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 2e2n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMIIVGVDAG GTKTKAVAYD cEGNFIGEGS SGPGNYHNVG LTRAIENIKE DATA SEQUENCE AVKIAAKGEA DVVGMGVAGL DSKFDWENFT PLASLIAPKV IIQHDGVIAL DATA SEQUENCE FAETLGEPGV VVIAGTGSVV EGYNGKEFLR VGGRGWLLSD DGSAYWVGRK DATA SEQUENCE ALRKVLKMMD GLENKTILYN KVLKTINVKD LDELVMWSYT SSCQIDLVAS DATA SEQUENCE IAKAVDEAAN EGDTVAMDIL KQGAELLASQ AVYLARKIGT NKVYLKGGMF DATA SEQUENCE RSNIYHKFFT LYLEKEGIIS DLGKRSPEIG AVILAYKEVG cDIKKLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 M N 2.082 121.678 119.600 -0.007 0.000 2.213 2 M HA 0.615 4.976 4.480 -0.198 0.000 0.286 2 M C -2.317 173.987 176.300 0.008 0.000 1.008 2 M CA -0.580 54.715 55.300 -0.008 0.000 0.937 2 M CB 1.872 34.456 32.600 -0.027 0.000 1.600 2 M HN 0.690 nan 8.290 nan 0.000 0.450 3 I N 6.406 126.982 120.570 0.011 0.000 2.304 3 I HA 0.351 4.403 4.170 -0.198 0.000 0.291 3 I C -0.667 175.479 176.117 0.049 0.000 1.018 3 I CA -0.401 60.913 61.300 0.024 0.000 1.260 3 I CB 0.849 38.849 38.000 -0.001 0.000 1.390 3 I HN 0.648 nan 8.210 nan 0.000 0.475 4 I N 7.119 127.751 120.570 0.103 0.000 2.354 4 I HA 0.393 4.445 4.170 -0.198 0.000 0.292 4 I C -0.497 175.724 176.117 0.173 0.000 0.989 4 I CA -0.783 60.605 61.300 0.146 0.000 1.188 4 I CB 1.854 39.988 38.000 0.224 0.000 1.342 4 I HN 0.188 nan 8.210 nan 0.000 0.457 5 V N 4.905 124.897 119.914 0.131 0.000 2.487 5 V HA 0.588 4.589 4.120 -0.198 0.000 0.298 5 V C 0.444 176.612 176.094 0.124 0.000 1.028 5 V CA -0.575 61.799 62.300 0.123 0.000 0.860 5 V CB 1.722 33.587 31.823 0.070 0.000 0.991 5 V HN 0.887 nan 8.190 nan 0.000 0.427 6 G N 3.298 112.183 108.800 0.142 0.000 2.343 6 G HA2 0.609 4.450 3.960 -0.198 0.000 0.319 6 G HA3 0.609 4.450 3.960 -0.198 0.000 0.319 6 G C -1.015 173.939 174.900 0.090 0.000 1.126 6 G CA -0.370 44.795 45.100 0.108 0.000 0.889 6 G HN 0.550 nan 8.290 nan 0.000 0.457 7 V N 2.115 122.069 119.914 0.066 0.000 2.540 7 V HA 0.355 4.356 4.120 -0.198 0.000 0.302 7 V C -0.990 175.126 176.094 0.036 0.000 1.035 7 V CA -0.771 61.562 62.300 0.055 0.000 0.873 7 V CB 2.121 33.977 31.823 0.055 0.000 0.992 7 V HN 0.801 nan 8.190 nan 0.000 0.428 8 D N 3.709 124.128 120.400 0.032 0.000 2.472 8 D HA 0.550 5.071 4.640 -0.198 0.000 0.234 8 D C 0.067 176.374 176.300 0.011 0.000 1.088 8 D CA -0.187 53.822 54.000 0.015 0.000 0.882 8 D CB 1.280 42.091 40.800 0.018 0.000 1.037 8 D HN 0.761 nan 8.370 nan 0.000 0.520 9 A N 3.320 126.139 122.820 -0.002 0.000 2.506 9 A HA 0.632 4.833 4.320 -0.198 0.000 0.320 9 A C 0.758 178.323 177.584 -0.031 0.000 1.424 9 A CA -0.237 51.797 52.037 -0.004 0.000 1.044 9 A CB 0.189 19.192 19.000 0.005 0.000 1.140 9 A HN 0.542 nan 8.150 nan 0.000 0.538 10 G N 0.653 109.444 108.800 -0.015 0.000 2.557 10 G HA2 0.454 4.295 3.960 -0.198 0.000 0.302 10 G HA3 0.454 4.295 3.960 -0.198 0.000 0.302 10 G C 0.940 175.829 174.900 -0.018 0.000 1.311 10 G CA -0.013 45.075 45.100 -0.021 0.000 1.030 10 G HN 0.809 nan 8.290 nan 0.000 0.509 11 G N -1.791 106.999 108.800 -0.016 0.000 2.511 11 G HA2 0.107 3.949 3.960 -0.198 0.000 0.217 11 G HA3 0.107 3.949 3.960 -0.198 0.000 0.217 11 G C 1.215 176.113 174.900 -0.003 0.000 1.133 11 G CA 1.591 46.684 45.100 -0.012 0.000 0.792 11 G HN 0.563 nan 8.290 nan 0.000 0.539 12 T N -0.733 113.822 114.554 0.000 0.000 2.999 12 T HA 0.228 4.460 4.350 -0.198 0.000 0.247 12 T C 0.583 175.287 174.700 0.008 0.000 1.012 12 T CA 0.599 62.701 62.100 0.004 0.000 1.048 12 T CB 0.370 69.240 68.868 0.005 0.000 1.020 12 T HN 0.582 nan 8.240 nan 0.000 0.478 13 K N 0.053 120.458 120.400 0.009 0.000 2.615 13 K HA 0.580 4.782 4.320 -0.198 0.000 0.291 13 K C -1.861 174.748 176.600 0.015 0.000 1.017 13 K CA -0.877 55.418 56.287 0.013 0.000 0.882 13 K CB 1.419 33.928 32.500 0.014 0.000 1.522 13 K HN -0.241 nan 8.250 nan 0.000 0.412 14 T N 1.026 115.593 114.554 0.021 0.000 2.812 14 T HA 0.402 4.634 4.350 -0.198 0.000 0.282 14 T C -1.357 173.361 174.700 0.030 0.000 0.990 14 T CA -0.596 61.520 62.100 0.026 0.000 0.960 14 T CB 1.272 70.159 68.868 0.033 0.000 0.948 14 T HN 0.509 nan 8.240 nan 0.000 0.438 15 K N 2.041 122.462 120.400 0.034 0.000 2.270 15 K HA 0.826 5.027 4.320 -0.198 0.000 0.255 15 K C -1.327 175.306 176.600 0.055 0.000 0.936 15 K CA -0.640 55.673 56.287 0.043 0.000 0.809 15 K CB 1.480 34.005 32.500 0.043 0.000 1.131 15 K HN 0.697 nan 8.250 nan 0.000 0.427 16 A N 2.638 125.496 122.820 0.064 0.000 2.414 16 A HA 0.731 4.933 4.320 -0.198 0.000 0.306 16 A C -1.293 176.353 177.584 0.104 0.000 1.054 16 A CA -0.562 51.520 52.037 0.076 0.000 0.724 16 A CB 1.360 20.393 19.000 0.055 0.000 1.267 16 A HN 0.765 nan 8.150 nan 0.000 0.418 17 V N -1.103 118.897 119.914 0.143 0.000 2.709 17 V HA 0.941 4.942 4.120 -0.198 0.000 0.308 17 V C -0.071 176.122 176.094 0.165 0.000 1.062 17 V CA -0.391 62.029 62.300 0.201 0.000 0.901 17 V CB 1.051 33.100 31.823 0.376 0.000 1.003 17 V HN 1.871 nan 8.190 nan 0.000 0.425 18 A N 3.900 126.691 122.820 -0.049 0.000 2.337 18 A HA 0.961 5.163 4.320 -0.198 0.000 0.329 18 A C -1.345 176.086 177.584 -0.255 0.000 1.146 18 A CA -0.614 51.379 52.037 -0.072 0.000 0.800 18 A CB 1.125 20.032 19.000 -0.155 0.000 1.220 18 A HN 0.999 nan 8.150 nan 0.000 0.472 19 Y N 0.192 120.499 120.300 0.013 0.000 2.615 19 Y HA 0.432 4.905 4.550 -0.128 0.000 0.341 19 Y C 0.030 175.983 175.900 0.088 0.000 1.089 19 Y CA -0.774 57.368 58.100 0.070 0.000 1.049 19 Y CB 1.925 40.485 38.460 0.168 0.000 1.296 19 Y HN 0.878 nan 8.280 nan 0.000 0.470 20 D N -1.156 119.393 120.400 0.248 0.000 2.507 20 D HA 0.066 4.588 4.640 -0.198 0.000 0.280 20 D C 0.679 177.089 176.300 0.184 0.000 1.219 20 D CA -0.500 53.589 54.000 0.150 0.000 1.085 20 D CB 0.227 41.077 40.800 0.084 0.000 1.134 20 D HN 0.560 nan 8.370 nan 0.000 0.583 21 c N -0.794 117.832 118.600 0.043 0.000 2.576 21 c HA 0.132 4.584 4.570 -0.198 0.000 0.267 21 c C 0.804 174.890 174.090 -0.006 0.000 1.364 21 c CA 0.006 56.268 56.329 -0.112 0.000 1.723 21 c CB -1.564 40.853 42.510 -0.156 0.000 1.778 21 c HN 0.355 nan 8.230 nan 0.000 0.572 22 E N -0.147 120.123 120.200 0.117 0.000 2.499 22 E HA 0.221 4.453 4.350 -0.198 0.000 0.199 22 E C 1.525 178.249 176.600 0.206 0.000 1.016 22 E CA 0.695 57.175 56.400 0.133 0.000 0.933 22 E CB 0.060 29.813 29.700 0.088 0.000 1.050 22 E HN 0.641 nan 8.360 nan 0.000 0.462 23 G N 1.835 110.832 108.800 0.329 0.000 2.162 23 G HA2 -0.313 3.529 3.960 -0.198 0.000 0.260 23 G HA3 -0.313 3.529 3.960 -0.198 0.000 0.260 23 G C 0.061 175.196 174.900 0.393 0.000 0.976 23 G CA 0.219 45.498 45.100 0.299 0.000 0.655 23 G HN 0.357 nan 8.290 nan 0.000 0.533 24 N N -0.004 118.904 118.700 0.346 0.000 2.444 24 N HA 0.501 5.123 4.740 -0.198 0.000 0.271 24 N C -0.119 175.534 175.510 0.238 0.000 1.069 24 N CA -0.633 52.580 53.050 0.272 0.000 0.965 24 N CB 0.775 39.349 38.487 0.146 0.000 1.092 24 N HN 0.235 nan 8.380 nan 0.000 0.476 25 F N 2.801 122.708 119.950 -0.072 0.000 2.529 25 F HA 0.186 4.587 4.527 -0.209 0.000 0.365 25 F C 0.620 176.237 175.800 -0.304 0.000 1.102 25 F CA 0.045 57.714 58.000 -0.551 0.000 1.271 25 F CB 0.372 39.128 39.000 -0.408 0.000 1.120 25 F HN 0.509 nan 8.300 nan 0.000 0.579 26 I N 2.934 122.812 120.570 -1.154 0.000 3.194 26 I HA 0.362 4.414 4.170 -0.198 0.000 0.271 26 I C 1.045 176.530 176.117 -1.053 0.000 1.150 26 I CA 0.479 61.310 61.300 -0.783 0.000 1.440 26 I CB 0.200 37.940 38.000 -0.433 0.000 1.276 26 I HN 0.731 nan 8.210 nan 0.000 0.457 27 G N 0.963 108.861 108.800 -1.503 0.000 2.356 27 G HA2 0.402 4.244 3.960 -0.198 0.000 0.294 27 G HA3 0.402 4.244 3.960 -0.198 0.000 0.294 27 G C -1.918 172.737 174.900 -0.408 0.000 1.423 27 G CA -0.561 44.012 45.100 -0.878 0.000 0.806 27 G HN 0.170 nan 8.290 nan 0.000 0.527 28 E N -1.179 119.031 120.200 0.016 0.000 2.393 28 E HA 0.786 5.017 4.350 -0.198 0.000 0.273 28 E C -0.307 176.328 176.600 0.059 0.000 0.918 28 E CA -1.115 55.356 56.400 0.119 0.000 0.773 28 E CB 2.627 32.479 29.700 0.253 0.000 1.275 28 E HN 1.353 nan 8.360 nan 0.000 0.451 29 G N 0.252 109.084 108.800 0.054 0.000 2.698 29 G HA2 0.544 4.386 3.960 -0.198 0.000 0.293 29 G HA3 0.544 4.386 3.960 -0.198 0.000 0.293 29 G C -1.355 173.568 174.900 0.038 0.000 1.437 29 G CA -0.654 44.467 45.100 0.035 0.000 0.852 29 G HN 0.419 nan 8.290 nan 0.000 0.499 30 S N -0.903 114.815 115.700 0.030 0.000 2.595 30 S HA 0.923 5.275 4.470 -0.198 0.000 0.281 30 S C -0.365 174.248 174.600 0.023 0.000 1.117 30 S CA -0.574 57.643 58.200 0.029 0.000 0.873 30 S CB 2.053 65.270 63.200 0.028 0.000 1.108 30 S HN 1.061 nan 8.310 nan 0.000 0.477 31 S N -0.431 115.283 115.700 0.023 0.000 2.757 31 S HA 0.754 5.105 4.470 -0.198 0.000 0.285 31 S C 0.129 174.741 174.600 0.020 0.000 1.196 31 S CA -0.164 58.048 58.200 0.020 0.000 0.856 31 S CB 0.511 63.724 63.200 0.021 0.000 1.212 31 S HN 1.012 nan 8.310 nan 0.000 0.516 32 G N 0.978 109.790 108.800 0.020 0.000 2.631 32 G HA2 0.454 4.295 3.960 -0.198 0.000 0.271 32 G HA3 0.454 4.295 3.960 -0.198 0.000 0.271 32 G C -2.777 172.136 174.900 0.022 0.000 1.302 32 G CA -0.947 44.164 45.100 0.020 0.000 1.002 32 G HN 0.534 nan 8.290 nan 0.000 0.519 33 P HA 0.106 nan 4.420 nan 0.000 0.265 33 P C 0.691 178.009 177.300 0.030 0.000 1.187 33 P CA 0.704 63.815 63.100 0.018 0.000 0.766 33 P CB 0.811 32.519 31.700 0.014 0.000 0.820 34 G N 1.673 110.486 108.800 0.022 0.000 3.159 34 G HA2 -0.044 3.798 3.960 -0.198 0.000 0.232 34 G HA3 -0.044 3.798 3.960 -0.198 0.000 0.232 34 G C 0.419 175.322 174.900 0.005 0.000 1.116 34 G CA 0.152 45.276 45.100 0.040 0.000 0.767 34 G HN 0.446 nan 8.290 nan 0.000 0.547 35 N N 1.071 119.758 118.700 -0.022 0.000 2.415 35 N HA 0.046 4.667 4.740 -0.198 0.000 0.246 35 N C 1.182 176.667 175.510 -0.042 0.000 1.078 35 N CA -0.782 52.228 53.050 -0.068 0.000 0.942 35 N CB 0.656 39.109 38.487 -0.057 0.000 1.140 35 N HN 0.389 nan 8.380 nan 0.000 0.501 36 Y N 3.427 123.621 120.300 -0.178 0.000 2.483 36 Y HA -0.063 4.367 4.550 -0.199 0.000 0.291 36 Y C 1.300 177.108 175.900 -0.154 0.000 1.143 36 Y CA 1.161 59.175 58.100 -0.143 0.000 1.289 36 Y CB -0.288 38.098 38.460 -0.124 0.000 0.983 36 Y HN 0.556 nan 8.280 nan 0.000 0.556 37 H N 0.665 119.397 119.070 -0.564 0.000 2.495 37 H HA -0.012 4.425 4.556 -0.198 0.000 0.287 37 H C 1.054 176.270 175.328 -0.187 0.000 1.033 37 H CA 1.302 57.072 56.048 -0.464 0.000 1.307 37 H CB -0.106 29.395 29.762 -0.436 0.000 1.401 37 H HN 0.669 nan 8.280 nan 0.000 0.555 38 N N 0.272 118.959 118.700 -0.023 0.000 