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 3cgh_1_A DATA FIRST_RESID 31 DATA SEQUENCE PYEAPDLSAD GYALGSAXNN LAGCVVSPDV NTAQFTDCLL GGPLGGYFAD DATA SEQUENCE SNAGFTETIS NFNPKDDWSR VFLKSDKIIP TLYSNLTQVK LVSQNTNDPV DATA SEQUENCE PYAIAQVIKV AAXHRVTDAF GPIPYSQIGA NGEIATPYDS QEVTYNTFFD DATA SEQUENCE ELNAAIATLN ENSNEQLVPT ADYIYKGDVK KWIRFANSLK LRLAIRIAYA DATA SEQUENCE NPVKAQQXAE EAVNPANGGV IESNADNATW NYFETSQNPI YVATRYNQVQ DATA SEQUENCE TSDHGGVPCL TGGDTHAAAD IICYXNGYKD NRREKFFTKS EWAGQDYVGX DATA SEQUENCE RRGIVIPELK TTGHKYSGVN IAPTSPLYWX NAAEVAFLRA EGQAVFNFSX DATA SEQUENCE GGTAESFYNQ GIRLSFEQWG ADGVEDYLKD DVNKPTAYTD PAGTNTYQNA DATA SEQUENCE LSNITIKWND SADKEEKQER IIVQKWIANW QLGNEAWADF RRTGYPKLIP DATA SEQUENCE VKENKSGGVV DSEKGARRXP YPLDEFVSNK ANVEYAIANY LHGADNXATD DATA SEQUENCE VWWASKK 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.328 177.300 0.046 0.000 1.155 31 P CA 0.000 63.128 63.100 0.046 0.000 0.800 31 P CB 0.000 31.718 31.700 0.030 0.000 0.726 32 Y N 1.401 121.703 120.300 0.004 0.000 2.717 32 Y HA 0.362 4.913 4.550 0.003 0.000 0.330 32 Y C 0.511 176.415 175.900 0.007 0.000 1.217 32 Y CA 1.414 59.516 58.100 0.005 0.000 1.506 32 Y CB 0.129 38.591 38.460 0.004 0.000 1.268 32 Y HN 0.626 nan 8.280 nan 0.000 0.561 33 E N 5.415 125.063 120.200 -0.920 0.000 2.191 33 E HA 0.725 5.076 4.350 0.003 0.000 0.263 33 E C -0.520 175.561 176.600 -0.865 0.000 0.881 33 E CA -0.549 55.446 56.400 -0.675 0.000 0.757 33 E CB 0.992 30.509 29.700 -0.306 0.000 1.147 33 E HN 1.102 nan 8.360 nan 0.000 0.414 34 A N 3.379 125.899 122.820 -0.500 0.000 2.466 34 A HA 0.569 4.890 4.320 0.003 0.000 0.238 34 A C -1.634 175.897 177.584 -0.088 0.000 1.074 34 A CA -0.643 51.302 52.037 -0.154 0.000 0.774 34 A CB -0.506 18.517 19.000 0.040 0.000 1.015 34 A HN 0.639 nan 8.150 nan 0.000 0.498 35 P HA 0.321 nan 4.420 nan 0.000 0.269 35 P C -0.989 176.318 177.300 0.011 0.000 1.215 35 P CA 0.118 63.225 63.100 0.012 0.000 0.780 35 P CB 0.521 32.241 31.700 0.032 0.000 0.898 36 D N 1.318 121.732 120.400 0.023 0.000 2.586 36 D HA 0.127 4.768 4.640 0.003 0.000 0.254 36 D C 0.674 176.987 176.300 0.023 0.000 1.248 36 D CA -0.242 53.769 54.000 0.018 0.000 0.843 36 D CB -0.019 40.793 40.800 0.020 0.000 1.332 36 D HN 0.149 nan 8.370 nan 0.000 0.523 37 L N 0.685 121.881 121.223 -0.046 0.000 2.549 37 L HA -0.006 4.335 4.340 0.003 0.000 0.229 37 L C 1.911 178.730 176.870 -0.085 0.000 1.158 37 L CA 0.547 55.282 54.840 -0.175 0.000 0.842 37 L CB -0.055 41.820 42.059 -0.307 0.000 0.952 37 L HN 0.203 nan 8.230 nan 0.000 0.452 38 S N -0.518 115.171 115.700 -0.018 0.000 2.503 38 S HA 0.092 4.563 4.470 0.003 0.000 0.217 38 S C 2.082 176.705 174.600 0.039 0.000 0.999 38 S CA 0.665 58.867 58.200 0.002 0.000 0.914 38 S CB 0.247 63.445 63.200 -0.004 0.000 0.782 38 S HN 0.411 nan 8.310 nan 0.000 0.520 39 A N 1.407 124.265 122.820 0.063 0.000 1.902 39 A HA -0.046 4.276 4.320 0.003 0.000 0.217 39 A C 1.197 178.831 177.584 0.084 0.000 1.181 39 A CA 1.587 53.664 52.037 0.067 0.000 0.623 39 A CB -0.560 18.482 19.000 0.069 0.000 0.818 39 A HN 0.567 nan 8.150 nan 0.000 0.443 40 D N -2.764 117.723 120.400 0.145 0.000 3.070 40 D HA -0.272 4.369 4.640 0.003 0.000 0.220 40 D C 1.289 177.645 176.300 0.094 0.000 1.176 40 D CA 1.617 55.710 54.000 0.155 0.000 0.924 40 D CB -1.418 39.449 40.800 0.111 0.000 1.124 40 D HN 1.038 nan 8.370 nan 0.000 0.411 41 G N 0.329 109.164 108.800 0.058 0.000 4.475 41 G HA2 -0.512 3.450 3.960 0.003 0.000 0.240 41 G HA3 -0.512 3.450 3.960 0.003 0.000 0.240 41 G C 0.876 175.800 174.900 0.041 0.000 1.662 41 G CA 1.324 46.456 45.100 0.052 0.000 1.658 41 G HN 0.485 nan 8.290 nan 0.000 0.824 42 Y N 2.099 122.413 120.300 0.024 0.000 2.243 42 Y HA 0.355 4.907 4.550 0.003 0.000 0.293 42 Y C 3.097 179.020 175.900 0.037 0.000 1.124 42 Y CA 2.200 60.319 58.100 0.032 0.000 1.159 42 Y CB -0.546 37.929 38.460 0.025 0.000 1.008 42 Y HN 0.504 nan 8.280 nan 0.000 0.527 43 A N -0.431 122.530 122.820 0.236 0.000 1.930 43 A HA -0.130 4.192 4.320 0.003 0.000 0.217 43 A C 2.085 179.707 177.584 0.063 0.000 1.175 43 A CA 1.519 53.660 52.037 0.173 0.000 0.627 43 A CB -1.030 18.047 19.000 0.129 0.000 0.815 43 A HN 0.495 nan 8.150 nan 0.000 0.443 44 L N 0.133 121.376 121.223 0.032 0.000 2.027 44 L HA 0.025 4.366 4.340 0.003 0.000 0.206 44 L C 2.388 179.246 176.870 -0.021 0.000 1.074 44 L CA 2.288 57.132 54.840 0.007 0.000 0.745 44 L CB -1.147 40.914 42.059 0.004 0.000 0.898 44 L HN 0.288 nan 8.230 nan 0.000 0.433 45 G N -1.698 107.057 108.800 -0.075 0.000 2.446 45 G HA2 -0.327 3.635 3.960 0.003 0.000 0.217 45 G HA3 -0.327 3.635 3.960 0.003 0.000 0.217 45 G C 1.712 176.576 174.900 -0.059 0.000 1.168 45 G CA 0.999 46.044 45.100 -0.091 0.000 0.771 45 G HN 0.478 nan 8.290 nan 0.000 0.551 46 S N 0.673 116.310 115.700 -0.105 0.000 2.359 46 S HA 0.144 4.615 4.470 0.003 0.000 0.224 46 S C 1.840 176.463 174.600 0.039 0.000 1.035 46 S CA 1.158 59.352 58.200 -0.010 0.000 1.018 46 S CB -0.620 62.609 63.200 0.048 0.000 0.876 46 S HN 0.707 nan 8.310 nan 0.000 0.448 50 N N 2.010 120.748 118.700 0.063 0.000 2.120 50 N HA 0.056 4.797 4.740 0.003 0.000 0.188 50 N C 1.885 177.388 175.510 -0.012 0.000 1.024 50 N CA 0.819 53.899 53.050 0.050 0.000 0.852 50 N CB -0.171 38.350 38.487 0.056 0.000 1.003 50 N HN 0.304 nan 8.380 nan 0.000 0.424 51 L N 0.611 121.811 121.223 -0.038 0.000 2.017 51 L HA -0.124 4.217 4.340 0.003 0.000 0.208 51 L C 2.355 179.132 176.870 -0.155 0.000 1.073 51 L CA 1.236 56.024 54.840 -0.087 0.000 0.745 51 L CB -0.546 41.460 42.059 -0.087 0.000 0.894 51 L HN 0.115 nan 8.230 nan 0.000 0.432 52 A N 0.215 122.922 122.820 -0.188 0.000 2.024 52 A HA -0.135 4.187 4.320 0.003 0.000 0.220 52 A C 2.239 179.357 177.584 -0.776 0.000 1.164 52 A CA 1.616 53.411 52.037 -0.404 0.000 0.643 52 A CB -1.083 17.549 19.000 -0.613 0.000 0.806 52 A HN 0.474 nan 8.150 nan 0.000 0.451 53 G N -1.975 106.520 108.800 -0.508 0.000 2.776 53 G HA2 0.003 3.965 3.960 0.003 0.000 0.209 53 G HA3 0.003 3.965 3.960 0.003 0.000 0.209 53 G C 0.978 175.829 174.900 -0.083 0.000 1.145 53 G CA 1.026 46.000 45.100 -0.210 0.000 0.791 53 G HN 0.525 nan 8.290 nan 0.000 0.530 54 C N -0.248 118.961 119.300 -0.152 0.000 2.791 54 C HA 0.280 4.741 4.460 0.003 0.000 0.270 54 C C 2.489 177.402 174.990 -0.129 0.000 1.257 54 C CA -0.361 58.606 59.018 -0.085 0.000 1.699 54 C CB -0.615 27.082 27.740 -0.072 0.000 1.904 54 C HN 0.280 nan 8.230 nan 0.000 0.603 55 V N 0.574 120.321 119.914 -0.278 0.000 2.325 55 V HA 0.036 4.158 4.120 0.003 0.000 0.229 55 V C 0.789 176.818 176.094 -0.108 0.000 1.062 55 V CA 1.254 63.324 62.300 -0.385 0.000 1.039 55 V CB -0.462 30.736 31.823 -1.042 0.000 0.667 55 V HN 0.224 nan 8.190 nan 0.000 0.474 56 V N 1.005 120.923 119.914 0.006 0.000 2.347 56 V HA 0.357 4.478 4.120 0.003 0.000 0.280 56 V C 0.191 176.428 176.094 0.239 0.000 1.021 56 V CA -0.242 62.155 62.300 0.161 0.000 0.847 56 V CB 1.145 33.118 31.823 0.250 0.000 0.990 56 V HN 0.417 nan 8.190 nan 0.000 0.444 57 S N 7.132 122.936 115.700 0.173 0.000 2.549 57 S HA 0.166 4.638 4.470 0.003 0.000 0.286 57 S C -0.815 173.973 174.600 0.313 0.000 1.314 57 S CA -0.780 57.547 58.200 0.212 0.000 1.062 57 S CB 0.900 64.177 63.200 0.128 0.000 0.865 57 S HN 0.713 nan 8.310 nan 0.000 0.498 58 P HA 0.001 nan 4.420 nan 0.000 0.233 58 P C -0.061 177.385 177.300 0.244 0.000 1.167 58 P CA 0.324 63.696 63.100 0.454 0.000 0.770 58 P CB -0.234 31.811 31.700 0.575 0.000 0.837 59 D N -0.150 120.361 120.400 0.186 0.000 2.371 59 D HA 0.038 4.679 4.640 0.003 0.000 0.256 59 D C 1.403 177.741 176.300 0.063 0.000 1.193 59 D CA -0.173 53.899 54.000 0.119 0.000 0.881 59 D CB 0.909 41.776 40.800 0.112 0.000 1.143 59 D HN -0.289 nan 8.370 nan 0.000 0.473 60 V N 4.291 124.225 119.914 0.032 0.000 2.287 60 V HA -0.246 3.876 4.120 0.003 0.000 0.248 60 V C 1.909 177.972 176.094 -0.052 0.000 1.053 60 V CA 1.585 63.860 62.300 -0.043 0.000 1.027 60 V CB -0.589 31.193 31.823 -0.068 0.000 0.646 60 V HN 0.650 nan 8.190 nan 0.000 0.447 61 N N -0.207 118.494 118.700 0.000 0.000 2.270 61 N HA -0.100 4.641 4.740 0.003 0.000 0.181 61 N C 1.893 177.352 175.510 -0.086 0.000 1.016 61 N CA 1.657 54.662 53.050 -0.074 0.000 0.870 61 N CB -0.476 38.005 38.487 -0.012 0.000 0.979 61 N HN 0.472 nan 8.380 nan 0.000 0.431 62 T N 0.854 115.426 114.554 0.030 0.000 2.701 62 T HA -0.022 4.330 4.350 0.003 0.000 0.263 62 T C 1.993 176.690 174.700 -0.005 0.000 1.040 62 T CA 1.400 63.543 62.100 0.072 0.000 1.147 62 T CB -0.396 68.515 68.868 0.072 0.000 0.865 62 T HN 0.298 nan 8.240 nan 0.000 0.426 63 A N 1.210 124.016 122.820 -0.024 0.000 1.978 63 A HA -0.199 4.123 4.320 0.003 0.000 0.220 63 A C 2.269 179.793 177.584 -0.100 0.000 1.170 63 A CA 2.007 54.018 52.037 -0.043 0.000 0.636 63 A CB -0.806 18.185 19.000 -0.016 0.000 0.810 63 A HN 0.597 nan 8.150 nan 0.000 0.448 64 Q N -1.473 118.219 119.800 -0.180 0.000 2.061 64 Q HA -0.209 4.133 4.340 0.003 0.000 0.204 64 Q C 1.729 177.534 176.000 -0.324 0.000 0.984 64 Q CA 2.038 57.669 55.803 -0.287 0.000 0.846 64 Q CB -0.248 28.248 28.738 -0.403 0.000 0.902 64 Q HN 0.603 nan 8.270 nan 0.000 0.421 65 F N 0.339 120.131 119.950 -0.263 0.000 2.113 65 F HA -0.154 4.375 4.527 0.003 0.000 0.297 65 F C 2.807 178.438 175.800 -0.282 0.000 1.103 65 F CA 1.772 59.573 58.000 -0.332 0.000 1.248 65 F CB -1.053 37.761 39.000 -0.311 0.000 0.999 65 F HN 0.284 nan 8.300 nan 0.000 0.475 66 T N -3.242 111.229 114.554 -0.137 0.000 2.896 66 T HA -0.069 4.283 4.350 0.003 0.000 0.263 66 T C 1.204 175.843 174.700 -0.102 0.000 1.050 66 T CA 1.822 63.698 62.100 -0.375 0.000 1.140 66 T CB -0.371 68.068 68.868 -0.716 0.000 0.877 66 T HN 0.176 nan 8.240 nan 0.000 0.457 67 D N -0.783 119.595 120.400 -0.036 0.000 2.469 67 D HA 0.268 4.910 4.640 0.003 0.000 0.240 67 D C 1.742 178.098 176.300 0.094 0.000 1.087 67 D CA -0.021 54.005 54.000 0.044 0.000 0.876 67 D CB 0.192 41.033 40.800 0.069 0.000 1.160 67 D HN 0.396 nan 8.370 nan 0.000 0.497 68 C N 0.086 119.437 119.300 0.086 0.000 2.507 68 C HA 0.228 4.690 4.460 0.003 0.000 0.280 68 C C 2.216 177.300 174.990 0.156 0.000 1.345 68 C CA 0.217 59.357 59.018 0.204 0.000 1.736 68 C CB -0.500 27.257 27.740 0.029 0.000 2.060 68 C HN 0.313 nan 8.230 nan 0.000 0.498 69 L N -0.533 120.691 121.223 0.002 0.000 2.470 69 L HA 0.209 4.551 4.340 0.003 0.000 0.219 69 L C 2.054 178.953 176.870 0.047 0.000 1.071 69 L CA 0.503 55.342 54.840 -0.002 0.000 0.850 69 L CB -0.240 41.659 42.059 -0.267 0.000 1.040 69 L HN 0.332 nan 8.230 nan 0.000 0.475 70 L N -0.689 120.536 121.223 0.004 0.000 2.370 70 L HA 0.254 4.595 4.340 0.003 0.000 0.191 70 L C 2.338 179.130 176.870 -0.129 0.000 1.203 70 L CA 1.205 56.007 54.840 -0.062 0.000 0.825 70 L CB -0.493 41.555 42.059 -0.018 0.000 1.048 70 L HN 0.106 nan 8.230 nan 0.000 0.487 71 G N -0.675 108.112 108.800 -0.021 0.000 2.421 71 G HA2 -0.213 3.748 3.960 0.003 0.000 0.216 71 G HA3 -0.213 3.748 3.960 0.003 0.000 0.216 71 G C 1.421 176.269 174.900 -0.086 0.000 1.171 71 G CA 0.703 45.811 45.100 0.012 0.000 0.775 71 G HN 0.589 nan 8.290 nan 0.000 0.543 72 G N 1.635 110.347 108.800 -0.147 0.000 2.491 72 G HA2 -0.133 3.828 3.960 0.003 0.000 0.218 72 G HA3 -0.133 3.828 3.960 0.003 0.000 0.218 72 G C 0.054 174.887 174.900 -0.111 0.000 1.180 72 G CA 1.408 46.280 45.100 -0.380 0.000 0.774 72 G HN 0.439 nan 8.290 nan 0.000 0.562 73 P HA 0.045 nan 4.420 nan 0.000 0.216 73 P C 2.027 179.266 177.300 -0.102 0.000 1.153 73 P CA 0.575 63.680 63.100 0.010 0.000 0.844 73 P CB -0.086 31.636 31.700 0.036 0.000 0.787 74 L N -1.440 119.653 121.223 -0.217 0.000 2.275 74 L HA -0.002 4.339 4.340 0.003 0.000 0.215 74 L C 2.259 179.014 176.870 -0.192 0.000 1.119 74 L CA 1.483 56.102 54.840 -0.369 0.000 0.790 74 L CB -1.172 40.284 42.059 -1.005 0.000 0.919 74 L HN 0.091 nan 8.230 nan 0.000 0.443 75 G N -1.322 107.404 108.800 -0.124 0.000 3.042 75 G HA2 0.245 4.207 3.960 0.003 0.000 0.212 75 G HA3 0.245 4.207 3.960 0.003 0.000 0.212 75 G C 1.234 176.025 174.900 -0.182 0.000 1.166 75 G CA 0.481 45.509 45.100 -0.120 0.000 0.767 75 G HN 0.469 nan 8.290 nan 0.000 0.546 76 G N -0.980 107.774 108.800 -0.076 0.000 2.143 76 G HA2 -0.325 3.636 3.960 0.003 0.000 0.249 76 G HA3 -0.325 3.636 3.960 0.003 0.000 0.249 76 G C 0.760 175.882 174.900 0.371 0.000 0.981 76 G CA 0.716 45.910 45.100 0.156 0.000 0.665 76 G HN 0.356 nan 8.290 nan 0.000 0.528 77 Y N -0.855 119.611 120.300 0.278 0.000 2.396 77 Y HA 0.542 5.093 4.550 0.003 0.000 0.292 77 Y C 1.282 177.532 175.900 0.584 0.000 1.128 77 Y CA -0.405 57.891 58.100 0.327 0.000 1.194 77 Y CB 0.110 38.469 38.460 -0.169 0.000 1.124 77 Y HN 0.193 nan 8.280 nan 0.000 0.543 78 F N -0.683 119.464 119.950 0.329 0.000 2.579 78 F HA 0.752 5.280 4.527 0.003 0.000 0.324 78 F C -0.061 175.829 175.800 0.150 0.000 1.058 78 F CA -2.840 55.293 58.000 0.221 0.000 0.944 78 F CB 1.145 40.217 39.000 0.120 0.000 1.245 78 F HN -0.249 nan 8.300 nan 0.000 0.477 79 A N 1.162 124.179 122.820 0.329 0.000 2.356 79 A HA 0.608 4.930 4.320 0.003 0.000 0.310 79 A C -1.170 176.533 177.584 0.198 0.000 1.075 79 A CA -0.792 51.359 52.037 0.190 0.000 0.746 79 A CB 0.728 19.783 19.000 0.093 0.000 1.221 79 A HN 0.586 nan 8.150 nan 0.000 0.443 80 D N 2.070 122.589 120.400 0.199 0.000 2.458 80 D HA 0.295 4.937 4.640 0.003 0.000 0.243 80 D C 0.794 177.221 176.300 0.211 0.000 1.146 80 D CA 1.164 55.335 54.000 0.286 0.000 0.877 80 D CB 0.875 41.895 40.800 0.366 0.000 1.176 80 D HN 0.559 nan 8.370 nan 0.000 0.461 81 S N 0.746 116.565 115.700 0.197 0.000 3.025 81 S HA 0.064 4.535 4.470 0.003 0.000 0.251 81 S C -0.176 174.399 174.600 -0.042 0.000 0.954 81 S CA -0.874 57.382 58.200 0.093 0.000 1.092 81 S CB -0.041 63.287 63.200 0.213 0.000 1.079 81 S HN 0.315 nan 8.310 nan 0.000 0.543 82 N N 1.642 120.177 118.700 -0.274 0.000 2.446 82 N HA 0.545 5.286 4.740 0.003 0.000 0.265 82 N C 0.914 176.195 175.510 -0.382 0.000 0.975 82 N CA 0.067 52.771 53.050 -0.576 0.000 0.928 82 N CB 1.781 39.388 38.487 -1.467 0.000 1.160 82 N HN 0.287 nan 8.380 nan 0.000 0.495 83 A N 2.799 125.513 122.820 -0.177 0.000 2.070 83 A HA -0.011 4.311 4.320 0.003 0.000 0.220 83 A C 1.756 179.317 177.584 -0.039 0.000 1.159 83 A CA 1.589 53.587 52.037 -0.065 0.000 0.656 83 A CB -0.520 18.465 19.000 -0.026 0.000 0.800 83 A HN 0.695 nan 8.150 nan 0.000 0.453 84 G N -1.504 107.243 108.800 -0.089 0.000 2.598 84 G HA2 0.095 4.057 3.960 0.003 0.000 0.215 84 G HA3 0.095 4.057 3.960 0.003 0.000 0.215 84 G C 0.213 175.225 174.900 0.187 0.000 1.131 84 G CA -0.084 45.025 45.100 0.015 0.000 0.785 84 G HN 0.323 nan 8.290 nan 0.000 0.539 85 F N 2.531 122.528 119.950 0.078 0.000 2.619 85 F HA 0.235 4.763 4.527 0.003 0.000 0.350 85 F C 1.873 177.655 175.800 -0.029 0.000 1.259 85 F CA -0.702 57.345 58.000 0.077 0.000 1.204 85 F CB -0.149 38.966 39.000 0.192 0.000 1.556 85 F HN 0.050 nan 8.300 nan 0.000 0.650 86 T N -2.259 112.361 114.554 0.110 0.000 3.067 86 T HA 0.104 4.455 4.350 0.003 0.000 0.257 86 T C 0.436 175.085 174.700 -0.085 0.000 1.105 86 T CA 0.252 62.359 62.100 0.012 0.000 1.104 86 T CB -0.086 68.789 68.868 0.011 0.000 0.925 86 T HN 0.364 nan 8.240 nan 0.000 0.498 87 E N 2.029 122.106 120.200 -0.205 0.000 2.182 87 E HA 0.493 4.844 4.350 0.003 0.000 0.258 87 E C -0.631 175.531 176.600 -0.730 0.000 0.879 87 E CA -0.648 55.536 56.400 -0.360 0.000 0.754 87 E CB 1.785 31.273 29.700 -0.352 0.000 1.162 87 E HN 0.493 nan 8.360 nan 0.000 0.419 88 T N -1.020 113.221 114.554 -0.522 0.000 2.883 88 T HA 0.448 4.800 4.350 0.003 0.000 0.296 88 T C 0.937 175.533 174.700 -0.173 0.000 1.117 88 T CA -0.759 61.026 62.100 -0.526 0.000 1.006 88 T CB 0.856 69.636 68.868 -0.148 0.000 1.191 88 T HN 0.300 nan 8.240 nan 0.000 0.508 89 I N 1.276 121.896 120.570 0.083 0.000 2.252 89 I HA -0.143 4.029 4.170 0.003 0.000 0.245 89 I C 2.871 179.011 176.117 0.039 0.000 1.102 89 I CA 1.719 63.091 61.300 0.120 0.000 1.385 89 I CB -0.347 37.756 38.000 0.172 0.000 1.064 89 I HN 0.879 nan 8.210 nan 0.000 0.414 90 S N 0.303 115.982 115.700 -0.035 0.000 2.453 90 S HA -0.098 4.373 4.470 0.003 0.000 0.231 90 S C 1.421 175.691 174.600 -0.550 0.000 1.005 90 S CA 1.194 59.272 58.200 -0.202 0.000 0.949 90 S CB -0.621 62.521 63.200 -0.097 0.000 0.774 90 S HN 0.461 nan 8.310 nan 0.000 0.510 91 N N 0.306 118.763 118.700 -0.406 0.000 2.336 91 N HA 0.306 5.048 4.740 0.003 0.000 0.189 91 N C -0.756 174.519 175.510 -0.392 0.000 1.113 91 N CA 0.117 52.885 53.050 -0.469 0.000 0.858 91 N CB -0.072 38.287 38.487 -0.213 0.000 0.970 91 N HN 0.253 nan 8.380 nan 0.000 0.471 92 F N -0.223 119.701 119.950 -0.043 0.000 2.965 92 F HA -0.221 4.308 4.527 0.003 0.000 0.287 92 F C -0.142 175.632 175.800 -0.043 0.000 0.790 92 F CA -0.006 57.973 58.000 -0.036 0.000 1.279 92 F CB -2.567 36.420 39.000 -0.021 0.000 1.409 92 F HN 0.303 nan 8.300 nan 0.000 