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 1llu_1_E DATA FIRST_RESID 2 DATA SEQUENCE TLPQTMKAAV VHAYGAPLRI EEVKVPLPGP GQVLVKIEAS GVCHTDLHAA DATA SEQUENCE EGDWPVKPPL PFIPGHEGVG YVAAVGSGVT RVKEGDRVGI PWLYTACGCC DATA SEQUENCE EHCLTGWETL CESQQNTGYS VNGGYAEYVL ADPNYVGILP KNVEFAEIAP DATA SEQUENCE ILCAGVTVYK GLKQTNARPG QWVAISGIGG LGHVAVQYAR AMGLHVAAID DATA SEQUENCE IDDAKLELAR KLGASLTVNA RQEDPVEAIQ RDIGGAHGVL VTAVSNSAFG DATA SEQUENCE QAIGMARRGG TIALVGLPPG DFPTPIFDVV LKGLHIAGSI VGTRADLQEA DATA SEQUENCE LDFAGEGLVK ATIHPGKLDD INQILDQMRA GQIEGRIVLE M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.690 174.700 -0.017 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 L N 1.126 122.336 121.223 -0.023 0.000 2.626 3 L HA -0.073 4.269 4.340 0.003 0.000 0.619 3 L C -1.515 175.278 176.870 -0.129 0.000 1.001 3 L CA -0.035 54.730 54.840 -0.124 0.000 1.326 3 L CB -0.758 41.215 42.059 -0.143 0.000 1.890 3 L HN 0.087 nan 8.230 nan 0.000 0.909 4 P HA -0.241 nan 4.420 nan 0.000 0.219 4 P C 1.108 178.360 177.300 -0.081 0.000 1.151 4 P CA 1.885 64.943 63.100 -0.070 0.000 0.850 4 P CB 0.050 31.737 31.700 -0.022 0.000 0.784 5 Q N -3.492 116.229 119.800 -0.133 0.000 2.325 5 Q HA -0.198 4.144 4.340 0.003 0.000 0.153 5 Q C -0.254 175.704 176.000 -0.069 0.000 0.593 5 Q CA 1.619 57.366 55.803 -0.093 0.000 1.337 5 Q CB -1.637 27.068 28.738 -0.055 0.000 1.265 5 Q HN 0.324 nan 8.270 nan 0.000 0.987 6 T N -0.143 114.378 114.554 -0.055 0.000 2.916 6 T HA 0.757 5.109 4.350 0.003 0.000 0.305 6 T C -1.112 173.597 174.700 0.015 0.000 1.119 6 T CA -0.095 61.994 62.100 -0.018 0.000 1.008 6 T CB 1.335 70.199 68.868 -0.006 0.000 1.129 6 T HN 0.354 nan 8.240 nan 0.000 0.480 7 M N 1.143 120.772 119.600 0.047 0.000 2.644 7 M HA 0.667 5.149 4.480 0.003 0.000 0.273 7 M C -1.629 174.715 176.300 0.074 0.000 1.253 7 M CA -1.138 54.224 55.300 0.104 0.000 0.852 7 M CB 2.037 34.761 32.600 0.207 0.000 1.708 7 M HN 0.180 nan 8.290 nan 0.000 0.471 8 K N 1.059 121.503 120.400 0.072 0.000 2.143 8 K HA 0.862 5.184 4.320 0.003 0.000 0.272 8 K C -0.960 175.671 176.600 0.051 0.000 1.001 8 K CA -0.547 55.766 56.287 0.044 0.000 0.915 8 K CB 1.920 34.436 32.500 0.026 0.000 1.047 8 K HN 0.815 nan 8.250 nan 0.000 0.458 9 A N 0.953 123.797 122.820 0.040 0.000 2.594 9 A HA 0.655 4.977 4.320 0.003 0.000 0.295 9 A C -1.609 175.998 177.584 0.038 0.000 1.071 9 A CA -0.789 51.279 52.037 0.053 0.000 0.685 9 A CB 1.679 20.716 19.000 0.061 0.000 1.285 9 A HN 0.664 nan 8.150 nan 0.000 0.405 10 A N 1.003 123.863 122.820 0.067 0.000 2.260 10 A HA 0.637 4.958 4.320 0.003 0.000 0.308 10 A C -0.434 177.162 177.584 0.021 0.000 1.254 10 A CA -0.331 51.739 52.037 0.055 0.000 0.874 10 A CB 0.125 19.180 19.000 0.092 0.000 1.153 10 A HN 1.343 nan 8.150 nan 0.000 0.527 11 V N 3.122 123.016 119.914 -0.033 0.000 2.581 11 V HA 0.394 4.516 4.120 0.003 0.000 0.303 11 V C -0.088 175.912 176.094 -0.157 0.000 1.041 11 V CA -0.659 61.572 62.300 -0.115 0.000 0.907 11 V CB 1.777 33.564 31.823 -0.061 0.000 0.994 11 V HN 0.581 nan 8.190 nan 0.000 0.442 12 V N 4.817 124.505 119.914 -0.376 0.000 2.350 12 V HA 0.283 4.405 4.120 0.003 0.000 0.276 12 V C 0.954 176.918 176.094 -0.216 0.000 1.028 12 V CA -0.283 61.797 62.300 -0.366 0.000 0.860 12 V CB 0.757 32.174 31.823 -0.677 0.000 0.990 12 V HN 1.085 nan 8.190 nan 0.000 0.453 13 H N 3.399 122.366 119.070 -0.173 0.000 2.681 13 H HA 0.535 5.092 4.556 0.003 0.000 0.268 13 H C 0.270 175.489 175.328 -0.182 0.000 0.967 13 H CA 0.539 56.500 56.048 -0.144 0.000 1.233 13 H CB 1.032 30.732 29.762 -0.102 0.000 1.445 13 H HN 0.585 nan 8.280 nan 0.000 0.494 14 A N 0.781 123.136 122.820 -0.775 0.000 2.488 14 A HA 0.452 4.774 4.320 0.003 0.000 0.298 14 A C -1.669 175.678 177.584 -0.394 0.000 1.044 14 A CA -0.777 50.908 52.037 -0.586 0.000 0.693 14 A CB 0.735 19.436 19.000 -0.498 0.000 1.272 14 A HN 0.272 nan 8.150 nan 0.000 0.402 15 Y N 1.300 121.530 120.300 -0.118 0.000 2.632 15 Y HA 0.310 4.862 4.550 0.003 0.000 0.329 15 Y C 1.737 177.590 175.900 -0.077 0.000 1.174 15 Y CA 1.609 59.666 58.100 -0.072 0.000 1.469 15 Y CB 0.689 39.130 38.460 -0.031 0.000 1.242 15 Y HN 1.434 nan 8.280 nan 0.000 0.540 16 G N 1.459 110.319 108.800 0.101 0.000 2.284 16 G HA2 -0.295 3.667 3.960 0.003 0.000 0.247 16 G HA3 -0.295 3.667 3.960 0.003 0.000 0.247 16 G C 0.266 175.158 174.900 -0.013 0.000 1.012 16 G CA -0.158 44.963 45.100 0.036 0.000 0.618 16 G HN 1.007 nan 8.290 nan 0.000 0.521 17 A N 1.020 123.797 122.820 -0.072 0.000 2.340 17 A HA 0.733 5.055 4.320 0.003 0.000 0.268 17 A C -1.553 175.987 177.584 -0.073 0.000 1.100 17 A CA -0.777 51.200 52.037 -0.100 0.000 0.803 17 A CB 0.269 19.120 19.000 -0.248 0.000 1.043 17 A HN 0.203 nan 8.150 nan 0.000 0.488 18 P HA 0.240 nan 4.420 nan 0.000 0.267 18 P C -0.652 176.665 177.300 0.028 0.000 1.200 18 P CA -0.154 62.951 63.100 0.009 0.000 0.772 18 P CB 0.247 31.962 31.700 0.024 0.000 0.855 19 L N 3.207 124.437 121.223 0.010 0.000 2.436 19 L HA 0.252 4.594 4.340 0.003 0.000 0.265 19 L C 1.064 177.955 176.870 0.035 0.000 1.168 19 L CA 0.609 55.459 54.840 0.017 0.000 0.815 19 L CB 0.056 42.116 42.059 0.002 0.000 1.109 19 L HN 0.270 nan 8.230 nan 0.000 0.462 20 R N 2.102 122.624 120.500 0.037 0.000 2.393 20 R HA 0.480 4.822 4.340 0.003 0.000 0.315 20 R C -1.104 175.191 176.300 -0.008 0.000 0.952 20 R CA -0.921 55.183 56.100 0.007 0.000 0.842 20 R CB 1.238 31.527 30.300 -0.019 0.000 1.163 20 R HN 0.315 nan 8.270 nan 0.000 0.450 21 I N 3.946 124.508 120.570 -0.013 0.000 2.436 21 I HA 0.038 4.210 4.170 0.003 0.000 0.289 21 I C 0.461 176.570 176.117 -0.013 0.000 1.083 21 I CA 0.453 61.746 61.300 -0.012 0.000 1.372 21 I CB 0.339 38.329 38.000 -0.017 0.000 1.408 21 I HN 0.606 nan 8.210 nan 0.000 0.516 22 E N 4.157 124.352 120.200 -0.008 0.000 2.446 22 E HA 0.509 4.860 4.350 0.003 0.000 0.276 22 E C -1.178 175.423 176.600 0.001 0.000 0.969 22 E CA -1.086 55.308 56.400 -0.010 0.000 0.800 22 E CB 1.322 31.009 29.700 -0.022 0.000 1.341 22 E HN 0.405 nan 8.360 nan 0.000 0.460 23 E N 1.123 121.323 120.200 -0.000 0.000 2.229 23 E HA 0.334 4.685 4.350 0.003 0.000 0.283 23 E C -0.640 175.964 176.600 0.007 0.000 1.030 23 E CA -0.681 55.724 56.400 0.007 0.000 0.836 23 E CB 1.366 31.068 29.700 0.004 0.000 1.068 23 E HN 0.426 nan 8.360 nan 0.000 0.401 24 V N 0.759 120.683 119.914 0.016 0.000 3.102 24 V HA 0.532 4.654 4.120 0.003 0.000 0.312 24 V C -0.579 175.523 176.094 0.013 0.000 1.135 24 V CA -1.245 61.064 62.300 0.014 0.000 1.022 24 V CB 1.753 33.590 31.823 0.022 0.000 1.056 24 V HN 0.541 nan 8.190 nan 0.000 0.436 25 K N 1.408 121.811 120.400 0.005 0.000 2.350 25 K HA 0.481 4.803 4.320 0.003 0.000 0.279 25 K C -0.622 175.973 176.600 -0.009 0.000 1.027 25 K CA -0.348 55.934 56.287 -0.007 0.000 0.969 25 K CB 1.505 34.000 32.500 -0.009 0.000 0.954 25 K HN 0.608 nan 8.250 nan 0.000 0.474 26 V N 6.089 125.976 119.914 -0.045 0.000 2.470 26 V HA 0.069 4.190 4.120 0.003 0.000 0.276 26 V C -1.896 174.162 176.094 -0.060 0.000 1.040 26 V CA -1.469 60.780 62.300 -0.084 0.000 1.008 26 V CB 0.405 32.069 31.823 -0.265 0.000 0.990 26 V HN 0.701 nan 8.190 nan 0.000 0.477 27 P HA 0.310 nan 4.420 nan 0.000 0.272 27 P C -0.786 176.512 177.300 -0.004 0.000 1.230 27 P CA -0.332 62.773 63.100 0.008 0.000 0.788 27 P CB 0.585 32.312 31.700 0.045 0.000 0.949 28 L N 2.924 124.151 121.223 0.007 0.000 2.322 28 L HA 0.405 4.747 4.340 0.003 0.000 0.281 28 L C -2.239 174.649 176.870 0.031 0.000 1.014 28 L CA -2.334 52.510 54.840 0.007 0.000 0.815 28 L CB 1.684 43.742 42.059 -0.002 0.000 1.247 28 L HN 0.186 nan 8.230 nan 0.000 0.421 29 P HA 0.032 nan 4.420 nan 0.000 0.261 29 P C 0.199 177.526 177.300 0.044 0.000 1.203 29 P CA 0.077 63.209 63.100 0.053 0.000 0.767 29 P CB 0.613 32.346 31.700 0.055 0.000 0.785 30 G N 4.992 113.822 108.800 0.049 0.000 2.553 30 G HA2 0.179 4.140 3.960 0.003 0.000 0.278 30 G HA3 0.179 4.140 3.960 0.003 0.000 0.278 30 G C -1.618 173.307 174.900 0.041 0.000 1.349 30 G CA -1.249 43.876 45.100 0.041 0.000 1.037 30 G HN 0.227 nan 8.290 nan 0.000 0.508 31 P HA -0.168 nan 4.420 nan 0.000 0.209 31 P C 1.512 178.835 177.300 0.039 0.000 1.080 31 P CA 2.302 65.422 63.100 0.034 0.000 0.971 31 P CB -0.061 31.658 31.700 0.032 0.000 0.768 32 G N -0.851 107.975 108.800 0.045 0.000 3.639 32 G HA2 0.141 4.103 3.960 0.003 0.000 0.279 32 G HA3 0.141 4.103 3.960 0.003 0.000 0.279 32 G C -0.118 174.813 174.900 0.052 0.000 1.312 32 G CA -0.078 45.050 45.100 0.046 0.000 1.355 32 G HN 0.329 nan 8.290 nan 0.000 0.595 33 Q N -0.915 118.918 119.800 0.056 0.000 2.528 33 Q HA 0.708 5.050 4.340 0.003 0.000 0.289 33 Q C -0.872 175.166 176.000 0.062 0.000 1.091 33 Q CA -1.135 54.707 55.803 0.065 0.000 0.797 33 Q CB 2.972 31.764 28.738 0.090 0.000 1.466 33 Q HN 0.200 nan 8.270 nan 0.000 0.436 34 V N -1.753 118.204 119.914 0.072 0.000 3.078 34 V HA 0.724 4.846 4.120 0.003 0.000 0.311 34 V C -1.632 174.524 176.094 0.104 0.000 1.138 34 V CA -1.064 61.284 62.300 0.079 0.000 1.007 34 V CB 1.923 33.789 31.823 0.071 0.000 1.045 34 V HN 0.626 nan 8.190 nan 0.000 0.432 35 L N 2.844 124.137 121.223 0.117 0.000 2.313 35 L HA 0.819 5.160 4.340 0.003 0.000 0.283 35 L C -0.537 176.442 176.870 0.182 0.000 1.013 35 L CA -0.169 54.765 54.840 0.157 0.000 0.816 35 L CB 1.636 43.784 42.059 0.148 0.000 1.236 35 L HN 0.694 nan 8.230 nan 0.000 0.419 36 V N 4.870 124.893 119.914 0.182 0.000 2.435 36 V HA 0.416 4.538 4.120 0.003 0.000 0.290 36 V C -0.055 176.090 176.094 0.086 0.000 1.030 36 V CA -0.888 61.492 62.300 0.133 0.000 0.881 36 V CB 1.544 33.420 31.823 0.088 0.000 0.983 36 V HN 0.703 nan 8.190 nan 0.000 0.445 37 K N 5.243 125.647 120.400 0.006 0.000 2.263 37 K HA 0.348 4.669 4.320 0.003 0.000 0.282 37 K C -0.415 176.012 176.600 -0.288 0.000 1.089 37 K CA -0.688 55.413 56.287 -0.309 0.000 0.907 37 K CB 0.467 32.844 32.500 -0.205 0.000 1.148 37 K HN 0.481 nan 8.250 nan 0.000 0.470 38 I N 4.170 124.545 120.570 -0.325 0.000 2.668 38 I HA -0.067 4.104 4.170 0.003 0.000 0.285 38 I C 1.093 177.010 176.117 -0.334 0.000 1.168 38 I CA 0.640 61.777 61.300 -0.271 0.000 1.424 38 I CB 0.873 38.778 38.000 -0.159 0.000 1.377 38 I HN 0.803 nan 8.210 nan 0.000 0.560 39 E N 4.323 124.228 120.200 -0.491 0.000 2.364 39 E HA 0.392 4.743 4.350 0.003 0.000 0.203 39 E C -0.133 176.272 176.600 -0.325 0.000 0.888 39 E CA 0.314 56.397 56.400 -0.528 0.000 0.989 39 E CB 0.723 29.689 29.700 -1.224 0.000 0.985 39 E HN 0.750 nan 8.360 nan 0.000 0.499 40 A N -0.702 121.945 122.820 -0.290 0.000 2.549 40 A HA 0.752 5.074 4.320 0.003 0.000 0.297 40 A C -1.064 176.486 177.584 -0.057 0.000 1.061 40 A CA -0.517 51.460 52.037 -0.101 0.000 0.690 40 A CB 2.063 21.064 19.000 0.003 0.000 1.287 40 A HN -0.071 nan 8.150 nan 0.000 0.402 41 S N 0.176 115.869 115.700 -0.011 0.000 2.720 41 S HA 0.602 5.074 4.470 0.003 0.000 0.278 41 S C 0.025 174.658 174.600 0.055 0.000 1.172 41 S CA 0.139 58.361 58.200 0.038 0.000 1.019 41 S CB 0.944 64.180 63.200 0.059 0.000 1.049 41 S HN 1.711 nan 8.310 nan 0.000 0.483 42 G N 2.178 111.024 108.800 0.077 0.000 2.432 42 G HA2 0.493 4.455 3.960 0.003 0.000 0.257 42 G HA3 0.493 4.455 3.960 0.003 0.000 0.257 42 G C -0.547 174.418 174.900 0.109 0.000 1.238 42 G CA -0.306 44.841 45.100 0.079 0.000 0.838 42 G HN 0.664 nan 8.290 nan 0.000 0.547 43 V N 1.920 121.893 119.914 0.099 0.000 2.348 43 V HA 0.247 4.369 4.120 0.003 0.000 0.270 43 V C 0.362 176.524 176.094 0.114 0.000 1.037 43 V CA -0.857 61.527 62.300 0.139 0.000 0.872 43 V CB 0.619 32.483 31.823 0.069 0.000 1.002 43 V HN 0.840 nan 8.190 nan 0.000 0.464 44 C N 4.186 123.549 119.300 0.105 0.000 2.366 44 C HA 0.442 4.904 4.460 0.003 0.000 0.345 44 C C 1.867 176.960 174.990 0.173 0.000 1.209 44 C CA -0.347 58.758 59.018 0.144 0.000 2.050 44 C CB 0.721 28.556 27.740 0.158 0.000 2.359 44 C HN 1.057 nan 