2.402 38 N HA -0.045 4.576 4.740 -0.198 0.000 0.174 38 N C 1.409 176.926 175.510 0.010 0.000 1.027 38 N CA 0.907 53.957 53.050 -0.001 0.000 0.891 38 N CB 0.746 39.231 38.487 -0.002 0.000 1.016 38 N HN 0.123 nan 8.380 nan 0.000 0.439 39 V N -3.741 116.187 119.914 0.023 0.000 3.382 39 V HA 0.554 4.555 4.120 -0.198 0.000 0.296 39 V C 0.426 176.556 176.094 0.060 0.000 1.529 39 V CA -0.139 62.184 62.300 0.037 0.000 1.048 39 V CB 0.143 31.989 31.823 0.038 0.000 0.878 39 V HN 0.177 nan 8.190 nan 0.000 0.442 40 G N 0.523 109.375 108.800 0.087 0.000 2.690 40 G HA2 -0.069 3.773 3.960 -0.198 0.000 0.686 40 G HA3 -0.069 3.773 3.960 -0.198 0.000 0.686 40 G C -0.330 174.677 174.900 0.179 0.000 1.277 40 G CA -0.099 45.080 45.100 0.131 0.000 0.799 40 G HN 0.619 nan 8.290 nan 0.000 0.613 41 L N 0.911 122.242 121.223 0.179 0.000 1.994 41 L HA 0.054 4.275 4.340 -0.198 0.000 0.208 41 L C 3.064 179.955 176.870 0.035 0.000 1.071 41 L CA 3.514 58.401 54.840 0.079 0.000 0.745 41 L CB -0.984 41.040 42.059 -0.058 0.000 0.892 41 L HN 0.880 nan 8.230 nan 0.000 0.431 42 T N -0.849 113.715 114.554 0.017 0.000 2.708 42 T HA -0.221 4.011 4.350 -0.198 0.000 0.266 42 T C 2.022 176.731 174.700 0.015 0.000 1.037 42 T CA 1.583 63.682 62.100 -0.001 0.000 1.146 42 T CB -0.265 68.602 68.868 -0.003 0.000 0.865 42 T HN 0.160 nan 8.240 nan 0.000 0.435 43 R N 1.776 122.296 120.500 0.035 0.000 2.096 43 R HA 0.144 4.365 4.340 -0.198 0.000 0.235 43 R C 2.318 178.648 176.300 0.051 0.000 1.127 43 R CA 1.593 57.714 56.100 0.036 0.000 0.968 43 R CB -1.042 29.281 30.300 0.038 0.000 0.861 43 R HN 0.353 nan 8.270 nan 0.000 0.440 44 A N 0.830 123.700 122.820 0.084 0.000 1.877 44 A HA -0.100 4.101 4.320 -0.198 0.000 0.216 44 A C 2.072 179.722 177.584 0.110 0.000 1.186 44 A CA 1.532 53.643 52.037 0.123 0.000 0.620 44 A CB -0.502 18.627 19.000 0.216 0.000 0.822 44 A HN 0.275 nan 8.150 nan 0.000 0.443 45 I N 0.172 120.779 120.570 0.061 0.000 2.226 45 I HA -0.213 3.838 4.170 -0.198 0.000 0.245 45 I C 2.337 178.450 176.117 -0.008 0.000 1.100 45 I CA 1.568 62.858 61.300 -0.016 0.000 1.374 45 I CB -1.643 36.294 38.000 -0.106 0.000 1.057 45 I HN 0.480 nan 8.210 nan 0.000 0.413 46 E N 0.691 120.890 120.200 -0.000 0.000 2.110 46 E HA -0.210 4.021 4.350 -0.198 0.000 0.193 46 E C 1.886 178.492 176.600 0.011 0.000 0.988 46 E CA 1.002 57.402 56.400 -0.000 0.000 0.804 46 E CB -0.095 29.606 29.700 0.002 0.000 0.745 46 E HN 0.490 nan 8.360 nan 0.000 0.458 47 N N 0.845 119.560 118.700 0.025 0.000 2.120 47 N HA -0.114 4.508 4.740 -0.198 0.000 0.188 47 N C 1.910 177.439 175.510 0.032 0.000 1.024 47 N CA 0.897 53.964 53.050 0.029 0.000 0.852 47 N CB -0.160 38.349 38.487 0.037 0.000 1.003 47 N HN 0.197 nan 8.380 nan 0.000 0.424 48 I N 0.836 121.432 120.570 0.043 0.000 2.202 48 I HA -0.238 3.813 4.170 -0.198 0.000 0.242 48 I C 2.327 178.459 176.117 0.025 0.000 1.091 48 I CA 0.986 62.314 61.300 0.047 0.000 1.368 48 I CB -0.151 37.895 38.000 0.076 0.000 1.058 48 I HN 0.035 nan 8.210 nan 0.000 0.410 49 K N 1.460 121.865 120.400 0.009 0.000 2.063 49 K HA -0.249 3.952 4.320 -0.198 0.000 0.208 49 K C 1.985 178.587 176.600 0.003 0.000 1.048 49 K CA 1.720 58.006 56.287 -0.002 0.000 0.928 49 K CB -0.248 32.244 32.500 -0.014 0.000 0.713 49 K HN 0.320 nan 8.250 nan 0.000 0.442 50 E N -0.651 119.553 120.200 0.006 0.000 2.051 50 E HA -0.188 4.043 4.350 -0.198 0.000 0.192 50 E C 1.786 178.392 176.600 0.009 0.000 0.991 50 E CA 1.150 57.554 56.400 0.006 0.000 0.799 50 E CB -0.234 29.471 29.700 0.008 0.000 0.748 50 E HN 0.406 nan 8.360 nan 0.000 0.449 51 A N 0.521 123.351 122.820 0.016 0.000 1.902 51 A HA -0.140 4.061 4.320 -0.198 0.000 0.217 51 A C 2.414 180.009 177.584 0.017 0.000 1.181 51 A CA 1.471 53.520 52.037 0.020 0.000 0.623 51 A CB -0.713 18.305 19.000 0.029 0.000 0.818 51 A HN 0.231 nan 8.150 nan 0.000 0.443 52 V N 0.361 120.285 119.914 0.017 0.000 2.295 52 V HA -0.294 3.707 4.120 -0.198 0.000 0.246 52 V C 2.578 178.671 176.094 -0.001 0.000 1.049 52 V CA 2.485 64.793 62.300 0.013 0.000 1.024 52 V CB -0.669 31.163 31.823 0.015 0.000 0.648 52 V HN 0.747 nan 8.190 nan 0.000 0.447 53 K N 0.005 120.403 120.400 -0.004 0.000 2.097 53 K HA -0.162 4.040 4.320 -0.198 0.000 0.206 53 K C 2.048 178.638 176.600 -0.017 0.000 1.049 53 K CA 1.740 58.020 56.287 -0.011 0.000 0.933 53 K CB -0.252 32.243 32.500 -0.009 0.000 0.717 53 K HN 0.443 nan 8.250 nan 0.000 0.442 54 I N 0.905 121.468 120.570 -0.011 0.000 2.202 54 I HA -0.236 3.815 4.170 -0.198 0.000 0.242 54 I C 2.530 178.628 176.117 -0.031 0.000 1.091 54 I CA 1.180 62.471 61.300 -0.015 0.000 1.368 54 I CB -0.409 37.590 38.000 -0.002 0.000 1.058 54 I HN 0.279 nan 8.210 nan 0.000 0.410 55 A N 0.669 123.472 122.820 -0.029 0.000 1.902 55 A HA -0.115 4.087 4.320 -0.198 0.000 0.217 55 A C 2.388 179.907 177.584 -0.109 0.000 1.181 55 A CA 1.864 53.864 52.037 -0.061 0.000 0.623 55 A CB -0.730 18.255 19.000 -0.025 0.000 0.818 55 A HN 0.440 nan 8.150 nan 0.000 0.443 56 A N -1.476 121.302 122.820 -0.070 0.000 2.208 56 A HA 0.247 4.449 4.320 -0.198 0.000 0.209 56 A C 1.016 178.557 177.584 -0.072 0.000 1.161 56 A CA 0.841 52.834 52.037 -0.073 0.000 0.782 56 A CB -0.406 18.571 19.000 -0.037 0.000 0.816 56 A HN 0.502 nan 8.150 nan 0.000 0.477 57 K N -1.574 118.788 120.400 -0.064 0.000 3.071 57 K HA -0.181 4.020 4.320 -0.198 0.000 0.265 57 K C 0.572 177.150 176.600 -0.038 0.000 1.060 57 K CA 0.364 56.620 56.287 -0.052 0.000 0.767 57 K CB -2.174 30.287 32.500 -0.065 0.000 1.241 57 K HN 1.408 nan 8.250 nan 0.000 0.486 58 G N -0.313 108.468 108.800 -0.031 0.000 2.288 58 G HA2 -0.032 3.809 3.960 -0.198 0.000 0.227 58 G HA3 -0.032 3.809 3.960 -0.198 0.000 0.227 58 G C -1.632 173.256 174.900 -0.020 0.000 1.339 58 G CA -0.874 44.212 45.100 -0.023 0.000 1.057 58 G HN -0.004 nan 8.290 nan 0.000 0.470 59 E N 0.550 120.740 120.200 -0.017 0.000 2.383 59 E HA 0.569 4.800 4.350 -0.198 0.000 0.264 59 E C 0.514 177.107 176.600 -0.012 0.000 1.050 59 E CA 0.436 56.828 56.400 -0.013 0.000 0.896 59 E CB 1.476 31.169 29.700 -0.012 0.000 0.982 59 E HN 0.996 nan 8.360 nan 0.000 0.424 60 A N 2.297 125.113 122.820 -0.006 0.000 2.320 60 A HA 0.327 4.529 4.320 -0.198 0.000 0.334 60 A C 0.396 177.982 177.584 0.004 0.000 1.147 60 A CA -0.589 51.448 52.037 0.001 0.000 0.820 60 A CB 0.773 19.779 19.000 0.010 0.000 1.218 60 A HN 0.504 nan 8.150 nan 0.000 0.482 61 D N -0.218 120.187 120.400 0.008 0.000 2.259 61 D HA 0.126 4.648 4.640 -0.198 0.000 0.216 61 D C -0.010 176.298 176.300 0.013 0.000 0.961 61 D CA 1.467 55.471 54.000 0.006 0.000 0.878 61 D CB 0.447 41.249 40.800 0.002 0.000 1.009 61 D HN 0.233 nan 8.370 nan 0.000 0.490 62 V N 1.346 121.276 119.914 0.026 0.000 2.709 62 V HA 0.374 4.376 4.120 -0.198 0.000 0.308 62 V C -0.373 175.753 176.094 0.054 0.000 1.062 62 V CA -0.783 61.539 62.300 0.037 0.000 0.901 62 V CB 2.897 34.745 31.823 0.041 0.000 1.003 62 V HN -0.244 nan 8.190 nan 0.000 0.425 63 V N 2.868 122.813 119.914 0.051 0.000 2.525 63 V HA 0.794 4.795 4.120 -0.198 0.000 0.299 63 V C 0.442 176.575 176.094 0.065 0.000 1.034 63 V CA -0.330 62.005 62.300 0.058 0.000 0.863 63 V CB 1.995 33.843 31.823 0.041 0.000 0.999 63 V HN 0.999 nan 8.190 nan 0.000 0.423 64 G N 5.337 114.183 108.800 0.077 0.000 2.372 64 G HA2 0.762 4.604 3.960 -0.198 0.000 0.323 64 G HA3 0.762 4.604 3.960 -0.198 0.000 0.323 64 G C -0.683 174.250 174.900 0.055 0.000 1.152 64 G CA -0.644 44.498 45.100 0.070 0.000 0.906 64 G HN 0.767 nan 8.290 nan 0.000 0.460 65 M N 1.910 121.535 119.600 0.042 0.000 2.446 65 M HA 0.733 5.094 4.480 -0.198 0.000 0.294 65 M C -0.336 175.960 176.300 -0.008 0.000 1.158 65 M CA -0.944 54.377 55.300 0.034 0.000 0.899 65 M CB 2.640 35.282 32.600 0.071 0.000 1.687 65 M HN 0.501 nan 8.290 nan 0.000 0.455 66 G N 2.322 111.106 108.800 -0.026 0.000 2.384 66 G HA2 0.604 4.446 3.960 -0.198 0.000 0.316 66 G HA3 0.604 4.446 3.960 -0.198 0.000 0.316 66 G C -1.115 173.739 174.900 -0.078 0.000 1.160 66 G CA -0.583 44.479 45.100 -0.063 0.000 0.936 66 G HN 0.616 nan 8.290 nan 0.000 0.455 67 V N 1.911 121.737 119.914 -0.147 0.000 2.459 67 V HA 0.713 4.714 4.120 -0.198 0.000 0.295 67 V C 0.628 176.577 176.094 -0.242 0.000 1.029 67 V CA -0.941 61.208 62.300 -0.251 0.000 0.874 67 V CB 1.325 32.825 31.823 -0.539 0.000 0.985 67 V HN 0.994 nan 8.190 nan 0.000 0.438 68 A N 3.123 125.828 122.820 -0.191 0.000 2.316 68 A HA 0.726 4.928 4.320 -0.198 0.000 0.284 68 A C 1.269 178.750 177.584 -0.172 0.000 1.115 68 A CA 0.457 52.407 52.037 -0.146 0.000 0.812 68 A CB 0.522 19.470 19.000 -0.087 0.000 1.064 68 A HN 2.094 nan 8.150 nan 0.000 0.489 69 G N 0.163 108.895 108.800 -0.114 0.000 2.213 69 G HA2 -0.174 3.667 3.960 -0.198 0.000 0.226 69 G HA3 -0.174 3.667 3.960 -0.198 0.000 0.226 69 G C 0.168 175.070 174.900 0.003 0.000 0.992 69 G CA 0.117 45.215 45.100 -0.004 0.000 0.632 69 G HN 0.875 nan 8.290 nan 0.000 0.511 70 L N 1.925 123.047 121.223 -0.168 0.000 2.480 70 L HA 0.334 4.555 4.340 -0.198 0.000 0.243 70 L C 0.159 177.074 176.870 0.076 0.000 1.315 70 L CA -0.315 54.402 54.840 -0.205 0.000 1.231 70 L CB 0.208 41.779 42.059 -0.813 0.000 1.444 70 L HN 0.027 nan 8.230 nan 0.000 0.409 71 D N 0.476 120.937 120.400 0.102 0.000 2.368 71 D HA 0.079 4.600 4.640 -0.198 0.000 0.218 71 D C 0.555 176.965 176.300 0.182 0.000 1.112 71 D CA 0.328 54.381 54.000 0.089 0.000 0.834 71 D CB 0.791 41.583 40.800 -0.013 0.000 0.953 71 D HN 0.483 nan 8.370 nan 0.000 0.505 72 S N -0.741 115.134 115.700 0.292 0.000 2.547 72 S HA 0.199 4.550 4.470 -0.198 0.000 0.270 72 S C 0.813 175.588 174.600 0.290 0.000 1.150 72 S CA -0.910 57.438 58.200 0.246 0.000 0.850 72 S CB 2.360 65.738 63.200 0.297 0.000 1.118 72 S HN -0.006 nan 8.310 nan 0.000 0.461 73 K N 0.542 120.950 120.400 0.013 0.000 2.152 73 K HA -0.116 4.086 4.320 -0.198 0.000 0.206 73 K C 0.910 177.531 176.600 0.035 0.000 1.048 73 K CA 1.719 57.983 56.287 -0.038 0.000 0.933 73 K CB -0.761 31.551 32.500 -0.313 0.000 0.721 73 K HN 0.502 nan 8.250 nan 0.000 0.447 74 F N 2.762 122.846 119.950 0.224 0.000 2.216 74 F HA -0.120 4.289 4.527 -0.197 0.000 0.300 74 F C 1.988 177.923 175.800 0.224 0.000 1.085 74 F CA 1.172 59.287 58.000 0.192 0.000 1.326 74 F CB -0.502 38.594 39.000 0.159 0.000 1.027 74 F HN 0.081 nan 8.300 nan 0.000 0.497 75 D N -0.994 119.666 120.400 0.433 0.000 2.117 75 D HA -0.180 4.341 4.640 -0.198 0.000 0.198 75 D C 2.099 178.504 176.300 0.175 0.000 0.982 75 D CA 1.212 55.415 54.000 0.338 0.000 0.828 75 D CB -0.569 40.425 