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 1hnu_1_A DATA FIRST_RESID 8 DATA SEQUENCE NEKISYRIEG PFFIIHLINP DNLNALEGED YIYLGELLEL ADRNRDVYFT DATA SEQUENCE IIQSSGRFFS SGADFKXXXX XXXXXXXXXX XETSKWVSNF VARNVYVTDA DATA SEQUENCE FIKHSKVLIC CLNGPAIGLS AALVALCDIV YSINDKVYLL YPFANLGLIT DATA SEQUENCE EGGTTVSLPL KFGTNTTYEC LMFNKPFKYD IMCENGFISK NFNMPSSNAE DATA SEQUENCE AFNAKVLEEL REKVKGLYLP SCLGMKKLLK SNHIDAFNKA NSVEVNESLK DATA SEQUENCE YWVDGEPLKR FRQ 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.376 175.510 -0.223 0.000 1.280 8 N CA 0.000 52.776 53.050 -0.456 0.000 0.885 8 N CB 0.000 37.841 38.487 -1.077 0.000 1.341 9 E N 1.159 121.263 120.200 -0.160 0.000 2.431 9 E HA 0.139 4.488 4.350 -0.001 0.000 0.200 9 E C 0.464 177.007 176.600 -0.095 0.000 0.995 9 E CA 0.462 56.801 56.400 -0.102 0.000 0.915 9 E CB 0.596 30.244 29.700 -0.086 0.000 0.930 9 E HN 0.432 nan 8.360 nan 0.000 0.496 10 K N 0.115 120.452 120.400 -0.105 0.000 2.379 10 K HA 0.226 4.545 4.320 -0.001 0.000 0.194 10 K C 0.283 176.840 176.600 -0.071 0.000 1.031 10 K CA 0.426 56.657 56.287 -0.094 0.000 1.037 10 K CB 1.000 33.441 32.500 -0.098 0.000 0.824 10 K HN -0.012 nan 8.250 nan 0.000 0.516 11 I N 0.912 121.476 120.570 -0.010 0.000 2.571 11 I HA 0.116 4.285 4.170 -0.001 0.000 0.289 11 I C -0.491 175.746 176.117 0.200 0.000 1.115 11 I CA -0.754 60.608 61.300 0.105 0.000 1.045 11 I CB 2.246 40.399 38.000 0.255 0.000 1.238 11 I HN -0.058 nan 8.210 nan 0.000 0.424 12 S N 4.802 120.603 115.700 0.167 0.000 2.715 12 S HA 0.884 5.354 4.470 -0.001 0.000 0.307 12 S C -1.010 173.753 174.600 0.272 0.000 1.119 12 S CA -0.638 57.671 58.200 0.182 0.000 0.937 12 S CB 2.286 65.510 63.200 0.040 0.000 1.150 12 S HN 0.680 nan 8.310 nan 0.000 0.521 13 Y N -1.725 118.587 120.300 0.019 0.000 2.656 13 Y HA 0.842 5.392 4.550 -0.001 0.000 0.334 13 Y C -0.993 174.789 175.900 -0.198 0.000 1.179 13 Y CA -1.288 56.748 58.100 -0.107 0.000 1.050 13 Y CB 1.003 39.365 38.460 -0.163 0.000 1.308 13 Y HN 1.165 nan 8.280 nan 0.000 0.456 14 R N 1.612 121.935 120.500 -0.295 0.000 2.712 14 R HA 0.746 5.086 4.340 -0.001 0.000 0.272 14 R C -2.276 173.857 176.300 -0.278 0.000 1.032 14 R CA -0.985 54.922 56.100 -0.322 0.000 0.874 14 R CB 1.658 31.842 30.300 -0.193 0.000 1.256 14 R HN 0.793 nan 8.270 nan 0.000 0.468 15 I N 0.479 120.950 120.570 -0.165 0.000 2.474 15 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 15 I C -0.752 175.377 176.117 0.021 0.000 1.005 15 I CA -0.714 60.561 61.300 -0.043 0.000 1.113 15 I CB 2.198 40.211 38.000 0.021 0.000 1.289 15 I HN 0.719 nan 8.210 nan 0.000 0.436 16 E N 4.094 124.349 120.200 0.092 0.000 2.621 16 E HA 0.458 4.807 4.350 -0.001 0.000 0.263 16 E C 0.280 176.930 176.600 0.083 0.000 1.033 16 E CA 0.022 56.483 56.400 0.101 0.000 0.778 16 E CB 1.101 30.888 29.700 0.144 0.000 1.426 16 E HN 0.855 nan 8.360 nan 0.000 0.394 17 G N 5.039 113.851 108.800 0.021 0.000 2.596 17 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.304 17 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.304 17 G C -1.399 173.471 174.900 -0.050 0.000 1.189 17 G CA 0.183 45.257 45.100 -0.044 0.000 0.986 17 G HN 0.563 nan 8.290 nan 0.000 0.548 18 P HA 0.274 nan 4.420 nan 0.000 0.255 18 P C -0.101 177.222 177.300 0.038 0.000 1.248 18 P CA 0.278 63.355 63.100 -0.038 0.000 0.807 18 P CB -0.092 31.571 31.700 -0.062 0.000 1.150 19 F N 0.474 120.576 119.950 0.253 0.000 2.411 19 F HA 0.398 4.924 4.527 -0.001 0.000 0.352 19 F C 0.321 176.263 175.800 0.236 0.000 1.123 19 F CA -1.443 56.706 58.000 0.249 0.000 1.044 19 F CB 1.102 40.180 39.000 0.129 0.000 1.135 19 F HN -0.227 nan 8.300 nan 0.000 0.461 20 F N 5.582 125.719 119.950 0.311 0.000 2.385 20 F HA 0.633 5.159 4.527 -0.001 0.000 0.360 20 F C -0.774 175.140 175.800 0.190 0.000 1.122 20 F CA -0.791 57.334 58.000 0.208 0.000 1.090 20 F CB 0.443 39.527 39.000 0.140 0.000 1.150 20 F HN 0.262 nan 8.300 nan 0.000 0.472 21 I N 7.759 128.390 120.570 0.103 0.000 2.354 21 I HA 0.365 4.535 4.170 -0.001 0.000 0.292 21 I C -0.507 175.678 176.117 0.113 0.000 0.989 21 I CA -0.565 60.801 61.300 0.110 0.000 1.188 21 I CB 1.623 39.637 38.000 0.022 0.000 1.342 21 I HN 0.477 nan 8.210 nan 0.000 0.457 22 I N 5.481 126.175 120.570 0.207 0.000 2.404 22 I HA 0.342 4.512 4.170 -0.001 0.000 0.293 22 I C -0.736 175.524 176.117 0.238 0.000 0.992 22 I CA -0.605 60.844 61.300 0.248 0.000 1.149 22 I CB 1.573 39.729 38.000 0.261 0.000 1.315 22 I HN 0.537 nan 8.210 nan 0.000 0.446 23 H N 6.791 125.916 119.070 0.093 0.000 2.689 23 H HA 0.484 5.040 4.556 -0.001 0.000 0.346 23 H C -1.385 173.952 175.328 0.015 0.000 1.037 23 H CA -0.720 55.349 56.048 0.036 0.000 1.234 23 H CB 1.312 31.083 29.762 0.015 0.000 1.572 23 H HN 0.396 nan 8.280 nan 0.000 0.524 24 L N 6.956 128.201 121.223 0.036 0.000 2.313 24 L HA 0.220 4.559 4.340 -0.001 0.000 0.282 24 L C 0.478 177.185 176.870 -0.271 0.000 1.092 24 L CA -0.446 54.318 54.840 -0.126 0.000 0.831 24 L CB 0.614 42.549 42.059 -0.208 0.000 1.159 24 L HN 0.611 nan 8.230 nan 0.000 0.442 25 I N 0.511 120.914 120.570 -0.279 0.000 2.976 25 I HA 0.327 4.496 4.170 -0.001 0.000 0.328 25 I C -0.446 175.564 176.117 -0.178 0.000 1.396 25 I CA 0.022 61.126 61.300 -0.327 0.000 0.869 25 I CB 0.446 38.197 38.000 -0.414 0.000 2.156 25 I HN 0.528 nan 8.210 nan 0.000 0.595 26 N N 4.183 122.800 118.700 -0.137 0.000 2.672 26 N HA 0.364 5.103 4.740 -0.001 0.000 0.295 26 N C -1.821 173.640 175.510 -0.081 0.000 1.924 26 N CA -1.635 51.354 53.050 -0.101 0.000 0.851 26 N CB 1.157 39.583 38.487 -0.102 0.000 1.281 26 N HN 0.143 nan 8.380 nan 0.000 0.494 27 P HA -0.061 nan 4.420 nan 0.000 0.220 27 P C 0.367 177.644 177.300 -0.038 0.000 1.148 27 P CA 1.050 64.131 63.100 -0.033 0.000 0.803 27 P CB 0.547 32.241 31.700 -0.010 0.000 0.782 28 D N -0.429 119.943 120.400 -0.046 0.000 2.178 28 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 28 D C 1.431 177.690 176.300 -0.068 0.000 0.974 28 D CA 1.100 55.071 54.000 -0.048 0.000 0.841 28 D CB -0.770 40.005 40.800 -0.042 0.000 0.953 28 D HN 0.166 nan 8.370 nan 0.000 0.478 29 N N -0.100 118.553 118.700 -0.078 0.000 2.251 29 N HA 0.070 4.809 4.740 -0.001 0.000 0.217 29 N C 0.025 175.457 175.510 -0.130 0.000 1.124 29 N CA -0.069 52.923 53.050 -0.098 0.000 0.843 29 N CB -0.165 38.271 38.487 -0.084 0.000 1.024 29 N HN 0.012 nan 8.380 nan 0.000 0.501 30 L N 0.056 121.202 121.223 -0.127 0.000 3.717 30 L HA -0.328 4.011 4.340 -0.001 0.000 0.414 30 L C -0.342 176.480 176.870 -0.080 0.000 1.228 30 L CA 0.090 54.844 54.840 -0.142 0.000 0.918 30 L CB -2.128 39.686 42.059 -0.408 0.000 1.865 30 L HN 0.341 nan 8.230 nan 0.000 0.922 31 N N -1.579 117.071 118.700 -0.083 0.000 2.701 31 N HA -0.208 4.532 4.740 -0.001 0.000 0.252 31 N C 0.781 176.227 175.510 -0.106 0.000 1.002 31 N CA 1.127 54.113 53.050 -0.107 0.000 0.758 31 N CB -0.333 38.068 38.487 -0.142 0.000 0.937 31 N HN 0.721 nan 8.380 nan 0.000 0.538 32 A N 0.320 123.076 122.820 -0.106 0.000 2.531 32 A HA 0.392 4.712 4.320 -0.001 0.000 0.236 32 A C 0.627 178.129 177.584 -0.137 0.000 1.062 32 A CA 0.320 52.291 52.037 -0.110 0.000 0.760 32 A CB 0.398 19.324 19.000 -0.124 0.000 0.995 32 A HN 0.371 nan 8.150 nan 0.000 0.501 33 L N 1.934 123.060 121.223 -0.162 0.000 2.362 33 L HA 0.476 4.816 4.340 -0.001 0.000 0.271 33 L C 0.305 177.090 176.870 -0.141 0.000 1.002 33 L CA -0.501 54.172 54.840 -0.279 0.000 0.818 33 L CB 1.930 43.555 42.059 -0.725 0.000 1.298 33 L HN 0.824 nan 8.230 nan 0.000 0.420 34 E N 0.485 120.632 120.200 -0.088 0.000 2.302 34 E HA 0.260 4.609 4.350 -0.001 0.000 0.255 34 E C 0.807 177.486 176.600 0.131 0.000 1.099 34 E CA -0.170 56.277 56.400 0.079 0.000 0.929 34 E CB 1.207 30.959 29.700 0.088 0.000 1.203 34 E HN 0.776 nan 8.360 nan 0.000 0.459 35 G N 0.858 109.777 108.800 0.198 0.000 2.469 35 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.219 35 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.219 35 G C 1.129 176.115 174.900 0.143 0.000 1.150 35 G CA 1.439 46.644 45.100 0.175 0.000 0.763 35 G HN 0.638 nan 8.290 nan 0.000 0.561 36 E N 0.598 120.855 120.200 0.094 0.000 2.208 36 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 36 E C 1.617 178.274 176.600 0.094 0.000 0.988 36 E CA 1.126 57.572 56.400 0.077 0.000 0.828 36 E CB -0.144 29.583 29.700 0.045 0.000 0.763 36 E HN 0.285 nan 8.360 nan 0.000 0.478 37 D N 0.509 120.926 120.400 0.028 0.000 2.149 37 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 37 D C 1.654 177.965 176.300 0.018 0.000 0.972 37 D CA 0.992 54.984 54.000 -0.013 0.000 0.835 37 D CB -0.271 40.429 40.800 -0.166 0.000 0.966 37 D HN 0.336 nan 8.370 nan 0.000 0.476 38 Y N 0.758 121.130 120.300 0.120 0.000 2.293 38 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 38 Y C 2.450 178.472 175.900 0.203 0.000 1.137 