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 2xrf_1_A DATA FIRST_RESID 23 DATA SEQUENCE RFVHVKNPYL DLMDEDILYH LDLGTKTHNL PAMFGDVKFV CVGGSPNRMK DATA SEQUENCE AFALFMHKEL GFEXXXXDIK DICAGTDRYC MYKTGPVLAI SHGMGIPSIS DATA SEQUENCE IMLHELIKLL HHARCCDVTI IRIGTSGGIG IAPGTVVITD IAVDSFFKPR DATA SEQUENCE FEQVILDNIV TRSTELDKEL SEELFNCSKE IPNFPTLVGH TMCTYDFYEG DATA SEQUENCE QGRLDGALCS FSREKKLDYL KRAFKAGVRN IEMESTVFAA MCGLCGLKAA DATA SEQUENCE VVCVTLLDRL DCDQINLPHD VLVEYQQRPQ LLISNFIRRR LGL 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.168 176.300 -0.221 0.000 0.893 23 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 23 R CB 0.000 30.262 30.300 -0.062 0.000 0.687 24 F N 2.239 122.139 119.950 -0.084 0.000 2.418 24 F HA 0.243 4.757 4.527 -0.022 0.000 0.341 24 F C 0.938 176.576 175.800 -0.271 0.000 1.120 24 F CA -0.189 57.682 58.000 -0.215 0.000 1.232 24 F CB 1.235 40.018 39.000 -0.361 0.000 1.175 24 F HN 0.022 nan 8.300 nan 0.000 0.569 25 V N 4.355 124.240 119.914 -0.047 0.000 2.470 25 V HA 0.076 4.182 4.120 -0.022 0.000 0.276 25 V C 0.038 176.111 176.094 -0.035 0.000 1.040 25 V CA -0.090 62.193 62.300 -0.030 0.000 1.008 25 V CB -0.230 31.588 31.823 -0.008 0.000 0.990 25 V HN 0.562 nan 8.190 nan 0.000 0.477 26 H N 2.554 121.667 119.070 0.071 0.000 2.622 26 H HA 0.585 5.127 4.556 -0.023 0.000 0.363 26 H C -0.281 174.920 175.328 -0.211 0.000 1.151 26 H CA -0.471 55.552 56.048 -0.042 0.000 1.184 26 H CB 2.266 32.017 29.762 -0.017 0.000 1.643 26 H HN 0.565 nan 8.280 nan 0.000 0.531 27 V N 0.236 119.957 119.914 -0.320 0.000 2.997 27 V HA 0.476 4.582 4.120 -0.022 0.000 0.311 27 V C 0.174 176.179 176.094 -0.148 0.000 1.066 27 V CA -0.817 61.326 62.300 -0.262 0.000 1.039 27 V CB 1.451 33.051 31.823 -0.371 0.000 1.081 27 V HN 0.660 nan 8.190 nan 0.000 0.467 28 K N 2.357 122.708 120.400 -0.081 0.000 2.877 28 K HA 0.426 4.733 4.320 -0.022 0.000 0.176 28 K C -0.763 175.832 176.600 -0.008 0.000 1.075 28 K CA -0.159 56.099 56.287 -0.049 0.000 0.939 28 K CB 0.322 32.802 32.500 -0.033 0.000 1.237 28 K HN 0.774 nan 8.250 nan 0.000 0.607 29 N N 1.612 120.305 118.700 -0.012 0.000 2.655 29 N HA 0.150 4.876 4.740 -0.022 0.000 0.277 29 N C -2.225 173.297 175.510 0.021 0.000 1.177 29 N CA -1.497 51.583 53.050 0.050 0.000 0.882 29 N CB 1.514 40.055 38.487 0.090 0.000 1.481 29 N HN 0.017 nan 8.380 nan 0.000 0.547 30 P HA -0.015 nan 4.420 nan 0.000 0.230 30 P C 0.597 177.784 177.300 -0.187 0.000 1.158 30 P CA 0.803 63.816 63.100 -0.146 0.000 0.769 30 P CB 0.178 31.729 31.700 -0.248 0.000 0.807 31 Y N -0.283 120.029 120.300 0.019 0.000 2.457 31 Y HA 0.020 4.556 4.550 -0.023 0.000 0.292 31 Y C 2.558 178.485 175.900 0.044 0.000 1.125 31 Y CA 0.467 58.584 58.100 0.028 0.000 1.254 31 Y CB -0.914 37.560 38.460 0.024 0.000 1.012 31 Y HN -0.178 nan 8.280 nan 0.000 0.555 32 L N -0.246 121.082 121.223 0.174 0.000 2.046 32 L HA -0.255 4.071 4.340 -0.022 0.000 0.208 32 L C 2.133 179.097 176.870 0.156 0.000 1.077 32 L CA 1.775 56.712 54.840 0.162 0.000 0.747 32 L CB -0.443 41.698 42.059 0.136 0.000 0.896 32 L HN 0.162 nan 8.230 nan 0.000 0.432 33 D N 0.105 120.575 120.400 0.117 0.000 2.221 33 D HA -0.187 4.439 4.640 -0.022 0.000 0.204 33 D C 2.147 178.496 176.300 0.082 0.000 0.982 33 D CA 1.122 55.183 54.000 0.101 0.000 0.857 33 D CB 0.030 40.865 40.800 0.059 0.000 0.934 33 D HN 0.248 nan 8.370 nan 0.000 0.475 34 L N -0.691 120.580 121.223 0.080 0.000 2.313 34 L HA 0.094 4.421 4.340 -0.022 0.000 0.214 34 L C 0.936 177.858 176.870 0.087 0.000 1.119 34 L CA 0.028 54.914 54.840 0.075 0.000 0.809 34 L CB -0.237 41.874 42.059 0.087 0.000 0.933 34 L HN 0.053 nan 8.230 nan 0.000 0.449 35 M N 0.130 119.792 119.600 0.104 0.000 2.217 35 M HA -0.007 4.459 4.480 -0.022 0.000 0.354 35 M C 0.822 177.166 176.300 0.073 0.000 1.225 35 M CA -0.045 55.310 55.300 0.092 0.000 1.137 35 M CB 0.878 33.543 32.600 0.108 0.000 1.576 35 M HN -0.021 nan 8.290 nan 0.000 0.461 36 D N 1.848 122.281 120.400 0.054 0.000 2.123 36 D HA -0.074 4.553 4.640 -0.022 0.000 0.200 36 D C 0.266 176.585 176.300 0.031 0.000 0.976 36 D CA 1.342 55.366 54.000 0.039 0.000 0.831 36 D CB 0.286 41.105 40.800 0.031 0.000 0.974 36 D HN 0.745 nan 8.370 nan 0.000 0.469 37 E N 0.189 120.409 120.200 0.034 0.000 2.343 37 E HA 0.432 4.768 4.350 -0.022 0.000 0.270 37 E C -1.454 175.169 176.600 0.038 0.000 0.895 37 E CA -0.898 55.514 56.400 0.020 0.000 0.767 37 E CB 2.276 31.989 29.700 0.021 0.000 1.248 37 E HN -0.330 nan 8.360 nan 0.000 0.440 38 D N 2.343 122.752 120.400 0.015 0.000 2.471 38 D HA 0.323 4.949 4.640 -0.022 0.000 0.245 38 D C -1.125 175.220 176.300 0.075 0.000 1.116 38 D CA -0.550 53.495 54.000 0.075 0.000 0.853 38 D CB 1.001 41.898 40.800 0.162 0.000 1.123 38 D HN 0.501 nan 8.370 nan 0.000 0.540 39 I N 4.543 125.172 120.570 0.098 0.000 2.301 39 I HA 0.172 4.329 4.170 -0.022 0.000 0.292 39 I C 0.231 176.435 176.117 0.145 0.000 1.046 39 I CA -0.598 60.771 61.300 0.114 0.000 1.282 39 I CB 1.075 39.143 38.000 0.114 0.000 1.409 39 I HN 0.277 nan 8.210 nan 0.000 0.484 40 L N 7.614 128.918 121.223 0.135 0.000 2.399 40 L HA 0.094 4.420 4.340 -0.022 0.000 0.257 40 L C 1.042 178.002 176.870 0.150 0.000 1.236 40 L CA -0.282 54.646 54.840 0.147 0.000 1.144 40 L CB -0.540 41.577 42.059 0.097 0.000 1.379 40 L HN 0.644 nan 8.230 nan 0.000 0.414 41 Y N 1.652 121.973 120.300 0.035 0.000 2.102 41 Y HA -0.344 4.192 4.550 -0.022 0.000 0.280 41 Y C 2.151 177.985 175.900 -0.110 0.000 1.178 41 Y CA 2.201 60.255 58.100 -0.077 0.000 1.146 41 Y CB -0.076 38.269 38.460 -0.193 0.000 0.968 41 Y HN 0.542 nan 8.280 nan 0.000 0.504 42 H N -1.047 118.081 119.070 0.096 0.000 2.502 42 H HA 0.081 4.624 4.556 -0.022 0.000 0.283 42 H C 1.821 177.223 175.328 0.124 0.000 1.015 42 H CA 1.334 57.426 56.048 0.073 0.000 1.298 42 H CB -0.086 29.875 29.762 0.331 0.000 1.411 42 H HN 0.323 nan 8.280 nan 0.000 0.556 43 L N -0.145 121.190 121.223 0.188 0.000 2.567 43 L HA 0.032 4.358 4.340 -0.022 0.000 0.225 43 L C 0.263 177.142 176.870 0.016 0.000 1.119 43 L CA 0.127 55.031 54.840 0.107 0.000 0.871 43 L CB 0.146 42.224 42.059 0.031 0.000 1.036 43 L HN 0.248 nan 8.230 nan 0.000 0.459 44 D N 0.943 121.326 120.400 -0.028 0.000 2.689 44 D HA -0.203 4.424 4.640 -0.022 0.000 0.237 44 D C -0.586 175.707 176.300 -0.011 0.000 1.148 44 D CA 0.748 54.724 54.000 -0.039 0.000 0.656 44 D CB -0.838 39.932 40.800 -0.050 0.000 1.050 44 D HN 0.178 nan 8.370 nan 0.000 0.426 45 L N -1.067 120.137 121.223 -0.031 0.000 2.303 45 L HA 0.947 5.274 4.340 -0.022 0.000 0.256 45 L C 0.890 177.784 176.870 0.040 0.000 1.034 45 L CA -0.449 54.298 54.840 -0.154 0.000 0.832 45 L CB 2.416 44.321 42.059 -0.256 0.000 1.403 45 L HN 0.136 nan 8.230 nan 0.000 0.419 46 G N -1.408 107.474 108.800 0.137 0.000 2.632 46 G HA2 0.383 4.330 3.960 -0.022 0.000 0.292 46 G HA3 0.383 4.330 3.960 -0.022 0.000 0.292 46 G C 0.134 175.112 174.900 0.130 0.000 1.465 46 G CA 0.296 45.484 45.100 0.146 0.000 0.824 46 G HN 0.623 nan 8.290 nan 0.000 0.509 47 T N -1.664 112.886 114.554 -0.006 0.000 2.951 47 T HA -0.017 4.320 4.350 -0.022 0.000 0.268 47 T C 1.846 176.544 174.700 -0.003 0.000 1.073 47 T CA 1.624 63.677 62.100 -0.078 0.000 1.134 47 T CB 0.061 68.779 68.868 -0.250 0.000 0.884 47 T HN 0.448 nan 8.240 nan 0.000 0.479 48 K N 1.157 121.569 120.400 0.019 0.000 2.098 48 K HA -0.034 4.273 4.320 -0.022 0.000 0.203 48 K C 2.465 179.066 176.600 0.003 0.000 1.051 48 K CA 1.447 57.741 56.287 0.012 0.000 0.957 48 K CB -0.174 32.334 32.500 0.014 0.000 0.738 48 K HN 0.538 nan 8.250 nan 0.000 0.447 49 T N -1.671 112.897 114.554 0.023 0.000 3.067 49 T HA 0.023 4.359 4.350 -0.022 0.000 0.261 49 T C 0.144 174.642 174.700 -0.338 0.000 1.110 49 T CA 0.365 62.402 62.100 -0.106 0.000 1.113 49 T CB -0.191 68.658 68.868 -0.031 0.000 0.917 49 T HN 0.155 nan 8.240 nan 0.000 0.499 50 H N 0.187 119.272 119.070 0.024 0.000 2.895 50 H HA 0.559 5.102 4.556 -0.022 0.000 0.373 50 H C -0.964 174.383 175.328 0.031 0.000 1.174 50 H CA -1.051 55.019 56.048 0.036 0.000 1.144 50 H CB 1.071 30.881 29.762 0.081 0.000 1.793 50 H HN -0.038 nan 8.280 nan 0.000 0.551 51 N N 2.683 121.465 118.700 0.138 0.000 2.767 51 N HA 0.079 4.805 4.740 -0.022 0.000 0.238 51 N C 0.429 176.005 175.510 0.110 0.000 1.083 51 N CA 0.029 53.130 53.050 0.084 0.000 0.964 51 N CB 0.060 38.566 38.487 0.032 0.000 1.252 51 N HN 0.625 nan 8.380 nan 0.000 0.512 52 L N 2.806 124.133 121.223 0.174 0.000 2.046 52 L HA -0.020 4.307 4.340 -0.022 0.000 0.208 52 L C -0.632 176.382 176.870 0.239 0.000 1.077 52 L CA 1.100 56.117 54.840 0.295 0.000 0.747 52 L CB -1.230 41.010 42.059 0.302 0.000 0.896 52 L HN 0.352 nan 8.230 nan 0.000 0.432 53 P HA -0.129 nan 4.420 nan 0.000 0.218 53 P C 1.353 178.691 177.300 0.065 0.000 1.149 53 P CA 1.576 64.741 63.100 0.109 0.000 0.817 53 P CB 0.055 31.799 31.700 0.074 0.000 0.785 54 A N -1.294 121.543 122.820 0.027 0.000 1.930 54 A HA -0.054 4.253 4.320 -0.022 0.000 0.215 54 A C 2.126 179.654 177.584 -0.092 0.000 1.176 54 A CA 1.270 53.296 52.037 -0.018 0.000 0.632 54 A CB -1.198 17.790 19.000 -0.020 0.000 0.819 54 A HN 0.080 nan 8.150 nan 0.000 0.445 55 M N -2.088 117.399 119.600 -0.189 0.000 2.200 55 M HA 0.066 4.533 4.480 -0.022 0.000 0.265 55 M C 0.739 176.646 176.300 -0.654 0.000 1.066 55 M CA 1.406 56.382 55.300 -0.540 0.000 1.127 55 M CB -0.010 32.029 32.600 -0.934 0.000 1.379 55 M HN 0.447 nan 8.290 nan 0.000 0.420 56 F N -1.888 118.088 119.950 0.045 0.000 2.746 56 F HA 0.368 4.881 4.527 -0.023 0.000 0.320 56 F C 1.993 177.814 175.800 0.036 0.000 1.097 56 F CA -0.324 57.702 58.000 0.043 0.000 1.195 56 F CB -0.797 38.229 39.000 0.044 0.000 1.056 56 F HN 0.026 nan 8.300 nan 0.000 0.562 57 G N 0.762 109.654 108.800 0.153 0.000 2.462 57 G HA2 -0.274 3.672 3.960 -0.022 0.000 0.220 57 G HA3 -0.274 3.672 3.960 -0.022 0.000 0.220 57 G C 1.335 176.276 174.900 0.069 0.000 1.121 57 G CA 1.468 46.630 45.100 0.104 0.000 0.758 57 G HN 0.453 nan 8.290 nan 0.000 0.559 58 D N 0.258 120.697 120.400 0.066 0.000 2.339 58 D HA 0.023 4.650 4.640 -0.022 0.000 0.217 58 D C 0.678 177.014 176.300 0.060 