40.800 0.322 0.000 0.967 75 D HN 0.316 nan 8.370 nan 0.000 0.464 76 W N 2.013 123.400 121.300 0.146 0.000 2.358 76 W HA -0.076 4.462 4.660 -0.204 0.000 0.303 76 W C 2.476 179.053 176.519 0.097 0.000 1.208 76 W CA 0.675 58.091 57.345 0.118 0.000 1.274 76 W CB -0.431 29.069 29.460 0.066 0.000 1.138 76 W HN 0.036 nan 8.180 nan 0.000 0.515 77 E N -0.187 120.197 120.200 0.307 0.000 2.153 77 E HA -0.201 4.031 4.350 -0.198 0.000 0.194 77 E C 1.614 178.283 176.600 0.114 0.000 0.988 77 E CA 1.371 57.885 56.400 0.189 0.000 0.811 77 E CB -0.506 29.301 29.700 0.177 0.000 0.746 77 E HN 0.551 nan 8.360 nan 0.000 0.466 78 N N -0.341 118.412 118.700 0.087 0.000 2.207 78 N HA -0.095 4.527 4.740 -0.198 0.000 0.182 78 N C 1.632 177.071 175.510 -0.119 0.000 1.020 78 N CA 0.519 53.542 53.050 -0.045 0.000 0.858 78 N CB -0.053 38.351 38.487 -0.138 0.000 0.991 78 N HN 0.031 nan 8.380 nan 0.000 0.427 79 F N 1.953 121.736 119.950 -0.279 0.000 2.123 79 F HA -0.024 4.383 4.527 -0.201 0.000 0.289 79 F C 2.385 178.096 175.800 -0.147 0.000 1.099 79 F CA 1.078 58.902 58.000 -0.293 0.000 1.234 79 F CB -0.722 38.065 39.000 -0.356 0.000 1.034 79 F HN -0.152 nan 8.300 nan 0.000 0.479 80 T N 1.991 116.572 114.554 0.046 0.000 2.594 80 T HA -0.222 4.009 4.350 -0.198 0.000 0.266 80 T C -0.446 174.189 174.700 -0.109 0.000 1.070 80 T CA 2.584 64.691 62.100 0.012 0.000 1.166 80 T CB -1.600 67.380 68.868 0.186 0.000 0.862 80 T HN 0.187 nan 8.240 nan 0.000 0.436 81 P HA -0.024 nan 4.420 nan 0.000 0.216 81 P C 1.435 178.648 177.300 -0.144 0.000 1.150 81 P CA 0.999 64.048 63.100 -0.085 0.000 0.843 81 P CB -0.169 31.498 31.700 -0.055 0.000 0.787 82 L N -1.721 119.359 121.223 -0.238 0.000 2.168 82 L HA 0.054 4.276 4.340 -0.198 0.000 0.203 82 L C 2.444 179.120 176.870 -0.323 0.000 1.078 82 L CA 1.051 55.734 54.840 -0.261 0.000 0.780 82 L CB -1.171 40.717 42.059 -0.285 0.000 0.939 82 L HN -0.107 nan 8.230 nan 0.000 0.451 83 A N -0.520 121.980 122.820 -0.534 0.000 2.019 83 A HA -0.221 3.980 4.320 -0.198 0.000 0.219 83 A C 2.474 179.924 177.584 -0.222 0.000 1.164 83 A CA 1.878 53.621 52.037 -0.490 0.000 0.644 83 A CB -0.574 17.963 19.000 -0.772 0.000 0.805 83 A HN 0.349 nan 8.150 nan 0.000 0.449 84 S N -0.699 114.899 115.700 -0.170 0.000 2.507 84 S HA -0.002 4.350 4.470 -0.198 0.000 0.235 84 S C 1.605 176.163 174.600 -0.071 0.000 0.988 84 S CA 0.933 59.083 58.200 -0.084 0.000 0.944 84 S CB -0.525 62.641 63.200 -0.057 0.000 0.762 84 S HN 0.539 nan 8.310 nan 0.000 0.526 85 L N 0.570 121.737 121.223 -0.092 0.000 2.418 85 L HA 0.145 4.366 4.340 -0.198 0.000 0.218 85 L C 1.994 178.831 176.870 -0.056 0.000 1.125 85 L CA 0.394 55.193 54.840 -0.069 0.000 0.835 85 L CB -0.396 41.617 42.059 -0.076 0.000 0.953 85 L HN 0.334 nan 8.230 nan 0.000 0.454 86 I N 0.226 120.758 120.570 -0.064 0.000 2.335 86 I HA -0.183 3.868 4.170 -0.198 0.000 0.251 86 I C 1.084 177.187 176.117 -0.023 0.000 1.129 86 I CA 0.754 62.029 61.300 -0.042 0.000 1.402 86 I CB -0.157 37.818 38.000 -0.040 0.000 1.069 86 I HN 0.275 nan 8.210 nan 0.000 0.424 87 A N -1.002 121.806 122.820 -0.020 0.000 2.610 87 A HA 0.486 4.687 4.320 -0.198 0.000 0.291 87 A C -2.214 175.365 177.584 -0.008 0.000 1.086 87 A CA -0.853 51.179 52.037 -0.009 0.000 0.677 87 A CB 0.406 19.407 19.000 0.002 0.000 1.278 87 A HN -0.210 nan 8.150 nan 0.000 0.414 88 P HA -0.102 nan 4.420 nan 0.000 0.216 88 P C 0.102 177.403 177.300 0.002 0.000 1.150 88 P CA 1.669 64.766 63.100 -0.003 0.000 0.843 88 P CB 0.221 31.920 31.700 -0.002 0.000 0.787 89 K N -0.328 120.077 120.400 0.007 0.000 2.507 89 K HA 0.456 4.658 4.320 -0.198 0.000 0.252 89 K C -1.788 174.825 176.600 0.022 0.000 0.943 89 K CA -0.781 55.515 56.287 0.015 0.000 0.808 89 K CB 1.219 33.730 32.500 0.018 0.000 1.142 89 K HN -0.336 nan 8.250 nan 0.000 0.426 90 V N 5.608 125.538 119.914 0.025 0.000 2.577 90 V HA 0.543 4.545 4.120 -0.198 0.000 0.303 90 V C -0.851 175.273 176.094 0.051 0.000 1.042 90 V CA -0.850 61.470 62.300 0.033 0.000 0.872 90 V CB 1.622 33.454 31.823 0.015 0.000 0.998 90 V HN 0.626 nan 8.190 nan 0.000 0.423 91 I N 5.822 126.429 120.570 0.061 0.000 2.362 91 I HA 0.525 4.576 4.170 -0.198 0.000 0.289 91 I C -0.277 175.885 176.117 0.075 0.000 0.994 91 I CA -0.047 61.295 61.300 0.070 0.000 1.158 91 I CB 1.482 39.524 38.000 0.070 0.000 1.315 91 I HN 0.395 nan 8.210 nan 0.000 0.451 92 I N 5.963 126.601 120.570 0.113 0.000 2.433 92 I HA 0.527 4.578 4.170 -0.198 0.000 0.292 92 I C -0.272 175.948 176.117 0.172 0.000 1.001 92 I CA -0.591 60.796 61.300 0.146 0.000 1.119 92 I CB 1.355 39.498 38.000 0.239 0.000 1.289 92 I HN 0.460 nan 8.210 nan 0.000 0.438 93 Q N 3.192 123.015 119.800 0.038 0.000 2.615 93 Q HA 0.471 4.692 4.340 -0.198 0.000 0.298 93 Q C -1.015 174.959 176.000 -0.044 0.000 1.023 93 Q CA -0.933 54.850 55.803 -0.033 0.000 0.768 93 Q CB 1.895 30.404 28.738 -0.383 0.000 1.500 93 Q HN 0.586 nan 8.270 nan 0.000 0.441 94 H N 1.051 120.099 119.070 -0.037 0.000 2.771 94 H HA -0.043 4.394 4.556 -0.198 0.000 0.364 94 H C 0.784 176.035 175.328 -0.128 0.000 1.133 94 H CA -0.008 55.998 56.048 -0.069 0.000 1.423 94 H CB 0.992 30.756 29.762 0.004 0.000 1.425 94 H HN 0.628 nan 8.280 nan 0.000 0.606 95 D N 2.009 122.420 120.400 0.020 0.000 2.178 95 D HA -0.134 4.387 4.640 -0.198 0.000 0.201 95 D C 2.025 178.318 176.300 -0.011 0.000 0.980 95 D CA 1.153 55.137 54.000 -0.027 0.000 0.842 95 D CB -0.800 39.976 40.800 -0.041 0.000 0.948 95 D HN 0.724 nan 8.370 nan 0.000 0.472 96 G N 0.691 109.504 108.800 0.021 0.000 2.422 96 G HA2 -0.134 3.708 3.960 -0.198 0.000 0.218 96 G HA3 -0.134 3.708 3.960 -0.198 0.000 0.218 96 G C 1.871 176.773 174.900 0.003 0.000 1.140 96 G CA 0.806 45.926 45.100 0.033 0.000 0.775 96 G HN 0.308 nan 8.290 nan 0.000 0.545 97 V N 2.180 122.051 119.914 -0.072 0.000 2.427 97 V HA -0.157 3.845 4.120 -0.198 0.000 0.248 97 V C 2.759 178.660 176.094 -0.322 0.000 1.051 97 V CA 1.698 63.837 62.300 -0.269 0.000 1.048 97 V CB -0.436 31.025 31.823 -0.602 0.000 0.666 97 V HN 0.641 nan 8.190 nan 0.000 0.456 98 I N -0.609 119.833 120.570 -0.213 0.000 2.546 98 I HA -0.015 4.037 4.170 -0.198 0.000 0.255 98 I C 2.373 178.475 176.117 -0.024 0.000 1.163 98 I CA 1.555 62.782 61.300 -0.121 0.000 1.457 98 I CB -0.675 37.282 38.000 -0.072 0.000 1.092 98 I HN 0.126 nan 8.210 nan 0.000 0.434 99 A N 1.746 124.555 122.820 -0.019 0.000 1.930 99 A HA -0.116 4.086 4.320 -0.198 0.000 0.217 99 A C 2.268 179.863 177.584 0.018 0.000 1.175 99 A CA 1.687 53.728 52.037 0.007 0.000 0.627 99 A CB -0.738 18.275 19.000 0.021 0.000 0.815 99 A HN 0.526 nan 8.150 nan 0.000 0.443 100 L N -1.590 119.664 121.223 0.052 0.000 2.005 100 L HA -0.011 4.211 4.340 -0.198 0.000 0.207 100 L C 2.058 179.050 176.870 0.203 0.000 1.072 100 L CA 1.926 56.840 54.840 0.122 0.000 0.744 100 L CB -0.785 41.402 42.059 0.214 0.000 0.895 100 L HN 0.296 nan 8.230 nan 0.000 0.433 101 F N 0.501 120.428 119.950 -0.038 0.000 2.269 101 F HA -0.083 4.342 4.527 -0.170 0.000 0.301 101 F C 2.558 178.297 175.800 -0.102 0.000 1.082 101 F CA 0.591 58.557 58.000 -0.056 0.000 1.360 101 F CB -1.589 37.384 39.000 -0.046 0.000 1.041 101 F HN 0.253 nan 8.300 nan 0.000 0.512 102 A N -0.484 122.380 122.820 0.073 0.000 2.019 102 A HA -0.141 4.060 4.320 -0.198 0.000 0.219 102 A C 2.144 179.656 177.584 -0.121 0.000 1.164 102 A CA 1.616 53.635 52.037 -0.030 0.000 0.644 102 A CB -0.272 18.709 19.000 -0.032 0.000 0.805 102 A HN 0.252 nan 8.150 nan 0.000 0.449 103 E N -1.098 118.967 120.200 -0.225 0.000 2.206 103 E HA -0.042 4.189 4.350 -0.198 0.000 0.195 103 E C 2.134 178.490 176.600 -0.406 0.000 0.935 103 E CA 1.548 57.661 56.400 -0.478 0.000 0.875 103 E CB -0.821 28.198 29.700 -1.133 0.000 0.841 103 E HN 0.718 nan 8.360 nan 0.000 0.477 104 T N -0.846 113.548 114.554 -0.266 0.000 3.081 104 T HA 0.050 4.281 4.350 -0.198 0.000 0.255 104 T C 0.906 175.527 174.700 -0.132 0.000 1.113 104 T CA -0.087 61.949 62.100 -0.106 0.000 1.082 104 T CB 0.055 68.937 68.868 0.024 0.000 0.939 104 T HN -0.018 nan 8.240 nan 0.000 0.506 105 L N 0.732 121.854 121.223 -0.167 0.000 4.040 105 L HA -0.097 4.124 4.340 -0.198 0.000 0.410 105 L C 1.424 178.095 176.870 -0.333 0.000 1.187 105 L CA 0.969 55.695 54.840 -0.191 0.000 0.956 105 L CB -1.982 40.002 42.059 -0.125 0.000 2.022 105 L HN 0.792 nan 8.230 nan 0.000 0.897 106 G N -2.801 105.572 108.800 -0.711 0.000 2.176 106 G HA2 -0.209 3.632 3.960 -0.198 0.000 0.232 106 G HA3 -0.209 3.632 3.960 -0.198 0.000 0.232 106 G C 0.348 174.879 174.900 -0.615 0.000 0.986 106 G CA 0.232 44.617 45.100 -1.190 0.000 0.643 106 G HN 0.377 nan 8.290 nan 0.000 0.522 107 E N 0.839 120.874 120.200 -0.274 0.000 2.280 107 E HA 0.475 4.706 4.350 -0.198 0.000 0.261 107 E C -2.302 174.390 176.600 0.153 0.000 1.088 107 E CA -1.939 54.448 56.400 -0.021 0.000 0.915 107 E CB 0.499 30.188 29.700 -0.019 0.000 1.141 107 E HN 0.106 nan 8.360 nan 0.000 0.433 108 P HA 0.203 nan 4.420 nan 0.000 0.268 108 P C -0.355 177.048 177.300 0.172 0.000 1.208 108 P CA 0.399 63.546 63.100 0.078 0.000 0.777 108 P CB 0.545 32.192 31.700 -0.088 0.000 0.875 109 G N -0.532 108.404 108.800 0.225 0.000 2.322 109 G HA2 0.443 4.284 3.960 -0.198 0.000 0.295 109 G HA3 0.443 4.284 3.960 -0.198 0.000 0.295 109 G C -2.103 172.958 174.900 0.269 0.000 1.369 109 G CA -0.444 44.808 45.100 0.254 0.000 0.821 109 G HN 0.400 nan 8.290 nan 0.000 0.536 110 V N -0.572 119.509 119.914 0.279 0.000 2.760 110 V HA 0.799 4.800 4.120 -0.198 0.000 0.309 110 V C -0.738 175.530 176.094 0.290 0.000 1.077 110 V CA -0.775 61.675 62.300 0.249 0.000 0.910 110 V CB 1.685 33.616 31.823 0.180 0.000 1.008 110 V HN 1.196 nan 8.190 nan 0.000 0.424 111 V N 5.280 125.345 119.914 0.252 0.000 2.789 111 V HA 0.715 4.716 4.120 -0.198 0.000 0.311 111 V C -1.056 175.154 176.094 0.193 0.000 1.073 111 V CA -0.338 62.101 62.300 0.233 0.000 0.921 111 V CB 2.454 34.396 31.823 0.198 0.000 1.009 111 V HN 0.636 nan 8.190 nan 0.000 0.426 112 V N 7.687 127.704 119.914 0.171 0.000 2.398 112 V HA 0.551 4.553 4.120 -0.198 0.000 0.286 112 V C -0.198 176.028 176.094 0.220 0.000 1.026 112 V CA -0.359 62.065 62.300 0.207 0.000 0.868 112 V CB 1.524 33.492 31.823 0.241 0.000 0.982 112 V HN 0.698 nan 8.190 nan 0.000 0.443 113 I N 4.386 125.081 120.570 0.209 0.000 2.382 113 I HA 0.647 4.698 4.170 -0.198 0.000 0.285 113 I C 0.186 176.403 176.117 0.166 0.000 1.007 113 I CA -0.460 60.954 61.300 0.190 0.000 1.142 113 I CB 1.663 39.733 38.000 0.118 0.000 1.289 113 I HN 0.650 nan 8.210 nan 