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 2vgi_1_B DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPAAMA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTGI XXXXXXXXXX XXXXXXVLVT XXXXXXXXXX ANTVXXDYPN DATA SEQUENCE IVXXXXXXXX IYIDDGLISL VVXXXXXXXX VTXVENGGVX XXXKGVNLPX DATA SEQUENCE XXXXLPGLSE QDVRDLRFGV EHGVDIVFAS FVRKASDVAA VRAALGPEGH DATA SEQUENCE GIKIISKIEN HEGVKRFDEI LEVSDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNLAGKP VVCATQMLES MITKPRPTRA ETSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGNFPVE AVKMQHAIAR EAEAAVYHRQ LFEELRRAAP LSRDPTEVTA DATA SEQUENCE IGAVEAAFKC CAAAIIVLTT TGRSAQLLSW YRPRAAVIAV TRSAQAARQV DATA SEQUENCE HLCRGVFPLL YREPPEAIWA DDVDRRVQFG IESGKLRGFL RVGDLVIVVT DATA SEQUENCE GWRPGSGYTN IMRVLSI 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 57 Q HA 0.000 nan 4.340 nan 0.000 0.214 57 Q C 0.000 176.012 176.000 0.019 0.000 1.003 57 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 57 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 58 Q N 0.051 119.866 119.800 0.026 0.000 2.448 58 Q HA 0.414 4.706 4.340 -0.080 0.000 0.192 58 Q C -0.503 175.521 176.000 0.039 0.000 1.001 58 Q CA -0.650 55.169 55.803 0.027 0.000 1.018 58 Q CB 0.443 29.197 28.738 0.026 0.000 1.290 58 Q HN 0.503 nan 8.270 nan 0.000 0.517 59 Q N 0.897 120.722 119.800 0.043 0.000 2.301 59 Q HA -0.363 3.929 4.340 -0.080 0.000 0.332 59 Q C -0.729 175.320 176.000 0.080 0.000 1.214 59 Q CA 0.559 56.399 55.803 0.062 0.000 1.008 59 Q CB -1.545 27.235 28.738 0.070 0.000 1.272 59 Q HN 0.435 nan 8.270 nan 0.000 0.466 60 Q N -2.327 117.506 119.800 0.056 0.000 2.461 60 Q HA -0.258 4.034 4.340 -0.080 0.000 0.264 60 Q C 0.781 176.836 176.000 0.091 0.000 1.085 60 Q CA 1.228 57.063 55.803 0.052 0.000 1.006 60 Q CB -1.274 27.495 28.738 0.052 0.000 1.437 60 Q HN 0.495 nan 8.270 nan 0.000 0.514 61 L N 0.308 121.584 121.223 0.089 0.000 2.013 61 L HA -0.140 4.152 4.340 -0.080 0.000 0.212 61 L C -0.323 176.606 176.870 0.099 0.000 1.073 61 L CA 2.742 57.645 54.840 0.105 0.000 0.753 61 L CB -1.962 40.146 42.059 0.081 0.000 0.890 61 L HN 0.222 nan 8.230 nan 0.000 0.432 62 P HA -0.156 nan 4.420 nan 0.000 0.214 62 P C 1.592 178.931 177.300 0.065 0.000 1.163 62 P CA 2.044 65.174 63.100 0.050 0.000 0.883 62 P CB -0.137 31.574 31.700 0.018 0.000 0.788 63 A N -0.157 122.684 122.820 0.036 0.000 2.024 63 A HA -0.101 4.171 4.320 -0.080 0.000 0.220 63 A C 2.241 179.995 177.584 0.284 0.000 1.164 63 A CA 1.926 53.974 52.037 0.020 0.000 0.643 63 A CB -1.546 17.331 19.000 -0.205 0.000 0.806 63 A HN 0.222 nan 8.150 nan 0.000 0.451 64 A N -0.975 122.012 122.820 0.277 0.000 2.167 64 A HA 0.114 4.386 4.320 -0.080 0.000 0.214 64 A C 1.776 179.552 177.584 0.319 0.000 1.151 64 A CA 1.231 53.491 52.037 0.370 0.000 0.735 64 A CB -0.292 18.887 19.000 0.298 0.000 0.802 64 A HN 0.481 nan 8.150 nan 0.000 0.467 65 M N -0.455 119.283 119.600 0.231 0.000 2.356 65 M HA 0.326 4.758 4.480 -0.080 0.000 0.262 65 M C 0.783 177.191 176.300 0.180 0.000 1.097 65 M CA -0.019 55.387 55.300 0.178 0.000 0.991 65 M CB -0.966 31.701 32.600 0.111 0.000 1.450 65 M HN 0.291 nan 8.290 nan 0.000 0.495 66 A N 1.397 124.347 122.820 0.218 0.000 2.407 66 A HA 0.132 4.404 4.320 -0.080 0.000 0.248 66 A C 0.838 178.544 177.584 0.204 0.000 1.082 66 A CA -0.114 52.011 52.037 0.148 0.000 0.785 66 A CB 0.383 19.428 19.000 0.074 0.000 1.020 66 A HN 0.391 nan 8.150 nan 0.000 0.489 67 D N -0.190 120.291 120.400 0.135 0.000 2.224 67 D HA -0.034 4.558 4.640 -0.080 0.000 0.205 67 D C 0.890 177.300 176.300 0.183 0.000 0.965 67 D CA 1.919 56.005 54.000 0.144 0.000 0.852 67 D CB 0.117 40.967 40.800 0.083 0.000 0.947 67 D HN 0.764 nan 8.370 nan 0.000 0.494 68 T N -3.948 110.687 114.554 0.135 0.000 2.838 68 T HA 0.248 4.550 4.350 -0.080 0.000 0.292 68 T C 0.625 175.330 174.700 0.009 0.000 1.113 68 T CA -0.888 61.297 62.100 0.141 0.000 1.008 68 T CB 1.238 70.162 68.868 0.092 0.000 1.259 68 T HN -0.092 nan 8.240 nan 0.000 0.520 69 F N 0.254 120.119 119.950 -0.142 0.000 2.134 69 F HA -0.014 4.497 4.527 -0.026 0.000 0.299 69 F C 1.955 177.662 175.800 -0.155 0.000 1.097 69 F CA 1.152 58.962 58.000 -0.317 0.000 1.264 69 F CB -0.063 38.863 39.000 -0.125 0.000 1.001 69 F HN 0.486 nan 8.300 nan 0.000 0.479 70 L N 1.072 122.203 121.223 -0.152 0.000 1.994 70 L HA -0.230 4.062 4.340 -0.080 0.000 0.208 70 L C 2.411 179.146 176.870 -0.226 0.000 1.071 70 L CA 2.368 57.075 54.840 -0.222 0.000 0.745 70 L CB -1.121 40.890 42.059 -0.080 0.000 0.892 70 L HN 0.342 nan 8.230 nan 0.000 0.431 71 E N -1.779 118.341 120.200 -0.133 0.000 2.110 71 E HA -0.343 3.959 4.350 -0.080 0.000 0.193 71 E C 2.175 178.694 176.600 -0.136 0.000 0.988 71 E CA 1.332 57.671 56.400 -0.102 0.000 0.804 71 E CB -0.227 29.449 29.700 -0.041 0.000 0.745 71 E HN 0.759 nan 8.360 nan 0.000 0.458 72 H N 0.627 119.510 119.070 -0.312 0.000 2.267 72 H HA -0.149 4.356 4.556 -0.086 0.000 0.297 72 H C 2.079 177.199 175.328 -0.346 0.000 1.080 72 H CA 2.413 58.242 56.048 -0.365 0.000 1.278 72 H CB -0.380 28.985 29.762 -0.660 0.000 1.365 72 H HN 0.156 nan 8.280 nan 0.000 0.489 73 L N -0.395 120.486 121.223 -0.571 0.000 1.989 73 L HA -0.261 4.031 4.340 -0.080 0.000 0.211 73 L C 2.866 179.526 176.870 -0.351 0.000 1.071 73 L CA 1.392 55.914 54.840 -0.530 0.000 0.749 73 L CB -0.912 40.855 42.059 -0.486 0.000 0.890 73 L HN 0.480 nan 8.230 nan 0.000 0.431 74 C N 0.019 119.160 119.300 -0.265 0.000 2.397 74 C HA -0.204 4.208 4.460 -0.080 0.000 0.282 74 C C 2.542 177.434 174.990 -0.163 0.000 1.252 74 C CA 0.817 59.730 59.018 -0.175 0.000 1.811 74 C CB -1.119 26.544 27.740 -0.128 0.000 2.027 74 C HN 0.451 nan 8.230 nan 0.000 0.503 75 L N -0.618 120.483 121.223 -0.204 0.000 2.616 75 L HA 0.213 4.505 4.340 -0.080 0.000 0.229 75 L C 0.682 177.449 176.870 -0.171 0.000 1.110 75 L CA -0.149 54.596 54.840 -0.159 0.000 0.884 75 L CB -0.233 41.756 42.059 -0.116 0.000 1.115 75 L HN 0.283 nan 8.230 nan 0.000 0.481 76 L N 1.020 122.100 121.223 -0.238 0.000 2.543 76 L HA -0.040 4.252 4.340 -0.080 0.000 0.285 76 L C -0.022 176.781 176.870 -0.111 0.000 1.236 76 L CA 0.692 55.420 54.840 -0.187 0.000 0.871 76 L CB 0.063 41.998 42.059 -0.207 0.000 1.121 76 L HN 0.019 nan 8.230 nan 0.000 0.501 77 D N 2.506 122.860 120.400 -0.076 0.000 2.620 77 D HA 0.227 4.819 4.640 -0.080 0.000 0.252 77 D C 0.634 176.911 176.300 -0.038 0.000 1.207 77 D CA -0.535 53.435 54.000 -0.050 0.000 0.884 77 D CB 1.597 42.376 40.800 -0.035 0.000 1.262 77 D HN 0.452 nan 8.370 nan 0.000 0.552 78 I N -0.270 120.278 120.570 -0.036 0.000 2.916 78 I HA 0.054 4.176 4.170 -0.080 0.000 0.267 78 I C 0.271 176.377 176.117 -0.019 0.000 1.263 78 I CA 0.710 61.993 61.300 -0.027 0.000 1.471 78 I CB 0.189 38.172 38.000 -0.027 0.000 1.089 78 I HN 0.003 nan 8.210 nan 0.000 0.468 79 D N 1.031 121.421 120.400 -0.017 0.000 2.424 79 D HA 0.090 4.682 4.640 -0.080 0.000 0.220 79 D C 0.558 176.854 176.300 -0.006 0.000 1.150 79 D CA 0.288 54.281 54.000 -0.011 0.000 0.831 79 D CB 0.649 41.443 40.800 -0.010 0.000 0.981 79 D HN 0.191 nan 8.370 nan 0.000 0.500 80 S N 1.662 117.358 115.700 -0.007 0.000 3.489 80 S HA 0.044 4.466 4.470 -0.080 0.000 0.227 80 S C 0.134 174.737 174.600 0.005 0.000 1.360 80 S CA -0.595 57.605 58.200 0.000 0.000 0.934 80 S CB -0.198 63.001 63.200 -0.001 0.000 1.410 80 S HN -0.083 nan 8.310 nan 0.000 0.483 81 E N 4.173 124.377 120.200 0.006 0.000 2.829 81 E HA 0.029 4.331 4.350 -0.080 0.000 0.264 81 E C -2.109 174.501 176.600 0.016 0.000 0.922 81 E CA -1.338 55.068 56.400 0.009 0.000 0.960 81 E CB -0.309 29.397 29.700 0.011 0.000 0.918 81 E HN 0.438 nan 8.360 nan 0.000 0.497 82 P HA 0.132 nan 4.420 nan 0.000 0.273 82 P C -0.311 177.006 177.300 0.028 0.000 1.250 82 P CA -0.332 62.782 63.100 0.022 0.000 0.793 82 P CB 0.715 32.422 31.700 0.011 0.000 1.011 83 V N 0.208 120.143 119.914 0.035 0.000 3.161 83 V HA 0.549 4.621 4.120 -0.080 0.000 0.263 83 V C -0.781 175.334 176.094 0.035 0.000 0.838 83 V CA 0.044 62.367 62.300 0.039 0.000 1.057 83 V CB 0.564 32.407 31.823 0.033 0.000 0.943 83 V HN 0.934 nan 8.190 nan 0.000 0.500 84 A N 2.725 125.570 122.820 0.042 0.000 2.590 84 A HA 0.916 5.188 4.320 -0.080 0.000 0.294 84 A C -0.431 177.173 177.584 0.034 0.000 1.046 84 A CA 0.050 52.087 52.037 0.000 0.000 0.684 84 A CB 1.249 20.252 19.000 0.006 0.000 1.279 84 A HN 1.670 nan 8.150 nan 0.000 0.415 85 A N 1.045 123.814 122.820 -0.085 0.000 2.425 85 A HA 0.585 4.857 4.320 -0.080 0.000 0.249 85 A C 0.700 178.413 177.584 0.215 0.000 1.084 85 A CA 0.306 52.387 52.037 0.073 0.000 0.781 85 A CB -0.061 18.737 19.000 -0.336 0.000 1.019 85 A HN 1.578 nan 8.150 nan 0.000 0.490 86 R N 1.188 121.869 120.500 0.302 0.000 2.543 86 R HA 0.327 4.619 4.340 -0.080 0.000 0.277 86 R C 0.355 176.796 176.300 0.235 0.000 1.074 86 R CA 0.582 56.812 56.100 0.217 0.000 1.076 86 R CB 0.495 30.907 30.300 0.186 0.000 0.993 86 R HN 0.578 nan 8.270 nan 0.000 0.459 87 S N 0.537 116.327 115.700 0.151 0.000 2.540 87 S HA 0.059 4.481 4.470 -0.080 0.000 0.222 87 S C -0.010 174.592 174.600 0.004 0.000 1.008 87 S CA -0.429 57.814 58.200 0.072 0.000 0.939 87 S CB 0.280 63.559 63.200 0.132 0.000 0.865 87 S HN 0.669 nan 8.310 nan 0.000 0.499 88 T N 3.301 117.878 114.554 0.038 0.000 2.884 88 T HA 0.406 4.708 4.350 -0.080 0.000 0.298 88 T C 0.180 174.885 174.700 0.009 0.000 0.998 88 T CA -0.127 61.987 62.100 0.023 0.000 1.124 88 T CB 1.147 70.035 68.868 0.034 0.000 0.931 88 T HN 0.183 nan 8.240 nan 0.000 0.531 89 S N 1.970 117.667 115.700 -0.005 0.000 2.603 89 S HA 0.451 4.873 4.470 -0.080 0.000 0.268 89 S C 0.217 174.804 174.600 -0.020 0.000 1.317 89 S CA -0.664 57.518 58.200 -0.031 0.000 1.012 89 S CB 0.288 63.479 63.200 -0.014 0.000 0.926 89 S HN 0.499 nan 8.310 nan 0.000 0.539 90 I N 2.205 122.745 120.570 -0.049 0.000 2.389 90 I HA 0.401 4.523 4.170 -0.080 0.000 0.288 90 I C -0.879 175.223 176.117 -0.026 0.000 0.999 90 I CA -0.356 60.930 61.300 -0.023 0.000 1.129 90 I CB 1.309 39.299 38.000 -0.017 0.000 1.288 90 I HN 0.417 nan 8.210 nan 0.000 0.444 91 I N 5.830 126.405 120.570 0.008 0.000 2.321 91 I HA 