0.000 1.050 58 D CA -0.266 53.763 54.000 0.048 0.000 0.856 58 D CB -0.260 40.570 40.800 0.049 0.000 0.922 58 D HN 0.109 nan 8.370 nan 0.000 0.518 59 V N 1.587 121.557 119.914 0.093 0.000 2.540 59 V HA -0.007 4.100 4.120 -0.022 0.000 0.297 59 V C 1.212 177.296 176.094 -0.016 0.000 1.024 59 V CA 0.387 62.747 62.300 0.100 0.000 1.105 59 V CB 1.207 33.128 31.823 0.165 0.000 0.938 59 V HN 0.091 nan 8.190 nan 0.000 0.482 60 K N 3.735 124.078 120.400 -0.094 0.000 2.474 60 K HA 0.298 4.605 4.320 -0.022 0.000 0.204 60 K C -0.426 175.763 176.600 -0.685 0.000 1.220 60 K CA 0.449 56.477 56.287 -0.431 0.000 0.966 60 K CB 0.861 33.001 32.500 -0.600 0.000 1.049 60 K HN 0.524 nan 8.250 nan 0.000 0.554 61 F N 0.852 120.879 119.950 0.128 0.000 2.539 61 F HA 0.369 4.883 4.527 -0.022 0.000 0.318 61 F C -0.237 175.668 175.800 0.175 0.000 1.135 61 F CA -1.183 56.920 58.000 0.172 0.000 0.915 61 F CB 1.893 41.019 39.000 0.211 0.000 1.176 61 F HN -0.447 nan 8.300 nan 0.000 0.440 62 V N 2.518 122.612 119.914 0.300 0.000 2.409 62 V HA 0.399 4.506 4.120 -0.022 0.000 0.291 62 V C -0.752 175.474 176.094 0.221 0.000 1.020 62 V CA -0.763 61.675 62.300 0.229 0.000 0.848 62 V CB 1.717 33.626 31.823 0.142 0.000 0.990 62 V HN 0.948 nan 8.190 nan 0.000 0.430 63 C N 6.815 126.226 119.300 0.186 0.000 2.319 63 C HA 0.846 5.293 4.460 -0.022 0.000 0.323 63 C C -0.154 174.820 174.990 -0.027 0.000 1.277 63 C CA -0.340 58.691 59.018 0.022 0.000 1.517 63 C CB 0.351 27.998 27.740 -0.155 0.000 2.206 63 C HN 0.879 nan 8.230 nan 0.000 0.486 64 V N 4.257 124.134 119.914 -0.062 0.000 2.680 64 V HA 1.069 5.176 4.120 -0.022 0.000 0.309 64 V C -0.040 175.984 176.094 -0.116 0.000 1.052 64 V CA 0.097 62.385 62.300 -0.020 0.000 0.908 64 V CB 1.321 33.218 31.823 0.124 0.000 1.001 64 V HN 1.190 nan 8.190 nan 0.000 0.431 65 G N 1.585 110.244 108.800 -0.235 0.000 2.684 65 G HA2 0.602 4.548 3.960 -0.022 0.000 0.290 65 G HA3 0.602 4.548 3.960 -0.022 0.000 0.290 65 G C 0.367 174.784 174.900 -0.805 0.000 1.425 65 G CA -0.101 44.764 45.100 -0.391 0.000 0.822 65 G HN 1.159 nan 8.290 nan 0.000 0.482 66 G N -0.396 108.012 108.800 -0.653 0.000 2.404 66 G HA2 0.137 4.083 3.960 -0.022 0.000 0.213 66 G HA3 0.137 4.083 3.960 -0.022 0.000 0.213 66 G C 1.108 175.881 174.900 -0.211 0.000 1.189 66 G CA 1.325 46.123 45.100 -0.503 0.000 0.796 66 G HN 1.019 nan 8.290 nan 0.000 0.532 67 S N 1.372 116.995 115.700 -0.128 0.000 2.488 67 S HA 0.321 4.777 4.470 -0.022 0.000 0.278 67 S C -1.098 173.501 174.600 -0.001 0.000 1.259 67 S CA -1.170 57.002 58.200 -0.047 0.000 1.061 67 S CB 1.497 64.678 63.200 -0.031 0.000 0.910 67 S HN -0.028 nan 8.310 nan 0.000 0.491 68 P HA -0.035 nan 4.420 nan 0.000 0.217 68 P C 0.976 178.351 177.300 0.125 0.000 1.150 68 P CA 0.847 64.009 63.100 0.104 0.000 0.832 68 P CB 0.108 31.864 31.700 0.093 0.000 0.787 69 N N -0.461 118.283 118.700 0.074 0.000 2.120 69 N HA -0.147 4.580 4.740 -0.022 0.000 0.188 69 N C 1.830 177.369 175.510 0.048 0.000 1.024 69 N CA 1.060 54.144 53.050 0.057 0.000 0.852 69 N CB -0.693 37.816 38.487 0.037 0.000 1.003 69 N HN 0.044 nan 8.380 nan 0.000 0.424 70 R N 0.255 120.781 120.500 0.043 0.000 2.092 70 R HA 0.095 4.422 4.340 -0.022 0.000 0.231 70 R C 1.708 178.066 176.300 0.098 0.000 1.119 70 R CA 1.106 57.232 56.100 0.044 0.000 0.970 70 R CB -0.117 30.189 30.300 0.009 0.000 0.864 70 R HN 0.045 nan 8.270 nan 0.000 0.440 71 M N 0.477 120.149 119.600 0.120 0.000 2.288 71 M HA 0.004 4.471 4.480 -0.022 0.000 0.266 71 M C 1.985 178.419 176.300 0.223 0.000 1.072 71 M CA 1.370 56.801 55.300 0.219 0.000 1.132 71 M CB -0.735 31.994 32.600 0.214 0.000 1.386 71 M HN 0.179 nan 8.290 nan 0.000 0.432 72 K N 0.502 120.945 120.400 0.072 0.000 2.026 72 K HA -0.094 4.212 4.320 -0.022 0.000 0.208 72 K C 1.944 178.431 176.600 -0.188 0.000 1.048 72 K CA 1.603 57.691 56.287 -0.331 0.000 0.929 72 K CB -0.002 32.362 32.500 -0.226 0.000 0.713 72 K HN 0.211 nan 8.250 nan 0.000 0.439 73 A N 0.595 123.400 122.820 -0.025 0.000 1.933 73 A HA -0.156 4.150 4.320 -0.022 0.000 0.218 73 A C 1.965 179.605 177.584 0.093 0.000 1.175 73 A CA 1.282 53.330 52.037 0.019 0.000 0.628 73 A CB -0.743 18.275 19.000 0.030 0.000 0.814 73 A HN 0.553 nan 8.150 nan 0.000 0.444 74 F N 0.994 120.969 119.950 0.041 0.000 2.146 74 F HA 0.004 4.517 4.527 -0.024 0.000 0.298 74 F C 2.424 178.336 175.800 0.188 0.000 1.096 74 F CA 1.137 59.219 58.000 0.136 0.000 1.275 74 F CB -0.432 38.633 39.000 0.109 0.000 1.008 74 F HN 0.234 nan 8.300 nan 0.000 0.480 75 A N 0.898 123.709 122.820 -0.016 0.000 1.902 75 A HA -0.111 4.196 4.320 -0.022 0.000 0.217 75 A C 2.284 179.803 177.584 -0.109 0.000 1.181 75 A CA 1.792 53.779 52.037 -0.084 0.000 0.623 75 A CB -1.221 17.777 19.000 -0.003 0.000 0.818 75 A HN 0.501 nan 8.150 nan 0.000 0.443 76 L N -1.941 119.222 121.223 -0.099 0.000 2.046 76 L HA -0.163 4.163 4.340 -0.022 0.000 0.208 76 L C 2.495 179.386 176.870 0.035 0.000 1.077 76 L CA 1.689 56.503 54.840 -0.043 0.000 0.747 76 L CB -0.590 41.438 42.059 -0.052 0.000 0.896 76 L HN 0.535 nan 8.230 nan 0.000 0.432 77 F N 0.049 119.918 119.950 -0.135 0.000 2.102 77 F HA -0.248 4.266 4.527 -0.021 0.000 0.298 77 F C 2.518 178.210 175.800 -0.181 0.000 1.105 77 F CA 1.506 59.425 58.000 -0.134 0.000 1.239 77 F CB -0.119 38.803 39.000 -0.130 0.000 0.991 77 F HN -0.058 nan 8.300 nan 0.000 0.474 78 M N 0.072 119.411 119.600 -0.434 0.000 2.159 78 M HA -0.222 4.245 4.480 -0.022 0.000 0.263 78 M C 2.414 178.583 176.300 -0.218 0.000 1.063 78 M CA 1.635 56.649 55.300 -0.478 0.000 1.110 78 M CB -1.804 30.495 32.600 -0.503 0.000 1.374 78 M HN 0.407 nan 8.290 nan 0.000 0.411 79 H N 0.686 119.671 119.070 -0.143 0.000 2.289 79 H HA -0.188 4.354 4.556 -0.023 0.000 0.296 79 H C 1.840 177.195 175.328 0.045 0.000 1.091 79 H CA 2.191 58.267 56.048 0.046 0.000 1.274 79 H CB 0.154 29.922 29.762 0.009 0.000 1.364 79 H HN 0.333 nan 8.280 nan 0.000 0.490 80 K N -0.005 120.342 120.400 -0.088 0.000 2.057 80 K HA -0.104 4.202 4.320 -0.022 0.000 0.207 80 K C 2.184 178.610 176.600 -0.290 0.000 1.049 80 K CA 1.260 57.446 56.287 -0.167 0.000 0.931 80 K CB 0.110 32.544 32.500 -0.109 0.000 0.714 80 K HN 0.354 nan 8.250 nan 0.000 0.440 81 E N 0.837 120.787 120.200 -0.417 0.000 2.204 81 E HA -0.110 4.227 4.350 -0.022 0.000 0.194 81 E C 1.830 178.219 176.600 -0.352 0.000 0.989 81 E CA 0.784 56.921 56.400 -0.438 0.000 0.824 81 E CB 0.029 29.356 29.700 -0.622 0.000 0.756 81 E HN 0.351 nan 8.360 nan 0.000 0.477 82 L N -0.505 120.512 121.223 -0.344 0.000 2.554 82 L HA 0.066 4.392 4.340 -0.022 0.000 0.226 82 L C 1.439 177.923 176.870 -0.644 0.000 1.137 82 L CA 0.617 55.216 54.840 -0.401 0.000 0.863 82 L CB -0.053 41.854 42.059 -0.253 0.000 0.985 82 L HN 0.252 nan 8.230 nan 0.000 0.451 83 G N -0.782 107.682 108.800 -0.561 0.000 2.184 83 G HA2 -0.247 3.699 3.960 -0.022 0.000 0.206 83 G HA3 -0.247 3.699 3.960 -0.022 0.000 0.206 83 G C 0.165 174.755 174.900 -0.517 0.000 0.995 83 G CA -0.593 44.198 45.100 -0.514 0.000 0.651 83 G HN 0.164 nan 8.290 nan 0.000 0.511 84 F N 1.623 121.364 119.950 -0.348 0.000 2.406 84 F HA 0.585 5.099 4.527 -0.023 0.000 0.327 84 F C 1.219 176.850 175.800 -0.281 0.000 1.153 84 F CA -0.432 57.324 58.000 -0.406 0.000 1.218 84 F CB 0.583 39.088 39.000 -0.825 0.000 1.215 84 F HN 0.074 nan 8.300 nan 0.000 0.570 91 I N 1.216 121.746 120.570 -0.066 0.000 2.821 91 I HA 0.096 4.252 4.170 -0.022 0.000 0.294 91 I C 0.839 177.032 176.117 0.127 0.000 1.210 91 I CA 0.707 61.987 61.300 -0.033 0.000 1.430 91 I CB -0.057 37.863 38.000 -0.132 0.000 1.356 91 I HN 0.398 nan 8.210 nan 0.000 0.563 92 K N 5.733 126.220 120.400 0.146 0.000 2.339 92 K HA 0.080 4.387 4.320 -0.022 0.000 0.286 92 K C -0.263 176.463 176.600 0.210 0.000 1.050 92 K CA -0.599 55.783 56.287 0.158 0.000 0.956 92 K CB 0.398 32.943 32.500 0.075 0.000 0.990 92 K HN 0.636 nan 8.250 nan 0.000 0.475 93 D N 2.637 123.113 120.400 0.127 0.000 2.339 93 D HA 0.098 4.725 4.640 -0.022 0.000 0.256 93 D C 0.872 177.116 176.300 -0.093 0.000 1.214 93 D CA -0.469 53.424 54.000 -0.178 0.000 0.877 93 D CB 0.429 41.148 40.800 -0.135 0.000 1.111 93 D HN 0.458 nan 8.370 nan 0.000 0.478 94 I N 2.306 122.811 120.570 -0.108 0.000 2.454 94 I HA -0.229 3.927 4.170 -0.022 0.000 0.254 94 I C 1.489 177.602 176.117 -0.007 0.000 1.156 94 I CA 0.605 61.904 61.300 -0.002 0.000 1.433 94 I CB 0.059 38.107 38.000 0.079 0.000 1.082 94 I HN 0.430 nan 8.210 nan 0.000 0.432 95 C N 1.252 120.519 119.300 -0.055 0.000 2.404 95 C HA 0.446 4.892 4.460 -0.022 0.000 0.325 95 C C 2.460 177.436 174.990 -0.023 0.000 1.363 95 C CA -0.465 58.538 59.018 -0.024 0.000 1.775 95 C CB -1.508 26.230 27.740 -0.004 0.000 2.254 95 C HN 0.484 nan 8.230 nan 0.000 0.568 96 A N 1.241 124.051 122.820 -0.017 0.000 2.032 96 A HA -0.025 4.281 4.320 -0.022 0.000 0.221 96 A C 2.301 179.888 177.584 0.004 0.000 1.165 96 A CA 2.011 54.048 52.037 0.000 0.000 0.645 96 A CB -0.649 18.362 19.000 0.018 0.000 0.807 96 A HN 0.625 nan 8.150 nan 0.000 0.453 97 G N -1.869 106.934 108.800 0.004 0.000 2.679 97 G HA2 0.222 4.169 3.960 -0.022 0.000 0.212 97 G HA3 0.222 4.169 3.960 -0.022 0.000 0.212 97 G C 0.627 175.511 174.900 -0.027 0.000 1.137 97 G CA 1.267 46.365 45.100 -0.003 0.000 0.787 97 G HN 0.586 nan 8.290 nan 0.000 0.534 98 T N -0.519 114.016 114.554 -0.031 0.000 2.912 98 T HA 0.387 4.723 4.350 -0.022 0.000 0.299 98 T C -0.009 174.666 174.700 -0.042 0.000 1.052 98 T CA -0.205 61.863 62.100 -0.053 0.000 0.996 98 T CB 1.825 70.648 68.868 -0.075 0.000 1.070 98 T HN 0.041 nan 8.240 nan 0.000 0.465 99 D N 2.947 123.313 120.400 -0.056 0.000 2.339 99 D HA 0.077 4.703 4.640 -0.022 0.000 0.217 99 D C 1.578 177.815 176.300 -0.105 0.000 1.050 99 D CA -0.124 53.845 54.000 -0.052 0.000 0.856 99 D CB 0.202 40.980 40.800 -0.037 0.000 0.922 99 D HN 0.263 nan 8.370 nan 0.000 0.518 100 R N -0.135 120.258 120.500 -0.179 0.000 2.066 100 R HA 0.029 4.356 4.340 -0.022 0.000 0.232 100 R C 0.088 176.017 176.300 -0.620 0.000 1.131 100 R CA 0.990 56.832 56.100 -0.429 0.000 0.955 100 R CB -0.535 29.466 30.300 -0.499 0.000 0.851 100 R HN 0.304 nan 