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 1n9g_1_A DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPINPSDI DATA SEQUENCE NQIQGVYPSK PAKTTGFGTA EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSKE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.250 176.300 -0.084 0.000 1.140 23 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 23 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 24 I N 1.998 122.487 120.570 -0.134 0.000 2.418 24 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 24 I C -0.544 175.423 176.117 -0.249 0.000 1.008 24 I CA -0.665 60.498 61.300 -0.229 0.000 1.104 24 I CB 2.294 40.075 38.000 -0.366 0.000 1.264 24 I HN 0.571 nan 8.210 nan 0.000 0.438 25 T N 6.026 120.461 114.554 -0.198 0.000 2.747 25 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 25 T C 0.218 174.790 174.700 -0.214 0.000 0.952 25 T CA -0.365 61.629 62.100 -0.176 0.000 0.983 25 T CB 0.713 69.545 68.868 -0.060 0.000 0.930 25 T HN 0.655 nan 8.240 nan 0.000 0.494 26 A N 3.928 126.497 122.820 -0.419 0.000 2.269 26 A HA 0.769 5.089 4.320 -0.000 0.000 0.327 26 A C -0.354 177.141 177.584 -0.149 0.000 1.112 26 A CA -0.835 50.990 52.037 -0.353 0.000 0.865 26 A CB 0.870 19.383 19.000 -0.811 0.000 1.227 26 A HN 0.596 nan 8.150 nan 0.000 0.498 27 Q N -0.393 119.494 119.800 0.144 0.000 2.353 27 Q HA 0.659 4.999 4.340 -0.000 0.000 0.268 27 Q C -0.907 175.292 176.000 0.333 0.000 1.045 27 Q CA -0.528 55.427 55.803 0.252 0.000 0.811 27 Q CB 2.083 30.906 28.738 0.143 0.000 1.305 27 Q HN 0.909 nan 8.270 nan 0.000 0.447 28 A N 1.582 124.536 122.820 0.224 0.000 2.371 28 A HA 0.661 4.981 4.320 -0.000 0.000 0.311 28 A C -0.590 176.849 177.584 -0.243 0.000 1.068 28 A CA -0.658 51.321 52.037 -0.098 0.000 0.744 28 A CB 1.403 20.039 19.000 -0.607 0.000 1.239 28 A HN 0.410 nan 8.150 nan 0.000 0.435 29 V N 3.647 123.434 119.914 -0.212 0.000 2.408 29 V HA 0.370 4.490 4.120 -0.000 0.000 0.267 29 V C 0.011 175.855 176.094 -0.416 0.000 1.047 29 V CA 0.306 62.477 62.300 -0.214 0.000 0.937 29 V CB -0.158 31.665 31.823 -0.001 0.000 0.999 29 V HN 0.692 nan 8.190 nan 0.000 0.472 30 L N 5.521 126.333 121.223 -0.685 0.000 2.283 30 L HA 0.750 5.090 4.340 -0.000 0.000 0.259 30 L C -1.031 175.476 176.870 -0.606 0.000 1.027 30 L CA -1.054 53.302 54.840 -0.808 0.000 0.828 30 L CB 2.374 43.776 42.059 -1.094 0.000 1.380 30 L HN 0.726 nan 8.230 nan 0.000 0.425 31 Y N -2.815 117.289 120.300 -0.327 0.000 2.504 31 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 31 Y C 0.457 176.388 175.900 0.052 0.000 1.023 31 Y CA -0.733 57.351 58.100 -0.026 0.000 1.020 31 Y CB 1.344 39.767 38.460 -0.063 0.000 1.282 31 Y HN 0.564 nan 8.280 nan 0.000 0.454 32 T N -1.875 112.834 114.554 0.258 0.000 3.057 32 T HA 0.235 4.584 4.350 -0.000 0.000 0.254 32 T C 0.054 174.811 174.700 0.095 0.000 1.094 32 T CA 0.412 62.573 62.100 0.101 0.000 1.088 32 T CB 0.072 68.993 68.868 0.089 0.000 0.934 32 T HN 0.617 nan 8.240 nan 0.000 0.497 33 Q N 0.679 120.595 119.800 0.192 0.000 2.345 33 Q HA 0.339 4.679 4.340 -0.000 0.000 0.275 33 Q C -0.974 175.114 176.000 0.147 0.000 1.063 33 Q CA -0.674 55.214 55.803 0.142 0.000 0.819 33 Q CB 1.670 30.471 28.738 0.106 0.000 1.356 33 Q HN 0.463 nan 8.270 nan 0.000 0.418 34 H N 0.197 119.354 119.070 0.145 0.000 2.852 34 H HA 0.508 5.064 4.556 -0.000 0.000 0.362 34 H C 0.646 175.951 175.328 -0.038 0.000 1.122 34 H CA 1.298 57.329 56.048 -0.028 0.000 1.419 34 H CB 0.885 30.648 29.762 0.003 0.000 1.401 34 H HN 0.856 nan 8.280 nan 0.000 0.609 35 G N 1.175 110.001 108.800 0.044 0.000 2.327 35 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.291 35 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.291 35 G C -1.293 173.604 174.900 -0.006 0.000 1.290 35 G CA -0.826 44.289 45.100 0.025 0.000 0.857 35 G HN 0.375 nan 8.290 nan 0.000 0.520 36 E N 0.810 121.021 120.200 0.018 0.000 2.316 36 E HA 0.283 4.633 4.350 -0.000 0.000 0.275 36 E C -1.525 175.097 176.600 0.038 0.000 1.029 36 E CA -1.794 54.622 56.400 0.028 0.000 0.871 36 E CB 1.517 31.241 29.700 0.039 0.000 1.022 36 E HN 0.061 nan 8.360 nan 0.000 0.418 37 P HA -0.272 nan 4.420 nan 0.000 0.218 37 P C 1.271 178.646 177.300 0.124 0.000 1.154 37 P CA 2.061 65.221 63.100 0.101 0.000 0.872 37 P CB 0.152 31.946 31.700 0.156 0.000 0.790 38 K N -0.975 119.486 120.400 0.102 0.000 2.211 38 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 38 K C 1.058 177.721 176.600 0.105 0.000 1.047 38 K CA 1.906 58.253 56.287 0.099 0.000 0.935 38 K CB -0.571 31.972 32.500 0.071 0.000 0.728 38 K HN 0.122 nan 8.250 nan 0.000 0.452 39 D N 0.797 121.252 120.400 0.091 0.000 2.338 39 D HA -0.051 4.589 4.640 -0.000 0.000 0.224 39 D C 1.968 178.330 176.300 0.104 0.000 0.967 39 D CA 1.336 55.388 54.000 0.087 0.000 0.896 39 D CB 0.478 41.316 40.800 0.063 0.000 1.028 39 D HN 0.278 nan 8.370 nan 0.000 0.493 40 V N -1.083 118.894 119.914 0.106 0.000 3.660 40 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 40 V C 0.815 177.037 176.094 0.213 0.000 1.317 40 V CA -0.174 62.208 62.300 0.137 0.000 1.097 40 V CB -0.396 31.486 31.823 0.098 0.000 0.863 40 V HN -0.088 nan 8.190 nan 0.000 0.438 41 L N 2.415 123.752 121.223 0.190 0.000 2.397 41 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 41 L C -0.058 176.836 176.870 0.040 0.000 1.148 41 L CA -0.233 54.707 54.840 0.166 0.000 0.825 41 L CB 0.819 43.015 42.059 0.228 0.000 1.117 41 L HN 0.514 nan 8.230 nan 0.000 0.456 42 F N -0.745 119.040 119.950 -0.275 0.000 2.692 42 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 42 F C -0.532 175.056 175.800 -0.354 0.000 1.123 42 F CA -0.911 56.699 58.000 -0.650 0.000 0.961 42 F CB 1.503 40.299 39.000 -0.339 0.000 1.383 42 F HN 0.136 nan 8.300 nan 0.000 0.483 43 T N 1.434 115.920 114.554 -0.112 0.000 2.794 43 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 43 T C -1.133 173.673 174.700 0.177 0.000 0.987 43 T CA -0.384 61.756 62.100 0.066 0.000 0.993 43 T CB 1.315 70.359 68.868 0.294 0.000 0.939 43 T HN 0.648 nan 8.240 nan 0.000 0.449 44 Q N 2.211 122.050 119.800 0.065 0.000 2.333 44 Q HA 0.455 4.795 4.340 -0.000 0.000 0.268 44 Q C -0.722 175.434 176.000 0.260 0.000 1.007 44 Q CA -0.332 55.583 55.803 0.186 0.000 0.810 44 Q CB 1.061 29.860 28.738 0.102 0.000 1.264 44 Q HN 0.605 nan 8.270 nan 0.000 0.452 45 S N 4.576 120.432 115.700 0.259 0.000 2.533 45 S HA 0.547 5.017 4.470 -0.000 0.000 0.282 45 S C -0.607 174.212 174.600 0.365 0.000 1.304 45 S CA -0.187 58.166 58.200 0.256 0.000 1.063 45 S CB -0.220 63.079 63.200 0.164 0.000 0.881 45 S HN 0.510 nan 8.310 nan 0.000 0.493 46 F N -0.364 119.666 119.950 0.132 0.000 2.631 46 F HA 0.643 5.170 4.527 -0.000 0.000 0.308 46 F C -0.745 175.105 175.800 0.085 0.000 1.097 46 F CA -1.147 56.930 58.000 0.129 0.000 0.952 46 F CB 1.245 40.376 39.000 0.218 0.000 1.307 46 F HN 0.334 nan 8.300 nan 0.000 0.450 47 E N 3.139 123.372 120.200 0.054 0.000 2.175 47 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 47 E C -1.000 175.585 176.600 -0.027 0.000 0.969 47 E CA -0.730 55.630 56.400 -0.067 0.000 0.796 47 E CB 2.739 32.438 29.700 -0.001 0.000 1.104 47 E HN 0.563 nan 8.360 nan 0.000 0.395 48 I N 2.101 122.600 120.570 -0.118 0.000 2.378 48 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 48 I C -0.248 175.842 176.117 -0.045 0.000 0.992 48 I CA -0.744 60.533 61.300 -0.039 0.000 1.154 48 I CB 1.442 39.409 38.000 -0.056 0.000 1.315 48 I HN 0.356 nan 8.210 nan 0.000 0.448 49 D N 6.305 126.698 120.400 -0.011 0.000 2.453 49 D HA 0.018 4.658 4.640 -0.000 0.000 0.223 49 D C 0.778 177.074 176.300 -0.007 0.000 1.183 49 D CA -0.247 53.746 54.000 -0.012 0.000 0.933 49 D CB 0.645 41.444 40.800 -0.002 0.000 1.038 49 D HN 0.484 nan 8.370 nan 0.000 0.513 50 D N 1.688 122.078 120.400 -0.017 0.000 2.378 50 D HA -0.117 4.522 4.640 -0.000 0.000 0.227 50 D C 0.155 176.455 176.300 -0.000 0.000 1.012 50 D CA 0.159 54.155 54.000 -0.007 0.000 0.905 50 D CB 0.325 41.116 40.800 -0.015 0.000 0.895 50 D HN 0.302 nan 8.370 nan 0.000 0.532 51 D N 0.122 120.520 120.400 -0.002 0.000 2.369 51 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 51 D C 0.317 176.619 176.300 0.003 0.000 1.077 51 D CA -0.025 53.975 54.000 0.001 0.000 0.842 51 D CB 0.114 40.913 40.800 -0.002 0.000 0.947 51 D HN 0.311 nan 8.370 nan 0.000 0.509 52 N N 0.875 119.578 118.700 0.005 0.000 2.497 52 N HA 0.043 4.783 4.740 -0.000 0.000 0.284 52 N C -0.570 174.946 175.510 0.011 0.000 1.459 52 N CA -0.384 52.670 53.050 0.006 0.000 0.899 52 N CB 0.736 39.226 38.487 0.005 0.000 1.316 52 N HN -0.112 nan 8.380 nan 0.000 0.500 53 L N 1.991 123.223 121.223 0.014 0.000 2.455 53 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 53 L C 0.766 177.646 176.870 0.017 0.000 1.174 53 L CA 0.238 55.090 54.840 0.020 0.000 0.869 53 L CB 0.497 42.571 42.059 0.023 0.000 1.130 53 L HN 0.149 nan 8.230 nan 0.000 0.474 54 A N 6.684 129.515 122.820 0.018 0.000 2.346 54 A HA 0.407 4.727 4.320 -0.000 0.000 0.252 54 A C -1.370 176.225 177.584 0.017 0.000 1.089 54 A CA -0.837 51.208 52.037 0.014 0.000 0.797 54 A CB -0.460 18.547 19.000 0.012 0.000 1.047 54 A HN 0.754 nan 8.150 nan 0.000 0.494 55 P HA -0.146 nan 4.420 nan 0.000 0.216 55 P C 0.562 177.873 177.300 0.018 0.000 1.154 55 P CA 1.581 64.689 63.100 0.013 0.000 0.865 55 P CB 0.099 31.805 31.700 0.009 0.000 0.789 56 N N -1.115 117.597 118.700 0.020 0.000 2.235 56 N HA 0.065 4.805 4.740 -0.000 0.000 0.209 56 N C 0.247 175.782 175.510 0.042 0.000 1.122 56 N CA 0.267 53.333 53.050 0.026 0.000 0.845 56 N CB 0.248 38.746 38.487 0.019 0.000 1.004 56 N HN 0.370 nan 8.380 nan 0.000 0.499 57 E N 0.230 120.457 120.200 0.045 0.000 2.283 57 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 57 E C -0.635 176.011 176.600 0.078 0.000 1.045 57 E CA -0.546 55.894 56.400 0.067 0.000 0.884 57 E CB 2.137 31.870 29.700 0.055 0.000 1.106 57 E HN -0.233 nan 8.360 nan 0.000 0.408 58 V N 2.771 122.755 119.914 0.118 0.000 2.888 58 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 58 V C -0.573 175.586 176.094 0.109 0.000 1.114 58 V CA -0.814 61.543 62.300 0.095 0.000 0.940 58 V CB 1.771 33.657 31.823 0.105 0.000 1.021 58 V HN 0.517 nan 8.190 nan 0.000 0.426 59 I N 3.050 123.653 120.570 0.054 0.000 2.433 59 I HA 0.920 5.090 4.170 -0.000 0.000 0.292 59 I C -0.376 175.752 176.117 0.018 0.000 1.001 59 I CA -0.929 60.416 61.300 0.075 0.000 1.119 59 I CB 1.827 39.875 38.000 0.081 0.000 1.289 59 I HN 0.439 nan 8.210 nan 0.000 0.438 60 V N 2.268 122.199 119.914 0.028 0.000 2.864 60 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 60 V C -0.559 175.627 176.094 0.153 0.000 1.073 60 V CA -0.860 61.435 62.300 -0.008 0.000 0.956 60 V CB 1.817 33.488 31.823 -0.253 0.000 1.023 60 V HN 0.943 nan 8.190 nan 0.000 0.435 61 K N 1.870 122.333 120.400 0.104 0.000 2.235 61 K HA 0.537 4.857 4.320 -0.000 0.000 0.266 61 K C -0.261 176.296 176.600 -0.072 0.000 0.980 61 K CA -0.331 55.913 56.287 -0.071 0.000 0.849 61 K CB 1.545 34.017 32.500 -0.047 0.000 1.098 61 K HN 0.947 nan 8.250 nan 0.000 0.445 62 T N 5.007 119.396 114.554 -0.276 0.000 2.901 62 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 62 T C 1.359 175.766 174.700 -0.487 0.000 1.012 62 T CA -0.214 61.542 62.100 -0.573 0.000 1.135 62 T CB 0.635 68.939 68.868 -0.942 0.000 0.936 62 T HN 0.549 nan 8.240 nan 0.000 0.539 63 L N 1.604 122.576 121.223 -0.419 0.000 2.286 63 L HA 0.392 4.732 4.340 -0.000 0.000 0.203 63 L C 1.347 178.190 176.870 -0.046 0.000 1.068 63 L CA 0.128 54.838 54.840 -0.217 0.000 0.811 63 L CB -0.023 41.809 42.059 -0.379 0.000 0.989 63 L HN 0.788 nan 8.230 nan 0.000 0.467 64 G N -0.562 108.143 108.800 -0.158 0.000 2.702 64 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 64 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 64 G C -1.445 173.416 174.900 -0.065 0.000 1.463 64 G CA -0.190 44.899 45.100 -0.017 0.000 0.890 64 G HN -0.024 nan 8.290 nan 0.000 0.534 65 S N 1.553 117.310 115.700 0.095 0.000 2.575 65 S HA 0.833 5.303 4.470 -0.000 0.000 0.278 65 S C -3.117 171.596 174.600 0.187 0.000 1.139 65 S CA -1.331 56.967 58.200 0.163 0.000 0.954 65 S CB 3.322 66.707 63.200 0.308 0.000 1.054 65 S HN 0.601 nan 8.310 nan 0.000 0.483 66 P HA 0.497 nan 4.420 nan 0.000 0.278 66 P C -0.851 176.647 177.300 0.331 0.000 1.266 66 P CA -0.779 62.430 63.100 0.182 0.000 0.807 66 P CB 0.731 32.534 31.700 0.171 0.000 1.094 67 I N 1.892 122.603 120.570 0.234 0.000 2.328 67 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 67 I C 0.314 176.600 176.117 0.281 0.000 1.012 67 I CA -0.476 61.038 61.300 0.358 0.000 1.195 67 I CB 0.502 38.595 38.000 0.156 0.000 1.350 67 I HN 0.163 nan 8.210 nan 0.000 0.464 68 N N 7.683 126.566 118.700 0.306 0.000 2.443 68 N HA 0.371 5.111 4.740 -0.000 0.000 0.293 68 N C -1.915 173.686 175.510 0.153 0.000 1.159 68 N CA -1.907 51.263 53.050 0.201 0.000 0.904 68 N CB 1.531 40.127 38.487 0.181 0.000 1.214 68 N HN 0.145 nan 8.380 nan 0.000 0.513 69 P HA -0.155 nan 4.420 nan 0.000 0.216 69 P C 1.241 