0.520 4.642 4.170 -0.080 0.000 0.291 91 I C 0.194 176.332 176.117 0.036 0.000 0.998 91 I CA -0.153 61.173 61.300 0.044 0.000 1.227 91 I CB 1.555 39.599 38.000 0.075 0.000 1.368 91 I HN 0.601 nan 8.210 nan 0.000 0.466 92 A N 4.524 127.370 122.820 0.044 0.000 2.342 92 A HA 0.732 5.004 4.320 -0.080 0.000 0.323 92 A C -0.238 177.385 177.584 0.066 0.000 1.125 92 A CA -0.474 51.589 52.037 0.043 0.000 0.785 92 A CB 1.055 20.073 19.000 0.031 0.000 1.221 92 A HN 0.582 nan 8.150 nan 0.000 0.463 93 T N 3.450 118.044 114.554 0.066 0.000 2.806 93 T HA 0.388 4.690 4.350 -0.080 0.000 0.290 93 T C 0.305 175.054 174.700 0.082 0.000 0.966 93 T CA -0.078 62.074 62.100 0.087 0.000 1.060 93 T CB 0.193 69.112 68.868 0.085 0.000 0.927 93 T HN 0.401 nan 8.240 nan 0.000 0.485 94 I N 3.333 123.962 120.570 0.099 0.000 2.441 94 I HA 0.539 4.661 4.170 -0.080 0.000 0.287 94 I C 0.969 177.164 176.117 0.130 0.000 1.049 94 I CA 0.105 61.462 61.300 0.096 0.000 1.381 94 I CB 0.534 38.589 38.000 0.092 0.000 1.409 94 I HN 0.772 nan 8.210 nan 0.000 0.523 95 G N 6.593 115.456 108.800 0.105 0.000 2.663 95 G HA2 0.498 4.410 3.960 -0.080 0.000 0.299 95 G HA3 0.498 4.410 3.960 -0.080 0.000 0.299 95 G C -2.574 172.381 174.900 0.092 0.000 1.372 95 G CA -0.493 44.680 45.100 0.121 0.000 0.781 95 G HN 0.253 nan 8.290 nan 0.000 0.491 96 P HA -0.115 nan 4.420 nan 0.000 0.215 96 P C 2.078 179.391 177.300 0.022 0.000 1.157 96 P CA 2.445 65.581 63.100 0.059 0.000 0.874 96 P CB 0.041 31.759 31.700 0.031 0.000 0.790 97 A N -0.386 122.440 122.820 0.009 0.000 2.125 97 A HA -0.093 4.179 4.320 -0.080 0.000 0.219 97 A C 1.630 179.213 177.584 -0.001 0.000 1.156 97 A CA 1.898 53.930 52.037 -0.009 0.000 0.671 97 A CB -1.025 17.965 19.000 -0.017 0.000 0.794 97 A HN 0.372 nan 8.150 nan 0.000 0.459 98 S N -2.623 113.086 115.700 0.015 0.000 2.794 98 S HA 0.435 4.857 4.470 -0.080 0.000 0.244 98 S C 0.547 175.156 174.600 0.015 0.000 1.045 98 S CA -0.311 57.898 58.200 0.017 0.000 1.114 98 S CB 0.172 63.387 63.200 0.026 0.000 1.085 98 S HN 0.461 nan 8.310 nan 0.000 0.488 99 R N 1.697 122.198 120.500 0.002 0.000 2.195 99 R HA 0.222 4.514 4.340 -0.080 0.000 0.197 99 R C 1.009 177.294 176.300 -0.025 0.000 0.990 99 R CA 0.858 56.945 56.100 -0.022 0.000 1.048 99 R CB 0.157 30.425 30.300 -0.053 0.000 0.997 99 R HN 0.592 nan 8.270 nan 0.000 0.502 100 S N -0.440 115.250 115.700 -0.017 0.000 2.566 100 S HA -0.032 4.390 4.470 -0.080 0.000 0.280 100 S C 1.388 175.986 174.600 -0.003 0.000 1.343 100 S CA -0.454 57.737 58.200 -0.014 0.000 1.036 100 S CB 1.400 64.594 63.200 -0.010 0.000 0.866 100 S HN -0.014 nan 8.310 nan 0.000 0.526 101 V N 2.162 122.074 119.914 -0.003 0.000 2.427 101 V HA -0.066 4.006 4.120 -0.080 0.000 0.248 101 V C 2.686 178.788 176.094 0.013 0.000 1.051 101 V CA 1.816 64.120 62.300 0.007 0.000 1.048 101 V CB -0.967 30.857 31.823 0.001 0.000 0.666 101 V HN 0.831 nan 8.190 nan 0.000 0.456 102 E N 0.208 120.411 120.200 0.005 0.000 2.047 102 E HA -0.206 4.097 4.350 -0.080 0.000 0.191 102 E C 2.288 178.901 176.600 0.022 0.000 0.987 102 E CA 1.120 57.525 56.400 0.008 0.000 0.799 102 E CB -0.281 29.419 29.700 -0.000 0.000 0.752 102 E HN 0.460 nan 8.360 nan 0.000 0.449 103 R N 0.406 120.916 120.500 0.017 0.000 2.080 103 R HA -0.150 4.142 4.340 -0.080 0.000 0.236 103 R C 2.319 178.639 176.300 0.034 0.000 1.137 103 R CA 1.008 57.121 56.100 0.021 0.000 0.943 103 R CB -0.477 29.829 30.300 0.011 0.000 0.846 103 R HN 0.070 nan 8.270 nan 0.000 0.431 104 L N 1.379 122.623 121.223 0.034 0.000 1.963 104 L HA -0.263 4.029 4.340 -0.080 0.000 0.220 104 L C 2.049 178.966 176.870 0.079 0.000 1.076 104 L CA 1.976 56.844 54.840 0.047 0.000 0.772 104 L CB -1.213 40.873 42.059 0.045 0.000 0.892 104 L HN 0.257 nan 8.230 nan 0.000 0.435 105 K N -0.514 119.949 120.400 0.106 0.000 2.066 105 K HA -0.305 3.967 4.320 -0.080 0.000 0.221 105 K C 1.951 178.657 176.600 0.176 0.000 1.056 105 K CA 2.372 58.771 56.287 0.186 0.000 0.950 105 K CB -0.323 32.237 32.500 0.100 0.000 0.726 105 K HN 0.434 nan 8.250 nan 0.000 0.456 106 E N 0.158 120.419 120.200 0.101 0.000 2.077 106 E HA -0.170 4.132 4.350 -0.080 0.000 0.193 106 E C 2.115 178.744 176.600 0.049 0.000 0.989 106 E CA 1.430 57.877 56.400 0.078 0.000 0.800 106 E CB -0.040 29.692 29.700 0.055 0.000 0.746 106 E HN 0.322 nan 8.360 nan 0.000 0.452 107 M N 0.335 119.957 119.600 0.038 0.000 2.229 107 M HA -0.143 4.289 4.480 -0.080 0.000 0.264 107 M C 2.209 178.495 176.300 -0.023 0.000 1.063 107 M CA 0.987 56.294 55.300 0.012 0.000 1.114 107 M CB -0.176 32.433 32.600 0.016 0.000 1.387 107 M HN 0.157 nan 8.290 nan 0.000 0.420 108 I N 0.462 121.015 120.570 -0.028 0.000 2.113 108 I HA -0.303 3.819 4.170 -0.080 0.000 0.238 108 I C 2.213 178.237 176.117 -0.155 0.000 1.070 108 I CA 1.669 62.900 61.300 -0.115 0.000 1.332 108 I CB -0.936 36.964 38.000 -0.167 0.000 1.044 108 I HN 0.327 nan 8.210 nan 0.000 0.402 109 K N 0.918 121.254 120.400 -0.106 0.000 2.160 109 K HA -0.173 4.099 4.320 -0.080 0.000 0.206 109 K C 2.047 178.590 176.600 -0.094 0.000 1.047 109 K CA 1.560 57.791 56.287 -0.094 0.000 0.930 109 K CB -0.214 32.306 32.500 0.033 0.000 0.720 109 K HN 0.362 nan 8.250 nan 0.000 0.450 110 A N -0.113 122.664 122.820 -0.071 0.000 2.119 110 A HA 0.102 4.374 4.320 -0.080 0.000 0.216 110 A C 1.500 178.981 177.584 -0.171 0.000 1.152 110 A CA 1.282 53.271 52.037 -0.080 0.000 0.708 110 A CB -0.027 18.962 19.000 -0.017 0.000 0.805 110 A HN 0.445 nan 8.150 nan 0.000 0.460 111 G N -2.180 106.514 108.800 -0.176 0.000 2.227 111 G HA2 -0.151 3.761 3.960 -0.080 0.000 0.168 111 G HA3 -0.151 3.761 3.960 -0.080 0.000 0.168 111 G C 0.251 175.067 174.900 -0.139 0.000 1.006 111 G CA 0.017 44.994 45.100 -0.205 0.000 0.684 111 G HN 0.458 nan 8.290 nan 0.000 0.489 112 M N 0.638 120.172 119.600 -0.111 0.000 2.246 112 M HA 0.252 4.684 4.480 -0.080 0.000 0.327 112 M C 1.122 177.318 176.300 -0.174 0.000 1.090 112 M CA 1.600 56.838 55.300 -0.103 0.000 1.087 112 M CB 0.185 32.745 32.600 -0.066 0.000 1.587 112 M HN 0.273 nan 8.290 nan 0.000 0.444 113 N N 2.733 121.308 118.700 -0.208 0.000 2.324 113 N HA 0.379 5.071 4.740 -0.080 0.000 0.235 113 N C -0.911 174.449 175.510 -0.252 0.000 1.162 113 N CA -0.173 52.641 53.050 -0.395 0.000 0.834 113 N CB 0.866 38.954 38.487 -0.664 0.000 1.354 113 N HN 0.445 nan 8.380 nan 0.000 0.471 114 I N 0.952 121.455 120.570 -0.112 0.000 2.534 114 I HA 0.551 4.673 4.170 -0.080 0.000 0.288 114 I C -1.107 175.026 176.117 0.027 0.000 1.077 114 I CA -0.988 60.301 61.300 -0.017 0.000 1.051 114 I CB 2.054 40.086 38.000 0.053 0.000 1.234 114 I HN -0.049 nan 8.210 nan 0.000 0.425 115 A N 6.440 129.281 122.820 0.035 0.000 2.306 115 A HA 0.731 5.004 4.320 -0.080 0.000 0.314 115 A C -0.377 177.265 177.584 0.097 0.000 1.164 115 A CA -0.538 51.534 52.037 0.059 0.000 0.822 115 A CB 1.061 20.088 19.000 0.046 0.000 1.130 115 A HN 0.808 nan 8.150 nan 0.000 0.496 116 R N 2.533 123.110 120.500 0.128 0.000 2.437 116 R HA 0.584 4.876 4.340 -0.080 0.000 0.310 116 R C -1.497 174.891 176.300 0.146 0.000 0.955 116 R CA -0.506 55.702 56.100 0.180 0.000 0.851 116 R CB 0.743 31.187 30.300 0.241 0.000 1.161 116 R HN 0.729 nan 8.270 nan 0.000 0.446 117 L N 3.650 124.954 121.223 0.135 0.000 2.292 117 L HA 0.345 4.637 4.340 -0.080 0.000 0.284 117 L C -0.051 176.882 176.870 0.105 0.000 1.065 117 L CA -0.862 54.015 54.840 0.063 0.000 0.806 117 L CB 1.259 43.339 42.059 0.035 0.000 1.175 117 L HN 0.569 nan 8.230 nan 0.000 0.431 118 N N 2.393 121.126 118.700 0.054 0.000 2.589 118 N HA 0.191 4.883 4.740 -0.080 0.000 0.232 118 N C 0.148 175.693 175.510 0.057 0.000 1.015 118 N CA -0.348 52.782 53.050 0.133 0.000 0.931 118 N CB 0.433 39.033 38.487 0.190 0.000 1.150 118 N HN 0.345 nan 8.380 nan 0.000 0.512 119 F N 1.178 121.089 119.950 -0.066 0.000 2.773 119 F HA 0.038 4.517 4.527 -0.080 0.000 0.299 119 F C 2.135 177.944 175.800 0.016 0.000 1.204 119 F CA 0.303 58.290 58.000 -0.020 0.000 1.454 119 F CB -0.050 38.908 39.000 -0.071 0.000 1.117 119 F HN 0.453 nan 8.300 nan 0.000 0.590 120 S N -1.677 114.063 115.700 0.067 0.000 2.481 120 S HA -0.039 4.383 4.470 -0.080 0.000 0.231 120 S C 0.378 174.724 174.600 -0.424 0.000 0.996 120 S CA 0.622 58.726 58.200 -0.159 0.000 0.942 120 S CB -0.230 62.828 63.200 -0.236 0.000 0.768 120 S HN 0.281 nan 8.310 nan 0.000 0.520 121 H N -0.540 118.539 119.070 0.015 0.000 2.806 121 H HA 0.507 5.015 4.556 -0.080 0.000 0.367 121 H C 0.248 175.463 175.328 -0.189 0.000 1.136 121 H CA -0.102 55.894 56.048 -0.086 0.000 1.178 121 H CB 1.409 31.102 29.762 -0.115 0.000 1.718 121 H HN 0.296 nan 8.280 nan 0.000 0.540 122 G N 1.568 110.239 108.800 -0.216 0.000 2.895 122 G HA2 -0.166 3.746 3.960 -0.080 0.000 0.686 122 G HA3 -0.166 3.746 3.960 -0.080 0.000 0.686 122 G C 0.075 174.766 174.900 -0.349 0.000 1.108 122 G CA -0.268 44.502 45.100 -0.551 0.000 0.761 122 G HN 0.831 nan 8.290 nan 0.000 0.611 123 S N 0.955 116.502 115.700 -0.254 0.000 2.606 123 S HA 0.361 4.783 4.470 -0.080 0.000 0.257 123 S C 1.309 175.903 174.600 -0.010 0.000 1.327 123 S CA 0.682 58.816 58.200 -0.110 0.000 0.984 123 S CB 0.792 63.958 63.200 -0.057 0.000 0.941 123 S HN 0.776 nan 8.310 nan 0.000 0.576 124 H N 0.911 119.938 119.070 -0.072 0.000 2.357 124 H HA 0.052 4.560 4.556 -0.080 0.000 0.301 124 H C 2.035 177.365 175.328 0.004 0.000 1.082 124 H CA 1.885 57.851 56.048 -0.137 0.000 1.342 124 H CB -0.697 29.067 29.762 0.004 0.000 1.389 124 H HN 0.728 nan 8.280 nan 0.000 0.511 125 E N 0.018 120.346 120.200 0.213 0.000 2.097 125 E HA -0.223 4.079 4.350 -0.080 0.000 0.196 125 E C 2.115 178.769 176.600 0.090 0.000 1.000 125 E CA 1.223 57.724 56.400 0.168 0.000 0.804 125 E CB -0.711 29.060 29.700 0.118 0.000 0.740 125 E HN 0.591 nan 8.360 nan 0.000 0.454 126 Y N 0.590 120.821 120.300 -0.116 0.000 2.181 126 Y HA -0.250 4.252 4.550 -0.080 0.000 0.288 126 Y C 2.198 177.941 175.900 -0.261 0.000 1.146 126 Y CA 1.910 59.867 58.100 -0.237 0.000 1.164 126 Y CB -0.028 38.197 38.460 -0.392 0.000 0.982 126 Y HN 0.175 nan 8.280 nan 0.000 0.515 127 H N -0.582 118.471 119.070 -0.028 0.000 2.470 127 H