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 1wb8_1_B DATA FIRST_RESID 4 DATA SEQUENCE IQFKKYELPP LPYKIDALEP YISKDIIDVH YNGHHKGYVN GANSLLERLE DATA SEQUENCE KVVKGDLQTG QYDIQGIIRG LTFNINGHKL HALYWENMAP SGKGGGKPGG DATA SEQUENCE ALADLINKQY GSFDRFKQVF TETANSLPGT GWAVLYYDTE SGNLQIMTFE DATA SEQUENCE NHFQNHIAEI PIILILDEFE HAYYLQYKNK RADYVNAWWN VVNWDAAEKK DATA SEQUENCE LQKYL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.987 176.117 -0.216 0.000 1.063 4 I CA 0.000 61.202 61.300 -0.164 0.000 1.566 4 I CB 0.000 37.891 38.000 -0.182 0.000 1.214 5 Q N 3.773 123.395 119.800 -0.297 0.000 2.874 5 Q HA 0.554 4.894 4.340 -0.000 0.000 0.303 5 Q C -2.152 173.614 176.000 -0.391 0.000 0.876 5 Q CA -1.020 54.589 55.803 -0.323 0.000 0.765 5 Q CB 1.709 30.363 28.738 -0.140 0.000 1.478 5 Q HN 0.655 nan 8.270 nan 0.000 0.434 6 F N 0.563 120.484 119.950 -0.049 0.000 2.458 6 F HA 0.531 5.058 4.527 -0.000 0.000 0.330 6 F C 0.328 176.074 175.800 -0.091 0.000 1.082 6 F CA -0.996 56.965 58.000 -0.065 0.000 0.995 6 F CB 2.089 41.053 39.000 -0.060 0.000 1.170 6 F HN 0.429 nan 8.300 nan 0.000 0.478 7 K N 2.546 122.996 120.400 0.084 0.000 2.270 7 K HA 0.196 4.516 4.320 -0.000 0.000 0.276 7 K C -0.436 176.072 176.600 -0.153 0.000 1.023 7 K CA -0.678 55.582 56.287 -0.045 0.000 0.955 7 K CB 0.614 33.071 32.500 -0.073 0.000 0.975 7 K HN 0.386 nan 8.250 nan 0.000 0.471 8 K N 2.514 122.832 120.400 -0.136 0.000 2.098 8 K HA 0.167 4.487 4.320 -0.000 0.000 0.257 8 K C -0.486 175.962 176.600 -0.254 0.000 0.999 8 K CA -0.242 55.947 56.287 -0.163 0.000 0.924 8 K CB 0.475 32.947 32.500 -0.047 0.000 1.028 8 K HN 0.442 nan 8.250 nan 0.000 0.466 9 Y N 0.713 120.978 120.300 -0.059 0.000 2.307 9 Y HA 0.160 4.710 4.550 -0.000 0.000 0.324 9 Y C 0.726 176.539 175.900 -0.145 0.000 1.238 9 Y CA -0.004 58.022 58.100 -0.124 0.000 1.280 9 Y CB 1.056 39.355 38.460 -0.269 0.000 1.248 9 Y HN 0.383 nan 8.280 nan 0.000 0.508 10 E N 1.763 121.987 120.200 0.039 0.000 2.238 10 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 10 E C -1.602 174.998 176.600 0.001 0.000 0.887 10 E CA -1.272 55.131 56.400 0.006 0.000 0.769 10 E CB 2.470 32.192 29.700 0.037 0.000 1.187 10 E HN 0.342 nan 8.360 nan 0.000 0.416 11 L N 5.208 126.402 121.223 -0.047 0.000 2.418 11 L HA 0.215 4.555 4.340 -0.000 0.000 0.274 11 L C -2.137 174.767 176.870 0.056 0.000 1.135 11 L CA -1.078 53.715 54.840 -0.078 0.000 0.870 11 L CB 0.058 41.990 42.059 -0.212 0.000 1.154 11 L HN 0.356 nan 8.230 nan 0.000 0.462 12 P HA 0.338 nan 4.420 nan 0.000 0.277 12 P C -2.832 174.591 177.300 0.204 0.000 1.240 12 P CA -1.447 61.777 63.100 0.206 0.000 0.798 12 P CB 0.299 32.176 31.700 0.295 0.000 0.979 13 P HA 0.146 nan 4.420 nan 0.000 0.275 13 P C -0.333 176.854 177.300 -0.188 0.000 1.228 13 P CA -0.465 62.639 63.100 0.007 0.000 0.786 13 P CB 0.637 32.325 31.700 -0.021 0.000 0.927 14 L N 5.713 126.612 121.223 -0.541 0.000 2.455 14 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 14 L C -1.150 175.348 176.870 -0.621 0.000 1.174 14 L CA -1.463 52.860 54.840 -0.862 0.000 0.869 14 L CB -0.155 41.161 42.059 -1.239 0.000 1.130 14 L HN 0.330 nan 8.230 nan 0.000 0.474 15 P HA -0.013 nan 4.420 nan 0.000 0.247 15 P C -1.365 175.697 177.300 -0.396 0.000 1.225 15 P CA 0.660 63.470 63.100 -0.482 0.000 0.768 15 P CB -0.163 31.341 31.700 -0.327 0.000 1.020 16 Y N -3.517 116.711 120.300 -0.120 0.000 2.818 16 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 16 Y C -0.439 175.387 175.900 -0.122 0.000 1.283 16 Y CA -2.494 55.551 58.100 -0.091 0.000 1.075 16 Y CB -0.142 38.284 38.460 -0.057 0.000 1.370 16 Y HN -0.462 nan 8.280 nan 0.000 0.448 17 K N 1.779 122.291 120.400 0.186 0.000 2.319 17 K HA 0.286 4.606 4.320 -0.000 0.000 0.265 17 K C 1.226 177.900 176.600 0.124 0.000 1.000 17 K CA 0.277 56.614 56.287 0.085 0.000 0.943 17 K CB 0.291 32.824 32.500 0.055 0.000 0.950 17 K HN 0.844 nan 8.250 nan 0.000 0.485 18 I N -1.280 119.318 120.570 0.048 0.000 2.700 18 I HA -0.179 3.991 4.170 -0.000 0.000 0.261 18 I C 0.517 176.681 176.117 0.078 0.000 1.219 18 I CA 1.384 62.718 61.300 0.057 0.000 1.463 18 I CB -0.246 37.775 38.000 0.034 0.000 1.092 18 I HN 0.512 nan 8.210 nan 0.000 0.452 19 D N 1.347 121.781 120.400 0.057 0.000 2.395 19 D HA 0.177 4.817 4.640 -0.000 0.000 0.213 19 D C 1.754 178.064 176.300 0.016 0.000 1.110 19 D CA 0.480 54.505 54.000 0.042 0.000 0.835 19 D CB 0.202 41.020 40.800 0.031 0.000 0.965 19 D HN 0.352 nan 8.370 nan 0.000 0.505 20 A N 0.509 123.326 122.820 -0.005 0.000 2.121 20 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 20 A C 1.975 179.487 177.584 -0.120 0.000 1.154 20 A CA 0.567 52.559 52.037 -0.075 0.000 0.679 20 A CB -0.541 18.386 19.000 -0.122 0.000 0.795 20 A HN 0.342 nan 8.150 nan 0.000 0.458 21 L N -0.701 120.469 121.223 -0.089 0.000 2.607 21 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 21 L C 0.586 177.520 176.870 0.107 0.000 1.123 21 L CA -0.261 54.575 54.840 -0.008 0.000 0.890 21 L CB -0.150 41.919 42.059 0.016 0.000 1.103 21 L HN 0.317 nan 8.230 nan 0.000 0.468 22 E N 1.673 121.899 120.200 0.043 0.000 2.390 22 E HA 0.031 4.381 4.350 -0.000 0.000 0.261 22 E C -1.396 175.134 176.600 -0.117 0.000 1.076 22 E CA -1.118 55.277 56.400 -0.009 0.000 0.905 22 E CB 0.807 30.497 29.700 -0.016 0.000 0.984 22 E HN -0.056 nan 8.360 nan 0.000 0.427 23 P HA -0.020 nan 4.420 nan 0.000 0.257 23 P C -0.012 177.137 177.300 -0.252 0.000 1.281 23 P CA 0.610 63.537 63.100 -0.287 0.000 0.826 23 P CB 0.166 31.677 31.700 -0.315 0.000 1.237 24 Y N 0.631 121.017 120.300 0.143 0.000 2.263 24 Y HA 0.120 4.670 4.550 -0.000 0.000 0.292 24 Y C 1.582 177.702 175.900 0.366 0.000 1.130 24 Y CA 0.543 58.790 58.100 0.245 0.000 1.179 24 Y CB -0.002 38.566 38.460 0.179 0.000 0.998 24 Y HN -0.164 nan 8.280 nan 0.000 0.532 25 I N 0.518 121.328 120.570 0.400 0.000 2.497 25 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 25 I C -0.350 175.920 176.117 0.256 0.000 1.060 25 I CA -0.908 60.639 61.300 0.413 0.000 1.071 25 I CB 1.514 39.798 38.000 0.475 0.000 1.216 25 I HN -0.077 nan 8.210 nan 0.000 0.442 26 S N 4.808 120.625 115.700 0.196 0.000 2.573 26 S HA 0.081 4.551 4.470 -0.000 0.000 0.277 26 S C 1.251 175.939 174.600 0.148 0.000 1.346 26 S CA -0.354 57.919 58.200 0.123 0.000 1.034 26 S CB 0.998 64.243 63.200 0.074 0.000 0.879 26 S HN 0.846 nan 8.310 nan 0.000 0.528 27 K N 1.128 121.591 120.400 0.106 0.000 2.209 27 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 27 K C 0.803 177.476 176.600 0.122 0.000 1.048 27 K CA 1.576 57.928 56.287 0.107 0.000 0.940 27 K CB -0.415 32.127 32.500 0.070 0.000 0.729 27 K HN 0.580 nan 8.250 nan 0.000 0.451 28 D N 1.429 121.894 120.400 0.109 0.000 2.117 28 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 28 D C 2.044 178.438 176.300 0.157 0.000 0.987 28 D CA 1.221 55.287 54.000 0.110 0.000 0.829 28 D CB -0.078 40.773 40.800 0.085 0.000 0.961 28 D HN 0.327 nan 8.370 nan 0.000 0.460 29 I N 0.967 121.656 120.570 0.198 0.000 2.193 29 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 29 I C 2.323 178.668 176.117 0.380 0.000 1.084 29 I CA 0.438 61.902 61.300 0.273 0.000 1.365 29 I CB -0.070 38.111 38.000 0.301 0.000 1.064 29 I HN -0.059 nan 8.210 nan 0.000 0.410 30 I N 0.797 121.588 120.570 0.368 0.000 2.194 30 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 