 177.300 -0.070 0.000 1.150 84 P CA 1.163 64.219 63.100 -0.073 0.000 0.837 84 P CB 0.067 31.698 31.700 -0.115 0.000 0.786 85 L N -1.052 120.108 121.223 -0.105 0.000 1.994 85 L HA -0.188 4.156 4.340 0.006 0.000 0.208 85 L C 2.346 179.135 176.870 -0.135 0.000 1.071 85 L CA 2.047 56.800 54.840 -0.146 0.000 0.745 85 L CB -1.388 40.541 42.059 -0.217 0.000 0.892 85 L HN 0.074 nan 8.230 nan 0.000 0.431 86 H N -1.117 117.928 119.070 -0.042 0.000 2.423 86 H HA -0.101 4.459 4.556 0.006 0.000 0.297 86 H C 2.048 177.387 175.328 0.018 0.000 1.075 86 H CA 1.797 57.850 56.048 0.008 0.000 1.342 86 H CB -0.254 29.525 29.762 0.028 0.000 1.395 86 H HN 0.430 nan 8.280 nan 0.000 0.530 87 T N 0.846 115.462 114.554 0.103 0.000 2.684 87 T HA -0.141 4.213 4.350 0.006 0.000 0.267 87 T C 1.525 176.239 174.700 0.023 0.000 1.036 87 T CA 0.842 62.976 62.100 0.056 0.000 1.148 87 T CB -0.045 68.839 68.868 0.027 0.000 0.863 87 T HN 0.186 nan 8.240 nan 0.000 0.436 91 S N 0.232 115.941 115.700 0.016 0.000 2.481 91 S HA 0.053 4.527 4.470 0.006 0.000 0.231 91 S C 1.788 176.385 174.600 -0.006 0.000 0.996 91 S CA 0.577 58.780 58.200 0.005 0.000 0.942 91 S CB -0.100 63.100 63.200 -0.000 0.000 0.768 91 S HN 0.242 nan 8.310 nan 0.000 0.520 92 L N -0.554 120.660 121.223 -0.015 0.000 2.408 92 L HA 0.517 4.861 4.340 0.006 0.000 0.215 92 L C -0.041 176.804 176.870 -0.042 0.000 1.081 92 L CA 0.036 54.857 54.840 -0.032 0.000 0.840 92 L CB 0.345 42.376 42.059 -0.046 0.000 1.002 92 L HN 0.306 nan 8.230 nan 0.000 0.468 93 L N -0.622 120.583 121.223 -0.030 0.000 2.588 93 L HA 0.334 4.677 4.340 0.006 0.000 0.263 93 L C -0.959 175.932 176.870 0.036 0.000 0.935 93 L CA -0.557 54.259 54.840 -0.040 0.000 0.891 93 L CB 1.465 43.448 42.059 -0.127 0.000 1.318 93 L HN -0.084 nan 8.230 nan 0.000 0.409 94 C N 5.384 124.731 119.300 0.078 0.000 2.585 94 C HA 0.763 5.227 4.460 0.006 0.000 0.406 94 C C 1.506 176.630 174.990 0.224 0.000 1.312 94 C CA 1.188 60.275 59.018 0.115 0.000 1.924 94 C CB -1.173 26.620 27.740 0.088 0.000 2.578 94 C HN 1.627 nan 8.230 nan 0.000 0.580 95 G N 4.384 113.276 108.800 0.154 0.000 2.547 95 G HA2 -0.224 3.740 3.960 0.006 0.000 0.271 95 G HA3 -0.224 3.740 3.960 0.006 0.000 0.271 95 G C 0.030 175.064 174.900 0.222 0.000 1.209 95 G CA 0.756 45.932 45.100 0.127 0.000 0.959 95 G HN 1.820 nan 8.290 nan 0.000 0.563 96 H N -0.397 118.712 119.070 0.065 0.000 2.770 96 H HA -0.147 4.412 4.556 0.006 0.000 0.309 96 H C 1.511 176.845 175.328 0.009 0.000 1.206 96 H CA 0.912 56.976 56.048 0.027 0.000 1.147 96 H CB -1.646 28.059 29.762 -0.095 0.000 1.422 96 H HN 0.522 nan 8.280 nan 0.000 0.420 97 N N -0.065 118.739 118.700 0.174 0.000 2.091 97 N HA -0.230 4.514 4.740 0.006 0.000 0.193 97 N C 1.863 177.490 175.510 0.195 0.000 1.021 97 N CA 2.112 55.270 53.050 0.181 0.000 0.862 97 N CB -0.464 38.120 38.487 0.161 0.000 1.018 97 N HN 0.864 nan 8.380 nan 0.000 0.429 98 Y N -0.828 119.530 120.300 0.097 0.000 2.333 98 Y HA 0.111 4.664 4.550 0.005 0.000 0.290 98 Y C 2.172 178.128 175.900 0.093 0.000 1.144 98 Y CA 1.032 59.188 58.100 0.093 0.000 1.228 98 Y CB -0.488 38.020 38.460 0.081 0.000 0.985 98 Y HN 0.026 nan 8.280 nan 0.000 0.542 99 A N 1.483 124.034 122.820 -0.448 0.000 1.874 99 A HA -0.080 4.243 4.320 0.006 0.000 0.214 99 A C 2.195 179.715 177.584 -0.107 0.000 1.189 99 A CA 1.392 53.229 52.037 -0.333 0.000 0.615 99 A CB -0.490 18.254 19.000 -0.427 0.000 0.830 99 A HN 0.481 nan 8.150 nan 0.000 0.443 100 K N -0.094 120.280 120.400 -0.043 0.000 2.147 100 K HA -0.119 4.204 4.320 0.006 0.000 0.205 100 K C 2.330 178.957 176.600 0.045 0.000 1.049 100 K CA 1.263 57.550 56.287 0.000 0.000 0.936 100 K CB -0.232 32.310 32.500 0.070 0.000 0.722 100 K HN 0.427 nan 8.250 nan 0.000 0.446 101 S N 0.810 116.573 115.700 0.106 0.000 2.374 101 S HA -0.224 4.250 4.470 0.006 0.000 0.227 101 S C 2.058 176.725 174.600 0.111 0.000 1.037 101 S CA 1.424 59.708 58.200 0.140 0.000 1.024 101 S CB -0.207 63.089 63.200 0.161 0.000 0.861 101 S HN 0.413 nan 8.310 nan 0.000 0.456 102 A N 1.043 123.912 122.820 0.083 0.000 1.902 102 A HA 0.044 4.367 4.320 0.006 0.000 0.217 102 A C 2.221 179.851 177.584 0.076 0.000 1.181 102 A CA 1.454 53.544 52.037 0.089 0.000 0.623 102 A CB -0.758 18.284 19.000 0.071 0.000 0.818 102 A HN 0.571 nan 8.150 nan 0.000 0.443 103 L N -0.353 120.886 121.223 0.027 0.000 2.093 103 L HA -0.174 4.170 4.340 0.006 0.000 0.208 103 L C 2.507 179.382 176.870 0.009 0.000 1.085 103 L CA 1.541 56.379 54.840 -0.003 0.000 0.755 103 L CB -0.503 41.519 42.059 -0.061 0.000 0.904 103 L HN 0.512 nan 8.230 nan 0.000 0.435 104 D N 0.922 121.335 120.400 0.022 0.000 2.104 104 D HA -0.219 4.425 4.640 0.006 0.000 0.194 104 D C 2.179 178.651 176.300 0.286 0.000 0.994 104 D CA 1.569 55.644 54.000 0.124 0.000 0.830 104 D CB 0.033 40.958 40.800 0.208 0.000 0.959 104 D HN 0.340 nan 8.370 nan 0.000 0.452 105 I N 1.095 121.792 120.570 0.212 0.000 2.208 105 I HA -0.268 3.906 4.170 0.006 0.000 0.245 105 I C 2.757 179.005 176.117 0.219 0.000 1.097 105 I CA 1.218 62.645 61.300 0.212 0.000 1.363 105 I CB -0.323 37.775 38.000 0.164 0.000 1.051 105 I HN 0.014 nan 8.210 nan 0.000 0.413 106 A N 0.253 123.172 122.820 0.166 0.000 1.902 106 A HA -0.141 4.183 4.320 0.006 0.000 0.217 106 A C 2.435 180.077 177.584 0.096 0.000 1.181 106 A CA 1.617 53.731 52.037 0.129 0.000 0.623 106 A CB -0.914 18.133 19.000 0.078 0.000 0.818 106 A HN 0.243 nan 8.150 nan 0.000 0.443 107 V N -0.472 119.484 119.914 0.071 0.000 2.343 107 V HA -0.281 3.843 4.120 0.006 0.000 0.247 107 V C 2.347 178.484 176.094 0.072 0.000 1.051 107 V CA 2.457 64.759 62.300 0.003 0.000 1.036 107 V CB -1.043 30.714 31.823 -0.110 0.000 0.654 107 V HN 0.733 nan 8.190 nan 0.000 0.451 108 H N -0.682 118.485 119.070 0.162 0.000 2.387 108 H HA -0.150 4.409 4.556 0.005 0.000 0.299 108 H C 2.179 177.589 175.328 0.137 0.000 1.090 108 H CA 1.768 57.953 56.048 0.228 0.000 1.332 108 H CB -0.145 29.711 29.762 0.157 0.000 1.386 108 H HN 0.432 nan 8.280 nan 0.000 0.516 109 D N 0.054 120.580 120.400 0.211 0.000 2.097 109 D HA -0.134 4.509 4.640 0.006 0.000 0.195 109 D C 2.098 178.467 176.300 0.115 0.000 0.989 109 D CA 0.566 54.646 54.000 0.135 0.000 0.827 109 D CB -0.177 40.723 40.800 0.167 0.000 0.966 109 D HN 0.187 nan 8.370 nan 0.000 0.456 110 L N -0.289 121.002 121.223 0.113 0.000 2.046 110 L HA -0.066 4.278 4.340 0.006 0.000 0.208 110 L C 1.997 178.959 176.870 0.154 0.000 1.077 110 L CA 1.485 56.377 54.840 0.087 0.000 0.747 110 L CB -0.777 41.305 42.059 0.038 0.000 0.896 110 L HN 0.271 nan 8.230 nan 0.000 0.432 111 W N 0.442 121.713 121.300 -0.049 0.000 2.355 111 W HA -0.082 4.581 4.660 0.005 0.000 0.309 111 W C 2.336 178.831 176.519 -0.039 0.000 1.206 111 W CA 1.879 59.190 57.345 -0.057 0.000 1.284 111 W CB -1.115 28.286 29.460 -0.098 0.000 1.145 111 W HN 0.219 nan 8.180 nan 0.000 0.502 112 G N 0.346 109.158 108.800 0.018 0.000 2.418 112 G HA2 -0.285 3.679 3.960 0.006 0.000 0.217 112 G HA3 -0.285 3.679 3.960 0.006 0.000 0.217 112 G C 1.602 176.465 174.900 -0.062 0.000 1.158 112 G CA 1.210 46.224 45.100 -0.143 0.000 0.771 112 G HN 0.317 nan 8.290 nan 0.000 0.545 113 K N -0.117 120.287 120.400 0.006 0.000 2.057 113 K HA -0.030 4.293 4.320 0.006 0.000 0.207 113 K C 2.532 179.144 176.600 0.020 0.000 1.049 113 K CA 1.054 57.350 56.287 0.016 0.000 0.931 113 K CB -0.152 32.371 32.500 0.038 0.000 0.714 113 K HN 0.214 nan 8.250 nan 0.000 0.440 114 R N 1.201 121.730 120.500 0.049 0.000 2.083 114 R HA -0.101 4.242 4.340 0.006 0.000 0.237 114 R C 1.842 178.164 176.300 0.035 0.000 1.137 114 R CA 1.351 57.485 56.100 0.057 0.000 0.951 114 R CB -0.133 30.232 30.300 0.108 0.000 0.851 114 R HN 0.143 nan 8.270 nan 0.000 0.434 115 L N -0.405 120.823 121.223 0.009 0.000 2.558 115 L HA 0.232 4.576 4.340 0.006 0.000 0.225 115 L C 0.958 177.796 176.870 -0.053 0.000 1.128 115 L CA 0.417 55.238 54.840 -0.031 0.000 0.868 115 L CB 0.226 42.225 42.059 -0.100 0.000 1.006 115 L HN 0.624 nan 8.230 nan 0.000 0.454 116 G N 1.498 110.268 108.800 -0.050 0.000 2.225 116 G HA2 -0.212 3.752 3.960 0.006 0.000 0.264 116 G HA3 -0.212 3.752 3.960 0.006 0.000 0.264 116 G C -0.024 174.833 174.900 -0.071 0.000 1.060 116 G CA 0.332 45.405 45.100 -0.045 0.000 0.833 116 G HN 0.311 nan 8.290 nan 0.000 0.498 117 V N -3.744 116.100 119.914 -0.116 0.000 3.007 117 V HA 0.951 5.074 4.120 0.006 0.000 0.311 117 V C -2.488 173.480 176.094 -0.210 0.000 1.120 117 V CA -2.818 59.389 62.300 -0.155 0.000 0.980 117 V CB 2.471 34.183 31.823 -0.186 0.000 1.033 117 V HN 0.060 nan 8.190 nan 0.000 0.429 118 P HA 0.266 nan 4.420 nan 0.000 0.272 118 P C 1.072 178.102 177.300 -0.450 0.000 1.230 118 P CA -0.051 62.822 63.100 -0.379 0.000 0.788 118 P CB 1.039 32.333 31.700 -0.676 0.000 0.949 119 V N 1.632 121.219 119.914 -0.544 0.000 2.392 119 V HA -0.291 3.833 4.120 0.006 0.000 0.249 119 V C 2.271 178.248 176.094 -0.196 0.000 1.059 119 V CA 2.612 64.655 62.300 -0.428 0.000 1.051 119 V CB -1.940 29.533 31.823 -0.584 0.000 0.658 119 V HN 0.748 nan 8.190 nan 0.000 0.455 120 H N 0.181 119.312 119.070 0.102 0.000 2.422 120 H HA -0.186 4.374 4.556 0.006 0.000 0.298 120 H C 2.073 177.419 