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 3a3i_1_A DATA FIRST_RESID 27 DATA SEQUENCE MINVSDLTQK LPEGSNAGVI AKNINQNQII ADYNGSTFML PASTQKVFTA DATA SEQUENCE VAAKLALGDQ FQFETALLSN GKIQNGNLDG NLIVSFTGDP DLTRGQLYSL DATA SEQUENCE LAELKKQGIK KINGDLVLDT SVFSSHDRGL GWIWNDLTMc FNSPPAAANI DATA SEQUENCE DNNcFYAELD ANKNPGEIVK INVPAQFPIQ VFGQVYVADS NEAPYcQLDV DATA SEQUENCE VVHDNNRYQV KGcLARQYKP FGLSFAVQNT DAYAAAIIQR QLRKLGIEFN DATA SEQUENCE GKVLLPQKPQ QGQLLAKHLS KPLPDLLKKM MKKSDNQIAD SLFRAVAFNY DATA SEQUENCE YKRPASFQLG TLAVKSILQK QGIRFGNSIL ADGSGLSRHN LVAPKTMLSV DATA SEQUENCE LEYIAKNEDK LHLMETFPIA GVDGTISGRG GLISPPLVKN VIAKTGSLKG DATA SEQUENCE VYNLAGFMTN ARGEKVAFVQ FINGYSTGDL ESKTKRAPLV QFERNLYNEL DATA SEQUENCE YKY 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.369 176.300 0.115 0.000 1.140 27 M CA 0.000 55.356 55.300 0.093 0.000 0.988 27 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 28 I N 2.200 122.744 120.570 -0.043 0.000 2.692 28 I HA 0.013 4.180 4.170 -0.005 0.000 0.284 28 I C 0.891 176.995 176.117 -0.021 0.000 1.159 28 I CA 0.027 61.320 61.300 -0.012 0.000 1.423 28 I CB 0.285 38.206 38.000 -0.131 0.000 1.380 28 I HN 0.530 nan 8.210 nan 0.000 0.580 29 N N 5.848 124.537 118.700 -0.019 0.000 2.895 29 N HA 0.068 4.805 4.740 -0.005 0.000 0.277 29 N C 0.659 176.101 175.510 -0.113 0.000 1.185 29 N CA 0.030 53.056 53.050 -0.040 0.000 1.106 29 N CB 0.645 39.117 38.487 -0.025 0.000 1.422 29 N HN 0.426 nan 8.380 nan 0.000 0.521 30 V N 1.443 121.255 119.914 -0.171 0.000 2.427 30 V HA -0.179 3.938 4.120 -0.005 0.000 0.248 30 V C 2.386 178.202 176.094 -0.463 0.000 1.051 30 V CA 1.691 63.812 62.300 -0.298 0.000 1.048 30 V CB -0.676 30.962 31.823 -0.308 0.000 0.666 30 V HN 0.637 nan 8.190 nan 0.000 0.456 31 S N 0.345 115.710 115.700 -0.559 0.000 2.365 31 S HA -0.328 4.139 4.470 -0.005 0.000 0.225 31 S C 1.905 176.403 174.600 -0.169 0.000 1.039 31 S CA 2.381 60.325 58.200 -0.426 0.000 1.033 31 S CB -0.491 62.649 63.200 -0.099 0.000 0.887 31 S HN 0.710 nan 8.310 nan 0.000 0.447 32 D N 0.435 120.774 120.400 -0.102 0.000 2.144 32 D HA -0.046 4.591 4.640 -0.005 0.000 0.199 32 D C 1.962 178.243 176.300 -0.031 0.000 0.984 32 D CA 1.183 55.153 54.000 -0.050 0.000 0.834 32 D CB -0.311 40.468 40.800 -0.035 0.000 0.955 32 D HN 0.501 nan 8.370 nan 0.000 0.465 33 L N 0.085 121.284 121.223 -0.040 0.000 2.083 33 L HA -0.115 4.222 4.340 -0.005 0.000 0.209 33 L C 2.613 179.625 176.870 0.236 0.000 1.083 33 L CA 1.546 56.408 54.840 0.037 0.000 0.752 33 L CB -1.183 40.821 42.059 -0.092 0.000 0.899 33 L HN 0.216 nan 8.230 nan 0.000 0.433 34 T N -3.254 111.394 114.554 0.157 0.000 2.946 34 T HA -0.198 4.149 4.350 -0.005 0.000 0.271 34 T C 1.748 176.452 174.700 0.007 0.000 1.104 34 T CA 0.740 62.860 62.100 0.034 0.000 1.114 34 T CB -0.244 68.568 68.868 -0.094 0.000 0.867 34 T HN 0.288 nan 8.240 nan 0.000 0.513 35 Q N 1.097 120.909 119.800 0.019 0.000 2.308 35 Q HA -0.062 4.275 4.340 -0.005 0.000 0.209 35 Q C 2.026 178.035 176.000 0.015 0.000 0.985 35 Q CA 1.079 56.888 55.803 0.008 0.000 0.881 35 Q CB -0.268 28.474 28.738 0.005 0.000 0.917 35 Q HN 0.579 nan 8.270 nan 0.000 0.443 36 K N 0.101 120.536 120.400 0.058 0.000 2.418 36 K HA 0.138 4.455 4.320 -0.005 0.000 0.195 36 K C 0.978 177.595 176.600 0.028 0.000 1.035 36 K CA 0.038 56.359 56.287 0.056 0.000 1.003 36 K CB 0.221 32.787 32.500 0.110 0.000 0.793 36 K HN 0.229 nan 8.250 nan 0.000 0.494 37 L N 2.250 123.462 121.223 -0.018 0.000 2.439 37 L HA 0.166 4.503 4.340 -0.005 0.000 0.261 37 L C -2.058 174.718 176.870 -0.157 0.000 1.153 37 L CA -2.044 52.736 54.840 -0.099 0.000 0.808 37 L CB 0.182 42.120 42.059 -0.201 0.000 1.126 37 L HN -0.160 nan 8.230 nan 0.000 0.460 38 P HA -0.040 nan 4.420 nan 0.000 0.267 38 P C -0.550 176.642 177.300 -0.180 0.000 1.200 38 P CA -0.098 62.832 63.100 -0.284 0.000 0.772 38 P CB 0.366 31.768 31.700 -0.497 0.000 0.855 39 E N 1.273 121.401 120.200 -0.120 0.000 2.502 39 E HA 0.082 4.429 4.350 -0.005 0.000 0.261 39 E C 1.220 177.778 176.600 -0.071 0.000 0.974 39 E CA 1.254 57.609 56.400 -0.076 0.000 0.936 39 E CB -0.341 29.327 29.700 -0.054 0.000 0.926 39 E HN 0.759 nan 8.360 nan 0.000 0.459 40 G N 2.794 111.569 108.800 -0.041 0.000 2.258 40 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.233 40 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.233 40 G C 0.231 175.124 174.900 -0.011 0.000 1.006 40 G CA 0.284 45.370 45.100 -0.023 0.000 0.620 40 G HN 0.839 nan 8.290 nan 0.000 0.511 41 S N -0.079 115.603 115.700 -0.029 0.000 2.603 41 S HA 0.588 5.055 4.470 -0.005 0.000 0.268 41 S C -0.147 174.469 174.600 0.027 0.000 1.317 41 S CA 0.155 58.358 58.200 0.006 0.000 1.012 41 S CB 1.997 65.190 63.200 -0.012 0.000 0.926 41 S HN 0.665 nan 8.310 nan 0.000 0.539 42 N N -0.280 118.454 118.700 0.057 0.000 2.240 42 N HA 0.574 5.311 4.740 -0.005 0.000 0.302 42 N C -1.607 173.965 175.510 0.103 0.000 1.106 42 N CA -0.712 52.386 53.050 0.080 0.000 0.778 42 N CB 2.002 40.531 38.487 0.070 0.000 1.431 42 N HN 0.912 nan 8.380 nan 0.000 0.479 43 A N 1.264 124.182 122.820 0.163 0.000 2.371 43 A HA 0.703 5.020 4.320 -0.005 0.000 0.311 43 A C -0.406 177.345 177.584 0.278 0.000 1.068 43 A CA -0.650 51.505 52.037 0.196 0.000 0.744 43 A CB 1.423 20.473 19.000 0.083 0.000 1.239 43 A HN 0.592 nan 8.150 nan 0.000 0.435 44 G N 0.747 109.694 108.800 0.244 0.000 2.533 44 G HA2 0.554 4.511 3.960 -0.005 0.000 0.310 44 G HA3 0.554 4.511 3.960 -0.005 0.000 0.310 44 G C -1.196 173.792 174.900 0.148 0.000 1.266 44 G CA -0.308 44.898 45.100 0.176 0.000 0.967 44 G HN 0.819 nan 8.290 nan 0.000 0.493 45 V N 4.006 124.032 119.914 0.186 0.000 2.588 45 V HA 0.638 4.755 4.120 -0.005 0.000 0.304 45 V C -0.395 175.736 176.094 0.062 0.000 1.042 45 V CA -0.771 61.605 62.300 0.127 0.000 0.877 45 V CB 1.748 33.677 31.823 0.178 0.000 0.996 45 V HN 0.757 nan 8.190 nan 0.000 0.425 46 I N 3.314 123.889 120.570 0.008 0.000 2.802 46 I HA 0.897 5.064 4.170 -0.005 0.000 0.298 46 I C -0.847 175.279 176.117 0.014 0.000 1.176 46 I CA -0.455 60.844 61.300 -0.002 0.000 1.025 46 I CB 2.166 40.149 38.000 -0.028 0.000 1.243 46 I HN 0.767 nan 8.210 nan 0.000 0.424 47 A N 6.389 129.209 122.820 -0.001 0.000 2.549 47 A HA 0.704 5.021 4.320 -0.005 0.000 0.297 47 A C -1.695 175.885 177.584 -0.006 0.000 1.061 47 A CA -0.693 51.361 52.037 0.030 0.000 0.690 47 A CB 2.004 21.027 19.000 0.037 0.000 1.287 47 A HN 0.647 nan 8.150 nan 0.000 0.402 48 K N 1.442 121.853 120.400 0.018 0.000 2.427 48 K HA 0.326 4.643 4.320 -0.005 0.000 0.252 48 K C -1.166 175.455 176.600 0.035 0.000 0.931 48 K CA -0.679 55.615 56.287 0.012 0.000 0.793 48 K CB 1.375 33.886 32.500 0.017 0.000 1.211 48 K HN 0.715 nan 8.250 nan 0.000 0.426 49 N N 5.375 124.091 118.700 0.026 0.000 2.402 49 N HA 0.079 4.816 4.740 -0.005 0.000 0.252 49 N C 0.811 176.346 175.510 0.041 0.000 1.118 49 N CA 0.084 53.160 53.050 0.043 0.000 0.945 49 N CB 0.374 38.888 38.487 0.046 0.000 1.147 49 N HN 0.685 nan 8.380 nan 0.000 0.495 50 I N 2.832 123.432 120.570 0.050 0.000 2.286 50 I HA -0.256 3.911 4.170 -0.005 0.000 0.248 50 I C 1.942 178.073 176.117 0.024 0.000 1.115 50 I CA 0.746 62.071 61.300 0.040 0.000 1.392 50 I CB -0.103 37.925 38.000 0.047 0.000 1.065 50 I HN 0.571 nan 8.210 nan 0.000 0.418 51 N N 0.489 119.202 118.700 0.022 0.000 2.188 51 N HA -0.196 4.541 4.740 -0.005 0.000 0.184 51 N C 1.588 177.107 175.510 0.014 0.000 1.018 51 N CA 1.175 54.232 53.050 0.012 0.000 0.858 51 N CB -0.092 38.400 38.487 0.008 0.000 0.989 51 N HN 0.553 nan 8.380 nan 0.000 0.426 52 Q N 0.361 120.174 119.800 0.021 0.000 2.408 52 Q HA 0.055 4.393 4.340 -0.005 0.000 0.205 52 Q C -0.234 175.779 176.000 0.023 0.000 0.919 52 Q CA -0.258 55.559 55.803 0.023 0.000 0.932 52 Q CB 0.210 28.968 28.738 0.033 0.000 1.058 52 Q HN 0.191 nan 8.270 nan 0.000 0.517 53 N N 1.701 120.415 118.700 0.023 0.000 2.725 53 N HA -0.156 4.581 4.740 -0.005 0.000 0.251 53 N C -1.458 174.066 175.510 0.023 0.000 1.031 53 N CA 0.600 53.664 53.050 0.022 0.000 0.720 53 N CB -0.465 38.032 38.487 0.018 0.000 0.930 53 N HN 0.180 nan 8.380 nan 0.000 0.543 54 Q N 0.544 120.359 119.800 0.026 0.000 2.340 54 Q HA 0.360 4.697 4.340 -0.005 0.000 0.268 54 Q C 0.196 176.199 176.000 0.005 0.000 1.031 54 Q CA -0.733 55.085 55.803 0.025 0.000 0.804 54 Q CB 1.575 30.341 28.738 0.047 0.000 1.286 54 Q HN 0.240 nan 8.270 nan 0.000 0.448 55 I N 4.607 125.174 120.570 -0.004 0.000 2.517 55 I HA 0.006 4.173 4.170 -0.005 0.000 0.285 55 I C 1.554 177.627 176.117 -0.073 0.000 1.106 55 I CA 0.479 61.762 61.300 -0.028 0.000 1.402 55 I CB 0.133 38.123 38.000 -0.018 0.000 1.399 55 I HN 0.684 nan 8.210 nan 0.000 0.535 56 I N 2.816 123.293 120.570 -0.155 0.000 4.057 56 I HA 0.524 4.692 4.170 -0.005 0.000 0.334 56 I C 0.543 176.431 176.117 -0.382 0.000 1.308 56 I CA -0.071 60.998 61.300 -0.384 0.000 1.125 56 I CB 0.564 38.166 38.000 -0.664 0.000 1.034 56 I HN 0.462 nan 8.210 nan 0.000 0.401 57 A N 1.100 123.804 122.820 -0.193 0.000 2.520 57 A HA 0.697 5.014 4.320 -0.005 0.000 0.298 57 A C -1.786 175.778 177.584 -0.034 0.000 1.051 57 A CA -0.298 51.666 52.037 -0.121 0.000 0.690 57 A CB 1.601 20.524 19.000 -0.130 0.000 1.281 57 A HN 0.203 nan 8.150 nan 0.000 0.402 58 D N 0.554 120.970 120.400 0.027 0.000 2.474 58 D HA 0.289 4.926 4.640 -0.005 0.000 0.234 58 D C -2.164 174.207 176.300 0.119 0.000 1.323 58 D CA 0.161 54.189 54.000 0.046 0.000 0.915 58 D CB 0.369 41.177 40.800 0.013 0.000 1.487 58 D HN 0.440 nan 8.370 nan 0.000 0.524 59 Y N 3.414 123.708 120.300 -0.011 0.000 2.326 59 Y HA 0.353 4.900 4.550 -0.004 0.000 0.329 59 Y C 0.349 176.257 175.900 0.014 0.000 0.973 59 Y CA -0.721 57.383 58.100 0.007 0.000 1.162 59 Y CB 0.771 39.245 38.460 0.022 0.000 1.147 59 Y HN 0.223 nan 8.280 nan 0.000 0.456 60 N N 2.809 121.241 118.700 -0.446 0.000 2.708 60 N HA -0.209 4.528 4.740 -0.005 0.000 0.249 60 N C 1.150 176.599 175.510 -0.102 0.000 1.097 60 N CA 1.189 54.068 53.050 -0.285 0.000 0.710 60 N CB -0.998 37.298 38.487 -0.319 0.000 1.032 60 N HN 1.010 nan 8.380 nan 0.000 0.551 61 G N -1.051 107.708 108.800 -0.068 0.000 2.509 61 G HA2 -0.114 3.844 3.960 -0.005 0.000 0.218 61 G HA3 -0.114 3.844 3.960 -0.005 0.000 0.218 61 G C 1.169 176.048 174.900 -0.034 0.000 1.124 61 G CA 1.013 46.093 45.100 -0.033 0.000 0.776 61 G HN 0.408 nan 8.290 nan 0.000 0.547 62 S N -0.132 115.527 115.700 -0.068 0.000 2.539 62 S HA 0.159 4.626 4.470 -0.005 0.000 0.221 62 S C 0.621 175.121 174.600 -0.167 0.000 0.987 62 S CA -0.251 57.888 58.200 -0.102 0.000 0.929 62 S CB 0.632 63.759 63.200 -0.121 0.000 0.832 62 S HN 0.208 nan 8.310 nan 0.000 0.492 63 T N 3.518 118.013 114.554 -0.098 0.000 2.794 63 T HA 0.351 4.698 4.350 -0.005 0.000 0.296 63 T C -0.217 174.513 174.700 0.049 0.000 0.949 63 T CA -0.212 61.834 62.100 -0.091 0.000 1.101 63 T CB 0.009 68.859 68.868 -0.030 0.000 0.905 63 T HN 0.049 nan 8.240 nan 0.000 0.516 64 F N 3.716 123.719 119.950 0.089 0.000 2.578 64 F HA 0.338 4.862 4.527 -0.005 0.000 0.376 64 F C 0.712 176.576 175.800 0.106 0.000 1.085 64 F CA -0.342 57.725 58.000 0.112 0.000 1.260 64 F CB -0.243 38.806 39.000 0.082 0.000 1.095 64 F HN 0.373 nan 8.300 nan 0.000 0.573 65 M N 2.651 122.442 119.600 0.319 0.000 2.744 65 M HA 0.433 4.910 4.480 -0.005 0.000 0.283 65 M C -1.155 175.111 176.300 -0.058 0.000 1.275 65 M CA -0.953 54.428 55.300 0.136 0.000 0.796 65 M CB 2.168 34.884 32.600 0.193 0.000 1.739 65 M HN 0.162 nan 8.290 nan 0.000 0.454 66 L N 3.164 124.301 121.223 -0.145 0.000 2.325 66 L HA 0.230 4.567 4.340 -0.005 0.000 0.284 66 L C -1.543 175.033 176.870 -0.490 0.000 1.089 66 L CA -1.271 53.439 54.840 -0.217 0.000 0.836 66 L CB 0.362 42.329 42.059 -0.154 0.000 1.184 66 L HN 0.402 nan 8.230 nan 0.000 0.444 67 P HA -0.048 nan 4.420 nan 0.000 0.231 67 P C 0.846 177.912 177.300 -0.390 0.000 1.168 67 P CA 0.970 63.592 63.100 -0.797 0.000 0.779 67 P CB 0.503 31.956 31.700 -0.411 0.000 0.844 68 A N 0.513 123.169 122.820 -0.272 0.000 5.695 68 A HA -0.264 4.053 4.320 -0.005 0.000 0.297 68 A C 1.757 179.240 177.584 -0.168 0.000 1.947 68 A CA 1.757 53.667 52.037 -0.212 0.000 0.717 68 A CB -2.395 16.464 19.000 -0.236 0.000 1.252 68 A HN 0.201 nan 8.150 nan 0.000 0.378 69 S N 0.428 116.035 115.700 -0.155 0.000 2.595 69 S HA 0.028 4.495 4.470 -0.005 0.000 0.235 69 S C 1.829 176.364 174.600 -0.107 0.000 0.974 69 S CA 1.753 59.878 58.200 -0.124 0.000 0.942 69 S CB -0.773 62.355 63.200 -0.120 0.000 0.766 69 S HN 1.587 nan 8.310 nan 0.000 0.536 70 T N -0.065 114.435 114.554 -0.089 0.000 2.977 70 T HA -0.152 4.195 4.350 -0.005 0.000 0.271 70 T C 1.614 176.205 174.700 -0.182 0.000 1.105 70 T CA 1.146 63.202 62.100 -0.073 0.000 1.116 70 T CB -0.372 68.545 68.868 0.081 0.000 0.878 70 T HN 0.365 nan 8.240 nan 0.000 0.509 71 Q N 1.465 121.167 119.800 -0.163 0.000 2.234 71 Q HA -0.091 4.247 4.340 -0.005 0.000 0.206 71 Q C 2.073 177.990 176.000 -0.138 0.000 0.980 71 Q CA 1.442 57.147 55.803 -0.163 0.000 0.869 71 Q CB -0.383 28.353 28.738 -0.004 0.000 0.912 71 Q HN 0.613 nan 8.270 nan 0.000 0.436 72 K N -0.843 119.490 120.400 -0.110 0.000 2.360 72 K HA -0.090 4.228 4.320 -0.005 0.000 0.201 72 K C 1.784 178.344 176.600 -0.067 0.000 1.046 72 K CA 1.012 57.264 56.287 -0.058 0.000 0.945 72 K CB 0.066 32.525 32.500 -0.069 0.000 0.750 72 K HN 0.087 nan 8.250 nan 0.000 0.464 73 V N 0.939 120.754 119.914 -0.165 0.000 2.392 73 V HA -0.253 3.864 4.120 -0.005 0.000 0.249 73 V C 1.858 177.975 176.094 0.038 0.000 1.059 73 V CA 1.712 63.942 62.300 -0.117 0.000 1.051 73 V CB -0.556 31.164 31.823 -0.171 0.000 0.658 73 V HN 0.170 nan 8.190 nan 0.000 0.455 74 F N 0.720 120.746 119.950 0.127 0.000 2.134 74 F HA -0.132 4.392 4.527 -0.005 0.000 0.299 74 F C 2.597 178.471 175.800 0.123 0.000 1.097 74 F CA 1.707 59.799 58.000 0.152 0.000 1.264 74 F CB -1.685 37.429 39.000 0.190 0.000 1.001 74 F HN 0.108 nan 8.300 nan 0.000 0.479 75 T N -0.131 114.599 114.554 0.293 0.000 2.857 75 T HA -0.068 4.279 4.350 -0.005 0.000 0.266 75 T C 2.322 177.108 174.700 0.143 0.000 1.048 75 T CA 1.134 63.368 62.100 0.222 0.000 1.139 75 T CB -0.594 68.394 68.868 0.200 0.000 0.874 75 T HN 0.248 nan 8.240 nan 0.000 0.455 76 A N 1.098 123.988 122.820 0.116 0.000 1.908 76 A HA -0.069 4.249 4.320 -0.005 0.000 0.218 76 A C 2.562 180.214 177.584 0.114 0.000 1.181 76 A CA 1.458 53.551 52.037 0.093 0.000 0.627 76 A CB -1.021 18.013 19.000 0.057 0.000 0.818 76 A HN 0.356 nan 8.150 nan 0.000 0.445 77 V N -0.322 119.685 119.914 0.155 0.000 2.307 77 V HA -0.188 3.929 4.120 -0.005 0.000 0.245 77 V C 3.046 179.197 176.094 0.095 0.000 1.045 77 V CA 1.837 64.238 62.300 0.168 0.000 1.024 77 V CB -1.200 30.757 31.823 0.223 0.000 0.651 77 V HN 0.609 nan 8.190 nan 0.000 0.449 78 A N -0.049 122.813 122.820 0.071 0.000 1.933 78 A HA -0.090 4.227 4.320 -0.005 0.000 0.218 78 A C 2.387 179.934 177.584 -0.062 0.000 1.175 78 A CA 2.033 54.052 52.037 -0.030 0.000 0.628 78 A CB -0.656 18.309 19.000 -0.058 0.000 0.814 78 A HN 0.557 nan 8.150 nan 0.000 0.444 79 A N -0.348 122.459 122.820 -0.023 0.000 1.873 79 A HA -0.097 4.220 4.320 -0.005 0.000 0.215 79 A C 2.116 179.672 177.584 -0.047 0.000 1.186 79 A CA 1.583 53.576 52.037 -0.073 0.000 0.616 79 A CB -0.367 18.612 19.000 -0.034 0.000 0.823 79 A HN 0.342 nan 8.150 nan 0.000 0.442 80 K N -0.210 120.202 120.400 0.020 0.000 2.044 80 K HA -0.126 4.191 4.320 -0.005 0.000 0.210 80 K C 1.918 178.536 176.600 0.030 0.000 1.049 80 K CA 1.484 57.799 56.287 0.046 0.000 0.927 80 K CB -0.596 31.954 32.500 0.084 0.000 0.713 80 K HN 0.554 nan 8.250 nan 0.000 0.443 81 L N -0.315 120.920 121.223 0.019 0.000 2.072 81 L HA -0.091 4.246 4.340 -0.005 0.000 0.205 81 L C 2.426 179.283 176.870 -0.022 0.000 1.079 81 L CA 1.171 56.018 54.840 0.011 0.000 0.752 81 L CB -0.312 41.748 42.059 0.001 0.000 0.906 81 L HN 0.097 nan 8.230 nan 0.000 0.436 82 A N -1.016 121.757 122.820 -0.078 0.000 2.063 82 A HA 0.167 4.484 4.320 -0.005 0.000 0.211 82 A C 2.051 179.589 177.584 -0.077 0.000 1.177 82 A CA 0.362 52.348 52.037 -0.085 0.000 0.759 82 A CB 0.001 18.891 19.000 -0.184 0.000 0.857 82 A HN 0.288 nan 8.150 nan 0.000 0.468 83 L N -1.502 119.645 121.223 -0.127 0.000 2.362 83 L HA 0.394 4.732 4.340 -0.005 0.000 0.204 83 L C 1.300 178.182 176.870 0.020 0.000 1.060 83 L CA 0.589 55.334 54.840 -0.159 0.000 0.827 83 L CB -0.565 41.167 42.059 -0.544 0.000 1.027 83 L HN 0.539 nan 8.230 nan 0.000 0.474 84 G N 0.426 109.244 108.800 0.029 0.000 2.730 84 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.686 84 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.686 84 G C -0.402 174.572 174.900 0.124 0.000 1.343 84 G CA -0.223 44.924 45.100 0.078 0.000 0.826 84 G HN 0.119 nan 8.290 nan 0.000 0.582 85 D N 0.134 120.600 120.400 0.110 0.000 2.312 85 D HA 0.019 4.656 4.640 -0.005 0.000 0.211 85 D C 2.397 178.763 176.300 0.110 0.000 0.964 85 D CA 1.104 55.173 54.000 0.115 0.000 0.877 85 D CB 0.207 41.068 40.800 0.102 0.000 0.924 85 D HN 0.387 nan 8.370 nan 0.000 0.515 86 Q N -0.663 119.200 119.800 0.105 0.000 2.403 86 Q HA 0.129 4.466 4.340 -0.005 0.000 0.203 86 Q C 0.006 176.049 176.000 0.071 0.000 0.932 86 Q CA -0.308 55.538 55.803 0.071 0.000 0.945 86 Q CB -0.154 28.613 28.738 0.049 0.000 1.045 86 Q HN 0.228 nan 8.270 nan 0.000 0.511 87 F N 1.815 121.755 119.950 -0.017 0.000 2.578 87 F HA 0.072 4.596 4.527 -0.005 0.000 0.376 87 F C -0.103 175.661 175.800 -0.061 0.000 1.085 87 F CA 0.381 58.347 58.000 -0.056 0.000 1.260 87 F CB 0.356 39.306 39.000 -0.084 0.000 1.095 87 F HN -0.052 nan 8.300 nan 0.000 0.573 88 Q N 5.080 124.248 119.800 -1.053 0.000 2.389 88 Q HA 0.357 4.694 4.340 -0.005 0.000 0.277 88 Q C -1.333 174.011 176.000 -1.094 0.000 1.082 88 Q CA -0.988 54.328 55.803 -0.812 0.000 0.810 88 Q CB 2.259 30.797 28.738 -0.332 0.000 1.374 88 Q HN 0.564 nan 8.270 nan 0.000 0.422 89 F N 1.421 121.045 119.950 -0.543 0.000 2.471 89 F HA 0.117 4.641 4.527 -0.005 0.000 0.353 89 F C 0.619 176.320 175.800 -0.166 0.000 1.113 89 F CA 0.329 58.172 58.000 -0.262 0.000 1.262 89 F CB 0.672 39.670 39.000 -0.004 0.000 1.146 89 F HN 0.328 nan 8.300 nan 0.000 0.578 90 E N 1.286 121.524 120.200 0.063 0.000 2.171 90 E HA 0.397 4.744 4.350 -0.005 0.000 0.271 90 E C -0.971 175.652 176.600 0.038 0.000 0.916 90 E CA -0.755 55.657 56.400 0.020 0.000 0.774 90 E CB 1.708 31.383 29.700 -0.043 0.000 1.128 90 E HN 0.432 nan 8.360 nan 0.000 0.403 91 T N 1.752 116.328 114.554 0.036 0.000 2.809 91 T HA 0.633 4.981 4.350 -0.005 0.000 0.284 91 T C -0.855 173.771 174.700 -0.123 0.000 0.992 91 T CA -0.587 61.460 62.100 -0.088 0.000 0.957 91 T CB 1.297 70.120 68.868 -0.076 0.000 0.942 91 T HN 0.530 nan 8.240 nan 0.000 0.439 92 A N 3.388 126.087 122.820 -0.202 0.000 2.515 92 A HA 0.918 5.235 4.320 -0.005 0.000 0.296 92 A C -1.418 176.064 177.584 -0.170 0.000 1.094 92 A CA -0.812 51.140 52.037 -0.141 0.000 0.718 92 A CB 1.270 20.215 19.000 -0.092 0.000 1.307 92 A HN 0.776 nan 8.150 nan 0.000 0.408 93 L N 1.158 122.309 121.223 -0.120 0.000 2.341 93 L HA 0.696 5.033 4.340 -0.005 0.000 0.278 93 L C -1.301 175.524 176.870 -0.076 0.000 1.005 93 L CA -0.544 54.228 54.840 -0.112 0.000 0.818 93 L CB 1.457 43.454 42.059 -0.104 0.000 1.259 93 L HN 0.606 nan 8.230 nan 0.000 0.418 94 L N 1.975 123.158 121.223 -0.066 0.000 2.415 94 L HA 0.753 5.090 4.340 -0.005 0.000 0.256 94 L C -0.341 176.510 176.870 -0.032 0.000 1.010 94 L CA -0.278 54.537 54.840 -0.042 0.000 0.826 94 L CB 2.190 44.229 42.059 -0.034 0.000 1.405 94 L HN 0.554 nan 8.230 nan 0.000 0.410 95 S N -0.846 114.842 115.700 -0.019 0.000 2.570 95 S HA 0.507 4.974 4.470 -0.005 0.000 0.270 95 S C -0.505 174.094 174.600 -0.002 0.000 1.149 95 S CA -0.583 57.611 58.200 -0.009 0.000 0.837 95 S CB 1.411 64.607 63.200 -0.007 0.000 1.124 95 S HN 0.657 nan 8.310 nan 0.000 0.465 96 N N 0.913 119.615 118.700 0.004 0.000 2.368 96 N HA 0.160 4.897 4.740 -0.005 0.000 0.178 96 N C 0.957 176.471 175.510 0.007 0.000 1.076 96 N CA 0.397 53.450 53.050 0.006 0.000 0.889 96 N CB -0.011 38.481 38.487 0.009 0.000 1.040 96 N HN 0.678 nan 8.380 nan 0.000 0.463 97 G N 1.321 110.127 108.800 0.009 0.000 2.716 97 G HA2 0.125 4.082 3.960 -0.005 0.000 0.251 97 G HA3 0.125 4.082 3.960 -0.005 0.000 0.251 97 G C 0.226 175.129 174.900 0.005 0.000 1.224 97 G CA -0.146 44.960 45.100 0.009 0.000 0.891 97 G HN -0.035 nan 8.290 nan 0.000 0.561 98 K N -0.625 119.778 120.400 0.004 0.000 2.139 98 K HA 0.403 4.720 4.320 -0.005 0.000 0.243 98 K C -0.281 176.320 176.600 0.002 0.000 0.983 98 K CA -0.707 55.581 56.287 0.002 0.000 0.890 98 K CB 2.220 34.721 32.500 0.002 0.000 1.090 98 K HN 0.323 nan 8.250 nan 0.000 0.445 99 I N 2.911 123.481 120.570 -0.000 0.000 2.325 99 I HA 0.058 4.225 4.170 -0.005 0.000 0.291 99 I C 0.316 176.433 176.117 0.000 0.000 1.019 99 I CA -0.153 61.147 61.300 0.000 0.000 1.302 99 I CB 0.552 38.550 38.000 -0.003 0.000 1.401 99 I HN 0.292 nan 8.210 nan 0.000 0.485 100 Q N 4.752 124.553 119.800 0.002 0.000 2.331 100 Q HA 0.416 4.753 4.340 -0.005 0.000 0.272 100 Q C -0.611 175.390 176.000 0.002 0.000 1.062 100 Q CA -1.040 54.764 55.803 0.001 0.000 0.806 100 Q CB 1.651 30.390 28.738 0.001 0.000 1.312 100 Q HN 0.599 nan 8.270 nan 0.000 0.431 101 N N 1.052 119.752 118.700 0.001 0.000 2.714 101 N HA -0.233 4.504 4.740 -0.005 0.000 0.252 101 N C 0.644 176.155 175.510 0.001 0.000 1.014 101 N CA 1.533 54.584 53.050 0.001 0.000 0.735 101 N CB -1.120 37.368 38.487 0.001 0.000 0.924 101 N HN 1.177 nan 8.380 nan 0.000 0.540 102 G N -2.022 106.778 108.800 0.001 0.000 2.179 102 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.260 102 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.260 102 G C -0.267 174.635 174.900 0.005 0.000 0.977 102 G CA 0.220 45.321 45.100 0.002 0.000 0.641 102 G HN 0.491 nan 8.290 nan 0.000 0.533 103 N N -0.114 118.589 118.700 0.006 0.000 2.372 103 N HA 0.561 5.298 4.740 -0.005 0.000 0.291 103 N C -0.539 174.978 175.510 0.011 0.000 1.024 103 N CA -0.655 52.401 53.050 0.011 0.000 0.873 103 N CB 1.800 40.293 38.487 0.010 0.000 1.206 103 N HN 0.214 nan 8.380 nan 0.000 0.486 104 L N 1.805 123.039 121.223 0.018 0.000 2.283 104 L HA 0.235 4.573 4.340 -0.005 0.000 0.287 104 L C 0.123 177.007 176.870 0.024 0.000 1.073 104 L CA -0.106 54.745 54.840 0.017 0.000 0.822 104 L CB 0.099 42.170 42.059 0.019 0.000 1.186 104 L HN 0.417 nan 8.230 nan 0.000 0.436 105 D N 4.115 124.525 120.400 0.017 0.000 2.845 105 D HA 0.527 5.164 4.640 -0.005 0.000 0.235 105 D C 0.252 176.564 176.300 0.020 0.000 1.158 105 D CA 0.837 54.847 54.000 0.017 0.000 0.990 105 D CB -0.187 40.620 40.800 0.010 0.000 1.094 105 D HN 0.767 nan 8.370 nan 0.000 0.486 106 G N 0.525 109.343 108.800 0.030 0.000 2.360 106 G HA2 0.021 3.978 3.960 -0.005 0.000 0.276 106 G HA3 0.021 3.978 3.960 -0.005 0.000 0.276 106 G C -1.083 173.848 174.900 0.051 0.000 1.256 106 G CA -0.947 44.173 45.100 0.033 0.000 0.890 106 G HN 0.141 nan 8.290 nan 0.000 0.486 107 N N 0.036 118.764 118.700 0.047 0.000 2.530 107 N HA 0.485 5.222 4.740 -0.005 0.000 0.277 107 N C -0.611 174.918 175.510 0.032 0.000 1.168 107 N CA -0.362 52.724 53.050 0.060 0.000 0.979 107 N CB 1.924 40.443 38.487 0.053 0.000 1.141 107 N HN 0.509 nan 8.380 nan 0.000 0.459 108 L N 2.572 123.808 121.223 0.020 0.000 2.260 108 L HA 0.473 4.810 4.340 -0.005 0.000 0.289 108 L C -0.683 176.163 176.870 -0.041 0.000 1.057 108 L CA -0.124 54.696 54.840 -0.034 0.000 0.811 108 L CB 0.044 42.051 42.059 -0.087 0.000 1.184 108 L HN 0.418 nan 8.230 nan 0.000 0.429 109 I N 5.922 126.467 120.570 -0.041 0.000 2.331 109 I HA 0.349 4.516 4.170 -0.005 0.000 0.292 109 I C -0.637 175.429 176.117 -0.084 0.000 0.998 109 I CA -0.739 60.537 61.300 -0.041 0.000 1.267 109 I CB 1.570 39.555 38.000 -0.026 0.000 1.386 109 I HN 0.266 nan 8.210 nan 0.000 0.476 110 V N 5.128 124.983 119.914 -0.098 0.000 2.357 110 V HA 0.247 4.364 4.120 -0.005 0.000 0.284 110 V C 0.126 176.079 176.094 -0.235 0.000 1.018 110 V CA -0.480 61.691 62.300 -0.216 0.000 0.841 110 V CB 1.497 33.179 31.823 -0.235 0.000 0.991 110 V HN 0.776 nan 8.190 nan 0.000 0.437 111 S N 5.609 121.134 115.700 -0.291 0.000 2.422 111 S HA 0.713 5.180 4.470 -0.005 0.000 0.298 111 S C -0.959 173.453 174.600 -0.315 0.000 1.118 111 S CA -0.323 57.760 58.200 -0.195 0.000 1.083 111 S CB -0.002 63.124 63.200 -0.123 0.000 0.971 111 S HN 0.390 nan 8.310 nan 0.000 0.478 112 F N 2.484 122.392 119.950 -0.069 0.000 2.469 112 F HA 0.405 4.930 4.527 -0.004 0.000 0.332 112 F C 1.447 177.149 175.800 -0.163 0.000 1.103 112 F CA -0.689 57.261 58.000 -0.084 0.000 0.979 112 F CB 2.345 41.306 39.000 -0.067 0.000 1.137 112 F HN 0.644 nan 8.300 nan 0.000 0.463 113 T N -1.816 112.755 114.554 0.028 0.000 3.200 113 T HA 0.454 4.801 4.350 -0.005 0.000 0.284 113 T C 0.951 175.525 174.700 -0.210 0.000 1.009 113 T CA 0.150 62.148 62.100 -0.170 0.000 0.907 113 T CB 0.169 69.003 68.868 -0.057 0.000 1.120 113 T HN 1.126 nan 8.240 nan 0.000 0.534 114 G N 1.323 110.014 108.800 -0.182 0.000 2.184 114 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.206 114 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.206 114 G C -0.224 174.392 174.900 -0.474 0.000 0.995 114 G CA -0.229 44.773 45.100 -0.164 0.000 0.651 114 G HN 0.654 nan 8.290 nan 0.000 0.511 115 D N 1.670 121.780 120.400 -0.483 0.000 2.554 115 D HA 0.142 4.780 4.640 -0.005 0.000 0.251 115 D C -0.602 175.480 176.300 -0.363 0.000 1.213 115 D CA -0.350 53.272 54.000 -0.629 0.000 0.900 115 D CB 1.112 41.869 40.800 -0.072 0.000 1.135 115 D HN 0.289 nan 8.370 nan 0.000 0.522 116 P HA 0.118 nan 4.420 nan 0.000 0.261 116 P C -0.162 177.116 177.300 -0.036 0.000 1.352 116 P CA 0.123 63.139 63.100 -0.141 0.000 0.891 116 P CB 0.551 32.191 31.700 -0.099 0.000 1.383 117 D N -0.443 119.947 120.400 -0.017 0.000 2.785 117 D HA 0.118 4.755 4.640 -0.005 0.000 0.324 117 D C -0.737 175.606 176.300 0.071 0.000 1.523 117 D CA -0.409 53.620 54.000 0.048 0.000 0.789 117 D CB -0.243 40.604 40.800 0.077 0.000 1.171 117 D HN -0.089 nan 8.370 nan 0.000 0.447 118 L N 1.891 123.146 121.223 0.053 0.000 2.276 118 L HA 0.539 4.876 4.340 -0.005 0.000 0.286 118 L C 0.230 177.127 176.870 0.046 0.000 1.061 118 L CA 0.043 54.906 54.840 0.039 0.000 0.807 118 L CB 0.970 43.053 42.059 0.040 0.000 1.177 118 L HN 0.152 nan 8.230 nan 0.000 0.429 119 T N 1.495 116.064 114.554 0.025 0.000 2.944 119 T HA 0.397 4.744 4.350 -0.005 0.000 0.284 119 T C 1.163 175.887 174.700 0.040 0.000 1.010 119 T CA -0.318 61.812 62.100 0.050 0.000 1.025 119 T CB 1.100 69.998 68.868 0.050 0.000 1.079 119 T HN 0.777 nan 8.240 nan 0.000 0.516 120 R N 0.527 121.063 120.500 0.061 0.000 2.148 120 R HA 0.082 4.419 4.340 -0.005 0.000 0.227 120 R C 2.200 178.530 176.300 0.050 0.000 1.103 120 R CA 1.281 57.412 56.100 0.051 0.000 0.983 120 R CB -1.207 29.117 30.300 0.039 0.000 0.874 120 R HN 0.717 nan 8.270 nan 0.000 0.451 121 G N 1.249 110.066 108.800 0.028 0.000 2.422 121 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 121 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 121 G C 1.333 176.280 174.900 0.078 0.000 1.146 121 G CA 0.503 45.625 45.100 0.036 0.000 0.769 121 G HN 0.399 nan 8.290 nan 0.000 0.547 122 Q N -0.748 119.066 119.800 0.022 0.000 2.079 122 Q HA 0.001 4.338 4.340 -0.005 0.000 0.200 122 Q C 2.455 178.391 176.000 -0.107 0.000 0.974 122 Q CA 0.920 56.695 55.803 -0.048 0.000 0.840 122 Q CB -0.227 28.407 28.738 -0.172 0.000 0.898 122 Q HN 0.419 nan 8.270 nan 0.000 0.430 123 L N -0.319 120.858 121.223 -0.076 0.000 2.093 123 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 123 L C 2.078 178.950 176.870 0.003 0.000 1.085 123 L CA 1.691 56.498 54.840 -0.055 0.000 0.755 123 L CB -0.655 41.414 42.059 0.018 0.000 0.904 123 L HN 0.188 nan 8.230 nan 0.000 0.435 124 Y N -0.326 119.940 120.300 -0.056 0.000 2.181 124 Y HA -0.257 4.290 4.550 -0.005 0.000 0.288 124 Y C 2.595 178.475 175.900 -0.034 0.000 1.146 124 Y CA 2.067 60.141 58.100 -0.043 0.000 1.164 124 Y CB -0.273 38.166 38.460 -0.035 0.000 0.982 124 Y HN 0.241 nan 8.280 nan 0.000 0.515 125 S N 0.126 115.908 115.700 0.137 0.000 2.402 125 S HA -0.143 4.324 4.470 -0.005 0.000 0.229 125 S C 1.842 176.430 174.600 -0.019 0.000 1.021 125 S CA 1.116 59.355 58.200 0.065 0.000 0.974 125 S CB -0.563 62.703 63.200 0.111 0.000 0.800 125 S HN 0.475 nan 8.310 nan 0.000 0.484 126 L N 1.945 123.151 121.223 -0.028 0.000 2.017 126 L HA 0.019 4.356 4.340 -0.005 0.000 0.208 126 L C 1.904 178.711 176.870 -0.105 0.000 1.073 126 L CA 1.669 56.481 54.840 -0.045 0.000 0.745 126 L CB -0.609 41.417 42.059 -0.055 0.000 0.894 126 L HN 0.249 nan 8.230 nan 0.000 0.432 127 L N -0.294 120.832 121.223 -0.161 0.000 2.083 127 L HA -0.180 4.157 4.340 -0.005 0.000 0.209 127 L C 2.722 179.458 176.870 -0.223 0.000 1.083 127 L CA 1.076 55.796 54.840 -0.200 0.000 0.752 127 L CB -1.030 40.883 42.059 -0.242 0.000 0.899 127 L HN 0.414 nan 8.230 nan 0.000 0.433 128 A N -0.075 122.575 122.820 -0.284 0.000 1.986 128 A HA -0.284 4.033 4.320 -0.005 0.000 0.220 128 A C 2.169 179.683 177.584 -0.117 0.000 1.171 128 A CA 1.989 53.892 52.037 -0.223 0.000 0.640 128 A CB -0.472 18.416 19.000 -0.187 0.000 0.811 128 A HN 0.372 nan 8.150 nan 0.000 0.451 129 E N 0.055 120.200 120.200 -0.091 0.000 2.209 129 E HA -0.138 4.209 4.350 -0.005 0.000 0.196 129 E C 1.780 178.344 176.600 -0.060 0.000 0.993 129 E CA 0.920 57.284 56.400 -0.059 0.000 0.819 129 E CB -0.405 29.266 29.700 -0.049 0.000 0.745 129 E HN 0.678 nan 8.360 nan 0.000 0.477 130 L N 0.200 121.376 121.223 -0.077 0.000 2.042 130 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 130 L C 2.549 179.388 176.870 -0.052 0.000 1.076 130 L CA 1.710 56.512 54.840 -0.064 0.000 0.749 130 L CB -0.467 41.545 42.059 -0.077 0.000 0.893 130 L HN 0.127 nan 8.230 nan 0.000 0.432 131 K N 0.652 121.015 120.400 -0.061 0.000 2.366 131 K HA -0.114 4.204 4.320 -0.005 0.000 0.198 131 K C 1.816 178.397 176.600 -0.032 0.000 1.044 131 K CA 0.875 57.134 56.287 -0.046 0.000 0.973 131 K CB 0.196 32.661 32.500 -0.058 0.000 0.767 131 K HN 0.245 nan 8.250 nan 0.000 0.475 132 K N 0.192 120.572 120.400 -0.033 0.000 2.365 132 K HA -0.013 4.304 4.320 -0.005 0.000 0.197 132 K C 1.173 177.761 176.600 -0.020 0.000 1.042 132 K CA 0.540 56.814 56.287 -0.022 0.000 0.987 132 K CB 0.316 32.804 32.500 -0.020 0.000 0.779 132 K HN 0.250 nan 8.250 nan 0.000 0.484 133 Q N -0.156 119.630 119.800 -0.024 0.000 2.280 133 Q HA 0.092 4.430 4.340 -0.005 0.000 0.202 133 Q C 0.516 176.507 176.000 -0.015 0.000 0.903 133 Q CA 0.226 56.018 55.803 -0.019 0.000 0.948 133 Q CB 0.829 29.554 28.738 -0.021 0.000 1.058 133 Q HN 0.478 nan 8.270 nan 0.000 0.493 134 G N 1.278 110.069 108.800 -0.015 0.000 2.179 134 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.260 134 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.260 134 G C 0.182 175.076 174.900 -0.010 0.000 0.977 134 G CA -0.248 44.845 45.100 -0.011 0.000 0.641 134 G HN 0.364 nan 8.290 nan 0.000 0.533 135 I N 0.825 121.387 120.570 -0.014 0.000 2.471 135 I HA 0.346 4.513 4.170 -0.005 0.000 0.286 135 I C 1.150 177.262 176.117 -0.008 0.000 1.079 135 I CA 0.347 61.642 61.300 -0.010 0.000 1.398 135 I CB 1.244 39.236 38.000 -0.014 0.000 1.403 135 I HN 0.223 nan 8.210 nan 0.000 0.530 136 K N 4.943 125.344 120.400 0.001 0.000 2.477 136 K HA 0.333 4.650 4.320 -0.005 0.000 0.208 136 K C -0.101 176.510 176.600 0.017 0.000 1.117 136 K CA -0.319 55.970 56.287 0.005 0.000 1.039 136 K CB 0.439 32.941 32.500 0.003 0.000 0.937 136 K HN 0.367 nan 8.250 nan 0.000 0.570 137 K N 0.920 121.335 120.400 0.024 0.000 2.523 137 K HA 0.470 4.787 4.320 -0.005 0.000 0.257 137 K C -1.482 175.152 176.600 0.057 0.000 0.932 137 K CA -0.719 55.593 56.287 0.042 0.000 0.812 137 K CB 1.507 34.024 32.500 0.028 0.000 1.326 137 K HN 0.095 nan 8.250 nan 0.000 0.433 138 I N 3.777 124.411 120.570 0.107 0.000 2.362 138 I HA 0.207 4.374 4.170 -0.005 0.000 0.289 138 I C 0.563 176.755 176.117 0.125 0.000 0.994 138 I CA -0.789 60.594 61.300 0.137 0.000 1.158 138 I CB 1.634 39.780 38.000 0.243 0.000 1.315 