30 I C 2.316 178.602 176.117 0.281 0.000 1.093 30 I CA 1.721 63.242 61.300 0.368 0.000 1.355 30 I CB -1.465 36.677 38.000 0.237 0.000 1.046 30 I HN 0.334 nan 8.210 nan 0.000 0.413 31 D N 0.905 121.430 120.400 0.208 0.000 2.087 31 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 31 D C 2.290 178.705 176.300 0.192 0.000 0.993 31 D CA 1.596 55.696 54.000 0.166 0.000 0.828 31 D CB -0.176 40.693 40.800 0.115 0.000 0.968 31 D HN 0.102 nan 8.370 nan 0.000 0.448 32 V N -0.188 119.842 119.914 0.193 0.000 2.548 32 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 32 V C 2.261 178.521 176.094 0.276 0.000 1.055 32 V CA 2.275 64.662 62.300 0.145 0.000 1.065 32 V CB -0.579 31.302 31.823 0.097 0.000 0.681 32 V HN 0.376 nan 8.190 nan 0.000 0.462 33 H N -2.152 117.136 119.070 0.363 0.000 2.353 33 H HA -0.209 4.347 4.556 0.000 0.000 0.300 33 H C 2.111 177.791 175.328 0.587 0.000 1.090 33 H CA 2.169 58.558 56.048 0.569 0.000 1.327 33 H CB 0.064 30.280 29.762 0.757 0.000 1.383 33 H HN 0.631 nan 8.280 nan 0.000 0.508 34 Y N 0.898 121.425 120.300 0.379 0.000 2.230 34 Y HA -0.037 4.513 4.550 0.000 0.000 0.294 34 Y C 2.092 178.049 175.900 0.095 0.000 1.120 34 Y CA 1.044 59.245 58.100 0.169 0.000 1.129 34 Y CB -0.219 38.077 38.460 -0.273 0.000 1.040 34 Y HN 0.154 nan 8.280 nan 0.000 0.519 35 N N 0.064 118.751 118.700 -0.023 0.000 2.396 35 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 35 N C 1.570 176.986 175.510 -0.156 0.000 1.028 35 N CA 1.122 54.076 53.050 -0.159 0.000 0.893 35 N CB -0.057 38.417 38.487 -0.022 0.000 0.967 35 N HN 0.563 nan 8.380 nan 0.000 0.440 36 G N 0.254 108.982 108.800 -0.120 0.000 2.760 36 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 36 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 36 G C 1.217 175.922 174.900 -0.325 0.000 1.212 36 G CA -0.009 44.939 45.100 -0.253 0.000 0.858 36 G HN 0.224 nan 8.290 nan 0.000 0.611 37 H N -0.011 118.973 119.070 -0.144 0.000 2.270 37 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 37 H C 2.183 177.321 175.328 -0.316 0.000 1.077 37 H CA 1.738 57.599 56.048 -0.312 0.000 1.294 37 H CB -0.796 28.788 29.762 -0.296 0.000 1.371 37 H HN 0.511 nan 8.280 nan 0.000 0.491 38 H N 0.884 119.915 119.070 -0.065 0.000 2.319 38 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 38 H C 2.509 177.793 175.328 -0.073 0.000 1.092 38 H CA 1.344 57.380 56.048 -0.020 0.000 1.302 38 H CB 0.263 30.168 29.762 0.237 0.000 1.373 38 H HN 0.146 nan 8.280 nan 0.000 0.497 39 K N -0.088 120.228 120.400 -0.140 0.000 2.097 39 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 39 K C 2.379 178.885 176.600 -0.157 0.000 1.049 39 K CA 1.182 57.332 56.287 -0.228 0.000 0.933 39 K CB -0.286 32.044 32.500 -0.283 0.000 0.717 39 K HN 0.398 nan 8.250 nan 0.000 0.442 40 G N -0.263 108.405 108.800 -0.221 0.000 2.442 40 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 40 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 40 G C 1.034 175.795 174.900 -0.233 0.000 1.141 40 G CA 0.907 45.846 45.100 -0.268 0.000 0.763 40 G HN 0.292 nan 8.290 nan 0.000 0.554 41 Y N 0.328 120.594 120.300 -0.057 0.000 2.263 41 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 41 Y C 2.956 178.818 175.900 -0.063 0.000 1.130 41 Y CA 0.283 58.329 58.100 -0.090 0.000 1.179 41 Y CB -0.652 37.718 38.460 -0.150 0.000 0.998 41 Y HN 0.039 nan 8.280 nan 0.000 0.532 42 V N 0.508 120.473 119.914 0.084 0.000 2.295 42 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 42 V C 1.784 177.870 176.094 -0.012 0.000 1.049 42 V CA 2.252 64.522 62.300 -0.049 0.000 1.024 42 V CB -0.775 30.971 31.823 -0.129 0.000 0.648 42 V HN 0.487 nan 8.190 nan 0.000 0.447 43 N N 0.292 118.977 118.700 -0.025 0.000 2.120 43 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 43 N C 1.944 177.464 175.510 0.017 0.000 1.024 43 N CA 1.191 54.232 53.050 -0.015 0.000 0.852 43 N CB -0.391 38.071 38.487 -0.043 0.000 1.003 43 N HN 0.538 nan 8.380 nan 0.000 0.424 44 G N 0.714 109.533 108.800 0.030 0.000 2.422 44 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 44 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 44 G C 1.568 176.519 174.900 0.084 0.000 1.146 44 G CA 0.872 46.015 45.100 0.071 0.000 0.769 44 G HN 0.371 nan 8.290 nan 0.000 0.547 45 A N 1.436 124.302 122.820 0.077 0.000 1.855 45 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 45 A C 2.300 179.955 177.584 0.119 0.000 1.191 45 A CA 1.835 53.922 52.037 0.084 0.000 0.613 45 A CB -0.492 18.528 19.000 0.033 0.000 0.829 45 A HN 0.325 nan 8.150 nan 0.000 0.442 46 N N 0.188 118.960 118.700 0.119 0.000 2.104 46 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 46 N C 2.031 177.580 175.510 0.066 0.000 1.024 46 N CA 1.588 54.695 53.050 0.095 0.000 0.853 46 N CB -0.621 37.904 38.487 0.062 0.000 1.008 46 N HN 0.493 nan 8.380 nan 0.000 0.424 47 S N 0.604 116.337 115.700 0.054 0.000 2.370 47 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 47 S C 1.938 176.568 174.600 0.050 0.000 1.033 47 S CA 0.730 58.957 58.200 0.045 0.000 1.011 47 S CB -0.199 63.025 63.200 0.040 0.000 0.852 47 S HN 0.248 nan 8.310 nan 0.000 0.457 48 L N 0.731 121.987 121.223 0.056 0.000 2.156 48 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 48 L C 2.375 179.269 176.870 0.039 0.000 1.095 48 L CA 0.622 55.489 54.840 0.046 0.000 0.770 48 L CB -0.372 41.715 42.059 0.046 0.000 0.914 48 L HN 0.336 nan 8.230 nan 0.000 0.439 49 L N -0.342 120.912 121.223 0.051 0.000 2.093 49 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 49 L C 2.556 179.515 176.870 0.148 0.000 1.085 49 L CA 1.251 56.130 54.840 0.064 0.000 0.755 49 L CB -0.355 41.745 42.059 0.069 0.000 0.904 49 L HN 0.321 nan 8.230 nan 0.000 0.435 50 E N 0.386 120.645 120.200 0.099 0.000 2.077 50 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 50 E C 2.342 178.978 176.600 0.060 0.000 0.989 50 E CA 1.248 57.695 56.400 0.078 0.000 0.800 50 E CB 0.058 29.787 29.700 0.048 0.000 0.746 50 E HN 0.244 nan 8.360 nan 0.000 0.452 51 R N -0.004 120.523 120.500 0.046 0.000 2.092 51 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 51 R C 2.396 178.696 176.300 -0.001 0.000 1.119 51 R CA 1.001 57.114 56.100 0.021 0.000 0.970 51 R CB -0.188 30.125 30.300 0.022 0.000 0.864 51 R HN 0.241 nan 8.270 nan 0.000 0.440 52 L N 1.329 122.573 121.223 0.035 0.000 2.141 52 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 52 L C 1.625 178.565 176.870 0.116 0.000 1.094 52 L CA 1.775 56.642 54.840 0.044 0.000 0.763 52 L CB -0.264 41.834 42.059 0.065 0.000 0.908 52 L HN 0.187 nan 8.230 nan 0.000 0.437 53 E N -0.469 119.832 120.200 0.168 0.000 2.077 53 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 53 E C 2.087 178.672 176.600 -0.024 0.000 0.989 53 E CA 1.423 57.855 56.400 0.054 0.000 0.800 53 E CB -0.044 29.666 29.700 0.017 0.000 0.746 53 E HN 0.497 nan 8.360 nan 0.000 0.452 54 K N 0.202 120.588 120.400 -0.023 0.000 2.147 54 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 54 K C 2.108 178.658 176.600 -0.084 0.000 1.049 54 K CA 0.928 57.189 56.287 -0.043 0.000 0.936 54 K CB 0.022 32.506 32.500 -0.026 0.000 0.722 54 K HN 0.001 nan 8.250 nan 0.000 0.446 55 V N 0.830 120.650 119.914 -0.156 0.000 2.358 55 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 55 V C 2.218 178.225 176.094 -0.145 0.000 1.047 55 V CA 1.363 63.488 62.300 -0.292 0.000 