0.000 0.453 114 A N 5.113 128.033 122.820 0.168 0.000 2.399 114 A HA 0.810 5.012 4.320 -0.198 0.000 0.327 114 A C 0.197 177.734 177.584 -0.079 0.000 1.367 114 A CA -0.275 51.754 52.037 -0.013 0.000 0.842 114 A CB 0.511 19.371 19.000 -0.233 0.000 1.142 114 A HN 0.826 nan 8.150 nan 0.000 0.495 115 G N 0.133 108.921 108.800 -0.021 0.000 3.364 115 G HA2 0.364 4.206 3.960 -0.198 0.000 0.191 115 G HA3 0.364 4.206 3.960 -0.198 0.000 0.191 115 G C 0.914 175.817 174.900 0.004 0.000 1.352 115 G CA 0.730 45.817 45.100 -0.022 0.000 0.758 115 G HN 0.315 nan 8.290 nan 0.000 0.730 116 T N 0.518 115.092 114.554 0.033 0.000 2.788 116 T HA 0.166 4.397 4.350 -0.198 0.000 0.268 116 T C 1.173 175.943 174.700 0.117 0.000 1.044 116 T CA 1.549 63.694 62.100 0.075 0.000 1.139 116 T CB -0.354 68.551 68.868 0.061 0.000 0.867 116 T HN 0.625 nan 8.240 nan 0.000 0.454 117 G N 0.195 109.044 108.800 0.082 0.000 3.016 117 G HA2 0.604 4.446 3.960 -0.198 0.000 0.270 117 G HA3 0.604 4.446 3.960 -0.198 0.000 0.270 117 G C -1.012 173.932 174.900 0.073 0.000 1.352 117 G CA -0.364 44.791 45.100 0.092 0.000 1.060 117 G HN 0.402 nan 8.290 nan 0.000 0.538 118 S N -2.466 113.276 115.700 0.071 0.000 2.556 118 S HA 0.798 5.149 4.470 -0.198 0.000 0.271 118 S C -1.357 173.284 174.600 0.069 0.000 1.135 118 S CA -0.683 57.559 58.200 0.071 0.000 0.858 118 S CB 1.911 65.152 63.200 0.069 0.000 1.114 118 S HN 1.751 nan 8.310 nan 0.000 0.468 119 V N 0.813 120.783 119.914 0.092 0.000 3.236 119 V HA 0.668 4.669 4.120 -0.198 0.000 0.287 119 V C -1.942 174.232 176.094 0.134 0.000 1.491 119 V CA -0.530 61.825 62.300 0.092 0.000 1.037 119 V CB 2.069 33.928 31.823 0.061 0.000 1.160 119 V HN 1.088 nan 8.190 nan 0.000 0.453 120 V N 4.957 124.956 119.914 0.142 0.000 2.407 120 V HA 0.637 4.638 4.120 -0.198 0.000 0.291 120 V C -0.510 175.689 176.094 0.175 0.000 1.018 120 V CA -0.567 61.839 62.300 0.175 0.000 0.842 120 V CB 1.626 33.564 31.823 0.191 0.000 0.996 120 V HN 0.864 nan 8.190 nan 0.000 0.426 121 E N 2.943 123.254 120.200 0.185 0.000 2.191 121 E HA 0.760 4.991 4.350 -0.198 0.000 0.274 121 E C 0.024 176.767 176.600 0.239 0.000 0.948 121 E CA -0.408 56.116 56.400 0.207 0.000 0.802 121 E CB 2.906 32.717 29.700 0.185 0.000 1.137 121 E HN 0.805 nan 8.360 nan 0.000 0.397 122 G N 0.982 109.947 108.800 0.276 0.000 2.660 122 G HA2 0.485 4.326 3.960 -0.198 0.000 0.294 122 G HA3 0.485 4.326 3.960 -0.198 0.000 0.294 122 G C -2.071 173.061 174.900 0.386 0.000 1.369 122 G CA -0.496 44.776 45.100 0.287 0.000 0.912 122 G HN 0.325 nan 8.290 nan 0.000 0.479 123 Y N 0.665 121.065 120.300 0.167 0.000 2.433 123 Y HA 0.413 4.847 4.550 -0.194 0.000 0.337 123 Y C 0.450 176.345 175.900 -0.009 0.000 1.026 123 Y CA -1.496 56.630 58.100 0.043 0.000 1.037 123 Y CB 1.777 40.360 38.460 0.205 0.000 1.245 123 Y HN 0.640 nan 8.280 nan 0.000 0.443 124 N N 2.973 121.343 118.700 -0.551 0.000 2.238 124 N HA 0.344 4.966 4.740 -0.198 0.000 0.222 124 N C 0.872 175.966 175.510 -0.693 0.000 1.133 124 N CA 0.256 53.022 53.050 -0.474 0.000 0.854 124 N CB 0.803 39.137 38.487 -0.255 0.000 1.041 124 N HN 0.974 nan 8.380 nan 0.000 0.510 125 G N 1.185 109.098 108.800 -1.478 0.000 2.232 125 G HA2 -0.317 3.524 3.960 -0.198 0.000 0.226 125 G HA3 -0.317 3.524 3.960 -0.198 0.000 0.226 125 G C 0.597 175.160 174.900 -0.562 0.000 0.996 125 G CA 0.572 45.093 45.100 -0.964 0.000 0.626 125 G HN 0.459 nan 8.290 nan 0.000 0.509 126 K N -0.445 119.637 120.400 -0.530 0.000 2.735 126 K HA 0.306 4.507 4.320 -0.198 0.000 0.197 126 K C -0.028 176.489 176.600 -0.139 0.000 1.468 126 K CA 0.451 56.631 56.287 -0.178 0.000 1.109 126 K CB 0.551 32.973 32.500 -0.131 0.000 1.732 126 K HN 0.241 nan 8.250 nan 0.000 0.541 127 E N -0.037 120.040 120.200 -0.205 0.000 2.212 127 E HA 0.360 4.592 4.350 -0.198 0.000 0.270 127 E C -1.323 175.197 176.600 -0.134 0.000 0.956 127 E CA -0.603 55.729 56.400 -0.112 0.000 0.825 127 E CB 1.230 30.905 29.700 -0.043 0.000 1.167 127 E HN 0.015 nan 8.360 nan 0.000 0.400 128 F N 1.522 121.572 119.950 0.167 0.000 2.420 128 F HA 0.429 4.828 4.527 -0.213 0.000 0.342 128 F C -0.576 175.289 175.800 0.109 0.000 1.113 128 F CA -0.735 57.370 58.000 0.175 0.000 1.059 128 F CB 0.566 39.599 39.000 0.056 0.000 1.128 128 F HN 0.154 nan 8.300 nan 0.000 0.475 129 L N 3.032 124.434 121.223 0.297 0.000 2.323 129 L HA 0.748 4.969 4.340 -0.198 0.000 0.265 129 L C -0.525 176.485 176.870 0.233 0.000 1.012 129 L CA -0.944 54.024 54.840 0.213 0.000 0.820 129 L CB 2.121 44.270 42.059 0.151 0.000 1.334 129 L HN 0.598 nan 8.230 nan 0.000 0.427 130 R N 0.272 120.893 120.500 0.202 0.000 2.629 130 R HA 0.842 5.064 4.340 -0.198 0.000 0.266 130 R C -2.077 174.319 176.300 0.160 0.000 1.051 130 R CA -0.673 55.540 56.100 0.189 0.000 0.895 130 R CB 2.056 32.473 30.300 0.195 0.000 1.246 130 R HN 0.509 nan 8.270 nan 0.000 0.459 131 V N 1.016 121.017 119.914 0.145 0.000 2.841 131 V HA 0.962 4.964 4.120 -0.198 0.000 0.310 131 V C 0.417 176.556 176.094 0.075 0.000 1.090 131 V CA 0.212 62.576 62.300 0.107 0.000 0.930 131 V CB 0.942 32.842 31.823 0.128 0.000 1.014 131 V HN 1.216 nan 8.190 nan 0.000 0.425 132 G N 2.422 111.246 108.800 0.040 0.000 2.598 132 G HA2 0.312 4.154 3.960 -0.198 0.000 0.244 132 G HA3 0.312 4.154 3.960 -0.198 0.000 0.244 132 G C 0.982 175.897 174.900 0.025 0.000 1.302 132 G CA 0.584 45.700 45.100 0.027 0.000 0.903 132 G HN 2.829 nan 8.290 nan 0.000 0.575 133 G N -1.893 106.920 108.800 0.021 0.000 2.198 133 G HA2 -0.161 3.680 3.960 -0.198 0.000 0.260 133 G HA3 -0.161 3.680 3.960 -0.198 0.000 0.260 133 G C 0.794 175.679 174.900 -0.025 0.000 1.025 133 G CA 1.368 46.469 45.100 0.002 0.000 0.769 133 G HN 1.276 nan 8.290 nan 0.000 0.507 134 R N 0.162 120.646 120.500 -0.027 0.000 2.609 134 R HA 0.487 4.709 4.340 -0.198 0.000 0.326 134 R C 1.163 177.405 176.300 -0.096 0.000 1.090 134 R CA 0.492 56.561 56.100 -0.052 0.000 1.072 134 R CB -0.220 30.055 30.300 -0.041 0.000 1.330 134 R HN 1.701 nan 8.270 nan 0.000 0.572 135 G N 0.799 109.549 108.800 -0.083 0.000 2.570 135 G HA2 -0.191 3.651 3.960 -0.198 0.000 0.686 135 G HA3 -0.191 3.651 3.960 -0.198 0.000 0.686 135 G C 0.569 175.390 174.900 -0.130 0.000 1.257 135 G CA -0.377 44.642 45.100 -0.134 0.000 0.846 135 G HN 0.237 nan 8.290 nan 0.000 0.627 136 W N 0.687 121.853 121.300 -0.223 0.000 2.363 136 W HA 0.009 4.550 4.660 -0.199 0.000 0.296 136 W C 1.738 178.152 176.519 -0.174 0.000 1.212 136 W CA 1.689 58.819 57.345 -0.357 0.000 1.260 136 W CB -0.821 28.061 29.460 -0.963 0.000 1.131 136 W HN 0.671 nan 8.180 nan 0.000 0.530 137 L N 1.637 122.328 121.223 -0.886 0.000 2.044 137 L HA -0.008 4.213 4.340 -0.198 0.000 0.205 137 L C 2.557 179.269 176.870 -0.264 0.000 1.075 137 L CA 1.854 56.290 54.840 -0.674 0.000 0.747 137 L CB -1.013 40.366 42.059 -1.133 0.000 0.903 137 L HN -0.067 nan 8.230 nan 0.000 0.435 138 L N -1.995 119.065 121.223 -0.272 0.000 2.209 138 L HA 0.051 4.272 4.340 -0.198 0.000 0.207 138 L C 1.669 178.513 176.870 -0.043 0.000 1.094 138 L CA 0.773 55.534 54.840 -0.131 0.000 0.790 138 L CB -0.318 41.658 42.059 -0.138 0.000 0.932 138 L HN 0.377 nan 8.230 nan 0.000 0.447 139 S N -2.117 113.570 115.700 -0.022 0.000 4.323 139 S HA 0.221 4.572 4.470 -0.198 0.000 0.245 139 S C -1.040 173.620 174.600 0.100 0.000 1.102 139 S CA -0.227 57.993 58.200 0.032 0.000 1.550 139 S CB 0.463 63.663 63.200 -0.000 0.000 1.359 139 S HN 0.271 nan 8.310 nan 0.000 0.725 140 D N 1.932 122.376 120.400 0.074 0.000 2.723 140 D HA -0.090 4.432 4.640 -0.198 0.000 0.236 140 D C -1.184 175.174 176.300 0.097 0.000 1.138 140 D CA 1.016 55.080 54.000 0.108 0.000 0.676 140 D CB -1.744 39.154 40.800 0.163 0.000 1.069 140 D HN 0.394 nan 8.370 nan 0.000 0.430 141 D N -0.053 120.313 120.400 -0.056 0.000 2.472 141 D HA 0.384 4.906 4.640 -0.198 0.000 0.237 141 D C 1.800 177.823 176.300 -0.461 0.000 1.141 141 D CA 1.562 55.302 54.000 -0.434 0.000 0.875 141 D CB 0.432 41.009 40.800 -0.372 0.000 1.192 141 D HN 0.369 nan 8.370 nan 0.000 0.450 142 G N 1.561 109.803 108.800 -0.929 0.000 2.187 142 G HA2 -0.279 3.563 3.960 -0.198 0.000 0.261 142 G HA3 -0.279 3.563 3.960 -0.198 0.000 0.261 142 G C 0.516 175.424 174.900 0.014 0.000 1.000 142 G CA 0.904 45.798 45.100 -0.344 0.000 0.718 142 G HN 0.716 nan 8.290 nan 0.000 0.519 143 S N -1.126 114.634 115.700 0.099 0.000 2.681 143 S HA 0.783 5.135 4.470 -0.198 0.000 0.270 143 S C 1.792 176.475 174.600 0.140 0.000 1.209 143 S CA 0.356 58.618 58.200 0.104 0.000 0.988 143 S CB 1.699 65.007 63.200 0.181 0.000 1.006 143 S HN 1.548 nan 8.310 nan 0.000 0.558 144 A N 0.110 122.966 122.820 0.060 0.000 1.933 144 A HA -0.022 4.180 4.320 -0.198 0.000 0.218 144 A C 1.934 179.586 177.584 0.113 0.000 1.175 144 A CA 1.579 53.640 52.037 0.039 0.000 0.628 144 A CB -1.418 17.581 19.000 -0.001 0.000 0.814 144 A HN 0.984 nan 8.150 nan 0.000 0.444 145 Y N -1.428 118.930 120.300 0.096 0.000 2.114 145 Y HA -0.249 4.183 4.550 -0.198 0.000 0.284 145 Y C 2.207 178.203 175.900 0.161 0.000 1.143 145 Y CA 2.120 60.281 58.100 0.102 0.000 1.135 145 Y CB -0.586 37.947 38.460 0.123 0.000 0.980 145 Y HN 0.498 nan 8.280 nan 0.000 0.499 146 W N 0.147 121.565 121.300 0.197 0.000 2.318 146 W HA -0.264 4.279 4.660 -0.196 0.000 0.313 146 W C 2.174 178.685 176.519 -0.012 0.000 1.221 146 W CA 2.802 60.225 57.345 0.131 0.000 1.266 146 W CB -0.547 29.012 29.460 0.165 0.000 1.150 146 W HN -0.056 nan 8.180 nan 0.000 0.496 147 V N 0.834 120.972 119.914 0.373 0.000 2.358 147 V HA -0.217 3.784 4.120 -0.198 0.000 0.246 147 V C 2.441 178.489 176.094 -0.076 0.000 1.047 147 V CA 2.084 64.502 62.300 0.197 0.000 1.035 147 V CB -1.626 30.323 31.823 0.209 0.000 0.658 147 V HN 0.429 nan 8.190 nan 0.000 0.452 148 G N -0.369 108.352 108.800 -0.131 0.000 2.422 148 G HA2 -0.301 3.540 3.960 -0.198 0.000 0.218 148 G HA3 -0.301 3.540 3.960 -0.198 0.000 0.218 148 G C 1.705 176.429 174.900 -0.294 0.000 1.146 148 G CA 0.970 45.945 45.100 -0.209 0.000 0.769 148 G HN 0.454 nan 8.290 nan 0.000 0.547 149 R N 0.249 120.495 120.500 -0.424 0.000 2.073 149 R HA -0.052 4.170 4.340 -0.198 0.000 0.234 149 R C 2.451 178.553 176.300 -0.330 0.000 1.134 149 R CA 1.301 57.161 56.100 -0.400 0.000 0.952 149 R CB -0.144 29.884 30.300 -0.454 0.000 0.850 149 R HN 0.070 nan 8.270 nan 0.000 0.433 150 K N 0.434 120.579 120.400 -0.424 0.000 2.103 150 K HA -0.110 4.091 4.320 -0.198 0.000 0.207 150 K C 2.004 178.471 176.600 -0.222 0.000 1.048 150 K CA 1.460 57.518 56.287 -0.381 0.000 0.930 150 K CB -0.423 31.765 