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_A 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 61.201 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 3.778 123.399 119.800 -0.297 0.000 2.874 5 Q HA 0.554 4.891 4.340 -0.005 0.000 0.303 5 Q C -2.152 173.613 176.000 -0.392 0.000 0.876 5 Q CA -1.020 54.588 55.803 -0.324 0.000 0.765 5 Q CB 1.704 30.358 28.738 -0.141 0.000 1.478 5 Q HN 0.655 nan 8.270 nan 0.000 0.434 6 F N 0.562 120.483 119.950 -0.049 0.000 2.458 6 F HA 0.531 5.055 4.527 -0.005 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 2.092 41.057 39.000 -0.059 0.000 1.170 6 F HN 0.429 nan 8.300 nan 0.000 0.478 7 K N 2.537 122.988 120.400 0.084 0.000 2.270 7 K HA 0.197 4.514 4.320 -0.005 0.000 0.276 7 K C -0.437 176.072 176.600 -0.152 0.000 1.023 7 K CA -0.678 55.583 56.287 -0.044 0.000 0.955 7 K CB 0.615 33.072 32.500 -0.072 0.000 0.975 7 K HN 0.386 nan 8.250 nan 0.000 0.471 8 K N 2.509 122.827 120.400 -0.136 0.000 2.098 8 K HA 0.168 4.485 4.320 -0.005 0.000 0.257 8 K C -0.487 175.961 176.600 -0.254 0.000 0.999 8 K CA -0.245 55.945 56.287 -0.163 0.000 0.924 8 K CB 0.478 32.950 32.500 -0.046 0.000 1.028 8 K HN 0.442 nan 8.250 nan 0.000 0.466 9 Y N 0.711 120.977 120.300 -0.057 0.000 2.307 9 Y HA 0.161 4.708 4.550 -0.006 0.000 0.324 9 Y C 0.723 176.537 175.900 -0.143 0.000 1.238 9 Y CA -0.006 58.020 58.100 -0.122 0.000 1.280 9 Y CB 1.057 39.356 38.460 -0.267 0.000 1.248 9 Y HN 0.384 nan 8.280 nan 0.000 0.508 10 E N 1.753 121.977 120.200 0.040 0.000 2.238 10 E HA 0.289 4.636 4.350 -0.005 0.000 0.267 10 E C -1.603 174.997 176.600 0.001 0.000 0.887 10 E CA -1.271 55.132 56.400 0.006 0.000 0.769 10 E CB 2.472 32.194 29.700 0.038 0.000 1.187 10 E HN 0.341 nan 8.360 nan 0.000 0.416 11 L N 5.214 126.409 121.223 -0.047 0.000 2.418 11 L HA 0.214 4.551 4.340 -0.005 0.000 0.274 11 L C -2.136 174.768 176.870 0.056 0.000 1.135 11 L CA -1.075 53.719 54.840 -0.078 0.000 0.870 11 L CB 0.056 41.988 42.059 -0.211 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 -2.831 174.591 177.300 0.204 0.000 1.240 12 P CA -1.448 61.776 63.100 0.207 0.000 0.798 12 P CB 0.302 32.179 31.700 0.295 0.000 0.979 13 P HA 0.145 nan 4.420 nan 0.000 0.275 13 P C -0.331 176.855 177.300 -0.190 0.000 1.228 13 P CA -0.464 62.639 63.100 0.006 0.000 0.786 13 P CB 0.634 32.321 31.700 -0.021 0.000 0.927 14 L N 5.715 126.612 121.223 -0.544 0.000 2.455 14 L HA 0.150 4.487 4.340 -0.005 0.000 0.272 14 L C -1.145 175.351 176.870 -0.622 0.000 1.174 14 L CA -1.458 52.863 54.840 -0.864 0.000 0.869 14 L CB -0.157 41.158 42.059 -1.240 0.000 1.130 14 L HN 0.331 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 0.656 63.467 63.100 -0.482 0.000 0.768 15 P CB -0.164 31.340 31.700 -0.327 0.000 1.020 16 Y N -3.522 116.705 120.300 -0.121 0.000 2.818 16 Y HA 0.586 5.132 4.550 -0.006 0.000 0.341 16 Y C -0.443 175.384 175.900 -0.123 0.000 1.283 16 Y CA -2.490 55.555 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 -0.461 nan 8.280 nan 0.000 0.448 17 K N 1.782 122.294 120.400 0.185 0.000 2.319 17 K HA 0.286 4.603 4.320 -0.005 0.000 0.265 17 K C 1.225 177.899 176.600 0.124 0.000 1.000 17 K CA 0.277 56.615 56.287 0.084 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 -1.275 119.324 120.570 0.048 0.000 2.700 18 I HA -0.180 3.987 4.170 -0.005 0.000 0.261 18 I C 0.521 176.685 176.117 0.079 0.000 1.219 18 I CA 1.385 62.720 61.300 0.057 0.000 1.463 18 I CB -0.244 37.776 38.000 0.035 0.000 1.092 18 I HN 0.512 nan 8.210 nan 0.000 0.452 19 D N 1.346 121.781 120.400 0.057 0.000 2.395 19 D HA 0.177 4.814 4.640 -0.005 0.000 0.213 19 D C 1.754 178.063 176.300 0.016 0.000 1.110 19 D CA 0.480 54.505 54.000 0.042 0.000 0.835 19 D CB 0.204 41.022 40.800 0.031 0.000 0.965 19 D HN 0.353 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 4.371 4.320 -0.005 0.000 0.218 20 A C 1.977 179.489 177.584 -0.120 0.000 1.154 20 A CA 0.566 52.558 52.037 -0.075 0.000 0.679 20 A CB -0.541 18.386 19.000 -0.121 0.000 0.795 20 A HN 0.342 nan 8.150 nan 0.000 0.458 21 L N -0.699 120.470 121.223 -0.088 0.000 2.607 21 L HA 0.164 4.501 4.340 -0.005 0.000 0.228 21 L C 0.587 177.521 176.870 0.107 0.000 1.123 21 L CA -0.258 54.577 54.840 -0.008 0.000 0.890 21 L CB -0.150 41.919 42.059 0.017 0.000 1.103 21 L HN 0.318 nan 8.230 nan 0.000 0.468 22 E N 1.673 121.898 120.200 0.043 0.000 2.390 22 E HA 0.032 4.378 4.350 -0.005 0.000 0.261 22 E C -1.407 175.124 176.600 -0.116 0.000 1.076 22 E CA -1.134 55.261 56.400 -0.009 0.000 0.905 22 E CB 0.813 30.504 29.700 -0.016 0.000 0.984 22 E HN -0.059 nan 8.360 nan 0.000 0.427 23 P HA -0.020 nan 4.420 nan 0.000 0.257 23 P C -0.015 177.133 177.300 -0.252 0.000 1.281 23 P CA 0.609 63.536 63.100 -0.287 0.000 0.826 23 P CB 0.163 31.674 31.700 -0.315 0.000 1.237 24 Y N 0.629 121.015 120.300 0.143 0.000 2.263 24 Y HA 0.119 4.666 4.550 -0.005 0.000 0.292 24 Y C 1.586 177.705 175.900 0.366 0.000 1.130 24 Y CA 0.548 58.795 58.100 0.245 0.000 1.179 24 Y CB -0.005 38.562 38.460 0.179 0.000 0.998 24 Y HN -0.165 nan 8.280 nan 0.000 0.532 25 I N 0.524 121.334 120.570 0.400 0.000 2.497 25 I HA 0.158 4.325 4.170 -0.005 0.000 0.284 25 I C -0.349 175.922 176.117 0.256 0.000 1.060 25 I CA -0.911 60.637 61.300 0.413 0.000 1.071 25 I CB 1.514 39.799 38.000 0.475 0.000 1.216 25 I HN -0.076 nan 8.210 nan 0.000 0.442 26 S N 4.810 120.628 115.700 0.197 0.000 2.573 26 S HA 0.080 4.547 4.470 -0.005 0.000 0.277 26 S C 1.251 175.939 174.600 0.148 0.000 1.346 26 S CA -0.355 57.919 58.200 0.123 0.000 1.034 26 S CB 0.996 64.240 63.200 0.074 0.000 0.879 26 S HN 0.846 nan 8.310 nan 0.000 0.528 27 K N 1.131 121.595 120.400 0.106 0.000 2.209 27 K HA -0.168 4.149 4.320 -0.005 0.000 0.204 27 K C 0.802 177.475 176.600 0.122 0.000 1.048 27 K CA 1.578 57.929 56.287 0.108 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 1.428 121.894 120.400 0.110 0.000 2.117 28 D HA -0.113 4.523 4.640 -0.005 0.000 0.197 28 D C 2.044 178.438 176.300 0.157 0.000 0.987 28 D CA 1.221 55.286 54.000 0.110 0.000 0.829 28 D CB -0.077 40.774 40.800 0.085 0.000 0.961 28 D HN 0.328 nan 8.370 nan 0.000 0.460 29 I N 0.965 121.654 120.570 0.199 0.000 2.193 29 I HA -0.208 3.958 4.170 -0.005 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 0.302 0.000 1.064 29 I HN -0.060 nan 8.210 nan 0.000 0.410 30 I N 0.801 121.592 120.570 0.368 0.000 2.194 30 I HA -0.335 3.832 4.170 -0.005 0.000 0.246 30 I C 2.317 178.602 176.117 0.281 0.000 1.093 30 I CA 1.721 63.242 61.300 0.368 0.000 1.355 30 I CB -1.464 36.678 38.000 0.237 0.000 1.046 30 I HN 0.333 nan 8.210 nan 0.000 0.413 31 D N 0.901 121.426 120.400 0.209 0.000 2.087 31 D HA -0.176 4.461 4.640 -0.005 0.000 0.192 31 D C 2.289 178.705 176.300 0.192 0.000 0.993 31 D CA 1.593 55.693 54.000 0.166 0.000 0.828 31 D CB -0.174 40.695 40.800 0.115 0.000 0.968 31 D HN 0.103 nan 8.370 nan 0.000 0.448 32 V N -0.196 119.834 119.914 0.193 0.000 2.548 32 V HA -0.159 3.958 4.120 -0.005 0.000 0.249 32 V C 2.259 178.519 176.094 0.275 0.000 1.055 32 V CA 