HA 0.086 4.594 4.556 -0.080 0.000 0.289 127 H C 2.345 177.683 175.328 0.017 0.000 1.033 127 H CA 0.869 56.853 56.048 -0.107 0.000 1.331 127 H CB -0.611 28.978 29.762 -0.288 0.000 1.414 127 H HN 0.517 nan 8.280 nan 0.000 0.545 128 A N 1.274 124.227 122.820 0.221 0.000 1.940 128 A HA -0.210 4.062 4.320 -0.080 0.000 0.219 128 A C 2.288 179.904 177.584 0.053 0.000 1.176 128 A CA 1.800 53.933 52.037 0.160 0.000 0.631 128 A CB -0.365 18.769 19.000 0.223 0.000 0.814 128 A HN 0.432 nan 8.150 nan 0.000 0.446 129 E N -0.467 119.717 120.200 -0.026 0.000 2.150 129 E HA -0.084 4.218 4.350 -0.080 0.000 0.193 129 E C 2.286 178.836 176.600 -0.084 0.000 0.985 129 E CA 1.071 57.425 56.400 -0.077 0.000 0.814 129 E CB -0.062 29.532 29.700 -0.177 0.000 0.752 129 E HN 0.596 nan 8.360 nan 0.000 0.466 130 S N 0.638 116.275 115.700 -0.105 0.000 2.355 130 S HA -0.111 4.311 4.470 -0.080 0.000 0.222 130 S C 1.998 176.608 174.600 0.016 0.000 1.031 130 S CA 0.740 58.905 58.200 -0.060 0.000 0.993 130 S CB -0.126 63.071 63.200 -0.005 0.000 0.859 130 S HN 0.196 nan 8.310 nan 0.000 0.453 131 I N 1.909 122.511 120.570 0.053 0.000 2.127 131 I HA -0.252 3.870 4.170 -0.080 0.000 0.241 131 I C 2.744 178.891 176.117 0.049 0.000 1.075 131 I CA 1.245 62.583 61.300 0.063 0.000 1.334 131 I CB -0.604 37.438 38.000 0.071 0.000 1.040 131 I HN 0.261 nan 8.210 nan 0.000 0.405 132 A N 0.735 123.581 122.820 0.043 0.000 1.948 132 A HA -0.269 4.003 4.320 -0.080 0.000 0.220 132 A C 2.040 179.640 177.584 0.028 0.000 1.177 132 A CA 2.397 54.458 52.037 0.041 0.000 0.636 132 A CB -1.083 17.939 19.000 0.036 0.000 0.815 132 A HN 0.564 nan 8.150 nan 0.000 0.449 133 N N -0.632 118.075 118.700 0.012 0.000 2.148 133 N HA -0.061 4.631 4.740 -0.080 0.000 0.186 133 N C 1.669 177.196 175.510 0.027 0.000 1.031 133 N CA 1.061 54.116 53.050 0.009 0.000 0.848 133 N CB -0.194 38.285 38.487 -0.013 0.000 1.005 133 N HN 0.223 nan 8.380 nan 0.000 0.427 134 V N 1.984 121.917 119.914 0.032 0.000 2.215 134 V HA -0.328 3.744 4.120 -0.080 0.000 0.249 134 V C 2.219 178.345 176.094 0.053 0.000 1.054 134 V CA 1.798 64.123 62.300 0.041 0.000 1.012 134 V CB -0.571 31.277 31.823 0.042 0.000 0.639 134 V HN 0.302 nan 8.190 nan 0.000 0.448 135 R N -0.591 119.943 120.500 0.057 0.000 2.140 135 R HA -0.296 3.996 4.340 -0.080 0.000 0.250 135 R C 2.357 178.704 176.300 0.078 0.000 1.150 135 R CA 2.279 58.421 56.100 0.071 0.000 0.966 135 R CB -0.419 29.922 30.300 0.068 0.000 0.869 135 R HN 0.707 nan 8.270 nan 0.000 0.445 136 E N 0.196 120.432 120.200 0.060 0.000 2.047 136 E HA -0.156 4.146 4.350 -0.080 0.000 0.191 136 E C 2.013 178.651 176.600 0.064 0.000 0.987 136 E CA 0.990 57.422 56.400 0.053 0.000 0.799 136 E CB -0.060 29.659 29.700 0.031 0.000 0.752 136 E HN 0.381 nan 8.360 nan 0.000 0.449 137 A N 0.565 123.426 122.820 0.069 0.000 1.948 137 A HA -0.176 4.096 4.320 -0.080 0.000 0.220 137 A C 2.351 180.055 177.584 0.201 0.000 1.177 137 A CA 1.657 53.757 52.037 0.105 0.000 0.636 137 A CB -0.637 18.426 19.000 0.105 0.000 0.815 137 A HN 0.241 nan 8.150 nan 0.000 0.449 138 V N 0.145 120.154 119.914 0.158 0.000 2.323 138 V HA -0.131 3.941 4.120 -0.080 0.000 0.244 138 V C 2.145 178.390 176.094 0.251 0.000 1.041 138 V CA 1.829 64.227 62.300 0.162 0.000 1.025 138 V CB -0.687 31.169 31.823 0.056 0.000 0.656 138 V HN 0.500 nan 8.190 nan 0.000 0.451 139 E N 0.913 121.241 120.200 0.213 0.000 2.516 139 E HA -0.062 4.240 4.350 -0.080 0.000 0.199 139 E C 2.240 178.943 176.600 0.170 0.000 1.069 139 E CA 1.008 57.557 56.400 0.248 0.000 0.876 139 E CB -0.461 29.342 29.700 0.171 0.000 0.843 139 E HN 0.771 nan 8.360 nan 0.000 0.530 140 S N -0.282 115.470 115.700 0.086 0.000 2.507 140 S HA -0.055 4.367 4.470 -0.080 0.000 0.235 140 S C 1.089 175.532 174.600 -0.262 0.000 0.988 140 S CA 0.303 58.425 58.200 -0.130 0.000 0.944 140 S CB -0.415 62.623 63.200 -0.268 0.000 0.762 140 S HN 0.144 nan 8.310 nan 0.000 0.526 141 F N 1.012 121.014 119.950 0.087 0.000 2.684 141 F HA 0.623 5.103 4.527 -0.079 0.000 0.298 141 F C 1.883 177.817 175.800 0.223 0.000 1.120 141 F CA -0.670 57.395 58.000 0.109 0.000 1.332 141 F CB -0.366 38.672 39.000 0.063 0.000 0.986 141 F HN 0.215 nan 8.300 nan 0.000 0.524 142 A N 0.463 123.508 122.820 0.374 0.000 2.178 142 A HA 0.026 4.298 4.320 -0.080 0.000 0.218 142 A C 2.563 180.252 177.584 0.175 0.000 1.157 142 A CA 1.217 53.436 52.037 0.304 0.000 0.689 142 A CB -1.293 17.806 19.000 0.165 0.000 0.787 142 A HN 0.474 nan 8.150 nan 0.000 0.465 143 G N -1.128 107.766 108.800 0.158 0.000 2.845 143 G HA2 -0.103 3.809 3.960 -0.080 0.000 0.224 143 G HA3 -0.103 3.809 3.960 -0.080 0.000 0.224 143 G C 0.596 175.560 174.900 0.107 0.000 1.073 143 G CA 1.307 46.470 45.100 0.104 0.000 0.713 143 G HN 0.733 nan 8.290 nan 0.000 0.625 144 S N -1.052 114.736 115.700 0.147 0.000 2.317 144 S HA 0.396 4.818 4.470 -0.080 0.000 0.208 144 S C -2.022 172.677 174.600 0.166 0.000 0.849 144 S CA -0.665 57.613 58.200 0.131 0.000 1.042 144 S CB 1.333 64.609 63.200 0.126 0.000 1.316 144 S HN -0.085 nan 8.310 nan 0.000 0.386 145 P HA -0.103 nan 4.420 nan 0.000 0.219 145 P C 1.060 178.534 177.300 0.291 0.000 1.145 145 P CA 1.078 64.311 63.100 0.221 0.000 0.813 145 P CB 0.073 31.910 31.700 0.228 0.000 0.771 146 L N -2.094 119.229 121.223 0.167 0.000 2.478 146 L HA 0.032 4.324 4.340 -0.080 0.000 0.223 146 L C 2.146 179.026 176.870 0.017 0.000 1.140 146 L CA 1.150 55.992 54.840 0.003 0.000 0.842 146 L CB -0.432 41.586 42.059 -0.068 0.000 0.953 146 L HN 0.066 nan 8.230 nan 0.000 0.452 147 S N -1.515 114.247 115.700 0.104 0.000 2.593 147 S HA 0.022 4.444 4.470 -0.080 0.000 0.235 147 S C 0.624 175.299 174.600 0.125 0.000 1.059 147 S CA -0.575 57.669 58.200 0.073 0.000 0.953 147 S CB 0.045 63.281 63.200 0.061 0.000 0.897 147 S HN 0.300 nan 8.310 nan 0.000 0.507 148 Y N 3.580 123.928 120.300 0.081 0.000 2.944 148 Y HA 0.075 4.577 4.550 -0.080 0.000 0.340 148 Y C 0.170 176.104 175.900 0.057 0.000 1.275 148 Y CA 0.695 58.849 58.100 0.091 0.000 1.590 148 Y CB 0.264 38.803 38.460 0.130 0.000 1.218 148 Y HN 0.158 nan 8.280 nan 0.000 0.576 149 R N 8.213 128.435 120.500 -0.463 0.000 2.310 149 R HA 0.336 4.628 4.340 -0.080 0.000 0.316 149 R C -2.553 173.454 176.300 -0.489 0.000 1.004 149 R CA -1.984 53.916 56.100 -0.332 0.000 0.900 149 R CB 0.926 31.064 30.300 -0.270 0.000 1.152 149 R HN 0.484 nan 8.270 nan 0.000 0.513 150 P HA -0.015 nan 4.420 nan 0.000 0.267 150 P C -0.819 176.481 177.300 -0.001 0.000 1.200 150 P CA -0.104 62.939 63.100 -0.095 0.000 0.772 150 P CB 0.811 32.605 31.700 0.157 0.000 0.855 151 V N 2.004 121.914 119.914 -0.007 0.000 2.656 151 V HA 0.606 4.678 4.120 -0.080 0.000 0.307 151 V C 0.253 176.374 176.094 0.045 0.000 1.051 151 V CA -0.834 61.465 62.300 -0.003 0.000 0.893 151 V CB 1.783 33.573 31.823 -0.056 0.000 0.999 151 V HN 0.706 nan 8.190 nan 0.000 0.426 152 A N 5.684 128.535 122.820 0.051 0.000 2.287 152 A HA 0.828 5.100 4.320 -0.080 0.000 0.273 152 A C -0.453 177.140 177.584 0.016 0.000 1.091 152 A CA -0.386 51.678 52.037 0.046 0.000 0.817 152 A CB 0.439 19.468 19.000 0.049 0.000 1.069 152 A HN 0.716 nan 8.150 nan 0.000 0.492 153 I N 0.794 121.364 120.570 -0.000 0.000 2.439 153 I HA 0.504 4.626 4.170 -0.080 0.000 0.285 153 I C 0.087 176.165 176.117 -0.064 0.000 1.021 153 I CA -0.206 61.092 61.300 -0.003 0.000 1.091 153 I CB 1.524 39.539 38.000 0.026 0.000 1.242 153 I HN 0.684 nan 8.210 nan 0.000 0.439 154 A N 7.323 130.084 122.820 -0.098 0.000 2.342 154 A HA 0.748 5.020 4.320 -0.080 0.000 0.323 154 A C -1.068 176.427 177.584 -0.148 0.000 1.125 154 A CA -0.565 51.301 52.037 -0.285 0.000 0.785 154 A CB 1.800 20.391 19.000 -0.681 0.000 1.221 154 A HN 0.789 nan 8.150 nan 0.000 0.463 155 L N 2.389 123.504 121.223 -0.180 0.000 2.280 155 L HA 0.442 4.734 4.340 -0.080 0.000 0.287 155 L C -0.879 175.982 176.870 -0.015 0.000 1.023 155 L CA -0.560 54.244 54.840 -0.060 0.000 0.819 155 L CB 1.064 43.017 42.059 -0.177 0.000 1.212 155 L HN 0.705 nan 8.230 nan 0.000 0.420 156 D N 4.256 124.752 120.400 0.161 0.000 2.441 156 D HA 0.069 4.661 4.640 -0.080 0.000 0.221 156 D C -0.106 176.286 176.300 0.153 0.000 1.156 156 D CA -0.095 54.036 54.000 0.219 0.000 0.896 156 D CB 1.040 42.003 40.800 0.272 0.000 1.028 156 D HN 0.532 nan 8.370 nan 0.000 0.509 157 T N 3.006 117.598 114.554 0.063 0.000 2.923 157 T HA -0.115 4.187 4.350 -0.080 0.000 0.304 157 T C 1.348 176.107 174.700 0.099 0.000 1.044 157 T CA 0.390 62.509 62.100 0.031 0.000 1.141 157 T CB 0.750 69.621 68.868 0.004 0.000 1.023 157 T HN 0.432 nan 8.240 nan 0.000 0.533 158 K N 2.985 123.456 120.400 0.119 0.000 2.062 158 K HA 0.037 4.309 4.320 -0.080 0.000 0.205 158 K C 1.184 177.865 176.600 0.136 0.000 1.051 158 K CA 1.089 57.450 56.287 0.124 0.000 0.941 158 K CB -0.684 31.884 32.500 0.114 0.000 0.719 158 K HN 0.969 nan 8.250 nan 0.000 0.440 159 G N 0.835 109.706 108.800 0.118 0.000 2.752 159 G HA2 -0.216 3.696 3.960 -0.080 0.000 0.234 159 G HA3 -0.216 3.696 3.960 -0.080 0.000 0.234 159 G C -2.474 172.473 174.900 0.077 0.000 1.367 159 G CA -0.164 45.027 45.100 0.153 0.000 0.879 159 G HN 0.271 nan 8.290 nan 0.000 0.563 160 P HA 0.264 nan 4.420 nan 0.000 0.212 160 P C 0.313 177.420 177.300 -0.323 0.000 1.816 160 P CA -0.064 62.917 63.100 -0.199 0.000 0.944 160 P CB -0.184 31.352 31.700 -0.273 0.000 1.896 161 E N 0.886 120.989 120.200 -0.163 0.000 2.435 161 E HA 0.291 4.593 4.350 -0.080 0.000 0.254 161 E C 0.073 176.583 176.600 -0.150 0.000 1.289 161 E CA -0.337 55.978 56.400 -0.141 0.000 0.983 161 E CB 0.458 30.157 29.700 -0.001 0.000 1.010 161 E HN 0.228 nan 8.360 nan 0.000 0.509 162 I N 0.789 121.309 120.570 -0.082 0.000 2.560 162 I HA 0.257 4.379 4.170 -0.080 0.000 0.278 162 I C 0.039 176.163 176.117 0.011 0.000 1.089 162 I CA -0.431 60.850 61.300 -0.032 0.000 1.086 162 I CB 0.984 38.988 38.000 0.007 0.000 1.202 162 I HN 0.234 nan 8.210 nan 0.000 0.471 163 R N 2.488 122.994 120.500 0.010 0.000 2.523 163 R HA 0.813 5.105 4.340 -0.080 0.000 0.229 163 R C -0.074 176.243 176.300 0.029 0.000 1.265 163 R CA -0.642 55.471 56.100 0.022 0.000 1.081 163 R CB 