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 1v5v_1_B DATA FIRST_RESID 3 DATA SEQUENCE QMVKRVHIFD WHKEHARKIE EFAGWEMPIW YSSIKEEHLA VRNAVGIFDV DATA SEQUENCE SHMGEIVFRG KDALKFLQYV TTNDISKPPA ISGTYTLVLN ERGAIKDETL DATA SEQUENCE VFNMGNNEYL MICDSDAFEK LYAWFTYLKR TIEQFTKLDL EIELKTYDIA DATA SEQUENCE MFAVQGPKAR DLAKDLFGID INEMWWFQAR WVELDGIKML LSRSGYTGEN DATA SEQUENCE GFEVYIEDAN PYHPDESKRG EPEKALHVWE RILEEGKKYG IKPCGLGARD DATA SEQUENCE TLRLEAGYTL YGNETKELQL LSTDIDEVTP LQANLEFAIY WDKDFIGKDA DATA SEQUENCE LLKQKERGVG RKLVHFKMID KGIPREGYKV YANGEMIGEV TSGTLSPLLN DATA SEQUENCE VGIGIAFVKE EYAKPGIEIE VEIRGQRKKA VTVTPPFYDP KKYGLFRET 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.952 176.000 -0.079 0.000 1.003 3 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 3 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 4 M N 2.713 122.253 119.600 -0.100 0.000 2.239 4 M HA 0.267 4.747 4.480 0.001 0.000 0.348 4 M C -0.983 175.212 176.300 -0.175 0.000 1.239 4 M CA -0.193 55.031 55.300 -0.127 0.000 1.114 4 M CB 0.743 33.260 32.600 -0.138 0.000 1.641 4 M HN 0.464 nan 8.290 nan 0.000 0.453 5 V N 6.454 126.257 119.914 -0.184 0.000 2.555 5 V HA 0.141 4.262 4.120 0.001 0.000 0.286 5 V C 0.150 176.038 176.094 -0.343 0.000 1.044 5 V CA -0.251 61.912 62.300 -0.230 0.000 1.026 5 V CB 0.923 32.625 31.823 -0.202 0.000 0.981 5 V HN 0.792 nan 8.190 nan 0.000 0.480 6 K N 5.358 125.465 120.400 -0.488 0.000 2.249 6 K HA 0.614 4.934 4.320 0.001 0.000 0.280 6 K C -0.368 175.934 176.600 -0.497 0.000 1.033 6 K CA -0.380 55.443 56.287 -0.773 0.000 0.946 6 K CB 0.957 32.422 32.500 -1.725 0.000 1.005 6 K HN 0.563 nan 8.250 nan 0.000 0.469 7 R N 1.018 121.333 120.500 -0.307 0.000 2.673 7 R HA 0.232 4.573 4.340 0.001 0.000 0.281 7 R C -0.454 176.094 176.300 0.413 0.000 0.991 7 R CA -0.926 55.140 56.100 -0.057 0.000 0.896 7 R CB 1.748 31.547 30.300 -0.835 0.000 1.201 7 R HN 0.496 nan 8.270 nan 0.000 0.457 8 V N -0.361 119.937 119.914 0.639 0.000 3.237 8 V HA 0.046 4.167 4.120 0.001 0.000 0.305 8 V C 1.153 177.621 176.094 0.624 0.000 1.096 8 V CA -0.046 62.656 62.300 0.669 0.000 1.130 8 V CB 0.660 32.808 31.823 0.542 0.000 1.048 8 V HN 0.774 nan 8.190 nan 0.000 0.484 9 H N 2.481 121.803 119.070 0.420 0.000 2.267 9 H HA -0.163 4.394 4.556 0.001 0.000 0.291 9 H C 1.531 177.074 175.328 0.358 0.000 1.094 9 H CA 2.971 59.231 56.048 0.354 0.000 1.227 9 H CB -0.483 29.432 29.762 0.255 0.000 1.351 9 H HN 0.828 nan 8.280 nan 0.000 0.483 10 I N -2.173 118.656 120.570 0.431 0.000 3.837 10 I HA 0.113 4.284 4.170 0.001 0.000 0.332 10 I C 1.156 177.391 176.117 0.197 0.000 1.484 10 I CA -0.055 61.370 61.300 0.209 0.000 1.223 10 I CB -0.490 37.440 38.000 -0.117 0.000 1.257 10 I HN -0.007 nan 8.210 nan 0.000 0.421 11 F N 2.399 122.547 119.950 0.330 0.000 2.120 11 F HA -0.259 4.269 4.527 0.001 0.000 0.300 11 F C 1.842 177.785 175.800 0.237 0.000 1.095 11 F CA 1.950 60.139 58.000 0.315 0.000 1.249 11 F CB -0.101 38.972 39.000 0.121 0.000 0.995 11 F HN 0.244 nan 8.300 nan 0.000 0.480 12 D N -0.600 119.940 120.400 0.233 0.000 2.149 12 D HA -0.266 4.375 4.640 0.001 0.000 0.198 12 D C 1.811 178.097 176.300 -0.024 0.000 0.990 12 D CA 1.571 55.622 54.000 0.085 0.000 0.839 12 D CB -0.892 40.047 40.800 0.231 0.000 0.948 12 D HN 0.592 nan 8.370 nan 0.000 0.460 13 W N 1.209 122.398 121.300 -0.185 0.000 2.358 13 W HA -0.186 4.475 4.660 0.001 0.000 0.303 13 W C 2.403 178.845 176.519 -0.129 0.000 1.208 13 W CA 1.447 58.682 57.345 -0.182 0.000 1.274 13 W CB -0.176 29.018 29.460 -0.444 0.000 1.138 13 W HN 0.085 nan 8.180 nan 0.000 0.515 14 H N 0.062 119.243 119.070 0.184 0.000 2.387 14 H HA -0.130 4.427 4.556 0.001 0.000 0.299 14 H C 1.919 177.104 175.328 -0.238 0.000 1.090 14 H CA 1.866 57.968 56.048 0.090 0.000 1.332 14 H CB -0.736 29.022 29.762 -0.006 0.000 1.386 14 H HN 0.080 nan 8.280 nan 0.000 0.516 15 K N 1.203 121.363 120.400 -0.400 0.000 2.097 15 K HA -0.121 4.200 4.320 0.001 0.000 0.206 15 K C 1.811 178.254 176.600 -0.261 0.000 1.049 15 K CA 1.175 57.214 56.287 -0.413 0.000 0.933 15 K CB 0.152 32.354 32.500 -0.497 0.000 0.717 15 K HN 0.151 nan 8.250 nan 0.000 0.442 16 E N -0.778 119.259 120.200 -0.272 0.000 2.371 16 E HA -0.076 4.274 4.350 0.001 0.000 0.194 16 E C 1.032 177.283 176.600 -0.582 0.000 1.012 16 E CA 0.864 57.034 56.400 -0.384 0.000 0.860 16 E CB 0.056 29.492 29.700 -0.439 0.000 0.811 16 E HN 0.544 nan 8.360 nan 0.000 0.502 17 H N -0.979 117.837 119.070 -0.423 0.000 2.986 17 H HA 0.392 4.948 4.556 0.001 0.000 0.267 17 H C 0.219 175.553 175.328 0.009 0.000 1.072 17 H CA 0.342 56.195 56.048 -0.324 0.000 1.202 17 H CB 0.752 30.040 29.762 -0.790 0.000 1.535 17 H HN 0.007 nan 8.280 nan 0.000 0.522 18 A N 0.592 123.422 122.820 0.018 0.000 2.304 18 A HA 0.390 4.711 4.320 0.001 0.000 0.301 18 A C 0.912 178.378 177.584 -0.197 0.000 1.132 18 A CA -0.500 51.427 52.037 -0.183 0.000 0.819 18 A CB 0.853 19.552 19.000 -0.503 0.000 1.094 18 A HN 0.369 nan 8.150 nan 0.000 0.492 19 R N -0.508 119.862 120.500 -0.216 0.000 2.210 19 R HA 0.068 4.409 4.340 0.001 0.000 0.203 19 R C -0.223 175.822 176.300 -0.425 0.000 1.010 19 R CA 0.793 56.782 56.100 -0.186 0.000 1.008 19 R CB 0.170 30.505 30.300 0.059 0.000 0.923 19 R HN 0.523 nan 8.270 nan 0.000 0.469 20 K N 0.937 120.875 120.400 -0.770 0.000 2.578 20 K HA 0.292 4.613 4.320 0.001 0.000 0.250 20 K C -1.615 174.609 176.600 -0.627 0.000 0.955 20 K CA -0.243 55.511 56.287 -0.888 0.000 0.825 20 K CB 1.066 32.433 32.500 -1.889 0.000 1.151 20 K HN -0.163 nan 8.250 nan 0.000 0.432 21 I N 3.805 124.152 120.570 -0.371 0.000 2.436 21 I HA 0.429 4.600 4.170 0.001 0.000 0.289 21 I C -0.530 175.511 176.117 -0.128 0.000 1.010 21 I CA -0.513 60.664 61.300 -0.205 0.000 1.098 21 I CB 1.802 39.749 38.000 -0.089 0.000 1.266 21 I HN 0.723 nan 8.210 nan 0.000 0.434 22 E N 4.419 124.577 120.200 -0.070 0.000 2.356 22 E HA 0.332 4.682 4.350 0.001 0.000 0.275 22 E C -1.083 175.572 176.600 0.091 0.000 0.904 22 E CA -0.807 55.589 56.400 -0.007 0.000 0.757 22 E CB 2.566 32.245 29.700 -0.036 0.000 1.232 22 E HN 0.425 nan 8.360 nan 0.000 0.442 23 E N 1.942 122.205 120.200 0.105 0.000 2.166 23 E HA 0.163 4.513 4.350 0.001 0.000 0.279 23 E C -1.256 175.492 176.600 0.247 0.000 1.095 23 E CA 0.105 56.591 56.400 0.144 0.000 0.888 23 E CB 0.502 30.248 29.700 0.076 0.000 1.041 23 E HN 0.273 nan 8.360 nan 0.000 0.414 24 F N 2.353 122.366 119.950 0.105 0.000 2.445 24 F HA 0.412 4.940 4.527 0.001 0.000 0.348 24 F C 0.230 176.139 175.800 0.182 0.000 1.125 24 F CA -0.489 57.582 58.000 0.118 0.000 0.983 24 F CB 0.952 40.013 39.000 0.101 0.000 1.198 24 F HN 0.612 nan 8.300 nan 0.000 0.436 25 A N 3.949 126.650 122.820 -0.197 0.000 2.846 25 A HA 0.058 4.379 4.320 0.001 0.000 0.287 25 A C 1.482 179.116 177.584 0.085 0.000 1.469 25 A CA 1.222 53.154 52.037 -0.176 0.000 0.757 25 A CB -2.163 16.597 19.000 -0.400 0.000 1.033 25 A HN 2.470 nan 8.150 nan 0.000 0.516 26 G N -4.015 104.826 108.800 0.068 0.000 2.199 26 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 26 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 26 G C -0.085 174.805 174.900 -0.017 0.000 0.982 26 G CA 0.704 45.812 45.100 0.013 0.000 0.632 26 G HN 1.584 nan 8.290 nan 0.000 0.529 27 W N 0.620 121.949 121.300 0.048 0.000 2.666 27 W HA 0.671 5.331 4.660 0.001 0.000 0.334 27 W C 0.153 176.698 176.519 0.043 0.000 1.051 27 W CA -0.960 56.420 57.345 0.059 0.000 1.224 27 W CB 1.295 30.831 29.460 0.126 0.000 1.405 27 W HN 0.119 nan 8.180 nan 0.000 0.513 28 E N 3.841 124.160 120.200 0.198 0.000 2.014 28 E HA 0.277 4.628 4.350 0.001 0.000 0.275 28 E C -0.487 176.272 176.600 0.266 0.000 0.997 28 E CA -0.172 56.309 56.400 0.134 0.000 0.804 28 E CB 0.290 29.942 29.700 -0.080 0.000 1.090 28 E HN 0.249 nan 8.360 nan 0.000 0.401 29 M N 4.511 124.236 119.600 0.208 0.000 2.664 29 M HA 0.449 4.930 4.480 0.001 0.000 0.314 29 M C -2.487 173.792 176.300 -0.034 0.000 1.200 29 M CA -2.707 52.654 55.300 0.101 0.000 0.916 29 M CB 1.565 34.169 32.600 0.008 0.000 1.717 29 M HN 0.296 nan 8.290 nan 0.000 0.470 30 P HA 0.227 nan 4.420 nan 0.000 0.287 30 P C 0.106 177.235 177.300 -0.285 0.000 1.294 30 P CA -0.244 62.655 63.100 -0.335 0.000 0.776 30 P CB 1.028 32.427 31.700 -0.502 0.000 0.889 31 I N 1.839 122.209 120.570 -0.334 0.000 2.585 31 I HA 0.115 4.286 4.170 0.001 0.000 0.254 31 I C 0.785 176.940 176.117 0.064 0.000 1.129 31 I CA 0.999 62.202 61.300 -0.162 0.000 1.455 31 I CB -1.043 36.812 38.000 -0.241 0.000 1.111 31 I HN 0.517 nan 8.210 nan 0.000 0.433 32 W N -1.583 119.593 121.300 -0.206 0.000 3.275 32 W HA 0.428 5.088 4.660 0.001 0.000 0.306 32 W C -0.794 175.580 176.519 -0.242 0.000 1.259 32 W CA -1.041 56.226 57.345 -0.129 0.000 1.194 32 W CB -0.322 29.127 29.460 -0.018 0.000 1.375 32 W HN -0.137 nan 8.180 nan 0.000 0.564 33 Y N 1.286 121.777 120.300 0.318 0.000 2.422 33 Y HA 0.070 4.621 4.550 0.001 0.000 0.291 33 Y C 2.379 178.439 175.900 0.266 0.000 1.144 33 Y CA 2.001 60.231 58.100 0.217 0.000 1.208 33 Y CB -0.111 38.469 38.460 0.200 0.000 1.195 33 Y HN 0.534 nan 8.280 nan 0.000 0.535 34 S N -0.717 115.242 115.700 0.431 0.000 2.783 34 S HA 0.317 4.788 4.470 0.001 0.000 0.205 34 S C 0.585 175.310 174.600 0.208 0.000 0.910 34 S CA 0.368 58.727 58.200 0.265 0.000 0.861 34 S CB -0.086 63.211 63.200 0.160 0.000 0.830 34 S HN 0.244 nan 8.310 nan 0.000 0.630 35 S N -0.788 114.957 115.700 0.076 0.000 2.567 35 S HA 0.544 5.014 4.470 0.001 0.000 0.270 35 S C 0.371 174.875 174.600 -0.159 0.000 1.152 35 S CA -0.819 57.229 58.200 -0.255 0.000 0.835 35 S CB 0.161 63.222 63.200 -0.233 0.000 1.115 35 S HN 0.245 nan 8.310 nan 0.000 0.459 36 I N 1.531 121.907 120.570 -0.323 0.000 2.163 36 I HA -0.165 4.006 4.170 0.001 0.000 0.243 36 I C 2.733 178.827 176.117 -0.038 0.000 1.085 36 I CA 1.677 62.916 61.300 -0.102 0.000 1.347 36 I CB -0.298 37.603 38.000 -0.165 0.000 1.044 36 I HN 0.863 nan 8.210 nan 0.000 0.408 37 K N 1.214 121.545 120.400 -0.115 0.000 2.032 37 K HA -0.283 4.037 4.320 0.001 0.000 0.209 37 K C 2.115 178.718 176.600 0.003 0.000 1.048 37 K CA 2.062 58.305 56.287 -0.074 0.000 0.927 37 K CB -0.144 32.287 32.500 -0.114 0.000 0.712 37 K HN 0.283 nan 8.250 nan 0.000 0.441 38 E N 0.432 120.627 120.200 -0.010 0.000 2.077 38 E HA -0.217 4.134 4.350 0.001 0.000 0.193 38 E C 1.668 178.294 176.600 0.045 0.000 0.989 38 E CA 1.525 57.936 56.400 0.019 0.000 0.800 38 E CB 0.110 29.819 29.700 0.016 0.000 0.746 38 E HN 0.402 nan 8.360 nan 0.000 0.452 39 E N -0.920 119.319 120.200 0.064 0.000 2.072 39 E HA -0.208 4.143 4.350 0.001 0.000 0.191 39 E C 1.968 178.615 176.600 0.079 0.000 0.985 39 E CA 1.175 57.609 56.400 0.056 0.000 0.801 39 E CB -0.176 29.578 29.700 0.090 0.000 0.750 39 E HN 0.406 nan 8.360 nan 0.000 0.452 40 H N 0.706 119.792 119.070 0.027 0.000 2.319 40 H HA -0.079 4.477 4.556 0.001 0.000 0.299 40 H C 1.945 177.273 175.328 0.000 0.000 1.092 40 H CA 1.583 57.650 56.048 0.033 0.000 1.302 40 H CB -0.006 29.754 29.762 -0.003 0.000 1.373 40 H HN 0.046 nan 8.280 nan 0.000 0.497 41 L N -0.262 121.057 121.223 0.160 0.000 2.201 41 L HA -0.069 4.272 4.340 0.001 0.000 0.212 41 L C 2.802 179.690 176.870 0.031 0.000 1.105 41 L CA 0.669 55.559 54.840 0.084 0.000 0.775 41 L CB -0.526 41.576 42.059 0.071 0.000 0.913 41 L HN 0.438 nan 8.230 nan 0.000 0.440 42 A N -0.219 122.611 122.820 0.017 0.000 1.933 42 A HA -0.123 4.198 4.320 0.001 0.000 0.218 42 A C 2.313 179.888 177.584 -0.016 0.000 1.175 42 A CA 1.531 53.566 52.037 -0.003 0.000 0.628 42 A CB -0.618 18.367 19.000 -0.025 0.000 0.814 42 A HN 0.195 nan 8.150 nan 0.000 0.444 43 V N -0.028 119.870 119.914 -0.027 0.000 2.453 43 V HA -0.158 3.963 4.120 0.001 0.000 0.247 43 V C 2.622 178.690 176.094 -0.043 0.000 1.048 43 V CA 1.679 63.968 62.300 -0.019 0.000 1.049 43 V CB -0.713 31.128 31.823 0.030 0.000 0.672 43 V HN 0.439 nan 8.190 nan 0.000 0.457 44 R N 0.509 120.966 120.500 -0.071 0.000 2.148 44 R HA 0.010 4.351 4.340 0.001 0.000 0.223 44 R C 1.615 177.975 176.300 0.101 0.000 1.088 44 R CA 0.924 57.011 56.100 -0.022 0.000 0.985 44 R CB -0.409 29.830 30.300 -0.102 0.000 0.880 44 R HN 0.548 nan 8.270 nan 0.000 0.451 45 N N -0.982 117.759 118.700 0.069 0.000 2.348 45 N HA 0.121 4.862 4.740 0.001 0.000 0.183 45 N C 0.741 176.269 175.510 0.030 0.000 1.094 45 N CA 0.712 53.803 53.050 0.069 0.000 0.885 45 N CB 1.020 39.556 38.487 0.081 0.000 1.065 45 N HN 0.093 nan 8.380 nan 0.000 0.472 46 A N -0.031 122.799 122.820 0.016 0.000 2.144 46 A HA 0.624 4.945 4.320 0.001 0.000 0.191 46 A C -0.575 177.001 177.584 -0.013 0.000 1.705 46 A CA 0.014 52.059 52.037 0.013 0.000 1.653 46 A CB 0.598 19.616 19.000 0.031 0.000 1.624 46 A HN -0.074 nan 8.150 nan 0.000 0.691 47 V N -0.911 118.991 119.914 -0.020 0.000 3.077 47 V HA 0.678 4.798 4.120 0.001 0.000 0.299 47 V C -0.812 175.231 176.094 -0.084 0.000 1.276 47 V CA 0.365 62.635 62.300 -0.050 0.000 0.993 47 V CB 1.771 33.554 31.823 -0.067 0.000 1.076 47 V HN 1.612 nan 8.190 nan 0.000 0.434 48 G N 3.981 112.717 108.800 -0.106 0.000 2.659 48 G HA2 0.748 4.708 3.960 0.001 0.000 0.296 48 G HA3 0.748 4.708 3.960 0.001 0.000 0.296 48 G C -1.887 172.854 174.900 -0.265 0.000 1.369 48 G CA -0.558 44.410 45.100 -0.221 0.000 0.937 48 G HN 1.065 nan 8.290 nan 0.000 0.485 49 I N 0.327 120.635 120.570 -0.436 0.000 2.465 49 I HA 0.726 4.897 4.170 0.001 0.000 0.291 49 I C -1.440 174.482 176.117 -0.324 0.000 1.014 49 I CA -1.141 59.928 61.300 -0.385 0.000 1.093 49 I CB 1.371 38.951 38.000 -0.700 0.000 1.267 49 I HN 0.295 nan 8.210 nan 0.000 0.431 50 F N 5.037 125.021 119.950 0.057 0.000 2.508 50 F HA 0.384 4.912 4.527 0.001 0.000 0.325 50 F C -0.013 176.040 175.800 0.421 0.000 1.090 50 F CA -0.764 57.389 58.000 0.255 0.000 0.945 50 F CB 1.219 40.339 39.000 0.201 0.000 1.156 50 F HN 0.337 nan 8.300 nan 0.000 0.463 51 D N 2.219 122.986 120.400 0.612 0.000 2.359 51 D HA 0.300 4.941 4.640 0.001 0.000 0.230 51 D C -0.072 176.469 176.300 0.401 0.000 1.118 51 D CA -0.091 54.225 54.000 0.528 0.000 0.844 51 