38 Y CA 0.068 58.246 58.100 0.130 0.000 1.202 38 Y CB 0.096 38.595 38.460 0.064 0.000 0.990 38 Y HN -0.078 nan 8.280 nan 0.000 0.537 39 I N -0.883 119.888 120.570 0.335 0.000 2.142 39 I HA -0.342 3.828 4.170 -0.001 0.000 0.240 39 I C 2.189 178.501 176.117 0.325 0.000 1.078 39 I CA 1.654 63.141 61.300 0.311 0.000 1.343 39 I CB -1.417 36.631 38.000 0.080 0.000 1.046 39 I HN 0.256 nan 8.210 nan 0.000 0.405 40 Y N 1.451 121.829 120.300 0.129 0.000 2.165 40 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 40 Y C 2.605 178.571 175.900 0.110 0.000 1.155 40 Y CA 1.492 59.648 58.100 0.094 0.000 1.164 40 Y CB -0.376 38.116 38.460 0.053 0.000 0.978 40 Y HN 0.020 nan 8.280 nan 0.000 0.513 41 L N -0.817 120.491 121.223 0.141 0.000 2.083 41 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 41 L C 2.449 179.340 176.870 0.035 0.000 1.083 41 L CA 1.689 56.581 54.840 0.087 0.000 0.752 41 L CB -1.062 41.141 42.059 0.239 0.000 0.899 41 L HN 0.468 nan 8.230 nan 0.000 0.433 42 G N -0.818 108.064 108.800 0.137 0.000 2.422 42 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 42 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 42 G C 1.338 176.216 174.900 -0.036 0.000 1.146 42 G CA 0.531 45.630 45.100 -0.002 0.000 0.769 42 G HN 0.453 nan 8.290 nan 0.000 0.547 43 E N 0.026 120.261 120.200 0.057 0.000 2.150 43 E HA 0.021 4.370 4.350 -0.001 0.000 0.193 43 E C 2.524 178.988 176.600 -0.227 0.000 0.985 43 E CA 0.235 56.609 56.400 -0.043 0.000 0.814 43 E CB -0.143 29.527 29.700 -0.049 0.000 0.752 43 E HN 0.366 nan 8.360 nan 0.000 0.466 44 L N 0.362 121.374 121.223 -0.351 0.000 2.046 44 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 44 L C 2.329 178.929 176.870 -0.451 0.000 1.077 44 L CA 0.664 55.264 54.840 -0.400 0.000 0.747 44 L CB -0.260 41.594 42.059 -0.343 0.000 0.896 44 L HN 0.172 nan 8.230 nan 0.000 0.432 45 L N -0.274 120.703 121.223 -0.410 0.000 2.093 45 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 45 L C 2.485 179.185 176.870 -0.283 0.000 1.085 45 L CA 1.580 56.113 54.840 -0.513 0.000 0.755 45 L CB -0.523 41.129 42.059 -0.678 0.000 0.904 45 L HN 0.211 nan 8.230 nan 0.000 0.435 46 E N -0.894 119.170 120.200 -0.226 0.000 2.085 46 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 46 E C 2.126 178.605 176.600 -0.202 0.000 0.994 46 E CA 1.177 57.480 56.400 -0.161 0.000 0.801 46 E CB -0.283 29.360 29.700 -0.095 0.000 0.743 46 E HN 0.236 nan 8.360 nan 0.000 0.453 47 L N 0.902 121.969 121.223 -0.261 0.000 2.046 47 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 47 L C 2.235 178.887 176.870 -0.363 0.000 1.077 47 L CA 1.910 56.608 54.840 -0.238 0.000 0.747 47 L CB -0.699 41.236 42.059 -0.206 0.000 0.896 47 L HN 0.040 nan 8.230 nan 0.000 0.432 48 A N -1.181 121.163 122.820 -0.793 0.000 1.933 48 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 48 A C 2.086 179.433 177.584 -0.395 0.000 1.175 48 A CA 1.831 53.349 52.037 -0.865 0.000 0.628 48 A CB -0.845 17.400 19.000 -1.257 0.000 0.814 48 A HN 0.507 nan 8.150 nan 0.000 0.444 49 D N -1.105 119.113 120.400 -0.303 0.000 2.219 49 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 49 D C 1.909 178.040 176.300 -0.281 0.000 0.970 49 D CA 0.774 54.551 54.000 -0.372 0.000 0.851 49 D CB 0.092 40.695 40.800 -0.329 0.000 0.943 49 D HN 0.165 nan 8.370 nan 0.000 0.488 50 R N 0.059 120.431 120.500 -0.213 0.000 2.312 50 R HA 0.122 4.461 4.340 -0.001 0.000 0.205 50 R C 0.318 176.537 176.300 -0.134 0.000 0.904 50 R CA -0.127 55.880 56.100 -0.156 0.000 1.052 50 R CB -0.781 29.453 30.300 -0.111 0.000 1.014 50 R HN 0.094 nan 8.270 nan 0.000 0.503 51 N N 2.412 121.028 118.700 -0.140 0.000 2.399 51 N HA -0.008 4.732 4.740 -0.001 0.000 0.259 51 N C 0.669 176.081 175.510 -0.164 0.000 1.160 51 N CA 0.023 53.017 53.050 -0.094 0.000 0.946 51 N CB 0.670 39.152 38.487 -0.008 0.000 1.156 51 N HN -0.131 nan 8.380 nan 0.000 0.489 52 R N 2.166 122.579 120.500 -0.146 0.000 2.293 52 R HA -0.054 4.286 4.340 -0.001 0.000 0.219 52 R C 0.081 176.244 176.300 -0.228 0.000 1.091 52 R CA 0.648 56.630 56.100 -0.197 0.000 1.004 52 R CB 0.077 30.307 30.300 -0.117 0.000 0.865 52 R HN 0.600 nan 8.270 nan 0.000 0.469 53 D N 0.014 120.332 120.400 -0.137 0.000 2.346 53 D HA 0.022 4.662 4.640 -0.001 0.000 0.206 53 D C 0.353 176.585 176.300 -0.114 0.000 1.001 53 D CA 0.243 54.207 54.000 -0.059 0.000 0.871 53 D CB 0.470 41.287 40.800 0.028 0.000 0.943 53 D HN -0.116 nan 8.370 nan 0.000 0.518 54 V N 1.422 121.217 119.914 -0.198 0.000 2.546 54 V HA 0.015 4.134 4.120 -0.001 0.000 0.284 54 V C 0.459 176.306 176.094 -0.412 0.000 1.050 54 V CA -0.037 62.200 62.300 -0.105 0.000 0.981 54 V CB 1.144 32.973 31.823 0.010 0.000 0.990 54 V HN 0.061 nan 8.190 nan 0.000 0.474 55 Y N 2.976 123.254 120.300 -0.038 0.000 2.483 55 Y HA 0.431 4.981 4.550 -0.000 0.000 0.258 55 Y C 0.234 175.850 175.900 -0.473 0.000 1.083 55 Y CA -0.256 57.688 58.100 -0.259 0.000 1.283 55 Y CB 0.480 38.760 38.460 -0.300 0.000 1.178 55 Y HN 0.467 nan 8.280 nan 0.000 0.515 56 F N -0.577 119.521 119.950 0.247 0.000 2.540 56 F HA 0.527 5.053 4.527 -0.001 0.000 0.317 56 F C -0.175 175.798 175.800 0.290 0.000 1.104 56 F CA -1.147 57.028 58.000 0.292 0.000 0.913 56 F CB 1.914 41.219 39.000 0.509 0.000 1.170 56 F HN -0.451 nan 8.300 nan 0.000 0.450 57 T N 4.939 119.706 114.554 0.356 0.000 2.842 57 T HA 0.502 4.851 4.350 -0.001 0.000 0.308 57 T C -0.439 174.391 174.700 0.217 0.000 1.041 57 T CA -0.401 61.858 62.100 0.265 0.000 0.964 57 T CB 0.259 69.183 68.868 0.094 0.000 0.972 57 T HN 0.166 nan 8.240 nan 0.000 0.460 58 I N 4.498 125.211 120.570 0.237 0.000 2.336 58 I HA 0.431 4.601 4.170 -0.001 0.000 0.292 58 I C 0.195 176.400 176.117 0.145 0.000 0.991 58 I CA -0.940 60.443 61.300 0.139 0.000 1.227 58 I CB 1.101 39.118 38.000 0.029 0.000 1.366 58 I HN 0.565 nan 8.210 nan 0.000 0.466 59 I N 6.359 127.028 120.570 0.165 0.000 2.339 59 I HA 0.336 4.505 4.170 -0.001 0.000 0.290 59 I C 0.018 176.292 176.117 0.262 0.000 0.994 59 I CA -0.453 60.992 61.300 0.241 0.000 1.191 59 I CB 1.083 39.295 38.000 0.354 0.000 1.343 59 I HN 0.507 nan 8.210 nan 0.000 0.458 60 Q N 4.019 123.939 119.800 0.200 0.000 2.423 60 Q HA 0.562 4.902 4.340 -0.001 0.000 0.278 60 Q C -0.750 175.368 176.000 0.196 0.000 1.097 60 Q CA -0.545 55.348 55.803 0.149 0.000 0.809 60 Q CB 3.133 31.802 28.738 -0.114 0.000 1.391 60 Q HN 0.687 nan 8.270 nan 0.000 0.428 61 S N 0.237 116.050 115.700 0.188 0.000 3.379 61 S HA 0.777 5.247 4.470 -0.001 0.000 0.273 61 S C -1.371 173.381 174.600 0.254 0.000 1.027 61 S CA 0.030 58.288 58.200 0.097 0.000 1.098 61 S CB 1.371 64.401 63.200 -0.282 0.000 1.317 61 S HN 0.718 nan 8.310 nan 0.000 0.715 62 S N -0.796 114.984 115.700 0.132 0.000 2.565 62 S HA 0.685 5.154 4.470 -0.001 0.000 0.274 62 S C 0.064 174.719 174.600 0.091 0.000 1.144 62 S CA -0.057 58.231 58.200 0.148 0.000 0.849 62 S CB 0.461 63.698 63.200 0.062 0.000 1.103 62 S HN 2.263 nan 8.310 nan 0.000 0.455 63 G N 2.112 110.967 108.800 0.090 0.000 2.632 63 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.224 63 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.224 63 G C 0.142 175.103 174.900 0.102 0.000 1.341 63 G CA -0.010 45.138 45.100 0.080 0.000 0.880 63 G HN 0.882 nan 8.290 nan 0.000 0.566 64 R N -1.048 119.533 120.500 0.135 0.000 2.246 64 R HA 0.249 4.588 4.340 -0.001 0.000 0.199 64 R C 0.317 176.720 176.300 0.170 0.000 0.984 64 R CA 0.583 56.770 56.100 0.145 0.000 1.015 64 R CB 0.182 30.594 30.300 0.188 0.000 0.930 64 R HN 0.249 nan 8.270 nan 0.000 0.475 65 F N -1.003 118.948 119.950 0.001 0.000 2.492 65 F HA 0.172 4.698 4.527 -0.001 0.000 0.327 65 F C 0.881 176.713 175.800 0.053 0.000 1.079 65 F CA -1.600 56.403 58.000 0.004 0.000 0.967 65 F CB 1.090 40.080 39.000 -0.016 0.000 1.169 65 F HN -0.251 nan 8.300 nan 0.000 0.472 66 F N 1.230 121.206 119.950 0.043 0.000 2.187 66 F HA 0.152 4.678 4.527 -0.001 0.000 0.295 66 F C 0.735 176.603 175.800 0.114 0.000 1.091 66 F CA 1.311 59.355 58.000 0.072 0.000 1.308 66 F CB 0.185 39.202 39.000 0.028 0.000 1.030 66 F HN 0.310 nan 8.300 nan 0.000 0.487 67 S N -1.230 114.640 115.700 0.282 0.000 2.658 67 S HA 0.188 4.658 4.470 -0.001 0.000 0.312 67 S C 0.159 174.929 174.600 0.284 0.000 1.006 67 S CA -0.196 58.117 58.200 0.188 0.000 0.855 67 S CB 0.272 63.540 63.200 0.112 0.000 1.053 67 S HN 0.308 nan 8.310 nan 0.000 0.455 68 S N 2.629 118.433 115.700 0.174 0.000 2.650 68 S HA 0.538 5.008 4.470 -0.001 0.000 0.219 68 S C 1.353 175.984 174.600 0.053 0.000 0.960 68 S CA 0.608 58.873 58.200 0.108 0.000 0.925 68 S CB -0.634 62.498 63.200 -0.113 0.000 0.775 68 S HN 2.196 nan 8.310 nan 0.000 0.525 69 G N 1.148 109.997 108.800 0.081 0.000 2.545 69 G HA2 0.198 4.158 3.960 -0.001 0.000 0.216 69 G HA3 0.198 4.158 3.960 -0.001 0.000 0.216 69 G C -0.074 