32.500 -0.519 0.000 0.716 150 K HN 0.314 nan 8.250 nan 0.000 0.444 151 A N 1.464 124.170 122.820 -0.190 0.000 1.877 151 A HA -0.118 4.083 4.320 -0.198 0.000 0.216 151 A C 2.385 179.882 177.584 -0.146 0.000 1.186 151 A CA 1.186 53.141 52.037 -0.137 0.000 0.620 151 A CB -0.683 18.241 19.000 -0.127 0.000 0.822 151 A HN 0.179 nan 8.150 nan 0.000 0.443 152 L N -0.962 120.154 121.223 -0.179 0.000 2.012 152 L HA -0.242 3.980 4.340 -0.198 0.000 0.210 152 L C 2.907 179.704 176.870 -0.121 0.000 1.073 152 L CA 1.776 56.512 54.840 -0.173 0.000 0.748 152 L CB -0.449 41.510 42.059 -0.166 0.000 0.891 152 L HN 0.378 nan 8.230 nan 0.000 0.431 153 R N -0.454 119.976 120.500 -0.117 0.000 2.115 153 R HA -0.167 4.055 4.340 -0.198 0.000 0.230 153 R C 2.265 178.526 176.300 -0.065 0.000 1.111 153 R CA 0.950 56.999 56.100 -0.084 0.000 0.976 153 R CB -0.179 30.062 30.300 -0.098 0.000 0.870 153 R HN 0.093 nan 8.270 nan 0.000 0.445 154 K N 0.521 120.878 120.400 -0.072 0.000 2.057 154 K HA -0.048 4.154 4.320 -0.198 0.000 0.206 154 K C 1.865 178.459 176.600 -0.010 0.000 1.050 154 K CA 0.893 57.155 56.287 -0.041 0.000 0.935 154 K CB -0.192 32.283 32.500 -0.042 0.000 0.715 154 K HN -0.076 nan 8.250 nan 0.000 0.439 155 V N 1.234 121.138 119.914 -0.017 0.000 2.407 155 V HA -0.225 3.776 4.120 -0.198 0.000 0.248 155 V C 2.202 178.329 176.094 0.055 0.000 1.055 155 V CA 1.394 63.718 62.300 0.040 0.000 1.049 155 V CB -0.471 31.311 31.823 -0.068 0.000 0.662 155 V HN 0.357 nan 8.190 nan 0.000 0.455 156 L N 0.285 121.506 121.223 -0.003 0.000 2.046 156 L HA -0.158 4.063 4.340 -0.198 0.000 0.208 156 L C 2.404 179.282 176.870 0.014 0.000 1.077 156 L CA 2.065 56.907 54.840 0.004 0.000 0.747 156 L CB -0.909 41.141 42.059 -0.014 0.000 0.896 156 L HN 0.360 nan 8.230 nan 0.000 0.432 157 K N -0.996 119.407 120.400 0.004 0.000 2.148 157 K HA -0.143 4.058 4.320 -0.198 0.000 0.204 157 K C 2.046 178.646 176.600 -0.000 0.000 1.050 157 K CA 1.241 57.527 56.287 -0.001 0.000 0.942 157 K CB -0.033 32.461 32.500 -0.009 0.000 0.724 157 K HN 0.367 nan 8.250 nan 0.000 0.446 158 M N 0.113 119.721 119.600 0.014 0.000 2.132 158 M HA -0.115 4.247 4.480 -0.198 0.000 0.263 158 M C 2.192 178.474 176.300 -0.030 0.000 1.065 158 M CA 1.600 56.891 55.300 -0.015 0.000 1.122 158 M CB -0.270 32.335 32.600 0.008 0.000 1.365 158 M HN 0.127 nan 8.290 nan 0.000 0.411 159 M N -0.219 119.407 119.600 0.045 0.000 2.213 159 M HA -0.183 4.178 4.480 -0.198 0.000 0.263 159 M C 0.942 177.245 176.300 0.005 0.000 1.062 159 M CA 1.119 56.447 55.300 0.047 0.000 1.105 159 M CB -0.554 32.107 32.600 0.100 0.000 1.385 159 M HN 0.121 nan 8.290 nan 0.000 0.417 160 D N -0.146 120.255 120.400 0.002 0.000 2.363 160 D HA 0.055 4.577 4.640 -0.198 0.000 0.220 160 D C 1.456 177.747 176.300 -0.016 0.000 0.994 160 D CA 1.049 55.046 54.000 -0.005 0.000 0.890 160 D CB 0.080 40.879 40.800 -0.002 0.000 0.906 160 D HN 0.536 nan 8.370 nan 0.000 0.530 161 G N 0.445 109.228 108.800 -0.028 0.000 2.159 161 G HA2 -0.310 3.532 3.960 -0.198 0.000 0.256 161 G HA3 -0.310 3.532 3.960 -0.198 0.000 0.256 161 G C 1.134 176.016 174.900 -0.029 0.000 0.977 161 G CA 0.448 45.526 45.100 -0.036 0.000 0.652 161 G HN 0.403 nan 8.290 nan 0.000 0.531 162 L N 0.238 121.448 121.223 -0.023 0.000 2.217 162 L HA 0.218 4.439 4.340 -0.198 0.000 0.211 162 L C 1.537 178.395 176.870 -0.021 0.000 1.107 162 L CA 1.709 56.539 54.840 -0.018 0.000 0.783 162 L CB -0.134 41.917 42.059 -0.013 0.000 0.919 162 L HN 0.731 nan 8.230 nan 0.000 0.442 163 E N -1.568 118.616 120.200 -0.027 0.000 2.390 163 E HA 0.287 4.518 4.350 -0.198 0.000 0.277 163 E C -1.175 175.396 176.600 -0.047 0.000 0.939 163 E CA -0.951 55.432 56.400 -0.029 0.000 0.769 163 E CB 0.893 30.580 29.700 -0.021 0.000 1.251 163 E HN -0.105 nan 8.360 nan 0.000 0.450 164 N N 1.365 120.036 118.700 -0.048 0.000 2.453 164 N HA 0.087 4.708 4.740 -0.198 0.000 0.253 164 N C -0.513 174.945 175.510 -0.087 0.000 1.252 164 N CA 0.007 53.015 53.050 -0.070 0.000 0.917 164 N CB 0.605 39.060 38.487 -0.054 0.000 1.117 164 N HN 0.341 nan 8.380 nan 0.000 0.442 165 K N 0.572 120.883 120.400 -0.148 0.000 2.298 165 K HA 0.167 4.368 4.320 -0.198 0.000 0.280 165 K C 0.612 177.162 176.600 -0.084 0.000 1.032 165 K CA -0.126 56.046 56.287 -0.191 0.000 0.958 165 K CB 0.545 32.778 32.500 -0.446 0.000 0.978 165 K HN 0.629 nan 8.250 nan 0.000 0.472 166 T N -1.704 112.843 114.554 -0.012 0.000 2.883 166 T HA 0.359 4.590 4.350 -0.198 0.000 0.284 166 T C 1.438 176.171 174.700 0.054 0.000 1.041 166 T CA -0.919 61.190 62.100 0.016 0.000 1.007 166 T CB 0.512 69.393 68.868 0.022 0.000 1.220 166 T HN 0.438 nan 8.240 nan 0.000 0.552 167 I N 0.349 120.944 120.570 0.042 0.000 2.315 167 I HA -0.136 3.915 4.170 -0.198 0.000 0.251 167 I C 2.390 178.539 176.117 0.054 0.000 1.125 167 I CA 1.129 62.457 61.300 0.047 0.000 1.392 167 I CB -0.475 37.543 38.000 0.030 0.000 1.065 167 I HN 0.505 nan 8.210 nan 0.000 0.424 168 L N 0.396 121.649 121.223 0.050 0.000 2.043 168 L HA -0.292 3.929 4.340 -0.198 0.000 0.212 168 L C 2.441 179.329 176.870 0.030 0.000 1.075 168 L CA 1.903 56.760 54.840 0.028 0.000 0.752 168 L CB -0.930 41.143 42.059 0.024 0.000 0.891 168 L HN 0.234 nan 8.230 nan 0.000 0.432 169 Y N 0.869 121.136 120.300 -0.055 0.000 2.014 169 Y HA -0.380 4.051 4.550 -0.198 0.000 0.272 169 Y C 2.516 178.371 175.900 -0.076 0.000 1.164 169 Y CA 2.529 60.589 58.100 -0.067 0.000 1.114 169 Y CB -0.515 37.912 38.460 -0.055 0.000 0.961 169 Y HN 0.386 nan 8.280 nan 0.000 0.489 170 N N 0.146 118.875 118.700 0.048 0.000 2.166 170 N HA -0.155 4.466 4.740 -0.198 0.000 0.186 170 N C 1.682 177.120 175.510 -0.120 0.000 1.019 170 N CA 1.367 54.379 53.050 -0.064 0.000 0.856 170 N CB -0.259 38.255 38.487 0.044 0.000 0.993 170 N HN 0.385 nan 8.380 nan 0.000 0.426 171 K N 1.040 121.393 120.400 -0.077 0.000 2.032 171 K HA -0.044 4.158 4.320 -0.198 0.000 0.209 171 K C 2.198 178.715 176.600 -0.138 0.000 1.048 171 K CA 0.616 56.852 56.287 -0.084 0.000 0.927 171 K CB -0.803 31.666 32.500 -0.051 0.000 0.712 171 K HN 0.041 nan 8.250 nan 0.000 0.441 172 V N 1.607 121.413 119.914 -0.180 0.000 2.295 172 V HA -0.231 3.771 4.120 -0.198 0.000 0.246 172 V C 2.445 178.352 176.094 -0.312 0.000 1.049 172 V CA 1.379 63.535 62.300 -0.241 0.000 1.024 172 V CB -0.451 31.215 31.823 -0.262 0.000 0.648 172 V HN 0.085 nan 8.190 nan 0.000 0.447 173 L N 0.069 121.072 121.223 -0.366 0.000 2.042 173 L HA -0.198 4.023 4.340 -0.198 0.000 0.210 173 L C 2.400 179.111 176.870 -0.265 0.000 1.076 173 L CA 1.973 56.589 54.840 -0.374 0.000 0.749 173 L CB -0.949 40.849 42.059 -0.434 0.000 0.893 173 L HN 0.316 nan 8.230 nan 0.000 0.432 174 K N -1.071 119.209 120.400 -0.200 0.000 2.057 174 K HA -0.160 4.041 4.320 -0.198 0.000 0.207 174 K C 1.958 178.479 176.600 -0.132 0.000 1.049 174 K CA 1.726 57.931 56.287 -0.137 0.000 0.931 174 K CB -0.058 32.383 32.500 -0.098 0.000 0.714 174 K HN 0.299 nan 8.250 nan 0.000 0.440 175 T N 1.825 116.290 114.554 -0.150 0.000 2.720 175 T HA -0.139 4.092 4.350 -0.198 0.000 0.268 175 T C 1.640 176.257 174.700 -0.139 0.000 1.037 175 T CA 1.684 63.707 62.100 -0.129 0.000 1.144 175 T CB -0.213 68.573 68.868 -0.135 0.000 0.864 175 T HN 0.501 nan 8.240 nan 0.000 0.444 176 I N -0.978 119.452 120.570 -0.234 0.000 3.875 176 I HA 0.399 4.450 4.170 -0.198 0.000 0.329 176 I C 0.335 176.334 176.117 -0.196 0.000 1.295 176 I CA -0.280 60.865 61.300 -0.257 0.000 1.129 176 I CB -0.565 37.031 38.000 -0.673 0.000 1.008 176 I HN 0.045 nan 8.210 nan 0.000 0.413 177 N N 1.907 120.511 118.700 -0.159 0.000 2.727 177 N HA -0.159 4.462 4.740 -0.198 0.000 0.251 177 N C -0.614 174.826 175.510 -0.116 0.000 1.040 177 N CA 1.008 53.994 53.050 -0.106 0.000 0.712 177 N CB -1.094 37.368 38.487 -0.040 0.000 0.912 177 N HN 0.610 nan 8.380 nan 0.000 0.545 178 V N -2.350 117.451 119.914 -0.187 0.000 2.823 178 V HA 0.616 4.618 4.120 -0.198 0.000 0.312 178 V C 0.900 176.895 176.094 -0.163 0.000 1.072 178 V CA -0.671 61.526 62.300 -0.171 0.000 0.937 178 V CB 2.197 33.868 31.823 -0.254 0.000 1.013 178 V HN 0.171 nan 8.190 nan 0.000 0.430 179 K N 1.320 121.655 120.400 -0.109 0.000 2.367 179 K HA 0.290 4.491 4.320 -0.198 0.000 0.195 179 K C -0.388 176.175 176.600 -0.062 0.000 1.060 179 K CA 0.632 56.868 56.287 -0.084 0.000 1.022 179 K CB 0.344 32.818 32.500 -0.043 0.000 0.894 179 K HN 1.029 nan 8.250 nan 0.000 0.540 180 D N -1.601 118.760 120.400 -0.065 0.000 2.779 180 D HA -0.037 4.484 4.640 -0.198 0.000 0.331 180 D C 0.436 176.713 176.300 -0.038 0.000 1.331 180 D CA -0.782 53.207 54.000 -0.019 0.000 0.866 180 D CB 0.177 40.983 40.800 0.010 0.000 1.409 180 D HN -0.188 nan 8.370 nan 0.000 0.486 181 L N 0.524 121.745 121.223 -0.002 0.000 2.042 181 L HA -0.060 4.162 4.340 -0.198 0.000 0.210 181 L C 1.286 178.135 176.870 -0.035 0.000 1.076 181 L CA 2.141 56.971 54.840 -0.016 0.000 0.749 181 L CB -0.981 41.082 42.059 0.008 0.000 0.893 181 L HN 0.422 nan 8.230 nan 0.000 0.432 182 D N -0.231 120.155 120.400 -0.024 0.000 2.104 182 D HA -0.216 4.305 4.640 -0.198 0.000 0.194 182 D C 2.045 178.315 176.300 -0.049 0.000 0.994 182 D CA 1.723 55.706 54.000 -0.030 0.000 0.830 182 D CB -0.003 40.791 40.800 -0.010 0.000 0.959 182 D HN 0.577 nan 8.370 nan 0.000 0.452 183 E N -0.098 120.078 120.200 -0.041 0.000 2.208 183 E HA -0.104 4.127 4.350 -0.198 0.000 0.193 183 E C 2.082 178.664 176.600 -0.029 0.000 0.988 183 E CA 0.009 56.389 56.400 -0.033 0.000 0.828 183 E CB 0.045 29.725 29.700 -0.033 0.000 0.763 183 E HN 0.102 nan 8.360 nan 0.000 0.478 184 L N 0.706 121.889 121.223 -0.066 0.000 2.056 184 L HA -0.135 4.086 4.340 -0.198 0.000 0.207 184 L C 2.167 179.037 176.870 0.000 0.000 1.078 184 L CA 1.327 56.129 54.840 -0.064 0.000 0.749 184 L CB -0.280 41.703 42.059 -0.127 0.000 0.901 184 L HN -0.086 nan 8.230 nan 0.000 0.433 185 V N -0.535 119.315 119.914 -0.107 0.000 2.343 185 V HA -0.314 3.687 4.120 -0.198 0.000 0.247 185 V C 2.561 178.297 176.094 -0.598 0.000 1.051 185 V CA 1.973 64.111 62.300 -0.270 0.000 1.036 185 V CB -0.659 31.012 31.823 -0.255 0.000 0.654 185 V HN 0.558 nan 8.190 nan 0.000 0.451 186 M N -0.511 118.838 119.600 -0.418 0.000 2.117 186 M HA -0.186 4.176 4.480 -0.198 0.000 0.262 186 M C 1.796 178.001 176.300 -0.158 0.000 1.065 186 M CA 1.739 56.812 55.300 -0.378 0.000 1.114 186 M CB -0.858 31.691 32.600 -0.086 0.000 1.361 186 M HN 0.542 nan 8.290 nan 0.000 0.408 187 W N 0.381 121.553 121.300 -0.213 0.000 2.338 187 W HA -0.240 4.300 4.660 -0.198 0.000 