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 3ek4_1_A DATA FIRST_RESID 46 DATA SEQUENCE KTGHAVRAIG RLSSLENVYI MADKQKNGIK ANFKIRHNIE DGGVQLAYHY DATA SEQUENCE QQNTPIGDGP VLLPDNHYLS TQSKLSKDPN EKRDHMVLLE FVTAAGITLX DATA SEQUENCE XXXXXXXXXX XXXVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA DATA SEQUENCE TYGKLTLKFI CTTGKLPVPW PTLVTTLXXX VQCFSRYPDH MKQHDFFKSA DATA SEQUENCE MPEGYIQERT IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL DATA SEQUENCE GHKLEYNXXX XLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN DATA SEQUENCE PTEAELQDMI NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DATA SEQUENCE DKDGNGYISA AELRHVMTN 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.655 176.600 0.092 0.000 0.988 46 K CA 0.000 56.313 56.287 0.043 0.000 0.838 46 K CB 0.000 32.561 32.500 0.102 0.000 1.064 47 T N -0.669 113.960 114.554 0.124 0.000 3.400 47 T HA 0.162 4.503 4.350 -0.015 0.000 0.254 47 T C 1.613 176.423 174.700 0.184 0.000 1.153 47 T CA 0.831 63.036 62.100 0.175 0.000 1.012 47 T CB -0.149 68.791 68.868 0.120 0.000 0.994 47 T HN 0.298 nan 8.240 nan 0.000 0.555 48 G N 1.080 109.950 108.800 0.118 0.000 2.422 48 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.218 48 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.218 48 G C 1.410 176.415 174.900 0.176 0.000 1.146 48 G CA 0.495 45.676 45.100 0.135 0.000 0.769 48 G HN 0.586 nan 8.290 nan 0.000 0.547 49 H N 1.045 120.262 119.070 0.244 0.000 2.368 49 H HA -0.215 4.332 4.556 -0.015 0.000 0.292 49 H C 2.868 178.401 175.328 0.341 0.000 1.117 49 H CA 1.635 57.877 56.048 0.324 0.000 1.231 49 H CB -0.676 29.336 29.762 0.417 0.000 1.359 49 H HN 0.416 nan 8.280 nan 0.000 0.490 50 A N 0.416 123.506 122.820 0.451 0.000 1.930 50 A HA -0.065 4.246 4.320 -0.015 0.000 0.217 50 A C 2.923 180.721 177.584 0.356 0.000 1.175 50 A CA 1.452 53.755 52.037 0.444 0.000 0.627 50 A CB -0.672 18.460 19.000 0.219 0.000 0.815 50 A HN 0.229 nan 8.150 nan 0.000 0.443 51 V N 1.464 121.525 119.914 0.244 0.000 2.358 51 V HA -0.281 3.830 4.120 -0.015 0.000 0.246 51 V C 2.736 178.936 176.094 0.177 0.000 1.047 51 V CA 2.254 64.659 62.300 0.175 0.000 1.035 51 V CB -0.942 30.979 31.823 0.162 0.000 0.658 51 V HN 0.808 nan 8.190 nan 0.000 0.452 52 R N 1.304 121.918 120.500 0.190 0.000 2.115 52 R HA 0.001 4.332 4.340 -0.015 0.000 0.226 52 R C 2.236 178.594 176.300 0.097 0.000 1.100 52 R CA 1.391 57.574 56.100 0.138 0.000 0.980 52 R CB -0.761 29.621 30.300 0.137 0.000 0.875 52 R HN 0.374 nan 8.270 nan 0.000 0.445 53 A N 2.060 124.963 122.820 0.139 0.000 1.883 53 A HA -0.132 4.179 4.320 -0.015 0.000 0.217 53 A C 2.218 179.831 177.584 0.049 0.000 1.186 53 A CA 1.532 53.603 52.037 0.057 0.000 0.624 53 A CB -0.481 18.637 19.000 0.196 0.000 0.822 53 A HN 0.318 nan 8.150 nan 0.000 0.444 54 I N -0.445 120.217 120.570 0.153 0.000 2.353 54 I HA -0.129 4.032 4.170 -0.015 0.000 0.248 54 I C 2.651 178.808 176.117 0.068 0.000 1.119 54 I CA 0.999 62.374 61.300 0.126 0.000 1.417 54 I CB -0.438 37.671 38.000 0.182 0.000 1.078 54 I HN 0.377 nan 8.210 nan 0.000 0.421 55 G N 0.686 109.528 108.800 0.070 0.000 2.421 55 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.216 55 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.216 55 G C 1.725 176.637 174.900 0.020 0.000 1.171 55 G CA 0.916 46.046 45.100 0.049 0.000 0.775 55 G HN 0.206 nan 8.290 nan 0.000 0.543 56 R N 0.502 121.001 120.500 -0.001 0.000 2.073 56 R HA 0.104 4.435 4.340 -0.015 0.000 0.234 56 R C 2.427 178.700 176.300 -0.045 0.000 1.134 56 R CA 1.173 57.249 56.100 -0.039 0.000 0.952 56 R CB -0.920 29.327 30.300 -0.088 0.000 0.850 56 R HN 0.368 nan 8.270 nan 0.000 0.433 57 L N 0.276 121.474 121.223 -0.041 0.000 2.362 57 L HA -0.041 4.290 4.340 -0.015 0.000 0.219 57 L C 1.715 178.578 176.870 -0.013 0.000 1.134 57 L CA 1.198 56.017 54.840 -0.036 0.000 0.807 57 L CB -0.089 41.945 42.059 -0.041 0.000 0.927 57 L HN 0.194 nan 8.230 nan 0.000 0.447 58 S N -1.783 113.917 115.700 -0.001 0.000 2.503 58 S HA 0.078 4.539 4.470 -0.015 0.000 0.217 58 S C 1.005 175.605 174.600 0.000 0.000 0.999 58 S CA -0.111 58.092 58.200 0.005 0.000 0.914 58 S CB 0.261 63.471 63.200 0.017 0.000 0.782 58 S HN 0.239 nan 8.310 nan 0.000 0.520 59 S N 1.031 116.729 115.700 -0.004 0.000 2.681 59 S HA 0.557 5.018 4.470 -0.015 0.000 0.270 59 S C -0.365 174.236 174.600 0.003 0.000 1.209 59 S CA -0.487 57.713 58.200 0.001 0.000 0.988 59 S CB 0.644 63.843 63.200 -0.001 0.000 1.006 59 S HN 0.223 nan 8.310 nan 0.000 0.558 60 L N 2.170 123.411 121.223 0.030 0.000 2.388 60 L HA 0.432 4.763 4.340 -0.015 0.000 0.267 60 L C 0.124 177.075 176.870 0.136 0.000 0.995 60 L CA -0.170 54.732 54.840 0.104 0.000 0.864 60 L CB 1.057 43.142 42.059 0.044 0.000 1.216 60 L HN 0.638 nan 8.230 nan 0.000 0.430 61 E N 0.689 120.910 120.200 0.034 0.000 2.562 61 E HA 0.209 4.550 4.350 -0.015 0.000 0.214 61 E C -0.236 176.237 176.600 -0.212 0.000 0.979 61 E CA -0.073 56.286 56.400 -0.069 0.000 1.002 61 E CB 0.843 30.482 29.700 -0.103 0.000 1.048 61 E HN 0.545 nan 8.360 nan 0.000 0.488 62 N N 0.287 118.731 118.700 -0.428 0.000 2.671 62 N HA 0.273 5.004 4.740 -0.015 0.000 0.303 62 N C -0.297 174.689 175.510 -0.873 0.000 1.277 62 N CA -0.687 51.935 53.050 -0.713 0.000 0.933 62 N CB 1.126 38.967 38.487 -1.076 0.000 1.190 62 N HN -0.256 nan 8.380 nan 0.000 0.600 63 V N 2.031 121.481 119.914 -0.773 0.000 2.304 63 V HA 0.231 4.342 4.120 -0.015 0.000 0.269 63 V C -0.950 174.865 176.094 -0.466 0.000 1.036 63 V CA -0.427 61.470 62.300 -0.673 0.000 0.840 63 V CB -1.005 30.357 31.823 -0.768 0.000 1.036 63 V HN 0.393 nan 8.190 nan 0.000 0.466 64 Y N 5.237 125.565 120.300 0.046 0.000 2.316 64 Y HA 0.583 5.124 4.550 -0.015 0.000 0.331 64 Y C 0.215 176.111 175.900 -0.007 0.000 1.083 64 Y CA -0.623 57.498 58.100 0.035 0.000 1.206 64 Y CB 0.804 39.289 38.460 0.041 0.000 1.195 64 Y HN 0.432 nan 8.280 nan 0.000 0.497 65 I N 4.925 125.484 120.570 -0.018 0.000 2.465 65 I HA 0.485 4.646 4.170 -0.015 0.000 0.291 65 I C -0.627 175.421 176.117 -0.116 0.000 1.014 65 I CA -0.582 60.647 61.300 -0.119 0.000 1.093 65 I CB 1.339 39.153 38.000 -0.310 0.000 1.267 65 I HN 0.518 nan 8.210 nan 0.000 0.431 66 M N 4.712 124.275 119.600 -0.060 0.000 2.572 66 M HA 0.771 5.242 4.480 -0.015 0.000 0.299 66 M C -0.384 175.866 176.300 -0.083 0.000 1.205 66 M CA -0.830 54.442 55.300 -0.047 0.000 0.876 66 M CB 1.860 34.450 32.600 -0.017 0.000 1.728 66 M HN 0.492 nan 8.290 nan 0.000 0.458 67 A N 0.539 123.321 122.820 -0.063 0.000 2.445 67 A HA 0.173 4.484 4.320 -0.015 0.000 0.242 67 A C -0.310 177.215 177.584 -0.098 0.000 1.075 67 A CA -0.137 51.842 52.037 -0.098 0.000 0.777 67 A CB 0.055 19.029 19.000 -0.042 0.000 1.013 67 A HN 0.832 nan 8.150 nan 0.000 0.493 68 D N 1.396 121.712 120.400 -0.140 0.000 2.344 68 D HA 0.059 4.690 4.640 -0.015 0.000 0.253 68 D C 0.692 176.956 176.300 -0.059 0.000 1.255 68 D CA 0.021 53.962 54.000 -0.099 0.000 0.894 68 D CB 0.636 41.361 40.800 -0.124 0.000 1.067 68 D HN 0.417 nan 8.370 nan 0.000 0.492 69 K N 2.350 122.728 120.400 -0.036 0.000 2.555 69 K HA -0.046 4.265 4.320 -0.015 0.000 0.193 69 K C 0.962 177.553 176.600 -0.014 0.000 1.032 69 K CA 0.529 56.804 56.287 -0.020 0.000 1.004 69 K CB 0.346 32.838 32.500 -0.013 0.000 0.804 69 K HN 0.589 nan 8.250 nan 0.000 0.496 70 Q N -0.022 119.767 119.800 -0.018 0.000 2.246 70 Q HA 0.053 4.384 4.340 -0.015 0.000 0.222 70 Q C -0.449 175.547 176.000 -0.008 0.000 0.851 70 Q CA 0.050 55.847 55.803 -0.010 0.000 0.945 70 Q CB 0.815 29.548 28.738 -0.008 0.000 1.122 70 Q HN 0.098 nan 8.270 nan 0.000 0.508 71 K N -0.805 119.586 120.400 -0.014 0.000 2.818 71 K HA 0.178 4.489 4.320 -0.015 0.000 0.287 71 K C -1.553 175.036 176.600 -0.018 0.000 1.061 71 K CA -0.841 55.442 56.287 -0.006 0.000 0.858 71 K CB 0.212 32.711 32.500 -0.000 0.000 1.456 71 K HN -0.241 nan 8.250 nan 0.000 0.364 72 N N 0.325 119.030 118.700 0.008 0.000 2.293 72 N HA 0.359 5.090 4.740 -0.015 0.000 0.253 72 N C 0.350 175.834 175.510 -0.043 0.000 1.248 72 N CA 2.145 55.209 53.050 0.022 0.000 0.845 72 N CB 0.594 39.136 38.487 0.091 0.000 1.073 72 N HN 0.939 nan 8.380 nan 0.000 0.464 73 G N -0.311 108.364 108.800 -0.209 0.000 2.353 73 G HA2 0.260 4.211 3.960 -0.015 0.000 0.424 73 G HA3 0.260 4.211 3.960 -0.015 0.000 0.424 73 G C -1.268 173.206 174.900 -0.711 0.000 1.320 73 G CA -0.462 44.290 45.100 -0.580 0.000 0.995 73 G HN 0.682 nan 8.290 nan 0.000 0.580 74 I N -3.169 116.926 120.570 -0.791 0.000 3.074 74 I HA 0.935 5.096 4.170 -0.015 0.000 0.310 74 I C -0.535 175.419 176.117 -0.272 0.000 1.153 74 I CA -1.299 59.684 61.300 -0.527 0.000 0.993 74 I CB 2.350 39.951 38.000 -0.666 0.000 1.237 74 I HN 0.608 nan 8.210 nan 0.000 0.443 75 K N 2.011 122.327 120.400 -0.139 0.000 2.340 75 K HA 0.940 5.251 4.320 -0.015 0.000 0.244 75 K C -1.202 175.419 176.600 0.034 0.000 0.973 75 K CA -1.049 55.223 56.287 -0.024 0.000 0.828 75 K CB 2.341 34.847 32.500 0.009 0.000 1.226 75 K HN 0.889 nan 8.250 nan 0.000 0.437 76 A N 1.695 124.585 122.820 0.116 0.000 2.572 76 A HA 0.558 4.870 4.320 -0.015 0.000 0.295 76 A C -1.690 176.015 177.584 0.201 0.000 1.072 76 A CA -0.916 51.235 52.037 0.191 0.000 0.691 76 A CB 1.287 20.447 19.000 0.267 0.000 1.291 76 A HN 0.914 nan 8.150 nan 0.000 0.404 77 N N -0.270 118.573 118.700 0.237 0.000 2.331 77 N HA 0.819 5.550 4.740 -0.015 0.000 0.280 77 N C -0.963 174.711 175.510 0.273 0.000 1.155 77 N CA -0.366 52.718 53.050 0.056 0.000 0.822 77 N CB 2.488 40.954 38.487 -0.035 0.000 1.619 77 N HN 1.130 nan 8.380 nan 0.000 0.476 78 F N -1.957 117.960 119.950 -0.056 0.000 2.978 78 F HA 0.567 5.085 4.527 -0.016 0.000 0.324 78 F C -1.924 173.850 175.800 -0.043 0.000 1.157 78 F CA -1.092 56.891 58.000 -0.028 0.000 0.879 78 F CB 1.338 40.249 39.000 -0.148 0.000 1.364 78 F HN 0.481 nan 8.300 nan 0.000 0.465 79 K N 1.583 122.086 120.400 0.173 0.000 2.397 79 K HA 0.696 5.007 4.320 -0.015 0.000 0.253 79 K C -1.819 174.774 176.600 -0.012 0.000 0.932 79 K CA -0.763 55.528 56.287 0.007 0.000 0.795 79 K CB 1.634 34.151 32.500 0.027 0.000 1.159 79 K HN 0.615 nan 8.250 nan 0.000 0.424 80 I N 3.750 124.243 120.570 -0.128 0.000 2.474 80 I HA 0.392 4.553 4.170 -0.015 0.000 0.294 80 I C -0.245 175.679 176.117 -0.322 0.000 1.005 80 I CA -0.834 60.341 61.300 -0.207 0.000 1.113 80 I CB 1.751 39.622 38.000 -0.215 0.000 1.289 80 I HN 0.596 nan 8.210 nan 0.000 0.436 81 R N 5.061 125.392 120.500 -0.282 0.000 2.265 81 R HA 0.413 4.744 4.340 -0.015 0.000 0.328 81 R C -0.768 175.395 176.300 -0.229 0.000 0.969 81 R CA -0.675 55.295 56.100 -0.216 0.000 0.832 81 R CB 1.047 31.286 30.300 -0.102 0.000 1.139 81 R HN 0.453 nan 8.270 nan 0.000 0.457 82 H N 2.207 121.304 119.070 0.047 0.000 2.552 82 H HA 0.183 4.731 4.556 -0.013 0.000 0.311 82 H C -0.233 175.126 175.328 0.052 0.000 1.071 82 H CA -0.732 55.356 56.048 0.067 0.000 1.307 82 H CB 0.997 30.829 29.762 0.117 0.000 1.416 82 H HN 0.350 nan 8.280 nan 0.000 0.464 83 N N 3.922 122.712 118.700 0.150 0.000 2.420 83 N HA 0.088 4.819 4.740 -0.015 0.000 0.262 83 N C 0.473 176.043 175.510 0.100 0.000 1.144 83 N CA -0.127 52.982 53.050 0.099 0.000 0.952 83 N CB 0.856 39.386 38.487 0.072 0.000 1.081 83 N HN 0.475 nan 8.380 nan 0.000 0.480 84 I N 1.422 122.042 120.570 0.084 0.000 2.618 84 I HA -0.096 4.065 4.170 -0.015 0.000 0.284 84 I C 1.875 178.027 176.117 0.058 0.000 1.146 84 I CA -0.129 61.212 61.300 0.069 0.000 1.425 84 I CB 0.636 38.670 38.000 0.057 0.000 1.383 84 I HN 0.505 nan 8.210 nan 0.000 0.562 85 E N 3.989 124.222 120.200 0.056 0.000 2.035 85 E HA -0.263 4.078 4.350 -0.015 0.000 0.204 85 E C 0.911 177.536 176.600 0.042 0.000 1.025 85 E CA 1.946 58.377 56.400 0.052 0.000 0.835 85 E CB 0.055 29.785 29.700 0.050 0.000 0.764 85 E HN 0.598 nan 8.360 nan 0.000 0.457 86 D N 0.102 120.522 120.400 0.035 0.000 2.400 86 D HA 0.230 4.861 4.640 -0.015 0.000 0.243 86 D C 0.112 176.428 176.300 0.027 0.000 1.184 86 D CA 1.055 55.071 54.000 0.028 0.000 0.853 86 D CB -0.220 40.594 40.800 0.023 0.000 0.944 86 D HN 0.361 nan 8.370 nan 0.000 0.501 87 G N -0.785 108.034 108.800 0.032 0.000 2.692 87 