174.860 174.900 0.056 0.000 1.314 69 G CA -0.501 44.661 45.100 0.103 0.000 0.906 69 G HN 1.343 nan 8.290 nan 0.000 0.563 70 A N 0.059 122.897 122.820 0.030 0.000 2.520 70 A HA 0.471 4.791 4.320 -0.001 0.000 0.245 70 A C 0.322 177.601 177.584 -0.507 0.000 1.072 70 A CA 1.102 53.093 52.037 -0.077 0.000 0.761 70 A CB 0.292 19.323 19.000 0.051 0.000 1.004 70 A HN 0.912 nan 8.150 nan 0.000 0.499 71 D N 2.298 122.533 120.400 -0.274 0.000 2.347 71 D HA 0.414 5.053 4.640 -0.001 0.000 0.235 71 D C -1.198 175.003 176.300 -0.165 0.000 1.149 71 D CA -0.128 53.718 54.000 -0.258 0.000 0.850 71 D CB 0.041 40.794 40.800 -0.079 0.000 1.061 71 D HN 0.228 nan 8.370 nan 0.000 0.487 72 F N 4.276 124.299 119.950 0.121 0.000 2.334 72 F HA 0.284 4.811 4.527 -0.001 0.000 0.365 72 F C 1.071 176.923 175.800 0.087 0.000 1.124 72 F CA -0.978 57.112 58.000 0.150 0.000 1.166 72 F CB -0.017 39.037 39.000 0.091 0.000 1.355 72 F HN 0.163 nan 8.300 nan 0.000 0.532 90 T N -0.313 114.257 114.554 0.026 0.000 3.088 90 T HA 0.007 4.357 4.350 -0.001 0.000 0.259 90 T C 1.795 176.546 174.700 0.084 0.000 1.122 90 T CA 0.846 62.974 62.100 0.048 0.000 1.095 90 T CB 0.173 69.057 68.868 0.026 0.000 0.930 90 T HN -0.002 nan 8.240 nan 0.000 0.508 91 S N 1.090 116.821 115.700 0.052 0.000 2.442 91 S HA -0.008 4.462 4.470 -0.001 0.000 0.236 91 S C 1.643 176.317 174.600 0.123 0.000 1.007 91 S CA 0.744 58.986 58.200 0.070 0.000 0.965 91 S CB -0.139 63.075 63.200 0.023 0.000 0.773 91 S HN 0.426 nan 8.310 nan 0.000 0.504 92 K N 0.244 120.695 120.400 0.084 0.000 2.732 92 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 92 K C 0.946 177.599 176.600 0.088 0.000 0.992 92 K CA 0.074 56.393 56.287 0.053 0.000 1.035 92 K CB -0.311 32.207 32.500 0.030 0.000 0.843 92 K HN 0.606 nan 8.250 nan 0.000 0.488 93 W N 0.600 121.857 121.300 -0.072 0.000 2.538 93 W HA -0.172 4.488 4.660 -0.001 0.000 0.254 93 W C 1.237 177.708 176.519 -0.080 0.000 1.249 93 W CA 0.826 58.144 57.345 -0.044 0.000 1.253 93 W CB 0.204 29.657 29.460 -0.011 0.000 1.130 93 W HN -0.019 nan 8.180 nan 0.000 0.618 94 V N -0.263 119.568 119.914 -0.140 0.000 3.217 94 V HA -0.110 4.010 4.120 -0.001 0.000 0.264 94 V C 2.127 177.971 176.094 -0.416 0.000 1.135 94 V CA 1.899 63.867 62.300 -0.553 0.000 1.142 94 V CB -0.907 30.302 31.823 -1.022 0.000 0.754 94 V HN 0.280 nan 8.190 nan 0.000 0.484 95 S N 0.904 116.458 115.700 -0.243 0.000 2.406 95 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 95 S C 1.668 176.175 174.600 -0.154 0.000 1.020 95 S CA 1.586 59.686 58.200 -0.168 0.000 0.965 95 S CB -1.011 62.131 63.200 -0.097 0.000 0.798 95 S HN 0.698 nan 8.310 nan 0.000 0.488 96 N N 0.102 118.686 118.700 -0.194 0.000 2.416 96 N HA 0.188 4.927 4.740 -0.001 0.000 0.177 96 N C 1.266 176.643 175.510 -0.220 0.000 1.036 96 N CA 0.727 53.663 53.050 -0.190 0.000 0.901 96 N CB -0.223 38.153 38.487 -0.185 0.000 0.976 96 N HN 0.386 nan 8.380 nan 0.000 0.444 97 F N 1.362 121.032 119.950 -0.466 0.000 2.084 97 F HA -0.119 4.408 4.527 -0.001 0.000 0.296 97 F C 1.983 177.669 175.800 -0.189 0.000 1.111 97 F CA 1.080 58.848 58.000 -0.387 0.000 1.224 97 F CB -0.428 38.235 39.000 -0.561 0.000 0.991 97 F HN -0.220 nan 8.300 nan 0.000 0.471 98 V N 0.374 120.222 119.914 -0.110 0.000 2.490 98 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 98 V C 2.609 178.635 176.094 -0.112 0.000 1.061 98 V CA 1.692 63.941 62.300 -0.086 0.000 1.064 98 V CB -1.439 30.364 31.823 -0.033 0.000 0.670 98 V HN 0.486 nan 8.190 nan 0.000 0.461 99 A N -0.233 122.520 122.820 -0.112 0.000 1.968 99 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 99 A C 2.356 179.911 177.584 -0.047 0.000 1.169 99 A CA 1.261 53.259 52.037 -0.065 0.000 0.638 99 A CB -0.337 18.625 19.000 -0.063 0.000 0.812 99 A HN 0.497 nan 8.150 nan 0.000 0.446 100 R N -0.283 120.150 120.500 -0.113 0.000 2.093 100 R HA -0.031 4.308 4.340 -0.001 0.000 0.224 100 R C 1.763 178.012 176.300 -0.085 0.000 1.101 100 R CA 1.215 57.283 56.100 -0.052 0.000 0.979 100 R CB -0.239 30.015 30.300 -0.075 0.000 0.877 100 R HN 0.471 nan 8.270 nan 0.000 0.441 101 N N 0.219 118.764 118.700 -0.258 0.000 2.069 101 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 101 N C 1.751 177.188 175.510 -0.122 0.000 1.031 101 N CA 1.220 54.105 53.050 -0.274 0.000 0.852 101 N CB -0.483 37.817 38.487 -0.311 0.000 1.018 101 N HN -0.034 nan 8.380 nan 0.000 0.423 102 V N 0.476 120.355 119.914 -0.057 0.000 2.343 102 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 102 V C 2.000 178.109 176.094 0.026 0.000 1.051 102 V CA 1.549 63.845 62.300 -0.007 0.000 1.036 102 V CB -0.720 31.111 31.823 0.014 0.000 0.654 102 V HN 0.341 nan 8.190 nan 0.000 0.451 103 Y N 0.152 120.428 120.300 -0.039 0.000 2.163 103 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 103 Y C 2.491 178.405 175.900 0.023 0.000 1.136 103 Y CA 1.957 60.052 58.100 -0.008 0.000 1.147 103 Y CB -0.326 38.129 38.460 -0.009 0.000 0.987 103 Y HN 0.001 nan 8.280 nan 0.000 0.509 104 V N -0.371 119.502 119.914 -0.069 0.000 2.548 104 V HA -0.206 3.914 4.120 -0.001 0.000 0.249 104 V C 2.013 178.110 176.094 0.005 0.000 1.055 104 V CA 2.591 64.865 62.300 -0.044 0.000 1.065 104 V CB -0.664 31.251 31.823 0.154 0.000 0.681 104 V HN 0.653 nan 8.190 nan 0.000 0.462 105 T N -0.208 114.313 114.554 -0.055 0.000 2.708 105 T HA -0.212 4.137 4.350 -0.001 0.000 0.266 105 T C 1.595 176.294 174.700 -0.002 0.000 1.037 105 T CA 1.981 64.061 62.100 -0.034 0.000 1.146 105 T CB -0.405 68.434 68.868 -0.048 0.000 0.865 105 T HN 0.724 nan 8.240 nan 0.000 0.435 106 D N 1.080 121.449 120.400 -0.053 0.000 2.149 106 D HA -0.071 4.568 4.640 -0.001 0.000 0.198 106 D C 2.181 178.420 176.300 -0.101 0.000 0.990 106 D CA 1.160 55.122 54.000 -0.065 0.000 0.839 106 D CB -0.241 40.513 40.800 -0.076 0.000 0.948 106 D HN 0.354 nan 8.370 nan 0.000 0.460 107 A N -0.656 122.052 122.820 -0.187 0.000 1.902 107 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 107 A C 2.005 179.511 177.584 -0.130 0.000 1.181 107 A CA 1.026 52.937 52.037 -0.210 0.000 0.623 107 A CB -1.052 17.746 19.000 -0.337 0.000 0.818 107 A HN 0.340 nan 8.150 nan 0.000 0.443 108 F N -0.144 119.699 119.950 -0.178 0.000 2.146 108 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 108 F C 2.133 177.846 175.800 -0.146 0.000 1.096 108 F CA 1.240 59.144 58.000 -0.159 0.000 1.275 108 F CB -0.334 38.581 39.000 -0.140 0.000 1.008 108 F HN 0.107 nan 8.300 nan 0.000 0.480 109 I N 0.447 121.022 120.570 0.008 0.000 2.208 109 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 109 I C 2.119 178.195 176.117 -0.069 0.000 1.097 109 I CA 1.804 63.046 61.300 -0.096 0.000 1.363 109 I CB -0.426 37.540 38.000 -0.057 0.000 1.051 109 I HN 0.132 nan 8.210 nan 0.000 0.413 110 K N -0.465 119.906 120.400 -0.048 0.000 2.374 110 K HA 0.011 4.331 4.320 -0.001 0.000 0.196 110 K C 0.717 177.277 176.600 -0.068 0.000 1.023 110 K CA -0.059 56.195 56.287 -0.054 0.000 1.103 110 K CB -0.248 32.218 32.500 -0.057 0.000 0.848 110 K HN 0.148 nan 8.250 nan 0.000 0.528 111 H N 1.733 120.693 119.070 -0.183 0.000 3.034 111 H HA -0.012 4.544 4.556 -0.001 0.000 0.324 111 H C 0.932 176.147 175.328 -0.188 0.000 1.015 111 H CA 0.612 56.525 56.048 -0.225 0.000 1.429 111 H CB 1.094 30.672 29.762 -0.306 0.000 1.429 111 H HN 0.327 nan 8.280 nan 0.000 0.585 112 S N 3.420 118.800 115.700 -0.534 0.000 2.548 112 S HA 0.137 4.606 4.470 -0.001 0.000 0.215 112 S C 0.277 174.638 174.600 -0.398 0.000 0.976 112 S CA -0.391 57.583 58.200 -0.377 0.000 0.908 112 S CB 0.250 63.265 63.200 -0.308 0.000 0.781 112 S HN 0.317 nan 8.310 nan 0.000 0.519 113 K N 1.578 121.633 120.400 -0.576 0.000 2.095 113 K HA 0.484 4.804 4.320 -0.001 0.000 0.252 113 K C -0.527 175.990 176.600 -0.140 0.000 0.977 113 K CA -0.894 55.176 56.287 -0.362 0.000 0.900 113 K CB 1.332 33.632 32.500 -0.333 0.000 1.060 113 K HN 0.017 nan 8.250 nan 0.000 0.449 114 V N 3.036 122.842 119.914 -0.180 0.000 2.450 114 V HA 0.037 4.156 4.120 -0.001 0.000 0.281 114 V C 0.540 176.689 176.094 0.092 0.000 1.019 114 V CA -0.122 62.138 62.300 -0.066 0.000 1.062 114 V CB -0.291 31.432 31.823 -0.168 0.000 0.979 114 V HN 0.429 nan 8.190 nan 0.000 0.477 115 L N 6.896 128.163 121.223 0.074 0.000 2.275 115 L HA 0.565 4.904 4.340 -0.001 0.000 0.288 115 L C -0.287 176.617 176.870 0.057 0.000 1.046 115 L CA -0.081 54.795 54.840 0.060 0.000 0.805 115 L CB 1.197 43.251 42.059 -0.007 0.000 1.193 115 L HN 0.508 nan 8.230 nan 0.000 0.426 116 I N 3.254 123.872 120.570 0.079 0.000 2.447 116 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 116 I C -0.604 175.535 176.117 0.037 0.000 1.023 116 I CA -0.442 60.874 61.300 0.026 0.000 1.083 116 I CB 2.057 40.108 38.000 0.084 0.000 1.245 116 I HN 0.552 nan 8.210 nan 0.000 0.434 117 C N 6.540 125.822 119.300 -0.030 0.000 2.341 