175.328 0.030 0.000 1.098 120 H CA 1.865 58.000 56.048 0.145 0.000 1.315 120 H CB -0.518 29.374 29.762 0.217 0.000 1.382 120 H HN 0.574 nan 8.280 nan 0.000 0.523 121 E N 1.142 121.323 120.200 -0.033 0.000 2.047 121 E HA -0.123 4.231 4.350 0.006 0.000 0.191 121 E C 1.989 178.525 176.600 -0.106 0.000 0.987 121 E CA 1.175 57.553 56.400 -0.036 0.000 0.799 121 E CB -0.078 29.552 29.700 -0.116 0.000 0.752 121 E HN 0.582 nan 8.360 nan 0.000 0.449 122 L N 0.605 121.696 121.223 -0.221 0.000 2.191 122 L HA -0.147 4.196 4.340 0.006 0.000 0.212 122 L C 2.176 178.998 176.870 -0.080 0.000 1.103 122 L CA 0.654 55.297 54.840 -0.329 0.000 0.769 122 L CB -0.255 41.465 42.059 -0.565 0.000 0.908 122 L HN 0.253 nan 8.230 nan 0.000 0.438 123 L N -0.625 120.599 121.223 0.002 0.000 2.591 123 L HA 0.165 4.509 4.340 0.006 0.000 0.228 123 L C 1.421 178.325 176.870 0.055 0.000 1.133 123 L CA 0.616 55.491 54.840 0.059 0.000 0.880 123 L CB -0.115 41.983 42.059 0.064 0.000 1.033 123 L HN 0.474 nan 8.230 nan 0.000 0.450 124 G N -0.898 107.926 108.800 0.040 0.000 2.296 124 G HA2 0.004 3.967 3.960 0.006 0.000 0.188 124 G HA3 0.004 3.967 3.960 0.006 0.000 0.188 124 G C 0.487 175.414 174.900 0.045 0.000 1.000 124 G CA -0.393 44.731 45.100 0.040 0.000 0.672 124 G HN 0.687 nan 8.290 nan 0.000 0.483 125 G N -0.465 108.379 108.800 0.073 0.000 3.226 125 G HA2 0.529 4.492 3.960 0.006 0.000 0.685 125 G HA3 0.529 4.492 3.960 0.006 0.000 0.685 125 G C 0.107 175.051 174.900 0.074 0.000 1.207 125 G CA 0.785 45.940 45.100 0.093 0.000 0.877 125 G HN 2.061 nan 8.290 nan 0.000 0.585 126 A N 1.795 124.654 122.820 0.064 0.000 2.498 126 A HA 0.640 4.964 4.320 0.006 0.000 0.239 126 A C 1.453 178.998 177.584 -0.064 0.000 1.068 126 A CA 0.442 52.422 52.037 -0.095 0.000 0.766 126 A CB 0.321 19.041 19.000 -0.466 0.000 1.003 126 A HN 1.361 nan 8.150 nan 0.000 0.497 127 L N 1.001 122.189 121.223 -0.058 0.000 2.616 127 L HA 0.201 4.544 4.340 0.006 0.000 0.229 127 L C 0.970 177.810 176.870 -0.051 0.000 1.110 127 L CA 0.624 55.443 54.840 -0.037 0.000 0.884 127 L CB 0.115 42.165 42.059 -0.015 0.000 1.115 127 L HN 0.803 nan 8.230 nan 0.000 0.481 128 T N -1.337 113.166 114.554 -0.085 0.000 2.840 128 T HA 0.193 4.547 4.350 0.006 0.000 0.317 128 T C -0.891 173.734 174.700 -0.126 0.000 1.401 128 T CA -0.500 61.551 62.100 -0.082 0.000 1.028 128 T CB 1.727 70.559 68.868 -0.059 0.000 1.317 128 T HN 0.211 nan 8.240 nan 0.000 0.495 129 D N 0.849 121.189 120.400 -0.100 0.000 2.369 129 D HA 0.239 4.882 4.640 0.006 0.000 0.211 129 D C 0.434 176.677 176.300 -0.096 0.000 1.077 129 D CA -0.067 53.866 54.000 -0.112 0.000 0.842 129 D CB 0.177 40.930 40.800 -0.078 0.000 0.947 129 D HN 0.495 nan 8.370 nan 0.000 0.509 130 S N -0.490 115.162 115.700 -0.080 0.000 2.546 130 S HA 0.672 5.146 4.470 0.006 0.000 0.274 130 S C -0.592 173.975 174.600 -0.056 0.000 1.121 130 S CA -0.656 57.502 58.200 -0.071 0.000 0.887 130 S CB 1.997 65.160 63.200 -0.060 0.000 1.094 130 S HN 0.402 nan 8.310 nan 0.000 0.474 131 V N -0.527 119.358 119.914 -0.049 0.000 2.864 131 V HA 0.842 4.965 4.120 0.006 0.000 0.314 131 V C -0.005 176.088 176.094 -0.003 0.000 1.073 131 V CA -0.748 61.539 62.300 -0.021 0.000 0.956 131 V CB 1.359 33.174 31.823 -0.014 0.000 1.023 131 V HN 0.947 nan 8.190 nan 0.000 0.435 132 S N 1.938 117.657 115.700 0.032 0.000 2.603 132 S HA 0.598 5.071 4.470 0.006 0.000 0.268 132 S C 0.104 174.775 174.600 0.118 0.000 1.317 132 S CA -0.143 58.098 58.200 0.068 0.000 1.012 132 S CB 1.250 64.509 63.200 0.098 0.000 0.926 132 S HN 1.143 nan 8.310 nan 0.000 0.539 133 S N 0.121 115.924 115.700 0.171 0.000 2.704 133 S HA 0.796 5.270 4.470 0.006 0.000 0.296 133 S C -1.754 173.140 174.600 0.490 0.000 1.138 133 S CA -0.796 57.562 58.200 0.263 0.000 0.875 133 S CB 0.865 64.177 63.200 0.187 0.000 1.151 133 S HN 0.655 nan 8.310 nan 0.000 0.500 134 Y N 0.034 120.567 120.300 0.388 0.000 2.545 134 Y HA 0.754 5.308 4.550 0.007 0.000 0.348 134 Y C -1.576 174.472 175.900 0.246 0.000 1.002 134 Y CA -1.301 57.006 58.100 0.345 0.000 1.039 134 Y CB 0.650 39.263 38.460 0.256 0.000 1.271 134 Y HN 0.647 nan 8.280 nan 0.000 0.467 135 Y N 1.789 122.036 120.300 -0.089 0.000 2.342 135 Y HA 0.561 5.114 4.550 0.005 0.000 0.334 135 Y C -0.203 175.791 175.900 0.156 0.000 1.067 135 Y CA -0.514 57.423 58.100 -0.271 0.000 1.128 135 Y CB 1.834 39.798 38.460 -0.826 0.000 1.200 135 Y HN 0.812 nan 8.280 nan 0.000 0.464 136 S N 6.782 122.361 115.700 -0.201 0.000 2.448 136 S HA 0.452 4.926 4.470 0.006 0.000 0.320 136 S C -1.004 173.632 174.600 0.060 0.000 1.071 136 S CA -0.750 57.481 58.200 0.052 0.000 1.113 136 S CB -0.300 62.946 63.200 0.077 0.000 0.972 136 S HN 0.673 nan 8.310 nan 0.000 0.465 137 L N 5.174 126.504 121.223 0.179 0.000 2.325 137 L HA 0.365 4.708 4.340 0.006 0.000 0.284 137 L C 1.495 178.376 176.870 0.019 0.000 1.089 137 L CA -0.671 54.285 54.840 0.193 0.000 0.836 137 L CB 0.118 42.289 42.059 0.187 0.000 1.184 137 L HN 0.750 nan 8.230 nan 0.000 0.444 138 G N 3.066 111.814 108.800 -0.088 0.000 2.720 138 G HA2 0.255 4.218 3.960 0.006 0.000 0.237 138 G HA3 0.255 4.218 3.960 0.006 0.000 0.237 138 G C 0.440 175.230 174.900 -0.183 0.000 1.239 138 G CA -0.648 44.233 45.100 -0.365 0.000 0.847 138 G HN 0.345 nan 8.290 nan 0.000 0.593 142 P HA -0.191 nan 4.420 nan 0.000 0.216 142 P C 0.733 178.060 177.300 0.045 0.000 1.157 142 P CA 1.414 64.542 63.100 0.046 0.000 0.880 142 P CB 0.372 32.097 31.700 0.043 0.000 0.791 143 D N -0.972 119.450 120.400 0.036 0.000 2.117 143 D HA -0.168 4.476 4.640 0.006 0.000 0.197 143 D C 1.963 178.284 176.300 0.035 0.000 0.987 143 D CA 1.152 55.172 54.000 0.033 0.000 0.829 143 D CB -0.573 40.243 40.800 0.026 0.000 0.961 143 D HN 0.207 nan 8.370 nan 0.000 0.460 144 E N 0.931 121.152 120.200 0.036 0.000 2.106 144 E HA -0.056 4.297 4.350 0.006 0.000 0.192 144 E C 1.869 178.499 176.600 0.050 0.000 0.984 144 E CA 1.298 57.722 56.400 0.039 0.000 0.806 144 E CB -0.320 29.402 29.700 0.037 0.000 0.750 144 E HN 0.143 nan 8.360 nan 0.000 0.458 145 A N 0.811 123.664 122.820 0.056 0.000 1.902 145 A HA -0.053 4.270 4.320 0.006 0.000 0.217 145 A C 2.446 180.074 177.584 0.074 0.000 1.181 145 A CA 2.103 54.184 52.037 0.073 0.000 0.623 145 A CB -1.019 18.025 19.000 0.075 0.000 0.818 145 A HN 0.382 nan 8.150 nan 0.000 0.443 146 A N -0.570 122.289 122.820 0.065 0.000 1.933 146 A HA -0.142 4.181 4.320 0.006 0.000 0.218 146 A C 2.259 179.869 177.584 0.044 0.000 1.175 146 A CA 1.638 53.711 52.037 0.060 0.000 0.628 146 A CB -0.472 18.559 19.000 0.051 0.000 0.814 146 A HN 0.545 nan 8.150 nan 0.000 0.444 147 R N -0.547 119.975 120.500 0.037 0.000 2.062 147 R HA -0.143 4.200 4.340 0.006 0.000 0.231 147 R C 2.416 178.729 176.300 0.023 0.000 1.136 147 R CA 1.764 57.880 56.100 0.026 0.000 0.948 147 R CB -0.339 29.976 30.300 0.024 0.000 0.845 147 R HN 0.660 nan 8.270 nan 0.000 0.430 148 Q N -0.397 119.421 119.800 0.031 0.000 2.124 148 Q HA -0.135 4.209 4.340 0.006 0.000 0.202 148 Q C 2.091 178.098 176.000 0.012 0.000 0.977 148 Q CA 1.373 57.186 55.803 0.018 0.000 0.850 148 Q CB -0.079 28.691 28.738 0.053 0.000 0.901 148 Q HN 0.416 nan 8.270 nan 0.000 0.429 149 A N 1.132 123.982 122.820 0.051 0.000 1.883 149 A HA -0.212 4.112 4.320 0.006 0.000 0.217 149 A C 2.058 179.670 177.584 0.046 0.000 1.186 149 A CA 1.394 53.472 52.037 0.067 0.000 0.624 149 A CB -0.705 18.353 19.000 0.096 0.000 0.822 149 A HN 0.342 nan 8.150 nan 0.000 0.444 150 L N 0.073 121.315 121.223 0.032 0.000 2.046 150 L HA -0.146 4.198 4.340 0.006 0.000 0.208 150 L C 2.318 179.196 176.870 0.013 0.000 1.077 150 L CA 2.676 57.528 54.840 0.020 0.000 0.747 150 L CB -0.725 41.339 42.059 0.008 0.000 0.896 150 L HN 0.635 nan 8.230 nan 0.000 0.432 151 E N -0.816 119.383 120.200 -0.001 0.000 2.085 151 E HA -0.253 4.100 4.350 0.006 0.000 0.194 151 E C 1.839 178.430 176.600 -0.015 0.000 0.994 151 E CA 1.272 57.662 56.400 -0.016 0.000 0.801 151 E CB 0.087 29.766 29.700 -0.034 0.000 0.743 151 E HN 0.319 nan 8.360 nan 0.000 0.453 152 K N 0.427 120.808 120.400 -0.033 0.000 2.167 152 K HA -0.100 4.224 4.320 0.006 0.000 0.203 152 K C 2.077 178.774 176.600 0.161 0.000 1.052 152 K CA 0.643 56.934 56.287 0.007 0.000 0.956 152 K CB -0.288 32.076 32.500 -0.226 0.000 0.735 152 K HN 0.237 nan 8.250 nan 0.000 0.451 153 Q N 1.604 121.468 119.800 0.107 0.000 2.050 153 Q HA -0.128 4.215 4.340 0.006 0.000 0.202 153 Q C 1.887 177.934 176.000 0.078 0.000 0.980 153 Q CA 1.474 57.346 55.803 0.114 0.000 0.840 153 Q CB 0.035 28.821 28.738 0.080 0.000 0.898 153 Q HN 0.243 nan 8.270 nan 0.000 0.424 154 R N 0.113 120.641 120.500 0.046 0.000 2.148 154 R HA -0.078 4.266 4.340 0.006 0.000 0.227 154 R C 2.148 178.455 176.300 0.012 0.000 1.103 154 R CA 1.140 57.252 56.100 0.021 0.000 0.983 154 R CB -0.023 30.281 30.300 0.007 0.000 0.874 154 R HN 0.391 nan 8.270 nan 0.000 0.451 155 E N -0.723 119.493 120.200 0.027 0.000 2.268 155 E HA -0.073 4.280 4.350 0.006 0.000 0.195 155 E C 0.889 177.447 176.600 -0.070 0.000 0.995 155 E CA 0.851 57.246 56.400 -0.010 0.000 0.836 155 E CB 0.242 29.960 29.700 0.030 0.000 0.763 155 E HN 0.578 nan 8.360 nan 0.000 0.491 156 G N 0.109 108.895 