G HA2 0.406 4.357 3.960 -0.015 0.000 0.686 87 G HA3 0.406 4.357 3.960 -0.015 0.000 0.686 87 G C 0.154 175.073 174.900 0.031 0.000 1.243 87 G CA -0.430 44.688 45.100 0.030 0.000 0.782 87 G HN 0.791 nan 8.290 nan 0.000 0.625 88 G N -1.922 106.897 108.800 0.031 0.000 2.541 88 G HA2 0.508 4.459 3.960 -0.015 0.000 0.686 88 G HA3 0.508 4.459 3.960 -0.015 0.000 0.686 88 G C -0.572 174.355 174.900 0.044 0.000 1.286 88 G CA 0.483 45.603 45.100 0.033 0.000 0.894 88 G HN 2.276 nan 8.290 nan 0.000 0.575 89 V N 0.028 119.970 119.914 0.045 0.000 2.841 89 V HA 0.791 4.902 4.120 -0.015 0.000 0.310 89 V C -0.512 175.622 176.094 0.067 0.000 1.090 89 V CA -0.329 62.003 62.300 0.053 0.000 0.930 89 V CB 1.923 33.764 31.823 0.030 0.000 1.014 89 V HN 1.388 nan 8.190 nan 0.000 0.425 90 Q N 4.925 124.789 119.800 0.106 0.000 2.307 90 Q HA 0.662 4.993 4.340 -0.015 0.000 0.262 90 Q C -1.714 174.345 176.000 0.098 0.000 0.961 90 Q CA -0.189 55.701 55.803 0.146 0.000 0.882 90 Q CB 1.617 30.498 28.738 0.239 0.000 1.264 90 Q HN 0.758 nan 8.270 nan 0.000 0.446 91 L N 2.467 123.691 121.223 0.002 0.000 2.325 91 L HA 0.937 5.268 4.340 -0.015 0.000 0.278 91 L C -0.577 176.080 176.870 -0.356 0.000 1.023 91 L CA -1.252 53.451 54.840 -0.229 0.000 0.811 91 L CB 1.899 43.752 42.059 -0.343 0.000 1.249 91 L HN 0.773 nan 8.230 nan 0.000 0.431 92 A N 2.751 125.248 122.820 -0.539 0.000 2.357 92 A HA 0.632 4.943 4.320 -0.015 0.000 0.295 92 A C -1.463 175.778 177.584 -0.570 0.000 1.121 92 A CA -0.374 51.251 52.037 -0.688 0.000 0.742 92 A CB 0.485 19.022 19.000 -0.772 0.000 1.181 92 A HN 0.569 nan 8.150 nan 0.000 0.454 93 Y N 1.616 121.785 120.300 -0.220 0.000 2.327 93 Y HA 0.472 5.013 4.550 -0.014 0.000 0.336 93 Y C 0.408 176.102 175.900 -0.344 0.000 1.035 93 Y CA 0.236 58.244 58.100 -0.153 0.000 1.165 93 Y CB 0.967 39.478 38.460 0.085 0.000 1.181 93 Y HN 0.721 nan 8.280 nan 0.000 0.494 94 H N 2.122 120.828 119.070 -0.607 0.000 2.469 94 H HA 0.454 5.001 4.556 -0.015 0.000 0.342 94 H C -1.470 173.379 175.328 -0.798 0.000 1.115 94 H CA -1.099 54.519 56.048 -0.716 0.000 1.204 94 H CB 0.930 29.857 29.762 -1.391 0.000 1.492 94 H HN 0.539 nan 8.280 nan 0.000 0.499 95 Y N 0.936 121.206 120.300 -0.050 0.000 2.406 95 Y HA 0.360 4.901 4.550 -0.015 0.000 0.340 95 Y C -0.265 175.663 175.900 0.046 0.000 0.975 95 Y CA -0.756 57.361 58.100 0.029 0.000 1.056 95 Y CB 2.041 40.549 38.460 0.080 0.000 1.210 95 Y HN 0.513 nan 8.280 nan 0.000 0.448 96 Q N 2.778 122.695 119.800 0.195 0.000 2.331 96 Q HA 0.550 4.881 4.340 -0.015 0.000 0.272 96 Q C -1.844 174.241 176.000 0.143 0.000 1.062 96 Q CA -1.043 54.869 55.803 0.181 0.000 0.806 96 Q CB 2.590 31.473 28.738 0.242 0.000 1.312 96 Q HN 0.712 nan 8.270 nan 0.000 0.431 97 Q N 2.454 122.326 119.800 0.121 0.000 2.331 97 Q HA 0.521 4.852 4.340 -0.015 0.000 0.272 97 Q C -2.025 174.015 176.000 0.067 0.000 1.062 97 Q CA -0.389 55.452 55.803 0.064 0.000 0.806 97 Q CB 1.847 30.619 28.738 0.058 0.000 1.312 97 Q HN 0.663 nan 8.270 nan 0.000 0.431 98 N N 1.251 119.936 118.700 -0.024 0.000 2.238 98 N HA 0.766 5.497 4.740 -0.015 0.000 0.302 98 N C -1.674 173.823 175.510 -0.021 0.000 1.072 98 N CA -0.582 52.476 53.050 0.013 0.000 0.792 98 N CB 2.507 40.943 38.487 -0.085 0.000 1.425 98 N HN 0.556 nan 8.380 nan 0.000 0.478 99 T N 1.128 115.799 114.554 0.194 0.000 2.991 99 T HA 0.455 4.796 4.350 -0.015 0.000 0.303 99 T C -2.876 172.032 174.700 0.347 0.000 1.015 99 T CA -1.103 61.116 62.100 0.198 0.000 1.007 99 T CB 2.068 71.012 68.868 0.126 0.000 1.034 99 T HN 0.270 nan 8.240 nan 0.000 0.446 100 P HA 0.235 nan 4.420 nan 0.000 0.267 100 P C 0.345 177.763 177.300 0.195 0.000 1.201 100 P CA -0.128 63.151 63.100 0.299 0.000 0.775 100 P CB 0.995 32.832 31.700 0.228 0.000 0.854 101 I N 0.031 120.692 120.570 0.153 0.000 2.628 101 I HA 0.081 4.242 4.170 -0.015 0.000 0.255 101 I C 1.669 177.833 176.117 0.079 0.000 1.119 101 I CA 0.623 61.985 61.300 0.103 0.000 1.448 101 I CB -0.615 37.432 38.000 0.079 0.000 1.133 101 I HN 0.378 nan 8.210 nan 0.000 0.438 102 G N 0.256 109.100 108.800 0.073 0.000 2.572 102 G HA2 0.046 3.997 3.960 -0.015 0.000 0.261 102 G HA3 0.046 3.997 3.960 -0.015 0.000 0.261 102 G C 0.054 174.988 174.900 0.056 0.000 1.197 102 G CA -0.223 44.909 45.100 0.054 0.000 0.870 102 G HN 0.103 nan 8.290 nan 0.000 0.548 103 D N 0.314 120.739 120.400 0.042 0.000 2.240 103 D HA 0.026 4.657 4.640 -0.015 0.000 0.206 103 D C 1.875 178.196 176.300 0.035 0.000 0.963 103 D CA 0.615 54.639 54.000 0.039 0.000 0.863 103 D CB -0.084 40.734 40.800 0.030 0.000 0.973 103 D HN 0.473 nan 8.370 nan 0.000 0.501 104 G N 2.599 111.416 108.800 0.028 0.000 2.720 104 G HA2 0.131 4.082 3.960 -0.015 0.000 0.237 104 G HA3 0.131 4.082 3.960 -0.015 0.000 0.237 104 G C -2.043 172.872 174.900 0.025 0.000 1.239 104 G CA -0.588 44.523 45.100 0.020 0.000 0.847 104 G HN 0.019 nan 8.290 nan 0.000 0.593 105 P HA 0.333 nan 4.420 nan 0.000 0.272 105 P C -0.142 177.169 177.300 0.018 0.000 1.230 105 P CA -0.207 62.907 63.100 0.023 0.000 0.788 105 P CB 1.291 32.998 31.700 0.013 0.000 0.949 106 V N -1.128 118.810 119.914 0.041 0.000 3.141 106 V HA 0.524 4.635 4.120 -0.015 0.000 0.312 106 V C -0.258 175.869 176.094 0.055 0.000 1.157 106 V CA -1.358 60.963 62.300 0.035 0.000 1.041 106 V CB 1.513 33.405 31.823 0.116 0.000 1.071 106 V HN 0.258 nan 8.190 nan 0.000 0.441 107 L N 2.327 123.572 121.223 0.036 0.000 2.278 107 L HA 0.460 4.791 4.340 -0.015 0.000 0.287 107 L C -0.514 176.431 176.870 0.125 0.000 1.072 107 L CA -0.172 54.690 54.840 0.037 0.000 0.819 107 L CB 0.742 42.773 42.059 -0.046 0.000 1.176 107 L HN 0.479 nan 8.230 nan 0.000 0.435 108 L N 6.562 127.839 121.223 0.090 0.000 2.259 108 L HA 0.409 4.740 4.340 -0.015 0.000 0.288 108 L C -1.861 175.071 176.870 0.102 0.000 1.051 108 L CA -1.721 53.159 54.840 0.067 0.000 0.824 108 L CB 0.510 42.589 42.059 0.033 0.000 1.206 108 L HN 0.411 nan 8.230 nan 0.000 0.429 109 P HA 0.214 nan 4.420 nan 0.000 0.279 109 P C -0.917 176.475 177.300 0.154 0.000 1.252 109 P CA -0.625 62.640 63.100 0.276 0.000 0.811 109 P CB 1.136 33.036 31.700 0.334 0.000 1.035 110 D N 0.776 121.208 120.400 0.053 0.000 2.368 110 D HA 0.067 4.698 4.640 -0.015 0.000 0.240 110 D C 0.334 176.631 176.300 -0.005 0.000 1.169 110 D CA 0.237 54.210 54.000 -0.045 0.000 0.906 110 D CB 0.014 40.734 40.800 -0.132 0.000 1.187 110 D HN 0.256 nan 8.370 nan 0.000 0.435 111 N N 1.911 120.616 118.700 0.007 0.000 2.293 111 N HA -0.013 4.718 4.740 -0.015 0.000 0.253 111 N C 0.322 175.874 175.510 0.069 0.000 1.248 111 N CA 0.775 53.837 53.050 0.021 0.000 0.845 111 N CB 0.137 38.641 38.487 0.027 0.000 1.073 111 N HN 0.524 nan 8.380 nan 0.000 0.464 112 H N -1.201 117.875 119.070 0.010 0.000 2.888 112 H HA 0.396 4.943 4.556 -0.015 0.000 0.267 112 H C -1.381 174.002 175.328 0.092 0.000 1.482 112 H CA -0.835 55.189 56.048 -0.039 0.000 1.165 112 H CB 0.655 30.318 29.762 -0.165 0.000 1.866 112 H HN 0.511 nan 8.280 nan 0.000 0.599 113 Y N -0.241 120.070 120.300 0.019 0.000 2.655 113 Y HA 0.708 5.250 4.550 -0.015 0.000 0.336 113 Y C -1.924 173.910 175.900 -0.110 0.000 1.154 113 Y CA -1.500 56.507 58.100 -0.156 0.000 1.055 113 Y CB 1.112 39.434 38.460 -0.229 0.000 1.295 113 Y HN 0.602 nan 8.280 nan 0.000 0.465 114 L N 2.124 123.402 121.223 0.093 0.000 2.330 114 L HA 0.764 5.095 4.340 -0.015 0.000 0.271 114 L C -0.273 176.596 176.870 -0.001 0.000 1.013 114 L CA -1.032 53.802 54.840 -0.010 0.000 0.816 114 L CB 2.058 44.036 42.059 -0.136 0.000 1.287 114 L HN 0.801 nan 8.230 nan 0.000 0.435 115 S N 0.385 116.076 115.700 -0.014 0.000 2.538 115 S HA 0.678 5.139 4.470 -0.015 0.000 0.288 115 S C -0.883 173.676 174.600 -0.068 0.000 1.108 115 S CA -0.288 57.887 58.200 -0.042 0.000 0.971 115 S CB 1.828 65.073 63.200 0.076 0.000 1.041 115 S HN 0.606 nan 8.310 nan 0.000 0.483 116 T N 3.754 118.251 114.554 -0.095 0.000 2.893 116 T HA 0.540 4.881 4.350 -0.015 0.000 0.293 116 T C -1.407 173.275 174.700 -0.030 0.000 1.027 116 T CA -0.463 61.595 62.100 -0.070 0.000 0.988 116 T CB 1.696 70.484 68.868 -0.134 0.000 1.043 116 T HN 0.675 nan 8.240 nan 0.000 0.461 117 Q N 1.422 121.243 119.800 0.036 0.000 2.304 117 Q HA 0.610 4.941 4.340 -0.015 0.000 0.270 117 Q C -1.331 174.709 176.000 0.067 0.000 1.035 117 Q CA -0.596 55.243 55.803 0.060 0.000 0.781 117 Q CB 2.111 30.917 28.738 0.114 0.000 1.261 117 Q HN 0.558 nan 8.270 nan 0.000 0.444 118 S N 2.245 117.957 115.700 0.020 0.000 2.502 118 S HA 0.499 4.960 4.470 -0.015 0.000 0.304 118 S C -1.099 173.494 174.600 -0.012 0.000 1.097 118 S CA -0.765 57.431 58.200 -0.006 0.000 1.045 118 S CB 1.379 64.567 63.200 -0.020 0.000 1.019 118 S HN 0.304 nan 8.310 nan 0.000 0.481 119 K N 2.938 123.324 120.400 -0.024 0.000 2.413 119 K HA 0.496 4.807 4.320 -0.015 0.000 0.257 119 K C -1.785 174.772 176.600 -0.071 0.000 0.946 119 K CA -0.636 55.631 56.287 -0.033 0.000 0.823 119 K CB 1.061 33.563 32.500 0.003 0.000 1.109 119 K HN 0.440 nan 8.250 nan 0.000 0.427 120 L N 2.387 123.528 121.223 -0.136 0.000 2.317 120 L HA 0.449 4.780 4.340 -0.015 0.000 0.281 120 L C 0.058 176.867 176.870 -0.101 0.000 1.024 120 L CA 0.053 54.756 54.840 -0.228 0.000 0.810 120 L CB 1.755 43.452 42.059 -0.604 0.000 1.240 120 L HN 0.794 nan 8.230 nan 0.000 0.427 121 S N 1.314 117.054 115.700 0.067 0.000 2.705 121 S HA 0.766 5.227 4.470 -0.015 0.000 0.280 121 S C -1.250 173.450 174.600 0.167 0.000 1.174 121 S CA -1.143 57.168 58.200 0.185 0.000 0.823 121 S CB 1.972 65.216 63.200 0.074 0.000 1.162 121 S HN 0.265 nan 8.310 nan 0.000 0.487 122 K N 1.139 121.589 120.400 0.084 0.000 2.259 122 K HA 0.495 4.806 4.320 -0.015 0.000 0.249 122 K C -1.531 175.171 176.600 0.170 0.000 0.942 122 K CA -0.490 55.825 56.287 0.047 0.000 0.816 122 K CB 1.639 34.109 32.500 -0.050 0.000 1.155 122 K HN 0.817 nan 8.250 nan 0.000 0.428 123 D N 3.471 124.090 120.400 0.365 0.000 2.396 123 D HA 0.161 4.792 4.640 -0.015 0.000 0.225 123 D C -1.498 174.816 176.300 0.024 0.000 1.121 123 D CA -2.190 51.868 54.000 0.096 0.000 0.853 123 D CB 1.229 42.014 40.800 -0.025 0.000 1.043 123 D HN 0.080 nan 8.370 nan 0.000 0.500 124 P HA -0.097 nan 4.420 nan 0.000 0.223 124 P C 0.172 177.453 177.300 -0.032 0.000 1.144 124 P CA 0.618 63.718 63.100 -0.001 0.000 0.783 124 P CB 0.359 32.059 31.700 -0.000 0.000 0.771 125 N N 0.088 118.753 118.700 -0.058 0.000 2.279 125 N HA 0.057 4.788 4.740 -0.015 0.000 0.226 125 N C 0.021 175.463 175.510 -0.115 0.000 1.126 125 N CA 0.207 53.215 53.050 -0.070 0.000 0.846 125 N CB 0.255 38.708 38.487 -0.058 0.000 1.050 125 N HN 0.275 nan 8.380 nan 0.000 0.502 126 E N 0.426 120.517 120.200 -0.183 0.000 2.199 126 E HA 0.273 4.614 4.350 -0.015 0.000 0.265 126 E C 0.142 176.608 176.600 -0.223 0.000 0.882 126 E CA -0.403 55.822 56.400 -0.293 0.000 0.759 126 E CB 1.260 30.593 29.700 -0.612 0.000 1.148 126 E HN -0.188 nan 8.360 nan 0.000 0.412 127 K N 2.837 123.160 120.400 -0.127 0.000 2.354 127 K HA 0.246 4.557 4.320 -0.015 0.000 0.194 127 K C 0.152 176.752 176.600 0.000 0.000 1.038 127 K CA -0.036 56.224 56.287 -0.045 0.000 1.052 127 K CB 0.504 32.985 32.500 -0.031 0.000 0.861 127 K HN 0.374 nan 8.250 nan 0.000 0.535 128 R N 1.492 121.988 120.500 -0.007 0.000 2.560 128 R HA 0.051 4.382 4.340 -0.015 0.000 0.270 128 R C -0.157 176.274 176.300 0.218 0.000 1.074 128 R CA -0.540 55.606 56.100 0.077 0.000 1.140 128 R CB 0.363 30.703 30.300 0.068 0.000 1.073 128 R HN -0.070 nan 8.270 nan 0.000 0.527 129 D N 2.257 122.804 120.400 0.244 0.000 2.412 129 D HA -0.018 4.613 4.640 -0.015 0.000 0.257 129 D C -0.467 176.166 176.300 0.555 0.000 1.217 129 D CA 0.696 54.913 54.000 0.363 0.000 0.897 129 D CB 0.262 41.225 40.800 0.273 0.000 1.132 129 D HN 0.532 nan 8.370 nan 0.000 0.493 130 H N 1.540 120.721 119.070 0.184 0.000 2.960 130 H HA 0.557 5.103 4.556 -0.018 0.000 0.323 130 H C -1.536 173.259 175.328 -0.888 0.000 1.326 130 H CA -1.186 54.742 56.048 -0.200 0.000 1.124 130 H CB 1.058 30.754 29.762 -0.110 0.000 1.853 130 H HN 0.402 nan 8.280 nan 0.000 0.536 131 M N 2.170 121.180 119.600 -0.983 0.000 2.238 131 M HA 0.405 4.876 4.480 -0.015 0.000 0.278 131 