117 C HA 0.567 5.027 4.460 -0.001 0.000 0.338 117 C C 0.302 175.334 174.990 0.070 0.000 1.257 117 C CA -0.275 58.764 59.018 0.034 0.000 1.883 117 C CB -0.080 27.615 27.740 -0.075 0.000 2.334 117 C HN 0.895 nan 8.230 nan 0.000 0.524 118 C N 7.205 126.619 119.300 0.191 0.000 2.225 118 C HA 0.364 4.823 4.460 -0.001 0.000 0.323 118 C C 0.131 175.406 174.990 0.476 0.000 1.164 118 C CA -0.626 58.550 59.018 0.263 0.000 1.565 118 C CB -1.056 26.650 27.740 -0.057 0.000 2.124 118 C HN 0.879 nan 8.230 nan 0.000 0.461 119 L N 5.950 127.412 121.223 0.397 0.000 2.295 119 L HA 0.235 4.574 4.340 -0.001 0.000 0.288 119 L C 1.046 178.028 176.870 0.186 0.000 1.079 119 L CA 0.177 55.140 54.840 0.204 0.000 0.830 119 L CB 0.425 42.500 42.059 0.026 0.000 1.200 119 L HN 0.781 nan 8.230 nan 0.000 0.438 120 N N 3.002 121.877 118.700 0.292 0.000 2.336 120 N HA 0.112 4.851 4.740 -0.001 0.000 0.189 120 N C 0.316 175.799 175.510 -0.045 0.000 1.113 120 N CA 0.258 53.331 53.050 0.038 0.000 0.858 120 N CB 1.228 39.872 38.487 0.261 0.000 0.970 120 N HN 0.584 nan 8.380 nan 0.000 0.471 121 G N -0.108 108.674 108.800 -0.031 0.000 2.325 121 G HA2 0.302 4.262 3.960 -0.001 0.000 0.295 121 G HA3 0.302 4.262 3.960 -0.001 0.000 0.295 121 G C -3.371 171.341 174.900 -0.313 0.000 1.274 121 G CA -0.889 44.088 45.100 -0.206 0.000 0.857 121 G HN -0.060 nan 8.290 nan 0.000 0.499 122 P HA 0.448 nan 4.420 nan 0.000 0.268 122 P C -0.434 176.613 177.300 -0.422 0.000 1.208 122 P CA 0.324 62.880 63.100 -0.907 0.000 0.777 122 P CB 1.133 31.781 31.700 -1.754 0.000 0.875 123 A N 2.802 125.445 122.820 -0.295 0.000 2.393 123 A HA 0.753 5.072 4.320 -0.001 0.000 0.306 123 A C -0.865 176.651 177.584 -0.113 0.000 1.050 123 A CA -0.631 51.391 52.037 -0.026 0.000 0.724 123 A CB 0.820 19.826 19.000 0.010 0.000 1.248 123 A HN 0.411 nan 8.150 nan 0.000 0.424 124 I N 1.828 122.390 120.570 -0.014 0.000 2.689 124 I HA 0.613 4.783 4.170 -0.001 0.000 0.299 124 I C 1.068 177.157 176.117 -0.047 0.000 1.059 124 I CA 0.063 61.325 61.300 -0.062 0.000 1.055 124 I CB 2.009 40.053 38.000 0.074 0.000 1.243 124 I HN 1.163 nan 8.210 nan 0.000 0.425 125 G N 3.850 112.582 108.800 -0.114 0.000 2.591 125 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.298 125 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.298 125 G C 0.536 175.529 174.900 0.154 0.000 1.195 125 G CA 0.703 45.841 45.100 0.064 0.000 0.989 125 G HN 0.626 nan 8.290 nan 0.000 0.551 126 L N 1.706 123.028 121.223 0.164 0.000 2.083 126 L HA 0.074 4.413 4.340 -0.001 0.000 0.209 126 L C 3.230 180.129 176.870 0.049 0.000 1.083 126 L CA 3.446 58.313 54.840 0.045 0.000 0.752 126 L CB -0.819 41.078 42.059 -0.270 0.000 0.899 126 L HN 1.252 nan 8.230 nan 0.000 0.433 127 S N -0.684 115.117 115.700 0.168 0.000 2.423 127 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 127 S C 2.074 176.756 174.600 0.137 0.000 1.014 127 S CA 0.762 59.104 58.200 0.236 0.000 0.965 127 S CB -0.686 62.722 63.200 0.345 0.000 0.785 127 S HN 0.497 nan 8.310 nan 0.000 0.495 128 A N 1.235 124.076 122.820 0.035 0.000 2.066 128 A HA 0.481 4.800 4.320 -0.001 0.000 0.218 128 A C 2.416 180.098 177.584 0.164 0.000 1.157 128 A CA 1.290 53.279 52.037 -0.081 0.000 0.670 128 A CB -1.132 17.538 19.000 -0.551 0.000 0.804 128 A HN 0.859 nan 8.150 nan 0.000 0.453 129 A N -0.094 122.870 122.820 0.240 0.000 1.930 129 A HA 0.096 4.415 4.320 -0.001 0.000 0.215 129 A C 2.061 179.671 177.584 0.044 0.000 1.176 129 A CA 1.171 53.371 52.037 0.273 0.000 0.632 129 A CB -0.462 18.672 19.000 0.223 0.000 0.819 129 A HN 0.453 nan 8.150 nan 0.000 0.445 130 L N -0.424 120.730 121.223 -0.115 0.000 2.093 130 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 130 L C 2.422 179.184 176.870 -0.180 0.000 1.085 130 L CA 0.773 55.367 54.840 -0.411 0.000 0.755 130 L CB -0.712 40.869 42.059 -0.796 0.000 0.904 130 L HN 0.203 nan 8.230 nan 0.000 0.435 131 V N 0.643 120.528 119.914 -0.048 0.000 2.332 131 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 131 V C 2.690 178.875 176.094 0.152 0.000 1.055 131 V CA 1.919 64.214 62.300 -0.008 0.000 1.038 131 V CB -0.917 30.867 31.823 -0.065 0.000 0.651 131 V HN 0.508 nan 8.190 nan 0.000 0.450 132 A N -0.931 122.027 122.820 0.231 0.000 2.209 132 A HA 0.060 4.379 4.320 -0.001 0.000 0.212 132 A C 1.996 179.665 177.584 0.141 0.000 1.158 132 A CA 0.950 53.173 52.037 0.311 0.000 0.742 132 A CB -0.366 18.785 19.000 0.251 0.000 0.790 132 A HN 0.553 nan 8.150 nan 0.000 0.472 133 L N -0.875 120.376 121.223 0.046 0.000 2.585 133 L HA 0.085 4.424 4.340 -0.001 0.000 0.226 133 L C 0.281 177.166 176.870 0.025 0.000 1.113 133 L CA -0.527 54.295 54.840 -0.030 0.000 0.876 133 L CB -0.117 41.919 42.059 -0.037 0.000 1.072 133 L HN 0.279 nan 8.230 nan 0.000 0.468 134 C N 0.526 119.854 119.300 0.047 0.000 2.595 134 C HA 0.045 4.505 4.460 -0.001 0.000 0.384 134 C C 1.798 176.741 174.990 -0.078 0.000 1.289 134 C CA -0.758 58.273 59.018 0.022 0.000 2.372 134 C CB 0.935 28.681 27.740 0.010 0.000 2.593 134 C HN 0.417 nan 8.230 nan 0.000 0.639 135 D N 0.475 120.836 120.400 -0.066 0.000 2.183 135 D HA 0.093 4.732 4.640 -0.001 0.000 0.203 135 D C 0.286 176.493 176.300 -0.155 0.000 0.969 135 D CA 1.494 55.444 54.000 -0.083 0.000 0.842 135 D CB 0.271 41.051 40.800 -0.033 0.000 0.957 135 D HN 0.503 nan 8.370 nan 0.000 0.484 136 I N 0.218 120.662 120.570 -0.210 0.000 2.722 136 I HA 0.221 4.391 4.170 -0.001 0.000 0.295 136 I C -1.175 174.658 176.117 -0.474 0.000 1.161 136 I CA -0.801 60.295 61.300 -0.341 0.000 1.032 136 I CB 3.325 41.154 38.000 -0.285 0.000 1.244 136 I HN -0.407 nan 8.210 nan 0.000 0.421 137 V N 5.501 125.054 119.914 -0.602 0.000 2.623 137 V HA 0.454 4.573 4.120 -0.001 0.000 0.304 137 V C -1.242 174.617 176.094 -0.393 0.000 1.054 137 V CA -0.714 61.294 62.300 -0.487 0.000 0.882 137 V CB 1.904 33.404 31.823 -0.538 0.000 1.002 137 V HN 0.471 nan 8.190 nan 0.000 0.424 138 Y N 1.851 122.220 120.300 0.114 0.000 2.446 138 Y HA 0.668 5.217 4.550 -0.001 0.000 0.338 138 Y C 0.697 176.822 175.900 0.376 0.000 1.055 138 Y CA -0.714 57.560 58.100 0.290 0.000 1.101 138 Y CB 2.295 40.955 38.460 0.332 0.000 1.221 138 Y HN 0.674 nan 8.280 nan 0.000 0.460 139 S N 2.140 118.173 115.700 0.555 0.000 2.503 139 S HA 0.394 4.863 4.470 -0.001 0.000 0.301 139 S C 0.367 174.974 174.600 0.011 0.000 1.087 139 S CA -0.854 57.511 58.200 0.276 0.000 1.042 139 S CB 1.659 65.031 63.200 0.286 0.000 1.043 139 S HN 0.874 nan 8.310 nan 0.000 0.489 140 I N 1.391 121.578 120.570 -0.637 0.000 2.202 140 I HA -0.065 4.105 4.170 -0.001 0.000 0.242 140 I C 0.196 176.116 176.117 -0.328 0.000 1.091 140 I CA 1.422 62.116 61.300 -1.009 0.000 1.368 140 I CB -0.175 37.130 38.000 -1.159 0.000 1.058 140 I HN 0.973 nan 8.210 nan 0.000 0.410 141 N N -1.330 117.221 118.700 -0.248 0.000 3.308 141 N HA 0.058 4.797 4.740 -0.001 0.000 0.276 141 N C -0.642 174.634 175.510 -0.390 0.000 1.533 141 N CA -0.114 52.797 53.050 -0.231 0.000 0.878 141 N CB 0.015 38.387 38.487 -0.191 0.000 1.566 141 N HN -0.049 nan 8.380 nan 0.000 0.546 142 D N -1.174 118.870 120.400 -0.594 0.000 2.324 142 D HA 0.045 4.684 4.640 -0.001 0.000 0.235 142 D C 0.145 176.194 176.300 -0.418 0.000 1.095 142 D CA 0.476 53.828 54.000 -1.079 0.000 0.871 142 D CB -0.058 40.089 40.800 -1.090 0.000 0.906 142 D HN 0.608 nan 8.370 nan 0.000 0.522 143 K N 0.336 120.604 120.400 -0.220 0.000 2.374 143 K HA 0.108 4.428 4.320 -0.001 0.000 0.196 143 K C 0.692 177.287 176.600 -0.008 0.000 1.023 143 K CA -0.053 56.195 56.287 -0.064 0.000 1.103 143 K CB 0.871 33.336 32.500 -0.058 0.000 0.848 143 K HN 0.181 nan 8.250 nan 0.000 0.528 144 V N 0.161 120.050 119.914 -0.041 0.000 3.139 144 V HA 0.098 4.218 4.120 -0.001 0.000 0.307 144 V C -0.311 175.834 176.094 0.085 0.000 1.095 144 V CA -0.369 61.895 62.300 -0.061 0.000 1.160 144 V CB -0.442 31.381 31.823 0.000 0.000 1.003 144 V HN 0.308 nan 8.190 nan 0.000 0.489 145 Y N 1.020 121.300 120.300 -0.033 0.000 2.656 145 Y HA 0.806 5.356 4.550 -0.001 0.000 0.334 145 Y C -1.408 174.457 175.900 -0.058 0.000 1.179 145 Y CA -1.759 56.332 58.100 -0.015 0.000 1.050 145 Y CB 1.497 39.940 38.460 -0.029 0.000 1.308 145 Y HN 0.642 nan 8.280 nan 0.000 0.456 146 L N 3.248 124.569 121.223 0.164 0.000 2.341 146 L HA 0.652 4.991 4.340 -0.001 0.000 0.278 146 L C -1.359 175.520 176.870 0.015 0.000 1.005 146 L CA -1.012 53.794 54.840 -0.056 0.000 0.818 146 L CB 1.966 43.950 42.059 -0.126 0.000 1.259 146 L HN 0.688 nan 8.230 nan 0.000 0.418 147 L N 3.335 124.429 121.223 -0.216 0.000 2.386 147 L HA 0.526 4.865 4.340 -0.001 0.000 0.271 147 L C -1.602 174.931 176.870 -0.561 0.000 0.993 147 L CA -0.074 54.673 54.840 -0.154 0.000 0.819 147 L CB 1.617 43.734 42.059 0.097 0.000 1.294 147 L HN 0.294 nan 8.230 nan 0.000 0.414 148 Y N 5.667 125.866 120.300 -0.168 