1.156 31.463 30.300 0.012 0.000 1.540 163 R HN 0.597 nan 8.270 nan 0.000 0.560 164 T N -2.761 111.810 114.554 0.028 0.000 2.812 164 T HA 0.419 4.721 4.350 -0.080 0.000 0.294 164 T C 0.206 174.918 174.700 0.020 0.000 1.159 164 T CA -0.959 61.157 62.100 0.027 0.000 1.008 164 T CB 1.207 70.093 68.868 0.030 0.000 1.289 164 T HN 0.644 nan 8.240 nan 0.000 0.514 165 G N 0.219 109.030 108.800 0.017 0.000 2.391 165 G HA2 0.410 4.322 3.960 -0.080 0.000 0.234 165 G HA3 0.410 4.322 3.960 -0.080 0.000 0.234 165 G C 0.318 175.225 174.900 0.012 0.000 1.284 165 G CA -0.543 44.564 45.100 0.013 0.000 0.873 165 G HN 0.802 nan 8.290 nan 0.000 0.549 184 L N 5.373 126.588 121.223 -0.014 0.000 2.282 184 L HA 0.577 4.869 4.340 -0.080 0.000 0.287 184 L C -0.121 176.741 176.870 -0.013 0.000 1.075 184 L CA 0.331 55.163 54.840 -0.014 0.000 0.839 184 L CB 1.103 43.155 42.059 -0.012 0.000 1.219 184 L HN 0.488 nan 8.230 nan 0.000 0.434 185 V N 4.976 124.881 119.914 -0.015 0.000 2.655 185 V HA 0.327 4.399 4.120 -0.080 0.000 0.300 185 V C 0.678 176.762 176.094 -0.016 0.000 1.044 185 V CA 0.292 62.584 62.300 -0.014 0.000 1.095 185 V CB 0.644 32.457 31.823 -0.017 0.000 0.952 185 V HN 0.966 nan 8.190 nan 0.000 0.485 198 N N 0.191 118.888 118.700 -0.005 0.000 2.282 198 N HA 0.218 4.910 4.740 -0.080 0.000 0.185 198 N C -0.483 175.023 175.510 -0.007 0.000 1.099 198 N CA 1.151 54.197 53.050 -0.007 0.000 0.878 198 N CB 0.985 39.467 38.487 -0.007 0.000 0.993 198 N HN 0.397 nan 8.380 nan 0.000 0.481 199 T N 0.230 114.781 114.554 -0.005 0.000 2.912 199 T HA 0.576 4.878 4.350 -0.080 0.000 0.299 199 T C -0.377 174.323 174.700 -0.001 0.000 1.052 199 T CA -0.619 61.478 62.100 -0.004 0.000 0.996 199 T CB 2.281 71.146 68.868 -0.004 0.000 1.070 199 T HN -0.086 nan 8.240 nan 0.000 0.465 204 Y N 1.948 122.236 120.300 -0.020 0.000 2.491 204 Y HA 0.461 4.963 4.550 -0.080 0.000 0.334 204 Y C -1.664 174.225 175.900 -0.018 0.000 0.969 204 Y CA -2.820 55.265 58.100 -0.025 0.000 1.241 204 Y CB 1.066 39.505 38.460 -0.036 0.000 1.105 204 Y HN -0.180 nan 8.280 nan 0.000 0.503 205 P HA -0.252 nan 4.420 nan 0.000 0.206 205 P C 1.033 178.218 177.300 -0.191 0.000 1.142 205 P CA 1.685 64.797 63.100 0.020 0.000 0.946 205 P CB 0.396 32.146 31.700 0.083 0.000 0.777 206 N N -0.604 117.895 118.700 -0.335 0.000 2.680 206 N HA -0.087 4.605 4.740 -0.080 0.000 0.197 206 N C 1.514 176.683 175.510 -0.568 0.000 1.288 206 N CA 0.154 52.963 53.050 -0.402 0.000 0.924 206 N CB -0.986 37.342 38.487 -0.265 0.000 1.025 206 N HN 0.207 nan 8.380 nan 0.000 0.447 207 I N -0.116 120.063 120.570 -0.650 0.000 2.236 207 I HA -0.229 3.893 4.170 -0.080 0.000 0.249 207 I C 1.021 177.007 176.117 -0.218 0.000 1.102 207 I CA 0.834 61.901 61.300 -0.389 0.000 1.365 207 I CB 0.093 37.963 38.000 -0.217 0.000 1.051 207 I HN -0.034 nan 8.210 nan 0.000 0.420 218 Y N 5.927 126.237 120.300 0.017 0.000 2.330 218 Y HA 0.637 5.139 4.550 -0.080 0.000 0.336 218 Y C 0.418 176.333 175.900 0.025 0.000 1.036 218 Y CA -0.548 57.565 58.100 0.022 0.000 1.125 218 Y CB 1.424 39.901 38.460 0.027 0.000 1.194 218 Y HN 0.266 nan 8.280 nan 0.000 0.469 219 I N 1.914 122.573 120.570 0.149 0.000 2.648 219 I HA 0.254 4.376 4.170 -0.080 0.000 0.304 219 I C -0.627 175.555 176.117 0.109 0.000 1.009 219 I CA -1.243 60.121 61.300 0.106 0.000 1.114 219 I CB 1.724 39.759 38.000 0.058 0.000 1.293 219 I HN 0.602 nan 8.210 nan 0.000 0.449 220 D N 4.286 124.741 120.400 0.092 0.000 4.323 220 D HA -0.278 4.314 4.640 -0.080 0.000 0.228 220 D C 0.476 176.831 176.300 0.093 0.000 1.011 220 D CA 1.314 55.364 54.000 0.083 0.000 1.233 220 D CB -0.147 40.691 40.800 0.064 0.000 0.738 220 D HN 0.808 nan 8.370 nan 0.000 0.375 221 D N 2.562 123.014 120.400 0.086 0.000 3.028 221 D HA -0.217 4.375 4.640 -0.080 0.000 0.211 221 D C 1.108 177.460 176.300 0.088 0.000 1.136 221 D CA 3.305 57.351 54.000 0.076 0.000 0.987 221 D CB -1.233 39.606 40.800 0.064 0.000 1.128 221 D HN 1.711 nan 8.370 nan 0.000 0.406 222 G N -1.144 107.737 108.800 0.135 0.000 2.160 222 G HA2 -0.311 3.601 3.960 -0.080 0.000 0.244 222 G HA3 -0.311 3.601 3.960 -0.080 0.000 0.244 222 G C 0.971 176.019 174.900 0.246 0.000 1.022 222 G CA 0.570 45.811 45.100 0.235 0.000 0.741 222 G HN 0.565 nan 8.290 nan 0.000 0.508 223 L N -0.615 120.700 121.223 0.153 0.000 2.416 223 L HA 0.341 4.633 4.340 -0.080 0.000 0.216 223 L C 1.096 178.009 176.870 0.072 0.000 1.098 223 L CA 0.163 55.065 54.840 0.104 0.000 0.840 223 L CB -0.167 41.932 42.059 0.067 0.000 0.981 223 L HN 0.176 nan 8.230 nan 0.000 0.462 224 I N -0.210 120.402 120.570 0.069 0.000 2.392 224 I HA 0.294 4.416 4.170 -0.080 0.000 0.295 224 I C 0.076 176.132 176.117 -0.103 0.000 0.985 224 I CA -0.029 61.270 61.300 -0.001 0.000 1.221 224 I CB 1.474 39.481 38.000 0.012 0.000 1.366 224 I HN -0.126 nan 8.210 nan 0.000 0.467 225 S N 7.530 123.110 115.700 -0.199 0.000 2.594 225 S HA 0.858 5.280 4.470 -0.080 0.000 0.296 225 S C -1.127 173.320 174.600 -0.254 0.000 1.124 225 S CA -0.524 57.426 58.200 -0.417 0.000 1.011 225 S CB 0.873 63.792 63.200 -0.468 0.000 1.016 225 S HN 0.466 nan 8.310 nan 0.000 0.485 226 L N 3.342 124.419 121.223 -0.242 0.000 2.434 226 L HA 0.789 5.081 4.340 -0.080 0.000 0.260 226 L C -1.242 175.563 176.870 -0.107 0.000 0.983 226 L CA -1.143 53.619 54.840 -0.131 0.000 0.820 226 L CB 2.320 44.332 42.059 -0.079 0.000 1.361 226 L HN 0.398 nan 8.230 nan 0.000 0.410 227 V N 2.123 121.994 119.914 -0.072 0.000 2.483 227 V HA 0.396 4.468 4.120 -0.080 0.000 0.297 227 V C 0.404 176.480 176.094 -0.031 0.000 1.027 227 V CA -0.666 61.605 62.300 -0.048 0.000 0.855 227 V CB 1.998 33.793 31.823 -0.046 0.000 0.995 227 V HN 0.541 nan 8.190 nan 0.000 0.424 241 E N 2.760 122.904 120.200 -0.093 0.000 2.474 241 E HA 0.245 4.547 4.350 -0.080 0.000 0.215 241 E C 0.178 176.733 176.600 -0.075 0.000 0.867 241 E CA 0.058 56.409 56.400 -0.083 0.000 1.135 241 E CB 0.688 30.328 29.700 -0.100 0.000 1.147 241 E HN 0.687 nan 8.360 nan 0.000 0.534 242 N N -0.399 118.247 118.700 -0.091 0.000 2.312 242 N HA 0.419 5.111 4.740 -0.080 0.000 0.296 242 N C -0.407 175.076 175.510 -0.045 0.000 1.193 242 N CA -0.228 52.786 53.050 -0.060 0.000 0.773 242 N CB 1.831 40.280 38.487 -0.062 0.000 1.435 242 N HN 0.114 nan 8.380 nan 0.000 0.484 243 G N -1.493 107.292 108.800 -0.024 0.000 2.642 243 G HA2 0.771 4.683 3.960 -0.080 0.000 0.291 243 G HA3 0.771 4.683 3.960 -0.080 0.000 0.291 243 G C -0.445 174.452 174.900 -0.005 0.000 1.345 243 G CA -0.367 44.724 45.100 -0.015 0.000 1.043 243 G HN 0.717 nan 8.290 nan 0.000 0.528 244 G N -2.544 106.256 108.800 -0.000 0.000 2.312 244 G HA2 0.427 4.340 3.960 -0.080 0.000 0.347 244 G HA3 0.427 4.340 3.960 -0.080 0.000 0.347 244 G C -0.727 174.178 174.900 0.007 0.000 1.564 244 G CA -0.201 44.903 45.100 0.007 0.000 0.981 244 G HN 0.925 nan 8.290 nan 0.000 0.678 251 G N 0.308 109.152 108.800 0.073 0.000 2.583 251 G HA2 0.293 4.205 3.960 -0.080 0.000 0.230 251 G HA3 0.293 4.205 3.960 -0.080 0.000 0.230 251 G C -0.576 174.368 174.900 0.073 0.000 1.249 251 G CA -0.098 45.048 45.100 0.076 0.000 0.857 251 G HN 0.175 nan 8.290 nan 0.000 0.569 252 V N 3.443 123.396 119.914 0.065 0.000 2.532 252 V HA 0.289 4.361 4.120 -0.080 0.000 0.294 252 V C -0.696 175.440 176.094 0.069 0.000 1.036 252 V CA -1.189 61.157 62.300 0.077 0.000 0.876 252 V CB 1.521 33.386 31.823 0.070 0.000 1.012 252 V HN 0.763 nan 8.190 nan 0.000 0.432 253 N N 5.656 124.411 118.700 0.092 0.000 2.372 253 N HA 0.668 5.360 4.740 -0.080 0.000 0.291 253 N C -1.032 174.529 175.510 0.084 0.000 1.024 253 N CA -0.442 52.645 53.050 0.061 0.000 0.873 253 N CB 2.852 41.353 38.487 0.024 0.000 1.206 253 N HN 0.569 nan 8.380 nan 0.000 0.486 254 L N 1.791 123.052 121.223 0.062 0.000 2.417 254 L HA 0.445 4.737 4.340 -0.080 0.000 0.259 254 L C -2.056 174.843 176.870 0.049 0.000 1.023 254 L CA -1.624 53.263 54.840 0.078 0.000 0.901 254 L CB 0.496 42.597 42.059 0.070 0.000 1.227 254 L HN 0.168 nan 8.230 nan 0.000 0.454 262 P HA 0.309 nan 4.420 nan 0.000 0.276 262 P C 0.592 177.858 177.300 -0.057 0.000 1.230 262 P CA 0.041 63.105 63.100 -0.061 0.000 0.776 262 P CB 0.863 32.536 31.700 -0.044 0.000 0.888 263 G N 2.234 111.021 108.800 -0.022 0.000 2.418 263 G HA2 -0.128 3.784 3.960 -0.080 0.000 0.217 263 G HA3 -0.128 3.784 3.960 -0.080 0.000 0.217 263 G C 0.213 175.119 174.900 0.010 0.000 1.158 263 G CA 0.341 45.448 45.100 0.010 0.000 0.771 263 G HN 0.441 nan 8.290 nan 0.000 0.545 264 L N 1.985 123.207 121.223 -0.002 0.000 2.301 264 L HA 0.436 4.728 4.340 -0.080 0.000 0.278 264 L C 0.688 177.552 176.870 -0.010 0.000 1.022 264 L CA -0.620 54.219 54.840 -0.003 0.000 0.854 264 L CB 1.355 43.411 42.059 -0.005 0.000 1.226 264 L HN 0.209 nan 8.230 nan 0.000 0.429 265 S N 1.515 117.209 115.700 -0.010 0.000 2.655 265 S HA 0.243 4.665 4.470 -0.080 0.000 0.265 265 S C 1.076 175.677 174.600 0.002 0.000 1.240 265 S CA -0.277 57.916 58.200 -0.012 0.000 0.986 265 S CB 0.803 63.993 63.200 -0.016 0.000 0.985 265 S HN 0.674 nan 8.310 nan 0.000 0.562 266 E N -0.067 120.135 120.200 0.004 0.000 2.058 266 E HA -0.245 4.057 4.350 -0.080 0.000 0.194 266 E C 2.106 178.723 176.600 0.029 0.000 0.997 266 E CA 1.578 57.987 56.400 0.014 0.000 0.801 266 E CB -0.215 29.492 29.700 0.013 0.000 0.746 266 E HN 0.719 nan 8.360 nan 0.000 0.450 267 Q N 1.150 120.969 119.800 0.030 0.000 2.014 267 Q HA -0.220 4.072 4.340 -0.080 0.000 0.207 267 Q C 1.589 177.627 176.000 0.064 0.000 0.993 267 Q CA 2.263 58.099 55.803 0.055 0.000 0.850 267 Q CB -0.302 28.463 28.738 0.045 0.000 0.916 267 Q HN 0.281 nan 8.270 nan 0.000 0.417 268 D N -0.741 119.681 120.400 0.036 0.000 2.126 268 D HA -0.188 4.404 4.640 -0.080 0.000 0.190 268 D C 1.977 178.279 176.300 0.003 0.000 1.001 268 D CA 1.713 55.722 54.000 0.015 0.000 0.841 268 D CB -0.583 40.222 40.800 0.009 0.000 0.949 268 D HN 0.181 nan 8.370 nan 0.000 0.446 269 V N 1.146 121.067 119.914 0.011 0.000 2.250 269 V HA -0.306 3.766 4.120 -0.080 0.000 0.250 269 V C 2.647 178.762 176.094 0.034 0.000 1.060 269 V CA 1.918 64.225 62.300 0.011 0.000 1.030 269 V CB -0.419 31.414 31.823 0.016 0.000 