138 I HN 0.608 nan 8.210 nan 0.000 0.451 139 N N 3.786 122.530 118.700 0.074 0.000 2.415 139 N HA 0.058 4.796 4.740 -0.005 0.000 0.176 139 N C 0.777 176.303 175.510 0.027 0.000 1.042 139 N CA 0.309 53.377 53.050 0.031 0.000 0.902 139 N CB 0.526 39.025 38.487 0.020 0.000 0.986 139 N HN 0.792 nan 8.380 nan 0.000 0.447 140 G N -0.242 108.607 108.800 0.081 0.000 3.194 140 G HA2 0.237 4.194 3.960 -0.005 0.000 0.160 140 G HA3 0.237 4.194 3.960 -0.005 0.000 0.160 140 G C -0.604 174.400 174.900 0.174 0.000 1.267 140 G CA -0.239 44.910 45.100 0.081 0.000 0.962 140 G HN -0.057 nan 8.290 nan 0.000 0.612 141 D N -0.476 120.048 120.400 0.207 0.000 2.326 141 D HA 0.447 5.084 4.640 -0.005 0.000 0.251 141 D C -0.716 175.780 176.300 0.327 0.000 1.023 141 D CA -0.320 53.868 54.000 0.315 0.000 0.966 141 D CB 2.359 43.255 40.800 0.160 0.000 1.156 141 D HN 0.151 nan 8.370 nan 0.000 0.494 142 L N 1.089 122.481 121.223 0.282 0.000 2.272 142 L HA 0.361 4.698 4.340 -0.005 0.000 0.289 142 L C -1.195 175.704 176.870 0.049 0.000 1.032 142 L CA -0.456 54.382 54.840 -0.003 0.000 0.810 142 L CB 1.238 43.156 42.059 -0.235 0.000 1.205 142 L HN 0.059 nan 8.230 nan 0.000 0.422 143 V N 6.740 126.669 119.914 0.026 0.000 2.407 143 V HA 0.392 4.509 4.120 -0.005 0.000 0.291 143 V C 0.008 176.127 176.094 0.040 0.000 1.018 143 V CA -0.643 61.683 62.300 0.042 0.000 0.842 143 V CB 1.501 33.347 31.823 0.038 0.000 0.996 143 V HN 0.601 nan 8.190 nan 0.000 0.426 144 L N 3.993 125.259 121.223 0.072 0.000 2.305 144 L HA 0.516 4.853 4.340 -0.005 0.000 0.281 144 L C -0.209 176.721 176.870 0.099 0.000 1.085 144 L CA -0.181 54.731 54.840 0.119 0.000 0.813 144 L CB 1.234 43.392 42.059 0.165 0.000 1.157 144 L HN 0.584 nan 8.230 nan 0.000 0.436 145 D N 2.140 122.597 120.400 0.095 0.000 2.441 145 D HA 0.166 4.804 4.640 -0.005 0.000 0.231 145 D C 0.483 176.836 176.300 0.088 0.000 1.073 145 D CA -0.335 53.704 54.000 0.066 0.000 0.850 145 D CB 1.383 42.198 40.800 0.026 0.000 1.062 145 D HN 0.592 nan 8.370 nan 0.000 0.524 146 T N -0.327 114.275 114.554 0.081 0.000 3.266 146 T HA 0.074 4.421 4.350 -0.005 0.000 0.278 146 T C 1.412 176.125 174.700 0.021 0.000 1.010 146 T CA 0.057 62.189 62.100 0.054 0.000 0.909 146 T CB -0.259 68.653 68.868 0.073 0.000 1.122 146 T HN 0.172 nan 8.240 nan 0.000 0.536 147 S N 1.333 117.047 115.700 0.024 0.000 2.474 147 S HA -0.116 4.352 4.470 -0.005 0.000 0.235 147 S C 2.060 176.695 174.600 0.057 0.000 0.997 147 S CA 0.773 59.008 58.200 0.058 0.000 0.949 147 S CB -0.997 62.247 63.200 0.073 0.000 0.766 147 S HN 0.695 nan 8.310 nan 0.000 0.517 148 V N -2.674 117.169 119.914 -0.119 0.000 2.759 148 V HA 0.218 4.335 4.120 -0.005 0.000 0.256 148 V C 0.507 176.683 176.094 0.137 0.000 1.080 148 V CA 0.443 62.556 62.300 -0.312 0.000 1.101 148 V CB -1.201 30.043 31.823 -0.965 0.000 0.698 148 V HN 0.340 nan 8.190 nan 0.000 0.477 149 F N 1.322 121.278 119.950 0.011 0.000 2.492 149 F HA 0.824 5.348 4.527 -0.004 0.000 0.327 149 F C 0.399 176.243 175.800 0.073 0.000 1.079 149 F CA -1.152 56.884 58.000 0.060 0.000 0.967 149 F CB 1.780 40.815 39.000 0.059 0.000 1.169 149 F HN 0.276 nan 8.300 nan 0.000 0.472 150 S N 0.064 115.912 115.700 0.246 0.000 2.651 150 S HA 0.767 5.234 4.470 -0.005 0.000 0.279 150 S C -0.210 174.439 174.600 0.083 0.000 1.148 150 S CA -0.123 58.161 58.200 0.141 0.000 0.837 150 S CB 1.744 65.010 63.200 0.110 0.000 1.138 150 S HN 1.076 nan 8.310 nan 0.000 0.478 151 S N 0.139 115.843 115.700 0.006 0.000 3.387 151 S HA -0.186 4.281 4.470 -0.005 0.000 0.633 151 S C -0.255 174.293 174.600 -0.087 0.000 2.641 151 S CA 0.252 58.382 58.200 -0.117 0.000 2.931 151 S CB -2.134 61.019 63.200 -0.078 0.000 0.327 151 S HN 1.016 nan 8.310 nan 0.000 1.716 152 H N 1.391 120.483 119.070 0.035 0.000 2.679 152 H HA 0.171 4.724 4.556 -0.006 0.000 0.369 152 H C 0.514 175.883 175.328 0.069 0.000 1.178 152 H CA 0.321 56.366 56.048 -0.006 0.000 1.419 152 H CB 0.111 29.794 29.762 -0.131 0.000 1.458 152 H HN 0.564 nan 8.280 nan 0.000 0.605 153 D N 1.526 122.041 120.400 0.193 0.000 2.325 153 D HA 0.059 4.697 4.640 -0.005 0.000 0.234 153 D C 0.358 176.694 176.300 0.060 0.000 1.122 153 D CA 0.366 54.505 54.000 0.232 0.000 0.850 153 D CB 0.591 41.515 40.800 0.208 0.000 0.921 153 D HN 0.317 nan 8.370 nan 0.000 0.513 154 R N -0.146 120.123 120.500 -0.386 0.000 2.686 154 R HA 0.539 4.876 4.340 -0.005 0.000 0.286 154 R C 0.359 175.414 176.300 -2.077 0.000 0.969 154 R CA -0.850 54.523 56.100 -1.212 0.000 0.898 154 R CB 1.926 31.822 30.300 -0.674 0.000 1.183 154 R HN -0.118 nan 8.270 nan 0.000 0.456 155 G N 2.109 108.871 108.800 -3.397 0.000 2.527 155 G HA2 0.278 4.236 3.960 -0.005 0.000 0.248 155 G HA3 0.278 4.236 3.960 -0.005 0.000 0.248 155 G C 0.129 174.178 174.900 -1.418 0.000 1.231 155 G CA -0.654 43.012 45.100 -2.389 0.000 0.838 155 G HN 0.331 nan 8.290 nan 0.000 0.570 156 L N 1.189 121.989 121.223 -0.706 0.000 2.426 156 L HA 0.387 4.725 4.340 -0.005 0.000 0.271 156 L C 1.551 178.248 176.870 -0.288 0.000 1.169 156 L CA 0.950 55.580 54.840 -0.350 0.000 0.836 156 L CB 0.999 43.004 42.059 -0.089 0.000 1.112 156 L HN 0.981 nan 8.230 nan 0.000 0.465 157 G N 1.129 109.712 108.800 -0.362 0.000 2.175 157 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.244 157 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.244 157 G C -0.250 174.560 174.900 -0.149 0.000 0.982 157 G CA -0.617 44.063 45.100 -0.701 0.000 0.641 157 G HN 0.466 nan 8.290 nan 0.000 0.527 158 W N 0.472 121.604 121.300 -0.280 0.000 2.150 158 W HA 0.678 5.335 4.660 -0.004 0.000 0.341 158 W C 0.965 177.399 176.519 -0.141 0.000 1.276 158 W CA -1.301 55.927 57.345 -0.195 0.000 1.238 158 W CB 0.061 29.411 29.460 -0.183 0.000 1.128 158 W HN 0.090 nan 8.180 nan 0.000 0.581 159 I N 4.518 125.136 120.570 0.080 0.000 2.428 159 I HA 0.007 4.174 4.170 -0.005 0.000 0.289 159 I C 1.486 177.587 176.117 -0.027 0.000 1.019 159 I CA -0.557 60.745 61.300 0.002 0.000 1.351 159 I CB 1.024 38.970 38.000 -0.090 0.000 1.412 159 I HN 0.640 nan 8.210 nan 0.000 0.513 160 W N 6.680 127.971 121.300 -0.016 0.000 2.418 160 W HA -0.129 4.530 4.660 -0.001 0.000 0.292 160 W C 1.325 177.823 176.519 -0.036 0.000 1.213 160 W CA 1.078 58.405 57.345 -0.029 0.000 1.283 160 W CB -0.852 28.581 29.460 -0.045 0.000 1.119 160 W HN 0.662 nan 8.180 nan 0.000 0.542 161 N N 0.837 118.643 118.700 -1.490 0.000 2.494 161 N HA -0.140 4.597 4.740 -0.005 0.000 0.182 161 N C 0.533 175.669 175.510 -0.623 0.000 1.076 161 N CA 0.900 53.049 53.050 -1.502 0.000 0.908 161 N CB -0.794 36.693 38.487 -1.665 0.000 0.967 161 N HN 0.065 nan 8.380 nan 0.000 0.449 162 D N 0.801 120.951 120.400 -0.418 0.000 2.349 162 D HA 0.118 4.755 4.640 -0.005 0.000 0.215 162 D C 1.808 177.895 176.300 -0.355 0.000 1.016 162 D CA 0.009 53.819 54.000 -0.316 0.000 0.870 162 D CB 0.193 40.893 40.800 -0.167 0.000 0.917 162 D HN 0.287 nan 8.370 nan 0.000 0.524 163 L N 0.658 121.750 121.223 -0.219 0.000 2.456 163 L HA -0.067 4.270 4.340 -0.005 0.000 0.224 163 L C 1.967 178.756 176.870 -0.135 0.000 1.148 163 L CA 1.034 55.800 54.840 -0.124 0.000 0.825 163 L CB -0.387 41.676 42.059 0.006 0.000 0.937 163 L HN 0.066 nan 8.230 nan 0.000 0.450 164 T N -4.169 110.291 114.554 -0.155 0.000 3.107 164 T HA 0.167 4.514 4.350 -0.005 0.000 0.249 164 T C 0.518 175.163 174.700 -0.091 0.000 1.096 164 T CA -0.175 61.872 62.100 -0.088 0.000 1.012 164 T CB 0.053 68.875 68.868 -0.077 0.000 0.977 164 T HN -0.035 nan 8.240 nan 0.000 0.527 165 M N 1.158 120.574 119.600 -0.307 0.000 2.277 165 M HA 0.401 4.878 4.480 -0.005 0.000 0.350 165 M C 1.503 177.503 176.300 -0.500 0.000 1.180 165 M CA -0.843 54.189 55.300 -0.447 0.000 1.103 165 M CB 1.192 33.265 32.600 -0.877 0.000 1.577 165 M HN 0.294 nan 8.290 nan 0.000 0.459 166 c N 5.083 123.479 118.600 -0.340 0.000 2.413 166 c HA -0.167 4.400 4.570 -0.005 0.000 0.277 166 c C 2.465 176.446 174.090 -0.183 0.000 1.265 166 c CA 1.435 57.625 56.329 -0.232 0.000 1.752 166 c CB -1.369 41.030 42.510 -0.185 0.000 1.998 166 c HN 0.920 nan 8.230 nan 0.000 0.489 167 F N 1.290 121.168 119.950 -0.120 0.000 2.408 167 F HA 0.127 4.651 4.527 -0.005 0.000 0.300 167 F C 1.512 177.213 175.800 -0.166 0.000 1.090 167 F CA 1.348 59.267 58.000 -0.134 0.000 1.427 167 F CB -1.072 37.840 39.000 -0.147 0.000 1.070 167 F HN 0.181 nan 8.300 nan 0.000 0.549 168 N N 0.340 118.727 118.700 -0.521 0.000 2.328 168 N HA 0.121 4.858 4.740 -0.005 0.000 0.247 168 N C -0.585 174.808 175.510 -0.195 0.000 1.165 168 N CA -0.050 52.760 53.050 -0.400 0.000 0.873 168 N CB -0.028 38.087 38.487 -0.620 0.000 1.125 168 N HN 0.090 nan 8.380 nan 0.000 0.513 169 S N 1.957 117.583 115.700 -0.123 0.000 2.563 169 S HA 0.150 4.618 4.470 -0.005 0.000 0.284 169 S C -2.385 172.261 174.600 0.076 0.000 1.331 169 S CA -0.488 57.693 58.200 -0.033 0.000 1.047 169 S CB 0.582 63.764 63.200 -0.030 0.000 0.859 169 S HN 0.287 nan 8.310 nan 0.000 0.514 170 P HA 0.210 nan 4.420 nan 0.000 0.276 170 P C -2.601 174.828 177.300 0.215 0.000 1.235 170 P CA -1.796 61.432 63.100 0.212 0.000 0.772 170 P CB -0.043 31.751 31.700 0.157 0.000 0.871 171 P HA 0.196 nan 4.420 nan 0.000 0.219 171 P C -0.204 177.275 177.300 0.298 0.000 1.832 171 P CA -0.075 63.184 63.100 0.264 0.000 1.014 171 P CB -0.176 31.701 31.700 0.294 0.000 1.939 172 A N 1.822 124.802 122.820 0.267 0.000 2.246 172 A HA 0.592 4.909 4.320 -0.005 0.000 0.291 172 A C 1.759 179.540 177.584 0.327 0.000 1.103 172 A CA 0.088 52.312 52.037 0.311 0.000 0.844 172 A CB 0.195 19.295 19.000 0.167 0.000 1.136 172 A HN 0.284 nan 8.150 nan 0.000 0.500 173 A N 0.093 123.072 122.820 0.265 0.000 1.883 173 A HA 0.285 4.603 4.320 -0.005 0.000 0.217 173 A C 1.448 178.997 177.584 -0.059 0.000 1.186 173 A CA 1.815 53.818 52.037 -0.056 0.000 0.624 173 A CB -0.912 18.027 19.000 -0.103 0.000 0.822 173 A HN 1.921 nan 8.150 nan 0.000 0.444 174 A N 0.251 122.963 122.820 -0.180 0.000 2.269 174 A HA 0.539 4.856 4.320 -0.005 0.000 0.302 174 A C -0.216 177.228 177.584 -0.233 0.000 1.266 174 A CA -0.425 51.272 52.037 -0.567 0.000 0.894 174 A CB -0.066 18.389 19.000 -0.909 0.000 1.147 174 A HN 0.354 nan 8.150 nan 0.000 0.537 175 N N 2.753 121.371 118.700 -0.137 0.000 2.533 175 N HA 0.480 5.217 4.740 -0.005 0.000 0.289 175 N C -1.774 173.771 175.510 0.059 0.000 1.103 175 N CA -0.279 52.772 53.050 0.002 0.000 0.877 175 N CB 0.945 39.444 38.487 0.020 0.000 1.419 175 N HN 0.496 nan 8.380 nan 0.000 0.517 176 I N 2.001 122.652 120.570 0.135 0.000 2.466 176 I HA 0.238 4.405 4.170 -0.005 0.000 0.289 176 I C -0.312 175.951 176.117 0.243 0.000 1.026 176 I CA -0.579 60.831 61.300 0.184 0.000 1.078 176 I CB 1.575 39.686 38.000 0.186 0.000 1.249 176 I HN 0.395 nan 8.210 nan 0.000 0.429 177 D N 5.576 126.084 120.400 0.180 0.000 2.689 177 D HA -0.221 4.416 4.640 -0.005 0.000 0.237 177 D C 0.152 176.538 176.300 0.144 0.000 1.148 177 D CA 0.874 54.982 54.000 0.180 0.000 0.656 177 D CB -0.945 40.016 40.800 0.269 0.000 1.050 177 D HN 0.815 nan 8.370 nan 0.000 0.426 178 N N -0.713 118.048 118.700 0.102 0.000 2.800 178 N HA -0.245 4.493 4.740 -0.005 0.000 0.250 178 N C -0.241 175.297 175.510 0.048 0.000 1.078 178 N CA 1.095 54.182 53.050 0.063 0.000 0.804 178 N CB -1.266 37.248 38.487 0.046 0.000 1.135 178 N HN 0.439 nan 8.380 nan 0.000 0.565 179 N N -1.132 117.613 118.700 0.074 0.000 2.727 179 N HA -0.203 4.535 4.740 -0.005 0.000 0.249 179 N C -0.232 175.243 175.510 -0.057 0.000 1.048 179 N CA 1.479 54.531 53.050 0.004 0.000 0.714 179 N CB -1.646 36.843 38.487 0.004 0.000 0.959 179 N HN 0.775 nan 8.380 nan 0.000 0.544 180 c N 0.525 119.108 118.600 -0.028 0.000 2.698 180 c HA 0.893 5.460 4.570 -0.005 0.000 0.309 180 c C -0.483 173.523 174.090 -0.140 0.000 1.186 180 c CA -0.952 55.298 56.329 -0.132 0.000 1.474 180 c CB 0.709 43.155 42.510 -0.107 0.000 2.020 180 c HN 0.307 nan 8.230 nan 0.000 0.474 181 F N 2.666 122.382 119.950 -0.390 0.000 2.650 181 F HA 0.792 5.316 4.527 -0.005 0.000 0.320 181 F C -1.545 173.945 175.800 -0.516 0.000 1.091 181 F CA -1.328 56.172 58.000 -0.833 0.000 0.962 181 F CB 1.064 39.144 39.000 -1.533 0.000 1.363 181 F HN 0.709 nan 8.300 nan 0.000 0.482 182 Y N 1.216 121.233 120.300 -0.472 0.000 2.393 182 Y HA 0.811 5.358 4.550 -0.005 0.000 0.341 182 Y C -0.959 174.940 175.900 -0.002 0.000 0.988 182 Y CA -0.999 56.962 58.100 -0.231 0.000 1.078 182 Y CB 1.555 39.995 38.460 -0.033 0.000 1.203 182 Y HN 1.078 nan 8.280 nan 0.000 0.453 183 A N 4.473 126.810 122.820 -0.804 0.000 2.479 183 A HA 0.723 5.040 4.320 -0.005 0.000 0.296 183 A C -1.556 175.551 177.584 -0.796 0.000 1.121 183 A CA -0.870 50.884 52.037 -0.472 0.000 0.743 183 A CB 1.751 20.640 19.000 -0.185 0.000 1.323 183 A HN 0.762 nan 8.150 nan 0.000 0.415 184 E N 0.374 120.372 120.200 -0.336 0.000 2.248 184 E HA 0.581 4.928 4.350 -0.005 0.000 0.267 184 E C -1.609 174.960 176.600 -0.051 0.000 0.877 184 E CA -0.441 55.838 56.400 -0.202 0.000 0.759 184 E CB 1.723 31.412 29.700 -0.018 0.000 1.182 184 E HN 0.574 nan 8.360 nan 0.000 0.418 185 L N 3.032 124.266 121.223 0.019 0.000 2.296 185 L HA 0.350 4.687 4.340 -0.005 0.000 0.286 185 L C -0.530 176.373 176.870 0.054 0.000 1.023 185 L CA -0.814 54.055 54.840 0.049 0.000 0.812 185 L CB 1.368 43.473 42.059 0.077 0.000 1.223 185 L HN 0.493 nan 8.230 nan 0.000 0.421 186 D N 3.191 123.605 120.400 0.024 0.000 2.396 186 D HA 0.388 5.025 4.640 -0.005 0.000 0.225 186 D C 0.140 176.426 176.300 -0.023 0.000 1.121 186 D CA -0.232 53.776 54.000 0.013 0.000 0.853 186 D CB 1.827 42.636 40.800 0.016 0.000 1.043 186 D HN 0.575 nan 8.370 nan 0.000 0.500 187 A N 4.140 126.928 122.820 -0.052 0.000 2.594 187 A HA 0.108 4.425 4.320 -0.005 0.000 0.287 187 A C 0.702 178.202 177.584 -0.140 0.000 1.227 187 A CA -0.544 51.428 52.037 -0.107 0.000 0.952 187 A CB -0.228 18.663 19.000 -0.181 0.000 1.161 187 A HN 0.420 nan 8.150 nan 0.000 0.524 188 N N 1.667 120.296 118.700 -0.119 0.000 3.124 188 N HA 0.227 4.965 4.740 -0.005 0.000 0.284 188 N C -0.657 174.779 175.510 -0.123 0.000 1.209 188 N CA 0.500 53.442 53.050 -0.179 0.000 1.149 188 N CB -0.321 38.093 38.487 -0.123 0.000 1.434 188 N HN 0.449 nan 8.380 nan 0.000 0.529 189 K N 0.526 120.852 120.400 -0.123 0.000 2.578 189 K HA 0.339 4.656 4.320 -0.005 0.000 0.287 189 K C -0.866 175.704 176.600 -0.049 0.000 1.010 189 K CA -0.901 55.350 56.287 -0.059 0.000 0.889 189 K CB 0.969 33.448 32.500 -0.034 0.000 1.514 189 K HN 0.115 nan 8.250 nan 0.000 0.424 190 N N 1.612 120.304 118.700 -0.013 0.000 2.482 190 N HA 0.192 4.929 4.740 -0.005 0.000 0.260 190 N C -2.612 172.910 175.510 0.019 0.000 1.236 190 N CA -1.445 51.609 53.050 0.006 0.000 0.938 190 N CB -0.023 38.474 38.487 0.016 0.000 1.128 190 N HN 0.210 nan 8.380 nan 0.000 0.448 191 P HA -0.048 nan 4.420 nan 0.000 0.261 191 P C 0.821 178.157 177.300 0.059 0.000 1.165 191 P CA 1.287 64.423 63.100 0.060 0.000 0.759 191 P CB 0.197 31.931 31.700 0.057 0.000 0.772 192 G N 1.855 110.712 108.800 0.095 0.000 2.258 192 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.233 192 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.233 192 G C 0.098 175.027 174.900 0.047 0.000 1.006 192 G CA -0.376 44.746 45.100 0.037 0.000 0.620 192 G HN 0.527 nan 8.290 nan 0.000 0.511 193 E N 0.798 121.034 120.200 0.060 0.000 2.318 193 E HA 0.497 4.844 4.350 -0.005 0.000 0.265 193 E C 0.333 176.980 176.600 0.077 0.000 1.069 193 E CA -0.646 55.783 56.400 0.048 0.000 0.893 193 E CB 1.265 30.980 29.700 0.026 0.000 1.076 193 E HN 0.208 nan 8.360 nan 0.000 0.414 194 I N 1.924 122.532 120.570 0.062 0.000 2.371 194 I HA 0.066 4.233 4.170 -0.005 0.000 0.290 194 I C 0.533 176.673 176.117 0.038 0.000 1.028 194 I CA -0.540 60.802 61.300 0.071 0.000 1.345 194 I CB 0.688 38.726 38.000 0.064 0.000 1.407 194 I HN 0.165 nan 8.210 nan 0.000 0.501 195 V N 6.866 126.792 119.914 0.021 0.000 2.740 195 V HA 0.011 4.128 4.120 -0.005 0.000 0.303 195 V C 0.656 176.758 176.094 0.013 0.000 1.054 195 V CA -0.267 62.028 62.300 -0.008 0.000 1.106 195 V CB 0.723 32.516 31.823 -0.049 