8.270 nan 0.000 0.432 101 Y N -2.168 118.142 120.300 0.016 0.000 2.581 101 Y HA 0.362 4.899 4.550 -0.023 0.000 0.345 101 Y C -0.417 175.464 175.900 -0.031 0.000 1.036 101 Y CA -1.283 56.819 58.100 0.005 0.000 1.042 101 Y CB 1.595 40.064 38.460 0.015 0.000 1.289 101 Y HN -0.166 nan 8.280 nan 0.000 0.471 102 C N 3.028 122.400 119.300 0.120 0.000 2.498 102 C HA 0.758 5.204 4.460 -0.022 0.000 0.316 102 C C -0.420 174.461 174.990 -0.182 0.000 1.209 102 C CA -0.879 58.098 59.018 -0.070 0.000 1.518 102 C CB 0.943 28.684 27.740 0.002 0.000 2.147 102 C HN 0.852 nan 8.230 nan 0.000 0.483 103 M N 3.400 122.747 119.600 -0.422 0.000 2.327 103 M HA 0.586 5.053 4.480 -0.022 0.000 0.298 103 M C -2.022 173.971 176.300 -0.511 0.000 1.065 103 M CA -0.192 54.932 55.300 -0.293 0.000 0.916 103 M CB 1.437 33.987 32.600 -0.083 0.000 1.630 103 M HN 0.810 nan 8.290 nan 0.000 0.442 104 Y N 2.451 122.839 120.300 0.146 0.000 2.462 104 Y HA 0.572 5.109 4.550 -0.023 0.000 0.346 104 Y C -0.674 175.321 175.900 0.158 0.000 0.976 104 Y CA -0.863 57.316 58.100 0.131 0.000 1.044 104 Y CB 1.866 40.394 38.460 0.113 0.000 1.230 104 Y HN 0.506 nan 8.280 nan 0.000 0.455 105 K N 1.590 122.152 120.400 0.270 0.000 2.426 105 K HA 0.607 4.913 4.320 -0.022 0.000 0.254 105 K C -1.336 175.358 176.600 0.157 0.000 0.936 105 K CA -0.588 55.829 56.287 0.217 0.000 0.801 105 K CB 1.337 33.944 32.500 0.177 0.000 1.139 105 K HN 0.815 nan 8.250 nan 0.000 0.424 106 T N 1.140 115.798 114.554 0.173 0.000 2.930 106 T HA 0.556 4.893 4.350 -0.022 0.000 0.313 106 T C 0.643 175.453 174.700 0.184 0.000 1.019 106 T CA 0.067 62.258 62.100 0.153 0.000 1.004 106 T CB 1.233 70.230 68.868 0.215 0.000 0.987 106 T HN 0.875 nan 8.240 nan 0.000 0.456 107 G N 5.283 114.159 108.800 0.128 0.000 2.622 107 G HA2 -0.231 3.715 3.960 -0.022 0.000 0.307 107 G HA3 -0.231 3.715 3.960 -0.022 0.000 0.307 107 G C -1.574 173.440 174.900 0.190 0.000 1.226 107 G CA 0.109 45.324 45.100 0.192 0.000 0.997 107 G HN 0.742 nan 8.290 nan 0.000 0.551 108 P HA 0.297 nan 4.420 nan 0.000 0.253 108 P C 0.143 177.646 177.300 0.339 0.000 1.260 108 P CA 0.439 63.690 63.100 0.251 0.000 0.800 108 P CB 0.124 31.991 31.700 0.278 0.000 1.162 109 V N 1.634 121.746 119.914 0.330 0.000 2.370 109 V HA 0.265 4.372 4.120 -0.022 0.000 0.279 109 V C 0.144 176.431 176.094 0.321 0.000 1.029 109 V CA -0.785 61.734 62.300 0.364 0.000 0.870 109 V CB 1.590 33.597 31.823 0.307 0.000 0.984 109 V HN -0.085 nan 8.190 nan 0.000 0.451 110 L N 4.865 126.285 121.223 0.328 0.000 2.296 110 L HA 0.840 5.167 4.340 -0.022 0.000 0.286 110 L C 0.225 177.285 176.870 0.316 0.000 1.023 110 L CA -0.206 54.811 54.840 0.295 0.000 0.812 110 L CB 1.382 43.583 42.059 0.238 0.000 1.223 110 L HN 0.766 nan 8.230 nan 0.000 0.421 111 A N 6.891 129.918 122.820 0.345 0.000 2.287 111 A HA 0.826 5.132 4.320 -0.022 0.000 0.317 111 A C -0.868 176.876 177.584 0.266 0.000 1.220 111 A CA -0.384 51.882 52.037 0.381 0.000 0.835 111 A CB 0.270 19.621 19.000 0.586 0.000 1.180 111 A HN 0.635 nan 8.150 nan 0.000 0.500 112 I N 2.114 122.781 120.570 0.161 0.000 2.533 112 I HA 0.352 4.509 4.170 -0.022 0.000 0.290 112 I C 0.515 176.672 176.117 0.067 0.000 1.056 112 I CA -0.646 60.710 61.300 0.093 0.000 1.057 112 I CB 2.451 40.470 38.000 0.031 0.000 1.240 112 I HN 0.666 nan 8.210 nan 0.000 0.423 113 S N 2.620 118.372 115.700 0.086 0.000 2.601 113 S HA 0.343 4.799 4.470 -0.022 0.000 0.271 113 S C 0.173 174.863 174.600 0.149 0.000 1.305 113 S CA -0.104 58.124 58.200 0.046 0.000 1.022 113 S CB 0.796 64.053 63.200 0.095 0.000 0.940 113 S HN 0.892 nan 8.310 nan 0.000 0.525 114 H N -0.485 118.684 119.070 0.165 0.000 3.367 114 H HA 0.520 5.062 4.556 -0.024 0.000 0.257 114 H C 0.932 176.417 175.328 0.262 0.000 1.201 114 H CA -0.360 55.818 56.048 0.216 0.000 1.102 114 H CB -0.498 29.279 29.762 0.025 0.000 1.656 114 H HN 1.198 nan 8.280 nan 0.000 0.662 115 G N 1.074 110.009 108.800 0.225 0.000 2.598 115 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.244 115 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.244 115 G C -0.395 174.635 174.900 0.217 0.000 1.302 115 G CA -0.048 45.150 45.100 0.164 0.000 0.903 115 G HN 0.412 nan 8.290 nan 0.000 0.575 116 M N 1.013 120.697 119.600 0.140 0.000 2.364 116 M HA 0.588 5.054 4.480 -0.022 0.000 0.334 116 M C 0.525 176.887 176.300 0.103 0.000 1.107 116 M CA 0.586 55.956 55.300 0.118 0.000 0.988 116 M CB 1.643 34.274 32.600 0.051 0.000 1.673 116 M HN 2.557 nan 8.290 nan 0.000 0.441 117 G N 1.753 110.598 108.800 0.075 0.000 2.663 117 G HA2 -0.136 3.811 3.960 -0.022 0.000 0.686 117 G HA3 -0.136 3.811 3.960 -0.022 0.000 0.686 117 G C 0.098 174.992 174.900 -0.010 0.000 1.246 117 G CA -0.828 44.293 45.100 0.035 0.000 0.795 117 G HN 0.785 nan 8.290 nan 0.000 0.627 118 I N 1.191 121.724 120.570 -0.062 0.000 2.151 118 I HA -0.129 4.028 4.170 -0.022 0.000 0.243 118 I C 0.256 176.401 176.117 0.046 0.000 1.080 118 I CA 2.217 63.477 61.300 -0.068 0.000 1.339 118 I CB -0.692 37.235 38.000 -0.122 0.000 1.039 118 I HN 0.475 nan 8.210 nan 0.000 0.409 119 P HA -0.158 nan 4.420 nan 0.000 0.216 119 P C 1.889 179.250 177.300 0.102 0.000 1.153 119 P CA 1.481 64.660 63.100 0.132 0.000 0.848 119 P CB 0.023 31.811 31.700 0.146 0.000 0.787 120 S N -1.083 114.681 115.700 0.107 0.000 2.356 120 S HA -0.136 4.320 4.470 -0.022 0.000 0.223 120 S C 1.867 176.574 174.600 0.178 0.000 1.032 120 S CA 0.886 59.184 58.200 0.164 0.000 1.005 120 S CB -0.955 62.351 63.200 0.177 0.000 0.867 120 S HN -0.001 nan 8.310 nan 0.000 0.449 121 I N 1.307 121.898 120.570 0.036 0.000 2.439 121 I HA -0.138 4.019 4.170 -0.022 0.000 0.251 121 I C 2.412 178.484 176.117 -0.076 0.000 1.139 121 I CA 1.524 62.757 61.300 -0.112 0.000 1.438 121 I CB -0.374 37.366 38.000 -0.433 0.000 1.085 121 I HN 0.537 nan 8.210 nan 0.000 0.427 122 S N 1.256 116.942 115.700 -0.024 0.000 2.359 122 S HA -0.223 4.234 4.470 -0.022 0.000 0.224 122 S C 1.986 176.661 174.600 0.126 0.000 1.035 122 S CA 1.503 59.721 58.200 0.031 0.000 1.018 122 S CB -1.006 62.258 63.200 0.106 0.000 0.876 122 S HN 0.523 nan 8.310 nan 0.000 0.448 123 I N 1.265 121.892 120.570 0.095 0.000 2.127 123 I HA -0.198 3.959 4.170 -0.022 0.000 0.241 123 I C 2.978 179.093 176.117 -0.004 0.000 1.075 123 I CA 1.891 63.221 61.300 0.050 0.000 1.334 123 I CB -0.447 37.507 38.000 -0.077 0.000 1.040 123 I HN 0.354 nan 8.210 nan 0.000 0.405 124 M N 0.864 120.358 119.600 -0.176 0.000 2.065 124 M HA -0.226 4.240 4.480 -0.022 0.000 0.259 124 M C 2.414 178.601 176.300 -0.188 0.000 1.069 124 M CA 2.109 57.154 55.300 -0.426 0.000 1.110 124 M CB -0.592 31.606 32.600 -0.669 0.000 1.328 124 M HN 0.221 nan 8.290 nan 0.000 0.405 125 L N -1.071 120.080 121.223 -0.122 0.000 2.083 125 L HA -0.277 4.050 4.340 -0.022 0.000 0.209 125 L C 2.670 179.472 176.870 -0.114 0.000 1.083 125 L CA 1.102 55.869 54.840 -0.122 0.000 0.752 125 L CB -1.094 40.870 42.059 -0.158 0.000 0.899 125 L HN 0.409 nan 8.230 nan 0.000 0.433 126 H N 0.222 119.256 119.070 -0.060 0.000 2.321 126 H HA -0.152 4.391 4.556 -0.022 0.000 0.300 126 H C 2.176 177.494 175.328 -0.017 0.000 1.087 126 H CA 1.717 57.749 56.048 -0.027 0.000 1.319 126 H CB 0.150 29.915 29.762 0.006 0.000 1.379 126 H HN 0.464 nan 8.280 nan 0.000 0.501 127 E N 0.122 120.393 120.200 0.118 0.000 2.107 127 E HA -0.118 4.219 4.350 -0.022 0.000 0.191 127 E C 2.307 178.902 176.600 -0.008 0.000 0.982 127 E CA 0.421 56.864 56.400 0.073 0.000 0.809 127 E CB -0.026 29.723 29.700 0.083 0.000 0.756 127 E HN 0.142 nan 8.360 nan 0.000 0.459 128 L N 1.136 122.319 121.223 -0.067 0.000 2.056 128 L HA -0.110 4.216 4.340 -0.022 0.000 0.207 128 L C 2.053 178.870 176.870 -0.087 0.000 1.078 128 L CA 1.439 56.213 54.840 -0.110 0.000 0.749 128 L CB -0.213 41.775 42.059 -0.119 0.000 0.901 128 L HN 0.046 nan 8.230 nan 0.000 0.433 129 I N -0.472 120.053 120.570 -0.074 0.000 2.226 129 I HA -0.308 3.849 4.170 -0.022 0.000 0.245 129 I C 2.449 178.542 176.117 -0.041 0.000 1.100 129 I CA 1.372 62.631 61.300 -0.069 0.000 1.374 129 I CB -0.378 37.560 38.000 -0.102 0.000 1.057 129 I HN 0.245 nan 8.210 nan 0.000 0.413 130 K N 0.540 120.921 120.400 -0.031 0.000 2.057 130 K HA -0.206 4.101 4.320 -0.022 0.000 0.207 130 K C 2.187 178.751 176.600 -0.060 0.000 1.049 130 K CA 1.446 57.692 56.287 -0.067 0.000 0.931 130 K CB -0.368 32.148 32.500 0.026 0.000 0.714 130 K HN 0.304 nan 8.250 nan 0.000 0.440 131 L N 1.322 122.556 121.223 0.018 0.000 2.012 131 L HA -0.210 4.117 4.340 -0.022 0.000 0.210 131 L C 2.096 178.966 176.870 0.001 0.000 1.073 131 L CA 1.381 56.233 54.840 0.019 0.000 0.748 131 L CB -0.177 41.767 42.059 -0.192 0.000 0.891 131 L HN 0.153 nan 8.230 nan 0.000 0.431 132 L N -0.868 120.331 121.223 -0.040 0.000 2.141 132 L HA -0.234 4.092 4.340 -0.022 0.000 0.209 132 L C 2.590 179.488 176.870 0.048 0.000 1.094 132 L CA 1.320 56.159 54.840 -0.002 0.000 0.763 132 L CB -0.770 41.275 42.059 -0.023 0.000 0.908 132 L HN 0.455 nan 8.230 nan 0.000 0.437 133 H N -0.912 118.117 119.070 -0.068 0.000 2.363 133 H HA -0.133 4.410 4.556 -0.023 0.000 0.301 133 H C 2.337 177.641 175.328 -0.039 0.000 1.074 133 H CA 1.569 57.569 56.048 -0.081 0.000 1.354 133 H CB 0.074 29.749 29.762 -0.146 0.000 1.397 133 H HN 0.246 nan 8.280 nan 0.000 0.516 134 H N -0.322 118.728 119.070 -0.033 0.000 2.387 134 H HA 0.028 4.570 4.556 -0.022 0.000 0.299 134 H C 2.059 177.370 175.328 -0.029 0.000 1.090 134 H CA 1.260 57.273 56.048 -0.059 0.000 1.332 134 H CB -0.503 29.287 29.762 0.046 0.000 1.386 134 H HN 0.570 nan 8.280 nan 0.000 0.516 135 A N 0.585 123.496 122.820 0.151 0.000 2.235 135 A HA -0.008 4.298 4.320 -0.022 0.000 0.208 135 A C 1.025 178.669 177.584 0.100 0.000 1.172 135 A CA 0.127 52.256 52.037 0.153 0.000 0.786 135 A CB -0.246 18.891 19.000 0.228 0.000 0.804 135 A HN 0.419 nan 8.150 nan 0.000 0.479 136 R N -1.906 118.622 120.500 0.047 0.000 3.422 136 R HA -0.171 4.156 4.340 -0.022 0.000 0.267 136 R C -0.470 175.949 176.300 0.199 0.000 1.074 136 R CA 0.394 56.559 56.100 0.108 0.000 0.718 136 R CB -3.076 27.282 30.300 0.097 0.000 1.157 136 R HN 0.546 nan 8.270 