1.035 55 V CB -0.168 31.321 31.823 -0.557 0.000 0.658 55 V HN 0.071 nan 8.190 nan 0.000 0.452 56 V N -0.189 119.677 119.914 -0.081 0.000 2.295 56 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 56 V C 2.371 178.433 176.094 -0.053 0.000 1.049 56 V CA 2.016 64.287 62.300 -0.048 0.000 1.024 56 V CB -0.663 31.134 31.823 -0.042 0.000 0.648 56 V HN 0.524 nan 8.190 nan 0.000 0.447 57 K N -0.443 119.920 120.400 -0.062 0.000 2.288 57 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 57 K C 1.538 178.121 176.600 -0.028 0.000 1.048 57 K CA 0.884 57.140 56.287 -0.051 0.000 0.956 57 K CB -0.024 32.443 32.500 -0.055 0.000 0.746 57 K HN 0.608 nan 8.250 nan 0.000 0.461 58 G N 1.499 110.285 108.800 -0.023 0.000 2.159 58 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 58 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 58 G C 0.276 175.184 174.900 0.012 0.000 0.986 58 G CA 0.308 45.410 45.100 0.004 0.000 0.651 58 G HN 0.215 nan 8.290 nan 0.000 0.523 59 D N 0.022 120.422 120.400 -0.001 0.000 2.264 59 D HA 0.075 4.715 4.640 -0.000 0.000 0.208 59 D C 1.347 177.664 176.300 0.029 0.000 0.966 59 D CA 0.735 54.741 54.000 0.009 0.000 0.864 59 D CB 0.213 41.012 40.800 -0.002 0.000 0.933 59 D HN 0.472 nan 8.370 nan 0.000 0.499 60 L N 1.514 122.759 121.223 0.037 0.000 2.298 60 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 60 L C 0.269 177.247 176.870 0.180 0.000 1.013 60 L CA -0.531 54.370 54.840 0.102 0.000 0.824 60 L CB 1.614 43.722 42.059 0.081 0.000 1.221 60 L HN -0.223 nan 8.230 nan 0.000 0.418 61 Q N 0.859 120.761 119.800 0.170 0.000 2.318 61 Q HA 0.264 4.604 4.340 -0.000 0.000 0.222 61 Q C 0.219 176.331 176.000 0.187 0.000 1.003 61 Q CA -0.657 55.241 55.803 0.159 0.000 0.936 61 Q CB 1.016 29.800 28.738 0.078 0.000 1.204 61 Q HN 0.629 nan 8.270 nan 0.000 0.524 62 T N -1.815 112.799 114.554 0.100 0.000 2.902 62 T HA 0.324 4.674 4.350 -0.000 0.000 0.301 62 T C 1.029 175.642 174.700 -0.145 0.000 1.012 62 T CA 0.247 62.300 62.100 -0.080 0.000 1.151 62 T CB 0.431 69.273 68.868 -0.042 0.000 0.946 62 T HN 0.924 nan 8.240 nan 0.000 0.542 63 G N 2.759 111.377 108.800 -0.303 0.000 2.176 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 63 G C 0.480 175.298 174.900 -0.138 0.000 0.986 63 G CA 0.239 45.225 45.100 -0.189 0.000 0.643 63 G HN 0.755 nan 8.290 nan 0.000 0.522 64 Q N -0.853 118.877 119.800 -0.117 0.000 2.179 64 Q HA 0.453 4.793 4.340 -0.000 0.000 0.213 64 Q C 0.023 176.108 176.000 0.142 0.000 0.833 64 Q CA 0.181 56.006 55.803 0.037 0.000 0.990 64 Q CB 0.712 29.520 28.738 0.117 0.000 1.132 64 Q HN 0.945 nan 8.270 nan 0.000 0.493 65 Y N -3.557 116.749 120.300 0.010 0.000 2.702 65 Y HA 0.413 4.963 4.550 0.000 0.000 0.336 65 Y C -1.910 173.995 175.900 0.009 0.000 1.203 65 Y CA -1.514 56.593 58.100 0.011 0.000 1.072 65 Y CB 0.924 39.394 38.460 0.016 0.000 1.327 65 Y HN -0.216 nan 8.280 nan 0.000 0.456 66 D N 2.767 123.260 120.400 0.156 0.000 2.420 66 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 66 D C 0.675 177.081 176.300 0.178 0.000 1.185 66 D CA -0.256 53.786 54.000 0.070 0.000 0.904 66 D CB 2.356 43.171 40.800 0.026 0.000 1.102 66 D HN 0.677 nan 8.370 nan 0.000 0.534 67 I N 2.000 122.727 120.570 0.263 0.000 2.181 67 I HA -0.354 3.816 4.170 -0.000 0.000 0.247 67 I C 2.161 178.333 176.117 0.092 0.000 1.081 67 I CA 1.972 63.402 61.300 0.216 0.000 1.340 67 I CB 0.081 38.214 38.000 0.221 0.000 1.036 67 I HN 0.311 nan 8.210 nan 0.000 0.417 68 Q N 0.112 119.946 119.800 0.058 0.000 2.170 68 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 68 Q C 2.243 178.247 176.000 0.007 0.000 0.976 68 Q CA 1.488 57.303 55.803 0.019 0.000 0.858 68 Q CB -0.794 27.949 28.738 0.009 0.000 0.907 68 Q HN 0.693 nan 8.270 nan 0.000 0.433 69 G N 0.543 109.358 108.800 0.026 0.000 2.408 69 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.217 69 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.217 69 G C 1.564 176.474 174.900 0.017 0.000 1.150 69 G CA 0.422 45.532 45.100 0.018 0.000 0.776 69 G HN 0.293 nan 8.290 nan 0.000 0.542 70 I N 0.623 121.212 120.570 0.033 0.000 2.193 70 I HA -0.079 4.091 4.170 -0.000 0.000 0.240 70 I C 2.554 178.664 176.117 -0.011 0.000 1.084 70 I CA 0.444 61.755 61.300 0.019 0.000 1.365 70 I CB -0.138 37.874 38.000 0.021 0.000 1.064 70 I HN 0.038 nan 8.210 nan 0.000 0.410 71 I N 0.757 121.314 120.570 -0.020 0.000 2.179 71 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 71 I C 2.662 178.726 176.117 -0.089 0.000 1.088 71 I CA 1.618 62.887 61.300 -0.051 0.000 1.357 71 I CB -1.185 36.792 38.000 -0.039 0.000 1.051 71 I HN 0.257 nan 8.210 nan 0.000 0.409 72 R N 0.742 121.182 120.500 -0.100 0.000 2.115 72 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 72 R C 2.344 178.535 176.300 -0.183 0.000 1.111 72 R CA 1.351 57.336 56.100 -0.192 0.000 0.976 72 R CB -0.427 29.773 30.300 -0.167 0.000 0.870 72 R HN 0.406 nan 8.270 nan 0.000 0.445 73 G N 0.219 108.981 108.800 -0.063 0.000 2.443 73 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 73 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 73 G C 1.323 176.269 174.900 0.077 0.000 1.131 73 G CA 0.319 45.445 45.100 0.043 0.000 0.775 73 G HN 0.222 nan 8.290 nan 0.000 0.547 74 L N -0.073 121.146 121.223 -0.007 0.000 2.072 74 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 74 L C 3.083 179.915 176.870 -0.062 0.000 1.079 74 L CA 1.450 56.276 54.840 -0.023 0.000 0.752 74 L CB -0.450 41.578 42.059 -0.052 0.000 0.906 74 L HN 0.253 nan 8.230 nan 0.000 0.436 75 T N -0.761 113.718 114.554 -0.125 0.000 2.867 75 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 75 T C 1.638 176.281 174.700 -0.096 0.000 1.057 75 T CA 1.160 63.160 62.100 -0.167 0.000 1.136 75 T CB -0.170 68.535 68.868 -0.271 0.000 0.874 75 T HN 0.262 nan 8.240 nan 0.000 0.466 76 F N 2.470 122.264 119.950 -0.261 0.000 2.084 76 F HA 0.013 4.540 4.527 0.000 0.000 0.296 76 F C 2.242 178.032 175.800 -0.017 0.000 1.111 76 F CA 1.503 59.504 58.000 0.003 0.000 1.224 76 F CB -0.621 38.408 39.000 0.048 0.000 0.991 76 F HN 0.143 nan 8.300 nan 0.000 0.471 77 N N 0.826 119.456 118.700 -0.117 0.000 2.171 77 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 77 N C 2.156 177.511 175.510 -0.257 0.000 1.021 77 N CA 1.719 54.652 53.050 -0.195 0.000 0.854 77 N CB -0.272 38.258 38.487 0.072 0.000 0.994 77 N HN 0.368 nan 8.380 nan 0.000 0.426 78 I N 1.492 121.935 120.570 -0.213 0.000 2.226 78 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 78 I C 1.847 177.791 176.117 -0.289 0.000 1.100 78 I CA 0.872 61.999 61.300 -0.289 0.000 1.374 78 I CB -0.236 37.631 38.000 -0.222 0.000 1.057 78 I HN 0.095 nan 8.210 nan 0.000 0.413 79 N N 1.091 119.630 118.700 -0.268 0.000 2.188 79 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 79 N C 1.916 177.122 175.510 -0.506 0.000 1.018 79 N CA 1.460 54.347 53.050 -0.272 0.000 0.858 79 N CB -0.421 38.010 38.487 -0.094 0.000 0.989 79 N HN 0.406 nan 8.380 nan 0.000 0.426 80 G N 0.131 108.422 108.800 -0.848 0.000 2.440 80 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 80 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 80 G C 1.469 175.984 174.900 -0.642 0.000 1.154 80 G CA 1.435 45.607 45.100 -1.546 0.000 0.767 80 G HN 0.457 nan 8.290 nan 0.000 0.552 81 H N 0.677 119.491 119.070 -0.427 0.000 2.284 81 H HA 0.128 4.684 4.556 -0.000 0.000 