0.643 269 V HN 0.167 nan 8.190 nan 0.000 0.445 270 R N -0.462 120.082 120.500 0.074 0.000 2.103 270 R HA -0.204 4.088 4.340 -0.080 0.000 0.242 270 R C 2.053 178.448 176.300 0.159 0.000 1.142 270 R CA 2.024 58.212 56.100 0.146 0.000 0.960 270 R CB -0.469 29.948 30.300 0.195 0.000 0.858 270 R HN 0.582 nan 8.270 nan 0.000 0.439 271 D N 0.383 120.834 120.400 0.085 0.000 2.117 271 D HA -0.134 4.458 4.640 -0.080 0.000 0.197 271 D C 1.937 178.125 176.300 -0.187 0.000 0.987 271 D CA 1.015 54.947 54.000 -0.113 0.000 0.829 271 D CB -0.188 40.487 40.800 -0.208 0.000 0.961 271 D HN 0.189 nan 8.370 nan 0.000 0.460 272 L N 0.362 121.515 121.223 -0.116 0.000 2.083 272 L HA -0.119 4.173 4.340 -0.080 0.000 0.209 272 L C 2.455 179.304 176.870 -0.034 0.000 1.083 272 L CA 0.784 55.563 54.840 -0.102 0.000 0.752 272 L CB -0.272 41.737 42.059 -0.083 0.000 0.899 272 L HN -0.077 nan 8.230 nan 0.000 0.433 273 R N -0.060 120.446 120.500 0.010 0.000 2.091 273 R HA -0.204 4.088 4.340 -0.080 0.000 0.238 273 R C 2.143 178.479 176.300 0.060 0.000 1.136 273 R CA 1.615 57.734 56.100 0.031 0.000 0.959 273 R CB -1.322 29.014 30.300 0.059 0.000 0.856 273 R HN 0.322 nan 8.270 nan 0.000 0.437 274 F N 0.915 120.820 119.950 -0.074 0.000 2.046 274 F HA -0.160 4.319 4.527 -0.080 0.000 0.297 274 F C 2.290 178.112 175.800 0.037 0.000 1.123 274 F CA 2.038 60.020 58.000 -0.029 0.000 1.199 274 F CB -0.809 38.028 39.000 -0.271 0.000 0.972 274 F HN 0.129 nan 8.300 nan 0.000 0.474 275 G N 0.307 109.230 108.800 0.206 0.000 2.513 275 G HA2 -0.295 3.617 3.960 -0.080 0.000 0.219 275 G HA3 -0.295 3.617 3.960 -0.080 0.000 0.219 275 G C 1.663 176.535 174.900 -0.047 0.000 1.160 275 G CA 1.589 46.722 45.100 0.056 0.000 0.767 275 G HN 0.397 nan 8.290 nan 0.000 0.571 276 V N 0.714 120.591 119.914 -0.061 0.000 2.270 276 V HA -0.172 3.900 4.120 -0.080 0.000 0.245 276 V C 2.632 178.655 176.094 -0.118 0.000 1.043 276 V CA 2.215 64.469 62.300 -0.076 0.000 1.014 276 V CB -0.693 31.090 31.823 -0.066 0.000 0.645 276 V HN 0.474 nan 8.190 nan 0.000 0.447 277 E N -0.607 119.493 120.200 -0.167 0.000 2.187 277 E HA -0.249 4.053 4.350 -0.080 0.000 0.199 277 E C 1.853 178.200 176.600 -0.423 0.000 1.004 277 E CA 1.507 57.732 56.400 -0.292 0.000 0.813 277 E CB -0.193 29.298 29.700 -0.349 0.000 0.736 277 E HN 0.720 nan 8.360 nan 0.000 0.468 278 H N -1.314 117.550 119.070 -0.342 0.000 2.586 278 H HA 0.161 4.670 4.556 -0.080 0.000 0.273 278 H C 1.046 176.282 175.328 -0.154 0.000 0.997 278 H CA 0.625 56.493 56.048 -0.299 0.000 1.177 278 H CB 1.161 30.639 29.762 -0.473 0.000 1.471 278 H HN 0.290 nan 8.280 nan 0.000 0.538 279 G N 2.067 110.845 108.800 -0.037 0.000 2.198 279 G HA2 -0.300 3.612 3.960 -0.080 0.000 0.257 279 G HA3 -0.300 3.612 3.960 -0.080 0.000 0.257 279 G C 0.630 175.527 174.900 -0.004 0.000 1.042 279 G CA 0.424 45.511 45.100 -0.022 0.000 0.791 279 G HN 0.399 nan 8.290 nan 0.000 0.502 280 V N -2.811 117.100 119.914 -0.004 0.000 3.032 280 V HA 0.484 4.556 4.120 -0.080 0.000 0.307 280 V C 1.095 177.163 176.094 -0.043 0.000 1.097 280 V CA 1.165 63.456 62.300 -0.015 0.000 1.191 280 V CB 0.980 32.789 31.823 -0.023 0.000 0.964 280 V HN 0.143 nan 8.190 nan 0.000 0.494 281 D N 2.109 122.475 120.400 -0.058 0.000 2.338 281 D HA 0.376 4.968 4.640 -0.080 0.000 0.208 281 D C 0.085 176.321 176.300 -0.107 0.000 0.997 281 D CA 0.819 54.782 54.000 -0.061 0.000 0.880 281 D CB 0.234 41.014 40.800 -0.035 0.000 0.980 281 D HN 0.641 nan 8.370 nan 0.000 0.509 282 I N 0.211 120.672 120.570 -0.183 0.000 2.692 282 I HA 0.236 4.358 4.170 -0.080 0.000 0.293 282 I C -1.274 174.625 176.117 -0.364 0.000 1.200 282 I CA -0.972 60.157 61.300 -0.284 0.000 1.036 282 I CB 3.115 40.857 38.000 -0.429 0.000 1.258 282 I HN -0.399 nan 8.210 nan 0.000 0.421 283 V N 5.444 125.181 119.914 -0.294 0.000 2.384 283 V HA 0.402 4.474 4.120 -0.080 0.000 0.287 283 V C -0.703 175.270 176.094 -0.202 0.000 1.020 283 V CA -0.513 61.642 62.300 -0.241 0.000 0.850 283 V CB 1.156 32.897 31.823 -0.137 0.000 0.987 283 V HN 0.328 nan 8.190 nan 0.000 0.436 284 F N 3.456 123.384 119.950 -0.035 0.000 2.404 284 F HA 0.632 5.111 4.527 -0.079 0.000 0.358 284 F C 0.747 176.520 175.800 -0.046 0.000 1.120 284 F CA -0.958 57.020 58.000 -0.036 0.000 1.144 284 F CB 1.082 40.067 39.000 -0.026 0.000 1.133 284 F HN 0.528 nan 8.300 nan 0.000 0.495 285 A N 2.955 125.850 122.820 0.126 0.000 2.252 285 A HA 0.540 4.812 4.320 -0.080 0.000 0.309 285 A C 0.216 177.808 177.584 0.014 0.000 1.285 285 A CA -0.455 51.611 52.037 0.048 0.000 0.900 285 A CB 0.143 19.155 19.000 0.020 0.000 1.157 285 A HN 0.604 nan 8.150 nan 0.000 0.536 286 S N 1.296 117.002 115.700 0.010 0.000 2.548 286 S HA 0.433 4.855 4.470 -0.080 0.000 0.277 286 S C 0.006 174.620 174.600 0.024 0.000 1.315 286 S CA 0.047 58.200 58.200 -0.079 0.000 1.050 286 S CB -0.495 62.710 63.200 0.009 0.000 0.918 286 S HN 0.780 nan 8.310 nan 0.000 0.497 287 F N 0.289 120.245 119.950 0.009 0.000 3.057 287 F HA -0.187 4.292 4.527 -0.080 0.000 0.287 287 F C 0.491 176.292 175.800 0.002 0.000 0.834 287 F CA -0.294 57.709 58.000 0.004 0.000 1.147 287 F CB -2.184 36.813 39.000 -0.005 0.000 1.245 287 F HN 0.275 nan 8.300 nan 0.000 0.509 288 V N 1.555 121.518 119.914 0.081 0.000 2.539 288 V HA -0.074 3.998 4.120 -0.080 0.000 0.300 288 V C 1.383 177.517 176.094 0.067 0.000 1.019 288 V CA 1.463 63.795 62.300 0.054 0.000 1.160 288 V CB 0.753 32.583 31.823 0.011 0.000 0.901 288 V HN 0.477 nan 8.190 nan 0.000 0.481 289 R N 3.504 124.042 120.500 0.063 0.000 2.487 289 R HA 0.368 4.660 4.340 -0.080 0.000 0.272 289 R C 0.017 176.335 176.300 0.029 0.000 0.928 289 R CA -0.460 55.676 56.100 0.060 0.000 1.077 289 R CB 0.389 30.736 30.300 0.079 0.000 1.265 289 R HN 0.710 nan 8.270 nan 0.000 0.537 290 K N -1.357 119.051 120.400 0.012 0.000 2.622 290 K HA 0.522 4.794 4.320 -0.080 0.000 0.273 290 K C -0.206 176.383 176.600 -0.017 0.000 0.957 290 K CA -0.334 55.950 56.287 -0.004 0.000 0.861 290 K CB 1.161 33.664 32.500 0.004 0.000 1.405 290 K HN -0.136 nan 8.250 nan 0.000 0.406 291 A N 1.408 124.211 122.820 -0.030 0.000 1.978 291 A HA -0.219 4.053 4.320 -0.080 0.000 0.220 291 A C 2.136 179.703 177.584 -0.028 0.000 1.170 291 A CA 2.400 54.413 52.037 -0.039 0.000 0.636 291 A CB -1.120 17.851 19.000 -0.047 0.000 0.810 291 A HN 0.958 nan 8.150 nan 0.000 0.448 292 S N 0.312 116.000 115.700 -0.019 0.000 2.402 292 S HA -0.251 4.171 4.470 -0.080 0.000 0.233 292 S C 1.392 175.984 174.600 -0.014 0.000 1.030 292 S CA 1.696 59.888 58.200 -0.014 0.000 1.003 292 S CB -0.606 62.589 63.200 -0.008 0.000 0.813 292 S HN 0.527 nan 8.310 nan 0.000 0.477 293 D N 0.997 121.391 120.400 -0.010 0.000 2.144 293 D HA -0.051 4.541 4.640 -0.080 0.000 0.199 293 D C 2.088 178.380 176.300 -0.013 0.000 0.984 293 D CA 1.245 55.243 54.000 -0.005 0.000 0.834 293 D CB -0.548 40.258 40.800 0.009 0.000 0.955 293 D HN 0.429 nan 8.370 nan 0.000 0.465 294 V N 0.205 120.105 119.914 -0.023 0.000 2.649 294 V HA 0.019 4.091 4.120 -0.080 0.000 0.248 294 V C 2.051 178.123 176.094 -0.038 0.000 1.054 294 V CA 1.638 63.919 62.300 -0.032 0.000 1.073 294 V CB -0.207 31.592 31.823 -0.040 0.000 0.699 294 V HN 0.124 nan 8.190 nan 0.000 0.463 295 A N 0.666 123.466 122.820 -0.034 0.000 1.917 295 A HA -0.122 4.150 4.320 -0.080 0.000 0.219 295 A C 2.518 180.080 177.584 -0.036 0.000 1.182 295 A CA 2.600 54.616 52.037 -0.034 0.000 0.633 295 A CB -1.265 17.719 19.000 -0.026 0.000 0.819 295 A HN 0.995 nan 8.150 nan 0.000 0.448 296 A N -0.493 122.310 122.820 -0.028 0.000 1.842 296 A HA -0.123 4.149 4.320 -0.080 0.000 0.217 296 A C 2.235 179.797 177.584 -0.036 0.000 1.206 296 A CA 2.287 54.308 52.037 -0.026 0.000 0.630 296 A CB -1.381 17.609 19.000 -0.016 0.000 0.839 296 A HN 0.555 nan 8.150 nan 0.000 0.447 297 V N -0.019 119.873 119.914 -0.036 0.000 2.231 297 V HA -0.359 3.713 4.120 -0.080 0.000 0.250 297 V C 2.708 178.761 176.094 -0.068 0.000 1.058 297 V CA 2.705 64.976 62.300 -0.047 0.000 1.022 297 V CB -0.837 30.960 31.823 -0.044 0.000 0.640 297 V HN 0.651 nan 8.190 nan 0.000 0.445 298 R N -0.506 119.948 120.500 -0.077 0.000 2.105 298 R HA -0.197 4.095 4.340 -0.080 0.000 0.239 298 R C 2.303 178.526 176.300 -0.128 0.000 1.135 298 R CA 1.602 57.634 56.100 -0.114 0.000 0.967 298 R CB -0.475 29.759 30.300 -0.111 0.000 0.861 298 R HN 0.566 nan 8.270 nan 0.000 0.442 299 A N 0.665 123.434 122.820 -0.085 0.000 1.851 299 A HA -0.171 4.102 4.320 -0.080 0.000 0.216 299 A C 2.367 179.912 177.584 -0.065 0.000 1.195 299 A CA 1.876 53.872 52.037 -0.069 0.000 0.622 299 A CB -1.110 17.866 19.000 -0.041 0.000 0.831 299 A HN 0.502 nan 8.150 nan 0.000 0.444 300 A N -0.838 121.950 122.820 -0.053 0.000 1.917 300 A HA -0.141 4.131 4.320 -0.080 0.000 0.219 300 A C 2.031 179.579 177.584 -0.059 0.000 1.182 300 A CA 1.943 53.954 52.037 -0.045 0.000 0.633 300 A CB -0.688 18.290 19.000 -0.037 0.000 0.819 300 A HN 0.445 nan 8.150 nan 0.000 0.448 301 L N -1.340 119.833 121.223 -0.083 0.000 2.081 301 L HA 0.019 4.311 4.340 -0.080 0.000 0.212 301 L C 1.586 178.397 176.870 -0.098 0.000 1.080 301 L CA 1.647 56.428 54.840 -0.097 0.000 0.754 301 L CB -1.834 40.149 42.059 -0.128 0.000 0.893 301 L HN 0.892 nan 8.230 nan 0.000 0.433 302 G N -2.447 106.286 108.800 -0.111 0.000 2.796 302 G HA2 -0.212 3.700 3.960 -0.080 0.000 0.571 302 G HA3 -0.212 3.700 3.960 -0.080 0.000 0.571 302 G C -1.742 173.102 174.900 -0.094 0.000 1.370 302 G CA -0.268 44.783 45.100 -0.082 0.000 0.856 302 G HN 0.124 nan 8.290 nan 0.000 0.538 303 P HA 0.013 nan 4.420 nan 0.000 0.216 303 P C 1.486 178.852 177.300 0.110 0.000 1.153 303 P CA 1.776 64.938 63.100 0.104 0.000 0.848 303 P CB -0.049 31.699 31.700 0.080 0.000 0.787 304 E N -0.636 119.583 120.200 0.033 0.000 2.501 304 E HA -0.018 4.284 4.350 -0.080 0.000 0.203 304 E C 1.066 177.675 176.600 0.015 0.000 1.072 304 E CA 1.041 57.452 56.400 0.018 0.000 0.885 304 E CB -0.594 29.099 29.700 -0.012 0.000 0.813 304 E HN 0.293 nan 8.360 nan 0.000 0.556 305 G N 0.248 109.050 108.800 0.004 0.000 4.917 305 G HA2 0.137 4.049 3.960 -0.080 0.000 0.244 305 G HA3 0.137 4.049 3.960 -0.080 