108.800 -0.023 0.000 2.183 156 G HA2 -0.208 3.755 3.960 0.006 0.000 0.168 156 G HA3 -0.208 3.755 3.960 0.006 0.000 0.168 156 G C -0.353 174.518 174.900 -0.049 0.000 1.008 156 G CA -0.555 44.511 45.100 -0.056 0.000 0.677 156 G HN 0.122 nan 8.290 nan 0.000 0.498 157 Y N 1.908 122.233 120.300 0.042 0.000 2.511 157 Y HA 0.318 4.871 4.550 0.005 0.000 0.332 157 Y C 2.029 177.992 175.900 0.104 0.000 1.177 157 Y CA 0.916 59.070 58.100 0.090 0.000 1.422 157 Y CB 1.328 39.868 38.460 0.134 0.000 1.271 157 Y HN 0.253 nan 8.280 nan 0.000 0.550 158 S N 2.580 118.443 115.700 0.273 0.000 2.496 158 S HA 0.107 4.580 4.470 0.006 0.000 0.224 158 S C 0.564 175.297 174.600 0.221 0.000 0.996 158 S CA 0.011 58.330 58.200 0.199 0.000 0.927 158 S CB 0.201 63.496 63.200 0.158 0.000 0.774 158 S HN 0.715 nan 8.310 nan 0.000 0.524 159 R N -0.599 120.079 120.500 0.296 0.000 2.604 159 R HA 0.635 4.978 4.340 0.006 0.000 0.270 159 R C -2.323 174.162 176.300 0.308 0.000 1.052 159 R CA -0.730 55.526 56.100 0.260 0.000 0.902 159 R CB 1.155 31.589 30.300 0.223 0.000 1.233 159 R HN 0.297 nan 8.270 nan 0.000 0.455 160 L N 2.976 124.341 121.223 0.237 0.000 2.385 160 L HA 0.455 4.799 4.340 0.006 0.000 0.273 160 L C -0.772 176.215 176.870 0.195 0.000 0.990 160 L CA -0.593 54.393 54.840 0.244 0.000 0.821 160 L CB 2.204 44.386 42.059 0.204 0.000 1.279 160 L HN 0.616 nan 8.230 nan 0.000 0.412 161 Q N 2.892 122.836 119.800 0.240 0.000 2.325 161 Q HA 0.489 4.832 4.340 0.006 0.000 0.262 161 Q C -1.644 174.425 176.000 0.114 0.000 0.968 161 Q CA -0.666 55.218 55.803 0.136 0.000 0.877 161 Q CB 2.025 30.873 28.738 0.184 0.000 1.253 161 Q HN 0.443 nan 8.270 nan 0.000 0.448 162 V N 5.336 125.283 119.914 0.056 0.000 2.333 162 V HA 0.283 4.407 4.120 0.006 0.000 0.274 162 V C -0.053 176.020 176.094 -0.034 0.000 1.028 162 V CA -0.669 61.657 62.300 0.043 0.000 0.851 162 V CB 1.113 32.978 31.823 0.069 0.000 1.000 162 V HN 0.704 nan 8.190 nan 0.000 0.456 163 K N 5.390 125.758 120.400 -0.053 0.000 2.350 163 K HA 0.605 4.929 4.320 0.006 0.000 0.279 163 K C -0.788 175.745 176.600 -0.112 0.000 1.027 163 K CA -0.139 56.073 56.287 -0.125 0.000 0.969 163 K CB 0.980 33.383 32.500 -0.160 0.000 0.954 163 K HN 0.479 nan 8.250 nan 0.000 0.474 164 L N 0.336 121.459 121.223 -0.167 0.000 2.277 164 L HA 0.642 4.986 4.340 0.006 0.000 0.254 164 L C 0.271 177.089 176.870 -0.087 0.000 1.044 164 L CA -0.805 53.992 54.840 -0.072 0.000 0.842 164 L CB 2.195 44.268 42.059 0.024 0.000 1.422 164 L HN 0.904 nan 8.230 nan 0.000 0.422 165 G N -0.091 108.766 108.800 0.096 0.000 2.592 165 G HA2 0.342 4.306 3.960 0.006 0.000 0.684 165 G HA3 0.342 4.306 3.960 0.006 0.000 0.684 165 G C 0.122 175.042 174.900 0.033 0.000 1.291 165 G CA -0.463 44.705 45.100 0.114 0.000 0.891 165 G HN 1.915 nan 8.290 nan 0.000 0.544 166 A N -0.848 121.991 122.820 0.032 0.000 2.822 166 A HA 0.182 4.506 4.320 0.006 0.000 0.287 166 A C 0.831 178.423 177.584 0.014 0.000 1.479 166 A CA 3.174 55.215 52.037 0.005 0.000 0.779 166 A CB -1.714 17.268 19.000 -0.029 0.000 1.022 166 A HN 2.572 nan 8.150 nan 0.000 0.532 167 R N -3.007 117.513 120.500 0.034 0.000 2.741 167 R HA 0.646 4.990 4.340 0.006 0.000 0.276 167 R C -3.437 172.875 176.300 0.020 0.000 1.028 167 R CA -1.426 54.687 56.100 0.022 0.000 0.865 167 R CB -0.053 30.258 30.300 0.019 0.000 1.268 167 R HN 0.061 nan 8.270 nan 0.000 0.475 168 P HA 0.095 nan 4.420 nan 0.000 0.266 168 P C 0.536 177.813 177.300 -0.039 0.000 1.195 168 P CA -0.390 62.699 63.100 -0.019 0.000 0.768 168 P CB 0.448 32.138 31.700 -0.018 0.000 0.838 169 I N 2.457 122.968 120.570 -0.098 0.000 2.423 169 I HA -0.257 3.916 4.170 0.006 0.000 0.254 169 I C 1.621 177.679 176.117 -0.098 0.000 1.151 169 I CA 1.687 62.877 61.300 -0.184 0.000 1.421 169 I CB -0.400 37.412 38.000 -0.314 0.000 1.079 169 I HN 0.342 nan 8.210 nan 0.000 0.431 170 E N 0.424 120.586 120.200 -0.064 0.000 2.097 170 E HA -0.233 4.121 4.350 0.006 0.000 0.196 170 E C 2.172 178.765 176.600 -0.012 0.000 1.000 170 E CA 1.972 58.349 56.400 -0.038 0.000 0.804 170 E CB -0.343 29.340 29.700 -0.029 0.000 0.740 170 E HN 0.566 nan 8.360 nan 0.000 0.454 171 I N 0.773 121.342 120.570 -0.001 0.000 2.286 171 I HA -0.194 3.979 4.170 0.006 0.000 0.245 171 I C 1.503 177.649 176.117 0.049 0.000 1.104 171 I CA 0.808 62.120 61.300 0.021 0.000 1.397 171 I CB -0.279 37.733 38.000 0.020 0.000 1.072 171 I HN 0.030 nan 8.210 nan 0.000 0.417 172 D N 1.428 121.867 120.400 0.064 0.000 2.123 172 D HA -0.169 4.474 4.640 0.006 0.000 0.196 172 D C 2.239 178.667 176.300 0.213 0.000 0.992 172 D CA 1.503 55.591 54.000 0.147 0.000 0.833 172 D CB -0.199 40.693 40.800 0.154 0.000 0.954 172 D HN 0.352 nan 8.370 nan 0.000 0.455 173 I N 0.896 121.538 120.570 0.119 0.000 2.252 173 I HA -0.206 3.968 4.170 0.006 0.000 0.245 173 I C 2.502 178.620 176.117 0.003 0.000 1.102 173 I CA 0.901 62.196 61.300 -0.010 0.000 1.385 173 I CB -0.179 37.759 38.000 -0.104 0.000 1.064 173 I HN -0.002 nan 8.210 nan 0.000 0.414 174 E N 1.375 121.590 120.200 0.024 0.000 2.058 174 E HA -0.285 4.069 4.350 0.006 0.000 0.194 174 E C 2.298 178.933 176.600 0.060 0.000 0.997 174 E CA 1.529 57.949 56.400 0.034 0.000 0.801 174 E CB -0.052 29.665 29.700 0.028 0.000 0.746 174 E HN 0.483 nan 8.360 nan 0.000 0.450 175 A N 0.931 123.796 122.820 0.076 0.000 1.883 175 A HA -0.207 4.116 4.320 0.006 0.000 0.217 175 A C 2.170 179.825 177.584 0.117 0.000 1.186 175 A CA 1.569 53.661 52.037 0.092 0.000 0.624 175 A CB -0.662 18.394 19.000 0.094 0.000 0.822 175 A HN 0.400 nan 8.150 nan 0.000 0.444 176 I N -0.475 120.176 120.570 0.134 0.000 2.394 176 I HA -0.165 4.009 4.170 0.006 0.000 0.251 176 I C 2.501 178.722 176.117 0.173 0.000 1.136 176 I CA 1.213 62.602 61.300 0.149 0.000 1.425 176 I CB -0.255 37.815 38.000 0.116 0.000 1.079 176 I HN 0.237 nan 8.210 nan 0.000 0.425 177 R N 0.032 120.606 120.500 0.124 0.000 2.075 177 R HA -0.124 4.219 4.340 0.006 0.000 0.232 177 R C 2.240 178.653 176.300 0.188 0.000 1.126 177 R CA 1.260 57.461 56.100 0.169 0.000 0.963 177 R CB -0.274 30.083 30.300 0.095 0.000 0.858 177 R HN 0.338 nan 8.270 nan 0.000 0.435 178 K N 0.212 120.689 120.400 0.129 0.000 2.097 178 K HA -0.071 4.253 4.320 0.006 0.000 0.205 178 K C 2.087 178.756 176.600 0.115 0.000 1.050 178 K CA 1.109 57.456 56.287 0.100 0.000 0.938 178 K CB -0.055 32.488 32.500 0.072 0.000 0.718 178 K HN -0.014 nan 8.250 nan 0.000 0.442 179 V N 1.029 121.035 119.914 0.152 0.000 2.295 179 V HA -0.265 3.859 4.120 0.006 0.000 0.246 179 V C 1.971 178.201 176.094 0.227 0.000 1.049 179 V CA 1.652 64.054 62.300 0.170 0.000 1.024 179 V CB -0.543 31.393 31.823 0.188 0.000 0.648 179 V HN 0.562 nan 8.190 nan 0.000 0.447 180 W N 0.836 122.179 121.300 0.071 0.000 2.358 180 W HA -0.164 4.499 4.660 0.006 0.000 0.303 180 W C 2.360 178.908 176.519 0.047 0.000 1.208 180 W CA 1.532 58.918 57.345 0.069 0.000 1.274 180 W CB 0.016 29.523 29.460 0.077 0.000 1.138 180 W HN 0.275 nan 8.180 nan 0.000 0.515 181 E N 0.663 120.850 120.200 -0.023 0.000 2.118 181 E HA -0.193 4.161 4.350 0.006 0.000 0.195 181 E C 2.288 178.789 176.600 -0.165 0.000 0.992 181 E CA 1.629 57.935 56.400 -0.156 0.000 0.804 181 E CB -0.846 28.838 29.700 -0.026 0.000 0.741 181 E HN 0.362 nan 8.360 nan 0.000 0.458 182 A N 0.700 123.476 122.820 -0.073 0.000 1.930 182 A HA -0.108 4.215 4.320 0.006 0.000 0.217 182 A C 2.280 179.811 177.584 -0.088 0.000 1.175 182 A CA 1.851 53.854 52.037 -0.056 0.000 0.627 182 A CB -0.154 18.848 19.000 0.002 0.000 0.815 182 A HN 0.206 nan 8.150 nan 0.000 0.443 183 V N -2.111 117.735 119.914 -0.114 0.000 3.477 183 V HA 0.218 4.342 4.120 0.006 0.000 0.297 183 V C 0.657 176.604 176.094 -0.245 0.000 1.433 183 V CA 0.065 62.307 62.300 -0.097 0.000 1.052 183 V CB -0.926 30.920 31.823 0.038 0.000 0.895 183 V HN 0.597 nan 8.190 nan 0.000 0.438 184 R N 1.102 121.232 120.500 -0.617 0.000 2.585 184 R HA 0.459 4.803 4.340 0.006 0.000 0.275 184 R C 1.134 177.184 176.300 -0.417 0.000 1.018 184 R CA 0.732 56.251 56.100 -0.968 0.000 1.072 184 R CB -0.021 29.244 30.300 -1.724 0.000 0.953 184 R HN 0.913 nan 8.270 nan 0.000 0.419 185 G N 1.540 110.196 108.800 -0.240 0.000 2.199 185 G HA2 -0.388 3.576 3.960 0.006 0.000 0.254 185 G HA3 -0.388 3.576 3.960 0.006 0.000 0.254 185 G C 0.816 175.687 174.900 -0.047 0.000 0.982 185 G CA 0.607 45.647 45.100 -0.100 0.000 0.632 185 G HN 0.853 nan 8.290 nan 0.000 0.529 186 T N -1.856 112.673 114.554 -0.042 0.000 3.067 186 T HA 0.412 4.766 4.350 0.006 0.000 0.257 186 T C 2.532 177.256 174.700 0.040 0.000 1.105 186 T CA 1.733 63.834 62.100 0.001 0.000 1.104 186 T CB 0.163 69.036 68.868 0.008 0.000 0.925 186 T HN 2.238 nan 8.240 nan 0.000 0.498 187 G N 1.319 110.159 108.800 0.065 0.000 2.179 187 G HA2 -0.251 3.712 3.960 0.006 0.000 0.260 187 G HA3 -0.251 3.712 3.960 0.006 0.000 0.260 187 G C 0.080 175.054 174.900 0.123 0.000 0.977 187 G CA 0.114 45.272 45.100 0.097 0.000 0.641 187 G HN 0.777 nan 8.290 nan 0.000 0.533 188 I N 1.742 122.392 120.570 0.134 0.000 2.648 188 I HA 0.478 4.651 4.170 0.006 0.000 0.284 188 I C 1.027 177.256 176.117 0.186 0.000 1.153 188 I CA 0.101 61.495 61.300 0.157 0.000 1.426 188 I CB 0.687 