0.446 93 N N -0.630 118.102 118.700 0.054 0.000 2.599 93 N HA 0.279 5.021 4.740 0.003 0.000 0.309 93 N C -3.071 172.380 175.510 -0.098 0.000 1.743 93 N CA -1.488 51.554 53.050 -0.012 0.000 0.918 93 N CB 0.438 38.903 38.487 -0.037 0.000 1.339 93 N HN 0.075 nan 8.380 nan 0.000 0.493 94 P HA 0.137 nan 4.420 nan 0.000 0.275 94 P C -0.134 177.089 177.300 -0.129 0.000 1.227 94 P CA -0.008 62.994 63.100 -0.163 0.000 0.781 94 P CB 1.431 33.137 31.700 0.009 0.000 0.906 95 K N 1.530 121.788 120.400 -0.236 0.000 2.319 95 K HA -0.044 4.278 4.320 0.003 0.000 0.265 95 K C 1.123 177.737 176.600 0.023 0.000 1.000 95 K CA 0.059 56.288 56.287 -0.097 0.000 0.943 95 K CB 0.066 32.497 32.500 -0.116 0.000 0.950 95 K HN 0.426 nan 8.250 nan 0.000 0.485 96 D N 1.864 122.296 120.400 0.053 0.000 2.149 96 D HA -0.237 4.404 4.640 0.003 0.000 0.194 96 D C 1.348 177.696 176.300 0.080 0.000 1.001 96 D CA 1.977 56.033 54.000 0.093 0.000 0.849 96 D CB 0.099 40.954 40.800 0.092 0.000 0.939 96 D HN 0.672 nan 8.370 nan 0.000 0.449 97 D N -1.228 119.213 120.400 0.069 0.000 2.348 97 D HA -0.151 4.491 4.640 0.003 0.000 0.216 97 D C 1.527 177.707 176.300 -0.200 0.000 0.970 97 D CA 0.492 54.484 54.000 -0.013 0.000 0.889 97 D CB -0.802 40.024 40.800 0.044 0.000 0.912 97 D HN 0.433 nan 8.370 nan 0.000 0.524 98 W N 1.550 122.650 121.300 -0.333 0.000 2.526 98 W HA 0.099 4.761 4.660 0.003 0.000 0.294 98 W C 2.905 179.285 176.519 -0.231 0.000 1.181 98 W CA 1.251 58.358 57.345 -0.397 0.000 1.373 98 W CB -0.841 28.578 29.460 -0.069 0.000 1.112 98 W HN 0.084 nan 8.180 nan 0.000 0.545 99 S N 1.073 116.876 115.700 0.173 0.000 2.461 99 S HA -0.117 4.355 4.470 0.003 0.000 0.228 99 S C 1.710 176.474 174.600 0.274 0.000 1.005 99 S CA 0.939 59.251 58.200 0.187 0.000 0.942 99 S CB -0.595 62.721 63.200 0.194 0.000 0.776 99 S HN 0.459 nan 8.310 nan 0.000 0.514 100 R N 1.088 121.717 120.500 0.214 0.000 2.275 100 R HA 0.212 4.553 4.340 0.003 0.000 0.199 100 R C 1.528 177.993 176.300 0.274 0.000 0.989 100 R CA 0.616 56.894 56.100 0.297 0.000 1.016 100 R CB -0.829 29.559 30.300 0.148 0.000 0.918 100 R HN 0.283 nan 8.270 nan 0.000 0.473 101 V N 1.269 121.252 119.914 0.115 0.000 2.287 101 V HA -0.257 3.865 4.120 0.003 0.000 0.248 101 V C 2.022 178.207 176.094 0.152 0.000 1.053 101 V CA 1.891 64.196 62.300 0.010 0.000 1.027 101 V CB -0.720 31.003 31.823 -0.165 0.000 0.646 101 V HN 0.171 nan 8.190 nan 0.000 0.447 102 F N -0.392 119.714 119.950 0.260 0.000 2.154 102 F HA -0.194 4.334 4.527 0.003 0.000 0.301 102 F C 2.099 178.036 175.800 0.228 0.000 1.087 102 F CA 1.633 59.802 58.000 0.282 0.000 1.274 102 F CB -0.441 38.801 39.000 0.404 0.000 1.009 102 F HN 0.062 nan 8.300 nan 0.000 0.485 103 L N -1.250 120.203 121.223 0.382 0.000 2.307 103 L HA -0.050 4.291 4.340 0.003 0.000 0.211 103 L C 2.013 178.911 176.870 0.046 0.000 1.099 103 L CA 0.785 55.673 54.840 0.079 0.000 0.816 103 L CB -0.161 41.741 42.059 -0.261 0.000 0.952 103 L HN -0.094 nan 8.230 nan 0.000 0.455 104 K N -0.956 119.489 120.400 0.075 0.000 2.367 104 K HA 0.164 4.485 4.320 0.003 0.000 0.195 104 K C 0.786 177.414 176.600 0.047 0.000 1.060 104 K CA 0.102 56.413 56.287 0.039 0.000 1.022 104 K CB 0.634 33.153 32.500 0.032 0.000 0.894 104 K HN -0.010 nan 8.250 nan 0.000 0.540 105 S N 3.105 118.843 115.700 0.064 0.000 2.525 105 S HA -0.033 4.438 4.470 0.003 0.000 0.285 105 S C 0.820 175.462 174.600 0.069 0.000 1.283 105 S CA -0.306 57.931 58.200 0.061 0.000 1.072 105 S CB 0.573 63.812 63.200 0.064 0.000 0.867 105 S HN 0.276 nan 8.310 nan 0.000 0.492 106 D N 4.455 124.892 120.400 0.062 0.000 2.378 106 D HA -0.085 4.557 4.640 0.003 0.000 0.222 106 D C 1.032 177.377 176.300 0.075 0.000 0.980 106 D CA 0.980 55.018 54.000 0.063 0.000 0.907 106 D CB -0.026 40.807 40.800 0.054 0.000 0.899 106 D HN 0.611 nan 8.370 nan 0.000 0.527 107 K N -0.293 120.155 120.400 0.080 0.000 2.459 107 K HA 0.184 4.505 4.320 0.003 0.000 0.193 107 K C 1.328 177.982 176.600 0.091 0.000 1.030 107 K CA 0.212 56.551 56.287 0.087 0.000 1.026 107 K CB 0.705 33.259 32.500 0.090 0.000 0.809 107 K HN 0.314 nan 8.250 nan 0.000 0.504 108 I N -0.343 120.288 120.570 0.101 0.000 4.791 108 I HA -0.034 4.137 4.170 0.003 0.000 0.235 108 I C 1.971 178.173 176.117 0.142 0.000 1.007 108 I CA -0.096 61.277 61.300 0.122 0.000 1.764 108 I CB -0.188 37.911 38.000 0.165 0.000 1.526 108 I HN -0.117 nan 8.210 nan 0.000 0.462 109 I N 1.528 122.197 120.570 0.165 0.000 2.179 109 I HA -0.148 4.024 4.170 0.003 0.000 0.242 109 I C -0.649 175.603 176.117 0.225 0.000 1.088 109 I CA 1.750 63.181 61.300 0.218 0.000 1.357 109 I CB -1.484 36.604 38.000 0.146 0.000 1.051 109 I HN 0.192 nan 8.210 nan 0.000 0.409 110 P HA -0.109 nan 4.420 nan 0.000 0.217 110 P C 1.612 178.986 177.300 0.123 0.000 1.150 110 P CA 1.478 64.642 63.100 0.108 0.000 0.832 110 P CB -0.083 31.655 31.700 0.063 0.000 0.787 111 T N -0.183 114.436 114.554 0.108 0.000 2.777 111 T HA -0.124 4.228 4.350 0.003 0.000 0.266 111 T C 1.666 176.410 174.700 0.073 0.000 1.040 111 T CA 0.932 63.083 62.100 0.085 0.000 1.141 111 T CB -0.881 68.032 68.868 0.076 0.000 0.868 111 T HN -0.001 nan 8.240 nan 0.000 0.444 112 L N 0.051 121.324 121.223 0.084 0.000 1.994 112 L HA -0.038 4.303 4.340 0.003 0.000 0.208 112 L C 2.100 178.931 176.870 -0.064 0.000 1.071 112 L CA 1.799 56.632 54.840 -0.012 0.000 0.745 112 L CB -0.733 41.308 42.059 -0.029 0.000 0.892 112 L HN 0.238 nan 8.230 nan 0.000 0.431 113 Y N -0.259 120.046 120.300 0.008 0.000 2.263 113 Y HA -0.185 4.366 4.550 0.003 0.000 0.292 113 Y C 2.944 178.850 175.900 0.010 0.000 1.130 113 Y CA 1.557 59.658 58.100 0.002 0.000 1.179 113 Y CB -0.806 37.645 38.460 -0.014 0.000 0.998 113 Y HN 0.441 nan 8.280 nan 0.000 0.532 114 S N -0.254 115.534 115.700 0.146 0.000 2.382 114 S HA -0.184 4.288 4.470 0.003 0.000 0.228 114 S C 1.749 176.383 174.600 0.057 0.000 1.027 114 S CA 1.404 59.658 58.200 0.090 0.000 0.991 114 S CB -0.507 62.738 63.200 0.075 0.000 0.823 114 S HN 0.464 nan 8.310 nan 0.000 0.469 115 N N 1.463 120.187 118.700 0.040 0.000 2.300 115 N HA 0.152 4.894 4.740 0.003 0.000 0.179 115 N C 1.786 177.303 175.510 0.013 0.000 1.016 115 N CA 0.897 53.960 53.050 0.023 0.000 0.876 115 N CB -0.352 38.144 38.487 0.013 0.000 0.979 115 N HN 0.384 nan 8.380 nan 0.000 0.432 116 L N 0.918 122.133 121.223 -0.014 0.000 2.042 116 L HA -0.175 4.167 4.340 0.003 0.000 0.210 116 L C 2.278 179.194 176.870 0.077 0.000 1.076 116 L CA 1.186 56.030 54.840 0.007 0.000 0.749 116 L CB -0.675 41.323 42.059 -0.101 0.000 0.893 116 L HN 0.142 nan 8.230 nan 0.000 0.432 117 T N -1.349 113.236 114.554 0.053 0.000 2.746 117 T HA -0.202 4.149 4.350 0.003 0.000 0.267 117 T C 1.907 176.616 174.700 0.014 0.000 1.039 117 T CA 1.063 63.185 62.100 0.036 0.000 1.142 117 T CB -0.079 68.814 68.868 0.043 0.000 0.866 117 T HN 0.264 nan 8.240 nan 0.000 0.444 118 Q N 0.493 120.308 119.800 0.025 0.000 2.079 118 Q HA 0.012 4.354 4.340 0.003 0.000 0.200 118 Q C 2.643 178.653 176.000 0.017 0.000 0.974 118 Q CA 0.880 56.694 55.803 0.019 0.000 0.840 118 Q CB -0.887 27.869 28.738 0.029 0.000 0.898 118 Q HN 0.399 nan 8.270 nan 0.000 0.430 119 V N 1.311 121.249 119.914 0.039 0.000 2.427 119 V HA -0.226 3.896 4.120 0.003 0.000 0.248 119 V C 2.417 178.539 176.094 0.047 0.000 1.051 119 V CA 1.761 64.097 62.300 0.060 0.000 1.048 119 V CB -0.502 31.372 31.823 0.086 0.000 0.666 119 V HN 0.345 nan 8.190 nan 0.000 0.456 120 K N -0.150 120.244 120.400 -0.011 0.000 2.057 120 K HA -0.214 4.108 4.320 0.003 0.000 0.207 120 K C 2.141 178.609 176.600 -0.219 0.000 1.049 120 K CA 1.622 57.705 56.287 -0.339 0.000 0.931 120 K CB -0.202 31.997 32.500 -0.502 0.000 0.714 120 K HN 0.345 nan 8.250 nan 0.000 0.440 121 L N 0.789 121.942 121.223 -0.115 0.000 2.093 121 L HA -0.108 4.234 4.340 0.003 0.000 0.208 121 L C 1.959 178.798 176.870 -0.053 0.000 1.085 121 L CA 1.290 56.082 54.840 -0.079 0.000 0.755 121 L CB -0.295 41.736 42.059 -0.046 0.000 0.904 121 L HN -0.019 nan 8.230 nan 0.000 0.435 122 V N -1.099 118.797 119.914 -0.031 0.000 2.295 122 V HA -0.275 3.847 4.120 0.003 0.000 0.246 122 V C 2.614 178.696 176.094 -0.021 0.000 1.049 122 V CA 1.920 64.212 62.300 -0.014 0.000 1.024 122 V CB -0.689 31.137 31.823 0.004 0.000 0.648 122 V HN 0.481 nan 8.190 nan 0.000 0.447 123 S N -0.979 114.704 115.700 -0.028 0.000 2.382 123 S HA -0.254 4.217 4.470 0.003 0.000 0.228 123 S C 1.995 176.569 174.600 -0.044 0.000 1.027 123 S CA 1.573 59.759 58.200 -0.024 0.000 0.991 123 S CB -0.220 62.979 63.200 -0.001 0.000 0.823 123 S HN 0.666 nan 8.310 nan 0.000 0.469 124 Q N 0.813 120.570 119.800 -0.072 0.000 2.020 124 Q HA -0.019 4.322 4.340 0.003 0.000 0.198 124 Q C 1.873 177.848 176.000 -0.041 0.000 0.974 124 Q CA 1.124 56.887 55.803 -0.067 0.000 0.829 124 Q CB -0.211 28.475 28.738 -0.086 0.000 0.894 124 Q HN 0.388 nan 8.270 nan 0.000 0.433 125 N N 0.104 118.783 118.700 -0.035 0.000 2.272 125 N HA -0.115 4.627 4.740 0.003 0.000 0.185 125 N C 1.624 177.126 175.510 -0.014 0.000 1.014 125 N CA 1.819 54.856 53.050 -0.022 0.000 0.870 125 N CB -0.265 38.212 38.487 -0.017 0.000 0.975 125 N HN 0.403 nan 8.380 nan 0.000 0.433 126 T N -3.407 111.139 114.554 -0.013 0.000 3.069 126 T HA 0.155 4.506 4.350 0.003 0.000 0.252 126 T C 0.376 175.071 174.700 -0.007 0.000 1.053 126 T CA -0.369 61.727 62.100 -0.007 0.000 0.964 126 T CB 0.061 68.927 68.868 -0.003 0.000 1.005 126 T HN -0.074 nan 8.240 nan 0.000 0.532 127 N N 2.268 120.961 118.700 -0.012 0.000 2.727 127 N HA -0.145 4.596 4.740 0.003 0.000 0.249 127 N C -1.064 174.443 175.510 -0.005 0.000 1.048 127 N CA 1.388 54.432 53.050 -0.010 0.000 0.714 127 N CB -1.173 37.309 38.487 -0.008 0.000 0.959 127 N HN 0.758 nan 8.380 nan 0.000 0.544 128 D N -0.768 119.629 120.400 -0.005 0.000 2.473 128 D HA 0.326 4.967 4.640 0.003 0.000 0.253 128 D C -1.955 174.349 176.300 0.007 0.000 1.233 128 D CA -1.740 52.261 54.000 0.001 0.000 0.908 128 D CB 1.381 42.181 40.800 -0.000 0.000 1.170 128 D HN -0.046 nan 8.370 nan 0.000 0.558 129 P HA 0.005 nan 4.420 nan 0.000 0.245 129 P C 1.367 178.688 177.300 0.036 0.000 1.206 129 P CA -0.039 63.083 63.100 0.037 0.000 0.781 129 P CB 0.709 32.430 31.700 0.035 0.000 0.994 130 V N 1.720 121.638 119.914 0.006 0.000 2.295 130 V HA -0.135 3.986 4.120 0.003 0.000 0.246 130 V C -0.268 175.787 176.094 -0.065 0.000 1.049 130 V CA 2.517 64.801 62.300 -0.027 0.000 1.024 130 V CB -2.255 29.552 31.823 -0.026 0.000 0.648 130 V HN 0.173 nan 8.190 nan 0.000 0.447 131 P HA -0.182 nan 4.420 nan 0.000 0.216 131 P C 1.594 178.864 177.300 -0.051 0.000 1.153 131 P CA 1.441 64.501 63.100 -0.067 0.000 0.848 131 P CB -0.142 31.547 31.700 -0.019 0.000 0.787 132 Y N 0.660 120.898 120.300 -0.104 0.000 2.224 132 Y HA -0.134 4.417 4.550 0.003 0.000 0.289 132 Y C 2.308 178.140 175.900 -0.113 0.000 1.146 132 Y CA 1.245 59.285 58.100 -0.099 0.000 1.182 132 Y CB -1.053 37.365 38.460 -0.070 0.000 0.983 132 Y HN -0.141 nan 8.280 nan 0.000 0.524 133 A N 0.301 123.045 122.820 -0.126 0.000 1.877 133 A HA -0.185 4.137 4.320 0.003 0.000 0.216 133 A C 2.312 179.731 177.584 -0.275 0.000 1.186 133 A CA 2.057 53.981 52.037 -0.189 0.000 0.620 133 A CB -1.099 17.854 19.000 -0.079 0.000 0.822 133 A HN 0.532 nan 8.150 nan 0.000 0.443 134 I N -0.329 120.032 120.570 -0.348 0.000 2.252 134 I HA -0.251 3.920 4.170 0.003 0.000 0.245 134 I C 2.947 178.767 176.117 -0.495 0.000 1.102 134 I CA 0.929 61.866 61.300 -0.606 0.000 1.385 134 I CB -0.317 37.104 38.000 -0.965 0.000 1.064 134 I HN 0.358 nan 8.210 nan 0.000 0.414 135 A N 0.102 122.687 122.820 -0.392 0.000 1.940 135 A HA -0.274 4.048 4.320 0.003 0.000 0.219 135 A C 2.262 179.635 177.584 -0.351 0.000 1.176 135 A CA 1.630 53.473 52.037 -0.324 0.000 0.631 135 A CB -0.585 18.260 19.000 -0.259 0.000 0.814 135 A HN 0.471 nan 8.150 nan 0.000 0.446 136 Q N -0.603 118.927 119.800 -0.450 0.000 2.084 136 Q HA -0.114 4.227 4.340 0.003 0.000 0.202 136 Q C 2.168 178.039 176.000 -0.215 0.000 0.978 136 Q CA 1.651 57.229 55.803 -0.375 0.000 0.844 136 Q CB -0.295 28.212 28.738 -0.386 0.000 0.898 136 Q HN 0.539 nan 8.270 nan 0.000 0.426 137 V N 1.008 120.824 119.914 -0.164 0.000 2.295 137 V HA -0.275 3.846 4.120 0.003 0.000 0.246 137 V C 2.132 178.223 176.094 -0.004 0.000 1.049 137 V CA 1.629 63.898 62.300 -0.051 0.000 1.024 137 V CB -0.506 31.400 31.823 0.139 0.000 0.648 137 V HN 0.358 nan 8.190 nan 0.000 0.447 138 I N -0.026 120.552 120.570 0.012 0.000 2.286 138 I HA -0.276 3.896 4.170 0.003 0.000 0.248 138 I C 2.602 178.609 176.117 -0.184 0.000 1.115 138 I CA 1.837 63.120 61.300 -0.029 0.000 1.392 138 I CB -0.468 37.515 38.000 -0.028 0.000 1.065 138 I HN 0.311 nan 8.210 nan 0.000 0.418 139 K N 1.196 121.483 120.400 -0.189 0.000 2.032 139 K HA -0.183 4.139 4.320 0.003 0.000 0.209 139 K C 2.097 178.592 176.600 -0.176 0.000 1.048 139 K CA 1.776 57.950 56.287 -0.189 0.000 0.927 139 K CB -0.052 32.330 32.500 -0.197 0.000 0.712 139 K HN 0.129 nan 8.250 nan 0.000 0.441 140 V N 1.411 121.191 119.914 -0.223 0.000 2.343 140 V HA -0.227 3.895 4.120 0.003 0.000 0.247 140 V C 2.519 178.342 176.094 -0.452 0.000 1.051 140 V CA 1.899 63.927 62.300 -0.454 0.000 1.036 140 V CB -0.789 30.755 31.823 -0.466 0.000 0.654 140 V HN 0.512 nan 8.190 nan 0.000 0.451 141 A N 0.032 122.679 122.820 -0.289 0.000 1.940 141 A HA 0.043 4.365 4.320 0.003 0.000 0.219 141 A C 1.674 179.005 177.584 -0.422 0.000 1.176 141 A CA 1.523 53.411 52.037 -0.249 0.000 0.631 141 A CB -0.590 18.257 19.000 -0.254 0.000 0.814 141 A HN 0.621 nan 8.150 nan 0.000 0.446 145 R N 1.109 121.173 120.500 -0.725 0.000 2.120 145 R HA -0.007 4.334 4.340 0.003 0.000 0.234 145 R C 1.606 177.518 176.300 -0.645 0.000 1.123 145 R CA 1.787 57.514 56.100 -0.622 0.000 0.975 145 R CB -0.063 29.866 30.300 -0.618 0.000 0.866 145 R HN 0.257 nan 8.270 nan 0.000 0.446 146 V N -0.505 119.144 119.914 -0.440 0.000 2.283 146 V HA -0.220 3.902 4.120 0.003 0.000 0.243 146 V C 2.318 178.486 176.094 0.124 0.000 1.039 146 V CA 2.219 64.402 62.300 -0.195 0.000 1.016 146 V CB -0.584 31.279 31.823 0.065 0.000 0.650 146 V HN 0.393 nan 8.190 nan 0.000 0.449 147 T N -0.577 114.080 114.554 0.172 0.000 2.833 147 T HA -0.211 4.141 4.350 0.003 0.000 0.269 147 T C 1.555 176.429 174.700 0.290 0.000 1.054 147 T CA 1.783 64.046 62.100 0.271 0.000 1.135 147 T CB -0.460 68.574 68.868 0.277 0.000 0.869 147 T HN 0.487 nan 8.240 nan 0.000 0.466 148 D N 0.778 121.354 120.400 0.293 0.000 2.218 148 D HA 0.046 4.688 4.640 0.003 0.000 0.204 148 D C 2.164 178.484 176.300 0.033 0.000 0.976 148 D CA 1.104 55.309 54.000 0.341 0.000 0.853 148 D CB -0.342 40.689 40.800 0.384 0.000 0.939 148 D HN 0.561 nan 8.370 nan 0.000 0.481 149 A N -0.630 122.181 122.820 -0.015 0.000 1.903 149 A HA 0.005 4.327 4.320 0.003 0.000 0.213 149 A C 1.607 179.039 177.584 -0.253 0.000 1.185 149 A CA 0.719 52.713 52.037 -0.071 0.000 0.628 149 A CB -0.327 18.547 19.000 -0.211 0.000 0.830 149 A HN 0.162 nan 8.150 nan 0.000 0.446 150 F N -1.769 118.247 119.950 0.110 0.000 2.680 150 F HA 0.414 4.942 4.527 0.003 0.000 0.290 150 F C 1.817 177.612 175.800 -0.008 0.000 1.114 150 F CA 0.577 58.611 58.000 0.057 0.000 1.333 150 F CB 0.223 39.332 39.000 0.181 0.000 1.091 150 F HN 0.487 nan 8.300 nan 0.000 0.606 151 G N 0.257 109.169 108.800 0.186 0.000 2.669 151 G HA2 -0.229 3.733 3.960 0.003 0.000 0.250 151 G HA3 -0.229 3.733 3.960 0.003 0.000 0.250 151 G C -2.588 172.463 174.900 0.251 0.000 1.247 151 G CA -0.813 44.365 45.100 0.130 0.000 0.958 151 G HN 0.012 nan 8.290 nan 0.000 0.559 152 P HA 0.514 nan 4.420 nan 0.000 0.267 152 P C -0.021 177.566 177.300 0.479 0.000 1.205 152 P CA 0.593 63.909 63.100 0.361 0.000 0.765 152 P CB 0.426 32.404 31.700 0.464 0.000 0.828 153 I N -0.118 120.567 120.570 0.192 0.000 3.095 153 I HA 0.669 4.841 4.170 0.003 0.000 0.310 153 I C -2.977 172.894 176.117 -0.410 0.000 1.196 153 I CA -3.696 57.501 61.300 -0.172 0.000 0.985 153 I CB 2.246 40.231 38.000 -0.026 0.000 1.250 153 I HN -0.006 nan 8.210 nan 0.000 0.446 154 P HA 0.085 nan 4.420 nan 0.000 0.264 154 P C -1.331 175.904 177.300 -0.107 0.000 1.193 154 P CA 0.666 63.513 63.100 -0.421 0.000 0.763 154 P CB 0.280 31.698 31.700 -0.470 0.000 0.810 155 Y N 1.577 121.761 120.300 -0.195 0.000 3.267 155 Y HA -0.041 4.510 4.550 0.003 0.000 0.156 155 Y C 2.275 178.128 175.900 -0.079 0.000 0.922 155 Y CA 1.004 59.036 58.100 -0.113 0.000 1.867 155 Y CB -0.589 37.797 38.460 -0.123 0.000 1.383 155 Y HN 0.291 nan 8.280 nan 0.000 0.284 156 S N 0.744 116.359 115.700 -0.143 0.000 2.402 156 S HA -0.200 4.271 4.470 0.003 0.000 0.233 156 S C 1.115 175.606 174.600 -0.181 0.000 1.030 156 S CA 1.767 59.854 58.200 -0.188 0.000 1.003 156 S CB -0.366 62.800 63.200 -0.057 0.000 0.813 156 S HN 0.666 nan 8.310 nan 0.000 0.477 157 Q N 0.353 120.057 119.800 -0.161 0.000 2.282 157 Q HA 0.394 4.736 