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 1tve_1_A DATA FIRST_RESID 2 DATA SEQUENCE STKVVNVAVI GAGVVGSAFL DQLLAMKSTI TYNLVLLAEA ERSLISKDFS DATA SEQUENCE PLNVGSDWKA ALAASTTKTL PLDDLIAHLK TSPKPVILVD NTSSAYIAGF DATA SEQUENCE YTKFVENGIS IATPNKKAFS SDLATWKALF SNKPTNGFVY HEATVGAGLP DATA SEQUENCE IISFLREIIQ TGDEVEKIEG IFSGTLSYIF NEFSTSQAND VKFSDVVKVA DATA SEQUENCE KKLGYTEPDP RDDLNGLDVA RKVTIVGRIS GVEVESPTSF PVQSLIPKPL DATA SEQUENCE ESVKSADEFL EKLSDYDKDL TQLKKEAATE NKVLRFIGKV DVATKSVSVG DATA SEQUENCE IEKYDYSHPF ASLKGSDNVI SIKTKRYTNP VVIQGAGAGA AVTAAGVLGD DATA SEQUENCE VIKIAQRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 3 T N 1.681 116.226 114.554 -0.015 0.000 3.253 3 T HA 0.473 4.823 4.350 -0.000 0.000 0.391 3 T C -0.159 174.518 174.700 -0.038 0.000 1.527 3 T CA -0.371 61.718 62.100 -0.019 0.000 1.268 3 T CB -0.378 68.488 68.868 -0.002 0.000 1.126 3 T HN 0.491 nan 8.240 nan 0.000 0.620 4 K N 2.181 122.547 120.400 -0.057 0.000 2.397 4 K HA 0.279 4.598 4.320 -0.000 0.000 0.202 4 K C -0.220 176.315 176.600 -0.108 0.000 1.022 4 K CA -0.106 56.121 56.287 -0.099 0.000 1.141 4 K CB 0.880 33.323 32.500 -0.096 0.000 0.857 4 K HN 0.358 nan 8.250 nan 0.000 0.514 5 V N 1.591 121.464 119.914 -0.069 0.000 2.334 5 V HA 0.340 4.459 4.120 -0.000 0.000 0.281 5 V C -0.727 175.344 176.094 -0.038 0.000 1.016 5 V CA -0.914 61.352 62.300 -0.056 0.000 0.832 5 V CB 1.487 33.285 31.823 -0.042 0.000 0.999 5 V HN -0.139 nan 8.190 nan 0.000 0.439 6 V N 5.153 125.054 119.914 -0.021 0.000 2.711 6 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 6 V C -0.851 175.277 176.094 0.057 0.000 1.097 6 V CA -0.491 61.825 62.300 0.027 0.000 0.906 6 V CB 2.481 34.360 31.823 0.093 0.000 1.015 6 V HN 0.953 nan 8.190 nan 0.000 0.427 7 N N 4.194 122.898 118.700 0.008 0.000 2.498 7 N HA 0.727 5.467 4.740 -0.000 0.000 0.287 7 N C -0.972 174.568 175.510 0.049 0.000 1.097 7 N CA -0.360 52.698 53.050 0.013 0.000 0.973 7 N CB 2.025 40.453 38.487 -0.098 0.000 1.153 7 N HN 0.508 nan 8.380 nan 0.000 0.472 8 V N 0.328 120.291 119.914 0.083 0.000 2.735 8 V HA 0.813 4.932 4.120 -0.000 0.000 0.310 8 V C -0.481 175.657 176.094 0.075 0.000 1.061 8 V CA -1.046 61.300 62.300 0.076 0.000 0.913 8 V CB 1.679 33.557 31.823 0.092 0.000 1.005 8 V HN 0.773 nan 8.190 nan 0.000 0.428 9 A N 3.603 126.449 122.820 0.043 0.000 2.303 9 A HA 0.835 5.154 4.320 -0.000 0.000 0.320 9 A C -0.864 176.719 177.584 -0.002 0.000 1.192 9 A CA -0.529 51.528 52.037 0.032 0.000 0.821 9 A CB 1.370 20.385 19.000 0.025 0.000 1.188 9 A HN 0.711 nan 8.150 nan 0.000 0.492 10 V N 4.627 124.552 119.914 0.017 0.000 2.357 10 V HA 0.355 4.474 4.120 -0.000 0.000 0.284 10 V C -0.296 175.782 176.094 -0.026 0.000 1.018 10 V CA -0.119 62.178 62.300 -0.005 0.000 0.841 10 V CB 1.040 32.910 31.823 0.079 0.000 0.991 10 V HN 0.766 nan 8.190 nan 0.000 0.437 11 I N 4.446 124.979 120.570 -0.062 0.000 2.339 11 I HA 0.748 4.917 4.170 -0.000 0.000 0.290 11 I C 0.666 176.757 176.117 -0.043 0.000 0.994 11 I CA -0.150 61.129 61.300 -0.034 0.000 1.191 11 I CB 1.566 39.550 38.000 -0.027 0.000 1.343 11 I HN 0.856 nan 8.210 nan 0.000 0.458 12 G N 4.640 113.430 108.800 -0.017 0.000 2.895 12 G HA2 0.172 4.132 3.960 -0.000 0.000 0.686 12 G HA3 0.172 4.132 3.960 -0.000 0.000 0.686 12 G C -0.488 174.394 174.900 -0.031 0.000 1.108 12 G CA -0.275 44.817 45.100 -0.012 0.000 0.761 12 G HN 1.098 nan 8.290 nan 0.000 0.611 13 A N 1.131 123.949 122.820 -0.003 0.000 2.958 13 A HA 0.773 5.093 4.320 -0.000 0.000 0.214 13 A C 1.489 179.116 177.584 0.070 0.000 0.902 13 A CA 0.941 52.963 52.037 -0.025 0.000 1.136 13 A CB -0.117 18.830 19.000 -0.089 0.000 1.250 13 A HN 2.263 nan 8.150 nan 0.000 0.497 14 G N -0.233 108.602 108.800 0.058 0.000 2.547 14 G HA2 0.176 4.136 3.960 -0.000 0.000 0.214 14 G HA3 0.176 4.136 3.960 -0.000 0.000 0.214 14 G C 1.039 175.992 174.900 0.087 0.000 1.254 14 G CA 1.972 47.116 45.100 0.075 0.000 0.817 14 G HN 0.544 nan 8.290 nan 0.000 0.551 15 V N -0.476 119.475 119.914 0.062 0.000 3.668 15 V HA 0.045 4.165 4.120 -0.000 0.000 0.199 15 V C 2.650 178.780 176.094 0.060 0.000 1.241 15 V CA 0.667 63.005 62.300 0.063 0.000 1.308 15 V CB 0.139 31.984 31.823 0.037 0.000 1.411 15 V HN 0.321 nan 8.190 nan 0.000 0.535 16 V N 0.296 120.235 119.914 0.042 0.000 2.867 16 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 16 V C 1.969 178.100 176.094 0.061 0.000 1.099 16 V CA 2.445 64.773 62.300 0.046 0.000 1.122 16 V CB -1.283 30.556 31.823 0.027 0.000 0.708 16 V HN 0.488 nan 8.190 nan 0.000 0.490 17 G N -0.081 108.739 108.800 0.033 0.000 2.426 17 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 17 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 17 G C 1.626 176.511 174.900 -0.026 0.000 1.156 17 G CA 0.841 45.949 45.100 0.013 0.000 0.802 17 G HN 0.545 nan 8.290 nan 0.000 0.534 18 S N 1.115 116.819 115.700 0.005 0.000 2.368 18 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 18 S C 2.738 177.387 174.600 0.083 0.000 1.029 18 S CA 1.123 59.353 58.200 0.050 0.000 0.988 18 S CB -0.244 63.137 63.200 0.302 0.000 0.838 18 S HN 0.523 nan 8.310 nan 0.000 0.462 19 A N 0.892 123.768 122.820 0.093 0.000 1.929 19 A HA 0.038 4.357 4.320 -0.000 0.000 0.216 19 A C 1.858 179.462 177.584 0.033 0.000 1.176 19 A CA 1.004 53.087 52.037 0.078 0.000 0.628 19 A CB -0.794 18.249 19.000 0.072 0.000 0.816 19 A HN 0.489 nan 8.150 nan 0.000 0.444 20 F N 0.969 120.868 119.950 -0.085 0.000 2.126 20 F HA -0.182 4.345 4.527 0.000 0.000 0.299 20 F C 1.772 177.480 175.800 -0.154 0.000 1.096 20 F CA 1.773 59.705 58.000 -0.114 0.000 1.255 20 F CB -0.259 38.665 39.000 -0.127 0.000 0.997 20 F HN 0.154 nan 8.300 nan 0.000 0.479 21 L N -0.239 120.738 121.223 -0.410 0.000 2.023 21 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 21 L C 2.293 178.964 176.870 -0.332 0.000 1.073 21 L CA 1.337 55.836 54.840 -0.569 0.000 0.745 21 L CB -1.066 40.478 42.059 -0.859 0.000 0.900 21 L HN 0.011 nan 8.230 nan 0.000 0.435 22 D N 0.133 120.474 120.400 -0.098 0.000 2.170 22 D HA -0.251 4.388 4.640 -0.000 0.000 0.193 22 D C 2.261 178.536 176.300 -0.041 0.000 1.004 22 D CA 1.525 55.568 54.000 0.072 0.000 0.860 22 D CB -0.130 40.754 40.800 0.140 0.000 0.931 22 D HN 0.459 nan 8.370 nan 0.000 0.448 23 Q N -0.512 119.209 119.800 -0.132 0.000 2.089 23 Q HA -0.019 4.320 4.340 -0.000 0.000 0.195 23 Q C 2.227 178.097 176.000 -0.216 0.000 0.963 23 Q CA 0.116 55.833 55.803 -0.144 0.000 0.834 23 Q CB -0.112 28.548 28.738 -0.129 0.000 0.906 23 Q HN 0.139 nan 8.270 nan 0.000 0.452 24 L N 0.753 121.720 121.223 -0.427 0.000 2.089 24 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 24 L C 1.661 178.417 176.870 -0.190 0.000 1.079 24 L CA 1.787 56.362 54.840 -0.443 0.000 0.758 24 L CB -0.322 41.279 42.059 -0.764 0.000 0.891 24 L HN 0.205 nan 8.230 nan 0.000 0.433 25 L N -1.239 119.901 121.223 -0.139 0.000 2.121 25 L HA 0.065 4.404 4.340 -0.000 0.000 0.200 25 L C 2.428 179.290 176.870 -0.014 0.000 1.077 25 L CA 0.836 55.651 54.840 -0.041 0.000 0.766 25 L CB -0.848 41.206 42.059 -0.009 0.000 0.931 25 L HN 0.233 nan 8.230 nan 0.000 0.452 26 A N -0.424 122.387 122.820 -0.016 0.000 2.259 26 A HA -0.147 4.173 4.320 -0.000 0.000 0.212 26 A C 1.471 179.051 177.584 -0.006 0.000 1.178 26 A CA 0.567 52.602 52.037 -0.003 0.000 0.734 26 A CB -0.570 18.430 19.000 0.001 0.000 0.774 26 A HN 0.331 nan 8.150 nan 0.000 0.481 27 M N 1.276 120.868 119.600 -0.013 0.000 2.775 27 M HA 0.173 4.653 4.480 -0.000 0.000 0.313 27 M C -0.760 175.559 176.300 0.031 0.000 1.429 27 M CA -0.007 55.295 55.300 0.003 0.000 1.494 27 M CB -0.606 31.989 32.600 -0.008 0.000 1.274 27 M HN -0.027 nan 8.290 nan 0.000 0.491 28 K N 2.682 123.093 120.400 0.018 0.000 2.412 28 K HA 0.165 4.484 4.320 -0.000 0.000 0.284 28 K C -0.249 176.362 176.600 0.019 0.000 1.046 28 K CA 0.169 56.465 56.287 0.014 0.000 0.999 28 K CB 0.438 32.941 32.500 0.005 0.000 0.941 28 K HN 0.709 nan 8.250 nan 0.000 0.474 29 S N -0.150 115.557 115.700 0.012 0.000 2.638 29 S HA 0.270 4.740 4.470 -0.000 0.000 0.274 29 S C 0.773 175.349 174.600 -0.040 0.000 1.157 29 S CA -0.650 57.552 58.200 0.003 0.000 0.826 29 S CB 1.458 64.688 63.200 0.051 0.000 1.139 29 S HN 0.442 nan 8.310 nan 0.000 0.474 30 T N 0.480 115.005 114.554 -0.047 0.000 2.812 30 T HA 0.150 4.500 4.350 -0.000 0.000 0.264 30 T C 0.978 175.609 174.700 -0.114 0.000 1.042 30 T CA 0.988 63.051 62.100 -0.063 0.000 1.140 30 T CB -0.923 67.918 68.868 -0.045 0.000 0.870 30 T HN 0.539 nan 8.240 nan 0.000 0.445 31 I N 1.127 121.590 120.570 -0.179 0.000 3.138 31 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 31 I C -0.143 175.713 176.117 -0.435 0.000 1.148 31 I CA -0.584 60.528 61.300 -0.313 0.000 1.315 31 I CB 0.469 38.212 38.000 -0.430 0.000 1.426 31 I HN -0.034 nan 8.210 nan 0.000 0.615 32 T N 2.101 116.378 114.554 -0.462 0.000 2.809 32 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 32 T C -1.023 173.444 174.700 -0.389 0.000 0.992 32 T CA -0.297 61.593 62.100 -0.350 0.000 0.957 32 T CB 0.432 69.204 68.868 -0.159 0.000 0.942 32 T HN 0.216 nan 8.240 nan 0.000 0.439 33 Y N 2.708 123.004 120.300 -0.007 0.000 2.342 33 Y HA 0.402 4.952 4.550 -0.000 0.000 0.338 33 Y C 0.564 176.464 175.900 -0.000 0.000 0.965 33 Y CA -1.443 56.655 58.100 -0.004 0.000 1.159 33 Y CB 0.803 39.256 38.460 -0.010 0.000 1.157 33 Y HN 0.469 nan 8.280 nan 0.000 0.486 34 N N 3.969 122.758 118.700 0.149 0.000 2.437 34 N HA 0.169 4.908 4.740 -0.000 0.000 0.259 34 N C -1.083 174.493 175.510 0.109 0.000 0.983 34 N CA -0.648 52.463 53.050 0.101 0.000 0.937 34 N CB 2.188 40.717 38.487 0.070 0.000 1.122 34 N HN 0.534 nan 8.380 nan 0.000 0.499 35 L N 4.415 125.694 121.223 0.094 0.000 2.401 35 L HA 0.083 4.423 4.340 -0.000 0.000 0.283 35 L C 1.171 178.106 176.870 0.107 0.000 1.151 35 L CA -0.043 54.849 54.840 0.086 0.000 0.942 35 L CB 0.010 42.100 42.059 0.051 0.000 1.283 35 L HN 0.411 nan 8.230 nan 0.000 0.442 36 V N 3.113 123.112 119.914 0.142 0.000 3.217 36 V HA 0.172 4.291 4.120 -0.000 0.000 0.264 36 V C 0.557 176.739 176.094 0.147 0.000 1.135 36 V CA 0.755 63.180 62.300 0.208 0.000 1.142 36 V CB -0.839 31.221 31.823 0.396 0.000 0.754 36 V HN 0.633 nan 8.190 nan 0.000 0.484 37 L N 0.174 121.458 121.223 0.102 0.000 2.666 37 L HA 0.568 4.908 4.340 -0.000 0.000 0.259 37 L C -1.981 174.922 176.870 0.055 0.000 0.919 37 L CA -0.814 54.068 54.840 0.070 0.000 0.927 37 L CB 2.139 44.227 42.059 0.047 0.000 1.423 37 L HN 0.112 nan 8.230 nan 0.000 0.426 38 L N 5.059 126.314 121.223 0.053 0.000 2.353 38 L HA 0.826 5.166 4.340 -0.000 0.000 0.270 38 L C -0.698 176.201 176.870 0.049 0.000 1.003 38 L CA -0.095 54.769 54.840 0.040 0.000 0.862 38 L CB 1.367 43.452 42.059 0.043 0.000 1.221 38 L HN 0.627 nan 8.230 nan 0.000 0.430 39 A N 3.818 126.662 122.820 0.040 0.000 2.394 39 A HA 0.689 5.009 4.320 -0.000 0.000 0.333 39 A C -0.512 177.098 177.584 0.044 0.000 1.397 39 A CA -0.495 51.570 52.037 0.047 0.000 0.884 39 A CB 0.313 19.342 19.000 0.049 0.000 1.147 39 A HN 0.598 nan 8.150 nan 0.000 0.505 40 E N 2.545 122.778 120.200 0.055 0.000 2.204 40 E HA 0.709 5.058 4.350 -0.000 0.000 0.276 40 E C 0.973 177.606 176.600 0.055 0.000 0.974 40 E CA 0.476 56.910 56.400 0.057 0.000 0.815 40 E CB 1.383 31.133 29.700 0.082 0.000 1.119 40 E HN 1.463 nan 8.360 nan 0.000 0.393 41 A N 4.443 127.293 122.820 0.049 0.000 5.236 41 A HA -0.393 3.926 4.320 -0.000 0.000 0.362 41 A C 1.377 178.985 177.584 0.040 0.000 1.578 41 A CA 2.600 54.663 52.037 0.043 0.000 0.710 41 A CB -1.611 17.414 19.000 0.041 0.000 1.528 41 A HN 0.834 nan 8.150 nan 0.000 0.421 42 E N -0.384 119.838 120.200 0.037 0.000 2.152 42 E HA 0.068 4.417 4.350 -0.000 0.000 0.195 42 E C 0.575 177.198 176.600 0.037 0.000 0.934 42 E CA -0.089 56.330 56.400 0.032 0.000 0.869 42 E CB -0.272 29.443 29.700 0.024 0.000 0.842 42 E HN 0.552 nan 8.360 nan 0.000 0.472 43 R N 2.082 122.607 120.500 0.041 0.000 2.446 43 R HA 0.265 4.605 4.340 -0.000 0.000 0.325 43 R C -0.158 176.176 176.300 0.057 0.000 0.997 43 R CA 0.206 56.334 56.100 0.047 0.000 1.010 43 R CB 0.230 30.561 30.300 0.051 0.000 0.946 43 R HN 0.097 nan 8.270 nan 0.000 0.422 44 S N 2.190 117.922 115.700 0.053 0.000 2.798 44 S HA 0.636 5.106 4.470 -0.000 0.000 0.312 44 S C 0.136 174.772 174.600 0.061 0.000 1.122 44 S CA -0.703 57.532 58.200 0.058 0.000 0.949 44 S CB 1.563 64.793 63.200 0.051 0.000 1.235 44 S HN 0.493 nan 8.310 nan 0.000 0.552 45 L N 1.666 122.928 121.223 0.064 0.000 2.574 45 L HA 0.461 4.801 4.340 -0.000 0.000 0.258 45 L C -0.440 176.466 176.870 0.061 0.000 1.520 45 L CA -0.004 54.875 54.840 0.066 0.000 0.775 45 L CB 0.428 42.538 42.059 0.084 0.000 1.028 45 L HN 0.550 nan 8.230 nan 0.000 0.516 46 I N -0.415 120.187 120.570 