2.270 64.657 62.300 0.145 0.000 1.065 32 V CB -0.577 31.304 31.823 0.097 0.000 0.681 32 V HN 0.375 nan 8.190 nan 0.000 0.462 33 H N -2.145 117.142 119.070 0.362 0.000 2.353 33 H HA -0.209 4.344 4.556 -0.005 0.000 0.300 33 H C 2.113 177.793 175.328 0.587 0.000 1.090 33 H CA 2.171 58.560 56.048 0.568 0.000 1.327 33 H CB 0.062 30.278 29.762 0.757 0.000 1.383 33 H HN 0.630 nan 8.280 nan 0.000 0.508 34 Y N 0.904 121.432 120.300 0.380 0.000 2.230 34 Y HA -0.039 4.508 4.550 -0.005 0.000 0.294 34 Y C 2.091 178.048 175.900 0.096 0.000 1.120 34 Y CA 1.054 59.255 58.100 0.170 0.000 1.129 34 Y CB -0.217 38.079 38.460 -0.273 0.000 1.040 34 Y HN 0.156 nan 8.280 nan 0.000 0.519 35 N N 0.058 118.743 118.700 -0.024 0.000 2.396 35 N HA -0.029 4.708 4.740 -0.005 0.000 0.180 35 N C 1.572 176.988 175.510 -0.157 0.000 1.028 35 N CA 1.118 54.071 53.050 -0.161 0.000 0.893 35 N CB -0.057 38.416 38.487 -0.023 0.000 0.967 35 N HN 0.562 nan 8.380 nan 0.000 0.440 36 G N 0.266 108.994 108.800 -0.121 0.000 2.760 36 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.214 36 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.214 36 G C 1.217 175.922 174.900 -0.325 0.000 1.212 36 G CA -0.007 44.941 45.100 -0.254 0.000 0.858 36 G HN 0.224 nan 8.290 nan 0.000 0.611 37 H N -0.009 118.975 119.070 -0.144 0.000 2.270 37 H HA -0.086 4.467 4.556 -0.005 0.000 0.299 37 H C 2.183 177.322 175.328 -0.315 0.000 1.077 37 H CA 1.742 57.603 56.048 -0.312 0.000 1.294 37 H CB -0.803 28.781 29.762 -0.297 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 -0.064 0.000 2.319 38 H HA -0.116 4.437 4.556 -0.005 0.000 0.299 38 H C 2.510 177.795 175.328 -0.072 0.000 1.092 38 H CA 1.350 57.387 56.048 -0.019 0.000 1.302 38 H CB 0.260 30.166 29.762 0.240 0.000 1.373 38 H HN 0.147 nan 8.280 nan 0.000 0.497 39 K N -0.088 120.228 120.400 -0.140 0.000 2.103 39 K HA -0.109 4.208 4.320 -0.005 0.000 0.207 39 K C 2.378 178.884 176.600 -0.157 0.000 1.048 39 K CA 1.183 57.333 56.287 -0.228 0.000 0.930 39 K CB -0.287 32.043 32.500 -0.283 0.000 0.716 39 K HN 0.399 nan 8.250 nan 0.000 0.444 40 G N -0.261 108.406 108.800 -0.221 0.000 2.442 40 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.219 40 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.219 40 G C 1.035 175.795 174.900 -0.233 0.000 1.141 40 G CA 0.909 45.849 45.100 -0.268 0.000 0.763 40 G HN 0.292 nan 8.290 nan 0.000 0.554 41 Y N 0.330 120.595 120.300 -0.057 0.000 2.263 41 Y HA 0.029 4.576 4.550 -0.005 0.000 0.292 41 Y C 2.958 178.819 175.900 -0.064 0.000 1.130 41 Y CA 0.284 58.330 58.100 -0.090 0.000 1.179 41 Y CB -0.655 37.715 38.460 -0.150 0.000 0.998 41 Y HN 0.039 nan 8.280 nan 0.000 0.532 42 V N 0.512 120.476 119.914 0.084 0.000 2.295 42 V HA -0.325 3.792 4.120 -0.005 0.000 0.246 42 V C 1.783 177.869 176.094 -0.013 0.000 1.049 42 V CA 2.253 64.523 62.300 -0.050 0.000 1.024 42 V CB -0.775 30.970 31.823 -0.130 0.000 0.648 42 V HN 0.488 nan 8.190 nan 0.000 0.447 43 N N 0.285 118.970 118.700 -0.025 0.000 2.120 43 N HA -0.136 4.601 4.740 -0.005 0.000 0.188 43 N C 1.944 177.465 175.510 0.017 0.000 1.024 43 N CA 1.187 54.228 53.050 -0.015 0.000 0.852 43 N CB -0.389 38.072 38.487 -0.043 0.000 1.003 43 N HN 0.538 nan 8.380 nan 0.000 0.424 44 G N 0.720 109.538 108.800 0.030 0.000 2.422 44 G HA2 -0.176 3.780 3.960 -0.005 0.000 0.218 44 G HA3 -0.176 3.780 3.960 -0.005 0.000 0.218 44 G C 1.569 176.520 174.900 0.084 0.000 1.146 44 G CA 0.871 46.014 45.100 0.071 0.000 0.769 44 G HN 0.371 nan 8.290 nan 0.000 0.547 45 A N 1.442 124.308 122.820 0.077 0.000 1.855 45 A HA -0.072 4.245 4.320 -0.005 0.000 0.215 45 A C 2.301 179.956 177.584 0.119 0.000 1.191 45 A CA 1.840 53.928 52.037 0.084 0.000 0.613 45 A CB -0.495 18.525 19.000 0.032 0.000 0.829 45 A HN 0.326 nan 8.150 nan 0.000 0.442 46 N N 0.188 118.960 118.700 0.120 0.000 2.104 46 N HA -0.142 4.595 4.740 -0.005 0.000 0.190 46 N C 2.032 177.581 175.510 0.066 0.000 1.024 46 N CA 1.590 54.697 53.050 0.095 0.000 0.853 46 N CB -0.623 37.902 38.487 0.063 0.000 1.008 46 N HN 0.494 nan 8.380 nan 0.000 0.424 47 S N 0.611 116.343 115.700 0.054 0.000 2.370 47 S HA -0.003 4.464 4.470 -0.005 0.000 0.226 47 S C 1.938 176.569 174.600 0.050 0.000 1.033 47 S CA 0.730 58.958 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 0.731 121.988 121.223 0.056 0.000 2.156 48 L HA 0.047 4.384 4.340 -0.005 0.000 0.208 48 L C 2.372 179.266 176.870 0.040 0.000 1.095 48 L CA 0.617 55.485 54.840 0.046 0.000 0.770 48 L CB -0.371 41.716 42.059 0.046 0.000 0.914 48 L HN 0.336 nan 8.230 nan 0.000 0.439 49 L N -0.503 120.751 121.223 0.052 0.000 2.093 49 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 49 L C 2.471 179.431 176.870 0.150 0.000 1.085 49 L CA 1.278 56.158 54.840 0.066 0.000 0.755 49 L CB -0.386 41.715 42.059 0.071 0.000 0.904 49 L HN 0.300 nan 8.230 nan 0.000 0.435 50 E N -0.304 119.956 120.200 0.100 0.000 2.150 50 E HA -0.243 4.103 4.350 -0.005 0.000 0.193 50 E C 2.231 178.867 176.600 0.059 0.000 0.985 50 E CA 0.771 57.219 56.400 0.080 0.000 0.814 50 E CB -0.004 29.725 29.700 0.048 0.000 0.752 50 E HN 0.336 nan 8.360 nan 0.000 0.466 51 R N 0.669 121.197 120.500 0.047 0.000 2.090 51 R HA -0.109 4.228 4.340 -0.005 0.000 0.228 51 R C 2.347 178.647 176.300 -0.000 0.000 1.110 51 R CA 0.616 56.728 56.100 0.020 0.000 0.973 51 R CB -0.101 30.212 30.300 0.022 0.000 0.869 51 R HN 0.103 nan 8.270 nan 0.000 0.440 52 L N 1.452 122.696 121.223 0.035 0.000 2.141 52 L HA -0.082 4.255 4.340 -0.005 0.000 0.209 52 L C 1.624 178.564 176.870 0.116 0.000 1.094 52 L CA 1.804 56.671 54.840 0.045 0.000 0.763 52 L CB -0.290 41.808 42.059 0.065 0.000 0.908 52 L HN 0.203 nan 8.230 nan 0.000 0.437 53 E N -0.500 119.800 120.200 0.168 0.000 2.077 53 E HA -0.253 4.094 4.350 -0.005 0.000 0.193 53 E C 2.098 178.683 176.600 -0.025 0.000 0.989 53 E CA 1.437 57.869 56.400 0.054 0.000 0.800 53 E CB -0.051 29.658 29.700 0.016 0.000 0.746 53 E HN 0.501 nan 8.360 nan 0.000 0.452 54 K N 0.204 120.590 120.400 -0.023 0.000 2.097 54 K HA -0.111 4.206 4.320 -0.005 0.000 0.206 54 K C 2.110 178.660 176.600 -0.084 0.000 1.049 54 K CA 0.937 57.198 56.287 -0.043 0.000 0.933 54 K CB 0.018 32.502 32.500 -0.027 0.000 0.717 54 K HN 0.001 nan 8.250 nan 0.000 0.442 55 V N 0.834 120.654 119.914 -0.156 0.000 2.358 55 V HA -0.201 3.916 4.120 -0.005 0.000 0.246 55 V C 2.220 178.228 176.094 -0.145 0.000 1.047 55 V CA 1.365 63.490 62.300 -0.292 0.000 1.035 55 V CB -0.170 31.319 31.823 -0.556 0.000 0.658 55 V HN 0.071 nan 8.190 nan 0.000 0.452 56 V N -0.188 119.678 119.914 -0.081 0.000 2.295 56 V HA -0.265 3.851 4.120 -0.005 0.000 0.246 56 V C 2.371 178.433 176.094 -0.053 0.000 1.049 56 V CA 2.020 64.291 62.300 -0.048 0.000 1.024 56 V CB -0.665 31.134 31.823 -0.041 0.000 0.648 56 V HN 0.524 nan 8.190 nan 0.000 0.447 57 K N -0.444 119.919 120.400 -0.062 0.000 2.288 57 K HA 0.092 4.408 4.320 -0.005 0.000 0.201 57 K C 1.537 178.120 176.600 -0.028 0.000 1.048 57 K CA 0.882 57.139 56.287 -0.051 0.000 0.956 57 K CB -0.023 32.444 