4.340 0.003 0.000 0.206 157 Q C 0.259 176.145 176.000 -0.192 0.000 0.878 157 Q CA -0.204 55.513 55.803 -0.143 0.000 0.944 157 Q CB 0.019 28.694 28.738 -0.105 0.000 1.100 157 Q HN 0.596 nan 8.270 nan 0.000 0.509 158 I N 1.886 122.283 120.570 -0.287 0.000 2.775 158 I HA -0.080 4.092 4.170 0.003 0.000 0.290 158 I C 1.122 177.039 176.117 -0.333 0.000 1.203 158 I CA 0.203 61.252 61.300 -0.417 0.000 1.433 158 I CB 0.428 37.953 38.000 -0.792 0.000 1.354 158 I HN 0.047 nan 8.210 nan 0.000 0.579 159 G N 3.625 112.257 108.800 -0.280 0.000 2.616 159 G HA2 0.354 4.315 3.960 0.003 0.000 0.268 159 G HA3 0.354 4.315 3.960 0.003 0.000 0.268 159 G C 0.931 175.781 174.900 -0.083 0.000 1.213 159 G CA 0.028 45.038 45.100 -0.151 0.000 0.926 159 G HN 0.843 nan 8.290 nan 0.000 0.523 160 A N -0.185 122.627 122.820 -0.013 0.000 2.070 160 A HA -0.061 4.261 4.320 0.003 0.000 0.220 160 A C 1.792 179.424 177.584 0.080 0.000 1.159 160 A CA 1.324 53.392 52.037 0.051 0.000 0.656 160 A CB -0.155 18.859 19.000 0.024 0.000 0.800 160 A HN 0.534 nan 8.150 nan 0.000 0.453 161 N N -1.234 117.486 118.700 0.034 0.000 2.214 161 N HA 0.215 4.956 4.740 0.003 0.000 0.214 161 N C 0.859 176.390 175.510 0.035 0.000 1.132 161 N CA 0.801 53.878 53.050 0.045 0.000 0.856 161 N CB 0.786 39.283 38.487 0.017 0.000 1.020 161 N HN 0.575 nan 8.380 nan 0.000 0.509 162 G N 1.509 110.291 108.800 -0.029 0.000 2.137 162 G HA2 -0.270 3.691 3.960 0.003 0.000 0.237 162 G HA3 -0.270 3.691 3.960 0.003 0.000 0.237 162 G C -0.426 174.348 174.900 -0.211 0.000 1.002 162 G CA -0.232 44.756 45.100 -0.187 0.000 0.702 162 G HN 0.314 nan 8.290 nan 0.000 0.515 163 E N -0.194 119.900 120.200 -0.175 0.000 2.415 163 E HA 0.369 4.720 4.350 0.003 0.000 0.260 163 E C 1.692 178.169 176.600 -0.205 0.000 1.016 163 E CA 0.597 56.908 56.400 -0.149 0.000 0.924 163 E CB 0.390 30.024 29.700 -0.110 0.000 0.961 163 E HN 0.714 nan 8.360 nan 0.000 0.459 164 I N -0.434 120.030 120.570 -0.176 0.000 3.976 164 I HA 0.360 4.532 4.170 0.003 0.000 0.337 164 I C 0.724 176.742 176.117 -0.166 0.000 1.359 164 I CA -0.447 60.729 61.300 -0.207 0.000 1.098 164 I CB 0.664 38.536 38.000 -0.213 0.000 1.027 164 I HN 0.305 nan 8.210 nan 0.000 0.394 165 A N 2.262 125.011 122.820 -0.120 0.000 3.051 165 A HA 0.476 4.798 4.320 0.003 0.000 0.257 165 A C 0.650 178.189 177.584 -0.075 0.000 1.785 165 A CA 0.503 52.490 52.037 -0.083 0.000 1.420 165 A CB -1.355 17.607 19.000 -0.064 0.000 1.063 165 A HN 0.622 nan 8.150 nan 0.000 0.630 166 T N -2.762 111.745 114.554 -0.078 0.000 2.841 166 T HA 0.692 5.043 4.350 0.003 0.000 0.296 166 T C -3.477 171.222 174.700 -0.002 0.000 1.166 166 T CA -2.162 59.898 62.100 -0.067 0.000 1.007 166 T CB 1.571 70.371 68.868 -0.113 0.000 1.253 166 T HN -0.017 nan 8.240 nan 0.000 0.511 167 P HA 0.248 nan 4.420 nan 0.000 0.269 167 P C -0.912 176.484 177.300 0.160 0.000 1.209 167 P CA -0.150 63.001 63.100 0.086 0.000 0.776 167 P CB -0.007 31.695 31.700 0.003 0.000 0.876 168 Y N 0.810 121.135 120.300 0.042 0.000 2.301 168 Y HA 0.176 4.727 4.550 0.003 0.000 0.328 168 Y C 1.097 177.042 175.900 0.075 0.000 1.242 168 Y CA 0.117 58.267 58.100 0.083 0.000 1.323 168 Y CB 0.164 38.729 38.460 0.175 0.000 1.266 168 Y HN 0.305 nan 8.280 nan 0.000 0.527 169 D N 0.092 120.521 120.400 0.049 0.000 2.264 169 D HA 0.192 4.834 4.640 0.003 0.000 0.249 169 D C -0.151 175.896 176.300 -0.423 0.000 1.070 169 D CA -0.264 53.631 54.000 -0.175 0.000 0.912 169 D CB 1.025 41.748 40.800 -0.128 0.000 1.193 169 D HN 0.518 nan 8.370 nan 0.000 0.427 170 S N 0.572 115.738 115.700 -0.890 0.000 2.576 170 S HA -0.065 4.406 4.470 0.003 0.000 0.272 170 S C 1.102 175.480 174.600 -0.371 0.000 1.352 170 S CA -0.344 57.405 58.200 -0.752 0.000 1.021 170 S CB 1.215 63.992 63.200 -0.704 0.000 0.887 170 S HN 0.550 nan 8.310 nan 0.000 0.542 171 Q N 0.424 120.079 119.800 -0.242 0.000 2.170 171 Q HA -0.194 4.147 4.340 0.003 0.000 0.203 171 Q C 2.064 177.912 176.000 -0.252 0.000 0.976 171 Q CA 1.732 57.476 55.803 -0.099 0.000 0.858 171 Q CB -0.205 28.593 28.738 0.101 0.000 0.907 171 Q HN 0.958 nan 8.270 nan 0.000 0.433 172 E N -0.637 119.086 120.200 -0.794 0.000 2.085 172 E HA -0.186 4.166 4.350 0.003 0.000 0.194 172 E C 1.882 178.230 176.600 -0.419 0.000 0.994 172 E CA 1.480 57.230 56.400 -1.083 0.000 0.801 172 E CB 0.070 28.844 29.700 -1.544 0.000 0.743 172 E HN 0.263 nan 8.360 nan 0.000 0.453 173 V N 0.770 120.465 119.914 -0.366 0.000 2.343 173 V HA -0.245 3.877 4.120 0.003 0.000 0.247 173 V C 2.363 178.329 176.094 -0.214 0.000 1.051 173 V CA 2.130 64.293 62.300 -0.227 0.000 1.036 173 V CB -0.692 30.998 31.823 -0.222 0.000 0.654 173 V HN 0.406 nan 8.190 nan 0.000 0.451 174 T N -1.003 113.380 114.554 -0.286 0.000 2.652 174 T HA -0.241 4.111 4.350 0.003 0.000 0.267 174 T C 1.793 175.972 174.700 -0.869 0.000 1.039 174 T CA 2.080 63.846 62.100 -0.558 0.000 1.153 174 T CB -0.402 68.119 68.868 -0.579 0.000 0.863 174 T HN 0.435 nan 8.240 nan 0.000 0.428 175 Y N 2.195 122.161 120.300 -0.558 0.000 2.165 175 Y HA -0.140 4.411 4.550 0.003 0.000 0.286 175 Y C 2.594 178.391 175.900 -0.172 0.000 1.155 175 Y CA 1.005 58.914 58.100 -0.318 0.000 1.164 175 Y CB -0.496 38.017 38.460 0.088 0.000 0.978 175 Y HN 0.173 nan 8.280 nan 0.000 0.513 176 N N -0.827 117.932 118.700 0.099 0.000 2.094 176 N HA -0.161 4.581 4.740 0.003 0.000 0.191 176 N C 1.764 177.335 175.510 0.101 0.000 1.023 176 N CA 2.018 55.180 53.050 0.186 0.000 0.857 176 N CB -0.838 37.702 38.487 0.087 0.000 1.013 176 N HN 0.321 nan 8.380 nan 0.000 0.426 177 T N 1.094 115.620 114.554 -0.048 0.000 2.777 177 T HA -0.036 4.315 4.350 0.003 0.000 0.266 177 T C 1.598 176.338 174.700 0.068 0.000 1.040 177 T CA 0.672 62.779 62.100 0.013 0.000 1.141 177 T CB -0.321 68.580 68.868 0.055 0.000 0.868 177 T HN 0.069 nan 8.240 nan 0.000 0.444 178 F N 1.025 120.876 119.950 -0.166 0.000 2.120 178 F HA 0.002 4.530 4.527 0.003 0.000 0.300 178 F C 1.940 177.583 175.800 -0.261 0.000 1.095 178 F CA 0.297 58.099 58.000 -0.330 0.000 1.249 178 F CB -1.347 37.235 39.000 -0.698 0.000 0.995 178 F HN 0.142 nan 8.300 nan 0.000 0.480 179 F N 0.477 120.507 119.950 0.133 0.000 2.146 179 F HA -0.150 4.378 4.527 0.003 0.000 0.298 179 F C 2.273 178.099 175.800 0.043 0.000 1.096 179 F CA 1.240 59.278 58.000 0.063 0.000 1.275 179 F CB -1.043 37.990 39.000 0.056 0.000 1.008 179 F HN -0.079 nan 8.300 nan 0.000 0.480 180 D N 0.149 120.683 120.400 0.222 0.000 2.117 180 D HA -0.148 4.493 4.640 0.003 0.000 0.197 180 D C 2.119 178.478 176.300 0.098 0.000 0.987 180 D CA 1.270 55.350 54.000 0.134 0.000 0.829 180 D CB -0.346 40.517 40.800 0.105 0.000 0.961 180 D HN 0.380 nan 8.370 nan 0.000 0.460 181 E N 0.083 120.344 120.200 0.101 0.000 2.047 181 E HA -0.067 4.285 4.350 0.003 0.000 0.191 181 E C 2.397 179.008 176.600 0.019 0.000 0.987 181 E CA 0.337 56.773 56.400 0.060 0.000 0.799 181 E CB -0.040 29.714 29.700 0.090 0.000 0.752 181 E HN 0.227 nan 8.360 nan 0.000 0.449 182 L N 1.297 122.533 121.223 0.022 0.000 2.042 182 L HA -0.217 4.124 4.340 0.003 0.000 0.210 182 L C 2.147 179.032 176.870 0.024 0.000 1.076 182 L CA 0.827 55.664 54.840 -0.005 0.000 0.749 182 L CB -0.499 41.550 42.059 -0.016 0.000 0.893 182 L HN 0.155 nan 8.230 nan 0.000 0.432 183 N N 0.234 118.970 118.700 0.060 0.000 2.120 183 N HA -0.160 4.581 4.740 0.003 0.000 0.188 183 N C 1.841 177.370 175.510 0.031 0.000 1.024 183 N CA 1.596 54.675 53.050 0.049 0.000 0.852 183 N CB -0.303 38.220 38.487 0.060 0.000 1.003 183 N HN 0.333 nan 8.380 nan 0.000 0.424 184 A N 0.805 123.644 122.820 0.032 0.000 1.898 184 A HA 0.077 4.399 4.320 0.003 0.000 0.216 184 A C 2.358 179.950 177.584 0.013 0.000 1.181 184 A CA 1.810 53.863 52.037 0.027 0.000 0.620 184 A CB -0.799 18.223 19.000 0.037 0.000 0.819 184 A HN 0.308 nan 8.150 nan 0.000 0.442 185 A N 0.006 122.821 122.820 -0.008 0.000 1.877 185 A HA -0.093 4.229 4.320 0.003 0.000 0.216 185 A C 2.111 179.695 177.584 0.001 0.000 1.186 185 A CA 1.566 53.586 52.037 -0.028 0.000 0.620 185 A CB -0.633 18.329 19.000 -0.063 0.000 0.822 185 A HN 0.479 nan 8.150 nan 0.000 0.443 186 I N -0.234 120.343 120.570 0.012 0.000 2.286 186 I HA -0.286 3.886 4.170 0.003 0.000 0.248 186 I C 2.940 179.070 176.117 0.022 0.000 1.115 186 I CA 1.020 62.334 61.300 0.024 0.000 1.392 186 I CB -0.254 37.759 38.000 0.022 0.000 1.065 186 I HN 0.367 nan 8.210 nan 0.000 0.418 187 A N 0.168 122.999 122.820 0.019 0.000 1.877 187 A HA -0.196 4.125 4.320 0.003 0.000 0.216 187 A C 2.392 179.987 177.584 0.018 0.000 1.186 187 A CA 2.422 54.470 52.037 0.018 0.000 0.620 187 A CB -1.073 17.938 19.000 0.018 0.000 0.822 187 A HN 0.368 nan 8.150 nan 0.000 0.443 188 T N 0.491 115.057 114.554 0.019 0.000 2.737 188 T HA -0.062 4.289 4.350 0.003 0.000 0.265 188 T C 1.828 176.539 174.700 0.018 0.000 1.038 188 T CA 1.444 63.555 62.100 0.019 0.000 1.144 188 T CB -0.376 68.506 68.868 0.023 0.000 0.866 188 T HN 0.350 nan 8.240 nan 0.000 0.434 189 L N 1.084 122.319 121.223 0.020 0.000 2.046 189 L HA -0.099 4.243 4.340 0.003 0.000 0.208 189 L C 2.680 179.569 176.870 0.032 0.000 1.077 189 L CA 0.938 55.796 54.840 0.030 0.000 0.747 189 L CB -0.575 41.517 42.059 0.055 0.000 0.896 189 L HN 0.222 nan 8.230 nan 0.000 0.432 190 N N 0.277 118.994 118.700 0.027 0.000 2.120 190 N HA -0.190 4.552 4.740 0.003 0.000 0.188 190 N C 1.696 177.217 175.510 0.017 0.000 1.024 190 N CA 1.312 54.376 53.050 0.022 0.000 0.852 190 N CB -0.063 38.434 38.487 0.018 0.000 1.003 190 N HN 0.448 nan 8.380 nan 0.000 0.424 191 E N 0.136 120.345 120.200 0.016 0.000 2.268 191 E HA 0.000 4.352 4.350 0.003 0.000 0.195 191 E C 0.296 176.903 176.600 0.013 0.000 0.995 191 E CA 0.557 56.965 56.400 0.013 0.000 0.836 191 E CB 0.070 29.777 29.700 0.013 0.000 0.763 191 E HN 0.315 nan 8.360 nan 0.000 0.491 192 N N 0.281 118.990 118.700 0.015 0.000 2.401 192 N HA 0.018 4.759 4.740 0.003 0.000 0.264 192 N C 0.834 176.355 175.510 0.019 0.000 1.238 192 N CA 0.132 53.191 53.050 0.015 0.000 0.889 192 N CB 1.060 39.555 38.487 0.013 0.000 1.196 192 N HN 0.038 nan 8.380 nan 0.000 0.511 193 S N 0.213 115.925 115.700 0.019 0.000 2.442 193 S HA -0.027 4.445 4.470 0.003 0.000 0.236 193 S C 1.250 175.861 174.600 0.019 0.000 1.007 193 S CA 0.798 59.011 58.200 0.022 0.000 0.965 193 S CB 0.019 63.229 63.200 0.017 0.000 0.773 193 S HN 0.189 nan 8.310 nan 0.000 0.504 194 N N 1.116 119.825 118.700 0.015 0.000 2.299 194 N HA 0.179 4.920 4.740 0.003 0.000 0.187 194 N C 0.250 175.768 175.510 0.013 0.000 1.099 194 N CA 0.253 53.310 53.050 0.012 0.000 0.867 194 N CB 0.130 38.621 38.487 0.008 0.000 0.974 194 N HN 0.558 nan 8.380 nan 0.000 0.477 195 E N 1.047 121.257 120.200 0.016 0.000 2.602 195 E HA 0.205 4.556 4.350 0.003 0.000 0.255 195 E C 0.436 177.049 176.600 0.022 0.000 1.268 195 E CA -0.204 56.205 56.400 0.015 0.000 1.007 195 E CB 0.792 30.499 29.700 0.012 0.000 1.208 195 E HN 0.269 nan 8.360 nan 0.000 0.584 196 Q N -0.560 119.251 119.800 0.019 0.000 2.534 196 Q HA 0.590 4.932 4.340 0.003 0.000 0.290 196 Q C -1.639 174.372 176.000 0.018 0.000 0.991 196 Q CA -0.938 54.882 55.803 0.029 0.000 0.783 196 Q CB 1.192 29.944 28.738 0.024 0.000 1.470 196 Q HN 0.286 nan 8.270 nan 0.000 0.406 197 L N 1.359 122.599 121.223 0.028 0.000 2.325 197 L HA 0.567 4.909 4.340 0.003 0.000 0.278 197 L C -0.747 176.131 176.870 0.013 0.000 1.023 197 L CA -0.820 54.025 54.840 0.009 0.000 0.811 197 L CB 2.005 44.061 42.059 -0.006 0.000 1.249 197 L HN 0.701 nan 8.230 nan 0.000 0.431 198 V N 8.089 128.002 119.914 -0.001 0.000 2.644 198 V HA 0.087 4.209 4.120 0.003 0.000 0.305 198 V C -1.502 174.581 176.094 -0.020 0.000 1.053 198 V CA -0.534 61.760 62.300 -0.009 0.000 1.186 198 V CB 0.772 32.588 31.823 -0.012 0.000 0.895 198 V HN 0.916 nan 8.190 nan 0.000 0.490 199 P HA -0.087 nan 4.420 nan 0.000 0.220 199 P C 1.508 178.702 177.300 -0.176 0.000 1.148 199 P CA 1.805 64.852 63.100 -0.089 0.000 0.803 199 P CB -0.141 31.502 31.700 -0.095 0.000 0.782 200 T N -3.447 111.043 114.554 -0.107 0.000 3.113 200 T HA 0.086 4.438 4.350 0.003 0.000 0.263 200 T C 1.600 176.327 174.700 0.044 0.000 1.143 200 T CA 0.871 62.937 62.100 -0.057 0.000 1.090 200 T CB -0.740 68.129 68.868 0.002 0.000 0.922 200 T HN 0.026 nan 8.240 nan 0.000 0.521 201 A N 0.722 123.546 122.820 0.008 0.000 2.308 201 A HA 0.381 4.703 4.320 0.003 0.000 0.217 201 A C 0.621 178.278 177.584 0.122 0.000 1.216 201 A CA 0.000 52.077 52.037 0.067 0.000 0.864 201 A CB 0.085 19.094 19.000 0.016 0.000 0.902 201 A HN 0.448 nan 8.150 nan 0.000 0.499 202 D N -1.716 118.716 120.400 0.053 0.000 2.318 202 D HA 0.248 4.890 4.640 0.003 0.000 0.233 202 D C -0.817 175.440 176.300 -0.072 0.000 1.348 202 D CA -0.395 53.682 54.000 0.128 0.000 0.983 202 D CB -0.125 40.811 40.800 0.226 0.000 1.416 202 D HN 0.111 nan 8.370 nan 0.000 0.558 203 Y N 2.370 122.784 120.300 0.191 0.000 2.462 203 Y HA 0.226 4.778 4.550 0.003 0.000 0.293 203 Y C 1.344 177.239 175.900 -0.009 0.000 1.195 203 Y CA 0.046 58.204 58.100 0.096 0.000 1.276 203 Y CB -0.045 38.473 38.460 0.096 0.000 1.082 203 Y HN 0.407 nan 8.280 nan 0.000 0.514 204 I N -2.196 118.340 120.570 -0.057 0.000 2.522 204 I HA -0.127 4.045 4.170 0.003 0.000 0.240 204 I C 0.714 176.480 176.117 -0.585 0.000 1.078 204 I CA 1.245 62.205 61.300 -0.567 0.000 1.422 204 I CB -0.296 37.031 38.000 -1.122 0.000 1.188 204 I HN -0.054 nan 8.210 nan 0.000 0.442 205 Y N 0.677 120.863 120.300 -0.190 0.000 2.588 205 Y HA 0.340 4.892 4.550 0.003 0.000 0.247 205 Y C 0.260 176.128 175.900 -0.053 0.000 1.157 205 Y CA -1.268 56.719 58.100 -0.188 0.000 1.215 205 Y CB -0.296 37.938 38.460 -0.376 0.000 1.245 205 Y HN 0.025 nan 8.280 nan 0.000 0.534 206 K N 0.084 120.525 120.400 0.068 0.000 3.069 206 K HA -0.250 4.071 4.320 0.003 0.000 0.267 206 K C 1.183 177.828 176.600 0.075 0.000 1.082 206 K CA 0.715 56.998 56.287 -0.007 0.000 0.782 206 K CB -1.740 30.732 32.500 -0.046 0.000 1.230 206 K HN 0.678 nan 8.250 nan 0.000 0.488 207 G N 0.721 109.644 108.800 0.206 0.000 2.162 207 G HA2 -0.341 3.620 3.960 0.003 0.000 0.260 207 G HA3 -0.341 3.620 3.960 0.003 0.000 0.260 207 G C -0.205 174.828 174.900 0.223 0.000 0.976 207 G CA 0.401 45.627 45.100 0.210 0.000 0.655 207 G HN 0.587 nan 8.290 nan 0.000 0.533 208 D N -0.036 120.506 120.400 0.238 0.000 2.342 208 D HA 0.447 5.088 4.640 0.003 0.000 0.260 208 D C 1.615 178.049 176.300 0.223 0.000 1.278 208 D CA 0.102 54.189 54.000 0.145 0.000 0.910 208 D CB 0.951 41.768 40.800 0.029 0.000 1.079 208 D HN -0.016 nan 8.370 nan 0.000 0.496 209 V N 4.495 124.515 119.914 0.176 0.000 2.427 209 V HA -0.212 3.910 4.120 0.003 0.000 0.248 209 V C 2.186 178.366 176.094 0.142 0.000 1.051 209 V CA 1.544 63.962 62.300 0.196 0.000 1.048 209 V CB -0.341 31.542 31.823 0.101 0.000 0.666 209 V HN 0.616 nan 8.190 nan 0.000 0.456 210 K N -0.127 120.299 120.400 0.044 0.000 2.097 210 K HA -0.148 4.173 4.320 0.003 0.000 0.205 210 K C 2.218 178.760 176.600 -0.096 0.000 1.050 210 K CA 1.163 57.444 56.287 -0.011 0.000 0.938 210 K CB -0.163 32.320 32.500 -0.029 0.000 0.718 210 K HN 0.422 nan 8.250 nan 0.000 0.442 211 K N -0.180 120.073 120.400 -0.245 0.000 2.057 211 K HA -0.157 4.165 4.320 0.003 0.000 0.207 211 K C 1.856 178.089 176.600 -0.612 0.000 1.049 211 K CA 1.475 57.367 56.287 -0.657 0.000 0.931 211 K CB -0.129 31.622 32.500 -1.249 0.000 0.714 211 K HN 0.219 nan 8.250 nan 0.000 0.440 212 W N 1.278 122.453 121.300 -0.208 0.000 2.363 212 W HA -0.106 4.556 4.660 0.003 0.000 0.296 212 W C 1.871 178.448 176.519 0.096 0.000 1.212 212 W CA 0.709 58.126 57.345 0.120 0.000 1.260 212 W CB -0.228 29.328 29.460 0.161 0.000 1.131 212 W HN -0.010 nan 8.180 nan 0.000 0.530 213 I N 0.020 120.723 120.570 0.222 0.000 2.163 213 I HA -0.335 3.837 4.170 0.003 0.000 0.243 213 I C 2.437 178.602 176.117 0.081 0.000 1.085 213 I CA 1.460 62.835 61.300 0.125 0.000 1.347 213 I CB -0.565 37.477 38.000 0.069 0.000 1.044 213 I HN -0.056 nan 8.210 nan 0.000 0.408 214 R N -0.164 120.357 120.500 0.036 0.000 2.081 214 R HA -0.195 4.146 4.340 0.003 0.000 0.235 214 R C 2.346 178.716 176.300 0.116 0.000 1.131 214 R CA 1.680 57.798 56.100 0.030 0.000 0.960 214 R CB -0.508 29.770 30.300 -0.036 0.000 0.856 214 R HN 0.253 nan 8.270 nan 0.000 0.436 215 F N 1.484 121.435 119.950 0.001 0.000 2.134 215 F HA -0.078 4.450 4.527 0.003 0.000 0.299 215 F C 2.153 178.030 175.800 0.129 0.000 1.097 215 F CA 1.071 59.127 58.000 0.094 0.000 1.264 215 F CB -0.641 38.458 39.000 0.165 0.000 1.001 215 F HN -0.025 nan 8.300 nan 0.000 0.479 216 A N 0.623 123.411 122.820 -0.053 0.000 1.908 216 A HA -0.227 4.095 4.320 0.003 0.000 0.218 216 A C 2.153 179.657 177.584 -0.134 0.000 1.181 216 A CA 1.899 53.833 52.037 -0.172 0.000 0.627 216 A CB -0.972 18.029 19.000 0.002 0.000 0.818 216 A HN 0.511 nan 8.150 nan 0.000 0.445 217 N N 0.139 118.814 118.700 -0.040 0.000 2.244 217 N HA -0.078 4.664 4.740 0.003 0.000 0.183 217 N C 1.921 177.418 175.510 -0.022 0.000 1.016 217 N CA 1.441 54.480 53.050 -0.018 0.000 0.866 217 N CB -0.275 38.214 38.487 0.005 0.000 0.980 217 N HN 0.459 nan 8.380 nan 0.000 0.430 218 S N 1.151 116.844 115.700 -0.012 0.000 2.368 218 S HA -0.061 4.410 4.470 0.003 0.000 0.224 218 S C 1.913 176.499 174.600 -0.024 0.000 1.029 218 S CA 0.413 58.631 58.200 0.030 0.000 0.988 218 S CB -0.202 63.089 63.200 0.152 0.000 0.838 218 S HN 0.176 nan 8.310 nan 0.000 0.462 219 L N 2.253 123.375 121.223 -0.167 0.000 2.056 219 L HA 0.033 4.374 4.340 0.003 0.000 0.207 219 L C 2.172 178.934 176.870 -0.181 0.000 1.078 219 L CA 1.777 56.468 54.840 -0.248 0.000 0.749 219 L CB -0.597 41.146 42.059 -0.526 0.000 0.901 219 L HN 0.159 nan 8.230 nan 0.000 0.433 220 K N -0.891 119.445 120.400 -0.107 0.000 2.063 220 K HA -0.236 4.086 4.320 0.003 0.000 0.208 220 K C 2.151 178.819 176.600 0.114 0.000 1.048 220 K CA 1.894 58.212 56.287 0.051 0.000 0.928 220 K CB -0.319 32.231 32.500 0.084 0.000 0.713 220 K HN 0.307 nan 8.250 nan 0.000 0.442 221 L N 1.741 122.987 121.223 0.038 0.000 2.046 221 L HA -0.149 4.193 4.340 0.003 0.000 0.208 221 L C 2.511 179.404 176.870 0.039 0.000 1.077 221 L CA 1.656 56.520 54.840 0.040 0.000 0.747 221 L CB -0.608 41.461 42.059 0.016 0.000 0.896 221 L HN 0.173 nan 8.230 nan 0.000 0.432 222 R N -0.477 120.020 120.500 -0.004 0.000 2.096 222 R HA -0.190 4.152 4.340 0.003 0.000 0.240 222 R C 2.200 178.463 176.300 -0.061 0.000 1.139 222 R CA 2.253 58.328 56.100 -0.041 0.000 0.952 222 R CB -0.486 29.758 30.300 -0.092 0.000 0.854 222 R HN 0.486 nan 8.270 nan 0.000 0.436 223 L N 0.122 121.311 121.223 -0.056 0.000 2.217 223 L HA -0.007 4.335 4.340 0.003 0.000 0.211 223 L C 2.730 179.797 176.870 0.329 0.000 1.107 223 L CA 0.845 55.709 54.840 0.041 0.000 0.783 223 L CB -0.464 41.455 42.059 -0.234 0.000 0.919 223 L HN 0.327 nan 8.230 nan 0.000 0.442 224 A N 0.535 123.557 122.820 0.336 0.000 1.873 224 A HA -0.154 4.168 4.320 0.003 0.000 0.215 224 A C 2.151 179.775 177.584 0.067 0.000 1.186 224 A CA 1.264 53.434 52.037 0.222 0.000 0.616 224 A CB -0.393 18.640 19.000 0.054 0.000 0.823 224 A HN 0.239 nan 8.150 nan 0.000 0.442 225 I N -0.470 120.119 120.570 0.032 0.000 2.394 225 I HA -0.141 4.030 4.170 0.003 0.000 0.251 225 I C 2.432 178.455 176.117 -0.157 0.000 1.136 225 I CA 1.448 62.711 61.300 -0.062 0.000 1.425 225 I CB -1.191 36.814 38.000 0.009 0.000 1.079 225 I HN 0.347 nan 8.210 nan 0.000 0.425 226 R N 2.132 122.542 120.500 -0.149 0.000 2.103 226 R HA -0.156 4.185 4.340 0.003 0.000 0.242 226 R C 1.894 178.024 176.300 -0.283 0.000 1.142 226 R CA 1.560 57.457 56.100 -0.338 0.000 0.960 226 R CB -0.534 29.483 30.300 -0.472 0.000 0.858 226 R HN 0.564 nan 8.270 nan 0.000 0.439 227 I N -2.857 117.623 120.570 -0.151 0.000 3.855 227 I HA 0.403 4.575 4.170 0.003 0.000 0.327 227 I C 1.350 177.348 176.117 -0.199 0.000 1.359 227 I CA 0.377 61.601 61.300 -0.128 0.000 1.142 227 I CB 0.521 38.573 38.000 0.087 0.000 1.041 227 I HN 0.040 nan 8.210 nan 0.000 0.403 228 A N 0.824 123.424 122.820 -0.366 0.000 2.015 228 A HA -0.108 4.214 4.320 0.003 0.000 0.219 228 A C 1.827 179.036 177.584 -0.625 0.000 1.163 228 A CA 1.448 53.070 52.037 -0.693 0.000 0.646 228 A CB -0.715 17.317 19.000 -1.614 0.000 0.806 228 A HN 0.584 nan 8.150 nan 0.000 0.448 229 Y N -0.745 119.416 120.300 -0.231 0.000 2.301 229 Y HA 0.197 4.749 4.550 0.003 0.000 0.295 229 Y C 2.842 178.632 175.900 -0.184 0.000 1.119 229 Y CA 0.480 58.509 58.100 -0.118 0.000 1.162 229 Y CB -0.631 37.788 38.460 -0.068 0.000 1.046 229 Y HN 0.267 nan 8.280 nan 0.000 0.538 230 A N -0.291 122.419 122.820 -0.182 0.000 1.930 230 A HA -0.107 4.215 4.320 0.003 0.000 0.217 230 A C 0.923 178.393 177.584 -0.191 0.000 1.175 230 A CA 1.705 53.463 52.037 -0.466 0.000 0.627 230 A CB -0.287 17.882 19.000 -1.384 0.000 0.815 230 A HN 0.331 nan 8.150 nan 0.000 0.443 231 N N -1.434 117.220 118.700 -0.076 0.000 2.710 231 N HA 0.229 4.971 4.740 0.003 0.000 0.244 231 N C -2.671 172.838 175.510 -0.003 0.000 1.321 231 N CA -1.629 51.452 53.050 0.052 0.000 0.758 231 N CB 1.258 39.865 38.487 0.199 0.000 1.284 231 N HN -0.111 nan 8.380 nan 0.000 0.530 232 P HA -0.096 nan 4.420 nan 0.000 0.218 232 P C 1.452 178.745 177.300 -0.012 0.000 1.149 232 P CA 0.661 63.758 63.100 -0.004 0.000 0.817 232 P CB 0.710 32.440 31.700 0.049 0.000 0.785 233 V N 0.944 120.849 119.914 -0.015 0.000 2.261 233 V HA -0.231 3.891 4.120 0.003 0.000 0.246 233 V C 2.724 178.749 176.094 -0.115 0.000 1.047 233 V CA 2.034 64.306 62.300 -0.048 0.000 1.015 233 V CB -1.119 30.693 31.823 -0.018 0.000 0.642 233 V HN 0.126 nan 8.190 nan 0.000 0.446 234 K N 0.148 120.493 120.400 -0.092 0.000 2.057 234 K HA -0.171 4.151 4.320 0.003 0.000 0.207 234 K C 2.230 178.671 176.600 -0.265 0.000 1.049 234 K CA 1.506 57.700 56.287 -0.155 0.000 0.931 234 K CB -0.394 32.062 32.500 -0.075 0.000 0.714 234 K HN 0.408 nan 8.250 nan 0.000 0.440 235 A N 1.168 123.867 122.820 -0.201 0.000 1.892 235 A HA -0.298 4.023 4.320 0.003 0.000 0.218 235 A C 2.125 179.404 177.584 -0.510 0.000 1.188 235 A CA 2.013 53.910 52.037 -0.233 0.000 0.631 235 A CB -0.836 18.103 19.000 -0.102 0.000 0.822 235 A HN 0.593 nan 8.150 nan 0.000 0.447 236 Q N -0.406 118.957 119.800 -0.728 0.000 2.084 236 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 236 Q C 1.588 177.173 176.000 -0.693 0.000 0.978 236 Q CA 1.477 56.503 55.803 -1.295 0.000 0.844 236 Q CB -0.128 28.096 28.738 -0.856 0.000 0.898 236 Q HN 0.806 nan 8.270 nan 0.000 0.426 240 E N 0.834 120.916 120.200 -0.197 0.000 2.150 240 E HA -0.132 4.219 4.350 0.003 0.000 0.193 240 E C 1.605 178.154 176.600 -0.085 0.000 0.985 240 E CA 1.266 57.594 56.400 -0.121 0.000 0.814 240 E CB -0.079 29.535 29.700 -0.142 0.000 0.752 240 E HN 0.751 nan 8.360 nan 0.000 0.466 241 E N 0.717 120.855 120.200 -0.103 0.000 2.077 241 E HA -0.184 4.167 4.350 0.003 0.000 0.193 241 E C 2.109 178.682 176.600 -0.044 0.000 0.989 241 E CA 0.898 57.256 56.400 -0.070 0.000 0.800 241 E CB -0.105 29.547 29.700 -0.080 0.000 0.746 241 E HN 0.212 nan 8.360 nan 0.000 0.452 242 A N 1.045 123.837 122.820 -0.046 0.000 1.940 242 A HA -0.157 4.165 4.320 0.003 0.000 0.219 242 A C 2.377 179.952 177.584 -0.015 0.000 1.176 242 A CA 1.753 53.777 52.037 -0.022 0.000 0.631 242 A CB -0.568 18.424 19.000 -0.014 0.000 0.814 242 A HN 0.257 nan 8.150 nan 0.000 0.446 243 V N -2.398 117.504 119.914 -0.020 0.000 3.647 243 V HA 0.171 4.293 4.120 0.003 0.000 0.279 243 V C 0.410 176.506 176.094 0.005 0.000 1.314 243 V CA 0.124 62.420 62.300 -0.008 0.000 1.125 243 V CB -1.083 30.730 31.823 -0.016 0.000 0.907 243 V HN 0.449 nan 8.190 nan 0.000 0.434 244 N N 2.629 121.326 118.700 -0.004 0.000 2.442 244 N HA 0.235 4.977 4.740 0.003 0.000 0.265 244 N C -1.366 174.146 175.510 0.004 0.000 1.138 244 N CA -1.784 51.265 53.050 -0.001 0.000 0.956 244 N CB 1.750 40.231 38.487 -0.012 0.000 1.067 244 N HN 0.143 nan 8.380 nan 0.000 0.474 245 P HA -0.123 nan 4.420 nan 0.000 0.218 245 P C 0.685 177.987 177.300 0.005 0.000 1.146 245 P CA 1.033 64.138 63.100 0.008 0.000 0.813 245 P CB 0.077 31.783 31.700 0.009 0.000 0.778 246 A N -0.282 122.539 122.820 0.002 0.000 2.125 246 A HA -0.140 4.181 4.320 0.003 0.000 0.219 246 A C 1.846 179.431 177.584 0.001 0.000 1.156 246 A CA 1.309 53.346 52.037 0.001 0.000 0.671 246 A CB -0.890 18.109 19.000 -0.002 0.000 0.794 246 A HN 0.170 nan 8.150 nan 0.000 0.459 247 N N -1.365 117.336 118.700 0.001 0.000 2.236 247 N HA 0.205 4.947 4.740 0.003 0.000 0.196 247 N C 1.052 176.567 175.510 0.008 0.000 1.114 247 N CA 0.987 54.039 53.050 0.003 0.000 0.859 247 N CB 0.891 39.377 38.487 -0.001 0.000 0.982 247 N HN 0.588 nan 8.380 nan 0.000 0.493 248 G N -0.207 108.598 108.800 0.007 0.000 2.184 248 G HA2 -0.039 3.923 3.960 0.003 0.000 0.206 248 G HA3 -0.039 3.923 3.960 0.003 0.000 0.206 248 G C 0.436 175.339 174.900 0.006 0.000 0.995 248 G CA 0.159 45.264 45.100 0.008 0.000 0.651 248 G HN 0.737 nan 8.290 nan 0.000 0.511 249 G N -2.006 106.798 108.800 0.007 0.000 2.712 249 G HA2 0.393 4.355 3.960 0.003 0.000 0.683 249 G HA3 0.393 4.355 3.960 0.003 0.000 0.683 249 G C 0.202 175.109 174.900 0.011 0.000 1.320 249 G CA 0.443 45.548 45.100 0.009 0.000 0.847 249 G HN 1.972 nan 8.290 nan 0.000 0.553 250 V N -1.745 118.177 119.914 0.014 0.000 3.234 250 V HA 0.829 4.951 4.120 0.003 0.000 0.317 250 V C 1.193 177.302 176.094 0.026 0.000 1.147 250 V CA -1.351 60.963 62.300 0.024 0.000 1.037 250 V CB 1.550 33.383 31.823 0.017 0.000 1.148 250 V HN 0.995 nan 8.190 nan 0.000 0.455 251 I N 1.307 121.906 120.570 0.048 0.000 2.505 251 I HA 0.184 4.356 4.170 0.003 0.000 0.287 251 I C 0.946 177.080 176.117 0.028 0.000 1.104 251 I CA 0.697 62.021 61.300 0.040 0.000 1.387 251 I CB 0.331 38.381 38.000 0.083 0.000 1.404 251 I HN 0.811 nan 8.210 nan 0.000 0.528 252 E N 3.261 123.468 120.200 0.012 0.000 2.601 252 E HA 0.126 4.477 4.350 0.003 0.000 0.219 252 E C -0.077 176.524 176.600 0.001 0.000 0.964 252 E CA -0.071 56.338 56.400 0.015 0.000 1.050 252 E CB 1.012 30.726 29.700 0.023 0.000 1.068 252 E HN 0.547 nan 8.360 nan 0.000 0.496 253 S N -0.136 115.560 115.700 -0.007 0.000 2.540 253 S HA 0.237 4.709 4.470 0.003 0.000 0.275 253 S C 0.372 174.961 174.600 -0.019 0.000 1.123 253 S CA -0.697 57.493 58.200 -0.016 0.000 0.907 253 S CB 1.142 64.329 63.200 -0.022 0.000 1.081 253 S HN -0.025 nan 8.310 nan 0.000 0.476 254 N N 2.477 121.161 118.700 -0.027 0.000 2.272 254 N HA -0.102 4.639 4.740 0.003 0.000 0.185 254 N C 1.838 177.324 175.510 -0.039 0.000 1.014 254 N CA 1.379 54.404 53.050 -0.042 0.000 0.870 254 N CB -0.500 37.950 38.487 -0.061 0.000 0.975 254 N HN 0.735 nan 8.380 nan 0.000 0.433 255 A N 0.651 123.451 122.820 -0.033 0.000 2.076 255 A HA -0.129 4.193 4.320 0.003 0.000 0.220 255 A C 1.191 178.767 177.584 -0.013 0.000 1.160 255 A CA 1.410 53.430 52.037 -0.029 0.000 0.653 255 A CB -0.034 18.947 19.000 -0.032 0.000 0.801 255 A HN 0.092 nan 8.150 nan 0.000 0.455 256 D N -0.042 120.351 120.400 -0.012 0.000 2.402 256 D HA 0.076 4.718 4.640 0.003 0.000 0.216 256 D C -0.402 175.954 176.300 0.093 0.000 1.128 256 D CA -0.252 53.749 54.000 0.001 0.000 0.833 256 D CB -0.203 40.550 40.800 -0.078 0.000 0.971 256 D HN 0.229 nan 8.370 nan 0.000 0.503 257 N N 1.177 119.900 118.700 0.038 0.000 2.356 257 N HA 0.054 4.795 4.740 0.003 0.000 0.252 257 N C 0.201 175.643 175.510 -0.113 0.000 1.241 257 N CA 0.198 53.244 53.050 -0.007 0.000 0.861 257 N CB 0.595 39.057 38.487 -0.041 0.000 1.075 257 N HN -0.002 nan 8.380 nan 0.000 0.461 258 A N 2.350 125.020 122.820 -0.250 0.000 2.906 258 A HA 0.286 4.608 4.320 0.003 0.000 0.289 258 A C -0.070 177.168 177.584 -0.577 0.000 1.675 258 A CA -0.142 51.461 52.037 -0.723 0.000 1.372 258 A CB -0.485 17.830 19.000 -1.141 0.000 1.091 258 A HN 0.463 nan 8.150 nan 0.000 0.579 259 T N 2.102 116.302 114.554 -0.589 0.000 2.840 259 T HA 0.307 4.659 4.350 0.003 0.000 0.287 259 T C -1.040 173.387 174.700 -0.455 0.000 0.991 259 T CA -0.164 61.708 62.100 -0.380 0.000 0.964 259 T CB 0.616 69.400 68.868 -0.139 0.000 0.954 259 T HN 0.601 nan 8.240 nan 0.000 0.438 260 W N 4.775 125.675 121.300 -0.667 0.000 2.360 260 W HA 0.427 5.088 4.660 0.003 0.000 0.344 260 W C 0.082 176.465 176.519 -0.226 0.000 1.025 260 W CA -1.468 55.554 57.345 -0.538 0.000 1.480 260 W CB -0.139 29.001 29.460 -0.533 0.000 1.350 260 W HN 0.500 nan 8.180 nan 0.000 0.382 261 N N 4.227 122.815 118.700 -0.187 0.000 3.245 261 N HA -0.045 4.697 4.740 0.003 0.000 0.296 261 N C -0.325 174.968 175.510 -0.362 0.000 1.254 261 N CA 0.060 52.990 53.050 -0.201 0.000 1.190 261 N CB -0.429 37.997 38.487 -0.102 0.000 1.460 261 N HN 0.446 nan 8.380 nan 0.000 0.538 262 Y N 0.483 120.156 120.300 -1.045 0.000 2.584 262 Y HA 0.315 4.867 4.550 0.003 0.000 0.254 262 Y C -0.289 174.592 175.900 -1.697 0.000 1.177 262 Y CA -0.361 56.743 58.100 -1.660 0.000 1.216 262 Y CB 0.085 36.880 38.460 -2.775 0.000 1.172 262 Y HN 0.232 nan 8.280 nan 0.000 0.529 263 F N -1.338 118.337 119.950 -0.458 0.000 2.735 263 F HA 0.280 4.809 4.527 0.003 0.000 0.308 263 F C 1.410 177.036 175.800 -0.291 0.000 1.112 263 F CA -0.331 57.451 58.000 -0.364 0.000 1.235 263 F CB 0.111 38.947 39.000 -0.274 0.000 1.027 263 F HN -0.050 nan 8.300 nan 0.000 0.528 264 E N 0.230 120.296 120.200 -0.224 0.000 2.204 264 E HA -0.131 4.221 4.350 0.003 0.000 0.195 264 E C 1.508 178.022 176.600 -0.145 0.000 0.990 264 E CA 1.726 58.035 56.400 -0.151 0.000 0.821 264 E CB -0.038 29.578 29.700 -0.141 0.000 0.750 264 E HN 0.348 nan 8.360 nan 0.000 0.477 265 T N -2.624 111.813 114.554 -0.196 0.000 3.182 265 T HA 0.249 4.601 4.350 0.003 0.000 0.277 265 T C 0.369 174.984 174.700 -0.142 0.000 1.013 265 T CA -0.026 61.978 62.100 -0.160 0.000 0.900 265 T CB 0.408 69.172 68.868 -0.172 0.000 1.098 265 T HN 0.082 nan 8.240 nan 0.000 0.543 266 S N 0.184 115.818 115.700 -0.111 0.000 3.888 266 S HA 0.510 4.982 4.470 0.003 0.000 0.307 266 S C -1.563 173.048 174.600 0.018 0.000 1.122 266 S CA -0.931 57.243 58.200 -0.044 0.000 1.197 266 S CB 1.022 64.190 63.200 -0.053 0.000 1.533 266 S HN 0.172 nan 8.310 nan 0.000 0.696 267 Q N 2.203 122.053 119.800 0.083 0.000 2.347 267 Q HA 0.388 4.730 4.340 0.003 0.000 0.265 267 Q C -1.285 174.622 176.000 -0.156 0.000 1.024 267 Q CA -0.401 55.401 55.803 -0.002 0.000 0.731 267 Q CB 1.588 30.331 28.738 0.009 0.000 1.245 267 Q HN 0.660 nan 8.270 nan 0.000 0.472 268 N N 4.516 122.985 118.700 -0.386 0.000 2.411 268 N HA -0.032 4.710 4.740 0.003 0.000 0.261 268 N C -1.619 173.603 175.510 -0.480 0.000 1.248 268 N CA -0.583 51.931 53.050 -0.893 0.000 0.885 268 N CB 1.048 39.178 38.487 -0.594 0.000 1.062 268 N HN 0.279 nan 8.380 nan 0.000 0.471 269 P HA -0.053 nan 4.420 nan 0.000 0.222 269 P C 1.617 178.769 177.300 -0.246 0.000 1.153 269 P CA 0.889 63.829 63.100 -0.266 0.000 0.798 269 P CB 0.396 32.001 31.700 -0.158 0.000 0.796 270 I N -1.465 118.974 120.570 -0.218 0.000 2.252 270 I HA -0.249 3.922 4.170 0.003 0.000 0.245 270 I C 2.743 178.730 176.117 -0.216 0.000 1.102 270 I CA 1.341 62.537 61.300 -0.173 0.000 1.385 270 I CB -0.831 37.118 38.000 -0.085 0.000 1.064 270 I HN -0.127 nan 8.210 nan 0.000 0.414 271 Y N 1.703 121.841 120.300 -0.270 0.000 2.097 271 Y HA -0.275 4.277 4.550 0.003 0.000 0.282 271 Y C 2.456 178.186 175.900 -0.283 0.000 1.152 271 Y CA 1.924 59.879 58.100 -0.242 0.000 1.136 271 Y CB -0.576 37.757 38.460 -0.211 0.000 0.975 271 Y HN -0.133 nan 8.280 nan 0.000 0.498 272 V N 0.556 120.245 119.914 -0.375 0.000 2.295 272 V HA -0.316 3.805 4.120 0.003 0.000 0.246 272 V C 2.697 178.269 176.094 -0.869 0.000 1.049 272 V CA 1.922 63.900 62.300 -0.536 0.000 1.024 272 V CB -1.681 29.931 31.823 -0.351 0.000 0.648 272 V HN 0.582 nan 8.190 nan 0.000 0.447 273 A N 0.845 123.202 122.820 -0.772 0.000 1.898 273 A HA -0.210 4.112 4.320 0.003 0.000 0.216 273 A C 2.481 179.772 177.584 -0.488 0.000 1.181 273 A CA 2.398 53.957 52.037 -0.796 0.000 0.620 273 A CB -0.999 17.738 19.000 -0.439 0.000 0.819 273 A HN 0.640 nan 8.150 nan 0.000 0.442 274 T N -3.117 111.170 114.554 -0.446 0.000 2.915 274 T HA -0.062 4.290 4.350 0.003 0.000 0.269 274 T C 1.740 176.217 174.700 -0.371 0.000 1.071 274 T CA 1.418 63.288 62.100 -0.385 0.000 1.132 274 T CB -0.183 68.421 68.868 -0.441 0.000 0.878 274 T HN 0.281 nan 8.240 nan 0.000 0.479 275 R N -0.537 119.673 120.500 -0.485 0.000 2.300 275 R HA 0.332 4.674 4.340 0.003 0.000 0.199 275 R C -0.387 175.808 176.300 -0.175 0.000 0.920 275 R CA -0.420 55.439 56.100 -0.401 0.000 1.046 275 R CB -0.612 29.298 30.300 -0.651 0.000 0.984 275 R HN 0.398 nan 8.270 nan 0.000 0.493 276 Y N 2.298 122.480 120.300 -0.197 0.000 2.810 276 Y HA -0.131 4.420 4.550 0.003 0.000 0.332 276 Y C 0.961 176.804 175.900 -0.095 0.000 1.243 276 Y CA 0.108 58.134 58.100 -0.123 0.000 1.537 276 Y CB -0.018 38.386 38.460 -0.092 0.000 1.265 276 Y HN 0.265 nan 8.280 nan 0.000 0.572 277 N N -0.037 118.715 118.700 0.086 0.000 2.878 277 N HA -0.229 4.512 4.740 0.003 0.000 0.247 277 N C -0.147 175.361 175.510 -0.002 0.000 1.021 277 N CA 0.985 54.042 53.050 0.012 0.000 0.873 277 N CB -0.963 37.513 38.487 -0.017 0.000 1.128 277 N HN 0.863 nan 8.380 nan 0.000 0.571 278 Q N -0.102 119.691 119.800 -0.012 0.000 2.386 278 Q HA 0.310 4.651 4.340 0.003 0.000 0.282 278 Q C 0.251 176.222 176.000 -0.048 0.000 1.050 278 Q CA -0.052 55.732 55.803 -0.032 0.000 0.918 278 Q CB 0.718 29.416 28.738 -0.068 0.000 1.266 278 Q HN 0.053 nan 8.270 nan 0.000 0.423 279 V N 2.470 122.339 119.914 -0.075 0.000 2.599 279 V HA -0.058 4.064 4.120 0.003 0.000 0.300 279 V C 0.490 176.512 176.094 -0.120 0.000 1.034 279 V CA -0.109 62.120 62.300 -0.118 0.000 1.115 279 V CB 0.935 32.623 31.823 -0.225 0.000 0.934 279 V HN 0.748 nan 8.190 nan 0.000 0.485 280 Q N 2.637 122.392 119.800 -0.075 