178.539 177.300 -0.003 0.000 1.153 69 P CA 1.685 64.830 63.100 0.074 0.000 0.858 69 P CB 0.185 31.932 31.700 0.078 0.000 0.789 70 S N -1.041 114.625 115.700 -0.057 0.000 2.399 70 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 70 S C 1.644 175.984 174.600 -0.433 0.000 1.022 70 S CA 1.457 59.439 58.200 -0.363 0.000 0.983 70 S CB -1.285 61.706 63.200 -0.347 0.000 0.803 70 S HN 0.116 nan 8.310 nan 0.000 0.480 71 D N 1.903 122.192 120.400 -0.186 0.000 2.117 71 D HA 0.021 4.661 4.640 -0.000 0.000 0.197 71 D C 1.959 178.143 176.300 -0.193 0.000 0.987 71 D CA 1.123 54.987 54.000 -0.226 0.000 0.829 71 D CB -0.360 40.383 40.800 -0.095 0.000 0.961 71 D HN 0.449 nan 8.370 nan 0.000 0.460 72 I N 1.111 121.662 120.570 -0.031 0.000 2.202 72 I HA -0.247 3.922 4.170 -0.000 0.000 0.242 72 I C 1.892 177.987 176.117 -0.037 0.000 1.091 72 I CA 1.010 62.321 61.300 0.019 0.000 1.368 72 I CB -0.304 37.752 38.000 0.093 0.000 1.058 72 I HN -0.023 nan 8.210 nan 0.000 0.410 73 N N 0.030 118.695 118.700 -0.059 0.000 2.223 73 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 73 N C 1.875 177.383 175.510 -0.005 0.000 1.016 73 N CA 0.686 53.732 53.050 -0.007 0.000 0.863 73 N CB -0.056 38.461 38.487 0.049 0.000 0.983 73 N HN 0.403 nan 8.380 nan 0.000 0.429 74 Q N 0.852 120.584 119.800 -0.112 0.000 2.020 74 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 74 Q C 2.029 178.050 176.000 0.035 0.000 0.982 74 Q CA 1.155 56.955 55.803 -0.005 0.000 0.838 74 Q CB 0.033 28.713 28.738 -0.097 0.000 0.899 74 Q HN 0.401 nan 8.270 nan 0.000 0.423 75 I N 0.465 120.948 120.570 -0.145 0.000 2.286 75 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 75 I C 2.220 178.238 176.117 -0.165 0.000 1.115 75 I CA 1.259 62.301 61.300 -0.430 0.000 1.392 75 I CB -0.181 37.574 38.000 -0.409 0.000 1.065 75 I HN 0.273 nan 8.210 nan 0.000 0.418 76 Q N 0.323 120.092 119.800 -0.053 0.000 2.291 76 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 76 Q C 1.554 177.524 176.000 -0.050 0.000 0.970 76 Q CA 0.953 56.749 55.803 -0.011 0.000 0.876 76 Q CB 0.111 28.857 28.738 0.012 0.000 0.935 76 Q HN 0.689 nan 8.270 nan 0.000 0.455 77 G N 0.370 109.060 108.800 -0.183 0.000 2.141 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 77 G C 0.516 175.265 174.900 -0.252 0.000 0.984 77 G CA 0.290 45.010 45.100 -0.633 0.000 0.660 77 G HN 0.473 nan 8.290 nan 0.000 0.525 78 V N -3.120 116.756 119.914 -0.063 0.000 3.319 78 V HA 0.674 4.794 4.120 -0.000 0.000 0.317 78 V C 0.233 176.363 176.094 0.061 0.000 1.411 78 V CA -0.379 61.929 62.300 0.014 0.000 1.112 78 V CB -0.202 31.674 31.823 0.088 0.000 1.031 78 V HN 0.580 nan 8.190 nan 0.000 0.448 79 Y N 2.797 123.054 120.300 -0.072 0.000 2.328 79 Y HA 0.680 5.230 4.550 -0.000 0.000 0.333 79 Y C -1.892 174.002 175.900 -0.009 0.000 0.958 79 Y CA -2.163 55.910 58.100 -0.045 0.000 1.167 79 Y CB 2.740 41.198 38.460 -0.003 0.000 1.151 79 Y HN 0.063 nan 8.280 nan 0.000 0.470 80 P HA 0.008 nan 4.420 nan 0.000 0.249 80 P C -0.325 177.008 177.300 0.056 0.000 1.241 80 P CA 0.529 63.584 63.100 -0.076 0.000 0.781 80 P CB 0.446 32.059 31.700 -0.145 0.000 1.088 81 S N 0.715 116.513 115.700 0.163 0.000 2.605 81 S HA 0.569 5.039 4.470 -0.000 0.000 0.308 81 S C -0.774 174.032 174.600 0.343 0.000 1.113 81 S CA -0.576 57.788 58.200 0.274 0.000 1.049 81 S CB 0.644 64.072 63.200 0.381 0.000 1.001 81 S HN 0.163 nan 8.310 nan 0.000 0.480 82 K N 3.440 123.970 120.400 0.217 0.000 2.587 82 K HA 0.559 4.879 4.320 -0.000 0.000 0.276 82 K C -3.361 173.307 176.600 0.113 0.000 0.956 82 K CA -1.788 54.615 56.287 0.193 0.000 0.857 82 K CB 1.021 33.671 32.500 0.251 0.000 1.431 82 K HN 0.359 nan 8.250 nan 0.000 0.420 83 P HA 0.102 nan 4.420 nan 0.000 0.271 83 P C -0.449 176.850 177.300 -0.002 0.000 1.218 83 P CA -0.238 62.867 63.100 0.009 0.000 0.780 83 P CB 0.878 32.550 31.700 -0.045 0.000 0.901 84 A N 3.438 126.247 122.820 -0.018 0.000 2.445 84 A HA 0.128 4.448 4.320 -0.000 0.000 0.242 84 A C 0.346 177.888 177.584 -0.069 0.000 1.075 84 A CA -0.214 51.808 52.037 -0.025 0.000 0.777 84 A CB -0.220 18.765 19.000 -0.026 0.000 1.013 84 A HN 0.462 nan 8.150 nan 0.000 0.493 85 K N 1.327 121.684 120.400 -0.072 0.000 2.312 85 K HA 0.385 4.705 4.320 -0.000 0.000 0.287 85 K C 0.245 176.807 176.600 -0.064 0.000 1.062 85 K CA 0.278 56.503 56.287 -0.104 0.000 0.934 85 K CB 0.652 33.094 32.500 -0.097 0.000 1.027 85 K HN 0.894 nan 8.250 nan 0.000 0.478 86 T N -2.077 112.443 114.554 -0.057 0.000 2.838 86 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 86 T C 0.822 175.509 174.700 -0.022 0.000 1.113 86 T CA -0.821 61.251 62.100 -0.046 0.000 1.008 86 T CB 1.476 70.298 68.868 -0.076 0.000 1.259 86 T HN 0.478 nan 8.240 nan 0.000 0.520 87 T N -2.436 112.100 114.554 -0.030 0.000 3.163 87 T HA 0.303 4.653 4.350 -0.000 0.000 0.252 87 T C 1.980 176.656 174.700 -0.041 0.000 1.056 87 T CA 0.371 62.465 62.100 -0.009 0.000 0.947 87 T CB -0.573 68.290 68.868 -0.008 0.000 1.016 87 T HN 0.887 nan 8.240 nan 0.000 0.554 88 G N 0.889 109.613 108.800 -0.127 0.000 2.471 88 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.219 88 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.219 88 G C 0.733 175.391 174.900 -0.404 0.000 1.125 88 G CA 0.064 44.998 45.100 -0.278 0.000 0.775 88 G HN 0.593 nan 8.290 nan 0.000 0.548 89 F N 0.519 120.360 119.950 -0.181 0.000 2.773 89 F HA 0.324 4.851 4.527 -0.000 0.000 0.304 89 F C 1.929 177.714 175.800 -0.026 0.000 1.129 89 F CA 0.444 58.313 58.000 -0.218 0.000 1.378 89 F CB 0.440 39.225 39.000 -0.358 0.000 1.095 89 F HN 0.218 nan 8.300 nan 0.000 0.565 90 G N 0.901 109.765 108.800 0.106 0.000 2.132 90 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 90 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 90 G C 0.271 175.237 174.900 0.110 0.000 1.000 90 G CA 0.139 45.301 45.100 0.103 0.000 0.693 90 G HN 0.420 nan 8.290 nan 0.000 0.515 91 T N -2.234 112.392 114.554 0.120 0.000 2.899 91 T HA 0.717 5.067 4.350 -0.000 0.000 0.295 91 T C 1.679 176.410 174.700 0.051 0.000 1.033 91 T CA 0.445 62.608 62.100 0.105 0.000 1.084 91 T CB 1.909 70.867 68.868 0.150 0.000 0.979 91 T HN 1.319 nan 8.240 nan 0.000 0.532 92 A N 1.472 124.306 122.820 0.024 0.000 1.854 92 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 92 A C 1.220 178.806 177.584 0.002 0.000 1.192 92 A CA 0.718 52.758 52.037 0.005 0.000 0.611 92 A CB -0.367 18.625 19.000 -0.012 0.000 0.832 92 A HN 0.820 nan 8.150 nan 0.000 0.442 93 E N -0.005 120.193 120.200 -0.002 0.000 2.283 93 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 93 E C -2.642 173.965 176.600 0.013 0.000 1.031 93 E CA -2.715 53.684 56.400 -0.001 0.000 0.868 93 E CB 0.007 29.700 29.700 -0.012 0.000 1.094 93 E HN 0.073 nan 8.360 nan 0.000 0.401 94 P HA 0.055 nan 4.420 nan 0.000 0.264 94 P C -1.178 176.107 177.300 -0.025 0.000 1.183 94 P CA 0.452 63.545 63.100 -0.011 0.000 0.763 94 P CB 0.530 32.218 31.700 -0.020 0.000 0.807 95 A N 2.558 125.350 122.820 -0.048 0.000 2.475 95 A HA 0.794 5.114 4.320 -0.000 0.000 0.301 95 A C -1.075 176.343 177.584 -0.276 0.000 1.059 95 A CA -0.603 51.351 52.037 -0.138 0.000 0.710 95 A CB 1.735 20.723 19.000 -0.020 0.000 1.288 95 A HN 0.485 nan 8.150 nan 0.000 0.408 96 A N 2.426 124.881 122.820 -0.609 0.000 2.340 96 A HA 0.944 5.264 4.320 -0.000 0.000 0.331 96 A C -2.747 174.411 177.584 -0.709 0.000 1.140 96 A CA -1.870 49.785 52.037 -0.638 0.000 0.801 96 A CB 0.946 19.476 19.000 -0.784 0.000 1.234 96 A HN 0.585 nan 8.150 nan 0.000 0.469 97 P HA 0.532 nan 4.420 nan 0.000 0.279 97 P C -0.802 176.294 177.300 -0.340 0.000 1.276 97 P CA -0.393 62.425 63.100 -0.470 0.000 0.801 97 P CB 0.869 32.340 31.700 -0.383 0.000 1.127 98 C N -1.408 117.658 119.300 -0.389 0.000 2.707 98 C HA 0.916 5.376 4.460 -0.000 0.000 0.313 98 C C 0.375 174.781 174.990 -0.974 0.000 1.209 98 C CA 0.223 58.862 59.018 -0.631 0.000 1.635 98 C CB 0.645 27.909 27.740 -0.794 0.000 2.206 98 C HN 0.999 nan 8.230 nan 0.000 0.485 99 G N 2.466 110.577 108.800 -1.147 0.000 2.785 99 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 99 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 99 G C -0.396 174.365 174.900 -0.232 0.000 1.155 99 G CA -0.367 44.190 45.100 -0.905 0.000 0.760 99 G HN 0.790 nan 8.290 nan 0.000 0.624 100 N N -0.049 118.628 118.700 -0.038 0.000 2.257 100 N HA 0.064 4.804 4.740 -0.000 0.000 0.200 100 N C 0.508 176.121 175.510 0.172 0.000 1.163 100 N CA 0.654 53.751 53.050 0.079 0.000 0.891 100 N CB 1.398 39.918 38.487 0.055 0.000 1.067 100 N HN 0.788 nan 8.380 nan 0.000 0.497 101 E N -0.025 120.299 120.200 0.205 0.000 2.256 101 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 101 E C -0.956 175.795 176.600 0.252 0.000 0.892 101 E CA -0.807 55.724 56.400 0.218 0.000 0.775 101 E CB 2.073 31.886 29.700 0.189 0.000 1.207 101 E HN 0.101 nan 8.360 nan 0.000 0.420 102 G N 1.948 110.877 108.800 0.215 0.000 2.411 102 G HA2 0.378 4.338 3.960 -0.000 0.000 0.295 102 G HA3 0.378 4.338 3.960 -0.000 0.000 0.295 102 G C -2.246 172.611 174.900 -0.072 0.000 1.542 102 G CA -0.865 44.258 45.100 0.039 0.000 0.814 102 G HN 0.477 nan 8.290 nan 0.000 0.557 103 L N 0.424 121.427 121.223 -0.366 0.000 2.322 103 L HA 0.933 5.273 4.340 -0.000 0.000 0.281 103 L C -1.401 175.086 176.870 -0.639 0.000 1.014 103 L CA -0.883 53.740 54.840 -0.362 0.000 0.815 103 L CB 0.886 42.689 42.059 -0.426 0.000 1.247 103 L HN 0.405 nan 8.230 nan 0.000 0.421 104 F N 2.165 121.973 119.950 -0.236 0.000 2.593 104 F HA 0.535 5.062 4.527 -0.000 0.000 0.320 104 F C -0.103 175.538 175.800 -0.266 0.000 1.060 104 F CA -0.698 57.164 58.000 -0.231 0.000 0.940 104 F CB 1.750 40.648 39.000 -0.171 0.000 1.268 104 F HN 0.434 nan 8.300 nan 0.000 0.475 105 E N 1.222 121.417 120.200 -0.009 0.000 2.158 105 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 105 E C -1.408 175.204 176.600 0.019 0.000 0.911 105 E CA -0.671 55.749 56.400 0.034 0.000 0.767 105 E CB 1.630 31.366 29.700 0.059 0.000 1.120 105 E HN 0.439 nan 8.360 nan 0.000 0.405 106 V N 6.997 126.910 119.914 -0.001 0.000 2.529 106 V HA -0.008 4.111 4.120 -0.000 0.000 0.292 106 V C 1.255 177.355 176.094 0.010 0.000 1.028 106 V CA 0.551 62.819 62.300 -0.053 0.000 1.074 106 V CB 0.455 32.239 31.823 -0.064 0.000 0.958 106 V HN 0.705 nan 8.190 nan 0.000 0.481 107 I N 1.330 121.910 120.570 0.016 0.000 3.790 107 I HA 0.478 4.648 4.170 -0.000 0.000 0.305 107 I C 0.679 176.814 176.117 0.030 0.000 1.253 107 I CA 0.311 61.636 61.300 0.042 0.000 1.355 107 I CB 0.355 38.400 38.000 0.075 0.000 1.137 107 I HN 0.521 nan 8.210 nan 0.000 0.435 108 K N 1.746 122.157 120.400 0.020 0.000 2.562 108 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 108 K C -1.457 175.152 176.600 0.014 0.000 0.938 108 K CA -0.655 55.642 56.287 0.018 0.000 0.840 108 K CB 3.128 35.641 32.500 0.022 0.000 1.390 108 K HN 0.069 nan 8.250 nan 0.000 0.428 109 V N -0.409 119.514 119.914 0.015 0.000 2.914 109 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 109 V C 0.153 176.258 176.094 0.020 0.000 1.084 109 V CA -0.490 61.821 62.300 0.018 0.000 0.963 109 V CB 1.538 33.369 31.823 0.013 0.000 1.025 109 V HN 0.817 nan 8.190 nan 0.000 0.432 110 G N 1.278 110.093 108.800 0.024 0.000 2.616 110 G HA2 0.393 4.353 3.960 -0.000 0.000 0.268 110 G HA3 0.393 4.353 3.960 -0.000 0.000 0.268 110 G C 1.059 175.969 174.900 0.016 0.000 1.213 110 G CA 0.130 45.242 45.100 0.021 0.000 0.926 110 G HN 1.694 nan 8.290 nan 0.000 0.523 111 S N -0.708 114.999 115.700 0.013 0.000 2.419 111 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 111 S C 1.652 176.257 174.600 0.009 0.000 1.016 111 S CA 1.483 59.689 58.200 0.009 0.000 0.974 111 S CB -0.157 63.047 63.200 0.008 0.000 0.786 111 S HN 0.530 nan 8.310 nan 0.000 0.492 112 N N 0.560 119.266 118.700 0.010 0.000 2.230 112 N HA 0.194 4.934 4.740 -0.000 0.000 0.202 112 N C -0.763 174.754 175.510 0.011 0.000 1.119 112 N CA -0.102 52.953 53.050 0.009 0.000 0.851 112 N CB 0.390 38.882 38.487 0.008 0.000 0.990 112 N HN 0.228 nan 8.380 nan 0.000 0.497 113 V N 1.400 121.323 119.914 0.014 0.000 2.432 113 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 113 V C 1.052 177.153 176.094 0.011 0.000 1.046 113 V CA 0.110 62.420 62.300 0.017 0.000 0.945 113 V CB 1.133 32.970 31.823 0.023 0.000 0.992 113 V HN 0.396 nan 8.190 nan 0.000 0.471 114 S N 1.907 117.613 115.700 0.010 0.000 2.539 114 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 114 S C 1.800 176.403 174.600 0.005 0.000 1.054 114 S CA 0.418 58.622 58.200 0.006 0.000 0.910 114 S CB 0.120 63.321 63.200 0.003 0.000 0.818 114 S HN 0.759 nan 8.310 nan 0.000 0.490 115 S N 1.558 117.263 115.700 0.008 0.000 2.428 115 S HA 0.297 4.767 4.470 -0.000 0.000 0.230 115 S C 0.500 175.105 174.600 0.009 0.000 1.014 115 S CA -0.064 58.141 58.200 0.008 0.000 0.957 115 S CB -0.566 62.640 63.200 0.011 0.000 0.784 115 S HN 0.486 nan 8.310 nan 0.000 0.499 116 L N 0.913 122.142 121.223 0.011 0.000 2.370 116 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 