D CB 1.365 42.275 40.800 0.184 0.000 1.059 51 D HN 0.367 nan 8.370 nan 0.000 0.493 52 V N 1.569 121.727 119.914 0.406 0.000 2.887 52 V HA 0.252 4.373 4.120 0.001 0.000 0.370 52 V C 1.102 177.321 176.094 0.209 0.000 1.322 52 V CA -0.464 62.045 62.300 0.350 0.000 1.267 52 V CB 0.086 32.011 31.823 0.172 0.000 1.344 52 V HN 0.300 nan 8.190 nan 0.000 0.573 53 S N 1.431 117.272 115.700 0.234 0.000 2.547 53 S HA -0.075 4.396 4.470 0.001 0.000 0.235 53 S C 1.533 176.144 174.600 0.018 0.000 0.980 53 S CA 1.673 59.938 58.200 0.107 0.000 0.941 53 S CB -0.571 62.757 63.200 0.214 0.000 0.763 53 S HN 1.083 nan 8.310 nan 0.000 0.532 54 H N -1.174 117.678 119.070 -0.363 0.000 2.551 54 H HA 0.325 4.881 4.556 0.001 0.000 0.266 54 H C 0.601 175.626 175.328 -0.505 0.000 0.964 54 H CA -0.360 55.136 56.048 -0.921 0.000 1.180 54 H CB -0.050 28.793 29.762 -1.533 0.000 1.408 54 H HN 0.200 nan 8.280 nan 0.000 0.563 55 M N 2.270 121.475 119.600 -0.659 0.000 2.245 55 M HA 0.162 4.643 4.480 0.001 0.000 0.330 55 M C 1.014 177.103 176.300 -0.351 0.000 1.098 55 M CA 0.072 55.091 55.300 -0.469 0.000 1.172 55 M CB 0.771 33.171 32.600 -0.333 0.000 1.467 55 M HN 0.457 nan 8.290 nan 0.000 0.454 56 G N 1.629 110.283 108.800 -0.244 0.000 2.503 56 G HA2 0.407 4.367 3.960 0.001 0.000 0.257 56 G HA3 0.407 4.367 3.960 0.001 0.000 0.257 56 G C -0.849 173.926 174.900 -0.208 0.000 1.214 56 G CA -0.287 44.577 45.100 -0.394 0.000 0.839 56 G HN 0.673 nan 8.290 nan 0.000 0.559 57 E N -0.121 119.928 120.200 -0.251 0.000 2.260 57 E HA 0.479 4.830 4.350 0.001 0.000 0.266 57 E C -0.694 175.861 176.600 -0.074 0.000 0.887 57 E CA -0.293 56.046 56.400 -0.101 0.000 0.777 57 E CB 2.182 31.821 29.700 -0.101 0.000 1.205 57 E HN 0.380 nan 8.360 nan 0.000 0.414 58 I N 2.851 123.439 120.570 0.030 0.000 2.466 58 I HA 0.426 4.597 4.170 0.001 0.000 0.289 58 I C -0.896 175.193 176.117 -0.047 0.000 1.026 58 I CA -1.189 60.106 61.300 -0.008 0.000 1.078 58 I CB 1.842 39.916 38.000 0.123 0.000 1.249 58 I HN 0.184 nan 8.210 nan 0.000 0.429 59 V N 6.330 126.148 119.914 -0.161 0.000 2.435 59 V HA 0.446 4.566 4.120 0.001 0.000 0.290 59 V C -0.716 175.247 176.094 -0.219 0.000 1.030 59 V CA -0.508 61.758 62.300 -0.056 0.000 0.881 59 V CB 1.491 33.309 31.823 -0.009 0.000 0.983 59 V HN 0.354 nan 8.190 nan 0.000 0.445 60 F N 4.125 124.114 119.950 0.066 0.000 2.426 60 F HA 0.721 5.249 4.527 0.001 0.000 0.348 60 F C 0.499 176.354 175.800 0.091 0.000 1.124 60 F CA -0.630 57.396 58.000 0.043 0.000 1.008 60 F CB 1.483 40.495 39.000 0.020 0.000 1.139 60 F HN 0.266 nan 8.300 nan 0.000 0.452 61 R N 1.573 122.178 120.500 0.176 0.000 2.686 61 R HA 0.841 5.181 4.340 0.001 0.000 0.283 61 R C -0.547 175.809 176.300 0.094 0.000 0.978 61 R CA -1.276 54.902 56.100 0.130 0.000 0.897 61 R CB 2.456 32.795 30.300 0.064 0.000 1.192 61 R HN 0.920 nan 8.270 nan 0.000 0.457 62 G N 1.124 109.982 108.800 0.097 0.000 2.375 62 G HA2 -0.112 3.849 3.960 0.001 0.000 0.663 62 G HA3 -0.112 3.849 3.960 0.001 0.000 0.663 62 G C -0.215 174.739 174.900 0.091 0.000 1.391 62 G CA -0.920 44.221 45.100 0.068 0.000 0.949 62 G HN 0.537 nan 8.290 nan 0.000 0.646 63 K N -0.528 119.912 120.400 0.066 0.000 2.360 63 K HA -0.023 4.298 4.320 0.001 0.000 0.201 63 K C 0.991 177.637 176.600 0.076 0.000 1.046 63 K CA 1.340 57.670 56.287 0.072 0.000 0.945 63 K CB 0.140 32.670 32.500 0.050 0.000 0.750 63 K HN 0.432 nan 8.250 nan 0.000 0.464 64 D N 0.139 120.578 120.400 0.065 0.000 2.349 64 D HA 0.079 4.720 4.640 0.001 0.000 0.214 64 D C 1.487 177.834 176.300 0.079 0.000 1.063 64 D CA 0.173 54.212 54.000 0.065 0.000 0.847 64 D CB 0.471 41.300 40.800 0.048 0.000 0.933 64 D HN 0.128 nan 8.370 nan 0.000 0.513 65 A N 1.041 123.914 122.820 0.088 0.000 1.877 65 A HA -0.165 4.156 4.320 0.001 0.000 0.216 65 A C 2.097 179.626 177.584 -0.091 0.000 1.186 65 A CA 0.894 52.975 52.037 0.072 0.000 0.620 65 A CB -0.522 18.611 19.000 0.223 0.000 0.822 65 A HN 0.248 nan 8.150 nan 0.000 0.443 66 L N 0.002 121.166 121.223 -0.098 0.000 1.994 66 L HA -0.141 4.199 4.340 0.001 0.000 0.208 66 L C 2.294 179.083 176.870 -0.135 0.000 1.071 66 L CA 2.781 57.464 54.840 -0.262 0.000 0.745 66 L CB -0.679 41.351 42.059 -0.047 0.000 0.892 66 L HN 0.450 nan 8.230 nan 0.000 0.431 67 K N -1.575 118.818 120.400 -0.011 0.000 2.097 67 K HA -0.246 4.075 4.320 0.001 0.000 0.206 67 K C 2.155 178.788 176.600 0.054 0.000 1.049 67 K CA 1.746 58.049 56.287 0.027 0.000 0.933 67 K CB -0.430 32.099 32.500 0.048 0.000 0.717 67 K HN 0.351 nan 8.250 nan 0.000 0.442 68 F N 1.176 121.076 119.950 -0.083 0.000 2.075 68 F HA -0.142 4.386 4.527 0.001 0.000 0.297 68 F C 1.589 177.301 175.800 -0.146 0.000 1.113 68 F CA 1.413 59.370 58.000 -0.071 0.000 1.218 68 F CB -0.114 38.846 39.000 -0.066 0.000 0.984 68 F HN -0.056 nan 8.300 nan 0.000 0.472 69 L N -0.003 121.132 121.223 -0.147 0.000 2.131 69 L HA -0.220 4.121 4.340 0.001 0.000 0.210 69 L C 2.529 179.221 176.870 -0.296 0.000 1.092 69 L CA 0.888 55.489 54.840 -0.398 0.000 0.759 69 L CB -0.731 40.948 42.059 -0.634 0.000 0.903 69 L HN 0.235 nan 8.230 nan 0.000 0.435 70 Q N -1.031 118.659 119.800 -0.183 0.000 2.167 70 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 70 Q C 1.974 177.963 176.000 -0.017 0.000 0.970 70 Q CA 1.676 57.428 55.803 -0.086 0.000 0.855 70 Q CB -0.166 28.570 28.738 -0.003 0.000 0.911 70 Q HN 0.556 nan 8.270 nan 0.000 0.438 71 Y N 0.426 120.641 120.300 -0.142 0.000 2.448 71 Y HA -0.097 4.454 4.550 0.001 0.000 0.289 71 Y C 1.982 177.828 175.900 -0.091 0.000 1.114 71 Y CA 0.714 58.760 58.100 -0.091 0.000 1.235 71 Y CB 0.620 39.004 38.460 -0.127 0.000 1.045 71 Y HN -0.000 nan 8.280 nan 0.000 0.554 72 V N -2.157 117.652 119.914 -0.176 0.000 3.650 72 V HA 0.214 4.335 4.120 0.001 0.000 0.271 72 V C 0.547 176.631 176.094 -0.015 0.000 1.281 72 V CA 0.719 62.969 62.300 -0.082 0.000 1.120 72 V CB -0.791 30.964 31.823 -0.113 0.000 0.856 72 V HN 0.295 nan 8.190 nan 0.000 0.443 73 T N -3.042 111.418 114.554 -0.157 0.000 2.916 73 T HA 0.464 4.815 4.350 0.001 0.000 0.292 73 T C 0.966 175.416 174.700 -0.417 0.000 1.064 73 T CA 0.378 62.342 62.100 -0.227 0.000 1.011 73 T CB 1.659 70.374 68.868 -0.254 0.000 1.152 73 T HN 0.420 nan 8.240 nan 0.000 0.510 74 T N -0.821 113.394 114.554 -0.565 0.000 2.937 74 T HA 0.110 4.461 4.350 0.001 0.000 0.260 74 T C 0.972 175.270 174.700 -0.670 0.000 1.051 74 T CA 0.262 61.800 62.100 -0.937 0.000 1.141 74 T CB -0.415 67.937 68.868 -0.860 0.000 0.879 74 T HN 0.533 nan 8.240 nan 0.000 0.459 75 N N 1.885 120.335 118.700 -0.416 0.000 2.379 75 N HA 0.167 4.908 4.740 0.001 0.000 0.260 75 N C -0.919 174.488 175.510 -0.171 0.000 1.254 75 N CA -0.439 52.461 53.050 -0.250 0.000 0.958 75 N CB 0.796 39.167 38.487 -0.194 0.000 1.208 75 N HN 0.182 nan 8.380 nan 0.000 0.532 76 D N 1.729 122.029 120.400 -0.166 0.000 2.402 76 D HA 0.078 4.719 4.640 0.001 0.000 0.235 76 D C 1.177 177.368 176.300 -0.181 0.000 1.226 76 D CA -0.298 53.557 54.000 -0.242 0.000 0.918 76 D CB -0.021 40.414 40.800 -0.608 0.000 1.043 76 D HN 0.306 nan 8.370 nan 0.000 0.506 77 I N 2.392 122.868 120.570 -0.156 0.000 2.756 77 I HA -0.182 3.989 4.170 0.001 0.000 0.262 77 I C 2.166 178.238 176.117 -0.074 0.000 1.225 77 I CA 0.626 61.834 61.300 -0.154 0.000 1.472 77 I CB -1.354 36.488 38.000 -0.264 0.000 1.094 77 I HN 0.341 nan 8.210 nan 0.000 0.454 78 S N 0.103 115.761 115.700 -0.071 0.000 2.527 78 S HA -0.009 4.462 4.470 0.001 0.000 0.222 78 S C 1.757 176.350 174.600 -0.012 0.000 0.985 78 S CA 0.200 58.393 58.200 -0.013 0.000 0.921 78 S CB 0.075 63.265 63.200 -0.018 0.000 0.772 78 S HN 0.229 nan 8.310 nan 0.000 0.529 79 K N 1.648 122.013 120.400 -0.058 0.000 2.076 79 K HA 0.195 4.515 4.320 0.001 0.000 0.204 79 K C -1.839 174.763 176.600 0.004 0.000 1.051 79 K CA 0.013 56.267 56.287 -0.054 0.000 0.949 79 K CB -1.959 30.474 32.500 -0.111 0.000 0.726 79 K HN 0.353 nan 8.250 nan 0.000 0.443 80 P HA 0.073 nan 4.420 nan 0.000 0.262 80 P C -2.438 174.952 177.300 0.151 0.000 1.199 80 P CA -0.797 62.380 63.100 0.128 0.000 0.763 80 P CB 0.131 31.913 31.700 0.137 0.000 0.790 81 P HA 0.180 nan 4.420 nan 0.000 0.278 81 P C -0.788 176.613 177.300 0.168 0.000 1.258 81 P CA -0.553 62.651 63.100 0.173 0.000 0.811 81 P CB 0.862 32.685 31.700 0.205 0.000 1.063 82 A N 2.611 125.490 122.820 0.099 0.000 2.454 82 A HA 0.393 4.714 4.320 0.001 0.000 0.260 82 A C 0.306 177.924 177.584 0.056 0.000 1.106 82 A CA -0.272 51.798 52.037 0.054 0.000 0.780 82 A CB -0.807 18.206 19.000 0.021 0.000 1.044 82 A HN 0.444 nan 8.150 nan 0.000 0.498 83 I N 3.076 123.649 120.570 0.005 0.000 2.389 83 I HA 0.495 4.666 4.170 0.001 0.000 0.288 83 I C 0.228 176.352 176.117 0.011 0.000 0.999 83 I CA 0.003 61.288 61.300 -0.024 0.000 1.129 83 I CB 1.726 39.633 38.000 -0.155 0.000 1.288 83 I HN 0.812 nan 8.210 nan 0.000 0.444 84 S N 3.709 119.505 115.700 0.160 0.000 2.611 84 S HA 0.855 5.325 4.470 0.001 0.000 0.268 84 S C -0.735 174.023 174.600 0.264 0.000 1.156 84 S CA -0.736 57.623 58.200 0.266 0.000 0.817 84 S CB 1.757 65.195 63.200 0.396 0.000 1.122 84 S HN 0.761 nan 8.310 nan 0.000 0.466 85 G N -0.668 108.178 108.800 0.076 0.000 2.816 85 G HA2 0.777 4.738 3.960 0.001 0.000 0.288 85 G HA3 0.777 4.738 3.960 0.001 0.000 0.288 85 G C -1.260 173.484 174.900 -0.260 0.000 1.334 85 G CA -0.583 44.268 45.100 -0.415 0.000 0.978 85 G HN 1.017 nan 8.290 nan 0.000 0.493 86 T N -1.283 113.012 114.554 -0.431 0.000 2.933 86 T HA 0.479 4.829 4.350 0.001 0.000 0.305 86 T C -1.715 172.738 174.700 -0.411 0.000 1.092 86 T CA -0.469 61.462 62.100 -0.282 0.000 1.008 86 T CB 1.223 70.027 68.868 -0.108 0.000 1.102 86 T HN 0.510 nan 8.240 nan 0.000 0.469 87 Y N 3.546 123.584 120.300 -0.437 0.000 2.402 87 Y HA 0.531 5.082 4.550 0.001 0.000 0.333 87 Y C 0.268 176.050 175.900 -0.197 0.000 1.076 87 Y CA 0.401 58.314 58.100 -0.311 0.000 1.299 87 Y CB 0.753 39.207 38.460 -0.010 0.000 1.197 87 Y HN 0.643 nan 8.280 nan 0.000 0.517 88 T N 7.138 121.311 114.554 -0.635 0.000 2.916 88 T HA 0.539 4.890 4.350 0.001 0.000 0.305 88 T C -1.326 173.006 174.700 -0.614 0.000 1.119 88 T CA -0.771 61.002 62.100 -0.545 0.000 1.008 88 T CB 0.604 69.248 68.868 -0.373 0.000 1.129 88 T HN 0.654 nan 8.240 nan 0.000 0.480 89 L N 3.222 124.135 121.223 -0.517 0.000 2.334 89 L HA 0.745 5.086 4.340 0.001 0.000 0.275 89 L C -0.440 176.267 176.870 -0.272 0.000 1.036 89 L CA -1.221 53.378 54.840 -0.403 0.000 0.807 89 L CB 1.863 43.709 42.059 -0.355 0.000 1.231 89 L HN 0.324 nan 8.230 nan 0.000 0.438 90 V N 4.104 123.902 119.914 -0.193 0.000 2.347 90 V HA 0.410 4.531 4.120 0.001 0.000 0.280 90 V C 0.165 176.176 176.094 -0.138 0.000 1.021 90 V CA -0.357 61.891 62.300 -0.085 0.000 0.847 90 V CB 1.364 33.178 31.823 -0.015 0.000 0.990 90 V HN 0.493 nan 8.190 nan 0.000 0.444 91 L N 4.355 125.536 121.223 -0.069 0.000 2.334 91 L HA 0.622 4.963 4.340 0.001 0.000 0.270 91 L C 0.282 177.101 176.870 -0.085 0.000 1.018 91 L CA -0.856 53.943 54.840 -0.069 0.000 0.811 91 L CB 1.716 43.784 42.059 0.015 0.000 1.271 91 L HN 0.751 nan 8.230 nan 0.000 0.443 92 N N 0.029 118.648 118.700 -0.135 0.000 2.418 92 N HA 0.023 4.764 4.740 0.001 0.000 0.283 92 N C 0.667 176.211 175.510 0.057 0.000 1.267 92 N CA -0.619 52.342 53.050 -0.147 0.000 0.975 92 N CB 0.180 38.534 38.487 -0.222 0.000 1.167 92 N HN 0.645 nan 8.380 nan 0.000 0.581 93 E N -0.209 120.071 120.200 0.134 0.000 2.267 93 E HA -0.240 4.110 4.350 0.001 0.000 0.197 93 E C 0.253 176.891 176.600 0.064 0.000 0.998 93 E CA 1.281 57.759 56.400 0.132 0.000 0.830 93 E CB -0.243 29.548 29.700 0.151 0.000 0.751 93 E HN 0.639 nan 8.360 nan 0.000 0.491 94 R N -0.365 120.161 120.500 0.042 0.000 2.633 94 R HA 0.246 4.587 4.340 0.001 0.000 0.348 94 R C 0.695 177.015 176.300 0.033 0.000 1.100 94 R CA 0.288 56.407 56.100 0.032 0.000 1.068 94 R CB 0.781 31.098 30.300 0.028 0.000 1.351 94 R HN 0.345 nan 8.270 nan 0.000 0.575 95 G N 0.518 109.339 108.800 0.035 0.000 2.205 95 G HA2 -0.345 3.615 3.960 0.001 0.000 0.261 95 G HA3 -0.345 3.615 3.960 0.001 0.000 0.261 95 G C 0.340 175.258 174.900 0.031 0.000 0.980 95 G CA 0.146 45.274 45.100 0.047 0.000 0.632 95 G HN 0.517 nan 8.290 nan 0.000 0.533 96 A N -0.139 122.685 122.820 0.007 0.000 2.332 96 A HA 0.710 5.031 4.320 0.001 0.000 0.258 96 A C 0.579 178.149 177.584 -0.025 0.000 1.087 96 A CA -0.143 51.892 52.037 -0.002 0.000 0.802 96 A CB 0.339 19.332 19.000 -0.012 0.000 1.042 96 A HN 0.786 nan 8.150 nan 0.000 0.489 97 I N 1.610 122.184 120.570 0.006 0.000 2.396 97 I HA 0.074 4.245 4.170 0.001 0.000 0.289 97 I C 1.080 177.227 176.117 0.050 0.000 1.056 97 I CA 0.064 61.374 61.300 0.018 0.000 1.365 97 I CB 0.980 39.036 38.000 0.093 0.000 1.407 97 I HN 0.794 nan 8.210 nan 0.000 0.509 98 K N 2.960 123.267 120.400 -0.156 0.000 2.243 98 K HA 0.079 4.399 4.320 0.001 0.000 0.201 98 K C -0.120 176.150 176.600 -0.551 0.000 1.051 98 K CA 0.577 56.695 56.287 -0.282 0.000 0.970 98 K CB 0.151 32.333 32.500 -0.532 0.000 0.755 98 K HN 0.601 nan 8.250 nan 0.000 0.465 99 D N -0.478 119.579 120.400 -0.572 0.000 2.912 99 D HA 0.069 4.710 4.640 0.001 0.000 0.263 99 D C -1.826 174.229 176.300 -0.408 0.000 1.152 99 D CA -0.426 53.078 54.000 -0.827 0.000 0.728 99 D CB 1.079 41.491 40.800 -0.646 0.000 1.337 99 D HN -0.090 nan 8.370 nan 0.000 0.435 100 E N 0.704 120.713 120.200 -0.319 0.000 2.197 100 E HA 0.625 4.976 4.350 0.001 0.000 0.281 100 E C -0.354 176.098 176.600 -0.247 0.000 0.995 100 E CA -0.614 55.639 56.400 -0.245 0.000 0.808 100 E CB 1.785 31.490 29.700 0.007 0.000 1.093 100 E HN 0.457 nan 8.360 nan 0.000 0.394 101 T N -0.126 114.212 114.554 -0.361 0.000 2.812 101 T HA 0.605 4.956 4.350 0.001 0.000 0.294 101 T C -1.405 173.118 174.700 -0.295 0.000 1.159 101 T CA -0.945 61.015 62.100 -0.234 0.000 1.008 101 T CB 1.209 69.991 68.868 -0.144 0.000 1.289 101 T HN 0.209 nan 8.240 nan 0.000 0.514 102 L N 1.542 122.630 121.223 -0.225 0.000 2.376 102 L HA 0.768 5.109 4.340 0.001 0.000 0.275 102 L C -1.383 175.264 176.870 -0.372 0.000 0.987 102 L CA -0.706 53.903 54.840 -0.385 0.000 0.828 102 L CB 1.683 43.513 42.059 -0.382 0.000 1.249 102 L HN 0.709 nan 8.230 nan 0.000 0.409 103 V N 5.954 125.606 119.914 -0.437 0.000 2.384 103 V HA 0.469 4.590 4.120 0.001 0.000 0.287 103 V C -0.463 175.432 176.094 -0.332 0.000 1.020 103 V CA -0.300 61.841 62.300 -0.266 0.000 0.850 103 V CB 1.264 32.962 31.823 -0.208 0.000 0.987 103 V HN 0.533 nan 8.190 nan 0.000 0.436 104 F N 3.099 123.014 119.950 -0.059 0.000 2.420 104 F HA 0.426 4.954 4.527 0.001 0.000 0.342 104 F C 0.615 176.402 175.800 -0.022 0.000 1.113 104 F CA -0.510 57.445 58.000 -0.075 0.000 1.059 104 F CB 1.266 40.146 39.000 -0.200 0.000 1.128 104 F HN 0.461 nan 8.300 nan 0.000 0.475 105 N N 3.777 122.565 118.700 0.146 0.000 2.415 105 N HA 0.111 4.852 4.740 0.001 0.000 0.246 105 N C 0.371 175.811 175.510 -0.117 0.000 1.078 105 N CA -0.157 52.844 53.050 -0.083 0.000 0.942 105 N CB 0.576 39.078 38.487 0.024 0.000 1.140 105 N HN 0.494 nan 8.380 nan 0.000 0.501 106 M N 1.946 121.415 119.600 -0.219 0.000 2.595 106 M HA 0.245 4.725 4.480 0.001 0.000 0.248 106 M C 0.942 177.191 176.300 -0.086 0.000 1.119 106 M CA 0.312 55.542 55.300 -0.117 0.000 1.079 106 M CB -1.526 31.028 32.600 -0.077 0.000 1.472 106 M HN 0.676 nan 8.290 nan 0.000 0.501 107 G N 1.622 110.318 108.800 -0.173 0.000 2.712 107 G HA2 -0.196 3.764 3.960 0.001 0.000 0.686 107 G HA3 -0.196 3.764 3.960 0.001 0.000 0.686 107 G C 0.041 174.881 174.900 -0.099 0.000 1.321 107 G CA -0.279 44.760 45.100 -0.103 0.000 0.813 107 G HN 0.453 nan 8.290 nan 0.000 0.599 108 N N 0.439 119.104 118.700 -0.057 0.000 2.696 108 N HA -0.202 4.539 4.740 0.001 0.000 0.256 108 N C 0.791 176.279 175.510 -0.036 0.000 1.031 108 N CA 1.780 54.811 53.050 -0.032 0.000 0.730 108 N CB -0.983 37.493 38.487 -0.019 0.000 0.894 108 N HN 1.476 nan 8.380 nan 0.000 0.544 109 N N -1.243 117.433 118.700 -0.040 0.000 2.740 109 N HA -0.258 4.482 4.740 0.001 0.000 0.248 109 N C -0.599 174.911 175.510 0.001 0.000 1.062 109 N CA 1.511 54.576 53.050 0.025 0.000 0.704 109 N CB -0.909 37.616 38.487 0.064 0.000 0.968 109 N HN 0.868 nan 8.380 nan 0.000 0.547 110 E N -0.140 119.935 120.200 -0.209 0.000 2.275 110 E HA 0.467 4.817 4.350 0.001 0.000 0.270 110 E C -1.461 174.893 176.600 -0.410 0.000 0.882 110 E CA -0.587 55.732 56.400 -0.134 0.000 0.758 110 E CB 1.183 30.846 29.700 -0.061 0.000 1.195 110 E HN 0.120 nan 8.360 nan 0.000 0.419 111 Y N 2.514 122.881 120.300 0.113 0.000 2.442 111 Y HA 0.415 4.965 4.550 0.001 0.000 0.344 111 Y C -0.733 175.274 175.900 0.179 0.000 0.976 111 Y CA -0.987 57.179 58.100 0.109 0.000 1.040 111 Y CB 1.781 40.261 38.460 0.034 0.000 1.228 111 Y HN 0.442 nan 8.280 nan 0.000 0.451 112 L N 5.131 126.502 121.223 0.247 0.000 2.305 112 L HA 0.612 4.952 4.340 0.001 0.000 0.284 112 L C -0.919 176.088 176.870 0.228 0.000 1.013 112 L CA -0.755 54.197 54.840 0.186 0.000 0.819 112 L CB 1.135 43.197 42.059 0.005 0.000 1.227 112 L HN 0.786 nan 8.230 nan 0.000 0.417 113 M N 5.888 125.637 119.600 0.248 0.000 2.149 113 M HA 0.496 4.977 4.480 0.001 0.000 0.342 113 M C -1.413 174.970 176.300 0.138 0.000 1.068 113 M CA -0.566 54.853 55.300 0.197 0.000 0.991 113 M CB 0.890 33.690 32.600 0.333 0.000 1.596 113 M HN 0.463 nan 8.290 nan 0.000 0.439 114 I N 5.915 126.542 120.570 0.095 0.000 2.336 114 I HA 0.382 4.552 4.170 0.001 0.000 0.292 114 I C 0.003 176.138 176.117 0.030 0.000 0.991 114 I CA -0.425 60.923 61.300 0.080 0.000 1.227 114 I CB 0.282 38.375 38.000 0.155 0.000 1.366 114 I HN 0.905 nan 8.210 nan 0.000 0.466 115 C N 3.182 122.495 119.300 0.021 0.000 3.259 115 C HA 0.570 5.031 4.460 0.001 0.000 0.328 115 C C -0.110 174.870 174.990 -0.016 0.000 1.425 115 C CA -1.003 58.019 59.018 0.005 0.000 1.465 115 C CB 1.887 29.672 27.740 0.075 0.000 1.890 115 C HN 0.676 nan 8.230 nan 0.000 0.450 116 D N 1.625 122.005 120.400 -0.032 0.000 2.414 116 D HA 0.141 4.782 4.640 0.001 0.000 0.242 116 D C 1.400 177.756 176.300 0.093 0.000 1.129 116 D CA 0.766 54.755 54.000 -0.019 0.000 0.885 116 D CB 1.554 42.348 40.800 -0.009 0.000 1.198 116 D HN 0.857 nan 8.370 nan 0.000 0.437 117 S N 1.608 117.325 115.700 0.027 0.000 2.383 117 S HA -0.240 4.231 4.470 0.001 0.000 0.229 117 S C 1.110 175.823 174.600 0.189 0.000 1.030 117 S CA 1.266 59.570 58.200 0.173 0.000 1.002 117 S CB -0.091 63.039 63.200 -0.117 0.000 0.829 117 S HN 0.583 nan 8.310 nan 0.000 0.467 118 D N 1.189 121.647 120.400 0.096 0.000 2.336 118 D HA 0.348 4.989 4.640 0.001 0.000 0.229 118 D C 1.030 177.337 176.300 0.010 0.000 1.061 118 D CA 0.601 54.632 54.000 0.051 0.000 0.875 118 D CB -0.001 40.844 40.800 0.075 0.000 0.904 118 D HN 0.570 nan 8.370 nan 0.000 0.525 119 A N -0.486 122.322 122.820 -0.020 0.000 2.548 119 A HA 0.230 4.551 4.320 0.001 0.000 0.236 119 A C 1.268 178.816 177.584 -0.061 0.000 1.246 119 A CA -0.107 51.884 52.037 -0.077 0.000 0.993 119 A CB -0.707 18.174 19.000 -0.198 0.000 1.209 119 A HN 0.200 nan 8.150 nan 0.000 0.570 120 F N 0.992 120.949 119.950 0.012 0.000 2.269 120 F HA 0.014 4.542 4.527 0.002 0.000 0.301 120 F C 1.471 177.335 175.800 0.105 0.000 1.082 120 F CA 1.774 59.803 58.000 0.049 0.000 1.360 120 F CB -0.583 38.431 39.000 0.024 0.000 1.041 120 F HN 0.230 nan 8.300 nan 0.000 0.512 121 E N 0.934 120.913 120.200 -0.369 0.000 2.072 121 E HA -0.174 4.177 4.350 0.001 0.000 0.190 121 E C 2.132 178.771 176.600 0.065 0.000 0.982 121 E CA 1.118 57.472 56.400 -0.077 0.000 0.803 121 E CB -0.205 29.362 29.700 -0.222 0.000 0.755 121 E HN 0.522 nan 8.360 nan 0.000 0.453 122 K N 1.148 121.534 120.400 -0.024 0.000 2.026 122 K HA -0.149 4.172 4.320 0.001 0.000 0.208 122 K C 2.120 178.719 176.600 -0.003 0.000 1.048 122 K CA 0.995 57.276 56.287 -0.009 0.000 0.929 122 K CB -0.064 32.391 32.500 -0.076 0.000 0.713 122 K HN 0.076 nan 8.250 nan 0.000 0.439 123 L N 0.101 121.299 121.223 -0.042 0.000 2.046 123 L HA -0.216 4.125 4.340 0.001 0.000 0.208 123 L C 2.595 179.450 176.870 -0.025 0.000 1.077 123 L CA 1.470 56.206 54.840 -0.172 0.000 0.747 123 L CB -0.676 41.368 42.059 -0.027 0.000 0.896 123 L HN 0.301 nan 8.230 nan 0.000 0.432 124 Y N 0.831 121.207 120.300 0.127 0.000 2.181 124 Y HA -0.277 4.273 4.550 0.001 0.000 0.288 124 Y C 2.473 178.465 175.900 0.153 0.000 1.146 124 Y CA 1.261 59.483 58.100 0.203 0.000 1.164 124 Y CB -0.322 38.257 38.460 0.198 0.000 0.982 124 Y HN 0.105 nan 8.280 nan 0.000 0.515 125 A N 0.745 123.613 122.820 0.080 0.000 1.898 125 A HA -0.212 4.109 4.320 0.001 0.000 0.216 125 A C 2.323 179.993 177.584 0.143 0.000 1.181 125 A CA 1.391 53.454 52.037 0.042 0.000 0.620 125 A CB -1.679 17.438 19.000 0.194 0.000 0.819 125 A HN 0.852 nan 8.150 nan 0.000 0.442 126 W N 0.068 121.318 121.300 -0.084 0.000 2.332 126 W HA -0.238 4.423 4.660 0.001 0.000 0.321 126 W C 1.812 178.350 176.519 0.033 0.000 1.219 126 W CA 1.856 59.144 57.345 -0.094 0.000 1.277 126 W CB -0.514 28.748 29.460 -0.330 0.000 1.161 126 W HN 0.400 nan 8.180 nan 0.000 0.476 127 F N 1.009 121.119 119.950 0.267 0.000 2.134 127 F HA -0.227 4.301 4.527 0.002 0.000 0.299 127 F C 2.636 178.466 175.800 0.051 0.000 1.097 127 F CA 1.662 59.819 58.000 0.262 0.000 1.264 127 F CB -0.990 38.284 39.000 0.456 0.000 1.001 127 F HN -0.238 nan 8.300 nan 0.000 0.479 128 T N -0.966 113.564 114.554 -0.039 0.000 2.746 128 T HA -0.213 4.138 4.350 0.001 0.000 0.267 128 T C 1.506 176.065 174.700 -0.235 0.000 1.039 128 T CA 1.362 63.282 62.100 -0.300 0.000 1.142 128 T CB -0.482 67.975 68.868 -0.685 0.000 0.866 128 T HN 0.169 nan 8.240 nan 0.000 0.444 129 Y N 0.964 121.229 120.300 -0.057 0.000 2.373 129 Y HA 0.175 4.726 4.550 0.001 0.000 0.293 129 Y C 2.078 177.950 175.900 -0.046 0.000 1.129 129 Y CA 0.006 58.079 58.100 -0.046 0.000 1.226 129 Y CB -0.520 37.919 38.460 -0.035 0.000 1.000 129 Y HN 0.159 nan 8.280 nan 0.000 0.549 130 L N -0.153 121.114 121.223 0.074 0.000 2.056 130 L HA -0.234 4.107 4.340 0.001 0.000 0.207 130 L C 2.544 179.538 176.870 0.207 0.000 1.078 130 L CA 1.609 56.484 54.840 0.059 0.000 0.749 130 L CB -0.464 41.586 42.059 -0.016 0.000 0.901 130 L HN 0.107 nan 8.230 nan 0.000 0.433 131 K N 0.550 121.078 120.400 0.212 0.000 2.032 131 K HA -0.208 4.113 4.320 0.001 0.000 0.209 131 K C 2.264 178.890 176.600 0.042 0.000 1.048 131 K CA 1.502 57.829 56.287 0.067 0.000 0.927 131 K CB -0.037 32.373 32.500 -0.151 0.000 0.712 131 K HN 0.169 nan 8.250 nan 0.000 0.441 132 R N -0.129 120.386 120.500 0.025 0.000 2.120 132 R HA -0.065 4.276 4.340 0.001 0.000 0.234 132 R C 2.280 178.626 176.300 0.077 0.000 1.123 132 R CA 1.726 57.846 56.100 0.033 0.000 0.975 132 R CB -0.283 30.040 30.300 0.038 0.000 0.866 132 R HN 0.300 nan 8.270 nan 0.000 0.446 133 T N 1.241 115.868 114.554 0.121 0.000 2.777 133 T HA -0.058 4.293 4.350 0.001 0.000 0.266 133 T C 1.865 176.686 174.700 0.202 0.000 1.040 133 T CA 1.073 63.261 62.100 0.146 0.000 1.141 133 T CB -0.088 68.860 68.868 0.134 0.000 0.868 133 T HN 0.146 nan 8.240 nan 0.000 0.444 134 I N 1.109 121.783 120.570 0.174 0.000 2.226 134 I HA -0.145 4.026 4.170 0.001 0.000 0.245 134 I C 2.416 178.631 176.117 0.163 0.000 1.100 134 I CA 1.354 62.769 61.300 0.192 0.000 1.374 134 I CB -0.434 37.655 38.000 0.149 0.000 1.057 134 I HN 0.294 nan 8.210 nan 0.000 0.413 135 E N 0.442 120.687 120.200 0.075 0.000 2.472 135 E HA -0.192 4.159 4.350 0.001 0.000 0.200 135 E C 1.924 178.490 176.600 -0.057 0.000 1.046 135 E CA 0.395 56.804 56.400 0.015 0.000 0.871 135 E CB -0.007 29.687 29.700 -0.009 0.000 0.806 135 E HN 0.475 nan 8.360 nan 0.000 0.533 136 Q N -0.894 118.827 119.800 -0.131 0.000 2.378 136 Q HA -0.052 4.289 4.340 0.001 0.000 0.205 136 Q C 1.017 176.604 176.000 -0.688 0.000 0.954 136 Q CA 0.965 56.506 55.803 -0.437 0.000 0.901 136 Q CB 0.230 28.588 28.738 -0.633 0.000 0.981 136 Q HN 0.377 nan 8.270 nan 0.000 0.483 137 F N -1.453 118.498 119.950 0.003 0.000 2.752 137 F HA 0.228 4.756 4.527 0.001 0.000 0.310 137 F C 0.860 176.658 175.800 -0.002 0.000 1.097 137 F CA 0.033 58.033 58.000 -0.001 0.000 1.238 137 F CB 0.986 39.983 39.000 -0.005 0.000 1.061 137 F HN -0.257 nan 8.300 nan 0.000 0.591 138 T N -0.168 114.466 114.554 0.133 0.000 2.830 138 T HA 0.319 4.670 4.350 0.001 0.000 0.322 138 T C -1.280 173.447 174.700 0.044 0.000 1.501 138 T CA -0.854 61.294 62.100 0.080 0.000 1.036 138 T CB 1.275 70.194 68.868 0.085 0.000 1.379 138 T HN -0.134 nan 8.240 nan 0.000 0.493 139 K N 2.192 122.608 120.400 0.027 0.000 2.202 139 K HA 0.675 4.995 4.320 0.001 0.000 0.264 139 K C -0.569 176.041 176.600 0.017 0.000 1.010 139 K CA -0.497 55.798 56.287 0.014 0.000 0.940 139 K CB 0.701 33.206 32.500 0.008 0.000 0.983 139 K HN 0.396 nan 8.250 nan 0.000 0.475 140 L N 0.897 122.124 121.223 0.006 0.000 2.350 140 L HA 0.257 4.598 4.340 0.001 0.000 0.260 140 L C -0.863 176.004 176.870 -0.004 0.000 1.015 140 L CA -0.886 53.956 54.840 0.005 0.000 0.821 140 L CB 2.109 44.165 42.059 -0.005 0.000 1.370 140 L HN 0.583 nan 8.230 nan 0.000 0.416 141 D N 2.527 122.928 120.400 0.002 0.000 2.485 141 D HA 0.505 5.146 4.640 0.001 0.000 0.256 141 D C -1.467 174.831 176.300 -0.003 0.000 1.141 141 D CA -0.075 53.926 54.000 0.003 0.000 0.942 141 D CB 0.583 41.392 40.800 0.016 0.000 1.003 141 D HN 0.218 nan 8.370 nan 0.000 0.507 142 L N 2.257 123.461 121.223 -0.031 0.000 2.543 142 L HA 0.507 4.848 4.340 0.001 0.000 0.265 142 L C -1.777 175.045 176.870 -0.080 0.000 0.945 142 L CA -0.286 54.516 54.840 -0.062 0.000 0.869 142 L CB 1.957 43.929 42.059 -0.144 0.000 1.294 142 L HN 0.004 nan 8.230 nan 0.000 0.405 143 E N 5.934 126.099 120.200 -0.059 0.000 2.234 143 E HA 0.564 4.915 4.350 0.001 0.000 0.266 143 E C -1.176 175.364 176.600 -0.099 0.000 0.877 143 E CA -0.271 56.089 56.400 -0.066 0.000 0.758 143 E CB 2.766 32.448 29.700 -0.030 0.000 1.170 143 E HN 0.585 nan 8.360 nan 0.000 0.415 144 I N 2.039 122.530 120.570 -0.133 0.000 2.418 144 I HA 0.286 4.457 4.170 0.001 0.000 0.287 144 I C -0.006 176.104 176.117 -0.011 0.000 1.008 144 I CA -0.446 60.719 61.300 -0.224 0.000 1.104 144 I CB 1.510 39.332 38.000 -0.298 0.000 1.264 144 I HN 0.191 nan 8.210 nan 0.000 0.438 145 E N 5.286 125.454 120.200 -0.054 0.000 2.238 145 E HA 0.417 4.768 4.350 0.001 0.000 0.267 145 E C -1.305 175.239 176.600 -0.092 0.000 0.887 145 E CA -1.131 55.272 56.400 0.005 0.000 0.769 145 E CB 3.397 33.082 29.700 -0.024 0.000 1.187 145 E HN 0.279 nan 8.360 nan 0.000 0.416 146 L N 3.325 124.377 121.223 -0.285 0.000 2.278 146 L HA 0.182 4.523 4.340 0.001 0.000 0.287 146 L C 0.202 176.962 176.870 -0.182 0.000 1.072 146 L CA 0.265 54.887 54.840 -0.364 0.000 0.819 146 L CB 0.258 41.893 42.059 -0.707 0.000 1.176 146 L HN 0.384 nan 8.230 nan 0.000 0.435 147 K N 2.659 122.964 120.400 -0.159 0.000 2.413 147 K HA 0.189 4.509 4.320 0.001 0.000 0.204 147 K C 1.373 177.879 176.600 -0.157 0.000 1.041 147 K CA 0.206 56.439 56.287 -0.091 0.000 1.082 147 K CB 0.437 32.909 32.500 -0.046 0.000 0.871 147 K HN 0.687 nan 8.250 nan 0.000 0.535 148 T N 0.957 115.278 114.554 -0.389 0.000 2.653 148 T HA -0.188 4.163 4.350 0.001 0.000 0.268 148 T C 1.310 175.756 174.700 -0.423 0.000 1.035 148 T CA 1.729 63.454 62.100 -0.625 0.000 1.154 148 T CB -0.281 67.748 68.868 -1.397 0.000 0.862 148 T HN 0.235 nan 8.240 nan 0.000 0.441 149 Y N 1.056 121.287 120.300 -0.115 0.000 2.546 149 Y HA 0.128 4.679 4.550 0.001 0.000 0.287 149 Y C 2.013 177.906 175.900 -0.012 0.000 1.158 149 Y CA -0.148 57.857 58.100 -0.158 0.000 1.307 149 Y CB -0.108 37.975 38.460 -0.628 0.000 1.036 149 Y HN 0.216 nan 8.280 nan 0.000 0.532 150 D N -0.256 120.279 120.400 0.225 0.000 2.355 150 D HA 0.152 4.792 4.640 0.001 0.000 0.206 150 D C 0.263 176.756 176.300 0.323 0.000 1.010 150 D CA 0.617 54.806 54.000 0.315 0.000 0.875 150 D CB 0.649 41.579 40.800 0.216 0.000 0.966 150 D HN 0.210 nan 8.370 nan 0.000 0.512 151 I N 1.460 122.140 120.570 0.183 0.000 2.330 151 I HA 0.348 4.519 4.170 0.001 0.000 0.289 151 I C 0.038 176.056 176.117 -0.165 0.000 1.001 151 I CA -0.818 60.489 61.300 0.012 0.000 1.193 151 I CB 1.737 39.738 38.000 0.002 0.000 