0.000 0.957 195 V HN 0.680 nan 8.190 nan 0.000 0.486 196 K N 4.420 124.828 120.400 0.013 0.000 2.183 196 K HA 0.561 4.878 4.320 -0.005 0.000 0.274 196 K C -0.909 175.711 176.600 0.033 0.000 1.009 196 K CA -0.504 55.800 56.287 0.028 0.000 0.888 196 K CB 0.796 33.313 32.500 0.027 0.000 1.078 196 K HN 0.579 nan 8.250 nan 0.000 0.459 197 I N 3.599 124.198 120.570 0.049 0.000 2.354 197 I HA 0.230 4.398 4.170 -0.005 0.000 0.292 197 I C -0.764 175.390 176.117 0.061 0.000 0.989 197 I CA -0.836 60.497 61.300 0.055 0.000 1.188 197 I CB 1.674 39.723 38.000 0.081 0.000 1.342 197 I HN 0.612 nan 8.210 nan 0.000 0.457 198 N N 5.141 123.872 118.700 0.051 0.000 2.442 198 N HA 0.484 5.221 4.740 -0.005 0.000 0.274 198 N C -1.238 174.325 175.510 0.088 0.000 1.002 198 N CA -0.526 52.565 53.050 0.069 0.000 0.910 198 N CB 2.367 40.895 38.487 0.068 0.000 1.244 198 N HN 0.199 nan 8.380 nan 0.000 0.492 199 V N 3.090 123.076 119.914 0.121 0.000 2.398 199 V HA 0.467 4.584 4.120 -0.005 0.000 0.286 199 V C -1.882 174.341 176.094 0.215 0.000 1.026 199 V CA -1.659 60.754 62.300 0.187 0.000 0.868 199 V CB 1.259 33.184 31.823 0.171 0.000 0.982 199 V HN 0.558 nan 8.190 nan 0.000 0.443 200 P HA 0.179 nan 4.420 nan 0.000 0.269 200 P C 0.594 177.935 177.300 0.070 0.000 1.215 200 P CA -0.108 63.096 63.100 0.172 0.000 0.780 200 P CB 0.825 32.633 31.700 0.179 0.000 0.898 201 A N 2.554 125.366 122.820 -0.013 0.000 2.119 201 A HA -0.148 4.170 4.320 -0.005 0.000 0.217 201 A C 1.857 179.378 177.584 -0.105 0.000 1.153 201 A CA 0.789 52.810 52.037 -0.026 0.000 0.692 201 A CB -0.813 18.175 19.000 -0.019 0.000 0.799 201 A HN 0.671 nan 8.150 nan 0.000 0.458 202 Q N -0.491 119.151 119.800 -0.264 0.000 2.291 202 Q HA -0.106 4.231 4.340 -0.005 0.000 0.206 202 Q C -0.549 175.256 176.000 -0.325 0.000 0.976 202 Q CA 0.724 56.305 55.803 -0.369 0.000 0.875 202 Q CB -0.667 27.772 28.738 -0.498 0.000 0.927 202 Q HN 0.490 nan 8.270 nan 0.000 0.450 203 F N 3.876 123.838 119.950 0.019 0.000 2.404 203 F HA 0.330 4.855 4.527 -0.004 0.000 0.358 203 F C -1.828 173.951 175.800 -0.035 0.000 1.120 203 F CA -3.084 54.922 58.000 0.009 0.000 1.144 203 F CB 0.975 39.957 39.000 -0.030 0.000 1.133 203 F HN -0.040 nan 8.300 nan 0.000 0.495 204 P HA 0.222 nan 4.420 nan 0.000 0.225 204 P C -0.857 176.521 177.300 0.129 0.000 1.813 204 P CA 0.135 63.288 63.100 0.088 0.000 1.013 204 P CB -0.172 31.537 31.700 0.015 0.000 1.961 205 I N -2.616 117.986 120.570 0.054 0.000 3.191 205 I HA 0.585 4.752 4.170 -0.005 0.000 0.313 205 I C -1.164 174.979 176.117 0.044 0.000 1.193 205 I CA -1.337 59.962 61.300 -0.002 0.000 0.968 205 I CB 2.047 39.787 38.000 -0.433 0.000 1.262 205 I HN -0.123 nan 8.210 nan 0.000 0.456 206 Q N 1.418 121.316 119.800 0.163 0.000 2.347 206 Q HA 0.774 5.111 4.340 -0.005 0.000 0.271 206 Q C -1.677 174.536 176.000 0.355 0.000 1.064 206 Q CA -1.070 54.864 55.803 0.218 0.000 0.800 206 Q CB 3.227 32.097 28.738 0.220 0.000 1.304 206 Q HN 0.603 nan 8.270 nan 0.000 0.438 207 V N 3.900 124.000 119.914 0.309 0.000 2.487 207 V HA 0.639 4.756 4.120 -0.005 0.000 0.298 207 V C -0.759 175.533 176.094 0.330 0.000 1.028 207 V CA -0.642 61.853 62.300 0.326 0.000 0.860 207 V CB 0.654 32.643 31.823 0.276 0.000 0.991 207 V HN 0.695 nan 8.190 nan 0.000 0.427 208 F N 1.828 121.861 119.950 0.138 0.000 2.643 208 F HA 1.064 5.588 4.527 -0.005 0.000 0.314 208 F C 0.077 175.928 175.800 0.086 0.000 1.096 208 F CA -0.380 57.671 58.000 0.085 0.000 0.953 208 F CB 2.039 41.065 39.000 0.043 0.000 1.345 208 F HN 0.948 nan 8.300 nan 0.000 0.468 209 G N 0.985 109.844 108.800 0.098 0.000 2.369 209 G HA2 0.332 4.290 3.960 -0.005 0.000 0.307 209 G HA3 0.332 4.290 3.960 -0.005 0.000 0.307 209 G C -2.420 172.523 174.900 0.072 0.000 1.327 209 G CA -1.111 43.995 45.100 0.010 0.000 0.963 209 G HN 0.736 nan 8.290 nan 0.000 0.590 210 Q N 0.450 120.293 119.800 0.071 0.000 2.571 210 Q HA 0.469 4.806 4.340 -0.005 0.000 0.243 210 Q C -0.129 175.929 176.000 0.097 0.000 1.055 210 Q CA -0.443 55.414 55.803 0.091 0.000 0.815 210 Q CB 1.821 30.624 28.738 0.107 0.000 1.151 210 Q HN 0.471 nan 8.270 nan 0.000 0.519 211 V N 3.596 123.537 119.914 0.046 0.000 2.546 211 V HA 0.312 4.430 4.120 -0.005 0.000 0.284 211 V C -0.251 175.857 176.094 0.023 0.000 1.050 211 V CA -0.531 61.755 62.300 -0.023 0.000 0.981 211 V CB 0.127 31.898 31.823 -0.087 0.000 0.990 211 V HN 0.557 nan 8.190 nan 0.000 0.474 212 Y N 2.538 122.818 120.300 -0.033 0.000 2.549 212 Y HA 0.829 5.376 4.550 -0.005 0.000 0.339 212 Y C -0.416 175.455 175.900 -0.049 0.000 1.053 212 Y CA -1.615 56.466 58.100 -0.032 0.000 1.105 212 Y CB 1.084 39.534 38.460 -0.016 0.000 1.258 212 Y HN 0.254 nan 8.280 nan 0.000 0.478 213 V N 2.792 122.773 119.914 0.110 0.000 2.530 213 V HA 0.592 4.709 4.120 -0.005 0.000 0.282 213 V C 0.332 176.506 176.094 0.133 0.000 1.048 213 V CA -0.253 62.056 62.300 0.015 0.000 0.997 213 V CB 0.447 32.269 31.823 -0.002 0.000 0.987 213 V HN 1.005 nan 8.190 nan 0.000 0.477 214 A N 4.039 126.882 122.820 0.038 0.000 2.312 214 A HA 0.664 4.981 4.320 -0.005 0.000 0.326 214 A C -0.017 177.616 177.584 0.083 0.000 1.172 214 A CA -0.784 51.327 52.037 0.123 0.000 0.821 214 A CB 0.602 19.630 19.000 0.047 0.000 1.166 214 A HN 0.978 nan 8.150 nan 0.000 0.493 215 D N 1.178 121.638 120.400 0.100 0.000 2.352 215 D HA 0.073 4.710 4.640 -0.005 0.000 0.238 215 D C 1.376 177.716 176.300 0.066 0.000 1.286 215 D CA 0.371 54.415 54.000 0.074 0.000 0.923 215 D CB 0.172 41.013 40.800 0.069 0.000 1.146 215 D HN 0.424 nan 8.370 nan 0.000 0.471 216 S N 0.040 115.774 115.700 0.058 0.000 2.382 216 S HA -0.244 4.223 4.470 -0.005 0.000 0.228 216 S C 1.445 176.072 174.600 0.046 0.000 1.027 216 S CA 0.913 59.140 58.200 0.045 0.000 0.991 216 S CB -0.590 62.635 63.200 0.040 0.000 0.823 216 S HN 0.486 nan 8.310 nan 0.000 0.469 217 N N 1.856 120.598 118.700 0.069 0.000 2.062 217 N HA -0.090 4.647 4.740 -0.005 0.000 0.191 217 N C 1.855 177.468 175.510 0.172 0.000 1.042 217 N CA 1.696 54.807 53.050 0.103 0.000 0.845 217 N CB -0.695 37.853 38.487 0.102 0.000 1.024 217 N HN 0.735 nan 8.380 nan 0.000 0.424 218 E N 0.737 121.043 120.200 0.177 0.000 2.150 218 E HA -0.077 4.270 4.350 -0.005 0.000 0.193 218 E C 1.795 178.522 176.600 0.211 0.000 0.985 218 E CA 0.831 57.384 56.400 0.254 0.000 0.814 218 E CB -0.026 29.794 29.700 0.201 0.000 0.752 218 E HN 0.302 nan 8.360 nan 0.000 0.466 219 A N 1.718 124.591 122.820 0.089 0.000 1.903 219 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 219 A C -0.231 177.327 177.584 -0.044 0.000 1.191 219 A CA 1.779 53.824 52.037 0.014 0.000 0.638 219 A CB -1.740 17.257 19.000 -0.005 0.000 0.823 219 A HN 0.343 nan 8.150 nan 0.000 0.451 220 P HA -0.152 nan 4.420 nan 0.000 0.218 220 P C 0.468 177.582 177.300 -0.310 0.000 1.146 220 P CA 1.125 64.060 63.100 -0.275 0.000 0.813 220 P CB -0.229 31.197 31.700 -0.457 0.000 0.778 221 Y N -2.176 118.128 120.300 0.005 0.000 2.490 221 Y HA 0.084 4.631 4.550 -0.005 0.000 0.281 221 Y C 1.499 177.396 175.900 -0.005 0.000 1.174 221 Y CA -0.693 57.412 58.100 0.007 0.000 1.295 221 Y CB -1.107 37.364 38.460 0.019 0.000 1.062 221 Y HN -0.113 nan 8.280 nan 0.000 0.522 222 c N 2.061 120.707 118.600 0.077 0.000 2.652 222 c HA 0.257 4.824 4.570 -0.005 0.000 0.412 222 c C 0.211 174.295 174.090 -0.010 0.000 1.294 222 c CA -0.520 55.811 56.329 0.003 0.000 2.127 222 c CB 0.073 42.535 42.510 -0.080 0.000 2.691 222 c HN 0.309 nan 8.230 nan 0.000 0.615 223 Q N 1.822 121.607 119.800 -0.025 0.000 2.337 223 Q HA 0.480 4.818 4.340 -0.005 0.000 0.270 223 Q C -1.016 174.952 176.000 -0.053 0.000 1.043 223 Q CA -0.686 55.107 55.803 -0.017 0.000 0.794 223 Q CB 2.155 30.904 28.738 0.017 0.000 1.281 223 Q HN 0.617 nan 8.270 nan 0.000 0.446 224 L N 3.310 124.503 121.223 -0.050 0.000 2.255 224 L HA 0.408 4.745 4.340 -0.005 0.000 0.289 224 L C -0.885 175.991 176.870 0.009 0.000 1.046 224 L CA 0.220 55.026 54.840 -0.056 0.000 0.816 224 L CB 0.531 42.542 42.059 -0.080 0.000 1.197 224 L HN 0.379 nan 8.230 nan 0.000 0.427 225 D N 3.206 123.616 120.400 0.017 0.000 2.299 225 D HA 0.492 5.130 4.640 -0.005 0.000 0.243 225 D C -1.031 175.306 176.300 0.061 0.000 0.982 225 D CA -0.163 53.867 54.000 0.049 0.000 0.924 225 D CB 2.805 43.638 40.800 0.055 0.000 1.238 225 D HN 0.339 nan 8.370 nan 0.000 0.484 226 V N 1.012 120.966 119.914 0.065 0.000 2.656 226 V HA 0.547 4.664 4.120 -0.005 0.000 0.307 226 V C -1.224 174.864 176.094 -0.011 0.000 1.051 226 V CA -0.409 61.905 62.300 0.024 0.000 0.893 226 V CB 1.906 33.730 31.823 0.002 0.000 0.999 226 V HN 0.277 nan 8.190 nan 0.000 0.426 227 V N 6.668 126.548 119.914 -0.058 0.000 2.540 227 V HA 0.480 4.597 4.120 -0.005 0.000 0.302 227 V C -0.204 175.757 176.094 -0.221 0.000 1.035 227 V CA -0.613 61.622 62.300 -0.107 0.000 0.873 227 V CB 2.030 33.802 31.823 -0.084 0.000 0.992 227 V HN 0.714 nan 8.190 nan 0.000 0.428 228 V N 5.512 125.241 119.914 -0.309 0.000 2.461 228 V HA 0.415 4.532 4.120 -0.005 0.000 0.275 228 V C -0.005 175.828 176.094 -0.436 0.000 1.047 228 V CA -0.325 61.730 62.300 -0.408 0.000 0.955 228 V CB 0.775 32.382 31.823 -0.359 0.000 0.988 228 V HN 0.799 nan 8.190 nan 0.000 0.471 229 H N 1.766 120.725 119.070 -0.186 0.000 2.710 229 H HA 0.368 4.922 4.556 -0.004 0.000 0.361 229 H C -0.794 174.484 175.328 -0.084 0.000 1.175 229 H CA -1.012 54.998 56.048 -0.062 0.000 1.206 229 H CB 1.734 31.538 29.762 0.069 0.000 1.750 229 H HN 0.578 nan 8.280 nan 0.000 0.553 230 D N 1.136 121.583 120.400 0.078 0.000 2.478 230 D HA -0.090 4.547 4.640 -0.005 0.000 0.234 230 D C 0.507 176.829 176.300 0.036 0.000 1.154 230 D CA 0.744 54.762 54.000 0.031 0.000 0.874 230 D CB 0.212 41.035 40.800 0.038 0.000 1.198 230 D HN 0.465 nan 8.370 nan 0.000 0.455 231 N N 1.628 120.344 118.700 0.028 0.000 2.780 231 N HA -0.251 4.487 4.740 -0.005 0.000 0.248 231 N C -0.908 174.646 175.510 0.074 0.000 1.102 231 N CA 0.832 53.914 53.050 0.053 0.000 0.697 231 N CB -1.771 36.748 38.487 0.053 0.000 1.028 231 N HN 0.684 nan 8.380 nan 0.000 0.554 232 N N -1.096 117.627 118.700 0.038 0.000 2.738 232 N HA -0.244 4.493 4.740 -0.005 0.000 0.249 232 N C -0.818 174.809 175.510 0.195 0.000 1.047 232 N CA 0.706 53.825 53.050 0.115 0.000 0.707 232 N CB -0.530 38.101 38.487 0.240 0.000 0.937 232 N HN 0.417 nan 8.380 nan 0.000 0.545 233 R N 1.185 121.717 120.500 0.054 0.000 2.393 233 R HA 0.372 4.709 4.340 -0.005 0.000 0.315 233 R C -1.104 175.294 176.300 0.162 0.000 0.952 233 R CA -0.456 55.801 56.100 0.262 0.000 0.842 233 R CB 0.960 31.412 30.300 0.253 0.000 1.163 233 R HN 0.173 nan 8.270 nan 0.000 0.450 234 Y N 1.401 121.814 120.300 0.188 0.000 2.335 234 Y HA 0.224 4.772 4.550 -0.004 0.000 0.338 234 Y C 0.298 176.032 175.900 -0.277 0.000 0.977 234 Y CA -0.723 57.357 58.100 -0.033 0.000 1.114 234 Y CB 1.902 40.260 38.460 -0.170 0.000 1.182 234 Y HN 0.344 nan 8.280 nan 0.000 0.463 235 Q N 3.919 123.545 119.800 -0.290 0.000 2.314 235 Q HA 0.523 4.861 4.340 -0.005 0.000 0.259 235 Q C -1.021 174.821 176.000 -0.263 0.000 0.951 235 Q CA -0.926 54.452 55.803 -0.708 0.000 0.909 235 Q CB 1.297 29.723 28.738 -0.521 0.000 1.236 235 Q HN 0.689 nan 8.270 nan 0.000 0.444 236 V N 1.052 120.848 119.914 -0.196 0.000 2.617 236 V HA 0.678 4.796 4.120 -0.005 0.000 0.298 236 V C -0.605 175.456 176.094 -0.055 0.000 1.048 236 V CA -0.605 61.670 62.300 -0.041 0.000 0.964 236 V CB 1.494 33.342 31.823 0.042 0.000 1.004 236 V HN 0.746 nan 8.190 nan 0.000 0.466 237 K N 1.834 122.220 120.400 -0.022 0.000 2.536 237 K HA 0.779 5.096 4.320 -0.005 0.000 0.269 237 K C 0.034 176.613 176.600 -0.034 0.000 0.965 237 K CA -0.153 56.127 56.287 -0.010 0.000 0.860 237 K CB 2.285 34.791 32.500 0.011 0.000 1.423 237 K HN 1.516 nan 8.250 nan 0.000 0.438 238 G N 0.105 108.875 108.800 -0.049 0.000 2.416 238 G HA2 -0.072 3.886 3.960 -0.005 0.000 0.203 238 G HA3 -0.072 3.886 3.960 -0.005 0.000 0.203 238 G C -1.022 173.647 174.900 -0.385 0.000 1.227 238 G CA -0.551 44.466 45.100 -0.137 0.000 1.041 238 G HN 1.220 nan 8.290 nan 0.000 0.546 239 c N -1.289 117.049 118.600 -0.437 0.000 3.306 239 c HA 0.971 5.539 4.570 -0.005 0.000 0.335 239 c C -0.474 173.385 174.090 -0.384 0.000 1.382 239 c CA -0.261 55.675 56.329 -0.655 0.000 1.254 239 c CB 0.794 42.637 42.510 -1.113 0.000 1.555 239 c HN 2.467 nan 8.230 nan 0.000 0.463 240 L N -1.184 119.831 121.223 -0.346 0.000 2.775 240 L HA 0.939 5.276 4.340 -0.005 0.000 0.263 240 L C -0.244 176.511 176.870 -0.191 0.000 1.017 240 L CA -0.649 54.032 54.840 -0.265 0.000 0.891 240 L CB 1.091 42.921 42.059 -0.382 0.000 1.482 240 L HN 1.369 nan 8.230 nan 0.000 0.410 241 A N 1.130 123.870 122.820 -0.134 0.000 2.425 241 A HA 0.377 4.694 4.320 -0.005 0.000 0.242 241 A C 0.358 177.883 177.584 -0.099 0.000 1.077 241 A CA -0.153 51.843 52.037 -0.069 0.000 0.781 241 A CB 0.217 19.207 19.000 -0.017 0.000 1.020 241 A HN 0.896 nan 8.150 nan 0.000 0.494 242 R N 0.989 121.443 120.500 -0.077 0.000 2.494 242 R HA -0.008 4.329 4.340 -0.005 0.000 0.291 242 R C -0.404 175.740 176.300 -0.261 0.000 0.953 242 R CA 0.550 56.538 56.100 -0.188 0.000 1.098 242 R CB 0.206 30.388 30.300 -0.197 0.000 0.911 242 R HN 0.716 nan 8.270 nan 0.000 0.407 243 Q N 3.449 123.056 119.800 -0.322 0.000 2.214 243 Q HA 0.118 4.455 4.340 -0.005 0.000 0.251 243 Q C -0.628 175.097 176.000 -0.458 0.000 0.936 243 Q CA -0.168 55.502 55.803 -0.221 0.000 0.894 243 Q CB 1.219 29.924 28.738 -0.056 0.000 1.252 243 Q HN 0.722 nan 8.270 nan 0.000 0.448 244 Y N -0.175 120.151 120.300 0.043 0.000 2.706 244 Y HA 0.207 4.754 4.550 -0.005 0.000 0.255 244 Y C -0.020 175.904 175.900 0.039 0.000 1.163 244 Y CA -0.291 57.830 58.100 0.035 0.000 1.174 244 Y CB 0.853 39.328 38.460 0.025 0.000 1.200 244 Y HN 0.430 nan 8.280 nan 0.000 0.544 245 K N -1.621 118.854 120.400 0.126 0.000 2.533 245 K HA 0.602 4.919 4.320 -0.005 0.000 0.284 245 K C -3.381 173.271 176.600 0.087 0.000 1.025 245 K CA -2.329 54.014 56.287 0.094 0.000 0.900 245 K CB 0.946 33.498 32.500 0.088 0.000 1.519 245 K HN -0.354 nan 8.250 nan 0.000 0.432 246 P HA 0.082 nan 4.420 nan 0.000 0.271 246 P C -1.241 176.132 177.300 0.123 0.000 1.226 246 P CA -0.103 63.056 63.100 0.097 0.000 0.765 246 P CB 0.080 31.834 31.700 0.091 0.000 0.835 247 F N 3.641 123.579 119.950 -0.020 0.000 2.434 247 F HA 0.410 4.934 4.527 -0.005 0.000 0.358 247 F C 0.979 176.730 175.800 -0.083 0.000 1.136 247 F CA 0.076 58.049 58.000 -0.045 0.000 1.157 247 F CB -0.010 38.948 39.000 -0.071 0.000 1.167 247 F HN 0.338 nan 8.300 nan 0.000 0.539 248 G N 7.176 115.766 108.800 -0.350 0.000 2.380 248 G HA2 0.439 4.396 3.960 -0.005 0.000 0.262 248 G HA3 0.439 4.396 3.960 -0.005 0.000 0.262 248 G C -1.010 173.544 174.900 -0.577 0.000 1.243 248 G CA -0.573 44.343 45.100 -0.306 0.000 0.865 248 G HN 0.654 nan 8.290 nan 0.000 0.513 249 L N 1.333 122.106 121.223 -0.750 0.000 2.329 249 L HA 0.548 4.885 4.340 -0.005 0.000 0.279 249 L C 0.341 176.657 176.870 -0.924 0.000 1.014 249 L CA -0.674 53.662 54.840 -0.841 0.000 0.814 249 L CB 2.340 43.794 42.059 -1.007 0.000 1.257 249 L HN 0.469 nan 8.230 nan 0.000 0.424 250 S N 2.107 117.335 115.700 -0.786 0.000 2.640 250 S HA 0.688 5.155 4.470 -0.005 0.000 0.320 250 S C -1.107 173.058 174.600 -0.725 0.000 1.097 250 S CA -0.399 57.454 58.200 -0.578 0.000 1.092 250 S CB 0.260 63.292 63.200 -0.279 0.000 0.988 250 S HN 0.264 nan 8.310 nan 0.000 0.470 251 F N 2.396 121.797 119.950 -0.916 0.000 2.508 251 F HA 0.652 5.177 4.527 -0.004 0.000 0.325 251 F C 0.569 175.888 175.800 -0.802 0.000 1.090 251 F CA -1.655 55.775 58.000 -0.949 0.000 0.945 251 F CB 1.560 39.667 39.000 -1.488 0.000 1.156 251 F HN 0.610 nan 8.300 nan 0.000 0.463 252 A N 2.934 125.646 122.820 -0.179 0.000 2.454 252 A HA 0.460 4.777 4.320 -0.005 0.000 0.260 252 A C -0.276 177.328 177.584 0.034 0.000 1.106 252 A CA -0.453 51.513 52.037 -0.118 0.000 0.780 252 A CB -0.153 18.791 19.000 -0.094 0.000 1.044 252 A HN 0.547 nan 8.150 nan 0.000 0.498 253 V N 4.257 124.175 119.914 0.007 0.000 2.557 253 V HA -0.057 4.060 