38.783 38.000 0.160 0.000 1.381 188 I HN 0.458 nan 8.210 nan 0.000 0.571 189 A N 7.663 130.581 122.820 0.163 0.000 2.340 189 A HA 0.534 4.858 4.320 0.006 0.000 0.268 189 A C -0.881 176.790 177.584 0.145 0.000 1.100 189 A CA -0.428 51.693 52.037 0.140 0.000 0.803 189 A CB 0.874 19.938 19.000 0.106 0.000 1.043 189 A HN 0.652 nan 8.150 nan 0.000 0.488 190 L N 1.435 122.730 121.223 0.121 0.000 2.385 190 L HA 0.742 5.086 4.340 0.006 0.000 0.273 190 L C -0.066 176.846 176.870 0.069 0.000 0.990 190 L CA 0.057 54.977 54.840 0.134 0.000 0.821 190 L CB 1.677 43.855 42.059 0.198 0.000 1.279 190 L HN 0.895 nan 8.230 nan 0.000 0.412 191 A N 3.961 126.798 122.820 0.027 0.000 2.355 191 A HA 0.923 5.246 4.320 0.006 0.000 0.317 191 A C -0.893 176.663 177.584 -0.046 0.000 1.094 191 A CA -0.183 51.819 52.037 -0.057 0.000 0.764 191 A CB 1.466 20.368 19.000 -0.163 0.000 1.230 191 A HN 0.978 nan 8.150 nan 0.000 0.448 192 A N 2.152 124.906 122.820 -0.110 0.000 2.256 192 A HA 0.584 4.908 4.320 0.006 0.000 0.317 192 A C -0.827 176.560 177.584 -0.328 0.000 1.318 192 A CA -0.365 51.548 52.037 -0.208 0.000 0.894 192 A CB 0.274 19.073 19.000 -0.335 0.000 1.165 192 A HN 0.689 nan 8.150 nan 0.000 0.525 193 D N 2.864 123.074 120.400 -0.317 0.000 2.412 193 D HA 0.394 5.038 4.640 0.006 0.000 0.224 193 D C 1.248 177.191 176.300 -0.594 0.000 1.093 193 D CA 0.339 54.108 54.000 -0.386 0.000 0.850 193 D CB 1.317 41.978 40.800 -0.230 0.000 1.046 193 D HN 0.471 nan 8.370 nan 0.000 0.507 194 G N 2.989 111.221 108.800 -0.946 0.000 2.650 194 G HA2 -0.167 3.797 3.960 0.006 0.000 0.214 194 G HA3 -0.167 3.797 3.960 0.006 0.000 0.214 194 G C 0.740 175.153 174.900 -0.812 0.000 1.136 194 G CA -0.304 43.973 45.100 -1.372 0.000 0.789 194 G HN 0.754 nan 8.290 nan 0.000 0.536 195 N N -0.042 118.321 118.700 -0.561 0.000 2.707 195 N HA -0.219 4.524 4.740 0.006 0.000 0.253 195 N C 0.798 176.060 175.510 -0.412 0.000 0.998 195 N CA 0.671 53.454 53.050 -0.444 0.000 0.751 195 N CB -0.515 37.726 38.487 -0.411 0.000 0.920 195 N HN 0.544 nan 8.380 nan 0.000 0.539 196 R N -4.433 115.833 120.500 -0.390 0.000 3.994 196 R HA -0.210 4.133 4.340 0.006 0.000 0.403 196 R C 1.285 177.437 176.300 -0.246 0.000 1.126 196 R CA 0.967 56.900 56.100 -0.279 0.000 1.143 196 R CB -2.049 28.119 30.300 -0.220 0.000 1.695 196 R HN 0.521 nan 8.270 nan 0.000 0.555 197 G N -0.788 107.802 108.800 -0.349 0.000 2.880 197 G HA2 -0.018 3.945 3.960 0.006 0.000 0.209 197 G HA3 -0.018 3.945 3.960 0.006 0.000 0.209 197 G C -0.076 174.834 174.900 0.017 0.000 1.157 197 G CA 0.000 44.978 45.100 -0.204 0.000 0.779 197 G HN 0.113 nan 8.290 nan 0.000 0.539 198 W N 1.897 123.115 121.300 -0.136 0.000 2.520 198 W HA 0.476 5.140 4.660 0.006 0.000 0.323 198 W C 0.598 177.065 176.519 -0.087 0.000 1.062 198 W CA -1.809 55.464 57.345 -0.121 0.000 1.215 198 W CB 0.277 29.642 29.460 -0.159 0.000 1.340 198 W HN -0.010 nan 8.180 nan 0.000 0.516 199 T N -1.831 112.817 114.554 0.156 0.000 2.855 199 T HA 0.037 4.390 4.350 0.006 0.000 0.314 199 T C 1.489 176.237 174.700 0.080 0.000 1.077 199 T CA 0.576 62.722 62.100 0.078 0.000 1.095 199 T CB 0.932 69.822 68.868 0.036 0.000 0.987 199 T HN 0.526 nan 8.240 nan 0.000 0.546 200 T N -0.682 113.902 114.554 0.051 0.000 2.803 200 T HA -0.237 4.117 4.350 0.006 0.000 0.269 200 T C 1.903 176.618 174.700 0.024 0.000 1.052 200 T CA 1.149 63.275 62.100 0.044 0.000 1.136 200 T CB -0.479 68.405 68.868 0.027 0.000 0.864 200 T HN 0.730 nan 8.240 nan 0.000 0.467 201 R N 1.374 121.879 120.500 0.008 0.000 2.113 201 R HA -0.190 4.154 4.340 0.006 0.000 0.244 201 R C 1.710 177.986 176.300 -0.040 0.000 1.142 201 R CA 2.361 58.453 56.100 -0.013 0.000 0.953 201 R CB -0.500 29.790 30.300 -0.017 0.000 0.860 201 R HN 0.382 nan 8.270 nan 0.000 0.438 202 D N -0.332 120.028 120.400 -0.067 0.000 2.213 202 D HA 0.014 4.658 4.640 0.006 0.000 0.205 202 D C 1.679 177.829 176.300 -0.250 0.000 0.961 202 D CA 1.171 55.057 54.000 -0.191 0.000 0.853 202 D CB -0.101 40.534 40.800 -0.275 0.000 0.967 202 D HN 0.392 nan 8.370 nan 0.000 0.496 203 A N 0.811 123.591 122.820 -0.066 0.000 1.898 203 A HA -0.095 4.229 4.320 0.006 0.000 0.216 203 A C 2.306 179.933 177.584 0.071 0.000 1.181 203 A CA 0.774 52.850 52.037 0.066 0.000 0.620 203 A CB -0.728 18.423 19.000 0.252 0.000 0.819 203 A HN 0.184 nan 8.150 nan 0.000 0.442 204 L N -1.002 120.245 121.223 0.040 0.000 2.042 204 L HA -0.214 4.129 4.340 0.006 0.000 0.210 204 L C 2.822 179.713 176.870 0.035 0.000 1.076 204 L CA 1.939 56.805 54.840 0.042 0.000 0.749 204 L CB -0.491 41.579 42.059 0.017 0.000 0.893 204 L HN 0.497 nan 8.230 nan 0.000 0.432 205 R N -0.224 120.270 120.500 -0.010 0.000 2.075 205 R HA -0.212 4.131 4.340 0.006 0.000 0.232 205 R C 2.411 178.695 176.300 -0.026 0.000 1.126 205 R CA 1.487 57.568 56.100 -0.031 0.000 0.963 205 R CB -0.379 29.878 30.300 -0.073 0.000 0.858 205 R HN 0.169 nan 8.270 nan 0.000 0.435 206 F N 0.775 120.591 119.950 -0.223 0.000 2.095 206 F HA -0.245 4.286 4.527 0.006 0.000 0.298 206 F C 2.622 178.410 175.800 -0.019 0.000 1.104 206 F CA 2.136 59.984 58.000 -0.254 0.000 1.232 206 F CB -0.520 38.144 39.000 -0.561 0.000 0.987 206 F HN 0.049 nan 8.300 nan 0.000 0.475 207 S N -0.243 115.584 115.700 0.211 0.000 2.357 207 S HA -0.195 4.279 4.470 0.006 0.000 0.221 207 S C 2.319 177.044 174.600 0.207 0.000 1.031 207 S CA 1.231 59.595 58.200 0.274 0.000 0.982 207 S CB -0.454 62.968 63.200 0.371 0.000 0.853 207 S HN 0.468 nan 8.310 nan 0.000 0.458 208 R N 0.693 121.262 120.500 0.115 0.000 2.091 208 R HA -0.069 4.274 4.340 0.006 0.000 0.238 208 R C 2.032 178.352 176.300 0.032 0.000 1.136 208 R CA 1.870 58.014 56.100 0.073 0.000 0.959 208 R CB -0.243 30.080 30.300 0.040 0.000 0.856 208 R HN 0.514 nan 8.270 nan 0.000 0.437 209 E N -1.067 119.126 120.200 -0.011 0.000 2.347 209 E HA -0.088 4.266 4.350 0.006 0.000 0.196 209 E C 0.261 176.832 176.600 -0.048 0.000 1.008 209 E CA 0.548 56.920 56.400 -0.045 0.000 0.852 209 E CB 0.311 29.958 29.700 -0.088 0.000 0.783 209 E HN 0.362 nan 8.360 nan 0.000 0.505 210 C N 1.373 120.659 119.300 -0.023 0.000 2.814 210 C HA 0.215 4.679 4.460 0.006 0.000 0.242 210 C C -1.443 173.546 174.990 -0.001 0.000 1.704 210 C CA -1.111 57.884 59.018 -0.038 0.000 1.608 210 C CB -0.153 27.544 27.740 -0.071 0.000 2.939 210 C HN 0.282 nan 8.230 nan 0.000 0.512 211 P HA -0.114 nan 4.420 nan 0.000 0.218 211 P C 0.610 177.763 177.300 -0.245 0.000 1.148 211 P CA 1.688 64.686 63.100 -0.169 0.000 0.822 211 P CB 0.225 31.845 31.700 -0.134 0.000 0.784 212 D N -0.577 119.717 120.400 -0.176 0.000 2.328 212 D HA 0.153 4.797 4.640 0.006 0.000 0.221 212 D C 0.720 176.817 176.300 -0.338 0.000 1.072 212 D CA 0.143 54.035 54.000 -0.179 0.000 0.850 212 D CB 0.313 41.080 40.800 -0.055 0.000 0.922 212 D HN 0.291 nan 8.370 nan 0.000 0.516 213 I N 2.942 123.224 120.570 -0.479 0.000 2.312 213 I HA 0.146 4.319 4.170 0.006 0.000 0.290 213 I C -1.989 173.636 176.117 -0.820 0.000 1.008 213 I CA -1.875 58.884 61.300 -0.902 0.000 1.226 213 I CB 1.886 39.533 38.000 -0.588 0.000 1.371 213 I HN -0.349 nan 8.210 nan 0.000 0.468 214 P HA 0.109 nan 4.420 nan 0.000 0.214 214 P C -0.479 176.646 177.300 -0.292 0.000 1.807 214 P CA -0.274 62.536 63.100 -0.483 0.000 0.921 214 P CB -0.734 30.753 31.700 -0.354 0.000 1.835 215 F N 0.167 120.045 119.950 -0.120 0.000 2.380 215 F HA 0.462 4.993 4.527 0.006 0.000 0.325 215 F C 0.609 176.380 175.800 -0.048 0.000 1.136 215 F CA -1.677 56.272 58.000 -0.085 0.000 1.171 215 F CB -0.303 38.658 39.000 -0.064 0.000 1.230 215 F HN -0.059 nan 8.300 nan 0.000 0.554 219 Q N 3.980 123.690 119.800 -0.151 0.000 2.413 219 Q HA -0.164 4.179 4.340 0.006 0.000 0.364 219 Q C -1.860 173.944 176.000 -0.326 0.000 1.359 219 Q CA 1.157 56.845 55.803 -0.192 0.000 1.097 219 Q CB -0.222 28.415 28.738 -0.168 0.000 1.286 219 Q HN 0.493 nan 8.270 nan 0.000 0.358 220 P HA -0.097 nan 4.420 nan 0.000 0.217 220 P C 0.062 177.170 177.300 -0.319 0.000 1.150 220 P CA 0.985 63.799 63.100 -0.476 0.000 0.832 220 P CB 0.293 31.928 31.700 -0.108 0.000 0.787 221 C N -1.274 117.933 119.300 -0.155 0.000 2.668 221 C HA 0.344 4.808 4.460 0.006 0.000 0.355 221 C C 2.073 177.007 174.990 -0.093 0.000 1.277 221 C CA -0.313 58.660 59.018 -0.075 0.000 1.787 221 C CB 0.449 28.182 27.740 -0.011 0.000 2.233 221 C HN 0.125 nan 8.230 nan 0.000 0.495 222 N N 0.350 119.015 118.700 -0.057 0.000 2.416 222 N HA -0.017 4.727 4.740 0.006 0.000 0.177 222 N C 0.370 175.861 175.510 -0.031 0.000 1.036 222 N CA 0.926 53.939 53.050 -0.061 0.000 0.901 222 N CB 0.216 38.677 38.487 -0.044 0.000 0.976 222 N HN 0.831 nan 8.380 nan 0.000 0.444 223 S N -2.389 113.310 115.700 -0.001 0.000 2.627 223 S HA 0.284 4.758 4.470 0.006 0.000 0.283 223 S C 0.507 175.162 174.600 0.092 0.000 1.127 223 S CA -0.866 57.365 58.200 0.052 0.000 0.863 223 S CB 0.361 63.597 63.200 0.060 0.000 1.121 223 S HN 0.100 nan 8.310 nan 0.000 0.479 224 F N 1.537 121.481 119.950 -0.011 0.000 2.126 224 F HA -0.057 4.474 4.527 0.006 0.000 0.299 224 F C 2.127 177.928 175.800 0.001 0.000 1.096 224 F CA 2.097 60.097 58.000 0.000 0.000 1.255 224 F CB -0.188 38.816 39.000 0.007 0.000 0.997 224 