8.230 nan 0.000 0.527 45 H N 1.382 120.514 119.070 0.102 0.000 2.489 45 H HA -0.067 4.491 4.556 0.003 0.000 0.293 45 H C 1.903 177.225 175.328 -0.009 0.000 1.066 45 H CA 2.332 58.389 56.048 0.016 0.000 1.305 45 H CB 0.474 30.247 29.762 0.018 0.000 1.386 45 H HN 0.812 nan 8.280 nan 0.000 0.551 46 T N 0.066 114.816 114.554 0.326 0.000 2.833 46 T HA -0.143 4.209 4.350 0.003 0.000 0.269 46 T C 1.236 176.046 174.700 0.183 0.000 1.054 46 T CA 1.391 63.688 62.100 0.328 0.000 1.135 46 T CB -0.175 68.871 68.868 0.296 0.000 0.869 46 T HN 0.493 nan 8.240 nan 0.000 0.466 47 D N 0.928 121.451 120.400 0.206 0.000 2.178 47 D HA -0.003 4.639 4.640 0.003 0.000 0.201 47 D C 2.087 178.410 176.300 0.038 0.000 0.980 47 D CA 0.590 54.679 54.000 0.148 0.000 0.842 47 D CB -0.234 40.630 40.800 0.108 0.000 0.948 47 D HN 0.343 nan 8.370 nan 0.000 0.472 48 L N 0.460 121.622 121.223 -0.102 0.000 2.044 48 L HA -0.155 4.187 4.340 0.003 0.000 0.205 48 L C 2.497 179.257 176.870 -0.183 0.000 1.075 48 L CA 1.033 55.748 54.840 -0.209 0.000 0.747 48 L CB -0.321 41.443 42.059 -0.493 0.000 0.903 48 L HN 0.133 nan 8.230 nan 0.000 0.435 49 H N -0.511 118.471 119.070 -0.145 0.000 2.422 49 H HA -0.114 4.444 4.556 0.003 0.000 0.298 49 H C 2.167 177.191 175.328 -0.507 0.000 1.098 49 H CA 1.397 57.192 56.048 -0.421 0.000 1.315 49 H CB -0.160 29.094 29.762 -0.848 0.000 1.382 49 H HN 0.383 nan 8.280 nan 0.000 0.523 50 A N 0.926 123.633 122.820 -0.188 0.000 1.872 50 A HA 0.055 4.377 4.320 0.003 0.000 0.214 50 A C 2.659 180.322 177.584 0.131 0.000 1.187 50 A CA 1.387 53.392 52.037 -0.053 0.000 0.614 50 A CB -0.672 18.421 19.000 0.156 0.000 0.826 50 A HN 0.404 nan 8.150 nan 0.000 0.442 51 A N -0.770 122.153 122.820 0.172 0.000 2.015 51 A HA -0.048 4.274 4.320 0.003 0.000 0.219 51 A C 1.879 179.571 177.584 0.179 0.000 1.163 51 A CA 1.931 54.085 52.037 0.195 0.000 0.646 51 A CB -0.272 18.768 19.000 0.066 0.000 0.806 51 A HN 0.464 nan 8.150 nan 0.000 0.448 52 E N -1.116 119.107 120.200 0.038 0.000 2.400 52 E HA 0.251 4.602 4.350 0.003 0.000 0.195 52 E C 1.085 177.583 176.600 -0.170 0.000 1.012 52 E CA 0.718 57.114 56.400 -0.007 0.000 0.875 52 E CB -0.143 29.543 29.700 -0.024 0.000 0.859 52 E HN 0.683 nan 8.360 nan 0.000 0.498 53 G N 1.428 109.995 108.800 -0.389 0.000 2.246 53 G HA2 -0.287 3.675 3.960 0.003 0.000 0.273 53 G HA3 -0.287 3.675 3.960 0.003 0.000 0.273 53 G C 0.469 175.147 174.900 -0.369 0.000 1.055 53 G CA 0.543 45.167 45.100 -0.793 0.000 0.851 53 G HN 0.297 nan 8.290 nan 0.000 0.500 54 D N -1.043 119.220 120.400 -0.229 0.000 2.178 54 D HA -0.017 4.625 4.640 0.003 0.000 0.202 54 D C 1.254 177.623 176.300 0.115 0.000 0.974 54 D CA 0.720 54.684 54.000 -0.060 0.000 0.841 54 D CB 0.116 40.924 40.800 0.013 0.000 0.953 54 D HN 0.555 nan 8.370 nan 0.000 0.478 55 W N 0.303 121.591 121.300 -0.019 0.000 2.183 55 W HA 0.230 4.893 4.660 0.006 0.000 0.348 55 W C -1.312 175.197 176.519 -0.017 0.000 1.257 55 W CA -2.501 54.832 57.345 -0.020 0.000 1.324 55 W CB -0.997 28.477 29.460 0.023 0.000 1.144 55 W HN -0.158 nan 8.180 nan 0.000 0.622 56 P HA -0.146 nan 4.420 nan 0.000 0.215 56 P C 0.253 177.628 177.300 0.125 0.000 1.153 56 P CA 1.518 64.682 63.100 0.107 0.000 0.853 56 P CB 0.162 31.889 31.700 0.045 0.000 0.788 57 V N 1.005 121.030 119.914 0.185 0.000 2.333 57 V HA 0.154 4.275 4.120 0.003 0.000 0.274 57 V C 0.378 176.676 176.094 0.340 0.000 1.028 57 V CA -0.538 61.884 62.300 0.204 0.000 0.851 57 V CB 0.944 32.872 31.823 0.174 0.000 1.000 57 V HN -0.000 nan 8.190 nan 0.000 0.456 58 K N 6.418 126.941 120.400 0.205 0.000 2.087 58 K HA 0.491 4.812 4.320 0.003 0.000 0.255 58 K C -2.515 174.066 176.600 -0.032 0.000 0.988 58 K CA -1.756 54.590 56.287 0.097 0.000 0.915 58 K CB 1.094 33.566 32.500 -0.048 0.000 1.043 58 K HN 0.381 nan 8.250 nan 0.000 0.457 59 P HA 0.176 nan 4.420 nan 0.000 0.282 59 P C -2.634 174.447 177.300 -0.365 0.000 1.274 59 P CA -1.534 61.029 63.100 -0.894 0.000 0.770 59 P CB 0.325 30.829 31.700 -1.993 0.000 0.867 60 P HA 0.083 nan 4.420 nan 0.000 0.264 60 P C -0.158 177.144 177.300 0.004 0.000 1.183 60 P CA 0.585 63.648 63.100 -0.061 0.000 0.763 60 P CB 0.384 32.056 31.700 -0.047 0.000 0.807 61 L N 5.485 126.722 121.223 0.024 0.000 2.325 61 L HA 0.513 4.855 4.340 0.003 0.000 0.279 61 L C -1.323 175.566 176.870 0.032 0.000 1.054 61 L CA -1.768 53.102 54.840 0.050 0.000 0.804 61 L CB 0.693 42.672 42.059 -0.134 0.000 1.200 61 L HN 0.348 nan 8.230 nan 0.000 0.436 62 P HA 0.564 nan 4.420 nan 0.000 0.281 62 P C -1.305 176.100 177.300 0.175 0.000 1.281 62 P CA -0.344 62.797 63.100 0.069 0.000 0.811 62 P CB 1.441 33.153 31.700 0.019 0.000 1.154 63 F N -2.183 117.736 119.950 -0.051 0.000 2.741 63 F HA 0.598 5.127 4.527 0.003 0.000 0.311 63 F C -1.708 174.073 175.800 -0.031 0.000 1.149 63 F CA -1.289 56.680 58.000 -0.051 0.000 0.930 63 F CB 0.751 39.700 39.000 -0.085 0.000 1.312 63 F HN 0.035 nan 8.300 nan 0.000 0.450 64 I N 4.117 124.677 120.570 -0.016 0.000 2.330 64 I HA 0.387 4.559 4.170 0.003 0.000 0.289 64 I C -2.222 173.894 176.117 -0.002 0.000 1.001 64 I CA -2.063 59.185 61.300 -0.088 0.000 1.193 64 I CB 1.661 39.680 38.000 0.031 0.000 1.345 64 I HN 0.368 nan 8.210 nan 0.000 0.461 65 P HA 0.318 nan 4.420 nan 0.000 0.289 65 P C -0.164 176.813 177.300 -0.538 0.000 1.299 65 P CA -0.163 62.791 63.100 -0.244 0.000 0.766 65 P CB 0.960 32.395 31.700 -0.441 0.000 1.226 66 G N 0.369 108.944 108.800 -0.375 0.000 3.199 66 G HA2 -0.015 3.946 3.960 0.003 0.000 0.680 66 G HA3 -0.015 3.946 3.960 0.003 0.000 0.680 66 G C -0.139 174.808 174.900 0.078 0.000 1.197 66 G CA -0.476 44.503 45.100 -0.202 0.000 1.143 66 G HN 0.886 nan 8.290 nan 0.000 0.492 67 H N 0.307 119.506 119.070 0.215 0.000 2.510 67 H HA 0.419 4.976 4.556 0.003 0.000 0.266 67 H C 0.189 175.660 175.328 0.238 0.000 1.146 67 H CA 0.001 56.210 56.048 0.269 0.000 0.993 67 H CB 0.817 30.833 29.762 0.423 0.000 1.727 67 H HN 0.546 nan 8.280 nan 0.000 0.590 68 E N 1.186 121.420 120.200 0.058 0.000 2.968 68 E HA 0.197 4.548 4.350 0.003 0.000 0.202 68 E C 0.325 176.983 176.600 0.097 0.000 0.979 68 E CA -0.489 55.967 56.400 0.094 0.000 1.192 68 E CB 1.113 30.846 29.700 0.056 0.000 1.059 68 E HN 0.477 nan 8.360 nan 0.000 0.470 69 G N 0.940 109.805 108.800 0.109 0.000 2.380 69 G HA2 0.337 4.299 3.960 0.003 0.000 0.262 69 G HA3 0.337 4.299 3.960 0.003 0.000 0.262 69 G C -0.445 174.485 174.900 0.049 0.000 1.243 69 G CA -0.032 45.114 45.100 0.076 0.000 0.865 69 G HN 0.040 nan 8.290 nan 0.000 0.513 70 V N 1.921 121.824 119.914 -0.018 0.000 2.789 70 V HA 0.972 5.094 4.120 0.003 0.000 0.311 70 V C 0.529 176.426 176.094 -0.327 0.000 1.073 70 V CA 0.719 62.998 62.300 -0.035 0.000 0.921 70 V CB 1.909 33.795 31.823 0.105 0.000 1.009 70 V HN 1.355 nan 8.190 nan 0.000 0.426 71 G N 3.685 112.291 108.800 -0.323 0.000 2.364 71 G HA2 0.361 4.323 3.960 0.003 0.000 0.286 71 G HA3 0.361 4.323 3.960 0.003 0.000 0.286 71 G C -2.073 172.656 174.900 -0.285 0.000 1.241 71 G CA -0.541 44.142 45.100 -0.694 0.000 0.887 71 G HN 0.459 nan 8.290 nan 0.000 0.484 72 Y N -0.377 119.907 120.300 -0.027 0.000 2.361 72 Y HA 0.537 5.089 4.550 0.003 0.000 0.332 72 Y C 0.724 176.665 175.900 0.067 0.000 1.101 72 Y CA -0.799 57.359 58.100 0.096 0.000 1.137 72 Y CB 2.138 40.660 38.460 0.104 0.000 1.207 72 Y HN 0.237 nan 8.280 nan 0.000 0.463 73 V N 3.216 123.281 119.914 0.252 0.000 2.479 73 V HA 0.074 4.196 4.120 0.003 0.000 0.281 73 V C 0.708 176.907 176.094 0.174 0.000 1.031 73 V CA 0.683 63.086 62.300 0.172 0.000 1.038 73 V CB 0.422 32.324 31.823 0.132 0.000 0.981 73 V HN 1.078 nan 8.190 nan 0.000 0.478 74 A N 4.354 127.278 122.820 0.173 0.000 2.115 74 A HA 0.758 5.079 4.320 0.003 0.000 0.211 74 A C 0.938 178.594 177.584 0.120 0.000 1.169 74 A CA 0.774 52.913 52.037 0.171 0.000 0.787 74 A CB 0.276 19.443 19.000 0.277 0.000 0.858 74 A HN 1.217 nan 8.150 nan 0.000 0.474 75 A N -1.063 121.820 122.820 0.106 0.000 2.566 75 A HA 0.579 4.900 4.320 0.003 0.000 0.297 75 A C -1.385 176.240 177.584 0.068 0.000 1.059 75 A CA -0.320 51.761 52.037 0.072 0.000 0.691 75 A CB 0.999 20.032 19.000 0.055 0.000 1.282 75 A HN 0.445 nan 8.150 nan 0.000 0.401 76 V N 1.521 121.467 119.914 0.053 0.000 2.495 76 V HA 0.717 4.839 4.120 0.003 0.000 0.298 76 V C 1.023 177.142 176.094 0.040 0.000 1.031 76 V CA 0.035 62.364 62.300 0.049 0.000 0.871 76 V CB 1.717 33.566 31.823 0.044 0.000 0.988 76 V HN 1.357 nan 8.190 nan 0.000 0.432 77 G N 2.445 111.270 108.800 0.042 0.000 2.580 77 G HA2 0.443 4.405 3.960 0.003 0.000 0.278 77 G HA3 0.443 4.405 3.960 0.003 0.000 0.278 77 G C 0.241 175.160 174.900 0.031 0.000 1.212 77 G CA -0.118 45.004 45.100 0.037 0.000 0.939 77 G HN 0.933 nan 8.290 nan 0.000 0.513 78 S N -1.066 114.651 115.700 0.027 0.000 2.549 78 S HA 0.451 4.923 4.470 0.003 0.000 0.279 78 S C 1.288 175.902 174.600 0.024 0.000 1.321 78 S CA 0.395 58.609 58.200 0.024 0.000 1.054 78 S CB 1.084 64.296 63.200 0.021 0.000 0.899 78 S HN 2.361 nan 8.310 nan 0.000 0.497 79 G N 1.123 109.936 108.800 0.022 0.000 2.176 79 G HA2 -0.228 3.733 3.960 0.003 0.000 0.253 79 G HA3 -0.228 3.733 3.960 0.003 0.000 0.253 79 G C -0.001 174.911 174.900 0.021 0.000 0.979 79 G CA -0.098 45.014 45.100 0.021 0.000 0.641 79 G HN 1.121 nan 8.290 nan 0.000 0.530 80 V N 0.817 120.745 119.914 0.023 0.000 2.530 80 V HA 0.611 4.732 4.120 0.003 0.000 0.282 80 V C 1.263 177.368 176.094 0.018 0.000 1.048 80 V CA 1.260 63.574 62.300 0.023 0.000 0.997 80 V CB 1.405 33.245 31.823 0.028 0.000 0.987 80 V HN 0.449 nan 8.190 nan 0.000 0.477 81 T N 3.534 118.095 114.554 0.012 0.000 3.010 81 T HA 0.063 4.414 4.350 0.003 0.000 0.252 81 T C 1.728 176.430 174.700 0.003 0.000 0.963 81 T CA 0.248 62.353 62.100 0.008 0.000 0.952 81 T CB 0.076 68.947 68.868 0.004 0.000 1.182 81 T HN 0.594 nan 8.240 nan 0.000 0.495 82 R N 1.070 121.568 120.500 -0.003 0.000 2.120 82 R HA 0.029 4.371 4.340 0.003 0.000 0.234 82 R C 0.805 177.106 176.300 0.001 0.000 1.123 82 R CA 1.654 57.748 56.100 -0.011 0.000 0.975 82 R CB -0.030 30.252 30.300 -0.029 0.000 0.866 82 R HN 0.436 nan 8.270 nan 0.000 0.446 83 V N -2.343 117.579 119.914 0.013 0.000 3.160 83 V HA 0.576 4.698 4.120 0.003 0.000 0.310 83 V C -1.504 174.610 176.094 0.034 0.000 1.181 83 V CA -1.178 61.138 62.300 0.027 0.000 1.047 83 V CB 2.103 33.947 31.823 0.036 0.000 1.068 83 V HN 0.259 nan 8.190 nan 0.000 0.441 84 K N -0.222 120.205 120.400 0.045 0.000 2.509 84 K HA 0.579 4.900 4.320 0.003 0.000 0.266 84 K C -0.599 176.040 176.600 0.064 0.000 0.987 84 K CA -0.696 55.619 56.287 0.047 0.000 0.868 84 K CB 2.387 34.909 32.500 0.037 0.000 1.421 84 K HN 0.881 nan 8.250 nan 0.000 0.444 85 E N -0.045 120.191 120.200 0.061 0.000 2.568 85 E HA -0.007 4.345 4.350 0.003 0.000 0.262 85 E C 0.608 177.257 176.600 0.082 0.000 0.961 85 E CA 1.968 58.411 56.400 0.072 0.000 0.945 85 E CB -0.082 29.650 29.700 0.053 0.000 0.924 85 E HN 0.836 nan 8.360 nan 0.000 0.467 86 G N 3.856 112.727 108.800 0.117 0.000 2.217 86 G HA2 -0.234 3.728 3.960 0.003 0.000 0.246 86 G HA3 -0.234 3.728 3.960 0.003 0.000 0.246 86 G C -0.192 174.856 174.900 0.247 0.000 0.990 86 G CA 0.158 45.343 45.100 0.142 0.000 0.627 86 G HN 0.658 nan 8.290 nan 0.000 0.522 87 D N 0.939 121.452 120.400 0.188 0.000 2.414 87 D HA 0.388 5.030 4.640 0.003 0.000 0.242 87 D C 1.015 177.442 176.300 0.212 0.000 1.129 87 D CA 0.118 54.218 54.000 0.167 0.000 0.885 87 D CB 0.449 41.311 40.800 0.103 0.000 1.198 87 D HN 0.380 nan 8.370 nan 0.000 0.437 88 R N 1.049 121.643 120.500 0.156 0.000 2.216 88 R HA 0.477 4.819 4.340 0.003 0.000 0.332 88 R C -0.441 175.919 176.300 0.099 0.000 1.056 88 R CA -0.385 55.782 56.100 0.111 0.000 0.901 88 R CB 1.027 31.299 30.300 -0.046 0.000 1.039 88 R HN 0.123 nan 8.270 nan 0.000 0.456 89 V N 1.621 121.608 119.914 0.122 0.000 3.114 89 V HA 0.785 4.907 4.120 0.003 