116 L C -0.586 176.285 176.870 0.002 0.000 1.002 116 L CA -0.701 54.142 54.840 0.005 0.000 0.818 116 L CB 2.244 44.301 42.059 -0.002 0.000 1.325 116 L HN 0.137 nan 8.230 nan 0.000 0.418 117 E N 0.716 120.917 120.200 0.001 0.000 2.369 117 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 117 E C -0.920 175.684 176.600 0.006 0.000 0.909 117 E CA -1.121 55.281 56.400 0.003 0.000 0.775 117 E CB 2.169 31.870 29.700 0.001 0.000 1.270 117 E HN 0.646 nan 8.360 nan 0.000 0.445 118 A N 0.695 123.521 122.820 0.010 0.000 2.565 118 A HA 0.384 4.704 4.320 -0.000 0.000 0.237 118 A C 1.216 178.818 177.584 0.030 0.000 1.053 118 A CA 1.171 53.219 52.037 0.020 0.000 0.755 118 A CB -0.717 18.296 19.000 0.021 0.000 0.980 118 A HN 0.921 nan 8.150 nan 0.000 0.506 119 G N 1.929 110.761 108.800 0.054 0.000 2.234 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 119 G C 0.030 174.997 174.900 0.113 0.000 0.997 119 G CA 0.283 45.429 45.100 0.077 0.000 0.623 119 G HN 0.831 nan 8.290 nan 0.000 0.514 120 D N 0.122 120.575 120.400 0.089 0.000 2.399 120 D HA 0.374 5.014 4.640 -0.000 0.000 0.241 120 D C 0.216 176.691 176.300 0.291 0.000 1.133 120 D CA 0.131 54.199 54.000 0.113 0.000 0.890 120 D CB 0.339 41.171 40.800 0.053 0.000 1.201 120 D HN 0.194 nan 8.370 nan 0.000 0.432 121 W N 1.691 122.978 121.300 -0.022 0.000 2.365 121 W HA 0.415 5.075 4.660 -0.000 0.000 0.316 121 W C -0.081 176.434 176.519 -0.007 0.000 1.164 121 W CA -0.831 56.509 57.345 -0.009 0.000 1.204 121 W CB 0.478 29.937 29.460 -0.002 0.000 1.213 121 W HN 0.019 nan 8.180 nan 0.000 0.539 122 V N 2.866 122.874 119.914 0.156 0.000 3.049 122 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 122 V C -0.523 175.682 176.094 0.184 0.000 1.148 122 V CA -1.516 60.849 62.300 0.110 0.000 0.990 122 V CB 1.612 33.403 31.823 -0.053 0.000 1.039 122 V HN 0.466 nan 8.190 nan 0.000 0.430 123 I N -1.021 119.660 120.570 0.186 0.000 2.910 123 I HA 0.851 5.021 4.170 -0.000 0.000 0.310 123 I C -2.739 173.463 176.117 0.143 0.000 1.043 123 I CA -2.862 58.570 61.300 0.220 0.000 1.053 123 I CB 2.062 40.141 38.000 0.133 0.000 1.242 123 I HN 0.387 nan 8.210 nan 0.000 0.452 124 P HA 0.078 nan 4.420 nan 0.000 0.269 124 P C 0.370 177.518 177.300 -0.252 0.000 1.209 124 P CA -0.198 62.708 63.100 -0.323 0.000 0.776 124 P CB 0.876 32.398 31.700 -0.296 0.000 0.876 125 S N 0.903 116.338 115.700 -0.440 0.000 2.470 125 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 125 S C 0.573 174.840 174.600 -0.555 0.000 1.006 125 S CA 0.707 58.610 58.200 -0.494 0.000 0.934 125 S CB -0.534 62.266 63.200 -0.667 0.000 0.778 125 S HN 0.455 nan 8.310 nan 0.000 0.517 126 H N 0.420 119.397 119.070 -0.155 0.000 2.928 126 H HA 0.556 5.112 4.556 -0.000 0.000 0.371 126 H C 0.018 175.325 175.328 -0.035 0.000 1.186 126 H CA -0.824 55.169 56.048 -0.092 0.000 1.134 126 H CB 1.507 31.215 29.762 -0.089 0.000 1.824 126 H HN 0.164 nan 8.280 nan 0.000 0.554 127 V N -0.138 119.854 119.914 0.130 0.000 3.503 127 V HA 0.125 4.244 4.120 -0.000 0.000 0.300 127 V C 0.635 176.804 176.094 0.126 0.000 1.099 127 V CA -0.662 61.702 62.300 0.107 0.000 1.117 127 V CB 0.188 32.055 31.823 0.074 0.000 1.122 127 V HN 0.949 nan 8.190 nan 0.000 0.476 128 N N -1.179 117.589 118.700 0.114 0.000 2.741 128 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 128 N C -0.002 175.567 175.510 0.099 0.000 1.112 128 N CA 1.448 54.549 53.050 0.084 0.000 0.750 128 N CB -1.731 36.798 38.487 0.070 0.000 1.119 128 N HN 0.926 nan 8.380 nan 0.000 0.561 129 F N 0.912 120.853 119.950 -0.014 0.000 2.293 129 F HA 0.219 4.746 4.527 -0.000 0.000 0.297 129 F C 1.511 177.309 175.800 -0.004 0.000 1.089 129 F CA 1.790 59.772 58.000 -0.030 0.000 1.377 129 F CB 0.004 38.974 39.000 -0.050 0.000 1.051 129 F HN 0.257 nan 8.300 nan 0.000 0.511 130 G N 0.699 109.483 108.800 -0.026 0.000 2.858 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.266 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.266 130 G C 0.463 175.391 174.900 0.047 0.000 1.023 130 G CA 0.232 45.253 45.100 -0.131 0.000 1.172 130 G HN 0.644 nan 8.290 nan 0.000 0.523 131 T N -2.667 111.995 114.554 0.180 0.000 3.060 131 T HA 0.173 4.523 4.350 -0.000 0.000 0.249 131 T C 0.623 175.593 174.700 0.450 0.000 1.079 131 T CA 0.306 62.690 62.100 0.473 0.000 1.013 131 T CB 0.176 69.352 68.868 0.514 0.000 0.975 131 T HN 0.504 nan 8.240 nan 0.000 0.518 132 W N 4.871 126.122 121.300 -0.083 0.000 1.664 132 W HA 0.540 5.200 4.660 -0.000 0.000 0.428 132 W C 0.690 177.114 176.519 -0.160 0.000 0.726 132 W CA -1.671 55.475 57.345 -0.331 0.000 1.774 132 W CB -1.104 27.815 29.460 -0.902 0.000 1.801 132 W HN 0.447 nan 8.180 nan 0.000 0.243 133 R N -1.531 119.102 120.500 0.221 0.000 2.765 133 R HA 0.323 4.663 4.340 -0.000 0.000 0.277 133 R C 0.648 176.946 176.300 -0.004 0.000 1.028 133 R CA -0.270 55.924 56.100 0.157 0.000 0.860 133 R CB 0.411 30.814 30.300 0.171 0.000 1.270 133 R HN -0.033 nan 8.270 nan 0.000 0.484 134 T N -2.936 111.634 114.554 0.028 0.000 3.014 134 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 134 T C 0.135 174.570 174.700 -0.442 0.000 1.078 134 T CA 0.937 62.885 62.100 -0.253 0.000 1.135 134 T CB -0.360 68.563 68.868 0.092 0.000 0.895 134 T HN 0.663 nan 8.240 nan 0.000 0.480 135 H N -0.223 118.925 119.070 0.131 0.000 3.037 135 H HA 0.773 5.329 4.556 -0.000 0.000 0.355 135 H C -0.939 174.580 175.328 0.318 0.000 1.263 135 H CA -0.498 55.660 56.048 0.183 0.000 1.129 135 H CB 1.921 31.722 29.762 0.066 0.000 1.861 135 H HN 0.437 nan 8.280 nan 0.000 0.546 136 A N 1.219 124.280 122.820 0.401 0.000 2.572 136 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 136 A C -1.946 175.826 177.584 0.314 0.000 1.072 136 A CA -0.607 51.642 52.037 0.353 0.000 0.691 136 A CB 1.482 20.678 19.000 0.327 0.000 1.291 136 A HN 0.481 nan 8.150 nan 0.000 0.404 137 L N 1.602 122.982 121.223 0.262 0.000 2.287 137 L HA 0.872 5.212 4.340 -0.000 0.000 0.287 137 L C 0.235 177.246 176.870 0.234 0.000 1.022 137 L CA 0.599 55.566 54.840 0.211 0.000 0.814 137 L CB 1.219 43.358 42.059 0.133 0.000 1.217 137 L HN 1.179 nan 8.230 nan 0.000 0.420 138 G N 3.298 112.276 108.800 0.297 0.000 2.721 138 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 138 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 138 G C -1.401 173.602 174.900 0.171 0.000 1.383 138 G CA -1.023 44.210 45.100 0.221 0.000 0.788 138 G HN 0.659 nan 8.290 nan 0.000 0.500 139 N N 0.067 118.801 118.700 0.057 0.000 2.483 139 N HA 0.256 4.996 4.740 -0.000 0.000 0.269 139 N C 0.859 176.421 175.510 0.087 0.000 1.209 139 N CA -0.187 52.894 53.050 0.051 0.000 0.969 139 N CB 1.355 39.842 38.487 0.000 0.000 1.173 139 N HN 0.631 nan 8.380 nan 0.000 0.475 140 D N 0.467 120.927 120.400 0.100 0.000 2.149 140 D HA -0.250 4.390 4.640 -0.000 0.000 0.198 140 D C 0.897 177.240 176.300 0.070 0.000 0.990 140 D CA 1.395 55.474 54.000 0.132 0.000 0.839 140 D CB -0.449 40.395 40.800 0.074 0.000 0.948 140 D HN 0.682 nan 8.370 nan 0.000 0.460 141 D N 0.008 120.397 120.400 -0.019 0.000 2.363 141 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 141 D C 0.669 176.834 176.300 -0.225 0.000 1.020 141 D CA 0.237 54.187 54.000 -0.084 0.000 0.892 141 D CB -0.386 40.383 40.800 -0.052 0.000 0.900 141 D HN 0.086 nan 8.370 nan 0.000 0.531 142 D N -0.671 119.510 120.400 -0.365 0.000 2.363 142 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 142 D C -0.249 175.396 176.300 -1.091 0.000 1.020 142 D CA 0.369 53.926 54.000 -0.739 0.000 0.892 142 D CB 0.071 40.307 40.800 -0.941 0.000 0.900 142 D HN 0.288 nan 8.370 nan 0.000 0.531 143 F N -0.361 119.412 119.950 -0.295 0.000 2.603 143 F HA 0.484 5.011 4.527 -0.000 0.000 0.317 143 F C 0.060 175.746 175.800 -0.189 0.000 1.066 143 F CA -1.127 56.705 58.000 -0.280 0.000 0.941 143 F CB 1.978 40.837 39.000 -0.234 0.000 1.291 143 F HN -0.404 nan 8.300 nan 0.000 0.472 144 I N 1.816 122.419 120.570 0.056 0.000 2.436 144 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 144 I C -0.459 175.694 176.117 0.060 0.000 1.010 144 I CA -0.907 60.405 61.300 0.019 0.000 1.098 144 I CB 2.004 39.991 38.000 -0.022 0.000 1.266 144 I HN 0.503 nan 8.210 nan 0.000 0.434 145 K N 7.206 127.635 120.400 0.049 0.000 2.322 145 K HA 0.467 4.787 4.320 -0.000 0.000 0.283 145 K C -1.166 175.477 176.600 0.073 0.000 1.042 145 K CA -0.237 56.088 56.287 0.063 0.000 0.958 145 K CB 0.710 33.233 32.500 0.039 0.000 0.984 145 K HN 0.553 nan 8.250 nan 0.000 0.473 146 L N 5.945 127.243 121.223 0.126 0.000 2.334 146 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 146 L C -2.052 174.884 176.870 0.110 0.000 1.020 146 L CA -2.644 52.278 54.840 0.137 0.000 0.812 146 L CB 1.652 43.847 42.059 0.227 0.000 1.264 146 L HN 0.636 nan 8.230 nan 0.000 0.439 147 P HA 0.070 nan 4.420 nan 0.000 0.271 147 P C -1.282 175.887 177.300 -0.217 0.000 1.220 147 P CA -0.376 62.683 63.100 -0.068 0.000 0.768 147 P CB 0.373 32.036 31.700 -0.060 0.000 0.848 148 N N 4.034 122.452 118.700 -0.470 0.000 2.408 148 N HA 0.175 4.915 4.740 -0.000 0.000 0.260 148 N C -2.034 173.039 175.510 -0.728 0.000 1.242 148 N CA -2.036 50.331 53.050 -1.138 0.000 0.959 148 N CB -0.991 36.678 38.487 -1.364 0.000 1.201 148 N HN 0.101 nan 8.380 nan 0.000 0.511 149 P HA -0.127 nan 4.420 nan 0.000 0.216 149 P C 0.942 178.093 177.300 -0.249 0.000 1.150 149 P CA 2.250 65.123 63.100 -0.379 0.000 0.837 149 P CB -0.108 31.419 31.700 -0.288 0.000 0.786 150 A N -0.657 122.011 122.820 -0.255 0.000 1.972 150 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 150 A C 2.205 179.705 177.584 -0.140 0.000 1.169 150 A CA 1.595 53.536 52.037 -0.160 0.000 0.635 150 A CB -1.148 17.769 19.000 -0.137 0.000 0.810 150 A HN 0.206 nan 8.150 nan 0.000 0.446 151 Q N -0.621 119.074 119.800 -0.175 0.000 2.096 151 Q HA -0.058 4.282 4.340 -0.000 0.000 0.197 151 Q C 2.448 178.386 176.000 -0.102 0.000 0.964 151 Q CA 1.462 57.188 55.803 -0.128 0.000 0.838 151 Q CB -0.121 28.535 28.738 -0.137 0.000 0.906 151 Q HN 0.623 nan 8.270 nan 0.000 0.444 152 S N 1.063 116.691 115.700 -0.119 0.000 2.374 152 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 152 S C 1.794 176.360 174.600 -0.058 0.000 1.037 152 S CA 1.440 59.593 58.200 -0.077 0.000 1.024 152 S CB -0.193 62.960 63.200 -0.077 0.000 0.861 152 S HN 0.267 nan 8.310 nan 0.000 0.456 153 K N 1.118 121.476 120.400 -0.069 0.000 2.097 153 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 153 K C 2.123 178.698 176.600 -0.041 0.000 1.050 153 K CA 1.097 57.355 56.287 -0.049 0.000 0.938 153 K CB -0.277 32.191 32.500 -0.054 0.000 0.718 153 K HN 0.318 nan 8.250 nan 0.000 0.442 154 A N 0.860 123.650 122.820 -0.049 0.000 2.014 154 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 154 A C 1.645 179.209 177.584 -0.033 0.000 1.163 154 A CA 1.382 53.395 52.037 -0.040 0.000 0.652 154 A CB -0.385 18.588 19.000 -0.045 0.000 0.808 154 A HN 0.361 nan 8.150 nan 0.000 0.449 155 N N -0.723 117.956 118.700 -0.035 0.000 2.383 155 N HA 0.186 4.926 4.740 -0.000 0.000 0.192 155 N C 0.935 176.433 175.510 -0.019 0.000 1.141 155 N CA 0.994 54.028 53.050 -0.027 0.000 0.851 155 N CB -0.009 38.460 38.487 -0.030 0.000 0.976 155 N HN 0.534 nan 8.380 nan 0.000 0.465 156 G N 0.023 108.812 108.800 -0.018 0.000 2.141 156 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 156 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 156 G C -0.296 174.601 174.900 -0.004 0.000 0.982 156 G CA -0.058 45.036 45.100 -0.010 0.000 0.662 156 G HN 0.216 nan 8.290 nan 0.000 0.527 157 K N 0.431 120.828 120.400 -0.006 0.000 2.174 157 K HA 0.388 4.708 4.320 -0.000 0.000 0.275 157 K C -1.128 175.476 176.600 0.007 0.000 1.015 157 K CA -1.667 54.624 56.287 0.006 0.000 0.933 157 K CB 1.740 34.244 32.500 0.007 0.000 1.025 157 K HN 0.093 nan 8.250 nan 0.000 0.463 158 P HA -0.067 nan 4.420 nan 0.000 0.229 158 P C -0.512 176.801 177.300 0.022 0.000 1.160 158 P CA 0.856 63.967 63.100 0.018 0.000 0.777 158 P CB 0.528 32.243 31.700 0.025 0.000 0.814 159 N N -0.753 117.966 118.700 0.031 0.000 2.284 159 N HA 0.435 5.175 4.740 -0.000 0.000 0.289 159 N C -0.313 175.209 175.510 0.020 0.000 1.179 159 N CA -0.464 52.606 53.050 0.033 0.000 0.774 159 N CB 2.471 40.997 38.487 0.066 0.000 1.548 159 N HN -0.112 nan 8.380 nan 0.000 0.473 160 G N 0.137 108.935 108.800 -0.004 0.000 2.489 160 G HA2 0.594 4.554 3.960 -0.000 0.000 0.327 160 G HA3 0.594 4.554 3.960 -0.000 0.000 0.327 160 G C -0.198 174.697 174.900 -0.008 0.000 1.189 160 G CA -0.663 44.415 45.100 -0.037 0.000 0.962 160 G HN 0.363 nan 8.290 nan 0.000 0.486 161 L N 1.105 122.326 121.223 -0.004 0.000 2.456 161 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 161 L C 1.555 178.505 176.870 0.134 0.000 1.189 161 L CA -0.434 54.430 54.840 0.040 0.000 0.846 161 L CB 0.620 42.774 42.059 0.159 0.000 1.111 161 L HN 0.715 nan 8.230 nan 0.000 0.475 162 T N -0.880 113.707 114.554 0.055 0.000 2.849 162 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 162 T C 1.359 176.132 174.700 0.122 0.000 