F HN 0.758 nan 8.300 nan 0.000 0.479 225 E N 0.127 120.490 120.200 0.272 0.000 2.153 225 E HA -0.197 4.157 4.350 0.006 0.000 0.194 225 E C 1.731 178.368 176.600 0.063 0.000 0.988 225 E CA 1.444 57.946 56.400 0.169 0.000 0.811 225 E CB -0.317 29.456 29.700 0.121 0.000 0.746 225 E HN 0.384 nan 8.360 nan 0.000 0.466 226 D N -0.109 120.314 120.400 0.037 0.000 2.149 226 D HA -0.064 4.580 4.640 0.006 0.000 0.201 226 D C 1.818 178.104 176.300 -0.024 0.000 0.972 226 D CA 0.582 54.587 54.000 0.008 0.000 0.835 226 D CB -0.045 40.761 40.800 0.009 0.000 0.966 226 D HN 0.152 nan 8.370 nan 0.000 0.476 227 L N 0.723 121.902 121.223 -0.073 0.000 2.046 227 L HA -0.155 4.188 4.340 0.006 0.000 0.208 227 L C 2.242 179.037 176.870 -0.125 0.000 1.077 227 L CA 1.180 55.943 54.840 -0.129 0.000 0.747 227 L CB -0.399 41.512 42.059 -0.247 0.000 0.896 227 L HN 0.045 nan 8.230 nan 0.000 0.432 228 E N 0.186 120.312 120.200 -0.122 0.000 2.110 228 E HA -0.219 4.134 4.350 0.006 0.000 0.193 228 E C 2.303 178.888 176.600 -0.026 0.000 0.988 228 E CA 1.111 57.471 56.400 -0.065 0.000 0.804 228 E CB -0.148 29.558 29.700 0.009 0.000 0.745 228 E HN 0.511 nan 8.360 nan 0.000 0.458 229 A N 1.716 124.529 122.820 -0.011 0.000 1.877 229 A HA -0.173 4.150 4.320 0.006 0.000 0.216 229 A C 2.282 179.860 177.584 -0.010 0.000 1.186 229 A CA 1.543 53.579 52.037 -0.002 0.000 0.620 229 A CB -0.722 18.283 19.000 0.007 0.000 0.822 229 A HN 0.408 nan 8.150 nan 0.000 0.443 230 I N -3.675 116.888 120.570 -0.011 0.000 2.852 230 I HA 0.060 4.233 4.170 0.006 0.000 0.264 230 I C 2.198 178.303 176.117 -0.021 0.000 1.179 230 I CA 1.319 62.616 61.300 -0.005 0.000 1.480 230 I CB -0.265 37.748 38.000 0.021 0.000 1.111 230 I HN 0.148 nan 8.210 nan 0.000 0.441 231 R N 3.138 123.618 120.500 -0.033 0.000 2.112 231 R HA -0.116 4.227 4.340 0.006 0.000 0.242 231 R C -0.571 175.697 176.300 -0.053 0.000 1.137 231 R CA 2.593 58.668 56.100 -0.041 0.000 0.944 231 R CB -2.208 28.059 30.300 -0.055 0.000 0.857 231 R HN 0.341 nan 8.270 nan 0.000 0.435 232 P HA -0.017 nan 4.420 nan 0.000 0.242 232 P C 0.364 177.594 177.300 -0.116 0.000 1.197 232 P CA 1.033 64.093 63.100 -0.068 0.000 0.765 232 P CB 0.128 31.804 31.700 -0.040 0.000 0.936 233 L N -1.810 119.346 121.223 -0.112 0.000 2.906 233 L HA 0.268 4.611 4.340 0.006 0.000 0.255 233 L C 0.525 177.301 176.870 -0.157 0.000 1.166 233 L CA -0.206 54.555 54.840 -0.132 0.000 0.977 233 L CB 0.575 42.600 42.059 -0.057 0.000 1.313 233 L HN -0.057 nan 8.230 nan 0.000 0.549 234 C N -0.204 119.002 119.300 -0.156 0.000 2.340 234 C HA 0.391 4.854 4.460 0.006 0.000 0.323 234 C C 1.472 176.385 174.990 -0.129 0.000 1.260 234 C CA -0.430 58.555 59.018 -0.055 0.000 1.464 234 C CB 0.351 28.128 27.740 0.060 0.000 2.156 234 C HN 0.356 nan 8.230 nan 0.000 0.476 235 H N 2.343 121.431 119.070 0.031 0.000 2.539 235 H HA 0.113 4.673 4.556 0.006 0.000 0.267 235 H C 0.161 175.398 175.328 -0.151 0.000 0.982 235 H CA 0.593 56.600 56.048 -0.069 0.000 1.146 235 H CB -0.037 29.648 29.762 -0.127 0.000 1.382 235 H HN 0.709 nan 8.280 nan 0.000 0.577 236 H N 0.154 119.252 119.070 0.047 0.000 2.562 236 H HA 0.378 4.937 4.556 0.006 0.000 0.352 236 H C 0.322 175.670 175.328 0.033 0.000 1.125 236 H CA -0.030 56.014 56.048 -0.006 0.000 1.379 236 H CB 0.950 30.727 29.762 0.025 0.000 1.464 236 H HN 0.218 nan 8.280 nan 0.000 0.563 237 A N 2.421 125.323 122.820 0.137 0.000 2.520 237 A HA 0.255 4.578 4.320 0.006 0.000 0.235 237 A C -0.524 177.137 177.584 0.128 0.000 1.065 237 A CA -0.104 52.003 52.037 0.116 0.000 0.764 237 A CB -0.086 18.977 19.000 0.105 0.000 1.002 237 A HN 0.497 nan 8.150 nan 0.000 0.502 238 L N 2.451 123.758 121.223 0.140 0.000 2.333 238 L HA 0.683 5.026 4.340 0.006 0.000 0.280 238 L C -1.267 175.745 176.870 0.237 0.000 1.004 238 L CA -0.295 54.614 54.840 0.116 0.000 0.820 238 L CB 1.058 43.141 42.059 0.039 0.000 1.247 238 L HN 0.656 nan 8.230 nan 0.000 0.416 242 E N 1.109 121.309 120.200 -0.001 0.000 2.130 242 E HA -0.105 4.248 4.350 0.006 0.000 0.196 242 E C 1.112 177.725 176.600 0.021 0.000 0.998 242 E CA 1.560 57.951 56.400 -0.014 0.000 0.806 242 E CB -0.087 29.555 29.700 -0.095 0.000 0.738 242 E HN 0.335 nan 8.360 nan 0.000 0.459 243 D N -0.208 120.222 120.400 0.050 0.000 2.371 243 D HA -0.035 4.609 4.640 0.006 0.000 0.221 243 D C 0.689 177.081 176.300 0.153 0.000 0.986 243 D CA 0.627 54.696 54.000 0.115 0.000 0.899 243 D CB -0.143 40.760 40.800 0.172 0.000 0.902 243 D HN 0.147 nan 8.370 nan 0.000 0.530 244 G N 1.046 109.923 108.800 0.129 0.000 3.213 244 G HA2 0.111 4.074 3.960 0.006 0.000 0.263 244 G HA3 0.111 4.074 3.960 0.006 0.000 0.263 244 G C 1.162 176.075 174.900 0.021 0.000 0.829 244 G CA -0.179 44.986 45.100 0.108 0.000 1.983 244 G HN 0.088 nan 8.290 nan 0.000 0.616 245 T N -2.225 112.350 114.554 0.034 0.000 3.081 245 T HA 0.308 4.662 4.350 0.006 0.000 0.250 245 T C 1.058 175.753 174.700 -0.009 0.000 1.100 245 T CA 0.374 62.480 62.100 0.010 0.000 1.038 245 T CB 0.069 68.945 68.868 0.013 0.000 0.962 245 T HN 0.713 nan 8.240 nan 0.000 0.516 246 S N -0.613 115.078 115.700 -0.016 0.000 2.587 246 S HA 0.525 4.998 4.470 0.006 0.000 0.269 246 S C 0.401 174.992 174.600 -0.015 0.000 1.154 246 S CA -1.034 57.143 58.200 -0.038 0.000 0.824 246 S CB 0.798 63.974 63.200 -0.039 0.000 1.118 246 S HN 0.041 nan 8.310 nan 0.000 0.462 247 L N 1.195 122.408 121.223 -0.016 0.000 2.083 247 L HA -0.098 4.246 4.340 0.006 0.000 0.209 247 L C 2.704 179.630 176.870 0.092 0.000 1.083 247 L CA 1.901 56.804 54.840 0.105 0.000 0.752 247 L CB -0.804 41.356 42.059 0.170 0.000 0.899 247 L HN 0.885 nan 8.230 nan 0.000 0.433 248 N N -0.136 118.579 118.700 0.026 0.000 2.061 248 N HA -0.194 4.550 4.740 0.006 0.000 0.193 248 N C 1.680 177.200 175.510 0.017 0.000 1.030 248 N CA 2.265 55.316 53.050 0.003 0.000 0.856 248 N CB -0.131 38.342 38.487 -0.023 0.000 1.023 248 N HN 0.119 nan 8.380 nan 0.000 0.424 249 T N -0.422 114.149 114.554 0.028 0.000 2.821 249 T HA -0.038 4.316 4.350 0.006 0.000 0.267 249 T C 1.947 176.763 174.700 0.194 0.000 1.046 249 T CA 1.045 63.184 62.100 0.065 0.000 1.139 249 T CB -0.356 68.545 68.868 0.056 0.000 0.871 249 T HN 0.033 nan 8.240 nan 0.000 0.454 250 V N 1.567 121.586 119.914 0.174 0.000 2.287 250 V HA -0.175 3.949 4.120 0.006 0.000 0.248 250 V C 2.369 178.599 176.094 0.226 0.000 1.053 250 V CA 1.571 64.009 62.300 0.231 0.000 1.027 250 V CB -0.602 31.290 31.823 0.115 0.000 0.646 250 V HN 0.492 nan 8.190 nan 0.000 0.447 251 I N -0.122 120.512 120.570 0.106 0.000 2.208 251 I HA -0.269 3.904 4.170 0.006 0.000 0.245 251 I C 2.511 178.671 176.117 0.071 0.000 1.097 251 I CA 1.949 63.253 61.300 0.007 0.000 1.363 251 I CB -0.690 37.234 38.000 -0.127 0.000 1.051 251 I HN 0.340 nan 8.210 nan 0.000 0.413 252 T N 0.673 115.292 114.554 0.108 0.000 2.708 252 T HA -0.175 4.178 4.350 0.006 0.000 0.266 252 T C 2.057 176.916 174.700 0.265 0.000 1.037 252 T CA 1.529 63.718 62.100 0.149 0.000 1.146 252 T CB -0.338 68.588 68.868 0.096 0.000 0.865 252 T HN 0.496 nan 8.240 nan 0.000 0.435 253 A N 1.327 124.364 122.820 0.362 0.000 1.898 253 A HA 0.228 4.552 4.320 0.006 0.000 0.216 253 A C 2.627 180.328 177.584 0.196 0.000 1.181 253 A CA 1.759 53.969 52.037 0.288 0.000 0.620 253 A CB -1.076 18.113 19.000 0.315 0.000 0.819 253 A HN 0.502 nan 8.150 nan 0.000 0.442 254 A N -0.143 122.838 122.820 0.268 0.000 1.873 254 A HA 0.224 4.547 4.320 0.006 0.000 0.215 254 A C 2.519 180.165 177.584 0.104 0.000 1.186 254 A CA 1.971 54.133 52.037 0.208 0.000 0.616 254 A CB -1.090 18.056 19.000 0.242 0.000 0.823 254 A HN 1.051 nan 8.150 nan 0.000 0.442 255 A N -0.235 122.634 122.820 0.080 0.000 1.933 255 A HA -0.101 4.223 4.320 0.006 0.000 0.218 255 A C 2.253 179.866 177.584 0.048 0.000 1.175 255 A CA 2.367 54.429 52.037 0.042 0.000 0.628 255 A CB -1.283 17.729 19.000 0.018 0.000 0.814 255 A HN 0.820 nan 8.150 nan 0.000 0.444 256 T N -3.740 110.856 114.554 0.070 0.000 3.169 256 T HA 0.211 4.564 4.350 0.006 0.000 0.250 256 T C 0.618 175.338 174.700 0.034 0.000 1.111 256 T CA 0.788 62.923 62.100 0.058 0.000 1.010 256 T CB -0.497 68.424 68.868 0.089 0.000 0.984 256 T HN 0.585 nan 8.240 nan 0.000 0.537 257 S N 0.276 115.994 115.700 0.030 0.000 3.521 257 S HA -0.148 4.325 4.470 0.006 0.000 0.362 257 S C 0.863 175.450 174.600 -0.022 0.000 1.044 257 S CA 0.536 58.739 58.200 0.006 0.000 1.091 257 S CB -2.089 61.116 63.200 0.009 0.000 0.908 257 S HN 0.580 nan 8.310 nan 0.000 0.473 258 L N 0.710 121.909 121.223 -0.039 0.000 2.141 258 L HA 0.130 4.474 4.340 0.006 0.000 0.209 258 L C 0.876 177.667 176.870 -0.131 0.000 1.094 258 L CA 2.036 56.814 54.840 -0.103 0.000 0.763 258 L CB 0.031 41.977 42.059 -0.189 0.000 0.908 258 L HN 0.615 nan 8.230 nan 0.000 0.437 259 V N -4.995 114.827 119.914 -0.154 0.000 3.040 259 V HA 0.507 4.630 4.120 0.006 0.000 0.312 259 V C -0.062 175.922 176.094 -0.183 0.000 1.115 259 V CA -0.695 61.479 62.300 -0.210 0.000 0.998 259 V CB 1.694 33.258 31.823 -0.431 0.000 1.042 259 V HN 0.034 nan 8.190 nan 0.000 0.433 260 D N 1.343 121.673 120.400 -0.117 0.000 2.369 260 D HA 0.449 5.093 4.640 0.006 0.000 0.211 260 D C 0.647 176.793 176.300 -0.257 