32.500 -0.055 0.000 0.746 57 K HN 0.608 nan 8.250 nan 0.000 0.461 58 G N 1.497 110.283 108.800 -0.023 0.000 2.159 58 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.227 58 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.227 58 G C 0.277 175.184 174.900 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 0.022 120.421 120.400 -0.001 0.000 2.264 59 D HA 0.076 4.713 4.640 -0.005 0.000 0.208 59 D C 1.351 177.668 176.300 0.029 0.000 0.966 59 D CA 0.731 54.736 54.000 0.008 0.000 0.864 59 D CB 0.212 41.010 40.800 -0.002 0.000 0.933 59 D HN 0.472 nan 8.370 nan 0.000 0.499 60 L N 1.523 122.768 121.223 0.036 0.000 2.298 60 L HA 0.258 4.595 4.340 -0.005 0.000 0.284 60 L C 0.278 177.255 176.870 0.180 0.000 1.013 60 L CA -0.528 54.373 54.840 0.101 0.000 0.824 60 L CB 1.603 43.710 42.059 0.079 0.000 1.221 60 L HN -0.221 nan 8.230 nan 0.000 0.418 61 Q N 0.859 120.760 119.800 0.169 0.000 2.318 61 Q HA 0.265 4.602 4.340 -0.005 0.000 0.222 61 Q C 0.217 176.329 176.000 0.188 0.000 1.003 61 Q CA -0.659 55.240 55.803 0.159 0.000 0.936 61 Q CB 1.016 29.801 28.738 0.078 0.000 1.204 61 Q HN 0.628 nan 8.270 nan 0.000 0.524 62 T N -1.825 112.789 114.554 0.100 0.000 2.902 62 T HA 0.328 4.674 4.350 -0.005 0.000 0.301 62 T C 1.026 175.640 174.700 -0.144 0.000 1.012 62 T CA 0.245 62.298 62.100 -0.079 0.000 1.151 62 T CB 0.440 69.282 68.868 -0.042 0.000 0.946 62 T HN 0.923 nan 8.240 nan 0.000 0.542 63 G N 2.756 111.375 108.800 -0.301 0.000 2.176 63 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.232 63 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.232 63 G C 0.479 175.298 174.900 -0.136 0.000 0.986 63 G CA 0.234 45.221 45.100 -0.188 0.000 0.643 63 G HN 0.754 nan 8.290 nan 0.000 0.522 64 Q N -0.847 118.884 119.800 -0.115 0.000 2.179 64 Q HA 0.453 4.790 4.340 -0.005 0.000 0.213 64 Q C 0.017 176.103 176.000 0.143 0.000 0.833 64 Q CA 0.177 56.003 55.803 0.039 0.000 0.990 64 Q CB 0.711 29.520 28.738 0.118 0.000 1.132 64 Q HN 0.945 nan 8.270 nan 0.000 0.493 65 Y N -3.561 116.745 120.300 0.010 0.000 2.702 65 Y HA 0.411 4.957 4.550 -0.005 0.000 0.336 65 Y C -1.912 173.993 175.900 0.009 0.000 1.203 65 Y CA -1.511 56.595 58.100 0.011 0.000 1.072 65 Y CB 0.920 39.389 38.460 0.016 0.000 1.327 65 Y HN -0.215 nan 8.280 nan 0.000 0.456 66 D N 2.780 123.273 120.400 0.154 0.000 2.420 66 D HA 0.175 4.812 4.640 -0.005 0.000 0.255 66 D C 0.677 177.083 176.300 0.177 0.000 1.185 66 D CA -0.256 53.785 54.000 0.069 0.000 0.904 66 D CB 2.356 43.172 40.800 0.026 0.000 1.102 66 D HN 0.677 nan 8.370 nan 0.000 0.534 67 I N 2.002 122.730 120.570 0.262 0.000 2.181 67 I HA -0.354 3.812 4.170 -0.005 0.000 0.247 67 I C 2.162 178.334 176.117 0.092 0.000 1.081 67 I CA 1.971 63.401 61.300 0.216 0.000 1.340 67 I CB 0.080 38.213 38.000 0.221 0.000 1.036 67 I HN 0.311 nan 8.210 nan 0.000 0.417 68 Q N 0.110 119.945 119.800 0.058 0.000 2.170 68 Q HA -0.105 4.232 4.340 -0.005 0.000 0.203 68 Q C 2.243 178.247 176.000 0.007 0.000 0.976 68 Q CA 1.490 57.304 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 0.534 109.349 108.800 0.026 0.000 2.408 69 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.217 69 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.217 69 G C 1.564 176.474 174.900 0.017 0.000 1.150 69 G CA 0.415 45.525 45.100 0.018 0.000 0.776 69 G HN 0.292 nan 8.290 nan 0.000 0.542 70 I N 0.625 121.215 120.570 0.033 0.000 2.193 70 I HA -0.079 4.087 4.170 -0.005 0.000 0.240 70 I C 2.553 178.663 176.117 -0.011 0.000 1.084 70 I CA 0.446 61.758 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 0.037 nan 8.210 nan 0.000 0.410 71 I N 0.756 121.313 120.570 -0.020 0.000 2.179 71 I HA -0.278 3.889 4.170 -0.005 0.000 0.242 71 I C 2.662 178.725 176.117 -0.089 0.000 1.088 71 I CA 1.616 62.886 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 4.243 4.340 -0.005 0.000 0.230 72 R C 2.346 178.535 176.300 -0.184 0.000 1.111 72 R CA 1.350 57.335 56.100 -0.192 0.000 0.976 72 R CB -0.426 29.773 30.300 -0.168 0.000 0.870 72 R HN 0.406 nan 8.270 nan 0.000 0.445 73 G N 0.227 108.989 108.800 -0.063 0.000 2.443 73 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.219 73 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.219 73 G C 1.324 176.270 174.900 0.076 0.000 1.131 73 G CA 0.322 45.448 45.100 0.043 0.000 0.775 73 G HN 0.222 nan 8.290 nan 0.000 0.547 74 L N -0.066 121.153 121.223 -0.007 0.000 2.072 74 L HA -0.026 4.311 4.340 -0.005 0.000 0.205 74 L C 3.083 179.915 176.870 -0.063 0.000 1.079 74 L CA 1.451 56.277 54.840 -0.023 0.000 0.752 74 L CB -0.448 41.579 42.059 -0.052 0.000 0.906 74 L HN 0.254 nan 8.230 nan 0.000 0.436 75 T N -0.766 113.713 114.554 -0.125 0.000 2.867 75 T HA -0.215 4.132 4.350 -0.005 0.000 0.268 75 T C 1.638 176.280 174.700 -0.097 0.000 1.057 75 T CA 1.149 63.149 62.100 -0.167 0.000 1.136 75 T CB -0.169 68.536 68.868 -0.271 0.000 0.874 75 T HN 0.262 nan 8.240 nan 0.000 0.466 76 F N 2.477 122.269 119.950 -0.262 0.000 2.084 76 F HA 0.012 4.536 4.527 -0.005 0.000 0.296 76 F C 2.241 178.031 175.800 -0.017 0.000 1.111 76 F CA 1.503 59.504 58.000 0.002 0.000 1.224 76 F CB -0.623 38.405 39.000 0.047 0.000 0.991 76 F HN 0.143 nan 8.300 nan 0.000 0.471 77 N N 0.830 119.459 118.700 -0.119 0.000 2.171 77 N HA -0.116 4.620 4.740 -0.005 0.000 0.184 77 N C 2.157 177.513 175.510 -0.257 0.000 1.021 77 N CA 1.724 54.656 53.050 -0.196 0.000 0.854 77 N CB -0.279 38.251 38.487 0.072 0.000 0.994 77 N HN 0.367 nan 8.380 nan 0.000 0.426 78 I N 1.501 121.943 120.570 -0.213 0.000 2.226 78 I HA -0.224 3.943 4.170 -0.005 0.000 0.245 78 I C 1.844 177.788 176.117 -0.289 0.000 1.100 78 I CA 0.879 62.005 61.300 -0.291 0.000 1.374 78 I CB -0.237 37.629 38.000 -0.223 0.000 1.057 78 I HN 0.098 nan 8.210 nan 0.000 0.413 79 N N 1.082 119.621 118.700 -0.268 0.000 2.188 79 N HA -0.096 4.641 4.740 -0.005 0.000 0.184 79 N C 1.916 177.124 175.510 -0.504 0.000 1.018 79 N CA 1.453 54.341 53.050 -0.271 0.000 0.858 79 N CB -0.413 38.019 38.487 -0.092 0.000 0.989 79 N HN 0.406 nan 8.380 nan 0.000 0.426 80 G N 0.133 108.426 108.800 -0.846 0.000 2.440 80 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.218 80 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.218 80 G C 1.467 175.984 174.900 -0.639 0.000 1.154 80 G CA 1.421 45.595 45.100 -1.543 0.000 0.767 80 G HN 0.455 nan 8.290 nan 0.000 0.552 81 H N 0.683 119.497 119.070 -0.426 0.000 2.284 81 H HA 0.127 4.680 4.556 -0.005 0.000 0.304 81 H C 2.534 177.761 175.328 -0.167 0.000 1.069 81 H CA 1.831 57.796 56.048 -0.139 0.000 1.327 81 H CB -0.257 29.441 29.762 -0.107 0.000 1.387 81 H HN 0.268 nan 8.280 nan 0.000 0.498 82 K N 0.105 120.143 120.400 -0.603 0.000 2.063 82 K HA -0.114 4.202 4.320 -0.005 0.000 0.208 82 K C 2.407 178.735 176.600 -0.454 0.000 1.048 82 K CA 1.672 57.632 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 -0.165 120.739 121.223 -0.531 0.000 2.093 83 L HA -0.186 4.150 4.340 -0.005 0.000 0.208 83 L C 2.171 178.616 176.870 -0.709 0.000 1.085 83 L CA 1.345 55.721 54.840 -0.774 