1.004 162 T CA -0.663 61.501 62.100 0.106 0.000 1.021 162 T CB 1.040 69.915 68.868 0.013 0.000 1.013 162 T HN 0.431 nan 8.240 nan 0.000 0.527 163 I N 1.084 121.693 120.570 0.065 0.000 2.208 163 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 163 I C 2.782 178.832 176.117 -0.112 0.000 1.097 163 I CA 1.756 62.981 61.300 -0.126 0.000 1.363 163 I CB -0.544 37.383 38.000 -0.123 0.000 1.051 163 I HN 0.746 nan 8.210 nan 0.000 0.413 164 N N 0.727 119.394 118.700 -0.054 0.000 2.166 164 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 164 N C 1.873 177.367 175.510 -0.027 0.000 1.019 164 N CA 1.496 54.527 53.050 -0.032 0.000 0.856 164 N CB -0.001 38.483 38.487 -0.005 0.000 0.993 164 N HN 0.324 nan 8.380 nan 0.000 0.426 165 Q N -0.926 118.819 119.800 -0.090 0.000 2.050 165 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 165 Q C 2.124 178.072 176.000 -0.086 0.000 0.980 165 Q CA 1.478 57.155 55.803 -0.211 0.000 0.840 165 Q CB -0.388 27.947 28.738 -0.670 0.000 0.898 165 Q HN 0.507 nan 8.270 nan 0.000 0.424 166 G N 0.535 109.308 108.800 -0.046 0.000 2.402 166 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 166 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 166 G C 1.463 176.351 174.900 -0.020 0.000 1.162 166 G CA 0.729 45.833 45.100 0.006 0.000 0.777 166 G HN 0.415 nan 8.290 nan 0.000 0.539 167 A N 0.402 123.182 122.820 -0.067 0.000 2.067 167 A HA 0.094 4.413 4.320 -0.000 0.000 0.219 167 A C 2.291 179.907 177.584 0.054 0.000 1.158 167 A CA 2.306 54.321 52.037 -0.036 0.000 0.661 167 A CB -0.452 18.509 19.000 -0.065 0.000 0.801 167 A HN 0.565 nan 8.150 nan 0.000 0.452 168 T N -4.005 110.599 114.554 0.084 0.000 3.132 168 T HA 0.351 4.701 4.350 -0.000 0.000 0.274 168 T C 1.228 176.015 174.700 0.145 0.000 1.011 168 T CA 0.136 62.320 62.100 0.141 0.000 0.899 168 T CB -0.197 68.783 68.868 0.187 0.000 1.089 168 T HN 0.262 nan 8.240 nan 0.000 0.543 169 I N 1.005 121.648 120.570 0.122 0.000 2.676 169 I HA -0.045 4.125 4.170 -0.000 0.000 0.259 169 I C 1.996 178.153 176.117 0.065 0.000 1.194 169 I CA 0.587 61.955 61.300 0.114 0.000 1.473 169 I CB 0.149 38.234 38.000 0.142 0.000 1.096 169 I HN 0.235 nan 8.210 nan 0.000 0.443 170 S N -0.565 115.184 115.700 0.082 0.000 2.436 170 S HA -0.027 4.442 4.470 -0.000 0.000 0.228 170 S C 1.597 176.246 174.600 0.081 0.000 1.014 170 S CA 0.916 59.159 58.200 0.072 0.000 0.950 170 S CB 0.381 63.633 63.200 0.086 0.000 0.784 170 S HN 0.283 nan 8.310 nan 0.000 0.504 171 V N 1.325 121.305 119.914 0.109 0.000 2.939 171 V HA 0.122 4.242 4.120 -0.000 0.000 0.228 171 V C 1.726 177.909 176.094 0.147 0.000 1.162 171 V CA 0.471 62.860 62.300 0.148 0.000 1.222 171 V CB -0.589 31.346 31.823 0.186 0.000 1.053 171 V HN 0.242 nan 8.190 nan 0.000 0.504 172 N N 0.781 119.572 118.700 0.152 0.000 2.106 172 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 172 N C -0.744 174.773 175.510 0.010 0.000 1.029 172 N CA 1.670 54.830 53.050 0.183 0.000 0.848 172 N CB -1.596 37.099 38.487 0.347 0.000 1.007 172 N HN 0.356 nan 8.380 nan 0.000 0.423 173 P HA -0.057 nan 4.420 nan 0.000 0.215 173 P C 1.630 178.849 177.300 -0.135 0.000 1.157 173 P CA 0.933 63.721 63.100 -0.520 0.000 0.863 173 P CB -0.054 31.276 31.700 -0.616 0.000 0.787 174 L N -1.468 119.724 121.223 -0.052 0.000 2.083 174 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 174 L C 2.340 179.281 176.870 0.118 0.000 1.083 174 L CA 1.756 56.619 54.840 0.039 0.000 0.752 174 L CB -1.773 40.314 42.059 0.047 0.000 0.899 174 L HN 0.056 nan 8.230 nan 0.000 0.433 175 T N 0.159 114.778 114.554 0.109 0.000 2.708 175 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 175 T C 2.075 176.628 174.700 -0.245 0.000 1.037 175 T CA 1.444 63.575 62.100 0.052 0.000 1.146 175 T CB -0.163 68.778 68.868 0.122 0.000 0.865 175 T HN 0.450 nan 8.240 nan 0.000 0.435 176 A N 0.383 123.125 122.820 -0.129 0.000 1.883 176 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 176 A C 2.103 179.642 177.584 -0.075 0.000 1.186 176 A CA 1.850 53.811 52.037 -0.127 0.000 0.624 176 A CB -1.166 17.867 19.000 0.056 0.000 0.822 176 A HN 0.622 nan 8.150 nan 0.000 0.444 177 Y N 0.248 120.510 120.300 -0.063 0.000 2.145 177 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 177 Y C 2.062 177.957 175.900 -0.009 0.000 1.145 177 Y CA 2.042 60.140 58.100 -0.004 0.000 1.148 177 Y CB -0.235 38.232 38.460 0.012 0.000 0.981 177 Y HN 0.223 nan 8.280 nan 0.000 0.507 178 L N -0.682 120.625 121.223 0.140 0.000 2.056 178 L HA -0.267 4.073 4.340 -0.000 0.000 0.207 178 L C 2.555 179.488 176.870 0.105 0.000 1.078 178 L CA 1.427 56.355 54.840 0.146 0.000 0.749 178 L CB -0.517 41.715 42.059 0.287 0.000 0.901 178 L HN 0.311 nan 8.230 nan 0.000 0.433 179 M N -0.619 118.855 119.600 -0.210 0.000 2.149 179 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 179 M C 2.241 178.482 176.300 -0.099 0.000 1.064 179 M CA 1.812 56.959 55.300 -0.255 0.000 1.102 179 M CB -0.376 31.848 32.600 -0.626 0.000 1.369 179 M HN 0.282 nan 8.290 nan 0.000 0.408 180 L N -0.811 120.297 121.223 -0.191 0.000 2.240 180 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 180 L C 2.379 179.210 176.870 -0.066 0.000 1.106 180 L CA 1.528 56.256 54.840 -0.187 0.000 0.793 180 L CB -0.553 41.383 42.059 -0.205 0.000 0.927 180 L HN 0.469 nan 8.230 nan 0.000 0.446 181 T N -7.017 107.482 114.554 -0.092 0.000 2.959 181 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 181 T C 1.461 176.158 174.700 -0.005 0.000 1.003 181 T CA -0.089 61.969 62.100 -0.070 0.000 0.950 181 T CB -0.077 68.630 68.868 -0.268 0.000 1.090 181 T HN 0.168 nan 8.240 nan 0.000 0.503 182 H N -0.445 118.549 119.070 -0.126 0.000 2.553 182 H HA 0.394 4.950 4.556 -0.000 0.000 0.265 182 H C 0.719 175.721 175.328 -0.543 0.000 0.964 182 H CA 0.366 56.213 56.048 -0.336 0.000 1.156 182 H CB 0.160 29.649 29.762 -0.454 0.000 1.411 182 H HN 0.475 nan 8.280 nan 0.000 0.558 183 Y N -1.930 118.361 120.300 -0.016 0.000 2.697 183 Y HA 0.265 4.815 4.550 -0.000 0.000 0.268 183 Y C 0.268 176.130 175.900 -0.064 0.000 1.092 183 Y CA 0.459 58.532 58.100 -0.044 0.000 1.304 183 Y CB 0.675 39.145 38.460 0.017 0.000 1.446 183 Y HN 0.006 nan 8.280 nan 0.000 0.491 184 V N 1.128 121.095 119.914 0.088 0.000 2.823 184 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 184 V C -1.166 174.901 176.094 -0.045 0.000 1.072 184 V CA -1.135 61.170 62.300 0.009 0.000 0.937 184 V CB 1.975 33.805 31.823 0.011 0.000 1.013 184 V HN 0.176 nan 8.190 nan 0.000 0.430 185 K N 6.378 126.747 120.400 -0.050 0.000 2.268 185 K HA 0.524 4.844 4.320 -0.000 0.000 0.276 185 K C -1.095 175.440 176.600 -0.109 0.000 1.080 185 K CA -0.488 55.763 56.287 -0.060 0.000 0.910 185 K CB 0.544 33.031 32.500 -0.022 0.000 1.163 185 K HN 0.749 nan 8.250 nan 0.000 0.465 186 L N 4.115 125.182 121.223 -0.261 0.000 2.290 186 L HA 0.204 4.544 4.340 -0.000 0.000 0.284 186 L C 0.211 176.989 176.870 -0.153 0.000 1.078 186 L CA -0.693 53.931 54.840 -0.361 0.000 0.815 186 L CB 1.376 42.867 42.059 -0.947 0.000 1.162 186 L HN 0.634 nan 8.230 nan 0.000 0.435 187 T N 4.633 119.163 114.554 -0.039 0.000 2.769 187 T HA 0.145 4.495 4.350 -0.000 0.000 0.293 187 T C -2.253 172.511 174.700 0.107 0.000 0.931 187 T CA -0.853 61.276 62.100 0.048 0.000 1.139 187 T CB 0.329 69.223 68.868 0.043 0.000 0.881 187 T HN 0.324 nan 8.240 nan 0.000 0.532 188 P HA 0.198 nan 4.420 nan 0.000 0.265 188 P C 1.068 178.425 177.300 0.095 0.000 1.193 188 P CA 0.702 63.923 63.100 0.202 0.000 0.765 188 P CB 0.329 32.120 31.700 0.151 0.000 0.823 189 G N 2.506 111.342 108.800 0.061 0.000 2.176 189 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 189 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 189 G C 0.672 175.562 174.900 -0.016 0.000 0.979 189 G CA 0.716 45.817 45.100 0.002 0.000 0.641 189 G HN 0.666 nan 8.290 nan 0.000 0.530 190 K N -1.487 118.909 120.400 -0.005 0.000 2.864 190 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 190 K C -0.277 176.332 176.600 0.015 0.000 1.576 190 K CA 0.070 56.362 56.287 0.008 0.000 1.283 190 K CB 0.438 32.977 32.500 0.065 0.000 1.778 190 K HN 0.133 nan 8.250 nan 0.000 0.611 191 D N 0.853 121.268 120.400 0.026 0.000 2.377 191 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 191 D C -0.836 175.474 176.300 0.016 0.000 1.196 191 D CA 0.273 54.336 54.000 0.104 0.000 0.962 191 D CB 0.501 41.322 40.800 0.035 0.000 1.127 191 D HN 0.094 nan 8.370 nan 0.000 0.471 192 W N 0.292 121.598 121.300 0.010 0.000 2.936 192 W HA 0.423 5.083 4.660 0.000 0.000 0.338 192 W C -0.456 176.109 176.519 0.078 0.000 1.121 192 W CA -1.002 56.348 57.345 0.007 0.000 1.209 192 W CB 0.707 30.168 29.460 0.002 0.000 1.420 192 W HN 0.181 nan 8.180 nan 0.000 0.516 193 F N 1.588 121.677 119.950 0.231 0.000 2.523 193 F HA 0.872 5.399 4.527 -0.000 0.000 0.329 193 F C -1.035 174.905 175.800 0.232 0.000 1.061 193 F CA -1.806 56.298 58.000 0.174 0.000 0.967 193 F CB 1.299 40.355 39.000 0.094 0.000 1.218 193 F HN 0.265 nan 8.300 nan 0.000 0.480 194 I N 2.468 123.240 120.570 0.337 0.000 2.545 194 I HA 0.413 4.582 4.170 -0.000 0.000 0.292 194 I C -1.590 174.721 176.117 0.322 0.000 1.040 194 I CA -0.595 60.845 61.300 0.234 0.000 1.068 194 I CB 1.938 40.044 38.000 0.177 0.000 1.251 194 I HN 0.968 nan 8.210 nan 0.000 0.424 195 Q N 4.862 124.836 119.800 0.290 0.000 2.389 195 Q HA 0.498 4.838 4.340 -0.000 0.000 0.277 195 Q C -1.672 174.451 176.000 0.205 0.000 1.082 195 Q CA -1.012 54.967 55.803 0.293 0.000 0.810 195 Q CB 1.990 30.959 28.738 0.385 0.000 1.374 195 Q HN 0.694 nan 8.270 nan 0.000 0.422 196 N N 0.270 119.075 118.700 0.175 0.000 2.538 196 N HA 0.471 5.211 4.740 -0.000 0.000 0.292 196 N C 0.474 176.058 175.510 0.124 0.000 1.262 196 N CA 0.018 53.141 53.050 0.120 0.000 0.976 196 N CB 0.160 38.694 38.487 0.079 0.000 1.161 196 N HN 1.027 nan 8.380 nan 0.000 0.598 197 G N -2.094 106.756 108.800 0.082 0.000 2.366 197 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.299 197 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.299 197 G C 0.880 175.850 174.900 0.116 0.000 1.020 197 G CA 0.615 45.765 45.100 0.084 0.000 1.026 197 G HN 1.017 nan 8.290 nan 0.000 0.512 198 G N -0.447 108.415 108.800 0.102 0.000 2.471 198 G HA2 0.068 4.028 3.960 -0.000 0.000 0.219 198 G HA3 0.068 4.028 3.960 -0.000 0.000 0.219 198 G C 1.668 176.617 174.900 0.081 0.000 1.125 198 G CA 1.841 47.005 45.100 0.106 0.000 0.775 198 G HN 1.429 nan 8.290 nan 0.000 0.548 199 T N -0.802 113.790 114.554 0.063 0.000 3.144 199 T HA 0.270 4.620 4.350 -0.000 0.000 0.249 199 T C 1.338 176.067 174.700 0.048 0.000 1.089 199 T CA 0.445 62.571 62.100 0.043 0.000 0.989 199 T CB -0.128 68.759 68.868 0.031 0.000 0.992 199 T HN 0.300 nan 8.240 nan 0.000 0.540 200 S N 0.466 116.213 115.700 0.079 0.000 2.600 200 S HA 0.634 5.104 4.470 -0.000 0.000 0.265 200 S C 1.813 176.465 174.600 0.087 0.000 1.325 200 S CA -0.314 57.947 58.200 0.101 0.000 1.002 200 S CB 0.980 64.271 63.200 0.152 0.000 0.921 200 S HN 0.404 nan 8.310 nan 0.000 0.554 201 A N 1.804 124.684 122.820 0.101 0.000 1.883 201 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 201 A C 2.231 179.893 177.584 0.131 0.000 1.186 201 A CA 1.783 53.854 52.037 0.058 0.000 0.624 201 A CB -1.467 17.629 19.000 0.161 0.000 0.822 201 A HN 0.859 nan 8.150 nan 0.000 0.444 202 V N 0.035 120.115 119.914 0.277 0.000 2.287 202 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 202 V C 2.837 179.063 176.094 0.221 0.000 1.053 202 V CA 2.049 64.531 62.300 0.304 0.000 1.027 202 V CB -1.579 30.410 31.823 0.276 0.000 0.646 202 V HN 0.634 nan 8.190 nan 0.000 0.447 203 G N -0.273 108.652 108.800 0.209 0.000 2.440 203 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 203 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 203 G C 1.671 176.647 174.900 0.126 0.000 1.154 203 G CA 1.053 46.264 45.100 0.185 0.000 0.767 203 G HN 0.496 nan 8.290 nan 0.000 0.552 204 K N -0.730 119.691 120.400 0.035 0.000 2.155 204 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 204 K C 2.195 178.760 176.600 -0.059 0.000 1.052 204 K CA 0.837 57.093 56.287 -0.053 0.000 0.948 204 K CB -0.246 32.159 32.500 -0.159 0.000 0.728 204 K HN 0.494 nan 8.250 nan 0.000 0.448 205 Y N 0.664 121.013 120.300 0.081 0.000 2.200 205 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 205 Y C 2.522 178.456 175.900 0.057 0.000 1.137 205 Y CA 0.781 58.919 58.100 0.064 0.000 1.163 205 Y CB -0.185 38.322 38.460 0.078 0.000 0.988 205 Y HN 0.092 nan 8.280 nan 0.000 0.518 206 A N -0.470 122.478 122.820 0.213 0.000 1.902 206 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 206 A C 2.360 180.105 177.584 0.267 0.000 1.181 206 A CA 2.072 54.198 52.037 0.148 0.000 0.623 206 A CB -0.986 18.080 19.000 0.109 0.000 0.818 206 A HN 0.389 nan 8.150 nan 0.000 0.443 207 S N -0.353 115.492 115.700 0.242 0.000 2.356 207 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 207 S C 2.136 176.790 174.600 0.090 0.000 1.032 207 S CA 1.620 59.934 58.200 0.190 0.000 1.005 207 S