0.000 2.646 148 Y HA 0.442 4.991 4.550 -0.001 0.000 0.334 148 Y C -2.022 173.471 175.900 -0.680 0.000 1.004 148 Y CA -1.876 55.856 58.100 -0.613 0.000 1.301 148 Y CB 1.030 39.069 38.460 -0.703 0.000 1.093 148 Y HN 0.478 nan 8.280 nan 0.000 0.530 149 P HA 0.141 nan 4.420 nan 0.000 0.218 149 P C 0.328 177.608 177.300 -0.033 0.000 1.826 149 P CA -0.042 62.972 63.100 -0.143 0.000 0.946 149 P CB -0.551 31.134 31.700 -0.025 0.000 1.728 150 F N 0.949 120.972 119.950 0.121 0.000 2.134 150 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 150 F C 2.589 178.405 175.800 0.026 0.000 1.097 150 F CA 0.853 58.895 58.000 0.070 0.000 1.264 150 F CB -0.957 38.057 39.000 0.023 0.000 1.001 150 F HN 0.099 nan 8.300 nan 0.000 0.479 151 A N -0.053 122.868 122.820 0.168 0.000 2.015 151 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 151 A C 1.793 179.431 177.584 0.090 0.000 1.163 151 A CA 1.764 53.859 52.037 0.097 0.000 0.646 151 A CB -0.707 18.326 19.000 0.054 0.000 0.806 151 A HN 0.348 nan 8.150 nan 0.000 0.448 152 N N -0.592 118.166 118.700 0.096 0.000 2.463 152 N HA 0.097 4.836 4.740 -0.001 0.000 0.181 152 N C 0.994 176.575 175.510 0.119 0.000 1.078 152 N CA 0.611 53.716 53.050 0.093 0.000 0.902 152 N CB -0.124 38.410 38.487 0.079 0.000 0.970 152 N HN 0.466 nan 8.380 nan 0.000 0.451 153 L N -1.623 119.695 121.223 0.158 0.000 2.693 153 L HA 0.362 4.702 4.340 -0.001 0.000 0.235 153 L C 0.878 177.804 176.870 0.094 0.000 1.127 153 L CA 0.068 55.033 54.840 0.209 0.000 0.914 153 L CB 0.179 42.466 42.059 0.380 0.000 1.193 153 L HN 0.087 nan 8.230 nan 0.000 0.502 154 G N 1.165 109.994 108.800 0.049 0.000 2.221 154 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.265 154 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.265 154 G C -0.100 174.735 174.900 -0.108 0.000 1.041 154 G CA 0.381 45.479 45.100 -0.003 0.000 0.807 154 G HN 0.256 nan 8.290 nan 0.000 0.502 155 L N -1.035 120.116 121.223 -0.119 0.000 2.211 155 L HA 0.872 5.212 4.340 -0.001 0.000 0.259 155 L C 1.059 177.695 176.870 -0.389 0.000 1.031 155 L CA -1.482 53.171 54.840 -0.311 0.000 0.877 155 L CB 1.534 43.517 42.059 -0.128 0.000 1.457 155 L HN 0.293 nan 8.230 nan 0.000 0.466 156 I N -3.496 116.753 120.570 -0.535 0.000 3.595 156 I HA 0.539 4.708 4.170 -0.001 0.000 0.289 156 I C -0.066 175.611 176.117 -0.734 0.000 1.145 156 I CA -0.785 60.212 61.300 -0.505 0.000 1.071 156 I CB 1.666 39.341 38.000 -0.541 0.000 1.364 156 I HN 0.576 nan 8.210 nan 0.000 0.486 157 T N 0.491 114.703 114.554 -0.570 0.000 2.937 157 T HA 0.307 4.656 4.350 -0.001 0.000 0.316 157 T C -0.267 174.025 174.700 -0.679 0.000 1.079 157 T CA -0.336 61.326 62.100 -0.730 0.000 1.131 157 T CB 0.355 69.063 68.868 -0.266 0.000 1.000 157 T HN 0.875 nan 8.240 nan 0.000 0.549 158 E N 0.248 120.045 120.200 -0.673 0.000 2.456 158 E HA 0.569 4.918 4.350 -0.001 0.000 0.276 158 E C 0.563 177.118 176.600 -0.074 0.000 0.981 158 E CA -1.198 55.031 56.400 -0.285 0.000 0.814 158 E CB 0.867 30.424 29.700 -0.238 0.000 1.382 158 E HN 0.994 nan 8.360 nan 0.000 0.459 159 G N -0.604 108.170 108.800 -0.044 0.000 2.168 159 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.257 159 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.257 159 G C 1.018 175.940 174.900 0.037 0.000 0.997 159 G CA 0.848 45.940 45.100 -0.013 0.000 0.708 159 G HN 1.773 nan 8.290 nan 0.000 0.520 160 G N -1.932 106.898 108.800 0.050 0.000 2.143 160 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.249 160 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.249 160 G C 1.412 176.390 174.900 0.131 0.000 0.981 160 G CA 1.644 46.839 45.100 0.158 0.000 0.665 160 G HN 2.118 nan 8.290 nan 0.000 0.528 161 T N -2.420 112.156 114.554 0.037 0.000 3.035 161 T HA 0.014 4.364 4.350 -0.001 0.000 0.268 161 T C 2.202 176.852 174.700 -0.083 0.000 1.109 161 T CA 2.036 64.116 62.100 -0.034 0.000 1.119 161 T CB -0.393 68.435 68.868 -0.067 0.000 0.900 161 T HN 0.305 nan 8.240 nan 0.000 0.503 162 T N 1.882 116.383 114.554 -0.088 0.000 2.699 162 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 162 T C 2.009 176.619 174.700 -0.150 0.000 1.036 162 T CA 1.428 63.456 62.100 -0.121 0.000 1.147 162 T CB -0.453 68.346 68.868 -0.115 0.000 0.862 162 T HN 0.299 nan 8.240 nan 0.000 0.446 163 V N 1.391 121.188 119.914 -0.195 0.000 2.575 163 V HA -0.048 4.072 4.120 -0.001 0.000 0.242 163 V C 2.748 178.687 176.094 -0.259 0.000 1.045 163 V CA 1.516 63.602 62.300 -0.357 0.000 1.065 163 V CB -0.382 30.957 31.823 -0.807 0.000 0.717 163 V HN 0.617 nan 8.190 nan 0.000 0.467 164 S N 0.245 115.928 115.700 -0.029 0.000 2.423 164 S HA -0.080 4.389 4.470 -0.001 0.000 0.231 164 S C 1.933 176.541 174.600 0.013 0.000 1.014 164 S CA 1.277 59.565 58.200 0.148 0.000 0.965 164 S CB -0.494 62.881 63.200 0.292 0.000 0.785 164 S HN 0.497 nan 8.310 nan 0.000 0.495 165 L N 1.161 122.354 121.223 -0.050 0.000 2.044 165 L HA 0.092 4.432 4.340 -0.001 0.000 0.205 165 L C -0.661 176.258 176.870 0.081 0.000 1.075 165 L CA 0.849 55.680 54.840 -0.015 0.000 0.747 165 L CB -1.627 40.316 42.059 -0.193 0.000 0.903 165 L HN 0.249 nan 8.230 nan 0.000 0.435 166 P HA -0.165 nan 4.420 nan 0.000 0.219 166 P C 1.980 179.274 177.300 -0.009 0.000 1.150 166 P CA 1.178 64.299 63.100 0.035 0.000 0.814 166 P CB 0.119 31.814 31.700 -0.008 0.000 0.787 167 L N -0.282 120.894 121.223 -0.079 0.000 2.017 167 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 167 L C 1.754 178.569 176.870 -0.093 0.000 1.073 167 L CA 2.051 56.820 54.840 -0.119 0.000 0.745 167 L CB -0.278 41.680 42.059 -0.167 0.000 0.894 167 L HN -0.011 nan 8.230 nan 0.000 0.432 168 K N -1.668 118.646 120.400 -0.144 0.000 2.352 168 K HA 0.050 4.369 4.320 -0.001 0.000 0.194 168 K C 1.215 177.482 176.600 -0.555 0.000 1.038 168 K CA 0.509 56.595 56.287 -0.335 0.000 1.023 168 K CB 0.394 32.656 32.500 -0.396 0.000 0.840 168 K HN 0.244 nan 8.250 nan 0.000 0.519 169 F N 0.390 120.349 119.950 0.015 0.000 2.746 169 F HA 0.258 4.785 4.527 -0.001 0.000 0.320 169 F C 0.677 176.532 175.800 0.093 0.000 1.097 169 F CA -0.209 57.834 58.000 0.072 0.000 1.195 169 F CB 1.481 40.576 39.000 0.159 0.000 1.056 169 F HN -0.007 nan 8.300 nan 0.000 0.562 170 G N 0.995 109.906 108.800 0.185 0.000 2.719 170 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.686 170 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.686 170 G C 0.621 175.624 174.900 0.171 0.000 1.201 170 G CA -0.199 44.989 45.100 0.146 0.000 0.768 170 G HN 0.289 nan 8.290 nan 0.000 0.629 171 T N -1.036 113.604 114.554 0.144 0.000 2.770 171 T HA -0.114 4.235 4.350 -0.001 0.000 0.263 171 T C 2.018 176.876 174.700 0.262 0.000 1.039 171 T CA 2.033 64.253 62.100 0.199 0.000 1.142 171 T CB -0.208 68.766 68.868 0.177 0.000 0.868 171 T HN 0.489 nan 8.240 nan 0.000 0.435 172 N N 1.247 120.046 118.700 0.164 0.000 2.120 172 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 172 N C 2.097 177.696 175.510 0.148 0.000 1.024 172 N CA 1.743 54.874 53.050 0.134 0.000 0.852 172 N CB -1.136 37.389 38.487 0.063 0.000 1.003 172 N HN 0.476 nan 8.380 nan 0.000 0.424 173 T N 0.007 114.639 114.554 0.129 0.000 2.746 173 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 173 T C 1.853 176.582 174.700 0.047 0.000 1.039 173 T CA 1.510 63.654 62.100 0.074 0.000 1.142 173 T CB -0.504 68.442 68.868 0.131 0.000 0.866 173 T HN 0.293 nan 8.240 nan 0.000 0.444 174 T N 0.812 115.477 114.554 0.185 0.000 2.746 174 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 174 T C 1.609 176.328 174.700 0.031 0.000 1.039 174 T CA 1.181 63.392 62.100 0.185 0.000 1.142 174 T CB -0.459 68.504 68.868 0.159 0.000 0.866 174 T HN 0.427 nan 8.240 nan 0.000 0.444 175 Y N 1.267 121.564 120.300 -0.005 0.000 2.145 175 Y HA -0.137 4.412 4.550 -0.001 0.000 0.286 175 Y C 2.669 178.504 175.900 -0.108 0.000 1.145 175 Y CA 1.617 59.681 58.100 -0.060 0.000 1.148 175 Y CB -0.353 38.079 38.460 -0.047 0.000 0.981 175 Y HN 0.195 nan 8.280 nan 0.000 0.507 176 E N -0.262 120.007 120.200 0.116 0.000 2.070 176 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 176 E C 2.105 178.712 176.600 0.011 0.000 1.004 176 E CA 2.223 58.694 56.400 0.119 0.000 0.805 176 E CB -0.661 29.093 29.700 0.090 0.000 0.744 176 E HN 0.447 nan 8.360 nan 0.000 0.451 177 C N -0.131 119.049 119.300 -0.200 0.000 2.453 177 C HA 0.022 4.482 4.460 -0.001 0.000 0.277 177 C C 2.689 177.591 174.990 -0.147 0.000 1.262 177 C CA 0.539 59.360 59.018 -0.329 0.000 1.718 177 C CB -1.062 26.064 27.740 -1.024 0.000 2.031 177 C HN 0.456 nan 8.230 nan 0.000 0.480 178 L N -0.083 121.075 121.223 -0.108 0.000 2.072 178 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 178 L C 2.741 179.542 176.870 -0.115 0.000 1.079 178 L CA 1.145 55.952 54.840 -0.056 0.000 0.752 178 L CB -0.596 41.429 42.059 -0.057 0.000 0.906 178 