0.052 0.000 3.138 46 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 46 I C 0.399 176.542 176.117 0.043 0.000 1.148 46 I CA 0.477 61.810 61.300 0.054 0.000 1.315 46 I CB 1.573 39.608 38.000 0.059 0.000 1.426 46 I HN 0.353 nan 8.210 nan 0.000 0.615 47 S N 5.021 120.742 115.700 0.036 0.000 2.389 47 S HA 0.257 4.727 4.470 -0.000 0.000 0.201 47 S C 0.665 175.231 174.600 -0.056 0.000 1.422 47 S CA -0.792 57.425 58.200 0.029 0.000 1.216 47 S CB 0.346 63.606 63.200 0.100 0.000 1.130 47 S HN 0.655 nan 8.310 nan 0.000 0.465 48 K N 2.181 122.525 120.400 -0.093 0.000 2.034 48 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 48 K C 1.509 178.051 176.600 -0.097 0.000 1.051 48 K CA 2.018 58.195 56.287 -0.185 0.000 0.931 48 K CB -0.535 31.887 32.500 -0.130 0.000 0.715 48 K HN 0.737 nan 8.250 nan 0.000 0.446 49 D N -0.264 120.141 120.400 0.009 0.000 2.203 49 D HA -0.221 4.418 4.640 -0.000 0.000 0.199 49 D C 0.190 176.626 176.300 0.227 0.000 0.997 49 D CA 0.635 54.688 54.000 0.088 0.000 0.863 49 D CB -0.114 40.732 40.800 0.076 0.000 0.928 49 D HN 0.344 nan 8.370 nan 0.000 0.458 50 F N -0.262 119.740 119.950 0.086 0.000 3.030 50 F HA -0.278 4.249 4.527 -0.001 0.000 0.309 50 F C -0.429 175.408 175.800 0.061 0.000 0.941 50 F CA 0.093 58.149 58.000 0.094 0.000 1.082 50 F CB -1.410 37.655 39.000 0.108 0.000 1.113 50 F HN 0.134 nan 8.300 nan 0.000 0.716 51 S N -0.862 114.992 115.700 0.257 0.000 2.564 51 S HA 0.765 5.234 4.470 -0.000 0.000 0.274 51 S C -2.813 171.864 174.600 0.128 0.000 1.124 51 S CA -1.814 56.476 58.200 0.151 0.000 0.869 51 S CB 2.658 65.922 63.200 0.108 0.000 1.105 51 S HN -0.098 nan 8.310 nan 0.000 0.472 52 P HA -0.035 nan 4.420 nan 0.000 0.264 52 P C -0.314 177.034 177.300 0.081 0.000 1.156 52 P CA 0.367 63.517 63.100 0.083 0.000 0.756 52 P CB 0.206 31.943 31.700 0.061 0.000 0.764 53 L N 3.334 124.605 121.223 0.081 0.000 2.470 53 L HA 0.138 4.478 4.340 -0.000 0.000 0.243 53 L C 1.286 178.196 176.870 0.066 0.000 1.227 53 L CA 0.065 54.951 54.840 0.076 0.000 0.824 53 L CB 0.267 42.374 42.059 0.081 0.000 1.175 53 L HN 0.388 nan 8.230 nan 0.000 0.503 54 N N 0.525 119.263 118.700 0.064 0.000 2.806 54 N HA 0.143 4.883 4.740 -0.000 0.000 0.315 54 N C 0.234 175.782 175.510 0.064 0.000 1.738 54 N CA 0.131 53.215 53.050 0.056 0.000 0.993 54 N CB 1.141 39.656 38.487 0.046 0.000 1.324 54 N HN 0.454 nan 8.380 nan 0.000 0.493 55 V N -3.340 116.622 119.914 0.081 0.000 3.431 55 V HA 0.431 4.551 4.120 -0.000 0.000 0.255 55 V C 1.177 177.336 176.094 0.107 0.000 1.403 55 V CA 0.577 62.939 62.300 0.103 0.000 1.101 55 V CB -0.208 31.708 31.823 0.156 0.000 0.891 55 V HN 0.337 nan 8.190 nan 0.000 0.446 56 G N 1.515 110.374 108.800 0.098 0.000 2.578 56 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.284 56 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.284 56 G C 0.435 175.419 174.900 0.139 0.000 1.283 56 G CA 0.414 45.568 45.100 0.090 0.000 0.944 56 G HN 0.999 nan 8.290 nan 0.000 0.558 57 S N 1.396 117.161 115.700 0.109 0.000 2.967 57 S HA 0.346 4.816 4.470 -0.000 0.000 0.254 57 S C -0.144 174.494 174.600 0.065 0.000 1.089 57 S CA 1.029 59.313 58.200 0.140 0.000 1.183 57 S CB -0.287 62.962 63.200 0.081 0.000 0.848 57 S HN 0.510 nan 8.310 nan 0.000 0.477 58 D N 0.728 121.165 120.400 0.060 0.000 2.968 58 D HA 0.133 4.773 4.640 -0.000 0.000 0.301 58 D C 0.630 176.896 176.300 -0.057 0.000 1.226 58 D CA -0.471 53.473 54.000 -0.093 0.000 0.746 58 D CB 0.120 40.888 40.800 -0.053 0.000 1.278 58 D HN 0.492 nan 8.370 nan 0.000 0.544 59 W N 0.079 121.384 121.300 0.008 0.000 3.197 59 W HA 0.236 4.896 4.660 -0.000 0.000 0.274 59 W C 1.365 177.893 176.519 0.015 0.000 1.297 59 W CA -0.273 57.080 57.345 0.014 0.000 1.662 59 W CB -0.276 29.195 29.460 0.018 0.000 1.106 59 W HN -0.006 nan 8.180 nan 0.000 0.663 60 K N 2.739 122.734 120.400 -0.676 0.000 1.980 60 K HA -0.203 4.116 4.320 -0.000 0.000 0.223 60 K C 2.323 178.820 176.600 -0.173 0.000 1.052 60 K CA 3.419 59.364 56.287 -0.571 0.000 0.974 60 K CB -0.979 31.180 32.500 -0.568 0.000 0.734 60 K HN 0.030 nan 8.250 nan 0.000 0.447 61 A N -0.395 122.346 122.820 -0.132 0.000 2.081 61 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 61 A C 2.180 179.762 177.584 -0.003 0.000 1.158 61 A CA 1.231 53.238 52.037 -0.051 0.000 0.724 61 A CB -0.609 18.358 19.000 -0.056 0.000 0.826 61 A HN 0.434 nan 8.150 nan 0.000 0.463 62 A N 0.032 122.856 122.820 0.007 0.000 1.917 62 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 62 A C 2.082 179.712 177.584 0.077 0.000 1.182 62 A CA 1.955 54.021 52.037 0.049 0.000 0.633 62 A CB -0.515 18.532 19.000 0.079 0.000 0.819 62 A HN 0.748 nan 8.150 nan 0.000 0.448 63 L N -1.024 120.268 121.223 0.115 0.000 2.162 63 L HA 0.222 4.562 4.340 -0.000 0.000 0.205 63 L C 2.558 179.479 176.870 0.085 0.000 1.086 63 L CA 1.728 56.643 54.840 0.125 0.000 0.778 63 L CB -0.877 41.302 42.059 0.201 0.000 0.928 63 L HN 0.330 nan 8.230 nan 0.000 0.446 64 A N 0.262 123.122 122.820 0.066 0.000 1.829 64 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 64 A C 2.455 180.057 177.584 0.031 0.000 1.207 64 A CA 2.411 54.472 52.037 0.041 0.000 0.622 64 A CB -1.531 17.479 19.000 0.015 0.000 0.846 64 A HN 0.565 nan 8.150 nan 0.000 0.447 65 A N -0.478 122.355 122.820 0.021 0.000 1.848 65 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 65 A C 1.775 179.374 177.584 0.024 0.000 1.220 65 A CA 2.017 54.064 52.037 0.017 0.000 0.645 65 A CB -1.554 17.453 19.000 0.013 0.000 0.842 65 A HN 1.616 nan 8.150 nan 0.000 0.451 66 S N 0.233 115.952 115.700 0.031 0.000 4.667 66 S HA -0.098 4.371 4.470 -0.000 0.000 0.551 66 S C 0.912 175.528 174.600 0.027 0.000 0.855 66 S CA 0.886 59.106 58.200 0.033 0.000 1.181 66 S CB -0.610 62.618 63.200 0.047 0.000 1.890 66 S HN 1.335 nan 8.310 nan 0.000 0.374 67 T N 2.767 117.333 114.554 0.020 0.000 3.584 67 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 67 T C 0.415 175.124 174.700 0.016 0.000 1.103 67 T CA 0.007 62.117 62.100 0.016 0.000 0.977 67 T CB -0.655 68.219 68.868 0.011 0.000 1.044 67 T HN 0.547 nan 8.240 nan 0.000 0.589 68 T N 2.457 117.024 114.554 0.022 0.000 2.767 68 T HA 0.391 4.740 4.350 -0.000 0.000 0.284 68 T C -0.028 174.686 174.700 0.024 0.000 0.973 68 T CA -0.750 61.362 62.100 0.021 0.000 0.996 68 T CB 1.394 70.278 68.868 0.026 0.000 0.927 68 T HN 0.307 nan 8.240 nan 0.000 0.456 69 K N 1.972 122.383 120.400 0.019 0.000 2.143 69 K HA 0.381 4.701 4.320 -0.000 0.000 0.272 69 K C 0.376 176.991 176.600 0.025 0.000 1.001 69 K CA -0.553 55.746 56.287 0.020 0.000 0.915 69 K CB 0.770 33.278 32.500 0.013 0.000 1.047 69 K HN 0.453 nan 8.250 nan 0.000 0.458 70 T N 3.207 117.779 114.554 0.030 0.000 2.902 70 T HA 0.041 4.391 4.350 -0.000 0.000 0.301 70 T C 0.401 175.122 174.700 0.035 0.000 1.012 70 T CA -0.130 61.992 62.100 0.037 0.000 1.151 70 T CB 0.076 68.968 68.868 0.041 0.000 0.946 70 T HN 0.259 nan 8.240 nan 0.000 0.542 71 L N 5.708 126.956 121.223 0.043 0.000 2.456 71 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 71 L C -1.782 175.109 176.870 0.036 0.000 1.189 71 L CA -1.871 52.994 54.840 0.043 0.000 0.846 71 L CB -0.097 42.005 42.059 0.071 0.000 1.111 71 L HN 0.407 nan 8.230 nan 0.000 0.475 72 P HA 0.048 nan 4.420 nan 0.000 0.271 72 P C 0.652 177.941 177.300 -0.019 0.000 1.216 72 P CA -0.239 62.864 63.100 0.006 0.000 0.771 72 P CB 0.889 32.590 31.700 0.001 0.000 0.864 73 L N 2.497 123.679 121.223 -0.069 0.000 1.971 73 L HA -0.253 4.086 4.340 -0.000 0.000 0.215 73 L C 1.803 178.566 176.870 -0.179 0.000 1.072 73 L CA 2.046 56.794 54.840 -0.154 0.000 0.758 73 L CB -0.444 41.396 42.059 -0.364 0.000 0.889 73 L HN 0.392 nan 8.230 nan 0.000 0.433 74 D N -0.666 119.641 120.400 -0.156 0.000 2.271 74 D HA -0.226 4.414 4.640 -0.000 0.000 0.207 74 D C 1.505 177.776 176.300 -0.048 0.000 0.983 74 D CA 1.380 55.339 54.000 -0.067 0.000 0.878 74 D CB 0.043 40.844 40.800 0.002 0.000 0.920 74 D HN 0.444 nan 8.370 nan 0.000 0.479 75 D N -0.833 119.545 120.400 -0.036 0.000 2.366 75 D HA -0.028 4.611 4.640 -0.000 0.000 0.205 75 D C 1.875 178.191 176.300 0.027 0.000 1.022 75 D CA -0.048 53.950 54.000 -0.003 0.000 0.868 75 D CB 0.243 41.046 40.800 0.005 0.000 0.953 75 D HN 0.240 nan 8.370 nan 0.000 0.514 76 L N 1.168 122.395 121.223 0.006 0.000 2.072 76 L HA 0.015 4.354 4.340 -0.000 0.000 0.205 76 L C 2.124 179.009 176.870 0.024 0.000 1.079 76 L CA 1.177 56.051 54.840 0.057 0.000 0.752 76 L CB -0.375 41.731 42.059 0.078 0.000 0.906 76 L HN -0.116 nan 8.230 nan 0.000 0.436 77 I N -0.429 120.053 120.570 -0.147 0.000 2.264 77 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 77 I C 2.530 178.626 176.117 -0.034 0.000 1.111 77 I CA 1.144 62.314 61.300 -0.216 0.000 1.382 77 I CB -0.692 37.074 38.000 -0.390 0.000 1.060 77 I HN 0.345 nan 8.210 nan 0.000 0.418 78 A N 0.172 122.993 122.820 0.001 0.000 1.841 78 A HA -0.282 4.037 4.320 -0.000 0.000 0.214 78 A C 2.258 179.927 177.584 0.142 0.000 1.195 78 A CA 1.874 53.941 52.037 0.051 0.000 0.611 78 A CB -1.257 17.762 19.000 0.032 0.000 0.835 78 A HN 0.563 nan 8.150 nan 0.000 0.443 79 H N -0.107 118.983 119.070 0.033 0.000 2.325 79 H HA -0.195 4.361 4.556 -0.000 0.000 0.293 79 H C 1.820 177.259 175.328 0.185 0.000 1.106 79 H CA 1.870 57.949 56.048 0.052 0.000 1.247 79 H CB -0.180 29.577 29.762 -0.008 0.000 1.359 79 H HN 0.410 nan 8.280 nan 0.000 0.488 80 L N 0.524 121.907 121.223 0.266 0.000 2.156 80 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 80 L C 2.570 179.550 176.870 0.184 0.000 1.095 80 L CA 0.990 55.979 54.840 0.247 0.000 0.770 80 L CB -0.328 41.821 42.059 0.151 0.000 0.914 80 L HN 0.227 nan 8.230 nan 0.000 0.439 81 K N 0.056 120.537 120.400 0.135 0.000 2.228 81 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 81 K C 0.756 177.410 176.600 0.090 0.000 1.045 81 K CA 1.646 57.981 56.287 0.081 0.000 0.931 81 K CB -0.504 32.029 32.500 0.056 0.000 0.727 81 K HN 0.452 nan 8.250 nan 0.000 0.458 82 T N -1.330 113.323 114.554 0.166 0.000 3.154 82 T HA 0.375 4.724 4.350 -0.000 0.000 0.381 82 T C -0.581 174.278 174.700 0.265 0.000 1.368 82 T CA -0.735 61.466 62.100 0.169 0.000 1.155 82 T CB 1.211 70.181 68.868 0.171 0.000 1.120 82 T HN -0.079 nan 8.240 nan 0.000 0.570 83 S N 2.588 118.296 115.700 0.014 0.000 2.570 83 S HA 0.717 5.187 4.470 -0.000 0.000 0.286 83 S C -1.880 172.502 174.600 -0.364 0.000 1.099 83 S CA -1.361 56.571 58.200 -0.447 0.000 0.913 83 S CB 1.325 64.124 63.200 -0.669 0.000 1.085 83 S HN 0.378 nan 8.310 nan 0.000 0.480 84 P HA -0.010 nan 4.420 nan 0.000 0.211 84 P C -0.256 176.943 177.300 -0.169 0.000 0.969 84 P CA 1.000 63.964 63.100 -0.227 0.000 0.938 84 P CB 0.134 31.705 31.700 -0.214 0.000 0.603 85 K N -0.864 119.445 120.400 -0.151 0.000 2.209 85 K HA 0.368 4.688 4.320 -0.000 0.000 0.238 85 K C -2.255 174.283 176.600 -0.103 0.000 1.028 85 K CA -2.312 53.916 56.287 -0.098 0.000 0.935 85 K CB -1.174 31.287 32.500 -0.065 0.000 1.162 85 K HN -0.029 nan 8.250 nan 0.000 0.485 86 P HA -0.140 nan 4.420 nan 0.000 0.266 86 P C -0.711 176.564 177.300 -0.041 0.000 1.162 86 P CA 0.502 63.576 63.100 -0.043 0.000 0.758 86 P CB 0.333 32.029 31.700 -0.007 0.000 0.774 87 V N 4.652 124.543 119.914 -0.039 0.000 2.864 87 V HA 0.533 4.653 4.120 -0.000 0.000 0.314 87 V C 0.427 176.524 176.094 0.006 0.000 1.073 87 V CA -0.512 61.773 62.300 -0.025 0.000 0.956 87 V CB 1.982 33.778 31.823 -0.045 0.000 1.023 87 V HN 0.346 nan 8.190 nan 0.000 0.435 88 I N 3.018 123.598 120.570 0.015 0.000 2.934 88 I HA 0.568 4.738 4.170 -0.000 0.000 0.306 88 I C -1.473 174.617 176.117 -0.045 0.000 1.110 88 I CA -0.944 60.356 61.300 0.001 0.000 1.019 88 I CB 2.337 40.355 38.000 0.030 0.000 1.227 88 I HN 0.378 nan 8.210 nan 0.000 0.434 89 L N 4.420 125.571 121.223 -0.119 0.000 2.410 89 L HA 0.571 4.910 4.340 -0.000 0.000 0.270 89 L C -0.957 175.769 176.870 -0.240 0.000 0.983 89 L CA -0.325 54.384 54.840 -0.218 0.000 0.822 89 L CB 1.948 43.750 42.059 -0.428 0.000 1.285 89 L HN 0.322 nan 8.230 nan 0.000 0.409 90 V N 3.646 123.405 119.914 -0.257 0.000 2.446 90 V HA 0.186 4.305 4.120 -0.000 0.000 0.257 90 V C -0.266 175.627 176.094 -0.335 0.000 1.036 90 V CA -0.603 61.468 62.300 -0.382 0.000 1.196 90 V CB 0.421 31.834 31.823 -0.684 0.000 1.446 90 V HN 0.840 nan 8.190 nan 0.000 0.558 91 D N 2.045 122.312 120.400 -0.222 0.000 2.422 91 D HA -0.097 4.543 4.640 -0.000 0.000 0.283 91 D C 1.017 177.261 176.300 -0.094 0.000 1.428 91 D CA 0.522 54.456 54.000 -0.111 0.000 1.117 91 D CB 0.200 41.013 40.800 0.022 0.000 1.120 91 D HN 0.325 nan 8.370 nan 0.000 0.543 92 N N 2.460 121.082 118.700 -0.129 0.000 2.413 92 N HA -0.008 4.731 4.740 -0.000 0.000 0.207 92 N C 0.406 175.899 175.510 -0.028 0.000 1.206 92 N CA 0.204 