0.000 0.244 305 G C -0.144 174.725 174.900 -0.053 0.000 1.072 305 G CA -0.507 44.578 45.100 -0.024 0.000 0.850 305 G HN 0.084 nan 8.290 nan 0.000 0.559 306 H N 0.044 119.093 119.070 -0.035 0.000 2.521 306 H HA 0.001 4.509 4.556 -0.080 0.000 0.286 306 H C 2.597 177.902 175.328 -0.037 0.000 1.034 306 H CA 1.595 57.622 56.048 -0.035 0.000 1.278 306 H CB 0.505 30.247 29.762 -0.032 0.000 1.386 306 H HN 0.443 nan 8.280 nan 0.000 0.567 307 G N 0.655 109.500 108.800 0.074 0.000 2.442 307 G HA2 -0.171 3.741 3.960 -0.080 0.000 0.219 307 G HA3 -0.171 3.741 3.960 -0.080 0.000 0.219 307 G C 0.684 175.582 174.900 -0.004 0.000 1.141 307 G CA 0.195 45.311 45.100 0.026 0.000 0.763 307 G HN 0.283 nan 8.290 nan 0.000 0.554 308 I N 1.646 122.200 120.570 -0.026 0.000 2.452 308 I HA 0.114 4.236 4.170 -0.080 0.000 0.287 308 I C -0.087 175.995 176.117 -0.059 0.000 1.079 308 I CA -0.708 60.560 61.300 -0.053 0.000 1.387 308 I CB 1.015 38.971 38.000 -0.074 0.000 1.404 308 I HN -0.117 nan 8.210 nan 0.000 0.522 309 K N 7.237 127.599 120.400 -0.063 0.000 2.401 309 K HA 0.355 4.627 4.320 -0.080 0.000 0.278 309 K C -0.286 176.269 176.600 -0.075 0.000 1.018 309 K CA -0.006 56.246 56.287 -0.059 0.000 0.981 309 K CB 0.631 33.101 32.500 -0.050 0.000 0.933 309 K HN 0.479 nan 8.250 nan 0.000 0.477 310 I N 4.712 125.251 120.570 -0.052 0.000 2.330 310 I HA 0.206 4.328 4.170 -0.080 0.000 0.289 310 I C -0.183 175.933 176.117 -0.001 0.000 1.001 310 I CA -0.797 60.478 61.300 -0.041 0.000 1.193 310 I CB 1.039 39.011 38.000 -0.046 0.000 1.345 310 I HN 0.188 nan 8.210 nan 0.000 0.461 311 I N 5.194 125.796 120.570 0.053 0.000 2.371 311 I HA 0.193 4.316 4.170 -0.080 0.000 0.282 311 I C 0.477 176.664 176.117 0.116 0.000 1.031 311 I CA -0.218 61.164 61.300 0.138 0.000 1.180 311 I CB 1.018 39.245 38.000 0.379 0.000 1.336 311 I HN 0.433 nan 8.210 nan 0.000 0.467 312 S N 6.522 122.245 115.700 0.039 0.000 2.505 312 S HA 0.223 4.645 4.470 -0.080 0.000 0.276 312 S C 0.403 175.006 174.600 0.006 0.000 1.274 312 S CA -0.489 57.718 58.200 0.011 0.000 1.053 312 S CB 0.527 63.710 63.200 -0.029 0.000 0.919 312 S HN 0.325 nan 8.310 nan 0.000 0.490 313 K N 3.085 123.475 120.400 -0.017 0.000 2.339 313 K HA 0.255 4.527 4.320 -0.080 0.000 0.286 313 K C -0.454 176.103 176.600 -0.072 0.000 1.050 313 K CA -0.335 55.906 56.287 -0.076 0.000 0.956 313 K CB 0.540 32.951 32.500 -0.148 0.000 0.990 313 K HN 0.420 nan 8.250 nan 0.000 0.475 314 I N 3.164 123.704 120.570 -0.049 0.000 2.312 314 I HA 0.130 4.252 4.170 -0.080 0.000 0.290 314 I C 0.712 176.793 176.117 -0.060 0.000 1.008 314 I CA 0.233 61.527 61.300 -0.011 0.000 1.226 314 I CB 1.019 39.054 38.000 0.058 0.000 1.371 314 I HN 0.741 nan 8.210 nan 0.000 0.468 315 E N 4.145 124.315 120.200 -0.050 0.000 2.743 315 E HA 0.095 4.397 4.350 -0.080 0.000 0.222 315 E C -0.623 176.036 176.600 0.099 0.000 0.959 315 E CA -0.138 56.222 56.400 -0.066 0.000 1.198 315 E CB 0.772 30.244 29.700 -0.381 0.000 1.100 315 E HN 0.866 nan 8.360 nan 0.000 0.518 316 N N -2.531 116.239 118.700 0.117 0.000 3.179 316 N HA 0.019 4.711 4.740 -0.080 0.000 0.250 316 N C 0.258 175.853 175.510 0.141 0.000 1.507 316 N CA -0.659 52.480 53.050 0.149 0.000 0.883 316 N CB 0.370 38.975 38.487 0.197 0.000 1.435 316 N HN -0.178 nan 8.380 nan 0.000 0.532 317 H N -0.265 118.834 119.070 0.047 0.000 2.265 317 H HA -0.175 4.332 4.556 -0.080 0.000 0.295 317 H C 1.198 176.551 175.328 0.042 0.000 1.084 317 H CA 2.638 58.705 56.048 0.032 0.000 1.261 317 H CB 0.141 29.917 29.762 0.024 0.000 1.360 317 H HN 0.810 nan 8.280 nan 0.000 0.487 318 E N -0.287 119.954 120.200 0.068 0.000 2.049 318 E HA -0.170 4.132 4.350 -0.080 0.000 0.198 318 E C 2.460 179.054 176.600 -0.010 0.000 1.007 318 E CA 1.480 57.883 56.400 0.006 0.000 0.809 318 E CB -0.544 29.191 29.700 0.059 0.000 0.749 318 E HN 0.578 nan 8.360 nan 0.000 0.450 319 G N 0.361 109.184 108.800 0.038 0.000 2.476 319 G HA2 -0.304 3.608 3.960 -0.080 0.000 0.218 319 G HA3 -0.304 3.608 3.960 -0.080 0.000 0.218 319 G C 1.692 176.626 174.900 0.057 0.000 1.164 319 G CA 1.275 46.405 45.100 0.050 0.000 0.768 319 G HN 0.281 nan 8.290 nan 0.000 0.560 320 V N 0.689 120.612 119.914 0.015 0.000 2.287 320 V HA -0.158 3.914 4.120 -0.080 0.000 0.248 320 V C 2.888 178.959 176.094 -0.039 0.000 1.053 320 V CA 2.050 64.345 62.300 -0.010 0.000 1.027 320 V CB -0.363 31.418 31.823 -0.070 0.000 0.646 320 V HN 0.167 nan 8.190 nan 0.000 0.447 321 K N 0.486 120.795 120.400 -0.152 0.000 2.103 321 K HA -0.085 4.187 4.320 -0.080 0.000 0.207 321 K C 1.909 178.497 176.600 -0.020 0.000 1.048 321 K CA 1.409 57.613 56.287 -0.139 0.000 0.930 321 K CB -0.283 32.081 32.500 -0.227 0.000 0.716 321 K HN 0.499 nan 8.250 nan 0.000 0.444 322 R N -0.775 119.732 120.500 0.012 0.000 2.507 322 R HA 0.110 4.402 4.340 -0.080 0.000 0.298 322 R C 1.573 177.902 176.300 0.048 0.000 0.999 322 R CA -0.302 55.812 56.100 0.023 0.000 1.082 322 R CB -0.275 30.025 30.300 0.001 0.000 1.246 322 R HN 0.064 nan 8.270 nan 0.000 0.553 323 F N 2.869 122.790 119.950 -0.048 0.000 2.111 323 F HA -0.346 4.135 4.527 -0.078 0.000 0.300 323 F C 1.485 177.268 175.800 -0.029 0.000 1.088 323 F CA 1.946 59.922 58.000 -0.039 0.000 1.243 323 F CB 0.089 39.062 39.000 -0.044 0.000 0.996 323 F HN 0.000 nan 8.300 nan 0.000 0.483 324 D N 0.430 120.866 120.400 0.059 0.000 2.084 324 D HA -0.238 4.354 4.640 -0.080 0.000 0.194 324 D C 2.229 178.435 176.300 -0.156 0.000 0.990 324 D CA 1.848 55.815 54.000 -0.054 0.000 0.826 324 D CB -0.715 40.126 40.800 0.069 0.000 0.971 324 D HN 0.704 nan 8.370 nan 0.000 0.453 325 E N 0.942 121.085 120.200 -0.096 0.000 2.058 325 E HA -0.189 4.113 4.350 -0.080 0.000 0.194 325 E C 2.316 178.827 176.600 -0.148 0.000 0.997 325 E CA 0.935 57.279 56.400 -0.094 0.000 0.801 325 E CB -0.586 29.081 29.700 -0.055 0.000 0.746 325 E HN 0.220 nan 8.360 nan 0.000 0.450 326 I N 1.800 122.256 120.570 -0.190 0.000 2.127 326 I HA -0.286 3.836 4.170 -0.080 0.000 0.241 326 I C 2.730 178.666 176.117 -0.302 0.000 1.075 326 I CA 1.165 62.336 61.300 -0.215 0.000 1.334 326 I CB -0.453 37.427 38.000 -0.199 0.000 1.040 326 I HN 0.200 nan 8.210 nan 0.000 0.405 327 L N 0.424 121.330 121.223 -0.528 0.000 2.081 327 L HA -0.292 4.000 4.340 -0.080 0.000 0.212 327 L C 2.492 179.215 176.870 -0.245 0.000 1.080 327 L CA 1.898 56.447 54.840 -0.485 0.000 0.754 327 L CB -0.389 41.284 42.059 -0.643 0.000 0.893 327 L HN 0.419 nan 8.230 nan 0.000 0.433 328 E N -1.011 119.072 120.200 -0.195 0.000 2.208 328 E HA -0.139 4.163 4.350 -0.080 0.000 0.193 328 E C 1.763 178.302 176.600 -0.100 0.000 0.988 328 E CA 0.883 57.210 56.400 -0.123 0.000 0.828 328 E CB 0.304 29.949 29.700 -0.093 0.000 0.763 328 E HN 0.422 nan 8.360 nan 0.000 0.478 329 V N 0.135 119.987 119.914 -0.104 0.000 3.621 329 V HA 0.092 4.164 4.120 -0.080 0.000 0.285 329 V C 0.479 176.528 176.094 -0.075 0.000 1.346 329 V CA 0.070 62.323 62.300 -0.078 0.000 1.104 329 V CB 0.911 32.694 31.823 -0.067 0.000 0.913 329 V HN 0.008 nan 8.190 nan 0.000 0.432 330 S N 0.222 115.868 115.700 -0.091 0.000 2.758 330 S HA 0.363 4.785 4.470 -0.080 0.000 0.292 330 S C 0.431 174.992 174.600 -0.066 0.000 1.131 330 S CA -0.589 57.567 58.200 -0.073 0.000 0.997 330 S CB 1.285 64.438 63.200 -0.079 0.000 1.111 330 S HN 0.320 nan 8.310 nan 0.000 0.552 331 D N 0.183 120.555 120.400 -0.046 0.000 2.360 331 D HA 0.322 4.914 4.640 -0.080 0.000 0.210 331 D C 0.791 177.073 176.300 -0.030 0.000 1.047 331 D CA 0.455 54.430 54.000 -0.042 0.000 0.854 331 D CB 0.573 41.354 40.800 -0.032 0.000 0.936 331 D HN 0.638 nan 8.370 nan 0.000 0.514 332 G N -0.031 108.758 108.800 -0.019 0.000 2.321 332 G HA2 0.392 4.304 3.960 -0.080 0.000 0.296 332 G HA3 0.392 4.304 3.960 -0.080 0.000 0.296 332 G C -1.973 172.937 174.900 0.017 0.000 1.287 332 G CA -0.617 44.487 45.100 0.008 0.000 0.846 332 G HN -0.051 nan 8.290 nan 0.000 0.508 333 I N 0.221 120.818 120.570 0.046 0.000 2.918 333 I HA 0.535 4.657 4.170 -0.080 0.000 0.301 333 I C -0.800 175.337 176.117 0.032 0.000 1.312 333 I CA -0.619 60.710 61.300 0.049 0.000 1.007 333 I CB 2.171 40.234 38.000 0.106 0.000 1.281 333 I HN 0.666 nan 8.210 nan 0.000 0.440 334 M N 5.061 124.658 119.600 -0.004 0.000 2.190 334 M HA 0.444 4.876 4.480 -0.080 0.000 0.312 334 M C -1.457 174.809 176.300 -0.058 0.000 0.990 334 M CA -0.770 54.483 55.300 -0.079 0.000 0.927 334 M CB 1.694 34.179 32.600 -0.192 0.000 1.571 334 M HN 0.248 nan 8.290 nan 0.000 0.427 335 V N 4.793 124.676 119.914 -0.053 0.000 2.356 335 V HA 0.292 4.365 4.120 -0.080 0.000 0.258 335 V C 0.508 176.559 176.094 -0.072 0.000 1.065 335 V CA -0.386 61.889 62.300 -0.043 0.000 0.935 335 V CB 0.429 32.235 31.823 -0.028 0.000 1.061 335 V HN 0.867 nan 8.190 nan 0.000 0.484 336 A N 5.389 128.158 122.820 -0.085 0.000 2.910 336 A HA 0.416 4.688 4.320 -0.080 0.000 0.316 336 A C 1.283 178.823 177.584 -0.073 0.000 1.493 336 A CA -0.454 51.517 52.037 -0.109 0.000 1.150 336 A CB -0.227 18.671 19.000 -0.171 0.000 1.159 336 A HN 0.851 nan 8.150 nan 0.000 0.526 337 R N 1.374 121.844 120.500 -0.050 0.000 2.189 337 R HA -0.055 4.237 4.340 -0.080 0.000 0.218 337 R C 2.277 178.566 176.300 -0.019 0.000 1.074 337 R CA 1.329 57.413 56.100 -0.025 0.000 0.991 337 R CB -0.021 30.271 30.300 -0.013 0.000 0.883 337 R HN 0.744 nan 8.270 nan 0.000 0.457 338 G N 1.147 109.931 108.800 -0.027 0.000 2.587 338 G HA2 -0.298 3.614 3.960 -0.080 0.000 0.217 338 G HA3 -0.298 3.614 3.960 -0.080 0.000 0.217 338 G C 0.948 175.848 174.900 0.000 0.000 1.240 338 G CA 1.334 46.428 45.100 -0.011 0.000 0.794 338 G HN 0.256 nan 8.290 nan 0.000 0.580 339 D N -0.073 120.325 120.400 -0.004 0.000 2.183 339 D HA -0.023 4.569 4.640 -0.080 0.000 0.205 339 D C 2.474 178.797 176.300 0.038 0.000 0.962 339 D CA 0.376 54.410 54.000 0.055 0.000 0.849 339 D CB -0.015 40.865 40.800 0.134 0.000 0.978 339 D HN 0.183 nan 8.370 nan 0.000 0.488 340 L N 1.267 122.494 121.223 0.007 0.000 2.127 340 L HA -0.025 4.267 4.340 -0.080 0.000 0.211 340 L C 1.996 178.868 176.870 0.003 0.000 1.089 340 L CA 1.628 56.476 54.840 0.014 0.000 0.757 340 L CB -0.605 41.451 42.059 -0.006 