L HN 0.286 nan 8.230 nan 0.000 0.436 179 M N -0.864 118.589 119.600 -0.245 0.000 2.159 179 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 179 M C 1.641 177.651 176.300 -0.484 0.000 1.063 179 M CA 1.717 56.750 55.300 -0.445 0.000 1.110 179 M CB -0.828 31.334 32.600 -0.731 0.000 1.374 179 M HN 0.144 nan 8.290 nan 0.000 0.411 180 F N -0.367 119.580 119.950 -0.006 0.000 2.647 180 F HA 0.207 4.733 4.527 -0.001 0.000 0.300 180 F C 0.722 176.501 175.800 -0.036 0.000 1.106 180 F CA -0.618 57.371 58.000 -0.020 0.000 1.313 180 F CB -0.260 38.720 39.000 -0.033 0.000 1.007 180 F HN 0.219 nan 8.300 nan 0.000 0.536 181 N N 2.196 120.936 118.700 0.066 0.000 2.714 181 N HA -0.260 4.479 4.740 -0.001 0.000 0.252 181 N C -0.857 174.654 175.510 0.001 0.000 1.014 181 N CA 0.564 53.628 53.050 0.023 0.000 0.735 181 N CB -0.833 37.675 38.487 0.034 0.000 0.924 181 N HN 0.368 nan 8.380 nan 0.000 0.540 182 K N 0.489 120.871 120.400 -0.031 0.000 2.203 182 K HA 0.508 4.827 4.320 -0.001 0.000 0.251 182 K C -2.325 174.176 176.600 -0.166 0.000 0.944 182 K CA -1.938 54.292 56.287 -0.095 0.000 0.829 182 K CB 1.469 33.912 32.500 -0.095 0.000 1.125 182 K HN 0.126 nan 8.250 nan 0.000 0.430 183 P HA 0.049 nan 4.420 nan 0.000 0.271 183 P C -0.912 176.272 177.300 -0.193 0.000 1.218 183 P CA -0.101 62.926 63.100 -0.121 0.000 0.780 183 P CB 0.380 31.919 31.700 -0.269 0.000 0.901 184 F N 1.935 121.806 119.950 -0.132 0.000 2.404 184 F HA 0.283 4.810 4.527 -0.001 0.000 0.359 184 F C 1.452 177.187 175.800 -0.109 0.000 1.134 184 F CA 0.063 57.900 58.000 -0.273 0.000 1.160 184 F CB 0.343 38.962 39.000 -0.634 0.000 1.186 184 F HN 0.050 nan 8.300 nan 0.000 0.526 185 K N 1.602 122.037 120.400 0.057 0.000 2.127 185 K HA 0.123 4.442 4.320 -0.001 0.000 0.240 185 K C 0.808 177.521 176.600 0.188 0.000 1.024 185 K CA -0.702 55.670 56.287 0.142 0.000 0.918 185 K CB 0.632 33.176 32.500 0.072 0.000 1.108 185 K HN 0.527 nan 8.250 nan 0.000 0.485 186 Y N 1.658 122.024 120.300 0.109 0.000 2.114 186 Y HA -0.322 4.227 4.550 -0.001 0.000 0.282 186 Y C 1.348 177.320 175.900 0.120 0.000 1.165 186 Y CA 2.215 60.386 58.100 0.119 0.000 1.148 186 Y CB -0.165 38.349 38.460 0.091 0.000 0.972 186 Y HN 0.659 nan 8.280 nan 0.000 0.504 187 D N 0.035 120.482 120.400 0.078 0.000 2.123 187 D HA -0.208 4.432 4.640 -0.001 0.000 0.196 187 D C 2.225 178.510 176.300 -0.024 0.000 0.992 187 D CA 1.593 55.585 54.000 -0.014 0.000 0.833 187 D CB -0.257 40.587 40.800 0.073 0.000 0.954 187 D HN 0.326 nan 8.370 nan 0.000 0.455 188 I N 0.313 120.902 120.570 0.031 0.000 2.252 188 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 188 I C 2.253 178.485 176.117 0.191 0.000 1.102 188 I CA 1.010 62.364 61.300 0.090 0.000 1.385 188 I CB -0.684 37.344 38.000 0.047 0.000 1.064 188 I HN 0.135 nan 8.210 nan 0.000 0.414 189 M N -0.485 119.221 119.600 0.176 0.000 2.159 189 M HA -0.245 4.234 4.480 -0.001 0.000 0.263 189 M C 2.510 178.885 176.300 0.123 0.000 1.063 189 M CA 1.575 57.048 55.300 0.288 0.000 1.110 189 M CB -0.465 32.304 32.600 0.282 0.000 1.374 189 M HN 0.269 nan 8.290 nan 0.000 0.411 190 C N 0.088 119.321 119.300 -0.112 0.000 2.467 190 C HA -0.044 4.416 4.460 -0.001 0.000 0.279 190 C C 2.329 177.307 174.990 -0.020 0.000 1.347 190 C CA 0.487 59.425 59.018 -0.132 0.000 1.748 190 C CB -0.945 26.608 27.740 -0.312 0.000 1.977 190 C HN 0.540 nan 8.230 nan 0.000 0.501 191 E N 1.105 121.310 120.200 0.008 0.000 2.204 191 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 191 E C 1.235 177.876 176.600 0.067 0.000 0.990 191 E CA 0.726 57.151 56.400 0.041 0.000 0.821 191 E CB -0.126 29.605 29.700 0.052 0.000 0.750 191 E HN 0.662 nan 8.360 nan 0.000 0.477 192 N N -0.360 118.401 118.700 0.102 0.000 2.230 192 N HA 0.028 4.768 4.740 -0.001 0.000 0.202 192 N C 0.693 176.235 175.510 0.053 0.000 1.119 192 N CA 0.682 53.781 53.050 0.082 0.000 0.851 192 N CB 1.457 40.002 38.487 0.096 0.000 0.990 192 N HN 0.194 nan 8.380 nan 0.000 0.497 193 G N 1.464 110.300 108.800 0.059 0.000 2.168 193 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 193 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 193 G C 0.515 175.436 174.900 0.036 0.000 0.997 193 G CA 0.296 45.418 45.100 0.037 0.000 0.708 193 G HN 0.433 nan 8.290 nan 0.000 0.520 194 F N 0.298 120.194 119.950 -0.090 0.000 2.206 194 F HA 0.363 4.890 4.527 -0.001 0.000 0.298 194 F C 1.448 177.216 175.800 -0.053 0.000 1.090 194 F CA 0.720 58.641 58.000 -0.131 0.000 1.323 194 F CB 0.170 39.088 39.000 -0.137 0.000 1.028 194 F HN 0.188 nan 8.300 nan 0.000 0.492 195 I N 0.310 120.939 120.570 0.099 0.000 2.315 195 I HA 0.073 4.242 4.170 -0.001 0.000 0.291 195 I C 1.226 177.373 176.117 0.050 0.000 1.006 195 I CA -0.204 61.133 61.300 0.062 0.000 1.265 195 I CB 1.523 39.643 38.000 0.201 0.000 1.387 195 I HN -0.085 nan 8.210 nan 0.000 0.475 196 S N 4.450 120.163 115.700 0.022 0.000 2.414 196 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 196 S C 0.563 175.306 174.600 0.239 0.000 1.022 196 S CA 0.872 59.135 58.200 0.105 0.000 0.958 196 S CB 0.023 63.275 63.200 0.087 0.000 0.797 196 S HN 0.608 nan 8.310 nan 0.000 0.493 197 K N 1.317 121.956 120.400 0.399 0.000 2.550 197 K HA 0.192 4.511 4.320 -0.001 0.000 0.252 197 K C -1.802 175.012 176.600 0.358 0.000 0.943 197 K CA -0.478 55.970 56.287 0.269 0.000 0.806 197 K CB 1.162 33.708 32.500 0.076 0.000 1.289 197 K HN 0.102 nan 8.250 nan 0.000 0.435 198 N N 4.399 123.240 118.700 0.235 0.000 2.426 198 N HA 0.195 4.935 4.740 -0.001 0.000 0.275 198 N C -0.294 175.310 175.510 0.156 0.000 1.019 198 N CA -0.315 52.913 53.050 0.297 0.000 0.941 198 N CB 0.508 39.178 38.487 0.304 0.000 1.123 198 N HN 0.457 nan 8.380 nan 0.000 0.486 199 F N 2.022 122.042 119.950 0.116 0.000 2.754 199 F HA 0.150 4.676 4.527 -0.001 0.000 0.297 199 F C 1.076 176.897 175.800 0.035 0.000 1.122 199 F CA -0.247 57.814 58.000 0.102 0.000 1.400 199 F CB -0.367 38.778 39.000 0.242 0.000 1.117 199 F HN 0.563 nan 8.300 nan 0.000 0.587 200 N N 1.322 120.092 118.700 0.118 0.000 2.688 200 N HA -0.243 4.497 4.740 -0.001 0.000 0.258 200 N C -0.781 174.749 175.510 0.034 0.000 1.016 200 N CA 0.490 53.555 53.050 0.024 0.000 0.747 200 N CB -0.901 37.593 38.487 0.012 0.000 0.895 200 N HN 0.239 nan 8.380 nan 0.000 0.543 201 M N 0.276 119.888 119.600 0.020 0.000 2.578 201 M HA 0.525 5.004 4.480 -0.001 0.000 0.321 201 M C -2.000 174.279 176.300 -0.035 0.000 1.182 201 M CA -2.019 53.292 55.300 0.019 0.000 0.965 201 M CB 1.602 34.245 32.600 0.072 0.000 1.694 201 M HN -0.058 nan 8.290 nan 0.000 0.461 202 P HA 0.089 nan 4.420 nan 0.000 0.269 202 P C -0.190 177.087 177.300 -0.038 0.000 1.215 202 P CA 0.034 63.119 63.100 -0.024 0.000 0.780 202 P CB 0.437 32.136 31.700 -0.003 0.000 0.898 203 S N 0.060 115.735 115.700 -0.042 0.000 2.607 203 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 203 S C 1.500 176.099 174.600 -0.001 0.000 0.969 203 S CA 0.939 59.114 58.200 -0.040 0.000 0.927 203 S CB -0.669 62.508 63.200 -0.040 0.000 0.772 203 S HN 0.635 nan 8.310 nan 0.000 0.533 204 S N 0.769 116.475 115.700 0.009 0.000 2.548 204 S HA 0.169 4.639 4.470 -0.001 0.000 0.215 204 S C 0.373 174.992 174.600 0.031 0.000 0.976 204 S CA -0.324 57.889 58.200 0.022 0.000 0.908 204 S CB -0.177 63.034 63.200 0.019 0.000 0.781 204 S HN 0.485 nan 8.310 nan 0.000 0.519 205 N N 0.239 118.959 118.700 0.034 0.000 2.727 205 N HA 0.473 5.213 4.740 -0.001 0.000 0.252 205 N C 0.632 176.194 175.510 0.086 0.000 1.283 205 N CA 0.194 53.276 53.050 0.053 0.000 0.782 205 N CB 0.919 39.433 38.487 0.046 0.000 1.199 205 N HN 0.234 nan 8.380 nan 0.000 0.520 206 A N 1.469 124.354 122.820 0.108 0.000 1.972 206 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 206 A C 1.853 179.542 177.584 0.175 0.000 1.169 206 A CA 1.200 53.356 52.037 0.199 0.000 0.635 206 A CB -0.191 18.919 19.000 0.182 0.000 0.810 206 A HN 0.729 nan 8.150 nan 0.000 0.446 207 E N -0.389 119.871 120.200 0.100 0.000 2.051 207 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 207 E C 2.264 178.867 176.600 0.006 0.000 0.991 207 E CA 1.010 57.434 56.400 0.041 0.000 0.799 207 E CB -0.199 29.529 29.700 0.047 0.000 0.748 207 E HN 0.599 nan 8.360 nan 0.000 0.449 208 A N 0.498 123.342 122.820 0.040 0.000 1.969 208 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 208 A C 1.937 179.534 177.584 0.022 0.000 1.169 208 A CA 0.961 53.012 52.037 0.024 0.000 0.635 208 A CB -0.731 18.297 19.000 0.046 0.000 0.810 208 A HN 0.482 nan 8.150 nan 0.000 0.445 209 F N 1.154 121.043 119.950 -0.100 0.000 2.146 209 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 209 F C 2.012 177.637 175.800 -0.290 0.000 1.096 209 F CA 1.804 59.685 58.000 -0.198 0.000 1.275 209 F CB -0.179 38.735 39.000 -0.143 0.000 1.008 209 F HN 0.176 nan 8.300 nan 0.000 0.480 210 N N 1.249 