53.193 53.050 -0.102 0.000 0.832 92 N CB 0.177 38.591 38.487 -0.121 0.000 1.037 92 N HN 0.604 nan 8.380 nan 0.000 0.467 93 T N -3.005 111.548 114.554 -0.002 0.000 2.876 93 T HA 0.404 4.754 4.350 -0.000 0.000 0.277 93 T C 1.184 175.906 174.700 0.036 0.000 0.997 93 T CA -0.429 61.683 62.100 0.019 0.000 0.966 93 T CB 1.441 70.323 68.868 0.024 0.000 1.312 93 T HN 0.009 nan 8.240 nan 0.000 0.598 94 S N -1.136 114.584 115.700 0.034 0.000 2.649 94 S HA 0.286 4.756 4.470 -0.000 0.000 0.246 94 S C 0.896 175.509 174.600 0.023 0.000 1.057 94 S CA -0.022 58.200 58.200 0.037 0.000 1.051 94 S CB -0.332 62.890 63.200 0.038 0.000 1.018 94 S HN 0.847 nan 8.310 nan 0.000 0.569 95 S N 1.404 117.119 115.700 0.025 0.000 2.558 95 S HA 0.424 4.894 4.470 -0.000 0.000 0.291 95 S C 1.191 175.791 174.600 -0.001 0.000 1.306 95 S CA 0.294 58.514 58.200 0.034 0.000 1.056 95 S CB 0.650 63.893 63.200 0.072 0.000 0.836 95 S HN 0.693 nan 8.310 nan 0.000 0.504 96 A N 4.578 127.408 122.820 0.017 0.000 2.195 96 A HA 0.142 4.462 4.320 -0.000 0.000 0.210 96 A C 1.540 179.138 177.584 0.024 0.000 1.165 96 A CA 0.283 52.305 52.037 -0.025 0.000 0.806 96 A CB -0.533 18.464 19.000 -0.005 0.000 0.847 96 A HN 0.992 nan 8.150 nan 0.000 0.482 97 Y N 1.030 121.298 120.300 -0.053 0.000 2.242 97 Y HA -0.120 4.430 4.550 -0.001 0.000 0.291 97 Y C 1.773 177.654 175.900 -0.033 0.000 1.137 97 Y CA 1.514 59.595 58.100 -0.031 0.000 1.181 97 Y CB -0.202 38.225 38.460 -0.056 0.000 0.989 97 Y HN 0.300 nan 8.280 nan 0.000 0.527 98 I N -0.282 120.190 120.570 -0.163 0.000 2.233 98 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 98 I C 2.614 178.589 176.117 -0.237 0.000 1.093 98 I CA 1.110 62.294 61.300 -0.194 0.000 1.380 98 I CB -0.899 37.070 38.000 -0.050 0.000 1.067 98 I HN 0.212 nan 8.210 nan 0.000 0.413 99 A N 1.267 123.746 122.820 -0.568 0.000 1.972 99 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 99 A C 2.397 179.596 177.584 -0.642 0.000 1.169 99 A CA 1.645 52.849 52.037 -1.387 0.000 0.635 99 A CB -1.372 16.943 19.000 -1.142 0.000 0.810 99 A HN 0.475 nan 8.150 nan 0.000 0.446 100 G N -1.741 106.921 108.800 -0.231 0.000 2.479 100 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 100 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 100 G C 0.669 175.582 174.900 0.021 0.000 1.115 100 G CA 0.769 45.845 45.100 -0.040 0.000 0.757 100 G HN 0.423 nan 8.290 nan 0.000 0.560 101 F N -0.370 119.483 119.950 -0.162 0.000 2.850 101 F HA 0.410 4.936 4.527 -0.000 0.000 0.306 101 F C 1.102 177.037 175.800 0.225 0.000 1.162 101 F CA -1.397 56.580 58.000 -0.039 0.000 1.327 101 F CB -0.053 38.872 39.000 -0.124 0.000 0.953 101 F HN 0.188 nan 8.300 nan 0.000 0.507 102 Y N -0.908 119.455 120.300 0.104 0.000 2.561 102 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 102 Y C 2.054 177.959 175.900 0.009 0.000 1.141 102 Y CA 0.438 58.582 58.100 0.074 0.000 1.303 102 Y CB 0.110 38.489 38.460 -0.134 0.000 1.015 102 Y HN 0.043 nan 8.280 nan 0.000 0.547 103 T N -0.215 114.393 114.554 0.090 0.000 2.770 103 T HA -0.126 4.223 4.350 -0.000 0.000 0.258 103 T C 1.727 176.419 174.700 -0.012 0.000 1.039 103 T CA 0.964 63.051 62.100 -0.021 0.000 1.143 103 T CB -0.074 68.731 68.868 -0.105 0.000 0.866 103 T HN 0.256 nan 8.240 nan 0.000 0.428 104 K N 0.652 121.028 120.400 -0.040 0.000 2.009 104 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 104 K C 2.048 178.624 176.600 -0.040 0.000 1.049 104 K CA 1.488 57.728 56.287 -0.078 0.000 0.929 104 K CB -0.588 31.836 32.500 -0.126 0.000 0.714 104 K HN 0.245 nan 8.250 nan 0.000 0.440 105 F N 1.241 121.207 119.950 0.027 0.000 2.043 105 F HA -0.328 4.198 4.527 -0.001 0.000 0.297 105 F C 2.512 178.283 175.800 -0.049 0.000 1.118 105 F CA 1.416 59.413 58.000 -0.005 0.000 1.202 105 F CB -0.641 38.350 39.000 -0.014 0.000 0.965 105 F HN -0.189 nan 8.300 nan 0.000 0.482 106 V N -0.534 119.463 119.914 0.137 0.000 2.358 106 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 106 V C 2.128 178.211 176.094 -0.017 0.000 1.047 106 V CA 1.697 64.004 62.300 0.012 0.000 1.035 106 V CB -0.586 31.207 31.823 -0.049 0.000 0.658 106 V HN 0.266 nan 8.190 nan 0.000 0.452 107 E N 0.687 120.876 120.200 -0.019 0.000 2.331 107 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 107 E C 1.034 177.616 176.600 -0.030 0.000 1.008 107 E CA 0.862 57.241 56.400 -0.035 0.000 0.843 107 E CB -0.493 29.181 29.700 -0.044 0.000 0.761 107 E HN 0.712 nan 8.360 nan 0.000 0.507 108 N N -0.358 118.332 118.700 -0.016 0.000 2.546 108 N HA 0.168 4.908 4.740 -0.000 0.000 0.286 108 N C 0.803 176.309 175.510 -0.006 0.000 1.259 108 N CA 0.178 53.221 53.050 -0.012 0.000 0.939 108 N CB 0.992 39.471 38.487 -0.013 0.000 1.243 108 N HN 0.112 nan 8.380 nan 0.000 0.511 109 G N 1.457 110.238 108.800 -0.033 0.000 2.693 109 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.240 109 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.240 109 G C 0.461 175.327 174.900 -0.057 0.000 1.102 109 G CA 0.189 45.251 45.100 -0.063 0.000 0.694 109 G HN 0.430 nan 8.290 nan 0.000 0.531 110 I N 2.105 122.681 120.570 0.011 0.000 2.996 110 I HA 0.055 4.224 4.170 -0.000 0.000 0.311 110 I C 0.852 176.961 176.117 -0.015 0.000 1.219 110 I CA 0.653 61.978 61.300 0.042 0.000 1.452 110 I CB 0.317 38.439 38.000 0.202 0.000 1.319 110 I HN 0.229 nan 8.210 nan 0.000 0.564 111 S N 6.701 122.382 115.700 -0.031 0.000 2.651 111 S HA 0.770 5.240 4.470 -0.000 0.000 0.291 111 S C -0.230 174.324 174.600 -0.078 0.000 1.141 111 S CA -0.594 57.595 58.200 -0.019 0.000 1.027 111 S CB 1.683 64.915 63.200 0.054 0.000 1.043 111 S HN 0.372 nan 8.310 nan 0.000 0.530 112 I N 0.352 120.878 120.570 -0.073 0.000 2.894 112 I HA 0.681 4.850 4.170 -0.000 0.000 0.302 112 I C -0.852 175.234 176.117 -0.053 0.000 1.188 112 I CA -1.023 60.169 61.300 -0.181 0.000 1.014 112 I CB 2.263 40.003 38.000 -0.433 0.000 1.242 112 I HN 0.685 nan 8.210 nan 0.000 0.430 113 A N 2.387 125.155 122.820 -0.086 0.000 3.158 113 A HA 0.553 4.873 4.320 -0.000 0.000 0.302 113 A C -0.542 177.009 177.584 -0.055 0.000 1.162 113 A CA -0.344 51.690 52.037 -0.006 0.000 0.824 113 A CB 0.948 19.937 19.000 -0.018 0.000 1.322 113 A HN 0.633 nan 8.150 nan 0.000 0.510 114 T N 1.806 116.382 114.554 0.037 0.000 2.929 114 T HA 0.664 5.014 4.350 -0.000 0.000 0.284 114 T C -2.134 172.671 174.700 0.175 0.000 1.014 114 T CA -1.831 60.330 62.100 0.101 0.000 1.051 114 T CB 1.461 70.485 68.868 0.260 0.000 1.028 114 T HN 0.267 nan 8.240 nan 0.000 0.485 115 P HA 0.170 nan 4.420 nan 0.000 0.267 115 P C -0.260 177.156 177.300 0.193 0.000 1.289 115 P CA -0.131 63.049 63.100 0.133 0.000 0.866 115 P CB -0.057 31.677 31.700 0.058 0.000 1.309 116 N N 0.784 119.636 118.700 0.253 0.000 2.408 116 N HA 0.089 4.829 4.740 -0.000 0.000 0.257 116 N C 1.101 176.829 175.510 0.363 0.000 1.064 116 N CA -0.228 52.965 53.050 0.239 0.000 0.952 116 N CB 0.804 39.392 38.487 0.169 0.000 1.093 116 N HN -0.274 nan 8.380 nan 0.000 0.490 117 K N 2.351 122.929 120.400 0.297 0.000 1.973 117 K HA -0.121 4.198 4.320 -0.000 0.000 0.212 117 K C 1.246 177.967 176.600 0.201 0.000 1.047 117 K CA 1.003 57.508 56.287 0.364 0.000 0.937 117 K CB 0.004 32.654 32.500 0.250 0.000 0.721 117 K HN 0.459 nan 8.250 nan 0.000 0.440 118 K N -0.187 120.250 120.400 0.062 0.000 2.413 118 K HA -0.361 3.959 4.320 -0.000 0.000 0.205 118 K C 2.012 178.525 176.600 -0.145 0.000 0.830 118 K CA 2.413 58.669 56.287 -0.052 0.000 0.991 118 K CB -1.408 31.022 32.500 -0.117 0.000 1.171 118 K HN 0.361 nan 8.250 nan 0.000 0.553 119 A N 0.333 122.918 122.820 -0.392 0.000 1.902 119 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 119 A C 2.214 179.577 177.584 -0.368 0.000 1.181 119 A CA 1.931 53.651 52.037 -0.529 0.000 0.623 119 A CB -0.745 17.743 19.000 -0.853 0.000 0.818 119 A HN 0.363 nan 8.150 nan 0.000 0.443 120 F N 0.445 120.490 119.950 0.159 0.000 2.710 120 F HA 0.018 4.545 4.527 -0.001 0.000 0.298 120 F C 2.280 178.290 175.800 0.350 0.000 1.137 120 F CA 0.902 59.123 58.000 0.369 0.000 1.444 120 F CB 0.113 39.277 39.000 0.273 0.000 1.111 120 F HN 0.305 nan 8.300 nan 0.000 0.580 121 S N -2.791 113.081 115.700 0.286 0.000 2.559 121 S HA 0.121 4.590 4.470 -0.000 0.000 0.226 121 S C 1.428 176.089 174.600 0.101 0.000 1.030 121 S CA 0.182 58.494 58.200 0.186 0.000 0.956 121 S CB -0.158 63.145 63.200 0.172 0.000 0.900 121 S HN 0.168 nan 8.310 nan 0.000 0.510 122 S N 1.991 117.729 115.700 0.063 0.000 2.211 122 S HA 0.119 4.589 4.470 -0.000 0.000 0.158 122 S C 0.467 175.087 174.600 0.033 0.000 1.361 122 S CA 0.453 58.666 58.200 0.022 0.000 2.285 122 S CB -0.742 62.443 63.200 -0.025 0.000 0.432 122 S HN 0.556 nan 8.310 nan 0.000 0.351 123 D N -0.337 120.076 120.400 0.022 0.000 2.362 123 D HA 0.092 4.732 4.640 -0.000 0.000 0.238 123 D C 0.578 176.923 176.300 0.076 0.000 1.212 123 D CA 0.125 54.145 54.000 0.032 0.000 0.902 123 D CB 0.481 41.288 40.800 0.012 0.000 1.180 123 D HN 0.242 nan 8.370 nan 0.000 0.445 124 L N 1.901 123.162 121.223 0.064 0.000 2.590 124 L HA 0.422 4.761 4.340 -0.000 0.000 0.227 124 L C 1.358 178.304 176.870 0.127 0.000 1.099 124 L CA 0.877 55.765 54.840 0.079 0.000 0.872 124 L CB -0.001 42.074 42.059 0.027 0.000 1.088 124 L HN 0.496 nan 8.230 nan 0.000 0.479 125 A N -1.993 120.885 122.820 0.095 0.000 2.303 125 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 125 A C 1.582 179.215 177.584 0.083 0.000 1.205 125 A CA 0.732 52.822 52.037 0.089 0.000 0.875 125 A CB -0.381 18.645 19.000 0.044 0.000 0.910 125 A HN 0.319 nan 8.150 nan 0.000 0.501 126 T N -1.102 113.503 114.554 0.084 0.000 3.169 126 T HA -0.016 4.333 4.350 -0.000 0.000 0.250 126 T C 1.035 175.780 174.700 0.075 0.000 1.111 126 T CA 0.153 62.271 62.100 0.030 0.000 1.010 126 T CB -0.208 68.652 68.868 -0.015 0.000 0.984 126 T HN 0.740 nan 8.240 nan 0.000 0.537 127 W N 1.620 122.910 121.300 -0.016 0.000 3.063 127 W HA 0.311 4.971 4.660 0.001 0.000 0.246 127 W C 0.001 176.576 176.519 0.093 0.000 1.145 127 W CA -0.078 57.296 57.345 0.048 0.000 1.510 127 W CB 0.336 29.893 29.460 0.161 0.000 0.904 127 W HN -0.072 nan 8.180 nan 0.000 0.679 128 K N 1.756 122.382 120.400 0.377 0.000 3.000 128 K HA 0.294 4.614 4.320 -0.000 0.000 0.265 128 K C 0.421 177.089 176.600 0.113 0.000 1.260 128 K CA 0.522 56.970 56.287 0.270 0.000 1.209 128 K CB 0.056 32.683 32.500 0.210 0.000 1.484 128 K HN 0.144 nan 8.250 nan 0.000 0.283 129 A N -0.213 122.625 122.820 0.029 0.000 1.920 129 A HA 0.013 4.333 4.320 -0.000 0.000 0.204 129 A C 1.065 178.565 177.584 -0.139 0.000 1.850 129 A CA -0.382 51.634 52.037 -0.035 0.000 1.593 129 A CB -0.300 18.677 19.000 -0.039 0.000 1.470 129 A HN 0.305 nan 8.150 nan 0.000 0.377 130 L N -0.193 120.843 121.223 -0.313 0.000 2.549 130 L HA 0.067 4.406 4.340 -0.000 0.000 0.230 130 L C 0.896 177.319 176.870 -0.745 0.000 1.162 130 L CA 1.266 55.770 54.840 -0.560 0.000 0.834 130 L CB -0.397 41.180 42.059 -0.804 0.000 0.947 130 L HN 0.518 nan 8.230 nan 0.000 0.452 131 F N -1.621 118.218 119.950 -0.186 0.000 2.817 131 F HA 0.121 4.648 4.527 -0.001 0.000 0.319 131 F C 1.409 177.172 175.800 -0.063 0.000 1.136 131 F CA -0.797 57.098 58.000 -0.175 0.000 1.177 131 F CB 0.494 39.305 39.000 -0.315 0.000 1.088 131 F HN -0.056 nan 8.300 nan 0.000 0.520 132 S N -0.668 115.086 115.700 0.091 0.000 2.606 132 S HA -0.013 4.457 4.470 -0.000 0.000 0.257 132 S C 0.575 175.222 174.600 0.079 0.000 1.327 132 S CA -0.525 57.723 58.200 0.079 0.000 0.984 132 S CB 0.702 63.926 63.200 0.040 0.000 0.941 132 S HN 0.471 nan 8.310 nan 0.000 0.576 133 N N -0.205 118.533 118.700 0.064 0.000 2.327 133 N HA 0.075 4.815 4.740 -0.000 0.000 0.231 133 N C -0.731 174.806 175.510 0.046 0.000 1.130 133 N CA -0.292 52.795 53.050 0.062 0.000 0.845 133 N CB -0.176 38.344 38.487 0.055 0.000 1.073 133 N HN 0.470 nan 8.380 nan 0.000 0.496 134 K N 1.869 122.289 120.400 0.032 0.000 2.292 134 K HA 0.127 4.446 4.320 -0.000 0.000 0.290 134 K C -1.727 174.876 176.600 0.006 0.000 1.083 134 K CA -1.477 54.818 56.287 0.013 0.000 0.918 134 K CB 1.320 33.820 32.500 -0.000 0.000 1.089 134 K HN 0.219 nan 8.250 nan 0.000 0.473 135 P HA -0.102 nan 4.420 nan 0.000 0.239 135 P C 0.466 177.738 177.300 -0.047 0.000 1.184 135 P CA 0.866 63.963 63.100 -0.006 0.000 0.760 135 P CB 0.250 31.956 31.700 0.011 0.000 0.884 136 T N -0.499 114.030 114.554 -0.042 0.000 3.014 136 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 136 T C 1.149 175.802 174.700 -0.079 0.000 1.078 136 T CA 0.376 62.444 62.100 -0.054 0.000 1.135 136 T CB -0.442 68.405 68.868 -0.036 0.000 0.895 136 T HN 0.362 nan 8.240 nan 0.000 0.480 137 N N 1.488 120.139 118.700 -0.081 0.000 2.413 137 N HA 0.353 5.093 4.740 -0.000 0.000 0.266 137 N C 0.477 175.882 175.510 -0.174 