CB -0.358 62.898 63.200 0.094 0.000 0.867 207 S HN 0.708 nan 8.310 nan 0.000 0.449 208 Q N 0.351 120.176 119.800 0.042 0.000 2.050 208 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 208 Q C 2.176 178.099 176.000 -0.127 0.000 0.980 208 Q CA 1.338 57.111 55.803 -0.049 0.000 0.840 208 Q CB -0.363 28.354 28.738 -0.035 0.000 0.898 208 Q HN 0.524 nan 8.270 nan 0.000 0.424 209 I N 0.265 120.803 120.570 -0.054 0.000 2.315 209 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 209 I C 2.350 178.377 176.117 -0.150 0.000 1.117 209 I CA 1.012 62.247 61.300 -0.107 0.000 1.404 209 I CB -0.648 37.400 38.000 0.080 0.000 1.071 209 I HN 0.283 nan 8.210 nan 0.000 0.419 210 G N 1.081 109.905 108.800 0.041 0.000 2.476 210 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 210 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 210 G C 1.681 176.521 174.900 -0.101 0.000 1.164 210 G CA 1.188 46.374 45.100 0.143 0.000 0.768 210 G HN 0.336 nan 8.290 nan 0.000 0.560 211 K N -0.012 120.326 120.400 -0.104 0.000 2.032 211 K HA 0.026 4.346 4.320 -0.000 0.000 0.209 211 K C 2.533 178.998 176.600 -0.225 0.000 1.048 211 K CA 1.048 57.242 56.287 -0.155 0.000 0.927 211 K CB -0.313 32.104 32.500 -0.138 0.000 0.712 211 K HN 0.344 nan 8.250 nan 0.000 0.441 212 L N 0.716 121.757 121.223 -0.304 0.000 2.083 212 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 212 L C 1.977 178.678 176.870 -0.282 0.000 1.083 212 L CA 0.902 55.528 54.840 -0.356 0.000 0.752 212 L CB -0.118 41.551 42.059 -0.650 0.000 0.899 212 L HN 0.248 nan 8.230 nan 0.000 0.433 213 L N -0.912 120.064 121.223 -0.411 0.000 2.607 213 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 213 L C 0.426 176.980 176.870 -0.525 0.000 1.123 213 L CA -0.166 54.340 54.840 -0.556 0.000 0.890 213 L CB -0.241 41.160 42.059 -1.097 0.000 1.103 213 L HN 0.343 nan 8.230 nan 0.000 0.468 214 N N 0.807 119.305 118.700 -0.336 0.000 2.756 214 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 214 N C -0.696 174.835 175.510 0.034 0.000 1.062 214 N CA 0.537 53.502 53.050 -0.141 0.000 0.696 214 N CB -1.486 36.959 38.487 -0.069 0.000 0.946 214 N HN 0.254 nan 8.380 nan 0.000 0.548 215 F N 0.205 120.129 119.950 -0.043 0.000 2.422 215 F HA 0.420 4.947 4.527 -0.000 0.000 0.333 215 F C 1.220 176.887 175.800 -0.222 0.000 1.095 215 F CA -1.352 56.619 58.000 -0.047 0.000 1.038 215 F CB 0.893 39.999 39.000 0.177 0.000 1.156 215 F HN -0.072 nan 8.300 nan 0.000 0.483 216 N N 1.410 119.939 118.700 -0.284 0.000 2.503 216 N HA 0.339 5.079 4.740 -0.000 0.000 0.267 216 N C -0.656 174.480 175.510 -0.624 0.000 1.214 216 N CA -0.074 52.509 53.050 -0.779 0.000 0.959 216 N CB 1.707 39.045 38.487 -1.915 0.000 1.142 216 N HN 0.690 nan 8.380 nan 0.000 0.455 217 S N -0.354 115.011 115.700 -0.558 0.000 2.547 217 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 217 S C -1.003 173.549 174.600 -0.080 0.000 1.150 217 S CA -0.927 56.956 58.200 -0.529 0.000 0.850 217 S CB 0.853 63.257 63.200 -1.326 0.000 1.118 217 S HN 0.367 nan 8.310 nan 0.000 0.461 218 I N 2.069 122.651 120.570 0.019 0.000 2.389 218 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 218 I C -0.271 175.886 176.117 0.067 0.000 0.999 218 I CA -0.460 60.913 61.300 0.121 0.000 1.129 218 I CB 2.143 40.284 38.000 0.235 0.000 1.288 218 I HN 0.635 nan 8.210 nan 0.000 0.444 219 S N 5.081 120.822 115.700 0.068 0.000 2.462 219 S HA 0.504 4.974 4.470 -0.000 0.000 0.294 219 S C -0.223 174.435 174.600 0.097 0.000 1.144 219 S CA -0.617 57.639 58.200 0.093 0.000 1.088 219 S CB 1.655 64.900 63.200 0.076 0.000 1.009 219 S HN 0.286 nan 8.310 nan 0.000 0.484 220 V N 5.464 125.439 119.914 0.101 0.000 2.394 220 V HA 0.574 4.694 4.120 -0.000 0.000 0.282 220 V C 0.144 176.275 176.094 0.062 0.000 1.031 220 V CA -0.606 61.741 62.300 0.078 0.000 0.881 220 V CB 0.653 32.523 31.823 0.077 0.000 0.982 220 V HN 0.832 nan 8.190 nan 0.000 0.451 221 I N 1.564 122.158 120.570 0.040 0.000 3.042 221 I HA 0.705 4.875 4.170 -0.000 0.000 0.310 221 I C -0.192 175.934 176.117 0.015 0.000 1.117 221 I CA -1.294 60.025 61.300 0.031 0.000 1.003 221 I CB 2.139 40.157 38.000 0.029 0.000 1.228 221 I HN 0.380 nan 8.210 nan 0.000 0.443 222 R N 1.781 122.290 120.500 0.014 0.000 2.594 222 R HA 0.170 4.510 4.340 -0.000 0.000 0.272 222 R C -0.503 175.797 176.300 0.000 0.000 1.074 222 R CA -0.538 55.566 56.100 0.006 0.000 1.105 222 R CB 0.392 30.698 30.300 0.010 0.000 1.008 222 R HN 0.605 nan 8.270 nan 0.000 0.472 223 D N 1.666 122.062 120.400 -0.007 0.000 2.378 223 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 223 D C -0.051 176.247 176.300 -0.003 0.000 1.180 223 D CA 0.440 54.434 54.000 -0.010 0.000 0.895 223 D CB 0.707 41.497 40.800 -0.016 0.000 1.192 223 D HN 0.477 nan 8.370 nan 0.000 0.438 224 R N 0.911 121.410 120.500 -0.003 0.000 2.712 224 R HA 0.278 4.618 4.340 -0.000 0.000 0.272 224 R C -2.472 173.827 176.300 -0.001 0.000 1.032 224 R CA -1.147 54.953 56.100 -0.000 0.000 0.874 224 R CB 0.048 30.349 30.300 0.003 0.000 1.256 224 R HN 0.087 nan 8.270 nan 0.000 0.468 225 P HA -0.169 nan 4.420 nan 0.000 0.215 225 P C 0.279 177.579 177.300 -0.001 0.000 1.157 225 P CA 1.585 64.685 63.100 -0.001 0.000 0.874 225 P CB -0.014 31.686 31.700 -0.000 0.000 0.790 226 N N -0.037 118.663 118.700 0.000 0.000 2.575 226 N HA 0.005 4.745 4.740 -0.000 0.000 0.275 226 N C 1.103 176.614 175.510 0.000 0.000 1.202 226 N CA -0.198 52.852 53.050 0.000 0.000 0.945 226 N CB -0.808 37.679 38.487 0.000 0.000 1.247 226 N HN 0.007 nan 8.380 nan 0.000 0.510 227 L N 0.751 121.974 121.223 -0.001 0.000 2.021 227 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 227 L C 1.234 178.104 176.870 0.001 0.000 1.074 227 L CA 2.055 56.894 54.840 -0.001 0.000 0.760 227 L CB -0.557 41.499 42.059 -0.005 0.000 0.889 227 L HN 0.133 nan 8.230 nan 0.000 0.433 228 D N -0.784 119.616 120.400 0.001 0.000 2.144 228 D HA -0.221 4.419 4.640 -0.000 0.000 0.200 228 D C 2.044 178.345 176.300 0.001 0.000 0.978 228 D CA 1.450 55.452 54.000 0.003 0.000 0.833 228 D CB -0.009 40.794 40.800 0.005 0.000 0.961 228 D HN 0.633 nan 8.370 nan 0.000 0.470 229 E N 0.631 120.831 120.200 0.000 0.000 2.106 229 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 229 E C 2.102 178.701 176.600 -0.002 0.000 0.984 229 E CA 0.584 56.984 56.400 -0.001 0.000 0.806 229 E CB 0.261 29.961 29.700 -0.001 0.000 0.750 229 E HN -0.021 nan 8.360 nan 0.000 0.458 230 V N 0.468 120.382 119.914 -0.000 0.000 2.307 230 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 230 V C 2.434 178.528 176.094 0.000 0.000 1.045 230 V CA 1.310 63.610 62.300 0.001 0.000 1.024 230 V CB -0.285 31.540 31.823 0.004 0.000 0.651 230 V HN 0.201 nan 8.190 nan 0.000 0.449 231 V N 0.562 120.477 119.914 0.001 0.000 2.278 231 V HA -0.361 3.758 4.120 -0.000 0.000 0.251 231 V C 2.720 178.809 176.094 -0.007 0.000 1.062 231 V CA 2.445 64.745 62.300 0.000 0.000 1.038 231 V CB -1.185 30.640 31.823 0.004 0.000 0.646 231 V HN 0.588 nan 8.190 nan 0.000 0.447 232 A N -0.806 122.010 122.820 -0.007 0.000 1.930 232 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 232 A C 2.448 180.022 177.584 -0.015 0.000 1.175 232 A CA 2.120 54.149 52.037 -0.012 0.000 0.627 232 A CB -0.579 18.416 19.000 -0.009 0.000 0.815 232 A HN 0.537 nan 8.150 nan 0.000 0.443 233 S N 0.077 115.770 115.700 -0.012 0.000 2.368 233 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 233 S C 1.813 176.403 174.600 -0.017 0.000 1.029 233 S CA 1.347 59.539 58.200 -0.014 0.000 0.988 233 S CB -0.438 62.755 63.200 -0.011 0.000 0.838 233 S HN 0.521 nan 8.310 nan 0.000 0.462 234 L N 1.121 122.337 121.223 -0.012 0.000 2.083 234 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 234 L C 2.427 179.284 176.870 -0.021 0.000 1.083 234 L CA 1.225 56.059 54.840 -0.010 0.000 0.752 234 L CB -0.524 41.537 42.059 0.003 0.000 0.899 234 L HN 0.271 nan 8.230 nan 0.000 0.433 235 K N -0.014 120.369 120.400 -0.029 0.000 2.057 235 K HA -0.233 4.086 4.320 -0.000 0.000 0.207 235 K C 2.061 178.634 176.600 -0.046 0.000 1.049 235 K CA 1.437 57.697 56.287 -0.045 0.000 0.931 235 K CB -0.067 32.405 32.500 -0.047 0.000 0.714 235 K HN 0.073 nan 8.250 nan 0.000 0.440 236 E N 1.345 121.523 120.200 -0.037 0.000 2.153 236 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 236 E C 1.694 178.268 176.600 -0.043 0.000 0.988 236 E CA 1.088 57.465 56.400 -0.038 0.000 0.811 236 E CB -0.151 29.531 29.700 -0.029 0.000 0.746 236 E HN 0.225 nan 8.360 nan 0.000 0.466 237 L N -1.735 119.466 121.223 -0.038 0.000 2.141 237 L HA 0.067 4.407 4.340 -0.000 0.000 0.209 237 L C 1.704 178.546 176.870 -0.047 0.000 1.094 237 L CA 1.078 55.894 54.840 -0.039 0.000 0.763 237 L CB -0.083 41.959 42.059 -0.029 0.000 0.908 237 L HN 0.474 nan 8.230 nan 0.000 0.437 238 G N -1.586 107.185 108.800 -0.047 0.000 2.870 238 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 238 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 238 G C 0.263 175.123 174.900 -0.066 0.000 0.973 238 G CA -0.200 44.865 45.100 -0.059 0.000 0.807 238 G HN 0.332 nan 8.290 nan 0.000 0.573 239 A N 0.965 123.753 122.820 -0.054 0.000 2.524 239 A HA 0.581 4.901 4.320 -0.000 0.000 0.250 239 A C 1.546 179.058 177.584 -0.119 0.000 1.078 239 A CA 1.486 53.475 52.037 -0.079 0.000 0.761 239 A CB 0.269 19.246 19.000 -0.038 0.000 1.012 239 A HN 0.510 nan 8.150 nan 0.000 0.500 240 T N 1.830 116.282 114.554 -0.170 0.000 2.770 240 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 240 T C 0.693 175.276 174.700 -0.196 0.000 1.039 240 T CA 1.250 63.227 62.100 -0.204 0.000 1.142 240 T CB -0.052 68.628 68.868 -0.314 0.000 0.868 240 T HN 0.740 nan 8.240 nan 0.000 0.435 241 Q N 0.065 119.769 119.800 -0.160 0.000 2.421 241 Q HA 0.639 4.979 4.340 -0.000 0.000 0.280 241 Q C -1.504 174.469 176.000 -0.046 0.000 1.085 241 Q CA -0.543 55.126 55.803 -0.223 0.000 0.807 241 Q CB 3.096 31.463 28.738 -0.618 0.000 1.405 241 Q HN 0.072 nan 8.270 nan 0.000 0.419 242 V N 2.769 122.684 119.914 0.003 0.000 2.577 242 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 242 V C -0.184 175.965 176.094 0.092 0.000 1.042 242 V CA -0.717 61.614 62.300 0.051 0.000 0.872 242 V CB 1.927 33.763 31.823 0.022 0.000 0.998 242 V HN 0.737 nan 8.190 nan 0.000 0.423 243 I N 1.287 121.915 120.570 0.096 0.000 2.892 243 I HA 0.870 5.040 4.170 -0.000 0.000 0.306 243 I C 0.359 176.467 176.117 -0.015 0.000 1.078 243 I CA -0.566 60.755 61.300 0.036 0.000 1.032 243 I CB 2.567 40.613 38.000 0.078 0.000 1.229 243 I HN 0.649 nan 8.210 nan 0.000 0.435 244 T N -0.799 113.706 114.554 -0.082 0.000 2.788 244 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 244 T C 0.790 175.457 174.700 -0.055 0.000 0.984 244 T CA -0.373 61.691 62.100 -0.061 0.000 0.972 244 T CB 1.239 70.060 68.868 -0.078 0.000 1.039 244 T HN 0.691 nan 8.240 nan 0.000 0.530 245 E N 0.557 120.738 120.200 -0.031 0.000 2.150 245 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 245 E C 1.816 178.393 176.600 -0.038 0.000 0.985 245 E CA 1.038 57.425 56.400 -0.021 0.000 0.814 245 E CB -0.269 29.427 29.700 -0.007 0.000 0.752 245 E HN 0.672 nan 8.360 nan 0.000 0.466 246 D N 0.904 121.271 120.400 -0.056 0.000 2.104 246 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 246 D C 1.950 178.191 176.300 -0.098 0.000 0.994 246 D CA 1.067 55.028 54.000 -0.065 0.000 0.830 246 D CB -0.088 40.672 40.800 -0.067 0.000 0.959 246 D HN 0.301 nan 8.370 nan 0.000 0.452 247 Q N 0.333 120.023 119.800 -0.184 0.000 2.124 247 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 247 Q C 1.992 177.929 176.000 -0.105 0.000 0.977 247 Q CA 0.820 56.431 55.803 -0.319 0.000 0.850 247 Q CB -0.086 28.215 28.738 -0.728 0.000 0.901 247 Q HN 0.134 nan 8.270 nan 0.000 0.429 248 N N 1.091 119.760 118.700 -0.051 0.000 2.104 248 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 248 N C 0.971 176.487 175.510 0.011 0.000 1.024 248 N CA 1.597 54.654 53.050 0.013 0.000 0.853 248 N CB -0.193 38.303 38.487 0.014 0.000 1.008 248 N HN 0.279 nan 8.380 nan 0.000 0.424 249 N N -1.029 117.667 118.700 -0.006 0.000 2.459 249 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 249 N C -0.143 175.370 175.510 0.005 0.000 1.046 249 N CA 0.023 53.071 53.050 -0.004 0.000 0.904 249 N CB -0.005 38.475 38.487 -0.010 0.000 0.964 249 N HN 0.036 nan 8.380 nan 0.000 0.444 250 S N 1.038 116.750 115.700 0.019 0.000 2.448 250 S HA 0.075 4.545 4.470 -0.000 0.000 0.279 250 S C 1.097 175.726 174.600 0.048 0.000 1.195 250 S CA -0.537 57.686 58.200 0.039 0.000 1.051 250 S CB 1.115 64.355 63.200 0.066 0.000 0.948 250 S HN 0.166 nan 8.310 nan 0.000 0.493 251 K N 3.841 124.252 120.400 0.018 0.000 2.057 251 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 251 K C 1.439 178.038 176.600 -0.002 0.000 1.049 251 K CA 1.382 57.669 56.287 -0.001 0.000 0.931 251 K CB -0.108 32.385 32.500 -0.011 0.000 0.714 251 K HN 0.640 nan 8.250 nan 0.000 0.440 252 E N -0.012 120.200 120.200 0.019 0.000 2.118 252 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 