0.304 187 W C 2.445 178.895 176.519 -0.115 0.000 1.212 187 W CA 2.681 59.948 57.345 -0.131 0.000 1.264 187 W CB -0.660 28.725 29.460 -0.124 0.000 1.142 187 W HN 0.470 nan 8.180 nan 0.000 0.512 188 S N -1.221 114.493 115.700 0.023 0.000 2.447 188 S HA -0.256 4.095 4.470 -0.198 0.000 0.233 188 S C 1.710 176.251 174.600 -0.098 0.000 1.006 188 S CA 1.269 59.398 58.200 -0.118 0.000 0.957 188 S CB -1.394 61.840 63.200 0.057 0.000 0.773 188 S HN 0.578 nan 8.310 nan 0.000 0.507 189 Y N 2.396 122.628 120.300 -0.114 0.000 2.274 189 Y HA -0.103 4.329 4.550 -0.198 0.000 0.290 189 Y C 2.921 178.725 175.900 -0.161 0.000 1.145 189 Y CA 0.964 59.001 58.100 -0.104 0.000 1.203 189 Y CB -0.162 38.264 38.460 -0.057 0.000 0.984 189 Y HN 0.605 nan 8.280 nan 0.000 0.533 190 T N -6.145 108.353 114.554 -0.092 0.000 3.003 190 T HA 0.155 4.386 4.350 -0.198 0.000 0.261 190 T C 0.973 175.469 174.700 -0.339 0.000 1.003 190 T CA 0.208 62.205 62.100 -0.171 0.000 0.917 190 T CB 0.188 68.981 68.868 -0.124 0.000 1.084 190 T HN -0.022 nan 8.240 nan 0.000 0.522 191 S N 0.743 116.072 115.700 -0.618 0.000 2.603 191 S HA 0.260 4.611 4.470 -0.198 0.000 0.232 191 S C 1.743 175.901 174.600 -0.737 0.000 1.016 191 S CA -0.228 57.466 58.200 -0.844 0.000 0.976 191 S CB 0.213 62.405 63.200 -1.680 0.000 0.921 191 S HN 0.381 nan 8.310 nan 0.000 0.516 192 S N 0.809 116.199 115.700 -0.518 0.000 2.419 192 S HA -0.104 4.247 4.470 -0.198 0.000 0.235 192 S C 1.315 175.753 174.600 -0.270 0.000 1.019 192 S CA 0.897 58.913 58.200 -0.306 0.000 0.982 192 S CB -0.216 62.901 63.200 -0.139 0.000 0.789 192 S HN 0.617 nan 8.310 nan 0.000 0.490 193 C N 1.900 121.041 119.300 -0.264 0.000 2.668 193 C HA 0.316 4.657 4.460 -0.198 0.000 0.301 193 C C 0.346 175.165 174.990 -0.285 0.000 1.351 193 C CA -0.613 58.230 59.018 -0.293 0.000 1.757 193 C CB -1.106 26.553 27.740 -0.136 0.000 2.179 193 C HN 0.484 nan 8.230 nan 0.000 0.586 194 Q N 1.102 120.746 119.800 -0.260 0.000 2.503 194 Q HA 0.195 4.416 4.340 -0.198 0.000 0.227 194 Q C 0.876 176.794 176.000 -0.138 0.000 1.109 194 Q CA -0.263 55.430 55.803 -0.183 0.000 0.922 194 Q CB 0.698 29.336 28.738 -0.166 0.000 1.249 194 Q HN 0.426 nan 8.270 nan 0.000 0.530 195 I N 1.231 121.689 120.570 -0.186 0.000 2.151 195 I HA -0.322 3.730 4.170 -0.198 0.000 0.243 195 I C 1.541 177.690 176.117 0.054 0.000 1.080 195 I CA 1.497 62.731 61.300 -0.110 0.000 1.339 195 I CB -0.784 37.077 38.000 -0.232 0.000 1.039 195 I HN 0.527 nan 8.210 nan 0.000 0.409 196 D N 0.550 120.956 120.400 0.011 0.000 2.149 196 D HA -0.176 4.346 4.640 -0.198 0.000 0.198 196 D C 2.275 178.602 176.300 0.045 0.000 0.990 196 D CA 0.958 54.977 54.000 0.032 0.000 0.839 196 D CB -0.184 40.622 40.800 0.011 0.000 0.948 196 D HN 0.192 nan 8.370 nan 0.000 0.460 197 L N 0.794 122.046 121.223 0.048 0.000 2.017 197 L HA -0.137 4.084 4.340 -0.198 0.000 0.208 197 L C 2.386 179.326 176.870 0.116 0.000 1.073 197 L CA 1.217 56.116 54.840 0.098 0.000 0.745 197 L CB -0.501 41.641 42.059 0.139 0.000 0.894 197 L HN -0.137 nan 8.230 nan 0.000 0.432 198 V N -0.253 119.720 119.914 0.098 0.000 2.343 198 V HA -0.277 3.724 4.120 -0.198 0.000 0.247 198 V C 2.729 178.776 176.094 -0.078 0.000 1.051 198 V CA 1.546 63.842 62.300 -0.007 0.000 1.036 198 V CB -1.247 30.463 31.823 -0.189 0.000 0.654 198 V HN 0.574 nan 8.190 nan 0.000 0.451 199 A N 0.746 123.573 122.820 0.012 0.000 1.972 199 A HA -0.197 4.004 4.320 -0.198 0.000 0.219 199 A C 2.500 180.080 177.584 -0.008 0.000 1.169 199 A CA 2.018 54.071 52.037 0.026 0.000 0.635 199 A CB -0.711 18.348 19.000 0.099 0.000 0.810 199 A HN 0.704 nan 8.150 nan 0.000 0.446 200 S N 0.057 115.754 115.700 -0.004 0.000 2.469 200 S HA -0.080 4.271 4.470 -0.198 0.000 0.238 200 S C 1.648 176.220 174.600 -0.046 0.000 0.998 200 S CA 1.270 59.460 58.200 -0.018 0.000 0.957 200 S CB -0.767 62.430 63.200 -0.005 0.000 0.764 200 S HN 0.522 nan 8.310 nan 0.000 0.514 201 I N 1.790 122.319 120.570 -0.068 0.000 2.830 201 I HA -0.045 4.007 4.170 -0.198 0.000 0.263 201 I C 2.875 178.945 176.117 -0.079 0.000 1.230 201 I CA 0.694 61.933 61.300 -0.101 0.000 1.480 201 I CB -0.594 37.316 38.000 -0.150 0.000 1.095 201 I HN 0.406 nan 8.210 nan 0.000 0.455 202 A N 1.175 123.958 122.820 -0.060 0.000 1.978 202 A HA -0.277 3.924 4.320 -0.198 0.000 0.220 202 A C 2.284 179.845 177.584 -0.038 0.000 1.170 202 A CA 1.913 53.923 52.037 -0.044 0.000 0.636 202 A CB -0.392 18.579 19.000 -0.049 0.000 0.810 202 A HN 0.255 nan 8.150 nan 0.000 0.448 203 K N 0.276 120.651 120.400 -0.041 0.000 2.097 203 K HA 0.004 4.205 4.320 -0.198 0.000 0.206 203 K C 1.941 178.525 176.600 -0.027 0.000 1.049 203 K CA 1.605 57.873 56.287 -0.032 0.000 0.933 203 K CB -0.561 31.921 32.500 -0.031 0.000 0.717 203 K HN 0.335 nan 8.250 nan 0.000 0.442 204 A N -0.069 122.726 122.820 -0.042 0.000 1.930 204 A HA -0.082 4.120 4.320 -0.198 0.000 0.217 204 A C 2.270 179.840 177.584 -0.024 0.000 1.175 204 A CA 1.719 53.729 52.037 -0.045 0.000 0.627 204 A CB -0.663 18.290 19.000 -0.078 0.000 0.815 204 A HN 0.118 nan 8.150 nan 0.000 0.443 205 V N 0.509 120.412 119.914 -0.018 0.000 2.343 205 V HA -0.242 3.759 4.120 -0.198 0.000 0.247 205 V C 2.340 178.457 176.094 0.039 0.000 1.051 205 V CA 2.412 64.719 62.300 0.011 0.000 1.036 205 V CB -0.786 31.051 31.823 0.023 0.000 0.654 205 V HN 0.698 nan 8.190 nan 0.000 0.451 206 D N 0.147 120.567 120.400 0.034 0.000 2.117 206 D HA -0.184 4.338 4.640 -0.198 0.000 0.197 206 D C 2.166 178.493 176.300 0.045 0.000 0.987 206 D CA 1.550 55.581 54.000 0.052 0.000 0.829 206 D CB -0.061 40.760 40.800 0.034 0.000 0.961 206 D HN 0.549 nan 8.370 nan 0.000 0.460 207 E N -0.077 120.137 120.200 0.023 0.000 2.077 207 E HA -0.146 4.086 4.350 -0.198 0.000 0.193 207 E C 2.161 178.777 176.600 0.025 0.000 0.989 207 E CA 0.936 57.348 56.400 0.019 0.000 0.800 207 E CB -0.182 29.520 29.700 0.004 0.000 0.746 207 E HN 0.355 nan 8.360 nan 0.000 0.452 208 A N 1.631 124.465 122.820 0.024 0.000 1.902 208 A HA -0.127 4.074 4.320 -0.198 0.000 0.217 208 A C 2.414 180.026 177.584 0.046 0.000 1.181 208 A CA 1.725 53.780 52.037 0.030 0.000 0.623 208 A CB -0.641 18.374 19.000 0.025 0.000 0.818 208 A HN 0.292 nan 8.150 nan 0.000 0.443 209 A N 0.220 123.077 122.820 0.062 0.000 1.902 209 A HA -0.199 4.002 4.320 -0.198 0.000 0.217 209 A C 1.913 179.542 177.584 0.074 0.000 1.181 209 A CA 1.771 53.859 52.037 0.086 0.000 0.623 209 A CB -0.636 18.439 19.000 0.124 0.000 0.818 209 A HN 0.536 nan 8.150 nan 0.000 0.443 210 N N 0.148 118.885 118.700 0.063 0.000 2.223 210 N HA -0.118 4.503 4.740 -0.198 0.000 0.185 210 N C 1.169 176.703 175.510 0.039 0.000 1.016 210 N CA 1.268 54.348 53.050 0.050 0.000 0.863 210 N CB -0.326 38.187 38.487 0.043 0.000 0.983 210 N HN 0.667 nan 8.380 nan 0.000 0.429 211 E N -0.452 119.770 120.200 0.036 0.000 2.494 211 E HA 0.153 4.385 4.350 -0.198 0.000 0.193 211 E C 0.614 177.233 176.600 0.031 0.000 1.074 211 E CA 0.068 56.485 56.400 0.029 0.000 0.867 211 E CB 0.042 29.756 29.700 0.023 0.000 0.924 211 E HN 0.383 nan 8.360 nan 0.000 0.502 212 G N 2.127 110.951 108.800 0.039 0.000 2.141 212 G HA2 -0.232 3.610 3.960 -0.198 0.000 0.231 212 G HA3 -0.232 3.610 3.960 -0.198 0.000 0.231 212 G C -0.149 174.776 174.900 0.043 0.000 0.984 212 G CA 0.001 45.125 45.100 0.040 0.000 0.660 212 G HN 0.310 nan 8.290 nan 0.000 0.525 213 D N 1.445 121.873 120.400 0.047 0.000 2.352 213 D HA 0.412 4.934 4.640 -0.198 0.000 0.245 213 D C 1.995 178.330 176.300 0.059 0.000 1.224 213 D CA 0.587 54.615 54.000 0.045 0.000 0.879 213 D CB 0.761 41.586 40.800 0.042 0.000 1.057 213 D HN 0.297 nan 8.370 nan 0.000 0.491 214 T N 0.257 114.844 114.554 0.055 0.000 2.995 214 T HA -0.087 4.145 4.350 -0.198 0.000 0.269 214 T C 1.938 176.673 174.700 0.058 0.000 1.091 214 T CA 0.540 62.680 62.100 0.067 0.000 1.128 214 T CB -0.101 68.802 68.868 0.058 0.000 0.891 214 T HN 0.193 nan 8.240 nan 0.000 0.492 215 V N 1.873 121.813 119.914 0.042 0.000 2.358 215 V HA -0.019 3.982 4.120 -0.198 0.000 0.246 215 V C 3.217 179.334 176.094 0.039 0.000 1.047 215 V CA 1.540 63.858 62.300 0.031 0.000 1.035 215 V CB -1.323 30.512 31.823 0.021 0.000 0.658 215 V HN 0.672 nan 8.190 nan 0.000 0.452 216 A N -0.662 122.188 122.820 0.050 0.000 1.898 216 A HA -0.184 4.017 4.320 -0.198 0.000 0.216 216 A C 2.246 179.889 177.584 0.098 0.000 1.181 216 A CA 1.911 53.986 52.037 0.063 0.000 0.620 216 A CB -0.449 18.587 19.000 0.060 0.000 0.819 216 A HN 0.469 nan 8.150 nan 0.000 0.442 217 M N -0.633 119.038 119.600 0.118 0.000 2.108 217 M HA -0.170 4.191 4.480 -0.198 0.000 0.261 217 M C 1.548 177.910 176.300 0.103 0.000 1.066 217 M CA 1.647 57.059 55.300 0.187 0.000 1.107 217 M CB -0.469 32.266 32.600 0.224 0.000 1.356 217 M HN 0.331 nan 8.290 nan 0.000 0.406 218 D N 0.503 120.928 120.400 0.042 0.000 2.178 218 D HA -0.078 4.443 4.640 -0.198 0.000 0.202 218 D C 1.880 178.169 176.300 -0.018 0.000 0.974 218 D CA 1.165 55.142 54.000 -0.038 0.000 0.841 218 D CB -0.071 40.725 40.800 -0.008 0.000 0.953 218 D HN 0.381 nan 8.370 nan 0.000 0.478 219 I N 0.543 121.146 120.570 0.054 0.000 2.252 219 I HA -0.237 3.814 4.170 -0.198 0.000 0.245 219 I C 2.418 178.665 176.117 0.217 0.000 1.102 219 I CA 0.614 61.995 61.300 0.134 0.000 1.385 219 I CB -0.107 37.951 38.000 0.097 0.000 1.064 219 I HN -0.017 nan 8.210 nan 0.000 0.414 220 L N 0.675 122.001 121.223 0.172 0.000 2.083 220 L HA -0.229 3.993 4.340 -0.198 0.000 0.209 220 L C 2.657 179.522 176.870 -0.008 0.000 1.083 220 L CA 1.367 56.356 54.840 0.249 0.000 0.752 220 L CB -0.655 41.609 42.059 0.340 0.000 0.899 220 L HN 0.268 nan 8.230 nan 0.000 0.433 221 K N 0.531 120.713 120.400 -0.363 0.000 2.002 221 K HA -0.286 3.916 4.320 -0.198 0.000 0.209 221 K C 2.188 178.532 176.600 -0.427 0.000 1.048 221 K CA 1.933 57.672 56.287 -0.912 0.000 0.930 221 K CB -0.155 31.520 32.500 -1.374 0.000 0.714 221 K HN 0.261 nan 8.250 nan 0.000 0.438 222 Q N -0.228 119.456 119.800 -0.194 0.000 2.061 222 Q HA -0.139 4.082 4.340 -0.198 0.000 0.204 222 Q C 1.985 177.863 176.000 -0.203 0.000 0.984 222 Q CA 2.031 57.793 55.803 -0.068 0.000 0.846 222 Q CB -0.387 28.463 28.738 0.186 0.000 0.902 222 Q HN 0.511 nan 8.270 nan 0.000 0.421 223 G N 0.200 108.874 108.800 -0.210 0.000 2.421 223 G HA2 -0.239 3.602 3.960 -0.198 0.000 0.216 223 G HA3 -0.239 3.602 3.960 -0.198 0.000 0.216 223 G C 1.482 176.145 174.900 -0.396 0.000 1.171 223 G CA 0.882 45.586 45.100 -0.661 0.000 0.775 223 G HN 0.513 nan 8.290 nan 0.000 0.543 224 A N 0.924 123.524 