4.120 -0.005 0.000 0.301 253 V C 1.126 177.251 176.094 0.051 0.000 1.026 253 V CA 0.487 62.796 62.300 0.016 0.000 1.137 253 V CB 0.409 32.004 31.823 -0.380 0.000 0.917 253 V HN 1.051 nan 8.190 nan 0.000 0.484 254 Q N 2.782 122.644 119.800 0.104 0.000 2.200 254 Q HA 0.077 4.414 4.340 -0.005 0.000 0.197 254 Q C 0.992 177.006 176.000 0.023 0.000 0.953 254 Q CA 0.465 56.282 55.803 0.024 0.000 0.851 254 Q CB -0.045 28.653 28.738 -0.067 0.000 0.938 254 Q HN 0.723 nan 8.270 nan 0.000 0.488 255 N N 1.876 120.598 118.700 0.035 0.000 2.589 255 N HA 0.030 4.767 4.740 -0.005 0.000 0.232 255 N C 0.527 176.086 175.510 0.082 0.000 1.015 255 N CA 0.213 53.296 53.050 0.054 0.000 0.931 255 N CB 1.043 39.563 38.487 0.056 0.000 1.150 255 N HN 0.119 nan 8.380 nan 0.000 0.512 256 T N -0.185 114.407 114.554 0.064 0.000 2.942 256 T HA -0.029 4.318 4.350 -0.005 0.000 0.265 256 T C 0.965 175.695 174.700 0.049 0.000 1.062 256 T CA 0.744 62.884 62.100 0.067 0.000 1.139 256 T CB 0.128 69.014 68.868 0.032 0.000 0.883 256 T HN 0.202 nan 8.240 nan 0.000 0.468 257 D N 2.233 122.649 120.400 0.027 0.000 2.117 257 D HA 0.051 4.688 4.640 -0.005 0.000 0.197 257 D C 2.456 178.785 176.300 0.049 0.000 0.987 257 D CA 1.502 55.507 54.000 0.008 0.000 0.829 257 D CB -0.641 40.177 40.800 0.030 0.000 0.961 257 D HN 0.553 nan 8.370 nan 0.000 0.460 258 A N -0.027 122.845 122.820 0.086 0.000 1.930 258 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 258 A C 2.176 179.842 177.584 0.135 0.000 1.175 258 A CA 1.058 53.154 52.037 0.099 0.000 0.627 258 A CB -0.925 18.136 19.000 0.101 0.000 0.815 258 A HN 0.283 nan 8.150 nan 0.000 0.443 259 Y N 0.664 120.977 120.300 0.021 0.000 2.145 259 Y HA -0.086 4.462 4.550 -0.004 0.000 0.286 259 Y C 2.691 178.600 175.900 0.015 0.000 1.145 259 Y CA 1.182 59.301 58.100 0.032 0.000 1.148 259 Y CB -0.636 37.851 38.460 0.046 0.000 0.981 259 Y HN 0.303 nan 8.280 nan 0.000 0.507 260 A N 0.349 123.188 122.820 0.032 0.000 1.902 260 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 260 A C 2.434 180.004 177.584 -0.023 0.000 1.181 260 A CA 2.079 54.065 52.037 -0.085 0.000 0.623 260 A CB -1.521 17.307 19.000 -0.286 0.000 0.818 260 A HN 0.584 nan 8.150 nan 0.000 0.443 261 A N -0.262 122.564 122.820 0.010 0.000 1.933 261 A HA 0.177 4.494 4.320 -0.005 0.000 0.218 261 A C 2.487 180.065 177.584 -0.010 0.000 1.175 261 A CA 2.040 54.088 52.037 0.018 0.000 0.628 261 A CB -0.945 18.079 19.000 0.041 0.000 0.814 261 A HN 1.039 nan 8.150 nan 0.000 0.444 262 A N 0.084 122.893 122.820 -0.018 0.000 1.898 262 A HA -0.046 4.271 4.320 -0.005 0.000 0.216 262 A C 2.015 179.554 177.584 -0.076 0.000 1.181 262 A CA 1.542 53.560 52.037 -0.031 0.000 0.620 262 A CB -0.478 18.509 19.000 -0.021 0.000 0.819 262 A HN 0.403 nan 8.150 nan 0.000 0.442 263 I N 0.024 120.504 120.570 -0.151 0.000 2.163 263 I HA -0.247 3.920 4.170 -0.005 0.000 0.243 263 I C 2.455 178.536 176.117 -0.059 0.000 1.085 263 I CA 1.397 62.612 61.300 -0.142 0.000 1.347 263 I CB -1.222 36.652 38.000 -0.209 0.000 1.044 263 I HN 0.305 nan 8.210 nan 0.000 0.408 264 I N 0.445 120.988 120.570 -0.046 0.000 2.208 264 I HA -0.348 3.819 4.170 -0.005 0.000 0.245 264 I C 2.683 178.749 176.117 -0.086 0.000 1.097 264 I CA 1.449 62.716 61.300 -0.055 0.000 1.363 264 I CB -0.299 37.668 38.000 -0.056 0.000 1.051 264 I HN 0.331 nan 8.210 nan 0.000 0.413 265 Q N 0.065 119.820 119.800 -0.076 0.000 2.119 265 Q HA -0.174 4.163 4.340 -0.005 0.000 0.201 265 Q C 2.366 178.369 176.000 0.005 0.000 0.972 265 Q CA 1.276 57.053 55.803 -0.043 0.000 0.847 265 Q CB -0.053 28.702 28.738 0.029 0.000 0.903 265 Q HN 0.462 nan 8.270 nan 0.000 0.433 266 R N 0.243 120.745 120.500 0.003 0.000 2.090 266 R HA -0.104 4.233 4.340 -0.005 0.000 0.228 266 R C 2.244 178.570 176.300 0.043 0.000 1.110 266 R CA 1.134 57.245 56.100 0.019 0.000 0.973 266 R CB -0.033 30.268 30.300 0.001 0.000 0.869 266 R HN 0.328 nan 8.270 nan 0.000 0.440 267 Q N 0.552 120.380 119.800 0.046 0.000 2.079 267 Q HA -0.101 4.236 4.340 -0.005 0.000 0.200 267 Q C 2.232 178.233 176.000 0.002 0.000 0.974 267 Q CA 1.129 56.994 55.803 0.103 0.000 0.840 267 Q CB -0.097 28.712 28.738 0.118 0.000 0.898 267 Q HN 0.333 nan 8.270 nan 0.000 0.430 268 L N 0.473 121.666 121.223 -0.049 0.000 2.012 268 L HA -0.250 4.088 4.340 -0.005 0.000 0.210 268 L C 2.748 179.618 176.870 0.000 0.000 1.073 268 L CA 1.473 56.277 54.840 -0.060 0.000 0.748 268 L CB -0.483 41.524 42.059 -0.086 0.000 0.891 268 L HN 0.235 nan 8.230 nan 0.000 0.431 269 R N 0.873 121.393 120.500 0.033 0.000 2.073 269 R HA -0.242 4.095 4.340 -0.005 0.000 0.234 269 R C 2.367 178.698 176.300 0.051 0.000 1.134 269 R CA 2.036 58.166 56.100 0.050 0.000 0.952 269 R CB -0.182 30.151 30.300 0.055 0.000 0.850 269 R HN 0.198 nan 8.270 nan 0.000 0.433 270 K N 0.466 120.911 120.400 0.074 0.000 2.147 270 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 270 K C 1.873 178.543 176.600 0.118 0.000 1.049 270 K CA 1.115 57.468 56.287 0.109 0.000 0.936 270 K CB -0.015 32.587 32.500 0.170 0.000 0.722 270 K HN 0.264 nan 8.250 nan 0.000 0.446 271 L N -0.144 121.115 121.223 0.060 0.000 2.552 271 L HA 0.086 4.423 4.340 -0.005 0.000 0.227 271 L C 1.034 177.905 176.870 0.002 0.000 1.146 271 L CA 0.573 55.409 54.840 -0.006 0.000 0.858 271 L CB -0.016 41.955 42.059 -0.148 0.000 0.969 271 L HN 0.556 nan 8.230 nan 0.000 0.451 272 G N 0.894 109.705 108.800 0.018 0.000 2.160 272 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 272 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 272 G C 0.077 174.985 174.900 0.012 0.000 1.022 272 G CA -0.212 44.898 45.100 0.018 0.000 0.741 272 G HN 0.295 nan 8.290 nan 0.000 0.508 273 I N 0.796 121.372 120.570 0.009 0.000 2.321 273 I HA 0.318 4.486 4.170 -0.005 0.000 0.291 273 I C 0.612 176.766 176.117 0.061 0.000 0.998 273 I CA -0.613 60.699 61.300 0.018 0.000 1.227 273 I CB 1.502 39.497 38.000 -0.008 0.000 1.368 273 I HN 0.239 nan 8.210 nan 0.000 0.466 274 E N 6.861 127.103 120.200 0.070 0.000 2.313 274 E HA 0.322 4.669 4.350 -0.005 0.000 0.276 274 E C -1.647 175.055 176.600 0.171 0.000 1.031 274 E CA -0.394 56.059 56.400 0.089 0.000 0.857 274 E CB 1.157 30.884 29.700 0.045 0.000 1.040 274 E HN 0.446 nan 8.360 nan 0.000 0.408 275 F N 3.991 123.937 119.950 -0.006 0.000 2.588 275 F HA 0.382 4.906 4.527 -0.005 0.000 0.314 275 F C -1.361 174.438 175.800 -0.002 0.000 1.134 275 F CA -0.557 57.440 58.000 -0.005 0.000 0.961 275 F CB 1.443 40.440 39.000 -0.006 0.000 1.239 275 F HN 0.488 nan 8.300 nan 0.000 0.448 276 N N 3.055 121.254 118.700 -0.836 0.000 2.466 276 N HA 0.306 5.044 4.740 -0.005 0.000 0.272 276 N C 0.079 175.121 175.510 -0.780 0.000 1.455 276 N CA -0.411 52.258 53.050 -0.634 0.000 0.875 276 N CB 1.427 39.745 38.487 -0.281 0.000 1.372 276 N HN 0.708 nan 8.380 nan 0.000 0.492 277 G N 0.275 108.174 108.800 -1.500 0.000 2.583 277 G HA2 0.434 4.391 3.960 -0.005 0.000 0.280 277 G HA3 0.434 4.391 3.960 -0.005 0.000 0.280 277 G C -0.296 174.442 174.900 -0.271 0.000 1.376 277 G CA -0.475 44.216 45.100 -0.680 0.000 1.043 277 G HN 0.015 nan 8.290 nan 0.000 0.538 278 K N -1.273 119.137 120.400 0.017 0.000 2.090 278 K HA 0.516 4.834 4.320 -0.005 0.000 0.249 278 K C -0.819 175.932 176.600 0.252 0.000 0.995 278 K CA -0.610 55.742 56.287 0.108 0.000 0.914 278 K CB 1.970 34.508 32.500 0.062 0.000 1.057 278 K HN 0.110 nan 8.250 nan 0.000 0.462 279 V N 3.301 123.326 119.914 0.185 0.000 2.350 279 V HA 0.258 4.375 4.120 -0.005 0.000 0.276 279 V C -0.352 175.803 176.094 0.101 0.000 1.028 279 V CA -0.642 61.747 62.300 0.150 0.000 0.860 279 V CB 0.305 32.199 31.823 0.119 0.000 0.990 279 V HN 0.479 nan 8.190 nan 0.000 0.453 280 L N 6.182 127.460 121.223 0.091 0.000 2.329 280 L HA 0.610 4.947 4.340 -0.005 0.000 0.279 280 L C -0.482 176.427 176.870 0.064 0.000 1.014 280 L CA -0.586 54.296 54.840 0.071 0.000 0.814 280 L CB 1.814 43.913 42.059 0.066 0.000 1.257 280 L HN 0.467 nan 8.230 nan 0.000 0.424 281 L N 4.505 125.762 121.223 0.057 0.000 2.502 281 L HA 0.299 4.636 4.340 -0.005 0.000 0.247 281 L C -1.509 175.391 176.870 0.050 0.000 1.180 281 L CA -1.138 53.736 54.840 0.056 0.000 0.956 281 L CB 0.787 42.879 42.059 0.055 0.000 1.282 281 L HN 0.451 nan 8.230 nan 0.000 0.470 282 P HA -0.115 nan 4.420 nan 0.000 0.226 282 P C 0.164 177.490 177.300 0.043 0.000 1.153 282 P CA 0.495 63.620 63.100 0.043 0.000 0.777 282 P CB 0.325 32.050 31.700 0.041 0.000 0.794 283 Q N -0.911 118.919 119.800 0.049 0.000 2.503 283 Q HA -0.177 4.160 4.340 -0.005 0.000 0.267 283 Q C -0.256 175.775 176.000 0.052 0.000 1.030 283 Q CA 1.337 57.170 55.803 0.051 0.000 1.041 283 Q CB -2.699 26.064 28.738 0.043 0.000 1.406 283 Q HN 0.606 nan 8.270 nan 0.000 0.524 284 K N -2.009 118.422 120.400 0.051 0.000 2.555 284 K HA 0.746 5.063 4.320 -0.005 0.000 0.279 284 K C -3.048 173.585 176.600 0.054 0.000 0.986 284 K CA -2.270 54.049 56.287 0.054 0.000 0.880 284 K CB 1.255 33.782 32.500 0.046 0.000 1.474 284 K HN -0.309 nan 8.250 nan 0.000 0.433 285 P HA -0.036 nan 4.420 nan 0.000 0.266 285 P C -1.041 176.284 177.300 0.042 0.000 1.195 285 P CA -0.038 63.096 63.100 0.058 0.000 0.768 285 P CB 0.395 32.140 31.700 0.075 0.000 0.838 286 Q N 2.233 122.053 119.800 0.033 0.000 2.348 286 Q HA 0.302 4.640 4.340 -0.005 0.000 0.265 286 Q C -0.316 175.696 176.000 0.019 0.000 0.998 286 Q CA -0.710 55.108 55.803 0.025 0.000 0.831 286 Q CB 1.702 30.453 28.738 0.021 0.000 1.251 286 Q HN 0.394 nan 8.270 nan 0.000 0.456 287 Q N 0.504 120.316 119.800 0.019 0.000 2.340 287 Q HA 0.716 5.053 4.340 -0.005 0.000 0.249 287 Q C 0.085 176.090 176.000 0.009 0.000 0.957 287 Q CA 0.319 56.131 55.803 0.015 0.000 0.882 287 Q CB 1.480 30.228 28.738 0.017 0.000 1.235 287 Q HN 0.846 nan 8.270 nan 0.000 0.439 288 G N 0.408 109.211 108.800 0.004 0.000 2.441 288 G HA2 0.359 4.316 3.960 -0.005 0.000 0.294 288 G HA3 0.359 4.316 3.960 -0.005 0.000 0.294 288 G C -1.797 173.101 174.900 -0.003 0.000 1.393 288 G CA -0.905 44.195 45.100 0.000 0.000 0.796 288 G HN 0.632 nan 8.290 nan 0.000 0.494 289 Q N -0.419 119.378 119.800 -0.006 0.000 2.261 289 Q HA 0.624 4.961 4.340 -0.005 0.000 0.252 289 Q C -0.438 175.553 176.000 -0.015 0.000 0.915 289 Q CA -0.732 55.066 55.803 -0.008 0.000 0.915 289 Q CB 2.014 30.748 28.738 -0.007 0.000 1.204 289 Q HN 0.568 nan 8.270 nan 0.000 0.421 290 L N 4.845 126.058 121.223 -0.016 0.000 2.433 290 L HA 0.064 4.401 4.340 -0.005 0.000 0.275 290 L C -0.140 176.715 176.870 -0.025 0.000 1.128 290 L CA 0.521 55.347 54.840 -0.023 0.000 0.875 290 L CB 0.230 42.277 42.059 -0.021 0.000 1.171 290 L HN 0.964 nan 8.230 nan 0.000 0.463 291 L N 5.091 126.294 121.223 -0.033 0.000 2.298 291 L HA 0.458 4.796 4.340 -0.005 0.000 0.209 291 L C 0.682 177.531 176.870 -0.035 0.000 1.084 291 L CA 0.505 55.325 54.840 -0.033 0.000 0.816 291 L CB -0.283 41.753 42.059 -0.039 0.000 0.967 291 L HN 0.796 nan 8.230 nan 0.000 0.460 292 A N 0.157 122.952 122.820 -0.041 0.000 2.583 292 A HA 0.546 4.863 4.320 -0.005 0.000 0.298 292 A C -1.336 176.225 177.584 -0.038 0.000 1.055 292 A CA -0.581 51.434 52.037 -0.037 0.000 0.714 292 A CB 1.369 20.345 19.000 -0.040 0.000 1.277 292 A HN -0.030 nan 8.150 nan 0.000 0.406 293 K N 1.422 121.806 120.400 -0.027 0.000 2.507 293 K HA 0.527 4.844 4.320 -0.005 0.000 0.251 293 K C -1.412 175.188 176.600 0.000 0.000 0.943 293 K CA -0.503 55.770 56.287 -0.023 0.000 0.794 293 K CB 1.353 33.830 32.500 -0.038 0.000 1.188 293 K HN 1.031 nan 8.250 nan 0.000 0.428 294 H N 4.442 123.476 119.070 -0.061 0.000 2.489 294 H HA 0.411 4.964 4.556 -0.005 0.000 0.322 294 H C -1.213 174.097 175.328 -0.031 0.000 1.091 294 H CA -0.358 55.666 56.048 -0.039 0.000 1.291 294 H CB 0.747 30.488 29.762 -0.036 0.000 1.436 294 H HN 0.406 nan 8.280 nan 0.000 0.480 295 L N 4.564 125.456 121.223 -0.552 0.000 2.329 295 L HA 0.328 4.665 4.340 -0.005 0.000 0.279 295 L C 0.397 177.041 176.870 -0.378 0.000 1.014 295 L CA -0.962 53.684 54.840 -0.322 0.000 0.814 295 L CB 1.852 43.778 42.059 -0.221 0.000 1.257 295 L HN 0.804 nan 8.230 nan 0.000 0.424 296 S N 2.179 117.838 115.700 -0.068 0.000 2.606 296 S HA 0.230 4.697 4.470 -0.005 0.000 0.257 296 S C 0.081 174.686 174.600 0.009 0.000 1.327 296 S CA -0.682 57.556 58.200 0.064 0.000 0.984 296 S CB 0.588 63.933 63.200 0.241 0.000 0.941 296 S HN 0.496 nan 8.310 nan 0.000 0.576 297 K N 1.810 122.249 120.400 0.065 0.000 2.440 297 K HA 0.189 4.507 4.320 -0.005 0.000 0.270 297 K C -2.092 174.557 176.600 0.082 0.000 0.980 297 K CA -1.047 55.275 56.287 0.059 0.000 0.953 297 K CB -0.152 32.397 32.500 0.081 0.000 0.925 297 K HN 0.549 nan 8.250 nan 0.000 0.497 298 P HA -0.008 nan 4.420 nan 0.000 0.278 298 P C 0.596 177.985 177.300 0.148 0.000 1.266 298 P CA -0.427 62.715 63.100 0.071 0.000 0.807 298 P CB 0.627 32.353 31.700 0.043 0.000 1.094 299 L N 2.078 123.424 121.223 0.205 0.000 2.051 299 L HA -0.152 4.185 4.340 -0.005 0.000 0.214 299 L C -0.947 176.021 176.870 0.164 0.000 1.076 299 L CA 2.888 57.870 54.840 0.238 0.000 0.758 299 L CB -2.381 39.821 42.059 0.237 0.000 0.890 299 L HN 0.348 nan 8.230 nan 0.000 0.433 300 P HA -0.096 nan 4.420 nan 0.000 0.218 300 P C 0.984 178.342 177.300 0.097 0.000 1.149 300 P CA 1.387 64.551 63.100 0.107 0.000 0.817 300 P CB -0.068 31.683 31.700 0.085 0.000 0.785 301 D N -0.738 119.720 120.400 0.097 0.000 2.123 301 D HA -0.044 4.593 4.640 -0.005 0.000 0.200 301 D C 2.075 178.438 176.300 0.105 0.000 0.976 301 D CA 0.961 55.014 54.000 0.087 0.000 0.831 301 D CB -0.464 40.385 40.800 0.082 0.000 0.974 301 D HN 0.167 nan 8.370 nan 0.000 0.469 302 L N 0.543 121.853 121.223 0.145 0.000 2.046 302 L HA -0.136 4.202 4.340 -0.005 0.000 0.208 302 L C 2.636 179.587 176.870 0.135 0.000 1.077 302 L CA 0.690 55.633 54.840 0.172 0.000 0.747 302 L CB -0.370 41.853 42.059 0.275 0.000 0.896 302 L HN 0.014 nan 8.230 nan 0.000 0.432 303 L N -0.117 121.181 121.223 0.125 0.000 2.093 303 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 303 L C 2.727 179.627 176.870 0.050 0.000 1.085 303 L CA 1.309 56.200 54.840 0.086 0.000 0.755 303 L CB -0.477 41.634 42.059 0.088 0.000 0.904 303 L HN 0.283 nan 8.230 nan 0.000 0.435 304 K N 0.907 121.343 120.400 0.059 0.000 2.026 304 K HA -0.256 4.061 4.320 -0.005 0.000 0.208 304 K C 2.246 178.864 176.600 0.030 0.000 1.048 304 K CA 1.645 57.956 56.287 0.041 0.000 0.929 304 K CB -0.020 32.510 32.500 0.050 0.000 0.713 304 K HN 0.085 nan 8.250 nan 0.000 0.439 305 K N 0.521 120.948 120.400 0.044 0.000 2.097 305 K HA -0.139 4.178 4.320 -0.005 0.000 0.205 305 K C 2.243 178.857 176.600 0.023 0.000 1.050 305 K CA 1.426 57.734 56.287 0.036 0.000 0.938 305 K CB -0.095 32.436 32.500 0.051 0.000 0.718 305 K HN 0.237 nan 8.250 nan 0.000 0.442 306 M N 0.029 119.647 119.600 0.030 0.000 2.132 306 M HA -0.165 4.312 4.480 -0.005 0.000 0.263 306 M C 1.760 178.041 176.300 -0.032 0.000 1.065 306 M CA 1.379 56.688 55.300 0.014 0.000 1.122 306 M CB 0.081 32.704 32.600 0.038 0.000 1.365 306 M HN 0.186 nan 8.290 nan 0.000 0.411 307 M N 0.025 119.590 119.600 -0.058 0.000 2.193 307 M HA -0.094 4.383 4.480 -0.005 0.000 0.265 307 M C 1.961 178.202 176.300 -0.099 0.000 1.071 307 M CA 1.246 56.466 55.300 -0.133 0.000 1.140 307 M CB -1.040 31.430 32.600 -0.216 0.000 1.369 307 M HN 0.155 nan 8.290 nan 0.000 0.423 308 K N 0.835 121.208 120.400 -0.046 0.000 2.025 308 K HA -0.062 4.255 4.320 -0.005 0.000 0.207 308 K C 1.811 178.401 176.600 -0.018 0.000 1.049 308 K CA 1.193 57.470 56.287 -0.017 0.000 0.933 308 K CB -0.206 32.297 32.500 0.006 0.000 0.714 308 K HN 0.394 nan 8.250 nan 0.000 0.438 309 K N 0.057 120.447 120.400 -0.017 0.000 2.361 309 K HA 0.081 4.399 4.320 -0.005 0.000 0.194 309 K C 0.164 176.747 176.600 -0.029 0.000 1.032 309 K CA 0.017 56.294 56.287 -0.016 0.000 1.048 309 K CB 0.550 33.047 32.500 -0.005 0.000 0.842 309 K HN -0.064 nan 8.250 nan 0.000 0.526 310 S N 2.437 118.114 115.700 -0.038 0.000 3.791 310 S HA -0.124 4.343 4.470 -0.005 0.000 0.393 310 S C -0.649 173.930 174.600 -0.035 0.000 0.936 310 S CA 0.183 58.354 