252 E C 1.750 178.362 176.600 0.019 0.000 0.992 252 E CA 1.144 57.555 56.400 0.018 0.000 0.804 252 E CB -0.217 29.507 29.700 0.041 0.000 0.741 252 E HN 0.370 nan 8.360 nan 0.000 0.458 253 F N 0.792 120.687 119.950 -0.092 0.000 2.512 253 F HA 0.139 4.666 4.527 -0.000 0.000 0.296 253 F C 2.103 177.790 175.800 -0.188 0.000 1.110 253 F CA 0.892 58.816 58.000 -0.127 0.000 1.446 253 F CB -0.140 38.799 39.000 -0.100 0.000 1.092 253 F HN -0.028 nan 8.300 nan 0.000 0.554 254 G N 1.294 110.026 108.800 -0.112 0.000 2.476 254 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 254 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 254 G C -0.627 174.075 174.900 -0.330 0.000 1.164 254 G CA 0.903 45.892 45.100 -0.186 0.000 0.768 254 G HN 0.283 nan 8.290 nan 0.000 0.560 255 P HA -0.028 nan 4.420 nan 0.000 0.219 255 P C 1.939 178.948 177.300 -0.484 0.000 1.146 255 P CA 1.392 64.298 63.100 -0.323 0.000 0.808 255 P CB -0.155 31.404 31.700 -0.235 0.000 0.779 256 T N -0.573 113.549 114.554 -0.721 0.000 2.746 256 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 256 T C 1.712 175.592 174.700 -1.368 0.000 1.039 256 T CA 1.057 62.554 62.100 -1.005 0.000 1.142 256 T CB -0.794 67.254 68.868 -1.366 0.000 0.866 256 T HN 0.092 nan 8.240 nan 0.000 0.444 257 I N 0.724 120.530 120.570 -1.274 0.000 2.226 257 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 257 I C 2.511 178.267 176.117 -0.602 0.000 1.100 257 I CA 1.289 61.960 61.300 -1.049 0.000 1.374 257 I CB -0.315 37.360 38.000 -0.541 0.000 1.057 257 I HN 0.191 nan 8.210 nan 0.000 0.413 258 K N 0.763 120.887 120.400 -0.459 0.000 2.103 258 K HA -0.208 4.111 4.320 -0.000 0.000 0.207 258 K C 1.970 178.414 176.600 -0.261 0.000 1.048 258 K CA 1.502 57.607 56.287 -0.304 0.000 0.930 258 K CB -0.204 32.156 32.500 -0.232 0.000 0.716 258 K HN 0.414 nan 8.250 nan 0.000 0.444 259 E N -0.147 119.864 120.200 -0.316 0.000 2.077 259 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 259 E C 1.923 178.505 176.600 -0.030 0.000 0.989 259 E CA 1.035 57.325 56.400 -0.184 0.000 0.800 259 E CB -0.070 29.502 29.700 -0.213 0.000 0.746 259 E HN 0.387 nan 8.360 nan 0.000 0.452 260 W N 0.729 121.934 121.300 -0.159 0.000 2.335 260 W HA -0.127 4.533 4.660 0.000 0.000 0.311 260 W C 2.119 178.550 176.519 -0.146 0.000 1.213 260 W CA 0.612 57.888 57.345 -0.116 0.000 1.274 260 W CB -1.058 28.274 29.460 -0.214 0.000 1.148 260 W HN 0.105 nan 8.180 nan 0.000 0.498 261 I N 0.147 120.615 120.570 -0.170 0.000 2.202 261 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 261 I C 2.481 178.606 176.117 0.013 0.000 1.091 261 I CA 1.636 62.756 61.300 -0.300 0.000 1.368 261 I CB -0.652 37.045 38.000 -0.505 0.000 1.058 261 I HN -0.130 nan 8.210 nan 0.000 0.410 262 K N 0.776 121.169 120.400 -0.012 0.000 2.057 262 K HA -0.291 4.029 4.320 -0.000 0.000 0.207 262 K C 2.230 178.876 176.600 0.078 0.000 1.049 262 K CA 1.661 57.963 56.287 0.024 0.000 0.931 262 K CB -0.078 32.413 32.500 -0.014 0.000 0.714 262 K HN 0.099 nan 8.250 nan 0.000 0.440 263 Q N 0.660 120.525 119.800 0.108 0.000 2.124 263 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 263 Q C 1.789 177.886 176.000 0.162 0.000 0.977 263 Q CA 2.338 58.219 55.803 0.129 0.000 0.850 263 Q CB -0.300 28.530 28.738 0.153 0.000 0.901 263 Q HN 0.420 nan 8.270 nan 0.000 0.429 264 S N -1.638 114.214 115.700 0.253 0.000 2.474 264 S HA 0.066 4.536 4.470 -0.000 0.000 0.235 264 S C 1.649 176.362 174.600 0.189 0.000 0.997 264 S CA 0.827 59.189 58.200 0.271 0.000 0.949 264 S CB -0.530 62.992 63.200 0.537 0.000 0.766 264 S HN 0.827 nan 8.310 nan 0.000 0.517 265 G N 0.179 109.076 108.800 0.162 0.000 2.184 265 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.264 265 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.264 265 G C 0.405 175.384 174.900 0.132 0.000 0.975 265 G CA 0.210 45.380 45.100 0.117 0.000 0.642 265 G HN 1.156 nan 8.290 nan 0.000 0.536 266 G N -1.084 107.842 108.800 0.209 0.000 2.887 266 G HA2 0.707 4.667 3.960 -0.000 0.000 0.277 266 G HA3 0.707 4.667 3.960 -0.000 0.000 0.277 266 G C -0.661 174.376 174.900 0.228 0.000 1.346 266 G CA -0.333 44.902 45.100 0.225 0.000 1.058 266 G HN 0.375 nan 8.290 nan 0.000 0.535 267 E N -1.210 119.130 120.200 0.233 0.000 2.343 267 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 267 E C -0.750 175.976 176.600 0.210 0.000 0.895 267 E CA -1.002 55.491 56.400 0.155 0.000 0.767 267 E CB 2.412 32.166 29.700 0.091 0.000 1.248 267 E HN 0.568 nan 8.360 nan 0.000 0.440 268 A N 2.286 125.166 122.820 0.100 0.000 2.376 268 A HA 0.166 4.486 4.320 -0.000 0.000 0.298 268 A C 0.352 178.010 177.584 0.124 0.000 1.271 268 A CA 0.037 52.155 52.037 0.135 0.000 0.926 268 A CB -0.042 18.972 19.000 0.023 0.000 1.141 268 A HN 0.572 nan 8.150 nan 0.000 0.539 269 K N 1.123 121.606 120.400 0.138 0.000 2.367 269 K HA 0.245 4.565 4.320 -0.000 0.000 0.195 269 K C -0.615 176.040 176.600 0.091 0.000 1.060 269 K CA 0.161 56.504 56.287 0.094 0.000 1.022 269 K CB 0.452 32.985 32.500 0.056 0.000 0.894 269 K HN 0.521 nan 8.250 nan 0.000 0.540 270 L N 0.419 121.723 121.223 0.135 0.000 2.470 270 L HA 0.510 4.849 4.340 -0.000 0.000 0.268 270 L C -1.903 175.088 176.870 0.201 0.000 0.964 270 L CA -0.673 54.245 54.840 0.130 0.000 0.839 270 L CB 1.834 43.950 42.059 0.095 0.000 1.276 270 L HN -0.036 nan 8.230 nan 0.000 0.403 271 A N 5.877 128.802 122.820 0.175 0.000 2.331 271 A HA 0.829 5.149 4.320 -0.000 0.000 0.320 271 A C -1.365 176.324 177.584 0.174 0.000 1.138 271 A CA -0.513 51.647 52.037 0.205 0.000 0.790 271 A CB 0.877 20.006 19.000 0.215 0.000 1.206 271 A HN 0.680 nan 8.150 nan 0.000 0.470 272 L N 2.533 123.884 121.223 0.214 0.000 2.305 272 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 272 L C -0.270 176.764 176.870 0.273 0.000 1.013 272 L CA -0.698 54.282 54.840 0.234 0.000 0.819 272 L CB 1.533 43.723 42.059 0.218 0.000 1.227 272 L HN 0.791 nan 8.230 nan 0.000 0.417 273 N N 2.392 121.234 118.700 0.236 0.000 2.443 273 N HA 0.344 5.084 4.740 -0.000 0.000 0.269 273 N C 0.017 175.456 175.510 -0.119 0.000 0.985 273 N CA -0.744 52.362 53.050 0.094 0.000 0.921 273 N CB 1.405 39.942 38.487 0.083 0.000 1.195 273 N HN 0.681 nan 8.380 nan 0.000 0.492 274 C N 1.617 120.766 119.300 -0.252 0.000 3.115 274 C HA 0.516 4.976 4.460 -0.000 0.000 0.277 274 C C 0.847 175.699 174.990 -0.230 0.000 1.460 274 C CA -0.414 58.301 59.018 -0.504 0.000 1.789 274 C CB -1.373 25.837 27.740 -0.883 0.000 2.674 274 C HN 0.464 nan 8.230 nan 0.000 0.582 275 V N 1.113 120.958 119.914 -0.115 0.000 2.996 275 V HA 0.626 4.746 4.120 -0.000 0.000 0.235 275 V C 1.732 177.801 176.094 -0.041 0.000 1.205 275 V CA 1.534 63.798 62.300 -0.059 0.000 1.225 275 V CB -0.611 31.201 31.823 -0.019 0.000 0.995 275 V HN 1.058 nan 8.190 nan 0.000 0.484 276 G N -0.312 108.473 108.800 -0.026 0.000 2.741 276 G HA2 0.318 4.278 3.960 -0.000 0.000 0.222 276 G HA3 0.318 4.278 3.960 -0.000 0.000 0.222 276 G C 0.590 175.495 174.900 0.007 0.000 1.364 276 G CA -0.391 44.705 45.100 -0.007 0.000 0.866 276 G HN 1.752 nan 8.290 nan 0.000 0.555 277 G N -0.598 108.211 108.800 0.015 0.000 2.574 277 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.282 277 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.282 277 G C 1.162 176.070 174.900 0.013 0.000 1.257 277 G CA 1.378 46.489 45.100 0.018 0.000 0.956 277 G HN 1.700 nan 8.290 nan 0.000 0.560 278 K N -0.247 120.159 120.400 0.011 0.000 2.113 278 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 278 K C 2.988 179.591 176.600 0.005 0.000 1.047 278 K CA 2.191 58.481 56.287 0.005 0.000 0.928 278 K CB -0.442 32.061 32.500 0.004 0.000 0.716 278 K HN 0.477 nan 8.250 nan 0.000 0.446 279 S N 0.132 115.838 115.700 0.010 0.000 2.370 279 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 279 S C 1.958 176.570 174.600 0.020 0.000 1.033 279 S CA 2.048 60.257 58.200 0.015 0.000 1.011 279 S CB -0.416 62.794 63.200 0.018 0.000 0.852 279 S HN 0.555 nan 8.310 nan 0.000 0.457 280 S N 0.363 116.075 115.700 0.020 0.000 2.368 280 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 280 S C 1.971 176.572 174.600 0.001 0.000 1.030 280 S CA 1.798 60.015 58.200 0.028 0.000 0.999 280 S CB -1.585 61.638 63.200 0.037 0.000 0.844 280 S HN 0.593 nan 8.310 nan 0.000 0.459 281 T N 1.970 116.515 114.554 -0.016 0.000 2.684 281 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 281 T C 2.020 176.684 174.700 -0.061 0.000 1.036 281 T CA 1.611 63.680 62.100 -0.052 0.000 1.148 281 T CB -1.292 67.556 68.868 -0.034 0.000 0.863 281 T HN 0.652 nan 8.240 nan 0.000 0.436 282 G N 1.966 110.750 108.800 -0.027 0.000 2.421 282 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 282 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 282 G C 1.626 176.519 174.900 -0.011 0.000 1.171 282 G CA 0.961 46.051 45.100 -0.017 0.000 0.775 282 G HN 0.684 nan 8.290 nan 0.000 0.543 283 I N -1.011 119.566 120.570 0.013 0.000 2.315 283 I HA 0.135 4.305 4.170 -0.000 0.000 0.248 283 I C 2.757 178.885 176.117 0.018 0.000 1.117 283 I CA 1.389 62.715 61.300 0.042 0.000 1.404 283 I CB -0.343 37.710 38.000 0.088 0.000 1.071 283 I HN 0.134 nan 8.210 nan 0.000 0.419 284 A N 1.799 124.592 122.820 -0.045 0.000 1.933 284 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 284 A C 2.455 179.898 177.584 -0.235 0.000 1.175 284 A CA 1.422 53.346 52.037 -0.188 0.000 0.628 284 A CB -0.687 18.023 19.000 -0.482 0.000 0.814 284 A HN 0.482 nan 8.150 nan 0.000 0.444 285 R N -0.571 119.823 120.500 -0.177 0.000 2.237 285 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 285 R C 1.469 177.714 176.300 -0.091 0.000 1.080 285 R CA 1.228 57.242 56.100 -0.143 0.000 0.995 285 R CB -0.129 30.108 30.300 -0.104 0.000 0.875 285 R HN 0.469 nan 8.270 nan 0.000 0.462 286 K N 0.115 120.479 120.400 -0.059 0.000 2.426 286 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 286 K C 0.321 176.900 176.600 -0.036 0.000 1.028 286 K CA 0.095 56.353 56.287 -0.048 0.000 1.047 286 K CB 0.299 32.787 32.500 -0.021 0.000 0.821 286 K HN 0.045 nan 8.250 nan 0.000 0.513 287 L N 1.603 122.825 121.223 -0.001 0.000 2.436 287 L HA 0.075 4.415 4.340 -0.000 0.000 0.265 287 L C 0.264 177.145 176.870 0.018 0.000 1.168 287 L CA -0.493 54.372 54.840 0.042 0.000 0.815 287 L CB 0.376 42.513 42.059 0.130 0.000 1.109 287 L HN 0.083 nan 8.230 nan 0.000 0.462 288 N N 0.687 119.404 118.700 0.028 0.000 2.317 288 N HA 0.079 4.819 4.740 -0.000 0.000 0.245 288 N C -0.246 175.298 175.510 0.058 0.000 1.294 288 N CA -0.449 52.617 53.050 0.026 0.000 0.924 288 N CB 0.215 38.717 38.487 0.026 0.000 1.186 288 N HN 0.491 nan 8.380 nan 0.000 0.495 289 N N 1.966 120.697 118.700 0.052 0.000 2.345 289 N HA -0.070 4.670 4.740 -0.000 0.000 0.243 289 N C -0.225 175.328 175.510 0.072 0.000 1.246 289 N CA 0.609 53.701 53.050 0.069 0.000 0.863 289 N CB -0.096 38.426 38.487 0.058 0.000 1.096 289 N HN 0.510 nan 8.380 nan 0.000 0.446 290 N N -2.132 116.616 118.700 0.080 0.000 2.818 290 N HA -0.125 4.615 4.740 -0.000 0.000 0.250 290 N C 0.269 175.806 175.510 0.045 0.000 1.108 290 N CA 1.061 54.144 53.050 0.055 0.000 0.745 290 N CB -1.719 36.793 38.487 0.041 0.000 1.104 290 N HN 0.703 nan 8.380 nan 0.000 0.557 291 G N 0.228 109.081 108.800 0.090 0.000 2.503 291 G HA2 0.488 4.448 3.960 -0.000 0.000 0.257 291 G HA3 0.488 4.448 3.960 -0.000 0.000 0.257 291 G C -0.110 174.736 174.900 -0.089 0.000 1.214 291 G CA -0.345 44.811 45.100 0.094 0.000 0.839 291 G HN 0.213 nan 8.290 nan 0.000 0.559 292 L N 2.008 123.176 121.223 -0.091 0.000 2.381 292 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 292 L C -0.250 176.542 176.870 -0.131 0.000 0.988 292 L CA -0.862 53.848 54.840 -0.217 0.000 0.824 292 L CB 1.937 43.934 42.059 -0.104 0.000 1.263 292 L HN 0.595 nan 8.230 nan 0.000 0.410 293 M N 5.672 125.133 119.600 -0.232 0.000 2.336 293 M HA 0.533 5.013 4.480 -0.000 0.000 0.342 293 M C -1.839 174.441 176.300 -0.034 0.000 1.128 293 M CA -0.559 54.740 55.300 -0.001 0.000 1.016 293 M CB 1.261 33.989 32.600 0.212 0.000 1.665 293 M HN 0.632 nan 8.290 nan 0.000 0.445 294 L N 4.233 125.463 121.223 0.011 0.000 2.319 294 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 294 L C -0.510 176.444 176.870 0.140 0.000 1.005 294 L CA -0.530 54.317 54.840 0.012 0.000 0.828 294 L CB 2.009 44.004 42.059 -0.107 0.000 1.227 294 L HN 0.698 nan 8.230 nan 0.000 0.415 295 T N 2.317 116.957 114.554 0.142 0.000 2.749 295 T HA 0.251 4.601 4.350 -0.000 0.000 0.287 295 T C 0.230 175.070 174.700 0.233 0.000 0.970 295 T CA -0.044 62.142 62.100 0.144 0.000 0.980 295 T CB 0.501 69.411 68.868 0.071 0.000 0.924 295 T HN 0.557 nan 8.240 nan 0.000 0.456 296 Y N 1.381 121.747 120.300 0.111 0.000 2.527 296 Y HA 0.697 5.247 4.550 -0.000 0.000 0.247 296 Y C 0.470 176.445 175.900 0.125 0.000 1.138 296 Y CA -0.630 57.582 58.100 0.187 0.000 1.228 296 Y CB 0.521 39.138 38.460 0.261 0.000 1.252 296 Y HN 0.697 nan 8.280 nan 0.000 0.531 297 G N -0.557 108.071 108.800 -0.288 0.000 2.600 297 