nan 0.000 0.440 137 C N 0.144 119.504 119.300 0.101 0.000 2.676 137 C HA 0.443 4.889 4.460 -0.022 0.000 0.416 137 C C 1.683 176.596 174.990 -0.128 0.000 1.299 137 C CA -0.320 58.702 59.018 0.007 0.000 2.048 137 C CB -0.019 27.724 27.740 0.005 0.000 2.713 137 C HN 0.722 nan 8.230 nan 0.000 0.624 138 C N 0.849 119.971 119.300 -0.297 0.000 3.090 138 C HA 0.691 5.138 4.460 -0.022 0.000 0.305 138 C C -0.787 174.003 174.990 -0.333 0.000 1.292 138 C CA -0.755 57.947 59.018 -0.528 0.000 1.482 138 C CB 1.278 28.322 27.740 -1.160 0.000 1.897 138 C HN 0.926 nan 8.230 nan 0.000 0.469 139 D N 0.630 120.857 120.400 -0.289 0.000 2.689 139 D HA -0.123 4.504 4.640 -0.022 0.000 0.237 139 D C -0.179 175.996 176.300 -0.208 0.000 1.148 139 D CA 0.877 54.753 54.000 -0.207 0.000 0.656 139 D CB -1.087 39.596 40.800 -0.196 0.000 1.050 139 D HN 0.705 nan 8.370 nan 0.000 0.426 140 V N 0.688 120.498 119.914 -0.172 0.000 2.432 140 V HA 0.298 4.405 4.120 -0.022 0.000 0.275 140 V C 0.980 177.018 176.094 -0.094 0.000 1.043 140 V CA -0.108 62.099 62.300 -0.155 0.000 0.925 140 V CB 1.961 33.722 31.823 -0.103 0.000 0.985 140 V HN 0.091 nan 8.190 nan 0.000 0.466 141 T N 6.567 121.077 114.554 -0.072 0.000 2.795 141 T HA 0.606 4.943 4.350 -0.022 0.000 0.282 141 T C -0.368 174.419 174.700 0.145 0.000 0.980 141 T CA -0.080 62.071 62.100 0.083 0.000 1.012 141 T CB 1.149 70.180 68.868 0.271 0.000 0.936 141 T HN 0.554 nan 8.240 nan 0.000 0.457 142 I N 4.274 124.924 120.570 0.132 0.000 2.436 142 I HA 0.595 4.752 4.170 -0.022 0.000 0.289 142 I C -1.445 174.853 176.117 0.302 0.000 1.010 142 I CA -1.206 60.214 61.300 0.200 0.000 1.098 142 I CB 0.836 38.917 38.000 0.136 0.000 1.266 142 I HN 0.612 nan 8.210 nan 0.000 0.434 143 I N 7.215 127.937 120.570 0.253 0.000 2.478 143 I HA 0.429 4.585 4.170 -0.022 0.000 0.287 143 I C -0.298 175.784 176.117 -0.058 0.000 1.042 143 I CA -0.715 60.665 61.300 0.132 0.000 1.067 143 I CB 1.818 39.841 38.000 0.037 0.000 1.233 143 I HN 0.540 nan 8.210 nan 0.000 0.431 144 R N 7.472 127.774 120.500 -0.329 0.000 2.298 144 R HA 0.593 4.920 4.340 -0.022 0.000 0.310 144 R C -0.857 175.282 176.300 -0.269 0.000 1.068 144 R CA -0.297 55.494 56.100 -0.514 0.000 0.957 144 R CB 0.696 30.378 30.300 -1.030 0.000 1.003 144 R HN 0.749 nan 8.270 nan 0.000 0.454 145 I N 1.377 121.817 120.570 -0.217 0.000 2.509 145 I HA 0.878 5.034 4.170 -0.022 0.000 0.293 145 I C -0.117 175.918 176.117 -0.137 0.000 1.020 145 I CA -0.579 60.620 61.300 -0.169 0.000 1.088 145 I CB 2.385 40.263 38.000 -0.204 0.000 1.267 145 I HN 0.757 nan 8.210 nan 0.000 0.430 146 G N 3.209 111.951 108.800 -0.096 0.000 2.348 146 G HA2 0.514 4.460 3.960 -0.022 0.000 0.296 146 G HA3 0.514 4.460 3.960 -0.022 0.000 0.296 146 G C -0.992 173.881 174.900 -0.045 0.000 1.258 146 G CA -0.053 45.005 45.100 -0.069 0.000 0.868 146 G HN 0.867 nan 8.290 nan 0.000 0.488 147 T N -2.006 112.534 114.554 -0.023 0.000 2.952 147 T HA 0.864 5.200 4.350 -0.022 0.000 0.286 147 T C 0.159 174.863 174.700 0.006 0.000 1.024 147 T CA 0.444 62.541 62.100 -0.005 0.000 1.029 147 T CB 1.583 70.461 68.868 0.017 0.000 1.094 147 T HN 2.156 nan 8.240 nan 0.000 0.515 148 S N -0.726 114.980 115.700 0.010 0.000 2.636 148 S HA 0.729 5.185 4.470 -0.022 0.000 0.268 148 S C -0.318 174.285 174.600 0.006 0.000 1.159 148 S CA -0.822 57.384 58.200 0.010 0.000 0.815 148 S CB 0.910 64.099 63.200 -0.018 0.000 1.130 148 S HN 1.342 nan 8.310 nan 0.000 0.471 149 G N -0.439 108.354 108.800 -0.012 0.000 2.348 149 G HA2 0.609 4.556 3.960 -0.022 0.000 0.312 149 G HA3 0.609 4.556 3.960 -0.022 0.000 0.312 149 G C 0.198 175.077 174.900 -0.035 0.000 1.126 149 G CA -0.371 44.712 45.100 -0.029 0.000 0.865 149 G HN 1.026 nan 8.290 nan 0.000 0.474 150 G N 0.054 108.833 108.800 -0.034 0.000 2.425 150 G HA2 0.542 4.488 3.960 -0.022 0.000 0.302 150 G HA3 0.542 4.488 3.960 -0.022 0.000 0.302 150 G C -0.386 174.505 174.900 -0.015 0.000 1.159 150 G CA -0.671 44.411 45.100 -0.031 0.000 0.865 150 G HN 0.650 nan 8.290 nan 0.000 0.515 151 I N 1.366 121.946 120.570 0.017 0.000 2.420 151 I HA 0.374 4.530 4.170 -0.022 0.000 0.282 151 I C 0.958 177.156 176.117 0.135 0.000 1.019 151 I CA -0.317 61.018 61.300 0.058 0.000 1.130 151 I CB 1.586 39.634 38.000 0.081 0.000 1.262 151 I HN 0.863 nan 8.210 nan 0.000 0.454 152 G N 6.198 114.982 108.800 -0.026 0.000 2.221 152 G HA2 -0.247 3.700 3.960 -0.022 0.000 0.265 152 G HA3 -0.247 3.700 3.960 -0.022 0.000 0.265 152 G C -0.106 174.798 174.900 0.006 0.000 1.041 152 G CA 0.686 45.702 45.100 -0.139 0.000 0.807 152 G HN 0.772 nan 8.290 nan 0.000 0.502 153 I N -3.791 116.786 120.570 0.011 0.000 2.865 153 I HA 0.869 5.026 4.170 -0.022 0.000 0.302 153 I C 0.306 176.400 176.117 -0.038 0.000 1.140 153 I CA -1.280 60.020 61.300 -0.000 0.000 1.021 153 I CB 1.956 39.960 38.000 0.006 0.000 1.233 153 I HN 0.480 nan 8.210 nan 0.000 0.427 154 A N 4.511 127.300 122.820 -0.051 0.000 2.511 154 A HA 0.500 4.806 4.320 -0.022 0.000 0.242 154 A C -2.400 175.118 177.584 -0.109 0.000 1.069 154 A CA -0.933 51.066 52.037 -0.063 0.000 0.763 154 A CB -0.882 18.082 19.000 -0.059 0.000 1.001 154 A HN 0.610 nan 8.150 nan 0.000 0.498 155 P HA 0.258 nan 4.420 nan 0.000 0.265 155 P C 1.015 178.032 177.300 -0.471 0.000 1.193 155 P CA 1.756 64.772 63.100 -0.141 0.000 0.765 155 P CB 0.617 32.346 31.700 0.049 0.000 0.823 156 G N 1.155 109.446 108.800 -0.849 0.000 2.175 156 G HA2 -0.207 3.740 3.960 -0.022 0.000 0.244 156 G HA3 -0.207 3.740 3.960 -0.022 0.000 0.244 156 G C 0.269 174.766 174.900 -0.672 0.000 0.982 156 G CA -0.044 44.201 45.100 -1.425 0.000 0.641 156 G HN 0.598 nan 8.290 nan 0.000 0.527 157 T N 1.010 115.316 114.554 -0.413 0.000 2.901 157 T HA 0.456 4.792 4.350 -0.022 0.000 0.301 157 T C 0.572 175.106 174.700 -0.276 0.000 1.012 157 T CA -0.002 61.924 62.100 -0.289 0.000 1.135 157 T CB 2.231 70.995 68.868 -0.174 0.000 0.936 157 T HN 0.414 nan 8.240 nan 0.000 0.539 158 V N 4.545 124.284 119.914 -0.291 0.000 2.383 158 V HA 0.274 4.381 4.120 -0.022 0.000 0.275 158 V C 0.120 176.156 176.094 -0.098 0.000 1.036 158 V CA -0.575 61.588 62.300 -0.227 0.000 0.889 158 V CB 1.326 32.941 31.823 -0.347 0.000 0.985 158 V HN 0.662 nan 8.190 nan 0.000 0.459 159 V N 7.021 126.892 119.914 -0.071 0.000 2.370 159 V HA 0.450 4.557 4.120 -0.022 0.000 0.283 159 V C -0.013 176.073 176.094 -0.014 0.000 1.023 159 V CA -0.419 61.856 62.300 -0.041 0.000 0.857 159 V CB 1.605 33.394 31.823 -0.056 0.000 0.985 159 V HN 0.666 nan 8.190 nan 0.000 0.443 160 I N 4.094 124.671 120.570 0.012 0.000 2.297 160 I HA 0.226 4.383 4.170 -0.022 0.000 0.291 160 I C 0.687 176.803 176.117 -0.002 0.000 1.033 160 I CA 0.011 61.324 61.300 0.021 0.000 1.253 160 I CB 1.262 39.303 38.000 0.070 0.000 1.396 160 I HN 0.538 nan 8.210 nan 0.000 0.476 161 T N 5.110 119.663 114.554 -0.001 0.000 2.853 161 T HA 0.016 4.352 4.350 -0.022 0.000 0.298 161 T C 0.907 175.612 174.700 0.008 0.000 0.978 161 T CA -0.395 61.708 62.100 0.006 0.000 1.152 161 T CB 0.645 69.519 68.868 0.010 0.000 0.914 161 T HN 0.648 nan 8.240 nan 0.000 0.539 162 D N 2.806 123.218 120.400 0.020 0.000 2.259 162 D HA 0.038 4.665 4.640 -0.022 0.000 0.216 162 D C 0.417 176.693 176.300 -0.040 0.000 0.961 162 D CA 0.521 54.523 54.000 0.003 0.000 0.878 162 D CB 0.163 40.975 40.800 0.021 0.000 1.009 162 D HN 0.505 nan 8.370 nan 0.000 0.490 163 I N 0.585 121.102 120.570 -0.087 0.000 2.499 163 I HA 0.505 4.662 4.170 -0.022 0.000 0.288 163 I C -0.833 175.213 176.117 -0.118 0.000 1.048 163 I CA -1.314 59.868 61.300 -0.196 0.000 1.062 163 I CB 2.330 40.030 38.000 -0.500 0.000 1.238 163 I HN -0.008 nan 8.210 nan 0.000 0.426 164 A N 6.466 129.253 122.820 -0.055 0.000 2.289 164 A HA 0.764 5.070 4.320 -0.022 0.000 0.298 164 A C -0.296 177.297 177.584 0.015 0.000 1.208 164 A CA -0.443 51.593 52.037 -0.002 0.000 0.845 164 A CB 0.722 19.735 19.000 0.020 0.000 1.125 164 A HN 0.628 nan 8.150 nan 0.000 0.517 165 V N 0.743 120.689 119.914 0.053 0.000 2.960 165 V HA 0.773 4.879 4.120 -0.022 0.000 0.315 165 V C -0.280 175.901 176.094 0.144 0.000 1.087 165 V CA -0.835 61.526 62.300 0.103 0.000 0.982 165 V CB 1.783 33.688 31.823 0.137 0.000 1.039 165 V HN 0.911 nan 8.190 nan 0.000 0.437 166 D N 1.317 121.825 120.400 0.180 0.000 2.447 166 D HA 0.255 4.881 4.640 -0.022 0.000 0.265 166 D C 1.128 177.524 176.300 0.159 0.000 1.250 166 D CA 0.065 54.181 54.000 0.193 0.000 1.046 166 D CB 0.781 41.733 40.800 0.253 0.000 1.095 166 D HN 0.445 nan 8.370 nan 0.000 0.555 167 S N -1.472 114.262 115.700 0.056 0.000 2.469 167 S HA -0.065 4.392 4.470 -0.022 0.000 0.238 167 S C 1.080 175.421 174.600 -0.432 0.000 0.998 167 S CA 0.595 58.724 58.200 -0.120 0.000 0.957 167 S CB -0.540 62.477 63.200 -0.303 0.000 0.764 167 S HN 0.421 nan 8.310 nan 0.000 0.514 168 F N 0.099 119.948 119.950 -0.168 0.000 2.693 168 F HA 0.318 4.832 4.527 -0.022 0.000 0.303 168 F C -0.106 175.445 175.800 -0.415 0.000 1.097 168 F CA -0.652 57.109 58.000 -0.398 0.000 1.330 168 F CB -0.444 38.447 39.000 -0.182 0.000 1.067 168 F HN -0.043 nan 8.300 nan 0.000 0.565 169 F N -0.689 119.358 119.950 0.163 0.000 3.018 169 F HA -0.279 4.238 4.527 -0.017 0.000 0.287 169 F C 0.235 176.092 175.800 0.094 0.000 0.813 169 F CA -0.500 57.556 58.000 0.092 0.000 1.209 169 F CB -2.592 36.438 39.000 0.052 0.000 1.321 169 F HN -0.023 nan 8.300 nan 0.000 0.477 170 K N 2.138 122.672 120.400 0.224 0.000 2.185 170 K HA 0.399 4.706 4.320 -0.022 0.000 0.269 170 K C -2.217 174.448 176.600 0.108 0.000 0.987 170 K CA -1.755 54.617 56.287 0.141 0.000 0.865 170 K CB 1.293 33.859 32.500 0.110 0.000 1.090 170 K HN -0.228 nan 8.250 nan 0.000 0.450 171 P HA 0.045 nan 4.420 nan 0.000 0.231 171 P C -1.296 176.035 177.300 0.052 0.000 1.811 171 P CA -0.093 63.025 63.100 0.029 0.000 1.051 171 P CB -0.131 31.550 31.700 -0.030 0.000 1.951 172 R N 1.323 121.879 120.500 0.093 0.000 2.707 172 R HA 0.592 4.919 4.340 -0.022 0.000 0.272 172 R C -2.098 174.316 176.300 0.189 0.000 1.011 172 R CA -1.007 55.156 56.100 0.106 0.000 0.893 172 R CB 1.070 31.406 30.300 0.059 0.000 1.233 172 R HN 0.010 nan 8.270 nan 0.000 