M C -2.101 174.081 176.300 -0.196 0.000 1.040 131 M CA -0.712 54.132 55.300 -0.760 0.000 0.969 131 M CB 1.916 33.904 32.600 -1.021 0.000 1.694 131 M HN 0.359 nan 8.290 nan 0.000 0.472 132 V N 5.241 125.111 119.914 -0.073 0.000 2.432 132 V HA 0.521 4.632 4.120 -0.015 0.000 0.275 132 V C -0.727 175.360 176.094 -0.013 0.000 1.043 132 V CA -0.640 61.649 62.300 -0.019 0.000 0.925 132 V CB 1.423 33.252 31.823 0.010 0.000 0.985 132 V HN 0.760 nan 8.190 nan 0.000 0.466 133 L N 6.411 127.628 121.223 -0.010 0.000 2.362 133 L HA 0.742 5.073 4.340 -0.015 0.000 0.275 133 L C -1.063 175.769 176.870 -0.064 0.000 0.998 133 L CA -0.413 54.428 54.840 0.002 0.000 0.820 133 L CB 1.682 43.823 42.059 0.137 0.000 1.270 133 L HN 0.607 nan 8.230 nan 0.000 0.415 134 L N 4.383 125.554 121.223 -0.086 0.000 2.341 134 L HA 0.706 5.037 4.340 -0.015 0.000 0.278 134 L C -1.032 175.721 176.870 -0.195 0.000 1.005 134 L CA 0.108 54.848 54.840 -0.166 0.000 0.818 134 L CB 1.639 43.619 42.059 -0.131 0.000 1.259 134 L HN 0.822 nan 8.230 nan 0.000 0.418 135 E N 3.844 123.839 120.200 -0.341 0.000 2.290 135 E HA 0.483 4.824 4.350 -0.015 0.000 0.274 135 E C -1.963 174.369 176.600 -0.445 0.000 0.889 135 E CA -0.470 55.773 56.400 -0.263 0.000 0.760 135 E CB 1.263 30.887 29.700 -0.127 0.000 1.206 135 E HN 0.530 nan 8.360 nan 0.000 0.419 136 F N 3.046 122.988 119.950 -0.013 0.000 2.467 136 F HA 0.524 5.042 4.527 -0.015 0.000 0.336 136 F C -0.599 175.187 175.800 -0.023 0.000 1.123 136 F CA -0.816 57.182 58.000 -0.003 0.000 0.964 136 F CB 1.861 40.861 39.000 0.000 0.000 1.136 136 F HN 0.128 nan 8.300 nan 0.000 0.447 137 V N 2.100 122.107 119.914 0.155 0.000 2.638 137 V HA 0.659 4.770 4.120 -0.015 0.000 0.306 137 V C -0.583 175.528 176.094 0.029 0.000 1.052 137 V CA -0.642 61.685 62.300 0.045 0.000 0.885 137 V CB 2.067 33.877 31.823 -0.021 0.000 0.999 137 V HN 0.802 nan 8.190 nan 0.000 0.424 138 T N 2.869 117.408 114.554 -0.026 0.000 2.916 138 T HA 0.751 5.092 4.350 -0.015 0.000 0.298 138 T C -0.052 174.544 174.700 -0.174 0.000 1.031 138 T CA -0.374 61.676 62.100 -0.082 0.000 0.993 138 T CB 1.933 70.778 68.868 -0.039 0.000 1.045 138 T HN 0.996 nan 8.240 nan 0.000 0.454 139 A N 1.762 124.365 122.820 -0.362 0.000 2.322 139 A HA 0.944 5.255 4.320 -0.015 0.000 0.269 139 A C 0.317 177.652 177.584 -0.414 0.000 1.094 139 A CA -0.082 51.652 52.037 -0.505 0.000 0.807 139 A CB 0.227 18.542 19.000 -1.141 0.000 1.047 139 A HN 1.338 nan 8.150 nan 0.000 0.487 140 A N -0.430 122.055 122.820 -0.558 0.000 2.806 140 A HA 0.771 5.082 4.320 -0.015 0.000 0.310 140 A C 0.724 177.802 177.584 -0.843 0.000 1.169 140 A CA 0.063 51.752 52.037 -0.579 0.000 0.621 140 A CB -0.376 18.377 19.000 -0.412 0.000 1.412 140 A HN 2.630 nan 8.150 nan 0.000 0.576 141 G N -1.415 107.027 108.800 -0.598 0.000 2.175 141 G HA2 -0.118 3.833 3.960 -0.015 0.000 0.244 141 G HA3 -0.118 3.833 3.960 -0.015 0.000 0.244 141 G C -0.091 174.776 174.900 -0.056 0.000 0.982 141 G CA 0.404 45.326 45.100 -0.296 0.000 0.641 141 G HN 1.130 nan 8.290 nan 0.000 0.527 142 I N 2.262 122.815 120.570 -0.029 0.000 2.410 142 I HA 0.363 4.524 4.170 -0.015 0.000 0.286 142 I C 1.024 177.231 176.117 0.150 0.000 1.009 142 I CA -0.417 60.915 61.300 0.053 0.000 1.111 142 I CB 1.818 39.829 38.000 0.018 0.000 1.262 142 I HN 0.253 nan 8.210 nan 0.000 0.443 143 T N 3.766 118.373 114.554 0.089 0.000 2.766 143 T HA 0.662 5.003 4.350 -0.015 0.000 0.295 143 T C 0.147 174.837 174.700 -0.017 0.000 1.024 143 T CA -0.269 61.852 62.100 0.035 0.000 1.018 143 T CB 1.088 69.968 68.868 0.020 0.000 1.002 143 T HN 0.504 nan 8.240 nan 0.000 0.532 160 S N -0.457 115.207 115.700 -0.060 0.000 2.638 160 S HA 0.652 5.113 4.470 -0.015 0.000 0.302 160 S C 0.259 174.841 174.600 -0.031 0.000 1.096 160 S CA -0.346 57.824 58.200 -0.050 0.000 0.953 160 S CB 3.056 66.216 63.200 -0.067 0.000 1.107 160 S HN 0.172 nan 8.310 nan 0.000 0.503 161 K N 1.120 121.503 120.400 -0.028 0.000 1.991 161 K HA 0.007 4.318 4.320 -0.015 0.000 0.212 161 K C 2.164 178.755 176.600 -0.014 0.000 1.049 161 K CA 1.783 58.055 56.287 -0.026 0.000 0.932 161 K CB -1.017 31.465 32.500 -0.030 0.000 0.717 161 K HN 0.836 nan 8.250 nan 0.000 0.441 162 G N 0.535 109.338 108.800 0.005 0.000 2.498 162 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.219 162 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.219 162 G C 1.227 176.241 174.900 0.189 0.000 1.119 162 G CA 0.559 45.698 45.100 0.066 0.000 0.766 162 G HN 0.395 nan 8.290 nan 0.000 0.552 163 E N 0.553 120.819 120.200 0.110 0.000 2.110 163 E HA -0.137 4.204 4.350 -0.015 0.000 0.193 163 E C 2.126 178.827 176.600 0.169 0.000 0.988 163 E CA 0.858 57.341 56.400 0.138 0.000 0.804 163 E CB -0.072 29.636 29.700 0.013 0.000 0.745 163 E HN 0.612 nan 8.360 nan 0.000 0.458 164 E N 0.182 120.420 120.200 0.065 0.000 2.265 164 E HA -0.160 4.181 4.350 -0.015 0.000 0.196 164 E C 1.891 178.473 176.600 -0.029 0.000 0.996 164 E CA 0.548 56.957 56.400 0.015 0.000 0.832 164 E CB -0.030 29.654 29.700 -0.027 0.000 0.756 164 E HN 0.338 nan 8.360 nan 0.000 0.491 165 L N -0.491 120.680 121.223 -0.087 0.000 2.551 165 L HA -0.022 4.309 4.340 -0.015 0.000 0.228 165 L C 0.916 177.540 176.870 -0.410 0.000 1.153 165 L CA 0.509 55.124 54.840 -0.375 0.000 0.851 165 L CB 0.079 41.695 42.059 -0.738 0.000 0.959 165 L HN 0.095 nan 8.230 nan 0.000 0.451 166 F N -1.869 118.100 119.950 0.032 0.000 2.688 166 F HA 0.059 4.577 4.527 -0.015 0.000 0.310 166 F C 2.205 178.061 175.800 0.093 0.000 1.098 166 F CA 0.124 58.183 58.000 0.098 0.000 1.228 166 F CB -0.150 38.875 39.000 0.043 0.000 1.042 166 F HN -0.014 nan 8.300 nan 0.000 0.557 167 T N -2.383 112.269 114.554 0.164 0.000 2.962 167 T HA 0.167 4.508 4.350 -0.015 0.000 0.270 167 T C 1.229 175.994 174.700 0.109 0.000 1.088 167 T CA 0.952 63.119 62.100 0.111 0.000 1.127 167 T CB -0.274 68.629 68.868 0.058 0.000 0.883 167 T HN 0.207 nan 8.240 nan 0.000 0.493 168 G N 0.350 109.221 108.800 0.118 0.000 3.175 168 G HA2 0.554 4.505 3.960 -0.015 0.000 0.255 168 G HA3 0.554 4.505 3.960 -0.015 0.000 0.255 168 G C -1.039 173.956 174.900 0.159 0.000 1.352 168 G CA -0.832 44.340 45.100 0.121 0.000 1.037 168 G HN 0.199 nan 8.290 nan 0.000 0.556 169 V N 0.257 120.246 119.914 0.125 0.000 2.529 169 V HA 0.274 4.385 4.120 -0.015 0.000 0.292 169 V C 0.059 176.219 176.094 0.110 0.000 1.028 169 V CA -0.083 62.282 62.300 0.109 0.000 1.074 169 V CB 0.833 32.693 31.823 0.060 0.000 0.958 169 V HN 0.360 nan 8.190 nan 0.000 0.481 170 V N 8.008 128.009 119.914 0.144 0.000 2.495 170 V HA 0.399 4.510 4.120 -0.015 0.000 0.298 170 V C -2.274 173.861 176.094 0.067 0.000 1.031 170 V CA -1.979 60.430 62.300 0.181 0.000 0.871 170 V CB 2.084 34.152 31.823 0.408 0.000 0.988 170 V HN 0.745 nan 8.190 nan 0.000 0.432 171 P HA 0.405 nan 4.420 nan 0.000 0.275 171 P C -0.871 176.420 177.300 -0.014 0.000 1.228 171 P CA -0.030 63.066 63.100 -0.006 0.000 0.786 171 P CB 0.664 32.368 31.700 0.008 0.000 0.927 172 I N 2.543 123.072 120.570 -0.068 0.000 2.465 172 I HA 0.341 4.502 4.170 -0.015 0.000 0.291 172 I C -0.499 175.587 176.117 -0.052 0.000 1.014 172 I CA -0.872 60.395 61.300 -0.056 0.000 1.093 172 I CB 1.758 39.696 38.000 -0.104 0.000 1.267 172 I HN 0.095 nan 8.210 nan 0.000 0.431 173 L N 7.219 128.429 121.223 -0.021 0.000 2.322 173 L HA 0.625 4.956 4.340 -0.015 0.000 0.281 173 L C -0.727 176.169 176.870 0.042 0.000 1.014 173 L CA -0.462 54.377 54.840 -0.003 0.000 0.815 173 L CB 1.857 43.917 42.059 0.002 0.000 1.247 173 L HN 0.269 nan 8.230 nan 0.000 0.421 174 V N 3.351 123.315 119.914 0.085 0.000 2.487 174 V HA 0.541 4.652 4.120 -0.015 0.000 0.298 174 V C -0.770 175.432 176.094 0.179 0.000 1.028 174 V CA -0.645 61.763 62.300 0.178 0.000 0.860 174 V CB 1.787 33.839 31.823 0.382 0.000 0.991 174 V HN 0.671 nan 8.190 nan 0.000 0.427 175 E N 3.555 123.836 120.200 0.134 0.000 2.255 175 E HA 0.598 4.939 4.350 -0.015 0.000 0.256 175 E C -1.384 175.266 176.600 0.082 0.000 0.887 175 E CA -0.228 56.236 56.400 0.106 0.000 0.782 175 E CB 1.829 31.568 29.700 0.065 0.000 1.214 175 E HN 0.684 nan 8.360 nan 0.000 0.417 176 L N 3.427 124.701 121.223 0.084 0.000 2.333 176 L HA 0.586 4.917 4.340 -0.015 0.000 0.280 176 L C -1.285 175.553 176.870 -0.053 0.000 1.004 176 L CA -0.620 54.235 54.840 0.024 0.000 0.820 176 L CB 1.179 43.269 42.059 0.051 0.000 1.247 176 L HN 0.391 nan 8.230 nan 0.000 0.416 177 D N 4.307 124.632 120.400 -0.124 0.000 2.303 177 D HA 0.553 5.184 4.640 -0.015 0.000 0.236 177 D C -0.188 175.864 176.300 -0.413 0.000 1.068 177 D CA 0.022 53.881 54.000 -0.236 0.000 0.830 177 D CB 2.149 42.859 40.800 -0.151 0.000 1.109 177 D HN 0.717 nan 8.370 nan 0.000 0.496 178 G N 0.768 109.068 108.800 -0.832 0.000 2.481 178 G HA2 0.487 4.438 3.960 -0.015 0.000 0.315 178 G HA3 0.487 4.438 3.960 -0.015 0.000 0.315 178 G C -1.278 173.076 174.900 -0.909 0.000 1.231 178 G CA -0.463 43.930 45.100 -1.178 0.000 0.968 178 G HN 0.272 nan 8.290 nan 0.000 0.482 179 D N 0.391 120.514 120.400 -0.461 0.000 2.616 179 D HA 0.387 5.018 4.640 -0.015 0.000 0.238 179 D C -1.275 175.016 176.300 -0.014 0.000 1.354 179 D CA -0.251 53.643 54.000 -0.176 0.000 0.970 179 D CB 1.899 42.624 40.800 -0.124 0.000 1.369 179 D HN 0.184 nan 8.370 nan 0.000 0.585 180 V N 4.715 124.697 119.914 0.112 0.000 2.407 180 V HA 0.324 4.435 4.120 -0.015 0.000 0.291 180 V C 0.349 176.511 176.094 0.113 0.000 1.018 180 V CA -0.784 61.598 62.300 0.136 0.000 0.842 180 V CB 1.298 33.174 31.823 0.089 0.000 0.996 180 V HN 0.667 nan 8.190 nan 0.000 0.426 181 N N 4.061 122.828 118.700 0.111 0.000 2.693 181 N HA -0.233 4.498 4.740 -0.015 0.000 0.249 181 N C 1.224 176.618 175.510 -0.192 0.000 1.119 181 N CA 2.001 55.061 53.050 0.017 0.000 0.717 181 N CB -1.017 37.514 38.487 0.072 0.000 1.071 181 N HN 1.453 nan 8.380 nan 0.000 0.555 182 G N -2.148 106.574 108.800 -0.130 0.000 2.241 182 G HA2 -0.346 3.605 3.960 -0.015 0.000 0.244 182 G HA3 -0.346 3.605 3.960 -0.015 0.000 0.244 182 G C -0.129 174.670 174.900 -0.168 0.000 0.998 182 G CA 0.359 45.360 45.100 -0.165 0.000 0.621 182 G HN 0.721 nan 8.290 nan 0.000 0.519 183 H N 1.821 120.913 119.070 0.037 0.000 3.015 183 H HA 0.500 5.049 4.556 -0.011 0.000 0.268 183 H C 0.730 176.119 175.328 0.102 0.000 1.113 183 H CA 0.113 56.194 56.048 0.055 0.000 1.479 183 H CB 0.549 30.336 29.762 0.042 0.000 1.493 183 H HN 0.286 nan 8.280 nan 0.000 0.486 184 K N 3.109 123.599 120.400 0.151 0.000 2.126 184 K HA 0.405 4.716 4.320 -0.015 0.000 0.257 184 K C -0.697 176.007 176.600 0.173 0.000 1.007 184 K CA -0.458 55.857 56.287 0.046 0.000 0.928 184 K CB 0.827 33.311 32.500 -0.026 0.000 1.013 184 K HN 0.495 nan 8.250 nan 0.000 0.473 185 F N -2.897 117.022 119.950 -0.051 0.000 2.719 185 F HA 0.489 5.008 4.527 -0.012 0.000 0.309 185 F C -1.125 174.641 175.800 -0.057 0.000 1.138 185 F CA -1.036 56.925 58.000 -0.065 0.000 0.943 185 F CB 1.247 40.177 39.000 -0.117 0.000 1.304 185 F HN 0.228 nan 8.300 nan 0.000 0.445 186 S N 0.929 116.704 115.700 0.126 0.000 2.536 186 S HA 0.881 5.342 4.470 -0.015 0.000 0.298 186 S C -1.262 173.460 174.600 0.203 0.000 1.083 186 S CA -0.719 57.526 58.200 0.076 0.000 0.995 186 S CB 2.156 65.379 63.200 0.039 0.000 1.058 186 S HN 0.616 nan 8.310 nan 0.000 0.488 187 V N 1.696 121.727 119.914 0.194 0.000 2.735 187 V HA 0.711 4.822 4.120 -0.015 0.000 0.310 187 V C -0.321 175.929 176.094 0.259 0.000 1.061 187 V CA -0.615 61.848 62.300 0.272 0.000 0.913 187 V CB 2.105 34.111 31.823 0.306 0.000 1.005 187 V HN 0.763 nan 8.190 nan 0.000 0.428 188 S N 1.533 117.417 115.700 0.308 0.000 2.532 188 S HA 0.861 5.322 4.470 -0.015 0.000 0.299 188 S C -0.174 174.598 174.600 0.286 0.000 1.105 188 S CA -0.166 58.181 58.200 0.246 0.000 1.018 188 S CB 1.575 64.867 63.200 0.154 0.000 1.021 188 S HN 1.225 nan 8.310 nan 0.000 0.483 189 G N 2.469 111.396 108.800 0.212 0.000 2.638 189 G HA2 0.685 4.636 3.960 -0.015 0.000 0.302 189 G HA3 0.685 4.636 3.960 -0.015 0.000 0.302 189 G C -1.626 173.180 174.900 -0.157 0.000 1.365 189 G CA -0.815 44.242 45.100 -0.071 0.000 0.987 189 G HN 0.705 nan 8.290 nan 0.000 0.495 190 E N 