0.304 81 H C 2.534 177.761 175.328 -0.168 0.000 1.069 81 H CA 1.828 57.792 56.048 -0.140 0.000 1.327 81 H CB -0.256 29.442 29.762 -0.106 0.000 1.387 81 H HN 0.269 nan 8.280 nan 0.000 0.498 82 K N 0.108 120.145 120.400 -0.605 0.000 2.063 82 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 82 K C 2.405 178.732 176.600 -0.455 0.000 1.048 82 K CA 1.674 57.634 56.287 -0.545 0.000 0.928 82 K CB -0.157 32.166 32.500 -0.296 0.000 0.713 82 K HN 0.293 nan 8.250 nan 0.000 0.442 83 L N -0.162 120.742 121.223 -0.533 0.000 2.093 83 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 83 L C 2.174 178.617 176.870 -0.712 0.000 1.085 83 L CA 1.343 55.718 54.840 -0.775 0.000 0.755 83 L CB -0.534 40.719 42.059 -1.344 0.000 0.904 83 L HN 0.279 nan 8.230 nan 0.000 0.435 84 H N -0.528 118.194 119.070 -0.578 0.000 2.428 84 H HA -0.026 4.530 4.556 -0.000 0.000 0.296 84 H C 2.284 177.230 175.328 -0.637 0.000 1.062 84 H CA 1.165 56.842 56.048 -0.619 0.000 1.350 84 H CB -0.015 29.270 29.762 -0.795 0.000 1.403 84 H HN 0.313 nan 8.280 nan 0.000 0.533 85 A N 0.619 123.287 122.820 -0.254 0.000 1.933 85 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 85 A C 2.227 179.828 177.584 0.028 0.000 1.175 85 A CA 1.249 53.345 52.037 0.098 0.000 0.628 85 A CB -0.685 18.331 19.000 0.026 0.000 0.814 85 A HN 0.344 nan 8.150 nan 0.000 0.444 86 L N -2.259 118.905 121.223 -0.097 0.000 2.109 86 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 86 L C 2.568 179.444 176.870 0.010 0.000 1.086 86 L CA 1.466 56.279 54.840 -0.044 0.000 0.760 86 L CB -0.631 41.364 42.059 -0.107 0.000 0.910 86 L HN 0.558 nan 8.230 nan 0.000 0.437 87 Y N 0.129 120.287 120.300 -0.237 0.000 2.097 87 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 87 Y C 2.226 178.105 175.900 -0.034 0.000 1.152 87 Y CA 1.355 59.337 58.100 -0.197 0.000 1.136 87 Y CB -0.712 37.502 38.460 -0.409 0.000 0.975 87 Y HN 0.076 nan 8.280 nan 0.000 0.498 88 W N 0.721 122.098 121.300 0.128 0.000 2.335 88 W HA -0.195 4.464 4.660 -0.000 0.000 0.311 88 W C 2.260 178.801 176.519 0.037 0.000 1.213 88 W CA 0.844 58.209 57.345 0.034 0.000 1.274 88 W CB -0.308 29.171 29.460 0.031 0.000 1.148 88 W HN 0.015 nan 8.180 nan 0.000 0.498 89 E N -0.037 120.307 120.200 0.239 0.000 2.338 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 89 E C 1.389 178.042 176.600 0.089 0.000 1.007 89 E CA 0.789 57.276 56.400 0.145 0.000 0.849 89 E CB -0.680 29.086 29.700 0.110 0.000 0.774 89 E HN 0.544 nan 8.360 nan 0.000 0.506 90 N N -0.175 118.560 118.700 0.057 0.000 2.461 90 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 90 N C 0.090 175.545 175.510 -0.092 0.000 1.134 90 N CA 0.034 53.075 53.050 -0.016 0.000 0.878 90 N CB 0.336 38.843 38.487 0.034 0.000 0.972 90 N HN 0.075 nan 8.380 nan 0.000 0.456 91 M N 0.162 119.751 119.600 -0.018 0.000 2.662 91 M HA 0.589 5.069 4.480 -0.000 0.000 0.310 91 M C -1.004 175.289 176.300 -0.011 0.000 1.204 91 M CA -0.719 54.526 55.300 -0.090 0.000 0.891 91 M CB 2.514 35.065 32.600 -0.082 0.000 1.732 91 M HN -0.179 nan 8.290 nan 0.000 0.467 92 A N 1.405 124.132 122.820 -0.154 0.000 2.606 92 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 92 A C -2.964 174.487 177.584 -0.222 0.000 1.082 92 A CA -1.561 50.390 52.037 -0.144 0.000 0.685 92 A CB 1.246 20.213 19.000 -0.054 0.000 1.284 92 A HN 0.441 nan 8.150 nan 0.000 0.408 93 P HA 0.080 nan 4.420 nan 0.000 0.265 93 P C 0.151 177.415 177.300 -0.060 0.000 1.187 93 P CA 0.405 63.419 63.100 -0.144 0.000 0.766 93 P CB 0.566 32.212 31.700 -0.091 0.000 0.820 94 S N 2.161 117.865 115.700 0.008 0.000 2.552 94 S HA 0.331 4.801 4.470 -0.000 0.000 0.289 94 S C 1.471 176.093 174.600 0.036 0.000 1.304 94 S CA 1.229 59.460 58.200 0.052 0.000 1.063 94 S CB -0.993 62.343 63.200 0.227 0.000 0.848 94 S HN 0.837 nan 8.310 nan 0.000 0.499 95 G N 4.568 113.381 108.800 0.022 0.000 2.376 95 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.208 95 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.208 95 G C 0.990 175.894 174.900 0.007 0.000 1.032 95 G CA 0.456 45.568 45.100 0.020 0.000 0.641 95 G HN 0.610 nan 8.290 nan 0.000 0.503 96 K N 1.844 122.242 120.400 -0.003 0.000 2.287 96 K HA 0.308 4.628 4.320 -0.000 0.000 0.199 96 K C 1.516 178.106 176.600 -0.017 0.000 1.061 96 K CA 1.394 57.678 56.287 -0.005 0.000 0.976 96 K CB -0.090 32.407 32.500 -0.005 0.000 0.898 96 K HN 0.559 nan 8.250 nan 0.000 0.492 97 G N -0.434 108.337 108.800 -0.049 0.000 2.557 97 G HA2 0.478 4.438 3.960 -0.000 0.000 0.302 97 G HA3 0.478 4.438 3.960 -0.000 0.000 0.302 97 G C -0.114 174.743 174.900 -0.070 0.000 1.311 97 G CA 0.054 45.094 45.100 -0.100 0.000 1.030 97 G HN 0.425 nan 8.290 nan 0.000 0.509 98 G N -1.822 106.909 108.800 -0.116 0.000 2.752 98 G HA2 0.449 4.409 3.960 -0.000 0.000 0.234 98 G HA3 0.449 4.409 3.960 -0.000 0.000 0.234 98 G C 0.976 175.988 174.900 0.187 0.000 1.367 98 G CA 0.651 45.752 45.100 0.003 0.000 0.879 98 G HN 2.817 nan 8.290 nan 0.000 0.563 99 G N -1.140 107.753 108.800 0.154 0.000 2.503 99 G HA2 0.151 4.111 3.960 -0.000 0.000 0.235 99 G HA3 0.151 4.111 3.960 -0.000 0.000 0.235 99 G C -0.089 174.724 174.900 -0.145 0.000 1.179 99 G CA 0.995 46.120 45.100 0.041 0.000 0.944 99 G HN 1.501 nan 8.290 nan 0.000 0.580 100 K N 1.354 121.476 120.400 -0.462 0.000 2.395 100 K HA 0.628 4.948 4.320 -0.000 0.000 0.247 100 K C -2.562 173.297 176.600 -1.234 0.000 0.973 100 K CA -1.499 54.110 56.287 -1.130 0.000 0.828 100 K CB 2.925 34.944 32.500 -0.801 0.000 1.272 100 K HN 0.492 nan 8.250 nan 0.000 0.439 101 P HA 0.264 nan 4.420 nan 0.000 0.278 101 P C -0.616 176.351 177.300 -0.554 0.000 1.258 101 P CA -0.286 62.179 63.100 -1.058 0.000 0.811 101 P CB 1.488 32.438 31.700 -1.250 0.000 1.063 102 G N -1.377 107.243 108.800 -0.299 0.000 3.243 102 G HA2 0.609 4.569 3.960 -0.000 0.000 0.248 102 G HA3 0.609 4.569 3.960 -0.000 0.000 0.248 102 G C 0.115 174.935 174.900 -0.133 0.000 1.267 102 G CA -0.252 44.728 45.100 -0.199 0.000 0.906 102 G HN 0.758 nan 8.290 nan 0.000 0.592 103 G N -0.528 108.216 108.800 -0.093 0.000 2.581 103 G HA2 0.134 4.094 3.960 -0.000 0.000 0.291 103 G HA3 0.134 4.094 3.960 -0.000 0.000 0.291 103 G C 1.523 176.381 174.900 -0.069 0.000 1.277 103 G CA 1.779 46.839 45.100 -0.066 0.000 0.959 103 G HN 1.877 nan 8.290 nan 0.000 0.554 104 A N -1.631 121.156 122.820 -0.056 0.000 1.969 104 A HA 0.202 4.521 4.320 -0.000 0.000 0.218 104 A C 2.567 180.112 177.584 -0.065 0.000 1.169 104 A CA 2.600 54.604 52.037 -0.055 0.000 0.635 104 A CB -0.333 18.634 19.000 -0.055 0.000 0.810 104 A HN 1.622 nan 8.150 nan 0.000 0.445 105 L N -0.087 121.092 121.223 -0.072 0.000 2.042 105 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 105 L C 2.625 179.420 176.870 -0.125 0.000 1.076 105 L CA 2.192 56.985 54.840 -0.077 0.000 0.749 105 L CB -0.885 41.153 42.059 -0.035 0.000 0.893 105 L HN 0.341 nan 8.230 nan 0.000 0.432 106 A N -1.200 121.523 122.820 -0.162 0.000 1.902 106 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 106 A C 2.174 179.693 177.584 -0.107 0.000 1.181 106 A CA 1.817 53.736 52.037 -0.196 0.000 0.623 106 A CB -0.840 18.029 19.000 -0.219 0.000 0.818 106 A HN 0.572 nan 8.150 nan 0.000 0.443 107 D N -0.086 120.270 120.400 -0.074 0.000 2.084 107 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 107 D C 2.005 178.302 176.300 -0.004 0.000 0.990 