0.000 1.077 260 D CA 1.315 55.284 54.000 -0.052 0.000 0.842 260 D CB 1.395 42.282 40.800 0.144 0.000 0.947 260 D HN 1.124 nan 8.370 nan 0.000 0.509 261 G N 0.002 108.361 108.800 -0.734 0.000 2.322 261 G HA2 0.408 4.371 3.960 0.006 0.000 0.295 261 G HA3 0.408 4.371 3.960 0.006 0.000 0.295 261 G C -2.000 172.118 174.900 -1.304 0.000 1.369 261 G CA -0.931 43.445 45.100 -1.205 0.000 0.821 261 G HN -0.011 nan 8.290 nan 0.000 0.536 262 F N -0.197 119.450 119.950 -0.505 0.000 2.578 262 F HA 0.687 5.218 4.527 0.006 0.000 0.311 262 F C 0.841 176.698 175.800 0.095 0.000 1.094 262 F CA -0.082 57.891 58.000 -0.044 0.000 0.923 262 F CB 2.483 41.632 39.000 0.249 0.000 1.230 262 F HN 0.794 nan 8.300 nan 0.000 0.450 266 V N 0.902 120.861 119.914 0.074 0.000 2.332 266 V HA -0.286 3.838 4.120 0.006 0.000 0.248 266 V C 2.217 178.373 176.094 0.103 0.000 1.055 266 V CA 2.656 65.003 62.300 0.078 0.000 1.038 266 V CB -0.513 31.370 31.823 0.101 0.000 0.651 266 V HN 0.958 nan 8.190 nan 0.000 0.450 267 S N 0.460 116.238 115.700 0.129 0.000 2.402 267 S HA -0.253 4.221 4.470 0.006 0.000 0.229 267 S C 2.068 176.769 174.600 0.168 0.000 1.021 267 S CA 1.496 59.799 58.200 0.172 0.000 0.974 267 S CB -0.507 62.819 63.200 0.211 0.000 0.800 267 S HN 0.590 nan 8.310 nan 0.000 0.484 268 R N 0.461 121.027 120.500 0.110 0.000 2.081 268 R HA 0.091 4.434 4.340 0.006 0.000 0.235 268 R C 2.030 178.364 176.300 0.056 0.000 1.131 268 R CA 1.422 57.569 56.100 0.079 0.000 0.960 268 R CB -0.378 29.942 30.300 0.033 0.000 0.856 268 R HN 0.460 nan 8.270 nan 0.000 0.436 269 I N -0.213 120.371 120.570 0.024 0.000 3.251 269 I HA 0.161 4.335 4.170 0.006 0.000 0.277 269 I C 0.826 177.014 176.117 0.118 0.000 1.268 269 I CA 1.286 62.589 61.300 0.006 0.000 1.449 269 I CB 0.743 38.693 38.000 -0.083 0.000 1.083 269 I HN 0.508 nan 8.210 nan 0.000 0.464 270 G N -0.296 108.618 108.800 0.189 0.000 2.138 270 G HA2 0.155 4.119 3.960 0.006 0.000 0.193 270 G HA3 0.155 4.119 3.960 0.006 0.000 0.193 270 G C 0.640 175.756 174.900 0.360 0.000 0.998 270 G CA -0.309 44.977 45.100 0.310 0.000 0.668 270 G HN 1.184 nan 8.290 nan 0.000 0.516 271 G N -1.748 107.189 108.800 0.229 0.000 2.371 271 G HA2 0.181 4.145 3.960 0.006 0.000 0.663 271 G HA3 0.181 4.145 3.960 0.006 0.000 0.663 271 G C 0.664 175.614 174.900 0.084 0.000 1.311 271 G CA -0.124 45.082 45.100 0.177 0.000 0.985 271 G HN 0.962 nan 8.290 nan 0.000 0.566 272 L N -0.156 121.075 121.223 0.014 0.000 2.131 272 L HA -0.114 4.229 4.340 0.006 0.000 0.210 272 L C 3.045 179.866 176.870 -0.081 0.000 1.092 272 L CA 2.216 56.982 54.840 -0.123 0.000 0.759 272 L CB -0.302 41.474 42.059 -0.473 0.000 0.903 272 L HN 0.730 nan 8.230 nan 0.000 0.435 273 Q N -0.313 119.482 119.800 -0.008 0.000 2.096 273 Q HA -0.138 4.205 4.340 0.006 0.000 0.204 273 Q C 0.976 176.840 176.000 -0.227 0.000 0.982 273 Q CA 1.481 57.219 55.803 -0.109 0.000 0.850 273 Q CB -0.031 28.527 28.738 -0.301 0.000 0.901 273 Q HN 0.415 nan 8.270 nan 0.000 0.422 277 A N 1.545 124.231 122.820 -0.224 0.000 1.902 277 A HA -0.062 4.261 4.320 0.006 0.000 0.217 277 A C 1.867 178.813 177.584 -1.063 0.000 1.181 277 A CA 1.526 53.220 52.037 -0.572 0.000 0.623 277 A CB -0.714 18.028 19.000 -0.430 0.000 0.818 277 A HN 0.381 nan 8.150 nan 0.000 0.443 278 F N 0.875 120.398 119.950 -0.712 0.000 2.095 278 F HA -0.224 4.306 4.527 0.006 0.000 0.298 278 F C 2.344 177.856 175.800 -0.481 0.000 1.104 278 F CA 2.202 59.863 58.000 -0.565 0.000 1.232 278 F CB -0.370 38.415 39.000 -0.359 0.000 0.987 278 F HN 0.238 nan 8.300 nan 0.000 0.475 279 R N 0.367 120.567 120.500 -0.501 0.000 2.096 279 R HA -0.203 4.140 4.340 0.006 0.000 0.240 279 R C 1.877 177.986 176.300 -0.317 0.000 1.139 279 R CA 2.297 58.150 56.100 -0.412 0.000 0.952 279 R CB -0.734 29.512 30.300 -0.091 0.000 0.854 279 R HN 0.293 nan 8.270 nan 0.000 0.436 280 D N -0.202 120.021 120.400 -0.296 0.000 2.144 280 D HA -0.142 4.502 4.640 0.006 0.000 0.200 280 D C 1.815 178.096 176.300 -0.031 0.000 0.978 280 D CA 1.016 54.925 54.000 -0.151 0.000 0.833 280 D CB -0.285 40.435 40.800 -0.133 0.000 0.961 280 D HN 0.200 nan 8.370 nan 0.000 0.470 281 F N 1.009 120.850 119.950 -0.181 0.000 2.102 281 F HA -0.133 4.398 4.527 0.006 0.000 0.298 281 F C 2.662 178.338 175.800 -0.207 0.000 1.105 281 F CA -0.142 57.753 58.000 -0.175 0.000 1.239 281 F CB -1.433 37.457 39.000 -0.184 0.000 0.991 281 F HN 0.066 nan 8.300 nan 0.000 0.474 282 C N 0.158 119.328 119.300 -0.215 0.000 2.425 282 C HA -0.038 4.425 4.460 0.006 0.000 0.277 282 C C 3.134 178.115 174.990 -0.015 0.000 1.280 282 C CA 0.840 59.759 59.018 -0.165 0.000 1.744 282 C CB -1.556 25.958 27.740 -0.377 0.000 1.989 282 C HN 0.506 nan 8.230 nan 0.000 0.491 283 A N 0.624 123.433 122.820 -0.018 0.000 1.902 283 A HA 0.065 4.388 4.320 0.006 0.000 0.217 283 A C 2.380 179.986 177.584 0.036 0.000 1.181 283 A CA 2.003 54.055 52.037 0.026 0.000 0.623 283 A CB -0.915 18.097 19.000 0.021 0.000 0.818 283 A HN 0.561 nan 8.150 nan 0.000 0.443 284 A N -0.722 122.126 122.820 0.046 0.000 1.940 284 A HA -0.138 4.186 4.320 0.006 0.000 0.219 284 A C 2.046 179.656 177.584 0.044 0.000 1.176 284 A CA 1.454 53.522 52.037 0.052 0.000 0.631 284 A CB -0.297 18.747 19.000 0.073 0.000 0.814 284 A HN 0.367 nan 8.150 nan 0.000 0.446 285 R N -1.286 119.243 120.500 0.048 0.000 2.334 285 R HA 0.070 4.413 4.340 0.006 0.000 0.216 285 R C 0.134 176.464 176.300 0.049 0.000 0.905 285 R CA 0.373 56.502 56.100 0.049 0.000 1.064 285 R CB -0.827 29.513 30.300 0.066 0.000 1.046 285 R HN 0.575 nan 8.270 nan 0.000 0.508 286 N N 0.861 119.590 118.700 0.048 0.000 2.740 286 N HA -0.181 4.562 4.740 0.006 0.000 0.248 286 N C -1.346 174.198 175.510 0.057 0.000 1.062 286 N CA 0.441 53.520 53.050 0.049 0.000 0.704 286 N CB -1.230 37.281 38.487 0.040 0.000 0.968 286 N HN 0.232 nan 8.380 nan 0.000 0.547 287 L N 0.353 121.621 121.223 0.076 0.000 2.298 287 L HA 0.532 4.876 4.340 0.006 0.000 0.284 287 L C -1.926 175.018 176.870 0.123 0.000 1.013 287 L CA -1.862 53.027 54.840 0.082 0.000 0.824 287 L CB 1.580 43.722 42.059 0.139 0.000 1.221 287 L HN -0.033 nan 8.230 nan 0.000 0.418 288 P HA 0.163 nan 4.420 nan 0.000 0.269 288 P C -1.389 175.981 177.300 0.117 0.000 1.215 288 P CA 0.063 63.203 63.100 0.068 0.000 0.780 288 P CB 0.526 32.281 31.700 0.092 0.000 0.898 289 H N -2.685 116.452 119.070 0.111 0.000 3.042 289 H HA 0.630 5.189 4.556 0.006 0.000 0.346 289 H C -0.665 174.808 175.328 0.241 0.000 1.294 289 H CA -1.013 55.163 56.048 0.213 0.000 1.141 289 H CB 0.355 30.342 29.762 0.374 0.000 1.872 289 H HN 0.373 nan 8.280 nan 0.000 0.541 290 T N -1.110 113.668 114.554 0.374 0.000 2.824 290 T HA 0.455 4.809 4.350 0.006 0.000 0.277 290 T C -0.206 174.760 174.700 0.444 0.000 0.975 290 T CA -0.594 61.718 62.100 0.353 0.000 0.966 290 T CB 0.836 69.949 68.868 0.409 0.000 1.054 290 T HN 0.719 nan 8.240 nan 0.000 0.533 291 C N 2.472 121.992 119.300 0.367 0.000 3.002 291 C HA 0.556 5.020 4.460 0.006 0.000 0.248 291 C C -0.580 174.572 174.990 0.269 0.000 1.153 291 C CA -0.795 58.411 59.018 0.314 0.000 1.502 291 C CB -1.383 26.510 27.740 0.254 0.000 1.805 291 C HN 0.850 nan 8.230 nan 0.000 0.450 292 D N 0.608 121.169 120.400 0.268 0.000 2.553 292 D HA 0.617 5.260 4.640 0.006 0.000 0.249 292 D C -0.721 175.710 176.300 0.219 0.000 1.062 292 D CA -0.190 53.980 54.000 0.283 0.000 1.085 292 D CB 1.543 42.533 40.800 0.316 0.000 1.350 292 D HN 0.355 nan 8.370 nan 0.000 0.575 293 D N -1.987 118.566 120.400 0.256 0.000 2.652 293 D HA 0.564 5.207 4.640 0.006 0.000 0.285 293 D C 0.335 176.769 176.300 0.222 0.000 1.173 293 D CA -0.633 53.489 54.000 0.203 0.000 0.981 293 D CB 1.938 42.844 40.800 0.178 0.000 1.440 293 D HN 0.216 nan 8.370 nan 0.000 0.485 294 A N 0.304 123.226 122.820 0.170 0.000 1.858 294 A HA 0.080 4.403 4.320 0.006 0.000 0.216 294 A C 0.601 178.379 177.584 0.323 0.000 1.190 294 A CA 1.103 53.206 52.037 0.109 0.000 0.617 294 A CB -0.134 18.910 19.000 0.073 0.000 0.827 294 A HN 0.545 nan 8.150 nan 0.000 0.443 295 W N -3.517 117.857 121.300 0.124 0.000 2.929 295 W HA 0.409 5.071 4.660 0.004 0.000 0.363 295 W C -0.430 176.146 176.519 0.095 0.000 1.168 295 W CA 0.282 57.710 57.345 0.138 0.000 1.163 295 W CB 0.513 29.991 29.460 0.032 0.000 1.455 295 W HN 0.874 nan 8.180 nan 0.000 0.568 296 G N 0.275 109.160 108.800 0.141 0.000 2.361 296 G HA2 0.410 4.373 3.960 0.006 0.000 0.305 296 G HA3 0.410 4.373 3.960 0.006 0.000 0.305 296 G C -0.838 174.050 174.900 -0.021 0.000 1.367 296 G CA -0.072 45.130 45.100 0.170 0.000 0.951 296 G HN 0.966 nan 8.290 nan 0.000 0.615 297 G N -1.260 107.540 108.800 -0.001 0.000 2.945 297 G HA2 0.483 4.447 3.960 0.006 0.000 0.156 297 G HA3 0.483 4.447 3.960 0.006 0.000 0.156 297 G C 0.549 175.234 174.900 -0.359 0.000 1.375 297 G CA 0.862 45.739 45.100 -0.373 0.000 1.039 297 G HN 0.495 nan 8.290 nan 0.000 0.586 298 D N -0.410 119.611 120.400 -0.631 0.000 2.178 298 D HA -0.090 4.554 4.640 0.006 0.000 0.201 298 D C 2.488 178.783 176.300 -0.009 0.000 0.980 298 D CA 0.662 54.527 54.000 -0.225 0.000 0.842 298 D CB 0.014 40.716 40.800 -0.164 0.000 0.948 298 D HN 0.295 nan 8.370 nan 0.000 0.472 299 I N 0.163 120.807 