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 297 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 297 G C -1.335 173.434 174.900 -0.219 0.000 1.408 297 G CA -0.665 44.278 45.100 -0.263 0.000 0.782 297 G HN 0.612 nan 8.290 nan 0.000 0.482 298 G N 0.002 108.695 108.800 -0.179 0.000 2.267 298 G HA2 0.505 4.465 3.960 -0.000 0.000 0.285 298 G HA3 0.505 4.465 3.960 -0.000 0.000 0.285 298 G C -0.292 174.528 174.900 -0.134 0.000 1.323 298 G CA -0.639 44.368 45.100 -0.154 0.000 1.306 298 G HN 0.529 nan 8.290 nan 0.000 0.617 299 M N 1.235 120.791 119.600 -0.074 0.000 2.233 299 M HA 0.303 4.783 4.480 -0.000 0.000 0.350 299 M C 1.334 177.651 176.300 0.029 0.000 1.176 299 M CA 0.164 55.452 55.300 -0.019 0.000 1.150 299 M CB 1.180 33.779 32.600 -0.002 0.000 1.530 299 M HN 0.571 nan 8.290 nan 0.000 0.459 300 S N 1.594 117.356 115.700 0.103 0.000 3.380 300 S HA -0.189 4.281 4.470 -0.000 0.000 0.300 300 S C 0.184 174.965 174.600 0.301 0.000 1.255 300 S CA 0.662 58.970 58.200 0.179 0.000 0.963 300 S CB -1.322 61.937 63.200 0.097 0.000 1.106 300 S HN 0.771 nan 8.310 nan 0.000 0.629 301 F N -0.742 119.203 119.950 -0.007 0.000 3.100 301 F HA -0.228 4.299 4.527 -0.000 0.000 0.284 301 F C 0.818 176.613 175.800 -0.009 0.000 0.875 301 F CA 1.109 59.103 58.000 -0.010 0.000 1.039 301 F CB -1.083 37.911 39.000 -0.010 0.000 1.111 301 F HN 0.337 nan 8.300 nan 0.000 0.575 302 Q N 1.577 121.437 119.800 0.099 0.000 2.288 302 Q HA 0.278 4.618 4.340 -0.000 0.000 0.258 302 Q C -1.765 174.253 176.000 0.030 0.000 0.957 302 Q CA -1.493 54.348 55.803 0.063 0.000 0.919 302 Q CB 0.923 29.688 28.738 0.044 0.000 1.185 302 Q HN 0.048 nan 8.270 nan 0.000 0.408 303 P HA 0.056 nan 4.420 nan 0.000 0.272 303 P C -0.356 176.959 177.300 0.026 0.000 1.230 303 P CA -0.349 62.765 63.100 0.024 0.000 0.788 303 P CB 0.616 32.336 31.700 0.033 0.000 0.949 304 V N 2.152 122.084 119.914 0.030 0.000 2.493 304 V HA 0.081 4.201 4.120 -0.000 0.000 0.292 304 V C 0.713 176.849 176.094 0.070 0.000 1.016 304 V CA 0.855 63.187 62.300 0.054 0.000 1.097 304 V CB -0.532 31.337 31.823 0.076 0.000 0.947 304 V HN 0.579 nan 8.190 nan 0.000 0.479 305 T N 6.959 121.548 114.554 0.060 0.000 2.864 305 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 305 T C -0.513 174.211 174.700 0.039 0.000 1.011 305 T CA -0.282 61.850 62.100 0.054 0.000 0.975 305 T CB 0.630 69.517 68.868 0.032 0.000 0.962 305 T HN 0.321 nan 8.240 nan 0.000 0.448 306 I N 4.412 125.028 120.570 0.075 0.000 2.498 306 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 306 I C -2.361 173.772 176.117 0.027 0.000 1.032 306 I CA -3.041 58.254 61.300 -0.009 0.000 1.073 306 I CB 1.583 39.594 38.000 0.020 0.000 1.251 306 I HN 0.317 nan 8.210 nan 0.000 0.426 307 P HA 0.168 nan 4.420 nan 0.000 0.268 307 P C 1.004 178.342 177.300 0.063 0.000 1.204 307 P CA 0.060 63.154 63.100 -0.008 0.000 0.768 307 P CB 0.616 32.285 31.700 -0.053 0.000 0.842 308 T N 0.975 115.601 114.554 0.119 0.000 2.699 308 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 308 T C 1.842 176.608 174.700 0.110 0.000 1.036 308 T CA 2.194 64.390 62.100 0.160 0.000 1.147 308 T CB -0.674 68.237 68.868 0.071 0.000 0.862 308 T HN 0.653 nan 8.240 nan 0.000 0.446 309 S N 2.003 117.753 115.700 0.082 0.000 2.383 309 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 309 S C 2.073 176.728 174.600 0.091 0.000 1.030 309 S CA 1.017 59.300 58.200 0.139 0.000 1.002 309 S CB -0.895 62.442 63.200 0.228 0.000 0.829 309 S HN 0.496 nan 8.310 nan 0.000 0.467 310 L N -0.738 120.474 121.223 -0.019 0.000 2.056 310 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 310 L C 2.663 179.524 176.870 -0.015 0.000 1.078 310 L CA 1.698 56.471 54.840 -0.111 0.000 0.749 310 L CB -0.878 40.909 42.059 -0.453 0.000 0.901 310 L HN 0.280 nan 8.230 nan 0.000 0.433 311 Y N 0.190 120.529 120.300 0.064 0.000 2.145 311 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 311 Y C 2.537 178.422 175.900 -0.026 0.000 1.145 311 Y CA 1.362 59.516 58.100 0.091 0.000 1.148 311 Y CB -0.143 38.352 38.460 0.058 0.000 0.981 311 Y HN 0.043 nan 8.280 nan 0.000 0.507 312 I N -1.728 118.833 120.570 -0.014 0.000 2.235 312 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 312 I C 1.396 177.325 176.117 -0.313 0.000 1.085 312 I CA 1.441 62.550 61.300 -0.318 0.000 1.378 312 I CB -0.321 37.241 38.000 -0.730 0.000 1.076 312 I HN 0.123 nan 8.210 nan 0.000 0.415 313 F N 0.345 120.338 119.950 0.072 0.000 2.746 313 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 313 F C 1.584 177.409 175.800 0.041 0.000 1.113 313 F CA 0.095 58.122 58.000 0.045 0.000 1.367 313 F CB 0.307 39.322 39.000 0.025 0.000 1.111 313 F HN -0.154 nan 8.300 nan 0.000 0.590 314 K N 0.064 120.573 120.400 0.182 0.000 2.506 314 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 314 K C -0.140 176.539 176.600 0.133 0.000 1.045 314 K CA -0.164 56.205 56.287 0.137 0.000 1.074 314 K CB 0.037 32.597 32.500 0.099 0.000 0.842 314 K HN -0.032 nan 8.250 nan 0.000 0.514 315 N N 1.583 120.359 118.700 0.127 0.000 2.707 315 N HA -0.247 4.493 4.740 -0.000 0.000 0.253 315 N C -0.854 174.732 175.510 0.126 0.000 0.998 315 N CA 0.178 53.295 53.050 0.112 0.000 0.751 315 N CB -1.595 36.940 38.487 0.079 0.000 0.920 315 N HN 0.280 nan 8.380 nan 0.000 0.539 316 F N 0.424 120.362 119.950 -0.020 0.000 2.399 316 F HA 0.492 5.019 4.527 -0.000 0.000 0.342 316 F C 0.559 176.347 175.800 -0.019 0.000 1.106 316 F CA 0.098 58.041 58.000 -0.094 0.000 1.196 316 F CB 0.933 39.760 39.000 -0.288 0.000 1.163 316 F HN 0.062 nan 8.300 nan 0.000 0.547 317 T N 4.235 118.311 114.554 -0.797 0.000 2.876 317 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 317 T C -1.189 173.002 174.700 -0.849 0.000 1.014 317 T CA -0.718 61.072 62.100 -0.517 0.000 0.986 317 T CB 1.490 70.222 68.868 -0.227 0.000 1.021 317 T HN 0.561 nan 8.240 nan 0.000 0.458 318 S N 1.277 116.795 115.700 -0.303 0.000 2.561 318 S HA 0.835 5.305 4.470 -0.000 0.000 0.303 318 S C -0.740 173.851 174.600 -0.014 0.000 1.110 318 S CA -0.395 57.735 58.200 -0.118 0.000 1.034 318 S CB 0.545 63.880 63.200 0.225 0.000 1.010 318 S HN 1.011 nan 8.310 nan 0.000 0.482 319 A N 3.331 126.137 122.820 -0.024 0.000 2.552 319 A HA 0.974 5.294 4.320 -0.000 0.000 0.288 319 A C 0.018 177.617 177.584 0.024 0.000 1.193 319 A CA -0.465 51.573 52.037 0.001 0.000 0.713 319 A CB 0.866 19.854 19.000 -0.020 0.000 1.305 319 A HN 1.076 nan 8.150 nan 0.000 0.424 320 G N -1.391 107.435 108.800 0.044 0.000 2.489 320 G HA2 0.642 4.602 3.960 -0.000 0.000 0.327 320 G HA3 0.642 4.602 3.960 -0.000 0.000 0.327 320 G C -1.569 173.423 174.900 0.154 0.000 1.189 320 G CA -0.470 44.684 45.100 0.090 0.000 0.962 320 G HN 1.087 nan 8.290 nan 0.000 0.486 321 F N 0.351 120.349 119.950 0.081 0.000 2.573 321 F HA 0.651 5.178 4.527 -0.000 0.000 0.316 321 F C -2.099 173.880 175.800 0.299 0.000 1.148 321 F CA -1.278 56.804 58.000 0.137 0.000 0.940 321 F CB 2.048 41.084 39.000 0.061 0.000 1.214 321 F HN 0.469 nan 8.300 nan 0.000 0.448 322 W N 7.709 128.626 121.300 -0.639 0.000 2.728 322 W HA 0.370 5.030 4.660 0.000 0.000 0.324 322 W C -0.450 175.720 176.519 -0.581 0.000 1.012 322 W CA -1.260 55.852 57.345 -0.388 0.000 1.279 322 W CB 1.278 30.637 29.460 -0.168 0.000 1.289 322 W HN 0.457 nan 8.180 nan 0.000 0.418 323 V N 4.778 124.485 119.914 -0.345 0.000 2.407 323 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 323 V C 1.824 177.699 176.094 -0.365 0.000 1.055 323 V CA 3.207 65.322 62.300 -0.309 0.000 1.049 323 V CB -0.308 31.584 31.823 0.115 0.000 0.662 323 V HN 0.685 nan 8.190 nan 0.000 0.455 324 T N -0.013 114.201 114.554 -0.568 0.000 2.699 324 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 324 T C 1.785 176.030 174.700 -0.758 0.000 1.036 324 T CA 2.196 63.869 62.100 -0.711 0.000 1.147 324 T CB -0.203 68.057 68.868 -1.014 0.000 0.862 324 T HN 0.639 nan 8.240 nan 0.000 0.446 325 E N 0.504 120.129 120.200 -0.959 0.000 2.086 325 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 325 E C 1.964 178.384 176.600 -0.301 0.000 0.975 325 E CA 0.384 56.447 56.400 -0.561 0.000 0.813 325 E CB -0.520 28.976 29.700 -0.340 0.000 0.768 325 E HN 0.309 nan 8.360 nan 0.000 0.457 326 L N 0.200 121.249 121.223 -0.290 0.000 2.042 326 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 326 L C 1.751 178.527 176.870 -0.157 0.000 1.076 326 L CA 1.683 56.413 54.840 -0.184 0.000 0.749 326 L CB -0.164 41.770 42.059 -0.209 0.000 0.893 326 L HN 0.256 nan 8.230 nan 0.000 0.432 327 L N -1.419 119.698 121.223 -0.178 0.000 2.607 327 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 327 L C 2.214 179.020 176.870 -0.107 0.000 1.123 327 L CA -0.011 54.756 54.840 -0.121 0.000 0.890 327 L CB -0.418 41.584 42.059 -0.095 0.000 1.103 327 L HN 0.229 nan 8.230 nan 0.000 0.468 328 K N 1.075 121.383 120.400 -0.153 0.000 2.034 328 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 328 K C 0.602 177.143 176.600 -0.098 0.000 1.051 328 K CA 1.655 57.855 56.287 -0.146 0.000 0.931 328 K CB 0.090 32.477 32.500 -0.187 0.000 0.715 328 K HN 0.233 nan 8.250 nan 0.000 0.446 329 N N 0.423 119.074 118.700 -0.082 0.000 2.467 329 N HA 0.047 4.787 4.740 -0.000 0.000 0.278 329 N C -1.056 174.431 175.510 -0.039 0.000 1.306 329 N CA 0.013 53.030 53.050 -0.055 0.000 0.905 329 N CB 0.775 39.231 38.487 -0.052 0.000 1.236 329 N HN 0.062 nan 8.380 nan 0.000 0.509 330 N N 0.693 119.370 118.700 -0.040 0.000 2.673 330 N HA 0.032 4.772 4.740 -0.000 0.000 0.265 330 N C 0.889 176.378 175.510 -0.035 0.000 1.709 330 N CA -0.028 53.001 53.050 -0.036 0.000 0.792 330 N CB 0.556 39.014 38.487 -0.048 0.000 1.286 330 N HN 0.185 nan 8.380 nan 0.000 0.506 331 K N -0.374 120.012 120.400 -0.023 0.000 2.103 331 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 331 K C 1.236 177.816 176.600 -0.034 0.000 1.048 331 K CA 1.198 57.471 56.287 -0.023 0.000 0.930 331 K CB 0.164 32.656 32.500 -0.014 0.000 0.716 331 K HN 0.339 nan 8.250 nan 0.000 0.444 332 E N 0.797 120.979 120.200 -0.030 0.000 2.072 332 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 332 E C 2.084 178.661 176.600 -0.039 0.000 0.985 332 E CA 0.765 57.147 56.400 -0.031 0.000 0.801 332 E CB -0.012 29.676 29.700 -0.021 0.000 0.750 332 E HN 0.295 nan 8.360 nan 0.000 0.452 333 L N 1.584 122.783 121.223 -0.041 0.000 2.093 333 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 333 L C 2.242 179.071 176.870 -0.068 0.000 1.085 333 L CA 1.825 56.633 54.840 -0.055 0.000 0.755 333 L CB -0.481 41.527 42.059 -0.085 0.000 0.904 333 L HN 0.011 nan 8.230 nan 0.000 0.435 334 K N -1.306 119.055 120.400 -0.064 0.000 2.026 334 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 334 K C 1.912 178.467 176.600 -0.075 0.000 1.048 334 K CA 1.994 58.243 56.287 -0.063 0.000 0.929 334 K CB -0.238 32.231 32.500 -0.051 0.000 0.713 334 K HN 0.366 nan 8.250 nan 0.000 0.439 335 T N 0.270 114.783 114.554 -0.069 0.000 2.652 335 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 335 T C 1.942 176.581 174.700 -0.102 0.000 1.039 335 T CA 1.858 63.914 62.100 -0.075 0.000 1.153 335 T CB -0.417 68.416 68.868 -0.059 0.000 0.863 335 T HN 0.365 nan 8.240 nan 0.000 0.428 336 S N 0.197 115.837 115.700 -0.101 0.000 2.383 336 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 336 S C 2.129 176.597 174.600 -0.219 0.000 1.030 336 S CA 2.007 60.129 58.200 -0.129 0.000 1.002 336 S CB -0.688 62.461 63.200 -0.084 0.000 0.829 336 S HN 0.565 nan 8.310 nan 0.000 0.467 337 T N 2.323 116.749 114.554 -0.214 0.000 2.809 337 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 337 T C 1.694 176.182 174.700 -0.354 0.000 1.039 337 T CA 1.177 63.069 62.100 -0.345 0.000 1.141 337 T CB -0.524 68.235 68.868 -0.180 0.000 0.869 337 T HN 0.307 nan 8.240 nan 0.000 0.437 338 L N 2.137 123.236 121.223 -0.208 0.000 2.042 338 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 338 L C 1.917 178.678 176.870 -0.183 0.000 1.076 338 L CA 1.664 56.409 54.840 -0.157 0.000 0.749 338 L CB -0.807 41.201 42.059 -0.086 0.000 0.893 338 L HN 0.095 nan 8.230 nan 0.000 0.432 339 N N -0.678 117.903 118.700 -0.198 0.000 2.166 339 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 339 N C 1.828 177.155 175.510 -0.305 0.000 1.019 339 N CA 1.241 54.175 53.050 -0.194 0.000 0.856 339 N CB -0.259 38.130 38.487 -0.162 0.000 0.993 339 N HN 0.451 nan 8.380 nan 0.000 0.426 340 Q N 0.621 120.133 119.800 -0.480 0.000 2.079 340 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 340 Q C 1.756 177.264 176.000 -0.820 0.000 0.974 340 Q CA 0.986 56.312 55.803 -0.796 0.000 0.840 340 Q CB -0.161 27.920 28.738 -1.096 0.000 0.898 340 Q HN 0.214 nan 8.270 nan 0.000 0.430 341 I N 0.252 120.496 120.570 -0.545 0.000 2.179 341 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 341 I C 2.256 178.307 176.117 -0.111 0.000 1.088 341 I CA 1.168 62.293 61.300 -0.291 0.000 1.357 341 I CB -1.116 36.756 38.000 -0.213 0.000 1.051 341 I HN 0.278 nan 8.210 nan 0.000 0.409 342 I N 1.136 121.680 120.570 -0.044 0.000 2.163 342 