1.345 151 I HN -0.198 nan 8.210 nan 0.000 0.461 152 A N 7.982 130.497 122.820 -0.508 0.000 2.327 152 A HA 0.765 5.086 4.320 0.001 0.000 0.283 152 A C -0.415 176.834 177.584 -0.557 0.000 1.127 152 A CA -0.389 51.244 52.037 -0.673 0.000 0.810 152 A CB 1.018 19.503 19.000 -0.858 0.000 1.066 152 A HN 0.811 nan 8.150 nan 0.000 0.492 153 M N 2.491 121.788 119.600 -0.504 0.000 2.271 153 M HA 0.647 5.127 4.480 0.001 0.000 0.285 153 M C -2.216 173.955 176.300 -0.216 0.000 1.059 153 M CA -0.374 54.644 55.300 -0.470 0.000 0.940 153 M CB 1.228 33.668 32.600 -0.267 0.000 1.636 153 M HN 0.582 nan 8.290 nan 0.000 0.460 154 F N 2.596 122.504 119.950 -0.070 0.000 2.532 154 F HA 0.822 5.349 4.527 0.001 0.000 0.321 154 F C 0.027 175.789 175.800 -0.064 0.000 1.089 154 F CA -1.352 56.688 58.000 0.065 0.000 0.926 154 F CB 1.950 41.052 39.000 0.169 0.000 1.168 154 F HN 0.595 nan 8.300 nan 0.000 0.459 155 A N 2.085 125.032 122.820 0.212 0.000 2.303 155 A HA 0.782 5.102 4.320 0.001 0.000 0.320 155 A C -1.340 176.232 177.584 -0.019 0.000 1.192 155 A CA -0.676 51.377 52.037 0.026 0.000 0.821 155 A CB 0.962 19.990 19.000 0.047 0.000 1.188 155 A HN 0.542 nan 8.150 nan 0.000 0.492 156 V N 4.357 124.026 119.914 -0.408 0.000 2.334 156 V HA 0.423 4.544 4.120 0.001 0.000 0.281 156 V C -0.587 175.291 176.094 -0.360 0.000 1.016 156 V CA -0.457 61.529 62.300 -0.523 0.000 0.832 156 V CB 1.071 32.203 31.823 -1.151 0.000 0.999 156 V HN 0.928 nan 8.190 nan 0.000 0.439 157 Q N 2.816 122.573 119.800 -0.071 0.000 2.394 157 Q HA 0.849 5.190 4.340 0.001 0.000 0.273 157 Q C 0.074 176.085 176.000 0.018 0.000 1.089 157 Q CA -0.414 55.400 55.803 0.019 0.000 0.812 157 Q CB 2.985 31.808 28.738 0.141 0.000 1.353 157 Q HN 1.042 nan 8.270 nan 0.000 0.438 158 G N 1.606 110.413 108.800 0.011 0.000 2.340 158 G HA2 -0.017 3.944 3.960 0.001 0.000 0.527 158 G HA3 -0.017 3.944 3.960 0.001 0.000 0.527 158 G C -2.543 172.342 174.900 -0.025 0.000 1.381 158 G CA -0.698 44.395 45.100 -0.011 0.000 1.001 158 G HN 0.329 nan 8.290 nan 0.000 0.626 159 P HA -0.013 nan 4.420 nan 0.000 0.225 159 P C 0.918 178.174 177.300 -0.074 0.000 1.148 159 P CA 0.999 64.070 63.100 -0.048 0.000 0.779 159 P CB 0.218 31.891 31.700 -0.046 0.000 0.780 160 K N -0.871 119.466 120.400 -0.105 0.000 2.358 160 K HA 0.303 4.624 4.320 0.001 0.000 0.197 160 K C 1.821 178.257 176.600 -0.275 0.000 1.025 160 K CA 0.094 56.237 56.287 -0.240 0.000 1.104 160 K CB -0.158 32.185 32.500 -0.262 0.000 0.855 160 K HN 0.003 nan 8.250 nan 0.000 0.531 161 A N 1.784 124.542 122.820 -0.103 0.000 1.972 161 A HA -0.172 4.149 4.320 0.001 0.000 0.219 161 A C 2.245 179.888 177.584 0.098 0.000 1.169 161 A CA 1.262 53.314 52.037 0.024 0.000 0.635 161 A CB -0.274 18.760 19.000 0.056 0.000 0.810 161 A HN 0.122 nan 8.150 nan 0.000 0.446 162 R N 0.172 120.675 120.500 0.005 0.000 2.066 162 R HA -0.141 4.199 4.340 0.001 0.000 0.232 162 R C 1.175 177.423 176.300 -0.087 0.000 1.131 162 R CA 1.983 58.078 56.100 -0.010 0.000 0.955 162 R CB -0.707 29.583 30.300 -0.017 0.000 0.851 162 R HN 0.447 nan 8.270 nan 0.000 0.432 163 D N 0.977 121.256 120.400 -0.202 0.000 2.144 163 D HA -0.165 4.476 4.640 0.001 0.000 0.199 163 D C 1.873 178.034 176.300 -0.231 0.000 0.984 163 D CA 0.739 54.592 54.000 -0.244 0.000 0.834 163 D CB -0.235 40.320 40.800 -0.407 0.000 0.955 163 D HN 0.150 nan 8.370 nan 0.000 0.465 164 L N 1.011 122.034 121.223 -0.332 0.000 2.046 164 L HA -0.045 4.296 4.340 0.001 0.000 0.208 164 L C 2.089 178.934 176.870 -0.041 0.000 1.077 164 L CA 1.624 56.408 54.840 -0.094 0.000 0.747 164 L CB -0.875 41.165 42.059 -0.031 0.000 0.896 164 L HN -0.035 nan 8.230 nan 0.000 0.432 165 A N -0.774 122.021 122.820 -0.041 0.000 1.969 165 A HA -0.235 4.085 4.320 0.001 0.000 0.218 165 A C 2.352 179.869 177.584 -0.111 0.000 1.169 165 A CA 1.779 53.702 52.037 -0.190 0.000 0.635 165 A CB -0.518 18.243 19.000 -0.398 0.000 0.810 165 A HN 0.452 nan 8.150 nan 0.000 0.445 166 K N 0.286 120.640 120.400 -0.077 0.000 2.026 166 K HA -0.155 4.166 4.320 0.001 0.000 0.208 166 K C 1.363 177.928 176.600 -0.057 0.000 1.048 166 K CA 1.886 58.145 56.287 -0.046 0.000 0.929 166 K CB -0.259 32.225 32.500 -0.027 0.000 0.713 166 K HN 0.368 nan 8.250 nan 0.000 0.439 167 D N 0.290 120.659 120.400 -0.052 0.000 2.117 167 D HA -0.150 4.491 4.640 0.001 0.000 0.197 167 D C 1.937 178.139 176.300 -0.164 0.000 0.987 167 D CA 1.223 55.189 54.000 -0.056 0.000 0.829 167 D CB -0.096 40.715 40.800 0.019 0.000 0.961 167 D HN 0.224 nan 8.370 nan 0.000 0.460 168 L N -0.997 120.032 121.223 -0.325 0.000 2.044 168 L HA -0.072 4.269 4.340 0.001 0.000 0.205 168 L C 1.725 178.159 176.870 -0.727 0.000 1.075 168 L CA 0.935 55.375 54.840 -0.668 0.000 0.747 168 L CB -0.147 41.205 42.059 -1.179 0.000 0.903 168 L HN -0.024 nan 8.230 nan 0.000 0.435 169 F N -1.375 118.518 119.950 -0.096 0.000 2.724 169 F HA 0.376 4.904 4.527 0.001 0.000 0.306 169 F C 1.623 177.378 175.800 -0.075 0.000 1.100 169 F CA 0.232 58.178 58.000 -0.091 0.000 1.255 169 F CB -0.069 38.842 39.000 -0.148 0.000 1.072 169 F HN 0.071 nan 8.300 nan 0.000 0.589 170 G N 1.911 110.739 108.800 0.047 0.000 2.143 170 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 170 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 170 G C 0.228 175.141 174.900 0.020 0.000 0.991 170 G CA 0.414 45.529 45.100 0.024 0.000 0.689 170 G HN 0.512 nan 8.290 nan 0.000 0.522 171 I N -3.230 117.353 120.570 0.022 0.000 2.863 171 I HA 0.848 5.019 4.170 0.001 0.000 0.311 171 I C -0.919 175.176 176.117 -0.037 0.000 1.026 171 I CA -1.382 59.907 61.300 -0.018 0.000 1.077 171 I CB 2.223 40.191 38.000 -0.052 0.000 1.262 171 I HN -0.079 nan 8.210 nan 0.000 0.461 172 D N 3.688 124.063 120.400 -0.042 0.000 2.461 172 D HA 0.315 4.956 4.640 0.001 0.000 0.240 172 D C 0.926 177.198 176.300 -0.047 0.000 1.094 172 D CA -0.639 53.340 54.000 -0.036 0.000 0.868 172 D CB 1.269 42.059 40.800 -0.016 0.000 1.062 172 D HN 0.697 nan 8.370 nan 0.000 0.530 173 I N 0.891 121.427 120.570 -0.057 0.000 2.700 173 I HA -0.130 4.040 4.170 0.001 0.000 0.261 173 I C 0.833 176.942 176.117 -0.012 0.000 1.219 173 I CA 0.605 61.870 61.300 -0.059 0.000 1.463 173 I CB -0.154 37.821 38.000 -0.042 0.000 1.092 173 I HN 0.025 nan 8.210 nan 0.000 0.452 174 N N 1.681 120.386 118.700 0.009 0.000 2.512 174 N HA -0.093 4.648 4.740 0.001 0.000 0.183 174 N C 1.344 176.882 175.510 0.047 0.000 1.073 174 N CA 0.897 53.970 53.050 0.039 0.000 0.911 174 N CB -0.155 38.351 38.487 0.032 0.000 0.964 174 N HN 0.612 nan 8.380 nan 0.000 0.447 175 E N -0.674 119.539 120.200 0.022 0.000 2.479 175 E HA 0.144 4.495 4.350 0.001 0.000 0.193 175 E C -0.028 176.588 176.600 0.028 0.000 1.049 175 E CA 0.094 56.513 56.400 0.033 0.000 0.870 175 E CB 0.305 30.013 29.700 0.013 0.000 0.944 175 E HN 0.322 nan 8.360 nan 0.000 0.492 176 M N 0.913 120.505 119.600 -0.014 0.000 2.423 176 M HA 0.287 4.768 4.480 0.001 0.000 0.335 176 M C -0.520 175.800 176.300 0.032 0.000 1.177 176 M CA -1.004 54.233 55.300 -0.106 0.000 1.038 176 M CB 0.900 33.368 32.600 -0.221 0.000 1.641 176 M HN 0.000 nan 8.290 nan 0.000 0.455 177 W N 1.066 122.403 121.300 0.061 0.000 2.183 177 W HA 0.370 5.031 4.660 0.001 0.000 0.348 177 W C -0.643 175.942 176.519 0.110 0.000 1.257 177 W CA -1.198 56.209 57.345 0.104 0.000 1.324 177 W CB 0.227 29.749 29.460 0.102 0.000 1.144 177 W HN 0.570 nan 8.180 nan 0.000 0.622 178 W N 4.396 125.828 121.300 0.220 0.000 2.322 178 W HA 0.058 4.719 4.660 0.001 0.000 0.328 178 W C -0.273 176.287 176.519 0.069 0.000 1.395 178 W CA 0.318 57.626 57.345 -0.062 0.000 1.267 178 W CB -0.065 29.210 29.460 -0.309 0.000 1.259 178 W HN 0.628 nan 8.180 nan 0.000 0.560 179 F N 0.484 120.303 119.950 -0.219 0.000 2.411 179 F HA -0.270 4.258 4.527 0.001 0.000 0.393 179 F C 0.917 176.704 175.800 -0.021 0.000 0.576 179 F CA 0.997 58.954 58.000 -0.071 0.000 1.609 179 F CB -1.929 37.116 39.000 0.076 0.000 2.186 179 F HN 0.428 nan 8.300 nan 0.000 0.274 180 Q N 0.967 120.654 119.800 -0.189 0.000 2.354 180 Q HA 0.623 4.963 4.340 0.001 0.000 0.244 180 Q C 0.097 175.926 176.000 -0.284 0.000 0.969 180 Q CA 0.547 56.007 55.803 -0.572 0.000 0.885 180 Q CB 1.467 29.297 28.738 -1.514 0.000 1.241 180 Q HN 0.406 nan 8.270 nan 0.000 0.461 181 A N 2.606 125.259 122.820 -0.277 0.000 2.564 181 A HA 0.907 5.228 4.320 0.001 0.000 0.288 181 A C -1.512 175.858 177.584 -0.357 0.000 1.164 181 A CA -0.784 51.067 52.037 -0.311 0.000 0.712 181 A CB 1.612 20.369 19.000 -0.406 0.000 1.303 181 A HN 0.935 nan 8.150 nan 0.000 0.418 182 R N -1.577 118.672 120.500 -0.418 0.000 2.753 182 R HA 0.406 4.747 4.340 0.001 0.000 0.272 182 R C -2.180 173.876 176.300 -0.406 0.000 1.034 182 R CA -0.765 55.123 56.100 -0.354 0.000 0.869 182 R CB 0.373 30.539 30.300 -0.223 0.000 1.264 182 R HN 0.611 nan 8.270 nan 0.000 0.481 183 W N 2.146 123.340 121.300 -0.176 0.000 2.287 183 W HA 0.473 5.134 4.660 0.001 0.000 0.313 183 W C 0.385 176.797 176.519 -0.178 0.000 1.267 183 W CA -0.123 57.122 57.345 -0.168 0.000 1.201 183 W CB 1.668 31.055 29.460 -0.122 0.000 1.196 183 W HN 0.517 nan 8.180 nan 0.000 0.536 184 V N 0.012 119.937 119.914 0.019 0.000 3.126 184 V HA 0.680 4.801 4.120 0.001 0.000 0.314 184 V C -0.916 175.207 176.094 0.047 0.000 1.138 184 V CA -1.344 60.906 62.300 -0.084 0.000 1.034 184 V CB 1.957 33.471 31.823 -0.516 0.000 1.075 184 V HN 0.558 nan 8.190 nan 0.000 0.442 185 E N 0.487 120.769 120.200 0.136 0.000 2.314 185 E HA 0.695 5.045 4.350 0.001 0.000 0.272 185 E C -2.253 174.516 176.600 0.280 0.000 0.884 185 E CA -0.853 55.652 56.400 0.175 0.000 0.753 185 E CB 2.517 32.282 29.700 0.108 0.000 1.213 185 E HN 0.814 nan 8.360 nan 0.000 0.432 186 L N 4.059 125.438 121.223 0.260 0.000 2.441 186 L HA 0.383 4.724 4.340 0.001 0.000 0.270 186 L C -1.344 175.637 176.870 0.186 0.000 0.973 186 L CA -0.131 54.848 54.840 0.231 0.000 0.842 186 L CB 1.485 43.719 42.059 0.292 0.000 1.239 186 L HN 0.644 nan 8.230 nan 0.000 0.406 187 D N 4.523 125.004 120.400 0.135 0.000 2.708 187 D HA -0.191 4.450 4.640 0.001 0.000 0.236 187 D C 1.142 177.471 176.300 0.049 0.000 1.146 187 D CA 1.644 55.708 54.000 0.106 0.000 0.662 187 D CB -1.100 39.828 40.800 0.214 0.000 1.059 187 D HN 1.286 nan 8.370 nan 0.000 0.428 188 G N -0.975 107.857 108.800 0.053 0.000 2.179 188 G HA2 -0.339 3.622 3.960 0.001 0.000 0.260 188 G HA3 -0.339 3.622 3.960 0.001 0.000 0.260 188 G C 0.386 175.309 174.900 0.038 0.000 0.977 188 G CA 0.267 45.384 45.100 0.028 0.000 0.641 188 G HN 0.550 nan 8.290 nan 0.000 0.533 189 I N 1.244 121.862 120.570 0.080 0.000 2.304 189 I HA 0.326 4.497 4.170 0.001 0.000 0.291 189 I C 0.577 176.764 176.117 0.117 0.000 1.018 189 I CA -0.582 60.776 61.300 0.096 0.000 1.260 189 I CB 1.474 39.560 38.000 0.144 0.000 1.390 189 I HN 0.020 nan 8.210 nan 0.000 0.475 190 K N 8.780 129.231 120.400 0.086 0.000 2.174 190 K HA 0.696 5.017 4.320 0.001 0.000 0.275 190 K C -0.666 176.049 176.600 0.193 0.000 1.015 190 K CA -0.445 55.908 56.287 0.110 0.000 0.933 190 K CB 0.999 33.502 32.500 0.004 0.000 1.025 190 K HN 0.715 nan 8.250 nan 0.000 0.463 191 M N 2.539 122.302 119.600 0.271 0.000 2.603 191 M HA 0.352 4.833 4.480 0.001 0.000 0.275 191 M C -1.945 174.413 176.300 0.096 0.000 1.226 191 M CA -1.211 54.227 55.300 0.230 0.000 0.870 191 M CB 1.239 33.887 32.600 0.080 0.000 1.716 191 M HN 0.449 nan 8.290 nan 0.000 0.482 192 L N 2.272 123.372 121.223 -0.205 0.000 2.334 192 L HA 0.773 5.114 4.340 0.001 0.000 0.277 192 L C -1.573 175.128 176.870 -0.281 0.000 1.075 192 L CA -0.361 54.103 54.840 -0.625 0.000 0.804 192 L CB 1.584 43.067 42.059 -0.960 0.000 1.174 192 L HN 0.799 nan 8.230 nan 0.000 0.438 193 L N 4.215 125.212 121.223 -0.377 0.000 2.410 193 L HA 0.734 5.074 4.340 0.001 0.000 0.270 193 L C -0.927 175.806 176.870 -0.229 0.000 0.983 193 L CA -0.100 54.581 54.840 -0.265 0.000 0.822 193 L CB 1.924 43.705 42.059 -0.464 0.000 1.285 193 L HN 0.827 nan 8.230 nan 0.000 0.409 194 S N 3.679 119.347 115.700 -0.054 0.000 2.536 194 S HA 0.567 5.038 4.470 0.001 0.000 0.298 194 S C -0.648 173.910 174.600 -0.069 0.000 1.083 194 S CA -0.949 57.224 58.200 -0.045 0.000 0.995 194 S CB 1.940 65.233 63.200 0.154 0.000 1.058 194 S HN 0.793 nan 8.310 nan 0.000 0.488 195 R N 1.715 122.086 120.500 -0.215 0.000 2.220 195 R HA 0.528 4.868 4.340 0.001 0.000 0.340 195 R C -0.604 175.162 176.300 -0.890 0.000 1.076 195 R CA 0.188 56.027 56.100 -0.435 0.000 0.920 195 R CB -0.123 29.922 30.300 -0.426 0.000 1.062 195 R HN 0.972 nan 8.270 nan 0.000 0.469 196 S N 1.656 116.895 115.700 -0.770 0.000 2.655 196 S HA 0.854 5.324 4.470 0.001 0.000 0.266 196 S C -0.618 173.919 174.600 -0.106 0.000 1.149 196 S CA -0.449 57.353 58.200 -0.663 0.000 0.818 196 S CB 1.803 65.000 63.200 -0.005 0.000 1.130 196 S HN 0.736 nan 8.310 nan 0.000 0.476 197 G N -0.769 108.200 108.800 0.282 0.000 2.338 197 G HA2 0.447 4.407 3.960 0.001 0.000 0.295 197 G HA3 0.447 4.407 3.960 0.001 0.000 0.295 197 G C -1.848 173.294 174.900 0.402 0.000 1.461 197 G CA -0.493 44.793 45.100 0.309 0.000 0.817 197 G HN 1.052 nan 8.290 nan 0.000 0.556 198 Y N 0.704 121.081 120.300 0.128 0.000 2.706 198 Y HA 0.345 4.896 4.550 0.001 0.000 0.255 198 Y C 1.946 178.021 175.900 0.291 0.000 1.163 198 Y CA 0.581 58.777 58.100 0.160 0.000 1.174 198 Y CB 0.510 38.996 38.460 0.043 0.000 1.200 198 Y HN 0.728 nan 8.280 nan 0.000 0.544 199 T N -5.232 109.482 114.554 0.266 0.000 2.959 199 T HA 0.390 4.741 4.350 0.001 0.000 0.254 199 T C 1.676 176.444 174.700 0.112 0.000 1.003 199 T CA 0.611 62.773 62.100 0.103 0.000 0.950 199 T CB 0.372 69.266 68.868 0.043 0.000 1.090 199 T HN 0.366 nan 8.240 nan 0.000 0.503 200 G N 1.123 110.071 108.800 0.245 0.000 2.213 200 G HA2 -0.176 3.784 3.960 0.001 0.000 0.236 200 G HA3 -0.176 3.784 3.960 0.001 0.000 0.236 200 G C -0.051 174.877 174.900 0.046 0.000 0.991 200 G CA 0.024 45.222 45.100 0.164 0.000 0.629 200 G HN 0.580 nan 8.290 nan 0.000 0.517 201 E N 0.430 120.652 120.200 0.037 0.000 2.292 201 E HA 0.431 4.782 4.350 0.001 0.000 