0.000 0.899 340 L HN -0.026 nan 8.230 nan 0.000 0.434 341 G N -1.399 107.396 108.800 -0.008 0.000 3.088 341 G HA2 0.081 3.993 3.960 -0.080 0.000 0.212 341 G HA3 0.081 3.993 3.960 -0.080 0.000 0.212 341 G C 1.248 176.116 174.900 -0.054 0.000 1.173 341 G CA 0.447 45.537 45.100 -0.016 0.000 0.779 341 G HN 0.486 nan 8.290 nan 0.000 0.540 342 I N -0.962 119.561 120.570 -0.079 0.000 4.244 342 I HA 0.145 4.267 4.170 -0.080 0.000 0.318 342 I C 1.735 177.721 176.117 -0.218 0.000 1.282 342 I CA 0.056 61.236 61.300 -0.201 0.000 1.276 342 I CB 0.239 38.128 38.000 -0.185 0.000 1.183 342 I HN -0.050 nan 8.210 nan 0.000 0.431 343 E N 2.090 122.240 120.200 -0.084 0.000 2.285 343 E HA 0.101 4.403 4.350 -0.080 0.000 0.194 343 E C 0.777 177.352 176.600 -0.040 0.000 0.997 343 E CA 0.696 57.075 56.400 -0.036 0.000 0.845 343 E CB 0.462 30.195 29.700 0.055 0.000 0.782 343 E HN 0.585 nan 8.360 nan 0.000 0.491 344 I N -2.754 117.792 120.570 -0.041 0.000 3.145 344 I HA 0.513 4.635 4.170 -0.080 0.000 0.313 344 I C -2.724 173.368 176.117 -0.042 0.000 1.122 344 I CA -2.975 58.304 61.300 -0.035 0.000 0.987 344 I CB 2.096 40.110 38.000 0.023 0.000 1.236 344 I HN -0.367 nan 8.210 nan 0.000 0.453 345 P HA 0.097 nan 4.420 nan 0.000 0.266 345 P C 0.250 177.555 177.300 0.009 0.000 1.195 345 P CA 0.061 63.157 63.100 -0.006 0.000 0.768 345 P CB 0.897 32.602 31.700 0.009 0.000 0.838 346 A N 3.091 125.922 122.820 0.017 0.000 2.067 346 A HA -0.176 4.096 4.320 -0.080 0.000 0.219 346 A C 1.498 179.124 177.584 0.071 0.000 1.158 346 A CA 1.349 53.406 52.037 0.033 0.000 0.661 346 A CB -0.829 18.190 19.000 0.031 0.000 0.801 346 A HN 0.570 nan 8.150 nan 0.000 0.452 347 E N 0.319 120.568 120.200 0.082 0.000 2.418 347 E HA -0.055 4.247 4.350 -0.080 0.000 0.197 347 E C 1.529 178.248 176.600 0.198 0.000 1.026 347 E CA 1.028 57.513 56.400 0.142 0.000 0.862 347 E CB -0.119 29.652 29.700 0.119 0.000 0.799 347 E HN 0.637 nan 8.360 nan 0.000 0.518 348 K N -0.001 120.449 120.400 0.082 0.000 2.334 348 K HA 0.109 4.381 4.320 -0.080 0.000 0.195 348 K C 1.771 178.313 176.600 -0.096 0.000 1.045 348 K CA 0.252 56.520 56.287 -0.031 0.000 1.004 348 K CB 0.337 32.815 32.500 -0.038 0.000 0.837 348 K HN -0.049 nan 8.250 nan 0.000 0.510 349 V N 2.426 122.343 119.914 0.005 0.000 2.236 349 V HA -0.356 3.716 4.120 -0.080 0.000 0.255 349 V C 2.182 178.262 176.094 -0.024 0.000 1.068 349 V CA 2.480 64.780 62.300 -0.001 0.000 1.044 349 V CB -0.924 30.925 31.823 0.044 0.000 0.653 349 V HN 0.404 nan 8.190 nan 0.000 0.448 350 F N 0.536 120.476 119.950 -0.016 0.000 2.271 350 F HA -0.207 4.274 4.527 -0.077 0.000 0.302 350 F C 1.832 177.616 175.800 -0.027 0.000 1.063 350 F CA 1.779 59.768 58.000 -0.019 0.000 1.362 350 F CB -0.897 38.096 39.000 -0.012 0.000 1.060 350 F HN 0.134 nan 8.300 nan 0.000 0.521 351 L N 0.493 121.174 121.223 -0.904 0.000 2.095 351 L HA 0.030 4.322 4.340 -0.080 0.000 0.204 351 L C 3.005 179.682 176.870 -0.322 0.000 1.080 351 L CA 0.920 55.359 54.840 -0.669 0.000 0.759 351 L CB -1.249 40.420 42.059 -0.650 0.000 0.914 351 L HN 0.285 nan 8.230 nan 0.000 0.439 352 A N 0.051 122.727 122.820 -0.240 0.000 1.858 352 A HA -0.294 3.978 4.320 -0.080 0.000 0.216 352 A C 2.291 179.777 177.584 -0.163 0.000 1.190 352 A CA 1.967 53.894 52.037 -0.183 0.000 0.617 352 A CB -0.761 18.167 19.000 -0.120 0.000 0.827 352 A HN 0.493 nan 8.150 nan 0.000 0.443 353 Q N -0.133 119.607 119.800 -0.101 0.000 2.045 353 Q HA -0.275 4.017 4.340 -0.080 0.000 0.206 353 Q C 2.027 177.984 176.000 -0.071 0.000 0.991 353 Q CA 2.300 58.066 55.803 -0.061 0.000 0.851 353 Q CB -0.237 28.499 28.738 -0.004 0.000 0.911 353 Q HN 0.648 nan 8.270 nan 0.000 0.418 354 K N -0.015 120.349 120.400 -0.060 0.000 2.026 354 K HA -0.165 4.107 4.320 -0.080 0.000 0.208 354 K C 2.269 178.811 176.600 -0.097 0.000 1.048 354 K CA 1.506 57.767 56.287 -0.044 0.000 0.929 354 K CB -0.315 32.185 32.500 0.000 0.000 0.713 354 K HN 0.409 nan 8.250 nan 0.000 0.439 355 M N 0.772 120.276 119.600 -0.160 0.000 2.080 355 M HA -0.203 4.229 4.480 -0.080 0.000 0.260 355 M C 2.026 178.157 176.300 -0.283 0.000 1.068 355 M CA 1.762 56.935 55.300 -0.212 0.000 1.109 355 M CB -0.197 32.245 32.600 -0.263 0.000 1.342 355 M HN 0.206 nan 8.290 nan 0.000 0.405 356 M N -0.138 119.259 119.600 -0.340 0.000 2.099 356 M HA -0.183 4.250 4.480 -0.080 0.000 0.262 356 M C 2.134 178.362 176.300 -0.121 0.000 1.067 356 M CA 1.397 56.448 55.300 -0.415 0.000 1.124 356 M CB -0.469 31.947 32.600 -0.306 0.000 1.353 356 M HN 0.276 nan 8.290 nan 0.000 0.410 357 I N 0.019 120.551 120.570 -0.063 0.000 2.248 357 I HA -0.256 3.866 4.170 -0.080 0.000 0.248 357 I C 2.494 178.619 176.117 0.012 0.000 1.107 357 I CA 1.604 62.903 61.300 -0.001 0.000 1.373 357 I CB -1.056 36.944 38.000 -0.001 0.000 1.055 357 I HN 0.395 nan 8.210 nan 0.000 0.418 358 G N 0.478 109.264 108.800 -0.022 0.000 2.414 358 G HA2 -0.204 3.708 3.960 -0.080 0.000 0.215 358 G HA3 -0.204 3.708 3.960 -0.080 0.000 0.215 358 G C 1.781 176.699 174.900 0.031 0.000 1.188 358 G CA 0.389 45.486 45.100 -0.005 0.000 0.783 358 G HN 0.240 nan 8.290 nan 0.000 0.537 359 R N -0.492 120.018 120.500 0.016 0.000 2.082 359 R HA -0.081 4.211 4.340 -0.080 0.000 0.234 359 R C 2.760 179.168 176.300 0.179 0.000 1.136 359 R CA 1.592 57.760 56.100 0.113 0.000 0.935 359 R CB -1.020 29.382 30.300 0.169 0.000 0.842 359 R HN 0.382 nan 8.270 nan 0.000 0.430 360 C N 0.530 119.962 119.300 0.220 0.000 2.349 360 C HA -0.213 4.199 4.460 -0.080 0.000 0.274 360 C C 2.284 177.353 174.990 0.132 0.000 1.178 360 C CA 1.225 60.346 59.018 0.171 0.000 1.769 360 C CB -1.377 26.459 27.740 0.160 0.000 2.047 360 C HN 0.609 nan 8.230 nan 0.000 0.448 361 N N 0.074 118.846 118.700 0.120 0.000 2.069 361 N HA -0.235 4.457 4.740 -0.080 0.000 0.196 361 N C 1.553 177.203 175.510 0.233 0.000 1.024 361 N CA 1.602 54.739 53.050 0.146 0.000 0.869 361 N CB -0.310 38.235 38.487 0.096 0.000 1.035 361 N HN 0.419 nan 8.380 nan 0.000 0.434 362 L N 0.996 122.335 121.223 0.192 0.000 2.017 362 L HA -0.120 4.172 4.340 -0.080 0.000 0.208 362 L C 2.184 179.278 176.870 0.373 0.000 1.073 362 L CA 1.422 56.407 54.840 0.242 0.000 0.745 362 L CB -0.341 41.809 42.059 0.152 0.000 0.894 362 L HN 0.102 nan 8.230 nan 0.000 0.432 363 A N -1.106 121.832 122.820 0.197 0.000 2.209 363 A HA 0.231 4.503 4.320 -0.080 0.000 0.212 363 A C 1.636 179.102 177.584 -0.198 0.000 1.158 363 A CA 0.743 52.808 52.037 0.047 0.000 0.742 363 A CB -0.938 18.067 19.000 0.007 0.000 0.790 363 A HN 0.683 nan 8.150 nan 0.000 0.472 364 G N -0.713 107.990 108.800 -0.161 0.000 2.176 364 G HA2 -0.245 3.667 3.960 -0.080 0.000 0.252 364 G HA3 -0.245 3.667 3.960 -0.080 0.000 0.252 364 G C -0.014 174.697 174.900 -0.315 0.000 1.024 364 G CA 0.585 45.295 45.100 -0.650 0.000 0.755 364 G HN 0.589 nan 8.290 nan 0.000 0.507 365 K N 0.333 120.660 120.400 -0.122 0.000 2.259 365 K HA 0.514 4.786 4.320 -0.080 0.000 0.252 365 K C -2.779 173.818 176.600 -0.005 0.000 0.936 365 K CA -2.141 54.101 56.287 -0.075 0.000 0.810 365 K CB 2.543 35.002 32.500 -0.070 0.000 1.143 365 K HN -0.043 nan 8.250 nan 0.000 0.427 366 P HA 0.081 nan 4.420 nan 0.000 0.276 366 P C -0.879 176.449 177.300 0.047 0.000 1.230 366 P CA -0.409 62.712 63.100 0.034 0.000 0.776 366 P CB 0.861 32.585 31.700 0.040 0.000 0.888 367 V N 4.513 124.458 119.914 0.051 0.000 2.680 367 V HA 0.527 4.599 4.120 -0.080 0.000 0.309 367 V C -0.923 175.188 176.094 0.028 0.000 1.052 367 V CA -0.865 61.464 62.300 0.049 0.000 0.908 367 V CB 2.368 34.226 31.823 0.058 0.000 1.001 367 V HN 0.188 nan 8.190 nan 0.000 0.431 368 V N 5.356 125.271 119.914 0.001 0.000 2.540 368 V HA 0.455 4.527 4.120 -0.080 0.000 0.302 368 V C -0.284 175.776 176.094 -0.057 0.000 1.035 368 V CA -0.627 61.648 62.300 -0.042 0.000 0.873 368 V CB 1.615 33.366 31.823 -0.119 0.000 0.992 368 V HN 1.035 nan 8.190 nan 0.000 0.428 369 C N 5.254 124.525 119.300 -0.048 0.000 2.303 369 C HA 0.899 5.311 4.460 -0.080 0.000 0.326 369 C C 0.464 175.417 174.990 -0.062 0.000 1.285 369 C CA -0.109 58.883 59.018 -0.043 0.000 1.675 369 C CB -0.378 27.352 27.740 -0.017 0.000 2.289 369 C HN 1.090 nan 8.230 nan 0.000 0.512 370 A N 4.538 127.315 122.820 -0.072 0.000 2.413 370 A HA 0.931 5.203 4.320 -0.080 0.000 0.307 370 A C -0.110 177.443 177.584 -0.053 0.000 1.087 370 A CA -0.142 51.844 52.037 -0.084 0.000 0.750 370 A CB 0.942 19.859 19.000 -0.138 0.000 1.296 370 A HN 1.474 nan 8.150 nan 0.000 0.423 371 T N 1.398 115.926 114.554 -0.043 0.000 0.630 371 T HA -0.088 4.214 4.350 -0.080 0.000 0.765 371 T C -0.069 174.626 174.700 -0.008 0.000 0.991 371 T CA 0.680 62.766 62.100 -0.024 0.000 4.032 371 T CB -1.427 67.424 68.868 -0.028 0.000 2.278 371 T HN 1.538 nan 8.240 nan 0.000 0.395 372 Q N -0.001 119.800 119.800 0.002 0.000 2.502 372 Q HA -0.226 4.066 4.340 -0.080 0.000 0.273 372 Q C 1.229 177.234 176.000 0.008 0.000 1.127 372 Q CA 1.402 57.211 55.803 0.009 0.000 0.952 372 Q CB -1.330 27.415 28.738 0.011 0.000 1.333 372 Q HN 0.870 nan 8.270 nan 0.000 0.494 373 M N -0.928 118.675 119.600 0.006 0.000 2.447 373 M HA -0.011 4.421 4.480 -0.080 0.000 0.264 373 M C 0.727 177.032 176.300 0.009 0.000 1.095 373 M CA 0.929 56.232 55.300 0.006 0.000 1.125 373 M CB 0.338 32.940 32.600 0.003 0.000 1.389 373 M HN 0.120 nan 8.290 nan 0.000 0.459 374 L N -0.611 120.620 121.223 0.013 0.000 3.439 374 L HA 0.206 4.498 4.340 -0.080 0.000 0.313 374 L C 1.369 178.252 176.870 0.021 0.000 1.292 374 L CA 0.214 55.063 54.840 0.015 0.000 1.020 374 L CB -0.055 42.016 42.059 0.020 0.000 1.424 374 L HN 0.034 nan 8.230 nan 0.000 0.612 375 E N 0.470 120.683 120.200 0.022 0.000 2.196 375 E HA -0.356 3.946 4.350 -0.080 0.000 0.222 375 E C 2.007 178.626 176.600 0.032 0.000 1.072 375 E CA 2.280 58.696 56.400 0.027 0.000 0.902 375 E CB -0.092 29.622 29.700 0.023 0.000 0.780 375 E HN 0.639 nan 8.360 nan 0.000 0.467 376 S N 0.747 116.460 115.700 0.022 0.000 2.383 376 S HA -0.171 4.251 4.470 -0.080 0.000 0.229 376 S C 2.076 176.695 174.600 0.032 0.000 1.030 376 S CA 1.559 59.772 58.200 0.020 0.000 1.002 376 S CB -0.491 62.711 63.200 0.003 0.000 0.829 376 