58.200 -0.049 0.000 1.234 310 S CB -1.219 61.941 63.200 -0.066 0.000 0.891 310 S HN 0.435 nan 8.310 nan 0.000 0.519 311 D N 1.358 121.750 120.400 -0.013 0.000 2.339 311 D HA 0.235 4.872 4.640 -0.005 0.000 0.241 311 D C 1.344 177.650 176.300 0.011 0.000 1.183 311 D CA -0.431 53.573 54.000 0.006 0.000 0.859 311 D CB 0.385 41.201 40.800 0.026 0.000 1.067 311 D HN 0.409 nan 8.370 nan 0.000 0.484 312 N N 3.002 121.703 118.700 0.002 0.000 2.166 312 N HA -0.179 4.558 4.740 -0.005 0.000 0.186 312 N C 1.360 176.902 175.510 0.053 0.000 1.019 312 N CA 1.205 54.255 53.050 -0.000 0.000 0.856 312 N CB 0.108 38.575 38.487 -0.033 0.000 0.993 312 N HN 0.522 nan 8.380 nan 0.000 0.426 313 Q N 0.518 120.357 119.800 0.065 0.000 2.123 313 Q HA 0.148 4.485 4.340 -0.005 0.000 0.199 313 Q C 2.152 178.215 176.000 0.105 0.000 0.966 313 Q CA 0.581 56.444 55.803 0.099 0.000 0.845 313 Q CB -0.118 28.665 28.738 0.076 0.000 0.907 313 Q HN 0.410 nan 8.270 nan 0.000 0.439 314 I N 0.126 120.750 120.570 0.089 0.000 2.252 314 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 314 I C 2.156 178.368 176.117 0.158 0.000 1.102 314 I CA 0.931 62.305 61.300 0.123 0.000 1.385 314 I CB -0.448 37.623 38.000 0.118 0.000 1.064 314 I HN 0.189 nan 8.210 nan 0.000 0.414 315 A N 0.737 123.625 122.820 0.114 0.000 1.865 315 A HA -0.266 4.052 4.320 -0.005 0.000 0.217 315 A C 1.989 179.657 177.584 0.141 0.000 1.191 315 A CA 2.262 54.364 52.037 0.109 0.000 0.623 315 A CB -0.685 18.342 19.000 0.046 0.000 0.826 315 A HN 0.354 nan 8.150 nan 0.000 0.444 316 D N -0.386 120.099 120.400 0.141 0.000 2.219 316 D HA -0.040 4.598 4.640 -0.005 0.000 0.205 316 D C 2.275 178.644 176.300 0.115 0.000 0.970 316 D CA 1.253 55.339 54.000 0.143 0.000 0.851 316 D CB -0.207 40.776 40.800 0.305 0.000 0.943 316 D HN 0.391 nan 8.370 nan 0.000 0.488 317 S N 0.615 116.434 115.700 0.198 0.000 2.348 317 S HA -0.075 4.392 4.470 -0.005 0.000 0.221 317 S C 2.221 177.108 174.600 0.479 0.000 1.033 317 S CA 0.563 58.965 58.200 0.336 0.000 1.010 317 S CB -0.276 63.075 63.200 0.252 0.000 0.891 317 S HN 0.248 nan 8.310 nan 0.000 0.442 318 L N 0.130 121.613 121.223 0.435 0.000 2.079 318 L HA -0.145 4.192 4.340 -0.005 0.000 0.210 318 L C 2.271 179.256 176.870 0.192 0.000 1.081 318 L CA 1.364 56.389 54.840 0.310 0.000 0.752 318 L CB -0.544 41.653 42.059 0.229 0.000 0.896 318 L HN 0.270 nan 8.230 nan 0.000 0.433 319 F N 1.000 120.953 119.950 0.006 0.000 2.069 319 F HA -0.243 4.281 4.527 -0.005 0.000 0.298 319 F C 2.742 178.469 175.800 -0.122 0.000 1.113 319 F CA 1.690 59.648 58.000 -0.071 0.000 1.214 319 F CB -0.173 38.769 39.000 -0.096 0.000 0.978 319 F HN -0.117 nan 8.300 nan 0.000 0.474 320 R N 0.049 120.472 120.500 -0.129 0.000 2.093 320 R HA 0.015 4.352 4.340 -0.005 0.000 0.224 320 R C 2.443 178.809 176.300 0.110 0.000 1.101 320 R CA 0.888 56.825 56.100 -0.271 0.000 0.979 320 R CB -0.871 28.939 30.300 -0.817 0.000 0.877 320 R HN 0.391 nan 8.270 nan 0.000 0.441 321 A N 1.170 124.178 122.820 0.314 0.000 1.917 321 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 321 A C 2.382 180.005 177.584 0.065 0.000 1.182 321 A CA 1.611 53.824 52.037 0.293 0.000 0.633 321 A CB -0.731 18.334 19.000 0.109 0.000 0.819 321 A HN 0.103 nan 8.150 nan 0.000 0.448 322 V N -0.307 119.558 119.914 -0.081 0.000 2.282 322 V HA -0.319 3.798 4.120 -0.005 0.000 0.249 322 V C 3.054 179.099 176.094 -0.082 0.000 1.057 322 V CA 2.293 64.499 62.300 -0.156 0.000 1.032 322 V CB -1.188 30.510 31.823 -0.209 0.000 0.645 322 V HN 0.657 nan 8.190 nan 0.000 0.447 323 A N -1.065 121.718 122.820 -0.062 0.000 1.930 323 A HA -0.190 4.128 4.320 -0.005 0.000 0.217 323 A C 2.084 179.789 177.584 0.201 0.000 1.175 323 A CA 1.723 53.794 52.037 0.058 0.000 0.627 323 A CB -0.673 18.345 19.000 0.029 0.000 0.815 323 A HN 0.534 nan 8.150 nan 0.000 0.443 324 F N 1.595 121.609 119.950 0.106 0.000 2.095 324 F HA -0.245 4.279 4.527 -0.005 0.000 0.298 324 F C 1.828 177.691 175.800 0.105 0.000 1.104 324 F CA 2.369 60.457 58.000 0.147 0.000 1.232 324 F CB -0.454 38.668 39.000 0.203 0.000 0.987 324 F HN 0.302 nan 8.300 nan 0.000 0.475 325 N N -1.766 117.013 118.700 0.132 0.000 2.300 325 N HA -0.164 4.573 4.740 -0.005 0.000 0.179 325 N C 1.570 177.048 175.510 -0.052 0.000 1.016 325 N CA 1.072 54.127 53.050 0.008 0.000 0.876 325 N CB -0.437 38.108 38.487 0.097 0.000 0.979 325 N HN 0.360 nan 8.380 nan 0.000 0.432 326 Y N -0.427 119.732 120.300 -0.236 0.000 2.286 326 Y HA -0.052 4.495 4.550 -0.005 0.000 0.293 326 Y C 0.960 176.602 175.900 -0.430 0.000 1.124 326 Y CA 1.251 59.127 58.100 -0.374 0.000 1.178 326 Y CB -0.049 38.078 38.460 -0.555 0.000 1.010 326 Y HN 0.077 nan 8.280 nan 0.000 0.536 327 Y N 0.165 120.400 120.300 -0.109 0.000 2.497 327 Y HA 0.199 4.747 4.550 -0.004 0.000 0.265 327 Y C 0.507 176.269 175.900 -0.230 0.000 1.111 327 Y CA -0.133 57.849 58.100 -0.196 0.000 1.288 327 Y CB 0.153 38.553 38.460 -0.098 0.000 1.082 327 Y HN -0.173 nan 8.280 nan 0.000 0.536 328 K N 1.508 121.787 120.400 -0.202 0.000 3.239 328 K HA -0.213 4.104 4.320 -0.005 0.000 0.270 328 K C -0.560 175.857 176.600 -0.306 0.000 1.049 328 K CA 0.739 56.797 56.287 -0.382 0.000 0.769 328 K CB -1.960 30.398 32.500 -0.236 0.000 1.305 328 K HN 0.664 nan 8.250 nan 0.000 0.469 329 R N -2.757 117.578 120.500 -0.275 0.000 2.664 329 R HA 0.457 4.794 4.340 -0.005 0.000 0.266 329 R C -3.284 173.130 176.300 0.191 0.000 1.046 329 R CA -2.087 53.989 56.100 -0.039 0.000 0.885 329 R CB 0.786 31.088 30.300 0.004 0.000 1.254 329 R HN -0.302 nan 8.270 nan 0.000 0.465 330 P HA -0.057 nan 4.420 nan 0.000 0.263 330 P C -0.946 176.547 177.300 0.321 0.000 1.168 330 P CA 0.600 63.941 63.100 0.402 0.000 0.759 330 P CB 0.519 32.361 31.700 0.238 0.000 0.782 331 A N 2.795 125.841 122.820 0.376 0.000 2.303 331 A HA 0.581 4.898 4.320 -0.005 0.000 0.320 331 A C 0.412 178.035 177.584 0.065 0.000 1.192 331 A CA -0.254 51.906 52.037 0.205 0.000 0.821 331 A CB 0.527 19.663 19.000 0.227 0.000 1.188 331 A HN 0.521 nan 8.150 nan 0.000 0.492 332 S N 1.383 117.099 115.700 0.027 0.000 2.738 332 S HA 0.625 5.092 4.470 -0.005 0.000 0.284 332 S C 0.527 175.128 174.600 0.001 0.000 1.146 332 S CA -0.355 57.867 58.200 0.037 0.000 0.997 332 S CB 0.172 63.413 63.200 0.069 0.000 1.081 332 S HN 0.434 nan 8.310 nan 0.000 0.553 333 F N 1.032 120.978 119.950 -0.007 0.000 2.186 333 F HA -0.019 4.506 4.527 -0.004 0.000 0.299 333 F C 2.680 178.536 175.800 0.093 0.000 1.090 333 F CA 1.352 59.421 58.000 0.115 0.000 1.307 333 F CB -0.656 38.394 39.000 0.083 0.000 1.019 333 F HN 0.466 nan 8.300 nan 0.000 0.489 334 Q N 0.180 120.100 119.800 0.200 0.000 2.096 334 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 334 Q C 2.298 178.297 176.000 -0.001 0.000 0.982 334 Q CA 1.390 57.248 55.803 0.091 0.000 0.850 334 Q CB -0.797 27.969 28.738 0.047 0.000 0.901 334 Q HN 0.409 nan 8.270 nan 0.000 0.422 335 L N -0.560 120.640 121.223 -0.038 0.000 2.093 335 L HA -0.084 4.253 4.340 -0.005 0.000 0.208 335 L C 2.201 178.997 176.870 -0.123 0.000 1.085 335 L CA 1.134 55.935 54.840 -0.065 0.000 0.755 335 L CB -0.849 41.194 42.059 -0.026 0.000 0.904 335 L HN 0.371 nan 8.230 nan 0.000 0.435 336 G N -0.717 107.859 108.800 -0.373 0.000 2.491 336 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.218 336 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.218 336 G C 1.558 175.899 174.900 -0.933 0.000 1.180 336 G CA 1.446 45.892 45.100 -1.089 0.000 0.774 336 G HN 0.277 nan 8.290 nan 0.000 0.562 337 T N 1.388 115.758 114.554 -0.307 0.000 2.665 337 T HA -0.115 4.233 4.350 -0.005 0.000 0.268 337 T C 2.456 177.097 174.700 -0.097 0.000 1.035 337 T CA 1.327 63.445 62.100 0.031 0.000 1.151 337 T CB -0.291 68.663 68.868 0.144 0.000 0.862 337 T HN 0.166 nan 8.240 nan 0.000 0.438 338 L N 0.548 121.737 121.223 -0.057 0.000 2.046 338 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 338 L C 2.983 179.897 176.870 0.073 0.000 1.077 338 L CA 1.279 56.126 54.840 0.011 0.000 0.747 338 L CB -0.615 41.463 42.059 0.032 0.000 0.896 338 L HN 0.243 nan 8.230 nan 0.000 0.432 339 A N -0.487 122.379 122.820 0.077 0.000 1.873 339 A HA -0.115 4.202 4.320 -0.005 0.000 0.215 339 A C 2.331 179.710 177.584 -0.341 0.000 1.186 339 A CA 1.527 53.499 52.037 -0.108 0.000 0.616 339 A CB -0.786 18.086 19.000 -0.213 0.000 0.823 339 A HN 0.162 nan 8.150 nan 0.000 0.442 340 V N 0.195 119.932 119.914 -0.296 0.000 2.343 340 V HA -0.283 3.834 4.120 -0.005 0.000 0.247 340 V C 2.462 178.385 176.094 -0.285 0.000 1.051 340 V CA 2.425 64.580 62.300 -0.242 0.000 1.036 340 V CB -0.680 31.097 31.823 -0.077 0.000 0.654 340 V HN 0.540 nan 8.190 nan 0.000 0.451 341 K N -0.022 120.155 120.400 -0.371 0.000 2.057 341 K HA -0.141 4.176 4.320 -0.005 0.000 0.206 341 K C 2.514 179.010 176.600 -0.172 0.000 1.050 341 K CA 1.570 57.546 56.287 -0.518 0.000 0.935 341 K CB -0.366 31.803 32.500 -0.553 0.000 0.715 341 K HN 0.431 nan 8.250 nan 0.000 0.439 342 S N 0.911 116.548 115.700 -0.105 0.000 2.368 342 S HA -0.101 4.366 4.470 -0.005 0.000 0.224 342 S C 1.945 176.507 174.600 -0.063 0.000 1.029 342 S CA 0.942 59.142 58.200 -0.000 0.000 0.988 342 S CB -0.166 63.121 63.200 0.146 0.000 0.838 342 S HN 0.196 nan 8.310 nan 0.000 0.462 343 I N 1.044 121.468 120.570 -0.244 0.000 2.286 343 I HA -0.096 4.071 4.170 -0.005 0.000 0.245 343 I C 2.186 178.232 176.117 -0.118 0.000 1.104 343 I CA 1.008 62.149 61.300 -0.266 0.000 1.397 343 I CB -0.209 37.520 38.000 -0.452 0.000 1.072 343 I HN 0.308 nan 8.210 nan 0.000 0.417 344 L N -0.206 120.977 121.223 -0.067 0.000 2.156 344 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 344 L C 2.568 179.450 176.870 0.021 0.000 1.095 344 L CA 1.039 55.868 54.840 -0.017 0.000 0.770 344 L CB -0.582 41.559 42.059 0.136 0.000 0.914 344 L HN 0.346 nan 8.230 nan 0.000 0.439 345 Q N 0.749 120.617 119.800 0.112 0.000 2.096 345 Q HA -0.235 4.102 4.340 -0.005 0.000 0.204 345 Q C 2.074 178.091 176.000 0.029 0.000 0.982 345 Q CA 1.569 57.430 55.803 0.095 0.000 0.850 345 Q CB 0.118 28.933 28.738 0.129 0.000 0.901 345 Q HN 0.408 nan 8.270 nan 0.000 0.422 346 K N -0.252 120.159 120.400 0.019 0.000 2.281 346 K HA -0.149 4.168 4.320 -0.005 0.000 0.203 346 K C 1.555 178.156 176.600 0.003 0.000 1.046 346 K CA 0.840 57.138 56.287 0.018 0.000 0.938 346 K CB 0.150 32.667 32.500 0.028 0.000 0.737 346 K HN 0.214 nan 8.250 nan 0.000 0.458 347 Q N -0.847 118.923 119.800 -0.050 0.000 2.280 347 Q HA 0.102 4.439 4.340 -0.005 0.000 0.201 347 Q C 0.890 176.853 176.000 -0.061 0.000 0.890 347 Q CA 0.547 56.308 55.803 -0.070 0.000 0.947 347 Q CB 1.458 29.995 28.738 -0.334 0.000 1.081 347 Q HN 0.511 nan 8.270 nan 0.000 0.502 348 G N 0.729 109.504 108.800 -0.042 0.000 2.159 348 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.227 348 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.227 348 G C 0.147 175.007 174.900 -0.066 0.000 0.986 348 G CA -0.351 44.735 45.100 -0.023 0.000 0.651 348 G HN 0.226 nan 8.290 nan 0.000 0.523 349 I N 1.279 121.772 120.570 -0.128 0.000 2.529 349 I HA 0.428 4.595 4.170 -0.005 0.000 0.284 349 I C 0.557 176.513 176.117 -0.269 0.000 1.082 349 I CA -0.378 60.779 61.300 -0.239 0.000 1.406 349 I CB 0.754 38.553 38.000 -0.336 0.000 1.405 349 I HN 0.031 nan 8.210 nan 0.000 0.548 350 R N 5.633 125.934 120.500 -0.332 0.000 2.437 350 R HA 0.320 4.657 4.340 -0.005 0.000 0.310 350 R C -0.088 175.985 176.300 -0.378 0.000 0.955 350 R CA -0.488 55.484 56.100 -0.212 0.000 0.851 350 R CB 1.020 31.268 30.300 -0.085 0.000 1.161 350 R HN 0.442 nan 8.270 nan 0.000 0.446 351 F N 0.528 120.469 119.950 -0.014 0.000 2.746 351 F HA 0.118 4.643 4.527 -0.004 0.000 0.297 351 F C 1.973 177.809 175.800 0.061 0.000 1.113 351 F CA 0.686 58.681 58.000 -0.009 0.000 1.367 351 F CB 0.060 39.017 39.000 -0.072 0.000 1.111 351 F HN 0.891 nan 8.300 nan 0.000 0.590 352 G N 1.531 110.442 108.800 0.186 0.000 2.672 352 G HA2 -0.437 3.520 3.960 -0.005 0.000 0.324 352 G HA3 -0.437 3.520 3.960 -0.005 0.000 0.324 352 G C 0.510 175.530 174.900 0.200 0.000 1.286 352 G CA 0.932 46.138 45.100 0.177 0.000 1.004 352 G HN 0.444 nan 8.290 nan 0.000 0.548 353 N N 1.003 119.863 118.700 0.266 0.000 2.378 353 N HA 0.432 5.170 4.740 -0.005 0.000 0.243 353 N C 0.167 175.645 175.510 -0.053 0.000 1.137 353 N CA 0.302 53.447 53.050 0.160 0.000 0.862 353 N CB 0.665 39.271 38.487 0.198 0.000 1.116 353 N HN 0.416 nan 8.380 nan 0.000 0.499 354 S N 0.856 116.549 115.700 -0.012 0.000 2.566 354 S HA 0.077 4.544 4.470 -0.005 0.000 0.280 354 S C 0.203 174.680 174.600 -0.205 0.000 1.343 354 S CA 0.118 58.181 58.200 -0.229 0.000 1.036 354 S CB 0.619 63.901 63.200 0.137 0.000 0.866 354 S HN 0.173 nan 8.310 nan 0.000 0.526 355 I N 3.269 123.694 120.570 -0.242 0.000 2.355 355 I HA 0.316 4.484 4.170 -0.005 0.000 0.288 355 I C -0.925 175.171 176.117 -0.035 0.000 0.999 355 I CA -0.521 60.706 61.300 -0.121 0.000 1.163 355 I CB 1.063 38.993 38.000 -0.117 0.000 1.316 355 I HN 0.354 nan 8.210 nan 0.000 0.454 356 L N 5.877 127.094 121.223 -0.010 0.000 2.301 356 L HA 0.472 4.809 4.340 -0.005 0.000 0.278 356 L C 1.032 177.966 176.870 0.107 0.000 1.022 356 L CA 0.122 54.992 54.840 0.050 0.000 0.854 356 L CB 1.464 43.536 42.059 0.021 0.000 1.226 356 L HN 0.709 nan 8.230 nan 0.000 0.429 357 A N 1.839 124.722 122.820 0.104 0.000 2.195 357 A HA 0.315 4.632 4.320 -0.005 0.000 0.210 357 A C 0.192 177.885 177.584 0.181 0.000 1.165 357 A CA 0.645 52.769 52.037 0.146 0.000 0.806 357 A CB -0.365 18.704 19.000 0.115 0.000 0.847 357 A HN 0.676 nan 8.150 nan 0.000 0.482 358 D N -4.740 115.637 120.400 -0.039 0.000 2.692 358 D HA 0.426 5.063 4.640 -0.005 0.000 0.303 358 D C 0.663 176.306 176.300 -1.094 0.000 1.278 358 D CA 0.155 53.922 54.000 -0.388 0.000 0.852 358 D CB 0.493 41.446 40.800 0.254 0.000 1.375 358 D HN -0.100 nan 8.370 nan 0.000 0.453 359 G N -1.344 106.702 108.800 -1.256 0.000 2.796 359 G HA2 0.066 4.023 3.960 -0.005 0.000 0.210 359 G HA3 0.066 4.023 3.960 -0.005 0.000 0.210 359 G C 0.926 175.712 174.900 -0.189 0.000 1.146 359 G CA 0.611 45.289 45.100 -0.702 0.000 0.779 359 G HN 0.529 nan 8.290 nan 0.000 0.535 360 S N -0.903 114.731 115.700 -0.110 0.000 2.517 360 S HA 0.364 4.831 4.470 -0.005 0.000 0.214 360 S C 1.833 176.384 174.600 -0.081 0.000 0.991 360 S CA 0.989 59.156 58.200 -0.055 0.000 0.906 360 S CB 0.198 63.383 63.200 -0.026 0.000 0.789 360 S HN 1.345 nan 8.310 nan 0.000 0.513 361 G N 1.400 110.162 108.800 -0.064 0.000 2.143 361 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.248 361 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.248 361 G C 0.511 175.340 174.900 -0.119 0.000 0.991 361 G CA 0.521 45.577 45.100 -0.075 0.000 0.689 361 G HN 0.511 nan 8.290 nan 0.000 0.522 362 L N 0.511 121.638 121.223 -0.159 0.000 2.217 362 L HA 0.152 4.489 4.340 -0.005 0.000 0.211 362 L C 2.088 178.828 176.870 -0.217 0.000 1.107 362 L CA 0.979 55.612 54.840 -0.345 0.000 0.783 362 L CB -0.223 41.329 42.059 -0.844 0.000 0.919 362 L HN 0.385 nan 8.230 nan 0.000 0.442 363 S N 0.048 115.777 115.700 0.048 0.000 2.549 363 S HA 0.021 4.488 4.470 -0.005 0.000 0.286 363 S C 1.291 175.885 174.600 -0.010 0.000 1.314 363 S CA -0.471 57.827 58.200 0.163 0.000 1.062 363 S CB 0.554 63.867 63.200 0.189 0.000 0.865 363 S HN 0.158 nan 8.310 nan 0.000 0.498 364 R N 2.700 123.155 120.500 -0.076 0.000 2.313 364 R HA 0.045 4.382 4.340 -0.005 0.000 0.199 364 R C 0.905 177.206 176.300 0.001 0.000 0.958 364 R CA 0.698 56.757 56.100 -0.067 0.000 1.047 364 R CB -0.526 29.729 30.300 -0.075 0.000 0.955 364 R HN 0.779 nan 8.270 nan 0.000 0.481 365 H N -0.886 118.194 119.070 0.016 0.000 2.548 365 H HA 0.117 4.670 4.556 -0.005 0.000 0.265 365 H C 0.073 175.385 175.328 -0.026 0.000 0.969 365 H CA -0.434 55.610 56.048 -0.007 0.000 1.155 365 H CB 0.250 30.007 29.762 -0.009 0.000 1.394 365 H HN 0.157 nan 8.280 nan 0.000 0.570 366 N N 1.456 120.207 118.700 0.086 0.000 2.458 366 N HA 0.156 4.893 4.740 -0.005 0.000 0.258 366 N C -1.118 174.385 175.510 -0.011 0.000 1.219 366 N CA 0.249 