0.420 120.457 120.200 -0.271 0.000 2.367 190 E HA 0.855 5.196 4.350 -0.015 0.000 0.273 190 E C 0.065 176.514 176.600 -0.253 0.000 0.903 190 E CA -0.837 55.447 56.400 -0.192 0.000 0.764 190 E CB 2.518 32.149 29.700 -0.115 0.000 1.252 190 E HN 1.183 nan 8.360 nan 0.000 0.446 191 G N 1.083 109.764 108.800 -0.197 0.000 2.452 191 G HA2 0.294 4.245 3.960 -0.015 0.000 0.224 191 G HA3 0.294 4.245 3.960 -0.015 0.000 0.224 191 G C -1.526 173.266 174.900 -0.180 0.000 1.208 191 G CA -0.733 44.248 45.100 -0.199 0.000 0.946 191 G HN 0.539 nan 8.290 nan 0.000 0.481 192 E N -1.160 118.912 120.200 -0.213 0.000 2.356 192 E HA 0.561 4.902 4.350 -0.015 0.000 0.275 192 E C -0.792 175.589 176.600 -0.365 0.000 0.904 192 E CA -0.856 55.409 56.400 -0.226 0.000 0.757 192 E CB 2.621 32.237 29.700 -0.138 0.000 1.232 192 E HN 0.814 nan 8.360 nan 0.000 0.442 193 G N 0.914 109.403 108.800 -0.520 0.000 2.530 193 G HA2 0.400 4.351 3.960 -0.015 0.000 0.316 193 G HA3 0.400 4.351 3.960 -0.015 0.000 0.316 193 G C -1.252 173.517 174.900 -0.218 0.000 1.298 193 G CA -0.313 44.290 45.100 -0.830 0.000 0.948 193 G HN 0.342 nan 8.290 nan 0.000 0.486 194 D N 1.913 122.309 120.400 -0.008 0.000 2.432 194 D HA 0.454 5.085 4.640 -0.015 0.000 0.265 194 D C 1.297 177.773 176.300 0.295 0.000 1.160 194 D CA -0.130 53.993 54.000 0.204 0.000 0.911 194 D CB 1.235 42.158 40.800 0.205 0.000 1.052 194 D HN 0.347 nan 8.370 nan 0.000 0.508 195 A N 2.024 125.099 122.820 0.425 0.000 1.940 195 A HA -0.181 4.130 4.320 -0.015 0.000 0.219 195 A C 2.059 179.724 177.584 0.136 0.000 1.176 195 A CA 1.791 54.026 52.037 0.330 0.000 0.631 195 A CB -0.486 18.711 19.000 0.328 0.000 0.814 195 A HN 0.516 nan 8.150 nan 0.000 0.446 196 T N -1.434 113.145 114.554 0.040 0.000 2.778 196 T HA -0.186 4.155 4.350 -0.015 0.000 0.269 196 T C 0.986 175.383 174.700 -0.505 0.000 1.050 196 T CA 1.916 63.861 62.100 -0.260 0.000 1.137 196 T CB -0.404 68.232 68.868 -0.388 0.000 0.860 196 T HN 0.694 nan 8.240 nan 0.000 0.468 197 Y N -0.355 120.037 120.300 0.154 0.000 2.584 197 Y HA 0.439 4.980 4.550 -0.015 0.000 0.254 197 Y C 1.625 177.668 175.900 0.239 0.000 1.177 197 Y CA -0.610 57.597 58.100 0.178 0.000 1.216 197 Y CB 0.192 38.774 38.460 0.204 0.000 1.172 197 Y HN 0.203 nan 8.280 nan 0.000 0.529 198 G N 1.848 110.804 108.800 0.258 0.000 2.379 198 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.297 198 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.297 198 G C 0.156 175.170 174.900 0.191 0.000 1.004 198 G CA 0.493 45.727 45.100 0.222 0.000 0.921 198 G HN 0.387 nan 8.290 nan 0.000 0.511 199 K N -0.240 120.248 120.400 0.146 0.000 2.211 199 K HA 0.668 4.979 4.320 -0.015 0.000 0.275 199 K C 0.138 176.616 176.600 -0.204 0.000 1.024 199 K CA -0.794 55.411 56.287 -0.135 0.000 0.887 199 K CB 0.478 32.965 32.500 -0.021 0.000 1.084 199 K HN 0.191 nan 8.250 nan 0.000 0.463 200 L N 3.318 124.354 121.223 -0.312 0.000 2.346 200 L HA 0.479 4.810 4.340 -0.015 0.000 0.276 200 L C -0.516 176.188 176.870 -0.276 0.000 1.006 200 L CA -0.825 53.847 54.840 -0.279 0.000 0.817 200 L CB 2.222 44.163 42.059 -0.197 0.000 1.272 200 L HN 0.753 nan 8.230 nan 0.000 0.421 201 T N 1.445 115.853 114.554 -0.242 0.000 2.937 201 T HA 0.792 5.133 4.350 -0.015 0.000 0.297 201 T C -0.722 173.848 174.700 -0.216 0.000 0.991 201 T CA -0.656 61.321 62.100 -0.204 0.000 0.990 201 T CB 1.381 70.146 68.868 -0.172 0.000 0.991 201 T HN 0.315 nan 8.240 nan 0.000 0.440 202 L N 1.509 122.594 121.223 -0.229 0.000 2.465 202 L HA 0.665 4.996 4.340 -0.015 0.000 0.257 202 L C -0.607 176.025 176.870 -0.396 0.000 0.988 202 L CA -0.981 53.634 54.840 -0.375 0.000 0.827 202 L CB 2.818 44.552 42.059 -0.541 0.000 1.397 202 L HN 0.524 nan 8.230 nan 0.000 0.410 203 K N 1.583 121.699 120.400 -0.473 0.000 2.345 203 K HA 0.635 4.946 4.320 -0.015 0.000 0.255 203 K C -1.820 174.498 176.600 -0.470 0.000 0.934 203 K CA -0.460 55.627 56.287 -0.333 0.000 0.801 203 K CB 1.382 33.779 32.500 -0.172 0.000 1.137 203 K HN 0.347 nan 8.250 nan 0.000 0.424 204 F N 4.270 124.177 119.950 -0.071 0.000 2.469 204 F HA 0.468 4.985 4.527 -0.016 0.000 0.332 204 F C 0.232 176.055 175.800 0.039 0.000 1.103 204 F CA -1.044 56.954 58.000 -0.003 0.000 0.979 204 F CB 1.305 40.315 39.000 0.017 0.000 1.137 204 F HN 0.139 nan 8.300 nan 0.000 0.463 205 I N 2.303 123.096 120.570 0.372 0.000 2.474 205 I HA 0.166 4.327 4.170 -0.015 0.000 0.294 205 I C -0.475 175.924 176.117 0.470 0.000 1.005 205 I CA -0.849 60.668 61.300 0.361 0.000 1.113 205 I CB 1.570 39.687 38.000 0.195 0.000 1.289 205 I HN 0.584 nan 8.210 nan 0.000 0.436 206 C N 6.128 125.730 119.300 0.504 0.000 2.322 206 C HA 0.262 4.713 4.460 -0.015 0.000 0.343 206 C C 1.771 176.881 174.990 0.200 0.000 1.190 206 C CA -0.184 59.019 59.018 0.307 0.000 1.704 206 C CB -1.035 26.807 27.740 0.170 0.000 2.293 206 C HN 0.954 nan 8.230 nan 0.000 0.523 207 T N 0.576 115.232 114.554 0.169 0.000 3.129 207 T HA -0.032 4.309 4.350 -0.015 0.000 0.251 207 T C 1.118 175.871 174.700 0.089 0.000 1.117 207 T CA 1.049 63.220 62.100 0.118 0.000 1.034 207 T CB -0.389 68.541 68.868 0.103 0.000 0.968 207 T HN 0.823 nan 8.240 nan 0.000 0.526 208 T N -2.357 112.254 114.554 0.095 0.000 3.092 208 T HA 0.631 4.972 4.350 -0.015 0.000 0.258 208 T C 1.397 176.132 174.700 0.057 0.000 1.031 208 T CA 0.113 62.258 62.100 0.075 0.000 0.925 208 T CB 0.241 69.165 68.868 0.094 0.000 1.036 208 T HN 0.727 nan 8.240 nan 0.000 0.544 209 G N 2.153 110.988 108.800 0.058 0.000 3.050 209 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.234 209 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.234 209 G C -0.507 174.407 174.900 0.024 0.000 1.521 209 G CA -0.272 44.851 45.100 0.038 0.000 1.090 209 G HN 0.752 nan 8.290 nan 0.000 0.556 210 K N 0.753 121.143 120.400 -0.017 0.000 2.201 210 K HA 0.705 5.016 4.320 -0.015 0.000 0.278 210 K C -0.203 176.312 176.600 -0.140 0.000 1.027 210 K CA -0.634 55.610 56.287 -0.070 0.000 0.909 210 K CB 1.269 33.714 32.500 -0.091 0.000 1.062 210 K HN 0.644 nan 8.250 nan 0.000 0.465 211 L N 7.425 128.497 121.223 -0.252 0.000 2.360 211 L HA 0.315 4.646 4.340 -0.015 0.000 0.276 211 L C -1.793 174.845 176.870 -0.386 0.000 1.121 211 L CA -1.405 53.141 54.840 -0.490 0.000 0.845 211 L CB 1.003 42.544 42.059 -0.864 0.000 1.143 211 L HN 0.748 nan 8.230 nan 0.000 0.452 212 P HA 0.018 nan 4.420 nan 0.000 0.249 212 P C -0.431 176.611 177.300 -0.430 0.000 1.229 212 P CA 0.418 63.335 63.100 -0.304 0.000 0.788 212 P CB 0.103 31.628 31.700 -0.293 0.000 1.072 213 V N -4.825 114.749 119.914 -0.567 0.000 3.040 213 V HA 0.720 4.831 4.120 -0.015 0.000 0.312 213 V C -3.199 172.611 176.094 -0.473 0.000 1.115 213 V CA -3.361 58.562 62.300 -0.628 0.000 0.998 213 V CB 1.572 33.050 31.823 -0.575 0.000 1.042 213 V HN -0.338 nan 8.190 nan 0.000 0.433 214 P HA 0.228 nan 4.420 nan 0.000 0.271 214 P C -0.074 177.167 177.300 -0.098 0.000 1.216 214 P CA 0.149 63.172 63.100 -0.128 0.000 0.771 214 P CB 0.434 32.076 31.700 -0.096 0.000 0.864 215 W N 4.101 125.407 121.300 0.010 0.000 2.321 215 W HA -0.160 4.488 4.660 -0.020 0.000 0.306 215 W C -0.633 175.879 176.519 -0.012 0.000 1.217 215 W CA 1.449 58.806 57.345 0.020 0.000 1.257 215 W CB -2.415 27.155 29.460 0.183 0.000 1.145 215 W HN 0.540 nan 8.180 nan 0.000 0.509 216 P HA -0.218 nan 4.420 nan 0.000 0.217 216 P C 1.604 178.971 177.300 0.112 0.000 1.148 216 P CA 2.841 66.005 63.100 0.107 0.000 0.828 216 P CB -0.606 31.125 31.700 0.050 0.000 0.783 217 T N -3.917 110.623 114.554 -0.022 0.000 3.113 217 T HA -0.013 4.328 4.350 -0.015 0.000 0.263 217 T C 1.476 176.405 174.700 0.382 0.000 1.143 217 T CA 0.777 62.975 62.100 0.162 0.000 1.090 217 T CB -0.891 68.023 68.868 0.078 0.000 0.922 217 T HN 0.069 nan 8.240 nan 0.000 0.521 218 L N -0.021 121.331 121.223 0.214 0.000 2.556 218 L HA 0.224 4.555 4.340 -0.015 0.000 0.226 218 L C 2.570 179.513 176.870 0.122 0.000 1.089 218 L CA -0.027 54.902 54.840 0.148 0.000 0.864 218 L CB -0.060 42.015 42.059 0.027 0.000 1.067 218 L HN 0.117 nan 8.230 nan 0.000 0.477 219 V N 0.648 120.647 119.914 0.142 0.000 2.250 219 V HA -0.358 3.753 4.120 -0.015 0.000 0.250 219 V C 2.782 178.942 176.094 0.110 0.000 1.060 219 V CA 2.795 65.147 62.300 0.088 0.000 1.030 219 V CB -1.133 30.758 31.823 0.113 0.000 0.643 219 V HN 0.678 nan 8.190 nan 0.000 0.445 220 T N -3.501 111.170 114.554 0.195 0.000 2.962 220 T HA -0.158 4.183 4.350 -0.015 0.000 0.270 220 T C 1.676 176.510 174.700 0.222 0.000 1.088 220 T CA 1.820 64.047 62.100 0.211 0.000 1.127 220 T CB -0.441 68.614 68.868 0.311 0.000 0.883 220 T HN 0.481 nan 8.240 nan 0.000 0.493 221 T N 1.770 116.450 114.554 0.210 0.000 2.852 221 T HA 0.318 4.659 4.350 -0.015 0.000 0.256 221 T C 0.972 175.740 174.700 0.113 0.000 1.038 221 T CA 0.232 62.435 62.100 0.171 0.000 1.141 221 T CB -0.301 68.655 68.868 0.147 0.000 0.869 221 T HN 0.297 nan 8.240 nan 0.000 0.439 227 Q N 0.426 120.162 119.800 -0.106 0.000 2.488 227 Q HA -0.033 4.298 4.340 -0.015 0.000 0.211 227 Q C 2.059 177.729 176.000 -0.550 0.000 0.967 227 Q CA 1.556 57.057 55.803 -0.504 0.000 0.926 227 Q CB 0.124 28.204 28.738 -1.096 0.000 0.992 227 Q HN 1.122 nan 8.270 nan 0.000 0.506 228 C N -1.329 117.810 119.300 -0.268 0.000 2.466 228 C HA 0.026 4.477 4.460 -0.015 0.000 0.283 228 C C 1.425 175.990 174.990 -0.707 0.000 1.472 228 C CA -0.331 58.455 59.018 -0.387 0.000 1.765 228 C CB -1.374 26.159 27.740 -0.346 0.000 1.724 228 C HN 0.225 nan 8.230 nan 0.000 0.560 229 F N 1.973 121.835 119.950 -0.146 0.000 2.660 229 F HA 0.260 4.778 4.527 -0.015 0.000 0.302 229 F C 1.383 177.166 175.800 -0.029 0.000 1.103 229 F CA -0.177 57.795 58.000 -0.047 0.000 1.340 229 F CB -0.417 38.611 39.000 0.047 0.000 1.048 229 F HN 0.042 nan 8.300 nan 0.000 0.551 230 S N 0.839 116.579 115.700 0.066 0.000 2.564 230 S HA 0.144 4.605 4.470 -0.015 0.000 0.278 230 S C 0.534 175.210 174.600 0.126 0.000 1.333 230 S CA -0.634 57.609 58.200 0.073 0.000 1.048 230 S CB 0.703 63.927 63.200 0.040 0.000 0.900 230 S HN 0.265 nan 8.310 nan 0.000 0.505 231 R N 2.334 122.879 120.500 0.076 0.000 2.248 231 R HA 0.133 4.464 4.340 -0.015 0.000 0.337 231 R C -1.414 174.882 176.300 -0.006 0.000 1.085 231 R CA -0.181 55.956 56.100 0.062 0.000 0.934 231 R CB -0.045 30.283 30.300 0.045 0.000 1.034 231 R HN 0.562 nan 8.270 nan 0.000 0.465 232 Y N 6.361 126.625 120.300 -0.059 0.000 2.393 232 Y HA 0.225 4.766 4.550 -0.015 0.000 0.338 232 Y C -1.685 174.145 175.900 -0.116 0.000 1.029 232 Y CA -2.084 55.956 58.100 -0.100 0.000 1.239 232 Y CB 0.855 39.250 38.460 -0.107 0.000 1.170 232 Y HN 0.574 nan 8.280 nan 0.000 0.515 233 P HA -0.000 nan 4.420 nan 0.000 0.270 233 P C 0.234 177.496 177.300 -0.064 0.000 1.223 233 P CA -0.050 63.009 63.100 -0.069 0.000 0.785 233 P CB 0.910 32.544 31.700 -0.110 0.000 0.923 234 D N 0.057 120.470 120.400 0.022 0.000 2.190 234 D HA -0.206 4.425 4.640 -0.015 0.000 0.200 234 D C 1.532 177.861 176.300 0.048 0.000 0.992 234 D CA 1.549 55.572 54.000 0.037 0.000 0.854 234 D CB -0.585 40.251 40.800 0.059 0.000 0.936 234 D HN 0.620 nan 8.370 nan 0.000 0.462 235 H N -0.937 118.139 119.070 0.010 0.000 2.555 235 H HA 0.152 4.699 4.556 -0.015 0.000 0.269 235 H C 1.132 176.480 175.328 0.034 0.000 0.988 235 H CA 0.347 56.403 56.048 0.013 0.000 1.178 235 H CB -0.243 29.528 29.762 0.015 0.000 1.373 235 H HN 0.188 nan 8.280 nan 0.000 0.588 236 M N 0.434 119.878 119.600 -0.261 0.000 2.416 236 M HA 0.155 4.626 4.480 -0.015 0.000 0.337 236 M C 0.990 177.271 176.300 -0.031 0.000 1.074 236 M CA -0.282 54.960 55.300 -0.097 0.000 0.968 236 M CB 0.805 33.295 32.600 -0.184 0.000 1.472 236 M HN -0.118 nan 8.290 nan 0.000 0.539 237 K N 1.271 121.615 120.400 -0.093 0.000 2.152 237 K HA -0.141 4.170 4.320 -0.015 0.000 0.206 237 K C 1.932 178.386 176.600 -0.244 0.000 1.048 237 K CA 1.162 57.368 56.287 -0.134 0.000 0.933 237 K CB -0.315 32.126 32.500 -0.098 0.000 0.721 237 K HN 0.512 nan 8.250 nan 0.000 0.447 238 Q N 0.389 119.995 119.800 -0.324 0.000 2.515 238 Q HA -0.123 4.208 4.340 -0.015 0.000 0.212 238 Q C 0.275 176.003 176.000 -0.454 0.000 0.970 238 Q CA 1.222 56.793 