0.000 2.340 280 Q HA 0.113 4.455 4.340 0.003 0.000 0.249 280 Q C 1.481 177.461 176.000 -0.033 0.000 0.957 280 Q CA 0.182 55.956 55.803 -0.049 0.000 0.882 280 Q CB 1.313 30.034 28.738 -0.028 0.000 1.235 280 Q HN 0.976 nan 8.270 nan 0.000 0.439 281 T N 0.857 115.401 114.554 -0.016 0.000 2.720 281 T HA -0.201 4.150 4.350 0.003 0.000 0.268 281 T C 1.922 176.643 174.700 0.036 0.000 1.037 281 T CA 1.872 63.987 62.100 0.025 0.000 1.144 281 T CB -0.305 68.574 68.868 0.019 0.000 0.864 281 T HN 0.849 nan 8.240 nan 0.000 0.444 282 S N 1.150 116.856 115.700 0.011 0.000 2.507 282 S HA -0.071 4.400 4.470 0.003 0.000 0.235 282 S C 0.955 175.553 174.600 -0.002 0.000 0.988 282 S CA 0.707 58.908 58.200 0.003 0.000 0.944 282 S CB -0.114 63.084 63.200 -0.003 0.000 0.762 282 S HN 0.363 nan 8.310 nan 0.000 0.526 283 D N 0.131 120.532 120.400 0.002 0.000 2.440 283 D HA 0.123 4.765 4.640 0.003 0.000 0.216 283 D C 0.212 176.512 176.300 -0.000 0.000 1.150 283 D CA 0.085 54.077 54.000 -0.013 0.000 0.832 283 D CB -0.031 40.751 40.800 -0.029 0.000 0.992 283 D HN 0.578 nan 8.370 nan 0.000 0.502 284 H N -0.346 118.656 119.070 -0.114 0.000 2.767 284 H HA 0.279 4.836 4.556 0.003 0.000 0.235 284 H C 0.827 176.103 175.328 -0.088 0.000 1.256 284 H CA 0.373 56.334 56.048 -0.145 0.000 0.957 284 H CB 0.149 29.813 29.762 -0.164 0.000 2.117 284 H HN 0.152 nan 8.280 nan 0.000 0.602 285 G N 0.384 109.119 108.800 -0.108 0.000 2.153 285 G HA2 -0.316 3.646 3.960 0.003 0.000 0.252 285 G HA3 -0.316 3.646 3.960 0.003 0.000 0.252 285 G C 1.172 176.034 174.900 -0.064 0.000 0.994 285 G CA 0.637 45.667 45.100 -0.116 0.000 0.698 285 G HN 1.223 nan 8.290 nan 0.000 0.521 286 G N -2.771 106.019 108.800 -0.018 0.000 2.143 286 G HA2 0.128 4.090 3.960 0.003 0.000 0.249 286 G HA3 0.128 4.090 3.960 0.003 0.000 0.249 286 G C 0.729 175.643 174.900 0.024 0.000 0.981 286 G CA 1.264 46.365 45.100 0.003 0.000 0.665 286 G HN 2.340 nan 8.290 nan 0.000 0.528 287 V N -3.039 116.909 119.914 0.058 0.000 2.680 287 V HA 0.890 5.012 4.120 0.003 0.000 0.309 287 V C -2.430 173.798 176.094 0.224 0.000 1.052 287 V CA -3.057 59.306 62.300 0.105 0.000 0.908 287 V CB 2.255 34.122 31.823 0.072 0.000 1.001 287 V HN 0.003 nan 8.190 nan 0.000 0.431 288 P HA 0.209 nan 4.420 nan 0.000 0.269 288 P C -0.469 176.807 177.300 -0.040 0.000 1.209 288 P CA -0.084 63.036 63.100 0.034 0.000 0.776 288 P CB 0.543 32.252 31.700 0.015 0.000 0.876 289 C N 4.643 123.743 119.300 -0.332 0.000 2.369 289 C HA 0.346 4.807 4.460 0.003 0.000 0.358 289 C C 1.361 176.259 174.990 -0.152 0.000 1.274 289 C CA -0.234 58.501 59.018 -0.471 0.000 1.935 289 C CB -1.497 25.734 27.740 -0.849 0.000 2.431 289 C HN 0.538 nan 8.230 nan 0.000 0.545 290 L N 4.552 125.747 121.223 -0.046 0.000 2.693 290 L HA 0.129 4.471 4.340 0.003 0.000 0.235 290 L C 2.201 179.092 176.870 0.034 0.000 1.127 290 L CA 0.457 55.305 54.840 0.014 0.000 0.914 290 L CB -0.147 41.942 42.059 0.049 0.000 1.193 290 L HN 0.921 nan 8.230 nan 0.000 0.502 291 T N -3.149 111.435 114.554 0.049 0.000 3.107 291 T HA 0.410 4.762 4.350 0.003 0.000 0.249 291 T C 1.048 175.662 174.700 -0.144 0.000 1.096 291 T CA 0.349 62.501 62.100 0.087 0.000 1.012 291 T CB 0.332 69.389 68.868 0.315 0.000 0.977 291 T HN 0.395 nan 8.240 nan 0.000 0.527 292 G N -0.416 108.302 108.800 -0.137 0.000 2.698 292 G HA2 0.250 4.211 3.960 0.003 0.000 0.225 292 G HA3 0.250 4.211 3.960 0.003 0.000 0.225 292 G C 0.261 175.085 174.900 -0.127 0.000 1.345 292 G CA -0.449 44.499 45.100 -0.254 0.000 0.871 292 G HN 0.907 nan 8.290 nan 0.000 0.540 293 G N -1.907 106.822 108.800 -0.118 0.000 2.446 293 G HA2 0.411 4.372 3.960 0.003 0.000 0.202 293 G HA3 0.411 4.372 3.960 0.003 0.000 0.202 293 G C 0.872 175.824 174.900 0.086 0.000 1.842 293 G CA 1.373 46.498 45.100 0.042 0.000 0.703 293 G HN 0.653 nan 8.290 nan 0.000 0.731 294 D N 0.661 121.085 120.400 0.039 0.000 2.263 294 D HA 0.088 4.729 4.640 0.003 0.000 0.208 294 D C 0.414 176.804 176.300 0.149 0.000 0.971 294 D CA 1.021 55.074 54.000 0.088 0.000 0.867 294 D CB 0.145 41.071 40.800 0.211 0.000 0.929 294 D HN 0.169 nan 8.370 nan 0.000 0.492 295 T N -0.663 113.911 114.554 0.033 0.000 2.921 295 T HA 0.411 4.762 4.350 0.003 0.000 0.297 295 T C -0.831 173.783 174.700 -0.145 0.000 1.013 295 T CA -0.645 61.453 62.100 -0.003 0.000 0.990 295 T CB 2.104 70.877 68.868 -0.160 0.000 1.023 295 T HN -0.093 nan 8.240 nan 0.000 0.447 296 H N 0.435 119.508 119.070 0.004 0.000 2.754 296 H HA 0.768 5.326 4.556 0.003 0.000 0.352 296 H C 0.205 175.612 175.328 0.131 0.000 1.213 296 H CA -0.514 55.571 56.048 0.061 0.000 1.244 296 H CB 1.009 30.842 29.762 0.118 0.000 1.843 296 H HN 0.826 nan 8.280 nan 0.000 0.587 297 A N 0.737 123.760 122.820 0.338 0.000 2.462 297 A HA 0.527 4.849 4.320 0.003 0.000 0.243 297 A C 0.196 177.961 177.584 0.301 0.000 1.076 297 A CA 0.116 52.413 52.037 0.433 0.000 0.773 297 A CB -0.442 18.755 19.000 0.328 0.000 1.010 297 A HN 0.775 nan 8.150 nan 0.000 0.493 298 A N 1.512 124.547 122.820 0.358 0.000 2.371 298 A HA 0.536 4.857 4.320 0.003 0.000 0.257 298 A C 1.505 179.131 177.584 0.070 0.000 1.089 298 A CA 0.205 52.363 52.037 0.202 0.000 0.794 298 A CB -0.043 19.124 19.000 0.278 0.000 1.029 298 A HN 2.000 nan 8.150 nan 0.000 0.488 299 A N 1.651 124.420 122.820 -0.085 0.000 1.940 299 A HA -0.173 4.148 4.320 0.003 0.000 0.219 299 A C 1.459 179.022 177.584 -0.036 0.000 1.176 299 A CA 2.379 54.281 52.037 -0.224 0.000 0.631 299 A CB -0.814 17.654 19.000 -0.886 0.000 0.814 299 A HN 0.863 nan 8.150 nan 0.000 0.446 300 D N -0.237 120.208 120.400 0.076 0.000 2.078 300 D HA -0.138 4.504 4.640 0.003 0.000 0.193 300 D C 1.790 178.410 176.300 0.533 0.000 0.990 300 D CA 1.300 55.475 54.000 0.291 0.000 0.827 300 D CB -0.327 40.677 40.800 0.339 0.000 0.975 300 D HN 0.463 nan 8.370 nan 0.000 0.451 301 I N 0.432 121.277 120.570 0.459 0.000 2.264 301 I HA -0.228 3.943 4.170 0.003 0.000 0.248 301 I C 1.825 178.041 176.117 0.165 0.000 1.111 301 I CA 1.178 62.606 61.300 0.215 0.000 1.382 301 I CB 0.078 38.073 38.000 -0.009 0.000 1.060 301 I HN 0.024 nan 8.210 nan 0.000 0.418 302 I N -0.226 120.356 120.570 0.020 0.000 2.353 302 I HA -0.309 3.863 4.170 0.003 0.000 0.248 302 I C 2.612 178.775 176.117 0.078 0.000 1.119 302 I CA 0.826 62.064 61.300 -0.103 0.000 1.417 302 I CB -0.390 37.452 38.000 -0.263 0.000 1.078 302 I HN 0.379 nan 8.210 nan 0.000 0.421 303 C N -0.078 119.316 119.300 0.156 0.000 2.413 303 C HA -0.184 4.278 4.460 0.003 0.000 0.276 303 C C 1.786 176.810 174.990 0.057 0.000 1.236 303 C CA 0.168 59.265 59.018 0.131 0.000 1.735 303 C CB -1.038 26.788 27.740 0.144 0.000 2.031 303 C HN 0.265 nan 8.230 nan 0.000 0.474 307 G N 0.267 109.079 108.800 0.020 0.000 2.440 307 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 307 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 307 G C 0.761 175.732 174.900 0.119 0.000 1.154 307 G CA 1.001 46.092 45.100 -0.016 0.000 0.767 307 G HN 0.271 nan 8.290 nan 0.000 0.552 308 Y N 0.571 120.953 120.300 0.136 0.000 2.529 308 Y HA 0.195 4.746 4.550 0.002 0.000 0.290 308 Y C 0.939 176.953 175.900 0.189 0.000 1.177 308 Y CA -0.442 57.742 58.100 0.139 0.000 1.305 308 Y CB 0.228 38.826 38.460 0.229 0.000 1.047 308 Y HN 0.060 nan 8.280 nan 0.000 0.522 309 K N 0.708 121.288 120.400 0.300 0.000 3.148 309 K HA -0.247 4.075 4.320 0.003 0.000 0.267 309 K C -0.629 176.138 176.600 0.279 0.000 0.996 309 K CA 0.727 57.155 56.287 0.235 0.000 0.737 309 K CB -1.608 31.008 32.500 0.193 0.000 1.308 309 K HN 0.386 nan 8.250 nan 0.000 0.470 310 D N 0.966 121.529 120.400 0.272 0.000 2.325 310 D HA 0.111 4.753 4.640 0.003 0.000 0.251 310 D C 0.861 177.095 176.300 -0.110 0.000 1.196 310 D CA -0.287 53.828 54.000 0.193 0.000 0.866 310 D CB 0.538 41.436 40.800 0.163 0.000 1.101 310 D HN 0.007 nan 8.370 nan 0.000 0.476 311 N N 2.802 121.424 118.700 -0.131 0.000 2.573 311 N HA -0.054 4.688 4.740 0.003 0.000 0.187 311 N C 1.258 176.466 175.510 -0.503 0.000 1.107 311 N CA 0.353 53.276 53.050 -0.212 0.000 0.918 311 N CB 0.089 38.568 38.487 -0.012 0.000 0.966 311 N HN 0.440 nan 8.380 nan 0.000 0.448 312 R N 0.164 120.152 120.500 -0.853 0.000 2.276 312 R HA 0.158 4.499 4.340 0.003 0.000 0.203 312 R C 1.823 177.387 176.300 -1.227 0.000 1.017 312 R CA 0.215 55.619 56.100 -1.161 0.000 1.010 312 R CB 0.128 29.442 30.300 -1.643 0.000 0.900 312 R HN 0.199 nan 8.270 nan 0.000 0.469 313 R N 1.206 121.176 120.500 -0.884 0.000 2.096 313 R HA -0.211 4.130 4.340 0.003 0.000 0.240 313 R C 2.133 177.973 176.300 -0.767 0.000 1.139 313 R CA 2.099 57.675 56.100 -0.875 0.000 0.952 313 R CB -0.230 29.545 30.300 -0.874 0.000 0.854 313 R HN 0.470 nan 8.270 nan 0.000 0.436 314 E N 0.640 120.571 120.200 -0.448 0.000 2.268 314 E HA -0.158 4.194 4.350 0.003 0.000 0.195 314 E C 1.234 177.757 176.600 -0.128 0.000 0.995 314 E CA 0.873 57.218 56.400 -0.091 0.000 0.836 314 E CB 0.074 29.802 29.700 0.047 0.000 0.763 314 E HN 0.119 nan 8.360 nan 0.000 0.491 315 K N 0.006 120.223 120.400 -0.305 0.000 2.243 315 K HA 0.014 4.336 4.320 0.003 0.000 0.201 315 K C 1.642 178.121 176.600 -0.202 0.000 1.051 315 K CA 0.642 56.834 56.287 -0.159 0.000 0.970 315 K CB -0.108 32.335 32.500 -0.095 0.000 0.755 315 K HN 0.212 nan 8.250 nan 0.000 0.465 316 F N 0.044 119.397 119.950 -0.996 0.000 2.317 316 F HA 0.201 4.730 4.527 0.004 0.000 0.293 316 F C 0.756 176.007 175.800 -0.914 0.000 1.085 316 F CA -0.387 56.714 58.000 -1.498 0.000 1.390 316 F CB -0.263 36.896 39.000 -3.069 0.000 1.077 316 F HN -0.227 nan 8.300 nan 0.000 0.517 317 F N -0.761 119.142 119.950 -0.079 0.000 2.577 317 F HA 0.451 4.979 4.527 0.002 0.000 0.318 317 F C 0.581 176.502 175.800 0.202 0.000 1.065 317 F CA -2.069 55.971 58.000 0.067 0.000 0.929 317 F CB 0.478 39.494 39.000 0.027 0.000 1.237 317 F HN -0.336 nan 8.300 nan 0.000 0.468 318 T N -1.073 113.733 114.554 0.420 0.000 2.904 318 T HA 0.363 4.714 4.350 0.003 0.000 0.290 318 T C -0.089 174.808 174.700 0.329 0.000 1.018 318 T CA -0.970 61.318 62.100 0.313 0.000 1.075 318 T CB 0.640 69.635 68.868 0.211 0.000 0.986 318 T HN 0.497 nan 8.240 nan 0.000 0.523 319 K N 1.769 122.269 120.400 0.167 0.000 2.414 319 K HA 0.211 4.533 4.320 0.003 0.000 0.272 319 K C 0.958 177.581 176.600 0.038 0.000 0.993 319 K CA -0.274 55.989 56.287 -0.039 0.000 0.964 319 K CB 0.503 32.935 32.500 -0.112 0.000 0.925 319 K HN 0.857 nan 8.250 nan 0.000 0.487 320 S N 1.125 116.824 115.700 -0.001 0.000 2.614 320 S HA 0.059 4.531 4.470 0.003 0.000 0.265 320 S C 0.485 175.067 174.600 -0.029 0.000 1.303 320 S CA -0.380 57.854 58.200 0.056 0.000 1.000 320 S CB 0.927 64.233 63.200 0.178 0.000 0.935 320 S HN 0.604 nan 8.310 nan 0.000 0.551 321 E N 0.215 120.328 120.200 -0.145 0.000 2.476 321 E HA 0.127 4.479 4.350 0.003 0.000 0.196 321 E C -0.938 175.492 176.600 -0.282 0.000 1.029 321 E CA -0.207 56.068 56.400 -0.208 0.000 0.896 321 E CB 0.206 29.770 29.700 -0.227 0.000 1.012 321 E HN 0.664 nan 8.360 nan 0.000 0.475 322 W N 1.684 122.892 121.300 -0.153 0.000 2.266 322 W HA 0.312 4.973 4.660 0.002 0.000 0.317 322 W C 0.579 177.032 176.519 -0.110 0.000 1.310 322 W CA -0.774 56.475 57.345 -0.159 0.000 1.207 322 W CB 0.557 29.896 29.460 -0.201 0.000 1.199 322 W HN -0.065 nan 8.180 nan 0.000 0.544 323 A N 3.209 126.128 122.820 0.164 0.000 2.566 323 A HA 0.387 4.708 4.320 0.003 0.000 0.245 323 A C 1.390 179.007 177.584 0.055 0.000 1.056 323 A CA 0.914 52.994 52.037 0.072 0.000 0.757 323 A CB -0.650 18.382 19.000 0.054 0.000 0.979 323 A HN 1.622 nan 8.150 nan 0.000 0.508 324 G N 1.605 110.420 108.800 0.024 0.000 2.168 324 G HA2 -0.244 3.718 3.960 0.003 0.000 0.263 324 G HA3 -0.244 3.718 3.960 0.003 0.000 0.263 324 G C 0.095 174.999 174.900 0.006 0.000 0.977 324 G CA 0.769 45.875 45.100 0.010 0.000 0.659 324 G HN 0.995 nan 8.290 nan 0.000 0.533 325 Q N -0.109 119.700 119.800 0.015 0.000 2.347 325 Q HA 0.344 4.686 4.340 0.003 0.000 0.265 325 Q C -0.010 175.958 176.000 -0.053 0.000 1.024 325 Q CA -0.844 54.962 55.803 0.004 0.000 0.731 325 Q CB 1.441 30.197 28.738 0.029 0.000 1.245 325 Q HN 0.128 nan 8.270 nan 0.000 0.472 326 D N 0.848 121.158 120.400 -0.151 0.000 2.117 326 D HA -0.100 4.541 4.640 0.003 0.000 0.197 326 D C -0.359 175.520 176.300 -0.701 0.000 0.987 326 D CA 1.722 55.439 54.000 -0.471 0.000 0.829 326 D CB 0.294 40.725 40.800 -0.615 0.000 0.961 326 D HN 0.398 nan 8.370 nan 0.000 0.460 327 Y N -0.797 119.543 120.300 0.067 0.000 2.329 327 Y HA 0.495 5.047 4.550 0.002 0.000 0.328 327 Y C -0.562 175.360 175.900 0.038 0.000 0.992 327 Y CA -0.938 57.182 58.100 0.034 0.000 1.151 327 Y CB 2.144 40.599 38.460 -0.009 0.000 1.150 327 Y HN -0.417 nan 8.280 nan 0.000 0.450 328 V N 2.685 122.724 119.914 0.209 0.000 2.610 328 V HA 0.728 4.849 4.120 0.003 0.000 0.298 328 V C 0.197 176.496 176.094 0.342 0.000 1.067 328 V CA -0.872 61.583 62.300 0.258 0.000 0.894 328 V CB 1.635 33.604 31.823 0.242 0.000 1.015 328 V HN 0.934 nan 8.190 nan 0.000 0.432 332 R N 1.065 121.475 120.500 -0.149 0.000 2.404 332 R HA 0.454 4.796 4.340 0.003 0.000 0.291 332 R C 0.013 176.223 176.300 -0.151 0.000 1.025 332 R CA 0.321 56.356 56.100 -0.109 0.000 0.991 332 R CB 1.512 31.759 30.300 -0.088 0.000 1.053 332 R HN 0.869 nan 8.270 nan 0.000 0.479 333 G N 2.929 111.629 108.800 -0.166 0.000 2.385 333 G HA2 -0.221 3.741 3.960 0.003 0.000 0.294 333 G HA3 -0.221 3.741 3.960 0.003 0.000 0.294 333 G C -0.095 174.717 174.900 -0.145 0.000 1.070 333 G CA 0.420 45.383 45.100 -0.228 0.000 1.172 333 G HN 0.657 nan 8.290 nan 0.000 0.516 334 I N -3.535 116.977 120.570 -0.098 0.000 3.322 334 I HA 0.811 4.983 4.170 0.003 0.000 0.313 334 I C 0.354 176.450 176.117 -0.035 0.000 1.129 334 I CA -1.810 59.457 61.300 -0.054 0.000 0.963 334 I CB 1.744 39.720 38.000 -0.039 0.000 1.273 334 I HN -0.091 nan 8.210 nan 0.000 0.473 335 V N 3.432 123.338 119.914 -0.013 0.000 2.421 335 V HA 0.146 4.268 4.120 0.003 0.000 0.271 335 V C 0.445 176.544 176.094 0.008 0.000 1.031 335 V CA 0.162 62.463 62.300 0.001 0.000 1.032 335 V CB -0.072 31.756 31.823 0.010 0.000 1.009 335 V HN 0.372 nan 8.190 nan 0.000 0.477 336 I N 9.373 129.950 120.570 0.012 0.000 2.533 336 I HA 0.190 4.362 4.170 0.003 0.000 0.284 336 I C -1.460 174.668 176.117 0.020 0.000 1.109 336 I CA -1.244 60.065 61.300 0.015 0.000 1.412 336 I CB 0.863 38.883 38.000 0.035 0.000 1.396 336 I HN 0.474 nan 8.210 nan 0.000 0.543 337 P HA 0.132 nan 4.420 nan 0.000 0.276 337 P C -0.687 176.638 177.300 0.041 0.000 1.252 337 P CA -0.557 62.575 63.100 0.054 0.000 0.802 337 P CB 0.600 32.363 31.700 0.104 0.000 1.035 338 E N 0.765 120.994 120.200 0.048 0.000 2.417 338 E HA -0.030 4.322 4.350 0.003 0.000 0.261 338 E C 1.059 177.698 176.600 0.065 0.000 1.000 338 E CA -0.100 56.324 56.400 0.040 0.000 0.919 338 E CB 0.510 30.235 29.700 0.041 0.000 0.955 338 E HN 0.364 nan 8.360 nan 0.000 0.455 339 L N 5.601 126.853 121.223 0.049 0.000 2.012 339 L HA -0.290 4.052 4.340 0.003 0.000 0.210 339 L C 2.357 179.334 176.870 0.179 0.000 1.073 339 L CA 3.046 57.940 54.840 0.089 0.000 0.748 339 L CB -0.620 41.477 42.059 0.063 0.000 0.891 339 L HN 0.612 nan 8.230 nan 0.000 0.431 340 K N -1.231 119.238 120.400 0.114 0.000 2.148 340 K HA -0.112 4.210 4.320 0.003 0.000 0.204 340 K C 2.026 178.741 176.600 0.192 0.000 1.050 340 K CA 1.902 58.247 56.287 0.096 0.000 0.942 340 K CB -1.790 30.723 32.500 0.022 0.000 0.724 340 K HN 0.757 nan 8.250 nan 0.000 0.446 341 T N -3.182 111.469 114.554 0.162 0.000 2.904 341 T HA -0.080 4.272 4.350 0.003 0.000 0.243 341 T C 2.218 176.965 174.700 0.079 0.000 1.024 341 T CA 2.042 64.217 62.100 0.124 0.000 1.158 341 T CB -0.126 68.789 68.868 0.077 0.000 0.867 341 T HN 0.538 nan 8.240 nan 0.000 0.429 342 T N -2.512 112.077 114.554 0.058 0.000 2.980 342 T HA 0.382 4.733 4.350 0.003 0.000 0.252 342 T C 2.266 176.945 174.700 -0.035 0.000 0.962 342 T CA 0.790 62.868 62.100 -0.038 0.000 0.932 342 T CB -0.552 68.447 68.868 0.219 0.000 1.188 342 T HN 0.404 nan 8.240 nan 0.000 0.500 343 G N 2.052 110.906 108.800 0.090 0.000 2.442 343 G HA2 -0.268 3.693 3.960 0.003 0.000 0.219 343 G HA3 -0.268 3.693 3.960 0.003 0.000 0.219 343 G C 1.372 176.208 174.900 -0.107 0.000 1.141 343 G CA 1.326 46.481 45.100 0.091 0.000 0.763 343 G HN 0.910 nan 8.290 nan 0.000 0.554 344 H N -0.223 118.806 119.070 -0.068 0.000 2.545 344 H HA 0.211 4.769 4.556 0.003 0.000 0.282 344 H C 2.092 177.376 175.328 -0.074 0.000 1.020 344 H CA 1.241 57.269 56.048 -0.034 0.000 1.243 344 H CB -0.048 29.711 29.762 -0.005 0.000 1.377 344 H HN 0.333 nan 8.280 nan 0.000 0.581 345 K N -0.067 119.879 120.400 -0.757 0.000 2.365 345 K HA 0.011 4.333 4.320 0.003 0.000 0.197 345 K C -0.412 175.899 176.600 -0.482 0.000 1.042 345 K CA 0.075 55.819 56.287 -0.905 0.000 0.987 345 K CB 0.125 31.497 32.500 -1.880 0.000 0.779 345 K HN 0.279 nan 8.250 nan 0.000 0.484 346 Y N 1.534 