0.000 1.238 137 N CA -0.396 52.597 53.050 -0.096 0.000 0.972 137 N CB 0.560 39.006 38.487 -0.068 0.000 1.210 137 N HN 0.155 nan 8.380 nan 0.000 0.547 138 G N -1.154 107.547 108.800 -0.165 0.000 2.535 138 G HA2 0.463 4.423 3.960 -0.000 0.000 0.282 138 G HA3 0.463 4.423 3.960 -0.000 0.000 0.282 138 G C -0.740 174.054 174.900 -0.176 0.000 1.350 138 G CA -0.829 44.118 45.100 -0.255 0.000 1.039 138 G HN 0.477 nan 8.290 nan 0.000 0.509 139 F N -1.204 118.736 119.950 -0.017 0.000 2.397 139 F HA 0.513 5.040 4.527 -0.001 0.000 0.331 139 F C 0.049 175.800 175.800 -0.081 0.000 1.090 139 F CA -0.872 57.110 58.000 -0.031 0.000 1.065 139 F CB 2.419 41.472 39.000 0.089 0.000 1.184 139 F HN 0.025 nan 8.300 nan 0.000 0.499 140 V N 3.123 123.067 119.914 0.051 0.000 2.447 140 V HA 0.305 4.425 4.120 -0.000 0.000 0.292 140 V C -1.367 174.657 176.094 -0.116 0.000 1.021 140 V CA -0.917 61.370 62.300 -0.021 0.000 0.850 140 V CB 1.241 33.022 31.823 -0.069 0.000 1.005 140 V HN 0.516 nan 8.190 nan 0.000 0.426 141 Y N 4.344 124.709 120.300 0.108 0.000 2.361 141 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 141 Y C 0.803 176.735 175.900 0.053 0.000 0.965 141 Y CA -0.838 57.304 58.100 0.069 0.000 1.091 141 Y CB 1.706 40.154 38.460 -0.021 0.000 1.182 141 Y HN 0.803 nan 8.280 nan 0.000 0.450 142 H N 1.122 120.140 119.070 -0.087 0.000 2.665 142 H HA 0.225 4.781 4.556 -0.000 0.000 0.248 142 H C 1.027 176.313 175.328 -0.071 0.000 1.175 142 H CA -0.151 55.795 56.048 -0.170 0.000 0.952 142 H CB 0.105 29.506 29.762 -0.601 0.000 1.883 142 H HN 0.623 nan 8.280 nan 0.000 0.623 143 E N 2.531 122.629 120.200 -0.170 0.000 2.208 143 E HA -0.188 4.162 4.350 -0.000 0.000 0.202 143 E C 1.866 178.436 176.600 -0.049 0.000 1.014 143 E CA 1.734 58.054 56.400 -0.133 0.000 0.819 143 E CB -0.281 29.375 29.700 -0.073 0.000 0.735 143 E HN 0.594 nan 8.360 nan 0.000 0.469 144 A N -0.692 122.125 122.820 -0.005 0.000 2.238 144 A HA 0.011 4.331 4.320 -0.000 0.000 0.208 144 A C 2.062 179.690 177.584 0.074 0.000 1.177 144 A CA 1.202 53.258 52.037 0.031 0.000 0.804 144 A CB -0.704 18.312 19.000 0.027 0.000 0.823 144 A HN 0.421 nan 8.150 nan 0.000 0.482 145 T N -3.548 111.065 114.554 0.098 0.000 2.951 145 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 145 T C 1.376 176.178 174.700 0.170 0.000 1.073 145 T CA 1.564 63.769 62.100 0.174 0.000 1.134 145 T CB -0.077 68.957 68.868 0.277 0.000 0.884 145 T HN 0.082 nan 8.240 nan 0.000 0.479 146 V N 0.648 120.645 119.914 0.138 0.000 4.213 146 V HA 0.434 4.554 4.120 -0.000 0.000 0.179 146 V C 2.866 179.044 176.094 0.141 0.000 1.148 146 V CA 0.390 62.801 62.300 0.184 0.000 1.346 146 V CB -1.047 30.903 31.823 0.212 0.000 1.703 146 V HN 0.389 nan 8.190 nan 0.000 0.525 147 G N 0.045 108.899 108.800 0.091 0.000 2.503 147 G HA2 0.032 3.991 3.960 -0.000 0.000 0.221 147 G HA3 0.032 3.991 3.960 -0.000 0.000 0.221 147 G C 0.984 175.900 174.900 0.028 0.000 1.131 147 G CA 2.300 47.425 45.100 0.042 0.000 0.756 147 G HN 1.411 nan 8.290 nan 0.000 0.572 148 A N -1.764 121.077 122.820 0.035 0.000 5.297 148 A HA -0.011 4.309 4.320 -0.000 0.000 0.271 148 A C 2.151 179.739 177.584 0.007 0.000 2.188 148 A CA 1.474 53.528 52.037 0.028 0.000 0.715 148 A CB -1.577 17.440 19.000 0.028 0.000 1.105 148 A HN 1.650 nan 8.150 nan 0.000 0.341 149 G N -0.191 108.609 108.800 -0.000 0.000 2.559 149 G HA2 0.335 4.295 3.960 -0.000 0.000 0.216 149 G HA3 0.335 4.295 3.960 -0.000 0.000 0.216 149 G C 0.710 175.596 174.900 -0.024 0.000 1.126 149 G CA 1.039 46.133 45.100 -0.010 0.000 0.778 149 G HN 0.820 nan 8.290 nan 0.000 0.543 150 L N 0.817 122.026 121.223 -0.025 0.000 2.418 150 L HA 0.270 4.609 4.340 -0.000 0.000 0.265 150 L C -1.567 175.283 176.870 -0.033 0.000 1.143 150 L CA -1.774 53.042 54.840 -0.039 0.000 0.809 150 L CB 1.366 43.398 42.059 -0.044 0.000 1.124 150 L HN -0.101 nan 8.230 nan 0.000 0.456 151 P HA 0.199 nan 4.420 nan 0.000 0.221 151 P C 0.856 178.175 177.300 0.033 0.000 1.854 151 P CA -0.015 63.073 63.100 -0.020 0.000 0.985 151 P CB 0.182 31.857 31.700 -0.041 0.000 1.711 152 I N -0.119 120.472 120.570 0.036 0.000 2.163 152 I HA -0.214 3.955 4.170 -0.000 0.000 0.240 152 I C 2.022 178.200 176.117 0.101 0.000 1.081 152 I CA 1.369 62.726 61.300 0.096 0.000 1.353 152 I CB -0.384 37.669 38.000 0.089 0.000 1.054 152 I HN -0.045 nan 8.210 nan 0.000 0.407 153 I N 0.014 120.596 120.570 0.019 0.000 2.252 153 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 153 I C 2.709 178.816 176.117 -0.018 0.000 1.102 153 I CA 1.273 62.547 61.300 -0.042 0.000 1.385 153 I CB -0.682 37.180 38.000 -0.229 0.000 1.064 153 I HN 0.127 nan 8.210 nan 0.000 0.414 154 S N 0.172 115.877 115.700 0.008 0.000 2.383 154 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 154 S C 2.082 176.745 174.600 0.105 0.000 1.030 154 S CA 1.564 59.788 58.200 0.039 0.000 1.002 154 S CB -0.456 62.756 63.200 0.020 0.000 0.829 154 S HN 0.463 nan 8.310 nan 0.000 0.467 155 F N 1.440 121.367 119.950 -0.039 0.000 2.219 155 F HA 0.271 4.798 4.527 -0.000 0.000 0.294 155 F C 1.725 177.517 175.800 -0.014 0.000 1.086 155 F CA 0.786 58.769 58.000 -0.029 0.000 1.330 155 F CB -0.435 38.537 39.000 -0.045 0.000 1.047 155 F HN 0.162 nan 8.300 nan 0.000 0.495 156 L N 0.107 121.255 121.223 -0.125 0.000 1.994 156 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 156 L C 2.790 179.554 176.870 -0.176 0.000 1.071 156 L CA 1.102 55.807 54.840 -0.225 0.000 0.745 156 L CB -0.706 41.317 42.059 -0.061 0.000 0.892 156 L HN 0.001 nan 8.230 nan 0.000 0.431 157 R N 0.180 120.620 120.500 -0.100 0.000 2.115 157 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 157 R C 2.048 178.293 176.300 -0.091 0.000 1.133 157 R CA 2.089 58.137 56.100 -0.087 0.000 0.935 157 R CB -0.871 29.381 30.300 -0.079 0.000 0.853 157 R HN 0.514 nan 8.270 nan 0.000 0.433 158 E N 0.466 120.614 120.200 -0.087 0.000 2.012 158 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 158 E C 2.049 178.587 176.600 -0.104 0.000 1.007 158 E CA 1.095 57.453 56.400 -0.070 0.000 0.816 158 E CB -0.078 29.606 29.700 -0.026 0.000 0.762 158 E HN 0.104 nan 8.360 nan 0.000 0.451 159 I N 1.513 121.956 120.570 -0.212 0.000 2.300 159 I HA -0.286 3.884 4.170 -0.000 0.000 0.252 159 I C 2.249 178.293 176.117 -0.121 0.000 1.119 159 I CA 1.072 62.249 61.300 -0.204 0.000 1.384 159 I CB -0.771 36.972 38.000 -0.429 0.000 1.062 159 I HN 0.346 nan 8.210 nan 0.000 0.426 160 I N 0.135 120.634 120.570 -0.119 0.000 2.163 160 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 160 I C 2.502 178.592 176.117 -0.046 0.000 1.081 160 I CA 1.320 62.578 61.300 -0.071 0.000 1.353 160 I CB -1.353 36.610 38.000 -0.062 0.000 1.054 160 I HN 0.311 nan 8.210 nan 0.000 0.407 161 Q N 0.253 120.027 119.800 -0.043 0.000 2.096 161 Q HA -0.224 4.115 4.340 -0.000 0.000 0.204 161 Q C 2.172 178.159 176.000 -0.022 0.000 0.982 161 Q CA 2.661 58.449 55.803 -0.026 0.000 0.850 161 Q CB -0.280 28.444 28.738 -0.023 0.000 0.901 161 Q HN 0.686 nan 8.270 nan 0.000 0.422 162 T N -3.250 111.288 114.554 -0.026 0.000 2.869 162 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 162 T C 1.354 176.041 174.700 -0.021 0.000 1.082 162 T CA 1.362 63.450 62.100 -0.020 0.000 1.123 162 T CB -0.104 68.753 68.868 -0.019 0.000 0.856 162 T HN 0.522 nan 8.240 nan 0.000 0.499 163 G N 0.162 108.947 108.800 -0.025 0.000 2.227 163 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.168 163 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.168 163 G C -0.313 174.571 174.900 -0.026 0.000 1.006 163 G CA 0.028 45.114 45.100 -0.022 0.000 0.684 163 G HN 0.672 nan 8.290 nan 0.000 0.489 164 D N 1.109 121.489 120.400 -0.032 0.000 2.339 164 D HA 0.444 5.084 4.640 -0.000 0.000 0.245 164 D C 0.089 176.377 176.300 -0.020 0.000 1.115 164 D CA 0.302 54.286 54.000 -0.027 0.000 0.917 164 D CB 0.699 41.486 40.800 -0.022 0.000 1.192 164 D HN 0.440 nan 8.370 nan 0.000 0.428 165 E N 1.248 121.443 120.200 -0.009 0.000 2.191 165 E HA 0.318 4.668 4.350 -0.000 0.000 0.263 165 E C -0.422 176.182 176.600 0.007 0.000 0.881 165 E CA -0.876 55.520 56.400 -0.005 0.000 0.757 165 E CB 2.078 31.776 29.700 -0.005 0.000 1.147 165 E HN 0.152 nan 8.360 nan 0.000 0.414 166 V N 2.786 122.703 119.914 0.004 0.000 3.051 166 V HA -0.010 4.110 4.120 -0.000 0.000 0.306 166 V C 0.927 177.031 176.094 0.016 0.000 1.083 166 V CA 0.452 62.762 62.300 0.016 0.000 1.104 166 V CB 0.838 32.665 31.823 0.008 0.000 1.027 166 V HN 0.842 nan 8.190 nan 0.000 0.483 167 E N 1.172 121.388 120.200 0.027 0.000 2.717 167 E HA 0.251 4.600 4.350 -0.000 0.000 0.204 167 E C 0.158 176.770 176.600 0.020 0.000 0.911 167 E CA -0.320 56.092 56.400 0.020 0.000 1.370 167 E CB 1.029 30.744 29.700 0.026 0.000 1.315 167 E HN 0.574 nan 8.360 nan 0.000 0.643 168 K N 1.029 121.451 120.400 0.038 0.000 2.508 168 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 168 K C -1.752 174.891 176.600 0.072 0.000 0.949 168 K CA -0.516 55.797 56.287 0.044 0.000 0.834 168 K CB 1.969 34.495 32.500 0.044 0.000 1.365 168 K HN -0.035 nan 8.250 nan 0.000 0.437 169 I N 3.068 123.691 120.570 0.089 0.000 2.560 169 I HA 0.205 4.374 4.170 -0.000 0.000 0.278 169 I C -1.041 175.199 176.117 0.205 0.000 1.089 169 I CA -0.460 60.929 61.300 0.148 0.000 1.086 169 I CB 1.869 39.967 38.000 0.163 0.000 1.202 169 I HN 0.555 nan 8.210 nan 0.000 0.471 170 E N 4.207 124.538 120.200 0.218 0.000 2.151 170 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 170 E C -0.210 176.594 176.600 0.340 0.000 0.936 170 E CA -0.458 56.108 56.400 0.277 0.000 0.777 170 E CB 2.686 32.520 29.700 0.224 0.000 1.108 170 E HN 0.777 nan 8.360 nan 0.000 0.401 171 G N 2.420 111.413 108.800 0.322 0.000 2.623 171 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 171 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 171 G C -1.201 173.631 174.900 -0.114 0.000 1.437 171 G CA -0.765 44.293 45.100 -0.070 0.000 0.798 171 G HN 0.431 nan 8.290 nan 0.000 0.488 172 I N 1.378 121.734 120.570 -0.357 0.000 2.307 172 I HA 0.253 4.422 4.170 -0.000 0.000 0.287 172 I C -0.206 175.792 176.117 -0.200 0.000 1.054 172 I CA -0.344 60.878 61.300 -0.129 0.000 1.218 172 I CB 0.606 38.487 38.000 -0.198 0.000 1.398 172 I HN 0.372 nan 8.210 nan 0.000 0.475 173 F N 2.903 122.918 119.950 0.108 0.000 2.664 173 F HA 0.178 4.705 4.527 0.000 0.000 0.303 173 F C 1.173 177.046 175.800 0.121 0.000 1.092 173 F CA -0.075 57.987 58.000 0.104 0.000 1.305 173 F CB 0.362 39.435 39.000 0.123 0.000 1.054 173 F HN 0.305 nan 8.300 nan 0.000 0.565 174 S N -0.372 115.500 115.700 0.287 0.000 2.647 174 S HA 0.540 5.010 4.470 -0.000 0.000 0.300 174 S C 1.023 175.732 174.600 0.183 0.000 1.129 174 S CA -0.274 58.061 58.200 0.225 0.000 1.029 174 S CB 1.087 64.421 63.200 0.223 0.000 1.007 174 S HN 0.291 nan 8.310 nan 0.000 0.484 175 G N 3.054 111.945 108.800 0.152 0.000 2.480 175 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 175 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 175 G C 1.531 176.566 174.900 0.225 0.000 1.200 175 G CA 1.761 46.956 45.100 0.159 0.000 0.782 175 G HN 0.911 nan 8.290 nan 0.000 0.554 176 T N 0.931 115.602 114.554 0.196 0.000 2.570 176 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 176 T C 2.416 177.265 174.700 0.248 0.000 1.071 176 T CA 1.562 63.800 62.100 0.230 0.000 1.172 176 T CB -0.750 68.206 68.868 0.147 0.000 0.864 176 T HN 0.142 nan 8.240 nan 0.000 0.421 177 L N 0.964 122.302 121.223 0.193 0.000 2.189 177 L HA -0.117 4.223 4.340 -0.000 0.000 0.214 177 L C 3.143 180.279 176.870 0.442 0.000 1.097 177 L CA 1.341 56.342 54.840 0.269 0.000 0.764 177 L CB -0.773 41.319 42.059 0.055 0.000 0.900 177 L HN 0.395 nan 8.230 nan 0.000 0.436 178 S N -0.960 114.937 115.700 0.329 0.000 2.336 178 S HA -0.191 4.279 4.470 -0.000 0.000 0.216 178 S C 1.966 176.733 174.600 0.279 0.000 1.032 178 S CA 0.721 59.102 58.200 0.303 0.000 0.973 178 S CB -0.305 63.017 63.200 0.203 0.000 0.888 178 S HN 0.457 nan 8.310 nan 0.000 0.455 179 Y N 2.786 123.178 120.300 0.153 0.000 2.069 179 Y HA -0.238 4.312 4.550 -0.001 0.000 0.278 179 Y C 1.857 177.785 175.900 0.046 0.000 1.175 179 Y CA 1.988 60.132 58.100 0.074 0.000 1.134 179 Y CB -0.719 37.769 38.460 0.046 0.000 0.965 179 Y HN 0.307 nan 8.280 nan 0.000 0.498 180 I N -1.092 119.458 120.570 -0.033 0.000 2.091 180 I HA -0.371 3.799 4.170 -0.000 0.000 0.239 180 I C 2.229 178.249 176.117 -0.161 0.000 1.061 180 I CA 2.005 63.169 61.300 -0.227 0.000 1.317 180 I CB -0.884 36.990 38.000 -0.211 0.000 1.031 180 I HN 0.152 nan 8.210 nan 0.000 0.401 181 F N 1.381 121.406 119.950 0.124 0.000 2.186 181 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 181 F C 2.440 178.329 175.800 0.148 0.000 1.090 181 F CA 1.265 59.420 58.000 0.258 0.000 