55.803 -0.388 0.000 0.941 238 Q CB -0.099 28.411 28.738 -0.380 0.000 0.998 238 Q HN 0.420 nan 8.270 nan 0.000 0.518 239 H N 0.032 118.998 119.070 -0.173 0.000 2.594 239 H HA 0.203 4.750 4.556 -0.015 0.000 0.279 239 H C -0.476 174.663 175.328 -0.315 0.000 1.042 239 H CA -0.264 55.688 56.048 -0.160 0.000 1.177 239 H CB 0.578 30.242 29.762 -0.164 0.000 1.524 239 H HN 0.232 nan 8.280 nan 0.000 0.537 240 D N 1.082 121.158 120.400 -0.540 0.000 2.517 240 D HA -0.057 4.574 4.640 -0.015 0.000 0.220 240 D C 1.107 177.210 176.300 -0.329 0.000 1.158 240 D CA -0.438 53.080 54.000 -0.803 0.000 0.992 240 D CB -0.412 39.792 40.800 -0.993 0.000 1.058 240 D HN 0.086 nan 8.370 nan 0.000 0.516 241 F N 3.420 123.150 119.950 -0.367 0.000 2.095 241 F HA -0.196 4.322 4.527 -0.015 0.000 0.298 241 F C 1.242 176.860 175.800 -0.304 0.000 1.104 241 F CA 1.457 59.234 58.000 -0.372 0.000 1.232 241 F CB -0.309 38.380 39.000 -0.520 0.000 0.987 241 F HN 0.197 nan 8.300 nan 0.000 0.475 242 F N 1.217 121.001 119.950 -0.276 0.000 2.043 242 F HA -0.222 4.296 4.527 -0.014 0.000 0.297 242 F C 2.437 178.087 175.800 -0.250 0.000 1.121 242 F CA 2.137 59.967 58.000 -0.283 0.000 1.199 242 F CB -1.189 37.772 39.000 -0.065 0.000 0.968 242 F HN -0.120 nan 8.300 nan 0.000 0.478 243 K N 0.098 120.414 120.400 -0.140 0.000 2.211 243 K HA -0.105 4.206 4.320 -0.015 0.000 0.203 243 K C 2.187 178.742 176.600 -0.076 0.000 1.050 243 K CA 1.411 57.580 56.287 -0.196 0.000 0.945 243 K CB -0.389 31.895 32.500 -0.361 0.000 0.732 243 K HN 0.340 nan 8.250 nan 0.000 0.451 244 S N 0.565 116.151 115.700 -0.191 0.000 2.481 244 S HA 0.000 4.461 4.470 -0.015 0.000 0.231 244 S C 2.085 176.591 174.600 -0.156 0.000 0.996 244 S CA 0.665 58.772 58.200 -0.156 0.000 0.942 244 S CB 0.018 63.115 63.200 -0.171 0.000 0.768 244 S HN 0.252 nan 8.310 nan 0.000 0.520 245 A N 1.303 123.972 122.820 -0.252 0.000 2.119 245 A HA 0.335 4.646 4.320 -0.015 0.000 0.217 245 A C 1.133 178.725 177.584 0.014 0.000 1.153 245 A CA 0.435 52.375 52.037 -0.162 0.000 0.692 245 A CB -0.376 18.494 19.000 -0.217 0.000 0.799 245 A HN 0.503 nan 8.150 nan 0.000 0.458 246 M N -0.326 119.324 119.600 0.083 0.000 2.291 246 M HA 0.226 4.697 4.480 -0.015 0.000 0.324 246 M C -1.555 174.796 176.300 0.085 0.000 1.148 246 M CA -2.483 52.923 55.300 0.177 0.000 1.104 246 M CB 0.082 32.933 32.600 0.418 0.000 1.483 246 M HN -0.044 nan 8.290 nan 0.000 0.467 247 P HA -0.066 nan 4.420 nan 0.000 0.222 247 P C 0.503 177.889 177.300 0.143 0.000 1.153 247 P CA 1.287 64.466 63.100 0.132 0.000 0.798 247 P CB 0.163 31.847 31.700 -0.026 0.000 0.796 248 E N 0.187 120.431 120.200 0.074 0.000 2.153 248 E HA 0.114 4.455 4.350 -0.015 0.000 0.194 248 E C 1.441 178.066 176.600 0.042 0.000 0.988 248 E CA 1.085 57.519 56.400 0.056 0.000 0.811 248 E CB -0.834 28.891 29.700 0.043 0.000 0.746 248 E HN 0.351 nan 8.360 nan 0.000 0.466 249 G N -0.272 108.551 108.800 0.038 0.000 2.587 249 G HA2 -0.132 3.819 3.960 -0.015 0.000 0.212 249 G HA3 -0.132 3.819 3.960 -0.015 0.000 0.212 249 G C -0.898 174.024 174.900 0.037 0.000 1.327 249 G CA -0.417 44.651 45.100 -0.052 0.000 0.898 249 G HN 0.332 nan 8.290 nan 0.000 0.551 250 Y N -2.460 117.902 120.300 0.102 0.000 2.625 250 Y HA 0.810 5.351 4.550 -0.015 0.000 0.338 250 Y C -0.261 175.734 175.900 0.158 0.000 1.123 250 Y CA -2.122 56.072 58.100 0.158 0.000 1.046 250 Y CB 0.913 39.527 38.460 0.256 0.000 1.299 250 Y HN 0.662 nan 8.280 nan 0.000 0.464 251 I N 2.577 123.394 120.570 0.412 0.000 2.365 251 I HA 0.304 4.465 4.170 -0.015 0.000 0.291 251 I C -0.405 175.955 176.117 0.405 0.000 1.004 251 I CA -0.298 61.186 61.300 0.305 0.000 1.311 251 I CB 1.266 39.384 38.000 0.197 0.000 1.401 251 I HN 0.826 nan 8.210 nan 0.000 0.491 252 Q N 5.985 126.003 119.800 0.363 0.000 2.341 252 Q HA 0.423 4.754 4.340 -0.015 0.000 0.268 252 Q C -1.243 174.889 176.000 0.220 0.000 1.013 252 Q CA -0.522 55.481 55.803 0.333 0.000 0.798 252 Q CB 1.568 30.565 28.738 0.432 0.000 1.253 252 Q HN 0.603 nan 8.270 nan 0.000 0.457 253 E N 3.379 123.687 120.200 0.180 0.000 2.199 253 E HA 0.542 4.883 4.350 -0.015 0.000 0.269 253 E C -0.981 175.703 176.600 0.140 0.000 0.899 253 E CA -0.767 55.716 56.400 0.139 0.000 0.772 253 E CB 2.025 31.790 29.700 0.108 0.000 1.155 253 E HN 0.429 nan 8.360 nan 0.000 0.408 254 R N 1.062 121.636 120.500 0.123 0.000 2.808 254 R HA 0.530 4.861 4.340 -0.015 0.000 0.272 254 R C -0.964 175.364 176.300 0.046 0.000 0.995 254 R CA -0.815 55.350 56.100 0.110 0.000 0.917 254 R CB 2.451 32.833 30.300 0.137 0.000 1.217 254 R HN 0.412 nan 8.270 nan 0.000 0.471 255 T N 2.242 116.795 114.554 -0.001 0.000 2.856 255 T HA 0.562 4.903 4.350 -0.015 0.000 0.283 255 T C -0.140 174.380 174.700 -0.299 0.000 1.008 255 T CA -0.510 61.477 62.100 -0.189 0.000 0.997 255 T CB 1.145 69.819 68.868 -0.322 0.000 0.992 255 T HN 0.307 nan 8.240 nan 0.000 0.454 256 I N 2.945 123.250 120.570 -0.442 0.000 2.439 256 I HA 0.388 4.549 4.170 -0.015 0.000 0.285 256 I C -1.120 174.622 176.117 -0.625 0.000 1.021 256 I CA -0.704 60.236 61.300 -0.600 0.000 1.091 256 I CB 1.339 38.979 38.000 -0.600 0.000 1.242 256 I HN 0.568 nan 8.210 nan 0.000 0.439 257 F N 5.967 125.755 119.950 -0.269 0.000 2.334 257 F HA 0.415 4.933 4.527 -0.015 0.000 0.367 257 F C -0.033 175.635 175.800 -0.220 0.000 1.115 257 F CA -0.565 57.373 58.000 -0.104 0.000 1.116 257 F CB 0.635 39.706 39.000 0.118 0.000 1.230 257 F HN 0.244 nan 8.300 nan 0.000 0.484 258 F N 3.340 123.308 119.950 0.031 0.000 2.472 258 F HA 0.175 4.695 4.527 -0.012 0.000 0.364 258 F C 0.888 176.724 175.800 0.061 0.000 1.090 258 F CA -0.496 57.507 58.000 0.005 0.000 1.188 258 F CB 0.501 39.488 39.000 -0.021 0.000 1.105 258 F HN 0.308 nan 8.300 nan 0.000 0.536 259 K N 3.729 124.254 120.400 0.207 0.000 2.448 259 K HA -0.065 4.246 4.320 -0.015 0.000 0.278 259 K C 0.022 176.708 176.600 0.143 0.000 1.009 259 K CA 0.198 56.612 56.287 0.212 0.000 0.995 259 K CB 0.251 32.870 32.500 0.198 0.000 0.917 259 K HN 0.696 nan 8.250 nan 0.000 0.481 260 D N 2.178 122.637 120.400 0.097 0.000 2.708 260 D HA -0.227 4.404 4.640 -0.015 0.000 0.236 260 D C -0.314 176.005 176.300 0.033 0.000 1.146 260 D CA 1.281 55.312 54.000 0.051 0.000 0.662 260 D CB -0.467 40.362 40.800 0.049 0.000 1.059 260 D HN 0.652 nan 8.370 nan 0.000 0.428 261 D N -2.207 118.198 120.400 0.009 0.000 3.145 261 D HA 0.470 5.101 4.640 -0.015 0.000 0.345 261 D C 0.491 176.604 176.300 -0.313 0.000 1.391 261 D CA 0.175 54.121 54.000 -0.089 0.000 0.930 261 D CB 0.475 41.278 40.800 0.005 0.000 1.451 261 D HN 0.037 nan 8.370 nan 0.000 0.555 262 G N -0.680 107.541 108.800 -0.965 0.000 2.588 262 G HA2 0.501 4.452 3.960 -0.015 0.000 0.278 262 G HA3 0.501 4.452 3.960 -0.015 0.000 0.278 262 G C -0.426 173.914 174.900 -0.934 0.000 1.307 262 G CA -0.264 43.899 45.100 -1.561 0.000 1.016 262 G HN 0.640 nan 8.290 nan 0.000 0.503 263 N N -2.557 115.836 118.700 -0.511 0.000 2.229 263 N HA 0.501 5.232 4.740 -0.015 0.000 0.298 263 N C -1.766 173.888 175.510 0.239 0.000 1.114 263 N CA -0.846 52.145 53.050 -0.098 0.000 0.776 263 N CB 1.687 40.027 38.487 -0.245 0.000 1.501 263 N HN 0.338 nan 8.380 nan 0.000 0.474 264 Y N 0.185 120.619 120.300 0.224 0.000 2.361 264 Y HA 0.512 5.052 4.550 -0.016 0.000 0.332 264 Y C 0.086 175.981 175.900 -0.009 0.000 1.101 264 Y CA -0.975 57.230 58.100 0.174 0.000 1.137 264 Y CB 1.503 40.095 38.460 0.220 0.000 1.207 264 Y HN 0.450 nan 8.280 nan 0.000 0.463 265 K N 1.108 121.617 120.400 0.183 0.000 2.324 265 K HA 0.682 4.993 4.320 -0.015 0.000 0.253 265 K C -0.805 175.840 176.600 0.074 0.000 0.932 265 K CA -0.781 55.549 56.287 0.073 0.000 0.799 265 K CB 1.964 34.487 32.500 0.039 0.000 1.154 265 K HN 0.750 nan 8.250 nan 0.000 0.425 266 T N -0.489 114.106 114.554 0.069 0.000 2.912 266 T HA 0.508 4.849 4.350 -0.015 0.000 0.299 266 T C -0.949 173.795 174.700 0.072 0.000 1.052 266 T CA -1.006 61.133 62.100 0.065 0.000 0.996 266 T CB 1.603 70.525 68.868 0.091 0.000 1.070 266 T HN 0.544 nan 8.240 nan 0.000 0.465 267 R N 1.475 122.011 120.500 0.060 0.000 2.513 267 R HA 0.759 5.090 4.340 -0.015 0.000 0.301 267 R C -1.329 175.017 176.300 0.077 0.000 0.968 267 R CA -0.612 55.532 56.100 0.074 0.000 0.872 267 R CB 1.575 31.910 30.300 0.057 0.000 1.177 267 R HN 1.015 nan 8.270 nan 0.000 0.444 268 A N 3.449 126.334 122.820 0.108 0.000 2.435 268 A HA 0.455 4.766 4.320 -0.015 0.000 0.304 268 A C -1.198 176.449 177.584 0.104 0.000 1.064 268 A CA -0.704 51.396 52.037 0.104 0.000 0.727 268 A CB 1.742 20.819 19.000 0.129 0.000 1.284 268 A HN 0.760 nan 8.150 nan 0.000 0.415 269 E N 0.882 121.117 120.200 0.060 0.000 2.133 269 E HA 0.509 4.850 4.350 -0.015 0.000 0.274 269 E C -1.346 175.229 176.600 -0.041 0.000 0.930 269 E CA -0.485 55.929 56.400 0.023 0.000 0.770 269 E CB 1.865 31.575 29.700 0.017 0.000 1.104 269 E HN 0.390 nan 8.360 nan 0.000 0.403 270 V N 5.129 124.942 119.914 -0.168 0.000 2.350 270 V HA 0.419 4.530 4.120 -0.015 0.000 0.285 270 V C -0.287 175.600 176.094 -0.346 0.000 1.014 270 V CA -0.627 61.487 62.300 -0.311 0.000 0.831 270 V CB 0.893 32.389 31.823 -0.545 0.000 1.000 270 V HN 0.656 nan 8.190 nan 0.000 0.433 271 K N 3.089 123.363 120.400 -0.210 0.000 2.607 271 K HA 0.609 4.920 4.320 -0.015 0.000 0.287 271 K C -1.513 175.005 176.600 -0.137 0.000 0.996 271 K CA -0.948 55.266 56.287 -0.122 0.000 0.876 271 K CB 1.497 33.974 32.500 -0.038 0.000 1.496 271 K HN 0.179 nan 8.250 nan 0.000 0.415 272 F N 1.659 121.583 119.950 -0.044 0.000 2.467 272 F HA 0.190 4.709 4.527 -0.014 0.000 0.362 272 F C 0.134 175.918 175.800 -0.027 0.000 1.090 272 F CA 0.324 58.300 58.000 -0.040 0.000 1.202 272 F CB 1.113 40.072 39.000 -0.068 0.000 1.113 272 F HN 0.411 nan 8.300 nan 0.000 0.541 273 E N 2.778 123.051 120.200 0.121 0.000 2.149 273 E HA 0.450 4.791 4.350 -0.015 0.000 0.255 273 E C 0.607 177.269 176.600 0.104 0.000 0.888 273 E CA -0.223 56.229 56.400 0.087 0.000 0.742 273 E CB 1.137 30.860 29.700 0.038 0.000 1.164 273 E HN 0.862 nan 8.360 nan 0.000 0.422 274 G N 4.065 112.925 108.800 0.099 0.000 2.550 274 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.277 274 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.277 274 G C 0.647 175.626 174.900 0.132 0.000 1.190 274 G CA 0.336 45.483 45.100 0.078 0.000 0.971 274 G HN 0.707 nan 8.290 nan 0.000 0.559 275 D N 0.368 120.834 120.400 0.111 0.000 2.363 275 D HA 0.110 4.741 4.640 -0.015 0.000 0.220 275 D C 1.092 177.564 176.300 0.287 0.000 0.994 275 D CA 1.488 55.576 54.000 0.146 0.000 0.890 275 D CB -0.433 40.408 40.800 0.069 0.000 0.906 275 D HN 0.465 nan 8.370 nan 0.000 0.530 276 T N 2.084 116.766 114.554 0.213 0.000 2.767 276 T HA 0.238 4.579 4.350 -0.015 0.000 0.284 276 T C -0.088 174.541 174.700 -0.119 0.000 0.973 276 T CA -0.827 61.319 62.100 0.077 0.000 0.996 276 T CB 1.813 70.699 68.868 0.031 0.000 0.927 276 T HN 0.049 nan 8.240 nan 0.000 0.456 277 L N 5.689 126.713 121.223 -0.331 0.000 2.369 277 L HA 0.401 4.732 4.340 -0.015 0.000 0.279 277 L C -0.813 175.946 176.870 -0.185 0.000 1.108 277 L CA 0.047 54.559 54.840 -0.546 0.000 0.852 277 L CB 0.180 42.006 42.059 -0.389 0.000 1.169 277 L HN 0.393 nan 8.230 nan 0.000 0.452 278 V N 5.400 125.211 119.914 -0.172 0.000 2.459 278 V HA 0.350 4.461 4.120 -0.015 0.000 0.295 278 V C -0.028 176.043 176.094 -0.038 0.000 1.029 278 V CA -0.868 61.395 62.300 -0.062 0.000 0.874 278 V CB 1.852 33.652 31.823 -0.038 0.000 0.985 278 V HN 0.771 nan 8.190 nan 0.000 0.438 279 N N 4.071 122.784 118.700 0.021 0.000 2.564 279 N HA 0.362 5.093 4.740 -0.015 0.000 0.248 279 N C -0.561 174.985 175.510 0.061 0.000 0.986 279 N CA -0.419 52.661 53.050 0.049 0.000 0.921 279 N CB 0.788 39.338 38.487 0.105 0.000 1.136 279 N HN 0.585 nan 8.380 nan 0.000 0.509 280 R N 3.381 123.905 120.500 0.041 0.000 2.229 280 R HA 0.527 4.858 4.340 -0.015 0.000 0.332 280 R C -0.549 175.776 176.300 0.042 0.000 0.989 280 R CA -0.510 55.614 56.100 0.040 0.000 0.842 280 R CB 0.892 31.207 30.300 0.025 0.000 1.119 280 R HN 0.516 nan 8.270 nan 0.000 0.456 281 I N 1.587 122.180 120.570 0.038 0.000 2.608 281 I HA 0.292 4.453 4.170 -0.015 0.000 