0.464 173 F N 1.771 121.744 119.950 0.039 0.000 2.460 173 F HA 0.428 4.942 4.527 -0.022 0.000 0.341 173 F C -0.894 174.945 175.800 0.066 0.000 1.130 173 F CA -0.685 57.350 58.000 0.059 0.000 0.962 173 F CB 1.822 40.844 39.000 0.036 0.000 1.171 173 F HN 0.582 nan 8.300 nan 0.000 0.436 174 E N 6.073 125.899 120.200 -0.622 0.000 2.175 174 E HA 0.342 4.679 4.350 -0.022 0.000 0.278 174 E C -1.023 175.140 176.600 -0.727 0.000 0.969 174 E CA -0.749 55.362 56.400 -0.482 0.000 0.796 174 E CB 1.709 31.275 29.700 -0.223 0.000 1.104 174 E HN 0.700 nan 8.360 nan 0.000 0.395 175 Q N 0.114 119.654 119.800 -0.434 0.000 2.456 175 Q HA 0.555 4.882 4.340 -0.022 0.000 0.284 175 Q C -1.287 174.652 176.000 -0.101 0.000 1.061 175 Q CA -1.016 54.638 55.803 -0.248 0.000 0.799 175 Q CB 1.527 30.209 28.738 -0.093 0.000 1.445 175 Q HN 0.241 nan 8.270 nan 0.000 0.411 176 V N 2.739 122.623 119.914 -0.049 0.000 2.364 176 V HA 0.405 4.512 4.120 -0.022 0.000 0.272 176 V C -0.301 175.794 176.094 0.002 0.000 1.036 176 V CA -0.353 61.929 62.300 -0.030 0.000 0.880 176 V CB 0.623 32.425 31.823 -0.034 0.000 0.991 176 V HN 0.638 nan 8.190 nan 0.000 0.460 177 I N 6.329 126.900 120.570 0.002 0.000 2.382 177 I HA 0.434 4.591 4.170 -0.022 0.000 0.285 177 I C 0.411 176.530 176.117 0.002 0.000 1.007 177 I CA -0.317 60.992 61.300 0.014 0.000 1.142 177 I CB 1.105 39.121 38.000 0.027 0.000 1.289 177 I HN 0.607 nan 8.210 nan 0.000 0.453 178 L N 4.163 125.386 121.223 -0.000 0.000 6.079 178 L HA -0.364 3.963 4.340 -0.022 0.000 0.053 178 L C 0.375 177.239 176.870 -0.009 0.000 2.483 178 L CA 1.249 56.085 54.840 -0.006 0.000 1.581 178 L CB -0.947 41.108 42.059 -0.007 0.000 2.843 178 L HN 0.584 nan 8.230 nan 0.000 1.020 179 D N 0.670 121.064 120.400 -0.011 0.000 2.328 179 D HA 0.138 4.764 4.640 -0.022 0.000 0.221 179 D C -0.047 176.242 176.300 -0.018 0.000 1.072 179 D CA 0.225 54.216 54.000 -0.014 0.000 0.850 179 D CB 0.057 40.849 40.800 -0.013 0.000 0.922 179 D HN 0.245 nan 8.370 nan 0.000 0.516 180 N N 0.523 119.213 118.700 -0.017 0.000 2.272 180 N HA 0.373 5.100 4.740 -0.022 0.000 0.305 180 N C -0.746 174.748 175.510 -0.028 0.000 1.103 180 N CA -0.593 52.445 53.050 -0.021 0.000 0.791 180 N CB 2.342 40.820 38.487 -0.015 0.000 1.356 180 N HN -0.068 nan 8.380 nan 0.000 0.486 181 I N 1.419 121.965 120.570 -0.039 0.000 2.342 181 I HA 0.199 4.355 4.170 -0.022 0.000 0.291 181 I C -0.182 175.907 176.117 -0.047 0.000 1.010 181 I CA -0.547 60.721 61.300 -0.054 0.000 1.308 181 I CB 1.130 39.088 38.000 -0.070 0.000 1.400 181 I HN 0.019 nan 8.210 nan 0.000 0.488 182 V N 5.409 125.294 119.914 -0.048 0.000 2.495 182 V HA 0.416 4.522 4.120 -0.022 0.000 0.298 182 V C -0.021 176.043 176.094 -0.050 0.000 1.031 182 V CA -0.439 61.843 62.300 -0.031 0.000 0.871 182 V CB 2.030 33.852 31.823 -0.001 0.000 0.988 182 V HN 0.705 nan 8.190 nan 0.000 0.432 183 T N 5.870 120.404 114.554 -0.033 0.000 2.797 183 T HA 0.626 4.962 4.350 -0.022 0.000 0.279 183 T C -0.256 174.454 174.700 0.017 0.000 0.991 183 T CA -0.564 61.518 62.100 -0.029 0.000 0.979 183 T CB 1.066 69.912 68.868 -0.036 0.000 0.943 183 T HN 0.567 nan 8.240 nan 0.000 0.444 184 R N 1.042 121.581 120.500 0.064 0.000 2.803 184 R HA 0.628 4.954 4.340 -0.022 0.000 0.276 184 R C -0.093 176.263 176.300 0.094 0.000 0.978 184 R CA -0.759 55.395 56.100 0.090 0.000 0.939 184 R CB 1.726 32.110 30.300 0.141 0.000 1.179 184 R HN 0.595 nan 8.270 nan 0.000 0.472 185 S N 0.099 115.830 115.700 0.053 0.000 2.562 185 S HA 0.032 4.489 4.470 -0.022 0.000 0.281 185 S C 0.676 175.296 174.600 0.032 0.000 1.333 185 S CA -0.218 58.002 58.200 0.033 0.000 1.052 185 S CB 0.477 63.681 63.200 0.007 0.000 0.884 185 S HN 0.678 nan 8.310 nan 0.000 0.506 186 T N 0.373 114.942 114.554 0.025 0.000 3.275 186 T HA 0.477 4.813 4.350 -0.022 0.000 0.265 186 T C 0.125 174.811 174.700 -0.024 0.000 0.978 186 T CA 0.017 62.121 62.100 0.006 0.000 0.923 186 T CB -0.244 68.647 68.868 0.038 0.000 1.126 186 T HN 0.744 nan 8.240 nan 0.000 0.538 187 E N 1.457 121.638 120.200 -0.032 0.000 2.299 187 E HA 0.563 4.900 4.350 -0.022 0.000 0.272 187 E C -0.191 176.381 176.600 -0.047 0.000 1.043 187 E CA -0.369 56.006 56.400 -0.040 0.000 0.895 187 E CB 0.090 29.770 29.700 -0.034 0.000 1.011 187 E HN 0.686 nan 8.360 nan 0.000 0.432 188 L N 2.153 123.351 121.223 -0.040 0.000 2.379 188 L HA 0.304 4.630 4.340 -0.022 0.000 0.269 188 L C 0.491 177.345 176.870 -0.026 0.000 1.084 188 L CA -0.838 53.982 54.840 -0.033 0.000 0.802 188 L CB 1.852 43.905 42.059 -0.009 0.000 1.175 188 L HN 0.694 nan 8.230 nan 0.000 0.448 189 D N 1.256 121.643 120.400 -0.022 0.000 2.363 189 D HA -0.037 4.590 4.640 -0.022 0.000 0.263 189 D C 1.023 177.324 176.300 0.000 0.000 1.258 189 D CA 0.358 54.352 54.000 -0.009 0.000 0.907 189 D CB 0.726 41.524 40.800 -0.003 0.000 1.107 189 D HN 0.367 nan 8.370 nan 0.000 0.495 190 K N 2.897 123.297 120.400 0.001 0.000 2.009 190 K HA -0.221 4.086 4.320 -0.022 0.000 0.210 190 K C 1.278 177.891 176.600 0.021 0.000 1.049 190 K CA 1.375 57.666 56.287 0.005 0.000 0.929 190 K CB 0.140 32.641 32.500 0.002 0.000 0.714 190 K HN 0.532 nan 8.250 nan 0.000 0.440 191 E N 0.445 120.664 120.200 0.031 0.000 2.153 191 E HA -0.201 4.136 4.350 -0.022 0.000 0.194 191 E C 1.947 178.588 176.600 0.069 0.000 0.988 191 E CA 0.934 57.364 56.400 0.051 0.000 0.811 191 E CB -0.071 29.661 29.700 0.052 0.000 0.746 191 E HN 0.208 nan 8.360 nan 0.000 0.466 192 L N 0.999 122.255 121.223 0.055 0.000 2.093 192 L HA -0.138 4.188 4.340 -0.022 0.000 0.208 192 L C 2.293 179.167 176.870 0.007 0.000 1.085 192 L CA 2.065 56.932 54.840 0.046 0.000 0.755 192 L CB -0.582 41.490 42.059 0.021 0.000 0.904 192 L HN 0.068 nan 8.230 nan 0.000 0.435 193 S N -1.424 114.285 115.700 0.015 0.000 2.383 193 S HA -0.170 4.287 4.470 -0.022 0.000 0.227 193 S C 1.784 176.430 174.600 0.076 0.000 1.026 193 S CA 1.085 59.298 58.200 0.022 0.000 0.981 193 S CB -0.665 62.541 63.200 0.010 0.000 0.818 193 S HN 0.631 nan 8.310 nan 0.000 0.472 194 E N 1.144 121.395 120.200 0.084 0.000 2.106 194 E HA -0.131 4.206 4.350 -0.022 0.000 0.192 194 E C 2.203 178.908 176.600 0.175 0.000 0.984 194 E CA 1.177 57.658 56.400 0.135 0.000 0.806 194 E CB -0.151 29.607 29.700 0.096 0.000 0.750 194 E HN 0.741 nan 8.360 nan 0.000 0.458 195 E N 0.782 121.069 120.200 0.144 0.000 2.072 195 E HA -0.166 4.171 4.350 -0.022 0.000 0.191 195 E C 2.136 178.843 176.600 0.178 0.000 0.985 195 E CA 0.556 57.062 56.400 0.176 0.000 0.801 195 E CB 0.066 29.911 29.700 0.241 0.000 0.750 195 E HN 0.183 nan 8.360 nan 0.000 0.452 196 L N 0.149 121.434 121.223 0.103 0.000 2.083 196 L HA -0.166 4.161 4.340 -0.022 0.000 0.209 196 L C 2.407 179.364 176.870 0.143 0.000 1.083 196 L CA 0.958 55.836 54.840 0.063 0.000 0.752 196 L CB -0.395 41.630 42.059 -0.056 0.000 0.899 196 L HN 0.223 nan 8.230 nan 0.000 0.433 197 F N 1.194 121.169 119.950 0.041 0.000 2.113 197 F HA -0.200 4.297 4.527 -0.050 0.000 0.297 197 F C 2.399 178.235 175.800 0.059 0.000 1.103 197 F CA 1.504 59.535 58.000 0.052 0.000 1.248 197 F CB -0.346 38.675 39.000 0.035 0.000 0.999 197 F HN 0.109 nan 8.300 nan 0.000 0.475 198 N N 0.104 118.808 118.700 0.007 0.000 2.149 198 N HA -0.208 4.518 4.740 -0.022 0.000 0.188 198 N C 2.072 177.526 175.510 -0.093 0.000 1.019 198 N CA 1.772 54.778 53.050 -0.072 0.000 0.857 198 N CB -1.175 37.339 38.487 0.045 0.000 0.997 198 N HN 0.350 nan 8.380 nan 0.000 0.426 199 C N 0.683 119.973 119.300 -0.015 0.000 2.432 199 C HA -0.086 4.361 4.460 -0.022 0.000 0.277 199 C C 3.076 178.009 174.990 -0.096 0.000 1.249 199 C CA 1.258 60.268 59.018 -0.014 0.000 1.725 199 C CB -1.290 26.502 27.740 0.087 0.000 2.028 199 C HN 0.611 nan 8.230 nan 0.000 0.477 200 S N 1.096 116.732 115.700 -0.106 0.000 2.419 200 S HA -0.205 4.252 4.470 -0.022 0.000 0.235 200 S C 1.634 176.153 174.600 -0.136 0.000 1.019 200 S CA 1.483 59.625 58.200 -0.096 0.000 0.982 200 S CB -0.551 62.701 63.200 0.086 0.000 0.789 200 S HN 0.695 nan 8.310 nan 0.000 0.490 201 K N 1.040 121.295 120.400 -0.242 0.000 2.209 201 K HA -0.052 4.255 4.320 -0.022 0.000 0.204 201 K C 2.095 178.628 176.600 -0.112 0.000 1.048 201 K CA 1.543 57.707 56.287 -0.206 0.000 0.940 201 K CB -0.162 32.183 32.500 -0.258 0.000 0.729 201 K HN 0.637 nan 8.250 nan 0.000 0.451 202 E N 0.550 120.683 120.200 -0.112 0.000 2.358 202 E HA -0.014 4.323 4.350 -0.022 0.000 0.195 202 E C 0.223 176.769 176.600 -0.090 0.000 1.010 202 E CA 0.273 56.620 56.400 -0.088 0.000 0.856 202 E CB 0.095 29.743 29.700 -0.087 0.000 0.795 202 E HN 0.275 nan 8.360 nan 0.000 0.504 203 I N 3.852 124.346 120.570 -0.127 0.000 2.371 203 I HA 0.139 4.295 4.170 -0.022 0.000 0.290 203 I C -2.028 174.084 176.117 -0.009 0.000 1.028 203 I CA -2.250 58.964 61.300 -0.144 0.000 1.345 203 I CB 0.455 38.186 38.000 -0.447 0.000 1.407 203 I HN -0.183 nan 8.210 nan 0.000 0.501 204 P HA 0.072 nan 4.420 nan 0.000 0.275 204 P C -0.506 176.863 177.300 0.115 0.000 1.228 204 P CA -0.181 62.951 63.100 0.053 0.000 0.786 204 P CB 0.459 32.178 31.700 0.032 0.000 0.927 205 N N 0.048 118.815 118.700 0.110 0.000 2.714 205 N HA -0.241 4.486 4.740 -0.022 0.000 0.252 205 N C -0.973 174.647 175.510 0.183 0.000 1.014 205 N CA 0.789 53.908 53.050 0.115 0.000 0.735 205 N CB -1.607 36.935 38.487 0.092 0.000 0.924 205 N HN 0.499 nan 8.380 nan 0.000 0.540 206 F N 1.427 121.377 119.950 0.000 0.000 2.550 206 F HA 0.288 4.816 4.527 0.001 0.000 0.348 206 F C -2.044 173.750 175.800 -0.010 0.000 1.219 206 F CA -1.780 56.218 58.000 -0.005 0.000 1.203 206 F CB 1.073 40.069 39.000 -0.006 0.000 1.436 206 F HN -0.116 nan 8.300 nan 0.000 0.541 207 P HA 0.147 nan 4.420 nan 0.000 0.266 207 P C -0.758 176.446 177.300 -0.161 0.000 1.215 207 P CA 0.322 63.356 63.100 -0.110 0.000 0.763 207 P CB 1.131 32.753 31.700 -0.129 0.000 0.806 208 T N 3.768 118.328 114.554 0.009 0.000 2.909 208 T HA 0.694 5.030 4.350 -0.022 0.000 0.299 208 T C -0.598 174.230 174.700 0.213 0.000 1.073 208 T CA -0.564 61.594 62.100 0.098 0.000 0.999 208 T CB 1.653 70.660 68.868 0.232 0.000 1.098 208 T HN 0.405 nan 8.240 nan 0.000 0.477 209 L N 1.507 122.820 