1.307 181 F CB -0.642 38.546 39.000 0.313 0.000 1.019 181 F HN 0.133 nan 8.300 nan 0.000 0.489 182 N N 0.121 118.944 118.700 0.205 0.000 2.289 182 N HA -0.149 4.590 4.740 -0.000 0.000 0.184 182 N C 1.636 177.130 175.510 -0.026 0.000 1.016 182 N CA 1.124 54.225 53.050 0.085 0.000 0.872 182 N CB -0.254 38.265 38.487 0.052 0.000 0.973 182 N HN 0.379 nan 8.380 nan 0.000 0.433 183 E N -0.270 119.851 120.200 -0.132 0.000 2.166 183 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 183 E C 1.616 178.181 176.600 -0.058 0.000 0.967 183 E CA 0.031 56.319 56.400 -0.185 0.000 0.840 183 E CB -0.304 29.138 29.700 -0.431 0.000 0.795 183 E HN 0.277 nan 8.360 nan 0.000 0.470 184 F N 1.800 121.662 119.950 -0.147 0.000 2.128 184 F HA 0.026 4.552 4.527 -0.001 0.000 0.295 184 F C 1.084 176.895 175.800 0.018 0.000 1.100 184 F CA 0.894 58.851 58.000 -0.071 0.000 1.260 184 F CB 0.175 39.127 39.000 -0.080 0.000 1.009 184 F HN -0.254 nan 8.300 nan 0.000 0.476 185 S N 0.384 116.000 115.700 -0.140 0.000 2.530 185 S HA 0.549 5.019 4.470 -0.000 0.000 0.322 185 S C -0.316 174.251 174.600 -0.055 0.000 1.085 185 S CA -0.141 57.944 58.200 -0.192 0.000 1.096 185 S CB 0.199 63.409 63.200 0.017 0.000 0.988 185 S HN 0.502 nan 8.310 nan 0.000 0.466 186 T N 0.726 115.213 114.554 -0.112 0.000 2.773 186 T HA 0.509 4.858 4.350 -0.000 0.000 0.278 186 T C 1.103 175.685 174.700 -0.198 0.000 1.011 186 T CA -0.021 62.010 62.100 -0.115 0.000 1.014 186 T CB 0.993 69.793 68.868 -0.114 0.000 1.293 186 T HN 0.521 nan 8.240 nan 0.000 0.554 187 S N -0.965 114.546 115.700 -0.316 0.000 2.503 187 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 187 S C 1.779 176.180 174.600 -0.332 0.000 0.999 187 S CA 0.242 58.066 58.200 -0.627 0.000 0.914 187 S CB -0.463 62.219 63.200 -0.862 0.000 0.782 187 S HN 0.580 nan 8.310 nan 0.000 0.520 188 Q N 1.619 121.304 119.800 -0.192 0.000 2.224 188 Q HA 0.432 4.771 4.340 -0.000 0.000 0.203 188 Q C 0.610 176.562 176.000 -0.079 0.000 0.970 188 Q CA 0.910 56.648 55.803 -0.109 0.000 0.865 188 Q CB -0.392 28.296 28.738 -0.083 0.000 0.922 188 Q HN 0.884 nan 8.270 nan 0.000 0.445 189 A N 1.596 124.360 122.820 -0.093 0.000 2.109 189 A HA -0.149 4.171 4.320 -0.000 0.000 0.556 189 A C -0.243 177.303 177.584 -0.063 0.000 0.434 189 A CA 0.632 52.630 52.037 -0.066 0.000 0.334 189 A CB -1.921 17.066 19.000 -0.022 0.000 3.228 189 A HN 0.620 nan 8.150 nan 0.000 0.445 190 N N 1.172 119.821 118.700 -0.086 0.000 2.831 190 N HA 0.735 5.475 4.740 -0.000 0.000 0.276 190 N C -0.544 174.919 175.510 -0.079 0.000 1.416 190 N CA -0.253 52.755 53.050 -0.070 0.000 0.799 190 N CB 1.493 39.938 38.487 -0.071 0.000 1.554 190 N HN 0.529 nan 8.380 nan 0.000 0.541 191 D N -0.281 120.094 120.400 -0.041 0.000 2.623 191 D HA 0.124 4.764 4.640 -0.000 0.000 0.252 191 D C 0.117 176.444 176.300 0.045 0.000 1.294 191 D CA -0.244 53.749 54.000 -0.012 0.000 0.824 191 D CB -0.036 40.770 40.800 0.009 0.000 1.070 191 D HN 0.223 nan 8.370 nan 0.000 0.487 192 V N 1.349 121.286 119.914 0.039 0.000 2.720 192 V HA -0.070 4.050 4.120 -0.000 0.000 0.307 192 V C 0.984 177.244 176.094 0.276 0.000 1.071 192 V CA 0.116 62.482 62.300 0.111 0.000 1.199 192 V CB 0.292 32.172 31.823 0.096 0.000 0.900 192 V HN 0.071 nan 8.190 nan 0.000 0.494 193 K N 2.929 123.446 120.400 0.196 0.000 2.154 193 K HA 0.226 4.546 4.320 -0.000 0.000 0.264 193 K C 0.639 177.311 176.600 0.119 0.000 1.008 193 K CA -0.470 55.941 56.287 0.206 0.000 0.937 193 K CB 0.613 33.170 32.500 0.095 0.000 1.002 193 K HN 0.558 nan 8.250 nan 0.000 0.469 194 F N 1.921 121.737 119.950 -0.224 0.000 2.134 194 F HA -0.240 4.287 4.527 0.001 0.000 0.299 194 F C 2.019 177.658 175.800 -0.268 0.000 1.097 194 F CA 1.642 59.334 58.000 -0.513 0.000 1.264 194 F CB -0.028 38.595 39.000 -0.628 0.000 1.001 194 F HN 0.536 nan 8.300 nan 0.000 0.479 195 S N 0.427 116.087 115.700 -0.066 0.000 2.392 195 S HA -0.275 4.195 4.470 -0.000 0.000 0.225 195 S C 1.726 176.218 174.600 -0.181 0.000 1.041 195 S CA 1.706 59.829 58.200 -0.128 0.000 1.100 195 S CB -0.753 62.411 63.200 -0.059 0.000 1.029 195 S HN 0.441 nan 8.310 nan 0.000 0.424 196 D N 1.085 121.418 120.400 -0.111 0.000 2.133 196 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 196 D C 2.265 178.483 176.300 -0.137 0.000 1.001 196 D CA 1.751 55.694 54.000 -0.095 0.000 0.844 196 D CB -0.879 39.893 40.800 -0.045 0.000 0.944 196 D HN 0.449 nan 8.370 nan 0.000 0.447 197 V N 0.724 120.522 119.914 -0.194 0.000 2.220 197 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 197 V C 2.834 178.762 176.094 -0.277 0.000 1.049 197 V CA 2.480 64.635 62.300 -0.242 0.000 1.003 197 V CB -1.728 29.907 31.823 -0.313 0.000 0.634 197 V HN 0.187 nan 8.190 nan 0.000 0.444 198 V N -0.262 119.379 119.914 -0.454 0.000 2.453 198 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 198 V C 2.490 178.485 176.094 -0.166 0.000 1.068 198 V CA 2.426 64.514 62.300 -0.353 0.000 1.070 198 V CB -1.246 30.299 31.823 -0.463 0.000 0.664 198 V HN 0.616 nan 8.190 nan 0.000 0.461 199 K N 0.587 120.892 120.400 -0.159 0.000 1.965 199 K HA -0.073 4.247 4.320 -0.000 0.000 0.214 199 K C 2.234 178.809 176.600 -0.042 0.000 1.046 199 K CA 1.877 58.111 56.287 -0.088 0.000 0.944 199 K CB -0.820 31.629 32.500 -0.086 0.000 0.726 199 K HN 0.408 nan 8.250 nan 0.000 0.441 200 V N 1.783 121.672 119.914 -0.041 0.000 2.370 200 V HA -0.323 3.796 4.120 -0.000 0.000 0.252 200 V C 2.378 178.494 176.094 0.036 0.000 1.068 200 V CA 2.164 64.462 62.300 -0.004 0.000 1.061 200 V CB -0.877 30.943 31.823 -0.006 0.000 0.656 200 V HN 0.464 nan 8.190 nan 0.000 0.455 201 A N -1.096 121.757 122.820 0.056 0.000 2.015 201 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 201 A C 2.322 179.967 177.584 0.102 0.000 1.163 201 A CA 1.664 53.779 52.037 0.130 0.000 0.646 201 A CB -0.353 18.755 19.000 0.180 0.000 0.806 201 A HN 0.372 nan 8.150 nan 0.000 0.448 202 K N 0.358 120.792 120.400 0.057 0.000 2.137 202 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 202 K C 1.925 178.556 176.600 0.053 0.000 1.052 202 K CA 1.317 57.639 56.287 0.057 0.000 0.961 202 K CB -0.256 32.268 32.500 0.041 0.000 0.741 202 K HN 0.537 nan 8.250 nan 0.000 0.452 203 K N 0.617 121.040 120.400 0.040 0.000 2.103 203 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 203 K C 1.738 178.368 176.600 0.049 0.000 1.048 203 K CA 1.075 57.383 56.287 0.034 0.000 0.930 203 K CB 0.007 32.519 32.500 0.021 0.000 0.716 203 K HN 0.101 nan 8.250 nan 0.000 0.444 204 L N 0.015 121.283 121.223 0.075 0.000 2.591 204 L HA 0.149 4.488 4.340 -0.000 0.000 0.228 204 L C 0.863 177.828 176.870 0.159 0.000 1.133 204 L CA 0.347 55.260 54.840 0.121 0.000 0.880 204 L CB 0.117 42.250 42.059 0.123 0.000 1.033 204 L HN 0.532 nan 8.230 nan 0.000 0.450 205 G N -0.659 108.204 108.800 0.106 0.000 2.221 205 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.265 205 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.265 205 G C 0.325 175.229 174.900 0.006 0.000 1.041 205 G CA 0.244 45.371 45.100 0.045 0.000 0.807 205 G HN 0.341 nan 8.290 nan 0.000 0.502 206 Y N 0.729 120.977 120.300 -0.086 0.000 2.475 206 Y HA 0.188 4.738 4.550 -0.001 0.000 0.289 206 Y C 2.354 178.233 175.900 -0.034 0.000 1.121 206 Y CA 1.509 59.542 58.100 -0.112 0.000 1.257 206 Y CB 0.313 38.620 38.460 -0.255 0.000 1.026 206 Y HN 0.546 nan 8.280 nan 0.000 0.555 207 T N -2.618 112.005 114.554 0.114 0.000 2.922 207 T HA 0.300 4.650 4.350 -0.000 0.000 0.281 207 T C 0.117 174.844 174.700 0.045 0.000 1.005 207 T CA -1.088 61.060 62.100 0.081 0.000 0.982 207 T CB 1.683 70.600 68.868 0.082 0.000 1.158 207 T HN -0.212 nan 8.240 nan 0.000 0.566 208 E N 0.984 121.208 120.200 0.041 0.000 2.392 208 E HA 0.206 4.556 4.350 -0.000 0.000 0.256 208 E C -1.563 175.056 176.600 0.032 0.000 1.145 208 E CA -2.144 54.273 56.400 0.028 0.000 0.929 208 E CB 0.509 30.224 29.700 0.025 0.000 0.998 208 E HN 0.407 nan 8.360 nan 0.000 0.442 209 P HA -0.145 nan 4.420 nan 0.000 0.216 209 P C -0.029 177.293 177.300 0.036 0.000 1.150 209 P CA 1.447 64.564 63.100 0.027 0.000 0.843 209 P CB 0.268 31.980 31.700 0.019 0.000 0.787 210 D N -2.305 118.112 120.400 0.029 0.000 2.441 210 D HA 0.161 4.801 4.640 -0.000 0.000 0.231 210 D C -1.925 174.395 176.300 0.033 0.000 1.073 210 D CA -2.680 51.338 54.000 0.029 0.000 0.850 210 D CB 0.893 41.689 40.800 -0.008 0.000 1.062 210 D HN -0.126 nan 8.370 nan 0.000 0.524 211 P HA -0.144 nan 4.420 nan 0.000 0.217 211 P C 1.166 178.497 177.300 0.051 0.000 1.148 211 P CA 0.979 64.135 63.100 0.093 0.000 0.828 211 P CB 0.376 32.181 31.700 0.175 0.000 0.783 212 R N -0.037 120.442 120.500 -0.035 0.000 2.140 212 R HA -0.177 4.163 4.340 -0.000 0.000 0.250 212 R C 1.743 178.010 176.300 -0.056 0.000 1.150 212 R CA 1.851 57.872 56.100 -0.131 0.000 0.966 212 R CB -1.371 28.753 30.300 -0.294 0.000 0.869 212 R HN 0.275 nan 8.270 nan 0.000 0.445 213 D N 0.034 120.413 120.400 -0.034 0.000 2.354 213 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 213 D C 0.673 176.980 176.300 0.013 0.000 0.970 213 D CA 1.035 55.029 54.000 -0.010 0.000 0.905 213 D CB -0.027 40.773 40.800 -0.001 0.000 0.903 213 D HN 0.340 nan 8.370 nan 0.000 0.508 214 D N -0.522 119.888 120.400 0.018 0.000 2.463 214 D HA 0.097 4.737 4.640 -0.000 0.000 0.237 214 D C 2.256 178.557 176.300 0.001 0.000 1.013 214 D CA -0.045 53.968 54.000 0.023 0.000 0.910 214 D CB 0.477 41.300 40.800 0.038 0.000 1.080 214 D HN 0.172 nan 8.370 nan 0.000 0.498 215 L N 2.049 123.287 121.223 0.025 0.000 2.376 215 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 215 L C 1.587 178.486 176.870 0.050 0.000 1.133 215 L CA 0.656 55.525 54.840 0.048 0.000 0.816 215 L CB -0.351 41.788 42.059 0.133 0.000 0.933 215 L HN 0.039 nan 8.230 nan 0.000 0.449 216 N N 0.215 118.937 118.700 0.036 0.000 2.370 216 N HA -0.016 4.724 4.740 -0.000 0.000 0.198 216 N C 1.367 176.942 175.510 0.109 0.000 1.156 216 N CA 0.846 53.930 53.050 0.058 0.000 0.839 216 N CB 0.332 38.828 38.487 0.014 0.000 0.989 216 N HN 0.270 nan 8.380 nan 0.000 0.468 217 G N 0.956 109.833 108.800 0.130 0.000 2.228 217 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.270 217 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.270 217 G C 0.763 175.777 174.900 0.191 0.000 0.976 217 G CA 0.490 45.746 45.100 0.261 0.000 0.636 217 G HN 0.366 nan 8.290 nan 0.000 0.542 218 L N 1.183 122.470 121.223 0.107 0.000 1.987 218 L HA -0.207 4.133 4.340 -0.000 0.000 0.230 218 L C 2.389 179.321 176.870 0.103 0.000 1.089 218 L CA 3.556 58.442 54.840 0.077 0.000 0.802 218 L CB -1.282 40.803 42.059 0.044 0.000 0.905 218 L HN 0.441 nan 8.230 nan 0.000 0.441 219 D N -0.934 119.528 120.400 0.103 0.000 2.177 219 D HA -0.202 4.438 4.640 -0.000 0.000 0.189 219 D C 2.161 178.545 176.300 0.140 0.000 1.002 219 D CA 2.338 56.408 54.000 0.116 0.000 0.845 219 D CB -0.224 40.643 40.800 0.112 0.000 0.960 219 D HN 0.244 nan 8.370 nan 0.000 0.447 220 V N 0.998 121.022 119.914 0.184 0.000 2.252 220 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 220 V C 2.673 178.839 176.094 0.119 0.000 1.056 220 V CA 2.271 64.685 62.300 0.190 0.000 1.022 220 V CB -1.271 30.775 31.823 0.371 0.000 0.641 220 V HN 0.394 nan 8.190 nan 0.000 0.445 221 A N 0.169 123.115 122.820 0.210 0.000 1.958 221 A HA -0.297 4.022 4.320 -0.000 0.000 0.221 221 A C 2.368 180.101 177.584 0.249 0.000 1.178 221 A CA 2.365 54.585 52.037 0.306 0.000 0.642 221 A CB -0.535 18.581 19.000 0.193 0.000 0.816 221 A HN 0.608 nan 8.150 nan 0.000 0.453 222 R N -0.506 120.082 120.500 0.146 0.000 2.062 222 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 222 R C 2.226 178.585 176.300 0.098 0.000 1.128 222 R CA 1.415 57.593 56.100 0.129 0.000 0.960 222 R CB -0.361 30.013 30.300 0.123 0.000 0.855 222 R HN 0.506 nan 8.270 nan 0.000 0.432 223 K N 0.656 121.084 120.400 0.048 0.000 2.063 223 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 223 K C 2.163 178.647 176.600 -0.192 0.000 1.048 223 K CA 1.642 57.919 56.287 -0.018 0.000 0.928 223 K CB -0.204 32.282 32.500 -0.024 0.000 0.713 223 K HN 0.008 nan 8.250 nan 0.000 0.442 224 V N 1.226 120.930 119.914 -0.349 0.000 2.295 224 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 224 V C 2.187 178.148 176.094 -0.221 0.000 1.049 224 V CA 2.210 64.247 62.300 -0.438 0.000 1.024 224 V CB -1.046 30.504 31.823 -0.455 0.000 0.648 224 V HN 0.352 nan 8.190 nan 0.000 0.447 225 T N 0.972 115.478 114.554 -0.080 0.000 2.653 225 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 225 T C 1.808 176.456 174.700 -0.086 0.000 1.035 225 T CA 2.263 64.348 62.100 -0.026 0.000 1.154 225 T CB -0.398 68.537 68.868 0.111 0.000 0.862 225 T HN 0.413 nan 8.240 nan 0.000 0.441 226 I N 0.553 121.126 120.570 0.005 0.000 2.142 