0.000 0.308 89 V C -0.525 175.626 176.094 0.094 0.000 1.168 89 V CA -0.595 61.760 62.300 0.093 0.000 1.015 89 V CB 2.541 34.412 31.823 0.080 0.000 1.050 89 V HN 0.866 nan 8.190 nan 0.000 0.433 90 G N 2.844 111.697 108.800 0.089 0.000 2.524 90 G HA2 0.689 4.651 3.960 0.003 0.000 0.310 90 G HA3 0.689 4.651 3.960 0.003 0.000 0.310 90 G C -1.726 173.238 174.900 0.106 0.000 1.279 90 G CA -0.580 44.578 45.100 0.097 0.000 0.974 90 G HN 0.528 nan 8.290 nan 0.000 0.484 91 I N 3.334 123.979 120.570 0.126 0.000 2.330 91 I HA 0.335 4.507 4.170 0.003 0.000 0.286 91 I C -1.867 174.381 176.117 0.217 0.000 1.025 91 I CA -2.134 59.260 61.300 0.157 0.000 1.197 91 I CB 1.835 39.943 38.000 0.179 0.000 1.358 91 I HN 0.258 nan 8.210 nan 0.000 0.467 92 P HA -0.008 nan 4.420 nan 0.000 0.306 92 P C 0.787 178.318 177.300 0.386 0.000 1.309 92 P CA -0.479 62.807 63.100 0.311 0.000 0.759 92 P CB 1.121 32.974 31.700 0.255 0.000 1.314 93 W N 0.532 121.953 121.300 0.202 0.000 2.335 93 W HA -0.116 4.544 4.660 0.001 0.000 0.311 93 W C 0.337 176.907 176.519 0.086 0.000 1.213 93 W CA 0.665 58.049 57.345 0.066 0.000 1.274 93 W CB -0.482 28.917 29.460 -0.102 0.000 1.148 93 W HN 0.057 nan 8.180 nan 0.000 0.498 94 L N 2.157 123.486 121.223 0.178 0.000 2.401 94 L HA -0.010 4.331 4.340 0.003 0.000 0.283 94 L C 0.794 177.689 176.870 0.042 0.000 1.151 94 L CA 0.067 54.927 54.840 0.034 0.000 0.942 94 L CB -0.373 41.770 42.059 0.139 0.000 1.283 94 L HN 0.111 nan 8.230 nan 0.000 0.442 95 Y N 3.264 123.466 120.300 -0.163 0.000 2.200 95 Y HA -0.023 4.528 4.550 0.003 0.000 0.290 95 Y C 1.146 176.920 175.900 -0.211 0.000 1.137 95 Y CA 1.556 59.587 58.100 -0.114 0.000 1.163 95 Y CB 0.362 38.736 38.460 -0.144 0.000 0.988 95 Y HN 0.609 nan 8.280 nan 0.000 0.518 96 T N -1.052 113.298 114.554 -0.341 0.000 2.739 96 T HA 0.694 5.045 4.350 0.003 0.000 0.303 96 T C -2.052 172.180 174.700 -0.780 0.000 1.389 96 T CA -0.232 61.352 62.100 -0.860 0.000 1.001 96 T CB 1.042 69.730 68.868 -0.299 0.000 1.436 96 T HN 0.398 nan 8.240 nan 0.000 0.500 97 A N -0.066 122.251 122.820 -0.838 0.000 2.610 97 A HA 0.565 4.887 4.320 0.003 0.000 0.291 97 A C 1.461 178.994 177.584 -0.084 0.000 1.086 97 A CA -0.077 51.781 52.037 -0.298 0.000 0.677 97 A CB 0.020 18.943 19.000 -0.130 0.000 1.278 97 A HN 1.626 nan 8.150 nan 0.000 0.414 98 C N -0.683 118.625 119.300 0.012 0.000 2.435 98 C HA 0.433 4.895 4.460 0.003 0.000 0.279 98 C C 2.068 177.116 174.990 0.097 0.000 1.321 98 C CA 1.045 60.094 59.018 0.051 0.000 1.752 98 C CB -1.041 26.726 27.740 0.046 0.000 1.959 98 C HN 2.740 nan 8.230 nan 0.000 0.500 99 G N -0.090 108.791 108.800 0.134 0.000 2.179 99 G HA2 -0.310 3.651 3.960 0.003 0.000 0.260 99 G HA3 -0.310 3.651 3.960 0.003 0.000 0.260 99 G C 0.455 175.409 174.900 0.090 0.000 0.977 99 G CA 0.631 45.815 45.100 0.139 0.000 0.641 99 G HN 1.709 nan 8.290 nan 0.000 0.533 100 C N -0.879 118.465 119.300 0.073 0.000 3.489 100 C HA 0.701 5.163 4.460 0.003 0.000 0.264 100 C C 1.429 176.439 174.990 0.035 0.000 2.026 100 C CA -0.746 58.301 59.018 0.049 0.000 1.705 100 C CB -1.427 26.337 27.740 0.039 0.000 3.389 100 C HN 1.298 nan 8.230 nan 0.000 0.459 101 C N -0.054 119.271 119.300 0.042 0.000 2.328 101 C HA 0.572 5.034 4.460 0.003 0.000 0.378 101 C C 1.857 176.824 174.990 -0.039 0.000 1.249 101 C CA -0.062 58.960 59.018 0.007 0.000 2.204 101 C CB 0.633 28.395 27.740 0.038 0.000 2.218 101 C HN 0.622 nan 8.230 nan 0.000 0.564 102 E N 0.215 120.321 120.200 -0.157 0.000 2.086 102 E HA -0.279 4.073 4.350 0.003 0.000 0.205 102 E C 2.019 178.501 176.600 -0.196 0.000 1.027 102 E CA 2.489 58.738 56.400 -0.251 0.000 0.830 102 E CB -0.324 29.082 29.700 -0.491 0.000 0.751 102 E HN 0.751 nan 8.360 nan 0.000 0.456 103 H N -0.329 118.797 119.070 0.094 0.000 2.326 103 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 103 H C 2.499 177.941 175.328 0.190 0.000 1.081 103 H CA 1.121 57.269 56.048 0.166 0.000 1.334 103 H CB -0.812 29.043 29.762 0.155 0.000 1.385 103 H HN 0.279 nan 8.280 nan 0.000 0.504 104 C N 0.993 120.433 119.300 0.234 0.000 2.425 104 C HA -0.081 4.381 4.460 0.003 0.000 0.277 104 C C 2.998 178.065 174.990 0.129 0.000 1.280 104 C CA 0.536 59.662 59.018 0.180 0.000 1.744 104 C CB -1.112 26.718 27.740 0.152 0.000 1.989 104 C HN 0.397 nan 8.230 nan 0.000 0.491 105 L N 0.542 121.823 121.223 0.097 0.000 2.478 105 L HA -0.019 4.323 4.340 0.003 0.000 0.223 105 L C 2.071 178.990 176.870 0.082 0.000 1.140 105 L CA 1.492 56.373 54.840 0.069 0.000 0.842 105 L CB -0.564 41.519 42.059 0.040 0.000 0.953 105 L HN 0.508 nan 8.230 nan 0.000 0.452 106 T N -4.144 110.489 114.554 0.132 0.000 3.214 106 T HA 0.365 4.716 4.350 0.003 0.000 0.264 106 T C 1.202 176.026 174.700 0.206 0.000 1.012 106 T CA 0.226 62.429 62.100 0.173 0.000 0.901 106 T CB 0.647 69.641 68.868 0.209 0.000 1.070 106 T HN 0.348 nan 8.240 nan 0.000 0.561 107 G N 0.840 109.705 108.800 0.109 0.000 2.143 107 G HA2 -0.231 3.731 3.960 0.003 0.000 0.248 107 G HA3 -0.231 3.731 3.960 0.003 0.000 0.248 107 G C -0.112 174.651 174.900 -0.228 0.000 0.991 107 G CA -0.146 44.926 45.100 -0.045 0.000 0.689 107 G HN 0.616 nan 8.290 nan 0.000 0.522 108 W N 1.025 122.378 121.300 0.089 0.000 1.658 108 W HA 0.391 5.039 4.660 -0.021 0.000 0.325 108 W C 1.514 178.105 176.519 0.120 0.000 0.833 108 W CA 0.003 57.406 57.345 0.097 0.000 2.665 108 W CB 0.337 29.870 29.460 0.121 0.000 1.615 108 W HN 0.386 nan 8.180 nan 0.000 0.589 109 E N -1.496 118.836 120.200 0.220 0.000 2.331 109 E HA -0.179 4.173 4.350 0.003 0.000 0.199 109 E C 1.392 178.105 176.600 0.188 0.000 1.008 109 E CA 1.406 57.938 56.400 0.220 0.000 0.843 109 E CB -0.394 29.447 29.700 0.236 0.000 0.761 109 E HN 0.092 nan 8.360 nan 0.000 0.507 110 T N 1.292 115.958 114.554 0.188 0.000 2.881 110 T HA -0.027 4.324 4.350 0.003 0.000 0.270 110 T C 1.580 176.367 174.700 0.146 0.000 1.068 110 T CA 0.879 63.083 62.100 0.172 0.000 1.131 110 T CB -0.095 68.876 68.868 0.171 0.000 0.871 110 T HN 0.209 nan 8.240 nan 0.000 0.479 111 L N 0.277 121.580 121.223 0.134 0.000 2.628 111 L HA 0.308 4.649 4.340 0.003 0.000 0.229 111 L C 1.075 177.863 176.870 -0.136 0.000 1.137 111 L CA -0.625 54.160 54.840 -0.093 0.000 0.909 111 L CB -0.099 41.744 42.059 -0.360 0.000 1.137 111 L HN 0.232 nan 8.230 nan 0.000 0.470 112 C N 1.456 120.787 119.300 0.051 0.000 2.633 112 C HA -0.017 4.445 4.460 0.003 0.000 0.415 112 C C 1.839 176.854 174.990 0.042 0.000 1.393 112 C CA -0.099 58.980 59.018 0.103 0.000 1.700 112 C CB 0.054 27.853 27.740 0.098 0.000 2.541 112 C HN 0.547 nan 8.230 nan 0.000 0.603 113 E N 2.162 122.403 120.200 0.067 0.000 2.427 113 E HA -0.060 4.292 4.350 0.003 0.000 0.196 113 E C 1.480 178.089 176.600 0.014 0.000 1.028 113 E CA 0.705 57.123 56.400 0.031 0.000 0.864 113 E CB 0.146 29.875 29.700 0.048 0.000 0.813 113 E HN 0.754 nan 8.360 nan 0.000 0.514 114 S N 1.216 116.926 115.700 0.016 0.000 2.582 114 S HA 0.011 4.483 4.470 0.003 0.000 0.234 114 S C 0.336 174.915 174.600 -0.035 0.000 0.961 114 S CA -0.288 57.910 58.200 -0.003 0.000 0.953 114 S CB -0.035 63.171 63.200 0.009 0.000 0.800 114 S HN 0.291 nan 8.310 nan 0.000 0.471 115 Q N 0.690 120.459 119.800 -0.052 0.000 2.396 115 Q HA 0.449 4.791 4.340 0.003 0.000 0.221 115 Q C -0.522 175.409 176.000 -0.114 0.000 1.025 115 Q CA -0.539 55.204 55.803 -0.100 0.000 0.946 115 Q CB 0.500 29.176 28.738 -0.103 0.000 1.224 115 Q HN -0.006 nan 8.270 nan 0.000 0.539 116 Q N 0.682 120.402 119.800 -0.133 0.000 2.387 116 Q HA 0.444 4.786 4.340 0.003 0.000 0.273 116 Q C -1.390 174.437 176.000 -0.288 0.000 1.089 116 Q CA -0.737 54.963 55.803 -0.173 0.000 0.824 116 Q CB 2.230 30.888 28.738 -0.133 0.000 1.367 116 Q HN 0.739 nan 8.270 nan 0.000 0.443 117 N N -0.250 118.180 118.700 -0.450 0.000 2.399 117 N HA 0.331 5.072 4.740 0.003 0.000 0.280 117 N C -1.219 173.999 175.510 -0.486 0.000 1.008 117 N CA -0.351 52.212 53.050 -0.812 0.000 0.894 117 N CB 1.525 39.022 38.487 -1.649 0.000 1.273 117 N HN 0.254 nan 8.380 nan 0.000 0.486 118 T N 1.202 115.617 114.554 -0.233 0.000 2.867 118 T HA 0.258 4.610 4.350 0.003 0.000 0.297 118 T C 1.382 176.185 174.700 0.172 0.000 0.989 118 T CA 0.783 62.908 62.100 0.042 0.000 1.159 118 T CB 0.341 69.371 68.868 0.269 0.000 0.928 118 T HN 0.842 nan 8.240 nan 0.000 0.538 119 G N 1.717 110.619 108.800 0.172 0.000 2.176 119 G HA2 -0.303 3.658 3.960 0.003 0.000 0.252 119 G HA3 -0.303 3.658 3.960 0.003 0.000 0.252 119 G C 0.043 175.149 174.900 0.344 0.000 1.024 119 G CA 0.779 46.059 45.100 0.301 0.000 0.755 119 G HN 0.832 nan 8.290 nan 0.000 0.507 120 Y N -0.893 119.357 120.300 -0.084 0.000 3.315 120 Y HA 0.220 4.772 4.550 0.005 0.000 0.189 120 Y C 2.246 177.912 175.900 -0.391 0.000 0.984 120 Y CA 1.375 59.288 58.100 -0.312 0.000 1.679 120 Y CB -0.151 38.208 38.460 -0.169 0.000 1.450 120 Y HN 0.565 nan 8.280 nan 0.000 0.351 121 S N -0.597 115.048 115.700 -0.091 0.000 2.523 121 S HA 0.427 4.899 4.470 0.003 0.000 0.217 121 S C -0.294 174.202 174.600 -0.173 0.000 0.996 121 S CA 0.044 58.167 58.200 -0.128 0.000 0.921 121 S CB 0.580 63.723 63.200 -0.095 0.000 0.829 121 S HN -0.016 nan 8.310 nan 0.000 0.495 122 V N 2.212 122.006 119.914 -0.200 0.000 3.049 122 V HA 0.415 4.537 4.120 0.003 0.000 0.309 122 V C -1.129 174.899 176.094 -0.109 0.000 1.148 122 V CA -1.216 60.937 62.300 -0.246 0.000 0.990 122 V CB 2.116 33.590 31.823 -0.583 0.000 1.039 122 V HN 0.282 nan 8.190 nan 0.000 0.430 123 N N 1.760 120.433 118.700 -0.046 0.000 2.479 123 N HA 0.370 5.112 4.740 0.003 0.000 0.257 123 N C 0.262 175.814 175.510 0.070 0.000 1.232 123 N CA 0.635 53.719 53.050 0.056 0.000 0.920 123 N CB 1.611 40.134 38.487 0.060 0.000 1.105 123 N HN 0.953 nan 8.380 nan 0.000 0.444 124 G N -0.443 108.425 108.800 0.113 0.000 3.122 124 G HA2 0.431 4.393 3.960 0.003 0.000 0.180 124 G HA3 0.431 4.393 3.960 0.003 0.000 0.180 124 G C 0.759 175.738 174.900 0.131 0.000 1.279 124 G CA -0.234 44.946 45.100 0.132 0.000 0.987 124 G HN 0.465 nan 8.290 nan 0.000 0.589 125 G N -1.432 107.454 108.800 0.143 0.000 2.848 125 G HA2 0.035 3.997 3.960 0.003 0.000 0.208 125 G HA3 0.035 3.997 3.960 0.003 0.000 0.208 125 G C 0.264 175.321 174.900 0.261 0.000 1.152 125 G CA -0.172 45.028 45.100 0.167 0.000 0.789 125 G HN 0.465 nan 8.290 nan 0.000 0.531 126 Y N 1.121 121.441 120.300 0.034 0.000 3.040 126 Y HA 0.437 4.989 4.550 0.003 0.000 0.392 126 Y C 0.993 176.894 175.900 0.003 0.000 1.105 126 Y CA -0.516 57.587 58.100 0.005 0.000 1.950 126 Y CB -0.163 38.292 38.460 -0.008 0.000 2.014 126 Y HN 0.295 nan 8.280 nan 0.000 0.433 127 A N -0.148 122.757 122.820 0.142 0.000 2.564 127 A HA 0.328 4.650 4.320 0.003 0.000 0.291 127 A C 0.207 177.814 177.584 0.037 0.000 1.102 127 A CA -0.817 51.274 52.037 0.091 0.000 0.660 127 A CB 1.012 20.081 19.000 0.114 0.000 1.283 127 A HN 0.408 nan 8.150 nan 0.000 0.430 128 E N -1.011 119.214 120.200 0.042 0.000 2.216 128 E HA 0.060 4.412 4.350 0.003 0.000 0.192 128 E C -0.826 175.578 176.600 -0.327 0.000 0.988 128 E CA 1.165 57.510 56.400 -0.093 0.000 0.834 128 E CB 0.072 29.782 29.700 0.016 0.000 0.772 128 E HN 0.514 nan 8.360 nan 0.000 0.479 129 Y N -0.789 119.533 120.300 0.037 0.000 2.553 129 Y HA 0.439 4.990 4.550 0.003 0.000 0.347 129 Y C -0.488 175.449 175.900 0.061 0.000 1.019 129 Y CA -1.101 57.026 58.100 0.045 0.000 1.032 129 Y CB 2.010 40.496 38.460 0.043 0.000 1.284 129 Y HN -0.358 nan 8.280 nan 0.000 0.466 130 V N 3.415 123.459 119.914 0.217 0.000 2.808 130 V HA 0.386 4.508 4.120 0.003 0.000 0.308 130 V C -0.555 175.655 176.094 0.193 0.000 1.099 130 V CA -1.031 61.378 62.300 0.182 0.000 0.920 130 V CB 2.225 34.142 31.823 0.157 0.000 1.014 130 V HN 0.618 nan 8.190 nan 0.000 0.425 131 L N 3.365 124.704 121.223 0.193 0.000 2.418 131 L HA 0.827 5.169 4.340 0.003 0.000 0.265 131 L C 0.379 177.430 176.870 0.301 0.000 1.143 