107 D CA 1.346 55.325 54.000 -0.035 0.000 0.826 107 D CB -0.099 40.684 40.800 -0.028 0.000 0.971 107 D HN 0.432 nan 8.370 nan 0.000 0.453 108 L N 0.738 121.962 121.223 0.002 0.000 2.083 108 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 108 L C 2.654 179.574 176.870 0.084 0.000 1.083 108 L CA 0.576 55.446 54.840 0.051 0.000 0.752 108 L CB -0.273 41.829 42.059 0.071 0.000 0.899 108 L HN 0.080 nan 8.230 nan 0.000 0.433 109 I N -0.049 120.538 120.570 0.028 0.000 2.226 109 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 109 I C 2.198 178.409 176.117 0.156 0.000 1.100 109 I CA 1.132 62.467 61.300 0.058 0.000 1.374 109 I CB -0.399 37.499 38.000 -0.171 0.000 1.057 109 I HN 0.372 nan 8.210 nan 0.000 0.413 110 N N 1.090 119.833 118.700 0.072 0.000 2.188 110 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 110 N C 1.732 177.287 175.510 0.075 0.000 1.018 110 N CA 1.233 54.326 53.050 0.073 0.000 0.858 110 N CB -0.186 38.318 38.487 0.027 0.000 0.989 110 N HN 0.397 nan 8.380 nan 0.000 0.426 111 K N 0.612 121.049 120.400 0.062 0.000 2.155 111 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 111 K C 1.757 178.374 176.600 0.028 0.000 1.052 111 K CA 0.856 57.168 56.287 0.042 0.000 0.948 111 K CB 0.086 32.608 32.500 0.038 0.000 0.728 111 K HN 0.291 nan 8.250 nan 0.000 0.448 112 Q N -1.380 118.449 119.800 0.048 0.000 2.396 112 Q HA 0.037 4.377 4.340 -0.000 0.000 0.220 112 Q C 0.671 176.505 176.000 -0.277 0.000 0.900 112 Q CA 0.631 56.375 55.803 -0.098 0.000 0.925 112 Q CB 0.519 29.204 28.738 -0.088 0.000 1.065 112 Q HN 0.318 nan 8.270 nan 0.000 0.535 113 Y N -1.712 118.641 120.300 0.089 0.000 2.453 113 Y HA 0.312 4.861 4.550 -0.000 0.000 0.247 113 Y C 1.459 177.405 175.900 0.076 0.000 1.124 113 Y CA 0.350 58.520 58.100 0.116 0.000 1.243 113 Y CB 1.409 39.998 38.460 0.215 0.000 1.213 113 Y HN 0.165 nan 8.280 nan 0.000 0.523 114 G N 0.544 109.441 108.800 0.162 0.000 2.383 114 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.229 114 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.229 114 G C 0.304 175.261 174.900 0.096 0.000 1.089 114 G CA 0.318 45.478 45.100 0.099 0.000 0.640 114 G HN 0.779 nan 8.290 nan 0.000 0.510 115 S N -1.676 114.104 115.700 0.134 0.000 2.611 115 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 115 S C 0.196 174.878 174.600 0.137 0.000 1.131 115 S CA 0.384 58.646 58.200 0.104 0.000 0.826 115 S CB 0.692 63.927 63.200 0.058 0.000 1.095 115 S HN 1.395 nan 8.310 nan 0.000 0.461 116 F N 1.843 121.770 119.950 -0.039 0.000 2.171 116 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 116 F C 1.729 177.508 175.800 -0.036 0.000 1.090 116 F CA 2.104 60.065 58.000 -0.065 0.000 1.293 116 F CB -0.528 38.355 39.000 -0.194 0.000 1.013 116 F HN 0.710 nan 8.300 nan 0.000 0.486 117 D N 0.051 120.304 120.400 -0.244 0.000 2.117 117 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 117 D C 2.234 178.362 176.300 -0.286 0.000 0.987 117 D CA 1.256 55.046 54.000 -0.351 0.000 0.829 117 D CB -0.323 40.384 40.800 -0.156 0.000 0.961 117 D HN 0.196 nan 8.370 nan 0.000 0.460 118 R N 0.634 121.065 120.500 -0.115 0.000 2.073 118 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 118 R C 2.087 178.365 176.300 -0.037 0.000 1.120 118 R CA 0.732 56.809 56.100 -0.038 0.000 0.967 118 R CB -1.201 29.140 30.300 0.069 0.000 0.862 118 R HN 0.160 nan 8.270 nan 0.000 0.436 119 F N 1.488 121.342 119.950 -0.160 0.000 2.095 119 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 119 F C 2.009 177.644 175.800 -0.274 0.000 1.104 119 F CA 2.169 59.999 58.000 -0.283 0.000 1.232 119 F CB -0.410 38.348 39.000 -0.403 0.000 0.987 119 F HN 0.064 nan 8.300 nan 0.000 0.475 120 K N -0.035 119.921 120.400 -0.740 0.000 2.063 120 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 120 K C 2.175 178.454 176.600 -0.536 0.000 1.048 120 K CA 1.908 57.603 56.287 -0.986 0.000 0.928 120 K CB -0.235 31.452 32.500 -1.355 0.000 0.713 120 K HN 0.483 nan 8.250 nan 0.000 0.442 121 Q N -0.147 119.429 119.800 -0.373 0.000 2.046 121 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 121 Q C 2.136 178.063 176.000 -0.122 0.000 0.975 121 Q CA 1.581 57.264 55.803 -0.200 0.000 0.836 121 Q CB 0.058 28.711 28.738 -0.142 0.000 0.896 121 Q HN 0.160 nan 8.270 nan 0.000 0.428 122 V N 0.402 120.246 119.914 -0.117 0.000 2.427 122 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 122 V C 1.878 177.930 176.094 -0.070 0.000 1.051 122 V CA 1.614 63.887 62.300 -0.044 0.000 1.048 122 V CB -0.535 31.336 31.823 0.080 0.000 0.666 122 V HN 0.294 nan 8.190 nan 0.000 0.456 123 F N 1.157 120.911 119.950 -0.327 0.000 2.146 123 F HA -0.170 4.357 4.527 0.000 0.000 0.298 123 F C 2.452 178.213 175.800 -0.064 0.000 1.096 123 F CA 2.099 59.955 58.000 -0.241 0.000 1.275 123 F CB -0.376 38.387 39.000 -0.395 0.000 1.008 123 F HN 0.093 nan 8.300 nan 0.000 0.480 124 T N -0.332 114.329 114.554 0.179 0.000 2.746 124 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 124 T C 1.852 176.524 174.700 -0.046 0.000 1.039 124 T CA 1.620 63.806 62.100 0.144 0.000 1.142 124 T CB -0.373 68.608 68.868 0.189 0.000 0.866 124 T HN 0.417 nan 8.240 nan 0.000 0.444 125 E N 0.395 120.556 120.200 -0.064 0.000 2.051 125 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 125 E C 2.128 178.653 176.600 -0.125 0.000 0.991 125 E CA 1.460 57.812 56.400 -0.081 0.000 0.799 125 E CB -0.073 29.591 29.700 -0.060 0.000 0.748 125 E HN 0.383 nan 8.360 nan 0.000 0.449 126 T N 0.546 114.996 114.554 -0.175 0.000 2.746 126 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 126 T C 1.858 176.382 174.700 -0.292 0.000 1.039 126 T CA 1.286 63.252 62.100 -0.222 0.000 1.142 126 T CB -0.288 68.419 68.868 -0.268 0.000 0.866 126 T HN 0.336 nan 8.240 nan 0.000 0.444 127 A N 2.243 124.821 122.820 -0.403 0.000 1.933 127 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 127 A C 2.170 179.599 177.584 -0.260 0.000 1.175 127 A CA 1.270 53.065 52.037 -0.404 0.000 0.628 127 A CB -0.469 18.246 19.000 -0.474 0.000 0.814 127 A HN 0.371 nan 8.150 nan 0.000 0.444 128 N N 0.195 118.779 118.700 -0.195 0.000 2.494 128 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 128 N C 1.713 177.146 175.510 -0.127 0.000 1.076 128 N CA 1.294 54.255 53.050 -0.148 0.000 0.908 128 N CB -0.114 38.307 38.487 -0.110 0.000 0.967 128 N HN 0.647 nan 8.380 nan 0.000 0.449 129 S N -0.070 115.551 115.700 -0.131 0.000 2.528 129 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 129 S C 0.798 175.334 174.600 -0.106 0.000 0.985 129 S CA -0.385 57.753 58.200 -0.104 0.000 0.914 129 S CB -0.256 62.888 63.200 -0.092 0.000 0.776 129 S HN 0.157 nan 8.310 nan 0.000 0.526 130 L N 4.762 125.905 121.223 -0.133 0.000 2.615 130 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 130 L C -2.358 174.443 176.870 -0.115 0.000 1.183 130 L CA -1.406 53.357 54.840 -0.128 0.000 0.933 130 L CB -0.226 41.736 42.059 -0.162 0.000 1.199 130 L HN 0.054 nan 8.230 nan 0.000 0.487 131 P HA 0.335 nan 4.420 nan 0.000 0.260 131 P C 0.235 177.466 177.300 -0.115 0.000 1.651 131 P CA 0.477 63.522 63.100 -0.091 0.000 1.139 131 P CB 0.030 31.688 31.700 -0.070 0.000 1.756 132 G N 2.611 111.330 108.800 -0.135 0.000 2.384 132 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.204 132 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.204 132 G C -0.528 174.208 