122.820 -0.367 0.000 1.908 224 A HA -0.051 4.151 4.320 -0.198 0.000 0.218 224 A C 2.180 179.415 177.584 -0.581 0.000 1.181 224 A CA 1.954 53.654 52.037 -0.561 0.000 0.627 224 A CB -0.388 18.164 19.000 -0.747 0.000 0.818 224 A HN 0.477 nan 8.150 nan 0.000 0.445 225 E N -0.367 119.513 120.200 -0.533 0.000 2.152 225 E HA -0.066 4.166 4.350 -0.198 0.000 0.192 225 E C 1.915 178.097 176.600 -0.697 0.000 0.983 225 E CA 0.725 56.705 56.400 -0.700 0.000 0.818 225 E CB -0.231 29.241 29.700 -0.380 0.000 0.758 225 E HN 0.618 nan 8.360 nan 0.000 0.467 226 L N 0.497 121.433 121.223 -0.477 0.000 2.093 226 L HA -0.175 4.046 4.340 -0.198 0.000 0.208 226 L C 2.428 179.090 176.870 -0.347 0.000 1.085 226 L CA 0.521 55.135 54.840 -0.377 0.000 0.755 226 L CB -0.147 41.682 42.059 -0.384 0.000 0.904 226 L HN 0.179 nan 8.230 nan 0.000 0.435 227 L N -0.416 120.609 121.223 -0.329 0.000 2.131 227 L HA 0.032 4.253 4.340 -0.198 0.000 0.206 227 L C 2.552 179.305 176.870 -0.195 0.000 1.087 227 L CA 1.731 56.496 54.840 -0.124 0.000 0.767 227 L CB -0.636 41.501 42.059 0.129 0.000 0.917 227 L HN 0.096 nan 8.230 nan 0.000 0.441 228 A N -0.712 121.679 122.820 -0.714 0.000 1.972 228 A HA -0.210 3.991 4.320 -0.198 0.000 0.219 228 A C 2.465 179.710 177.584 -0.565 0.000 1.169 228 A CA 1.923 53.323 52.037 -1.062 0.000 0.635 228 A CB -1.042 16.924 19.000 -1.723 0.000 0.810 228 A HN 0.652 nan 8.150 nan 0.000 0.446 229 S N -0.362 114.958 115.700 -0.634 0.000 2.382 229 S HA -0.248 4.103 4.470 -0.198 0.000 0.228 229 S C 1.905 176.498 174.600 -0.011 0.000 1.027 229 S CA 1.419 59.491 58.200 -0.214 0.000 0.991 229 S CB -0.533 62.557 63.200 -0.183 0.000 0.823 229 S HN 0.704 nan 8.310 nan 0.000 0.469 230 Q N 1.037 120.813 119.800 -0.039 0.000 2.123 230 Q HA 0.144 4.365 4.340 -0.198 0.000 0.199 230 Q C 2.612 178.715 176.000 0.171 0.000 0.966 230 Q CA 1.164 57.010 55.803 0.071 0.000 0.845 230 Q CB -0.478 28.280 28.738 0.033 0.000 0.907 230 Q HN 0.766 nan 8.270 nan 0.000 0.439 231 A N 0.488 123.394 122.820 0.145 0.000 1.902 231 A HA -0.127 4.074 4.320 -0.198 0.000 0.217 231 A C 2.325 180.012 177.584 0.171 0.000 1.181 231 A CA 1.205 53.362 52.037 0.200 0.000 0.623 231 A CB -0.645 18.529 19.000 0.289 0.000 0.818 231 A HN 0.195 nan 8.150 nan 0.000 0.443 232 V N -1.242 118.765 119.914 0.155 0.000 2.343 232 V HA -0.287 3.714 4.120 -0.198 0.000 0.247 232 V C 2.349 178.526 176.094 0.140 0.000 1.051 232 V CA 2.120 64.508 62.300 0.148 0.000 1.036 232 V CB -1.067 30.870 31.823 0.189 0.000 0.654 232 V HN 0.732 nan 8.190 nan 0.000 0.451 233 Y N 0.403 120.739 120.300 0.060 0.000 2.097 233 Y HA -0.282 4.150 4.550 -0.198 0.000 0.282 233 Y C 2.227 178.158 175.900 0.052 0.000 1.152 233 Y CA 2.099 60.228 58.100 0.048 0.000 1.136 233 Y CB -0.328 38.156 38.460 0.040 0.000 0.975 233 Y HN 0.196 nan 8.280 nan 0.000 0.498 234 L N 0.466 121.734 121.223 0.076 0.000 2.093 234 L HA -0.035 4.186 4.340 -0.198 0.000 0.208 234 L C 2.544 179.387 176.870 -0.045 0.000 1.085 234 L CA 1.898 56.726 54.840 -0.021 0.000 0.755 234 L CB -1.271 40.881 42.059 0.156 0.000 0.904 234 L HN 0.348 nan 8.230 nan 0.000 0.435 235 A N -0.649 122.182 122.820 0.017 0.000 1.877 235 A HA -0.197 4.004 4.320 -0.198 0.000 0.216 235 A C 2.357 179.919 177.584 -0.038 0.000 1.186 235 A CA 1.487 53.533 52.037 0.015 0.000 0.620 235 A CB -0.481 18.546 19.000 0.045 0.000 0.822 235 A HN 0.377 nan 8.150 nan 0.000 0.443 236 R N -0.326 120.133 120.500 -0.068 0.000 2.096 236 R HA -0.110 4.111 4.340 -0.198 0.000 0.235 236 R C 2.209 178.422 176.300 -0.145 0.000 1.127 236 R CA 1.595 57.640 56.100 -0.092 0.000 0.968 236 R CB -0.498 29.751 30.300 -0.085 0.000 0.861 236 R HN 0.666 nan 8.270 nan 0.000 0.440 237 K N 0.501 120.752 120.400 -0.249 0.000 2.057 237 K HA -0.061 4.140 4.320 -0.198 0.000 0.206 237 K C 1.999 178.515 176.600 -0.141 0.000 1.050 237 K CA 0.929 57.062 56.287 -0.258 0.000 0.935 237 K CB 0.104 32.350 32.500 -0.423 0.000 0.715 237 K HN -0.022 nan 8.250 nan 0.000 0.439 238 I N 0.119 120.627 120.570 -0.102 0.000 2.353 238 I HA -0.037 4.015 4.170 -0.198 0.000 0.248 238 I C 1.300 177.379 176.117 -0.064 0.000 1.119 238 I CA 1.577 62.837 61.300 -0.067 0.000 1.417 238 I CB -0.759 37.227 38.000 -0.024 0.000 1.078 238 I HN 0.540 nan 8.210 nan 0.000 0.421 239 G N 1.379 110.146 108.800 -0.055 0.000 2.226 239 G HA2 -0.167 3.674 3.960 -0.198 0.000 0.176 239 G HA3 -0.167 3.674 3.960 -0.198 0.000 0.176 239 G C 0.261 175.144 174.900 -0.028 0.000 1.042 239 G CA 0.311 45.384 45.100 -0.045 0.000 0.732 239 G HN 0.444 nan 8.290 nan 0.000 0.494 240 T N -0.784 113.762 114.554 -0.015 0.000 2.893 240 T HA 0.618 4.849 4.350 -0.198 0.000 0.293 240 T C 0.348 175.047 174.700 -0.003 0.000 1.027 240 T CA -0.545 61.555 62.100 -0.001 0.000 0.988 240 T CB 1.131 70.014 68.868 0.025 0.000 1.043 240 T HN 0.004 nan 8.240 nan 0.000 0.461 241 N N 2.707 121.401 118.700 -0.009 0.000 2.238 241 N HA 0.205 4.826 4.740 -0.198 0.000 0.222 241 N C -0.443 175.052 175.510 -0.025 0.000 1.133 241 N CA 0.010 53.052 53.050 -0.013 0.000 0.854 241 N CB 0.501 38.978 38.487 -0.016 0.000 1.041 241 N HN 0.543 nan 8.380 nan 0.000 0.510 242 K N 0.438 120.817 120.400 -0.036 0.000 2.378 242 K HA 0.520 4.721 4.320 -0.198 0.000 0.252 242 K C -1.424 175.112 176.600 -0.107 0.000 0.931 242 K CA -0.457 55.769 56.287 -0.102 0.000 0.794 242 K CB 1.908 34.317 32.500 -0.151 0.000 1.181 242 K HN -0.308 nan 8.250 nan 0.000 0.425 243 V N 4.007 123.825 119.914 -0.161 0.000 2.789 243 V HA 0.396 4.397 4.120 -0.198 0.000 0.311 243 V C -1.351 174.603 176.094 -0.233 0.000 1.073 243 V CA -0.884 61.368 62.300 -0.081 0.000 0.921 243 V CB 1.621 33.480 31.823 0.061 0.000 1.009 243 V HN 0.682 nan 8.190 nan 0.000 0.426 244 Y N 3.880 124.189 120.300 0.016 0.000 2.334 244 Y HA 0.688 5.132 4.550 -0.177 0.000 0.328 244 Y C 0.081 175.906 175.900 -0.125 0.000 1.130 244 Y CA -0.630 57.447 58.100 -0.038 0.000 1.163 244 Y CB 1.379 39.839 38.460 0.000 0.000 1.207 244 Y HN 0.381 nan 8.280 nan 0.000 0.471 245 L N 4.246 125.381 121.223 -0.146 0.000 2.333 245 L HA 0.602 4.823 4.340 -0.198 0.000 0.280 245 L C -0.649 176.011 176.870 -0.351 0.000 1.004 245 L CA -0.725 53.779 54.840 -0.560 0.000 0.820 245 L CB 1.476 42.745 42.059 -1.317 0.000 1.247 245 L HN 0.582 nan 8.230 nan 0.000 0.416 246 K N 1.860 122.213 120.400 -0.077 0.000 2.482 246 K HA 0.891 5.093 4.320 -0.198 0.000 0.257 246 K C -0.523 176.274 176.600 0.329 0.000 0.969 246 K CA -0.973 55.386 56.287 0.120 0.000 0.842 246 K CB 2.803 35.354 32.500 0.085 0.000 1.359 246 K HN 0.749 nan 8.250 nan 0.000 0.441 247 G N -0.493 108.444 108.800 0.228 0.000 2.539 247 G HA2 -0.035 3.806 3.960 -0.198 0.000 0.686 247 G HA3 -0.035 3.806 3.960 -0.198 0.000 0.686 247 G C 0.507 175.466 174.900 0.097 0.000 1.258 247 G CA -0.440 44.752 45.100 0.153 0.000 0.846 247 G HN 0.703 nan 8.290 nan 0.000 0.647 248 G N -0.166 108.635 108.800 0.002 0.000 2.450 248 G HA2 -0.093 3.749 3.960 -0.198 0.000 0.220 248 G HA3 -0.093 3.749 3.960 -0.198 0.000 0.220 248 G C 1.896 176.712 174.900 -0.140 0.000 1.130 248 G CA 2.014 47.088 45.100 -0.042 0.000 0.760 248 G HN 0.620 nan 8.290 nan 0.000 0.557 249 M N 0.081 119.489 119.600 -0.319 0.000 2.202 249 M HA 0.070 4.431 4.480 -0.198 0.000 0.262 249 M C 2.003 177.955 176.300 -0.581 0.000 1.063 249 M CA 0.607 55.510 55.300 -0.662 0.000 1.097 249 M CB -1.124 30.770 32.600 -1.177 0.000 1.382 249 M HN 0.313 nan 8.290 nan 0.000 0.413 250 F N -0.393 119.506 119.950 -0.086 0.000 2.802 250 F HA -0.038 4.372 4.527 -0.195 0.000 0.300 250 F C 2.033 177.840 175.800 0.011 0.000 1.168 250 F CA 0.191 58.229 58.000 0.062 0.000 1.433 250 F CB -0.213 38.817 39.000 0.050 0.000 1.115 250 F HN 0.066 nan 8.300 nan 0.000 0.582 251 R N -0.267 120.281 120.500 0.080 0.000 2.240 251 R HA 0.039 4.261 4.340 -0.198 0.000 0.203 251 R C 0.945 177.277 176.300 0.052 0.000 1.011 251 R CA 0.208 56.335 56.100 0.045 0.000 1.007 251 R CB -0.472 29.835 30.300 0.013 0.000 0.911 251 R HN 0.072 nan 8.270 nan 0.000 0.468 252 S N 1.469 117.206 115.700 0.063 0.000 2.455 252 S HA 0.034 4.385 4.470 -0.198 0.000 0.278 252 S C 1.071 175.794 174.600 0.205 0.000 1.216 252 S CA -0.493 57.772 58.200 0.109 0.000 1.055 252 S CB 0.735 63.995 63.200 0.099 0.000 0.939 252 S HN 0.196 nan 8.310 nan 0.000 0.494 253 N N 5.067 123.861 118.700 0.157 0.000 2.069 253 N HA -0.077 4.544 4.740 -0.198 0.000 0.191 253 N C 1.424 177.063 175.510 0.215 0.000 1.031 253 N CA 2.123 55.276 53.050 0.171 0.000 0.852 253 N CB -0.276 38.272 38.487 0.102 0.000 1.018 253 N HN 0.784 nan 8.380 nan 0.000 0.423 254 I N -0.782 119.903 120.570 0.193 0.000 2.315 254 I HA -0.234 3.817 4.170 -0.198 0.000 0.248 254 I C 1.828 178.139 176.117 0.325 0.000 1.117 254 I CA 0.799 62.206 61.300 0.179 0.000 1.404 254 I CB -0.351 37.766 38.000 0.194 0.000 1.071 254 I HN 0.235 nan 8.210 nan 0.000 0.419 255 Y N 0.972 121.426 120.300 0.257 0.000 2.145 255 Y HA -0.331 4.099 4.550 -0.199 0.000 0.286 255 Y C 2.847 178.952 175.900 0.343 0.000 1.145 255 Y CA 1.983 60.254 58.100 0.284 0.000 1.148 255 Y CB -0.516 38.023 38.460 0.132 0.000 0.981 255 Y HN 0.193 nan 8.280 nan 0.000 0.507 256 H N -0.048 119.290 119.070 0.447 0.000 2.387 256 H HA -0.162 4.275 4.556 -0.199 0.000 0.299 256 H C 2.049 177.550 175.328 0.288 0.000 1.090 256 H CA 1.858 58.169 56.048 0.438 0.000 1.332 256 H CB 0.144 30.130 29.762 0.374 0.000 1.386 256 H HN 0.233 nan 8.280 nan 0.000 0.516 257 K N 0.568 121.060 120.400 0.153 0.000 2.025 257 K HA -0.100 4.101 4.320 -0.198 0.000 0.207 257 K C 2.315 178.883 176.600 -0.053 0.000 1.049 257 K CA 1.425 57.697 56.287 -0.025 0.000 0.933 257 K CB -0.839 31.599 32.500 -0.103 0.000 0.714 257 K HN 0.207 nan 8.250 nan 0.000 0.438 258 F N -0.716 119.252 119.950 0.030 0.000 2.171 258 F HA -0.126 4.282 4.527 -0.199 0.000 0.300 258 F C 2.009 177.791 175.800 -0.030 0.000 1.090 258 F CA 1.049 59.041 58.000 -0.013 0.000 1.293 258 F CB -0.283 38.681 39.000 -0.059 0.000 1.013 258 F HN 0.034 nan 8.300 nan 0.000 0.486 259 F N 1.060 121.010 119.950 0.001 0.000 2.075 259 F HA -0.259 4.150 4.527 -0.197 0.000 0.297 259 F C 2.834 178.638 175.800 0.007 0.000 1.113 259 F CA 2.033 60.009 58.000 -0.040 0.000 1.218 259 F CB -0.644 38.361 39.000 0.009 0.000 0.984 259 F HN -0.033 nan 8.300 nan 0.000 0.472 260 T N -1.228 113.423 114.554 0.162 0.000 2.867 260 T HA -0.156 4.075 4.350 -0.198 0.000 0.268 260 T C 2.079 176.806 174.700 0.044 0.000 1.057 260 T CA 1.341 63.472 62.100 0.052 0.000 1.136 260 T CB -0.905 67.878 