0.000 0.755 83 L CB -0.535 40.718 42.059 -1.345 0.000 0.904 83 L HN 0.279 nan 8.230 nan 0.000 0.435 84 H N -0.534 118.191 119.070 -0.575 0.000 2.428 84 H HA -0.023 4.530 4.556 -0.005 0.000 0.296 84 H C 2.284 177.232 175.328 -0.634 0.000 1.062 84 H CA 1.156 56.835 56.048 -0.615 0.000 1.350 84 H CB -0.011 29.276 29.762 -0.791 0.000 1.403 84 H HN 0.312 nan 8.280 nan 0.000 0.533 85 A N 0.619 123.289 122.820 -0.251 0.000 1.933 85 A HA -0.123 4.193 4.320 -0.005 0.000 0.218 85 A C 2.225 179.827 177.584 0.030 0.000 1.175 85 A CA 1.247 53.345 52.037 0.100 0.000 0.628 85 A CB -0.684 18.332 19.000 0.027 0.000 0.814 85 A HN 0.344 nan 8.150 nan 0.000 0.444 86 L N -2.261 118.904 121.223 -0.096 0.000 2.109 86 L HA -0.152 4.185 4.340 -0.005 0.000 0.207 86 L C 2.568 179.445 176.870 0.011 0.000 1.086 86 L CA 1.465 56.279 54.840 -0.043 0.000 0.760 86 L CB -0.631 41.364 42.059 -0.106 0.000 0.910 86 L HN 0.558 nan 8.230 nan 0.000 0.437 87 Y N 0.128 120.287 120.300 -0.235 0.000 2.097 87 Y HA -0.284 4.263 4.550 -0.005 0.000 0.282 87 Y C 2.224 178.104 175.900 -0.033 0.000 1.152 87 Y CA 1.359 59.342 58.100 -0.196 0.000 1.136 87 Y CB -0.709 37.507 38.460 -0.407 0.000 0.975 87 Y HN 0.076 nan 8.280 nan 0.000 0.498 88 W N 0.757 122.134 121.300 0.128 0.000 2.335 88 W HA -0.194 4.463 4.660 -0.006 0.000 0.311 88 W C 2.273 178.813 176.519 0.036 0.000 1.213 88 W CA 0.884 58.249 57.345 0.033 0.000 1.274 88 W CB -0.332 29.146 29.460 0.030 0.000 1.148 88 W HN 0.017 nan 8.180 nan 0.000 0.498 89 E N -0.018 120.327 120.200 0.241 0.000 2.338 89 E HA -0.161 4.186 4.350 -0.005 0.000 0.197 89 E C 1.355 178.009 176.600 0.091 0.000 1.007 89 E CA 0.804 57.291 56.400 0.146 0.000 0.849 89 E CB -0.657 29.109 29.700 0.110 0.000 0.774 89 E HN 0.543 nan 8.360 nan 0.000 0.506 90 N N -0.187 118.549 118.700 0.060 0.000 2.398 90 N HA 0.031 4.767 4.740 -0.005 0.000 0.188 90 N C 0.137 175.593 175.510 -0.090 0.000 1.122 90 N CA -0.021 53.020 53.050 -0.014 0.000 0.866 90 N CB 0.344 38.850 38.487 0.031 0.000 0.970 90 N HN 0.065 nan 8.380 nan 0.000 0.462 91 M N -0.030 119.560 119.600 -0.015 0.000 2.761 91 M HA 0.630 5.107 4.480 -0.005 0.000 0.305 91 M C -1.056 175.231 176.300 -0.021 0.000 1.235 91 M CA -0.771 54.474 55.300 -0.092 0.000 0.850 91 M CB 2.507 35.058 32.600 -0.081 0.000 1.744 91 M HN -0.162 nan 8.290 nan 0.000 0.480 92 A N 0.706 123.427 122.820 -0.166 0.000 2.608 92 A HA 0.786 5.103 4.320 -0.005 0.000 0.292 92 A C -3.025 174.427 177.584 -0.221 0.000 1.066 92 A CA -1.304 50.638 52.037 -0.159 0.000 0.676 92 A CB 0.993 19.957 19.000 -0.060 0.000 1.277 92 A HN 0.426 nan 8.150 nan 0.000 0.413 93 P HA 0.132 nan 4.420 nan 0.000 0.265 93 P C 0.305 177.575 177.300 -0.050 0.000 1.187 93 P CA 0.412 63.435 63.100 -0.128 0.000 0.766 93 P CB 0.466 32.116 31.700 -0.083 0.000 0.820 94 S N 1.967 117.680 115.700 0.021 0.000 2.544 94 S HA 0.342 4.809 4.470 -0.005 0.000 0.290 94 S C 1.285 175.908 174.600 0.037 0.000 1.276 94 S CA 0.490 58.728 58.200 0.063 0.000 1.075 94 S CB -0.453 62.889 63.200 0.237 0.000 0.849 94 S HN 0.929 nan 8.310 nan 0.000 0.494 95 G N 3.393 112.205 108.800 0.020 0.000 2.981 95 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.199 95 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.199 95 G C 0.877 175.780 174.900 0.006 0.000 1.586 95 G CA 0.223 45.333 45.100 0.017 0.000 1.162 95 G HN 0.675 nan 8.290 nan 0.000 0.538 96 K N 2.421 122.819 120.400 -0.003 0.000 2.116 96 K HA 0.215 4.532 4.320 -0.005 0.000 0.203 96 K C 1.560 178.151 176.600 -0.015 0.000 1.052 96 K CA 1.714 57.998 56.287 -0.005 0.000 0.952 96 K CB -0.669 31.828 32.500 -0.004 0.000 0.729 96 K HN 0.618 nan 8.250 nan 0.000 0.446 97 G N -0.806 107.966 108.800 -0.048 0.000 2.557 97 G HA2 0.471 4.427 3.960 -0.005 0.000 0.302 97 G HA3 0.471 4.427 3.960 -0.005 0.000 0.302 97 G C -0.129 174.732 174.900 -0.065 0.000 1.311 97 G CA -0.000 45.042 45.100 -0.096 0.000 1.030 97 G HN 0.490 nan 8.290 nan 0.000 0.509 98 G N -1.846 106.889 108.800 -0.109 0.000 2.698 98 G HA2 0.446 4.403 3.960 -0.005 0.000 0.233 98 G HA3 0.446 4.403 3.960 -0.005 0.000 0.233 98 G C 1.006 176.016 174.900 0.183 0.000 1.352 98 G CA 0.661 45.762 45.100 0.001 0.000 0.879 98 G HN 2.825 nan 8.290 nan 0.000 0.567 99 G N -1.211 107.671 108.800 0.137 0.000 2.498 99 G HA2 0.140 4.096 3.960 -0.005 0.000 0.245 99 G HA3 0.140 4.096 3.960 -0.005 0.000 0.245 99 G C -0.086 174.731 174.900 -0.138 0.000 1.204 99 G CA 1.041 46.163 45.100 0.035 0.000 0.933 99 G HN 1.483 nan 8.290 nan 0.000 0.574 100 K N 1.321 121.449 120.400 -0.453 0.000 2.395 100 K HA 0.630 4.947 4.320 -0.005 0.000 0.247 100 K C -2.464 173.404 176.600 -1.220 0.000 0.973 100 K CA -1.488 54.129 56.287 -1.115 0.000 0.828 100 K CB 2.809 34.827 32.500 -0.803 0.000 1.272 100 K HN 0.501 nan 8.250 nan 0.000 0.439 101 P HA 0.249 nan 4.420 nan 0.000 0.278 101 P C -0.612 176.355 177.300 -0.554 0.000 1.258 101 P CA -0.287 62.177 63.100 -1.059 0.000 0.811 101 P CB 1.443 32.391 31.700 -1.252 0.000 1.063 102 G N -1.387 107.234 108.800 -0.299 0.000 3.243 102 G HA2 0.608 4.565 3.960 -0.005 0.000 0.248 102 G HA3 0.608 4.565 3.960 -0.005 0.000 0.248 102 G C 0.116 174.936 174.900 -0.133 0.000 1.267 102 G CA -0.242 44.739 45.100 -0.199 0.000 0.906 102 G HN 0.759 nan 8.290 nan 0.000 0.592 103 G N -0.524 108.220 108.800 -0.093 0.000 2.581 103 G HA2 0.133 4.090 3.960 -0.005 0.000 0.291 103 G HA3 0.133 4.090 3.960 -0.005 0.000 0.291 103 G C 1.524 176.383 174.900 -0.069 0.000 1.277 103 G CA 1.782 46.842 45.100 -0.067 0.000 0.959 103 G HN 1.877 nan 8.290 nan 0.000 0.554 104 A N -1.631 121.155 122.820 -0.056 0.000 1.930 104 A HA 0.200 4.517 4.320 -0.005 0.000 0.217 104 A C 2.568 180.113 177.584 -0.065 0.000 1.175 104 A CA 2.603 54.606 52.037 -0.055 0.000 0.627 104 A CB -0.334 18.632 19.000 -0.056 0.000 0.815 104 A HN 1.623 nan 8.150 nan 0.000 0.443 105 L N -0.086 121.094 121.223 -0.072 0.000 2.042 105 L HA -0.093 4.244 4.340 -0.005 0.000 0.210 105 L C 2.625 179.420 176.870 -0.126 0.000 1.076 105 L CA 2.195 56.988 54.840 -0.078 0.000 0.749 105 L CB -0.884 41.154 42.059 -0.036 0.000 0.893 105 L HN 0.341 nan 8.230 nan 0.000 0.432 106 A N -1.199 121.523 122.820 -0.162 0.000 1.902 106 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 106 A C 2.173 179.693 177.584 -0.108 0.000 1.181 106 A CA 1.820 53.739 52.037 -0.197 0.000 0.623 106 A CB -0.840 18.028 19.000 -0.220 0.000 0.818 106 A HN 0.573 nan 8.150 nan 0.000 0.443 107 D N -0.087 120.269 120.400 -0.074 0.000 2.084 107 D HA -0.123 4.514 4.640 -0.005 0.000 0.194 107 D C 2.004 178.301 176.300 -0.005 0.000 0.990 107 D CA 1.344 55.323 54.000 -0.035 0.000 0.826 107 D CB -0.100 40.683 40.800 -0.029 0.000 0.971 107 D HN 0.432 nan 8.370 nan 0.000 0.453 108 L N 0.740 121.965 121.223 0.002 0.000 2.083 108 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 108 L C 2.652 179.572 176.870 0.084 0.000 1.083 108 L CA 0.575 55.445 54.840 0.051 0.000 0.752 108 L CB -0.270 41.832 42.059 0.070 0.000 0.899 108 L HN 0.081 nan 8.230 nan 0.000 0.433 