174.900 -0.274 0.000 1.237 132 G CA -0.292 44.699 45.100 -0.183 0.000 1.060 132 G HN 0.610 nan 8.290 nan 0.000 0.514 133 T N -1.074 113.221 114.554 -0.432 0.000 2.909 133 T HA 0.863 5.213 4.350 -0.000 0.000 0.289 133 T C 0.843 175.139 174.700 -0.673 0.000 1.005 133 T CA 0.877 62.526 62.100 -0.753 0.000 1.084 133 T CB 1.592 69.625 68.868 -1.391 0.000 0.975 133 T HN 2.592 nan 8.240 nan 0.000 0.509 134 G N 0.538 108.985 108.800 -0.589 0.000 2.452 134 G HA2 0.430 4.390 3.960 -0.000 0.000 0.224 134 G HA3 0.430 4.390 3.960 -0.000 0.000 0.224 134 G C -2.410 172.336 174.900 -0.256 0.000 1.208 134 G CA -1.024 43.981 45.100 -0.159 0.000 0.946 134 G HN 0.736 nan 8.290 nan 0.000 0.481 135 W N -0.310 120.911 121.300 -0.132 0.000 3.083 135 W HA 0.798 5.457 4.660 -0.000 0.000 0.333 135 W C -0.077 176.158 176.519 -0.474 0.000 1.217 135 W CA -0.313 56.848 57.345 -0.306 0.000 1.170 135 W CB 2.210 31.457 29.460 -0.354 0.000 1.437 135 W HN 1.032 nan 8.180 nan 0.000 0.557 136 A N 1.829 124.477 122.820 -0.286 0.000 2.330 136 A HA 0.872 5.192 4.320 -0.000 0.000 0.313 136 A C -0.995 176.396 177.584 -0.322 0.000 1.124 136 A CA -0.709 51.067 52.037 -0.435 0.000 0.774 136 A CB 0.828 19.472 19.000 -0.592 0.000 1.198 136 A HN 1.075 nan 8.150 nan 0.000 0.465 137 V N 0.400 120.079 119.914 -0.391 0.000 3.130 137 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 137 V C -1.202 174.893 176.094 0.001 0.000 1.158 137 V CA -0.984 61.148 62.300 -0.280 0.000 1.029 137 V CB 1.760 33.103 31.823 -0.800 0.000 1.057 137 V HN 1.046 nan 8.190 nan 0.000 0.436 138 L N 2.770 124.033 121.223 0.066 0.000 2.319 138 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 138 L C -1.177 175.746 176.870 0.089 0.000 1.005 138 L CA -0.143 54.825 54.840 0.212 0.000 0.828 138 L CB 1.177 43.414 42.059 0.296 0.000 1.227 138 L HN 0.759 nan 8.230 nan 0.000 0.415 139 Y N 3.735 124.136 120.300 0.169 0.000 2.432 139 Y HA 0.403 4.953 4.550 -0.000 0.000 0.322 139 Y C -0.849 175.150 175.900 0.164 0.000 1.246 139 Y CA 0.018 58.191 58.100 0.122 0.000 1.268 139 Y CB 1.266 39.776 38.460 0.083 0.000 1.276 139 Y HN 0.536 nan 8.280 nan 0.000 0.499 140 Y N 2.121 122.544 120.300 0.206 0.000 2.376 140 Y HA 0.299 4.849 4.550 -0.000 0.000 0.326 140 Y C -0.965 174.949 175.900 0.023 0.000 0.970 140 Y CA -1.799 56.354 58.100 0.089 0.000 1.248 140 Y CB 0.536 39.007 38.460 0.019 0.000 1.117 140 Y HN 0.559 nan 8.280 nan 0.000 0.476 141 D N 3.799 123.896 120.400 -0.504 0.000 2.338 141 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 141 D C 1.162 177.049 176.300 -0.689 0.000 1.237 141 D CA 0.422 54.150 54.000 -0.453 0.000 0.883 141 D CB 1.223 41.865 40.800 -0.262 0.000 1.087 141 D HN 0.720 nan 8.370 nan 0.000 0.485 142 T N 0.702 114.977 114.554 -0.464 0.000 3.007 142 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 142 T C 1.424 176.037 174.700 -0.145 0.000 1.107 142 T CA 0.964 62.909 62.100 -0.258 0.000 1.118 142 T CB 0.008 68.877 68.868 0.001 0.000 0.889 142 T HN 0.566 nan 8.240 nan 0.000 0.506 143 E N 1.586 121.694 120.200 -0.152 0.000 2.033 143 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 143 E C 2.285 178.838 176.600 -0.079 0.000 0.979 143 E CA 1.244 57.593 56.400 -0.085 0.000 0.802 143 E CB 0.022 29.677 29.700 -0.075 0.000 0.763 143 E HN 0.693 nan 8.360 nan 0.000 0.449 144 S N -1.550 114.082 115.700 -0.113 0.000 2.492 144 S HA 0.237 4.707 4.470 -0.000 0.000 0.218 144 S C 1.572 176.130 174.600 -0.070 0.000 1.016 144 S CA 0.573 58.729 58.200 -0.075 0.000 0.916 144 S CB 0.822 63.983 63.200 -0.064 0.000 0.791 144 S HN 0.507 nan 8.310 nan 0.000 0.513 145 G N 1.543 110.241 108.800 -0.169 0.000 2.176 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 145 G C -0.260 174.637 174.900 -0.005 0.000 0.979 145 G CA -0.066 44.981 45.100 -0.088 0.000 0.641 145 G HN 0.519 nan 8.290 nan 0.000 0.530 146 N N 0.199 118.861 118.700 -0.063 0.000 2.530 146 N HA 0.418 5.158 4.740 -0.000 0.000 0.273 146 N C 0.442 176.025 175.510 0.122 0.000 1.173 146 N CA -0.119 52.957 53.050 0.044 0.000 0.967 146 N CB 0.930 39.433 38.487 0.026 0.000 1.109 146 N HN 0.252 nan 8.380 nan 0.000 0.453 147 L N 2.278 123.655 121.223 0.256 0.000 2.328 147 L HA 0.150 4.490 4.340 -0.000 0.000 0.280 147 L C 0.405 177.509 176.870 0.390 0.000 1.111 147 L CA -0.487 54.565 54.840 0.353 0.000 0.909 147 L CB 0.268 42.558 42.059 0.385 0.000 1.277 147 L HN 0.332 nan 8.230 nan 0.000 0.433 148 Q N 3.466 123.462 119.800 0.328 0.000 2.314 148 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 148 Q C -0.499 175.733 176.000 0.386 0.000 0.975 148 Q CA 0.029 56.030 55.803 0.331 0.000 0.933 148 Q CB 0.906 29.793 28.738 0.248 0.000 1.195 148 Q HN 0.469 nan 8.270 nan 0.000 0.426 149 I N 4.038 124.828 120.570 0.367 0.000 2.638 149 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 149 I C -0.020 176.199 176.117 0.170 0.000 1.088 149 I CA -0.386 61.089 61.300 0.291 0.000 1.397 149 I CB 0.860 39.023 38.000 0.272 0.000 1.414 149 I HN 0.685 nan 8.210 nan 0.000 0.566 150 M N 5.048 124.668 119.600 0.033 0.000 2.471 150 M HA 0.320 4.800 4.480 -0.000 0.000 0.284 150 M C -1.157 175.041 176.300 -0.169 0.000 1.203 150 M CA -0.412 54.901 55.300 0.022 0.000 0.915 150 M CB 2.063 34.801 32.600 0.230 0.000 1.734 150 M HN 0.549 nan 8.290 nan 0.000 0.485 151 T N 1.000 115.510 114.554 -0.073 0.000 2.797 151 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 151 T C -0.580 174.201 174.700 0.136 0.000 0.991 151 T CA -0.464 61.567 62.100 -0.115 0.000 0.979 151 T CB 0.416 69.217 68.868 -0.113 0.000 0.943 151 T HN 0.475 nan 8.240 nan 0.000 0.444 152 F N 0.964 120.900 119.950 -0.023 0.000 2.397 152 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 152 F C 1.033 176.838 175.800 0.009 0.000 1.090 152 F CA -1.301 56.710 58.000 0.018 0.000 1.065 152 F CB 1.554 40.579 39.000 0.042 0.000 1.184 152 F HN 0.507 nan 8.300 nan 0.000 0.499 153 E N 2.045 122.336 120.200 0.152 0.000 2.166 153 E HA 0.177 4.527 4.350 -0.000 0.000 0.275 153 E C -0.204 176.345 176.600 -0.086 0.000 0.941 153 E CA -0.619 55.770 56.400 -0.020 0.000 0.784 153 E CB 1.483 31.139 29.700 -0.074 0.000 1.115 153 E HN 0.573 nan 8.360 nan 0.000 0.399 154 N N 1.012 119.645 118.700 -0.111 0.000 1.673 154 N HA -0.249 4.491 4.740 -0.000 0.000 0.120 154 N C 0.094 175.718 175.510 0.189 0.000 0.843 154 N CA 1.090 54.125 53.050 -0.025 0.000 0.859 154 N CB -0.445 37.852 38.487 -0.316 0.000 0.883 154 N HN 0.685 nan 8.380 nan 0.000 0.676 155 H N -0.174 119.126 119.070 0.383 0.000 2.592 155 H HA 0.175 4.730 4.556 -0.000 0.000 0.265 155 H C 1.017 176.490 175.328 0.242 0.000 0.955 155 H CA 1.257 57.516 56.048 0.352 0.000 1.175 155 H CB 0.011 29.881 29.762 0.180 0.000 1.433 155 H HN 0.478 nan 8.280 nan 0.000 0.537 156 F N -0.351 119.740 119.950 0.236 0.000 2.724 156 F HA 0.450 4.977 4.527 -0.000 0.000 0.310 156 F C -0.119 175.630 175.800 -0.086 0.000 1.107 156 F CA -0.753 57.219 58.000 -0.046 0.000 1.218 156 F CB 0.189 39.169 39.000 -0.033 0.000 1.042 156 F HN -0.239 nan 8.300 nan 0.000 0.540 157 Q N 1.079 120.784 119.800 -0.158 0.000 2.337 157 Q HA 0.431 4.771 4.340 -0.000 0.000 0.266 157 Q C -0.331 175.685 176.000 0.028 0.000 1.023 157 Q CA -0.798 54.969 55.803 -0.060 0.000 0.829 157 Q CB 1.490 30.142 28.738 -0.144 0.000 1.306 157 Q HN 0.239 nan 8.270 nan 0.000 0.449 158 N N -0.365 118.371 118.700 0.059 