121.223 0.151 0.000 2.506 209 L HA 0.784 5.111 4.340 -0.022 0.000 0.257 209 L C -1.764 175.073 176.870 -0.055 0.000 0.964 209 L CA -0.840 54.018 54.840 0.029 0.000 0.836 209 L CB 1.752 43.794 42.059 -0.027 0.000 1.384 209 L HN 0.476 nan 8.230 nan 0.000 0.410 210 V N 3.662 123.437 119.914 -0.232 0.000 2.370 210 V HA 0.932 5.038 4.120 -0.022 0.000 0.279 210 V C 0.483 176.475 176.094 -0.171 0.000 1.029 210 V CA 0.358 62.535 62.300 -0.205 0.000 0.870 210 V CB 0.805 32.435 31.823 -0.322 0.000 0.984 210 V HN 0.951 nan 8.190 nan 0.000 0.451 211 G N 2.952 111.691 108.800 -0.103 0.000 2.600 211 G HA2 0.532 4.479 3.960 -0.022 0.000 0.293 211 G HA3 0.532 4.479 3.960 -0.022 0.000 0.293 211 G C -1.540 173.373 174.900 0.021 0.000 1.408 211 G CA -0.820 44.207 45.100 -0.122 0.000 0.782 211 G HN 0.575 nan 8.290 nan 0.000 0.482 212 H N -0.358 118.627 119.070 -0.142 0.000 2.615 212 H HA 0.605 5.149 4.556 -0.020 0.000 0.363 212 H C 0.033 175.304 175.328 -0.094 0.000 1.148 212 H CA -0.045 55.939 56.048 -0.106 0.000 1.401 212 H CB 1.031 30.729 29.762 -0.108 0.000 1.461 212 H HN 0.324 nan 8.280 nan 0.000 0.588 213 T N 2.656 117.255 114.554 0.075 0.000 2.812 213 T HA 0.321 4.657 4.350 -0.022 0.000 0.282 213 T C 0.299 175.023 174.700 0.040 0.000 0.990 213 T CA -0.699 61.416 62.100 0.025 0.000 0.960 213 T CB 1.201 70.073 68.868 0.006 0.000 0.948 213 T HN 0.429 nan 8.240 nan 0.000 0.438 214 M N 3.339 122.960 119.600 0.035 0.000 2.157 214 M HA 0.518 4.984 4.480 -0.022 0.000 0.354 214 M C -0.635 175.694 176.300 0.047 0.000 1.170 214 M CA -0.529 54.812 55.300 0.068 0.000 1.060 214 M CB 0.369 33.024 32.600 0.091 0.000 1.615 214 M HN 0.737 nan 8.290 nan 0.000 0.460 215 C N 5.361 124.692 119.300 0.053 0.000 2.303 215 C HA 0.859 5.306 4.460 -0.022 0.000 0.326 215 C C 0.300 175.302 174.990 0.019 0.000 1.285 215 C CA -0.068 58.958 59.018 0.014 0.000 1.675 215 C CB 0.442 28.178 27.740 -0.006 0.000 2.289 215 C HN 0.970 nan 8.230 nan 0.000 0.512 216 T N 2.476 117.027 114.554 -0.005 0.000 2.926 216 T HA 0.482 4.819 4.350 -0.022 0.000 0.289 216 T C -0.014 174.676 174.700 -0.017 0.000 1.054 216 T CA -0.412 61.712 62.100 0.040 0.000 1.015 216 T CB 1.144 70.050 68.868 0.064 0.000 1.167 216 T HN 0.614 nan 8.240 nan 0.000 0.526 217 Y N -0.307 120.040 120.300 0.079 0.000 2.478 217 Y HA 0.368 4.905 4.550 -0.021 0.000 0.261 217 Y C 0.691 176.653 175.900 0.103 0.000 1.127 217 Y CA -0.298 57.859 58.100 0.095 0.000 1.288 217 Y CB 0.686 39.198 38.460 0.086 0.000 1.084 217 Y HN 0.764 nan 8.280 nan 0.000 0.530 218 D N -1.690 118.848 120.400 0.230 0.000 2.879 218 D HA 0.131 4.757 4.640 -0.022 0.000 0.236 218 D C 0.026 176.433 176.300 0.179 0.000 1.171 218 D CA -0.551 53.578 54.000 0.214 0.000 0.868 218 D CB 1.082 41.999 40.800 0.196 0.000 1.598 218 D HN -0.063 nan 8.370 nan 0.000 0.497 219 F N 2.718 122.685 119.950 0.028 0.000 2.234 219 F HA 0.060 4.573 4.527 -0.024 0.000 0.296 219 F C 0.368 176.023 175.800 -0.241 0.000 1.089 219 F CA 1.226 59.141 58.000 -0.142 0.000 1.343 219 F CB 0.078 38.920 39.000 -0.264 0.000 1.040 219 F HN 0.489 nan 8.300 nan 0.000 0.498 220 Y N 0.376 120.784 120.300 0.180 0.000 2.304 220 Y HA 0.026 4.564 4.550 -0.020 0.000 0.265 220 Y C 2.502 178.474 175.900 0.119 0.000 1.074 220 Y CA 1.219 59.393 58.100 0.124 0.000 1.102 220 Y CB -0.886 37.687 38.460 0.190 0.000 1.037 220 Y HN -0.193 nan 8.280 nan 0.000 0.484 221 E N -0.088 120.313 120.200 0.335 0.000 2.110 221 E HA -0.145 4.191 4.350 -0.022 0.000 0.193 221 E C 2.230 178.888 176.600 0.097 0.000 0.988 221 E CA 0.930 57.512 56.400 0.304 0.000 0.804 221 E CB -0.438 29.419 29.700 0.262 0.000 0.745 221 E HN 0.599 nan 8.360 nan 0.000 0.458 222 G N 0.574 109.419 108.800 0.074 0.000 2.509 222 G HA2 -0.230 3.716 3.960 -0.022 0.000 0.218 222 G HA3 -0.230 3.716 3.960 -0.022 0.000 0.218 222 G C 1.222 176.104 174.900 -0.029 0.000 1.124 222 G CA 0.288 45.391 45.100 0.005 0.000 0.776 222 G HN 0.189 nan 8.290 nan 0.000 0.547 223 Q N -1.005 118.771 119.800 -0.041 0.000 2.159 223 Q HA 0.315 4.642 4.340 -0.022 0.000 0.217 223 Q C 1.213 177.214 176.000 0.002 0.000 0.818 223 Q CA 0.131 55.910 55.803 -0.040 0.000 1.008 223 Q CB 1.083 29.705 28.738 -0.194 0.000 1.148 223 Q HN 0.375 nan 8.270 nan 0.000 0.491 224 G N 2.085 110.862 108.800 -0.038 0.000 2.176 224 G HA2 -0.303 3.644 3.960 -0.022 0.000 0.252 224 G HA3 -0.303 3.644 3.960 -0.022 0.000 0.252 224 G C -0.105 174.980 174.900 0.309 0.000 1.024 224 G CA -0.019 45.068 45.100 -0.021 0.000 0.755 224 G HN 0.185 nan 8.290 nan 0.000 0.507 225 R N -0.918 119.751 120.500 0.283 0.000 2.490 225 R HA 0.504 4.830 4.340 -0.022 0.000 0.280 225 R C 1.369 177.826 176.300 0.261 0.000 1.077 225 R CA -0.398 55.838 56.100 0.228 0.000 1.065 225 R CB 0.510 30.896 30.300 0.143 0.000 1.003 225 R HN 0.244 nan 8.270 nan 0.000 0.470 226 L N 1.740 123.045 121.223 0.136 0.000 2.607 226 L HA 0.040 4.366 4.340 -0.022 0.000 0.228 226 L C 0.800 177.675 176.870 0.009 0.000 1.123 226 L CA 0.253 55.086 54.840 -0.011 0.000 0.890 226 L CB 0.037 42.090 42.059 -0.010 0.000 1.103 226 L HN 0.660 nan 8.230 nan 0.000 0.468 227 D N -0.618 119.849 120.400 0.112 0.000 2.424 227 D HA 0.095 4.722 4.640 -0.022 0.000 0.220 227 D C 0.823 177.136 176.300 0.021 0.000 1.150 227 D CA -0.098 53.961 54.000 0.098 0.000 0.831 227 D CB 0.119 41.020 40.800 0.169 0.000 0.981 227 D HN 0.045 nan 8.370 nan 0.000 0.500 228 G N -0.185 108.601 108.800 -0.023 0.000 2.563 228 G HA2 0.420 4.366 3.960 -0.022 0.000 0.283 228 G HA3 0.420 4.366 3.960 -0.022 0.000 0.283 228 G C 1.004 175.760 174.900 -0.240 0.000 1.309 228 G CA -0.170 44.715 45.100 -0.358 0.000 1.022 228 G HN 0.148 nan 8.290 nan 0.000 0.501 229 A N -1.050 121.621 122.820 -0.248 0.000 2.014 229 A HA 0.295 4.601 4.320 -0.022 0.000 0.218 229 A C 0.951 178.484 177.584 -0.085 0.000 1.163 229 A CA 0.740 52.695 52.037 -0.137 0.000 0.652 229 A CB -0.360 18.572 19.000 -0.113 0.000 0.808 229 A HN 0.399 nan 8.150 nan 0.000 0.449 230 L N -1.984 119.200 121.223 -0.064 0.000 2.362 230 L HA 0.603 4.930 4.340 -0.022 0.000 0.271 230 L C -0.882 175.954 176.870 -0.055 0.000 1.002 230 L CA -0.736 54.081 54.840 -0.039 0.000 0.818 230 L CB 2.210 44.269 42.059 0.001 0.000 1.298 230 L HN 0.099 nan 8.230 nan 0.000 0.420 231 C N 1.056 120.286 119.300 -0.117 0.000 2.968 231 C HA 0.317 4.764 4.460 -0.022 0.000 0.389 231 C C 0.874 175.705 174.990 -0.265 0.000 1.068 231 C CA -0.243 58.597 59.018 -0.296 0.000 1.272 231 C CB 0.772 28.246 27.740 -0.443 0.000 1.711 231 C HN 0.964 nan 8.230 nan 0.000 0.501 232 S N 2.763 118.367 115.700 -0.160 0.000 2.524 232 S HA 0.322 4.779 4.470 -0.022 0.000 0.215 232 S C 0.117 174.722 174.600 0.008 0.000 0.986 232 S CA -0.205 57.971 58.200 -0.041 0.000 0.911 232 S CB -0.198 63.033 63.200 0.051 0.000 0.805 232 S HN 0.899 nan 8.310 nan 0.000 0.501 233 F N 2.100 122.043 119.950 -0.012 0.000 2.509 233 F HA 0.892 5.405 4.527 -0.023 0.000 0.334 233 F C 0.113 175.912 175.800 -0.002 0.000 1.060 233 F CA -1.231 56.761 58.000 -0.013 0.000 0.997 233 F CB 0.558 39.540 39.000 -0.030 0.000 1.271 233 F HN 0.030 nan 8.300 nan 0.000 0.488 234 S N 0.155 115.972 115.700 0.195 0.000 2.713 234 S HA 0.379 4.836 4.470 -0.022 0.000 0.283 234 S C 0.957 175.663 174.600 0.177 0.000 1.161 234 S CA -0.725 57.533 58.200 0.097 0.000 0.999 234 S CB 1.726 64.974 63.200 0.080 0.000 1.039 234 S HN 0.961 nan 8.310 nan 0.000 0.548 235 R N 0.597 121.155 120.500 0.097 0.000 2.105 235 R HA -0.170 4.157 4.340 -0.022 0.000 0.239 235 R C 2.155 178.526 176.300 0.118 0.000 1.135 235 R CA 1.945 58.110 56.100 0.109 0.000 0.967 235 R CB -0.468 29.866 30.300 0.057 0.000 0.861 235 R HN 0.934 nan 8.270 nan 0.000 0.442 236 E N 0.446 120.702 120.200 0.094 0.000 2.077 236 E HA -0.228 4.109 4.350 -0.022 0.000 0.193 236 E C 1.829 178.490 176.600 0.101 0.000 0.989 236 E CA 1.257 57.705 56.400 0.080 0.000 0.800 236 E CB 0.066 29.803 29.700 0.060 0.000 0.746 236 E HN 0.267 nan 8.360 nan 0.000 0.452 237 K N 0.415 120.893 120.400 0.130 0.000 2.057 237 K HA -0.194 4.113 4.320 -0.022 0.000 0.206 237 K C 2.276 178.946 176.600 0.116 0.000 1.050 237 K CA 1.787 58.146 56.287 0.121 0.000 0.935 237 K CB -0.019 32.565 32.500 0.140 0.000 0.715 237 K HN 0.030 nan 8.250 nan 0.000 0.439 238 K N 0.763 121.269 120.400 0.176 0.000 2.057 238 K HA -0.117 4.189 4.320 -0.022 0.000 0.206 238 K C 1.854 178.553 176.600 0.165 0.000 1.050 238 K CA 1.399 57.776 56.287 0.149 0.000 0.935 238 K CB -0.453 32.223 32.500 0.293 0.000 0.715 238 K HN 0.064 nan 8.250 nan 0.000 0.439 239 L N 1.027 122.325 121.223 0.126 0.000 2.093 239 L HA -0.147 4.180 4.340 -0.022 0.000 0.208 239 L C 2.322 179.236 176.870 0.073 0.000 1.085 239 L CA 1.766 56.654 54.840 0.079 0.000 0.755 239 L CB -0.604 41.486 42.059 0.052 0.000 0.904 239 L HN 0.434 nan 8.230 nan 0.000 0.435 240 D N -0.819 119.637 120.400 0.095 0.000 2.117 240 D HA -0.297 4.330 4.640 -0.022 0.000 0.197 240 D C 2.109 178.493 176.300 0.140 0.000 0.987 240 D CA 1.186 55.244 54.000 0.095 0.000 0.829 240 D CB -0.091 40.767 40.800 0.097 0.000 0.961 240 D HN 0.286 nan 8.370 nan 0.000 0.460 241 Y N 0.891 121.215 120.300 0.040 0.000 2.114 241 Y HA -0.114 4.424 4.550 -0.020 0.000 0.284 241 Y C 1.936 177.893 175.900 0.096 0.000 1.143 241 Y CA 1.564 59.712 58.100 0.079 0.000 1.135 241 Y CB -0.498 37.957 38.460 -0.008 0.000 0.980 241 Y HN 0.043 nan 8.280 nan 0.000 0.499 242 L N -0.042 121.162 121.223 -0.031 0.000 2.083 242 L HA -0.236 4.090 4.340 -0.022 0.000 0.209 242 L C 2.426 179.219 176.870 -0.129 0.000 1.083 242 L CA 1.724 56.479 54.840 -0.140 0.000 0.752 242 L CB -0.528 41.515 42.059 -0.027 0.000 0.899 242 L HN 0.140 nan 8.230 nan 0.000 0.433 243 K N -0.290 120.073 120.400 -0.062 0.000 2.097 243 K HA -0.118 4.189 4.320 -0.022 0.000 0.205 243 K C 2.275 178.847 176.600 -0.045 0.000 1.050 243 K CA 1.050 57.312 56.287 -0.041 0.000 0.938 243 K CB -0.031 32.450 32.500 -0.031 0.000 0.718 243 K HN 0.232 nan 8.250 nan 0.000 0.442 244 R N 0.115 120.569 120.500 -0.076 0.000 2.090 244 R HA -0.026 4.301 4.340 -0.022 0.000 0.228 244 R C 2.336 178.352 176.300 -0.473 0.000 1.110 244 R CA 