109 I N -0.061 120.525 120.570 0.027 0.000 2.226 109 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 109 I C 2.196 178.406 176.117 0.155 0.000 1.100 109 I CA 1.121 62.455 61.300 0.057 0.000 1.374 109 I CB -0.392 37.505 38.000 -0.172 0.000 1.057 109 I HN 0.370 nan 8.210 nan 0.000 0.413 110 N N 1.089 119.832 118.700 0.072 0.000 2.188 110 N HA -0.152 4.585 4.740 -0.005 0.000 0.184 110 N C 1.732 177.287 175.510 0.075 0.000 1.018 110 N CA 1.231 54.325 53.050 0.073 0.000 0.858 110 N CB -0.183 38.320 38.487 0.027 0.000 0.989 110 N HN 0.395 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 -0.011 4.306 4.320 -0.005 0.000 0.203 111 K C 1.762 178.379 176.600 0.028 0.000 1.052 111 K CA 0.857 57.170 56.287 0.042 0.000 0.948 111 K CB 0.085 32.607 32.500 0.038 0.000 0.728 111 K HN 0.291 nan 8.250 nan 0.000 0.448 112 Q N -1.372 118.457 119.800 0.049 0.000 2.396 112 Q HA 0.036 4.372 4.340 -0.005 0.000 0.220 112 Q C 0.678 176.512 176.000 -0.276 0.000 0.900 112 Q CA 0.642 56.387 55.803 -0.097 0.000 0.925 112 Q CB 0.514 29.200 28.738 -0.088 0.000 1.065 112 Q HN 0.319 nan 8.270 nan 0.000 0.535 113 Y N -1.716 118.637 120.300 0.089 0.000 2.453 113 Y HA 0.312 4.858 4.550 -0.006 0.000 0.247 113 Y C 1.458 177.404 175.900 0.076 0.000 1.124 113 Y CA 0.349 58.519 58.100 0.116 0.000 1.243 113 Y CB 1.408 39.997 38.460 0.215 0.000 1.213 113 Y HN 0.166 nan 8.280 nan 0.000 0.523 114 G N 0.541 109.438 108.800 0.162 0.000 2.383 114 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.229 114 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.229 114 G C 0.302 175.259 174.900 0.096 0.000 1.089 114 G CA 0.315 45.474 45.100 0.099 0.000 0.640 114 G HN 0.778 nan 8.290 nan 0.000 0.510 115 S N -1.677 114.103 115.700 0.134 0.000 2.611 115 S HA 0.559 5.026 4.470 -0.005 0.000 0.270 115 S C 0.194 174.876 174.600 0.137 0.000 1.131 115 S CA 0.381 58.643 58.200 0.103 0.000 0.826 115 S CB 0.693 63.928 63.200 0.058 0.000 1.095 115 S HN 1.395 nan 8.310 nan 0.000 0.461 116 F N 1.798 121.724 119.950 -0.039 0.000 2.134 116 F HA 0.030 4.555 4.527 -0.004 0.000 0.299 116 F C 1.645 177.424 175.800 -0.035 0.000 1.097 116 F CA 2.130 60.091 58.000 -0.065 0.000 1.264 116 F CB -0.592 38.291 39.000 -0.194 0.000 1.001 116 F HN 0.699 nan 8.300 nan 0.000 0.479 117 D N 0.207 120.459 120.400 -0.247 0.000 2.104 117 D HA -0.210 4.427 4.640 -0.005 0.000 0.194 117 D C 2.328 178.453 176.300 -0.293 0.000 0.994 117 D CA 1.440 55.232 54.000 -0.347 0.000 0.830 117 D CB -0.355 40.355 40.800 -0.151 0.000 0.959 117 D HN 0.131 nan 8.370 nan 0.000 0.452 118 R N 0.102 120.534 120.500 -0.115 0.000 2.075 118 R HA -0.088 4.248 4.340 -0.005 0.000 0.232 118 R C 2.121 178.399 176.300 -0.036 0.000 1.126 118 R CA 0.869 56.946 56.100 -0.038 0.000 0.963 118 R CB -1.202 29.139 30.300 0.068 0.000 0.858 118 R HN 0.222 nan 8.270 nan 0.000 0.435 119 F N 1.429 121.283 119.950 -0.161 0.000 2.095 119 F HA -0.175 4.349 4.527 -0.004 0.000 0.298 119 F C 2.021 177.656 175.800 -0.275 0.000 1.104 119 F CA 2.174 60.003 58.000 -0.284 0.000 1.232 119 F CB -0.419 38.339 39.000 -0.404 0.000 0.987 119 F HN 0.067 nan 8.300 nan 0.000 0.475 120 K N -0.024 119.931 120.400 -0.741 0.000 2.063 120 K HA -0.238 4.079 4.320 -0.005 0.000 0.208 120 K C 2.113 178.391 176.600 -0.536 0.000 1.048 120 K CA 1.971 57.667 56.287 -0.985 0.000 0.928 120 K CB -0.207 31.481 32.500 -1.354 0.000 0.713 120 K HN 0.495 nan 8.250 nan 0.000 0.442 121 Q N -0.171 119.405 119.800 -0.372 0.000 2.046 121 Q HA -0.119 4.217 4.340 -0.005 0.000 0.200 121 Q C 2.140 178.066 176.000 -0.122 0.000 0.975 121 Q CA 1.509 57.192 55.803 -0.200 0.000 0.836 121 Q CB 0.037 28.689 28.738 -0.144 0.000 0.896 121 Q HN 0.135 nan 8.270 nan 0.000 0.428 122 V N 0.446 120.290 119.914 -0.118 0.000 2.427 122 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 122 V C 1.876 177.928 176.094 -0.070 0.000 1.051 122 V CA 1.594 63.867 62.300 -0.044 0.000 1.048 122 V CB -0.519 31.352 31.823 0.080 0.000 0.666 122 V HN 0.284 nan 8.190 nan 0.000 0.456 123 F N 1.175 120.928 119.950 -0.328 0.000 2.146 123 F HA -0.171 4.353 4.527 -0.004 0.000 0.298 123 F C 2.453 178.215 175.800 -0.064 0.000 1.096 123 F CA 2.105 59.960 58.000 -0.241 0.000 1.275 123 F CB -0.379 38.384 39.000 -0.395 0.000 1.008 123 F HN 0.093 nan 8.300 nan 0.000 0.480 124 T N -0.327 114.334 114.554 0.179 0.000 2.746 124 T HA -0.235 4.112 4.350 -0.005 0.000 0.267 124 T C 1.852 176.524 174.700 -0.046 0.000 1.039 124 T CA 1.627 63.813 62.100 0.143 0.000 1.142 124 T CB -0.377 68.604 68.868 0.188 0.000 0.866 124 T HN 0.419 nan 8.240 nan 0.000 0.444 125 E N 0.394 120.555 120.200 -0.065 0.000 2.051 125 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 125 E C 2.131 178.656 176.600 -0.125 0.000 0.991 125 E CA 1.464 57.815 56.400 -0.081 0.000 0.799 125 E CB -0.076 29.587 29.700 -0.060 0.000 0.748 125 E HN 0.384 nan 8.360 nan 0.000 0.449 126 T N 0.553 115.002 114.554 -0.175 0.000 2.746 126 T HA -0.112 4.235 4.350 -0.005 0.000 0.267 126 T C 1.857 176.382 174.700 -0.292 0.000 1.039 126 T CA 1.293 63.259 62.100 -0.222 0.000 1.142 126 T CB -0.289 68.418 68.868 -0.268 0.000 0.866 126 T HN 0.337 nan 8.240 nan 0.000 0.444 127 A N 2.234 124.812 122.820 -0.402 0.000 1.933 127 A HA -0.109 4.208 4.320 -0.005 0.000 0.218 127 A C 2.171 179.599 177.584 -0.260 0.000 1.175 127 A CA 1.266 53.060 52.037 -0.404 0.000 0.628 127 A CB -0.467 18.247 19.000 -0.476 0.000 0.814 127 A HN 0.370 nan 8.150 nan 0.000 0.444 128 N N 0.197 118.780 118.700 -0.195 0.000 2.494 128 N HA -0.077 4.660 4.740 -0.005 0.000 0.182 128 N C 1.715 177.148 175.510 -0.127 0.000 1.076 128 N CA 1.294 54.255 53.050 -0.149 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 0.052 4.519 4.470 -0.005 0.000 0.219 129 S C 0.798 175.335 174.600 -0.106 0.000 0.985 129 S CA -0.384 57.754 58.200 -0.104 0.000 0.914 129 S CB -0.257 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 4.756 125.899 121.223 -0.133 0.000 2.615 130 L HA 0.267 4.604 4.340 -0.005 0.000 0.271 130 L C -2.359 174.442 176.870 -0.115 0.000 1.183 130 L CA -1.401 53.362 54.840 -0.128 0.000 0.933 130 L CB -0.227 41.735 42.059 -0.162 0.000 1.199 130 L HN 0.056 nan 8.230 nan 0.000 0.487 131 P HA 0.337 nan 4.420 nan 0.000 0.260 131 P C 0.231 177.462 177.300 -0.115 0.000 1.651 131 P CA 0.471 63.516 63.100 -0.091 0.000 1.139 131 P CB 0.039 31.697 31.700 -0.070 0.000 1.756 132 G N 2.619 111.337 108.800 -0.135 0.000 2.384 132 G HA2 -0.078 3.878 3.960 -0.005 0.000 0.204 132 G HA3 -0.078 3.878 3.960 -0.005 0.000 0.204 132 G C -0.528 174.208 174.900 -0.274 0.000 1.237 132 G CA -0.293 44.697 45.100 -0.183 0.000 1.060 132 G HN 0.611 nan 8.290 nan 0.000 0.514 133 T N -1.078 113.217 114.554 -0.431 0.000 2.909 133 T HA 0.865 5.211 4.350 -0.005 0.000 0.289 133 T C 0.842 175.139 174.700 -0.672 0.000 1.005 133 T CA 0.874 62.523 62.100 -0.752 0.000 1.084 133 T CB 1.595 69.630 68.868 -1.388 0.000 0.975 133 T HN 2.593 nan 8.240 nan 0.000 0.509 134 G N 0.530 108.977 108.800 -0.588 0.000 2.452 134 G HA2 0.430 4.387 