0.258 201 E C 0.329 176.977 176.600 0.081 0.000 1.115 201 E CA -0.914 55.480 56.400 -0.010 0.000 0.929 201 E CB 0.527 30.221 29.700 -0.011 0.000 1.161 201 E HN 0.198 nan 8.360 nan 0.000 0.453 202 N N -0.548 118.187 118.700 0.058 0.000 2.399 202 N HA 0.392 5.132 4.740 0.001 0.000 0.250 202 N C -0.243 175.380 175.510 0.188 0.000 1.272 202 N CA 0.591 53.753 53.050 0.188 0.000 0.928 202 N CB 0.822 39.361 38.487 0.086 0.000 1.158 202 N HN 0.567 nan 8.380 nan 0.000 0.463 203 G N -0.567 108.351 108.800 0.196 0.000 2.315 203 G HA2 0.420 4.381 3.960 0.001 0.000 0.294 203 G HA3 0.420 4.381 3.960 0.001 0.000 0.294 203 G C -1.845 173.102 174.900 0.079 0.000 1.300 203 G CA -0.508 44.648 45.100 0.092 0.000 0.843 203 G HN 0.624 nan 8.290 nan 0.000 0.527 204 F N -1.645 118.272 119.950 -0.056 0.000 2.685 204 F HA 0.921 5.449 4.527 0.001 0.000 0.315 204 F C -0.846 174.909 175.800 -0.076 0.000 1.126 204 F CA -1.233 56.701 58.000 -0.110 0.000 0.950 204 F CB 1.725 40.668 39.000 -0.095 0.000 1.360 204 F HN 0.560 nan 8.300 nan 0.000 0.469 205 E N 1.222 121.461 120.200 0.066 0.000 2.314 205 E HA 0.599 4.950 4.350 0.001 0.000 0.272 205 E C -1.522 174.944 176.600 -0.222 0.000 0.884 205 E CA -1.329 54.980 56.400 -0.151 0.000 0.753 205 E CB 3.251 32.802 29.700 -0.249 0.000 1.213 205 E HN 0.697 nan 8.360 nan 0.000 0.432 206 V N -0.421 119.305 119.914 -0.313 0.000 2.715 206 V HA 0.606 4.727 4.120 0.001 0.000 0.310 206 V C -1.245 174.460 176.094 -0.648 0.000 1.054 206 V CA -0.771 61.340 62.300 -0.316 0.000 0.928 206 V CB 0.744 32.562 31.823 -0.007 0.000 1.007 206 V HN 0.595 nan 8.190 nan 0.000 0.437 207 Y N 3.752 123.911 120.300 -0.235 0.000 2.331 207 Y HA 0.777 5.327 4.550 0.001 0.000 0.334 207 Y C -0.144 175.635 175.900 -0.201 0.000 0.960 207 Y CA -0.807 57.139 58.100 -0.256 0.000 1.130 207 Y CB 1.825 40.115 38.460 -0.284 0.000 1.164 207 Y HN 0.559 nan 8.280 nan 0.000 0.458 208 I N 2.685 123.180 120.570 -0.125 0.000 2.418 208 I HA 0.268 4.439 4.170 0.001 0.000 0.287 208 I C -0.545 175.538 176.117 -0.057 0.000 1.008 208 I CA -0.908 60.348 61.300 -0.074 0.000 1.104 208 I CB 1.995 39.915 38.000 -0.134 0.000 1.264 208 I HN 0.545 nan 8.210 nan 0.000 0.438 209 E N 5.301 125.522 120.200 0.035 0.000 2.223 209 E HA 0.315 4.666 4.350 0.001 0.000 0.282 209 E C -1.265 175.385 176.600 0.083 0.000 1.046 209 E CA 0.211 56.651 56.400 0.067 0.000 0.857 209 E CB 0.762 30.512 29.700 0.083 0.000 1.055 209 E HN 0.535 nan 8.360 nan 0.000 0.409 210 D N 2.493 122.979 120.400 0.144 0.000 2.622 210 D HA 0.429 5.070 4.640 0.001 0.000 0.255 210 D C -1.443 175.030 176.300 0.287 0.000 1.246 210 D CA -0.362 53.748 54.000 0.182 0.000 0.795 210 D CB 1.406 42.297 40.800 0.153 0.000 1.369 210 D HN 0.511 nan 8.370 nan 0.000 0.425 211 A N 1.765 124.706 122.820 0.202 0.000 2.498 211 A HA 0.357 4.678 4.320 0.001 0.000 0.239 211 A C 0.030 177.720 177.584 0.177 0.000 1.068 211 A CA 0.040 52.170 52.037 0.154 0.000 0.766 211 A CB 0.014 19.065 19.000 0.085 0.000 1.003 211 A HN 0.413 nan 8.150 nan 0.000 0.497 212 N N 2.592 121.320 118.700 0.046 0.000 2.479 212 N HA 0.345 5.086 4.740 0.001 0.000 0.261 212 N C -2.042 173.436 175.510 -0.053 0.000 0.979 212 N CA -2.313 50.656 53.050 -0.135 0.000 0.930 212 N CB 1.917 40.166 38.487 -0.396 0.000 1.172 212 N HN 0.259 nan 8.380 nan 0.000 0.499 213 P HA -0.053 nan 4.420 nan 0.000 0.230 213 P C -0.186 176.814 177.300 -0.501 0.000 1.158 213 P CA 0.974 63.897 63.100 -0.296 0.000 0.769 213 P CB 0.084 31.561 31.700 -0.371 0.000 0.807 214 Y N -1.926 118.381 120.300 0.011 0.000 2.696 214 Y HA 0.231 4.782 4.550 0.001 0.000 0.260 214 Y C 1.156 177.008 175.900 -0.080 0.000 1.165 214 Y CA -1.101 56.978 58.100 -0.036 0.000 1.189 214 Y CB -0.884 37.551 38.460 -0.041 0.000 1.180 214 Y HN 0.028 nan 8.280 nan 0.000 0.538 215 H N 2.368 121.397 119.070 -0.068 0.000 2.928 215 H HA 0.018 4.575 4.556 0.001 0.000 0.338 215 H C -1.766 173.437 175.328 -0.208 0.000 1.047 215 H CA -1.321 54.649 56.048 -0.130 0.000 1.435 215 H CB 1.608 31.312 29.762 -0.097 0.000 1.428 215 H HN 0.109 nan 8.280 nan 0.000 0.590 216 P HA -0.124 nan 4.420 nan 0.000 0.218 216 P C 0.095 177.389 177.300 -0.010 0.000 1.148 216 P CA 1.185 64.142 63.100 -0.238 0.000 0.822 216 P CB 0.221 31.597 31.700 -0.539 0.000 0.784 217 D N -0.304 120.231 120.400 0.224 0.000 2.393 217 D HA -0.016 4.625 4.640 0.001 0.000 0.232 217 D C 1.048 177.306 176.300 -0.069 0.000 1.192 217 D CA -0.057 53.951 54.000 0.014 0.000 0.882 217 D CB 0.292 41.030 40.800 -0.104 0.000 1.038 217 D HN 0.088 nan 8.370 nan 0.000 0.499 218 E N 1.920 122.088 120.200 -0.054 0.000 2.130 218 E HA -0.249 4.102 4.350 0.001 0.000 0.196 218 E C 1.528 178.077 176.600 -0.084 0.000 0.998 218 E CA 1.439 57.803 56.400 -0.060 0.000 0.806 218 E CB 0.253 29.925 29.700 -0.046 0.000 0.738 218 E HN 0.520 nan 8.360 nan 0.000 0.459 219 S N -0.154 115.489 115.700 -0.095 0.000 2.474 219 S HA -0.093 4.378 4.470 0.001 0.000 0.235 219 S C 1.527 176.048 174.600 -0.131 0.000 0.997 219 S CA 0.824 58.967 58.200 -0.096 0.000 0.949 219 S CB -0.033 63.118 63.200 -0.081 0.000 0.766 219 S HN 0.185 nan 8.310 nan 0.000 0.517 220 K N 0.413 120.684 120.400 -0.216 0.000 2.374 220 K HA 0.223 4.544 4.320 0.001 0.000 0.196 220 K C 0.330 176.819 176.600 -0.186 0.000 1.023 220 K CA -0.238 55.884 56.287 -0.275 0.000 1.103 220 K CB 0.271 32.409 32.500 -0.603 0.000 0.848 220 K HN 0.328 nan 8.250 nan 0.000 0.528 221 R N 0.805 121.229 120.500 -0.126 0.000 2.679 221 R HA 0.210 4.551 4.340 0.001 0.000 0.268 221 R C 0.373 176.639 176.300 -0.057 0.000 1.044 221 R CA 0.244 56.300 56.100 -0.072 0.000 1.105 221 R CB 0.730 30.982 30.300 -0.080 0.000 0.989 221 R HN 0.152 nan 8.270 nan 0.000 0.447 222 G N 0.881 109.658 108.800 -0.039 0.000 2.523 222 G HA2 0.136 4.097 3.960 0.001 0.000 0.291 222 G HA3 0.136 4.097 3.960 0.001 0.000 0.291 222 G C -1.486 173.415 174.900 0.001 0.000 1.450 222 G CA -0.803 44.287 45.100 -0.017 0.000 0.790 222 G HN 0.314 nan 8.290 nan 0.000 0.496 223 E N 1.235 121.447 120.200 0.019 0.000 2.344 223 E HA 0.226 4.577 4.350 0.001 0.000 0.270 223 E C -1.792 174.863 176.600 0.091 0.000 1.021 223 E CA -1.713 54.715 56.400 0.046 0.000 0.887 223 E CB 1.641 31.368 29.700 0.046 0.000 0.997 223 E HN 0.260 nan 8.360 nan 0.000 0.429 224 P HA 0.117 nan 4.420 nan 0.000 0.220 224 P C 0.150 177.552 177.300 0.171 0.000 1.778 224 P CA 0.062 63.278 63.100 0.193 0.000 0.912 224 P CB 0.115 31.973 31.700 0.262 0.000 1.861 225 E N 1.006 121.286 120.200 0.134 0.000 2.085 225 E HA -0.204 4.147 4.350 0.001 0.000 0.194 225 E C 1.593 178.287 176.600 0.157 0.000 0.994 225 E CA 1.490 57.967 56.400 0.127 0.000 0.801 225 E CB -0.037 29.712 29.700 0.082 0.000 0.743 225 E HN 0.466 nan 8.360 nan 0.000 0.453 226 K N 0.394 120.881 120.400 0.144 0.000 2.031 226 K HA -0.056 4.264 4.320 0.001 0.000 0.205 226 K C 2.255 178.987 176.600 0.220 0.000 1.049 226 K CA 0.998 57.383 56.287 0.162 0.000 0.939 226 K CB -0.137 32.433 32.500 0.117 0.000 0.717 226 K HN 0.033 nan 8.250 nan 0.000 0.438 227 A N 1.559 124.498 122.820 0.199 0.000 1.902 227 A HA -0.163 4.158 4.320 0.001 0.000 0.217 227 A C 2.137 179.944 177.584 0.370 0.000 1.181 227 A CA 1.237 53.430 52.037 0.259 0.000 0.623 227 A CB -0.557 18.547 19.000 0.173 0.000 0.818 227 A HN 0.223 nan 8.150 nan 0.000 0.443 228 L N -0.966 120.405 121.223 0.248 0.000 2.056 228 L HA -0.132 4.208 4.340 0.001 0.000 0.207 228 L C 2.323 179.300 176.870 0.178 0.000 1.078 228 L CA 2.735 57.671 54.840 0.159 0.000 0.749 228 L CB -0.814 41.327 42.059 0.136 0.000 0.901 228 L HN 0.627 nan 8.230 nan 0.000 0.433 229 H N -1.476 117.673 119.070 0.133 0.000 2.321 229 H HA -0.140 4.416 4.556 0.001 0.000 0.300 229 H C 2.078 177.475 175.328 0.116 0.000 1.087 229 H CA 2.295 58.407 56.048 0.106 0.000 1.319 229 H CB -0.215 29.604 29.762 0.096 0.000 1.379 229 H HN 0.176 nan 8.280 nan 0.000 0.501 230 V N 0.367 120.409 119.914 0.212 0.000 2.295 230 V HA -0.264 3.857 4.120 0.001 0.000 0.246 230 V C 2.414 178.572 176.094 0.107 0.000 1.049 230 V CA 1.859 64.279 62.300 0.200 0.000 1.024 230 V CB -0.793 31.261 31.823 0.386 0.000 0.648 230 V HN 0.654 nan 8.190 nan 0.000 0.447 231 W N 1.425 122.665 121.300 -0.099 0.000 2.333 231 W HA -0.199 4.462 4.660 0.001 0.000 0.316 231 W C 2.315 178.538 176.519 -0.494 0.000 1.215 231 W CA 2.263 59.294 57.345 -0.524 0.000 1.278 231 W CB -0.230 28.724 29.460 -0.844 0.000 1.154 231 W HN 0.380 nan 8.180 nan 0.000 0.486 232 E N -0.205 119.872 120.200 -0.205 0.000 2.110 232 E HA -0.224 4.127 4.350 0.001 0.000 0.193 232 E C 2.195 178.624 176.600 -0.285 0.000 0.988 232 E CA 0.931 57.184 56.400 -0.245 0.000 0.804 232 E CB -0.282 29.360 29.700 -0.097 0.000 0.745 232 E HN 0.097 nan 8.360 nan 0.000 0.458 233 R N 0.593 120.907 120.500 -0.310 0.000 2.092 233 R HA -0.056 4.284 4.340 0.001 0.000 0.231 233 R C 2.314 178.467 176.300 -0.246 0.000 1.119 233 R CA 0.809 56.739 56.100 -0.283 0.000 0.970 233 R CB -0.527 29.584 30.300 -0.314 0.000 0.864 233 R HN 0.296 nan 8.270 nan 0.000 0.440 234 I N 0.768 121.173 120.570 -0.274 0.000 2.226 234 I HA -0.262 3.908 4.170 0.001 0.000 0.245 234 I C 2.271 178.200 176.117 -0.314 0.000 1.100 234 I CA 1.104 62.246 61.300 -0.263 0.000 1.374 234 I CB -0.277 37.554 38.000 -0.283 0.000 1.057 234 I HN 0.061 nan 8.210 nan 0.000 0.413 235 L N 0.266 121.223 121.223 -0.444 0.000 2.093 235 L HA -0.188 4.153 4.340 0.001 0.000 0.208 235 L C 2.490 179.231 176.870 -0.214 0.000 1.085 235 L CA 1.354 55.968 54.840 -0.378 0.000 0.755 235 L CB -0.481 41.312 42.059 -0.444 0.000 0.904 235 L HN 0.261 nan 8.230 nan 0.000 0.435 236 E N -0.251 119.835 120.200 -0.190 0.000 2.031 236 E HA -0.202 4.149 4.350 0.001 0.000 0.193 236 E C 2.071 178.601 176.600 -0.116 0.000 0.994 236 E CA 0.997 57.319 56.400 -0.129 0.000 0.800 236 E CB 0.064 29.691 29.700 -0.121 0.000 0.752 236 E HN 0.347 nan 8.360 nan 0.000 0.447 237 E N -0.182 119.947 120.200 -0.118 0.000 2.274 237 E HA -0.068 4.283 4.350 0.001 0.000 0.194 237 E C 1.958 178.544 176.600 -0.022 0.000 0.996 237 E CA 0.743 57.095 56.400 -0.081 0.000 0.840 237 E CB -0.107 29.544 29.700 -0.081 0.000 0.772 237 E HN 0.313 nan 8.360 nan 0.000 0.491 238 G N 1.086 109.870 108.800 -0.027 0.000 2.712 238 G HA2 -0.190 3.771 3.960 0.001 0.000 0.212 238 G HA3 -0.190 3.771 3.960 0.001 0.000 0.212 238 G C 1.528 176.426 174.900 -0.002 0.000 1.142 238 G CA 0.302 45.443 45.100 0.069 0.000 0.789 238 G HN 0.205 nan 8.290 nan 0.000 0.535 239 K N 1.659 122.008 120.400 -0.084 0.000 2.063 239 K HA -0.180 4.141 4.320 0.001 0.000 0.208 239 K C 2.437 178.955 176.600 -0.136 0.000 1.048 239 K CA 1.748 57.978 56.287 -0.095 0.000 0.928 239 K CB -0.167 32.278 32.500 -0.092 0.000 0.713 239 K HN 0.406 nan 8.250 nan 0.000 0.442 240 K N -0.907 119.338 120.400 -0.257 0.000 2.360 240 K HA -0.167 4.154 4.320 0.001 0.000 0.201 240 K C 0.758 177.096 176.600 -0.437 0.000 1.046 240 K CA 1.341 57.395 56.287 -0.389 0.000 0.945 240 K CB -0.111 32.055 32.500 -0.557 0.000 0.750 240 K HN 0.229 nan 8.250 nan 0.000 0.464 241 Y N 0.466 120.737 120.300 -0.048 0.000 2.458 241 Y HA 0.294 4.844 4.550 0.001 0.000 0.256 241 Y C 1.193 177.067 175.900 -0.043 0.000 1.159 241 Y CA -0.135 57.940 58.100 -0.041 0.000 1.261 241 Y CB 0.847 39.283 38.460 -0.041 0.000 1.119 241 Y HN 0.314 nan 8.280 nan 0.000 0.524 242 G N 1.358 110.183 108.800 0.041 0.000 2.182 242 G HA2 -0.312 3.649 3.960 0.001 0.000 0.248 242 G HA3 -0.312 3.649 3.960 0.001 0.000 0.248 242 G C 0.210 175.110 174.900 0.000 0.000 1.042 242 G CA 0.091 45.198 45.100 0.013 0.000 0.775 242 G HN 0.423 nan 8.290 nan 0.000 0.501 243 I N -0.228 120.336 120.570 -0.010 0.000 2.813 243 I HA 0.378 4.549 4.170 0.001 0.000 0.287 243 I C -0.004 176.048 176.117 -0.107 0.000 1.196 243 I CA 0.238 61.497 61.300 -0.069 0.000 1.421 243 I CB 0.324 38.260 38.000 -0.107 0.000 1.365 243 I HN -0.017 nan 8.210 nan 0.000 0.591 244 K N 7.744 128.053 120.400 -0.151 0.000 2.464 244 K HA 0.509 4.829 4.320 0.001 0.000 0.253 244 K C -2.603 173.835 176.600 -0.270 0.000 0.933 244 K CA -1.779 54.416 56.287 -0.155 0.000 0.801 244 K CB 1.822 34.270 32.500 -0.087 0.000 1.271 244 K HN 0.316 nan 8.250 nan 0.000 0.430 245 P HA 0.258 nan 4.420 nan 0.000 0.280 245 P C -0.594 176.483 177.300 -0.370 0.000 1.244 245 P CA -0.392 62.414 63.100 -0.490 0.000 0.784 245 P CB 0.593 31.893 31.700 -0.667 0.000 0.913 246 C N 2.876 121.966 119.300 -0.351 0.000 2.408 246 C HA 0.715 5.176 4.460 0.001 0.000 0.321 246 C C 1.150 176.245 174.990 0.176 0.000 1.245 246 C CA -0.200 58.667 59.018 -0.252 0.000 1.523 246 C CB 1.331 28.394 27.740 -1.128 0.000 2.178 246 C HN 0.715 nan 8.230 nan 0.000 0.488 247 G N 1.265 110.303 108.800 0.397 0.000 2.532 247 G HA2 0.484 4.445 3.960 0.001 0.000 0.291 247 G HA3 0.484 4.445 3.960 0.001 0.000 0.291 247 G C 0.752 175.854 174.900 0.337 0.000 1.349 247 G CA -0.615 44.678 45.100 0.322 0.000 1.038 247 G HN 0.769 nan 8.290 nan 0.000 0.518 248 L N 0.314 121.654 121.223 0.196 0.000 2.191 248 L HA -0.025 4.316 4.340 0.001 0.000 0.212 248 L C 3.026 180.000 176.870 0.174 0.000 1.103 248 L CA 1.082 56.028 54.840 0.176 0.000 0.769 248 L CB -0.546 41.528 42.059 0.025 0.000 0.908 248 L HN 0.697 nan 8.230 nan 0.000 0.438 249 G N 0.002 108.914 108.800 0.187 0.000 2.433 249 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 249 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 249 G C 1.748 176.768 174.900 0.200 0.000 1.186 249 G CA 0.820 46.029 45.100 0.182 0.000 0.779 249 G HN 0.462 nan 8.290 nan 0.000 0.543 250 A N 0.343 123.328 122.820 0.276 0.000 2.014 250 A HA 0.085 4.406 4.320 0.001 0.000 0.218 250 A C 2.286 180.102 177.584 0.386 0.000 1.163 250 A CA 1.661 53.894 52.037 0.327 0.000 0.652 250 A CB -0.391 18.803 19.000 0.324 0.000 0.808 250 A HN 0.382 nan 8.150 nan 0.000 0.449 251 R N -0.242 120.528 120.500 0.450 0.000 2.096 251 R HA -0.205 4.136 4.340 0.001 0.000 0.235 251 R C 1.736 178.142 176.300 0.177 0.000 1.127 251 R CA 2.025 58.289 56.100 0.274 0.000 0.968 251 R CB -0.324 30.134 30.300 