120.570 0.124 0.000 2.163 299 I HA -0.222 3.951 4.170 0.006 0.000 0.240 299 I C 2.509 178.708 176.117 0.137 0.000 1.081 299 I CA 0.577 61.983 61.300 0.176 0.000 1.353 299 I CB -0.289 37.858 38.000 0.245 0.000 1.054 299 I HN -0.136 nan 8.210 nan 0.000 0.407 300 V N 0.269 120.256 119.914 0.120 0.000 2.287 300 V HA -0.306 3.817 4.120 0.006 0.000 0.248 300 V C 2.580 178.705 176.094 0.051 0.000 1.053 300 V CA 2.286 64.643 62.300 0.095 0.000 1.027 300 V CB -0.614 31.264 31.823 0.091 0.000 0.646 300 V HN 0.387 nan 8.190 nan 0.000 0.447 301 S N -0.059 115.634 115.700 -0.012 0.000 2.370 301 S HA -0.213 4.261 4.470 0.006 0.000 0.226 301 S C 2.190 176.797 174.600 0.012 0.000 1.033 301 S CA 1.507 59.677 58.200 -0.051 0.000 1.011 301 S CB -0.505 62.630 63.200 -0.109 0.000 0.852 301 S HN 0.677 nan 8.310 nan 0.000 0.457 302 A N 1.550 124.407 122.820 0.062 0.000 1.877 302 A HA 0.120 4.444 4.320 0.006 0.000 0.216 302 A C 2.378 180.109 177.584 0.245 0.000 1.186 302 A CA 1.715 53.843 52.037 0.152 0.000 0.620 302 A CB -1.162 17.958 19.000 0.199 0.000 0.822 302 A HN 0.516 nan 8.150 nan 0.000 0.443 303 A N -0.809 122.120 122.820 0.182 0.000 1.883 303 A HA -0.211 4.112 4.320 0.006 0.000 0.217 303 A C 2.324 179.997 177.584 0.149 0.000 1.186 303 A CA 1.815 53.949 52.037 0.162 0.000 0.624 303 A CB -1.364 17.707 19.000 0.117 0.000 0.822 303 A HN 0.619 nan 8.150 nan 0.000 0.444 304 C N -1.180 118.188 119.300 0.114 0.000 2.429 304 C HA -0.069 4.395 4.460 0.006 0.000 0.277 304 C C 3.039 178.084 174.990 0.092 0.000 1.262 304 C CA 1.513 60.594 59.018 0.106 0.000 1.733 304 C CB -1.528 26.264 27.740 0.086 0.000 2.010 304 C HN 0.654 nan 8.230 nan 0.000 0.483 305 T N -0.706 113.879 114.554 0.052 0.000 2.777 305 T HA -0.139 4.214 4.350 0.006 0.000 0.266 305 T C 1.673 176.360 174.700 -0.022 0.000 1.040 305 T CA 1.241 63.330 62.100 -0.018 0.000 1.141 305 T CB -0.414 68.398 68.868 -0.093 0.000 0.868 305 T HN 0.615 nan 8.240 nan 0.000 0.444 306 H N 0.172 119.290 119.070 0.079 0.000 2.321 306 H HA -0.009 4.550 4.556 0.005 0.000 0.300 306 H C 2.415 177.800 175.328 0.095 0.000 1.087 306 H CA 1.414 57.532 56.048 0.118 0.000 1.319 306 H CB -0.351 29.476 29.762 0.107 0.000 1.379 306 H HN 0.245 nan 8.280 nan 0.000 0.501 307 I N 1.036 121.721 120.570 0.192 0.000 2.286 307 I HA -0.127 4.046 4.170 0.006 0.000 0.245 307 I C 2.546 178.741 176.117 0.131 0.000 1.104 307 I CA 1.230 62.615 61.300 0.143 0.000 1.397 307 I CB -0.501 37.573 38.000 0.123 0.000 1.072 307 I HN 0.132 nan 8.210 nan 0.000 0.417 308 A N -0.043 122.848 122.820 0.117 0.000 1.948 308 A HA -0.272 4.051 4.320 0.006 0.000 0.220 308 A C 2.489 180.099 177.584 0.044 0.000 1.177 308 A CA 2.295 54.388 52.037 0.092 0.000 0.636 308 A CB -1.393 17.653 19.000 0.078 0.000 0.815 308 A HN 0.636 nan 8.150 nan 0.000 0.449 309 S N -0.429 115.279 115.700 0.013 0.000 2.474 309 S HA -0.116 4.357 4.470 0.006 0.000 0.235 309 S C 1.594 176.178 174.600 -0.027 0.000 0.997 309 S CA 1.748 59.919 58.200 -0.049 0.000 0.949 309 S CB -1.049 62.061 63.200 -0.150 0.000 0.766 309 S HN 0.840 nan 8.310 nan 0.000 0.517 310 T N -0.906 113.666 114.554 0.030 0.000 3.086 310 T HA 0.382 4.736 4.350 0.006 0.000 0.250 310 T C 0.301 175.029 174.700 0.047 0.000 1.074 310 T CA -0.322 61.803 62.100 0.042 0.000 0.988 310 T CB -0.220 68.690 68.868 0.071 0.000 0.988 310 T HN 0.161 nan 8.240 nan 0.000 0.530 311 V N 2.451 122.395 119.914 0.050 0.000 2.509 311 V HA 0.369 4.492 4.120 0.006 0.000 0.284 311 V C 0.513 176.618 176.094 0.019 0.000 1.047 311 V CA -1.176 61.155 62.300 0.052 0.000 0.952 311 V CB 1.312 33.162 31.823 0.045 0.000 0.988 311 V HN 0.441 nan 8.190 nan 0.000 0.469 312 L N 7.009 128.245 121.223 0.022 0.000 2.628 312 L HA 0.042 4.386 4.340 0.006 0.000 0.274 312 L C -1.193 175.677 176.870 0.000 0.000 1.209 312 L CA -0.760 54.087 54.840 0.012 0.000 0.930 312 L CB 0.153 42.224 42.059 0.020 0.000 1.183 312 L HN 0.512 nan 8.230 nan 0.000 0.492 313 P HA -0.217 nan 4.420 nan 0.000 0.217 313 P C 1.324 178.629 177.300 0.008 0.000 1.148 313 P CA 1.267 64.368 63.100 0.003 0.000 0.828 313 P CB -0.007 31.696 31.700 0.005 0.000 0.783 314 R N -1.159 119.349 120.500 0.013 0.000 2.193 314 R HA -0.020 4.323 4.340 0.006 0.000 0.229 314 R C 0.793 177.105 176.300 0.020 0.000 1.110 314 R CA 0.828 56.941 56.100 0.021 0.000 0.988 314 R CB -0.877 29.438 30.300 0.024 0.000 0.871 314 R HN 0.198 nan 8.270 nan 0.000 0.458 318 G N 1.127 110.074 108.800 0.245 0.000 2.379 318 G HA2 0.342 4.305 3.960 0.006 0.000 0.609 318 G HA3 0.342 4.305 3.960 0.006 0.000 0.609 318 G C -1.255 173.892 174.900 0.411 0.000 1.484 318 G CA -0.367 44.959 45.100 0.377 0.000 0.921 318 G HN 0.304 nan 8.290 nan 0.000 0.658 319 A N 0.834 123.813 122.820 0.265 0.000 2.280 319 A HA 0.615 4.939 4.320 0.006 0.000 0.320 319 A C -0.334 177.305 177.584 0.092 0.000 1.366 319 A CA -0.294 51.861 52.037 0.197 0.000 0.938 319 A CB 0.134 19.196 19.000 0.103 0.000 1.157 319 A HN 1.611 nan 8.150 nan 0.000 0.536 320 W N 4.227 125.418 121.300 -0.182 0.000 2.238 320 W HA 0.543 5.207 4.660 0.007 0.000 0.321 320 W C -1.079 175.287 176.519 -0.255 0.000 1.293 320 W CA 0.002 57.074 57.345 -0.454 0.000 1.204 320 W CB 0.469 29.472 29.460 -0.761 0.000 1.167 320 W HN 0.516 nan 8.180 nan 0.000 0.553 321 L N 6.384 126.920 121.223 -1.145 0.000 2.381 321 L HA 0.480 4.824 4.340 0.006 0.000 0.268 321 L C 0.945 176.640 176.870 -1.958 0.000 0.997 321 L CA -0.909 53.224 54.840 -1.179 0.000 0.818 321 L CB 1.776 43.460 42.059 -0.625 0.000 1.310 321 L HN 0.680 nan 8.230 nan 0.000 0.416 322 A N 0.582 122.386 122.820 -1.693 0.000 2.168 322 A HA -0.109 4.215 4.320 0.006 0.000 0.215 322 A C 1.889 178.972 177.584 -0.836 0.000 1.152 322 A CA 0.617 51.743 52.037 -1.518 0.000 0.716 322 A CB -0.302 17.584 19.000 -1.856 0.000 0.794 322 A HN 0.906 nan 8.150 nan 0.000 0.465 323 Q N 0.582 119.971 119.800 -0.684 0.000 2.118 323 Q HA -0.208 4.135 4.340 0.006 0.000 0.211 323 Q C -0.905 174.851 176.000 -0.408 0.000 0.998 323 Q CA 2.601 58.126 55.803 -0.464 0.000 0.872 323 Q CB -1.320 27.203 28.738 -0.357 0.000 0.925 323 Q HN 0.474 nan 8.270 nan 0.000 0.414 324 P HA -0.117 nan 4.420 nan 0.000 0.225 324 P C 0.167 177.181 177.300 -0.478 0.000 1.148 324 P CA 1.201 64.020 63.100 -0.468 0.000 0.779 324 P CB -0.321 31.050 31.700 -0.548 0.000 0.780 325 Y N -2.184 118.004 120.300 -0.186 0.000 2.457 325 Y HA 0.170 4.723 4.550 0.005 0.000 0.263 325 Y C 0.801 176.714 175.900 0.022 0.000 1.164 325 Y CA -0.269 57.812 58.100 -0.031 0.000 1.274 325 Y CB 0.009 38.495 38.460 0.042 0.000 1.097 325 Y HN -0.307 nan 8.280 nan 0.000 0.523 326 V N 0.398 120.315 119.914 0.006 0.000 2.370 326 V HA 0.440 4.564 4.120 0.006 0.000 0.283 326 V C 0.883 176.928 176.094 -0.082 0.000 1.023 326 V CA -0.295 62.001 62.300 -0.007 0.000 0.857 326 V CB 1.178 32.928 31.823 -0.121 0.000 0.985 326 V HN 0.300 nan 8.190 nan 0.000 0.443 327 A N 4.258 127.074 122.820 -0.006 0.000 1.897 327 A HA 0.055 4.379 4.320 0.006 0.000 0.215 327 A C 0.803 178.351 177.584 -0.059 0.000 1.181 327 A CA 0.916 52.944 52.037 -0.014 0.000 0.620 327 A CB 0.009 19.034 19.000 0.043 0.000 0.821 327 A HN 0.795 nan 8.150 nan 0.000 0.443 328 E N 0.030 120.203 120.200 -0.045 0.000 2.234 328 E HA 0.336 4.689 4.350 0.006 0.000 0.266 328 E C -1.242 175.290 176.600 -0.114 0.000 0.877 328 E CA -0.717 55.666 56.400 -0.027 0.000 0.758 328 E CB 1.127 30.881 29.700 0.090 0.000 1.170 328 E HN 0.470 nan 8.360 nan 0.000 0.415 329 H N 1.738 120.775 119.070 -0.055 0.000 2.790 329 H HA -0.008 4.551 4.556 0.004 0.000 0.358 329 H C 0.420 175.731 175.328 -0.027 0.000 1.103 329 H CA 0.509 56.477 56.048 -0.134 0.000 1.426 329 H CB 0.692 30.385 29.762 -0.115 0.000 1.424 329 H HN 0.632 nan 8.280 nan 0.000 0.599 330 Y N -0.045 120.265 120.300 0.018 0.000 2.263 330 Y HA -0.105 4.449 4.550 0.006 0.000 0.292 330 Y C 1.301 177.097 175.900 -0.172 0.000 1.130 330 Y CA 0.609 58.623 58.100 -0.143 0.000 1.179 330 Y CB 0.093 38.465 38.460 -0.146 0.000 0.998 330 Y HN 0.489 nan 8.280 nan 0.000 0.532 331 D N -0.047 120.379 120.400 0.044 0.000 2.472 331 D HA 0.416 5.059 4.640 0.006 0.000 0.234 331 D C 0.913 177.178 176.300 -0.060 0.000 1.088 331 D CA 0.001 53.980 54.000 -0.036 0.000 0.882 331 D CB 1.330 42.100 40.800 -0.050 0.000 1.037 331 D HN 0.107 nan 8.370 nan 0.000 0.520 332 A N 3.942 126.736 122.820 -0.044 0.000 1.933 332 A HA -0.155 4.168 4.320 0.006 0.000 0.218 332 A C 1.775 179.265 177.584 -0.157 0.000 1.175 332 A CA 1.237 53.240 52.037 -0.058 0.000 0.628 332 A CB -0.148 18.842 19.000 -0.017 0.000 0.814 332 A HN 0.648 nan 8.150 nan 0.000 0.444 333 E N -0.699 119.427 120.200 -0.123 0.000 2.122 333 E HA -0.049 4.305 4.350 0.006 0.000 0.190 333 E C 0.838 177.344 176.600 -0.155 0.000 0.977 333 E CA 0.840 57.167 56.400 -0.122 0.000 0.820 333 E CB -0.026 29.629 29.700 -0.075 0.000 0.770 333 E HN 0.593 nan 8.360 nan 0.000 0.462 334 N N 0.159 118.767 118.700 -0.154 0.000 2.181 334 N HA 0.042 4.786 4.740 0.006 0.000 0.207 334 N C 0.575 175.985 175.510 -0.166 0.000 1.182 334 N CA 0.136 53.108 53.050 -0.131 0.000 0.893 334 N CB 0.915 39.363 38.487 -0.065 0.000 1.032 334 N HN -0.050 nan 8.380 nan 0.000 0.513 