3.960 -0.005 0.000 0.224 134 G HA3 0.430 4.387 3.960 -0.005 0.000 0.224 134 G C -2.410 172.336 174.900 -0.256 0.000 1.208 134 G CA -1.025 43.979 45.100 -0.160 0.000 0.946 134 G HN 0.736 nan 8.290 nan 0.000 0.481 135 W N -0.298 120.921 121.300 -0.134 0.000 3.083 135 W HA 0.797 5.454 4.660 -0.006 0.000 0.333 135 W C -0.074 176.159 176.519 -0.477 0.000 1.217 135 W CA -0.317 56.843 57.345 -0.308 0.000 1.170 135 W CB 2.216 31.462 29.460 -0.357 0.000 1.437 135 W HN 1.027 nan 8.180 nan 0.000 0.557 136 A N 1.843 124.491 122.820 -0.287 0.000 2.330 136 A HA 0.870 5.187 4.320 -0.005 0.000 0.313 136 A C -0.986 176.404 177.584 -0.323 0.000 1.124 136 A CA -0.707 51.068 52.037 -0.436 0.000 0.774 136 A CB 0.815 19.459 19.000 -0.593 0.000 1.198 136 A HN 1.071 nan 8.150 nan 0.000 0.465 137 V N 0.414 120.092 119.914 -0.393 0.000 3.102 137 V HA 0.887 5.004 4.120 -0.005 0.000 0.312 137 V C -1.196 174.898 176.094 0.001 0.000 1.135 137 V CA -0.986 61.146 62.300 -0.280 0.000 1.022 137 V CB 1.762 33.105 31.823 -0.800 0.000 1.056 137 V HN 1.043 nan 8.190 nan 0.000 0.436 138 L N 2.771 124.035 121.223 0.067 0.000 2.319 138 L HA 0.708 5.045 4.340 -0.005 0.000 0.281 138 L C -1.173 175.751 176.870 0.091 0.000 1.005 138 L CA -0.142 54.826 54.840 0.213 0.000 0.828 138 L CB 1.167 43.405 42.059 0.298 0.000 1.227 138 L HN 0.759 nan 8.230 nan 0.000 0.415 139 Y N 3.739 124.140 120.300 0.169 0.000 2.432 139 Y HA 0.402 4.949 4.550 -0.006 0.000 0.322 139 Y C -0.846 175.152 175.900 0.164 0.000 1.246 139 Y CA 0.023 58.196 58.100 0.122 0.000 1.268 139 Y CB 1.259 39.769 38.460 0.084 0.000 1.276 139 Y HN 0.536 nan 8.280 nan 0.000 0.499 140 Y N 2.118 122.541 120.300 0.206 0.000 2.447 140 Y HA 0.299 4.846 4.550 -0.004 0.000 0.325 140 Y C -0.971 174.943 175.900 0.023 0.000 0.976 140 Y CA -1.804 56.349 58.100 0.089 0.000 1.280 140 Y CB 0.529 39.001 38.460 0.019 0.000 1.104 140 Y HN 0.559 nan 8.280 nan 0.000 0.486 141 D N 3.783 123.880 120.400 -0.505 0.000 2.338 141 D HA 0.058 4.694 4.640 -0.005 0.000 0.255 141 D C 1.161 177.047 176.300 -0.690 0.000 1.237 141 D CA 0.423 54.151 54.000 -0.453 0.000 0.883 141 D CB 1.231 41.874 40.800 -0.262 0.000 1.087 141 D HN 0.718 nan 8.370 nan 0.000 0.485 142 T N 0.706 114.981 114.554 -0.464 0.000 3.007 142 T HA -0.161 4.186 4.350 -0.005 0.000 0.270 142 T C 1.424 176.037 174.700 -0.145 0.000 1.107 142 T CA 0.961 62.906 62.100 -0.258 0.000 1.118 142 T CB 0.007 68.876 68.868 0.001 0.000 0.889 142 T HN 0.567 nan 8.240 nan 0.000 0.506 143 E N 1.587 121.696 120.200 -0.152 0.000 2.051 143 E HA -0.106 4.240 4.350 -0.005 0.000 0.189 143 E C 2.284 178.836 176.600 -0.079 0.000 0.979 143 E CA 1.246 57.596 56.400 -0.085 0.000 0.803 143 E CB 0.023 29.678 29.700 -0.075 0.000 0.761 143 E HN 0.693 nan 8.360 nan 0.000 0.451 144 S N -1.562 114.070 115.700 -0.113 0.000 2.492 144 S HA 0.239 4.706 4.470 -0.005 0.000 0.218 144 S C 1.570 176.128 174.600 -0.070 0.000 1.016 144 S CA 0.573 58.728 58.200 -0.075 0.000 0.916 144 S CB 0.830 63.992 63.200 -0.064 0.000 0.791 144 S HN 0.506 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 -0.216 3.741 3.960 -0.005 0.000 0.253 145 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.253 145 G C -0.263 174.634 174.900 -0.004 0.000 0.979 145 G CA -0.070 44.978 45.100 -0.087 0.000 0.641 145 G HN 0.518 nan 8.290 nan 0.000 0.530 146 N N 0.204 118.866 118.700 -0.063 0.000 2.530 146 N HA 0.418 5.155 4.740 -0.005 0.000 0.273 146 N C 0.440 176.023 175.510 0.122 0.000 1.173 146 N CA -0.121 52.955 53.050 0.044 0.000 0.967 146 N CB 0.937 39.440 38.487 0.026 0.000 1.109 146 N HN 0.252 nan 8.380 nan 0.000 0.453 147 L N 2.277 123.654 121.223 0.256 0.000 2.328 147 L HA 0.149 4.486 4.340 -0.005 0.000 0.280 147 L C 0.408 177.512 176.870 0.391 0.000 1.111 147 L CA -0.485 54.567 54.840 0.353 0.000 0.909 147 L CB 0.261 42.552 42.059 0.385 0.000 1.277 147 L HN 0.332 nan 8.230 nan 0.000 0.433 148 Q N 3.463 123.460 119.800 0.328 0.000 2.314 148 Q HA 0.371 4.708 4.340 -0.005 0.000 0.257 148 Q C -0.495 175.737 176.000 0.386 0.000 0.975 148 Q CA 0.031 56.032 55.803 0.331 0.000 0.933 148 Q CB 0.896 29.783 28.738 0.248 0.000 1.195 148 Q HN 0.468 nan 8.270 nan 0.000 0.426 149 I N 4.046 124.836 120.570 0.368 0.000 2.638 149 I HA 0.302 4.469 4.170 -0.005 0.000 0.286 149 I C -0.019 176.200 176.117 0.170 0.000 1.088 149 I CA -0.376 61.099 61.300 0.291 0.000 1.397 149 I CB 0.851 39.015 38.000 0.273 0.000 1.414 149 I HN 0.683 nan 8.210 nan 0.000 0.566 150 M N 5.078 124.699 119.600 0.034 0.000 2.471 150 M HA 0.319 4.796 4.480 -0.005 0.000 0.284 150 M C -1.152 175.046 176.300 -0.169 0.000 1.203 150 M CA -0.416 54.898 55.300 0.023 0.000 0.915 150 M CB 2.060 34.798 32.600 0.231 0.000 1.734 150 M HN 0.549 nan 8.290 nan 0.000 0.485 151 T N 1.022 115.532 114.554 -0.073 0.000 2.797 151 T HA 0.723 5.070 4.350 -0.005 0.000 0.279 151 T C -0.573 174.208 174.700 0.135 0.000 0.991 151 T CA -0.464 61.567 62.100 -0.116 0.000 0.979 151 T CB 0.412 69.212 68.868 -0.113 0.000 0.943 151 T HN 0.475 nan 8.240 nan 0.000 0.444 152 F N 0.963 120.899 119.950 -0.023 0.000 2.397 152 F HA 0.457 4.981 4.527 -0.005 0.000 0.331 152 F C 1.034 176.839 175.800 0.008 0.000 1.090 152 F CA -1.302 56.709 58.000 0.017 0.000 1.065 152 F CB 1.551 40.575 39.000 0.040 0.000 1.184 152 F HN 0.506 nan 8.300 nan 0.000 0.499 153 E N 2.033 122.324 120.200 0.153 0.000 2.166 153 E HA 0.178 4.525 4.350 -0.005 0.000 0.275 153 E C -0.211 176.338 176.600 -0.086 0.000 0.941 153 E CA -0.620 55.768 56.400 -0.020 0.000 0.784 153 E CB 1.492 31.147 29.700 -0.074 0.000 1.115 153 E HN 0.574 nan 8.360 nan 0.000 0.399 154 N N 1.013 119.647 118.700 -0.111 0.000 1.673 154 N HA -0.249 4.488 4.740 -0.005 0.000 0.120 154 N C 0.089 175.712 175.510 0.189 0.000 0.843 154 N CA 1.088 54.122 53.050 -0.026 0.000 0.859 154 N CB -0.447 37.851 38.487 -0.315 0.000 0.883 154 N HN 0.685 nan 8.380 nan 0.000 0.676 155 H N -0.179 119.122 119.070 0.384 0.000 2.592 155 H HA 0.176 4.729 4.556 -0.006 0.000 0.265 155 H C 1.031 176.505 175.328 0.244 0.000 0.955 155 H CA 1.264 57.525 56.048 0.355 0.000 1.175 155 H CB 0.015 29.887 29.762 0.183 0.000 1.433 155 H HN 0.479 nan 8.280 nan 0.000 0.537 156 F N -0.379 119.713 119.950 0.237 0.000 2.724 156 F HA 0.451 4.974 4.527 -0.005 0.000 0.310 156 F C -0.111 175.638 175.800 -0.085 0.000 1.107 156 F CA -0.750 57.224 58.000 -0.044 0.000 1.218 156 F CB 0.189 39.170 39.000 -0.032 0.000 1.042 156 F HN -0.241 nan 8.300 nan 0.000 0.540 157 Q N 1.102 120.804 119.800 -0.164 0.000 2.337 157 Q HA 0.438 4.775 4.340 -0.005 0.000 0.266 157 Q C -0.311 175.704 176.000 0.026 0.000 1.023 157 Q CA -0.768 54.998 55.803 -0.062 0.000 0.829 157 Q CB 1.449 30.100 28.738 -0.146 0.000 1.306 157 Q HN 0.241 nan 8.270 nan 0.000 0.449 158 N N -0.380 118.355 118.700 0.058 0.000 2.997 158 N HA -0.153 4.584 4.740 -0.005 0.000 0.214 158 N C -0.862 174.731 175.510 0.138 0.000 0.904 158 N CA 0.708 53.830 53.050 0.120 0.000 1.021 158 N CB -1.353 37.258 38.487 0.206 0.000 1.040 158 N HN 0.683 nan 