121.830 120.300 -0.007 0.000 2.326 346 Y HA 0.025 4.577 4.550 0.003 0.000 0.333 346 Y C 0.981 177.048 175.900 0.278 0.000 1.240 346 Y CA -0.397 57.844 58.100 0.234 0.000 1.365 346 Y CB 0.624 39.185 38.460 0.168 0.000 1.289 346 Y HN -0.174 nan 8.280 nan 0.000 0.548 347 S N 0.993 116.950 115.700 0.430 0.000 2.558 347 S HA 0.266 4.737 4.470 0.003 0.000 0.288 347 S C 0.504 175.353 174.600 0.414 0.000 1.318 347 S CA -0.111 58.300 58.200 0.353 0.000 1.056 347 S CB 0.175 63.535 63.200 0.268 0.000 0.853 347 S HN 0.887 nan 8.310 nan 0.000 0.505 348 G N 0.933 109.926 108.800 0.322 0.000 2.552 348 G HA2 0.531 4.493 3.960 0.003 0.000 0.318 348 G HA3 0.531 4.493 3.960 0.003 0.000 0.318 348 G C -0.663 174.406 174.900 0.281 0.000 1.240 348 G CA -0.717 44.480 45.100 0.161 0.000 1.002 348 G HN 0.607 nan 8.290 nan 0.000 0.493 349 V N 1.287 121.296 119.914 0.157 0.000 2.470 349 V HA 0.080 4.202 4.120 0.003 0.000 0.276 349 V C 0.312 176.549 176.094 0.238 0.000 1.040 349 V CA -0.693 61.781 62.300 0.289 0.000 1.008 349 V CB 0.969 32.750 31.823 -0.071 0.000 0.990 349 V HN 0.626 nan 8.190 nan 0.000 0.477 350 N N 5.607 124.501 118.700 0.323 0.000 2.605 350 N HA 0.368 5.110 4.740 0.003 0.000 0.258 350 N C -0.872 174.781 175.510 0.239 0.000 1.156 350 N CA 0.183 53.376 53.050 0.238 0.000 1.008 350 N CB 0.028 38.631 38.487 0.194 0.000 1.354 350 N HN 0.765 nan 8.380 nan 0.000 0.509 351 I N 0.934 121.624 120.570 0.200 0.000 2.913 351 I HA 0.713 4.885 4.170 0.003 0.000 0.302 351 I C -1.302 174.899 176.117 0.139 0.000 1.246 351 I CA -0.835 60.568 61.300 0.171 0.000 1.010 351 I CB 1.893 39.976 38.000 0.139 0.000 1.259 351 I HN 0.396 nan 8.210 nan 0.000 0.434 352 A N 6.028 128.821 122.820 -0.045 0.000 2.387 352 A HA 0.800 5.122 4.320 0.003 0.000 0.303 352 A C -2.482 174.743 177.584 -0.598 0.000 1.145 352 A CA -1.530 50.286 52.037 -0.369 0.000 0.801 352 A CB 1.105 19.976 19.000 -0.215 0.000 1.342 352 A HN 0.518 nan 8.150 nan 0.000 0.440 353 P HA -0.109 nan 4.420 nan 0.000 0.219 353 P C 1.239 178.380 177.300 -0.264 0.000 1.146 353 P CA 2.283 65.029 63.100 -0.590 0.000 0.808 353 P CB 0.008 31.414 31.700 -0.490 0.000 0.779 354 T N -5.787 108.640 114.554 -0.212 0.000 3.086 354 T HA 0.179 4.530 4.350 0.003 0.000 0.250 354 T C 0.856 175.515 174.700 -0.068 0.000 1.074 354 T CA -0.240 61.799 62.100 -0.101 0.000 0.988 354 T CB -0.676 68.131 68.868 -0.102 0.000 0.988 354 T HN -0.135 nan 8.240 nan 0.000 0.530 355 S N 4.271 119.906 115.700 -0.109 0.000 2.558 355 S HA 0.229 4.701 4.470 0.003 0.000 0.287 355 S C -1.937 172.614 174.600 -0.082 0.000 1.321 355 S CA -0.734 57.409 58.200 -0.095 0.000 1.048 355 S CB 0.515 63.662 63.200 -0.088 0.000 0.844 355 S HN 0.438 nan 8.310 nan 0.000 0.512 356 P HA 0.344 nan 4.420 nan 0.000 0.282 356 P C -1.028 176.116 177.300 -0.260 0.000 1.287 356 P CA -0.597 62.429 63.100 -0.123 0.000 0.792 356 P CB 0.573 32.116 31.700 -0.261 0.000 1.163 357 L N 0.466 121.640 121.223 -0.082 0.000 2.313 357 L HA 0.371 4.712 4.340 0.003 0.000 0.283 357 L C -0.068 176.710 176.870 -0.153 0.000 1.013 357 L CA -0.994 53.809 54.840 -0.062 0.000 0.816 357 L CB 0.610 42.886 42.059 0.361 0.000 1.236 357 L HN 0.287 nan 8.230 nan 0.000 0.419 358 Y N 1.453 121.838 120.300 0.141 0.000 2.346 358 Y HA 0.209 4.760 4.550 0.003 0.000 0.330 358 Y C 0.001 176.098 175.900 0.330 0.000 1.178 358 Y CA -0.202 57.962 58.100 0.107 0.000 1.331 358 Y CB 0.508 39.014 38.460 0.075 0.000 1.253 358 Y HN 0.411 nan 8.280 nan 0.000 0.529 362 A N 0.121 122.969 122.820 0.046 0.000 1.902 362 A HA 0.165 4.487 4.320 0.003 0.000 0.217 362 A C 2.161 179.756 177.584 0.019 0.000 1.181 362 A CA 2.569 54.626 52.037 0.033 0.000 0.623 362 A CB -1.513 17.491 19.000 0.006 0.000 0.818 362 A HN 1.076 nan 8.150 nan 0.000 0.443 363 A N -0.217 122.624 122.820 0.034 0.000 1.892 363 A HA -0.269 4.053 4.320 0.003 0.000 0.218 363 A C 2.048 179.681 177.584 0.081 0.000 1.188 363 A CA 2.035 54.075 52.037 0.005 0.000 0.631 363 A CB -0.666 18.448 19.000 0.190 0.000 0.822 363 A HN 0.692 nan 8.150 nan 0.000 0.447 364 E N -0.314 120.025 120.200 0.232 0.000 2.085 364 E HA -0.156 4.196 4.350 0.003 0.000 0.194 364 E C 1.915 178.627 176.600 0.186 0.000 0.994 364 E CA 1.564 58.145 56.400 0.300 0.000 0.801 364 E CB -0.176 29.676 29.700 0.253 0.000 0.743 364 E HN 0.346 nan 8.360 nan 0.000 0.453 365 V N 1.290 121.262 119.914 0.096 0.000 2.287 365 V HA -0.306 3.816 4.120 0.003 0.000 0.248 365 V C 2.489 178.548 176.094 -0.057 0.000 1.053 365 V CA 1.938 64.255 62.300 0.028 0.000 1.027 365 V CB -0.897 30.941 31.823 0.025 0.000 0.646 365 V HN 0.454 nan 8.190 nan 0.000 0.447 366 A N -0.406 122.357 122.820 -0.095 0.000 1.902 366 A HA -0.179 4.142 4.320 0.003 0.000 0.217 366 A C 1.990 179.491 177.584 -0.138 0.000 1.181 366 A CA 1.891 53.834 52.037 -0.157 0.000 0.623 366 A CB -0.706 18.166 19.000 -0.214 0.000 0.818 366 A HN 0.477 nan 8.150 nan 0.000 0.443 367 F N -0.100 119.901 119.950 0.086 0.000 2.325 367 F HA 0.007 4.536 4.527 0.002 0.000 0.299 367 F C 1.993 177.843 175.800 0.083 0.000 1.090 367 F CA 0.626 58.703 58.000 0.129 0.000 1.392 367 F CB -0.591 38.516 39.000 0.179 0.000 1.053 367 F HN 0.085 nan 8.300 nan 0.000 0.521 368 L N -0.492 120.847 121.223 0.194 0.000 2.046 368 L HA -0.190 4.152 4.340 0.003 0.000 0.208 368 L C 2.530 179.404 176.870 0.007 0.000 1.077 368 L CA 1.362 56.264 54.840 0.104 0.000 0.747 368 L CB -0.496 41.604 42.059 0.067 0.000 0.896 368 L HN 0.005 nan 8.230 nan 0.000 0.432 369 R N -0.330 120.061 120.500 -0.180 0.000 2.092 369 R HA -0.079 4.262 4.340 0.003 0.000 0.231 369 R C 2.450 178.623 176.300 -0.212 0.000 1.119 369 R CA 1.123 56.960 56.100 -0.439 0.000 0.970 369 R CB -0.468 29.050 30.300 -1.304 0.000 0.864 369 R HN 0.338 nan 8.270 nan 0.000 0.440 370 A N 1.253 124.052 122.820 -0.035 0.000 1.883 370 A HA -0.246 4.075 4.320 0.003 0.000 0.217 370 A C 2.060 179.722 177.584 0.130 0.000 1.186 370 A CA 1.630 53.754 52.037 0.145 0.000 0.624 370 A CB -0.470 18.691 19.000 0.267 0.000 0.822 370 A HN 0.397 nan 8.150 nan 0.000 0.444 371 E N -0.697 119.591 120.200 0.148 0.000 2.072 371 E HA -0.095 4.256 4.350 0.003 0.000 0.191 371 E C 2.119 178.749 176.600 0.050 0.000 0.985 371 E CA 0.908 57.378 56.400 0.117 0.000 0.801 371 E CB -0.436 29.366 29.700 0.170 0.000 0.750 371 E HN 0.515 nan 8.360 nan 0.000 0.452 372 G N 0.873 109.712 108.800 0.065 0.000 2.476 372 G HA2 -0.371 3.591 3.960 0.003 0.000 0.218 372 G HA3 -0.371 3.591 3.960 0.003 0.000 0.218 372 G C 1.564 176.416 174.900 -0.081 0.000 1.164 372 G CA 1.261 46.351 45.100 -0.017 0.000 0.768 372 G HN 0.275 nan 8.290 nan 0.000 0.560 373 Q N 0.742 120.564 119.800 0.038 0.000 2.033 373 Q HA 0.272 4.614 4.340 0.003 0.000 0.196 373 Q C 2.651 178.667 176.000 0.026 0.000 0.970 373 Q CA 2.010 57.857 55.803 0.074 0.000 0.828 373 Q CB -0.834 27.992 28.738 0.146 0.000 0.895 373 Q HN 0.332 nan 8.270 nan 0.000 0.440 374 A N -0.524 122.319 122.820 0.040 0.000 1.897 374 A HA -0.025 4.297 4.320 0.003 0.000 0.215 374 A C 2.123 179.657 177.584 -0.083 0.000 1.181 374 A CA 1.700 53.775 52.037 0.064 0.000 0.620 374 A CB -0.367 18.767 19.000 0.222 0.000 0.821 374 A HN 0.264 nan 8.150 nan 0.000 0.443 375 V N -2.623 117.140 119.914 -0.250 0.000 2.949 375 V HA 0.089 4.211 4.120 0.003 0.000 0.245 375 V C 1.430 177.018 176.094 -0.843 0.000 1.086 375 V CA 1.040 62.986 62.300 -0.589 0.000 1.097 375 V CB -0.485 30.837 31.823 -0.835 0.000 0.762 375 V HN 0.504 nan 8.190 nan 0.000 0.470 376 F N -0.176 119.553 119.950 -0.369 0.000 2.706 376 F HA 0.402 4.931 4.527 0.003 0.000 0.313 376 F C 1.036 176.610 175.800 -0.376 0.000 1.096 376 F CA -0.576 57.087 58.000 -0.563 0.000 1.219 376 F CB -0.080 38.165 39.000 -1.258 0.000 1.051 376 F HN 0.082 nan 8.300 nan 0.000 0.568 377 N N 0.218 118.867 118.700 -0.086 0.000 2.776 377 N HA -0.199 4.543 4.740 0.003 0.000 0.250 377 N C -0.652 175.016 175.510 0.263 0.000 1.112 377 N CA 0.542 53.640 53.050 0.079 0.000 0.733 377 N CB -1.764 36.780 38.487 0.096 0.000 1.097 377 N HN 0.082 nan 8.380 nan 0.000 0.558 378 F N 1.085 121.094 119.950 0.099 0.000 2.410 378 F HA 0.334 4.862 4.527 0.003 0.000 0.334 378 F C 1.732 177.565 175.800 0.055 0.000 1.134 378 F CA -1.002 57.035 58.000 0.061 0.000 1.227 378 F CB 0.506 39.533 39.000 0.045 0.000 1.194 378 F HN -0.237 nan 8.300 nan 0.000 0.571 382 G N -0.371 108.579 108.800 0.250 0.000 2.338 382 G HA2 0.600 4.561 3.960 0.003 0.000 0.295 382 G HA3 0.600 4.561 3.960 0.003 0.000 0.295 382 G C -0.289 174.580 174.900 -0.053 0.000 1.461 382 G CA 0.453 45.492 45.100 -0.102 0.000 0.817 382 G HN 1.052 nan 8.290 nan 0.000 0.556 383 T N -1.104 113.334 114.554 -0.193 0.000 2.918 383 T HA 0.510 4.861 4.350 0.003 0.000 0.302 383 T C 1.801 176.441 174.700 -0.100 0.000 1.045 383 T CA 0.910 62.949 62.100 -0.101 0.000 1.114 383 T CB 1.547 70.343 68.868 -0.120 0.000 0.965 383 T HN 1.804 nan 8.240 nan 0.000 0.540 384 A N 1.098 123.898 122.820 -0.034 0.000 1.940 384 A HA -0.111 4.210 4.320 0.003 0.000 0.219 384 A C 2.303 179.560 177.584 -0.545 0.000 1.176 384 A CA 1.858 53.827 52.037 -0.113 0.000 0.631 384 A CB -1.036 17.934 19.000 -0.050 0.000 0.814 384 A HN 1.055 nan 8.150 nan 0.000 0.446 385 E N 0.471 120.235 120.200 -0.727 0.000 2.051 385 E HA -0.204 4.147 4.350 0.003 0.000 0.192 385 E C 2.204 178.535 176.600 -0.448 0.000 0.991 385 E CA 1.805 57.599 56.400 -1.009 0.000 0.799 385 E CB -0.179 29.172 29.700 -0.581 0.000 0.748 385 E HN 0.731 nan 8.360 nan 0.000 0.449 386 S N -0.326 115.165 115.700 -0.348 0.000 2.382 386 S HA -0.156 4.316 4.470 0.003 0.000 0.228 386 S C 1.846 176.263 174.600 -0.305 0.000 1.027 386 S CA 0.977 58.982 58.200 -0.326 0.000 0.991 386 S CB -0.617 62.332 63.200 -0.418 0.000 0.823 386 S HN 0.262 nan 8.310 nan 0.000 0.469 387 F N 0.903 120.755 119.950 -0.165 0.000 2.163 387 F HA 0.121 4.649 4.527 0.003 0.000 0.297 387 F C 2.432 178.133 175.800 -0.165 0.000 1.094 387 F CA 0.395 58.307 58.000 -0.146 0.000 1.290 387 F CB -1.221 37.721 39.000 -0.097 0.000 1.017 387 F HN 0.251 nan 8.300 nan 0.000 0.483 388 Y N 1.429 121.673 120.300 -0.093 0.000 2.097 388 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 388 Y C 2.306 178.220 175.900 0.023 0.000 1.152 388 Y CA 1.958 60.063 58.100 0.008 0.000 1.136 388 Y CB -0.763 37.610 38.460 -0.145 0.000 0.975 388 Y HN -0.062 nan 8.280 nan 0.000 0.498 389 N N 0.260 118.929 118.700 -0.051 0.000 2.166 389 N HA -0.201 4.541 4.740 0.003 0.000 0.186 389 N C 1.818 177.231 175.510 -0.161 0.000 1.019 389 N CA 1.550 54.530 53.050 -0.116 0.000 0.856 389 N CB -0.589 37.878 38.487 -0.034 0.000 0.993 389 N HN 0.478 nan 8.380 nan 0.000 0.426 390 Q N 0.675 120.379 119.800 -0.159 0.000 2.119 390 Q HA 0.017 4.359 4.340 0.003 0.000 0.201 390 Q C 1.919 177.783 176.000 -0.226 0.000 0.972 390 Q CA 1.745 57.459 55.803 -0.148 0.000 0.847 390 Q CB -0.809 27.871 28.738 -0.098 0.000 0.903 390 Q HN 0.343 nan 8.270 nan 0.000 0.433 391 G N 0.674 109.194 108.800 -0.466 0.000 2.446 391 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 391 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 391 G C 1.435 176.144 174.900 -0.318 0.000 1.168 391 G CA 1.081 45.638 45.100 -0.904 0.000 0.771 391 G HN 0.432 nan 8.290 nan 0.000 0.551 392 I N 0.056 120.559 120.570 -0.111 0.000 2.202 392 I HA -0.135 4.036 4.170 0.003 0.000 0.242 392 I C 3.047 179.211 176.117 0.078 0.000 1.091 392 I CA 0.912 62.289 61.300 0.129 0.000 1.368 392 I CB -0.276 37.747 38.000 0.039 0.000 1.058 392 I HN 0.077 nan 8.210 nan 0.000 0.410 393 R N 0.767 121.238 120.500 -0.048 0.000 2.083 393 R HA -0.157 4.185 4.340 0.003 0.000 0.237 393 R C 2.375 178.704 176.300 0.049 0.000 1.137 393 R CA 1.367 57.447 56.100 -0.034 0.000 0.951 393 R CB -0.567 29.691 30.300 -0.070 0.000 0.851 393 R HN 0.344 nan 8.270 nan 0.000 0.434 394 L N 0.060 121.292 121.223 0.015 0.000 2.042 394 L HA -0.228 4.114 4.340 0.003 0.000 0.210 394 L C 2.742 179.674 176.870 0.104 0.000 1.076 394 L CA 1.390 56.248 54.840 0.029 0.000 0.749 394 L CB -0.470 41.577 42.059 -0.019 0.000 0.893 394 L HN 0.219 nan 8.230 nan 0.000 0.432 395 S N -0.593 115.221 115.700 0.190 0.000 2.355 395 S HA -0.154 4.317 4.470 0.003 0.000 0.222 395 S C 1.961 176.764 174.600 0.340 0.000 1.031 395 S CA 1.062 59.447 58.200 0.308 0.000 0.993 395 S CB -0.288 63.141 63.200 0.381 0.000 0.859 395 S HN 0.260 nan 8.310 nan 0.000 0.453 396 F N 2.061 122.053 119.950 0.070 0.000 2.126 396 F HA -0.030 4.498 4.527 0.002 0.000 0.299 396 F C 2.566 178.398 175.800 0.053 0.000 1.096 396 F CA 1.759 59.772 58.000 0.021 0.000 1.255 396 F CB -0.641 38.318 39.000 -0.069 0.000 0.997 396 F HN 0.373 nan 8.300 nan 0.000 0.479 397 E N -0.014 120.308 120.200 0.203 0.000 2.077 397 E HA -0.291 4.061 4.350 0.003 0.000 0.193 397 E C 2.257 178.872 176.600 0.025 0.000 0.989 397 E CA 1.182 57.638 56.400 0.093 0.000 0.800 397 E CB -0.257 29.472 29.700 0.049 0.000 0.746 397 E HN 0.523 nan 8.360 nan 0.000 0.452 398 Q N -0.608 119.185 119.800 -0.012 0.000 2.112 398 Q HA -0.186 4.156 4.340 0.003 0.000 0.206 398 Q C 1.102 176.893 176.000 -0.348 0.000 0.987 398 Q CA 1.959 57.631 55.803 -0.219 0.000 0.858 398 Q CB -0.145 28.399 28.738 -0.323 0.000 0.905 398 Q HN 0.432 nan 8.270 nan 0.000 0.420 399 W N -0.928 120.365 121.300 -0.011 0.000 3.220 399 W HA 0.344 5.005 4.660 0.003 0.000 0.328 399 W C 0.984 177.473 176.519 -0.049 0.000 1.205 399 W CA 0.268 57.600 57.345 -0.022 0.000 1.773 399 W CB 0.631 30.067 29.460 -0.040 0.000 1.086 399 W HN 0.331 nan 8.180 nan 0.000 0.622 400 G N 1.048 109.918 108.800 0.115 0.000 2.176 400 G HA2 -0.108 3.854 3.960 0.003 0.000 0.252 400 G HA3 -0.108 3.854 3.960 0.003 0.000 0.252 400 G C 0.099 175.035 174.900 0.060 0.000 1.024 400 G CA -0.106 45.039 45.100 0.074 0.000 0.755 400 G HN 0.463 nan 8.290 nan 0.000 0.507 401 A N 0.002 122.849 122.820 0.044 0.000 2.301 401 A HA 0.647 4.969 4.320 0.003 0.000 0.298 401 A C 0.224 177.913 177.584 0.174 0.000 1.185 401 A CA -0.395 51.632 52.037 -0.017 0.000 0.830 401 A CB 0.729 19.491 19.000 -0.397 0.000 1.112 401 A HN 0.254 nan 8.150 nan 0.000 0.508 402 D N 0.668 121.156 120.400 0.148 0.000 2.312 402 D HA 0.491 5.133 4.640 0.003 0.000 0.248 402 D C 1.055 177.510 176.300 0.257 0.000 1.086 402 D CA 1.205 55.309 54.000 0.175 0.000 0.948 402 D CB 1.286 42.145 40.800 0.097 0.000 1.162 402 D HN 1.104 nan 8.370 nan 0.000 0.446 403 G N -0.374 108.511 108.800 0.142 0.000 2.138 403 G HA2 -0.274 3.687 3.960 0.003 0.000 0.193 403 G HA3 -0.274 3.687 3.960 0.003 0.000 0.193 403 G C 0.914 175.756 174.900 -0.096 0.000 0.998 403 G CA 0.185 45.335 45.100 0.085 0.000 0.668 403 G HN 0.449 nan 8.290 nan 0.000 0.516 404 V N 0.336 120.041 119.914 -0.349 0.000 2.407 404 V HA -0.080 4.042 4.120 0.003 0.000 0.248 404 V C 2.596 178.484 176.094 -0.344 0.000 1.055 404 V CA 2.903 64.689 62.300 -0.856 0.000 1.049 404 V CB -0.018 31.276 31.823 -0.881 0.000 0.662 404 V HN 0.461 nan 8.190 nan 0.000 0.455 405 E N -0.133 119.965 120.200 -0.170 0.000 2.110 405 E HA -0.189 4.162 4.350 0.003 0.000 0.193 405 E C 1.937 178.515 176.600 -0.037 0.000 0.988 405 E CA 1.510 57.860 56.400 -0.083 0.000 0.804 405 E CB -0.362 29.308 29.700 -0.050 0.000 0.745 405 E HN 0.655 nan 8.360 nan 0.000 0.458 406 D N -0.446 119.946 120.400 -0.013 0.000 2.194 406 D HA -0.103 4.538 4.640 0.003 0.000 0.204 406 D C 1.790 178.114 176.300 0.039 0.000 0.964 406 D CA 0.445 54.458 54.000 0.021 0.000 0.846 406 D CB -0.291 40.535 40.800 0.043 0.000 0.962 406 D HN 0.209 nan 8.370 nan 0.000 0.490 407 Y N 1.730 121.963 120.300 -0.111 0.000 2.145 407 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 407 Y C 2.024 177.869 175.900 -0.092 0.000 1.145 407 Y CA 1.326 59.366 58.100 -0.100 0.000 1.148 407 Y CB -0.225 38.109 38.460 -0.210 0.000 0.981 407 Y HN -0.034 nan 8.280 nan 0.000 0.507 408 L N 0.042 121.301 121.223 0.060 0.000 2.465 408 L HA 0.069 4.411 4.340 0.003 0.000 0.224 408 L C 1.582 178.472 176.870 0.034 0.000 1.145 408 L CA 1.537 56.404 54.840 0.045 0.000 0.834 408 L CB -1.121 40.964 42.059 0.044 0.000 0.944 408 L HN 0.082 nan 8.230 nan 0.000 0.451 409 K N -2.258 118.143 120.400 0.002 0.000 2.372 409 K HA 0.183 4.504 4.320 0.003 0.000 0.200 409 K C 0.399 176.989 176.600 -0.017 0.000 1.022 409 K CA 0.184 56.478 56.287 0.012 0.000 1.125 409 K CB -1.099 31.410 32.500 0.015 0.000 0.855 409 K HN 0.424 nan 8.250 nan 0.000 0.524 410 D N 3.632 123.988 120.400 -0.073 0.000 2.342 410 D HA 0.003 4.644 4.640 0.003 0.000 0.260 410 D C -0.374 175.882 176.300 -0.073 0.000 1.278 410 D CA 0.106 54.049 54.000 -0.094 0.000 0.910 410 D CB 0.816 41.501 40.800 -0.191 0.000 1.079 410 D HN 0.534 nan 8.370 nan 0.000 0.496 411 D N 2.241 122.623 120.400 -0.030 0.000 2.501 411 D HA 0.017 4.658 4.640 0.003 0.000 0.226 411 D C 0.908 177.208 176.300 -0.001 0.000 1.198 411 D CA -0.198 53.791 54.000 -0.017 0.000 0.830 411 D CB 0.277 41.070 