1.055 57.099 56.100 -0.092 0.000 0.973 244 R CB -0.214 30.168 30.300 0.137 0.000 0.869 244 R HN 0.156 nan 8.270 nan 0.000 0.440 245 A N 0.829 123.178 122.820 -0.785 0.000 1.877 245 A HA -0.196 4.111 4.320 -0.022 0.000 0.216 245 A C 1.939 179.158 177.584 -0.608 0.000 1.186 245 A CA 1.076 52.379 52.037 -1.223 0.000 0.620 245 A CB -0.655 17.819 19.000 -0.876 0.000 0.822 245 A HN 0.332 nan 8.150 nan 0.000 0.443 246 F N 0.661 120.354 119.950 -0.429 0.000 2.095 246 F HA -0.192 4.312 4.527 -0.039 0.000 0.298 246 F C 2.227 177.863 175.800 -0.274 0.000 1.104 246 F CA 2.276 60.099 58.000 -0.295 0.000 1.232 246 F CB -0.126 38.749 39.000 -0.207 0.000 0.987 246 F HN 0.121 nan 8.300 nan 0.000 0.475 247 K N -0.155 120.192 120.400 -0.088 0.000 2.103 247 K HA -0.125 4.182 4.320 -0.022 0.000 0.207 247 K C 2.003 178.480 176.600 -0.204 0.000 1.048 247 K CA 1.147 57.373 56.287 -0.102 0.000 0.930 247 K CB -0.453 32.026 32.500 -0.035 0.000 0.716 247 K HN 0.326 nan 8.250 nan 0.000 0.444 248 A N 0.046 122.690 122.820 -0.293 0.000 2.235 248 A HA 0.132 4.438 4.320 -0.022 0.000 0.208 248 A C 1.310 178.739 177.584 -0.260 0.000 1.172 248 A CA 1.001 52.903 52.037 -0.226 0.000 0.786 248 A CB -0.335 18.496 19.000 -0.280 0.000 0.804 248 A HN 0.454 nan 8.150 nan 0.000 0.479 249 G N -1.972 106.547 108.800 -0.468 0.000 2.159 249 G HA2 -0.173 3.773 3.960 -0.022 0.000 0.227 249 G HA3 -0.173 3.773 3.960 -0.022 0.000 0.227 249 G C 0.097 174.558 174.900 -0.731 0.000 0.986 249 G CA -0.019 44.637 45.100 -0.740 0.000 0.651 249 G HN 0.727 nan 8.290 nan 0.000 0.523 250 V N 1.491 121.109 119.914 -0.493 0.000 2.508 250 V HA 0.467 4.573 4.120 -0.022 0.000 0.281 250 V C 1.374 177.278 176.094 -0.316 0.000 1.041 250 V CA -0.058 62.056 62.300 -0.309 0.000 1.016 250 V CB 1.412 33.074 31.823 -0.269 0.000 0.984 250 V HN 0.309 nan 8.190 nan 0.000 0.478 251 R N 2.798 123.171 120.500 -0.212 0.000 2.394 251 R HA 0.241 4.568 4.340 -0.022 0.000 0.220 251 R C 0.180 176.440 176.300 -0.068 0.000 0.887 251 R CA 0.111 56.124 56.100 -0.145 0.000 1.034 251 R CB 0.298 30.495 30.300 -0.171 0.000 1.179 251 R HN 0.880 nan 8.270 nan 0.000 0.561 252 N N 0.169 118.831 118.700 -0.064 0.000 2.591 252 N HA 0.307 5.033 4.740 -0.022 0.000 0.263 252 N C -1.035 174.454 175.510 -0.034 0.000 1.308 252 N CA -0.622 52.401 53.050 -0.045 0.000 0.837 252 N CB 1.617 40.076 38.487 -0.046 0.000 1.548 252 N HN -0.149 nan 8.380 nan 0.000 0.493 253 I N 0.114 120.667 120.570 -0.029 0.000 2.466 253 I HA 0.443 4.600 4.170 -0.022 0.000 0.289 253 I C -0.458 175.651 176.117 -0.013 0.000 1.026 253 I CA -0.593 60.696 61.300 -0.020 0.000 1.078 253 I CB 1.869 39.851 38.000 -0.030 0.000 1.249 253 I HN 0.764 nan 8.210 nan 0.000 0.429 254 E N 5.068 125.267 120.200 -0.002 0.000 2.390 254 E HA 0.591 4.928 4.350 -0.022 0.000 0.242 254 E C -0.748 175.858 176.600 0.010 0.000 0.907 254 E CA -0.797 55.610 56.400 0.013 0.000 0.884 254 E CB 1.322 31.020 29.700 -0.002 0.000 1.788 254 E HN 0.477 nan 8.360 nan 0.000 0.427 255 M N -0.468 119.135 119.600 0.005 0.000 2.511 255 M HA 0.352 4.819 4.480 -0.022 0.000 0.387 255 M C -0.421 175.829 176.300 -0.084 0.000 1.112 255 M CA 0.224 55.510 55.300 -0.023 0.000 0.921 255 M CB 0.697 33.319 32.600 0.037 0.000 1.501 255 M HN 0.517 nan 8.290 nan 0.000 0.538 256 E N -1.092 119.045 120.200 -0.105 0.000 2.633 256 E HA 0.062 4.399 4.350 -0.022 0.000 0.222 256 E C 1.672 178.182 176.600 -0.150 0.000 0.899 256 E CA 0.409 56.704 56.400 -0.175 0.000 1.292 256 E CB 0.490 30.023 29.700 -0.277 0.000 1.257 256 E HN 0.312 nan 8.360 nan 0.000 0.626 257 S N 0.223 115.867 115.700 -0.094 0.000 2.370 257 S HA -0.243 4.214 4.470 -0.022 0.000 0.226 257 S C 2.159 176.763 174.600 0.007 0.000 1.033 257 S CA 1.858 60.047 58.200 -0.020 0.000 1.011 257 S CB -0.986 62.208 63.200 -0.010 0.000 0.852 257 S HN 0.353 nan 8.310 nan 0.000 0.457 258 T N -0.044 114.482 114.554 -0.046 0.000 2.737 258 T HA 0.037 4.373 4.350 -0.022 0.000 0.265 258 T C 1.819 176.326 174.700 -0.321 0.000 1.038 258 T CA 1.015 63.089 62.100 -0.044 0.000 1.144 258 T CB -1.097 67.855 68.868 0.141 0.000 0.866 258 T HN 0.242 nan 8.240 nan 0.000 0.434 259 V N 0.590 120.101 119.914 -0.673 0.000 2.515 259 V HA 0.016 4.123 4.120 -0.022 0.000 0.250 259 V C 2.090 177.902 176.094 -0.470 0.000 1.058 259 V CA 1.615 63.252 62.300 -1.105 0.000 1.064 259 V CB -0.841 30.340 31.823 -1.070 0.000 0.675 259 V HN 0.529 nan 8.190 nan 0.000 0.461 260 F N 1.510 121.226 119.950 -0.391 0.000 2.075 260 F HA -0.067 4.447 4.527 -0.022 0.000 0.297 260 F C 2.247 177.919 175.800 -0.213 0.000 1.113 260 F CA 2.077 59.912 58.000 -0.275 0.000 1.218 260 F CB -0.827 38.035 39.000 -0.229 0.000 0.984 260 F HN 0.172 nan 8.300 nan 0.000 0.472 261 A N 0.482 123.197 122.820 -0.176 0.000 1.902 261 A HA -0.044 4.263 4.320 -0.022 0.000 0.217 261 A C 2.400 179.849 177.584 -0.226 0.000 1.181 261 A CA 1.846 53.753 52.037 -0.217 0.000 0.623 261 A CB -1.609 17.358 19.000 -0.054 0.000 0.818 261 A HN 0.550 nan 8.150 nan 0.000 0.443 262 A N -0.605 122.099 122.820 -0.194 0.000 1.902 262 A HA -0.100 4.206 4.320 -0.022 0.000 0.217 262 A C 2.281 179.764 177.584 -0.169 0.000 1.181 262 A CA 1.849 53.809 52.037 -0.129 0.000 0.623 262 A CB -0.493 18.475 19.000 -0.054 0.000 0.818 262 A HN 0.534 nan 8.150 nan 0.000 0.443 263 M N -1.263 118.181 119.600 -0.259 0.000 2.160 263 M HA -0.120 4.347 4.480 -0.022 0.000 0.264 263 M C 2.395 178.538 176.300 -0.261 0.000 1.073 263 M CA 1.199 56.345 55.300 -0.255 0.000 1.142 263 M CB -0.526 31.886 32.600 -0.315 0.000 1.358 263 M HN 0.539 nan 8.290 nan 0.000 0.422 264 C N 0.331 119.414 119.300 -0.362 0.000 2.432 264 C HA -0.065 4.381 4.460 -0.022 0.000 0.277 264 C C 2.906 177.756 174.990 -0.234 0.000 1.249 264 C CA 1.087 59.891 59.018 -0.357 0.000 1.725 264 C CB -1.806 25.573 27.740 -0.602 0.000 2.028 264 C HN 0.744 nan 8.230 nan 0.000 0.477 265 G N 0.297 108.969 108.800 -0.214 0.000 2.440 265 G HA2 -0.219 3.728 3.960 -0.022 0.000 0.218 265 G HA3 -0.219 3.728 3.960 -0.022 0.000 0.218 265 G C 1.476 176.323 174.900 -0.088 0.000 1.154 265 G CA 0.833 45.854 45.100 -0.131 0.000 0.767 265 G HN 0.428 nan 8.290 nan 0.000 0.552 266 L N 0.258 121.427 121.223 -0.089 0.000 2.191 266 L HA 0.091 4.418 4.340 -0.022 0.000 0.212 266 L C 1.724 178.565 176.870 -0.048 0.000 1.103 266 L CA 0.890 55.694 54.840 -0.060 0.000 0.769 266 L CB -0.245 41.777 42.059 -0.062 0.000 0.908 266 L HN 0.250 nan 8.230 nan 0.000 0.438 267 C N -0.088 119.171 119.300 -0.068 0.000 2.668 267 C HA 0.599 5.046 4.460 -0.022 0.000 0.301 267 C C 1.549 176.534 174.990 -0.007 0.000 1.351 267 C CA -0.142 58.853 59.018 -0.038 0.000 1.757 267 C CB -1.260 26.431 27.740 -0.082 0.000 2.179 267 C HN 0.768 nan 8.230 nan 0.000 0.586 268 G N 1.178 109.975 108.800 -0.004 0.000 2.143 268 G HA2 -0.237 3.710 3.960 -0.022 0.000 0.248 268 G HA3 -0.237 3.710 3.960 -0.022 0.000 0.248 268 G C -0.246 174.628 174.900 -0.042 0.000 0.991 268 G CA -0.031 45.073 45.100 0.007 0.000 0.689 268 G HN 0.516 nan 8.290 nan 0.000 0.522 269 L N 0.108 121.285 121.223 -0.077 0.000 2.309 269 L HA 0.504 4.831 4.340 -0.022 0.000 0.282 269 L C 0.661 177.475 176.870 -0.094 0.000 1.036 269 L CA -0.719 54.065 54.840 -0.094 0.000 0.806 269 L CB 1.513 43.492 42.059 -0.133 0.000 1.220 269 L HN -0.022 nan 8.230 nan 0.000 0.429 270 K N 3.052 123.417 120.400 -0.058 0.000 2.273 270 K HA 0.578 4.885 4.320 -0.022 0.000 0.287 270 K C -0.451 176.131 176.600 -0.030 0.000 1.089 270 K CA -0.300 55.966 56.287 -0.035 0.000 0.909 270 K CB 1.178 33.681 32.500 0.005 0.000 1.123 270 K HN 0.669 nan 8.250 nan 0.000 0.473 271 A N 2.356 125.133 122.820 -0.072 0.000 2.306 271 A HA 0.839 5.145 4.320 -0.022 0.000 0.330 271 A C -0.808 176.807 177.584 0.053 0.000 1.146 271 A CA -0.540 51.464 52.037 -0.056 0.000 0.827 271 A CB 1.300 20.099 19.000 -0.337 0.000 1.178 271 A HN 0.714 nan 8.150 nan 0.000 0.490 272 A N 0.593 123.524 122.820 0.185 0.000 2.572 272 A HA 0.688 4.995 4.320 -0.022 0.000 0.295 272 A C -1.409 176.273 177.584 0.162 0.000 1.072 272 A CA -0.426 51.682 52.037 0.119 0.000 0.691 272 A CB 1.479 20.471 19.000 -0.014 0.000 1.291 272 A HN 1.315 nan 8.150 nan 0.000 0.404 273 V N 1.384 121.332 119.914 0.057 0.000 2.483 273 V HA 0.525 4.632 4.120 -0.022 0.000 0.297 273 V C -0.811 175.258 176.094 -0.041 0.000 1.027 273 V CA -0.475 61.803 62.300 -0.037 0.000 0.855 273 V CB 1.533 33.338 31.823 -0.030 0.000 0.995 273 V HN 0.700 nan 8.190 nan 0.000 0.424 274 V N 4.172 124.047 119.914 -0.064 0.000 2.325 274 V HA 0.393 4.500 4.120 -0.022 0.000 0.280 274 V C -0.302 175.761 176.094 -0.052 0.000 1.016 274 V CA -0.302 61.977 62.300 -0.035 0.000 0.818 274 V CB 1.268 33.085 31.823 -0.009 0.000 1.019 274 V HN 0.956 nan 8.190 nan 0.000 0.434 275 C N 3.982 123.250 119.300 -0.052 0.000 2.456 275 C HA 0.689 5.136 4.460 -0.022 0.000 0.325 275 C C 0.356 175.301 174.990 -0.076 0.000 1.217 275 C CA -0.725 58.257 59.018 -0.061 0.000 1.687 275 C CB 1.824 29.530 27.740 -0.056 0.000 2.270 275 C HN 0.650 nan 8.230 nan 0.000 0.499 276 V N 3.750 123.615 119.914 -0.082 0.000 2.644 276 V HA 0.614 4.720 4.120 -0.022 0.000 0.295 276 V C 0.513 176.542 176.094 -0.108 0.000 1.053 276 V CA 0.202 62.426 62.300 -0.128 0.000 0.987 276 V CB 2.044 33.793 31.823 -0.123 0.000 1.006 276 V HN 1.061 nan 8.190 nan 0.000 0.472 277 T N 4.898 119.358 114.554 -0.157 0.000 2.845 277 T HA 0.452 4.788 4.350 -0.022 0.000 0.288 277 T C 0.668 175.310 174.700 -0.097 0.000 0.980 277 T CA -0.600 61.434 62.100 -0.110 0.000 1.071 277 T CB 1.204 70.005 68.868 -0.111 0.000 0.941 277 T HN 0.521 nan 8.240 nan 0.000 0.487 278 L N 2.400 123.625 121.223 0.003 0.000 2.590 278 L HA 0.442 4.769 4.340 -0.022 0.000 0.227 278 L C 0.420 177.348 176.870 0.097 0.000 1.099 278 L CA -0.043 54.856 54.840 0.100 0.000 0.872 278 L CB -0.191 41.933 42.059 0.107 0.000 1.088 278 L HN 0.702 nan 8.230 nan 0.000 0.479 279 L N -4.932 116.314 121.223 0.038 0.000 2.869 279 L HA 0.560 4.887 4.340 -0.022 0.000 0.265 279 L C -1.957 174.912 176.870 -0.001 0.000 1.011 279 L CA -1.001 53.858 54.840 0.032 0.000 0.913 279 L CB 1.954 44.039 