0.264 0.000 0.861 251 R HN 0.499 nan 8.270 nan 0.000 0.440 252 D N -0.945 119.566 120.400 0.184 0.000 2.137 252 D HA -0.103 4.538 4.640 0.001 0.000 0.202 252 D C 1.796 178.147 176.300 0.086 0.000 0.970 252 D CA 1.860 55.938 54.000 0.131 0.000 0.837 252 D CB 0.059 40.925 40.800 0.110 0.000 0.981 252 D HN 0.393 nan 8.370 nan 0.000 0.475 253 T N -1.408 113.220 114.554 0.124 0.000 2.821 253 T HA -0.107 4.244 4.350 0.001 0.000 0.267 253 T C 2.247 177.079 174.700 0.221 0.000 1.046 253 T CA 0.771 62.946 62.100 0.124 0.000 1.139 253 T CB -0.591 68.344 68.868 0.111 0.000 0.871 253 T HN 0.134 nan 8.240 nan 0.000 0.454 254 L N 1.254 122.595 121.223 0.196 0.000 2.056 254 L HA -0.004 4.337 4.340 0.001 0.000 0.207 254 L C 3.086 179.923 176.870 -0.056 0.000 1.078 254 L CA 1.637 56.491 54.840 0.023 0.000 0.749 254 L CB -0.427 41.590 42.059 -0.070 0.000 0.901 254 L HN 0.338 nan 8.230 nan 0.000 0.433 255 R N 0.217 120.628 120.500 -0.148 0.000 2.092 255 R HA -0.167 4.174 4.340 0.001 0.000 0.231 255 R C 2.010 178.199 176.300 -0.185 0.000 1.119 255 R CA 1.375 57.276 56.100 -0.332 0.000 0.970 255 R CB -1.156 28.663 30.300 -0.801 0.000 0.864 255 R HN 0.154 nan 8.270 nan 0.000 0.440 256 L N 1.119 122.304 121.223 -0.063 0.000 2.093 256 L HA 0.022 4.363 4.340 0.001 0.000 0.208 256 L C 2.202 179.096 176.870 0.040 0.000 1.085 256 L CA 1.883 56.718 54.840 -0.007 0.000 0.755 256 L CB -0.616 41.412 42.059 -0.052 0.000 0.904 256 L HN 0.445 nan 8.230 nan 0.000 0.435 257 E N -0.909 119.308 120.200 0.029 0.000 2.150 257 E HA -0.172 4.179 4.350 0.001 0.000 0.193 257 E C 2.032 178.707 176.600 0.125 0.000 0.985 257 E CA 0.895 57.376 56.400 0.136 0.000 0.814 257 E CB -0.044 29.785 29.700 0.215 0.000 0.752 257 E HN 0.600 nan 8.360 nan 0.000 0.466 258 A N -0.233 122.533 122.820 -0.091 0.000 2.067 258 A HA 0.125 4.446 4.320 0.001 0.000 0.217 258 A C 1.833 179.089 177.584 -0.546 0.000 1.156 258 A CA 1.232 53.024 52.037 -0.408 0.000 0.683 258 A CB -0.255 18.297 19.000 -0.747 0.000 0.808 258 A HN 0.450 nan 8.150 nan 0.000 0.455 259 G N -2.953 105.697 108.800 -0.251 0.000 2.159 259 G HA2 -0.217 3.744 3.960 0.001 0.000 0.227 259 G HA3 -0.217 3.744 3.960 0.001 0.000 0.227 259 G C -0.095 174.917 174.900 0.188 0.000 0.986 259 G CA 0.061 45.162 45.100 0.001 0.000 0.651 259 G HN 0.345 nan 8.290 nan 0.000 0.523 260 Y N 2.233 122.603 120.300 0.117 0.000 2.397 260 Y HA 0.472 5.023 4.550 0.001 0.000 0.335 260 Y C 1.656 177.672 175.900 0.194 0.000 1.213 260 Y CA -0.289 57.896 58.100 0.142 0.000 1.391 260 Y CB 0.214 38.707 38.460 0.056 0.000 1.293 260 Y HN 0.293 nan 8.280 nan 0.000 0.557 261 T N 0.797 115.609 114.554 0.430 0.000 2.868 261 T HA 0.484 4.835 4.350 0.001 0.000 0.292 261 T C -0.736 174.188 174.700 0.373 0.000 1.028 261 T CA -0.766 61.522 62.100 0.315 0.000 1.059 261 T CB 1.130 70.158 68.868 0.267 0.000 0.991 261 T HN 0.448 nan 8.240 nan 0.000 0.531 262 L N 1.918 123.307 121.223 0.276 0.000 2.376 262 L HA 0.483 4.823 4.340 0.001 0.000 0.275 262 L C -1.075 175.913 176.870 0.195 0.000 0.987 262 L CA -1.237 53.779 54.840 0.293 0.000 0.828 262 L CB 1.419 43.638 42.059 0.268 0.000 1.249 262 L HN 0.788 nan 8.230 nan 0.000 0.409 263 Y N 5.354 125.714 120.300 0.099 0.000 2.526 263 Y HA 0.444 4.995 4.550 0.001 0.000 0.330 263 Y C 1.320 177.239 175.900 0.031 0.000 1.156 263 Y CA 1.542 59.666 58.100 0.040 0.000 1.419 263 Y CB 0.978 39.445 38.460 0.012 0.000 1.250 263 Y HN 0.907 nan 8.280 nan 0.000 0.540 264 G N 3.559 111.996 108.800 -0.605 0.000 2.259 264 G HA2 -0.316 3.645 3.960 0.001 0.000 0.217 264 G HA3 -0.316 3.645 3.960 0.001 0.000 0.217 264 G C 0.698 175.470 174.900 -0.213 0.000 1.001 264 G CA 0.490 45.377 45.100 -0.354 0.000 0.627 264 G HN 0.598 nan 8.290 nan 0.000 0.501 265 N N 0.150 118.761 118.700 -0.148 0.000 2.804 265 N HA 0.281 5.022 4.740 0.001 0.000 0.233 265 N C 1.743 177.178 175.510 -0.125 0.000 1.020 265 N CA 1.279 54.279 53.050 -0.082 0.000 1.164 265 N CB -0.170 38.321 38.487 0.007 0.000 1.571 265 N HN 0.214 nan 8.380 nan 0.000 0.551 266 E N -0.034 120.113 120.200 -0.088 0.000 2.060 266 E HA 0.065 4.416 4.350 0.001 0.000 0.189 266 E C 0.144 176.622 176.600 -0.202 0.000 0.974 266 E CA 0.833 57.162 56.400 -0.119 0.000 0.808 266 E CB -0.211 29.482 29.700 -0.012 0.000 0.768 266 E HN 0.466 nan 8.360 nan 0.000 0.453 267 T N -0.247 114.217 114.554 -0.150 0.000 2.902 267 T HA 0.677 5.028 4.350 0.001 0.000 0.283 267 T C -0.269 174.145 174.700 -0.476 0.000 1.009 267 T CA -0.958 61.053 62.100 -0.149 0.000 1.051 267 T CB 1.834 70.774 68.868 0.120 0.000 0.999 267 T HN 0.147 nan 8.240 nan 0.000 0.474 268 K N 0.614 120.798 120.400 -0.361 0.000 2.999 268 K HA 0.341 4.662 4.320 0.001 0.000 0.295 268 K C -1.959 174.563 176.600 -0.129 0.000 1.082 268 K CA -1.134 54.863 56.287 -0.484 0.000 0.816 268 K CB 0.977 33.211 32.500 -0.445 0.000 1.492 268 K HN 0.790 nan 8.250 nan 0.000 0.362 269 E N 1.545 121.704 120.200 -0.069 0.000 2.185 269 E HA 0.307 4.658 4.350 0.001 0.000 0.261 269 E C -0.191 176.377 176.600 -0.052 0.000 0.879 269 E CA -0.967 55.408 56.400 -0.041 0.000 0.756 269 E CB 1.525 31.203 29.700 -0.037 0.000 1.152 269 E HN 0.579 nan 8.360 nan 0.000 0.416 270 L N 1.507 122.705 121.223 -0.041 0.000 2.446 270 L HA 0.004 4.344 4.340 0.001 0.000 0.219 270 L C 0.338 177.199 176.870 -0.015 0.000 1.116 270 L CA -0.204 54.619 54.840 -0.028 0.000 0.844 270 L CB -0.186 41.866 42.059 -0.011 0.000 0.970 270 L HN 0.647 nan 8.230 nan 0.000 0.457 271 Q N 1.151 120.943 119.800 -0.015 0.000 2.439 271 Q HA -0.180 4.161 4.340 0.001 0.000 0.325 271 Q C -0.173 175.829 176.000 0.003 0.000 1.372 271 Q CA 0.737 56.535 55.803 -0.007 0.000 0.909 271 Q CB -1.969 26.762 28.738 -0.011 0.000 1.167 271 Q HN 0.468 nan 8.270 nan 0.000 0.418 272 L N 0.205 121.434 121.223 0.009 0.000 2.529 272 L HA 0.007 4.348 4.340 0.001 0.000 0.287 272 L C 1.337 178.216 176.870 0.015 0.000 1.241 272 L CA 0.283 55.132 54.840 0.016 0.000 0.857 272 L CB 0.116 42.190 42.059 0.024 0.000 1.113 272 L HN 0.237 nan 8.230 nan 0.000 0.504 273 L N 1.873 123.105 121.223 0.014 0.000 2.439 273 L HA 0.205 4.546 4.340 0.001 0.000 0.259 273 L C 1.042 177.921 176.870 0.014 0.000 1.129 273 L CA -0.413 54.434 54.840 0.013 0.000 0.803 273 L CB 1.206 43.272 42.059 0.011 0.000 1.161 273 L HN 0.783 nan 8.230 nan 0.000 0.462 274 S N -0.307 115.401 115.700 0.013 0.000 3.614 274 S HA -0.185 4.286 4.470 0.001 0.000 0.360 274 S C -0.087 174.521 174.600 0.014 0.000 1.023 274 S CA 1.179 59.387 58.200 0.012 0.000 1.114 274 S CB -1.324 61.883 63.200 0.011 0.000 0.907 274 S HN 0.906 nan 8.310 nan 0.000 0.470 275 T N -0.358 114.205 114.554 0.016 0.000 2.802 275 T HA 0.504 4.854 4.350 0.001 0.000 0.311 275 T C -0.470 174.241 174.700 0.019 0.000 1.405 275 T CA -0.073 62.037 62.100 0.017 0.000 1.016 275 T CB 1.399 70.279 68.868 0.021 0.000 1.352 275 T HN 0.100 nan 8.240 nan 0.000 0.498 276 D N 1.469 121.880 120.400 0.019 0.000 2.349 276 D HA 0.211 4.852 4.640 0.001 0.000 0.214 276 D C 0.461 176.775 176.300 0.024 0.000 1.063 276 D CA 0.182 54.193 54.000 0.019 0.000 0.847 276 D CB 0.129 40.938 40.800 0.015 0.000 0.933 276 D HN 0.530 nan 8.370 nan 0.000 0.513 277 I N 0.928 121.516 120.570 0.028 0.000 2.468 277 I HA 0.223 4.394 4.170 0.001 0.000 0.285 277 I C -0.576 175.564 176.117 0.039 0.000 1.039 277 I CA -0.946 60.376 61.300 0.037 0.000 1.074 277 I CB 1.966 39.991 38.000 0.043 0.000 1.228 277 I HN -0.260 nan 8.210 nan 0.000 0.436 278 D N 5.327 125.749 120.400 0.037 0.000 2.432 278 D HA 0.423 5.063 4.640 0.001 0.000 0.258 278 D C -0.537 175.791 176.300 0.046 0.000 1.146 278 D CA 0.018 54.037 54.000 0.033 0.000 1.015 278 D CB 1.251 42.060 40.800 0.016 0.000 1.107 278 D HN 0.461 nan 8.370 nan 0.000 0.529 279 E N -0.326 119.900 120.200 0.044 0.000 2.312 279 E HA 0.456 4.807 4.350 0.001 0.000 0.267 279 E C -1.026 175.573 176.600 -0.001 0.000 0.894 279 E CA -1.082 55.353 56.400 0.059 0.000 0.773 279 E CB 2.360 32.133 29.700 0.122 0.000 1.241 279 E HN 0.103 nan 8.360 nan 0.000 0.432 280 V N 1.997 121.884 119.914 -0.045 0.000 2.439 280 V HA 0.216 4.336 4.120 0.001 0.000 0.282 280 V C 0.560 176.661 176.094 0.013 0.000 1.039 280 V CA -0.412 61.865 62.300 -0.038 0.000 0.913 280 V CB 1.149 32.841 31.823 -0.217 0.000 0.983 280 V HN 0.847 nan 8.190 nan 0.000 0.460 281 T N 2.924 117.517 114.554 0.066 0.000 2.881 281 T HA 0.376 4.727 4.350 0.001 0.000 0.278 281 T C -1.880 172.861 174.700 0.068 0.000 0.982 281 T CA -1.927 60.213 62.100 0.067 0.000 0.989 281 T CB 1.656 70.580 68.868 0.095 0.000 1.058 281 T HN 0.394 nan 8.240 nan 0.000 0.529 282 P HA 0.065 nan 4.420 nan 0.000 0.218 282 P C 1.535 178.887 177.300 0.087 0.000 1.149 282 P CA 0.805 63.922 63.100 0.028 0.000 0.817 282 P CB -0.125 31.544 31.700 -0.050 0.000 0.785 283 L N -1.117 120.183 121.223 0.128 0.000 2.291 283 L HA -0.110 4.230 4.340 0.001 0.000 0.214 283 L C 2.198 179.166 176.870 0.163 0.000 1.120 283 L CA 1.273 56.210 54.840 0.161 0.000 0.799 283 L CB -0.790 41.377 42.059 0.180 0.000 0.925 283 L HN 0.055 nan 8.230 nan 0.000 0.446 284 Q N -0.352 119.554 119.800 0.176 0.000 2.402 284 Q HA 0.101 4.442 4.340 0.001 0.000 0.206 284 Q C 1.807 177.958 176.000 0.251 0.000 0.919 284 Q CA 0.748 56.700 55.803 0.248 0.000 0.923 284 Q CB 0.303 29.244 28.738 0.339 0.000 1.048 284 Q HN 0.470 nan 8.270 nan 0.000 0.515 285 A N 0.683 123.605 122.820 0.171 0.000 2.430 285 A HA 0.104 4.425 4.320 0.001 0.000 0.243 285 A C 0.363 178.060 177.584 0.189 0.000 1.254 285 A CA -0.181 51.949 52.037 0.156 0.000 0.914 285 A CB 0.176 19.239 19.000 0.104 0.000 0.998 285 A HN 0.335 nan 8.150 nan 0.000 0.515 286 N N -0.737 118.077 118.700 0.190 0.000 2.740 286 N HA -0.138 4.603 4.740 0.001 0.000 0.248 286 N C -0.101 175.563 175.510 0.256 0.000 1.062 286 N CA 0.840 54.021 53.050 0.218 0.000 0.704 286 N CB -1.779 36.849 38.487 0.235 0.000 0.968 286 N HN 0.495 nan 8.380 nan 0.000 0.547 287 L N -0.434 120.860 121.223 0.119 0.000 3.066 287 L HA 0.222 4.563 4.340 0.001 0.000 0.265 287 L C 1.627 178.290 176.870 -0.344 0.000 1.232 287 L CA -0.237 54.512 54.840 -0.152 0.000 1.031 287 L CB 0.300 42.303 42.059 -0.094 0.000 1.379 287 L HN 0.245 nan 8.230 nan 0.000 0.563 288 E N 1.446 121.623 120.200 -0.037 0.000 2.265 288 E HA -0.226 4.125 4.350 0.001 0.000 0.196 288 E C 1.971 178.562 176.600 -0.015 0.000 0.996 288 E CA 1.400 57.814 56.400 0.024 0.000 0.832 288 E CB 0.053 29.895 29.700 0.237 0.000 0.756 288 E HN 0.631 nan 8.360 nan 0.000 0.491 289 F N -0.595 119.425 119.950 0.117 0.000 2.333 289 F HA 0.053 4.581 4.527 0.001 0.000 0.300 289 F C 1.719 177.567 175.800 0.081 0.000 1.083 289 F CA 0.696 58.758 58.000 0.103 0.000 1.395 289 F CB -0.528 38.528 39.000 0.093 0.000 1.056 289 F HN -0.015 nan 8.300 nan 0.000 0.529 290 A N 0.728 123.220 122.820 -0.547 0.000 2.278 290 A HA 0.355 4.676 4.320 0.001 0.000 0.212 290 A C 0.679 178.064 177.584 -0.331 0.000 1.213 290 A CA -0.190 51.660 52.037 -0.312 0.000 0.840 290 A CB -0.927 17.847 19.000 -0.377 0.000 0.866 290 A HN 0.408 nan 8.150 nan 0.000 0.489 291 I N 0.018 120.370 120.570 -0.365 0.000 2.339 291 I HA 0.199 4.370 4.170 0.001 0.000 0.290 291 I C -0.673 175.193 176.117 -0.419 0.000 0.994 291 I CA -0.815 60.123 61.300 -0.604 0.000 1.191 291 I CB 1.255 38.660 38.000 -0.992 0.000 1.343 291 I HN 0.271 nan 8.210 nan 0.000 0.458 292 Y N 6.549 126.560 120.300 -0.481 0.000 2.594 292 Y HA 0.216 4.766 4.550 0.001 0.000 0.342 292 Y C 0.077 175.922 175.900 -0.091 0.000 1.010 292 Y CA -1.565 56.416 58.100 -0.198 0.000 1.270 292 Y CB 0.382 38.758 38.460 -0.141 0.000 1.125 292 Y HN 0.590 nan 8.280 nan 0.000 0.513 293 W N 2.312 123.584 121.300 -0.047 0.000 2.465 293 W HA -0.104 4.557 4.660 0.001 0.000 0.268 293 W C 1.334 177.719 176.519 -0.222 0.000 1.242 293 W CA 0.662 57.985 57.345 -0.037 0.000 1.248 293 W CB 0.308 29.776 29.460 0.014 0.000 1.118 293 W HN 0.474 nan 8.180 nan 0.000 0.587 294 D N 0.399 120.574 120.400 -0.374 0.000 2.348 294 D HA -0.048 4.593 4.640 0.001 0.000 0.216 294 D C 0.840 176.948 176.300 -0.320 0.000 0.970 294 D CA 0.913 54.705 54.000 -0.346 0.000 0.889 294 D CB -0.189 40.426 40.800 -0.308 0.000 0.912 294 D HN 0.333 nan 8.370 nan 0.000 0.524 295 K N 0.212 120.360 120.400 -0.419 0.000 2.210 295 K HA 0.423 4.743 4.320 0.001 0.000 0.236 295 K C -0.489 176.137 176.600 0.042 0.000 1.016 295 K CA -0.872 55.358 56.287 -0.094 0.000 0.913 295 K CB 1.464 33.978 32.500 0.023 0.000 1.141 295 K HN -0.368 nan 8.250 nan 0.000 0.462 296 D N -0.122 120.325 120.400 0.079 0.000 2.229 296 D HA 0.502 5.143 4.640 0.001 0.000 0.249 296 D C -1.318 174.907 176.300 -0.124 0.000 1.027 296 D CA -0.403 53.574 54.000 -0.038 0.000 0.923 296 D CB 0.705 41.573 40.800 0.113 0.000 1.174 296 D HN 0.491 nan 8.370 nan 0.000 0.443 297 F N -0.202 119.451 119.950 -0.494 0.000 2.719 297 F HA 0.444 4.972 4.527 0.001 0.000 0.309 297 F C -0.917 174.486 175.800 -0.660 0.000 1.138 297 F CA -1.335 56.168 58.000 -0.829 0.000 0.943 297 F CB 0.379 39.108 39.000 -0.451 0.000 1.304 297 F HN 0.133 nan 8.300 nan 0.000 0.445 298 I N 2.463 122.773 120.570 -0.433 0.000 2.741 298 I HA 0.309 4.479 4.170 0.001 0.000 0.288 298 I C 1.250 177.375 176.117 0.013 0.000 1.192 298 I CA 1.598 62.819 61.300 -0.133 0.000 1.426 298 I CB 0.167 38.218 38.000 0.085 0.000 1.367 298 I HN 1.141 nan 8.210 nan 0.000 0.563 299 G N 4.894 113.662 108.800 -0.054 0.000 2.213 299 G HA2 -0.316 3.645 3.960 0.001 0.000 0.236 299 G HA3 -0.316 3.645 3.960 0.001 0.000 0.236 299 G C 1.161 175.997 174.900 -0.105 0.000 0.991 299 G CA 0.368 45.460 45.100 -0.013 0.000 0.629 299 G HN 0.685 nan 8.290 nan 0.000 0.517 300 K N 0.471 120.593 120.400 -0.463 0.000 2.074 300 K HA -0.171 4.150 4.320 0.001 0.000 0.209 300 K C 1.936 178.434 176.600 -0.170 0.000 1.048 300 K CA 2.052 57.971 56.287 -0.614 0.000 0.926 300 K CB -0.230 31.505 32.500 -1.275 0.000 0.713 300 K HN 0.332 nan 8.250 nan 0.000 0.444 301 D N 0.232 120.544 120.400 -0.147 0.000 2.123 301 D HA -0.155 4.485 4.640 0.001 0.000 0.196 301 D C 1.767 178.065 176.300 -0.004 0.000 0.992 301 D CA 1.435 55.402 54.000 -0.056 0.000 0.833 301 D CB -0.286 40.484 40.800 -0.051 0.000 0.954 301 D HN 0.388 nan 8.370 nan 0.000 0.455 302 A N 0.558 123.381 122.820 0.005 0.000 1.933 302 A HA -0.124 4.196 4.320 0.001 0.000 0.218 302 A C 2.361 179.988 177.584 0.071 0.000 1.175 302 A CA 0.916 52.974 52.037 0.034 0.000 0.628 302 A CB -0.687 18.335 19.000 0.036 0.000 0.814 302 A HN 0.226 nan 8.150 nan 0.000 0.444 303 L N -0.772 120.520 121.223 0.116 0.000 2.093 303 L HA -0.141 4.200 4.340 0.001 0.000 0.208 303 L C 2.511 179.492 176.870 0.185 0.000 1.085 303 L CA 0.890 55.858 54.840 0.213 0.000 0.755 303 L CB -0.638 41.648 42.059 0.379 0.000 0.904 303 L HN 0.365 nan 8.230 nan 0.000 0.435 304 L N -0.180 121.122 121.223 0.131 0.000 2.046 304 L HA -0.203 4.137 4.340 0.001 0.000 0.208 304 L C 2.615 179.486 176.870 0.002 0.000 1.077 304 L CA 1.390 56.242 54.840 0.020 0.000 0.747 304 L CB -0.456 41.597 42.059 -0.009 0.000 0.896 304 L HN 0.230 nan 8.230 nan 0.000 0.432 305 K N -0.309 120.102 120.400 0.018 0.000 2.148 305 K HA -0.215 4.105 4.320 0.001 0.000 0.204 305 K C 2.132 178.744 176.600 0.020 0.000 1.050 305 K CA 1.064 57.358 56.287 0.011 0.000 0.942 305 K CB -0.079 32.429 32.500 0.013 0.000 0.724 305 K HN 0.294 nan 8.250 nan 0.000 0.446 306 Q N 1.315 121.141 119.800 0.043 0.000 2.167 306 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 306 Q C 1.580 177.603 176.000 0.039 0.000 0.970 306 Q CA 1.373 57.206 55.803 0.051 0.000 0.855 306 Q CB 0.238 29.025 28.738 0.082 0.000 0.911 306 Q HN 0.178 nan 8.270 nan 0.000 0.438 307 K N 0.129 120.545 120.400 0.028 0.000 2.097 307 K HA -0.143 4.177 4.320 0.001 0.000 0.205 307 K C 1.882 178.474 176.600 -0.014 0.000 1.050 307 K CA 1.319 57.606 56.287 0.000 0.000 0.938 307 K CB 0.064 32.535 32.500 -0.049 0.000 0.718 307 K HN 0.309 nan 8.250 nan 0.000 0.442 308 E N 0.454 120.644 120.200 -0.017 0.000 2.077 308 E HA -0.156 4.195 4.350 0.001 0.000 0.193 308 E C 1.942 178.536 176.600 -0.010 0.000 0.989 308 E CA 1.118 57.507 56.400 -0.019 0.000 0.800 308 E CB 0.104 29.793 29.700 -0.019 0.000 0.746 308 E HN 0.233 nan 8.360 nan 0.000 0.452 309 R N -0.417 120.083 120.500 -0.001 0.000 2.223 309 R HA 0.189 4.530 4.340 0.001 0.000 0.198 309 R C 0.458 176.761 176.300 0.004 0.000 0.984 309 R CA 0.457 56.558 56.100 0.002 0.000 1.018 309 R CB 0.854 31.158 30.300 0.007 0.000 0.945 309 R HN 0.117 nan 8.270 nan 0.000 0.479 310 G N 0.338 109.144 108.800 0.010 0.000 2.784 310 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 310 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 310 G C 0.329 175.244 174.900 0.025 0.000 1.156 310 G CA -0.400 44.708 45.100 0.013 0.000 0.757 310 G HN 0.100 nan 8.290 nan 0.000 0.642 311 V N 0.882 120.817 119.914 0.035 0.000 2.970 311 V HA 0.394 4.515 4.120 0.001 0.000 0.260 311 V C 2.586 178.695 176.094 0.024 0.000 1.100 311 V CA 2.478 64.809 62.300 0.052 0.000 1.122 311 V CB -0.750 31.121 31.823 0.081 0.000 0.721 311 V HN 3.059 nan 8.190 nan 0.000 0.483 312 G N 0.910 109.707 108.800 -0.004 0.000 3.548 312 G HA2 -0.325 3.636 3.960 0.001 0.000 0.224 312 G HA3 -0.325 3.636 3.960 0.001 0.000 0.224 312 G C 0.512 175.353 174.900 -0.100 0.000 1.351 312 G CA 0.590 45.666 45.100 -0.039 0.000 0.905 312 G HN 0.712 nan 8.290 nan 0.000 0.561 313 R N 0.305 120.705 120.500 -0.166 0.000 2.750 313 R HA 0.739 5.080 4.340 0.001 0.000 0.281 313 R C -0.608 175.555 176.300 -0.228 0.000 0.972 313 R CA -0.744 55.116 56.100 -0.400 0.000 0.912 313 R CB 2.020 31.720 30.300 -1.000 0.000 1.187 313 R HN 0.321 nan 8.270 nan 0.000 0.464 314 K N 1.494 121.806 120.400 -0.147 0.000 2.509 314 K HA 0.440 4.761 4.320 0.001 0.000 0.266 314 K C -0.859 175.921 176.600 0.299 0.000 0.987 314 K CA -0.867 55.528 56.287 0.180 0.000 0.868 314 K CB 2.088 34.669 32.500 0.135 0.000 1.421 314 K HN 0.237 nan 8.250 nan 0.000 0.444 315 L N 1.359 122.800 121.223 0.362 0.000 2.417 315 L HA 0.489 4.829 4.340 0.001 0.000 0.268 315 L C -0.269 176.716 176.870 0.192 0.000 1.158 315 L CA -0.608 54.403 54.840 0.285 0.000 0.819 315 L CB 1.139 43.304 42.059 0.177 0.000 1.112 315 L HN 0.270 nan 8.230 nan 0.000 0.458 316 V N 1.326 121.333 119.914 0.154 0.000 2.888 316 V HA 0.400 4.520 4.120 0.001 0.000 0.309 316 V C -1.127 175.066 176.094 0.165 0.000 1.114 316 V CA -0.493 61.922 62.300 0.191 0.000 0.940 316 V CB 2.222 34.169 31.823 0.207 0.000 1.021 316 V HN 0.724 nan 8.190 nan 0.000 0.426 317 H N 5.975 125.157 119.070 0.187 0.000 2.467 317 H HA 0.749 5.306 4.556 0.001 0.000 0.331 317 H C -0.508 174.997 175.328 0.295 0.000 1.120 317 H CA 0.082 56.236 56.048 0.178 0.000 1.270 317 H CB 1.365 31.051 29.762 -0.127 0.000 1.466 317 H HN 0.662 nan 8.280 nan 0.000 0.504 318 F N -0.661 119.534 119.950 0.409 0.000 2.631 318 F HA 0.606 5.133 4.527 0.001 0.000 0.308 318 F C -1.504 174.538 175.800 0.402 0.000 1.097 318 F CA -1.356 56.834 58.000 0.317 0.000 0.952 318 F CB 1.591 40.699 39.000 0.180 0.000 1.307 318 F HN 0.457 nan 8.300 nan 0.000 0.450 319 K N 2.731 123.377 120.400 0.410 0.000 2.422 319 K HA 0.613 4.934 4.320 0.001 0.000 0.251 319 K C -1.100 175.654 176.600 0.257 0.000 0.933 319 K CA -0.986 55.429 56.287 0.212 0.000 0.798 319 K CB 2.021 34.665 32.500 0.238 0.000 1.238 319 K HN 0.610 nan 8.250 nan 0.000 0.428 320 M N 3.480 123.185 119.600 0.175 0.000 2.245 320 M HA 0.150 4.630 4.480 0.001 0.000 0.344 320 M C 0.894 177.260 176.300 0.110 0.000 1.170 320 M CA 0.079 55.479 55.300 0.167 0.000 1.135 320 M CB 0.019 32.692 32.600 0.122 0.000 1.574 320 M HN 0.805 nan 8.290 nan 0.000 0.452 321 I N -0.159 120.470 120.570 0.099 0.000 2.947 321 I HA -0.007 4.164 4.170 0.001 0.000 0.263 321 I C 0.615 176.763 176.117 0.052 0.000 1.130 321 I CA 0.288 61.631 61.300 0.071 0.000 1.448 321 I CB 0.174 38.214 38.000 0.066 0.000 1.222 321 I HN 0.528 nan 8.210 nan 0.000 0.453 322 D N 1.804 122.236 120.400 0.054 0.000 2.383 322 D HA 0.196 4.837 4.640 0.001 0.000 0.248 322 D C 0.135 176.460 176.300 0.041 0.000 1.170 322 D CA -0.094 53.930 54.000 0.040 0.000 0.977 322 D CB 0.785 41.606 40.800 0.034 0.000 1.120 322 D HN -0.035 nan 8.370 nan 0.000 0.481 323 K N -0.106 120.312 120.400 0.029 0.000 2.156 323 K HA 0.476 4.797 4.320 0.001 0.000 0.242 323 K C 0.467 177.091 176.600 0.040 0.000 1.033 323 K CA -0.317 55.986 56.287 0.026 0.000 0.878 323 K CB 0.234 32.743 32.500 0.016 0.000 1.057 323 K HN 0.674 nan 8.250 nan 0.000 0.505 324 G N 0.251 109.074 108.800 0.039 0.000 2.674 324 G HA2 -0.103 3.858 3.960 0.001 0.000 0.686 324 G HA3 -0.103 3.858 3.960 0.001 0.000 0.686 324 G C -0.946 174.000 174.900 0.077 0.000 1.195 324 G CA -1.050 44.089 45.100 0.064 0.000 0.776 324 G HN 0.438 nan 8.290 nan 0.000 0.654 325 I N 3.462 124.090 120.570 0.097 0.000 2.355 325 I HA 0.348 4.519 4.170 0.001 0.000 0.288 325 I C -1.714 174.488 176.117 0.142 0.000 0.999 325 I CA -2.148 59.199 61.300 0.077 0.000 1.163 325 I CB 2.235 40.250 38.000 0.026 0.000 1.316 325 I HN 0.335 nan 8.210 nan 0.000 0.454 326 P HA 0.268 nan 4.420 nan 0.000 0.271 326 P C -0.878 176.314 177.300 -0.181 0.000 1.218 326 P CA -0.350 62.839 63.100 0.149 0.000 0.780 326 P CB 1.171 33.088 31.700 0.363 0.000 0.901 327 R N 0.695 120.768 120.500 -0.711 0.000 2.774 327 R HA 0.289 4.630 4.340 0.001 0.000 0.272 327 R C -0.153 175.789 176.300 -0.595 0.000 1.000 327 R CA -1.146 54.546 56.100 -0.680 0.000 0.906 327 R CB 0.960 30.785 30.300 -0.791 0.000 1.227 327 R HN 0.596 nan 8.270 nan 0.000 0.468 328 E N 0.279 120.322 120.200 -0.262 0.000 2.608 328 E HA 0.059 4.410 4.350 0.001 0.000 0.259 328 E C 0.558 177.121 176.600 -0.063 0.000 0.951 328 E CA 1.598 57.934 56.400 -0.107 0.000 0.945 328 E CB 0.132 29.808 29.700 -0.039 0.000 0.916 328 E HN 0.739 nan 8.360 nan 0.000 0.477 329 G N 3.508 112.330 108.800 0.037 0.000 2.258 329 G HA2 -0.279 3.682 3.960 0.001 0.000 0.233 329 G HA3 -0.279 3.682 3.960 0.001 0.000 0.233 329 G C -0.337 174.713 174.900 0.249 0.000 1.006 329 G CA 0.108 45.283 45.100 0.125 0.000 0.620 329 G HN 0.527 nan 8.290 nan 0.000 0.511 330 Y N 2.375 122.705 120.300 0.049 0.000 2.610 330 Y HA 0.408 4.958 4.550 0.001 0.000 0.332 330 Y C 1.272 177.179 175.900 0.012 0.000 1.201 330 Y CA -0.725 57.402 58.100 0.045 0.000 1.465 330 Y CB 0.504 39.001 38.460 0.061 0.000 1.283 330 Y HN 0.020 nan 8.280 nan 0.000 0.563 331 K N 2.511 122.996 120.400 0.142 0.000 2.270 331 K HA 0.373 4.694 4.320 0.001 0.000 0.276 331 K C -0.663 175.904 176.600 -0.055 0.000 1.023 331 K CA -0.457 55.821 56.287 -0.015 0.000 0.955 331 K CB 1.226 33.703 32.500 -0.039 0.000 0.975 331 K HN 0.335 nan 8.250 nan 0.000 0.471 332 V N 3.932 123.682 119.914 -0.274 0.000 2.495 332 V HA 0.385 4.506 4.120 0.001 0.000 0.298 332 V C -0.944 174.880 176.094 -0.450 0.000 1.031 332 V CA -0.862 61.287 62.300 -0.251 0.000 0.871 332 V CB 0.904 32.561 31.823 -0.277 0.000 0.988 332 V HN 0.546 nan 8.190 nan 0.000 0.432 333 Y N 1.787 121.978 120.300 -0.182 0.000 2.562 333 Y HA 0.897 5.447 4.550 0.001 0.000 0.343 333 Y C 0.245 176.015 175.900 -0.216 0.000 1.025 333 Y CA -0.857 57.131 58.100 -0.187 0.000 1.082 333 Y CB 2.326 40.711 38.460 -0.125 0.000 1.264 333 Y HN 0.805 nan 8.280 nan 0.000 0.478 334 A N 0.856 123.626 122.820 -0.084 0.000 2.577 334 A HA 0.467 4.787 4.320 0.001 0.000 0.297 334 A C -0.512 177.051 177.584 -0.035 0.000 1.060 334 A CA -0.849 51.119 52.037 -0.115 0.000 0.697 334 A CB 0.476 19.287 19.000 -0.316 0.000 1.281 334 A HN 0.977 nan 8.150 nan 0.000 0.402 335 N N 0.495 119.227 118.700 0.054 0.000 2.696 335 N HA -0.234 4.506 4.740 0.001 0.000 0.249 335 N C 0.959 176.507 175.510 0.063 0.000 1.090 335 N CA 1.662 54.764 53.050 0.087 0.000 0.716 335 N CB -0.603 37.988 38.487 0.173 0.000 1.020 335 N HN 2.361 nan 8.380 nan 0.000 0.548 336 G N -0.151 108.676 108.800 0.045 0.000 2.141 336 G HA2 -0.315 3.646 3.960 0.001 0.000 0.242 336 G HA3 -0.315 3.646 3.960 0.001 0.000 0.242 336 G C -0.248 174.693 174.900 0.068 0.000 0.982 336 G CA 0.754 45.879 45.100 0.043 0.000 0.662 336 G HN 0.822 nan 8.290 nan 0.000 0.527 337 E N -1.171 119.073 120.200 0.073 0.000 2.383 337 E HA 0.676 5.026 4.350 0.001 0.000 0.275 337 E C -0.030 176.571 176.600 0.001 0.000 0.918 337 E CA -1.404 55.035 56.400 0.065 0.000 0.764 337 E CB 1.090 30.800 29.700 0.018 0.000 1.252 337 E HN 0.228 nan 8.360 nan 0.000 0.449 338 M N 3.816 123.359 119.600 -0.096 0.000 2.200 338 M HA 0.230 4.711 4.480 0.001 0.000 0.355 338 M C 0.154 176.230 176.300 -0.373 0.000 1.283 338 M CA 0.032 55.025 55.300 -0.512 0.000 1.124 338 M CB 0.429 32.707 32.600 -0.536 0.000 1.625 338 M HN 0.808 nan 8.290 nan 0.000 0.463 339 I N 1.205 121.507 120.570 -0.446 0.000 4.227 339 I HA 0.617 4.787 4.170 0.001 0.000 0.334 339 I C 0.495 176.447 176.117 -0.275 0.000 1.341 339 I CA -0.003 61.070 61.300 -0.379 0.000 1.123 339 I CB 0.414 38.031 38.000 -0.638 0.000 1.097 339 I HN 0.736 nan 8.210 nan 0.000 0.399 340 G N 1.093 109.723 108.800 -0.283 0.000 2.360 340 G HA2 0.303 4.263 3.960 0.001 0.000 0.276 340 G HA3 0.303 4.263 3.960 0.001 0.000 0.276 340 G C -1.999 172.817 174.900 -0.141 0.000 1.256 340 G CA -0.444 44.549 45.100 -0.179 0.000 0.890 340 G HN 0.258 nan 8.290 nan 0.000 0.486 341 E N -0.980 119.203 120.200 -0.028 0.000 2.356 341 E HA 0.575 4.925 4.350 0.001 0.000 0.275 341 E C -0.866 175.785 176.600 0.084 0.000 0.904 341 E CA -0.742 55.671 56.400 0.022 0.000 0.757 341 E CB 2.658 32.389 29.700 0.052 0.000 1.232 341 E HN 0.397 nan 8.360 nan 0.000 0.442 342 V N 2.782 122.756 119.914 0.101 0.000 2.637 342 V HA 0.060 4.181 4.120 0.001 0.000 0.296 342 V C 1.278 177.436 176.094 0.107 0.000 1.046 342 V CA 0.888 63.282 62.300 0.156 0.000 1.066 342 V CB 1.099 33.028 31.823 0.176 0.000 0.968 342 V HN 0.987 nan 8.190 nan 0.000 0.483 343 T N -0.190 114.429 114.554 0.108 0.000 3.034 343 T HA 0.191 4.542 4.350 0.001 0.000 0.248 343 T C 0.609 175.322 174.700 0.022 0.000 1.040 343 T CA 0.112 62.239 62.100 0.044 0.000 1.107 343 T CB 0.364 69.241 68.868 0.015 0.000 0.932 343 T HN 0.502 nan 8.240 nan 0.000 0.474 344 S N -0.458 115.259 115.700 0.029 0.000 2.536 344 S HA 0.728 5.199 4.470 0.001 0.000 0.271 344 S C -0.593 173.978 174.600 -0.048 0.000 1.134 344 S CA -0.677 57.519 58.200 -0.007 0.000 0.897 344 S CB 2.032 65.234 63.200 0.004 0.000 1.094 344 S HN 0.829 nan 8.310 nan 0.000 0.473 345 G N 0.423 109.171 108.800 -0.086 0.000 2.733 345 G HA2 0.733 4.693 3.960 0.001 0.000 0.297 345 G HA3 0.733 4.693 3.960 0.001 0.000 0.297 345 G C -1.212 173.606 174.900 -0.136 0.000 1.422 345 G CA -0.431 44.589 45.100 -0.134 0.000 0.942 345 G HN 0.712 nan 8.290 nan 0.000 0.510 346 T N -0.553 113.897 114.554 -0.173 0.000 2.700 346 T HA 0.469 4.820 4.350 0.001 0.000 0.307 346 T C -1.927 172.667 174.700 -0.176 0.000 1.580 346 T CA -0.442 61.569 62.100 -0.149 0.000 0.992 346 T CB 1.450 70.236 68.868 -0.136 0.000 1.577 346 T HN 1.053 nan 8.240 nan 0.000 0.496 347 L N 2.979 124.109 121.223 -0.155 0.000 2.260 347 L HA 0.690 5.031 4.340 0.001 0.000 0.289 347 L C 0.274 177.012 176.870 -0.221 0.000 1.057 347 L CA 0.106 54.848 54.840 -0.163 0.000 0.811 347 L CB 1.006 42.988 42.059 -0.129 0.000 1.184 347 L HN 0.573 nan 8.230 nan 0.000 0.429 348 S N 6.604 122.155 115.700 -0.248 0.000 2.481 348 S HA 0.287 4.758 4.470 0.001 0.000 0.282 348 S C -1.597 172.815 174.600 -0.314 0.000 1.243 348 S CA -0.864 57.157 58.200 -0.297 0.000 1.078 348 S CB 0.593 63.639 63.200 -0.256 0.000 0.916 348 S HN 0.661 nan 8.310 nan 0.000 0.495 349 P HA -0.043 nan 4.420 nan 0.000 0.220 349 P C 1.186 178.321 177.300 -0.275 0.000 1.148 349 P CA 0.334 63.186 63.100 -0.414 0.000 0.803 349 P CB 0.188 31.520 31.700 -0.614 0.000 0.782 350 L N -1.724 119.335 121.223 -0.273 0.000 2.145 350 L HA 0.037 4.377 4.340 0.001 0.000 0.201 350 L C 1.761 178.569 176.870 -0.103 0.000 1.075 350 L CA 1.789 56.539 54.840 -0.150 0.000 0.773 350 L CB -1.050 40.921 42.059 -0.146 0.000 0.936 350 L HN -0.166 nan 8.230 nan 0.000 0.451 351 L N -0.385 120.780 121.223 -0.096 0.000 2.446 351 L HA 0.163 4.503 4.340 0.001 0.000 0.219 351 L