40.800 -0.012 0.000 1.014 411 D HN 0.214 nan 8.370 nan 0.000 0.496 412 V N -0.463 119.456 119.914 0.007 0.000 2.996 412 V HA 0.108 4.230 4.120 0.003 0.000 0.235 412 V C 0.621 176.747 176.094 0.054 0.000 1.205 412 V CA -0.010 62.305 62.300 0.025 0.000 1.225 412 V CB -0.226 31.609 31.823 0.021 0.000 0.995 412 V HN 0.146 nan 8.190 nan 0.000 0.484 413 N N 2.424 121.170 118.700 0.076 0.000 2.513 413 N HA 0.256 4.997 4.740 0.003 0.000 0.268 413 N C -0.425 175.222 175.510 0.229 0.000 1.180 413 N CA 0.479 53.611 53.050 0.137 0.000 0.948 413 N CB 0.780 39.364 38.487 0.162 0.000 1.083 413 N HN 0.490 nan 8.380 nan 0.000 0.455 414 K N 1.837 122.319 120.400 0.135 0.000 2.395 414 K HA 0.511 4.833 4.320 0.003 0.000 0.247 414 K C -2.531 173.980 176.600 -0.148 0.000 0.973 414 K CA -1.761 54.565 56.287 0.065 0.000 0.828 414 K CB 1.412 33.926 32.500 0.024 0.000 1.272 414 K HN 0.215 nan 8.250 nan 0.000 0.439 415 P HA -0.078 nan 4.420 nan 0.000 0.267 415 P C -0.319 176.829 177.300 -0.252 0.000 1.200 415 P CA 0.006 62.804 63.100 -0.502 0.000 0.772 415 P CB 0.354 31.504 31.700 -0.916 0.000 0.855 416 T N -0.563 113.889 114.554 -0.169 0.000 2.824 416 T HA 0.668 5.020 4.350 0.003 0.000 0.277 416 T C 0.354 175.043 174.700 -0.019 0.000 0.975 416 T CA -0.745 61.319 62.100 -0.061 0.000 0.966 416 T CB 0.682 69.547 68.868 -0.006 0.000 1.054 416 T HN 0.385 nan 8.240 nan 0.000 0.533 417 A N 0.293 123.125 122.820 0.020 0.000 2.250 417 A HA 0.521 4.843 4.320 0.003 0.000 0.283 417 A C -0.813 176.875 177.584 0.172 0.000 1.206 417 A CA -0.677 51.413 52.037 0.088 0.000 0.840 417 A CB -0.143 18.866 19.000 0.016 0.000 1.220 417 A HN 0.943 nan 8.150 nan 0.000 0.505 418 Y N 0.443 120.794 120.300 0.085 0.000 2.712 418 Y HA 0.410 4.962 4.550 0.003 0.000 0.328 418 Y C -0.230 175.691 175.900 0.035 0.000 0.995 418 Y CA -0.485 57.660 58.100 0.075 0.000 1.283 418 Y CB 0.695 39.229 38.460 0.124 0.000 1.092 418 Y HN 0.461 nan 8.280 nan 0.000 0.519 419 T N 4.996 119.324 114.554 -0.377 0.000 2.782 419 T HA 0.030 4.382 4.350 0.003 0.000 0.298 419 T C -0.499 173.751 174.700 -0.750 0.000 0.944 419 T CA -0.294 61.550 62.100 -0.427 0.000 1.001 419 T CB -0.177 68.541 68.868 -0.250 0.000 0.932 419 T HN 0.516 nan 8.240 nan 0.000 0.524 420 D N 5.083 124.998 120.400 -0.809 0.000 2.382 420 D HA 0.098 4.740 4.640 0.003 0.000 0.259 420 D C -1.149 174.823 176.300 -0.546 0.000 1.224 420 D CA -2.143 51.442 54.000 -0.692 0.000 0.894 420 D CB 1.276 41.889 40.800 -0.311 0.000 1.127 420 D HN 0.151 nan 8.370 nan 0.000 0.487 421 P HA -0.108 nan 4.420 nan 0.000 0.221 421 P C 0.714 177.492 177.300 -0.871 0.000 1.145 421 P CA 0.858 63.388 63.100 -0.951 0.000 0.795 421 P CB 0.151 30.813 31.700 -1.729 0.000 0.775 422 A N -0.731 121.646 122.820 -0.739 0.000 2.169 422 A HA 0.384 4.706 4.320 0.003 0.000 0.212 422 A C 1.884 179.403 177.584 -0.108 0.000 1.153 422 A CA 0.940 52.831 52.037 -0.243 0.000 0.756 422 A CB -1.275 17.761 19.000 0.059 0.000 0.813 422 A HN 0.250 nan 8.150 nan 0.000 0.471 423 G N -1.776 106.925 108.800 -0.165 0.000 2.168 423 G HA2 -0.330 3.632 3.960 0.003 0.000 0.263 423 G HA3 -0.330 3.632 3.960 0.003 0.000 0.263 423 G C 0.924 175.799 174.900 -0.042 0.000 0.977 423 G CA 1.313 46.352 45.100 -0.102 0.000 0.659 423 G HN 0.503 nan 8.290 nan 0.000 0.533 424 T N -0.313 114.236 114.554 -0.009 0.000 3.010 424 T HA 0.104 4.455 4.350 0.003 0.000 0.252 424 T C 1.401 176.128 174.700 0.045 0.000 1.047 424 T CA 1.127 63.244 62.100 0.028 0.000 1.140 424 T CB -0.001 68.900 68.868 0.055 0.000 0.885 424 T HN 0.348 nan 8.240 nan 0.000 0.464 425 N N 1.631 120.373 118.700 0.069 0.000 2.480 425 N HA 0.161 4.903 4.740 0.003 0.000 0.281 425 N C -0.632 175.005 175.510 0.211 0.000 1.381 425 N CA 0.004 53.132 53.050 0.130 0.000 0.903 425 N CB 0.854 39.422 38.487 0.135 0.000 1.274 425 N HN 0.189 nan 8.380 nan 0.000 0.505 426 T N 0.982 115.593 114.554 0.095 0.000 2.940 426 T HA -0.018 4.334 4.350 0.003 0.000 0.309 426 T C -0.508 174.329 174.700 0.228 0.000 1.056 426 T CA 0.729 62.873 62.100 0.073 0.000 1.137 426 T CB 0.522 69.359 68.868 -0.051 0.000 0.976 426 T HN 0.135 nan 8.240 nan 0.000 0.547 427 Y N 2.166 122.553 120.300 0.145 0.000 2.326 427 Y HA 0.277 4.829 4.550 0.003 0.000 0.331 427 Y C 1.042 176.984 175.900 0.070 0.000 0.962 427 Y CA -0.795 57.376 58.100 0.119 0.000 1.167 427 Y CB 1.224 39.779 38.460 0.160 0.000 1.148 427 Y HN 0.670 nan 8.280 nan 0.000 0.463 428 Q N 2.885 122.437 119.800 -0.413 0.000 2.435 428 Q HA 0.030 4.372 4.340 0.003 0.000 0.207 428 Q C -0.494 175.317 176.000 -0.314 0.000 0.956 428 Q CA 0.620 56.251 55.803 -0.286 0.000 0.917 428 Q CB 0.140 28.753 28.738 -0.209 0.000 0.997 428 Q HN 0.678 nan 8.270 nan 0.000 0.497 429 N N 0.432 118.793 118.700 -0.566 0.000 2.430 429 N HA 0.415 5.157 4.740 0.003 0.000 0.292 429 N C -1.034 174.440 175.510 -0.059 0.000 1.051 429 N CA -0.469 52.403 53.050 -0.297 0.000 0.917 429 N CB 1.379 39.678 38.487 -0.314 0.000 1.164 429 N HN 0.077 nan 8.380 nan 0.000 0.484 430 A N 1.563 124.368 122.820 -0.025 0.000 2.561 430 A HA -0.009 4.313 4.320 0.003 0.000 0.234 430 A C 0.965 178.571 177.584 0.036 0.000 1.055 430 A CA -0.122 51.911 52.037 -0.006 0.000 0.756 430 A CB 0.033 19.007 19.000 -0.044 0.000 0.986 430 A HN 0.690 nan 8.150 nan 0.000 0.505 431 L N 1.641 122.851 121.223 -0.022 0.000 2.217 431 L HA 0.081 4.423 4.340 0.003 0.000 0.211 431 L C 1.374 178.257 176.870 0.022 0.000 1.107 431 L CA 2.256 57.114 54.840 0.030 0.000 0.783 431 L CB -0.677 41.348 42.059 -0.057 0.000 0.919 431 L HN 0.821 nan 8.230 nan 0.000 0.442 432 S N -2.393 113.250 115.700 -0.095 0.000 2.587 432 S HA 0.324 4.795 4.470 0.003 0.000 0.269 432 S C -0.183 174.395 174.600 -0.036 0.000 1.154 432 S CA -0.703 57.499 58.200 0.003 0.000 0.824 432 S CB 0.665 63.936 63.200 0.118 0.000 1.118 432 S HN 0.088 nan 8.310 nan 0.000 0.462 433 N N 1.139 119.851 118.700 0.020 0.000 2.236 433 N HA 0.194 4.936 4.740 0.003 0.000 0.196 433 N C 0.012 175.559 175.510 0.062 0.000 1.114 433 N CA -0.062 53.001 53.050 0.021 0.000 0.859 433 N CB -0.018 38.478 38.487 0.016 0.000 0.982 433 N HN 0.604 nan 8.380 nan 0.000 0.493 434 I N 2.354 122.986 120.570 0.102 0.000 2.668 434 I HA -0.076 4.096 4.170 0.003 0.000 0.285 434 I C 0.786 177.052 176.117 0.249 0.000 1.168 434 I CA 0.210 61.595 61.300 0.141 0.000 1.424 434 I CB 0.403 38.500 38.000 0.162 0.000 1.377 434 I HN 0.084 nan 8.210 nan 0.000 0.560 435 T N 4.427 119.069 114.554 0.147 0.000 2.927 435 T HA 0.453 4.804 4.350 0.003 0.000 0.281 435 T C 1.335 176.046 174.700 0.017 0.000 0.998 435 T CA -0.597 61.576 62.100 0.122 0.000 1.019 435 T CB 1.155 70.049 68.868 0.044 0.000 1.061 435 T HN 0.498 nan 8.240 nan 0.000 0.518 436 I N -0.153 120.326 120.570 -0.152 0.000 2.233 436 I HA 0.056 4.227 4.170 0.003 0.000 0.243 436 I C 1.667 177.847 176.117 0.105 0.000 1.093 436 I CA 0.748 61.950 61.300 -0.164 0.000 1.380 436 I CB -0.144 37.535 38.000 -0.536 0.000 1.067 436 I HN 0.641 nan 8.210 nan 0.000 0.413 437 K N 2.641 123.063 120.400 0.037 0.000 2.472 437 K HA -0.153 4.168 4.320 0.003 0.000 0.280 437 K C -0.177 176.499 176.600 0.125 0.000 1.028 437 K CA -0.134 56.229 56.287 0.126 0.000 1.045 437 K CB 0.342 32.872 32.500 0.051 0.000 0.902 437 K HN 0.186 nan 8.250 nan 0.000 0.478 438 W N 5.061 126.392 121.300 0.052 0.000 2.295 438 W HA -0.070 4.592 4.660 0.002 0.000 0.335 438 W C -0.359 176.119 176.519 -0.069 0.000 1.351 438 W CA 0.258 57.545 57.345 -0.097 0.000 1.273 438 W CB 0.350 29.794 29.460 -0.026 0.000 1.214 438 W HN 0.595 nan 8.180 nan 0.000 0.563 439 N N 4.423 122.594 118.700 -0.881 0.000 2.524 439 N HA 0.051 4.793 4.740 0.003 0.000 0.261 439 N C 0.015 175.051 175.510 -0.791 0.000 0.998 439 N CA -0.265 52.427 53.050 -0.596 0.000 0.915 439 N CB 0.923 39.164 38.487 -0.410 0.000 1.187 439 N HN 0.339 nan 8.380 nan 0.000 0.507 440 D N 1.014 121.212 120.400 -0.336 0.000 2.347 440 D HA 0.104 4.745 4.640 0.003 0.000 0.215 440 D C 0.434 176.687 176.300 -0.078 0.000 0.976 440 D CA 0.862 54.840 54.000 -0.037 0.000 0.884 440 D CB 0.527 41.491 40.800 0.273 0.000 0.915 440 D HN 0.408 nan 8.370 nan 0.000 0.526 441 S N -0.425 115.196 115.700 -0.133 0.000 2.540 441 S HA 0.367 4.839 4.470 0.003 0.000 0.218 441 S C 0.667 175.185 174.600 -0.136 0.000 0.977 441 S CA -0.262 57.879 58.200 -0.097 0.000 0.918 441 S CB 0.538 63.697 63.200 -0.067 0.000 0.806 441 S HN 0.354 nan 8.310 nan 0.000 0.496 442 A N 2.921 125.605 122.820 -0.226 0.000 2.448 442 A HA 0.335 4.657 4.320 0.003 0.000 0.239 442 A C 0.316 177.795 177.584 -0.175 0.000 1.080 442 A CA -0.499 51.400 52.037 -0.230 0.000 0.779 442 A CB -0.002 18.783 19.000 -0.358 0.000 1.026 442 A HN 0.425 nan 8.150 nan 0.000 0.499 443 D N 0.656 120.973 120.400 -0.138 0.000 2.368 443 D HA 0.057 4.699 4.640 0.003 0.000 0.240 443 D C 0.738 176.966 176.300 -0.120 0.000 1.169 443 D CA -0.067 53.871 54.000 -0.103 0.000 0.906 443 D CB 0.550 41.306 40.800 -0.073 0.000 1.187 443 D HN 0.516 nan 8.370 nan 0.000 0.435 444 K N -0.013 120.331 120.400 -0.093 0.000 2.113 444 K HA -0.238 4.084 4.320 0.003 0.000 0.208 444 K C 1.604 178.150 176.600 -0.091 0.000 1.047 444 K CA 1.614 57.840 56.287 -0.101 0.000 0.928 444 K CB -0.014 32.423 32.500 -0.104 0.000 0.716 444 K HN 0.432 nan 8.250 nan 0.000 0.446 445 E N 0.977 121.144 120.200 -0.055 0.000 2.072 445 E HA -0.193 4.159 4.350 0.003 0.000 0.191 445 E C 1.769 178.313 176.600 -0.093 0.000 0.985 445 E CA 1.354 57.756 56.400 0.002 0.000 0.801 445 E CB 0.046 29.771 29.700 0.043 0.000 0.750 445 E HN 0.293 nan 8.360 nan 0.000 0.452 446 E N 0.164 120.282 120.200 -0.136 0.000 2.106 446 E HA -0.193 4.159 4.350 0.003 0.000 0.192 446 E C 1.775 178.203 176.600 -0.287 0.000 0.984 446 E CA 0.975 57.249 56.400 -0.210 0.000 0.806 446 E CB 0.045 29.630 29.700 -0.192 0.000 0.750 446 E HN 0.122 nan 8.360 nan 0.000 0.458 447 K N 0.406 120.636 120.400 -0.283 0.000 2.026 447 K HA -0.222 4.100 4.320 0.003 0.000 0.208 447 K C 2.382 178.902 176.600 -0.132 0.000 1.048 447 K CA 1.620 57.724 56.287 -0.305 0.000 0.929 447 K CB -0.201 32.184 32.500 -0.191 0.000 0.713 447 K HN 0.187 nan 8.250 nan 0.000 0.439 448 Q N 1.165 120.892 119.800 -0.123 0.000 2.096 448 Q HA -0.236 4.105 4.340 0.003 0.000 0.204 448 Q C 2.137 177.989 176.000 -0.246 0.000 0.982 448 Q CA 1.669 57.426 55.803 -0.076 0.000 0.850 448 Q CB 0.060 28.814 28.738 0.027 0.000 0.901 448 Q HN 0.318 nan 8.270 nan 0.000 0.422 449 E N 0.213 120.028 120.200 -0.641 0.000 2.058 449 E HA -0.276 4.076 4.350 0.003 0.000 0.194 449 E C 2.130 178.549 176.600 -0.301 0.000 0.997 449 E CA 1.218 57.039 56.400 -0.965 0.000 0.801 449 E CB -0.113 28.931 29.700 -1.093 0.000 0.746 449 E HN 0.245 nan 8.360 nan 0.000 0.450 450 R N 0.404 120.800 120.500 -0.174 0.000 2.083 450 R HA -0.159 4.183 4.340 0.003 0.000 0.237 450 R C 2.418 178.847 176.300 0.215 0.000 1.137 450 R CA 1.804 57.912 56.100 0.013 0.000 0.951 450 R CB -0.327 29.874 30.300 -0.165 0.000 0.851 450 R HN 0.259 nan 8.270 nan 0.000 0.434 451 I N 0.643 121.329 120.570 0.193 0.000 2.179 451 I HA -0.293 3.878 4.170 0.003 0.000 0.242 451 I C 2.077 178.255 176.117 0.102 0.000 1.088 451 I CA 0.956 62.450 61.300 0.323 0.000 1.357 451 I CB -0.221 37.982 38.000 0.338 0.000 1.051 451 I HN 0.231 nan 8.210 nan 0.000 0.409 452 I N 0.071 120.692 120.570 0.084 0.000 2.353 452 I HA -0.168 4.003 4.170 0.003 0.000 0.248 452 I C 2.635 178.826 176.117 0.124 0.000 1.119 452 I CA 1.246 62.604 61.300 0.097 0.000 1.417 452 I CB -0.974 37.118 38.000 0.153 0.000 1.078 452 I HN 0.065 nan 8.210 nan 0.000 0.421 453 V N 0.794 120.788 119.914 0.133 0.000 2.287 453 V HA -0.265 3.857 4.120 0.003 0.000 0.248 453 V C 2.634 178.925 176.094 0.329 0.000 1.053 453 V CA 1.631 64.083 62.300 0.254 0.000 1.027 453 V CB -0.596 31.409 31.823 0.305 0.000 0.646 453 V HN 0.436 nan 8.190 nan 0.000 0.447 454 Q N -0.328 119.560 119.800 0.148 0.000 2.123 454 Q HA -0.162 4.179 4.340 0.003 0.000 0.199 454 Q C 2.281 178.045 176.000 -0.393 0.000 0.966 454 Q CA 1.298 57.089 55.803 -0.019 0.000 0.845 454 Q CB -0.309 28.416 28.738 -0.021 0.000 0.907 454 Q HN 0.633 nan 8.270 nan 0.000 0.439 455 K N -0.130 119.819 120.400 -0.751 0.000 2.057 455 K HA -0.193 4.129 4.320 0.003 0.000 0.207 455 K C 1.867 178.561 176.600 0.156 0.000 1.049 455 K CA 1.295 57.304 56.287 -0.464 0.000 0.931 455 K CB -0.240 32.130 32.500 -0.215 0.000 0.714 455 K HN 0.176 nan 8.250 nan 0.000 0.440 456 W N 1.685 123.014 121.300 0.048 0.000 2.355 456 W HA -0.151 4.511 4.660 0.003 0.000 0.309 456 W C 1.536 178.270 176.519 0.358 0.000 1.206 456 W CA 1.479 58.959 57.345 0.226 0.000 1.284 456 W CB -0.374 29.170 29.460 0.139 0.000 1.145 456 W HN 0.007 nan 8.180 nan 0.000 0.502 457 I N 0.986 121.676 120.570 0.200 0.000 2.163 457 I HA -0.336 3.835 4.170 0.003 0.000 0.243 457 I C 2.576 178.793 176.117 0.167 0.000 1.085 457 I CA 1.751 63.085 61.300 0.058 0.000 1.347 457 I CB -1.065 37.036 38.000 0.168 0.000 1.044 457 I HN 0.117 nan 8.210 nan 0.000 0.408 458 A N 0.180 123.145 122.820 0.241 0.000 2.067 458 A HA -0.143 4.179 4.320 0.003 0.000 0.219 458 A C 1.728 179.452 177.584 0.233 0.000 1.158 458 A CA 1.518 53.749 52.037 0.323 0.000 0.661 458 A CB -0.464 18.828 19.000 0.487 0.000 0.801 458 A HN 0.390 nan 8.150 nan 0.000 0.452 459 N N -0.967 117.846 118.700 0.189 0.000 2.268 459 N HA 0.023 4.765 4.740 0.003 0.000 0.204 459 N C -0.141 175.288 175.510 -0.135 0.000 1.124 459 N CA -0.490 52.651 53.050 0.152 0.000 0.838 459 N CB -0.266 38.417 38.487 0.327 0.000 0.994 459 N HN 0.680 nan 8.380 nan 0.000 0.489 460 W N 2.328 123.177 121.300 -0.752 0.000 2.601 460 W HA -0.212 4.450 4.660 0.004 0.000 0.333 460 W C 0.219 176.240 176.519 -0.830 0.000 1.080 460 W CA 1.038 57.556 57.345 -1.378 0.000 1.212 460 W CB 0.238 28.615 29.460 -1.804 0.000 1.127 460 W HN 0.446 nan 8.180 nan 0.000 0.558 461 Q N 1.695 120.599 119.800 -1.492 0.000 2.788 461 Q HA -0.277 4.064 4.340 0.003 0.000 0.157 461 Q C 0.459 176.286 176.000 -0.288 0.000 0.731 461 Q CA 1.467 56.762 55.803 -0.847 0.000 1.180 461 Q CB -1.503 26.965 28.738 -0.451 0.000 1.009 461 Q HN 0.653 nan 8.270 nan 0.000 1.074 462 L N 1.773 122.959 121.223 -0.060 0.000 2.648 462 L HA 0.241 4.582 4.340 0.003 0.000 0.238 462 L C 1.713 178.784 176.870 0.335 0.000 1.316 462 L CA 0.295 55.247 54.840 0.186 0.000 1.241 462 L CB -0.065 42.134 42.059 0.233 0.000 1.499 462 L HN 0.353 nan 8.230 nan 0.000 0.411 463 G N 0.568 109.495 108.800 0.212 0.000 2.469 463 G HA2 -0.280 3.682 3.960 0.003 0.000 0.219 463 G HA3 -0.280 3.682 3.960 0.003 0.000 0.219 463 G C 1.363 176.390 174.900 0.213 0.000 1.150 463 G CA 0.491 45.675 45.100 0.141 0.000 0.763 463 G HN 0.511 nan 8.290 nan 0.000 0.561 464 N N 0.438 119.296 118.700 0.264 0.000 2.166 464 N HA -0.105 4.636 4.740 0.003 0.000 0.186 464 N C 2.166 177.890 175.510 0.356 0.000 1.019 464 N CA 1.424 54.704 53.050 0.384 0.000 0.856 464 N CB -0.117 38.579 38.487 0.349 0.000 0.993 464 N HN 0.369 nan 8.380 nan 0.000 0.426 465 E N 1.327 121.703 120.200 0.293 0.000 2.072 465 E HA 0.020 4.372 4.350 0.003 0.000 0.190 465 E C 1.847 178.605 176.600 0.264 0.000 0.982 465 E CA 1.151 57.708 56.400 0.262 0.000 0.803 465 E CB -0.306 29.550 29.700 0.261 0.000 0.755 465 E HN 0.271 nan 8.360 nan 0.000 0.453 466 A N 0.148 123.146 122.820 0.297 0.000 1.908 466 A HA -0.187 4.135 4.320 0.003 0.000 0.218 466 A C 2.105 179.866 177.584 0.295 0.000 1.181 466 A CA 1.645 53.846 52.037 0.273 0.000 0.627 466 A CB -1.301 17.735 19.000 0.061 0.000 0.818 466 A HN 0.622 nan 8.150 nan 0.000 0.445 467 W N 0.766 122.129 121.300 0.106 0.000 2.358 467 W HA -0.076 4.586 4.660 0.003 0.000 0.303 467 W C 2.431 179.104 176.519 0.258 0.000 1.208 467 W CA 1.570 59.002 57.345 0.146 0.000 1.274 467 W CB -0.625 28.904 29.460 0.115 0.000 1.138 467 W HN 0.366 nan 8.180 nan 0.000 0.515 468 A N 0.210 123.114 122.820 0.140 0.000 1.865 468 A HA -0.245 4.077 4.320 0.003 0.000 0.217 468 A C 1.881 179.485 177.584 0.033 0.000 1.191 468 A CA 2.235 54.287 52.037 0.025 0.000 0.623 468 A CB -1.193 17.753 19.000 -0.089 0.000 0.826 468 A HN 0.253 nan 8.150 nan 0.000 0.444 469 D N -1.365 119.082 120.400 0.078 0.000 2.149 469 D HA -0.132 4.510 4.640 0.003 0.000 0.198 469 D C 1.619 177.993 176.300 0.123 0.000 0.990 469 D CA 1.194 55.252 54.000 0.095 0.000 0.839 469 D CB -0.351 40.537 40.800 0.147 0.000 0.948 469 D HN 0.451 nan 8.370 nan 0.000 0.460 470 F N 1.615 121.590 119.950 0.043 0.000 2.134 470 F HA -0.118 4.411 4.527 0.003 0.000 0.299 470 F C 2.322 178.126 175.800 0.007 0.000 1.097 470 F CA 1.372 59.375 58.000 0.005 0.000 1.264 470 F CB 0.020 39.034 39.000 0.023 0.000 1.001 470 F HN -0.190 nan 8.300 nan 0.000 0.479 471 R N -0.232 120.360 120.500 0.153 0.000 2.096 471 R HA -0.158 4.184 4.340 0.003 0.000 0.235 471 R C 2.452 178.763 176.300 0.020 0.000 1.127 471 R CA 1.583 57.712 56.100 0.048 0.000 0.968 471 R