131 L CA 0.088 55.052 54.840 0.207 0.000 0.809 131 L CB 1.515 43.684 42.059 0.184 0.000 1.124 131 L HN 0.906 nan 8.230 nan 0.000 0.456 132 A N 1.595 124.548 122.820 0.221 0.000 2.610 132 A HA 0.413 4.735 4.320 0.003 0.000 0.291 132 A C -1.702 175.828 177.584 -0.091 0.000 1.086 132 A CA -0.624 51.459 52.037 0.077 0.000 0.677 132 A CB 1.646 20.676 19.000 0.049 0.000 1.278 132 A HN 0.585 nan 8.150 nan 0.000 0.414 133 D N 1.203 121.356 120.400 -0.412 0.000 2.313 133 D HA 0.442 5.084 4.640 0.003 0.000 0.239 133 D C -1.746 174.512 176.300 -0.070 0.000 1.142 133 D CA -1.827 52.050 54.000 -0.205 0.000 0.847 133 D CB 1.486 42.116 40.800 -0.283 0.000 1.082 133 D HN 0.064 nan 8.370 nan 0.000 0.480 134 P HA -0.120 nan 4.420 nan 0.000 0.217 134 P C 0.766 178.051 177.300 -0.024 0.000 1.148 134 P CA 0.807 63.906 63.100 -0.001 0.000 0.828 134 P CB 0.302 32.008 31.700 0.010 0.000 0.783 135 N N -2.084 116.604 118.700 -0.020 0.000 2.512 135 N HA -0.095 4.647 4.740 0.003 0.000 0.183 135 N C 0.661 175.883 175.510 -0.479 0.000 1.073 135 N CA 1.041 53.978 53.050 -0.188 0.000 0.911 135 N CB -0.287 38.103 38.487 -0.161 0.000 0.964 135 N HN 0.359 nan 8.380 nan 0.000 0.447 136 Y N -0.917 119.334 120.300 -0.082 0.000 2.527 136 Y HA 0.298 4.849 4.550 0.002 0.000 0.247 136 Y C 0.638 176.510 175.900 -0.047 0.000 1.138 136 Y CA -0.465 57.595 58.100 -0.066 0.000 1.228 136 Y CB 0.410 38.812 38.460 -0.098 0.000 1.252 136 Y HN -0.267 nan 8.280 nan 0.000 0.531 137 V N 1.082 121.021 119.914 0.041 0.000 2.811 137 V HA 0.489 4.611 4.120 0.003 0.000 0.302 137 V C 0.732 176.849 176.094 0.040 0.000 1.063 137 V CA -0.127 62.199 62.300 0.044 0.000 1.088 137 V CB 0.851 32.691 31.823 0.028 0.000 0.982 137 V HN 0.352 nan 8.190 nan 0.000 0.485 138 G N 5.490 114.328 108.800 0.062 0.000 2.353 138 G HA2 0.499 4.461 3.960 0.003 0.000 0.284 138 G HA3 0.499 4.461 3.960 0.003 0.000 0.284 138 G C -0.776 174.151 174.900 0.044 0.000 1.172 138 G CA -0.559 44.573 45.100 0.054 0.000 0.854 138 G HN 0.581 nan 8.290 nan 0.000 0.485 139 I N 2.627 123.213 120.570 0.026 0.000 2.291 139 I HA 0.157 4.328 4.170 0.003 0.000 0.292 139 I C 0.625 176.752 176.117 0.016 0.000 1.064 139 I CA -0.157 61.155 61.300 0.020 0.000 1.269 139 I CB 1.016 39.020 38.000 0.006 0.000 1.418 139 I HN 0.243 nan 8.210 nan 0.000 0.485 140 L N 8.597 129.831 121.223 0.017 0.000 2.426 140 L HA 0.303 4.645 4.340 0.003 0.000 0.271 140 L C -1.787 175.063 176.870 -0.034 0.000 1.169 140 L CA -1.733 53.104 54.840 -0.004 0.000 0.836 140 L CB -0.135 41.917 42.059 -0.012 0.000 1.112 140 L HN 0.384 nan 8.230 nan 0.000 0.465 141 P HA 0.104 nan 4.420 nan 0.000 0.271 141 P C -0.316 176.936 177.300 -0.081 0.000 1.216 141 P CA -0.359 62.709 63.100 -0.053 0.000 0.771 141 P CB 0.954 32.625 31.700 -0.048 0.000 0.864 142 K N 1.961 122.318 120.400 -0.073 0.000 2.211 142 K HA -0.105 4.216 4.320 0.003 0.000 0.203 142 K C 1.470 178.011 176.600 -0.099 0.000 1.050 142 K CA 1.242 57.476 56.287 -0.087 0.000 0.945 142 K CB -0.174 32.293 32.500 -0.055 0.000 0.732 142 K HN 0.546 nan 8.250 nan 0.000 0.451 143 N N 0.384 119.035 118.700 -0.082 0.000 2.398 143 N HA -0.034 4.708 4.740 0.003 0.000 0.188 143 N C -0.090 175.369 175.510 -0.084 0.000 1.122 143 N CA 0.186 53.190 53.050 -0.076 0.000 0.866 143 N CB 0.267 38.719 38.487 -0.059 0.000 0.970 143 N HN -0.150 nan 8.380 nan 0.000 0.462 144 V N 1.192 121.044 119.914 -0.103 0.000 2.459 144 V HA 0.232 4.354 4.120 0.003 0.000 0.295 144 V C 0.208 176.211 176.094 -0.152 0.000 1.029 144 V CA -1.004 61.237 62.300 -0.097 0.000 0.874 144 V CB 1.947 33.729 31.823 -0.068 0.000 0.985 144 V HN 0.094 nan 8.190 nan 0.000 0.438 145 E N 2.881 123.009 120.200 -0.121 0.000 2.383 145 E HA 0.203 4.554 4.350 0.003 0.000 0.264 145 E C 0.387 176.936 176.600 -0.084 0.000 1.050 145 E CA -0.113 56.197 56.400 -0.149 0.000 0.896 145 E CB 0.847 30.512 29.700 -0.057 0.000 0.982 145 E HN 0.570 nan 8.360 nan 0.000 0.424 146 F N 1.459 121.377 119.950 -0.054 0.000 2.045 146 F HA -0.365 4.164 4.527 0.002 0.000 0.297 146 F C 2.465 178.246 175.800 -0.033 0.000 1.114 146 F CA 1.535 59.496 58.000 -0.065 0.000 1.207 146 F CB -0.362 38.580 39.000 -0.096 0.000 0.964 146 F HN 0.608 nan 8.300 nan 0.000 0.486 147 A N -0.784 122.151 122.820 0.193 0.000 1.940 147 A HA -0.263 4.059 4.320 0.003 0.000 0.219 147 A C 2.061 179.688 177.584 0.072 0.000 1.176 147 A CA 2.037 54.135 52.037 0.101 0.000 0.631 147 A CB -0.830 18.211 19.000 0.068 0.000 0.814 147 A HN 0.534 nan 8.150 nan 0.000 0.446 148 E N -0.112 120.121 120.200 0.055 0.000 2.107 148 E HA -0.095 4.257 4.350 0.003 0.000 0.191 148 E C 1.742 178.371 176.600 0.049 0.000 0.982 148 E CA 1.202 57.623 56.400 0.036 0.000 0.809 148 E CB -0.162 29.542 29.700 0.008 0.000 0.756 148 E HN 0.779 nan 8.360 nan 0.000 0.459 149 I N -1.096 119.506 120.570 0.053 0.000 3.419 149 I HA 0.120 4.292 4.170 0.003 0.000 0.286 149 I C 2.349 178.522 176.117 0.093 0.000 1.268 149 I CA 0.376 61.714 61.300 0.063 0.000 1.414 149 I CB -0.283 37.742 38.000 0.042 0.000 1.074 149 I HN -0.008 nan 8.210 nan 0.000 0.457 150 A N 2.894 125.777 122.820 0.106 0.000 1.869 150 A HA -0.144 4.178 4.320 0.003 0.000 0.218 150 A C 0.237 177.887 177.584 0.110 0.000 1.203 150 A CA 2.100 54.201 52.037 0.108 0.000 0.638 150 A CB -2.066 16.990 19.000 0.094 0.000 0.831 150 A HN 0.337 nan 8.150 nan 0.000 0.450 151 P HA -0.122 nan 4.420 nan 0.000 0.219 151 P C 0.944 178.321 177.300 0.128 0.000 1.146 151 P CA 0.842 64.019 63.100 0.129 0.000 0.808 151 P CB -0.123 31.668 31.700 0.151 0.000 0.779 152 I N -1.389 119.254 120.570 0.122 0.000 2.614 152 I HA -0.146 4.026 4.170 0.003 0.000 0.258 152 I C 2.028 178.215 176.117 0.117 0.000 1.189 152 I CA 1.017 62.392 61.300 0.125 0.000 1.462 152 I CB -1.018 37.059 38.000 0.128 0.000 1.092 152 I HN -0.067 nan 8.210 nan 0.000 0.442 153 L N -1.152 120.148 121.223 0.128 0.000 2.353 153 L HA -0.243 4.099 4.340 0.003 0.000 0.220 153 L C 2.064 179.045 176.870 0.185 0.000 1.133 153 L CA 1.489 56.419 54.840 0.150 0.000 0.798 153 L CB -0.880 41.274 42.059 0.158 0.000 0.922 153 L HN 0.484 nan 8.230 nan 0.000 0.445 154 C N -2.721 116.685 119.300 0.176 0.000 3.071 154 C HA 0.329 4.791 4.460 0.003 0.000 0.408 154 C C 2.805 177.868 174.990 0.122 0.000 1.708 154 C CA 0.480 59.616 59.018 0.197 0.000 2.195 154 C CB -0.391 27.545 27.740 0.325 0.000 2.436 154 C HN 0.406 nan 8.230 nan 0.000 0.572 155 A N 0.988 123.883 122.820 0.125 0.000 1.883 155 A HA 0.061 4.383 4.320 0.003 0.000 0.217 155 A C 2.216 179.819 177.584 0.032 0.000 1.186 155 A CA 2.767 54.861 52.037 0.093 0.000 0.624 155 A CB -1.504 17.576 19.000 0.133 0.000 0.822 155 A HN 0.862 nan 8.150 nan 0.000 0.444 156 G N -0.456 108.371 108.800 0.045 0.000 2.434 156 G HA2 -0.108 3.854 3.960 0.003 0.000 0.214 156 G HA3 -0.108 3.854 3.960 0.003 0.000 0.214 156 G C 1.538 176.298 174.900 -0.233 0.000 1.202 156 G CA 1.628 46.709 45.100 -0.030 0.000 0.788 156 G HN 0.442 nan 8.290 nan 0.000 0.539 157 V N 0.937 120.809 119.914 -0.069 0.000 2.287 157 V HA -0.212 3.910 4.120 0.003 0.000 0.248 157 V C 3.026 179.090 176.094 -0.050 0.000 1.053 157 V CA 2.442 64.726 62.300 -0.027 0.000 1.027 157 V CB -1.487 30.367 31.823 0.052 0.000 0.646 157 V HN 0.362 nan 8.190 nan 0.000 0.447 158 T N 0.159 114.688 114.554 -0.042 0.000 2.607 158 T HA -0.211 4.141 4.350 0.003 0.000 0.267 158 T C 1.987 176.623 174.700 -0.107 0.000 1.049 158 T CA 1.956 64.022 62.100 -0.057 0.000 1.162 158 T CB -0.463 68.385 68.868 -0.034 0.000 0.863 158 T HN 0.242 nan 8.240 nan 0.000 0.424 159 V N 0.421 120.259 119.914 -0.127 0.000 2.392 159 V HA -0.169 3.953 4.120 0.003 0.000 0.249 159 V C 2.076 178.034 176.094 -0.227 0.000 1.059 159 V CA 1.733 63.943 62.300 -0.149 0.000 1.051 159 V CB -0.609 31.145 31.823 -0.115 0.000 0.658 159 V HN 0.560 nan 8.190 nan 0.000 0.455 160 Y N 1.639 121.613 120.300 -0.544 0.000 2.145 160 Y HA -0.242 4.313 4.550 0.010 0.000 0.286 160 Y C 2.466 178.181 175.900 -0.309 0.000 1.145 160 Y CA 2.403 60.131 58.100 -0.619 0.000 1.148 160 Y CB -0.386 37.517 38.460 -0.929 0.000 0.981 160 Y HN 0.212 nan 8.280 nan 0.000 0.507 161 K N 0.364 120.531 120.400 -0.390 0.000 2.148 161 K HA -0.015 4.306 4.320 0.003 0.000 0.204 161 K C 2.270 178.713 176.600 -0.261 0.000 1.050 161 K CA 1.617 57.680 56.287 -0.374 0.000 0.942 161 K CB -1.064 31.319 32.500 -0.196 0.000 0.724 161 K HN 0.412 nan 8.250 nan 0.000 0.446 162 G N 0.698 109.379 108.800 -0.198 0.000 2.402 162 G HA2 -0.184 3.778 3.960 0.003 0.000 0.216 162 G HA3 -0.184 3.778 3.960 0.003 0.000 0.216 162 G C 1.502 176.313 174.900 -0.147 0.000 1.162 162 G CA 0.848 45.863 45.100 -0.141 0.000 0.777 162 G HN 0.302 nan 8.290 nan 0.000 0.539 163 L N -0.221 120.895 121.223 -0.178 0.000 2.131 163 L HA -0.036 4.305 4.340 0.003 0.000 0.210 163 L C 2.912 179.683 176.870 -0.165 0.000 1.092 163 L CA 1.104 55.858 54.840 -0.144 0.000 0.759 163 L CB -0.191 41.794 42.059 -0.123 0.000 0.903 163 L HN 0.180 nan 8.230 nan 0.000 0.435 164 K N -0.760 119.484 120.400 -0.261 0.000 2.103 164 K HA -0.130 4.192 4.320 0.003 0.000 0.204 164 K C 2.139 178.663 176.600 -0.126 0.000 1.052 164 K CA 0.757 56.905 56.287 -0.232 0.000 0.945 164 K CB 0.038 32.321 32.500 -0.363 0.000 0.722 164 K HN 0.197 nan 8.250 nan 0.000 0.443 165 Q N 0.015 119.754 119.800 -0.103 0.000 2.364 165 Q HA -0.073 4.269 4.340 0.003 0.000 0.207 165 Q C 1.850 177.826 176.000 -0.040 0.000 0.970 165 Q CA 1.133 56.914 55.803 -0.036 0.000 0.888 165 Q CB -0.033 28.699 28.738 -0.009 0.000 0.951 165 Q HN 0.245 nan 8.270 nan 0.000 0.469 166 T N 1.037 115.558 114.554 -0.056 0.000 2.857 166 T HA -0.077 4.274 4.350 0.003 0.000 0.266 166 T C 0.615 175.298 174.700 -0.029 0.000 1.048 166 T CA 0.687 62.765 62.100 -0.037 0.000 1.139 166 T CB 0.056 68.902 68.868 -0.036 0.000 0.874 166 T HN 0.357 nan 8.240 nan 0.000 0.455 167 N N 0.028 118.703 118.700 -0.041 0.000 2.850 167 N HA -0.129 4.613 4.740 0.003 0.000 0.249 167 N C -0.132 175.364 175.510 -0.024 0.000 1.060 167 N CA 0.737 53.764 53.050 -0.039 0.000 0.825 167 N CB -1.510 36.948 38.487 -0.050 0.000 1.132 167 N HN 0.545 nan 8.380 nan 0.000 0.564 168 A N 0.664 123.476 122.820 -0.013 0.000 2.450 168 A HA 0.504 4.826 4.320 0.003 0.000 0.255 168 A C 0.739 178.298 177.584 -0.041 0.000 1.096 168 A CA 0.067 52.101 52.037 -0.004 0.000 0.778 168 A CB 0.465 19.482 19.000 0.030 0.000 1.031 168 A HN 0.276 nan 8.150 nan 0.000 0.494 169 R N 2.231 122.690 120.500 -0.068 0.000 2.674 169 R HA 0.485 4.827 4.340 0.003 0.000 0.266 169 R C -2.698 173.541 176.300 -0.101 0.000 1.016 169 R CA -1.896 54.161 56.100 -0.071 0.000 1.062 169 R CB 0.250 30.511 30.300 -0.065 0.000 1.142 169 R HN 0.403 nan 8.270 nan 0.000 0.517 170 P HA -0.081 nan 4.420 nan 0.000 0.263 170 P C 0.454 177.667 177.300 -0.144 0.000 1.175 170 P CA 1.449 64.478 63.100 -0.118 0.000 0.761 170 P CB 0.486 32.138 31.700 -0.082 0.000 0.794 171 G N 1.268 109.940 108.800 -0.214 0.000 2.268 171 G HA2 -0.241 3.721 3.960 0.003 0.000 0.240 171 G HA3 -0.241 3.721 3.960 0.003 0.000 0.240 171 G C 0.268 175.103 174.900 -0.109 0.000 1.010 171 G CA -0.225 44.779 45.100 -0.160 0.000 0.618 171 G HN 0.566 nan 8.290 nan 0.000 0.516 172 Q N -1.121 118.559 119.800 -0.199 0.000 2.316 172 Q HA 0.532 4.874 4.340 0.003 0.000 0.215 172 Q C -0.498 175.515 176.000 0.021 0.000 1.020 172 Q CA -0.588 55.060 55.803 -0.258 0.000 0.970 172 Q CB 0.787 29.231 28.738 -0.490 0.000 1.187 172 Q HN 0.385 nan 8.270 nan 0.000 0.546 173 W N 0.299 121.817 121.300 0.363 0.000 2.551 173 W HA 0.542 5.202 4.660 0.000 0.000 0.330 173 W C -0.868 175.780 176.519 0.214 0.000 1.063 173 W CA -0.435 57.101 57.345 0.317 0.000 1.222 173 W CB 1.391 31.021 29.460 0.283 0.000 1.349 173 W HN 0.223 nan 8.180 nan 0.000 0.536 174 V N 3.336 123.492 119.914 0.404 0.000 2.638 174 V HA 0.829 4.950 4.120 0.003 0.000 0.306 174 V C -0.883 