0.295 281 I C -0.108 176.005 176.117 -0.008 0.000 1.049 281 I CA -0.740 60.578 61.300 0.031 0.000 1.063 281 I CB 2.284 40.310 38.000 0.044 0.000 1.248 281 I HN 0.326 nan 8.210 nan 0.000 0.424 282 E N 5.890 126.082 120.200 -0.013 0.000 2.179 282 E HA 0.589 4.930 4.350 -0.015 0.000 0.275 282 E C -1.224 175.340 176.600 -0.059 0.000 0.945 282 E CA -0.816 55.552 56.400 -0.052 0.000 0.792 282 E CB 3.181 32.859 29.700 -0.036 0.000 1.125 282 E HN 0.444 nan 8.360 nan 0.000 0.397 283 L N 2.678 123.826 121.223 -0.124 0.000 2.376 283 L HA 0.436 4.767 4.340 -0.015 0.000 0.275 283 L C -1.102 175.692 176.870 -0.127 0.000 0.987 283 L CA -0.648 54.117 54.840 -0.124 0.000 0.828 283 L CB 1.328 43.274 42.059 -0.189 0.000 1.249 283 L HN 0.366 nan 8.230 nan 0.000 0.409 284 K N 3.748 124.128 120.400 -0.034 0.000 2.307 284 K HA 0.721 5.032 4.320 -0.015 0.000 0.263 284 K C -0.612 176.066 176.600 0.131 0.000 0.973 284 K CA -0.477 55.819 56.287 0.014 0.000 0.846 284 K CB 1.759 34.271 32.500 0.020 0.000 1.100 284 K HN 0.722 nan 8.250 nan 0.000 0.438 285 G N 5.100 114.021 108.800 0.201 0.000 2.470 285 G HA2 0.607 4.558 3.960 -0.015 0.000 0.320 285 G HA3 0.607 4.558 3.960 -0.015 0.000 0.320 285 G C -0.601 174.536 174.900 0.395 0.000 1.245 285 G CA -0.816 44.564 45.100 0.466 0.000 0.935 285 G HN 0.718 nan 8.290 nan 0.000 0.476 286 I N -1.477 119.318 120.570 0.376 0.000 3.206 286 I HA 0.647 4.808 4.170 -0.015 0.000 0.313 286 I C -0.393 175.811 176.117 0.145 0.000 1.103 286 I CA -1.075 60.370 61.300 0.241 0.000 0.985 286 I CB 2.341 40.411 38.000 0.116 0.000 1.240 286 I HN 0.402 nan 8.210 nan 0.000 0.464 287 D N 0.469 120.916 120.400 0.079 0.000 2.882 287 D HA -0.212 4.419 4.640 -0.015 0.000 0.229 287 D C -0.547 175.691 176.300 -0.104 0.000 1.167 287 D CA 1.174 55.162 54.000 -0.019 0.000 0.759 287 D CB -1.328 39.436 40.800 -0.060 0.000 1.088 287 D HN 0.387 nan 8.370 nan 0.000 0.425 288 F N 0.575 120.541 119.950 0.028 0.000 2.380 288 F HA 0.255 4.774 4.527 -0.013 0.000 0.325 288 F C 1.619 177.421 175.800 0.003 0.000 1.136 288 F CA -0.082 57.918 58.000 0.000 0.000 1.171 288 F CB 0.739 39.726 39.000 -0.022 0.000 1.230 288 F HN -0.401 nan 8.300 nan 0.000 0.554 289 K N 1.862 122.364 120.400 0.171 0.000 2.201 289 K HA 0.140 4.451 4.320 -0.015 0.000 0.278 289 K C 0.542 177.202 176.600 0.101 0.000 1.027 289 K CA -0.531 55.816 56.287 0.099 0.000 0.909 289 K CB 1.108 33.643 32.500 0.058 0.000 1.062 289 K HN 0.529 nan 8.250 nan 0.000 0.465 290 E N 1.871 122.121 120.200 0.083 0.000 2.409 290 E HA -0.170 4.171 4.350 -0.015 0.000 0.198 290 E C 0.506 177.125 176.600 0.031 0.000 1.024 290 E CA 1.027 57.467 56.400 0.066 0.000 0.861 290 E CB 0.123 29.869 29.700 0.077 0.000 0.788 290 E HN 0.642 nan 8.360 nan 0.000 0.521 291 D N -0.137 120.281 120.400 0.031 0.000 2.407 291 D HA 0.037 4.668 4.640 -0.015 0.000 0.208 291 D C 1.115 177.423 176.300 0.014 0.000 1.083 291 D CA 0.003 54.014 54.000 0.019 0.000 0.844 291 D CB -0.169 40.644 40.800 0.021 0.000 0.967 291 D HN -0.058 nan 8.370 nan 0.000 0.506 292 G N 0.854 109.668 108.800 0.023 0.000 2.683 292 G HA2 -0.071 3.880 3.960 -0.015 0.000 0.260 292 G HA3 -0.071 3.880 3.960 -0.015 0.000 0.260 292 G C 0.927 175.820 174.900 -0.012 0.000 1.238 292 G CA -0.401 44.713 45.100 0.024 0.000 0.934 292 G HN -0.023 nan 8.290 nan 0.000 0.534 293 N N -0.532 118.162 118.700 -0.010 0.000 2.223 293 N HA -0.108 4.623 4.740 -0.015 0.000 0.185 293 N C 2.094 177.519 175.510 -0.142 0.000 1.016 293 N CA 0.817 53.842 53.050 -0.041 0.000 0.863 293 N CB -0.107 38.382 38.487 0.003 0.000 0.983 293 N HN 0.385 nan 8.380 nan 0.000 0.429 294 I N 1.387 121.837 120.570 -0.201 0.000 2.146 294 I HA -0.162 3.999 4.170 -0.015 0.000 0.231 294 I C 2.370 178.195 176.117 -0.487 0.000 1.063 294 I CA 0.724 61.781 61.300 -0.405 0.000 1.340 294 I CB -0.703 36.947 38.000 -0.583 0.000 1.100 294 I HN -0.032 nan 8.210 nan 0.000 0.403 295 L N 0.309 121.306 121.223 -0.376 0.000 2.129 295 L HA -0.178 4.153 4.340 -0.015 0.000 0.212 295 L C 2.177 178.861 176.870 -0.310 0.000 1.087 295 L CA 1.478 56.104 54.840 -0.357 0.000 0.757 295 L CB -1.130 40.843 42.059 -0.144 0.000 0.896 295 L HN 0.491 nan 8.230 nan 0.000 0.434 296 G N -2.586 106.101 108.800 -0.187 0.000 3.026 296 G HA2 -0.086 3.865 3.960 -0.015 0.000 0.208 296 G HA3 -0.086 3.865 3.960 -0.015 0.000 0.208 296 G C 0.117 175.005 174.900 -0.019 0.000 1.169 296 G CA -0.253 44.806 45.100 -0.069 0.000 0.788 296 G HN 0.600 nan 8.290 nan 0.000 0.533 297 H N -0.986 118.022 119.070 -0.103 0.000 2.604 297 H HA -0.152 4.400 4.556 -0.007 0.000 0.321 297 H C 1.429 176.728 175.328 -0.050 0.000 1.132 297 H CA 1.006 56.998 56.048 -0.093 0.000 1.129 297 H CB -0.880 28.823 29.762 -0.099 0.000 1.526 297 H HN 0.413 nan 8.280 nan 0.000 0.415 298 K N 0.258 120.667 120.400 0.015 0.000 2.374 298 K HA 0.208 4.519 4.320 -0.015 0.000 0.196 298 K C 0.223 176.847 176.600 0.040 0.000 1.023 298 K CA 0.052 56.356 56.287 0.029 0.000 1.103 298 K CB 0.777 33.286 32.500 0.015 0.000 0.848 298 K HN 0.293 nan 8.250 nan 0.000 0.528 299 L N 1.622 122.867 121.223 0.037 0.000 2.334 299 L HA 0.220 4.551 4.340 -0.015 0.000 0.277 299 L C 0.426 177.353 176.870 0.095 0.000 1.075 299 L CA -0.569 54.305 54.840 0.057 0.000 0.804 299 L CB 0.944 43.012 42.059 0.014 0.000 1.174 299 L HN 0.073 nan 8.230 nan 0.000 0.438 300 E N 0.407 120.668 120.200 0.102 0.000 2.415 300 E HA -0.115 4.226 4.350 -0.015 0.000 0.262 300 E C -0.170 176.526 176.600 0.159 0.000 1.038 300 E CA 0.322 56.794 56.400 0.120 0.000 0.921 300 E CB 0.813 30.570 29.700 0.095 0.000 0.950 300 E HN 0.426 nan 8.360 nan 0.000 0.438 301 Y N 3.687 124.020 120.300 0.054 0.000 2.177 301 Y HA 0.028 4.573 4.550 -0.009 0.000 0.291 301 Y C 0.869 176.799 175.900 0.050 0.000 1.117 301 Y CA 1.328 59.461 58.100 0.055 0.000 1.114 301 Y CB 0.396 38.877 38.460 0.035 0.000 1.017 301 Y HN 0.497 nan 8.280 nan 0.000 0.505 308 T N -0.232 114.333 114.554 0.018 0.000 2.930 308 T HA 0.053 4.394 4.350 -0.015 0.000 0.306 308 T C 1.149 175.853 174.700 0.007 0.000 1.045 308 T CA -0.389 61.716 62.100 0.007 0.000 1.134 308 T CB 0.812 69.676 68.868 -0.007 0.000 0.961 308 T HN 0.742 nan 8.240 nan 0.000 0.545 309 E N 1.466 121.675 120.200 0.015 0.000 2.516 309 E HA -0.139 4.202 4.350 -0.015 0.000 0.199 309 E C 1.600 178.204 176.600 0.006 0.000 1.069 309 E CA 0.460 56.874 56.400 0.024 0.000 0.876 309 E CB -0.026 29.691 29.700 0.029 0.000 0.843 309 E HN 0.892 nan 8.360 nan 0.000 0.530 310 E N 1.693 121.886 120.200 -0.012 0.000 2.107 310 E HA -0.219 4.122 4.350 -0.015 0.000 0.191 310 E C 1.924 178.480 176.600 -0.073 0.000 0.982 310 E CA 0.985 57.369 56.400 -0.026 0.000 0.809 310 E CB 0.102 29.789 29.700 -0.021 0.000 0.756 310 E HN 0.272 nan 8.360 nan 0.000 0.459 311 Q N 0.190 119.916 119.800 -0.123 0.000 2.172 311 Q HA -0.007 4.324 4.340 -0.015 0.000 0.200 311 Q C 2.154 177.939 176.000 -0.358 0.000 0.964 311 Q CA 1.115 56.716 55.803 -0.337 0.000 0.855 311 Q CB 0.076 28.597 28.738 -0.361 0.000 0.918 311 Q HN 0.388 nan 8.270 nan 0.000 0.444 312 I N 0.314 120.859 120.570 -0.041 0.000 2.286 312 I HA -0.289 3.872 4.170 -0.015 0.000 0.248 312 I C 2.239 178.456 176.117 0.167 0.000 1.115 312 I CA 0.929 62.337 61.300 0.180 0.000 1.392 312 I CB -0.321 37.789 38.000 0.184 0.000 1.065 312 I HN 0.194 nan 8.210 nan 0.000 0.418 313 A N 0.539 123.387 122.820 0.046 0.000 1.898 313 A HA -0.206 4.105 4.320 -0.015 0.000 0.216 313 A C 2.187 179.791 177.584 0.033 0.000 1.181 313 A CA 1.543 53.599 52.037 0.030 0.000 0.620 313 A CB -0.534 18.470 19.000 0.007 0.000 0.819 313 A HN 0.426 nan 8.150 nan 0.000 0.442 314 E N -1.193 118.977 120.200 -0.050 0.000 2.204 314 E HA -0.100 4.241 4.350 -0.015 0.000 0.194 314 E C 1.550 178.119 176.600 -0.050 0.000 0.989 314 E CA 0.883 57.236 56.400 -0.078 0.000 0.824 314 E CB -0.232 29.365 29.700 -0.173 0.000 0.756 314 E HN 0.804 nan 8.360 nan 0.000 0.477 315 F N 0.725 120.706 119.950 0.051 0.000 2.219 315 F HA -0.014 4.504 4.527 -0.015 0.000 0.294 315 F C 2.491 178.566 175.800 0.458 0.000 1.086 315 F CA 0.264 58.401 58.000 0.229 0.000 1.330 315 F CB 0.189 39.343 39.000 0.256 0.000 1.047 315 F HN -0.148 nan 8.300 nan 0.000 0.495 316 K N 0.731 121.431 120.400 0.501 0.000 2.148 316 K HA -0.200 4.111 4.320 -0.015 0.000 0.204 316 K C 2.001 178.696 176.600 0.160 0.000 1.050 316 K CA 1.109 57.466 56.287 0.117 0.000 0.942 316 K CB -0.079 32.213 32.500 -0.346 0.000 0.724 316 K HN 0.160 nan 8.250 nan 0.000 0.446 317 E N -0.141 120.160 120.200 0.168 0.000 2.152 317 E HA -0.130 4.211 4.350 -0.015 0.000 0.192 317 E C 1.554 178.269 176.600 0.192 0.000 0.983 317 E CA 0.937 57.421 56.400 0.140 0.000 0.818 317 E CB 0.066 29.834 29.700 0.112 0.000 0.758 317 E HN 0.403 nan 8.360 nan 0.000 0.467 318 A N 0.081 123.082 122.820 0.302 0.000 2.067 318 A HA -0.076 4.235 4.320 -0.015 0.000 0.217 318 A C 1.784 179.566 177.584 0.330 0.000 1.156 318 A CA 0.285 52.544 52.037 0.371 0.000 0.683 318 A CB -0.555 18.779 19.000 0.557 0.000 0.808 318 A HN 0.375 nan 8.150 nan 0.000 0.455 319 F N 0.894 120.858 119.950 0.023 0.000 2.259 319 F HA -0.071 4.447 4.527 -0.015 0.000 0.298 319 F C 2.355 178.115 175.800 -0.067 0.000 1.088 319 F CA 1.596 59.423 58.000 -0.289 0.000 1.358 319 F CB -0.045 38.788 39.000 -0.278 0.000 1.040 319 F HN 0.185 nan 8.300 nan 0.000 0.505 320 S N 0.565 116.304 115.700 0.065 0.000 2.402 320 S HA -0.147 4.314 4.470 -0.015 0.000 0.229 320 S C 1.938 176.487 174.600 -0.085 0.000 1.021 320 S CA 1.033 59.223 58.200 -0.017 0.000 0.974 320 S CB -0.481 62.736 63.200 0.030 0.000 0.800 320 S HN 0.331 nan 8.310 nan 0.000 0.484 321 L N 0.103 121.278 121.223 -0.080 0.000 2.127 321 L HA -0.077 4.254 4.340 -0.015 0.000 0.211 321 L C 1.701 178.364 176.870 -0.344 0.000 1.089 321 L CA 1.560 56.278 54.840 -0.205 0.000 0.757 321 L CB -0.317 41.594 42.059 -0.246 0.000 0.899 321 L HN 0.267 nan 8.230 nan 0.000 0.434 322 F N -1.293 118.527 119.950 -0.218 0.000 2.164 322 F HA -0.014 4.504 4.527 -0.015 0.000 0.287 322 F C 1.379 177.003 175.800 -0.294 0.000 1.086 322 F CA 0.418 58.269 58.000 -0.250 0.000 1.249 322 F CB -0.362 38.449 39.000 -0.314 0.000 1.059 322 F HN -0.106 nan 8.300 nan 0.000 0.490 323 D N 1.022 121.265 120.400 -0.262 0.000 2.597 323 D HA 0.011 4.642 4.640 -0.015 0.000 0.228 323 D C 1.027 177.248 176.300 -0.132 0.000 1.120 323 D CA 0.311 54.152 54.000 -0.266 0.000 1.083 323 D CB -0.086 40.434 40.800 -0.466 0.000 1.116 323 D HN 0.142 nan 8.370 nan 0.000 0.487 324 K N 0.435 120.780 120.400 -0.093 0.000 2.147 324 K HA -0.149 4.162 4.320 -0.015 0.000 0.205 324 K C 1.120 177.692 176.600 -0.045 0.000 1.049 324 K CA 1.510 57.756 56.287 -0.069 0.000 0.936 324 K CB 0.168 32.629 32.500 -0.065 0.000 0.722 324 K HN 0.414 nan 8.250 nan 0.000 0.446 325 D N -1.271 119.107 120.400 -0.037 0.000 2.339 325 D HA 0.056 4.687 4.640 -0.015 0.000 0.217 325 D C 0.703 176.997 176.300 -0.010 0.000 1.050 325 D CA 0.245 54.233 54.000 -0.021 0.000 0.856 325 D CB 0.261 41.052 40.800 -0.015 0.000 0.922 325 D HN 0.107 nan 8.370 nan 0.000 0.518 326 G N 2.068 110.861 108.800 -0.011 0.000 2.356 326 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.296 326 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.296 326 G C 0.485 175.406 174.900 0.035 0.000 1.022 326 G CA 0.616 45.726 45.100 0.017 0.000 0.961 326 G HN 0.637 nan 8.290 nan 0.000 0.510 327 D N -0.900 119.525 120.400 0.041 0.000 2.342 327 D HA 0.345 4.976 4.640 -0.015 0.000 0.221 327 D C 1.679 178.031 176.300 0.085 0.000 1.101 327 D CA 0.296 54.324 54.000 0.048 0.000 0.837 327 D CB -0.408 40.410 40.800 0.031 0.000 0.938 327 D HN 1.441 nan 8.370 nan 0.000 0.508 328 G N 0.327 109.217 108.800 0.150 0.000 2.199 328 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.254 328 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.254 328 G C 0.414 175.537 174.900 0.372 0.000 0.982 328 G CA 0.640 45.884 45.100 0.239 0.000 0.632 328 G HN 0.903 nan 8.290 nan 0.000 0.529 329 T N -1.458 113.247 114.554 0.251 0.000 2.906 329 T HA 0.750 5.091 4.350 -0.015 0.000 0.295 329 T C -0.379 174.354 174.700 0.055 0.000 1.061 329 T CA -0.866 61.364 