53.318 53.050 0.032 0.000 0.902 366 N CB 0.808 39.302 38.487 0.012 0.000 1.076 366 N HN 0.132 nan 8.380 nan 0.000 0.455 367 L N 2.550 123.737 121.223 -0.060 0.000 2.476 367 L HA 0.593 4.930 4.340 -0.005 0.000 0.269 367 L C -1.286 175.529 176.870 -0.091 0.000 0.965 367 L CA -0.726 54.045 54.840 -0.115 0.000 0.845 367 L CB 1.875 43.722 42.059 -0.353 0.000 1.259 367 L HN 0.252 nan 8.230 nan 0.000 0.403 368 V N 2.475 122.488 119.914 0.165 0.000 2.969 368 V HA 0.804 4.921 4.120 -0.005 0.000 0.304 368 V C -0.732 175.726 176.094 0.606 0.000 1.192 368 V CA -0.291 62.244 62.300 0.391 0.000 0.962 368 V CB 2.252 34.328 31.823 0.422 0.000 1.045 368 V HN 0.793 nan 8.190 nan 0.000 0.428 369 A N 6.762 129.950 122.820 0.614 0.000 2.354 369 A HA 0.719 5.036 4.320 -0.005 0.000 0.269 369 A C -1.753 176.031 177.584 0.333 0.000 1.109 369 A CA -1.210 51.077 52.037 0.416 0.000 0.800 369 A CB 0.598 19.712 19.000 0.190 0.000 1.045 369 A HN 0.746 nan 8.150 nan 0.000 0.489 370 P HA -0.287 nan 4.420 nan 0.000 0.218 370 P C 1.342 178.598 177.300 -0.074 0.000 1.154 370 P CA 2.375 65.337 63.100 -0.231 0.000 0.872 370 P CB 0.055 31.613 31.700 -0.237 0.000 0.790 371 K N -1.432 118.967 120.400 -0.001 0.000 2.147 371 K HA -0.076 4.241 4.320 -0.005 0.000 0.205 371 K C 1.618 178.238 176.600 0.034 0.000 1.049 371 K CA 1.798 58.087 56.287 0.003 0.000 0.936 371 K CB -1.398 31.102 32.500 -0.001 0.000 0.722 371 K HN 0.055 nan 8.250 nan 0.000 0.446 372 T N 1.436 116.043 114.554 0.089 0.000 2.777 372 T HA -0.129 4.218 4.350 -0.005 0.000 0.266 372 T C 1.706 176.523 174.700 0.194 0.000 1.040 372 T CA 1.554 63.703 62.100 0.082 0.000 1.141 372 T CB -0.196 68.746 68.868 0.124 0.000 0.868 372 T HN 0.223 nan 8.240 nan 0.000 0.444 373 M N 1.405 121.175 119.600 0.283 0.000 2.117 373 M HA 0.057 4.534 4.480 -0.005 0.000 0.262 373 M C 1.944 178.291 176.300 0.077 0.000 1.065 373 M CA 1.270 56.715 55.300 0.241 0.000 1.114 373 M CB -0.811 31.875 32.600 0.144 0.000 1.361 373 M HN 0.210 nan 8.290 nan 0.000 0.408 374 L N -0.141 121.085 121.223 0.005 0.000 2.083 374 L HA -0.135 4.202 4.340 -0.005 0.000 0.209 374 L C 2.432 179.314 176.870 0.021 0.000 1.083 374 L CA 2.320 57.138 54.840 -0.037 0.000 0.752 374 L CB -1.047 40.985 42.059 -0.045 0.000 0.899 374 L HN 0.615 nan 8.230 nan 0.000 0.433 375 S N -1.822 113.905 115.700 0.045 0.000 2.399 375 S HA -0.153 4.314 4.470 -0.005 0.000 0.231 375 S C 1.862 176.536 174.600 0.123 0.000 1.022 375 S CA 1.339 59.575 58.200 0.059 0.000 0.983 375 S CB -1.163 62.042 63.200 0.009 0.000 0.803 375 S HN 0.277 nan 8.310 nan 0.000 0.480 376 V N 2.363 122.373 119.914 0.161 0.000 2.323 376 V HA -0.068 4.049 4.120 -0.005 0.000 0.244 376 V C 2.574 178.830 176.094 0.269 0.000 1.041 376 V CA 1.589 64.036 62.300 0.246 0.000 1.025 376 V CB -0.950 31.091 31.823 0.364 0.000 0.656 376 V HN 0.460 nan 8.190 nan 0.000 0.451 377 L N -0.075 121.244 121.223 0.160 0.000 2.051 377 L HA -0.274 4.064 4.340 -0.005 0.000 0.214 377 L C 2.598 179.640 176.870 0.286 0.000 1.076 377 L CA 2.003 56.932 54.840 0.149 0.000 0.758 377 L CB -0.812 41.090 42.059 -0.261 0.000 0.890 377 L HN 0.420 nan 8.230 nan 0.000 0.433 378 E N -0.850 119.465 120.200 0.192 0.000 2.077 378 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 378 E C 2.058 178.753 176.600 0.158 0.000 0.989 378 E CA 1.432 57.937 56.400 0.175 0.000 0.800 378 E CB -0.254 29.515 29.700 0.116 0.000 0.746 378 E HN 0.451 nan 8.360 nan 0.000 0.452 379 Y N 1.483 121.836 120.300 0.089 0.000 2.128 379 Y HA -0.247 4.300 4.550 -0.004 0.000 0.284 379 Y C 1.987 177.931 175.900 0.074 0.000 1.154 379 Y CA 1.482 59.625 58.100 0.071 0.000 1.149 379 Y CB -0.176 38.332 38.460 0.080 0.000 0.976 379 Y HN -0.055 nan 8.280 nan 0.000 0.505 380 I N 0.034 120.718 120.570 0.190 0.000 2.127 380 I HA -0.395 3.773 4.170 -0.005 0.000 0.241 380 I C 2.681 178.747 176.117 -0.084 0.000 1.075 380 I CA 1.514 62.877 61.300 0.104 0.000 1.334 380 I CB -0.774 37.411 38.000 0.309 0.000 1.040 380 I HN 0.362 nan 8.210 nan 0.000 0.405 381 A N 0.420 123.187 122.820 -0.088 0.000 1.898 381 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 381 A C 2.374 179.850 177.584 -0.180 0.000 1.181 381 A CA 1.913 53.802 52.037 -0.246 0.000 0.620 381 A CB -0.544 18.321 19.000 -0.225 0.000 0.819 381 A HN 0.387 nan 8.150 nan 0.000 0.442 382 K N -0.303 120.011 120.400 -0.144 0.000 2.147 382 K HA -0.131 4.186 4.320 -0.005 0.000 0.205 382 K C 0.342 176.811 176.600 -0.218 0.000 1.049 382 K CA 1.698 57.892 56.287 -0.155 0.000 0.936 382 K CB -0.168 32.256 32.500 -0.127 0.000 0.722 382 K HN 0.525 nan 8.250 nan 0.000 0.446 383 N N 0.672 119.181 118.700 -0.318 0.000 2.321 383 N HA -0.011 4.726 4.740 -0.005 0.000 0.242 383 N C 0.338 175.698 175.510 -0.251 0.000 1.141 383 N CA -0.120 52.741 53.050 -0.314 0.000 0.864 383 N CB 0.847 39.046 38.487 -0.479 0.000 1.100 383 N HN 0.223 nan 8.380 nan 0.000 0.510 384 E N 1.332 121.403 120.200 -0.216 0.000 2.130 384 E HA -0.237 4.110 4.350 -0.005 0.000 0.196 384 E C 0.759 177.203 176.600 -0.259 0.000 0.998 384 E CA 1.608 57.890 56.400 -0.198 0.000 0.806 384 E CB -0.071 29.528 29.700 -0.168 0.000 0.738 384 E HN 0.214 nan 8.360 nan 0.000 0.459 385 D N -0.238 120.037 120.400 -0.209 0.000 2.218 385 D HA -0.114 4.523 4.640 -0.005 0.000 0.204 385 D C 1.466 177.549 176.300 -0.363 0.000 0.976 385 D CA 1.085 54.971 54.000 -0.191 0.000 0.853 385 D CB 0.038 40.784 40.800 -0.091 0.000 0.939 385 D HN 0.353 nan 8.370 nan 0.000 0.481 386 K N -0.633 119.552 120.400 -0.359 0.000 2.287 386 K HA 0.214 4.531 4.320 -0.005 0.000 0.199 386 K C 2.110 178.475 176.600 -0.392 0.000 1.061 386 K CA -0.000 56.100 56.287 -0.311 0.000 0.976 386 K CB 0.509 32.922 32.500 -0.145 0.000 0.898 386 K HN 0.044 nan 8.250 nan 0.000 0.492 387 L N 0.349 121.371 121.223 -0.335 0.000 2.209 387 L HA 0.027 4.365 4.340 -0.005 0.000 0.207 387 L C 0.038 176.841 176.870 -0.112 0.000 1.094 387 L CA 0.362 55.112 54.840 -0.151 0.000 0.790 387 L CB -0.477 41.555 42.059 -0.044 0.000 0.932 387 L HN 0.340 nan 8.230 nan 0.000 0.447 388 H N -0.456 118.625 119.070 0.019 0.000 2.713 388 H HA -0.173 4.380 4.556 -0.005 0.000 0.311 388 H C 1.118 176.484 175.328 0.063 0.000 1.175 388 H CA 0.618 56.683 56.048 0.028 0.000 1.143 388 H CB -1.857 27.923 29.762 0.030 0.000 1.434 388 H HN 0.370 nan 8.280 nan 0.000 0.418 389 L N -0.676 120.634 121.223 0.146 0.000 2.529 389 L HA 0.005 4.342 4.340 -0.005 0.000 0.223 389 L C 2.429 179.476 176.870 0.296 0.000 1.113 389 L CA 0.029 54.997 54.840 0.212 0.000 0.861 389 L CB -0.110 42.095 42.059 0.244 0.000 1.012 389 L HN 0.161 nan 8.230 nan 0.000 0.461 390 M N 0.213 119.910 119.600 0.162 0.000 2.159 390 M HA -0.200 4.277 4.480 -0.005 0.000 0.263 390 M C 2.103 178.529 176.300 0.210 0.000 1.063 390 M CA 1.651 57.005 55.300 0.091 0.000 1.110 390 M CB -0.821 31.691 32.600 -0.146 0.000 1.374 390 M HN 0.394 nan 8.290 nan 0.000 0.411 391 E N -0.160 120.136 120.200 0.160 0.000 2.478 391 E HA -0.103 4.244 4.350 -0.005 0.000 0.198 391 E C 1.437 178.134 176.600 0.161 0.000 1.046 391 E CA 1.509 57.990 56.400 0.136 0.000 0.870 391 E CB -0.556 29.198 29.700 0.090 0.000 0.818 391 E HN 0.577 nan 8.360 nan 0.000 0.527 392 T N -1.525 113.149 114.554 0.200 0.000 3.067 392 T HA 0.041 4.388 4.350 -0.005 0.000 0.261 392 T C 0.488 175.229 174.700 0.068 0.000 1.110 392 T CA -0.345 61.817 62.100 0.103 0.000 1.113 392 T CB -0.547 68.341 68.868 0.034 0.000 0.917 392 T HN 0.054 nan 8.240 nan 0.000 0.499 393 F N 2.865 122.856 119.950 0.068 0.000 2.518 393 F HA 0.351 4.875 4.527 -0.005 0.000 0.359 393 F C -2.014 173.817 175.800 0.051 0.000 1.118 393 F CA -2.481 55.560 58.000 0.069 0.000 1.287 393 F CB 0.159 39.225 39.000 0.109 0.000 1.132 393 F HN -0.035 nan 8.300 nan 0.000 0.587 394 P HA 0.061 nan 4.420 nan 0.000 0.267 394 P C -0.612 176.768 177.300 0.133 0.000 1.200 394 P CA 0.351 63.517 63.100 0.109 0.000 0.772 394 P CB 0.477 32.218 31.700 0.070 0.000 0.855 395 I N 1.539 122.163 120.570 0.089 0.000 2.378 395 I HA 0.392 4.559 4.170 -0.005 0.000 0.291 395 I C 0.439 176.585 176.117 0.048 0.000 0.992 395 I CA -1.151 60.195 61.300 0.077 0.000 1.154 395 I CB 1.656 39.695 38.000 0.065 0.000 1.315 395 I HN 0.298 nan 8.210 nan 0.000 0.448 396 A N 4.529 127.372 122.820 0.039 0.000 2.548 396 A HA 0.391 4.708 4.320 -0.005 0.000 0.247 396 A C 1.363 178.950 177.584 0.005 0.000 1.067 396 A CA 0.724 52.767 52.037 0.011 0.000 0.757 396 A CB -0.488 18.506 19.000 -0.010 0.000 0.996 396 A HN 1.301 nan 8.150 nan 0.000 0.504 397 G N 1.081 109.881 108.800 -0.000 0.000 2.180 397 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.263 397 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.263 397 G C 0.621 175.523 174.900 0.003 0.000 0.989 397 G CA 0.814 45.912 45.100 -0.003 0.000 0.692 397 G HN 1.328 nan 8.290 nan 0.000 0.526 398 V N -0.360 119.561 119.914 0.011 0.000 3.029 398 V HA 0.355 4.472 4.120 -0.005 0.000 0.230 398 V C 0.773 176.877 176.094 0.016 0.000 1.254 398 V CA 1.652 63.960 62.300 0.014 0.000 1.276 398 V CB 0.639 32.474 31.823 0.021 0.000 1.080 398 V HN 0.683 nan 8.190 nan 0.000 0.495 399 D N -1.851 118.563 120.400 0.023 0.000 2.759 399 D HA 0.529 5.166 4.640 -0.005 0.000 0.321 399 D C 0.468 176.782 176.300 0.023 0.000 1.267 399 D CA 0.175 54.187 54.000 0.021 0.000 0.933 399 D CB 0.888 41.703 40.800 0.025 0.000 1.431 399 D HN 0.600 nan 8.370 nan 0.000 0.504 400 G N -0.571 108.240 108.800 0.017 0.000 2.598 400 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.269 400 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.269 400 G C 0.924 175.828 174.900 0.006 0.000 1.289 400 G CA 1.566 46.673 45.100 0.012 0.000 0.926 400 G HN 1.476 nan 8.290 nan 0.000 0.567 401 T N -1.029 113.526 114.554 0.003 0.000 3.160 401 T HA 0.253 4.600 4.350 -0.005 0.000 0.257 401 T C 1.855 176.559 174.700 0.005 0.000 1.147 401 T CA 1.648 63.746 62.100 -0.003 0.000 1.064 401 T CB -0.306 68.555 68.868 -0.012 0.000 0.949 401 T HN 1.487 nan 8.240 nan 0.000 0.526 402 I N -0.733 119.846 120.570 0.015 0.000 3.654 402 I HA 0.418 4.585 4.170 -0.005 0.000 0.337 402 I C 1.464 177.585 176.117 0.007 0.000 1.568 402 I CA -0.604 60.703 61.300 0.012 0.000 1.115 402 I CB 0.002 38.013 38.000 0.019 0.000 1.300 402 I HN 0.100 nan 8.210 nan 0.000 0.471 403 S N 0.563 116.266 115.700 0.005 0.000 2.428 403 S HA 0.073 4.540 4.470 -0.005 0.000 0.230 403 S C 1.551 176.149 174.600 -0.004 0.000 1.014 403 S CA 0.810 59.012 58.200 0.003 0.000 0.957 403 S CB -0.238 62.963 63.200 0.002 0.000 0.784 403 S HN 0.611 nan 8.310 nan 0.000 0.499 404 G N 0.788 109.584 108.800 -0.007 0.000 3.863 404 G HA2 0.335 4.292 3.960 -0.005 0.000 0.290 404 G HA3 0.335 4.292 3.960 -0.005 0.000 0.290 404 G C 0.018 174.911 174.900 -0.013 0.000 1.018 404 G CA -0.845 44.248 45.100 -0.011 0.000 0.824 404 G HN 0.366 nan 8.290 nan 0.000 0.507 405 R N 0.853 121.346 120.500 -0.011 0.000 2.343 405 R HA 0.345 4.683 4.340 -0.005 0.000 0.326 405 R C 1.699 177.991 176.300 -0.014 0.000 1.055 405 R CA 0.529 56.623 56.100 -0.012 0.000 0.961 405 R CB 0.524 30.820 30.300 -0.007 0.000 0.978 405 R HN 0.022 nan 8.270 nan 0.000 0.443 406 G N 2.738 111.529 108.800 -0.015 0.000 2.448 406 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.219 406 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.219 406 G C 1.125 176.020 174.900 -0.008 0.000 1.127 406 G CA 0.550 45.642 45.100 -0.014 0.000 0.766 406 G HN 0.746 nan 8.290 nan 0.000 0.552 407 G N 0.280 109.082 108.800 0.003 0.000 2.511 407 G HA2 0.065 4.022 3.960 -0.005 0.000 0.217 407 G HA3 0.065 4.022 3.960 -0.005 0.000 0.217 407 G C 1.414 176.314 174.900 0.000 0.000 1.133 407 G CA 0.186 45.297 45.100 0.018 0.000 0.792 407 G HN 0.437 nan 8.290 nan 0.000 0.539 408 L N 0.867 122.076 121.223 -0.023 0.000 2.728 408 L HA 0.252 4.589 4.340 -0.005 0.000 0.238 408 L C 1.327 178.171 176.870 -0.043 0.000 1.143 408 L CA -0.237 54.573 54.840 -0.050 0.000 0.937 408 L CB 0.432 42.442 42.059 -0.081 0.000 1.225 408 L HN 0.211 nan 8.230 nan 0.000 0.507 409 I N -4.314 116.236 120.570 -0.034 0.000 3.875 409 I HA 0.252 4.419 4.170 -0.005 0.000 0.329 409 I C 0.581 176.676 176.117 -0.037 0.000 1.295 409 I CA -0.407 60.874 61.300 -0.031 0.000 1.129 409 I CB -0.760 37.226 38.000 -0.023 0.000 1.008 409 I HN -0.139 nan 8.210 nan 0.000 0.413 410 S N 1.306 116.977 115.700 -0.048 0.000 2.648 410 S HA 0.672 5.139 4.470 -0.005 0.000 0.305 410 S C -2.584 171.965 174.600 -0.085 0.000 1.094 410 S CA -1.020 57.146 58.200 -0.057 0.000 0.983 410 S CB 1.526 64.695 63.200 -0.053 0.000 1.101 410 S HN 0.010 nan 8.310 nan 0.000 0.514 411 P HA 0.126 nan 4.420 nan 0.000 0.267 411 P C -2.041 175.143 177.300 -0.193 0.000 1.200 411 P CA -0.794 62.225 63.100 -0.136 0.000 0.772 411 P CB -0.007 31.634 31.700 -0.098 0.000 0.855 412 P HA 0.139 nan 4.420 nan 0.000 0.253 412 P C 0.459 177.530 177.300 -0.381 0.000 1.459 412 P CA 0.415 63.220 63.100 -0.491 0.000 0.908 412 P CB 0.132 31.104 31.700 -1.213 0.000 1.470 413 L N -1.265 119.825 121.223 -0.222 0.000 2.221 413 L HA 0.131 4.468 4.340 -0.005 0.000 0.202 413 L C 1.325 178.155 176.870 -0.067 0.000 1.074 413 L CA 0.124 54.891 54.840 -0.121 0.000 0.795 413 L CB -0.441 41.563 42.059 -0.091 0.000 0.960 413 L HN -0.179 nan 8.230 nan 0.000 0.458 414 V N 2.258 122.134 119.914 -0.064 0.000 2.694 414 V HA -0.099 4.018 4.120 -0.005 0.000 0.306 414 V C 0.808 176.891 176.094 -0.019 0.000 1.054 414 V CA 0.485 62.763 62.300 -0.036 0.000 1.161 414 V CB 0.220 32.022 31.823 -0.037 0.000 0.916 414 V HN 0.582 nan 8.190 nan 0.000 0.490 415 K N 2.777 123.178 120.400 0.001 0.000 3.274 415 K HA -0.245 4.072 4.320 -0.005 0.000 0.300 415 K C 0.680 177.298 176.600 0.030 0.000 1.230 415 K CA 1.211 57.508 56.287 0.015 0.000 0.884 415 K CB -1.402 31.104 32.500 0.010 0.000 1.242 415 K HN 0.821 nan 8.250 nan 0.000 0.467 416 N N 0.293 119.013 118.700 0.035 0.000 3.013 416 N HA 0.008 4.745 4.740 -0.005 0.000 0.250 416 N C -0.253 175.313 175.510 0.093 0.000 0.997 416 N CA 0.533 53.624 53.050 0.068 0.000 1.052 416 N CB 0.658 39.188 38.487 0.072 0.000 1.663 416 N HN -0.042 nan 8.380 nan 0.000 0.641 417 V N 4.011 123.971 119.914 0.077 0.000 2.557 417 V HA 0.128 4.245 4.120 -0.005 0.000 0.301 417 V C 0.677 176.839 176.094 0.112 0.000 1.026 417 V CA 0.126 62.489 62.300 0.105 0.000 1.137 417 V CB -0.470 31.339 31.823 -0.023 0.000 0.917 417 V HN 0.324 nan 8.190 nan 0.000 0.484 418 I N 2.479 123.145 120.570 0.160 0.000 2.569 418 I HA 0.994 5.162 4.170 -0.005 0.000 0.296 418 I C -0.360 175.873 176.117 0.193 0.000 1.028 418 I CA -0.759 60.643 61.300 0.171 0.000 1.082 418 I CB 2.160 40.260 38.000 0.167 0.000 1.264 418 I HN 0.655 nan 8.210 nan 0.000 0.429 419 A N 4.375 127.357 122.820 0.269 0.000 2.555 419 A HA 0.570 4.887 4.320 -0.005 0.000 0.297 419 A C -1.317 176.425 177.584 0.263 0.000 1.060 419 A CA -0.789 51.406 52.037 0.263 0.000 0.710 419 A CB 1.623 20.750 19.000 0.212 0.000 1.282 419 A HN 0.764 nan 8.150 nan 0.000 0.399 420 K N 1.431 121.979 120.400 0.246 0.000 2.276 420 K HA 0.578 4.895 4.320 -0.005 0.000 0.283 420 K C 0.481 177.114 176.600 0.055 0.000 1.044 420 K CA 0.613 56.920 56.287 0.033 0.000 0.944 420 K CB 0.521 32.954 32.500 -0.111 0.000 1.012 420 K HN 0.864 nan 8.250 nan 0.000 0.472 421 T N 0.303 114.871 114.554 0.024 0.000 2.927 421 T HA 0.756 5.103 4.350 -0.005 0.000 0.281 421 T C 0.266 174.963 174.700 -0.005 0.000 0.998 421 T CA -0.816 61.306 62.100 0.037 0.000 1.019 421 T CB 1.651 70.532 68.868 0.022 0.000 1.061 421 T HN 0.540 nan 8.240 nan 0.000 0.518 422 G N 0.076 108.873 108.800 -0.004 0.000 2.719 422 G HA2 0.566 4.523 3.960 -0.005 0.000 0.298 422 G HA3 0.566 4.523 3.960 -0.005 0.000 0.298 422 G C -1.268 173.545 174.900 -0.145 0.000 1.433 422 G CA -0.812 44.238 45.100 -0.084 0.000 1.034 422 G HN 0.807 nan 8.290 nan 0.000 0.517 423 S N 0.691 116.251 115.700 -0.233 0.000 2.548 423 S HA 0.785 5.252 4.470 -0.005 0.000 0.276 423 S C -0.554 173.796 174.600 -0.416 0.000 1.129 423 S CA -0.569 57.395 58.200 -0.393 0.000 0.931 423 S CB 