175.354 176.094 0.239 0.000 1.052 174 V CA -0.885 61.557 62.300 0.237 0.000 0.885 174 V CB 1.385 33.279 31.823 0.118 0.000 0.999 174 V HN 0.593 nan 8.190 nan 0.000 0.424 175 A N 7.728 130.637 122.820 0.148 0.000 2.260 175 A HA 0.801 5.123 4.320 0.003 0.000 0.314 175 A C -0.532 177.082 177.584 0.051 0.000 1.257 175 A CA -0.485 51.612 52.037 0.101 0.000 0.871 175 A CB 0.334 19.358 19.000 0.040 0.000 1.166 175 A HN 0.824 nan 8.150 nan 0.000 0.522 176 I N 2.536 123.139 120.570 0.056 0.000 2.330 176 I HA 0.237 4.409 4.170 0.003 0.000 0.289 176 I C 0.505 176.632 176.117 0.017 0.000 1.001 176 I CA -0.213 61.102 61.300 0.025 0.000 1.193 176 I CB 1.817 39.841 38.000 0.041 0.000 1.345 176 I HN 0.563 nan 8.210 nan 0.000 0.461 177 S N 5.482 121.173 115.700 -0.015 0.000 2.422 177 S HA 0.703 5.175 4.470 0.003 0.000 0.298 177 S C 0.107 174.708 174.600 0.003 0.000 1.118 177 S CA -0.075 58.120 58.200 -0.010 0.000 1.083 177 S CB 0.503 63.679 63.200 -0.039 0.000 0.971 177 S HN 1.049 nan 8.310 nan 0.000 0.478 178 G N 4.939 113.757 108.800 0.030 0.000 3.035 178 G HA2 -0.089 3.873 3.960 0.003 0.000 0.674 178 G HA3 -0.089 3.873 3.960 0.003 0.000 0.674 178 G C -0.558 174.379 174.900 0.061 0.000 1.159 178 G CA -0.647 44.480 45.100 0.045 0.000 1.098 178 G HN 0.694 nan 8.290 nan 0.000 0.473 179 I N 2.989 123.605 120.570 0.076 0.000 2.682 179 I HA 0.356 4.528 4.170 0.003 0.000 0.302 179 I C 1.347 177.539 176.117 0.125 0.000 1.180 179 I CA 0.422 61.785 61.300 0.105 0.000 1.146 179 I CB -0.369 37.691 38.000 0.099 0.000 1.756 179 I HN 0.551 nan 8.210 nan 0.000 0.559 180 G N 1.237 110.118 108.800 0.135 0.000 3.227 180 G HA2 0.418 4.380 3.960 0.003 0.000 0.171 180 G HA3 0.418 4.380 3.960 0.003 0.000 0.171 180 G C 1.082 176.117 174.900 0.225 0.000 1.463 180 G CA 0.361 45.542 45.100 0.134 0.000 1.016 180 G HN 0.342 nan 8.290 nan 0.000 0.594 181 G N -0.232 108.693 108.800 0.208 0.000 2.433 181 G HA2 -0.088 3.874 3.960 0.003 0.000 0.216 181 G HA3 -0.088 3.874 3.960 0.003 0.000 0.216 181 G C 1.761 176.866 174.900 0.343 0.000 1.186 181 G CA 1.065 46.338 45.100 0.287 0.000 0.779 181 G HN 0.267 nan 8.290 nan 0.000 0.543 182 L N 1.230 122.576 121.223 0.204 0.000 2.044 182 L HA 0.185 4.526 4.340 0.003 0.000 0.205 182 L C 3.122 180.050 176.870 0.096 0.000 1.075 182 L CA 1.830 56.742 54.840 0.121 0.000 0.747 182 L CB -1.011 41.095 42.059 0.079 0.000 0.903 182 L HN 0.246 nan 8.230 nan 0.000 0.435 183 G N -1.046 107.829 108.800 0.125 0.000 2.418 183 G HA2 -0.313 3.648 3.960 0.003 0.000 0.217 183 G HA3 -0.313 3.648 3.960 0.003 0.000 0.217 183 G C 1.537 176.509 174.900 0.119 0.000 1.158 183 G CA 1.050 46.212 45.100 0.104 0.000 0.771 183 G HN 0.635 nan 8.290 nan 0.000 0.545 184 H N -0.245 118.865 119.070 0.067 0.000 2.457 184 H HA 0.096 4.654 4.556 0.004 0.000 0.294 184 H C 2.252 177.622 175.328 0.071 0.000 1.064 184 H CA 1.257 57.343 56.048 0.064 0.000 1.330 184 H CB -0.654 29.146 29.762 0.063 0.000 1.395 184 H HN 0.196 nan 8.280 nan 0.000 0.541 185 V N 1.187 120.763 119.914 -0.563 0.000 2.788 185 V HA 0.056 4.177 4.120 0.003 0.000 0.251 185 V C 2.819 178.923 176.094 0.015 0.000 1.068 185 V CA 1.127 63.204 62.300 -0.371 0.000 1.090 185 V CB -0.730 30.919 31.823 -0.290 0.000 0.710 185 V HN 0.641 nan 8.190 nan 0.000 0.467 186 A N -0.462 122.372 122.820 0.023 0.000 1.969 186 A HA -0.121 4.201 4.320 0.003 0.000 0.218 186 A C 2.275 179.895 177.584 0.061 0.000 1.169 186 A CA 1.833 53.911 52.037 0.067 0.000 0.635 186 A CB -0.516 18.497 19.000 0.020 0.000 0.810 186 A HN 0.365 nan 8.150 nan 0.000 0.445 187 V N 0.120 120.054 119.914 0.032 0.000 2.392 187 V HA -0.332 3.790 4.120 0.003 0.000 0.249 187 V C 2.620 178.712 176.094 -0.003 0.000 1.059 187 V CA 2.307 64.623 62.300 0.027 0.000 1.051 187 V CB -0.885 30.963 31.823 0.040 0.000 0.658 187 V HN 0.656 nan 8.190 nan 0.000 0.455 188 Q N -1.508 118.270 119.800 -0.037 0.000 2.083 188 Q HA -0.157 4.185 4.340 0.003 0.000 0.198 188 Q C 2.219 178.121 176.000 -0.164 0.000 0.969 188 Q CA 1.749 57.486 55.803 -0.111 0.000 0.838 188 Q CB -0.230 28.398 28.738 -0.182 0.000 0.900 188 Q HN 0.679 nan 8.270 nan 0.000 0.436 189 Y N 0.603 120.815 120.300 -0.146 0.000 2.242 189 Y HA -0.203 4.348 4.550 0.003 0.000 0.291 189 Y C 2.465 178.272 175.900 -0.156 0.000 1.137 189 Y CA 1.075 59.036 58.100 -0.231 0.000 1.181 189 Y CB -0.312 38.015 38.460 -0.221 0.000 0.989 189 Y HN 0.148 nan 8.280 nan 0.000 0.527 190 A N 0.217 123.067 122.820 0.049 0.000 1.902 190 A HA -0.189 4.132 4.320 0.003 0.000 0.217 190 A C 2.248 179.807 177.584 -0.041 0.000 1.181 190 A CA 1.503 53.542 52.037 0.003 0.000 0.623 190 A CB -0.349 18.655 19.000 0.007 0.000 0.818 190 A HN 0.209 nan 8.150 nan 0.000 0.443 191 R N -0.264 120.205 120.500 -0.052 0.000 2.066 191 R HA -0.015 4.326 4.340 0.003 0.000 0.232 191 R C 2.305 178.572 176.300 -0.055 0.000 1.131 191 R CA 1.424 57.478 56.100 -0.075 0.000 0.955 191 R CB -1.497 28.764 30.300 -0.065 0.000 0.851 191 R HN 0.509 nan 8.270 nan 0.000 0.432 192 A N 0.314 123.117 122.820 -0.027 0.000 2.178 192 A HA -0.051 4.271 4.320 0.003 0.000 0.218 192 A C 1.804 179.459 177.584 0.118 0.000 1.157 192 A CA 1.048 53.121 52.037 0.060 0.000 0.689 192 A CB -0.359 18.718 19.000 0.129 0.000 0.787 192 A HN 0.222 nan 8.150 nan 0.000 0.465 193 M N -1.350 118.279 119.600 0.048 0.000 2.383 193 M HA 0.226 4.708 4.480 0.003 0.000 0.247 193 M C 1.173 177.460 176.300 -0.022 0.000 1.117 193 M CA 0.684 56.018 55.300 0.056 0.000 0.995 193 M CB 0.488 33.114 32.600 0.043 0.000 1.480 193 M HN 0.541 nan 8.290 nan 0.000 0.485 194 G N 1.453 110.211 108.800 -0.070 0.000 2.143 194 G HA2 -0.234 3.727 3.960 0.003 0.000 0.248 194 G HA3 -0.234 3.727 3.960 0.003 0.000 0.248 194 G C -0.120 174.622 174.900 -0.264 0.000 0.991 194 G CA -0.097 44.913 45.100 -0.150 0.000 0.689 194 G HN 0.423 nan 8.290 nan 0.000 0.522 195 L N 0.529 121.608 121.223 -0.241 0.000 2.360 195 L HA 0.564 4.906 4.340 0.003 0.000 0.271 195 L C 0.634 177.239 176.870 -0.442 0.000 1.057 195 L CA -1.356 53.303 54.840 -0.302 0.000 0.803 195 L CB 0.934 42.913 42.059 -0.132 0.000 1.207 195 L HN 0.073 nan 8.230 nan 0.000 0.445 196 H N 1.328 120.126 119.070 -0.453 0.000 2.580 196 H HA 0.341 4.899 4.556 0.003 0.000 0.322 196 H C -0.689 174.371 175.328 -0.448 0.000 1.082 196 H CA -0.311 55.253 56.048 -0.806 0.000 1.383 196 H CB 1.902 30.476 29.762 -1.981 0.000 1.450 196 H HN 0.172 nan 8.280 nan 0.000 0.505 197 V N 2.377 122.239 119.914 -0.086 0.000 2.417 197 V HA 0.464 4.586 4.120 0.003 0.000 0.291 197 V C 0.194 176.530 176.094 0.404 0.000 1.024 197 V CA -0.888 61.519 62.300 0.178 0.000 0.861 197 V CB 1.425 33.300 31.823 0.087 0.000 0.985 197 V HN 0.885 nan 8.190 nan 0.000 0.436 198 A N 4.085 127.166 122.820 0.434 0.000 2.273 198 A HA 0.878 5.200 4.320 0.003 0.000 0.315 198 A C 0.077 177.759 177.584 0.163 0.000 1.256 198 A CA -0.347 51.871 52.037 0.302 0.000 0.851 198 A CB 0.914 20.027 19.000 0.189 0.000 1.172 198 A HN 1.223 nan 8.150 nan 0.000 0.508 199 A N 2.723 125.618 122.820 0.125 0.000 2.305 199 A HA 0.768 5.090 4.320 0.003 0.000 0.322 199 A C -0.677 176.944 177.584 0.062 0.000 1.187 199 A CA -0.328 51.761 52.037 0.087 0.000 0.825 199 A CB 0.219 19.271 19.000 0.087 0.000 1.164 199 A HN 0.713 nan 8.150 nan 0.000 0.498 200 I N 2.152 122.751 120.570 0.048 0.000 2.466 200 I HA 0.501 4.672 4.170 0.003 0.000 0.289 200 I C -0.169 175.972 176.117 0.039 0.000 1.026 200 I CA 0.030 61.352 61.300 0.036 0.000 1.078 200 I CB 1.999 40.013 38.000 0.022 0.000 1.249 200 I HN 0.733 nan 8.210 nan 0.000 0.429 201 D N 3.725 124.149 120.400 0.039 0.000 2.921 201 D HA 0.474 5.116 4.640 0.003 0.000 0.329 201 D C -0.340 175.982 176.300 0.037 0.000 1.293 201 D CA -0.349 53.676 54.000 0.042 0.000 0.964 201 D CB 2.003 42.832 40.800 0.048 0.000 1.435 201 D HN 0.464 nan 8.370 nan 0.000 0.548 202 I N -1.518 119.075 120.570 0.038 0.000 4.050 202 I HA 0.463 4.635 4.170 0.003 0.000 0.327 202 I C -0.341 175.794 176.117 0.030 0.000 1.473 202 I CA -0.291 61.029 61.300 0.033 0.000 1.124 202 I CB 0.736 38.758 38.000 0.036 0.000 1.129 202 I HN -0.061 nan 8.210 nan 0.000 0.428 203 D N 0.864 121.283 120.400 0.031 0.000 2.936 203 D HA 0.172 4.814 4.640 0.003 0.000 0.238 203 D C 0.257 176.574 176.300 0.028 0.000 1.248 203 D CA -0.292 53.725 54.000 0.028 0.000 0.903 203 D CB 2.028 42.844 40.800 0.027 0.000 1.544 203 D HN -0.061 nan 8.370 nan 0.000 0.543 204 D N 2.374 122.789 120.400 0.025 0.000 2.182 204 D HA -0.109 4.532 4.640 0.003 0.000 0.201 204 D C 1.720 178.037 176.300 0.027 0.000 0.986 204 D CA 1.280 55.296 54.000 0.026 0.000 0.847 204 D CB 0.083 40.895 40.800 0.021 0.000 0.942 204 D HN 0.534 nan 8.370 nan 0.000 0.467 205 A N 0.831 123.665 122.820 0.024 0.000 1.930 205 A HA -0.179 4.143 4.320 0.003 0.000 0.217 205 A C 2.068 179.672 177.584 0.032 0.000 1.175 205 A CA 1.268 53.319 52.037 0.025 0.000 0.627 205 A CB -0.260 18.750 19.000 0.016 0.000 0.815 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 K N -0.646 119.775 120.400 0.035 0.000 2.155 206 K HA 0.061 4.383 4.320 0.003 0.000 0.203 206 K C 1.512 178.144 176.600 0.054 0.000 1.052 206 K CA 0.601 56.915 56.287 0.044 0.000 0.948 206 K CB -0.102 32.425 32.500 0.045 0.000 0.728 206 K HN 0.266 nan 8.250 nan 0.000 0.448 207 L N 0.950 122.202 121.223 0.048 0.000 2.179 207 L HA -0.079 4.262 4.340 0.003 0.000 0.208 207 L C 2.252 179.153 176.870 0.052 0.000 1.096 207 L CA 1.611 56.482 54.840 0.052 0.000 0.779 207 L CB -0.791 41.294 42.059 0.045 0.000 0.922 207 L HN 0.168 nan 8.230 nan 0.000 0.443 208 E N 0.375 120.603 120.200 0.046 0.000 2.150 208 E HA -0.205 4.146 4.350 0.003 0.000 0.193 208 E C 2.095 178.725 176.600 0.050 0.000 0.985 208 E CA 0.855 57.281 56.400 0.044 0.000 0.814 208 E CB -0.235 29.487 29.700 0.036 0.000 0.752 208 E HN 0.254 nan 8.360 nan 0.000 0.466 209 L N 0.126 121.382 121.223 0.056 0.000 2.056 209 L HA 0.050 4.392 4.340 0.003 0.000 0.207 209 L C 2.184 179.102 176.870 0.080 0.000 1.078 209 L CA 2.108 56.988 54.840 0.067 0.000 0.749 209 L CB -0.957 41.143 42.059 0.069 0.000 0.901 209 L HN 0.154 nan 8.230 nan 0.000 0.433 210 A N -0.218 122.651 122.820 0.082 0.000 1.877 210 A HA -0.269 4.053 4.320 0.003 0.000 0.216 210 A C 2.527 180.154 177.584 0.072 0.000 1.186 210 A CA 1.901 53.988 52.037 0.085 0.000 0.620 210 A CB -0.691 18.359 19.000 0.084 0.000 0.822 210 A HN 0.525 nan 8.150 nan 0.000 0.443 211 R N -0.094 120.445 120.500 0.065 0.000 2.083 211 R HA -0.160 4.182 4.340 0.003 0.000 0.237 211 R C 2.114 178.444 176.300 0.050 0.000 1.137 211 R CA 2.004 58.140 56.100 0.059 0.000 0.951 211 R CB -0.287 30.046 30.300 0.054 0.000 0.851 211 R HN 0.498 nan 8.270 nan 0.000 0.434 212 K N 0.090 120.519 120.400 0.048 0.000 2.152 212 K HA -0.116 4.206 4.320 0.003 0.000 0.206 212 K C 1.696 178.318 176.600 0.038 0.000 1.048 212 K CA 1.232 57.544 56.287 0.041 0.000 0.933 212 K CB -0.034 32.492 32.500 0.043 0.000 0.721 212 K HN 0.284 nan 8.250 nan 0.000 0.447 213 L N -0.743 120.508 121.223 0.047 0.000 2.591 213 L HA 0.109 4.451 4.340 0.003 0.000 0.228 213 L C 1.048 177.931 176.870 0.021 0.000 1.133 213 L CA 0.305 55.166 54.840 0.036 0.000 0.880 213 L CB 0.384 42.476 42.059 0.055 0.000 1.033 213 L HN 0.457 nan 8.230 nan 0.000 0.450 214 G N -0.524 108.292 108.800 0.027 0.000 2.205 214 G HA2 -0.167 3.794 3.960 0.003 0.000 0.180 214 G HA3 -0.167 3.794 3.960 0.003 0.000 0.180 214 G C 0.343 175.264 174.900 0.035 0.000 1.004 214 G CA -0.223 44.888 45.100 0.018 0.000 0.670 214 G HN 0.365 nan 8.290 nan 0.000 0.496 215 A N 0.644 123.500 122.820 0.060 0.000 2.450 215 A HA 0.722 5.044 4.320 0.003 0.000 0.255 215 A C 1.402 179.056 177.584 0.117 0.000 1.096 215 A CA 1.213 53.308 52.037 0.097 0.000 0.778 215 A CB 0.600 19.663 19.000 0.105 0.000 1.031 215 A HN 0.797 nan 8.150 nan 0.000 0.494 216 S N 0.882 116.688 115.700 0.176 0.000 2.421 