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 342 I C 2.745 178.909 176.117 0.077 0.000 1.085 342 I CA 1.591 62.947 61.300 0.093 0.000 1.347 342 I CB -0.437 37.585 38.000 0.036 0.000 1.044 342 I HN 0.142 nan 8.210 nan 0.000 0.408 343 A N 0.055 122.843 122.820 -0.054 0.000 1.933 343 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 343 A C 2.065 179.714 177.584 0.108 0.000 1.175 343 A CA 1.347 53.365 52.037 -0.031 0.000 0.628 343 A CB -0.858 18.047 19.000 -0.158 0.000 0.814 343 A HN 0.531 nan 8.150 nan 0.000 0.444 344 W N -1.016 120.248 121.300 -0.059 0.000 2.381 344 W HA -0.058 4.602 4.660 -0.000 0.000 0.301 344 W C 2.182 178.684 176.519 -0.029 0.000 1.205 344 W CA 0.627 57.923 57.345 -0.082 0.000 1.285 344 W CB -1.390 27.971 29.460 -0.165 0.000 1.133 344 W HN 0.557 nan 8.180 nan 0.000 0.521 345 Y N 0.621 121.064 120.300 0.239 0.000 2.128 345 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 345 Y C 2.490 178.456 175.900 0.110 0.000 1.154 345 Y CA 1.707 59.900 58.100 0.154 0.000 1.149 345 Y CB -0.505 38.032 38.460 0.130 0.000 0.976 345 Y HN -0.016 nan 8.280 nan 0.000 0.505 346 E N 0.100 120.454 120.200 0.256 0.000 2.085 346 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 346 E C 1.725 178.398 176.600 0.122 0.000 0.994 346 E CA 1.549 58.035 56.400 0.144 0.000 0.801 346 E CB -0.163 29.592 29.700 0.091 0.000 0.743 346 E HN 0.571 nan 8.360 nan 0.000 0.453 347 E N -0.727 119.558 120.200 0.143 0.000 2.482 347 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 347 E C 0.855 177.515 176.600 0.100 0.000 1.047 347 E CA 0.331 56.801 56.400 0.117 0.000 0.869 347 E CB 0.306 30.095 29.700 0.149 0.000 0.836 347 E HN 0.373 nan 8.360 nan 0.000 0.520 348 G N 1.588 110.463 108.800 0.125 0.000 2.176 348 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.252 348 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.252 348 G C 0.707 175.639 174.900 0.055 0.000 1.024 348 G CA 0.696 45.857 45.100 0.102 0.000 0.755 348 G HN 0.258 nan 8.290 nan 0.000 0.507 349 K N -1.543 118.877 120.400 0.033 0.000 2.352 349 K HA 0.398 4.718 4.320 -0.000 0.000 0.194 349 K C 0.574 177.067 176.600 -0.178 0.000 1.038 349 K CA 0.134 56.355 56.287 -0.110 0.000 1.023 349 K CB 0.531 32.900 32.500 -0.219 0.000 0.840 349 K HN 0.334 nan 8.250 nan 0.000 0.519 350 L N 0.019 121.201 121.223 -0.069 0.000 2.381 350 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 350 L C -0.987 175.958 176.870 0.126 0.000 0.997 350 L CA -0.225 54.572 54.840 -0.073 0.000 0.818 350 L CB 2.415 44.344 42.059 -0.217 0.000 1.310 350 L HN -0.249 nan 8.230 nan 0.000 0.416 351 T N 1.965 116.627 114.554 0.181 0.000 2.900 351 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 351 T C -1.494 173.391 174.700 0.307 0.000 1.044 351 T CA -0.710 61.562 62.100 0.288 0.000 0.995 351 T CB 0.810 69.759 68.868 0.135 0.000 1.072 351 T HN 0.758 nan 8.240 nan 0.000 0.473 352 D N 2.541 123.159 120.400 0.363 0.000 2.283 352 D HA 0.501 5.141 4.640 -0.000 0.000 0.248 352 D C 0.190 176.523 176.300 0.055 0.000 1.072 352 D CA -0.603 53.540 54.000 0.239 0.000 0.929 352 D CB 1.260 42.239 40.800 0.299 0.000 1.182 352 D HN 0.655 nan 8.370 nan 0.000 0.433 353 A N 1.589 124.389 122.820 -0.033 0.000 2.462 353 A HA 0.107 4.427 4.320 -0.000 0.000 0.243 353 A C 0.592 178.188 177.584 0.019 0.000 1.076 353 A CA -0.431 51.593 52.037 -0.021 0.000 0.773 353 A CB 0.057 19.029 19.000 -0.046 0.000 1.010 353 A HN 0.598 nan 8.150 nan 0.000 0.493 354 K N 2.588 122.995 120.400 0.012 0.000 2.382 354 K HA 0.147 4.467 4.320 -0.000 0.000 0.286 354 K C -0.127 176.478 176.600 0.009 0.000 1.062 354 K CA 0.074 56.368 56.287 0.012 0.000 1.000 354 K CB 0.081 32.583 32.500 0.004 0.000 0.954 354 K HN 0.687 nan 8.250 nan 0.000 0.470 355 S N 3.768 119.474 115.700 0.010 0.000 2.585 355 S HA 0.205 4.675 4.470 -0.000 0.000 0.273 355 S C 0.304 174.893 174.600 -0.019 0.000 1.339 355 S CA -0.549 57.651 58.200 0.000 0.000 1.028 355 S CB 0.490 63.690 63.200 0.000 0.000 0.906 355 S HN 0.476 nan 8.310 nan 0.000 0.528 356 I N 2.627 123.178 120.570 -0.031 0.000 2.352 356 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 356 I C 0.364 176.435 176.117 -0.076 0.000 1.036 356 I CA 0.129 61.400 61.300 -0.048 0.000 1.336 356 I CB 0.622 38.593 38.000 -0.049 0.000 1.407 356 I HN 0.545 nan 8.210 nan 0.000 0.497 357 E N 4.827 124.978 120.200 -0.082 0.000 2.166 357 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 357 E C -0.894 175.625 176.600 -0.134 0.000 0.941 357 E CA -0.605 55.729 56.400 -0.109 0.000 0.784 357 E CB 1.779 31.428 29.700 -0.086 0.000 1.115 357 E HN 0.434 nan 8.360 nan 0.000 0.399 358 T N 3.147 117.586 114.554 -0.191 0.000 2.791 358 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 358 T C -0.476 174.077 174.700 -0.244 0.000 0.999 358 T CA -0.572 61.403 62.100 -0.208 0.000 0.952 358 T CB 0.567 69.284 68.868 -0.252 0.000 0.938 358 T HN 0.260 nan 8.240 nan 0.000 0.444 359 L N 4.200 125.309 121.223 -0.190 0.000 2.292 359 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 359 L C -0.778 175.987 176.870 -0.176 0.000 1.065 359 L CA -0.830 53.895 54.840 -0.192 0.000 0.806 359 L CB 0.510 42.490 42.059 -0.132 0.000 1.175 359 L HN 0.652 nan 8.230 nan 0.000 0.431 360 Y N 4.447 124.531 120.300 -0.359 0.000 2.404 360 Y HA 0.209 4.758 4.550 -0.000 0.000 0.344 360 Y C 0.456 176.278 175.900 -0.128 0.000 0.995 360 Y CA -0.713 57.221 58.100 -0.276 0.000 1.201 360 Y CB 0.630 38.850 38.460 -0.400 0.000 1.151 360 Y HN 0.760 nan 8.280 nan 0.000 0.517 361 D N 2.588 122.623 120.400 -0.608 0.000 2.469 361 D HA 0.187 4.827 4.640 -0.000 0.000 0.213 361 D C 1.449 177.381 176.300 -0.613 0.000 1.135 361 D CA 0.418 54.127 54.000 -0.484 0.000 0.834 361 D CB 0.146 40.801 40.800 -0.241 0.000 1.009 361 D HN 0.835 nan 8.370 nan 0.000 0.507 362 G N 0.389 108.516 108.800 -1.121 0.000 2.175 362 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 362 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 362 G C 1.133 175.904 174.900 -0.216 0.000 0.982 362 G CA 0.880 45.632 45.100 -0.579 0.000 0.641 362 G HN 0.603 nan 8.290 nan 0.000 0.527 363 T N -2.619 111.811 114.554 -0.207 0.000 3.051 363 T HA 0.391 4.741 4.350 -0.000 0.000 0.255 363 T C 0.836 175.516 174.700 -0.034 0.000 1.085 363 T CA 1.338 63.386 62.100 -0.088 0.000 1.109 363 T CB 0.587 69.402 68.868 -0.088 0.000 0.921 363 T HN 0.549 nan 8.240 nan 0.000 0.488 364 K N 1.979 122.367 120.400 -0.020 0.000 2.345 364 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 364 K C -3.162 173.515 176.600 0.128 0.000 0.934 364 K CA -2.605 53.696 56.287 0.025 0.000 0.801 364 K CB 1.747 34.238 32.500 -0.015 0.000 1.137 364 K HN -0.094 nan 8.250 nan 0.000 0.424 365 P HA -0.079 nan 4.420 nan 0.000 0.265 365 P C 0.476 177.848 177.300 0.120 0.000 1.193 365 P CA -0.207 62.995 63.100 0.170 0.000 0.765 365 P CB 0.522 32.305 31.700 0.138 0.000 0.823 366 L N 4.576 125.899 121.223 0.166 0.000 2.043 366 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 366 L C 2.374 179.323 176.870 0.130 0.000 1.075 366 L CA 1.925 56.762 54.840 -0.005 0.000 0.752 366 L CB -1.204 40.706 42.059 -0.249 0.000 0.891 366 L HN 0.567 nan 8.230 nan 0.000 0.432 367 H N -1.237 117.906 119.070 0.123 0.000 2.421 367 H HA -0.130 4.425 4.556 -0.000 0.000 0.298 367 H C 1.697 177.106 175.328 0.135 0.000 1.087 367 H CA 1.621 57.762 56.048 0.155 0.000 1.330 367 H CB -0.409 29.421 29.762 0.112 0.000 1.388 367 H HN 0.553 nan 8.280 nan 0.000 0.526 368 E N 0.381 120.267 120.200 -0.524 0.000 2.150 368 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 368 E C 2.288 178.789 176.600 -0.165 0.000 0.985 368 E CA 0.687 56.876 56.400 -0.351 0.000 0.814 368 E CB 0.126 29.615 29.700 -0.352 0.000 0.752 368 E HN 0.254 nan 8.360 nan 0.000 0.466 369 L N -0.227 120.898 121.223 -0.164 0.000 2.046 369 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 369 L C 1.977 178.633 176.870 -0.358 0.000 1.077 369 L CA 1.702 56.385 54.840 -0.261 0.000 0.747 369 L CB -0.647 41.205 42.059 -0.344 0.000 0.896 369 L HN 0.187 nan 8.230 nan 0.000 0.432 370 Y N -0.834 119.318 120.300 -0.245 0.000 2.263 370 Y HA -0.176 4.374 4.550 -0.000 0.000 0.292 370 Y C 2.663 178.444 175.900 -0.197 0.000 1.130 370 Y CA 0.951 58.829 58.100 -0.371 0.000 1.179 370 Y CB -0.218 37.926 38.460 -0.526 0.000 0.998 370 Y HN 0.227 nan 8.280 nan 0.000 0.532 371 Q N 0.066 119.903 119.800 0.060 0.000 2.084 371 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 371 Q C 1.524 177.525 176.000 0.003 0.000 0.978 371 Q CA 1.645 57.487 55.803 0.066 0.000 0.844 371 Q CB -0.154 28.633 28.738 0.082 0.000 0.898 371 Q HN 0.465 nan 8.270 nan 0.000 0.426 372 D N -0.174 120.193 120.400 -0.054 0.000 2.097 372 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 372 D C 1.873 178.129 176.300 -0.074 0.000 0.989 372 D CA 1.451 55.411 54.000 -0.066 0.000 0.827 372 D CB -0.602 40.140 40.800 -0.096 0.000 0.966 372 D HN 0.380 nan 8.370 nan 0.000 0.456 373 G N 0.650 109.374 108.800 -0.126 0.000 2.440 373 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 373 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 373 G C 1.877 176.749 174.900 -0.046 0.000 1.154 373 G CA 0.819 45.843 45.100 -0.127 0.000 0.767 373 G HN 0.237 nan 8.290 nan 0.000 0.552 374 V N 1.502 121.413 119.914 -0.005 0.000 2.295 374 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 374 V C 3.333 179.451 176.094 0.041 0.000 1.049 374 V CA 2.105 64.439 62.300 0.057 0.000 1.024 374 V CB -0.852 31.037 31.823 0.111 0.000 0.648 374 V HN 0.472 nan 8.190 nan 0.000 0.447 375 A N 0.132 122.967 122.820 0.025 0.000 1.972 375 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 375 A C 1.695 179.285 177.584 0.010 0.000 1.169 375 A CA 1.729 53.778 52.037 0.020 0.000 0.635 375 A CB -0.459 18.549 19.000 0.013 0.000 0.810 375 A HN 0.605 nan 8.150 nan 0.000 0.446 376 N N 0.064 118.762 118.700 -0.004 0.000 2.295 376 N HA 0.015 4.755 4.740 -0.000 0.000 0.221 376 N C 1.405 176.914 175.510 -0.002 0.000 1.129 376 N CA 0.778 53.823 53.050 -0.009 0.000 0.836 376 N CB 0.145 38.614 38.487 -0.029 0.000 1.040 376 N HN 0.605 nan 8.380 nan 0.000 0.494 377 S N 0.443 116.152 115.700 0.014 0.000 2.387 377 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 377 S C 1.733 176.348 174.600 0.025 0.000 1.035 377 S CA 0.957 59.173 58.200 0.027 0.000 1.014 377 S CB -0.009 63.219 63.200 0.046 0.000 0.836 377 S HN -0.019 nan 8.310 nan 0.000 0.466 378 K N 1.673 122.085 120.400 0.021 0.000 2.283 378 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 378 K C 1.485 178.093 176.600 0.012 0.000 1.048 378 K CA 1.009 57.307 56.287 0.019 0.000 0.948 378 K CB -0.792 31.719 32.500 0.017 0.000 0.742 378 K HN 0.479 nan 8.250 nan 0.000 0.458 379 D N -0.080 120.323 120.400 0.005 0.000 2.264 379 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 379 D C 0.983 177.283 176.300 0.001 0.000 0.966 379 D CA 1.159 55.158 54.000 -0.001 0.000 0.864 379 D CB 0.263 41.057 40.800 -0.010 0.000 0.933 379 D HN 0.281 nan 8.370 nan 0.000 0.499 380 G N -0.396 108.408 108.800 0.007 0.000 2.368 380 G HA2 0.104 4.064 3.960 -0.000 0.000 0.302 380 G HA3 0.104 4.064 3.960 -0.000 0.000 0.302 380 G C -1.403 173.507 174.900 0.016 0.000 1.329 380 G CA -1.008 44.099 45.100 0.010 0.000 0.935 380 G HN 0.018 nan 8.290 nan 0.000 0.590 381 K N 0.786 121.202 120.400 0.026 0.000 2.412 381 K HA 0.407 4.727 4.320 -0.000 0.000 0.281 381 K C 0.061 176.667 176.600 0.010 0.000 1.027 381 K CA 0.243 56.553 56.287 0.038 0.000 0.989 381 K CB 0.499 33.035 32.500 0.060 0.000 0.935 381 K HN 0.393 nan 8.250 nan 0.000 0.475 382 Q N 3.679 123.479 119.800 -0.000 0.000 2.307 382 Q HA 0.332 4.671 4.340 -0.000 0.000 0.262 382 Q C -1.064 174.894 176.000 -0.070 0.000 0.961 382 Q CA -0.960 54.809 55.803 -0.056 0.000 0.882 382 Q CB 1.682 30.367 28.738 -0.089 0.000 1.264 382 Q HN 0.511 nan 8.270 nan 0.000 0.446 383 L N 3.703 124.865 121.223 -0.102 0.000 2.349 383 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 383 L C -1.290 175.453 176.870 -0.212 0.000 0.996 383 L CA -0.600 54.177 54.840 -0.105 0.000 0.825 383 L CB 1.205 43.228 42.059 -0.060 0.000 1.243 383 L HN 0.433 nan 8.230 nan 0.000 0.412 384 I N 4.216 124.605 120.570 -0.301 0.000 2.342 384 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 384 I C 0.647 176.572 176.117 -0.321 0.000 1.010 384 I CA 0.163 61.180 61.300 -0.472 0.000 1.308 384 I CB 1.455 38.895 38.000 -0.934 0.000 1.400 384 I HN 0.768 nan 8.210 nan 0.000 0.488 385 T N 2.880 117.214 114.554 -0.367 0.000 2.949 385 T HA 0.772 5.122 4.350 -0.000 0.000 0.287 385 T C -0.601 173.864 174.700 -0.392 0.000 1.034 385 T CA -0.607 61.364 62.100 -0.215 0.000 1.018 385 T CB 1.502 70.299 68.868 -0.117 0.000 1.135 385 T HN 0.252 nan 8.240 nan 0.000 0.532 386 Y N 0.000 120.272 120.300 -0.047 0.000 2.660 386 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 386 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 386 Y CB 0.000 38.453 38.460 -0.013 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758