68.868 -0.142 0.000 0.874 260 T HN 0.332 nan 8.240 nan 0.000 0.466 261 L N -0.808 120.439 121.223 0.040 0.000 2.083 261 L HA -0.015 4.207 4.340 -0.198 0.000 0.209 261 L C 2.611 179.506 176.870 0.042 0.000 1.083 261 L CA 1.623 56.481 54.840 0.029 0.000 0.752 261 L CB -0.602 41.475 42.059 0.030 0.000 0.899 261 L HN 0.236 nan 8.230 nan 0.000 0.433 262 Y N 0.507 120.775 120.300 -0.053 0.000 2.163 262 Y HA -0.216 4.215 4.550 -0.199 0.000 0.288 262 Y C 2.358 178.201 175.900 -0.095 0.000 1.136 262 Y CA 1.444 59.485 58.100 -0.099 0.000 1.147 262 Y CB -0.127 38.209 38.460 -0.206 0.000 0.987 262 Y HN -0.022 nan 8.280 nan 0.000 0.509 263 L N -0.082 121.231 121.223 0.150 0.000 2.042 263 L HA -0.241 3.980 4.340 -0.198 0.000 0.210 263 L C 2.289 179.165 176.870 0.010 0.000 1.076 263 L CA 1.894 56.795 54.840 0.102 0.000 0.749 263 L CB -0.634 41.505 42.059 0.134 0.000 0.893 263 L HN 0.298 nan 8.230 nan 0.000 0.432 264 E N 0.606 120.804 120.200 -0.004 0.000 2.077 264 E HA -0.261 3.971 4.350 -0.198 0.000 0.193 264 E C 2.111 178.674 176.600 -0.061 0.000 0.989 264 E CA 1.497 57.881 56.400 -0.026 0.000 0.800 264 E CB -0.128 29.560 29.700 -0.020 0.000 0.746 264 E HN 0.533 nan 8.360 nan 0.000 0.452 265 K N 0.859 121.195 120.400 -0.106 0.000 2.209 265 K HA -0.123 4.078 4.320 -0.198 0.000 0.204 265 K C 1.288 177.797 176.600 -0.151 0.000 1.048 265 K CA 1.178 57.380 56.287 -0.142 0.000 0.940 265 K CB 0.154 32.526 32.500 -0.212 0.000 0.729 265 K HN -0.051 nan 8.250 nan 0.000 0.451 266 E N 0.468 120.575 120.200 -0.156 0.000 2.465 266 E HA 0.058 4.289 4.350 -0.198 0.000 0.191 266 E C 0.575 177.143 176.600 -0.052 0.000 1.053 266 E CA 0.564 56.897 56.400 -0.111 0.000 0.869 266 E CB 0.666 30.307 29.700 -0.097 0.000 0.977 266 E HN 0.623 nan 8.360 nan 0.000 0.483 267 G N 1.766 110.538 108.800 -0.047 0.000 2.176 267 G HA2 -0.230 3.611 3.960 -0.198 0.000 0.252 267 G HA3 -0.230 3.611 3.960 -0.198 0.000 0.252 267 G C 0.143 175.033 174.900 -0.017 0.000 1.024 267 G CA -0.017 45.066 45.100 -0.030 0.000 0.755 267 G HN 0.173 nan 8.290 nan 0.000 0.507 268 I N 1.296 121.862 120.570 -0.007 0.000 2.404 268 I HA 0.524 4.575 4.170 -0.198 0.000 0.293 268 I C 0.978 177.094 176.117 -0.002 0.000 0.992 268 I CA -1.590 59.712 61.300 0.004 0.000 1.149 268 I CB 1.410 39.431 38.000 0.035 0.000 1.315 268 I HN 0.318 nan 8.210 nan 0.000 0.446 269 I N 3.068 123.624 120.570 -0.023 0.000 2.566 269 I HA 0.764 4.815 4.170 -0.198 0.000 0.303 269 I C 0.152 176.228 176.117 -0.068 0.000 0.983 269 I CA -0.312 60.965 61.300 -0.038 0.000 1.235 269 I CB 1.939 39.909 38.000 -0.050 0.000 1.386 269 I HN 0.630 nan 8.210 nan 0.000 0.494 270 S N 2.043 117.701 115.700 -0.070 0.000 2.595 270 S HA 0.674 5.026 4.470 -0.198 0.000 0.281 270 S C -1.345 173.179 174.600 -0.127 0.000 1.117 270 S CA -0.796 57.335 58.200 -0.116 0.000 0.873 270 S CB 2.123 65.294 63.200 -0.047 0.000 1.108 270 S HN 0.723 nan 8.310 nan 0.000 0.477 271 D N 0.777 121.057 120.400 -0.199 0.000 2.879 271 D HA 0.492 5.013 4.640 -0.198 0.000 0.236 271 D C -0.681 175.607 176.300 -0.020 0.000 1.171 271 D CA -0.505 53.435 54.000 -0.100 0.000 0.868 271 D CB 1.339 42.060 40.800 -0.132 0.000 1.598 271 D HN 0.400 nan 8.370 nan 0.000 0.497 272 L N 1.407 122.631 121.223 0.002 0.000 2.436 272 L HA 0.440 4.661 4.340 -0.198 0.000 0.265 272 L C 1.531 178.435 176.870 0.056 0.000 1.168 272 L CA -0.183 54.640 54.840 -0.028 0.000 0.815 272 L CB 0.411 42.434 42.059 -0.060 0.000 1.109 272 L HN 0.498 nan 8.230 nan 0.000 0.462 273 G N 1.408 110.229 108.800 0.035 0.000 2.464 273 G HA2 -0.034 3.807 3.960 -0.198 0.000 0.231 273 G HA3 -0.034 3.807 3.960 -0.198 0.000 0.231 273 G C 0.619 175.538 174.900 0.031 0.000 1.267 273 G CA 0.070 45.197 45.100 0.045 0.000 0.863 273 G HN 0.890 nan 8.290 nan 0.000 0.559 274 K N 0.505 120.914 120.400 0.014 0.000 2.504 274 K HA 0.147 4.348 4.320 -0.198 0.000 0.203 274 K C 1.048 177.641 176.600 -0.013 0.000 1.350 274 K CA -0.097 56.193 56.287 0.006 0.000 0.953 274 K CB 0.496 33.006 32.500 0.018 0.000 1.243 274 K HN 0.526 nan 8.250 nan 0.000 0.534 275 R N 0.661 121.144 120.500 -0.029 0.000 2.902 275 R HA 0.287 4.508 4.340 -0.198 0.000 0.258 275 R C -0.487 175.802 176.300 -0.019 0.000 1.071 275 R CA -0.660 55.422 56.100 -0.030 0.000 1.024 275 R CB 1.760 32.031 30.300 -0.049 0.000 1.184 275 R HN 0.089 nan 8.270 nan 0.000 0.492 276 S N 0.694 116.388 115.700 -0.010 0.000 2.601 276 S HA 0.203 4.555 4.470 -0.198 0.000 0.271 276 S C -1.602 173.000 174.600 0.004 0.000 1.305 276 S CA -1.113 57.089 58.200 0.003 0.000 1.022 276 S CB 1.322 64.531 63.200 0.016 0.000 0.940 276 S HN 0.437 nan 8.310 nan 0.000 0.525 277 P HA -0.178 nan 4.420 nan 0.000 0.217 277 P C 1.384 178.693 177.300 0.015 0.000 1.150 277 P CA 1.298 64.402 63.100 0.008 0.000 0.832 277 P CB -0.072 31.632 31.700 0.007 0.000 0.787 278 E N 0.261 120.479 120.200 0.030 0.000 2.118 278 E HA -0.189 4.042 4.350 -0.198 0.000 0.195 278 E C 2.077 178.707 176.600 0.049 0.000 0.992 278 E CA 0.982 57.413 56.400 0.051 0.000 0.804 278 E CB -1.355 28.392 29.700 0.079 0.000 0.741 278 E HN 0.205 nan 8.360 nan 0.000 0.458 279 I N 2.294 122.880 120.570 0.027 0.000 2.394 279 I HA -0.041 4.010 4.170 -0.198 0.000 0.251 279 I C 2.279 178.364 176.117 -0.053 0.000 1.136 279 I CA 1.427 62.708 61.300 -0.033 0.000 1.425 279 I CB -0.500 37.464 38.000 -0.061 0.000 1.079 279 I HN 0.164 nan 8.210 nan 0.000 0.425 280 G N -0.226 108.570 108.800 -0.007 0.000 2.422 280 G HA2 -0.186 3.655 3.960 -0.198 0.000 0.218 280 G HA3 -0.186 3.655 3.960 -0.198 0.000 0.218 280 G C 1.710 176.648 174.900 0.064 0.000 1.140 280 G CA 0.643 45.767 45.100 0.040 0.000 0.775 280 G HN 0.550 nan 8.290 nan 0.000 0.545 281 A N 0.154 122.993 122.820 0.033 0.000 1.929 281 A HA 0.178 4.380 4.320 -0.198 0.000 0.216 281 A C 2.546 180.167 177.584 0.063 0.000 1.176 281 A CA 1.490 53.551 52.037 0.041 0.000 0.628 281 A CB -0.405 18.617 19.000 0.036 0.000 0.816 281 A HN 0.216 nan 8.150 nan 0.000 0.444 282 V N 0.331 120.261 119.914 0.027 0.000 2.343 282 V HA -0.258 3.743 4.120 -0.198 0.000 0.247 282 V C 2.385 178.464 176.094 -0.024 0.000 1.051 282 V CA 1.939 64.242 62.300 0.005 0.000 1.036 282 V CB -0.702 31.027 31.823 -0.157 0.000 0.654 282 V HN 0.567 nan 8.190 nan 0.000 0.451 283 I N -0.440 120.084 120.570 -0.076 0.000 2.226 283 I HA -0.250 3.802 4.170 -0.198 0.000 0.245 283 I C 2.414 178.626 176.117 0.159 0.000 1.100 283 I CA 1.377 62.655 61.300 -0.037 0.000 1.374 283 I CB -0.355 37.622 38.000 -0.038 0.000 1.057 283 I HN 0.320 nan 8.210 nan 0.000 0.413 284 L N 1.215 122.581 121.223 0.239 0.000 2.012 284 L HA -0.190 4.031 4.340 -0.198 0.000 0.210 284 L C 2.551 179.549 176.870 0.214 0.000 1.073 284 L CA 2.237 57.255 54.840 0.296 0.000 0.748 284 L CB -0.744 41.406 42.059 0.150 0.000 0.891 284 L HN 0.189 nan 8.230 nan 0.000 0.431 285 A N -1.499 121.434 122.820 0.190 0.000 1.877 285 A HA -0.235 3.966 4.320 -0.198 0.000 0.216 285 A C 2.182 179.898 177.584 0.220 0.000 1.186 285 A CA 1.743 53.891 52.037 0.185 0.000 0.620 285 A CB -1.179 17.934 19.000 0.189 0.000 0.822 285 A HN 0.528 nan 8.150 nan 0.000 0.443 286 Y N 0.680 121.004 120.300 0.041 0.000 2.114 286 Y HA -0.236 4.264 4.550 -0.083 0.000 0.282 286 Y C 2.494 178.411 175.900 0.028 0.000 1.165 286 Y CA 1.847 59.961 58.100 0.023 0.000 1.148 286 Y CB -0.175 38.283 38.460 -0.004 0.000 0.972 286 Y HN 0.193 nan 8.280 nan 0.000 0.504 287 K N -0.105 120.418 120.400 0.204 0.000 2.063 287 K HA -0.233 3.969 4.320 -0.198 0.000 0.208 287 K C 2.061 178.724 176.600 0.105 0.000 1.048 287 K CA 1.686 58.050 56.287 0.128 0.000 0.928 287 K CB -0.331 32.247 32.500 0.130 0.000 0.713 287 K HN 0.312 nan 8.250 nan 0.000 0.442 288 E N 0.893 121.163 120.200 0.116 0.000 2.047 288 E HA -0.124 4.107 4.350 -0.198 0.000 0.191 288 E C 1.678 178.307 176.600 0.048 0.000 0.987 288 E CA 1.326 57.779 56.400 0.088 0.000 0.799 288 E CB 0.055 29.812 29.700 0.094 0.000 0.752 288 E HN 0.120 nan 8.360 nan 0.000 0.449 289 V N -2.729 117.200 119.914 0.025 0.000 3.649 289 V HA 0.424 4.425 4.120 -0.198 0.000 0.275 289 V C 1.283 177.349 176.094 -0.047 0.000 1.281 289 V CA 0.559 62.850 62.300 -0.016 0.000 1.143 289 V CB -0.390 31.410 31.823 -0.038 0.000 0.892 289 V HN 0.366 nan 8.190 nan 0.000 0.441 290 G N -0.378 108.401 108.800 -0.034 0.000 2.149 290 G HA2 -0.242 3.600 3.960 -0.198 0.000 0.235 290 G HA3 -0.242 3.600 3.960 -0.198 0.000 0.235 290 G C 0.081 174.921 174.900 -0.100 0.000 1.018 290 G CA -0.011 45.063 45.100 -0.043 0.000 0.728 290 G HN 0.705 nan 8.290 nan 0.000 0.508 291 c N 0.615 119.083 118.600 -0.220 0.000 2.452 291 c HA 0.497 4.948 4.570 -0.198 0.000 0.379 291 c C 0.782 174.814 174.090 -0.097 0.000 1.275 291 c CA -0.767 55.329 56.329 -0.389 0.000 2.056 291 c CB 1.102 42.934 42.510 -1.131 0.000 2.506 291 c HN 0.562 nan 8.230 nan 0.000 0.560 292 D N 1.903 122.312 120.400 0.015 0.000 2.389 292 D HA 0.063 4.585 4.640 -0.198 0.000 0.263 292 D C 1.008 177.477 176.300 0.283 0.000 1.255 292 D CA 0.149 54.227 54.000 0.129 0.000 0.914 292 D CB 0.398 41.243 40.800 0.076 0.000 1.116 292 D HN 0.488 nan 8.370 nan 0.000 0.502 293 I N 3.550 124.258 120.570 0.229 0.000 2.567 293 I HA -0.247 3.804 4.170 -0.198 0.000 0.257 293 I C 2.136 178.263 176.117 0.017 0.000 1.184 293 I CA 0.733 62.090 61.300 0.096 0.000 1.451 293 I CB -0.027 37.978 38.000 0.008 0.000 1.089 293 I HN 0.359 nan 8.210 nan 0.000 0.441 294 K N 1.157 121.583 120.400 0.044 0.000 2.097 294 K HA -0.162 4.039 4.320 -0.198 0.000 0.206 294 K C 1.933 178.550 176.600 0.029 0.000 1.049 294 K CA 1.209 57.509 56.287 0.022 0.000 0.933 294 K CB -0.117 32.399 32.500 0.026 0.000 0.717 294 K HN 0.335 nan 8.250 nan 0.000 0.442 295 K N 0.729 121.171 120.400 0.070 0.000 2.288 295 K HA -0.018 4.184 4.320 -0.198 0.000 0.201 295 K C 2.008 178.644 176.600 0.060 0.000 1.048 295 K CA 0.535 56.872 56.287 0.083 0.000 0.956 295 K CB 0.097 32.675 32.500 0.130 0.000 0.746 295 K HN 0.140 nan 8.250 nan 0.000 0.461 296 L N 0.478 121.693 121.223 -0.012 0.000 2.130 296 L HA 0.075 4.296 4.340 -0.198 0.000 0.200 296 L C 0.675 177.452 176.870 -0.155 0.000 1.075 296 L CA 0.671 55.405 54.840 -0.177 0.000 0.768 296 L CB 0.372 42.108 42.059 -0.537 0.000 0.933 296 L HN -0.006 nan 8.230 nan 0.000 0.451 297 I N 0.000 120.490 120.570 -0.134 0.000 2.984 297 I HA 0.000 4.051 4.170 -0.198 0.000 0.288 297 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 297 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 297 I HN 0.000 nan 8.210 nan 0.000 0.494