216 S HA 0.093 4.565 4.470 0.003 0.000 0.224 216 S C 0.352 175.095 174.600 0.238 0.000 1.035 216 S CA 0.353 58.680 58.200 0.212 0.000 0.953 216 S CB -0.161 63.201 63.200 0.269 0.000 0.810 216 S HN 0.644 nan 8.310 nan 0.000 0.497 217 L N 1.529 122.921 121.223 0.282 0.000 2.341 217 L HA 0.611 4.953 4.340 0.003 0.000 0.278 217 L C -0.739 176.200 176.870 0.115 0.000 1.005 217 L CA 0.206 55.143 54.840 0.161 0.000 0.818 217 L CB 1.922 44.033 42.059 0.087 0.000 1.259 217 L HN -0.172 nan 8.230 nan 0.000 0.418 218 T N 4.310 118.907 114.554 0.071 0.000 2.812 218 T HA 0.738 5.090 4.350 0.003 0.000 0.282 218 T C -1.395 173.326 174.700 0.035 0.000 0.990 218 T CA -0.305 61.830 62.100 0.058 0.000 0.960 218 T CB 1.037 69.940 68.868 0.057 0.000 0.948 218 T HN 0.379 nan 8.240 nan 0.000 0.438 219 V N 5.434 125.366 119.914 0.031 0.000 2.577 219 V HA 0.504 4.626 4.120 0.003 0.000 0.303 219 V C -0.235 175.873 176.094 0.022 0.000 1.042 219 V CA -1.157 61.154 62.300 0.018 0.000 0.872 219 V CB 1.950 33.776 31.823 0.006 0.000 0.998 219 V HN 0.770 nan 8.190 nan 0.000 0.423 220 N N 3.267 121.978 118.700 0.019 0.000 2.462 220 N HA 0.351 5.093 4.740 0.003 0.000 0.242 220 N C 0.833 176.354 175.510 0.018 0.000 1.010 220 N CA 0.112 53.175 53.050 0.021 0.000 0.939 220 N CB 2.025 40.524 38.487 0.021 0.000 1.127 220 N HN 0.800 nan 8.380 nan 0.000 0.509 221 A N 4.356 127.189 122.820 0.021 0.000 2.178 221 A HA -0.058 4.263 4.320 0.003 0.000 0.218 221 A C 1.811 179.407 177.584 0.021 0.000 1.157 221 A CA 0.859 52.908 52.037 0.021 0.000 0.689 221 A CB -0.008 19.007 19.000 0.026 0.000 0.787 221 A HN 0.578 nan 8.150 nan 0.000 0.465 222 R N -0.620 119.893 120.500 0.021 0.000 2.280 222 R HA 0.087 4.429 4.340 0.003 0.000 0.195 222 R C 1.311 177.620 176.300 0.015 0.000 0.935 222 R CA 0.783 56.895 56.100 0.019 0.000 1.033 222 R CB -0.108 30.205 30.300 0.020 0.000 0.964 222 R HN 0.756 nan 8.270 nan 0.000 0.489 223 Q N 0.020 119.828 119.800 0.014 0.000 2.402 223 Q HA 0.067 4.409 4.340 0.003 0.000 0.231 223 Q C -0.095 175.910 176.000 0.008 0.000 0.888 223 Q CA 0.361 56.170 55.803 0.011 0.000 0.938 223 Q CB 0.988 29.733 28.738 0.011 0.000 1.086 223 Q HN 0.372 nan 8.270 nan 0.000 0.543 224 E N 0.056 120.261 120.200 0.008 0.000 2.433 224 E HA 0.235 4.586 4.350 0.003 0.000 0.278 224 E C -1.421 175.182 176.600 0.004 0.000 0.976 224 E CA -0.912 55.491 56.400 0.004 0.000 0.793 224 E CB 0.985 30.685 29.700 0.000 0.000 1.311 224 E HN -0.239 nan 8.360 nan 0.000 0.460 225 D N 1.648 122.049 120.400 0.001 0.000 2.363 225 D HA 0.103 4.745 4.640 0.003 0.000 0.263 225 D C -1.587 174.711 176.300 -0.003 0.000 1.258 225 D CA -2.110 51.891 54.000 0.002 0.000 0.907 225 D CB 1.242 42.042 40.800 -0.001 0.000 1.107 225 D HN 0.159 nan 8.370 nan 0.000 0.495 226 P HA -0.152 nan 4.420 nan 0.000 0.215 226 P C 1.613 178.903 177.300 -0.016 0.000 1.153 226 P CA 0.468 63.565 63.100 -0.005 0.000 0.853 226 P CB 0.332 32.034 31.700 0.004 0.000 0.788 227 V N 1.379 121.286 119.914 -0.011 0.000 2.237 227 V HA -0.268 3.854 4.120 0.003 0.000 0.245 227 V C 2.460 178.536 176.094 -0.030 0.000 1.046 227 V CA 2.453 64.742 62.300 -0.018 0.000 1.007 227 V CB -1.674 30.146 31.823 -0.005 0.000 0.638 227 V HN 0.299 nan 8.190 nan 0.000 0.445 228 E N 1.201 121.387 120.200 -0.023 0.000 2.338 228 E HA -0.104 4.248 4.350 0.003 0.000 0.197 228 E C 1.999 178.574 176.600 -0.042 0.000 1.007 228 E CA 1.188 57.570 56.400 -0.030 0.000 0.849 228 E CB -0.329 29.358 29.700 -0.021 0.000 0.774 228 E HN 0.534 nan 8.360 nan 0.000 0.506 229 A N 1.791 124.587 122.820 -0.041 0.000 1.872 229 A HA -0.061 4.261 4.320 0.003 0.000 0.214 229 A C 2.240 179.775 177.584 -0.082 0.000 1.187 229 A CA 0.920 52.926 52.037 -0.051 0.000 0.614 229 A CB -0.272 18.707 19.000 -0.036 0.000 0.826 229 A HN 0.212 nan 8.150 nan 0.000 0.442 230 I N -0.491 120.027 120.570 -0.088 0.000 2.252 230 I HA -0.175 3.997 4.170 0.003 0.000 0.245 230 I C 2.577 178.601 176.117 -0.155 0.000 1.102 230 I CA 1.546 62.766 61.300 -0.134 0.000 1.385 230 I CB -1.312 36.624 38.000 -0.107 0.000 1.064 230 I HN 0.336 nan 8.210 nan 0.000 0.414 231 Q N 0.586 120.320 119.800 -0.110 0.000 2.119 231 Q HA -0.176 4.166 4.340 0.003 0.000 0.201 231 Q C 2.374 178.311 176.000 -0.105 0.000 0.972 231 Q CA 1.531 57.272 55.803 -0.104 0.000 0.847 231 Q CB -0.219 28.478 28.738 -0.069 0.000 0.903 231 Q HN 0.357 nan 8.270 nan 0.000 0.433 232 R N -0.298 120.147 120.500 -0.093 0.000 2.062 232 R HA -0.089 4.253 4.340 0.003 0.000 0.226 232 R C 1.059 177.295 176.300 -0.106 0.000 1.125 232 R CA 1.599 57.650 56.100 -0.082 0.000 0.966 232 R CB -0.017 30.247 30.300 -0.060 0.000 0.861 232 R HN 0.197 nan 8.270 nan 0.000 0.433 233 D N 0.378 120.697 120.400 -0.134 0.000 2.183 233 D HA -0.065 4.577 4.640 0.003 0.000 0.203 233 D C 1.619 177.763 176.300 -0.261 0.000 0.969 233 D CA 1.556 55.455 54.000 -0.167 0.000 0.842 233 D CB 0.302 41.004 40.800 -0.164 0.000 0.957 233 D HN 0.575 nan 8.370 nan 0.000 0.484 234 I N -5.865 114.502 120.570 -0.339 0.000 4.541 234 I HA 0.398 4.570 4.170 0.003 0.000 0.337 234 I C 1.059 176.975 176.117 -0.334 0.000 1.338 234 I CA 0.080 61.094 61.300 -0.477 0.000 1.244 234 I CB 0.911 38.303 38.000 -1.013 0.000 1.417 234 I HN -0.057 nan 8.210 nan 0.000 0.501 235 G N 1.513 110.176 108.800 -0.229 0.000 2.153 235 G HA2 0.071 4.033 3.960 0.003 0.000 0.252 235 G HA3 0.071 4.033 3.960 0.003 0.000 0.252 235 G C 0.718 175.511 174.900 -0.179 0.000 0.994 235 G CA 0.166 45.166 45.100 -0.167 0.000 0.698 235 G HN 1.777 nan 8.290 nan 0.000 0.521 236 G N -1.761 106.912 108.800 -0.211 0.000 2.697 236 G HA2 0.527 4.488 3.960 0.003 0.000 0.686 236 G HA3 0.527 4.488 3.960 0.003 0.000 0.686 236 G C -0.020 174.742 174.900 -0.230 0.000 1.179 236 G CA 0.689 45.680 45.100 -0.183 0.000 0.765 236 G HN 2.205 nan 8.290 nan 0.000 0.649 237 A N 1.523 124.257 122.820 -0.144 0.000 2.310 237 A HA 0.758 5.080 4.320 0.003 0.000 0.299 237 A C 1.160 178.704 177.584 -0.066 0.000 1.147 237 A CA 0.131 52.138 52.037 -0.050 0.000 0.818 237 A CB 0.404 19.448 19.000 0.072 0.000 1.096 237 A HN 0.915 nan 8.150 nan 0.000 0.495 238 H N 1.837 120.983 119.070 0.126 0.000 2.421 238 H HA -0.021 4.536 4.556 0.002 0.000 0.298 238 H C 1.139 176.503 175.328 0.059 0.000 1.087 238 H CA 1.407 57.509 56.048 0.089 0.000 1.330 238 H CB 0.251 30.077 29.762 0.107 0.000 1.388 238 H HN 0.675 nan 8.280 nan 0.000 0.526 239 G N 0.095 109.010 108.800 0.191 0.000 2.571 239 G HA2 0.493 4.455 3.960 0.003 0.000 0.304 239 G HA3 0.493 4.455 3.960 0.003 0.000 0.304 239 G C -1.335 173.602 174.900 0.062 0.000 1.314 239 G CA -0.332 44.825 45.100 0.096 0.000 0.975 239 G HN 0.040 nan 8.290 nan 0.000 0.485 240 V N 1.224 121.143 119.914 0.007 0.000 2.760 240 V HA 0.605 4.727 4.120 0.003 0.000 0.309 240 V C -1.048 175.003 176.094 -0.072 0.000 1.077 240 V CA -0.773 61.511 62.300 -0.026 0.000 0.910 240 V CB 1.872 33.663 31.823 -0.054 0.000 1.008 240 V HN 0.731 nan 8.190 nan 0.000 0.424 241 L N 5.775 126.950 121.223 -0.079 0.000 2.372 241 L HA 0.698 5.039 4.340 0.003 0.000 0.273 241 L C -0.749 176.029 176.870 -0.154 0.000 0.989 241 L CA -0.110 54.661 54.840 -0.115 0.000 0.841 241 L CB 1.776 43.791 42.059 -0.074 0.000 1.225 241 L HN 0.464 nan 8.230 nan 0.000 0.414 242 V N 4.690 124.442 119.914 -0.269 0.000 2.364 242 V HA 0.370 4.492 4.120 0.003 0.000 0.272 242 V C 0.829 176.767 176.094 -0.261 0.000 1.036 242 V CA -0.164 61.927 62.300 -0.348 0.000 0.880 242 V CB 0.717 32.083 31.823 -0.761 0.000 0.991 242 V HN 0.911 nan 8.190 nan 0.000 0.460 243 T N 2.812 117.300 114.554 -0.109 0.000 3.000 243 T HA 0.236 4.588 4.350 0.003 0.000 0.248 243 T C 1.141 175.870 174.700 0.048 0.000 1.034 243 T CA 0.637 62.726 62.100 -0.019 0.000 1.060 243 T CB 0.302 69.174 68.868 0.006 0.000 0.983 243 T HN 0.805 nan 8.240 nan 0.000 0.482 244 A N 1.591 124.447 122.820 0.060 0.000 2.565 244 A HA 0.243 4.565 4.320 0.003 0.000 0.237 244 A C 0.450 178.134 177.584 0.167 0.000 1.053 244 A CA 0.065 52.164 52.037 0.104 0.000 0.755 244 A CB -0.005 19.058 19.000 0.106 0.000 0.980 244 A HN 0.261 nan 8.150 nan 0.000 0.506 245 V N 3.520 123.471 119.914 0.061 0.000 2.096 245 V HA 0.400 4.522 4.120 0.003 0.000 0.259 245 V C 0.582 176.712 176.094 0.059 0.000 1.420 245 V CA 0.847 63.170 62.300 0.038 0.000 1.336 245 V CB -0.758 30.989 31.823 -0.127 0.000 1.394 245 V HN 0.908 nan 8.190 nan 0.000 0.494 246 S N 2.307 118.055 115.700 0.079 0.000 2.592 246 S HA 0.372 4.844 4.470 0.003 0.000 0.275 246 S C 0.514 175.119 174.600 0.008 0.000 1.169 246 S CA -0.695 57.539 58.200 0.056 0.000 0.958 246 S CB 1.320 64.576 63.200 0.093 0.000 1.095 246 S HN 0.490 nan 8.310 nan 0.000 0.471 247 N N 2.416 121.074 118.700 -0.070 0.000 2.142 247 N HA -0.109 4.633 4.740 0.003 0.000 0.186 247 N C 2.038 177.578 175.510 0.050 0.000 1.023 247 N CA 1.737 54.709 53.050 -0.130 0.000 0.852 247 N CB -0.150 38.283 38.487 -0.090 0.000 0.998 247 N HN 0.748 nan 8.380 nan 0.000 0.424 248 S N 0.258 116.002 115.700 0.072 0.000 2.402 248 S HA 0.007 4.479 4.470 0.003 0.000 0.229 248 S C 2.071 176.757 174.600 0.143 0.000 1.021 248 S CA 0.825 59.085 58.200 0.100 0.000 0.974 248 S CB -0.549 62.690 63.200 0.066 0.000 0.800 248 S HN 0.334 nan 8.310 nan 0.000 0.484 249 A N 0.728 123.648 122.820 0.167 0.000 2.024 249 A HA 0.096 4.418 4.320 0.003 0.000 0.220 249 A C 1.816 179.531 177.584 0.219 0.000 1.164 249 A CA 1.221 53.362 52.037 0.172 0.000 0.643 249 A CB -0.949 18.156 19.000 0.175 0.000 0.806 249 A HN 0.524 nan 8.150 nan 0.000 0.451 250 F N 0.143 120.085 119.950 -0.013 0.000 2.163 250 F HA 0.051 4.580 4.527 0.005 0.000 0.297 250 F C 2.581 178.376 175.800 -0.008 0.000 1.094 250 F CA 0.744 58.705 58.000 -0.067 0.000 1.290 250 F CB -0.998 37.943 39.000 -0.098 0.000 1.017 250 F HN 0.263 nan 8.300 nan 0.000 0.483 251 G N -0.855 108.105 108.800 0.267 0.000 2.404 251 G HA2 -0.208 3.753 3.960 0.003 0.000 0.215 251 G HA3 -0.208 3.753 3.960 0.003 0.000 0.215 251 G C 1.505 176.469 174.900 0.106 0.000 1.174 251 G CA 0.459 45.674 45.100 0.192 0.000 0.780 251 G HN 0.338 nan 8.290 nan 0.000 0.537 252 Q N 0.316 120.167 119.800 0.085 0.000 2.124 252 Q HA 0.010 4.352 4.340 0.003 0.000 0.202 252 Q C 2.969 178.977 176.000 0.014 0.000 0.977 252 Q CA 1.109 56.939 55.803 0.045 0.000 0.850 252 Q CB -0.272 28.490 28.738 0.041 0.000 0.901 252 Q HN 0.473 nan 8.270 nan 0.000 0.429 253 A N 1.176 123.992 122.820 -0.007 0.000 1.908 253 A HA -0.182 4.139 4.320 0.003 0.000 0.218 253 A C 2.046 179.597 177.584 -0.056 0.000 1.181 253 A CA 1.192 53.190 52.037 -0.065 0.000 0.627 253 A CB -0.637 18.264 19.000 -0.165 0.000 0.818 253 A HN 0.316 nan 8.150 nan 0.000 0.445 254 I N -0.341 120.210 120.570 -0.031 0.000 2.361 254 I HA -0.185 3.986 4.170 0.003 0.000 0.251 254 I C 2.436 178.552 176.117 -0.001 0.000 1.133 254 I CA 1.079 62.373 61.300 -0.009 0.000 1.413 254 I CB -0.387 37.640 38.000 0.045 0.000 1.073 254 I HN 0.410 nan 8.210 nan 0.000 0.424 255 G N 0.116 108.920 108.800 0.006 0.000 2.744 255 G HA2 -0.049 3.913 3.960 0.003 0.000 0.211 255 G HA3 -0.049 3.913 3.960 0.003 0.000 0.211 255 G C 1.531 176.419 174.900 -0.019 0.000 1.143 255 G CA -0.037 45.064 45.100 0.002 0.000 0.788 255 G HN 0.271 nan 8.290 nan 0.000 0.534 256 M N 0.547 120.130 119.600 -0.028 0.000 2.502 256 M HA 0.293 4.775 4.480 0.003 0.000 0.243 256 M C 1.368 177.636 176.300 -0.054 0.000 1.130 256 M CA -0.144 55.129 55.300 -0.044 0.000 1.055 256 M CB 0.444 33.019 32.600 -0.041 0.000 1.457 256 M HN 0.170 nan 8.290 nan 0.000 0.488 257 A N 1.609 124.403 122.820 -0.043 0.000 2.351 257 A HA 0.425 4.747 4.320 0.003 0.000 0.257 257 A C 0.225 177.773 177.584 -0.062 0.000 1.087 257 A CA -0.400 51.611 52.037 -0.043 0.000 0.798 257 A CB 0.391 19.379 19.000 -0.021 0.000 1.033 257 A HN 0.461 nan 8.150 nan 0.000 0.488 258 R N 0.811 121.260 120.500 -0.085 0.000 2.543 