226 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 226 I C 2.538 178.672 176.117 0.029 0.000 1.078 226 I CA 1.019 62.366 61.300 0.079 0.000 1.343 226 I CB -0.743 37.447 38.000 0.317 0.000 1.046 226 I HN 0.092 nan 8.210 nan 0.000 0.405 227 V N 1.423 121.350 119.914 0.022 0.000 2.261 227 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 227 V C 2.687 178.758 176.094 -0.037 0.000 1.047 227 V CA 2.354 64.671 62.300 0.029 0.000 1.015 227 V CB -1.448 30.402 31.823 0.046 0.000 0.642 227 V HN 0.588 nan 8.190 nan 0.000 0.446 228 G N -0.461 108.276 108.800 -0.105 0.000 2.469 228 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 228 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 228 G C 1.731 176.540 174.900 -0.151 0.000 1.150 228 G CA 0.960 45.981 45.100 -0.132 0.000 0.763 228 G HN 0.441 nan 8.290 nan 0.000 0.561 229 R N -0.107 120.249 120.500 -0.240 0.000 2.070 229 R HA 0.016 4.356 4.340 -0.000 0.000 0.233 229 R C 2.656 178.827 176.300 -0.215 0.000 1.137 229 R CA 1.350 57.223 56.100 -0.378 0.000 0.945 229 R CB -0.521 29.246 30.300 -0.888 0.000 0.845 229 R HN 0.373 nan 8.270 nan 0.000 0.430 230 I N 0.777 121.289 120.570 -0.096 0.000 2.145 230 I HA -0.345 3.824 4.170 -0.000 0.000 0.244 230 I C 2.202 178.322 176.117 0.005 0.000 1.075 230 I CA 1.458 62.796 61.300 0.063 0.000 1.332 230 I CB -0.379 37.686 38.000 0.109 0.000 1.033 230 I HN 0.145 nan 8.210 nan 0.000 0.410 231 S N -0.006 115.682 115.700 -0.021 0.000 2.420 231 S HA -0.120 4.350 4.470 -0.000 0.000 0.237 231 S C 1.581 176.165 174.600 -0.027 0.000 1.023 231 S CA 1.353 59.539 58.200 -0.022 0.000 0.991 231 S CB -0.199 62.986 63.200 -0.024 0.000 0.792 231 S HN 0.795 nan 8.310 nan 0.000 0.488 232 G N -0.305 108.470 108.800 -0.041 0.000 2.173 232 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.142 232 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.142 232 G C -0.160 174.712 174.900 -0.047 0.000 1.019 232 G CA -0.254 44.826 45.100 -0.033 0.000 0.699 232 G HN 0.364 nan 8.290 nan 0.000 0.495 233 V N 1.318 121.187 119.914 -0.074 0.000 2.472 233 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 233 V C 0.156 176.194 176.094 -0.093 0.000 1.037 233 V CA -0.916 61.340 62.300 -0.074 0.000 0.908 233 V CB 1.829 33.603 31.823 -0.083 0.000 0.985 233 V HN 0.212 nan 8.190 nan 0.000 0.454 234 E N 3.395 123.557 120.200 -0.064 0.000 1.852 234 E HA 0.169 4.519 4.350 -0.000 0.000 0.276 234 E C -0.574 175.998 176.600 -0.048 0.000 1.163 234 E CA -0.086 56.277 56.400 -0.062 0.000 1.117 234 E CB 0.917 30.600 29.700 -0.030 0.000 1.124 234 E HN 0.418 nan 8.360 nan 0.000 0.458 235 V N 3.072 122.944 119.914 -0.070 0.000 2.408 235 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 235 V C 1.585 177.675 176.094 -0.006 0.000 1.047 235 V CA -0.117 62.177 62.300 -0.009 0.000 0.937 235 V CB 1.071 32.895 31.823 0.003 0.000 0.999 235 V HN 0.504 nan 8.190 nan 0.000 0.472 236 E N 2.745 122.958 120.200 0.021 0.000 2.047 236 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 236 E C 0.869 177.477 176.600 0.013 0.000 0.987 236 E CA 1.407 57.813 56.400 0.011 0.000 0.799 236 E CB 0.219 29.924 29.700 0.009 0.000 0.752 236 E HN 0.813 nan 8.360 nan 0.000 0.449 237 S N -1.620 114.094 115.700 0.024 0.000 2.656 237 S HA 0.252 4.722 4.470 -0.000 0.000 0.273 237 S C -2.689 171.918 174.600 0.011 0.000 1.168 237 S CA -1.256 56.949 58.200 0.008 0.000 0.817 237 S CB 1.665 64.848 63.200 -0.027 0.000 1.146 237 S HN -0.289 nan 8.310 nan 0.000 0.475 238 P HA 0.154 nan 4.420 nan 0.000 0.242 238 P C 0.577 177.655 177.300 -0.370 0.000 1.197 238 P CA 0.798 63.873 63.100 -0.042 0.000 0.765 238 P CB -0.193 31.512 31.700 0.009 0.000 0.936 239 T N -4.674 109.674 114.554 -0.344 0.000 3.084 239 T HA 0.053 4.403 4.350 -0.000 0.000 0.270 239 T C 1.230 175.686 174.700 -0.407 0.000 1.008 239 T CA -0.041 61.810 62.100 -0.416 0.000 0.900 239 T CB -0.396 68.348 68.868 -0.207 0.000 1.084 239 T HN 0.051 nan 8.240 nan 0.000 0.538 240 S N 1.525 117.023 115.700 -0.336 0.000 2.720 240 S HA 0.357 4.827 4.470 -0.000 0.000 0.222 240 S C 0.182 174.771 174.600 -0.017 0.000 0.958 240 S CA -0.758 57.374 58.200 -0.113 0.000 0.943 240 S CB -1.110 62.107 63.200 0.028 0.000 0.779 240 S HN 0.660 nan 8.310 nan 0.000 0.526 241 F N -2.591 117.349 119.950 -0.017 0.000 2.745 241 F HA 0.781 5.307 4.527 -0.001 0.000 0.316 241 F C -3.546 172.246 175.800 -0.014 0.000 1.155 241 F CA -3.058 54.931 58.000 -0.019 0.000 0.937 241 F CB -0.201 38.783 39.000 -0.027 0.000 1.361 241 F HN -0.328 nan 8.300 nan 0.000 0.472 242 P HA 0.319 nan 4.420 nan 0.000 0.271 242 P C -1.210 176.213 177.300 0.204 0.000 1.233 242 P CA -0.125 63.060 63.100 0.141 0.000 0.764 242 P CB 1.246 33.014 31.700 0.113 0.000 0.825 243 V N 4.585 124.541 119.914 0.069 0.000 2.462 243 V HA 0.241 4.361 4.120 -0.000 0.000 0.288 243 V C -0.556 175.599 176.094 0.100 0.000 1.020 243 V CA -0.620 61.745 62.300 0.108 0.000 0.857 243 V CB 1.356 33.207 31.823 0.047 0.000 1.013 243 V HN 0.407 nan 8.190 nan 0.000 0.431 244 Q N 4.569 124.434 119.800 0.108 0.000 2.348 244 Q HA 0.319 4.659 4.340 -0.000 0.000 0.251 244 Q C 0.347 176.511 176.000 0.274 0.000 1.113 244 Q CA 0.175 56.059 55.803 0.134 0.000 0.902 244 Q CB 0.632 29.413 28.738 0.071 0.000 1.333 244 Q HN 0.975 nan 8.270 nan 0.000 0.457 245 S N 3.477 119.291 115.700 0.190 0.000 2.572 245 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 245 S C 0.498 175.207 174.600 0.182 0.000 1.341 245 S CA -0.370 57.939 58.200 0.182 0.000 1.043 245 S CB 0.472 63.726 63.200 0.090 0.000 0.887 245 S HN 0.776 nan 8.310 nan 0.000 0.516 246 L N 4.019 125.350 121.223 0.180 0.000 2.872 246 L HA 0.439 4.779 4.340 -0.000 0.000 0.245 246 L C -0.429 176.537 176.870 0.160 0.000 1.211 246 L CA -0.014 54.924 54.840 0.164 0.000 1.013 246 L CB -0.023 42.187 42.059 0.251 0.000 1.326 246 L HN 0.567 nan 8.230 nan 0.000 0.525 247 I N 1.591 122.227 120.570 0.110 0.000 2.306 247 I HA 0.260 4.429 4.170 -0.000 0.000 0.288 247 I C -1.973 174.155 176.117 0.018 0.000 1.036 247 I CA -1.921 59.439 61.300 0.099 0.000 1.221 247 I CB 1.049 39.038 38.000 -0.017 0.000 1.385 247 I HN -0.157 nan 8.210 nan 0.000 0.472 248 P HA -0.117 nan 4.420 nan 0.000 0.255 248 P C 0.323 177.503 177.300 -0.199 0.000 1.141 248 P CA 0.245 63.198 63.100 -0.246 0.000 0.767 248 P CB 0.374 31.669 31.700 -0.675 0.000 0.726 249 K N 5.383 125.705 120.400 -0.131 0.000 2.148 249 K HA -0.227 4.093 4.320 -0.000 0.000 0.213 249 K C -0.595 175.958 176.600 -0.078 0.000 1.050 249 K CA 2.388 58.632 56.287 -0.072 0.000 0.932 249 K CB -2.174 30.309 32.500 -0.029 0.000 0.717 249 K HN 0.527 nan 8.250 nan 0.000 0.462 250 P HA -0.044 nan 4.420 nan 0.000 0.213 250 P C 0.575 177.845 177.300 -0.050 0.000 1.169 250 P CA 0.612 63.679 63.100 -0.056 0.000 0.885 250 P CB 0.088 31.782 31.700 -0.010 0.000 0.779 251 L N 0.423 121.595 121.223 -0.084 0.000 2.757 251 L HA -0.127 4.213 4.340 -0.000 0.000 0.243 251 L C 0.992 177.838 176.870 -0.041 0.000 1.182 251 L CA 1.189 56.049 54.840 0.033 0.000 0.851 251 L CB -2.239 39.942 42.059 0.204 0.000 0.989 251 L HN 0.249 nan 8.230 nan 0.000 0.457 252 E N -0.955 119.191 120.200 -0.089 0.000 1.979 252 E HA 0.284 4.634 4.350 -0.000 0.000 0.285 252 E C 0.568 177.102 176.600 -0.109 0.000 1.188 252 E CA 0.623 56.935 56.400 -0.147 0.000 1.214 252 E CB -0.107 29.521 29.700 -0.119 0.000 1.210 252 E HN 0.263 nan 8.360 nan 0.000 0.477 253 S N -0.036 115.601 115.700 -0.104 0.000 4.678 253 S HA -0.160 4.309 4.470 -0.000 0.000 0.040 253 S C 0.308 174.896 174.600 -0.021 0.000 0.860 253 S CA -0.036 58.127 58.200 -0.061 0.000 0.927 253 S CB -1.237 61.941 63.200 -0.037 0.000 0.365 253 S HN 0.425 nan 8.310 nan 0.000 0.802 254 V N 4.510 124.428 119.914 0.007 0.000 2.589 254 V HA 0.155 4.275 4.120 -0.000 0.000 0.232 254 V C 1.262 177.400 176.094 0.073 0.000 1.131 254 V CA 1.900 64.246 62.300 0.076 0.000 1.300 254 V CB -1.204 30.731 31.823 0.187 0.000 1.254 254 V HN 0.714 nan 8.190 nan 0.000 0.485 255 K N 3.602 124.027 120.400 0.042 0.000 1.692 255 K HA -0.242 4.078 4.320 -0.000 0.000 0.132 255 K C 0.790 177.410 176.600 0.033 0.000 1.028 255 K CA 1.977 58.286 56.287 0.037 0.000 0.304 255 K CB -1.601 30.927 32.500 0.047 0.000 0.686 255 K HN 0.657 nan 8.250 nan 0.000 0.815 256 S N -0.480 115.248 115.700 0.048 0.000 2.671 256 S HA 0.522 4.992 4.470 -0.000 0.000 0.272 256 S C 1.182 175.829 174.600 0.079 0.000 1.174 256 S CA 0.030 58.258 58.200 0.047 0.000 1.004 256 S CB 1.340 64.566 63.200 0.043 0.000 1.077 256 S HN 0.633 nan 8.310 nan 0.000 0.553 257 A N 0.589 123.455 122.820 0.077 0.000 1.930 257 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 257 A C 1.372 179.054 177.584 0.163 0.000 1.176 257 A CA 1.067 53.180 52.037 0.127 0.000 0.632 257 A CB -0.634 18.417 19.000 0.085 0.000 0.819 257 A HN 0.674 nan 8.150 nan 0.000 0.445 258 D N -0.217 120.241 120.400 0.097 0.000 2.310 258 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 258 D C 1.536 177.880 176.300 0.074 0.000 0.965 258 D CA 0.645 54.687 54.000 0.071 0.000 0.879 258 D CB -0.083 40.744 40.800 0.045 0.000 0.921 258 D HN 0.454 nan 8.370 nan 0.000 0.510 259 E N -0.900 119.360 120.200 0.101 0.000 2.479 259 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 259 E C 0.880 177.576 176.600 0.160 0.000 1.049 259 E CA -0.131 56.328 56.400 0.099 0.000 0.870 259 E CB 0.194 29.945 29.700 0.084 0.000 0.944 259 E HN 0.250 nan 8.360 nan 0.000 0.492 260 F N -0.029 119.931 119.950 0.016 0.000 2.559 260 F HA 0.059 4.586 4.527 -0.001 0.000 0.286 260 F C 1.674 177.489 175.800 0.025 0.000 1.108 260 F CA 0.070 58.081 58.000 0.018 0.000 1.436 260 F CB -0.145 38.859 39.000 0.007 0.000 1.130 260 F HN -0.022 nan 8.300 nan 0.000 0.584 261 L N 1.633 122.746 121.223 -0.184 0.000 1.976 261 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 261 L C 2.471 179.215 176.870 -0.210 0.000 1.071 261 L CA 2.575 57.250 54.840 -0.276 0.000 0.746 261 L CB -1.135 40.864 42.059 -0.100 0.000 0.890 261 L HN 0.402 nan 8.230 nan 0.000 0.432 262 E N -1.348 118.795 120.200 -0.095 0.000 2.472 262 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 262 E C 1.807 178.382 176.600 -0.042 0.000 1.046 262 E CA 0.951 57.317 56.400 -0.057 0.000 0.871 262 E CB -0.077 29.610 29.700 -0.021 0.000 0.806 262 E HN 0.297 nan 8.360 nan 0.000 0.533 263 K N 0.765 121.131 120.400 -0.056 0.000 2.244 263 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 263 K C 1.830 178.456 176.600 0.043 0.000 1.052 263 K CA 0.293 56.595 56.287 0.024 0.000 0.980 263 K CB -0.294 32.262 32.500 0.094 0.000 0.838 263 K HN 0.203 nan 8.250 nan 0.000 0.481 264 L N 1.554 122.665 121.223 -0.187 0.000 2.129 264 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 264 L C 1.674 178.585 176.870 0.068 0.000 1.087 264 L CA 2.452 57.191 54.840 -0.170 0.000 0.757 264 L CB -1.101 40.581 42.059 -0.628 0.000 0.896 264 L HN 0.372 nan 8.230 nan 0.000 0.434 265 S N -1.421 114.269 115.700 -0.016 0.000 2.461 265 S HA -0.226 4.244 4.470 -0.000 0.000 0.246 265 S C 1.226 175.828 174.600 0.003 0.000 1.007 265 S CA 1.457 59.656 58.200 -0.002 0.000 0.976 265 S CB -1.062 62.120 63.200 -0.031 0.000 0.763 265 S HN 0.650 nan 8.310 nan 0.000 0.508 266 D N -0.189 120.211 120.400 0.000 0.000 2.319 266 D HA 0.157 4.797 4.640 -0.000 0.000 0.230 266 D C -0.277 175.670 176.300 -0.588 0.000 1.094 266 D CA 0.356 54.186 54.000 -0.283 0.000 0.856 266 D CB -0.085 40.462 40.800 -0.422 0.000 0.915 266 D HN 0.633 nan 8.370 nan 0.000 0.517 267 Y N -0.430 119.869 120.300 -0.000 0.000 2.738 267 Y HA 0.210 4.760 4.550 -0.001 0.000 0.249 267 Y C 0.809 176.705 175.900 -0.005 0.000 1.153 267 Y CA -0.628 57.475 58.100 0.005 0.000 1.165 267 Y CB 0.505 38.974 38.460 0.015 0.000 1.235 267 Y HN -0.141 nan 8.280 nan 0.000 0.559 268 D N 0.038 120.492 120.400 0.090 0.000 2.289 268 D HA -0.068 4.571 4.640 -0.000 0.000 0.207 268 D C 1.866 178.204 176.300 0.062 0.000 0.966 268 D CA 0.580 54.623 54.000 0.071 0.000 0.868 268 D CB 0.307 41.156 40.800 0.083 0.000 0.943 268 D HN 0.075 nan 8.370 nan 0.000 0.514 269 K N 1.143 121.567 120.400 0.040 0.000 2.293 269 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 269 K C 1.252 177.882 176.600 0.051 0.000 1.045 269 K CA 1.074 57.383 56.287 0.037 0.000 0.933 269 K CB 0.051 32.554 32.500 0.005 0.000 0.736 269 K HN 0.146 nan 8.250 nan 0.000 0.463 270 D N -0.606 119.825 120.400 0.053 0.000 2.154 270 D HA -0.055 4.584 4.640 -0.000 0.000 0.211 270 D C 1.916 178.253 176.300 0.061 0.000 0.977 270 D CA 0.784 54.815 54.000 0.051 0.000 0.869 270 D CB -0.265 40.563 40.800 0.047 0.000 1.022 270 D HN 0.099 nan 8.370 nan 0.000 0.461 271 L N 1.333 122.570 121.223 0.024 0.000 2.129 271 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 