62.100 0.216 0.000 1.000 329 T CB 2.472 71.414 68.868 0.123 0.000 1.103 329 T HN 0.588 nan 8.240 nan 0.000 0.486 330 I N 3.293 123.871 120.570 0.014 0.000 2.339 330 I HA 0.393 4.554 4.170 -0.015 0.000 0.290 330 I C 1.015 177.125 176.117 -0.011 0.000 0.994 330 I CA -0.721 60.531 61.300 -0.079 0.000 1.191 330 I CB 1.896 39.788 38.000 -0.179 0.000 1.343 330 I HN 0.945 nan 8.210 nan 0.000 0.458 331 T N -0.112 114.438 114.554 -0.006 0.000 2.912 331 T HA 0.198 4.539 4.350 -0.015 0.000 0.280 331 T C 1.325 176.033 174.700 0.014 0.000 0.989 331 T CA -0.139 61.966 62.100 0.009 0.000 0.995 331 T CB 1.421 70.294 68.868 0.009 0.000 1.077 331 T HN 0.721 nan 8.240 nan 0.000 0.531 332 T N -1.541 113.023 114.554 0.017 0.000 2.833 332 T HA -0.094 4.247 4.350 -0.015 0.000 0.269 332 T C 1.819 176.533 174.700 0.023 0.000 1.054 332 T CA 0.992 63.105 62.100 0.022 0.000 1.135 332 T CB -0.462 68.417 68.868 0.020 0.000 0.869 332 T HN 0.580 nan 8.240 nan 0.000 0.466 333 K N 1.496 121.906 120.400 0.017 0.000 2.001 333 K HA -0.137 4.174 4.320 -0.015 0.000 0.214 333 K C 2.406 179.017 176.600 0.017 0.000 1.050 333 K CA 2.011 58.306 56.287 0.013 0.000 0.934 333 K CB -0.339 32.165 32.500 0.007 0.000 0.718 333 K HN 0.584 nan 8.250 nan 0.000 0.443 334 E N -0.404 119.808 120.200 0.020 0.000 2.107 334 E HA -0.146 4.195 4.350 -0.015 0.000 0.191 334 E C 1.892 178.544 176.600 0.087 0.000 0.982 334 E CA 0.949 57.367 56.400 0.030 0.000 0.809 334 E CB -0.117 29.592 29.700 0.014 0.000 0.756 334 E HN 0.173 nan 8.360 nan 0.000 0.459 335 L N 0.636 121.925 121.223 0.110 0.000 2.083 335 L HA -0.042 4.289 4.340 -0.015 0.000 0.209 335 L C 2.116 179.059 176.870 0.122 0.000 1.083 335 L CA 2.092 57.036 54.840 0.174 0.000 0.752 335 L CB -0.756 41.356 42.059 0.088 0.000 0.899 335 L HN 0.096 nan 8.230 nan 0.000 0.433 336 G N -1.724 107.115 108.800 0.065 0.000 2.422 336 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.218 336 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.218 336 G C 1.411 176.326 174.900 0.025 0.000 1.146 336 G CA 1.178 46.302 45.100 0.040 0.000 0.769 336 G HN 0.443 nan 8.290 nan 0.000 0.547 337 T N 1.006 115.570 114.554 0.016 0.000 2.652 337 T HA -0.146 4.196 4.350 -0.015 0.000 0.267 337 T C 2.541 177.220 174.700 -0.035 0.000 1.039 337 T CA 1.429 63.521 62.100 -0.014 0.000 1.153 337 T CB -0.427 68.424 68.868 -0.028 0.000 0.863 337 T HN 0.062 nan 8.240 nan 0.000 0.428 338 V N 1.542 121.434 119.914 -0.038 0.000 2.332 338 V HA -0.199 3.912 4.120 -0.015 0.000 0.248 338 V C 2.487 178.551 176.094 -0.050 0.000 1.055 338 V CA 1.756 63.994 62.300 -0.103 0.000 1.038 338 V CB -0.651 31.033 31.823 -0.232 0.000 0.651 338 V HN 0.493 nan 8.190 nan 0.000 0.450 339 M N -1.085 118.525 119.600 0.016 0.000 2.254 339 M HA -0.112 4.359 4.480 -0.015 0.000 0.265 339 M C 2.416 178.710 176.300 -0.009 0.000 1.066 339 M CA 1.547 56.857 55.300 0.017 0.000 1.123 339 M CB -0.403 32.224 32.600 0.045 0.000 1.388 339 M HN 0.151 nan 8.290 nan 0.000 0.425 340 R N 0.159 120.653 120.500 -0.011 0.000 2.115 340 R HA -0.086 4.245 4.340 -0.015 0.000 0.230 340 R C 2.248 178.529 176.300 -0.032 0.000 1.111 340 R CA 1.704 57.795 56.100 -0.015 0.000 0.976 340 R CB -0.223 30.070 30.300 -0.012 0.000 0.870 340 R HN 0.412 nan 8.270 nan 0.000 0.445 341 S N -0.217 115.449 115.700 -0.057 0.000 2.603 341 S HA 0.061 4.522 4.470 -0.015 0.000 0.220 341 S C 1.249 175.780 174.600 -0.115 0.000 0.967 341 S CA 0.329 58.474 58.200 -0.092 0.000 0.920 341 S CB 0.126 63.256 63.200 -0.117 0.000 0.773 341 S HN 0.223 nan 8.310 nan 0.000 0.529 342 L N 0.802 121.977 121.223 -0.081 0.000 3.066 342 L HA 0.448 4.779 4.340 -0.015 0.000 0.265 342 L C 1.484 178.334 176.870 -0.033 0.000 1.232 342 L CA 0.073 54.863 54.840 -0.084 0.000 1.031 342 L CB -0.186 41.814 42.059 -0.099 0.000 1.379 342 L HN 0.494 nan 8.230 nan 0.000 0.563 343 G N 0.013 108.808 108.800 -0.008 0.000 2.162 343 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.260 343 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.260 343 G C 0.265 175.168 174.900 0.005 0.000 0.976 343 G CA 0.157 45.265 45.100 0.014 0.000 0.655 343 G HN 0.467 nan 8.290 nan 0.000 0.533 344 Q N -0.693 119.107 119.800 -0.001 0.000 2.205 344 Q HA 0.585 4.916 4.340 -0.015 0.000 0.249 344 Q C -0.239 175.764 176.000 0.006 0.000 0.948 344 Q CA -0.637 55.168 55.803 0.004 0.000 0.895 344 Q CB 1.008 29.750 28.738 0.007 0.000 1.249 344 Q HN 0.159 nan 8.270 nan 0.000 0.458 345 N N 1.619 120.323 118.700 0.007 0.000 2.750 345 N HA 0.266 4.997 4.740 -0.015 0.000 0.253 345 N C -2.661 172.854 175.510 0.009 0.000 1.408 345 N CA -1.271 51.783 53.050 0.007 0.000 0.780 345 N CB 0.809 39.300 38.487 0.006 0.000 1.191 345 N HN 0.300 nan 8.380 nan 0.000 0.511 346 P HA 0.259 nan 4.420 nan 0.000 0.277 346 P C 0.126 177.433 177.300 0.012 0.000 1.240 346 P CA -0.272 62.836 63.100 0.013 0.000 0.798 346 P CB 0.938 32.650 31.700 0.019 0.000 0.979 347 T N -1.793 112.767 114.554 0.010 0.000 2.788 347 T HA 0.108 4.449 4.350 -0.015 0.000 0.280 347 T C 1.210 175.916 174.700 0.011 0.000 0.984 347 T CA -0.144 61.961 62.100 0.009 0.000 0.972 347 T CB 0.875 69.747 68.868 0.007 0.000 1.039 347 T HN 0.361 nan 8.240 nan 0.000 0.530 348 E N 0.572 120.778 120.200 0.010 0.000 2.072 348 E HA -0.009 4.332 4.350 -0.015 0.000 0.191 348 E C 2.276 178.884 176.600 0.013 0.000 0.985 348 E CA 1.735 58.142 56.400 0.012 0.000 0.801 348 E CB -0.978 28.728 29.700 0.010 0.000 0.750 348 E HN 0.779 nan 8.360 nan 0.000 0.452 349 A N 0.500 123.327 122.820 0.011 0.000 1.933 349 A HA -0.198 4.113 4.320 -0.015 0.000 0.218 349 A C 2.047 179.639 177.584 0.012 0.000 1.175 349 A CA 1.721 53.765 52.037 0.012 0.000 0.628 349 A CB -0.538 18.467 19.000 0.009 0.000 0.814 349 A HN 0.343 nan 8.150 nan 0.000 0.444 350 E N -0.256 119.951 120.200 0.011 0.000 2.072 350 E HA -0.104 4.237 4.350 -0.015 0.000 0.191 350 E C 1.903 178.512 176.600 0.015 0.000 0.985 350 E CA 1.077 57.483 56.400 0.010 0.000 0.801 350 E CB -0.245 29.460 29.700 0.009 0.000 0.750 350 E HN 0.621 nan 8.360 nan 0.000 0.452 351 L N 0.752 121.986 121.223 0.018 0.000 2.093 351 L HA -0.212 4.119 4.340 -0.015 0.000 0.208 351 L C 2.474 179.358 176.870 0.023 0.000 1.085 351 L CA 1.124 55.977 54.840 0.022 0.000 0.755 351 L CB -0.262 41.811 42.059 0.023 0.000 0.904 351 L HN 0.140 nan 8.230 nan 0.000 0.435 352 Q N -0.237 119.577 119.800 0.023 0.000 2.046 352 Q HA -0.202 4.129 4.340 -0.015 0.000 0.200 352 Q C 1.847 177.869 176.000 0.037 0.000 0.975 352 Q CA 1.527 57.348 55.803 0.029 0.000 0.836 352 Q CB -0.075 28.680 28.738 0.027 0.000 0.896 352 Q HN 0.424 nan 8.270 nan 0.000 0.428 353 D N 0.344 120.764 120.400 0.033 0.000 2.123 353 D HA -0.167 4.464 4.640 -0.015 0.000 0.196 353 D C 1.833 178.155 176.300 0.037 0.000 0.992 353 D CA 1.290 55.313 54.000 0.037 0.000 0.833 353 D CB -0.106 40.706 40.800 0.020 0.000 0.954 353 D HN 0.274 nan 8.370 nan 0.000 0.455 354 M N -0.044 119.570 119.600 0.024 0.000 2.086 354 M HA -0.110 4.361 4.480 -0.015 0.000 0.261 354 M C 2.366 178.677 176.300 0.019 0.000 1.067 354 M CA 1.101 56.410 55.300 0.015 0.000 1.116 354 M CB -0.136 32.470 32.600 0.010 0.000 1.348 354 M HN -0.018 nan 8.290 nan 0.000 0.407 355 I N 0.228 120.814 120.570 0.026 0.000 2.226 355 I HA -0.305 3.856 4.170 -0.015 0.000 0.245 355 I C 2.099 178.254 176.117 0.063 0.000 1.100 355 I CA 1.254 62.574 61.300 0.033 0.000 1.374 355 I CB -0.560 37.459 38.000 0.032 0.000 1.057 355 I HN 0.385 nan 8.210 nan 0.000 0.413 356 N N 0.914 119.664 118.700 0.084 0.000 2.364 356 N HA -0.219 4.512 4.740 -0.015 0.000 0.183 356 N C 1.758 177.409 175.510 0.235 0.000 1.022 356 N CA 1.109 54.244 53.050 0.142 0.000 0.883 356 N CB -0.031 38.538 38.487 0.136 0.000 0.965 356 N HN 0.218 nan 8.380 nan 0.000 0.438 357 E N -0.527 119.755 120.200 0.137 0.000 2.204 357 E HA -0.064 4.278 4.350 -0.015 0.000 0.194 357 E C 0.832 177.433 176.600 0.002 0.000 0.989 357 E CA 0.999 57.422 56.400 0.038 0.000 0.824 357 E CB 0.269 29.948 29.700 -0.036 0.000 0.756 357 E HN 0.430 nan 8.360 nan 0.000 0.477 358 V N -1.726 118.220 119.914 0.054 0.000 3.159 358 V HA 0.239 4.350 4.120 -0.015 0.000 0.333 358 V C -0.121 176.017 176.094 0.074 0.000 1.424 358 V CA -0.422 61.895 62.300 0.028 0.000 1.125 358 V CB 0.532 32.330 31.823 -0.042 0.000 1.075 358 V HN -0.159 nan 8.190 nan 0.000 0.482 359 D N 1.542 122.019 120.400 0.129 0.000 2.564 359 D HA 0.630 5.261 4.640 -0.015 0.000 0.226 359 D C 1.407 177.763 176.300 0.093 0.000 1.149 359 D CA 0.582 54.641 54.000 0.098 0.000 0.994 359 D CB 1.258 42.112 40.800 0.089 0.000 1.029 359 D HN 0.322 nan 8.370 nan 0.000 0.517 360 A N 3.146 126.009 122.820 0.071 0.000 1.917 360 A HA -0.231 4.080 4.320 -0.015 0.000 0.219 360 A C 1.737 179.351 177.584 0.050 0.000 1.182 360 A CA 1.976 54.044 52.037 0.051 0.000 0.633 360 A CB -0.315 18.700 19.000 0.025 0.000 0.819 360 A HN 0.608 nan 8.150 nan 0.000 0.448 361 D N -2.561 117.866 120.400 0.045 0.000 2.348 361 D HA 0.273 4.904 4.640 -0.015 0.000 0.211 361 D C 1.206 177.502 176.300 -0.007 0.000 0.998 361 D CA 0.983 55.005 54.000 0.038 0.000 0.873 361 D CB -0.691 40.117 40.800 0.013 0.000 0.925 361 D HN 0.917 nan 8.370 nan 0.000 0.524 362 G N 1.555 110.363 108.800 0.014 0.000 2.160 362 G HA2 -0.362 3.589 3.960 -0.015 0.000 0.251 362 G HA3 -0.362 3.589 3.960 -0.015 0.000 0.251 362 G C 0.685 175.554 174.900 -0.053 0.000 1.008 362 G CA 0.487 45.580 45.100 -0.010 0.000 0.724 362 G HN 0.606 nan 8.290 nan 0.000 0.514 363 N N 0.390 119.071 118.700 -0.033 0.000 2.370 363 N HA 0.351 5.082 4.740 -0.015 0.000 0.198 363 N C 1.683 177.193 175.510 0.001 0.000 1.156 363 N CA 0.716 53.750 53.050 -0.026 0.000 0.839 363 N CB -0.320 38.156 38.487 -0.018 0.000 0.989 363 N HN 1.601 nan 8.380 nan 0.000 0.468 364 G N -0.582 108.226 108.800 0.014 0.000 2.168 364 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.263 364 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.263 364 G C 0.091 175.009 174.900 0.030 0.000 0.977 364 G CA 0.963 46.077 45.100 0.024 0.000 0.659 364 G HN 0.918 nan 8.290 nan 0.000 0.533 365 T N -1.977 112.599 114.554 0.037 0.000 2.906 365 T HA 0.729 5.070 4.350 -0.015 0.000 0.295 365 T C -0.246 174.497 174.700 0.072 0.000 1.075 365 T CA -0.938 61.191 62.100 0.049 0.000 1.005 365 T CB 2.333 71.231 68.868 0.050 0.000 1.136 365 T HN 0.562 nan 8.240 nan 0.000 0.498 366 I N 2.998 123.624 120.570 0.093 0.000 2.307 366 I HA 0.289 4.450 4.170 -0.015 0.000 0.287 366 I C 0.106 176.377 176.117 0.257 0.000 1.054 366 I CA -0.769 60.621 61.300 0.150 0.000 1.218 366 I CB 0.397 38.490 38.000 0.155 0.000 1.398 366 I HN 0.789 nan 8.210 nan 0.000 0.475 367 D N 4.212 124.738 120.400 0.210 0.000 2.414 367 D HA 0.016 4.647 4.640 -0.015 0.000 0.251 367 D C 0.879 177.292 176.300 0.188 0.000 1.252 367 D CA -0.397 53.743 54.000 0.233 0.000 0.999 367 D CB 0.736 41.612 40.800 0.126 0.000 1.093 367 D HN 0.382 nan 8.370 nan 0.000 0.515 368 F N 0.174 119.989 119.950 -0.224 0.000 2.206 368 F HA 0.119 4.637 4.527 -0.015 0.000 0.298 368 F C -1.166 174.542 175.800 -0.153 0.000 1.090 368 F CA 0.148 57.846 58.000 -0.502 0.000 1.323 368 F CB -1.130 37.379 39.000 -0.819 0.000 1.028 368 F HN 0.261 nan 8.300 nan 0.000 0.492 369 P HA -0.238 nan 4.420 nan 0.000 0.215 369 P C 1.297 178.485 177.300 -0.187 0.000 1.163 369 P CA 2.388 65.381 63.100 -0.179 0.000 0.894 369 P CB -0.126 31.539 31.700 -0.059 0.000 0.791 370 E N -1.970 118.182 120.200 -0.078 0.000 2.110 370 E HA -0.193 4.148 4.350 -0.015 0.000 0.193 370 E C 1.855 178.413 176.600 -0.070 0.000 0.988 370 E CA 0.801 57.174 56.400 -0.045 0.000 0.804 370 E CB -0.608 29.109 29.700 0.029 0.000 0.745 370 E HN 0.248 nan 8.360 nan 0.000 0.458 371 F N 1.010 120.832 119.950 -0.213 0.000 2.259 371 F HA -0.063 4.456 4.527 -0.014 0.000 0.298 371 F C 1.856 177.394 175.800 -0.438 0.000 1.088 371 F CA 0.807 58.669 58.000 -0.231 0.000 1.358 371 F CB 0.079 39.078 39.000 -0.003 0.000 1.040 371 F HN -0.073 nan 8.300 nan 0.000 0.505 372 L N -0.438 120.465 121.223 -0.534 0.000 1.994 372 L HA -0.238 4.093 4.340 -0.015 0.000 0.208 372 L C 2.392 178.983 176.870 -0.464 0.000 1.071 