335 G N 1.437 110.084 108.800 -0.255 0.000 2.353 335 G HA2 0.184 4.147 3.960 0.006 0.000 0.239 335 G HA3 0.184 4.147 3.960 0.006 0.000 0.239 335 G C 0.402 175.178 174.900 -0.206 0.000 1.295 335 G CA -0.114 44.867 45.100 -0.198 0.000 0.884 335 G HN -0.058 nan 8.290 nan 0.000 0.537 336 V N 3.734 123.605 119.914 -0.071 0.000 2.763 336 V HA 0.269 4.392 4.120 0.006 0.000 0.306 336 V C 0.858 176.941 176.094 -0.018 0.000 1.059 336 V CA 0.377 62.637 62.300 -0.067 0.000 1.138 336 V CB 0.390 32.174 31.823 -0.065 0.000 0.940 336 V HN 0.964 nan 8.190 nan 0.000 0.489 337 R N 4.478 124.947 120.500 -0.052 0.000 2.698 337 R HA 0.618 4.961 4.340 0.006 0.000 0.275 337 R C -1.450 174.798 176.300 -0.087 0.000 1.001 337 R CA -0.990 55.088 56.100 -0.037 0.000 0.896 337 R CB 1.564 31.870 30.300 0.011 0.000 1.218 337 R HN 0.478 nan 8.270 nan 0.000 0.462 338 I N 1.869 122.374 120.570 -0.108 0.000 2.441 338 I HA 0.161 4.334 4.170 0.006 0.000 0.287 338 I C -0.036 176.005 176.117 -0.127 0.000 1.049 338 I CA 0.149 61.373 61.300 -0.126 0.000 1.381 338 I CB 0.950 38.881 38.000 -0.116 0.000 1.409 338 I HN 0.532 nan 8.210 nan 0.000 0.523 339 E N 4.258 124.371 120.200 -0.145 0.000 2.241 339 E HA 0.361 4.715 4.350 0.006 0.000 0.263 339 E C 0.213 176.711 176.600 -0.169 0.000 0.882 339 E CA -0.531 55.788 56.400 -0.135 0.000 0.769 339 E CB 1.925 31.564 29.700 -0.100 0.000 1.185 339 E HN 0.877 nan 8.360 nan 0.000 0.415 340 G N 2.349 111.038 108.800 -0.185 0.000 2.249 340 G HA2 -0.278 3.686 3.960 0.006 0.000 0.273 340 G HA3 -0.278 3.686 3.960 0.006 0.000 0.273 340 G C 0.898 175.607 174.900 -0.318 0.000 1.036 340 G CA 0.660 45.640 45.100 -0.201 0.000 0.824 340 G HN 1.204 nan 8.290 nan 0.000 0.504 341 G N -1.918 106.539 108.800 -0.571 0.000 2.155 341 G HA2 -0.268 3.695 3.960 0.006 0.000 0.257 341 G HA3 -0.268 3.695 3.960 0.006 0.000 0.257 341 G C 0.387 175.018 174.900 -0.448 0.000 0.983 341 G CA 1.330 45.831 45.100 -0.998 0.000 0.676 341 G HN 1.108 nan 8.290 nan 0.000 0.528 342 R N -1.241 119.098 120.500 -0.269 0.000 2.888 342 R HA 0.804 5.147 4.340 0.006 0.000 0.264 342 R C -0.701 175.527 176.300 -0.120 0.000 1.045 342 R CA -1.010 55.006 56.100 -0.140 0.000 0.962 342 R CB 1.534 31.771 30.300 -0.103 0.000 1.210 342 R HN 0.167 nan 8.270 nan 0.000 0.479 343 I N 1.010 121.528 120.570 -0.087 0.000 2.499 343 I HA 0.368 4.542 4.170 0.006 0.000 0.288 343 I C -0.173 175.893 176.117 -0.085 0.000 1.048 343 I CA -0.754 60.493 61.300 -0.089 0.000 1.062 343 I CB 2.129 40.079 38.000 -0.083 0.000 1.238 343 I HN 0.339 nan 8.210 nan 0.000 0.426 344 R N 5.222 125.670 120.500 -0.087 0.000 2.442 344 R HA 0.405 4.749 4.340 0.006 0.000 0.291 344 R C -0.982 175.259 176.300 -0.099 0.000 1.069 344 R CA -0.371 55.679 56.100 -0.084 0.000 1.022 344 R CB 0.857 31.113 30.300 -0.074 0.000 0.976 344 R HN 0.468 nan 8.270 nan 0.000 0.443 345 V N 7.992 127.839 119.914 -0.111 0.000 2.488 345 V HA 0.189 4.312 4.120 0.006 0.000 0.277 345 V C -1.887 174.148 176.094 -0.097 0.000 1.046 345 V CA -1.586 60.622 62.300 -0.153 0.000 0.986 345 V CB 1.054 32.755 31.823 -0.203 0.000 0.989 345 V HN 0.844 nan 8.190 nan 0.000 0.475 346 P HA 0.171 nan 4.420 nan 0.000 0.271 346 P C 0.025 177.416 177.300 0.151 0.000 1.218 346 P CA -0.120 62.982 63.100 0.002 0.000 0.780 346 P CB 0.520 32.240 31.700 0.033 0.000 0.901 347 Q N 0.579 120.454 119.800 0.126 0.000 2.189 347 Q HA 0.212 4.555 4.340 0.006 0.000 0.223 347 Q C 1.060 177.103 176.000 0.073 0.000 0.828 347 Q CA 0.068 55.960 55.803 0.148 0.000 0.967 347 Q CB 0.636 29.433 28.738 0.099 0.000 1.139 347 Q HN 0.572 nan 8.270 nan 0.000 0.497 348 G N 2.295 111.131 108.800 0.061 0.000 2.621 348 G HA2 0.368 4.332 3.960 0.006 0.000 0.271 348 G HA3 0.368 4.332 3.960 0.006 0.000 0.271 348 G C -2.550 172.353 174.900 0.004 0.000 1.236 348 G CA -0.855 44.263 45.100 0.030 0.000 0.958 348 G HN -0.062 nan 8.290 nan 0.000 0.512 349 P HA 0.313 nan 4.420 nan 0.000 0.272 349 P C 0.956 178.236 177.300 -0.035 0.000 1.223 349 P CA 1.137 64.214 63.100 -0.039 0.000 0.784 349 P CB 0.806 32.494 31.700 -0.020 0.000 0.923 350 G N 1.258 110.006 108.800 -0.087 0.000 2.566 350 G HA2 -0.320 3.643 3.960 0.006 0.000 0.280 350 G HA3 -0.320 3.643 3.960 0.006 0.000 0.280 350 G C 0.791 175.597 174.900 -0.157 0.000 1.225 350 G CA 0.229 45.279 45.100 -0.083 0.000 0.966 350 G HN 0.484 nan 8.290 nan 0.000 0.560 351 L N 1.859 123.054 121.223 -0.047 0.000 2.376 351 L HA 0.318 4.661 4.340 0.006 0.000 0.219 351 L C 2.346 179.352 176.870 0.227 0.000 1.133 351 L CA 1.261 56.112 54.840 0.018 0.000 0.816 351 L CB -0.520 41.612 42.059 0.122 0.000 0.933 351 L HN 2.114 nan 8.230 nan 0.000 0.449 352 G N 0.418 109.301 108.800 0.139 0.000 2.140 352 G HA2 -0.230 3.734 3.960 0.006 0.000 0.211 352 G HA3 -0.230 3.734 3.960 0.006 0.000 0.211 352 G C -0.199 174.755 174.900 0.090 0.000 1.013 352 G CA -0.345 44.831 45.100 0.125 0.000 0.705 352 G HN 0.184 nan 8.290 nan 0.000 0.508 353 L N 0.291 121.573 121.223 0.099 0.000 2.346 353 L HA 0.746 5.089 4.340 0.006 0.000 0.274 353 L C -0.075 176.846 176.870 0.085 0.000 1.007 353 L CA -0.830 54.053 54.840 0.072 0.000 0.818 353 L CB 2.445 44.545 42.059 0.070 0.000 1.284 353 L HN 0.089 nan 8.230 nan 0.000 0.424 354 T N 3.738 118.316 114.554 0.040 0.000 2.934 354 T HA 0.565 4.919 4.350 0.006 0.000 0.328 354 T C -0.344 174.356 174.700 -0.000 0.000 1.068 354 T CA -0.196 61.937 62.100 0.056 0.000 1.018 354 T CB 0.383 69.274 68.868 0.038 0.000 1.009 354 T HN 0.232 nan 8.240 nan 0.000 0.471 355 I N 2.314 122.885 120.570 0.002 0.000 2.406 355 I HA 0.281 4.455 4.170 0.006 0.000 0.290 355 I C 0.333 176.449 176.117 -0.001 0.000 0.999 355 I CA -0.972 60.219 61.300 -0.182 0.000 1.124 355 I CB 1.479 39.043 38.000 -0.726 0.000 1.289 355 I HN 0.480 nan 8.210 nan 0.000 0.441 356 D N 8.500 128.847 120.400 -0.089 0.000 2.533 356 D HA -0.000 4.643 4.640 0.006 0.000 0.236 356 D C -1.601 174.756 176.300 0.095 0.000 1.137 356 D CA -0.991 53.000 54.000 -0.015 0.000 0.867 356 D CB 1.593 42.335 40.800 -0.097 0.000 1.170 356 D HN 0.242 nan 8.370 nan 0.000 0.474 357 P HA -0.100 nan 4.420 nan 0.000 0.223 357 P C 0.255 177.648 177.300 0.154 0.000 1.144 357 P CA 1.090 64.343 63.100 0.256 0.000 0.783 357 P CB 0.226 32.003 31.700 0.129 0.000 0.771 358 E N -1.375 118.845 120.200 0.033 0.000 2.501 358 E HA 0.074 4.428 4.350 0.006 0.000 0.200 358 E C 1.622 178.116 176.600 -0.176 0.000 1.016 358 E CA -0.251 56.138 56.400 -0.018 0.000 0.921 358 E CB -0.005 29.700 29.700 0.008 0.000 1.034 358 E HN -0.041 nan 8.360 nan 0.000 0.468 359 R N 0.515 120.785 120.500 -0.382 0.000 2.139 359 R HA -0.142 4.202 4.340 0.006 0.000 0.243 359 R C 0.763 176.510 176.300 -0.922 0.000 1.145 359 R CA 1.561 57.204 56.100 -0.762 0.000 0.976 359 R CB -0.212 29.338 30.300 -1.250 0.000 0.866 359 R HN 0.087 nan 8.270 nan 0.000 0.449 360 F N -0.536 119.213 119.950 -0.334 0.000 2.639 360 F HA 0.460 4.996 4.527 0.015 0.000 0.302 360 F C 1.254 177.044 175.800 -0.018 0.000 1.097 360 F CA 0.216 58.056 58.000 -0.266 0.000 1.294 360 F CB 0.334 39.040 39.000 -0.490 0.000 1.027 360 F HN 0.280 nan 8.300 nan 0.000 0.550 361 G N 1.236 110.091 108.800 0.092 0.000 2.693 361 G HA2 -0.193 3.771 3.960 0.006 0.000 0.226 361 G HA3 -0.193 3.771 3.960 0.006 0.000 0.226 361 G C -2.738 172.355 174.900 0.322 0.000 1.354 361 G CA -1.101 44.106 45.100 0.179 0.000 0.873 361 G HN 0.050 nan 8.290 nan 0.000 0.562 362 P HA 0.403 nan 4.420 nan 0.000 0.274 362 P C -2.506 174.976 177.300 0.303 0.000 1.231 362 P CA -1.028 62.233 63.100 0.268 0.000 0.790 362 P CB -0.015 31.768 31.700 0.139 0.000 0.951 363 P HA 0.130 nan 4.420 nan 0.000 0.268 363 P C 1.021 178.233 177.300 -0.148 0.000 1.205 363 P CA 0.098 62.997 63.100 -0.336 0.000 0.771 363 P CB 0.361 31.825 31.700 -0.393 0.000 0.858 364 L N 1.230 122.357 121.223 -0.160 0.000 2.156 364 L HA 0.075 4.419 4.340 0.006 0.000 0.208 364 L C 0.808 177.704 176.870 0.043 0.000 1.095 364 L CA 1.170 55.999 54.840 -0.019 0.000 0.770 364 L CB -0.207 41.860 42.059 0.013 0.000 0.914 364 L HN 0.366 nan 8.230 nan 0.000 0.439 365 F N -0.386 119.440 119.950 -0.207 0.000 2.628 365 F HA 0.461 4.992 4.527 0.006 0.000 0.309 365 F C -0.681 175.000 175.800 -0.199 0.000 1.108 365 F CA -0.892 57.011 58.000 -0.163 0.000 0.971 365 F CB 1.835 40.753 39.000 -0.137 0.000 1.279 365 F HN -0.197 nan 8.300 nan 0.000 0.441 366 S N 3.911 119.154 115.700 -0.762 0.000 2.540 366 S HA 0.943 5.416 4.470 0.006 0.000 0.275 366 S C -1.524 172.656 174.600 -0.699 0.000 1.123 366 S CA -0.424 57.457 58.200 -0.531 0.000 0.907 366 S CB 1.583 64.600 63.200 -0.306 0.000 1.081 366 S HN 1.303 nan 8.310 nan 0.000 0.476 367 A N 1.771 124.390 122.820 -0.334 0.000 2.355 367 A HA 0.878 5.201 4.320 0.006 0.000 0.317 367 A C -0.039 177.470 177.584 -0.124 0.000 1.094 367 A CA -0.374 51.541 52.037 -0.203 0.000 0.764 367 A CB 0.485 19.492 19.000 0.012 0.000 1.230 367 A HN 1.211 nan 8.150 nan 0.000 0.448 368 E N 0.000 120.133 120.200 -0.111 0.000 2.725 368 E HA 0.000 4.354 4.350 0.006 0.000 0.291 368 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 368 E CB 0.000 29.664 29.700 -0.061 0.000 0.812 368 E HN 0.000 nan 8.360 nan 0.000 0.440