271 L C 2.739 179.775 176.870 0.277 0.000 1.087 271 L CA 1.588 56.467 54.840 0.065 0.000 0.757 271 L CB -0.553 41.365 42.059 -0.234 0.000 0.896 271 L HN 0.208 nan 8.230 nan 0.000 0.434 272 T N -3.491 111.218 114.554 0.259 0.000 2.701 272 T HA -0.298 4.052 4.350 -0.000 0.000 0.263 272 T C 1.730 176.525 174.700 0.158 0.000 1.040 272 T CA 1.246 63.517 62.100 0.285 0.000 1.147 272 T CB -0.460 68.534 68.868 0.210 0.000 0.865 272 T HN 0.235 nan 8.240 nan 0.000 0.426 273 Q N 0.826 120.692 119.800 0.111 0.000 2.112 273 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 273 Q C 2.189 178.236 176.000 0.079 0.000 0.987 273 Q CA 1.699 57.547 55.803 0.075 0.000 0.858 273 Q CB -0.689 28.084 28.738 0.057 0.000 0.905 273 Q HN 0.551 nan 8.270 nan 0.000 0.420 274 L N 0.307 121.591 121.223 0.102 0.000 2.201 274 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 274 L C 2.087 179.029 176.870 0.120 0.000 1.105 274 L CA 1.902 56.804 54.840 0.104 0.000 0.775 274 L CB -0.422 41.708 42.059 0.119 0.000 0.913 274 L HN 0.212 nan 8.230 nan 0.000 0.440 275 K N -0.458 120.029 120.400 0.145 0.000 2.076 275 K HA -0.187 4.132 4.320 -0.000 0.000 0.204 275 K C 2.289 178.906 176.600 0.028 0.000 1.051 275 K CA 1.195 57.527 56.287 0.075 0.000 0.949 275 K CB -0.099 32.374 32.500 -0.045 0.000 0.726 275 K HN 0.286 nan 8.250 nan 0.000 0.443 276 K N 0.720 121.141 120.400 0.035 0.000 2.002 276 K HA -0.183 4.136 4.320 -0.000 0.000 0.209 276 K C 2.013 178.631 176.600 0.029 0.000 1.048 276 K CA 1.464 57.766 56.287 0.024 0.000 0.930 276 K CB -0.039 32.478 32.500 0.029 0.000 0.714 276 K HN 0.057 nan 8.250 nan 0.000 0.438 277 E N 0.585 120.806 120.200 0.035 0.000 2.130 277 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 277 E C 1.779 178.394 176.600 0.026 0.000 0.998 277 E CA 1.303 57.720 56.400 0.028 0.000 0.806 277 E CB -0.226 29.491 29.700 0.029 0.000 0.738 277 E HN 0.437 nan 8.360 nan 0.000 0.459 278 A N 1.073 123.916 122.820 0.039 0.000 1.908 278 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 278 A C 2.451 180.059 177.584 0.040 0.000 1.181 278 A CA 2.354 54.416 52.037 0.041 0.000 0.627 278 A CB -0.707 18.334 19.000 0.068 0.000 0.818 278 A HN 0.323 nan 8.150 nan 0.000 0.445 279 A N -0.091 122.757 122.820 0.047 0.000 1.908 279 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 279 A C 2.460 180.061 177.584 0.029 0.000 1.181 279 A CA 2.830 54.902 52.037 0.058 0.000 0.627 279 A CB -1.636 17.392 19.000 0.047 0.000 0.818 279 A HN 0.840 nan 8.150 nan 0.000 0.445 280 T N -1.603 112.959 114.554 0.014 0.000 2.699 280 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 280 T C 1.494 176.181 174.700 -0.020 0.000 1.036 280 T CA 1.708 63.808 62.100 -0.001 0.000 1.147 280 T CB -0.488 68.380 68.868 -0.000 0.000 0.862 280 T HN 0.638 nan 8.240 nan 0.000 0.446 281 E N 1.052 121.236 120.200 -0.027 0.000 2.482 281 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 281 E C -0.170 176.371 176.600 -0.099 0.000 1.047 281 E CA -0.141 56.226 56.400 -0.054 0.000 0.869 281 E CB -0.016 29.654 29.700 -0.050 0.000 0.836 281 E HN 0.396 nan 8.360 nan 0.000 0.520 282 N N 1.353 119.991 118.700 -0.104 0.000 2.814 282 N HA -0.115 4.625 4.740 -0.000 0.000 0.247 282 N C -1.250 174.057 175.510 -0.337 0.000 1.089 282 N CA 0.835 53.727 53.050 -0.263 0.000 0.682 282 N CB -0.786 37.482 38.487 -0.366 0.000 0.970 282 N HN 0.029 nan 8.380 nan 0.000 0.554 283 K N -0.380 120.001 120.400 -0.031 0.000 2.395 283 K HA 0.681 5.001 4.320 -0.000 0.000 0.247 283 K C -0.100 176.660 176.600 0.267 0.000 0.973 283 K CA -0.673 55.672 56.287 0.097 0.000 0.828 283 K CB 2.807 35.316 32.500 0.014 0.000 1.272 283 K HN -0.056 nan 8.250 nan 0.000 0.439 284 V N 1.931 122.023 119.914 0.297 0.000 2.975 284 V HA 0.503 4.623 4.120 -0.000 0.000 0.318 284 V C -0.464 175.768 176.094 0.230 0.000 1.077 284 V CA -1.008 61.438 62.300 0.242 0.000 1.000 284 V CB 1.833 33.797 31.823 0.234 0.000 1.066 284 V HN 0.472 nan 8.190 nan 0.000 0.452 285 L N 4.784 126.159 121.223 0.254 0.000 2.307 285 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 285 L C -0.343 176.741 176.870 0.356 0.000 1.023 285 L CA -0.678 54.359 54.840 0.328 0.000 0.810 285 L CB 1.339 43.681 42.059 0.472 0.000 1.231 285 L HN 0.484 nan 8.230 nan 0.000 0.423 286 R N 2.653 123.264 120.500 0.186 0.000 2.673 286 R HA 0.401 4.741 4.340 -0.000 0.000 0.281 286 R C -1.394 174.784 176.300 -0.203 0.000 0.991 286 R CA -0.714 55.418 56.100 0.054 0.000 0.896 286 R CB 2.573 32.958 30.300 0.141 0.000 1.201 286 R HN 0.362 nan 8.270 nan 0.000 0.457 287 F N 3.969 123.612 119.950 -0.512 0.000 2.371 287 F HA 0.369 4.896 4.527 -0.000 0.000 0.363 287 F C 0.005 175.797 175.800 -0.013 0.000 1.122 287 F CA -0.772 56.994 58.000 -0.389 0.000 1.129 287 F CB 0.370 39.139 39.000 -0.385 0.000 1.173 287 F HN 0.469 nan 8.300 nan 0.000 0.489 288 I N 2.975 123.487 120.570 -0.097 0.000 3.067 288 I HA 0.946 5.116 4.170 -0.000 0.000 0.312 288 I C -0.101 176.086 176.117 0.116 0.000 1.073 288 I CA -0.926 60.460 61.300 0.143 0.000 1.016 288 I CB 1.435 39.585 38.000 0.251 0.000 1.227 288 I HN 0.508 nan 8.210 nan 0.000 0.456 289 G N 0.998 110.022 108.800 0.374 0.000 2.471 289 G HA2 0.716 4.676 3.960 -0.000 0.000 0.332 289 G HA3 0.716 4.676 3.960 -0.000 0.000 0.332 289 G C -1.424 173.615 174.900 0.232 0.000 1.176 289 G CA -0.858 44.392 45.100 0.250 0.000 0.949 289 G HN 0.873 nan 8.290 nan 0.000 0.488 290 K N -0.046 120.376 120.400 0.037 0.000 2.575 290 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 290 K C -1.878 174.670 176.600 -0.087 0.000 0.953 290 K CA -0.516 55.788 56.287 0.029 0.000 0.840 290 K CB 2.427 34.934 32.500 0.011 0.000 1.303 290 K HN 0.355 nan 8.250 nan 0.000 0.438 291 V N 3.153 123.039 119.914 -0.046 0.000 2.482 291 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 291 V C -1.223 174.844 176.094 -0.044 0.000 1.026 291 V CA -0.685 61.557 62.300 -0.096 0.000 0.856 291 V CB 1.690 33.453 31.823 -0.100 0.000 1.001 291 V HN 0.750 nan 8.190 nan 0.000 0.424 292 D N 4.057 124.424 120.400 -0.055 0.000 2.485 292 D HA 0.315 4.955 4.640 -0.000 0.000 0.256 292 D C 1.116 177.397 176.300 -0.032 0.000 1.141 292 D CA -0.190 53.792 54.000 -0.030 0.000 0.942 292 D CB 1.470 42.253 40.800 -0.028 0.000 1.003 292 D HN 0.215 nan 8.370 nan 0.000 0.507 293 V N 3.181 123.079 119.914 -0.026 0.000 2.233 293 V HA -0.404 3.716 4.120 -0.000 0.000 0.256 293 V C 2.560 178.642 176.094 -0.021 0.000 1.069 293 V CA 2.441 64.725 62.300 -0.026 0.000 1.054 293 V CB -1.312 30.502 31.823 -0.015 0.000 0.664 293 V HN 0.606 nan 8.190 nan 0.000 0.453 294 A N 0.989 123.801 122.820 -0.013 0.000 1.891 294 A HA -0.364 3.955 4.320 -0.000 0.000 0.221 294 A C 2.259 179.835 177.584 -0.014 0.000 1.394 294 A CA 3.817 55.848 52.037 -0.011 0.000 0.730 294 A CB -1.595 17.401 19.000 -0.008 0.000 0.845 294 A HN 0.809 nan 8.150 nan 0.000 0.471 295 T N -3.153 111.391 114.554 -0.016 0.000 3.284 295 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 295 T C 0.471 175.160 174.700 -0.019 0.000 1.144 295 T CA 0.792 62.882 62.100 -0.016 0.000 1.021 295 T CB -0.351 68.508 68.868 -0.016 0.000 0.984 295 T HN 0.499 nan 8.240 nan 0.000 0.545 296 K N 1.304 121.688 120.400 -0.026 0.000 2.975 296 K HA -0.163 4.157 4.320 -0.000 0.000 0.257 296 K C 0.111 176.688 176.600 -0.038 0.000 1.005 296 K CA 0.920 57.188 56.287 -0.033 0.000 0.738 296 K CB -2.358 30.130 32.500 -0.021 0.000 1.236 296 K HN 0.777 nan 8.250 nan 0.000 0.483 297 S N -0.980 114.692 115.700 -0.047 0.000 2.461 297 S HA 0.592 5.062 4.470 -0.000 0.000 0.322 297 S C 0.232 174.767 174.600 -0.109 0.000 1.063 297 S CA -0.964 57.205 58.200 -0.051 0.000 1.120 297 S CB 1.333 64.514 63.200 -0.032 0.000 0.968 297 S HN 0.059 nan 8.310 nan 0.000 0.467 298 V N 3.187 122.994 119.914 -0.178 0.000 2.834 298 V HA 0.925 5.045 4.120 -0.000 0.000 0.313 298 V C 0.136 176.026 176.094 -0.340 0.000 1.060 298 V CA -0.405 61.642 62.300 -0.421 0.000 0.989 298 V CB 1.499 32.795 31.823 -0.877 0.000 1.041 298 V HN 1.207 nan 8.190 nan 0.000 0.459 299 S N 1.046 116.519 115.700 -0.379 0.000 2.606 299 S HA 0.572 5.041 4.470 -0.000 0.000 0.290 299 S C -1.196 173.381 174.600 -0.038 0.000 1.103 299 S CA -0.543 57.637 58.200 -0.034 0.000 0.870 299 S CB 1.084 64.282 63.200 -0.004 0.000 1.077 299 S HN 1.774 nan 8.310 nan 0.000 0.448 300 V N -0.722 119.241 119.914 0.083 0.000 2.709 300 V HA 1.080 5.200 4.120 -0.000 0.000 0.308 300 V C 0.177 176.122 176.094 -0.249 0.000 1.062 300 V CA 0.616 62.883 62.300 -0.054 0.000 0.901 300 V CB 0.986 32.876 31.823 0.111 0.000 1.003 300 V HN 2.237 nan 8.190 nan 0.000 0.425 301 G N 3.436 111.855 108.800 -0.636 0.000 2.335 301 G HA2 0.389 4.349 3.960 -0.000 0.000 0.291 301 G HA3 0.389 4.349 3.960 -0.000 0.000 0.291 301 G C -1.437 173.009 174.900 -0.757 0.000 1.261 301 G CA -0.707 43.948 45.100 -0.742 0.000 0.871 301 G HN 0.970 nan 8.290 nan 0.000 0.491 302 I N 1.144 121.498 120.570 -0.360 0.000 2.396 302 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 302 I C -0.059 175.986 176.117 -0.121 0.000 1.056 302 I CA -0.089 61.083 61.300 -0.214 0.000 1.365 302 I CB 1.432 39.424 38.000 -0.012 0.000 1.407 302 I HN 0.480 nan 8.210 nan 0.000 0.509 303 E N 7.331 127.493 120.200 -0.063 0.000 2.222 303 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 303 E C -1.262 175.324 176.600 -0.025 0.000 0.884 303 E CA -0.948 55.405 56.400 -0.078 0.000 0.764 303 E CB 1.246 30.900 29.700 -0.076 0.000 1.169 303 E HN 0.421 nan 8.360 nan 0.000 0.413 304 K N 3.312 123.610 120.400 -0.170 0.000 2.234 304 K HA 0.382 4.702 4.320 -0.000 0.000 0.277 304 K C -0.854 175.569 176.600 -0.295 0.000 1.038 304 K CA -0.630 55.611 56.287 -0.076 0.000 0.888 304 K CB 0.740 33.218 32.500 -0.036 0.000 1.091 304 K HN 0.305 nan 8.250 nan 0.000 0.467 305 Y N 0.827 121.069 120.300 -0.096 0.000 2.534 305 Y HA 0.197 4.747 4.550 -0.000 0.000 0.329 305 Y C 0.233 176.112 175.900 -0.035 0.000 1.154 305 Y CA -1.011 56.972 58.100 -0.195 0.000 1.192 305 Y CB 1.281 39.532 38.460 -0.348 0.000 1.275 305 Y HN 0.665 nan 8.280 nan 0.000 0.491 306 D N -0.433 120.025 120.400 0.095 0.000 2.313 306 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 306 D C 0.570 177.063 176.300 0.321 0.000 1.094 306 D CA 0.144 54.204 54.000 0.100 0.000 0.925 306 D CB 0.580 41.396 40.800 0.028 0.000 1.188 306 D HN 0.569 nan 8.370 nan 0.000 0.430 307 Y N 0.579 120.939 120.300 0.100 0.000 2.114 307 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 307 Y C 2.690 178.659 175.900 0.115 0.000 1.165 307 Y CA 0.577 58.737 58.100 0.099 0.000 1.148 307 Y CB -0.381 38.116 38.460 0.062 0.000 0.972 307 Y HN 0.439 nan 8.280 nan 0.000 0.504 308 S N -0.462 115.396 115.700 0.264 0.000 2.387 308 S HA -0.280 4.190 4.470 -0.000 0.000 0.230 308 S C 0.640 175.348 174.600 0.181 0.000 1.035 308 S CA 0.879 59.183 58.200 0.174 0.000 1.014 308 S CB -1.191 62.078 63.200 0.115 0.000 0.836 308 S HN 0.484 nan 8.310 nan 0.000 0.466 309 H N 3.946 123.097 119.070 0.135 0.000 3.064 309 H HA 0.137 4.693 4.556 -0.000 0.000 0.329 309 H C -1.662 173.764 175.328 0.164 0.000 1.020 309 H CA -0.566 55.565 56.048 0.138 0.000 1.402 309 H CB 0.574 30.432 29.762 0.161 0.000 1.379 309 H HN 0.040 nan 8.280 nan 0.000 0.594 310 P HA -0.208 nan 4.420 nan 0.000 0.215 310 P C 1.124 178.571 177.300 0.245 0.000 1.157 310 P CA 1.281 64.435 63.100 0.091 0.000 0.868 310 P CB 0.050 31.758 31.700 0.013 0.000 0.788 311 F N 0.365 120.371 119.950 0.092 0.000 2.087 311 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 311 F C 2.158 177.971 175.800 0.021 0.000 1.100 311 F CA 1.270 59.278 58.000 0.014 0.000 1.226 311 F CB -1.867 37.023 39.000 -0.183 0.000 0.983 311 F HN -0.127 nan 8.300 nan 0.000 0.479 312 A N -1.116 121.895 122.820 0.319 0.000 2.215 312 A HA 0.170 4.489 4.320 -0.000 0.000 0.208 312 A C 0.869 178.528 177.584 0.125 0.000 1.296 312 A CA 1.011 53.173 52.037 0.208 0.000 0.918 312 A CB -0.832 18.325 19.000 0.261 0.000 0.806 312 A HN 0.192 nan 8.150 nan 0.000 0.490 313 S N -0.339 115.424 115.700 0.105 0.000 2.612 313 S HA 0.337 4.807 4.470 -0.000 0.000 0.203 313 S C -0.541 174.073 174.600 0.025 0.000 0.965 313 S CA -0.450 57.782 58.200 0.053 0.000 1.157 313 S CB -0.041 63.191 63.200 0.053 0.000 1.526 313 S HN 0.380 nan 8.310 nan 0.000 0.423 314 L N 3.076 124.311 121.223 0.020 0.000 2.317 314 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 314 L C 0.131 177.014 176.870 0.021 0.000 1.024 314 L CA -0.750 54.088 54.840 -0.004 0.000 0.810 314 L CB 1.210 43.250 42.059 -0.031 0.000 1.240 314 L HN 0.208 nan 8.230 nan 0.000 0.427 315 K N 2.283 122.695 120.400 0.020 0.000 2.095 315 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 315 K C 0.480 177.123 176.600 0.072 0.000 0.977 315 K