0.000 2.994 158 N HA -0.153 4.587 4.740 -0.000 0.000 0.221 158 N C -0.835 174.759 175.510 0.141 0.000 0.900 158 N CA 0.734 53.856 53.050 0.121 0.000 1.008 158 N CB -1.363 37.248 38.487 0.207 0.000 1.053 158 N HN 0.684 nan 8.380 nan 0.000 0.580 159 H N 0.419 119.331 119.070 -0.262 0.000 2.822 159 H HA 0.242 4.798 4.556 -0.000 0.000 0.373 159 H C 0.661 175.997 175.328 0.012 0.000 1.223 159 H CA 0.238 56.168 56.048 -0.198 0.000 1.436 159 H CB 0.967 30.543 29.762 -0.310 0.000 1.439 159 H HN 0.060 nan 8.280 nan 0.000 0.618 160 I N 1.138 121.785 120.570 0.129 0.000 2.406 160 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 160 I C 0.227 176.256 176.117 -0.147 0.000 0.999 160 I CA -0.780 60.444 61.300 -0.127 0.000 1.124 160 I CB 1.623 39.366 38.000 -0.428 0.000 1.289 160 I HN 0.603 nan 8.210 nan 0.000 0.441 161 A N 4.753 127.522 122.820 -0.085 0.000 2.565 161 A HA 0.061 4.381 4.320 -0.000 0.000 0.237 161 A C 1.142 178.679 177.584 -0.078 0.000 1.053 161 A CA 0.526 52.528 52.037 -0.058 0.000 0.755 161 A CB -0.164 18.810 19.000 -0.043 0.000 0.980 161 A HN 0.999 nan 8.150 nan 0.000 0.506 162 E N -0.723 119.460 120.200 -0.028 0.000 3.995 162 E HA -0.316 4.034 4.350 -0.000 0.000 0.268 162 E C 0.549 177.132 176.600 -0.028 0.000 0.683 162 E CA 1.534 57.928 56.400 -0.011 0.000 1.090 162 E CB -1.967 27.729 29.700 -0.007 0.000 1.600 162 E HN 0.930 nan 8.360 nan 0.000 0.413 163 I N 0.026 120.529 120.570 -0.111 0.000 2.779 163 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 163 I C -1.826 174.277 176.117 -0.022 0.000 1.134 163 I CA -1.953 59.264 61.300 -0.139 0.000 1.398 163 I CB 0.030 37.872 38.000 -0.264 0.000 1.404 163 I HN -0.253 nan 8.210 nan 0.000 0.587 164 P HA 0.299 nan 4.420 nan 0.000 0.275 164 P C -0.694 176.709 177.300 0.170 0.000 1.227 164 P CA -0.030 63.026 63.100 -0.072 0.000 0.781 164 P CB 1.271 32.605 31.700 -0.608 0.000 0.906 165 I N 3.868 124.519 120.570 0.136 0.000 2.315 165 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 165 I C 1.585 177.726 176.117 0.039 0.000 1.006 165 I CA -0.601 60.726 61.300 0.044 0.000 1.265 165 I CB 1.013 38.971 38.000 -0.070 0.000 1.387 165 I HN 0.220 nan 8.210 nan 0.000 0.475 166 I N 6.350 126.952 120.570 0.055 0.000 2.628 166 I HA 0.184 4.354 4.170 -0.000 0.000 0.255 166 I C 0.583 176.719 176.117 0.030 0.000 1.119 166 I CA 0.943 62.284 61.300 0.069 0.000 1.448 166 I CB -0.188 37.880 38.000 0.114 0.000 1.133 166 I HN 0.367 nan 8.210 nan 0.000 0.438 167 L N 1.155 122.390 121.223 0.021 0.000 2.386 167 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 167 L C -0.977 175.905 176.870 0.020 0.000 0.993 167 L CA -0.420 54.431 54.840 0.018 0.000 0.819 167 L CB 3.348 45.411 42.059 0.006 0.000 1.294 167 L HN -0.055 nan 8.230 nan 0.000 0.414 168 I N 3.636 124.253 120.570 0.078 0.000 2.571 168 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 168 I C -1.942 174.225 176.117 0.083 0.000 1.115 168 I CA -0.679 60.642 61.300 0.035 0.000 1.045 168 I CB 2.260 40.250 38.000 -0.016 0.000 1.238 168 I HN 0.459 nan 8.210 nan 0.000 0.424 169 L N 7.679 128.811 121.223 -0.152 0.000 2.349 169 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 169 L C -0.884 175.743 176.870 -0.405 0.000 0.996 169 L CA -0.070 54.463 54.840 -0.512 0.000 0.825 169 L CB 1.380 42.737 42.059 -1.170 0.000 1.243 169 L HN 0.527 nan 8.230 nan 0.000 0.412 170 D N 3.574 123.558 120.400 -0.695 0.000 2.371 170 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 170 D C -0.076 175.807 176.300 -0.695 0.000 1.193 170 D CA 0.450 53.637 54.000 -1.356 0.000 0.881 170 D CB 0.869 40.605 40.800 -1.773 0.000 1.143 170 D HN 0.696 nan 8.370 nan 0.000 0.473 171 E N 2.996 122.776 120.200 -0.701 0.000 2.685 171 E HA 0.079 4.428 4.350 -0.000 0.000 0.208 171 E C -0.338 176.076 176.600 -0.310 0.000 0.996 171 E CA -0.563 55.648 56.400 -0.316 0.000 1.054 171 E CB 0.330 29.862 29.700 -0.279 0.000 1.075 171 E HN 0.353 nan 8.360 nan 0.000 0.460 172 F N 1.450 120.965 119.950 -0.724 0.000 2.382 172 F HA 0.091 4.617 4.527 -0.000 0.000 0.331 172 F C 1.718 177.045 175.800 -0.789 0.000 1.121 172 F CA -0.015 57.551 58.000 -0.724 0.000 1.183 172 F CB 0.916 39.312 39.000 -1.006 0.000 1.207 172 F HN -0.009 nan 8.300 nan 0.000 0.555 173 E N 0.504 120.384 120.200 -0.534 0.000 2.209 173 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 173 E C 1.894 178.020 176.600 -0.789 0.000 0.993 173 E CA 1.379 57.306 56.400 -0.788 0.000 0.819 173 E CB -0.334 29.110 29.700 -0.426 0.000 0.745 173 E HN 0.684 nan 8.360 nan 0.000 0.477 174 H N -0.516 118.303 119.070 -0.417 0.000 2.521 174 H HA 0.154 4.710 4.556 -0.000 0.000 0.286 174 H C 1.734 176.776 175.328 -0.477 0.000 1.034 174 H CA 0.862 56.678 56.048 -0.387 0.000 1.278 174 H CB 0.008 29.482 29.762 -0.480 0.000 1.386 174 H HN 0.119 nan 8.280 nan 0.000 0.567 175 A N 0.780 123.179 122.820 -0.701 0.000 2.167 175 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 175 A C 1.315 178.739 177.584 -0.267 0.000 1.151 175 A CA 0.878 52.681 52.037 -0.390 0.000 0.735 175 A CB -0.540 18.256 19.000 -0.340 0.000 0.802 175 A HN 0.759 nan 8.150 nan 0.000 0.467 176 Y N -7.679 112.426 120.300 -0.325 0.000 2.532 176 Y HA 0.294 4.844 4.550 -0.000 0.000 0.282 176 Y C 1.396 177.323 175.900 0.044 0.000 1.013 176 Y CA -0.635 57.338 58.100 -0.212 0.000 1.159 176 Y CB -0.372 37.629 38.460 -0.764 0.000 1.393 176 Y HN -0.021 nan 8.280 nan 0.000 0.580 177 Y N 1.930 121.994 120.300 -0.393 0.000 2.102 177 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 177 Y C 2.188 178.105 175.900 0.028 0.000 1.178 177 Y CA 2.737 60.759 58.100 -0.129 0.000 1.146 177 Y CB -0.316 38.003 38.460 -0.236 0.000 0.968 177 Y HN 0.236 nan 8.280 nan 0.000 0.504 178 L N -0.432 120.881 121.223 0.151 0.000 2.129 178 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 178 L C 2.501 179.385 176.870 0.024 0.000 1.087 178 L CA 2.005 56.908 54.840 0.105 0.000 0.757 178 L CB -0.409 41.715 42.059 0.109 0.000 0.896 178 L HN 0.377 nan 8.230 nan 0.000 0.434 179 Q N -1.446 118.360 119.800 0.010 0.000 2.387 179 Q HA -0.069 4.271 4.340 -0.000 0.000 0.212 179 Q C 1.558 177.382 176.000 -0.292 0.000 0.925 179 Q CA 0.570 56.275 55.803 -0.162 0.000 0.901 179 Q CB 0.271 28.869 28.738 -0.233 0.000 1.020 179 Q HN 0.471 nan 8.270 nan 0.000 0.545 180 Y N 0.185 120.507 120.300 0.036 0.000 2.458 180 Y HA 0.236 4.785 4.550 -0.000 0.000 0.256 180 Y C 0.575 176.398 175.900 -0.128 0.000 1.159 180 Y CA -0.182 57.923 58.100 0.009 0.000 1.261 180 Y CB 0.658 39.167 38.460 0.082 0.000 1.119 180 Y HN 0.003 nan 8.280 nan 0.000 0.524 181 K N 0.457 120.710 120.400 -0.245 0.000 1.867 181 K HA -0.317 4.003 4.320 -0.000 0.000 0.140 181 K C 0.857 177.041 176.600 -0.694 0.000 1.408 181 K CA 1.793 57.587 56.287 -0.821 0.000 0.461 181 K CB -1.312 30.963 32.500 -0.375 0.000 0.594 181 K HN 0.428 nan 8.250 nan 0.000 0.888 182 N N 0.927 119.436 118.700 -0.318 0.000 2.461 182 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 182 N C -0.166 175.361 175.510 0.029 0.000 1.134 182 N CA 0.680 53.746 53.050 0.027 0.000 0.878 182 N CB 0.210 38.753 38.487 0.093 0.000 0.972 182 N HN 0.207 nan 8.380 nan 0.000 0.456 183 K N 1.710 122.109 120.400 -0.003 0.000 2.737 183 K HA 0.137 4.457 4.320 -0.000 0.000 0.251 183 K C 1.294 177.794 176.600 -0.166 0.000 1.280 183 K CA -0.257 56.016 56.287 -0.022 0.000 1.219 