258 R HA 0.316 4.657 4.340 0.003 0.000 0.268 258 R C -0.182 176.087 176.300 -0.053 0.000 1.067 258 R CA -0.628 55.409 56.100 -0.106 0.000 1.142 258 R CB 0.494 30.668 30.300 -0.209 0.000 1.110 258 R HN 0.806 nan 8.270 nan 0.000 0.549 259 R N 0.705 121.179 120.500 -0.043 0.000 2.585 259 R HA 0.026 4.368 4.340 0.003 0.000 0.275 259 R C 0.726 177.034 176.300 0.013 0.000 1.018 259 R CA 1.344 57.433 56.100 -0.019 0.000 1.072 259 R CB 0.304 30.592 30.300 -0.020 0.000 0.953 259 R HN 1.035 nan 8.270 nan 0.000 0.419 260 G N 1.815 110.639 108.800 0.040 0.000 2.212 260 G HA2 -0.275 3.686 3.960 0.003 0.000 0.266 260 G HA3 -0.275 3.686 3.960 0.003 0.000 0.266 260 G C 0.585 175.564 174.900 0.130 0.000 0.978 260 G CA 0.048 45.209 45.100 0.101 0.000 0.632 260 G HN 0.903 nan 8.290 nan 0.000 0.537 261 G N -0.835 108.014 108.800 0.083 0.000 2.667 261 G HA2 0.524 4.486 3.960 0.003 0.000 0.250 261 G HA3 0.524 4.486 3.960 0.003 0.000 0.250 261 G C -0.083 174.881 174.900 0.106 0.000 1.212 261 G CA 0.850 45.998 45.100 0.079 0.000 0.874 261 G HN 0.683 nan 8.290 nan 0.000 0.561 262 T N 0.291 114.888 114.554 0.072 0.000 2.824 262 T HA 0.456 4.808 4.350 0.003 0.000 0.282 262 T C -0.377 174.329 174.700 0.011 0.000 0.993 262 T CA -0.062 62.075 62.100 0.061 0.000 0.967 262 T CB 1.320 70.203 68.868 0.025 0.000 0.960 262 T HN 0.298 nan 8.240 nan 0.000 0.441 263 I N 2.893 123.455 120.570 -0.013 0.000 2.328 263 I HA 0.528 4.700 4.170 0.003 0.000 0.287 263 I C 0.422 176.467 176.117 -0.119 0.000 1.012 263 I CA -0.529 60.722 61.300 -0.081 0.000 1.195 263 I CB 1.216 39.149 38.000 -0.112 0.000 1.350 263 I HN 0.695 nan 8.210 nan 0.000 0.464 264 A N 7.817 130.559 122.820 -0.131 0.000 2.276 264 A HA 0.718 5.040 4.320 0.003 0.000 0.300 264 A C -0.347 177.094 177.584 -0.238 0.000 1.235 264 A CA -0.402 51.548 52.037 -0.144 0.000 0.867 264 A CB 0.137 19.072 19.000 -0.109 0.000 1.137 264 A HN 0.704 nan 8.150 nan 0.000 0.527 265 L N 3.735 124.802 121.223 -0.261 0.000 2.257 265 L HA 0.373 4.715 4.340 0.003 0.000 0.290 265 L C 0.670 177.417 176.870 -0.206 0.000 1.044 265 L CA -0.331 54.285 54.840 -0.373 0.000 0.810 265 L CB 1.394 43.226 42.059 -0.379 0.000 1.193 265 L HN 0.559 nan 8.230 nan 0.000 0.425 266 V N 2.034 121.832 119.914 -0.194 0.000 3.473 266 V HA 0.249 4.370 4.120 0.003 0.000 0.253 266 V C 1.260 177.341 176.094 -0.022 0.000 1.340 266 V CA 0.481 62.721 62.300 -0.100 0.000 1.103 266 V CB 1.103 32.867 31.823 -0.098 0.000 0.881 266 V HN 0.832 nan 8.190 nan 0.000 0.451 267 G N 0.218 109.047 108.800 0.049 0.000 2.491 267 G HA2 0.338 4.300 3.960 0.003 0.000 0.238 267 G HA3 0.338 4.300 3.960 0.003 0.000 0.238 267 G C -0.168 174.865 174.900 0.222 0.000 1.277 267 G CA -0.081 45.140 45.100 0.201 0.000 0.851 267 G HN 0.347 nan 8.290 nan 0.000 0.573 268 L N 3.454 124.738 121.223 0.101 0.000 3.168 268 L HA 0.231 4.572 4.340 0.003 0.000 0.277 268 L C -1.806 174.970 176.870 -0.157 0.000 1.308 268 L CA -1.322 53.466 54.840 -0.086 0.000 0.976 268 L CB 1.132 43.082 42.059 -0.181 0.000 1.383 268 L HN 0.399 nan 8.230 nan 0.000 0.572 269 P HA 0.131 nan 4.420 nan 0.000 0.268 269 P C -2.459 174.771 177.300 -0.117 0.000 1.205 269 P CA -0.878 62.173 63.100 -0.082 0.000 0.771 269 P CB 0.063 31.692 31.700 -0.117 0.000 0.858 270 P HA 0.195 nan 4.420 nan 0.000 0.272 270 P C 0.623 177.897 177.300 -0.042 0.000 1.223 270 P CA 0.796 63.908 63.100 0.020 0.000 0.784 270 P CB 0.211 31.969 31.700 0.097 0.000 0.923 271 G N 1.824 110.597 108.800 -0.045 0.000 2.451 271 G HA2 -0.097 3.865 3.960 0.003 0.000 0.208 271 G HA3 -0.097 3.865 3.960 0.003 0.000 0.208 271 G C -1.473 173.379 174.900 -0.080 0.000 1.248 271 G CA -0.469 44.597 45.100 -0.057 0.000 0.989 271 G HN 0.572 nan 8.290 nan 0.000 0.559 272 D N -0.085 120.266 120.400 -0.080 0.000 2.374 272 D HA 0.712 5.353 4.640 0.003 0.000 0.239 272 D C -0.250 176.019 176.300 -0.052 0.000 0.991 272 D CA 0.130 54.072 54.000 -0.096 0.000 0.960 272 D CB 1.746 42.463 40.800 -0.138 0.000 1.284 272 D HN 0.630 nan 8.370 nan 0.000 0.512 273 F N -0.940 118.950 119.950 -0.101 0.000 2.561 273 F HA 0.683 5.211 4.527 0.002 0.000 0.321 273 F C -2.705 173.101 175.800 0.009 0.000 1.065 273 F CA -2.199 55.771 58.000 -0.050 0.000 0.934 273 F CB 0.833 39.853 39.000 0.033 0.000 1.215 273 F HN -0.067 nan 8.300 nan 0.000 0.471 274 P HA 0.290 nan 4.420 nan 0.000 0.292 274 P C -1.180 176.177 177.300 0.096 0.000 1.287 274 P CA -0.291 62.811 63.100 0.003 0.000 0.800 274 P CB 1.671 33.403 31.700 0.055 0.000 0.945 275 T N 4.949 119.477 114.554 -0.044 0.000 2.770 275 T HA 0.364 4.715 4.350 0.003 0.000 0.297 275 T C -2.317 172.410 174.700 0.045 0.000 0.997 275 T CA -1.113 61.021 62.100 0.057 0.000 0.949 275 T CB 0.469 69.330 68.868 -0.012 0.000 0.941 275 T HN 0.279 nan 8.240 nan 0.000 0.457 276 P HA 0.352 nan 4.420 nan 0.000 0.252 276 P C 0.980 178.329 177.300 0.082 0.000 1.727 276 P CA -0.324 62.822 63.100 0.077 0.000 1.134 276 P CB -0.177 31.575 31.700 0.088 0.000 1.876 277 I N 0.740 121.350 120.570 0.067 0.000 2.113 277 I HA -0.363 3.808 4.170 0.003 0.000 0.242 277 I C 2.003 178.173 176.117 0.088 0.000 1.057 277 I CA 1.745 63.081 61.300 0.059 0.000 1.314 277 I CB -0.477 37.552 38.000 0.048 0.000 1.022 277 I HN 0.184 nan 8.210 nan 0.000 0.408 278 F N 2.078 122.019 119.950 -0.015 0.000 2.091 278 F HA -0.307 4.223 4.527 0.006 0.000 0.299 278 F C 2.018 177.810 175.800 -0.014 0.000 1.103 278 F CA 2.320 60.311 58.000 -0.015 0.000 1.228 278 F CB -0.387 38.606 39.000 -0.012 0.000 0.984 278 F HN 0.111 nan 8.300 nan 0.000 0.477 279 D N -0.403 120.051 120.400 0.090 0.000 2.117 279 D HA -0.146 4.496 4.640 0.003 0.000 0.198 279 D C 2.442 178.696 176.300 -0.077 0.000 0.982 279 D CA 1.441 55.433 54.000 -0.013 0.000 0.828 279 D CB -0.471 40.371 40.800 0.071 0.000 0.967 279 D HN 0.202 nan 8.370 nan 0.000 0.464 280 V N 0.209 120.097 119.914 -0.043 0.000 2.343 280 V HA -0.197 3.924 4.120 0.003 0.000 0.247 280 V C 2.375 178.399 176.094 -0.118 0.000 1.051 280 V CA 1.041 63.303 62.300 -0.063 0.000 1.036 280 V CB -0.320 31.484 31.823 -0.031 0.000 0.654 280 V HN 0.098 nan 8.190 nan 0.000 0.451 281 V N -0.611 119.220 119.914 -0.137 0.000 2.229 281 V HA -0.210 3.912 4.120 0.003 0.000 0.243 281 V C 2.317 178.288 176.094 -0.205 0.000 1.042 281 V CA 1.787 63.989 62.300 -0.164 0.000 1.000 281 V CB -0.564 31.166 31.823 -0.155 0.000 0.637 281 V HN 0.387 nan 8.190 nan 0.000 0.446 282 L N -0.190 120.840 121.223 -0.322 0.000 2.187 282 L HA -0.146 4.196 4.340 0.003 0.000 0.213 282 L C 2.146 178.906 176.870 -0.183 0.000 1.100 282 L CA 1.831 56.486 54.840 -0.309 0.000 0.765 282 L CB -0.721 41.034 42.059 -0.506 0.000 0.904 282 L HN 0.300 nan 8.230 nan 0.000 0.437 283 K N -0.906 119.405 120.400 -0.149 0.000 2.374 283 K HA 0.261 4.583 4.320 0.003 0.000 0.196 283 K C 0.972 177.531 176.600 -0.068 0.000 1.023 283 K CA 0.529 56.762 56.287 -0.089 0.000 1.103 283 K CB 0.164 32.623 32.500 -0.067 0.000 0.848 283 K HN 0.286 nan 8.250 nan 0.000 0.528 284 G N 2.555 111.298 108.800 -0.094 0.000 2.323 284 G HA2 -0.267 3.695 3.960 0.003 0.000 0.292 284 G HA3 -0.267 3.695 3.960 0.003 0.000 0.292 284 G C -0.052 174.786 174.900 -0.103 0.000 1.040 284 G CA 0.108 45.152 45.100 -0.093 0.000 0.942 284 G HN 0.172 nan 8.290 nan 0.000 0.506 285 L N -0.554 120.586 121.223 -0.139 0.000 2.418 285 L HA 0.607 4.949 4.340 0.003 0.000 0.265 285 L C 0.564 177.277 176.870 -0.261 0.000 1.143 285 L CA -0.834 53.953 54.840 -0.088 0.000 0.809 285 L CB 0.933 42.965 42.059 -0.045 0.000 1.124 285 L HN 0.273 nan 8.230 nan 0.000 0.456 286 H N 1.812 120.876 119.070 -0.008 0.000 2.529 286 H HA 0.563 5.131 4.556 0.020 0.000 0.348 286 H C -0.822 174.497 175.328 -0.014 0.000 1.079 286 H CA -0.340 55.704 56.048 -0.007 0.000 1.198 286 H CB 1.724 31.481 29.762 -0.009 0.000 1.521 286 H HN 0.344 nan 8.280 nan 0.000 0.514 287 I N 2.171 122.785 120.570 0.073 0.000 2.406 287 I HA 0.623 4.795 4.170 0.003 0.000 0.290 287 I C -0.419 175.714 176.117 0.027 0.000 0.999 287 I CA -0.768 60.549 61.300 0.029 0.000 1.124 287 I CB 1.592 39.625 38.000 0.055 0.000 1.289 287 I HN 0.624 nan 8.210 nan 0.000 0.441 288 A N 4.529 127.338 122.820 -0.018 0.000 2.359 288 A HA 0.781 5.102 4.320 0.003 0.000 0.303 288 A C -0.136 177.416 177.584 -0.054 0.000 1.066 288 A CA -0.580 51.445 52.037 -0.020 0.000 0.730 288 A CB 1.317 20.313 19.000 -0.007 0.000 1.211 288 A HN 0.799 nan 8.150 nan 0.000 0.439 289 G N 0.711 109.488 108.800 -0.038 0.000 2.353 289 G HA2 0.492 4.454 3.960 0.003 0.000 0.284 289 G HA3 0.492 4.454 3.960 0.003 0.000 0.284 289 G C -0.206 174.676 174.900 -0.030 0.000 1.172 289 G CA -0.001 45.071 45.100 -0.047 0.000 0.854 289 G HN 0.889 nan 8.290 nan 0.000 0.485 290 S N 0.808 116.485 115.700 -0.039 0.000 2.532 290 S HA 0.624 5.096 4.470 0.003 0.000 0.299 290 S C -0.672 173.912 174.600 -0.028 0.000 1.105 290 S CA -0.694 57.505 58.200 -0.001 0.000 1.018 290 S CB 0.650 63.837 63.200 -0.021 0.000 1.021 290 S HN 0.465 nan 8.310 nan 0.000 0.483 291 I N 5.224 125.801 120.570 0.012 0.000 2.362 291 I HA 0.479 4.650 4.170 0.003 0.000 0.289 291 I C 0.960 177.082 176.117 0.009 0.000 0.994 291 I CA -0.840 60.446 61.300 -0.024 0.000 1.158 291 I CB 0.767 38.771 38.000 0.007 0.000 1.315 291 I HN 0.641 nan 8.210 nan 0.000 0.451 292 V N 3.000 122.891 119.914 -0.039 0.000 0.691 292 V HA -0.188 3.933 4.120 0.003 0.000 0.092 292 V C 0.477 176.585 176.094 0.022 0.000 0.773 292 V CA 0.764 63.070 62.300 0.009 0.000 3.097 292 V CB -1.865 30.018 31.823 0.101 0.000 0.184 292 V HN 1.662 nan 8.190 nan 0.000 0.073 293 G N -2.471 106.363 108.800 0.057 0.000 2.677 293 G HA2 0.597 4.559 3.960 0.003 0.000 0.291 293 G HA3 0.597 4.559 3.960 0.003 0.000 0.291 293 G C -0.825 174.093 174.900 0.030 0.000 1.435 293 G CA 0.110 45.218 45.100 0.013 0.000 0.826 293 G HN 1.149 nan 8.290 nan 0.000 0.491 294 T N -0.335 114.194 114.554 -0.042 0.000 2.748 294 T HA 0.159 4.510 4.350 0.003 0.000 0.304 294 T C 1.997 176.705 174.700 0.013 0.000 1.041 294 T CA -0.038 62.041 62.100 -0.035 0.000 1.033 294 T CB 0.593 69.363 68.868 -0.163 0.000 0.995 294 T HN 0.480 nan 8.240 nan 0.000 0.536 295 R N 0.824 121.334 120.500 0.017 0.000 2.096 295 R HA -0.085 4.257 4.340 0.003 0.000 0.235 295 R C 2.587 178.885 176.300 -0.004 0.000 1.127 295 R CA 1.394 57.495 56.100 0.003 0.000 0.968 295 R CB -0.470 29.792 30.300 -0.064 0.000 0.861 295 R HN 0.664 nan 8.270 nan 0.000 0.440 296 A N 1.412 124.220 122.820 -0.021 0.000 1.877 296 A HA -0.196 4.125 4.320 0.003 0.000 0.216 296 A C 1.583 179.193 177.584 0.043 0.000 1.186 296 A CA 1.744 53.777 52.037 -0.006 0.000 0.620 296 A CB -0.400 18.581 19.000 -0.033 0.000 0.822 296 A HN 0.185 nan 8.150 nan 0.000 0.443 297 D N -0.326 120.096 120.400 0.037 0.000 2.104 297 D HA -0.157 4.485 4.640 0.003 0.000 0.194 297 D C 1.878 178.273 176.300 0.158 0.000 0.994 297 D CA 1.514 55.595 54.000 0.134 0.000 0.830 297 D CB -0.462 40.363 40.800 0.042 0.000 0.959 297 D HN 0.347 nan 8.370 nan 0.000 0.452 298 L N 1.242 122.518 121.223 0.088 0.000 2.012 298 L HA -0.201 4.141 4.340 0.003 0.000 0.210 298 L C 2.101 179.007 176.870 0.059 0.000 1.073 298 L CA 1.729 56.614 54.840 0.076 0.000 0.748 298 L CB -0.600 41.504 42.059 0.074 0.000 0.891 298 L HN -0.092 nan 8.230 nan 0.000 0.431 299 Q N -0.173 119.654 119.800 0.046 0.000 2.119 299 Q HA -0.201 4.141 4.340 0.003 0.000 0.201 299 Q C 2.165 178.184 176.000 0.031 0.000 0.972 299 Q CA 1.779 57.599 55.803 0.029 0.000 0.847 299 Q CB -0.280 28.465 28.738 0.011 0.000 0.903 299 Q HN 0.684 nan 8.270 nan 0.000 0.433 300 E N 0.732 120.967 120.200 0.059 0.000 2.072 300 E HA -0.120 4.231 4.350 0.003 0.000 0.191 300 E C 1.974 178.583 176.600 0.015 0.000 0.985 300 E CA 0.955 57.397 56.400 0.069 0.000 0.801 300 E CB -0.097 29.743 29.700 0.233 0.000 0.750 300 E HN 0.333 nan 8.360 nan 0.000 0.452 301 A N 1.174 123.923 122.820 -0.117 0.000 1.877 301 A HA -0.173 4.149 4.320 0.003 0.000 0.216 301 A C 2.194 179.865 177.584 0.145 0.000 1.186 301 A CA 1.141 53.103 52.037 -0.124 0.000 0.620 301 A CB -0.686 18.238 19.000 -0.126 0.000 0.822 301 A HN 0.137 nan 8.150 nan 0.000 0.443 302 L N -0.454 120.818 121.223 0.082 0.000 2.083 302 L HA -0.189 4.153 4.340 0.003 0.000 0.209 302 L C 1.983 178.877 176.870 0.041 0.000 1.083 302 L CA 1.289 56.170 54.840 0.068 0.000 0.752 302 L CB -0.589 41.495 42.059 0.041 0.000 0.899 302 L HN 0.314 nan 8.230 nan 0.000 0.433 303 D N -0.226 120.182 120.400 0.014 0.000 2.144 303 D HA -0.176 4.466 4.640 0.003 0.000 0.199 303 D C 2.097 178.330 176.300 -0.112 0.000 0.984 303 D CA 1.330 55.286 54.000 -0.073 0.000 0.834 303 D CB -0.164 40.550 40.800 -0.144 0.000 0.955 303 D HN 0.214 nan 8.370 nan 0.000 0.465 304 F N 1.466 121.335 119.950 -0.135 0.000 2.171 304 F HA -0.137 4.389 4.527 -0.001 0.000 0.300 304 F C 2.502 178.183 175.800 -0.198 0.000 1.090 304 F CA 1.098 58.982 58.000 -0.194 0.000 1.293 304 F CB -0.375 38.438 39.000 -0.311 0.000 1.013 304 F HN -0.075 nan 8.300 nan 0.000 0.486 305 A N -0.035 122.806 122.820 0.035 0.000 1.930 305 A HA -0.018 4.304 4.320 0.003 0.000 0.217 305 A C 2.528 180.089 177.584 -0.038 0.000 1.175 305 A CA 1.582 53.606 52.037 -0.022 0.000 0.627 305 A CB -1.554 17.453 19.000 0.011 0.000 0.815 305 A HN 0.391 nan 8.150 nan 0.000 0.443 306 G N -0.721 108.054 108.800 -0.042 0.000 2.432 306 G HA2 -0.154 3.808 3.960 0.003 0.000 0.219 306 G HA3 -0.154 3.808 3.960 0.003 0.000 0.219 306 G C 1.284 176.140 174.900 -0.074 0.000 1.135 306 G CA 0.851 45.915 45.100 -0.059 0.000 0.767 306 G HN 0.437 nan 8.290 nan 0.000 0.550 307 E N 0.234 120.377 120.200 -0.095 0.000 2.482 307 E HA 0.085 4.437 4.350 0.003 0.000 0.196 307 E C 2.009 178.561 176.600 -0.080 0.000 1.047 307 E CA 0.603 56.940 56.400 -0.106 0.000 0.869 307 E CB -0.182 29.420 29.700 -0.164 0.000 0.836 307 E HN 0.443 nan 8.360 nan 0.000 0.520 308 G N 1.044 109.803 108.800 -0.068 0.000 2.143 308 G HA2 -0.300 3.662 3.960 0.003 0.000 0.249 308 G HA3 -0.300 3.662 3.960 0.003 0.000 0.249 308 G C 0.963 175.825 174.900 -0.062 0.000 0.981 308 G CA 0.581 45.646 45.100 -0.060 0.000 0.665 308 G HN 0.350 nan 8.290 nan 0.000 0.528 309 L N -0.768 120.418 121.223 -0.063 0.000 2.341 309 L HA 0.268 4.610 4.340 0.003 0.000 0.214 309 L C 0.730 177.522 176.870 -0.130 0.000 1.115 309 L CA 0.629 55.436 54.840 -0.054 0.000 0.820 309 L CB 0.194 42.274 42.059 0.035 0.000 0.944 309 L HN 0.173 nan 8.230 nan 0.000 0.452 310 V N 0.078 119.886 119.914 -0.177 0.000 2.686 310 V HA 0.346 4.468 4.120 0.003 0.000 0.306 310 V C -0.685 175.320 176.094 -0.147 0.000 1.065 310 V CA -0.802 61.332 62.300 -0.277 0.000 0.894 310 V CB 2.084 33.530 31.823 -0.628 0.000 1.004 310 V HN 0.089 nan 8.190 nan 0.000 0.424 311 K N 3.213 123.551 120.400 -0.104 0.000 2.578 311 K HA 0.743 5.064 4.320 0.003 0.000 0.250 311 K C -0.412 176.188 176.600 -0.000 0.000 0.955 311 K CA -0.428 55.835 56.287 -0.041 0.000 0.825 311 K CB 2.446 34.929 32.500 -0.028 0.000 1.151 311 K HN 0.821 nan 8.250 nan 0.000 0.432 312 A N 1.954 124.799 122.820 0.041 0.000 2.407 312 A HA 0.231 4.553 4.320 0.003 0.000 0.248 312 A C 0.008 177.711 177.584 0.198 0.000 1.082 312 A CA 0.101 52.240 52.037 0.169 0.000 0.785 312 A CB 0.177 19.279 19.000 0.170 0.000 1.020 312 A HN 0.587 nan 8.150 nan 0.000 0.489 313 T N 3.313 118.084 114.554 0.362 0.000 2.747 313 T HA 0.464 4.816 4.350 0.003 0.000 0.301 313 T C 0.278 174.909 174.700 -0.114 0.000 0.952 313 T CA 0.219 62.335 62.100 0.027 0.000 0.983 313 T CB -0.802 68.039 68.868 -0.044 0.000 0.930 313 T HN 0.551 nan 8.240 nan 0.000 0.494 314 I N 0.054 120.512 120.570 -0.186 0.000 2.863 314 I HA 0.691 4.862 4.170 0.003 0.000 0.311 314 I C -0.646 175.193 176.117 -0.463 0.000 1.026 314 I CA -1.103 60.081 61.300 -0.193 0.000 1.077 314 I CB 2.025 39.994 38.000 -0.052 0.000 1.262 314 I HN 0.390 nan 8.210 nan 0.000 0.461 315 H N 2.015 121.083 119.070 -0.003 0.000 2.759 315 H HA 0.433 4.991 4.556 0.003 0.000 0.354 315 H C -2.656 172.667 175.328 -0.008 0.000 1.074 315 H CA -1.373 54.670 56.048 -0.008 0.000 1.226 315 H CB 2.399 32.149 29.762 -0.019 0.000 1.648 315 H HN 0.483 nan 8.280 nan 0.000 0.529 316 P HA 0.234 nan 4.420 nan 0.000 0.272 316 P C 0.060 177.377 177.300 0.029 0.000 1.223 316 P CA -0.120 63.006 63.100 0.044 0.000 0.784 316 P CB 1.372 33.091 31.700 0.032 0.000 0.923 317 G N 1.174 109.973 108.800 -0.003 0.000 2.690 317 G HA2 0.527 4.489 3.960 0.003 0.000 0.293 317 G HA3 0.527 4.489 3.960 0.003 0.000 0.293 317 G C -1.546 173.325 174.900 -0.049 0.000 1.399 317 G CA -0.793 44.289 45.100 -0.030 0.000 0.890 317 G HN 0.340 nan 8.290 nan 0.000 0.485 318 K N 1.162 121.526 120.400 -0.061 0.000 2.207 318 K HA 0.381 4.703 4.320 0.003 0.000 0.255 318 K C 0.965 177.507 176.600 -0.097 0.000 0.941 318 K CA -0.910 55.338 56.287 -0.065 0.000 0.825 318 K CB 2.854 35.327 32.500 -0.046 0.000 1.119 318 K HN 0.293 nan 8.250 nan 0.000 0.430 319 L N 1.884 123.046 121.223 -0.102 0.000 2.081 319 L HA -0.245 4.097 4.340 0.003 0.000 0.212 319 L C 0.997 177.804 176.870 -0.106 0.000 1.080 319 L CA 1.745 56.506 54.840 -0.131 0.000 0.754 319 L CB -0.026 41.979 42.059 -0.090 0.000 0.893 319 L HN 0.747 nan 8.230 nan 0.000 0.433 320 D N -0.115 120.243 120.400 -0.070 0.000 2.310 320 D HA -0.133 4.509 4.640 0.003 0.000 0.212 320 D C 0.800 177.065 176.300 -0.057 0.000 0.965 320 D CA 0.941 54.909 54.000 -0.054 0.000 0.879 320 D CB 0.016 40.794 40.800 -0.037 0.000 0.921 320 D HN 0.445 nan 8.370 nan 0.000 0.510 321 D N 0.009 120.366 120.400 -0.071 0.000 2.424 321 D HA 0.027 4.668 4.640 0.003 0.000 0.220 321 D C 1.765 178.013 176.300 -0.087 0.000 1.150 321 D CA -0.354 53.606 54.000 -0.067 0.000 0.831 321 D CB 0.350 41.116 40.800 -0.057 0.000 0.981 321 D HN 0.099 nan 8.370 nan 0.000 0.500 322 I N 1.335 121.832 120.570 -0.120 0.000 2.264 322 I HA -0.255 3.917 4.170 0.003 0.000 0.248 322 I C 1.569 177.631 176.117 -0.092 0.000 1.111 322 I CA 1.388 62.592 61.300 -0.159 0.000 1.382 322 I CB -0.088 37.764 38.000 -0.247 0.000 1.060 322 I HN -0.072 nan 8.210 nan 0.000 0.418 323 N N 0.547 119.211 118.700 -0.060 0.000 2.142 323 N HA -0.168 4.573 4.740 0.003 0.000 0.186 323 N C 1.710 177.196 175.510 -0.040 0.000 1.023 323 N CA 1.518 54.545 53.050 -0.038 0.000 0.852 323 N CB -0.356 38.116 38.487 -0.025 0.000 0.998 323 N HN 0.536 nan 8.380 nan 0.000 0.424 324 Q N 0.686 120.461 119.800 -0.043 0.000 2.167 324 Q HA 0.012 4.354 4.340 0.003 0.000 0.202 324 Q C 2.201 178.173 176.000 -0.046 0.000 0.970 324 Q CA 0.699 56.478 55.803 -0.040 0.000 0.855 324 Q CB -0.581 28.135 28.738 -0.037 0.000 0.911 324 Q HN 0.455 nan 8.270 nan 0.000 0.438 325 I N 0.761 121.297 120.570 -0.058 0.000 2.202 325 I HA -0.238 3.934 4.170 0.003 0.000 0.242 325 I C 2.309 178.392 176.117 -0.057 0.000 1.091 325 I CA 0.912 62.175 61.300 -0.061 0.000 1.368 325 I CB -0.215 37.735 38.000 -0.083 0.000 1.058 325 I HN 0.082 nan 8.210 nan 0.000 0.410 326 L N 0.174 121.362 121.223 -0.057 0.000 2.141 326 L HA -0.211 4.130 4.340 0.003 0.000 0.209 326 L C 2.005 178.835 176.870 -0.068 0.000 1.094 326 L CA 0.992 55.795 54.840 -0.061 0.000 0.763 326 L CB -0.623 41.412 42.059 -0.041 0.000 0.908 326 L HN 0.260 nan 8.230 nan 0.000 0.437 327 D N -0.370 120.000 120.400 -0.050 0.000 2.117 327 D HA -0.214 4.428 4.640 0.003 0.000 0.198 327 D C 2.139 178.417 176.300 -0.038 0.000 0.982 327 D CA 0.974 54.950 54.000 -0.040 0.000 0.828 327 D CB -0.033 40.749 40.800 -0.031 0.000 0.967 327 D HN 0.333 nan 8.370 nan 0.000 0.464 328 Q N -0.267 119.509 119.800 -0.040 0.000 2.124 328 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 328 Q C 2.124 178.107 176.000 -0.030 0.000 0.977 328 Q CA 0.915 56.696 55.803 -0.036 0.000 0.850 328 Q CB -0.009 28.703 28.738 -0.043 0.000 0.901 328 Q HN 0.252 nan 8.270 nan 0.000 0.429 329 M N -0.353 119.221 119.600 -0.044 0.000 2.156 329 M HA -0.142 4.339 4.480 0.003 0.000 0.264 329 M C 1.859 178.137 176.300 -0.037 0.000 1.067 329 M CA 1.342 56.615 55.300 -0.045 0.000 1.131 329 M CB 0.090 32.624 32.600 -0.110 0.000 1.368 329 M HN 0.027 nan 8.290 nan 0.000 0.416 330 R N 0.242 120.701 120.500 -0.067 0.000 2.103 330 R HA -0.111 4.231 4.340 0.003 0.000 0.242 330 R C 1.921 178.233 176.300 0.020 0.000 1.142 330 R CA 1.619 57.701 56.100 -0.031 0.000 0.960 330 R CB -0.591 29.687 30.300 -0.037 0.000 0.858 330 R HN 0.490 nan 8.270 nan 0.000 0.439 331 A N 0.143 122.968 122.820 0.008 0.000 2.278 331 A HA 0.233 4.555 4.320 0.003 0.000 0.212 331 A C 1.222 178.821 177.584 0.025 0.000 1.213 331 A CA 0.515 52.561 52.037 0.015 0.000 0.840 331 A CB -0.198 18.803 19.000 0.002 0.000 0.866 331 A HN 0.441 nan 8.150 nan 0.000 0.489 332 G N -0.306 108.518 108.800 0.039 0.000 2.305 332 G HA2 -0.309 3.653 3.960 0.003 0.000 0.287 332 G HA3 -0.309 3.653 3.960 0.003 0.000 0.287 332 G C 0.344 175.257 174.900 0.021 0.000 1.036 332 G CA 0.672 45.800 45.100 0.047 0.000 0.887 332 G HN 0.672 nan 8.290 nan 0.000 0.505 333 Q N -1.052 118.749 119.800 0.002 0.000 2.204 333 Q HA 0.394 4.736 4.340 0.003 0.000 0.209 333 Q C 0.897 176.872 176.000 -0.043 0.000 0.861 333 Q CA 0.010 55.801 55.803 -0.020 0.000 0.971 333 Q CB 0.736 29.457 28.738 -0.028 0.000 1.095 333 Q HN 0.696 nan 8.270 nan 0.000 0.486 334 I N 1.154 121.708 120.570 -0.026 0.000 2.359 334 I HA 0.150 4.322 4.170 0.003 0.000 0.294 334 I C 0.176 176.277 176.117 -0.027 0.000 0.987 334 I CA -0.555 60.720 61.300 -0.040 0.000 1.225 334 I CB 1.483 39.481 38.000 -0.003 0.000 1.366 334 I HN 0.061 nan 8.210 nan 0.000 0.466 335 E N 5.716 125.891 120.200 -0.041 0.000 2.044 335 E HA 0.410 4.762 4.350 0.003 0.000 0.282 335 E C 0.649 177.253 176.600 0.007 0.000 1.031 335 E CA 0.296 56.703 56.400 0.012 0.000 0.824 335 E CB 0.504 30.252 29.700 0.080 0.000 1.076 335 E HN 0.857 nan 8.360 nan 0.000 0.395 336 G N 4.559 113.253 108.800 -0.176 0.000 2.609 336 G HA2 -0.325 3.637 3.960 0.003 0.000 0.288 336 G HA3 -0.325 3.637 3.960 0.003 0.000 0.288 336 G C -0.203 174.577 174.900 -0.201 0.000 1.211 336 G CA 0.361 45.129 45.100 -0.554 0.000 0.963 336 G HN 0.605 nan 8.290 nan 0.000 0.541 337 R N -0.154 120.295 120.500 -0.086 0.000 2.744 337 R HA 0.805 5.146 4.340 0.003 0.000 0.279 337 R C -0.814 175.540 176.300 0.091 0.000 0.977 337 R CA -0.788 55.345 56.100 0.055 0.000 0.906 337 R CB 1.176 31.547 30.300 0.118 0.000 1.197 337 R HN 0.568 nan 8.270 nan 0.000 0.463 338 I N 3.375 123.994 120.570 0.082 0.000 2.354 338 I HA 0.382 4.554 4.170 0.003 0.000 0.292 338 I C -0.709 175.436 176.117 0.046 0.000 0.989 338 I CA -0.993 60.352 61.300 0.075 0.000 1.188 338 I CB 1.887 39.910 38.000 0.037 0.000 1.342 338 I HN 0.208 nan 8.210 nan 0.000 0.457 339 V N 7.475 127.413 119.914 0.039 0.000 2.409 339 V HA 0.361 4.483 4.120 0.003 0.000 0.291 339 V C 0.212 176.304 176.094 -0.003 0.000 1.020 339 V CA -0.672 61.643 62.300 0.025 0.000 0.848 339 V CB 1.660 33.505 31.823 0.038 0.000 0.990 339 V HN 0.494 nan 8.190 nan 0.000 0.430 340 L N 4.521 125.723 121.223 -0.034 0.000 2.426 340 L HA 0.389 4.731 4.340 0.003 0.000 0.271 340 L C 0.409 177.252 176.870 -0.044 0.000 1.169 340 L CA 0.107 54.908 54.840 -0.065 0.000 0.836 340 L CB 0.383 42.364 42.059 -0.128 0.000 1.112 340 L HN 0.627 nan 8.230 nan 0.000 0.465 341 E N 3.371 123.546 120.200 -0.043 0.000 2.165 341 E HA 0.382 4.734 4.350 0.003 0.000 0.266 341 E C -0.632 175.938 176.600 -0.049 0.000 0.889 341 E CA -0.789 55.590 56.400 -0.036 0.000 0.756 341 E CB 1.987 31.680 29.700 -0.011 0.000 1.131 341 E HN 0.414 nan 8.360 nan 0.000 0.411 342 M N 0.000 119.559 119.600 -0.069 0.000 2.572 342 M HA 0.000 4.482 4.480 0.003 0.000 0.227 342 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 342 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 342 M HN 0.000 nan 8.290 nan 0.000 0.411