119.688 118.700 -0.434 0.000 2.104 210 N HA -0.204 4.536 4.740 -0.001 0.000 0.190 210 N C 1.974 177.203 175.510 -0.468 0.000 1.024 210 N CA 1.692 54.402 53.050 -0.566 0.000 0.853 210 N CB -0.808 37.471 38.487 -0.347 0.000 1.008 210 N HN 0.492 nan 8.380 nan 0.000 0.424 211 A N 0.661 123.305 122.820 -0.294 0.000 1.929 211 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 211 A C 2.156 179.601 177.584 -0.233 0.000 1.176 211 A CA 1.412 53.314 52.037 -0.224 0.000 0.628 211 A CB -0.335 18.590 19.000 -0.125 0.000 0.816 211 A HN 0.159 nan 8.150 nan 0.000 0.444 212 K N 0.113 120.373 120.400 -0.234 0.000 2.211 212 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 212 K C 1.546 177.968 176.600 -0.297 0.000 1.050 212 K CA 1.591 57.775 56.287 -0.172 0.000 0.945 212 K CB -0.645 31.838 32.500 -0.028 0.000 0.732 212 K HN 0.204 nan 8.250 nan 0.000 0.451 213 V N 0.862 120.389 119.914 -0.646 0.000 2.427 213 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 213 V C 2.205 178.035 176.094 -0.440 0.000 1.051 213 V CA 1.598 63.489 62.300 -0.681 0.000 1.048 213 V CB -0.375 30.900 31.823 -0.914 0.000 0.666 213 V HN 0.253 nan 8.190 nan 0.000 0.456 214 L N -0.230 120.747 121.223 -0.410 0.000 2.109 214 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 214 L C 2.568 179.296 176.870 -0.238 0.000 1.086 214 L CA 1.713 56.327 54.840 -0.377 0.000 0.760 214 L CB -0.540 41.333 42.059 -0.311 0.000 0.910 214 L HN 0.402 nan 8.230 nan 0.000 0.437 215 E N 0.558 120.658 120.200 -0.167 0.000 2.077 215 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 215 E C 1.951 178.507 176.600 -0.072 0.000 0.989 215 E CA 1.402 57.751 56.400 -0.086 0.000 0.800 215 E CB 0.118 29.781 29.700 -0.061 0.000 0.746 215 E HN 0.514 nan 8.360 nan 0.000 0.452 216 E N 0.278 120.422 120.200 -0.093 0.000 2.107 216 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 216 E C 2.335 178.885 176.600 -0.084 0.000 0.982 216 E CA 0.640 57.002 56.400 -0.063 0.000 0.809 216 E CB -0.009 29.672 29.700 -0.033 0.000 0.756 216 E HN 0.326 nan 8.360 nan 0.000 0.459 217 L N 0.759 121.884 121.223 -0.164 0.000 2.012 217 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 217 L C 2.636 179.522 176.870 0.028 0.000 1.073 217 L CA 1.323 56.060 54.840 -0.171 0.000 0.748 217 L CB -0.421 41.318 42.059 -0.533 0.000 0.891 217 L HN 0.089 nan 8.230 nan 0.000 0.431 218 R N -0.256 120.290 120.500 0.076 0.000 2.105 218 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 218 R C 2.198 178.537 176.300 0.065 0.000 1.135 218 R CA 1.638 57.838 56.100 0.167 0.000 0.967 218 R CB -0.250 30.127 30.300 0.128 0.000 0.861 218 R HN 0.302 nan 8.270 nan 0.000 0.442 219 E N 1.027 121.241 120.200 0.023 0.000 2.107 219 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 219 E C 1.480 178.087 176.600 0.010 0.000 0.982 219 E CA 1.331 57.738 56.400 0.011 0.000 0.809 219 E CB 0.177 29.876 29.700 -0.000 0.000 0.756 219 E HN 0.151 nan 8.360 nan 0.000 0.459 220 K N -0.181 120.223 120.400 0.007 0.000 2.217 220 K HA -0.045 4.275 4.320 -0.001 0.000 0.202 220 K C 1.973 178.585 176.600 0.020 0.000 1.051 220 K CA 1.166 57.461 56.287 0.013 0.000 0.952 220 K CB 0.090 32.596 32.500 0.010 0.000 0.736 220 K HN 0.223 nan 8.250 nan 0.000 0.453 221 V N -0.770 119.152 119.914 0.013 0.000 3.217 221 V HA 0.009 4.129 4.120 -0.001 0.000 0.264 221 V C 0.545 176.640 176.094 0.001 0.000 1.135 221 V CA 0.347 62.652 62.300 0.008 0.000 1.142 221 V CB -0.690 31.109 31.823 -0.040 0.000 0.754 221 V HN 0.047 nan 8.190 nan 0.000 0.484 222 K N 1.359 121.761 120.400 0.003 0.000 2.484 222 K HA 0.369 4.689 4.320 -0.001 0.000 0.280 222 K C 1.356 177.961 176.600 0.008 0.000 1.013 222 K CA 0.957 57.244 56.287 -0.000 0.000 1.029 222 K CB 0.387 32.889 32.500 0.003 0.000 0.902 222 K HN 0.590 nan 8.250 nan 0.000 0.481 223 G N 2.263 111.067 108.800 0.007 0.000 2.284 223 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.247 223 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.247 223 G C 0.198 175.118 174.900 0.035 0.000 1.012 223 G CA -0.207 44.904 45.100 0.018 0.000 0.618 223 G HN 0.460 nan 8.290 nan 0.000 0.521 224 L N 0.009 121.251 121.223 0.033 0.000 2.436 224 L HA 0.445 4.784 4.340 -0.001 0.000 0.265 224 L C 0.698 177.612 176.870 0.073 0.000 1.168 224 L CA -0.999 53.874 54.840 0.057 0.000 0.815 224 L CB 0.760 42.852 42.059 0.056 0.000 1.109 224 L HN 0.220 nan 8.230 nan 0.000 0.462 225 Y N 2.476 122.747 120.300 -0.048 0.000 2.556 225 Y HA 0.148 4.698 4.550 -0.000 0.000 0.352 225 Y C 1.137 176.967 175.900 -0.117 0.000 1.006 225 Y CA -0.417 57.636 58.100 -0.078 0.000 1.277 225 Y CB 0.423 38.854 38.460 -0.048 0.000 1.136 225 Y HN 0.532 nan 8.280 nan 0.000 0.523 226 L N 6.831 127.740 121.223 -0.522 0.000 2.127 226 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 226 L C -0.842 175.660 176.870 -0.613 0.000 1.089 226 L CA 0.945 55.382 54.840 -0.671 0.000 0.757 226 L CB -1.544 39.828 42.059 -1.144 0.000 0.899 226 L HN 0.530 nan 8.230 nan 0.000 0.434 227 P HA -0.068 nan 4.420 nan 0.000 0.221 227 P C 1.758 178.985 177.300 -0.122 0.000 1.150 227 P CA 1.016 63.951 63.100 -0.275 0.000 0.800 227 P CB 0.150 31.620 31.700 -0.383 0.000 0.787 228 S N -1.235 114.418 115.700 -0.078 0.000 2.382 228 S HA -0.158 4.311 4.470 -0.001 0.000 0.228 228 S C 1.913 176.521 174.600 0.012 0.000 1.027 228 S CA 1.155 59.399 58.200 0.073 0.000 0.991 228 S CB -1.225 62.078 63.200 0.171 0.000 0.823 228 S HN 0.253 nan 8.310 nan 0.000 0.469 229 C N 1.470 120.753 119.300 -0.029 0.000 2.413 229 C HA -0.030 4.429 4.460 -0.001 0.000 0.276 229 C C 2.447 177.397 174.990 -0.066 0.000 1.248 229 C CA 0.525 59.520 59.018 -0.039 0.000 1.742 229 C CB -1.565 26.117 27.740 -0.096 0.000 2.017 229 C HN 0.536 nan 8.230 nan 0.000 0.481 230 L N 0.755 121.940 121.223 -0.064 0.000 2.109 230 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 230 L C 2.822 179.657 176.870 -0.058 0.000 1.086 230 L CA 1.721 56.513 54.840 -0.080 0.000 0.760 230 L CB -1.294 40.723 42.059 -0.070 0.000 0.910 230 L HN 0.504 nan 8.230 nan 0.000 0.437 231 G N -0.260 108.524 108.800 -0.026 0.000 2.408 231 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 231 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 231 G C 1.662 176.554 174.900 -0.013 0.000 1.150 231 G CA 0.350 45.443 45.100 -0.012 0.000 0.776 231 G HN 0.155 nan 8.290 nan 0.000 0.542 232 M N 0.068 119.664 119.600 -0.007 0.000 2.175 232 M HA 0.031 4.511 4.480 -0.001 0.000 0.264 232 M C 2.485 178.776 176.300 -0.015 0.000 1.063 232 M CA 1.410 56.709 55.300 -0.003 0.000 1.119 232 M CB -0.164 32.442 32.600 0.010 0.000 1.377 232 M HN 0.239 nan 8.290 nan 0.000 0.415 233 K N 0.996 121.377 120.400 -0.031 0.000 2.057 233 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 233 K C 2.044 178.617 176.600 -0.044 0.000 1.049 233 K CA 1.488 57.750 56.287 -0.042 0.000 0.931 233 K CB -0.081 32.377 32.500 -0.071 0.000 0.714 233 K HN 0.115 nan 8.250 nan 0.000 0.440 234 K N 0.746 121.115 120.400 -0.052 0.000 2.032 234 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 234 K C 2.085 178.665 176.600 -0.033 0.000 1.048 234 K CA 1.605 57.862 56.287 -0.049 0.000 0.927 234 K CB -0.106 32.364 32.500 -0.050 0.000 0.712 234 K HN 0.207 nan 8.250 nan 0.000 0.441 235 L N 0.632 121.840 121.223 -0.026 0.000 2.093 235 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 235 L C 2.402 179.258 176.870 -0.024 0.000 1.085 235 L CA 0.331 55.158 54.840 -0.022 0.000 0.755 235 L CB -0.435 41.615 42.059 -0.016 0.000 0.904 235 L HN 0.212 nan 8.230 nan 0.000 0.435 236 L N 0.202 121.415 121.223 -0.017 0.000 2.017 236 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 236 L C 2.557 179.424 176.870 -0.005 0.000 1.073 236 L CA 1.715 56.549 54.840 -0.009 0.000 0.745 236 L CB -1.065 40.996 42.059 0.003 0.000 0.894 236 L HN 0.216 nan 8.230 nan 0.000 0.432 237 K N -0.349 120.049 120.400 -0.002 0.000 2.280 237 K HA -0.079 4.240 4.320 -0.001 0.000 0.202 237 K C 2.022 178.632 176.600 0.016 0.000 1.047 237 K CA 1.279 57.577 56.287 0.017 0.000 0.942 237 K CB -0.093 32.401 32.500 -0.009 0.000 0.739 237 K HN 0.490 nan 8.250 nan 0.000 0.457 238 S N 0.747 116.438 115.700 -0.017 0.000 2.515 238 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 238 S C 1.500 176.060 174.600 -0.067 0.000 0.987 238 S CA 0.466 58.651 58.200 -0.024 0.000 0.936 238 S CB -0.098 63.085 63.200 -0.029 0.000 0.766 238 S HN 0.180 nan 8.310 nan 0.000 0.528 239 N N 2.098 120.716 118.700 -0.137 0.000 2.084 239 N HA -0.089 4.651 4.740 -0.001 0.000 0.190 239 N C 0.955 176.199 175.510 -0.443 0.000 1.030 239 N CA 1.515 54.357 53.050 -0.347 0.000 0.849 239 N CB -0.386 37.772 38.487 -0.548 0.000 1.012 239 N HN 0.611 nan 8.380 nan 0.000 0.423 240 H N -1.062 118.068 119.070 0.099 0.000 2.923 240 H HA 0.232 4.788 4.556 -0.001 0.000 0.268 240 