CA 0.102 56.414 56.287 0.042 0.000 0.900 315 K CB 1.390 33.908 32.500 0.029 0.000 1.060 315 K HN 0.673 nan 8.250 nan 0.000 0.449 316 G N 1.714 110.580 108.800 0.109 0.000 2.634 316 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.309 316 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.309 316 G C -0.108 174.924 174.900 0.221 0.000 1.265 316 G CA 0.824 46.023 45.100 0.164 0.000 0.998 316 G HN 1.253 nan 8.290 nan 0.000 0.551 317 S N 0.434 116.255 115.700 0.203 0.000 2.256 317 S HA 0.513 4.983 4.470 -0.000 0.000 0.210 317 S C -0.574 174.089 174.600 0.106 0.000 1.329 317 S CA -0.098 58.227 58.200 0.208 0.000 1.267 317 S CB 0.687 64.040 63.200 0.255 0.000 1.086 317 S HN 0.553 nan 8.310 nan 0.000 0.468 318 D N 2.308 122.744 120.400 0.061 0.000 2.255 318 D HA 0.222 4.861 4.640 -0.000 0.000 0.249 318 D C -0.311 175.962 176.300 -0.045 0.000 1.078 318 D CA -0.121 53.877 54.000 -0.003 0.000 0.896 318 D CB 0.911 41.693 40.800 -0.031 0.000 1.194 318 D HN 0.539 nan 8.370 nan 0.000 0.429 319 N N 0.526 119.181 118.700 -0.074 0.000 2.426 319 N HA 0.321 5.060 4.740 -0.000 0.000 0.275 319 N C -0.846 174.516 175.510 -0.247 0.000 1.019 319 N CA -0.512 52.454 53.050 -0.139 0.000 0.941 319 N CB 2.508 40.939 38.487 -0.093 0.000 1.123 319 N HN 0.083 nan 8.380 nan 0.000 0.486 320 V N 4.673 124.351 119.914 -0.395 0.000 2.604 320 V HA 0.658 4.777 4.120 -0.000 0.000 0.305 320 V C -0.834 174.918 176.094 -0.570 0.000 1.043 320 V CA -0.660 61.346 62.300 -0.490 0.000 0.888 320 V CB 1.499 32.913 31.823 -0.682 0.000 0.995 320 V HN 0.627 nan 8.190 nan 0.000 0.429 321 I N 5.317 125.647 120.570 -0.399 0.000 2.619 321 I HA 0.803 4.972 4.170 -0.000 0.000 0.292 321 I C -0.517 175.547 176.117 -0.088 0.000 1.100 321 I CA -0.187 60.925 61.300 -0.313 0.000 1.043 321 I CB 2.419 40.200 38.000 -0.366 0.000 1.239 321 I HN 0.768 nan 8.210 nan 0.000 0.420 322 S N 7.380 123.117 115.700 0.062 0.000 2.549 322 S HA 0.753 5.222 4.470 -0.000 0.000 0.297 322 S C -0.656 174.008 174.600 0.106 0.000 1.115 322 S CA -0.622 57.647 58.200 0.115 0.000 1.059 322 S CB 1.517 64.850 63.200 0.221 0.000 1.046 322 S HN 0.636 nan 8.310 nan 0.000 0.506 323 I N 2.089 122.711 120.570 0.087 0.000 2.560 323 I HA 0.331 4.501 4.170 -0.000 0.000 0.278 323 I C -0.402 175.772 176.117 0.095 0.000 1.089 323 I CA -0.376 60.981 61.300 0.095 0.000 1.086 323 I CB 1.584 39.650 38.000 0.110 0.000 1.202 323 I HN 0.664 nan 8.210 nan 0.000 0.471 324 K N 5.523 125.984 120.400 0.102 0.000 2.262 324 K HA 0.483 4.803 4.320 -0.000 0.000 0.282 324 K C 0.117 176.785 176.600 0.114 0.000 1.066 324 K CA -0.083 56.272 56.287 0.112 0.000 0.901 324 K CB 1.106 33.660 32.500 0.089 0.000 1.089 324 K HN 0.708 nan 8.250 nan 0.000 0.476 325 T N -0.033 114.617 114.554 0.161 0.000 2.735 325 T HA 0.241 4.591 4.350 -0.000 0.000 0.262 325 T C 1.135 175.888 174.700 0.089 0.000 0.955 325 T CA -0.583 61.593 62.100 0.127 0.000 1.022 325 T CB 0.969 69.939 68.868 0.169 0.000 1.455 325 T HN 0.522 nan 8.240 nan 0.000 0.583 326 K N 0.041 120.472 120.400 0.051 0.000 1.991 326 K HA 0.012 4.331 4.320 -0.000 0.000 0.207 326 K C 2.481 179.073 176.600 -0.013 0.000 1.045 326 K CA 0.830 57.125 56.287 0.013 0.000 0.937 326 K CB -0.203 32.294 32.500 -0.004 0.000 0.720 326 K HN 0.513 nan 8.250 nan 0.000 0.438 327 R N -0.782 119.681 120.500 -0.062 0.000 2.090 327 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 327 R C 0.825 176.987 176.300 -0.231 0.000 1.110 327 R CA 1.045 57.033 56.100 -0.188 0.000 0.973 327 R CB -0.120 29.988 30.300 -0.320 0.000 0.869 327 R HN 0.231 nan 8.270 nan 0.000 0.440 328 Y N 1.743 122.063 120.300 0.033 0.000 2.903 328 Y HA 0.007 4.557 4.550 -0.001 0.000 0.387 328 Y C 1.687 177.611 175.900 0.039 0.000 1.189 328 Y CA -0.302 57.827 58.100 0.048 0.000 1.856 328 Y CB -0.243 38.264 38.460 0.078 0.000 1.917 328 Y HN 0.173 nan 8.280 nan 0.000 0.448 329 T N -2.928 111.693 114.554 0.111 0.000 2.649 329 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 329 T C 0.694 175.456 174.700 0.103 0.000 1.036 329 T CA 1.355 63.505 62.100 0.083 0.000 1.157 329 T CB -0.499 68.396 68.868 0.044 0.000 0.861 329 T HN 0.469 nan 8.240 nan 0.000 0.445 330 N N 3.915 122.686 118.700 0.119 0.000 2.402 330 N HA 0.225 4.965 4.740 -0.000 0.000 0.259 330 N C -2.661 172.933 175.510 0.141 0.000 1.167 330 N CA -1.595 51.520 53.050 0.108 0.000 0.949 330 N CB 0.756 39.301 38.487 0.097 0.000 1.212 330 N HN 0.436 nan 8.380 nan 0.000 0.493 331 P HA -0.116 nan 4.420 nan 0.000 0.264 331 P C -0.429 176.896 177.300 0.042 0.000 1.179 331 P CA 0.174 63.330 63.100 0.093 0.000 0.763 331 P CB 0.806 32.557 31.700 0.086 0.000 0.806 332 V N 4.351 124.251 119.914 -0.024 0.000 2.406 332 V HA 0.109 4.228 4.120 -0.000 0.000 0.272 332 V C 0.603 176.655 176.094 -0.071 0.000 1.043 332 V CA -0.310 61.916 62.300 -0.123 0.000 0.915 332 V CB 1.424 33.070 31.823 -0.294 0.000 0.988 332 V HN 0.269 nan 8.190 nan 0.000 0.466 333 V N 7.321 127.189 119.914 -0.076 0.000 2.334 333 V HA 0.478 4.597 4.120 -0.000 0.000 0.281 333 V C -0.108 175.914 176.094 -0.121 0.000 1.016 333 V CA -0.331 61.929 62.300 -0.067 0.000 0.832 333 V CB 1.417 33.224 31.823 -0.027 0.000 0.999 333 V HN 0.653 nan 8.190 nan 0.000 0.439 334 I N 6.069 126.554 120.570 -0.141 0.000 2.362 334 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 334 I C -0.139 175.874 176.117 -0.172 0.000 0.994 334 I CA -0.352 60.851 61.300 -0.163 0.000 1.158 334 I CB 1.617 39.515 38.000 -0.170 0.000 1.315 334 I HN 0.746 nan 8.210 nan 0.000 0.451 335 Q N 5.374 125.079 119.800 -0.159 0.000 2.359 335 Q HA 0.901 5.241 4.340 -0.000 0.000 0.274 335 Q C -0.813 175.115 176.000 -0.121 0.000 1.074 335 Q CA -0.967 54.735 55.803 -0.169 0.000 0.810 335 Q CB 3.219 31.841 28.738 -0.193 0.000 1.342 335 Q HN 0.765 nan 8.270 nan 0.000 0.427 336 G N 0.413 109.149 108.800 -0.106 0.000 2.341 336 G HA2 0.510 4.470 3.960 -0.000 0.000 0.299 336 G HA3 0.510 4.470 3.960 -0.000 0.000 0.299 336 G C -1.553 173.316 174.900 -0.052 0.000 1.274 336 G CA -0.534 44.523 45.100 -0.071 0.000 0.853 336 G HN 0.881 nan 8.290 nan 0.000 0.493 337 A N -0.103 122.698 122.820 -0.032 0.000 2.505 337 A HA 0.503 4.822 4.320 -0.000 0.000 0.271 337 A C 1.481 179.058 177.584 -0.011 0.000 1.112 337 A CA 1.177 53.205 52.037 -0.015 0.000 0.781 337 A CB -0.125 18.868 19.000 -0.011 0.000 1.059 337 A HN 1.994 nan 8.150 nan 0.000 0.508 338 G N 1.371 110.171 108.800 -0.001 0.000 3.042 338 G HA2 0.451 4.411 3.960 -0.000 0.000 0.212 338 G HA3 0.451 4.411 3.960 -0.000 0.000 0.212 338 G C 0.505 175.423 174.900 0.030 0.000 1.166 338 G CA 0.944 46.053 45.100 0.016 0.000 0.767 338 G HN 1.267 nan 8.290 nan 0.000 0.546 339 A N -1.385 121.443 122.820 0.014 0.000 2.504 339 A HA 0.960 5.280 4.320 -0.000 0.000 0.285 339 A C 0.042 177.617 177.584 -0.016 0.000 1.261 339 A CA -0.193 51.845 52.037 0.002 0.000 0.741 339 A CB 1.119 20.112 19.000 -0.013 0.000 1.327 339 A HN 1.752 nan 8.150 nan 0.000 0.441 340 G N -2.370 106.412 108.800 -0.029 0.000 3.014 340 G HA2 0.511 4.470 3.960 -0.000 0.000 0.683 340 G HA3 0.511 4.470 3.960 -0.000 0.000 0.683 340 G C 0.441 175.335 174.900 -0.010 0.000 1.271 340 G CA 0.383 45.465 45.100 -0.031 0.000 0.843 340 G HN 2.064 nan 8.290 nan 0.000 0.612 341 A N 1.790 124.605 122.820 -0.009 0.000 1.834 341 A HA 0.279 4.598 4.320 -0.000 0.000 0.216 341 A C 2.942 180.541 177.584 0.025 0.000 1.203 341 A CA 3.731 55.777 52.037 0.014 0.000 0.621 341 A CB -1.056 17.956 19.000 0.019 0.000 0.841 341 A HN 2.515 nan 8.150 nan 0.000 0.446 342 A N -0.983 121.849 122.820 0.020 0.000 1.835 342 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 342 A C 2.236 179.831 177.584 0.018 0.000 1.199 342 A CA 1.938 53.987 52.037 0.022 0.000 0.615 342 A CB -1.367 17.641 19.000 0.013 0.000 0.838 342 A HN 0.573 nan 8.150 nan 0.000 0.444 343 V N 0.067 119.985 119.914 0.008 0.000 2.277 343 V HA -0.348 3.772 4.120 -0.000 0.000 0.255 343 V C 2.811 178.912 176.094 0.011 0.000 1.074 343 V CA 2.859 65.161 62.300 0.004 0.000 1.058 343 V CB -1.120 30.701 31.823 -0.003 0.000 0.656 343 V HN 0.724 nan 8.190 nan 0.000 0.449 344 T N -0.346 114.218 114.554 0.017 0.000 2.770 344 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 344 T C 2.001 176.722 174.700 0.036 0.000 1.039 344 T CA 1.354 63.468 62.100 0.024 0.000 1.142 344 T CB -0.472 68.410 68.868 0.024 0.000 0.868 344 T HN 0.602 nan 8.240 nan 0.000 0.435 345 A N 1.805 124.658 122.820 0.055 0.000 1.908 345 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 345 A C 2.686 180.338 177.584 0.114 0.000 1.181 345 A CA 1.949 54.052 52.037 0.110 0.000 0.627 345 A CB -1.250 17.830 19.000 0.135 0.000 0.818 345 A HN 0.511 nan 8.150 nan 0.000 0.445 346 A N -0.573 122.283 122.820 0.060 0.000 1.948 346 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 346 A C 2.376 179.974 177.584 0.024 0.000 1.177 346 A CA 2.070 54.127 52.037 0.034 0.000 0.636 346 A CB -1.355 17.652 19.000 0.010 0.000 0.815 346 A HN 0.800 nan 8.150 nan 0.000 0.449 347 G N -0.941 107.870 108.800 0.018 0.000 2.422 347 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.218 347 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.218 347 G C 1.442 176.342 174.900 -0.001 0.000 1.140 347 G CA 1.165 46.264 45.100 -0.001 0.000 0.775 347 G HN 0.338 nan 8.290 nan 0.000 0.545 348 V N 0.626 120.553 119.914 0.023 0.000 2.283 348 V HA -0.055 4.064 4.120 -0.000 0.000 0.243 348 V C 2.590 178.722 176.094 0.064 0.000 1.039 348 V CA 1.377 63.677 62.300 -0.000 0.000 1.016 348 V CB -0.494 31.285 31.823 -0.074 0.000 0.650 348 V HN 0.337 nan 8.190 nan 0.000 0.449 349 L N 1.699 123.034 121.223 0.187 0.000 2.042 349 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 349 L C 2.317 179.189 176.870 0.003 0.000 1.076 349 L CA 2.494 57.428 54.840 0.156 0.000 0.749 349 L CB -1.346 40.742 42.059 0.048 0.000 0.893 349 L HN 0.287 nan 8.230 nan 0.000 0.432 350 G N -1.276 107.517 108.800 -0.013 0.000 2.422 350 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 350 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 350 G C 1.389 176.229 174.900 -0.100 0.000 1.146 350 G CA 0.800 45.868 45.100 -0.052 0.000 0.769 350 G HN 0.421 nan 8.290 nan 0.000 0.547 351 D N 0.242 120.585 120.400 -0.095 0.000 2.084 351 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 351 D C 2.865 179.065 176.300 -0.167 0.000 0.990 351 D CA 1.035 54.938 54.000 -0.161 0.000 0.826 351 D CB -0.353 40.408 40.800 -0.065 0.000 0.971 351 D HN 0.139 nan 8.370 nan 0.000 0.453 352 V N 1.802 121.663 119.914 -0.088 0.000 2.317 352 V HA -0.281 3.838 4.120 -0.000 0.000 0.251 352 V C 2.566 178.594 176.094 -0.110 0.000 1.065 352 V CA 1.355 63.599 62.300 -0.093 0.000 1.049 352 V CB -0.492 31.259 31.823 -0.120 0.000 0.651 352 V HN 0.231 nan 8.190 nan 0.000 0.450 353 I N -0.188 120.312 120.570 -0.117 0.000 2.179 353 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 353 I C 2.435 178.526 176.117 -0.043 0.000 1.088 353 I CA 1.756 63.051 61.300 -0.008 0.000 1.357 353 I CB -0.622 37.378 38.000 0.000 0.000 1.051 353 I HN 0.288 nan 8.210 nan 0.000 0.409 354 K N 0.773 121.065 120.400 -0.180 0.000 2.360 354 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 354 K C 1.829 178.255 176.600 -0.290 0.000 1.046 354 K CA 1.171 57.277 56.287 -0.301 0.000 0.940 354 K CB -0.169 31.991 32.500 -0.566 0.000 0.748 354 K HN 0.450 nan 8.250 nan 0.000 0.465 355 I N 0.514 120.993 120.570 -0.152 0.000 2.364 355 I HA -0.100 4.070 4.170 -0.000 0.000 0.241 355 I C 2.550 178.766 176.117 0.166 0.000 1.082 355 I CA 0.594 61.936 61.300 0.070 0.000 1.401 355 I CB -0.604 37.510 38.000 0.190 0.000 1.126 355 I HN 0.018 nan 8.210 nan 0.000 0.429 356 A N 1.042 123.968 122.820 0.177 0.000 1.915 356 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 356 A C 2.234 179.902 177.584 0.139 0.000 1.198 356 A CA 2.261 54.430 52.037 0.221 0.000 0.647 356 A CB -1.031 18.211 19.000 0.403 0.000 0.825 356 A HN 0.587 nan 8.150 nan 0.000 0.456 357 Q N -1.203 118.655 119.800 0.096 0.000 2.291 357 Q HA -0.127 4.212 4.340 -0.000 0.000 0.206 357 Q C 2.116 178.160 176.000 0.072 0.000 0.976 357 Q CA 1.270 57.106 55.803 0.056 0.000 0.875 357 Q CB -0.126 28.623 28.738 0.018 0.000 0.927 357 Q HN 0.672 nan 8.270 nan 0.000 0.450 358 R N -0.267 120.304 120.500 0.119 0.000 2.189 358 R HA 0.160 4.499 4.340 -0.000 0.000 0.203 358 R C 0.800 177.270 176.300 0.283 0.000 1.012 358 R CA 0.075 56.289 56.100 0.191 0.000 1.015 358 R CB 0.210 30.614 30.300 0.174 0.000 0.938 358 R HN 0.138 nan 8.270 nan 0.000 0.472 359 L N 0.000 121.378 121.223 0.259 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.940 54.840 0.166 0.000 0.813 359 L CB 0.000 42.139 42.059 0.133 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502