C 0.933 177.767 176.870 -0.060 0.000 1.116 351 L CA 0.653 55.462 54.840 -0.052 0.000 0.844 351 L CB -0.884 41.154 42.059 -0.034 0.000 0.970 351 L HN 0.471 nan 8.230 nan 0.000 0.457 352 N N -0.338 118.305 118.700 -0.095 0.000 2.754 352 N HA -0.168 4.573 4.740 0.001 0.000 0.248 352 N C -0.665 174.804 175.510 -0.068 0.000 1.093 352 N CA 0.924 53.923 53.050 -0.085 0.000 0.699 352 N CB -0.894 37.557 38.487 -0.059 0.000 1.016 352 N HN 0.232 nan 8.380 nan 0.000 0.552 353 V N -3.896 115.968 119.914 -0.084 0.000 3.147 353 V HA 0.955 5.076 4.120 0.001 0.000 0.306 353 V C 0.908 176.938 176.094 -0.107 0.000 1.209 353 V CA -0.542 61.720 62.300 -0.064 0.000 1.023 353 V CB 1.640 33.445 31.823 -0.031 0.000 1.059 353 V HN 0.210 nan 8.190 nan 0.000 0.435 354 G N 1.955 110.709 108.800 -0.076 0.000 2.442 354 G HA2 0.599 4.560 3.960 0.001 0.000 0.249 354 G HA3 0.599 4.560 3.960 0.001 0.000 0.249 354 G C -0.417 174.352 174.900 -0.218 0.000 1.263 354 G CA 0.066 45.098 45.100 -0.113 0.000 0.846 354 G HN 1.597 nan 8.290 nan 0.000 0.555 355 I N -0.571 119.755 120.570 -0.406 0.000 2.969 355 I HA 1.010 5.181 4.170 0.001 0.000 0.307 355 I C 0.146 175.783 176.117 -0.799 0.000 1.149 355 I CA -1.150 59.688 61.300 -0.769 0.000 1.008 355 I CB 2.454 39.661 38.000 -1.321 0.000 1.232 355 I HN 0.874 nan 8.210 nan 0.000 0.435 356 G N 3.066 111.223 108.800 -1.072 0.000 2.430 356 G HA2 0.605 4.566 3.960 0.001 0.000 0.300 356 G HA3 0.605 4.566 3.960 0.001 0.000 0.300 356 G C -1.946 172.603 174.900 -0.585 0.000 1.330 356 G CA -0.806 43.814 45.100 -0.801 0.000 0.813 356 G HN 0.679 nan 8.290 nan 0.000 0.487 357 I N 0.257 120.746 120.570 -0.135 0.000 2.608 357 I HA 0.717 4.888 4.170 0.001 0.000 0.295 357 I C 0.161 176.459 176.117 0.301 0.000 1.049 357 I CA -0.953 60.368 61.300 0.037 0.000 1.063 357 I CB 2.262 40.194 38.000 -0.115 0.000 1.248 357 I HN 0.840 nan 8.210 nan 0.000 0.424 358 A N 4.427 127.445 122.820 0.331 0.000 2.469 358 A HA 0.754 5.075 4.320 0.001 0.000 0.299 358 A C -1.669 176.073 177.584 0.263 0.000 1.098 358 A CA -0.387 51.812 52.037 0.271 0.000 0.737 358 A CB 1.553 20.655 19.000 0.171 0.000 1.312 358 A HN 0.499 nan 8.150 nan 0.000 0.414 359 F N 2.528 122.499 119.950 0.036 0.000 2.332 359 F HA 0.554 5.082 4.527 0.001 0.000 0.368 359 F C 0.030 175.835 175.800 0.007 0.000 1.110 359 F CA -0.936 57.079 58.000 0.025 0.000 1.087 359 F CB 1.167 40.176 39.000 0.015 0.000 1.235 359 F HN 0.629 nan 8.300 nan 0.000 0.470 360 V N 2.255 122.104 119.914 -0.107 0.000 3.158 360 V HA 0.577 4.698 4.120 0.001 0.000 0.311 360 V C -0.436 175.554 176.094 -0.174 0.000 1.181 360 V CA -1.571 60.638 62.300 -0.151 0.000 1.054 360 V CB 1.542 33.335 31.823 -0.051 0.000 1.085 360 V HN 0.501 nan 8.190 nan 0.000 0.446 361 K N 1.556 121.913 120.400 -0.072 0.000 2.491 361 K HA 0.012 4.333 4.320 0.001 0.000 0.279 361 K C 1.482 178.119 176.600 0.062 0.000 1.026 361 K CA 0.921 57.212 56.287 0.007 0.000 1.070 361 K CB 0.664 33.257 32.500 0.155 0.000 0.887 361 K HN 0.946 nan 8.250 nan 0.000 0.481 362 E N 3.473 123.667 120.200 -0.011 0.000 2.187 362 E HA -0.293 4.057 4.350 0.001 0.000 0.199 362 E C 1.094 177.694 176.600 -0.001 0.000 1.004 362 E CA 1.600 58.002 56.400 0.004 0.000 0.813 362 E CB -0.049 29.647 29.700 -0.006 0.000 0.736 362 E HN 0.667 nan 8.360 nan 0.000 0.468 363 E N 0.609 120.776 120.200 -0.056 0.000 2.409 363 E HA -0.198 4.152 4.350 0.001 0.000 0.198 363 E C 0.893 177.322 176.600 -0.285 0.000 1.024 363 E CA 0.913 57.197 56.400 -0.193 0.000 0.861 363 E CB -0.360 29.156 29.700 -0.306 0.000 0.788 363 E HN 0.571 nan 8.360 nan 0.000 0.521 364 Y N 0.729 121.022 120.300 -0.011 0.000 2.458 364 Y HA 0.391 4.941 4.550 0.001 0.000 0.256 364 Y C 1.575 177.488 175.900 0.020 0.000 1.159 364 Y CA 0.173 58.273 58.100 -0.001 0.000 1.261 364 Y CB 0.526 38.976 38.460 -0.017 0.000 1.119 364 Y HN 0.061 nan 8.280 nan 0.000 0.524 365 A N 1.200 124.101 122.820 0.135 0.000 3.074 365 A HA 0.308 4.629 4.320 0.001 0.000 0.251 365 A C 0.136 177.780 177.584 0.100 0.000 1.695 365 A CA -0.009 52.104 52.037 0.126 0.000 1.343 365 A CB -0.964 18.103 19.000 0.113 0.000 1.078 365 A HN 0.264 nan 8.150 nan 0.000 0.644 366 K N 0.911 121.369 120.400 0.097 0.000 2.512 366 K HA 0.536 4.857 4.320 0.001 0.000 0.263 366 K C -3.101 173.545 176.600 0.076 0.000 0.966 366 K CA -2.050 54.277 56.287 0.066 0.000 0.851 366 K CB 2.655 35.174 32.500 0.032 0.000 1.395 366 K HN 0.124 nan 8.250 nan 0.000 0.440 367 P HA 0.092 nan 4.420 nan 0.000 0.276 367 P C 0.269 177.596 177.300 0.046 0.000 1.244 367 P CA 0.208 63.335 63.100 0.044 0.000 0.801 367 P CB 1.010 32.713 31.700 0.006 0.000 1.006 368 G N 1.177 110.010 108.800 0.054 0.000 2.176 368 G HA2 -0.213 3.748 3.960 0.001 0.000 0.253 368 G HA3 -0.213 3.748 3.960 0.001 0.000 0.253 368 G C 0.088 175.028 174.900 0.066 0.000 0.979 368 G CA -0.181 44.950 45.100 0.051 0.000 0.641 368 G HN 0.498 nan 8.290 nan 0.000 0.530 369 I N 1.410 122.033 120.570 0.088 0.000 2.371 369 I HA 0.271 4.442 4.170 0.001 0.000 0.290 369 I C 0.546 176.723 176.117 0.100 0.000 1.028 369 I CA -0.473 60.889 61.300 0.104 0.000 1.345 369 I CB 0.988 39.078 38.000 0.151 0.000 1.407 369 I HN 0.113 nan 8.210 nan 0.000 0.501 370 E N 7.193 127.444 120.200 0.085 0.000 2.290 370 E HA 0.412 4.763 4.350 0.001 0.000 0.277 370 E C -0.459 176.175 176.600 0.055 0.000 1.035 370 E CA -0.130 56.311 56.400 0.069 0.000 0.873 370 E CB 1.123 30.856 29.700 0.056 0.000 1.029 370 E HN 0.478 nan 8.360 nan 0.000 0.419 371 I N -1.172 119.419 120.570 0.035 0.000 3.343 371 I HA 0.622 4.793 4.170 0.001 0.000 0.315 371 I C -1.005 175.106 176.117 -0.010 0.000 1.153 371 I CA -1.252 60.042 61.300 -0.010 0.000 0.952 371 I CB 2.250 40.206 38.000 -0.073 0.000 1.287 371 I HN 0.167 nan 8.210 nan 0.000 0.472 372 E N 1.223 121.415 120.200 -0.012 0.000 2.293 372 E HA 0.662 5.013 4.350 0.001 0.000 0.270 372 E C -1.480 175.135 176.600 0.025 0.000 0.879 372 E CA -0.682 55.722 56.400 0.007 0.000 0.756 372 E CB 2.802 32.501 29.700 -0.002 0.000 1.208 372 E HN 0.475 nan 8.360 nan 0.000 0.428 373 V N 1.779 121.704 119.914 0.017 0.000 2.448 373 V HA 0.323 4.443 4.120 0.001 0.000 0.295 373 V C -0.381 175.752 176.094 0.065 0.000 1.025 373 V CA -0.982 61.346 62.300 0.046 0.000 0.859 373 V CB 1.631 33.483 31.823 0.048 0.000 0.988 373 V HN 0.651 nan 8.190 nan 0.000 0.431 374 E N 5.061 125.311 120.200 0.084 0.000 2.217 374 E HA 0.383 4.734 4.350 0.001 0.000 0.279 374 E C -0.916 175.552 176.600 -0.220 0.000 1.068 374 E CA 0.243 56.621 56.400 -0.038 0.000 0.882 374 E CB 0.382 30.094 29.700 0.020 0.000 1.039 374 E HN 0.598 nan 8.360 nan 0.000 0.418 375 I N 5.444 125.895 120.570 -0.197 0.000 2.439 375 I HA 0.312 4.482 4.170 0.001 0.000 0.283 375 I C -0.134 175.866 176.117 -0.194 0.000 1.023 375 I CA -0.982 60.153 61.300 -0.275 0.000 1.100 375 I CB 1.227 39.219 38.000 -0.014 0.000 1.238 375 I HN 0.629 nan 8.210 nan 0.000 0.445 376 R N 4.143 124.492 120.500 -0.251 0.000 3.264 376 R HA -0.207 4.134 4.340 0.001 0.000 0.251 376 R C 0.963 177.203 176.300 -0.100 0.000 0.971 376 R CA 0.797 56.819 56.100 -0.131 0.000 0.658 376 R CB -1.634 28.629 30.300 -0.061 0.000 1.095 376 R HN 1.178 nan 8.270 nan 0.000 0.443 377 G N -1.215 107.514 108.800 -0.119 0.000 2.162 377 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 377 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 377 G C -0.069 174.777 174.900 -0.089 0.000 0.976 377 G CA 0.655 45.701 45.100 -0.091 0.000 0.655 377 G HN 0.482 nan 8.290 nan 0.000 0.533 378 Q N -0.542 119.202 119.800 -0.094 0.000 2.375 378 Q HA 0.583 4.924 4.340 0.001 0.000 0.271 378 Q C -0.402 175.545 176.000 -0.089 0.000 1.074 378 Q CA -1.144 54.610 55.803 -0.082 0.000 0.808 378 Q CB 1.540 30.245 28.738 -0.055 0.000 1.327 378 Q HN 0.092 nan 8.270 nan 0.000 0.441 379 R N 2.410 122.848 120.500 -0.103 0.000 2.248 379 R HA 0.228 4.569 4.340 0.001 0.000 0.337 379 R C -0.577 175.693 176.300 -0.050 0.000 1.106 379 R CA -0.353 55.684 56.100 -0.105 0.000 0.959 379 R CB 0.008 30.207 30.300 -0.168 0.000 1.075 379 R HN 0.296 nan 8.270 nan 0.000 0.480 380 K N 2.852 123.242 120.400 -0.016 0.000 2.201 380 K HA 0.243 4.564 4.320 0.001 0.000 0.278 380 K C 0.363 176.979 176.600 0.026 0.000 1.027 380 K CA -0.554 55.740 56.287 0.013 0.000 0.909 380 K CB 1.548 34.072 32.500 0.040 0.000 1.062 380 K HN 0.211 nan 8.250 nan 0.000 0.465 381 K N 1.227 121.644 120.400 0.028 0.000 2.382 381 K HA 0.347 4.667 4.320 0.001 0.000 0.275 381 K C -0.098 176.545 176.600 0.072 0.000 1.009 381 K CA -0.018 56.292 56.287 0.038 0.000 0.970 381 K CB 0.705 33.225 32.500 0.033 0.000 0.934 381 K HN 0.740 nan 8.250 nan 0.000 0.479 382 A N 1.735 124.604 122.820 0.081 0.000 2.588 382 A HA 0.713 5.033 4.320 0.001 0.000 0.290 382 A C -1.687 175.978 177.584 0.136 0.000 1.136 382 A CA -0.724 51.401 52.037 0.146 0.000 0.681 382 A CB 1.996 21.118 19.000 0.202 0.000 1.282 382 A HN 0.434 nan 8.150 nan 0.000 0.421 383 V N 0.541 120.574 119.914 0.197 0.000 2.888 383 V HA 0.694 4.814 4.120 0.001 0.000 0.309 383 V C -0.000 176.233 176.094 0.232 0.000 1.114 383 V CA 0.260 62.661 62.300 0.168 0.000 0.940 383 V CB 2.239 34.137 31.823 0.125 0.000 1.021 383 V HN 1.645 nan 8.190 nan 0.000 0.426 384 T N 3.811 118.484 114.554 0.198 0.000 2.913 384 T HA 0.674 5.025 4.350 0.001 0.000 0.297 384 T C -0.121 174.663 174.700 0.140 0.000 1.029 384 T CA 0.211 62.444 62.100 0.221 0.000 1.104 384 T CB 1.288 70.266 68.868 0.184 0.000 0.964 384 T HN 1.710 nan 8.240 nan 0.000 0.532 385 V N -1.013 118.960 119.914 0.098 0.000 3.181 385 V HA 0.789 4.910 4.120 0.001 0.000 0.308 385 V C -0.362 175.648 176.094 -0.140 0.000 1.214 385 V CA -1.118 61.160 62.300 -0.035 0.000 1.053 385 V CB 1.729 33.494 31.823 -0.096 0.000 1.069 385 V HN 0.971 nan 8.190 nan 0.000 0.441 386 T N 4.067 118.499 114.554 -0.205 0.000 2.744 386 T HA 0.556 4.907 4.350 0.001 0.000 0.291 386 T C -2.387 172.033 174.700 -0.466 0.000 0.957 386 T CA -0.580 61.359 62.100 -0.269 0.000 1.002 386 T CB 1.130 69.890 68.868 -0.180 0.000 0.919 386 T HN 0.880 nan 8.240 nan 0.000 0.468 387 P HA 0.303 nan 4.420 nan 0.000 0.274 387 P C -2.480 174.492 177.300 -0.547 0.000 1.246 387 P CA -1.342 61.269 63.100 -0.815 0.000 0.795 387 P CB -0.166 30.896 31.700 -1.063 0.000 1.006 388 P HA 0.151 nan 4.420 nan 0.000 0.274 388 P C 0.401 177.276 177.300 -0.707 0.000 1.246 388 P CA -0.206 62.424 63.100 -0.783 0.000 0.795 388 P CB 0.590 31.543 31.700 -1.244 0.000 1.006 389 F N -0.884 118.773 119.950 -0.489 0.000 2.325 389 F HA -0.038 4.490 4.527 0.001 0.000 0.299 389 F C 1.507 177.203 175.800 -0.173 0.000 1.090 389 F CA 0.699 58.545 58.000 -0.256 0.000 1.392 389 F CB -0.745 38.159 39.000 -0.159 0.000 1.053 389 F HN 0.278 nan 8.300 nan 0.000 0.521 390 Y N -0.891 119.477 120.300 0.113 0.000 2.295 390 Y HA 0.312 4.863 4.550 0.001 0.000 0.331 390 Y C 0.186 176.150 175.900 0.108 0.000 1.311 390 Y CA -2.658 55.492 58.100 0.084 0.000 1.430 390 Y CB -0.193 38.284 38.460 0.028 0.000 1.339 390 Y HN -0.217 nan 8.280 nan 0.000 0.552 391 D N 3.103 123.786 120.400 0.471 0.000 2.346 391 D HA 0.103 4.744 4.640 0.001 0.000 0.260 391 D C -1.693 174.858 176.300 0.418 0.000 1.252 391 D CA -2.289 51.905 54.000 0.323 0.000 0.895 391 D CB 1.071 42.026 40.800 0.258 0.000 1.097 391 D HN 0.450 nan 8.370 nan 0.000 0.489 392 P HA -0.084 nan 4.420 nan 0.000 0.234 392 P C 0.659 178.073 177.300 0.190 0.000 1.167 392 P CA 0.655 63.942 63.100 0.312 0.000 0.763 392 P CB 0.433 32.236 31.700 0.171 0.000 0.835 393 K N -0.083 120.388 120.400 0.118 0.000 2.323 393 K HA 0.077 4.397 4.320 0.001 0.000 0.197 393 K C 1.921 178.512 176.600 -0.015 0.000 1.043 393 K CA 0.661 56.978 56.287 0.050 0.000 0.997 393 K CB 0.270 32.786 32.500 0.027 0.000 0.807 393 K HN 0.154 nan 8.250 nan 0.000 0.497 394 K N -0.756 119.616 120.400 -0.046 0.000 2.287 394 K HA 0.110 4.430 4.320 0.001 0.000 0.199 394 K C 0.105 176.359 176.600 -0.578 0.000 1.061 394 K CA 0.522 56.623 56.287 -0.309 0.000 0.976 394 K CB 0.496 32.777 32.500 -0.366 0.000 0.898 394 K HN -0.054 nan 8.250 nan 0.000 0.492 395 Y N -0.053 120.208 120.300 -0.065 0.000 2.659 395 Y HA 0.498 5.048 4.550 0.001 0.000 0.333 395 Y C 0.678 176.366 175.900 -0.354 0.000 1.064 395 Y CA -0.478 57.449 58.100 -0.288 0.000 1.141 395 Y CB 1.836 39.981 38.460 -0.525 0.000 1.316 395 Y HN 0.241 nan 8.280 nan 0.000 0.509 396 G N 0.138 108.743 108.800 -0.327 0.000 2.795 396 G HA2 -0.217 3.744 3.960 0.001 0.000 0.664 396 G HA3 -0.217 3.744 3.960 0.001 0.000 0.664 396 G C -0.018 174.799 174.900 -0.137 0.000 1.381 396 G CA -0.230 44.746 45.100 -0.206 0.000 0.853 396 G HN 0.915 nan 8.290 nan 0.000 0.545 397 L N -0.683 120.395 121.223 -0.242 0.000 2.127 397 L HA 0.224 4.565 4.340 0.001 0.000 0.211 397 L C 2.087 178.653 176.870 -0.507 0.000 1.089 397 L CA 2.472 57.041 54.840 -0.452 0.000 0.757 397 L CB -0.467 41.111 42.059 -0.801 0.000 0.899 397 L HN 0.541 nan 8.230 nan 0.000 0.434 398 F N 0.539 120.476 119.950 -0.022 0.000 2.660 398 F HA 0.243 4.771 4.527 0.001 0.000 0.302 398 F C 1.156 176.946 175.800 -0.016 0.000 1.103 398 F CA -0.658 57.329 58.000 -0.022 0.000 1.340 398 F CB -0.808 38.175 39.000 -0.029 0.000 1.048 398 F HN 0.084 nan 8.300 nan 0.000 0.551 399 R N 1.475 122.015 120.500 0.068 0.000 2.698 399 R HA -0.004 4.337 4.340 0.001 0.000 0.266 399 R C 0.690 176.999 176.300 0.015 0.000 1.026 399 R CA 0.440 56.549 56.100 0.015 0.000 1.102 399 R CB 0.125 30.381 30.300 -0.074 0.000 0.978 399 R HN 0.523 nan 8.270 nan 0.000 0.436 400 E N 0.883 121.085 120.200 0.002 0.000 2.474 400 E HA 0.014 4.364 4.350 0.001 0.000 0.194 400 E C -0.126 176.465 176.600 -0.016 0.000 1.041 400 E CA 0.315 56.717 56.400 0.003 0.000 0.874 400 E CB 0.363 30.067 29.700 0.007 0.000 0.914 400 E HN 0.810 nan 8.360 nan 0.000 0.498 401 T N 0.000 114.530 114.554 -0.040 0.000 3.816 401 T HA 0.000 4.351 4.350 0.001 0.000 0.228 401 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 401 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 401 T HN 0.000 nan 8.240 nan 0.000 0.658