H C 1.622 177.075 175.328 0.209 0.000 1.148 240 H CA -0.361 55.752 56.048 0.109 0.000 1.146 240 H CB 0.453 30.312 29.762 0.161 0.000 1.607 240 H HN 0.126 nan 8.280 nan 0.000 0.566 241 I N 1.034 121.750 120.570 0.242 0.000 2.226 241 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 241 I C 1.602 177.825 176.117 0.176 0.000 1.100 241 I CA 1.524 62.962 61.300 0.230 0.000 1.374 241 I CB 0.261 38.327 38.000 0.110 0.000 1.057 241 I HN -0.037 nan 8.210 nan 0.000 0.413 242 D N 1.103 121.564 120.400 0.101 0.000 2.117 242 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 242 D C 2.264 178.598 176.300 0.057 0.000 0.987 242 D CA 1.551 55.590 54.000 0.066 0.000 0.829 242 D CB -0.417 40.403 40.800 0.035 0.000 0.961 242 D HN 0.513 nan 8.370 nan 0.000 0.460 243 A N 0.150 122.993 122.820 0.038 0.000 1.902 243 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 243 A C 2.159 179.693 177.584 -0.084 0.000 1.181 243 A CA 1.048 53.052 52.037 -0.055 0.000 0.623 243 A CB -1.054 17.874 19.000 -0.120 0.000 0.818 243 A HN 0.174 nan 8.150 nan 0.000 0.443 244 F N 0.457 120.430 119.950 0.038 0.000 2.102 244 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 244 F C 2.438 178.243 175.800 0.008 0.000 1.105 244 F CA 1.524 59.536 58.000 0.019 0.000 1.239 244 F CB -0.218 38.801 39.000 0.031 0.000 0.991 244 F HN 0.209 nan 8.300 nan 0.000 0.474 245 N N 0.400 119.214 118.700 0.190 0.000 2.120 245 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 245 N C 1.820 177.367 175.510 0.063 0.000 1.024 245 N CA 1.125 54.238 53.050 0.104 0.000 0.852 245 N CB -0.443 38.088 38.487 0.074 0.000 1.003 245 N HN 0.289 nan 8.380 nan 0.000 0.424 246 K N 0.982 121.408 120.400 0.044 0.000 2.002 246 K HA -0.056 4.264 4.320 -0.001 0.000 0.209 246 K C 1.970 178.575 176.600 0.009 0.000 1.048 246 K CA 1.410 57.707 56.287 0.017 0.000 0.930 246 K CB -0.151 32.350 32.500 0.002 0.000 0.714 246 K HN 0.067 nan 8.250 nan 0.000 0.438 247 A N 1.589 124.406 122.820 -0.004 0.000 1.917 247 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 247 A C 1.968 179.557 177.584 0.008 0.000 1.182 247 A CA 2.093 54.120 52.037 -0.016 0.000 0.633 247 A CB -0.993 17.981 19.000 -0.043 0.000 0.819 247 A HN 0.515 nan 8.150 nan 0.000 0.448 248 N N -0.055 118.670 118.700 0.043 0.000 2.104 248 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 248 N C 2.025 177.545 175.510 0.017 0.000 1.024 248 N CA 1.940 55.010 53.050 0.033 0.000 0.853 248 N CB -0.345 38.170 38.487 0.047 0.000 1.008 248 N HN 0.432 nan 8.380 nan 0.000 0.424 249 S N -0.718 114.995 115.700 0.021 0.000 2.371 249 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 249 S C 2.053 176.662 174.600 0.015 0.000 1.029 249 S CA 1.379 59.590 58.200 0.018 0.000 0.978 249 S CB -0.522 62.690 63.200 0.020 0.000 0.833 249 S HN 0.268 nan 8.310 nan 0.000 0.466 250 V N -0.259 119.659 119.914 0.007 0.000 2.719 250 V HA 0.085 4.204 4.120 -0.001 0.000 0.252 250 V C 1.982 178.075 176.094 -0.001 0.000 1.065 250 V CA 1.747 64.050 62.300 0.006 0.000 1.086 250 V CB -1.032 30.790 31.823 -0.001 0.000 0.700 250 V HN 0.439 nan 8.190 nan 0.000 0.467 251 E N 0.729 120.917 120.200 -0.019 0.000 2.085 251 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 251 E C 2.297 178.893 176.600 -0.007 0.000 0.994 251 E CA 1.855 58.227 56.400 -0.046 0.000 0.801 251 E CB -0.286 29.369 29.700 -0.076 0.000 0.743 251 E HN 0.577 nan 8.360 nan 0.000 0.453 252 V N 1.930 121.856 119.914 0.019 0.000 2.307 252 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 252 V C 1.806 177.949 176.094 0.081 0.000 1.045 252 V CA 1.677 64.013 62.300 0.059 0.000 1.024 252 V CB -0.521 31.327 31.823 0.041 0.000 0.651 252 V HN 0.262 nan 8.190 nan 0.000 0.449 253 N N 0.245 118.979 118.700 0.058 0.000 2.069 253 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 253 N C 1.900 177.465 175.510 0.090 0.000 1.031 253 N CA 1.579 54.668 53.050 0.065 0.000 0.852 253 N CB -0.340 38.174 38.487 0.045 0.000 1.018 253 N HN 0.494 nan 8.380 nan 0.000 0.423 254 E N 0.416 120.664 120.200 0.080 0.000 2.150 254 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 254 E C 1.888 178.610 176.600 0.203 0.000 0.985 254 E CA 0.944 57.413 56.400 0.115 0.000 0.814 254 E CB -0.149 29.592 29.700 0.069 0.000 0.752 254 E HN 0.437 nan 8.360 nan 0.000 0.466 255 S N -0.104 115.693 115.700 0.162 0.000 2.423 255 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 255 S C 2.002 176.837 174.600 0.391 0.000 1.014 255 S CA 0.607 58.937 58.200 0.216 0.000 0.965 255 S CB -0.491 62.826 63.200 0.195 0.000 0.785 255 S HN 0.256 nan 8.310 nan 0.000 0.495 256 L N 2.052 123.476 121.223 0.334 0.000 2.051 256 L HA -0.242 4.098 4.340 -0.001 0.000 0.214 256 L C 2.784 179.807 176.870 0.255 0.000 1.076 256 L CA 2.208 57.239 54.840 0.318 0.000 0.758 256 L CB -0.745 41.420 42.059 0.176 0.000 0.890 256 L HN 0.581 nan 8.230 nan 0.000 0.433 257 K N -0.925 119.571 120.400 0.160 0.000 2.211 257 K HA -0.196 4.123 4.320 -0.001 0.000 0.203 257 K C 1.944 178.509 176.600 -0.058 0.000 1.050 257 K CA 1.433 57.733 56.287 0.022 0.000 0.945 257 K CB -0.534 31.916 32.500 -0.082 0.000 0.732 257 K HN 0.145 nan 8.250 nan 0.000 0.451 258 Y N 0.334 120.615 120.300 -0.031 0.000 2.181 258 Y HA -0.141 4.409 4.550 -0.001 0.000 0.288 258 Y C 1.986 177.786 175.900 -0.167 0.000 1.146 258 Y CA 1.372 59.380 58.100 -0.152 0.000 1.164 258 Y CB -0.541 37.753 38.460 -0.276 0.000 0.982 258 Y HN 0.094 nan 8.280 nan 0.000 0.515 259 W N -1.107 120.241 121.300 0.081 0.000 2.381 259 W HA -0.144 4.516 4.660 -0.001 0.000 0.301 259 W C 2.356 178.860 176.519 -0.025 0.000 1.205 259 W CA 1.151 58.490 57.345 -0.010 0.000 1.285 259 W CB -0.873 28.582 29.460 -0.008 0.000 1.133 259 W HN -0.261 nan 8.180 nan 0.000 0.521 260 V N 0.659 120.696 119.914 0.205 0.000 2.343 260 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 260 V C 2.178 178.298 176.094 0.042 0.000 1.051 260 V CA 2.331 64.691 62.300 0.100 0.000 1.036 260 V CB -0.955 30.905 31.823 0.061 0.000 0.654 260 V HN 0.282 nan 8.190 nan 0.000 0.451 261 D N 0.048 120.445 120.400 -0.005 0.000 2.178 261 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 261 D C 1.755 178.041 176.300 -0.023 0.000 0.980 261 D CA 1.531 55.507 54.000 -0.040 0.000 0.842 261 D CB 0.068 40.807 40.800 -0.102 0.000 0.948 261 D HN 0.567 nan 8.370 nan 0.000 0.472 262 G N 1.068 109.862 108.800 -0.009 0.000 2.175 262 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.244 262 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.244 262 G C 0.920 175.780 174.900 -0.067 0.000 0.982 262 G CA 0.864 45.956 45.100 -0.013 0.000 0.641 262 G HN 0.471 nan 8.290 nan 0.000 0.527 263 E N 1.501 121.647 120.200 -0.090 0.000 2.058 263 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 263 E C 0.611 177.109 176.600 -0.170 0.000 0.997 263 E CA 2.202 58.545 56.400 -0.095 0.000 0.801 263 E CB -0.531 29.134 29.700 -0.058 0.000 0.746 263 E HN 0.453 nan 8.360 nan 0.000 0.450 264 P HA -0.174 nan 4.420 nan 0.000 0.215 264 P C 1.477 178.429 177.300 -0.579 0.000 1.157 264 P CA 1.318 64.036 63.100 -0.636 0.000 0.868 264 P CB -0.165 30.715 31.700 -1.367 0.000 0.788 265 L N -0.062 120.938 121.223 -0.371 0.000 1.978 265 L HA -0.242 4.097 4.340 -0.001 0.000 0.218 265 L C 2.892 179.723 176.870 -0.066 0.000 1.075 265 L CA 2.135 56.886 54.840 -0.148 0.000 0.767 265 L CB -1.179 40.868 42.059 -0.020 0.000 0.890 265 L HN 0.011 nan 8.230 nan 0.000 0.434 266 K N 0.589 120.956 120.400 -0.054 0.000 1.987 266 K HA -0.243 4.076 4.320 -0.001 0.000 0.216 266 K C 2.287 178.897 176.600 0.016 0.000 1.051 266 K CA 1.905 58.183 56.287 -0.016 0.000 0.942 266 K CB -0.147 32.343 32.500 -0.016 0.000 0.722 266 K HN 0.122 nan 8.250 nan 0.000 0.444 267 R N -0.467 120.049 120.500 0.026 0.000 2.127 267 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 267 R C 2.318 178.720 176.300 0.170 0.000 1.134 267 R CA 1.864 58.018 56.100 0.091 0.000 0.975 267 R CB -0.372 29.989 30.300 0.101 0.000 0.865 267 R HN 0.326 nan 8.270 nan 0.000 0.447 268 F N 0.549 120.412 119.950 -0.144 0.000 2.365 268 F HA -0.099 4.428 4.527 -0.001 0.000 0.300 268 F C 1.652 177.324 175.800 -0.212 0.000 1.090 268 F CA -0.021 57.799 58.000 -0.300 0.000 1.408 268 F CB 0.124 38.840 39.000 -0.473 0.000 1.060 268 F HN -0.071 nan 8.300 nan 0.000 0.534 269 R N 1.640 122.179 120.500 0.065 0.000 3.701 269 R HA 0.130 4.469 4.340 -0.001 0.000 0.210 269 R C -0.930 175.395 176.300 0.041 0.000 1.598 269 R CA 0.240 56.357 56.100 0.029 0.000 1.427 269 R CB -0.159 30.148 30.300 0.011 0.000 1.339 269 R HN 0.163 nan 8.270 nan 0.000 0.720 270 Q N 0.000 119.833 119.800 0.055 0.000 2.315 270 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 270 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 270 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481