8.380 nan 0.000 0.573 159 H N 0.430 119.342 119.070 -0.264 0.000 2.822 159 H HA 0.244 4.797 4.556 -0.005 0.000 0.373 159 H C 0.655 175.989 175.328 0.010 0.000 1.223 159 H CA 0.240 56.167 56.048 -0.201 0.000 1.436 159 H CB 0.973 30.548 29.762 -0.312 0.000 1.439 159 H HN 0.058 nan 8.280 nan 0.000 0.618 160 I N 1.135 121.781 120.570 0.127 0.000 2.406 160 I HA 0.217 4.384 4.170 -0.005 0.000 0.290 160 I C 0.226 176.255 176.117 -0.148 0.000 0.999 160 I CA -0.780 60.443 61.300 -0.128 0.000 1.124 160 I CB 1.622 39.365 38.000 -0.430 0.000 1.289 160 I HN 0.602 nan 8.210 nan 0.000 0.441 161 A N 4.761 127.530 122.820 -0.086 0.000 2.565 161 A HA 0.059 4.375 4.320 -0.005 0.000 0.237 161 A C 1.143 178.680 177.584 -0.078 0.000 1.053 161 A CA 0.533 52.534 52.037 -0.059 0.000 0.755 161 A CB -0.168 18.806 19.000 -0.043 0.000 0.980 161 A HN 0.999 nan 8.150 nan 0.000 0.506 162 E N -0.724 119.459 120.200 -0.029 0.000 4.074 162 E HA -0.316 4.031 4.350 -0.005 0.000 0.282 162 E C 0.546 177.129 176.600 -0.028 0.000 0.675 162 E CA 1.532 57.925 56.400 -0.011 0.000 1.151 162 E CB -1.968 27.727 29.700 -0.007 0.000 1.639 162 E HN 0.930 nan 8.360 nan 0.000 0.409 163 I N 0.004 120.508 120.570 -0.111 0.000 2.779 163 I HA 0.293 4.460 4.170 -0.005 0.000 0.285 163 I C -1.827 174.276 176.117 -0.023 0.000 1.134 163 I CA -1.965 59.252 61.300 -0.139 0.000 1.398 163 I CB 0.038 37.880 38.000 -0.264 0.000 1.404 163 I HN -0.254 nan 8.210 nan 0.000 0.587 164 P HA 0.298 nan 4.420 nan 0.000 0.275 164 P C -0.695 176.707 177.300 0.171 0.000 1.227 164 P CA -0.027 63.030 63.100 -0.071 0.000 0.781 164 P CB 1.271 32.607 31.700 -0.606 0.000 0.906 165 I N 3.860 124.512 120.570 0.137 0.000 2.315 165 I HA 0.103 4.270 4.170 -0.005 0.000 0.291 165 I C 1.584 177.725 176.117 0.040 0.000 1.006 165 I CA -0.604 60.723 61.300 0.045 0.000 1.265 165 I CB 1.023 38.981 38.000 -0.069 0.000 1.387 165 I HN 0.220 nan 8.210 nan 0.000 0.475 166 I N 6.341 126.944 120.570 0.056 0.000 2.810 166 I HA 0.186 4.353 4.170 -0.005 0.000 0.262 166 I C 0.581 176.717 176.117 0.032 0.000 1.131 166 I CA 0.939 62.281 61.300 0.069 0.000 1.453 166 I CB -0.184 37.885 38.000 0.115 0.000 1.161 166 I HN 0.367 nan 8.210 nan 0.000 0.444 167 L N 1.153 122.389 121.223 0.022 0.000 2.386 167 L HA 0.570 4.906 4.340 -0.005 0.000 0.271 167 L C -0.978 175.904 176.870 0.021 0.000 0.993 167 L CA -0.423 54.429 54.840 0.019 0.000 0.819 167 L CB 3.350 45.414 42.059 0.008 0.000 1.294 167 L HN -0.055 nan 8.230 nan 0.000 0.414 168 I N 3.625 124.243 120.570 0.080 0.000 2.571 168 I HA 0.426 4.593 4.170 -0.005 0.000 0.289 168 I C -1.943 174.225 176.117 0.085 0.000 1.115 168 I CA -0.678 60.644 61.300 0.036 0.000 1.045 168 I CB 2.260 40.251 38.000 -0.015 0.000 1.238 168 I HN 0.459 nan 8.210 nan 0.000 0.424 169 L N 7.678 128.810 121.223 -0.151 0.000 2.349 169 L HA 0.558 4.895 4.340 -0.005 0.000 0.278 169 L C -0.881 175.745 176.870 -0.405 0.000 0.996 169 L CA -0.070 54.463 54.840 -0.512 0.000 0.825 169 L CB 1.375 42.732 42.059 -1.170 0.000 1.243 169 L HN 0.528 nan 8.230 nan 0.000 0.412 170 D N 3.572 123.555 120.400 -0.694 0.000 2.371 170 D HA 0.105 4.742 4.640 -0.005 0.000 0.256 170 D C -0.071 175.812 176.300 -0.695 0.000 1.193 170 D CA 0.452 53.639 54.000 -1.355 0.000 0.881 170 D CB 0.870 40.605 40.800 -1.775 0.000 1.143 170 D HN 0.697 nan 8.370 nan 0.000 0.473 171 E N 2.990 122.768 120.200 -0.702 0.000 2.685 171 E HA 0.078 4.425 4.350 -0.005 0.000 0.208 171 E C -0.336 176.079 176.600 -0.309 0.000 0.996 171 E CA -0.563 55.647 56.400 -0.316 0.000 1.054 171 E CB 0.328 29.860 29.700 -0.280 0.000 1.075 171 E HN 0.353 nan 8.360 nan 0.000 0.460 172 F N 1.453 120.968 119.950 -0.724 0.000 2.382 172 F HA 0.090 4.613 4.527 -0.006 0.000 0.331 172 F C 1.719 177.047 175.800 -0.786 0.000 1.121 172 F CA -0.012 57.553 58.000 -0.724 0.000 1.183 172 F CB 0.913 39.310 39.000 -1.005 0.000 1.207 172 F HN -0.010 nan 8.300 nan 0.000 0.555 173 E N 0.503 120.384 120.200 -0.532 0.000 2.209 173 E HA -0.245 4.102 4.350 -0.005 0.000 0.196 173 E C 1.898 178.025 176.600 -0.789 0.000 0.993 173 E CA 1.382 57.310 56.400 -0.787 0.000 0.819 173 E CB -0.335 29.109 29.700 -0.427 0.000 0.745 173 E HN 0.685 nan 8.360 nan 0.000 0.477 174 H N -0.509 118.311 119.070 -0.417 0.000 2.521 174 H HA 0.152 4.705 4.556 -0.005 0.000 0.286 174 H C 1.738 176.781 175.328 -0.476 0.000 1.034 174 H CA 0.864 56.680 56.048 -0.387 0.000 1.278 174 H CB 0.006 29.479 29.762 -0.482 0.000 1.386 174 H HN 0.119 nan 8.280 nan 0.000 0.567 175 A N 0.787 123.190 122.820 -0.696 0.000 2.167 175 A HA -0.040 4.277 4.320 -0.005 0.000 0.214 175 A C 1.323 178.750 177.584 -0.262 0.000 1.151 175 A CA 0.890 52.697 52.037 -0.384 0.000 0.735 175 A CB -0.542 18.258 19.000 -0.333 0.000 0.802 175 A HN 0.760 nan 8.150 nan 0.000 0.467 176 Y N -7.678 112.428 120.300 -0.324 0.000 2.532 176 Y HA 0.296 4.843 4.550 -0.005 0.000 0.282 176 Y C 1.400 177.328 175.900 0.046 0.000 1.013 176 Y CA -0.635 57.339 58.100 -0.211 0.000 1.159 176 Y CB -0.369 37.633 38.460 -0.763 0.000 1.393 176 Y HN -0.021 nan 8.280 nan 0.000 0.580 177 Y N 1.924 121.986 120.300 -0.397 0.000 2.102 177 Y HA -0.266 4.280 4.550 -0.005 0.000 0.280 177 Y C 2.186 178.102 175.900 0.027 0.000 1.178 177 Y CA 2.722 60.742 58.100 -0.132 0.000 1.146 177 Y CB -0.310 38.008 38.460 -0.238 0.000 0.968 177 Y HN 0.236 nan 8.280 nan 0.000 0.504 178 L N -0.436 120.878 121.223 0.151 0.000 2.129 178 L HA -0.297 4.039 4.340 -0.005 0.000 0.212 178 L C 2.502 179.386 176.870 0.024 0.000 1.087 178 L CA 2.006 56.909 54.840 0.105 0.000 0.757 178 L CB -0.410 41.715 42.059 0.109 0.000 0.896 178 L HN 0.375 nan 8.230 nan 0.000 0.434 179 Q N -1.444 118.362 119.800 0.010 0.000 2.387 179 Q HA -0.069 4.268 4.340 -0.005 0.000 0.212 179 Q C 1.557 177.381 176.000 -0.293 0.000 0.925 179 Q CA 0.578 56.283 55.803 -0.163 0.000 0.901 179 Q CB 0.273 28.872 28.738 -0.233 0.000 1.020 179 Q HN 0.472 nan 8.270 nan 0.000 0.545 180 Y N 0.169 120.490 120.300 0.036 0.000 2.458 180 Y HA 0.236 4.783 4.550 -0.005 0.000 0.256 180 Y C 0.573 176.396 175.900 -0.128 0.000 1.159 180 Y CA -0.186 57.920 58.100 0.010 0.000 1.261 180 Y CB 0.663 39.173 38.460 0.084 0.000 1.119 180 Y HN 0.002 nan 8.280 nan 0.000 0.524 181 K N 0.455 120.708 120.400 -0.244 0.000 1.844 181 K HA -0.317 4.000 4.320 -0.005 0.000 0.160 181 K C 0.857 177.039 176.600 -0.696 0.000 1.448 181 K CA 1.788 57.582 56.287 -0.821 0.000 0.446 181 K CB -1.312 30.963 32.500 -0.376 0.000 0.635 181 K HN 0.427 nan 8.250 nan 0.000 0.848 182 N N 0.928 119.436 118.700 -0.320 0.000 2.461 182 N HA -0.043 4.694 4.740 -0.005 0.000 0.188 182 N C -0.164 175.363 175.510 0.029 0.000 1.134 182 N CA 0.686 53.752 53.050 0.027 0.000 0.878 182 N CB 0.209 38.751 38.487 0.092 0.000 0.972 182 N HN 0.208 nan 8.380 nan 0.000 0.456 183 K N 1.709 122.108 120.400 -0.002 0.000 2.737 183 K HA 0.137 4.454 4.320 -0.005 0.000 0.251 183 K C 1.293 177.794 176.600 -0.164 0.000 1.280 183 K CA -0.257 56.017 56.287 -0.021 0.000 1.219 183 K CB -0.092 32.443 32.500 0.060 0.000 