1.605 64.629 63.200 -0.295 0.000 1.068 423 S HN 0.609 nan 8.310 nan 0.000 0.480 424 L N 0.962 121.889 121.223 -0.494 0.000 2.397 424 L HA 0.577 4.915 4.340 -0.005 0.000 0.251 424 L C -0.294 176.342 176.870 -0.390 0.000 1.064 424 L CA -1.263 53.343 54.840 -0.390 0.000 0.859 424 L CB 1.337 43.215 42.059 -0.301 0.000 1.468 424 L HN 0.535 nan 8.230 nan 0.000 0.411 425 K N 0.562 120.809 120.400 -0.255 0.000 2.466 425 K HA 0.164 4.481 4.320 -0.005 0.000 0.278 425 K C 0.869 177.385 176.600 -0.140 0.000 1.048 425 K CA 1.321 57.515 56.287 -0.156 0.000 1.088 425 K CB -0.119 32.326 32.500 -0.092 0.000 0.884 425 K HN 0.787 nan 8.250 nan 0.000 0.478 426 G N 2.055 110.809 108.800 -0.076 0.000 2.195 426 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.246 426 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.246 426 G C -0.322 174.529 174.900 -0.082 0.000 0.984 426 G CA 0.091 45.199 45.100 0.014 0.000 0.633 426 G HN 0.557 nan 8.290 nan 0.000 0.525 427 V N 0.313 119.957 119.914 -0.449 0.000 2.638 427 V HA 0.723 4.840 4.120 -0.005 0.000 0.306 427 V C -1.063 174.488 176.094 -0.905 0.000 1.052 427 V CA -0.918 61.122 62.300 -0.434 0.000 0.885 427 V CB 1.738 33.370 31.823 -0.319 0.000 0.999 427 V HN 0.275 nan 8.190 nan 0.000 0.424 428 Y N 3.404 123.654 120.300 -0.083 0.000 2.317 428 Y HA 0.560 5.107 4.550 -0.004 0.000 0.325 428 Y C 0.018 175.944 175.900 0.043 0.000 1.066 428 Y CA -0.805 57.245 58.100 -0.084 0.000 1.203 428 Y CB 1.631 39.970 38.460 -0.201 0.000 1.127 428 Y HN 0.602 nan 8.280 nan 0.000 0.451 429 N N 3.172 121.970 118.700 0.164 0.000 2.328 429 N HA 0.738 5.475 4.740 -0.005 0.000 0.299 429 N C -1.389 174.270 175.510 0.247 0.000 1.179 429 N CA -0.709 52.499 53.050 0.263 0.000 0.793 429 N CB 2.445 41.080 38.487 0.247 0.000 1.366 429 N HN 0.484 nan 8.380 nan 0.000 0.493 430 L N 0.354 121.764 121.223 0.311 0.000 2.409 430 L HA 0.878 5.215 4.340 -0.005 0.000 0.262 430 L C -0.891 176.148 176.870 0.281 0.000 0.992 430 L CA -0.984 54.028 54.840 0.288 0.000 0.817 430 L CB 2.181 44.451 42.059 0.352 0.000 1.350 430 L HN 0.616 nan 8.230 nan 0.000 0.411 431 A N 1.364 124.268 122.820 0.139 0.000 2.437 431 A HA 0.948 5.265 4.320 -0.005 0.000 0.293 431 A C -0.378 177.010 177.584 -0.328 0.000 1.038 431 A CA 0.250 52.231 52.037 -0.093 0.000 0.708 431 A CB 1.851 20.832 19.000 -0.031 0.000 1.251 431 A HN 0.913 nan 8.150 nan 0.000 0.409 432 G N 0.288 108.411 108.800 -1.127 0.000 2.498 432 G HA2 0.593 4.550 3.960 -0.005 0.000 0.181 432 G HA3 0.593 4.550 3.960 -0.005 0.000 0.181 432 G C -1.563 172.150 174.900 -1.978 0.000 1.169 432 G CA -0.302 44.015 45.100 -1.305 0.000 0.992 432 G HN 0.911 nan 8.290 nan 0.000 0.490 433 F N 0.193 119.701 119.950 -0.736 0.000 2.645 433 F HA 0.850 5.374 4.527 -0.005 0.000 0.310 433 F C 0.273 176.139 175.800 0.109 0.000 1.102 433 F CA -0.729 57.092 58.000 -0.299 0.000 0.952 433 F CB 2.504 41.322 39.000 -0.304 0.000 1.326 433 F HN 0.782 nan 8.300 nan 0.000 0.456 434 M N -0.743 119.098 119.600 0.402 0.000 2.833 434 M HA 0.646 5.123 4.480 -0.005 0.000 0.270 434 M C -1.864 174.571 176.300 0.226 0.000 1.209 434 M CA -0.681 54.807 55.300 0.313 0.000 0.826 434 M CB 2.239 35.053 32.600 0.357 0.000 1.657 434 M HN 0.384 nan 8.290 nan 0.000 0.492 435 T N 2.552 117.219 114.554 0.189 0.000 2.795 435 T HA 0.440 4.787 4.350 -0.005 0.000 0.282 435 T C -0.160 174.619 174.700 0.132 0.000 0.980 435 T CA -0.604 61.577 62.100 0.135 0.000 1.012 435 T CB 0.660 69.596 68.868 0.114 0.000 0.936 435 T HN 0.762 nan 8.240 nan 0.000 0.457 436 N N 1.926 120.620 118.700 -0.011 0.000 2.418 436 N HA 0.400 5.137 4.740 -0.005 0.000 0.283 436 N C 1.397 176.559 175.510 -0.581 0.000 1.267 436 N CA -0.505 52.379 53.050 -0.277 0.000 0.975 436 N CB 0.001 38.387 38.487 -0.170 0.000 1.167 436 N HN 0.453 nan 8.380 nan 0.000 0.581 437 A N -0.468 121.741 122.820 -1.018 0.000 2.070 437 A HA -0.100 4.217 4.320 -0.005 0.000 0.220 437 A C 1.875 179.300 177.584 -0.265 0.000 1.159 437 A CA 0.951 52.550 52.037 -0.730 0.000 0.656 437 A CB -0.581 18.082 19.000 -0.561 0.000 0.800 437 A HN 0.685 nan 8.150 nan 0.000 0.453 438 R N -1.490 118.890 120.500 -0.201 0.000 2.310 438 R HA 0.213 4.550 4.340 -0.005 0.000 0.202 438 R C 1.225 177.489 176.300 -0.061 0.000 0.933 438 R CA 0.494 56.534 56.100 -0.100 0.000 1.054 438 R CB -0.032 30.224 30.300 -0.073 0.000 0.985 438 R HN 0.642 nan 8.270 nan 0.000 0.489 439 G N 1.622 110.385 108.800 -0.063 0.000 2.143 439 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.249 439 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.249 439 G C -0.281 174.612 174.900 -0.013 0.000 0.981 439 G CA 0.007 45.094 45.100 -0.021 0.000 0.665 439 G HN 0.384 nan 8.290 nan 0.000 0.528 440 E N 0.384 120.573 120.200 -0.019 0.000 2.283 440 E HA 0.520 4.867 4.350 -0.005 0.000 0.271 440 E C 0.147 176.761 176.600 0.023 0.000 1.031 440 E CA -0.756 55.644 56.400 0.000 0.000 0.868 440 E CB 0.788 30.489 29.700 0.001 0.000 1.094 440 E HN 0.007 nan 8.360 nan 0.000 0.401 441 K N 1.450 121.869 120.400 0.032 0.000 2.234 441 K HA 0.309 4.626 4.320 -0.005 0.000 0.282 441 K C -0.777 175.887 176.600 0.106 0.000 1.039 441 K CA -0.433 55.892 56.287 0.064 0.000 0.928 441 K CB 1.226 33.741 32.500 0.025 0.000 1.039 441 K HN 0.205 nan 8.250 nan 0.000 0.470 442 V N 2.197 122.210 119.914 0.166 0.000 2.417 442 V HA 0.442 4.559 4.120 -0.005 0.000 0.291 442 V C -0.029 176.209 176.094 0.239 0.000 1.024 442 V CA -1.050 61.362 62.300 0.186 0.000 0.861 442 V CB 1.590 33.529 31.823 0.193 0.000 0.985 442 V HN 0.845 nan 8.190 nan 0.000 0.436 443 A N 5.586 128.487 122.820 0.136 0.000 2.306 443 A HA 0.989 5.306 4.320 -0.005 0.000 0.314 443 A C -0.792 176.739 177.584 -0.087 0.000 1.164 443 A CA -0.312 51.642 52.037 -0.139 0.000 0.822 443 A CB 0.633 19.551 19.000 -0.137 0.000 1.130 443 A HN 1.039 nan 8.150 nan 0.000 0.496 444 F N -0.443 119.384 119.950 -0.205 0.000 2.645 444 F HA 0.752 5.277 4.527 -0.005 0.000 0.310 444 F C -1.230 174.488 175.800 -0.136 0.000 1.102 444 F CA -1.366 56.570 58.000 -0.107 0.000 0.952 444 F CB 1.314 40.331 39.000 0.029 0.000 1.326 444 F HN 0.314 nan 8.300 nan 0.000 0.456 445 V N 1.997 121.989 119.914 0.129 0.000 2.623 445 V HA 0.475 4.592 4.120 -0.005 0.000 0.304 445 V C -1.203 174.893 176.094 0.003 0.000 1.054 445 V CA -0.540 61.733 62.300 -0.046 0.000 0.882 445 V CB 1.654 33.269 31.823 -0.347 0.000 1.002 445 V HN 0.929 nan 8.190 nan 0.000 0.424 446 Q N 4.389 124.259 119.800 0.117 0.000 2.339 446 Q HA 0.553 4.890 4.340 -0.005 0.000 0.268 446 Q C -2.159 174.018 176.000 0.296 0.000 1.027 446 Q CA -0.535 55.394 55.803 0.211 0.000 0.759 446 Q CB 1.357 30.334 28.738 0.399 0.000 1.244 446 Q HN 0.550 nan 8.270 nan 0.000 0.464 447 F N 4.425 124.480 119.950 0.176 0.000 2.426 447 F HA 0.540 5.064 4.527 -0.004 0.000 0.348 447 F C -0.071 175.795 175.800 0.110 0.000 1.124 447 F CA -1.276 56.798 58.000 0.124 0.000 1.008 447 F CB 1.163 40.226 39.000 0.105 0.000 1.139 447 F HN 0.441 nan 8.300 nan 0.000 0.452 448 I N 4.455 125.192 120.570 0.279 0.000 2.406 448 I HA 0.370 4.537 4.170 -0.005 0.000 0.290 448 I C -0.559 175.640 176.117 0.137 0.000 0.999 448 I CA -0.493 60.914 61.300 0.178 0.000 1.124 448 I CB 1.570 39.664 38.000 0.156 0.000 1.289 448 I HN 0.461 nan 8.210 nan 0.000 0.441 449 N N 2.800 121.572 118.700 0.119 0.000 2.469 449 N HA 0.562 5.299 4.740 -0.005 0.000 0.286 449 N C 0.463 176.034 175.510 0.102 0.000 1.275 449 N CA 0.008 53.104 53.050 0.077 0.000 0.790 449 N CB 1.801 40.316 38.487 0.046 0.000 1.446 449 N HN 0.788 nan 8.380 nan 0.000 0.501 450 G N -0.401 108.450 108.800 0.084 0.000 2.168 450 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.257 450 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.257 450 G C -0.465 174.508 174.900 0.121 0.000 0.997 450 G CA 0.396 45.545 45.100 0.082 0.000 0.708 450 G HN 0.600 nan 8.290 nan 0.000 0.520 451 Y N 1.196 121.530 120.300 0.056 0.000 2.436 451 Y HA 0.532 5.079 4.550 -0.005 0.000 0.343 451 Y C 0.350 176.299 175.900 0.082 0.000 1.008 451 Y CA 0.241 58.394 58.100 0.089 0.000 1.241 451 Y CB 1.071 39.661 38.460 0.217 0.000 1.153 451 Y HN 0.235 nan 8.280 nan 0.000 0.521 452 S N 3.616 119.314 115.700 -0.003 0.000 2.619 452 S HA 0.303 4.770 4.470 -0.005 0.000 0.280 452 S C 0.065 174.614 174.600 -0.086 0.000 1.150 452 S CA -0.102 58.121 58.200 0.038 0.000 0.978 452 S CB 0.885 64.098 63.200 0.021 0.000 1.041 452 S HN 0.824 nan 8.310 nan 0.000 0.485 453 T N 0.796 115.341 114.554 -0.015 0.000 3.091 453 T HA 0.618 4.965 4.350 -0.005 0.000 0.277 453 T C 0.730 175.425 174.700 -0.008 0.000 0.996 453 T CA 0.310 62.380 62.100 -0.050 0.000 0.897 453 T CB 0.338 69.183 68.868 -0.038 0.000 1.109 453 T HN 0.998 nan 8.240 nan 0.000 0.534 454 G N 1.321 110.128 108.800 0.012 0.000 2.494 454 G HA2 0.489 4.447 3.960 -0.005 0.000 0.308 454 G HA3 0.489 4.447 3.960 -0.005 0.000 0.308 454 G C -1.953 172.957 174.900 0.017 0.000 1.263 454 G CA -0.283 44.824 45.100 0.011 0.000 0.840 454 G HN 0.323 nan 8.290 nan 0.000 0.479 455 D N -0.541 119.867 120.400 0.015 0.000 2.433 455 D HA 0.341 4.978 4.640 -0.005 0.000 0.255 455 D C 1.779 178.092 176.300 0.021 0.000 1.226 455 D CA -0.662 53.348 54.000 0.016 0.000 1.015 455 D CB 0.392 41.200 40.800 0.012 0.000 1.091 455 D HN 0.158 nan 8.370 nan 0.000 0.527 456 L N -0.323 120.911 121.223 0.019 0.000 1.978 456 L HA -0.208 4.129 4.340 -0.005 0.000 0.218 456 L C 2.203 179.080 176.870 0.012 0.000 1.075 456 L CA 2.085 56.934 54.840 0.016 0.000 0.767 456 L CB -1.069 40.997 42.059 0.012 0.000 0.890 456 L HN 0.478 nan 8.230 nan 0.000 0.434 457 E N -0.904 119.302 120.200 0.010 0.000 2.511 457 E HA 0.032 4.380 4.350 -0.005 0.000 0.196 457 E C 0.605 177.211 176.600 0.011 0.000 1.066 457 E CA 0.007 56.412 56.400 0.008 0.000 0.871 457 E CB 0.033 29.737 29.700 0.007 0.000 0.863 457 E HN 0.227 nan 8.360 nan 0.000 0.520 458 S N 1.370 117.079 115.700 0.015 0.000 2.580 458 S HA 0.101 4.568 4.470 -0.005 0.000 0.274 458 S C -0.222 174.392 174.600 0.023 0.000 1.329 458 S CA -0.684 57.526 58.200 0.017 0.000 1.036 458 S CB 0.409 63.621 63.200 0.019 0.000 0.919 458 S HN 0.115 nan 8.310 nan 0.000 0.515 459 K N 1.980 122.391 120.400 0.018 0.000 2.395 459 K HA 0.123 4.440 4.320 -0.005 0.000 0.283 459 K C -0.014 176.606 176.600 0.034 0.000 1.068 459 K CA 0.147 56.446 56.287 0.020 0.000 1.039 459 K CB -0.638 31.868 32.500 0.010 0.000 0.924 459 K HN 0.200 nan 8.250 nan 0.000 0.468 460 T N 3.839 118.425 114.554 0.053 0.000 2.928 460 T HA 0.011 4.359 4.350 -0.005 0.000 0.305 460 T C -0.097 174.640 174.700 0.062 0.000 1.035 460 T CA -0.182 61.973 62.100 0.091 0.000 1.145 460 T CB 0.189 69.145 68.868 0.147 0.000 0.963 460 T HN 0.461 nan 8.240 nan 0.000 0.545 461 K N 3.431 123.884 120.400 0.089 0.000 2.316 461 K HA 0.208 4.525 4.320 -0.005 0.000 0.289 461 K C 1.214 177.864 176.600 0.084 0.000 1.070 461 K CA -0.175 56.146 56.287 0.057 0.000 0.928 461 K CB 0.737 33.257 32.500 0.033 0.000 1.039 461 K HN 0.459 nan 8.250 nan 0.000 0.480 462 R N 2.031 122.532 120.500 0.001 0.000 2.290 462 R HA 0.055 4.392 4.340 -0.005 0.000 0.197 462 R C 1.752 178.051 176.300 -0.003 0.000 0.913 462 R CA 0.417 56.481 56.100 -0.060 0.000 1.040 462 R CB 0.175 30.390 30.300 -0.140 0.000 0.992 462 R HN 0.662 nan 8.270 nan 0.000 0.500 463 A N 2.759 125.589 122.820 0.016 0.000 1.892 463 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 463 A C -0.443 177.168 177.584 0.046 0.000 1.188 463 A CA 1.339 53.387 52.037 0.019 0.000 0.631 463 A CB -1.313 17.693 19.000 0.010 0.000 0.822 463 A HN 0.127 nan 8.150 nan 0.000 0.447 464 P HA -0.134 nan 4.420 nan 0.000 0.216 464 P C 1.638 179.033 177.300 0.158 0.000 1.150 464 P CA 0.892 64.042 63.100 0.083 0.000 0.837 464 P CB -0.083 31.627 31.700 0.017 0.000 0.786 465 L N -0.561 120.774 121.223 0.186 0.000 2.046 465 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 465 L C 2.160 179.104 176.870 0.124 0.000 1.077 465 L CA 1.782 56.702 54.840 0.133 0.000 0.747 465 L CB -1.142 40.820 42.059 -0.162 0.000 0.896 465 L HN -0.199 nan 8.230 nan 0.000 0.432 466 V N -0.398 119.550 119.914 0.057 0.000 2.287 466 V HA -0.355 3.762 4.120 -0.005 0.000 0.248 466 V C 2.577 178.708 176.094 0.061 0.000 1.053 466 V CA 2.187 64.514 62.300 0.044 0.000 1.027 466 V CB -0.730 31.100 31.823 0.012 0.000 0.646 466 V HN 0.564 nan 8.190 nan 0.000 0.447 467 Q N -1.244 118.597 119.800 0.069 0.000 2.079 467 Q HA -0.203 4.134 4.340 -0.005 0.000 0.200 467 Q C 2.184 178.224 176.000 0.068 0.000 0.974 467 Q CA 2.030 57.865 55.803 0.054 0.000 0.840 467 Q CB -0.276 28.495 28.738 0.054 0.000 0.898 467 Q HN 0.693 nan 8.270 nan 0.000 0.430 468 F N 1.945 121.894 119.950 -0.001 0.000 2.102 468 F HA -0.196 4.328 4.527 -0.004 0.000 0.298 468 F C 1.865 177.645 175.800 -0.033 0.000 1.105 468 F CA 1.667 59.656 58.000 -0.019 0.000 1.239 468 F CB -0.018 38.989 39.000 0.011 0.000 0.991 468 F HN 0.012 nan 8.300 nan 0.000 0.474 469 E N 0.096 120.325 120.200 0.048 0.000 2.047 469 E HA -0.247 4.101 4.350 -0.005 0.000 0.191 469 E C 2.366 178.955 176.600 -0.019 0.000 0.987 469 E CA 1.099 57.508 56.400 0.016 0.000 0.799 469 E CB -0.386 29.468 29.700 0.257 0.000 0.752 469 E HN 0.389 nan 8.360 nan 0.000 0.449 470 R N 1.059 121.555 120.500 -0.007 0.000 2.096 470 R HA -0.205 4.132 4.340 -0.005 0.000 0.240 470 R C 1.807 178.042 176.300 -0.107 0.000 1.139 470 R CA 1.874 57.957 56.100 -0.029 0.000 0.952 470 R CB -0.136 30.150 30.300 -0.024 0.000 0.854 470 R HN 0.138 nan 8.270 nan 0.000 0.436 471 N N 0.866 119.458 118.700 -0.180 0.000 2.106 471 N HA -0.171 4.566 4.740 -0.005 0.000 0.188 471 N C 1.749 177.046 175.510 -0.354 0.000 1.029 471 N CA 1.078 53.992 53.050 -0.227 0.000 0.848 471 N CB -0.496 37.869 38.487 -0.204 0.000 1.007 471 N HN 0.199 nan 8.380 nan 0.000 0.423 472 L N 0.477 121.318 121.223 -0.635 0.000 2.017 472 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 472 L C 1.728 178.149 176.870 -0.748 0.000 1.073 472 L CA 1.612 55.954 54.840 -0.829 0.000 0.745 472 L CB -0.977 40.289 42.059 -1.322 0.000 0.894 472 L HN 0.081 nan 8.230 nan 0.000 0.432 473 Y N -0.198 119.918 120.300 -0.306 0.000 2.314 473 Y HA -0.094 4.453 4.550 -0.005 0.000 0.293 473 Y C 2.599 178.430 175.900 -0.114 0.000 1.129 473 Y CA 1.201 59.150 58.100 -0.253 0.000 1.201 473 Y CB -0.823 37.468 38.460 -0.281 0.000 0.999 473 Y HN 0.320 nan 8.280 nan 0.000 0.541 474 N N 0.352 119.030 118.700 -0.037 0.000 2.120 474 N HA -0.167 4.570 4.740 -0.005 0.000 0.188 474 N C 1.576 177.109 175.510 0.038 0.000 1.024 474 N CA 1.429 54.484 53.050 0.008 0.000 0.852 474 N CB -0.113 38.354 38.487 -0.034 0.000 1.003 474 N HN 0.438 nan 8.380 nan 0.000 0.424 475 E N 1.132 121.296 120.200 -0.060 0.000 2.110 475 E HA -0.094 4.253 4.350 -0.005 0.000 0.193 475 E C 2.276 178.889 176.600 0.022 0.000 0.988 475 E CA 0.460 56.847 56.400 -0.022 0.000 0.804 475 E CB -0.305 29.343 29.700 -0.087 0.000 0.745 475 E HN 0.417 nan 8.360 nan 0.000 0.458 476 L N -0.205 120.991 121.223 -0.045 0.000 2.109 476 L HA -0.154 4.183 4.340 -0.005 0.000 0.207 476 L C 2.539 179.469 176.870 0.100 0.000 1.086 476 L CA 0.850 55.683 54.840 -0.011 0.000 0.760 476 L CB -0.455 41.560 42.059 -0.073 0.000 0.910 476 L HN 0.086 nan 8.230 nan 0.000 0.437 477 Y N 1.233 121.542 120.300 0.014 0.000 2.165 477 Y HA -0.284 4.263 4.550 -0.005 0.000 0.286 477 Y C 2.428 178.356 175.900 0.047 0.000 1.155 477 Y CA 1.736 59.858 58.100 0.037 0.000 1.164 477 Y CB 0.012 38.486 38.460 0.024 0.000 0.978 477 Y HN 0.009 nan 8.280 nan 0.000 0.513 478 K N -1.347 119.122 120.400 0.114 0.000 2.243 478 K HA -0.096 4.222 4.320 -0.005 0.000 0.201 478 K C 0.595 177.212 176.600 0.029 0.000 1.051 478 K CA 0.132 56.448 56.287 0.048 0.000 0.970 478 K CB -0.265 32.295 32.500 0.101 0.000 0.755 478 K HN 0.204 nan 8.250 nan 0.000 0.465 479 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 479 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 479 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 479 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758