42.059 0.043 0.000 1.490 279 L HN -0.325 nan 8.230 nan 0.000 0.410 280 D N 0.996 121.393 120.400 -0.004 0.000 2.329 280 D HA 0.352 4.979 4.640 -0.022 0.000 0.232 280 D C 0.649 176.940 176.300 -0.015 0.000 1.088 280 D CA -0.418 53.571 54.000 -0.018 0.000 0.835 280 D CB 1.548 42.332 40.800 -0.027 0.000 1.078 280 D HN 0.516 nan 8.370 nan 0.000 0.495 281 R N 3.135 123.623 120.500 -0.020 0.000 2.237 281 R HA 0.029 4.355 4.340 -0.022 0.000 0.219 281 R C 1.506 177.800 176.300 -0.011 0.000 1.080 281 R CA 0.312 56.402 56.100 -0.016 0.000 0.995 281 R CB -0.212 30.073 30.300 -0.024 0.000 0.875 281 R HN 0.589 nan 8.270 nan 0.000 0.462 282 L N 0.360 121.565 121.223 -0.030 0.000 2.551 282 L HA -0.112 4.215 4.340 -0.022 0.000 0.228 282 L C 0.715 177.569 176.870 -0.027 0.000 1.153 282 L CA 0.865 55.681 54.840 -0.041 0.000 0.851 282 L CB -0.106 41.899 42.059 -0.090 0.000 0.959 282 L HN 0.006 nan 8.230 nan 0.000 0.451 283 D N -1.457 118.934 120.400 -0.015 0.000 2.597 283 D HA 0.090 4.717 4.640 -0.022 0.000 0.261 283 D C 0.525 176.831 176.300 0.010 0.000 1.023 283 D CA 0.558 54.555 54.000 -0.005 0.000 0.927 283 D CB 0.605 41.401 40.800 -0.006 0.000 1.168 283 D HN 0.364 nan 8.370 nan 0.000 0.491 284 C N -1.475 117.834 119.300 0.015 0.000 3.332 284 C HA 0.617 5.063 4.460 -0.022 0.000 0.329 284 C C -0.186 174.821 174.990 0.028 0.000 1.434 284 C CA -0.724 58.310 59.018 0.028 0.000 1.314 284 C CB 1.806 29.565 27.740 0.032 0.000 1.664 284 C HN 0.002 nan 8.230 nan 0.000 0.457 285 D N -0.886 119.540 120.400 0.044 0.000 2.469 285 D HA 0.097 4.724 4.640 -0.022 0.000 0.240 285 D C 0.071 176.417 176.300 0.076 0.000 1.087 285 D CA 0.581 54.605 54.000 0.041 0.000 0.876 285 D CB 0.234 41.078 40.800 0.073 0.000 1.160 285 D HN 0.606 nan 8.370 nan 0.000 0.497 286 Q N 0.950 120.809 119.800 0.097 0.000 2.256 286 Q HA 0.383 4.709 4.340 -0.022 0.000 0.254 286 Q C -0.083 175.980 176.000 0.105 0.000 0.916 286 Q CA -0.306 55.573 55.803 0.125 0.000 0.932 286 Q CB 2.403 31.207 28.738 0.110 0.000 1.207 286 Q HN 0.118 nan 8.270 nan 0.000 0.426 287 I N 2.922 123.567 120.570 0.125 0.000 2.322 287 I HA 0.045 4.201 4.170 -0.022 0.000 0.292 287 I C 0.251 176.415 176.117 0.078 0.000 1.060 287 I CA 0.014 61.376 61.300 0.102 0.000 1.309 287 I CB 0.105 38.175 38.000 0.117 0.000 1.415 287 I HN 0.377 nan 8.210 nan 0.000 0.492 288 N N 8.243 126.981 118.700 0.062 0.000 2.716 288 N HA 0.477 5.203 4.740 -0.022 0.000 0.253 288 N C -1.520 174.010 175.510 0.033 0.000 1.170 288 N CA -0.258 52.820 53.050 0.047 0.000 0.807 288 N CB 0.576 39.090 38.487 0.044 0.000 1.183 288 N HN 0.451 nan 8.380 nan 0.000 0.524 289 L N 2.037 123.272 121.223 0.020 0.000 2.354 289 L HA 0.684 5.011 4.340 -0.022 0.000 0.269 289 L C -1.892 174.962 176.870 -0.026 0.000 1.005 289 L CA -1.977 52.853 54.840 -0.015 0.000 0.819 289 L CB 1.958 43.991 42.059 -0.043 0.000 1.311 289 L HN 0.300 nan 8.230 nan 0.000 0.423 290 P HA 0.051 nan 4.420 nan 0.000 0.268 290 P C 0.286 177.568 177.300 -0.029 0.000 1.204 290 P CA -0.120 62.969 63.100 -0.020 0.000 0.768 290 P CB 0.541 32.222 31.700 -0.032 0.000 0.842 291 H N 2.001 121.037 119.070 -0.057 0.000 2.362 291 H HA -0.236 4.308 4.556 -0.019 0.000 0.294 291 H C 1.021 176.304 175.328 -0.074 0.000 1.113 291 H CA 2.439 58.454 56.048 -0.055 0.000 1.253 291 H CB -0.020 29.721 29.762 -0.036 0.000 1.363 291 H HN 0.383 nan 8.280 nan 0.000 0.494 292 D N -0.727 119.624 120.400 -0.081 0.000 2.224 292 D HA -0.084 4.542 4.640 -0.022 0.000 0.205 292 D C 2.349 178.516 176.300 -0.221 0.000 0.965 292 D CA 0.957 54.876 54.000 -0.135 0.000 0.852 292 D CB -0.096 40.690 40.800 -0.024 0.000 0.947 292 D HN 0.320 nan 8.370 nan 0.000 0.494 293 V N 0.844 120.598 119.914 -0.267 0.000 2.407 293 V HA -0.145 3.961 4.120 -0.022 0.000 0.245 293 V C 2.398 178.127 176.094 -0.607 0.000 1.041 293 V CA 0.752 62.766 62.300 -0.476 0.000 1.040 293 V CB -0.302 31.248 31.823 -0.456 0.000 0.671 293 V HN 0.120 nan 8.190 nan 0.000 0.455 294 L N -0.040 120.952 121.223 -0.384 0.000 2.046 294 L HA -0.127 4.200 4.340 -0.022 0.000 0.208 294 L C 2.342 179.084 176.870 -0.214 0.000 1.077 294 L CA 1.895 56.581 54.840 -0.257 0.000 0.747 294 L CB -0.390 41.567 42.059 -0.169 0.000 0.896 294 L HN 0.116 nan 8.230 nan 0.000 0.432 295 V N -0.256 119.482 119.914 -0.294 0.000 2.343 295 V HA -0.298 3.809 4.120 -0.022 0.000 0.247 295 V C 2.545 178.564 176.094 -0.125 0.000 1.051 295 V CA 2.003 64.167 62.300 -0.228 0.000 1.036 295 V CB -0.631 31.009 31.823 -0.306 0.000 0.654 295 V HN 0.613 nan 8.190 nan 0.000 0.451 296 E N -0.632 119.487 120.200 -0.135 0.000 2.058 296 E HA -0.247 4.090 4.350 -0.022 0.000 0.194 296 E C 2.313 178.970 176.600 0.095 0.000 0.997 296 E CA 1.739 58.116 56.400 -0.038 0.000 0.801 296 E CB -0.188 29.476 29.700 -0.060 0.000 0.746 296 E HN 0.620 nan 8.360 nan 0.000 0.450 297 Y N 1.098 121.357 120.300 -0.069 0.000 2.145 297 Y HA -0.186 4.367 4.550 0.005 0.000 0.286 297 Y C 2.438 178.295 175.900 -0.070 0.000 1.145 297 Y CA 1.245 59.301 58.100 -0.073 0.000 1.148 297 Y CB -1.007 37.412 38.460 -0.069 0.000 0.981 297 Y HN 0.204 nan 8.280 nan 0.000 0.507 298 Q N -0.210 119.645 119.800 0.092 0.000 2.135 298 Q HA -0.238 4.089 4.340 -0.022 0.000 0.204 298 Q C 1.802 177.802 176.000 0.001 0.000 0.981 298 Q CA 1.674 57.490 55.803 0.021 0.000 0.856 298 Q CB -0.226 28.503 28.738 -0.016 0.000 0.902 298 Q HN 0.606 nan 8.270 nan 0.000 0.425 299 Q N -0.641 119.155 119.800 -0.007 0.000 2.403 299 Q HA 0.035 4.362 4.340 -0.022 0.000 0.203 299 Q C 1.536 177.544 176.000 0.014 0.000 0.932 299 Q CA -0.020 55.755 55.803 -0.046 0.000 0.945 299 Q CB 0.337 29.017 28.738 -0.096 0.000 1.045 299 Q HN 0.235 nan 8.270 nan 0.000 0.511 300 R N 0.462 121.005 120.500 0.072 0.000 2.062 300 R HA -0.069 4.258 4.340 -0.022 0.000 0.229 300 R C -0.728 175.732 176.300 0.266 0.000 1.128 300 R CA 1.052 57.260 56.100 0.180 0.000 0.960 300 R CB -0.990 29.268 30.300 -0.071 0.000 0.855 300 R HN 0.164 nan 8.270 nan 0.000 0.432 301 P HA -0.226 nan 4.420 nan 0.000 0.216 301 P C 0.983 178.384 177.300 0.170 0.000 1.150 301 P CA 1.417 64.600 63.100 0.138 0.000 0.837 301 P CB -0.108 31.604 31.700 0.020 0.000 0.786 302 Q N -0.624 119.262 119.800 0.143 0.000 2.224 302 Q HA -0.112 4.214 4.340 -0.022 0.000 0.203 302 Q C 1.995 178.190 176.000 0.324 0.000 0.970 302 Q CA 1.165 57.137 55.803 0.282 0.000 0.865 302 Q CB -1.159 27.735 28.738 0.261 0.000 0.922 302 Q HN 0.231 nan 8.270 nan 0.000 0.445 303 L N 0.060 121.390 121.223 0.178 0.000 2.046 303 L HA -0.166 4.161 4.340 -0.022 0.000 0.208 303 L C 2.441 179.344 176.870 0.055 0.000 1.077 303 L CA 0.751 55.683 54.840 0.154 0.000 0.747 303 L CB -0.382 41.712 42.059 0.058 0.000 0.896 303 L HN 0.323 nan 8.230 nan 0.000 0.432 304 L N -0.189 121.071 121.223 0.062 0.000 2.027 304 L HA -0.183 4.144 4.340 -0.022 0.000 0.206 304 L C 2.300 179.257 176.870 0.145 0.000 1.074 304 L CA 1.711 56.564 54.840 0.021 0.000 0.745 304 L CB -0.404 41.767 42.059 0.187 0.000 0.898 304 L HN 0.023 nan 8.230 nan 0.000 0.433 305 I N -0.525 120.177 120.570 0.219 0.000 2.208 305 I HA -0.274 3.883 4.170 -0.022 0.000 0.245 305 I C 2.868 179.158 176.117 0.288 0.000 1.097 305 I CA 1.769 63.239 61.300 0.284 0.000 1.363 305 I CB -1.099 37.077 38.000 0.294 0.000 1.051 305 I HN 0.453 nan 8.210 nan 0.000 0.413 306 S N 0.604 116.476 115.700 0.287 0.000 2.359 306 S HA -0.282 4.175 4.470 -0.022 0.000 0.224 306 S C 2.209 176.818 174.600 0.016 0.000 1.035 306 S CA 1.976 60.251 58.200 0.124 0.000 1.018 306 S CB -0.557 62.745 63.200 0.170 0.000 0.876 306 S HN 0.548 nan 8.310 nan 0.000 0.448 307 N N 0.362 119.086 118.700 0.039 0.000 2.069 307 N HA -0.161 4.566 4.740 -0.022 0.000 0.191 307 N C 1.684 177.200 175.510 0.010 0.000 1.031 307 N CA 1.883 54.925 53.050 -0.012 0.000 0.852 307 N CB -0.756 37.705 38.487 -0.044 0.000 1.018 307 N HN 0.556 nan 8.380 nan 0.000 0.423 308 F N 1.408 121.324 119.950 -0.056 0.000 2.102 308 F HA 0.000 4.514 4.527 -0.022 0.000 0.298 308 F C 2.308 178.040 175.800 -0.114 0.000 1.105 308 F CA 1.133 59.107 58.000 -0.044 0.000 1.239 308 F CB -0.441 38.564 39.000 0.007 0.000 0.991 308 F HN 0.003 nan 8.300 nan 0.000 0.474 309 I N 0.167 120.538 120.570 -0.332 0.000 2.252 309 I HA -0.274 3.883 4.170 -0.022 0.000 0.245 309 I C 2.585 178.407 176.117 -0.492 0.000 1.102 309 I CA 1.275 62.150 61.300 -0.708 0.000 1.385 309 I CB -0.495 37.113 38.000 -0.654 0.000 1.064 309 I HN 0.088 nan 8.210 nan 0.000 0.414 310 R N 0.196 120.516 120.500 -0.300 0.000 2.091 310 R HA -0.185 4.142 4.340 -0.022 0.000 0.238 310 R C 2.470 178.647 176.300 -0.205 0.000 1.136 310 R CA 1.308 57.272 56.100 -0.227 0.000 0.959 310 R CB -0.382 29.811 30.300 -0.179 0.000 0.856 310 R HN 0.334 nan 8.270 nan 0.000 0.437 311 R N 0.619 120.992 120.500 -0.212 0.000 2.066 311 R HA -0.077 4.250 4.340 -0.022 0.000 0.232 311 R C 2.167 178.347 176.300 -0.201 0.000 1.131 311 R CA 1.115 57.110 56.100 -0.176 0.000 0.955 311 R CB 0.015 30.232 30.300 -0.138 0.000 0.851 311 R HN 0.048 nan 8.270 nan 0.000 0.432 312 R N 0.575 120.878 120.500 -0.328 0.000 2.096 312 R HA -0.086 4.240 4.340 -0.022 0.000 0.235 312 R C 2.082 178.335 176.300 -0.079 0.000 1.127 312 R CA 1.072 57.038 56.100 -0.224 0.000 0.968 312 R CB -0.408 29.731 30.300 -0.268 0.000 0.861 312 R HN 0.347 nan 8.270 nan 0.000 0.440 313 L N -0.493 120.667 121.223 -0.106 0.000 2.591 313 L HA 0.167 4.494 4.340 -0.022 0.000 0.228 313 L C 0.985 177.813 176.870 -0.069 0.000 1.133 313 L CA 0.435 55.246 54.840 -0.049 0.000 0.880 313 L CB -0.030 41.991 42.059 -0.062 0.000 1.033 313 L HN 0.340 nan 8.230 nan 0.000 0.450 314 G N 0.782 109.530 108.800 -0.086 0.000 2.160 314 G HA2 -0.268 3.678 3.960 -0.022 0.000 0.251 314 G HA3 -0.268 3.678 3.960 -0.022 0.000 0.251 314 G C 0.195 175.040 174.900 -0.091 0.000 1.008 314 G CA 0.170 45.224 45.100 -0.078 0.000 0.724 314 G HN 0.255 nan 8.290 nan 0.000 0.514 315 L N 0.000 121.153 121.223 -0.116 0.000 2.949 315 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 315 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 315 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502