CB -0.411 29.906 30.300 0.029 0.000 0.861 471 R HN 0.310 nan 8.270 nan 0.000 0.440 472 R N 0.384 120.973 120.500 0.149 0.000 2.075 472 R HA -0.082 4.260 4.340 0.003 0.000 0.226 472 R C 1.970 178.280 176.300 0.016 0.000 1.114 472 R CA 1.955 58.160 56.100 0.174 0.000 0.972 472 R CB 0.019 30.429 30.300 0.183 0.000 0.869 472 R HN 0.300 nan 8.270 nan 0.000 0.437 473 T N -4.639 109.882 114.554 -0.056 0.000 3.000 473 T HA 0.238 4.589 4.350 0.003 0.000 0.248 473 T C 1.309 175.720 174.700 -0.482 0.000 1.034 473 T CA 0.548 62.597 62.100 -0.085 0.000 1.060 473 T CB 0.762 69.717 68.868 0.145 0.000 0.983 473 T HN 0.395 nan 8.240 nan 0.000 0.482 474 G N 0.709 109.090 108.800 -0.698 0.000 2.159 474 G HA2 -0.200 3.761 3.960 0.003 0.000 0.256 474 G HA3 -0.200 3.761 3.960 0.003 0.000 0.256 474 G C -0.263 174.004 174.900 -1.055 0.000 0.977 474 G CA 0.332 44.785 45.100 -1.078 0.000 0.652 474 G HN 0.641 nan 8.290 nan 0.000 0.531 475 Y N 0.582 120.695 120.300 -0.313 0.000 2.509 475 Y HA 0.642 5.194 4.550 0.003 0.000 0.341 475 Y C -1.832 174.021 175.900 -0.078 0.000 1.038 475 Y CA -2.650 55.376 58.100 -0.122 0.000 1.089 475 Y CB 1.696 40.118 38.460 -0.064 0.000 1.241 475 Y HN -0.032 nan 8.280 nan 0.000 0.468 476 P HA 0.038 nan 4.420 nan 0.000 0.274 476 P C -0.871 176.486 177.300 0.095 0.000 1.237 476 P CA -0.496 62.522 63.100 -0.136 0.000 0.793 476 P CB 0.880 31.988 31.700 -0.987 0.000 0.977 477 K N 2.040 122.595 120.400 0.259 0.000 2.412 477 K HA 0.234 4.556 4.320 0.003 0.000 0.284 477 K C 0.435 177.163 176.600 0.214 0.000 1.046 477 K CA 0.179 56.626 56.287 0.266 0.000 0.999 477 K CB -0.459 32.208 32.500 0.277 0.000 0.941 477 K HN 0.471 nan 8.250 nan 0.000 0.474 478 L N 2.752 124.050 121.223 0.126 0.000 2.347 478 L HA 0.514 4.856 4.340 0.003 0.000 0.268 478 L C 0.635 177.477 176.870 -0.047 0.000 1.019 478 L CA -1.270 53.579 54.840 0.015 0.000 0.806 478 L CB 0.609 42.574 42.059 -0.158 0.000 1.339 478 L HN 0.380 nan 8.230 nan 0.000 0.463 479 I N 2.454 122.928 120.570 -0.159 0.000 2.371 479 I HA 0.174 4.346 4.170 0.003 0.000 0.290 479 I C -1.877 174.036 176.117 -0.339 0.000 1.028 479 I CA -1.672 59.363 61.300 -0.441 0.000 1.345 479 I CB 0.795 38.508 38.000 -0.478 0.000 1.407 479 I HN 0.323 nan 8.210 nan 0.000 0.501 480 P HA 0.019 nan 4.420 nan 0.000 0.269 480 P C -0.253 176.971 177.300 -0.126 0.000 1.209 480 P CA -0.176 62.842 63.100 -0.137 0.000 0.776 480 P CB 0.686 32.354 31.700 -0.054 0.000 0.876 481 V N 3.474 123.363 119.914 -0.042 0.000 2.673 481 V HA -0.080 4.042 4.120 0.003 0.000 0.303 481 V C 1.982 178.056 176.094 -0.033 0.000 1.046 481 V CA 0.730 62.990 62.300 -0.067 0.000 1.126 481 V CB 0.108 31.886 31.823 -0.076 0.000 0.934 481 V HN 0.728 nan 8.190 nan 0.000 0.487 482 K N 3.269 123.638 120.400 -0.051 0.000 2.172 482 K HA 0.072 4.394 4.320 0.003 0.000 0.203 482 K C 0.902 177.496 176.600 -0.010 0.000 1.040 482 K CA 0.255 56.537 56.287 -0.008 0.000 0.974 482 K CB 0.259 32.762 32.500 0.004 0.000 0.857 482 K HN 0.629 nan 8.250 nan 0.000 0.464 483 E N 1.981 122.155 120.200 -0.044 0.000 2.026 483 E HA 0.062 4.413 4.350 0.003 0.000 0.253 483 E C -1.349 175.207 176.600 -0.074 0.000 1.056 483 E CA -0.334 56.039 56.400 -0.045 0.000 0.927 483 E CB -0.048 29.624 29.700 -0.046 0.000 1.172 483 E HN 0.147 nan 8.360 nan 0.000 0.445 484 N N 3.444 122.135 118.700 -0.014 0.000 2.437 484 N HA 0.084 4.825 4.740 0.003 0.000 0.243 484 N C -0.306 175.241 175.510 0.062 0.000 1.041 484 N CA -0.077 53.002 53.050 0.047 0.000 0.940 484 N CB 0.684 39.261 38.487 0.149 0.000 1.133 484 N HN 0.303 nan 8.380 nan 0.000 0.506 485 K N 1.018 121.445 120.400 0.044 0.000 2.446 485 K HA 0.050 4.371 4.320 0.003 0.000 0.203 485 K C 1.077 177.721 176.600 0.072 0.000 1.027 485 K CA -0.009 56.298 56.287 0.035 0.000 1.166 485 K CB 0.264 32.756 32.500 -0.014 0.000 0.869 485 K HN 0.512 nan 8.250 nan 0.000 0.504 486 S N -0.231 115.549 115.700 0.132 0.000 2.603 486 S HA 0.052 4.523 4.470 0.003 0.000 0.220 486 S C 1.396 176.030 174.600 0.057 0.000 0.967 486 S CA 0.263 58.532 58.200 0.114 0.000 0.920 486 S CB -0.097 63.184 63.200 0.136 0.000 0.773 486 S HN 0.411 nan 8.310 nan 0.000 0.529 487 G N 0.798 109.626 108.800 0.048 0.000 2.225 487 G HA2 0.055 4.016 3.960 0.003 0.000 0.267 487 G HA3 0.055 4.016 3.960 0.003 0.000 0.267 487 G C 1.055 175.970 174.900 0.024 0.000 1.024 487 G CA 0.371 45.488 45.100 0.029 0.000 0.784 487 G HN 1.859 nan 8.290 nan 0.000 0.507 488 G N -3.176 105.644 108.800 0.033 0.000 2.175 488 G HA2 -0.190 3.772 3.960 0.003 0.000 0.244 488 G HA3 -0.190 3.772 3.960 0.003 0.000 0.244 488 G C 1.266 176.171 174.900 0.009 0.000 0.982 488 G CA 0.997 46.111 45.100 0.023 0.000 0.641 488 G HN 1.417 nan 8.290 nan 0.000 0.527 489 V N -0.066 119.851 119.914 0.004 0.000 2.379 489 V HA 0.079 4.201 4.120 0.003 0.000 0.245 489 V C 1.669 177.731 176.094 -0.053 0.000 1.044 489 V CA 1.793 64.082 62.300 -0.019 0.000 1.036 489 V CB 0.136 31.950 31.823 -0.016 0.000 0.664 489 V HN 0.323 nan 8.190 nan 0.000 0.453 490 V N 1.085 120.953 119.914 -0.077 0.000 2.472 490 V HA 0.290 4.412 4.120 0.003 0.000 0.290 490 V C -0.153 175.872 176.094 -0.115 0.000 1.037 490 V CA -0.790 61.391 62.300 -0.199 0.000 0.908 490 V CB 1.665 33.178 31.823 -0.517 0.000 0.985 490 V HN 0.352 nan 8.190 nan 0.000 0.454 491 D N 2.727 123.060 120.400 -0.112 0.000 2.350 491 D HA 0.104 4.746 4.640 0.003 0.000 0.249 491 D C 0.922 177.244 176.300 0.036 0.000 1.119 491 D CA -0.051 53.937 54.000 -0.021 0.000 0.886 491 D CB 1.723 42.514 40.800 -0.016 0.000 1.195 491 D HN 0.514 nan 8.370 nan 0.000 0.437 492 S N 2.773 118.538 115.700 0.109 0.000 2.447 492 S HA -0.137 4.335 4.470 0.003 0.000 0.233 492 S C 1.477 176.166 174.600 0.149 0.000 1.006 492 S CA 0.629 58.942 58.200 0.188 0.000 0.957 492 S CB 0.182 63.462 63.200 0.132 0.000 0.773 492 S HN 0.643 nan 8.310 nan 0.000 0.507 493 E N 0.987 121.251 120.200 0.108 0.000 2.099 493 E HA 0.029 4.381 4.350 0.003 0.000 0.191 493 E C 1.659 178.369 176.600 0.182 0.000 0.962 493 E CA 0.429 56.900 56.400 0.119 0.000 0.826 493 E CB 0.059 29.817 29.700 0.097 0.000 0.788 493 E HN 0.301 nan 8.360 nan 0.000 0.461 494 K N 0.422 120.903 120.400 0.135 0.000 2.211 494 K HA 0.032 4.353 4.320 0.003 0.000 0.203 494 K C 1.078 177.807 176.600 0.214 0.000 1.050 494 K CA 0.564 56.955 56.287 0.173 0.000 0.945 494 K CB -0.186 32.342 32.500 0.047 0.000 0.732 494 K HN 0.301 nan 8.250 nan 0.000 0.451 495 G N 0.939 109.777 108.800 0.064 0.000 2.697 495 G HA2 -0.283 3.679 3.960 0.003 0.000 0.240 495 G HA3 -0.283 3.679 3.960 0.003 0.000 0.240 495 G C -0.365 174.388 174.900 -0.245 0.000 1.346 495 G CA -0.456 44.606 45.100 -0.063 0.000 0.887 495 G HN 0.440 nan 8.290 nan 0.000 0.569 496 A N -0.022 122.657 122.820 -0.235 0.000 2.491 496 A HA 0.566 4.888 4.320 0.003 0.000 0.261 496 A C 1.503 179.256 177.584 0.283 0.000 1.101 496 A CA 0.752 52.738 52.037 -0.085 0.000 0.772 496 A CB 0.253 19.274 19.000 0.034 0.000 1.043 496 A HN 0.696 nan 8.150 nan 0.000 0.501 497 R N 1.369 121.948 120.500 0.132 0.000 2.254 497 R HA 0.108 4.449 4.340 0.003 0.000 0.195 497 R C 0.693 177.018 176.300 0.042 0.000 0.957 497 R CA 0.907 57.052 56.100 0.076 0.000 1.024 497 R CB -0.394 29.878 30.300 -0.047 0.000 0.952 497 R HN 0.951 nan 8.270 nan 0.000 0.484 501 Y N 0.729 121.258 120.300 0.382 0.000 2.497 501 Y HA 0.271 4.823 4.550 0.003 0.000 0.334 501 Y C -1.585 174.473 175.900 0.265 0.000 1.199 501 Y CA -0.941 57.330 58.100 0.286 0.000 1.425 501 Y CB -0.400 38.156 38.460 0.160 0.000 1.291 501 Y HN 0.099 nan 8.280 nan 0.000 0.562 502 P HA 0.011 nan 4.420 nan 0.000 0.265 502 P C 0.690 178.149 177.300 0.266 0.000 1.193 502 P CA 0.260 63.496 63.100 0.227 0.000 0.765 502 P CB 0.599 32.347 31.700 0.081 0.000 0.823 503 L N 1.720 123.109 121.223 0.277 0.000 2.127 503 L HA -0.225 4.117 4.340 0.003 0.000 0.211 503 L C 1.870 178.911 176.870 0.285 0.000 1.089 503 L CA 1.785 56.828 54.840 0.337 0.000 0.757 503 L CB -0.651 41.523 42.059 0.191 0.000 0.899 503 L HN 0.418 nan 8.230 nan 0.000 0.434 504 D N -0.166 120.322 120.400 0.147 0.000 2.219 504 D HA -0.194 4.447 4.640 0.003 0.000 0.205 504 D C 2.047 178.358 176.300 0.018 0.000 0.970 504 D CA 0.646 54.694 54.000 0.080 0.000 0.851 504 D CB 0.190 41.016 40.800 0.042 0.000 0.943 504 D HN 0.141 nan 8.370 nan 0.000 0.488 505 E N -0.416 119.744 120.200 -0.067 0.000 2.171 505 E HA -0.188 4.164 4.350 0.003 0.000 0.197 505 E C 1.628 178.035 176.600 -0.322 0.000 0.997 505 E CA 0.755 57.002 56.400 -0.256 0.000 0.810 505 E CB -0.319 29.123 29.700 -0.429 0.000 0.738 505 E HN 0.522 nan 8.360 nan 0.000 0.467 506 F N -0.609 119.338 119.950 -0.005 0.000 2.710 506 F HA -0.040 4.488 4.527 0.003 0.000 0.298 506 F C 2.151 177.946 175.800 -0.008 0.000 1.137 506 F CA 0.169 58.162 58.000 -0.011 0.000 1.444 506 F CB 0.057 39.059 39.000 0.003 0.000 1.111 506 F HN -0.146 nan 8.300 nan 0.000 0.580 507 V N -1.130 118.859 119.914 0.125 0.000 2.581 507 V HA -0.090 4.032 4.120 0.003 0.000 0.240 507 V C 2.054 178.164 176.094 0.028 0.000 1.054 507 V CA 1.685 64.030 62.300 0.075 0.000 1.076 507 V CB -0.231 31.633 31.823 0.069 0.000 0.748 507 V HN 0.373 nan 8.190 nan 0.000 0.474 508 S N -0.900 114.800 115.700 0.001 0.000 2.511 508 S HA 0.156 4.628 4.470 0.003 0.000 0.214 508 S C 0.910 175.488 174.600 -0.036 0.000 0.997 508 S CA 0.425 58.615 58.200 -0.017 0.000 0.908 508 S CB 0.006 63.193 63.200 -0.021 0.000 0.803 508 S HN 0.476 nan 8.310 nan 0.000 0.504 509 N N 0.944 119.610 118.700 -0.058 0.000 2.527 509 N HA 0.264 5.006 4.740 0.003 0.000 0.279 509 N C 0.454 175.896 175.510 -0.113 0.000 1.571 509 N CA -0.162 52.844 53.050 -0.073 0.000 0.858 509 N CB 0.488 38.937 38.487 -0.064 0.000 1.422 509 N HN 0.302 nan 8.380 nan 0.000 0.491 510 K N 0.144 120.500 120.400 -0.073 0.000 2.009 510 K HA -0.072 4.250 4.320 0.003 0.000 0.210 510 K C 1.617 178.174 176.600 -0.073 0.000 1.049 510 K CA 1.703 57.957 56.287 -0.055 0.000 0.929 510 K CB -0.016 32.504 32.500 0.034 0.000 0.714 510 K HN 0.242 nan 8.250 nan 0.000 0.440 511 A N 1.488 124.278 122.820 -0.051 0.000 1.933 511 A HA -0.179 4.143 4.320 0.003 0.000 0.218 511 A C 1.816 179.357 177.584 -0.071 0.000 1.175 511 A CA 1.750 53.761 52.037 -0.042 0.000 0.628 511 A CB -0.542 18.436 19.000 -0.037 0.000 0.814 511 A HN 0.399 nan 8.150 nan 0.000 0.444 512 N N -0.316 118.321 118.700 -0.105 0.000 2.207 512 N HA -0.090 4.652 4.740 0.003 0.000 0.182 512 N C 1.773 177.043 175.510 -0.401 0.000 1.020 512 N CA 1.402 54.380 53.050 -0.121 0.000 0.858 512 N CB -0.559 37.935 38.487 0.012 0.000 0.991 512 N HN 0.261 nan 8.380 nan 0.000 0.427 513 V N 1.862 121.444 119.914 -0.553 0.000 2.427 513 V HA -0.165 3.957 4.120 0.003 0.000 0.248 513 V C 1.851 177.591 176.094 -0.590 0.000 1.051 513 V CA 1.687 63.393 62.300 -0.990 0.000 1.048 513 V CB -0.214 31.003 31.823 -1.010 0.000 0.666 513 V HN 0.257 nan 8.190 nan 0.000 0.456 514 E N -1.129 118.900 120.200 -0.286 0.000 2.110 514 E HA -0.257 4.095 4.350 0.003 0.000 0.193 514 E C 2.039 178.544 176.600 -0.158 0.000 0.988 514 E CA 1.718 58.053 56.400 -0.107 0.000 0.804 514 E CB -0.285 29.414 29.700 -0.000 0.000 0.745 514 E HN 0.819 nan 8.360 nan 0.000 0.458 515 Y N 1.139 121.269 120.300 -0.283 0.000 2.181 515 Y HA -0.237 4.315 4.550 0.003 0.000 0.288 515 Y C 2.207 177.826 175.900 -0.468 0.000 1.146 515 Y CA 1.483 59.392 58.100 -0.318 0.000 1.164 515 Y CB -0.222 38.067 38.460 -0.285 0.000 0.982 515 Y HN -0.002 nan 8.280 nan 0.000 0.515 516 A N 0.213 122.797 122.820 -0.393 0.000 1.898 516 A HA -0.142 4.179 4.320 0.003 0.000 0.216 516 A C 2.250 179.678 177.584 -0.260 0.000 1.181 516 A CA 1.802 53.609 52.037 -0.383 0.000 0.620 516 A CB -1.061 17.658 19.000 -0.468 0.000 0.819 516 A HN 0.557 nan 8.150 nan 0.000 0.442 517 I N -0.164 120.291 120.570 -0.192 0.000 2.163 517 I HA -0.299 3.873 4.170 0.003 0.000 0.243 517 I C 2.911 178.931 176.117 -0.161 0.000 1.085 517 I CA 1.228 62.497 61.300 -0.051 0.000 1.347 517 I CB -0.307 37.723 38.000 0.050 0.000 1.044 517 I HN 0.354 nan 8.210 nan 0.000 0.408 518 A N 0.139 122.798 122.820 -0.269 0.000 2.014 518 A HA -0.118 4.203 4.320 0.003 0.000 0.218 518 A C 2.000 179.361 177.584 -0.373 0.000 1.163 518 A CA 1.580 53.443 52.037 -0.290 0.000 0.652 518 A CB -0.271 18.534 19.000 -0.325 0.000 0.808 518 A HN 0.460 nan 8.150 nan 0.000 0.449 519 N N -2.948 115.407 118.700 -0.576 0.000 2.360 519 N HA 0.099 4.840 4.740 0.003 0.000 0.211 519 N C 0.589 175.819 175.510 -0.467 0.000 1.147 519 N CA 0.586 53.267 53.050 -0.614 0.000 0.866 519 N CB 0.388 38.231 38.487 -1.073 0.000 1.206 519 N HN 0.472 nan 8.380 nan 0.000 0.478 520 Y N 0.283 120.332 120.300 -0.418 0.000 2.535 520 Y HA 0.275 4.826 4.550 0.003 0.000 0.264 520 Y C 1.826 177.401 175.900 -0.542 0.000 1.087 520 Y CA -0.486 57.360 58.100 -0.423 0.000 1.285 520 Y CB -0.311 38.077 38.460 -0.120 0.000 1.200 520 Y HN -0.107 nan 8.280 nan 0.000 0.514 521 L N 0.131 121.224 121.223 -0.218 0.000 2.179 521 L HA -0.005 4.336 4.340 0.003 0.000 0.208 521 L C 0.130 176.959 176.870 -0.068 0.000 1.096 521 L CA 1.711 56.509 54.840 -0.071 0.000 0.779 521 L CB -0.945 41.136 42.059 0.037 0.000 0.922 521 L HN 0.472 nan 8.230 nan 0.000 0.443 522 H N -1.520 117.581 119.070 0.050 0.000 2.839 522 H HA 0.066 4.624 4.556 0.003 0.000 0.298 522 H C 0.428 175.762 175.328 0.009 0.000 1.224 522 H CA 0.302 56.368 56.048 0.030 0.000 1.144 522 H CB -1.779 28.016 29.762 0.055 0.000 1.372 522 H HN 0.627 nan 8.280 nan 0.000 0.408 523 G N -1.737 107.102 108.800 0.065 0.000 2.325 523 G HA2 0.563 4.525 3.960 0.003 0.000 0.297 523 G HA3 0.563 4.525 3.960 0.003 0.000 0.297 523 G C -0.861 174.048 174.900 0.016 0.000 1.448 523 G CA -0.446 44.674 45.100 0.034 0.000 0.838 523 G HN 0.668 nan 8.290 nan 0.000 0.579 524 A N -0.143 122.683 122.820 0.010 0.000 2.466 524 A HA 0.487 4.809 4.320 0.003 0.000 0.238 524 A C 0.453 178.050 177.584 0.022 0.000 1.074 524 A CA 0.583 52.629 52.037 0.015 0.000 0.774 524 A CB 0.377 19.380 19.000 0.005 0.000 1.015 524 A HN 0.868 nan 8.150 nan 0.000 0.498 525 D N 0.992 121.425 120.400 0.056 0.000 2.551 525 D HA 0.297 4.939 4.640 0.003 0.000 0.223 525 D C -0.170 176.160 176.300 0.049 0.000 1.144 525 D CA 0.128 54.173 54.000 0.076 0.000 1.025 525 D CB -0.652 40.288 40.800 0.234 0.000 1.085 525 D HN 0.629 nan 8.370 nan 0.000 0.506 529 T N 2.611 117.131 114.554 -0.057 0.000 2.851 529 T HA 0.362 4.714 4.350 0.003 0.000 0.298 529 T C -0.590 174.056 174.700 -0.089 0.000 0.977 529 T CA 0.110 62.176 62.100 -0.057 0.000 1.126 529 T CB 0.662 69.507 68.868 -0.038 0.000 0.916 529 T HN 0.277 nan 8.240 nan 0.000 0.529 530 D N 2.253 122.590 120.400 -0.104 0.000 2.345 530 D HA 0.231 4.872 4.640 0.003 0.000 0.247 530 D C 0.756 176.933 176.300 -0.205 0.000 1.108 530 D CA -0.270 53.623 54.000 -0.180 0.000 0.894 530 D CB 1.260 41.949 40.800 -0.185 0.000 1.203 530 D HN 0.371 nan 8.370 nan 0.000 0.430 531 V N 0.983 120.670 119.914 -0.378 0.000 3.185 531 V HA 0.047 4.168 4.120 0.003 0.000 0.305 531 V C 1.362 177.222 176.094 -0.389 0.000 1.090 531 V CA -0.609 61.437 62.300 -0.424 0.000 1.107 531 V CB 0.843 32.225 31.823 -0.735 0.000 1.061 531 V HN 0.795 nan 8.190 nan 0.000 0.480 532 W N 2.645 123.716 121.300 -0.382 0.000 2.321 532 W HA -0.130 4.532 4.660 0.003 0.000 0.306 532 W C 2.183 178.595 176.519 -0.177 0.000 1.217 532 W CA 1.939 59.168 57.345 -0.192 0.000 1.257 532 W CB -0.266 29.151 29.460 -0.072 0.000 1.145 532 W HN 0.833 nan 8.180 nan 0.000 0.509 533 W N -0.505 120.643 121.300 -0.253 0.000 2.699 533 W HA 0.344 5.006 4.660 0.003 0.000 0.249 533 W C 0.844 177.165 176.519 -0.330 0.000 1.280 533 W CA 0.375 57.411 57.345 -0.515 0.000 1.345 533 W CB -1.425 27.785 29.460 -0.416 0.000 1.128 533 W HN 0.022 nan 8.180 nan 0.000 0.642 534 A N 2.368 125.039 122.820 -0.249 0.000 3.091 534 A HA 0.307 4.628 4.320 0.003 0.000 0.264 534 A C 0.934 178.401 177.584 -0.195 0.000 1.673 534 A CA 0.313 52.267 52.037 -0.139 0.000 1.362 534 A CB -0.826 17.943 19.000 -0.386 0.000 1.137 534 A HN 0.249 nan 8.150 nan 0.000 0.617 535 S N -0.329 115.261 115.700 -0.183 0.000 2.846 535 S HA 0.205 4.676 4.470 0.003 0.000 0.249 535 S C 0.294 174.724 174.600 -0.283 0.000 1.028 535 S CA -0.449 57.618 58.200 -0.222 0.000 1.043 535 S CB -0.301 62.753 63.200 -0.243 0.000 0.990 535 S HN 0.589 nan 8.310 nan 0.000 0.564 536 K N 3.599 123.711 120.400 -0.481 0.000 2.489 536 K HA 0.018 4.339 4.320 0.003 0.000 0.278 536 K C 0.834 177.184 176.600 -0.416 0.000 1.000 536 K CA -0.212 55.588 56.287 -0.811 0.000 1.012 536 K CB 0.563 32.458 32.500 -1.009 0.000 0.903 536 K HN 0.428 nan 8.250 nan 0.000 0.485 537 K N 0.000 120.208 120.400 -0.320 0.000 2.780 537 K HA 0.000 4.322 4.320 0.003 0.000 0.191 537 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 537 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 537 K HN 0.000 nan 8.250 nan 0.000 0.543