372 L CA 1.974 56.448 54.840 -0.610 0.000 0.745 372 L CB -0.932 40.774 42.059 -0.588 0.000 0.892 372 L HN 0.110 nan 8.230 nan 0.000 0.431 373 T N 0.315 114.671 114.554 -0.330 0.000 2.653 373 T HA -0.322 4.019 4.350 -0.015 0.000 0.268 373 T C 1.740 176.277 174.700 -0.272 0.000 1.035 373 T CA 2.243 64.198 62.100 -0.241 0.000 1.154 373 T CB -0.343 68.423 68.868 -0.170 0.000 0.862 373 T HN 0.472 nan 8.240 nan 0.000 0.441 374 M N -0.397 119.000 119.600 -0.338 0.000 2.296 374 M HA 0.026 4.497 4.480 -0.015 0.000 0.265 374 M C 1.884 177.938 176.300 -0.410 0.000 1.064 374 M CA 1.572 56.668 55.300 -0.340 0.000 1.109 374 M CB -0.300 32.094 32.600 -0.343 0.000 1.396 374 M HN 0.056 nan 8.290 nan 0.000 0.430 375 M N 0.740 119.975 119.600 -0.610 0.000 2.394 375 M HA 0.208 4.679 4.480 -0.015 0.000 0.266 375 M C 2.519 178.592 176.300 -0.379 0.000 1.098 375 M CA 1.327 56.216 55.300 -0.685 0.000 1.149 375 M CB -1.351 30.380 32.600 -1.448 0.000 1.369 375 M HN 0.527 nan 8.290 nan 0.000 0.450 376 A N 0.281 122.921 122.820 -0.300 0.000 1.902 376 A HA -0.165 4.146 4.320 -0.015 0.000 0.217 376 A C 2.405 179.943 177.584 -0.076 0.000 1.181 376 A CA 1.762 53.740 52.037 -0.098 0.000 0.623 376 A CB -0.593 18.352 19.000 -0.091 0.000 0.818 376 A HN 0.408 nan 8.150 nan 0.000 0.443 377 R N -0.710 119.716 120.500 -0.123 0.000 2.073 377 R HA -0.042 4.289 4.340 -0.015 0.000 0.229 377 R C 2.205 178.459 176.300 -0.076 0.000 1.120 377 R CA 1.323 57.366 56.100 -0.094 0.000 0.967 377 R CB -0.104 30.125 30.300 -0.117 0.000 0.862 377 R HN 0.244 nan 8.270 nan 0.000 0.436 378 K N -0.100 120.240 120.400 -0.101 0.000 2.211 378 K HA -0.094 4.217 4.320 -0.015 0.000 0.203 378 K C 1.739 178.340 176.600 0.003 0.000 1.050 378 K CA 1.162 57.412 56.287 -0.061 0.000 0.945 378 K CB 0.047 32.491 32.500 -0.092 0.000 0.732 378 K HN 0.149 nan 8.250 nan 0.000 0.451 379 M N 0.545 120.162 119.600 0.029 0.000 2.447 379 M HA -0.028 4.443 4.480 -0.015 0.000 0.264 379 M C 1.620 177.956 176.300 0.061 0.000 1.095 379 M CA 1.221 56.577 55.300 0.094 0.000 1.125 379 M CB 0.208 32.918 32.600 0.184 0.000 1.389 379 M HN -0.093 nan 8.290 nan 0.000 0.459 380 K N -0.088 120.329 120.400 0.029 0.000 2.155 380 K HA -0.046 4.265 4.320 -0.015 0.000 0.203 380 K C -0.304 176.306 176.600 0.017 0.000 1.052 380 K CA 0.728 57.027 56.287 0.020 0.000 0.948 380 K CB 0.034 32.534 32.500 0.000 0.000 0.728 380 K HN 0.273 nan 8.250 nan 0.000 0.448 381 D N 0.919 121.324 120.400 0.007 0.000 2.193 381 D HA 0.121 4.752 4.640 -0.015 0.000 0.244 381 D C -0.546 175.765 176.300 0.018 0.000 1.064 381 D CA -0.071 53.931 54.000 0.004 0.000 0.845 381 D CB 1.820 42.608 40.800 -0.019 0.000 1.148 381 D HN -0.106 nan 8.370 nan 0.000 0.464 382 T N 1.793 116.360 114.554 0.023 0.000 2.897 382 T HA 0.182 4.523 4.350 -0.015 0.000 0.294 382 T C 0.188 174.902 174.700 0.023 0.000 1.004 382 T CA -0.639 61.478 62.100 0.029 0.000 1.106 382 T CB 0.978 69.866 68.868 0.033 0.000 0.949 382 T HN 0.168 nan 8.240 nan 0.000 0.520 383 D N 1.642 122.059 120.400 0.028 0.000 2.312 383 D HA 0.286 4.918 4.640 -0.015 0.000 0.248 383 D C 0.801 177.117 176.300 0.027 0.000 1.086 383 D CA -0.310 53.707 54.000 0.028 0.000 0.948 383 D CB 1.081 41.905 40.800 0.039 0.000 1.162 383 D HN 0.595 nan 8.370 nan 0.000 0.446 384 S N -0.284 115.433 115.700 0.027 0.000 2.641 384 S HA 0.021 4.482 4.470 -0.015 0.000 0.261 384 S C 1.235 175.851 174.600 0.026 0.000 1.257 384 S CA -0.482 57.735 58.200 0.028 0.000 0.983 384 S CB 0.851 64.072 63.200 0.035 0.000 0.990 384 S HN 0.557 nan 8.310 nan 0.000 0.572 385 E N 0.293 120.505 120.200 0.019 0.000 2.107 385 E HA -0.169 4.172 4.350 -0.015 0.000 0.191 385 E C 1.373 177.981 176.600 0.014 0.000 0.982 385 E CA 1.110 57.513 56.400 0.006 0.000 0.809 385 E CB -0.500 29.195 29.700 -0.008 0.000 0.756 385 E HN 0.696 nan 8.360 nan 0.000 0.459 386 E N 1.190 121.404 120.200 0.024 0.000 2.265 386 E HA -0.144 4.197 4.350 -0.015 0.000 0.196 386 E C 1.614 178.239 176.600 0.042 0.000 0.996 386 E CA 1.225 57.643 56.400 0.031 0.000 0.832 386 E CB 0.021 29.741 29.700 0.034 0.000 0.756 386 E HN 0.468 nan 8.360 nan 0.000 0.491 387 E N -0.581 119.647 120.200 0.046 0.000 2.166 387 E HA 0.083 4.424 4.350 -0.015 0.000 0.192 387 E C 1.826 178.471 176.600 0.075 0.000 0.967 387 E CA 0.233 56.667 56.400 0.056 0.000 0.840 387 E CB 0.134 29.863 29.700 0.049 0.000 0.795 387 E HN 0.222 nan 8.360 nan 0.000 0.470 388 I N 0.900 121.511 120.570 0.068 0.000 2.439 388 I HA -0.187 3.974 4.170 -0.015 0.000 0.251 388 I C 2.367 178.560 176.117 0.126 0.000 1.139 388 I CA 0.468 61.824 61.300 0.093 0.000 1.438 388 I CB -0.107 37.925 38.000 0.054 0.000 1.085 388 I HN 0.035 nan 8.210 nan 0.000 0.427 389 R N 1.254 121.800 120.500 0.078 0.000 2.115 389 R HA -0.218 4.113 4.340 -0.015 0.000 0.239 389 R C 2.044 178.444 176.300 0.167 0.000 1.133 389 R CA 1.837 57.992 56.100 0.092 0.000 0.935 389 R CB -0.733 29.594 30.300 0.046 0.000 0.853 389 R HN 0.509 nan 8.270 nan 0.000 0.433 390 E N -0.015 120.260 120.200 0.125 0.000 2.153 390 E HA -0.114 4.227 4.350 -0.015 0.000 0.194 390 E C 1.883 178.571 176.600 0.147 0.000 0.988 390 E CA 1.022 57.493 56.400 0.117 0.000 0.811 390 E CB -0.091 29.656 29.700 0.078 0.000 0.746 390 E HN 0.347 nan 8.360 nan 0.000 0.466 391 A N 0.515 123.443 122.820 0.181 0.000 2.067 391 A HA -0.121 4.190 4.320 -0.015 0.000 0.219 391 A C 1.806 179.609 177.584 0.364 0.000 1.158 391 A CA 0.693 52.866 52.037 0.228 0.000 0.661 391 A CB -0.396 18.734 19.000 0.218 0.000 0.801 391 A HN 0.257 nan 8.150 nan 0.000 0.452 392 F N 0.066 120.129 119.950 0.188 0.000 2.219 392 F HA 0.103 4.621 4.527 -0.015 0.000 0.294 392 F C 2.066 178.007 175.800 0.235 0.000 1.086 392 F CA 0.878 59.009 58.000 0.218 0.000 1.330 392 F CB 0.053 39.110 39.000 0.095 0.000 1.047 392 F HN 0.033 nan 8.300 nan 0.000 0.495 393 R N -0.198 120.479 120.500 0.295 0.000 2.328 393 R HA 0.021 4.352 4.340 -0.015 0.000 0.206 393 R C 1.544 177.882 176.300 0.063 0.000 0.990 393 R CA 0.252 56.452 56.100 0.167 0.000 1.085 393 R CB -0.152 30.241 30.300 0.155 0.000 0.998 393 R HN 0.240 nan 8.270 nan 0.000 0.484 394 V N -0.386 119.537 119.914 0.015 0.000 2.725 394 V HA -0.090 4.021 4.120 -0.015 0.000 0.247 394 V C 1.313 177.237 176.094 -0.283 0.000 1.058 394 V CA 1.422 63.621 62.300 -0.168 0.000 1.080 394 V CB -0.177 31.471 31.823 -0.291 0.000 0.713 394 V HN 0.195 nan 8.190 nan 0.000 0.465 395 F N -0.863 119.028 119.950 -0.099 0.000 2.220 395 F HA 0.156 4.674 4.527 -0.015 0.000 0.290 395 F C 1.295 177.022 175.800 -0.122 0.000 1.080 395 F CA 0.527 58.453 58.000 -0.125 0.000 1.318 395 F CB 0.000 38.861 39.000 -0.232 0.000 1.063 395 F HN -0.007 nan 8.300 nan 0.000 0.498 396 D N 1.581 121.994 120.400 0.023 0.000 2.359 396 D HA 0.013 4.644 4.640 -0.015 0.000 0.250 396 D C 0.971 177.290 176.300 0.031 0.000 1.264 396 D CA 0.183 54.189 54.000 0.011 0.000 0.911 396 D CB 0.721 41.532 40.800 0.018 0.000 1.056 396 D HN -0.002 nan 8.370 nan 0.000 0.499 397 K N 2.488 122.897 120.400 0.015 0.000 2.062 397 K HA -0.104 4.207 4.320 -0.015 0.000 0.205 397 K C 1.267 177.870 176.600 0.004 0.000 1.051 397 K CA 1.058 57.341 56.287 -0.007 0.000 0.941 397 K CB -0.044 32.419 32.500 -0.061 0.000 0.719 397 K HN 0.515 nan 8.250 nan 0.000 0.440 398 D N -0.834 119.575 120.400 0.014 0.000 2.323 398 D HA 0.029 4.660 4.640 -0.015 0.000 0.209 398 D C 0.668 176.997 176.300 0.047 0.000 0.973 398 D CA 0.593 54.608 54.000 0.024 0.000 0.874 398 D CB -0.224 40.590 40.800 0.023 0.000 0.930 398 D HN 0.167 nan 8.370 nan 0.000 0.521 399 G N 1.458 110.298 108.800 0.068 0.000 2.415 399 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.283 399 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.283 399 G C 0.382 175.343 174.900 0.101 0.000 1.014 399 G CA 0.367 45.524 45.100 0.094 0.000 1.323 399 G HN 0.562 nan 8.290 nan 0.000 0.502 400 N N 0.241 119.020 118.700 0.131 0.000 2.166 400 N HA 0.343 5.074 4.740 -0.015 0.000 0.213 400 N C 1.631 177.246 175.510 0.175 0.000 1.222 400 N CA 0.997 54.133 53.050 0.143 0.000 0.900 400 N CB 0.470 39.047 38.487 0.150 0.000 1.055 400 N HN 1.734 nan 8.380 nan 0.000 0.515 401 G N -0.006 108.891 108.800 0.163 0.000 2.397 401 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.211 401 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.211 401 G C -0.697 174.196 174.900 -0.011 0.000 1.077 401 G CA -0.155 44.969 45.100 0.040 0.000 0.649 401 G HN 0.307 nan 8.290 nan 0.000 0.511 402 Y N 1.422 121.815 120.300 0.155 0.000 2.335 402 Y HA 0.698 5.239 4.550 -0.015 0.000 0.339 402 Y C 0.920 176.885 175.900 0.109 0.000 0.987 402 Y CA -0.853 57.329 58.100 0.137 0.000 1.140 402 Y CB 1.112 39.618 38.460 0.077 0.000 1.173 402 Y HN 0.164 nan 8.280 nan 0.000 0.486 403 I N 3.880 124.567 120.570 0.196 0.000 2.371 403 I HA 0.181 4.342 4.170 -0.015 0.000 0.290 403 I C 0.133 176.290 176.117 0.067 0.000 1.028 403 I CA -0.404 60.927 61.300 0.051 0.000 1.345 403 I CB 0.948 38.856 38.000 -0.155 0.000 1.407 403 I HN 0.635 nan 8.210 nan 0.000 0.501 404 S N 4.691 120.423 115.700 0.054 0.000 2.610 404 S HA 0.409 4.870 4.470 -0.015 0.000 0.273 404 S C 0.923 175.541 174.600 0.030 0.000 1.274 404 S CA -0.534 57.692 58.200 0.044 0.000 1.023 404 S CB 1.846 65.069 63.200 0.038 0.000 0.962 404 S HN 0.724 nan 8.310 nan 0.000 0.523 405 A N 1.396 124.232 122.820 0.026 0.000 2.216 405 A HA 0.319 4.630 4.320 -0.015 0.000 0.214 405 A C 2.026 179.630 177.584 0.034 0.000 1.160 405 A CA 1.040 53.091 52.037 0.023 0.000 0.725 405 A CB -1.140 17.870 19.000 0.018 0.000 0.784 405 A HN 1.171 nan 8.150 nan 0.000 0.472 406 A N -0.211 122.631 122.820 0.035 0.000 1.903 406 A HA 0.004 4.315 4.320 -0.015 0.000 0.213 406 A C 1.815 179.437 177.584 0.062 0.000 1.185 406 A CA 1.135 53.197 52.037 0.041 0.000 0.628 406 A CB -0.333 18.683 19.000 0.026 0.000 0.830 406 A HN 0.523 nan 8.150 nan 0.000 0.446 407 E N -0.548 119.686 120.200 0.057 0.000 2.209 407 E HA -0.198 4.143 4.350 -0.015 0.000 0.196 407 E C 1.829 178.517 176.600 0.146 0.000 0.993 407 E CA 1.096 57.544 56.400 0.079 0.000 0.819 407 E CB -0.194 29.540 29.700 0.056 0.000 0.745 407 E HN 0.511 nan 8.360 nan 0.000 0.477 408 L N 1.136 122.436 121.223 0.127 0.000 1.988 408 L HA -0.166 4.165 4.340 -0.015 0.000 0.207 408 L C 2.394 179.348 176.870 0.141 0.000 1.071 408 L CA 1.887 56.826 54.840 0.164 0.000 0.744 408 L CB -0.444 41.661 42.059 0.077 0.000 0.893 408 L HN -0.112 nan 8.230 nan 0.000 0.433 409 R N -1.399 119.160 120.500 0.098 0.000 2.117 409 R HA -0.272 4.059 4.340 -0.015 0.000 0.243 409 R C 2.568 178.915 176.300 0.078 0.000 1.143 409 R CA 1.869 58.013 56.100 0.074 0.000 0.968 409 R CB -0.725 29.610 30.300 0.058 0.000 0.863 409 R HN 0.697 nan 8.270 nan 0.000 0.444 410 H N -0.148 118.930 119.070 0.014 0.000 2.265 410 H HA -0.136 4.411 4.556 -0.015 0.000 0.295 410 H C 1.839 177.154 175.328 -0.021 0.000 1.084 410 H CA 2.456 58.501 56.048 -0.005 0.000 1.261 410 H CB -0.038 29.719 29.762 -0.008 0.000 1.360 410 H HN 0.180 nan 8.280 nan 0.000 0.487 411 V N 1.533 121.421 119.914 -0.044 0.000 2.295 411 V HA -0.302 3.809 4.120 -0.015 0.000 0.246 411 V C 3.027 179.060 176.094 -0.101 0.000 1.049 411 V CA 1.708 63.924 62.300 -0.141 0.000 1.024 411 V CB -0.610 31.129 31.823 -0.140 0.000 0.648 411 V HN 0.412 nan 8.190 nan 0.000 0.447 412 M N 0.415 120.013 119.600 -0.005 0.000 2.082 412 M HA -0.201 4.270 4.480 -0.015 0.000 0.258 412 M C 2.385 178.658 176.300 -0.045 0.000 1.071 412 M CA 2.743 58.045 55.300 0.004 0.000 1.103 412 M CB -1.558 31.063 32.600 0.034 0.000 1.307 412 M HN 0.572 nan 8.290 nan 0.000 0.409 413 T N -0.002 114.515 114.554 -0.062 0.000 2.652 413 T HA -0.129 4.212 4.350 -0.015 0.000 0.267 413 T C 0.950 175.585 174.700 -0.109 0.000 1.039 413 T CA 0.984 63.041 62.100 -0.072 0.000 1.153 413 T CB -0.890 67.938 68.868 -0.067 0.000 0.863 413 T HN 0.438 nan 8.240 nan 0.000 0.428 414 N N 0.000 118.596 118.700 -0.173 0.000 1.763 414 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 414 N CA 0.000 52.935 53.050 -0.191 0.000 0.885 414 N CB 0.000 38.315 38.487 -0.286 0.000 1.341 414 N HN 0.000 nan 8.380 nan 0.000 0.667