1.587 183 K HN 0.143 nan 8.250 nan 0.000 0.279 184 R N 0.737 121.052 120.500 -0.308 0.000 2.103 184 R HA -0.223 4.114 4.340 -0.005 0.000 0.242 184 R C 1.515 177.580 176.300 -0.392 0.000 1.142 184 R CA 1.888 57.585 56.100 -0.671 0.000 0.960 184 R CB -0.061 29.928 30.300 -0.519 0.000 0.858 184 R HN 0.434 nan 8.270 nan 0.000 0.439 185 A N 1.148 123.835 122.820 -0.222 0.000 1.978 185 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 185 A C 1.591 179.096 177.584 -0.131 0.000 1.170 185 A CA 1.874 53.822 52.037 -0.149 0.000 0.636 185 A CB -0.395 18.553 19.000 -0.086 0.000 0.810 185 A HN 0.402 nan 8.150 nan 0.000 0.448 186 D N -1.836 118.489 120.400 -0.126 0.000 2.178 186 D HA -0.120 4.517 4.640 -0.005 0.000 0.202 186 D C 1.602 177.732 176.300 -0.282 0.000 0.974 186 D CA 1.380 55.334 54.000 -0.076 0.000 0.841 186 D CB -0.375 40.482 40.800 0.094 0.000 0.953 186 D HN 0.668 nan 8.370 nan 0.000 0.478 187 Y N 1.640 121.500 120.300 -0.733 0.000 2.200 187 Y HA -0.162 4.385 4.550 -0.005 0.000 0.290 187 Y C 2.058 177.743 175.900 -0.358 0.000 1.137 187 Y CA 0.943 58.493 58.100 -0.917 0.000 1.163 187 Y CB -0.440 37.449 38.460 -0.951 0.000 0.988 187 Y HN -0.218 nan 8.280 nan 0.000 0.518 188 V N 1.464 121.072 119.914 -0.510 0.000 2.407 188 V HA -0.309 3.808 4.120 -0.005 0.000 0.248 188 V C 2.122 178.157 176.094 -0.099 0.000 1.055 188 V CA 2.145 64.183 62.300 -0.436 0.000 1.049 188 V CB -0.736 30.938 31.823 -0.248 0.000 0.662 188 V HN 0.475 nan 8.190 nan 0.000 0.455 189 N N 0.579 119.291 118.700 0.020 0.000 2.188 189 N HA -0.074 4.662 4.740 -0.005 0.000 0.184 189 N C 1.893 177.527 175.510 0.206 0.000 1.018 189 N CA 1.592 54.775 53.050 0.222 0.000 0.858 189 N CB -0.391 38.178 38.487 0.136 0.000 0.989 189 N HN 0.490 nan 8.380 nan 0.000 0.426 190 A N 0.024 122.899 122.820 0.092 0.000 1.969 190 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 190 A C 2.079 179.659 177.584 -0.007 0.000 1.169 190 A CA 0.891 53.019 52.037 0.152 0.000 0.635 190 A CB -1.024 18.184 19.000 0.348 0.000 0.810 190 A HN 0.504 nan 8.150 nan 0.000 0.445 191 W N -0.233 120.884 121.300 -0.305 0.000 2.342 191 W HA -0.222 4.436 4.660 -0.004 0.000 0.297 191 W C 1.612 177.904 176.519 -0.378 0.000 1.213 191 W CA 1.751 58.841 57.345 -0.424 0.000 1.251 191 W CB -0.566 28.472 29.460 -0.703 0.000 1.136 191 W HN 0.464 nan 8.180 nan 0.000 0.526 192 W N 0.793 121.921 121.300 -0.287 0.000 2.387 192 W HA -0.206 4.450 4.660 -0.006 0.000 0.272 192 W C 2.034 178.301 176.519 -0.419 0.000 1.224 192 W CA 1.143 58.245 57.345 -0.404 0.000 1.210 192 W CB -0.842 28.572 29.460 -0.077 0.000 1.125 192 W HN -0.137 nan 8.180 nan 0.000 0.572 193 N N 0.065 118.580 118.700 -0.307 0.000 2.494 193 N HA -0.067 4.670 4.740 -0.005 0.000 0.182 193 N C 1.281 176.512 175.510 -0.465 0.000 1.076 193 N CA 1.538 54.309 53.050 -0.465 0.000 0.908 193 N CB 0.079 37.936 38.487 -1.049 0.000 0.967 193 N HN 0.249 nan 8.380 nan 0.000 0.449 194 V N -3.096 116.510 119.914 -0.513 0.000 3.346 194 V HA 0.293 4.410 4.120 -0.005 0.000 0.309 194 V C 0.582 176.359 176.094 -0.529 0.000 1.457 194 V CA -0.382 61.674 62.300 -0.407 0.000 1.069 194 V CB -0.023 31.637 31.823 -0.272 0.000 0.944 194 V HN -0.274 nan 8.190 nan 0.000 0.449 195 V N 2.945 122.393 119.914 -0.777 0.000 2.585 195 V HA 0.156 4.273 4.120 -0.005 0.000 0.296 195 V C 0.774 176.421 176.094 -0.746 0.000 1.035 195 V CA 0.438 62.141 62.300 -0.995 0.000 1.084 195 V CB 0.751 31.687 31.823 -1.478 0.000 0.953 195 V HN 0.607 nan 8.190 nan 0.000 0.483 196 N N 4.149 122.512 118.700 -0.561 0.000 2.868 196 N HA 0.116 4.853 4.740 -0.005 0.000 0.252 196 N C 0.625 175.955 175.510 -0.301 0.000 1.130 196 N CA -0.120 52.742 53.050 -0.313 0.000 1.026 196 N CB 0.104 38.504 38.487 -0.146 0.000 1.335 196 N HN 0.716 nan 8.380 nan 0.000 0.516 197 W N 1.124 122.359 121.300 -0.108 0.000 2.374 197 W HA -0.109 4.549 4.660 -0.004 0.000 0.288 197 W C 1.563 178.036 176.519 -0.077 0.000 1.218 197 W CA 0.061 57.343 57.345 -0.105 0.000 1.245 197 W CB 0.260 29.631 29.460 -0.148 0.000 1.126 197 W HN 0.369 nan 8.180 nan 0.000 0.545 198 D N 0.055 120.532 120.400 0.128 0.000 2.097 198 D HA -0.157 4.480 4.640 -0.005 0.000 0.195 198 D C 2.258 178.588 176.300 0.050 0.000 0.989 198 D CA 1.890 55.934 54.000 0.072 0.000 0.827 198 D CB -0.906 39.920 40.800 0.044 0.000 0.966 198 D HN 0.099 nan 8.370 nan 0.000 0.456 199 A N 0.989 123.825 122.820 0.028 0.000 1.902 199 A HA -0.053 4.263 4.320 -0.005 0.000 0.217 199 A C 2.303 179.908 177.584 0.035 0.000 1.181 199 A CA 2.251 54.304 52.037 0.026 0.000 0.623 199 A CB -0.731 18.277 19.000 0.013 0.000 0.818 199 A HN 0.234 nan 8.150 nan 0.000 0.443 200 A N -0.272 122.565 122.820 0.028 0.000 1.933 200 A HA -0.146 4.170 4.320 -0.005 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 0.054 0.000 0.628 200 A CB -0.452 18.583 19.000 0.057 0.000 0.814 200 A HN 0.547 nan 8.150 nan 0.000 0.444 201 E N 0.480 120.732 120.200 0.087 0.000 2.077 201 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 201 E C 1.893 178.512 176.600 0.032 0.000 0.989 201 E CA 1.864 58.295 56.400 0.052 0.000 0.800 201 E CB -0.261 29.465 29.700 0.043 0.000 0.746 201 E HN 0.616 nan 8.360 nan 0.000 0.452 202 K N 0.164 120.586 120.400 0.037 0.000 2.057 202 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 202 K C 2.285 178.912 176.600 0.045 0.000 1.049 202 K CA 1.470 57.774 56.287 0.029 0.000 0.931 202 K CB -0.162 32.355 32.500 0.028 0.000 0.714 202 K HN 0.034 nan 8.250 nan 0.000 0.440 203 K N 1.123 121.569 120.400 0.076 0.000 2.057 203 K HA -0.154 4.163 4.320 -0.005 0.000 0.207 203 K C 2.149 178.870 176.600 0.201 0.000 1.049 203 K CA 0.860 57.233 56.287 0.142 0.000 0.931 203 K CB -0.092 32.502 32.500 0.157 0.000 0.714 203 K HN -0.013 nan 8.250 nan 0.000 0.440 204 L N 1.504 122.792 121.223 0.109 0.000 2.012 204 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 204 L C 2.201 179.078 176.870 0.011 0.000 1.073 204 L CA 1.760 56.617 54.840 0.029 0.000 0.748 204 L CB -0.599 41.410 42.059 -0.084 0.000 0.891 204 L HN 0.265 nan 8.230 nan 0.000 0.431 205 Q N 0.204 120.000 119.800 -0.006 0.000 2.152 205 Q HA -0.274 4.063 4.340 -0.005 0.000 0.206 205 Q C 2.239 178.210 176.000 -0.048 0.000 0.985 205 Q CA 1.892 57.678 55.803 -0.029 0.000 0.863 205 Q CB -0.355 28.369 28.738 -0.024 0.000 0.904 205 Q HN 0.609 nan 8.270 nan 0.000 0.422 206 K N -0.410 119.943 120.400 -0.079 0.000 2.160 206 K HA -0.172 4.145 4.320 -0.005 0.000 0.206 206 K C 1.395 177.752 176.600 -0.404 0.000 1.047 206 K CA 1.334 57.458 56.287 -0.271 0.000 0.930 206 K CB -0.107 32.139 32.500 -0.423 0.000 0.720 206 K HN 0.299 nan 8.250 nan 0.000 0.450 207 Y N -0.024 120.285 120.300 0.016 0.000 2.485 207 Y HA 0.192 4.739 4.550 -0.006 0.000 0.260 207 Y C -0.135 175.797 175.900 0.054 0.000 1.173 207 Y CA -0.619 57.528 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 0.056 0.000 2.949 208 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 208 L CA 0.000 54.852 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