183 K CB -0.092 32.443 32.500 0.059 0.000 1.587 183 K HN 0.143 nan 8.250 nan 0.000 0.279 184 R N 0.738 121.052 120.500 -0.310 0.000 2.103 184 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 184 R C 1.515 177.580 176.300 -0.392 0.000 1.142 184 R CA 1.889 57.586 56.100 -0.673 0.000 0.960 184 R CB -0.063 29.925 30.300 -0.519 0.000 0.858 184 R HN 0.434 nan 8.270 nan 0.000 0.439 185 A N 1.150 123.837 122.820 -0.222 0.000 1.978 185 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 185 A C 1.591 179.096 177.584 -0.131 0.000 1.170 185 A CA 1.879 53.827 52.037 -0.149 0.000 0.636 185 A CB -0.397 18.551 19.000 -0.086 0.000 0.810 185 A HN 0.403 nan 8.150 nan 0.000 0.448 186 D N -1.838 118.486 120.400 -0.127 0.000 2.178 186 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 186 D C 1.603 177.733 176.300 -0.283 0.000 0.974 186 D CA 1.380 55.334 54.000 -0.077 0.000 0.841 186 D CB -0.377 40.479 40.800 0.093 0.000 0.953 186 D HN 0.666 nan 8.370 nan 0.000 0.478 187 Y N 1.649 121.509 120.300 -0.734 0.000 2.200 187 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 187 Y C 2.060 177.746 175.900 -0.357 0.000 1.137 187 Y CA 0.949 58.499 58.100 -0.915 0.000 1.163 187 Y CB -0.444 37.446 38.460 -0.950 0.000 0.988 187 Y HN -0.218 nan 8.280 nan 0.000 0.518 188 V N 1.236 120.844 119.914 -0.511 0.000 2.407 188 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 188 V C 2.226 178.261 176.094 -0.100 0.000 1.055 188 V CA 2.208 64.246 62.300 -0.437 0.000 1.049 188 V CB -1.068 30.607 31.823 -0.247 0.000 0.662 188 V HN 0.531 nan 8.190 nan 0.000 0.455 189 N N 0.631 119.340 118.700 0.015 0.000 2.120 189 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 189 N C 1.731 177.364 175.510 0.205 0.000 1.024 189 N CA 1.591 54.766 53.050 0.208 0.000 0.852 189 N CB -0.316 38.243 38.487 0.120 0.000 1.003 189 N HN 0.392 nan 8.380 nan 0.000 0.424 190 A N -0.711 122.164 122.820 0.092 0.000 1.969 190 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 190 A C 1.990 179.569 177.584 -0.008 0.000 1.169 190 A CA 1.184 53.312 52.037 0.151 0.000 0.635 190 A CB -1.370 17.838 19.000 0.348 0.000 0.810 190 A HN 0.705 nan 8.150 nan 0.000 0.445 191 W N -0.242 120.875 121.300 -0.304 0.000 2.342 191 W HA -0.223 4.437 4.660 0.000 0.000 0.297 191 W C 1.616 177.909 176.519 -0.377 0.000 1.213 191 W CA 1.756 58.847 57.345 -0.424 0.000 1.251 191 W CB -0.571 28.468 29.460 -0.703 0.000 1.136 191 W HN 0.465 nan 8.180 nan 0.000 0.526 192 W N 0.792 121.919 121.300 -0.289 0.000 2.387 192 W HA -0.207 4.453 4.660 -0.000 0.000 0.272 192 W C 2.034 178.302 176.519 -0.418 0.000 1.224 192 W CA 1.142 58.244 57.345 -0.405 0.000 1.210 192 W CB -0.844 28.570 29.460 -0.078 0.000 1.125 192 W HN -0.136 nan 8.180 nan 0.000 0.572 193 N N 0.061 118.577 118.700 -0.307 0.000 2.494 193 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 193 N C 1.287 176.519 175.510 -0.464 0.000 1.076 193 N CA 1.540 54.312 53.050 -0.464 0.000 0.908 193 N CB 0.076 37.932 38.487 -1.051 0.000 0.967 193 N HN 0.249 nan 8.380 nan 0.000 0.449 194 V N -3.086 116.521 119.914 -0.512 0.000 3.346 194 V HA 0.293 4.413 4.120 -0.000 0.000 0.309 194 V C 0.584 176.362 176.094 -0.527 0.000 1.457 194 V CA -0.380 61.676 62.300 -0.406 0.000 1.069 194 V CB -0.024 31.637 31.823 -0.270 0.000 0.944 194 V HN -0.274 nan 8.190 nan 0.000 0.449 195 V N 2.953 122.402 119.914 -0.775 0.000 2.585 195 V HA 0.154 4.274 4.120 -0.000 0.000 0.296 195 V C 0.779 176.427 176.094 -0.744 0.000 1.035 195 V CA 0.436 62.141 62.300 -0.993 0.000 1.084 195 V CB 0.738 31.676 31.823 -1.475 0.000 0.953 195 V HN 0.606 nan 8.190 nan 0.000 0.483 196 N N 4.171 122.536 118.700 -0.558 0.000 2.807 196 N HA 0.114 4.854 4.740 -0.000 0.000 0.259 196 N C 0.628 175.958 175.510 -0.301 0.000 1.149 196 N CA -0.117 52.746 53.050 -0.312 0.000 1.042 196 N CB 0.099 38.498 38.487 -0.146 0.000 1.367 196 N HN 0.717 nan 8.380 nan 0.000 0.516 197 W N 1.101 122.336 121.300 -0.108 0.000 2.374 197 W HA -0.108 4.552 4.660 0.000 0.000 0.288 197 W C 1.564 178.037 176.519 -0.077 0.000 1.218 197 W CA 0.032 57.314 57.345 -0.105 0.000 1.245 197 W CB 0.262 29.634 29.460 -0.148 0.000 1.126 197 W HN 0.369 nan 8.180 nan 0.000 0.545 198 D N 0.055 120.530 120.400 0.126 0.000 2.097 198 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 198 D C 2.266 178.596 176.300 0.050 0.000 0.989 198 D CA 1.914 55.957 54.000 0.071 0.000 0.827 198 D CB -0.889 39.937 40.800 0.043 0.000 0.966 198 D HN 0.090 nan 8.370 nan 0.000 0.456 199 A N 0.930 123.767 122.820 0.028 0.000 1.902 199 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 199 A C 2.295 179.900 177.584 0.035 0.000 1.181 199 A CA 2.245 54.298 52.037 0.026 0.000 0.623 199 A CB -0.740 18.268 19.000 0.013 0.000 0.818 199 A HN 0.233 nan 8.150 nan 0.000 0.443 200 A N -0.266 122.571 122.820 0.028 0.000 1.933 200 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 200 A C 1.975 179.607 177.584 0.080 0.000 1.175 200 A CA 2.167 54.236 52.037 0.053 0.000 0.628 200 A CB -0.451 18.582 19.000 0.056 0.000 0.814 200 A HN 0.546 nan 8.150 nan 0.000 0.444 201 E N 0.478 120.730 120.200 0.087 0.000 2.077 201 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 201 E C 1.893 178.512 176.600 0.032 0.000 0.989 201 E CA 1.861 58.292 56.400 0.052 0.000 0.800 201 E CB -0.260 29.466 29.700 0.044 0.000 0.746 201 E HN 0.617 nan 8.360 nan 0.000 0.452 202 K N 0.160 120.582 120.400 0.037 0.000 2.057 202 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 202 K C 2.284 178.911 176.600 0.045 0.000 1.049 202 K CA 1.467 57.771 56.287 0.029 0.000 0.931 202 K CB -0.160 32.357 32.500 0.029 0.000 0.714 202 K HN 0.033 nan 8.250 nan 0.000 0.440 203 K N 1.121 121.567 120.400 0.076 0.000 2.057 203 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 203 K C 2.149 178.869 176.600 0.201 0.000 1.049 203 K CA 0.858 57.230 56.287 0.142 0.000 0.931 203 K CB -0.091 32.503 32.500 0.157 0.000 0.714 203 K HN -0.014 nan 8.250 nan 0.000 0.440 204 L N 1.500 122.789 121.223 0.109 0.000 2.012 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 204 L C 2.200 179.076 176.870 0.011 0.000 1.073 204 L CA 1.759 56.616 54.840 0.029 0.000 0.748 204 L CB -0.598 41.411 42.059 -0.084 0.000 0.891 204 L HN 0.265 nan 8.230 nan 0.000 0.431 205 Q N 0.205 120.001 119.800 -0.006 0.000 2.152 205 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 205 Q C 2.239 178.210 176.000 -0.047 0.000 0.985 205 Q CA 1.889 57.674 55.803 -0.029 0.000 0.863 205 Q CB -0.354 28.369 28.738 -0.024 0.000 0.904 205 Q HN 0.608 nan 8.270 nan 0.000 0.422 206 K N -0.408 119.944 120.400 -0.079 0.000 2.160 206 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 206 K C 1.391 177.749 176.600 -0.403 0.000 1.047 206 K CA 1.334 57.459 56.287 -0.270 0.000 0.930 206 K CB -0.107 32.140 32.500 -0.421 0.000 0.720 206 K HN 0.298 nan 8.250 nan 0.000 0.450 207 Y N -0.027 120.283 120.300 0.016 0.000 2.485 207 Y HA 0.193 4.742 4.550 -0.000 0.000 0.260 207 Y C -0.135 175.797 175.900 0.054 0.000 1.173 207 Y CA -0.619 57.529 58.100 0.079 0.000 1.252 207 Y CB 0.237 38.818 38.460 0.202 0.000 1.123 207 Y HN -0.162 nan 8.280 nan 0.000 0.524 208 L N 0.000 121.257 121.223 0.057 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.853 54.840 0.021 0.000 0.813 208 L CB 0.000 42.105 42.059 0.077 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502