S HN 0.237 nan 8.310 nan 0.000 0.467 377 M N 0.906 120.522 119.600 0.027 0.000 2.337 377 M HA -0.057 4.375 4.480 -0.080 0.000 0.261 377 M C 2.070 178.463 176.300 0.155 0.000 1.067 377 M CA 1.167 56.501 55.300 0.057 0.000 1.074 377 M CB -1.126 31.504 32.600 0.049 0.000 1.395 377 M HN 0.324 nan 8.290 nan 0.000 0.431 378 I N 0.088 120.724 120.570 0.109 0.000 2.300 378 I HA -0.304 3.818 4.170 -0.080 0.000 0.252 378 I C 1.902 178.113 176.117 0.157 0.000 1.119 378 I CA 1.446 62.813 61.300 0.112 0.000 1.384 378 I CB -0.294 37.745 38.000 0.066 0.000 1.062 378 I HN 0.324 nan 8.210 nan 0.000 0.426 379 T N -0.704 113.945 114.554 0.159 0.000 2.975 379 T HA 0.207 4.510 4.350 -0.080 0.000 0.257 379 T C 0.282 175.135 174.700 0.254 0.000 1.003 379 T CA 0.022 62.228 62.100 0.176 0.000 0.932 379 T CB 0.489 69.415 68.868 0.097 0.000 1.087 379 T HN 0.121 nan 8.240 nan 0.000 0.512 380 K N 1.101 121.599 120.400 0.164 0.000 2.512 380 K HA 0.369 4.641 4.320 -0.080 0.000 0.263 380 K C -2.436 173.868 176.600 -0.493 0.000 0.966 380 K CA -2.055 54.195 56.287 -0.062 0.000 0.851 380 K CB 2.418 34.887 32.500 -0.051 0.000 1.395 380 K HN -0.309 nan 8.250 nan 0.000 0.440 381 P HA 0.050 nan 4.420 nan 0.000 0.249 381 P C -0.555 176.463 177.300 -0.470 0.000 1.229 381 P CA 0.351 62.806 63.100 -1.075 0.000 0.788 381 P CB 0.554 31.738 31.700 -0.861 0.000 1.072 382 R N 0.084 120.416 120.500 -0.280 0.000 2.725 382 R HA 0.533 4.825 4.340 -0.080 0.000 0.277 382 R C -2.903 173.338 176.300 -0.098 0.000 0.987 382 R CA -2.291 53.718 56.100 -0.152 0.000 0.901 382 R CB 0.757 30.990 30.300 -0.112 0.000 1.207 382 R HN -0.067 nan 8.270 nan 0.000 0.463 383 P HA 0.203 nan 4.420 nan 0.000 0.278 383 P C -0.079 177.202 177.300 -0.032 0.000 1.266 383 P CA -0.423 62.654 63.100 -0.039 0.000 0.807 383 P CB 0.408 32.093 31.700 -0.025 0.000 1.094 384 T N -1.140 113.401 114.554 -0.021 0.000 2.766 384 T HA 0.158 4.460 4.350 -0.080 0.000 0.295 384 T C 1.379 176.068 174.700 -0.018 0.000 1.024 384 T CA -0.496 61.593 62.100 -0.018 0.000 1.018 384 T CB 0.338 69.199 68.868 -0.012 0.000 1.002 384 T HN 0.152 nan 8.240 nan 0.000 0.532 385 R N 0.805 121.295 120.500 -0.017 0.000 2.096 385 R HA -0.010 4.282 4.340 -0.080 0.000 0.235 385 R C 2.749 179.040 176.300 -0.015 0.000 1.127 385 R CA 1.539 57.629 56.100 -0.017 0.000 0.968 385 R CB -1.945 28.345 30.300 -0.018 0.000 0.861 385 R HN 0.857 nan 8.270 nan 0.000 0.440 386 A N 1.635 124.447 122.820 -0.014 0.000 1.873 386 A HA -0.234 4.038 4.320 -0.080 0.000 0.218 386 A C 2.111 179.689 177.584 -0.009 0.000 1.193 386 A CA 1.862 53.891 52.037 -0.012 0.000 0.629 386 A CB -0.437 18.557 19.000 -0.010 0.000 0.826 386 A HN 0.433 nan 8.150 nan 0.000 0.447 387 E N -1.210 118.986 120.200 -0.007 0.000 2.031 387 E HA -0.122 4.180 4.350 -0.080 0.000 0.193 387 E C 2.149 178.747 176.600 -0.004 0.000 0.994 387 E CA 1.484 57.882 56.400 -0.003 0.000 0.800 387 E CB -0.530 29.169 29.700 -0.002 0.000 0.752 387 E HN 0.517 nan 8.360 nan 0.000 0.447 388 T N 0.575 115.124 114.554 -0.007 0.000 2.624 388 T HA -0.265 4.037 4.350 -0.080 0.000 0.268 388 T C 2.101 176.798 174.700 -0.005 0.000 1.041 388 T CA 1.882 63.978 62.100 -0.007 0.000 1.159 388 T CB -0.442 68.419 68.868 -0.011 0.000 0.863 388 T HN 0.219 nan 8.240 nan 0.000 0.434 389 S N 0.616 116.311 115.700 -0.007 0.000 2.419 389 S HA -0.172 4.250 4.470 -0.080 0.000 0.233 389 S C 1.830 176.429 174.600 -0.001 0.000 1.016 389 S CA 1.998 60.194 58.200 -0.006 0.000 0.974 389 S CB -0.571 62.622 63.200 -0.011 0.000 0.786 389 S HN 0.528 nan 8.310 nan 0.000 0.492 390 D N 0.616 121.015 120.400 -0.001 0.000 2.133 390 D HA -0.108 4.484 4.640 -0.080 0.000 0.195 390 D C 1.845 178.151 176.300 0.009 0.000 0.997 390 D CA 1.577 55.580 54.000 0.004 0.000 0.840 390 D CB -0.351 40.452 40.800 0.004 0.000 0.947 390 D HN 0.325 nan 8.370 nan 0.000 0.452 391 V N 0.805 120.723 119.914 0.008 0.000 2.237 391 V HA -0.249 3.823 4.120 -0.080 0.000 0.245 391 V C 2.630 178.732 176.094 0.014 0.000 1.046 391 V CA 1.986 64.292 62.300 0.010 0.000 1.007 391 V CB -1.155 30.674 31.823 0.009 0.000 0.638 391 V HN 0.352 nan 8.190 nan 0.000 0.445 392 A N 0.408 123.236 122.820 0.012 0.000 1.917 392 A HA -0.279 3.994 4.320 -0.080 0.000 0.219 392 A C 2.060 179.660 177.584 0.028 0.000 1.182 392 A CA 2.281 54.329 52.037 0.018 0.000 0.633 392 A CB -0.740 18.269 19.000 0.015 0.000 0.819 392 A HN 0.639 nan 8.150 nan 0.000 0.448 393 N N 0.130 118.845 118.700 0.026 0.000 2.270 393 N HA -0.064 4.628 4.740 -0.080 0.000 0.181 393 N C 1.908 177.439 175.510 0.035 0.000 1.016 393 N CA 1.306 54.377 53.050 0.035 0.000 0.870 393 N CB -0.489 38.017 38.487 0.032 0.000 0.979 393 N HN 0.485 nan 8.380 nan 0.000 0.431 394 A N 0.883 123.719 122.820 0.027 0.000 1.978 394 A HA -0.090 4.182 4.320 -0.080 0.000 0.220 394 A C 2.513 180.113 177.584 0.027 0.000 1.170 394 A CA 1.223 53.275 52.037 0.024 0.000 0.636 394 A CB -0.604 18.406 19.000 0.017 0.000 0.810 394 A HN 0.105 nan 8.150 nan 0.000 0.448 395 V N -0.358 119.573 119.914 0.029 0.000 2.283 395 V HA -0.149 3.923 4.120 -0.080 0.000 0.243 395 V C 2.442 178.557 176.094 0.036 0.000 1.039 395 V CA 1.453 63.772 62.300 0.032 0.000 1.016 395 V CB -0.600 31.242 31.823 0.032 0.000 0.650 395 V HN 0.464 nan 8.190 nan 0.000 0.449 396 L N 0.229 121.478 121.223 0.044 0.000 2.079 396 L HA -0.178 4.114 4.340 -0.080 0.000 0.210 396 L C 2.224 179.119 176.870 0.042 0.000 1.081 396 L CA 1.883 56.756 54.840 0.055 0.000 0.752 396 L CB -1.603 40.505 42.059 0.082 0.000 0.896 396 L HN 0.383 nan 8.230 nan 0.000 0.433 397 D N -0.425 119.997 120.400 0.037 0.000 2.149 397 D HA -0.082 4.510 4.640 -0.080 0.000 0.198 397 D C 1.839 178.151 176.300 0.020 0.000 0.990 397 D CA 1.580 55.596 54.000 0.026 0.000 0.839 397 D CB -0.036 40.782 40.800 0.029 0.000 0.948 397 D HN 0.463 nan 8.370 nan 0.000 0.460 398 G N -1.001 107.815 108.800 0.027 0.000 2.318 398 G HA2 -0.047 3.865 3.960 -0.080 0.000 0.172 398 G HA3 -0.047 3.865 3.960 -0.080 0.000 0.172 398 G C 0.457 175.380 174.900 0.038 0.000 1.002 398 G CA 0.148 45.267 45.100 0.033 0.000 0.697 398 G HN 0.575 nan 8.290 nan 0.000 0.483 399 A N 0.632 123.471 122.820 0.031 0.000 2.609 399 A HA 0.378 4.650 4.320 -0.080 0.000 0.232 399 A C 1.272 178.877 177.584 0.035 0.000 1.041 399 A CA 1.314 53.369 52.037 0.029 0.000 0.753 399 A CB 0.194 19.205 19.000 0.019 0.000 0.966 399 A HN 0.277 nan 8.150 nan 0.000 0.510 400 D N 0.073 120.495 120.400 0.037 0.000 2.110 400 D HA 0.001 4.593 4.640 -0.080 0.000 0.202 400 D C 0.524 176.843 176.300 0.031 0.000 0.975 400 D CA 1.866 55.889 54.000 0.039 0.000 0.839 400 D CB -0.010 40.817 40.800 0.045 0.000 0.996 400 D HN 0.741 nan 8.370 nan 0.000 0.464 401 C N 0.971 120.286 119.300 0.025 0.000 2.994 401 C HA 0.767 5.179 4.460 -0.080 0.000 0.304 401 C C 0.004 174.993 174.990 -0.002 0.000 1.273 401 C CA -1.365 57.663 59.018 0.017 0.000 1.537 401 C CB 1.647 29.404 27.740 0.029 0.000 2.001 401 C HN 0.262 nan 8.230 nan 0.000 0.471 402 I N -0.163 120.406 120.570 -0.002 0.000 2.846 402 I HA 0.866 4.988 4.170 -0.080 0.000 0.307 402 I C -0.935 175.173 176.117 -0.015 0.000 1.053 402 I CA -0.900 60.394 61.300 -0.011 0.000 1.050 402 I CB 1.951 39.952 38.000 0.003 0.000 1.239 402 I HN 0.974 nan 8.210 nan 0.000 0.439 403 M N 4.654 124.239 119.600 -0.025 0.000 2.631 403 M HA 0.679 5.111 4.480 -0.080 0.000 0.288 403 M C -2.296 173.996 176.300 -0.014 0.000 1.260 403 M CA -0.607 54.675 55.300 -0.031 0.000 0.842 403 M CB 2.917 35.466 32.600 -0.085 0.000 1.743 403 M HN 0.699 nan 8.290 nan 0.000 0.461 404 L N 1.333 122.556 121.223 -0.001 0.000 2.431 404 L HA 0.592 4.884 4.340 -0.080 0.000 0.266 404 L C -0.603 176.279 176.870 0.019 0.000 0.978 404 L CA -0.331 54.517 54.840 0.014 0.000 0.822 404 L CB 2.482 44.557 42.059 0.026 0.000 1.310 404 L HN 0.923 nan 8.230 nan 0.000 0.409 405 S N 0.455 116.168 115.700 0.022 0.000 3.420 405 S HA 0.184 4.606 4.470 -0.080 0.000 0.173 405 S C 1.534 176.153 174.600 0.033 0.000 0.800 405 S CA 0.400 58.618 58.200 0.030 0.000 0.963 405 S CB -0.328 62.886 63.200 0.024 0.000 1.236 405 S HN 0.858 nan 8.310 nan 0.000 0.827 406 G N 1.841 110.658 108.800 0.029 0.000 2.574 406 G HA2 -0.319 3.593 3.960 -0.080 0.000 0.220 406 G HA3 -0.319 3.593 3.960 -0.080 0.000 0.220 406 G C 1.076 175.997 174.900 0.035 0.000 1.173 406 G CA 1.901 47.017 45.100 0.026 0.000 0.772 406 G HN 0.533 nan 8.290 nan 0.000 0.585 407 E N -0.148 120.077 120.200 0.042 0.000 2.136 407 E HA -0.161 4.141 4.350 -0.080 0.000 0.202 407 E C 2.792 179.427 176.600 0.058 0.000 1.019 407 E CA 2.120 58.555 56.400 0.057 0.000 0.819 407 E CB -0.452 29.280 29.700 0.053 0.000 0.739 407 E HN 0.670 nan 8.360 nan 0.000 0.458 408 T N -3.622 110.960 114.554 0.046 0.000 3.014 408 T HA 0.423 4.725 4.350 -0.080 0.000 0.250 408 T C 1.735 176.458 174.700 0.037 0.000 1.060 408 T CA 0.274 62.401 62.100 0.044 0.000 1.040 408 T CB 0.406 69.300 68.868 0.044 0.000 0.971 408 T HN 0.151 nan 8.240 nan 0.000 0.497 409 A N 1.528 124.369 122.820 0.034 0.000 2.095 409 A HA 0.425 4.697 4.320 -0.080 0.000 0.212 409 A C 1.830 179.420 177.584 0.011 0.000 1.162 409 A CA 0.261 52.317 52.037 0.032 0.000 0.753 409 A CB 0.045 19.068 19.000 0.037 0.000 0.840 409 A HN 0.440 nan 8.150 nan 0.000 0.468 410 K N -1.305 119.097 120.400 0.003 0.000 2.585 410 K HA 0.215 4.487 4.320 -0.080 0.000 0.210 410 K C 0.570 177.161 176.600 -0.015 0.000 1.294 410 K CA 0.286 56.565 56.287 -0.013 0.000 1.025 410 K CB 1.309 33.796 32.500 -0.021 0.000 1.076 410 K HN 0.318 nan 8.250 nan 0.000 0.613 411 G N 0.108 108.907 108.800 -0.002 0.000 2.491 411 G HA2 0.115 4.027 3.960 -0.080 0.000 0.327 411 G HA3 0.115 4.027 3.960 -0.080 0.000 0.327 411 G C 0.160 175.020 174.900 -0.067 0.000 1.189 411 G CA -0.519 44.584 45.100 0.005 0.000 0.956 411 G HN -0.027 nan 8.290 nan 0.000 0.491 412 N N -0.804 117.814 118.700 -0.136 0.000 2.550 412 N HA 0.009 4.701 4.740 -0.080 0.000 0.186 412 N C -0.378 174.573 175.510 -0.932 0.000 1.110 412 N CA 0.675 53.416 53.050 -0.515 0.000 0.912 412 N CB 0.046 38.165 38.487 -0.614 0.000 0.968 412 N HN 0.383 nan 8.380 nan 0.000 0.448 413 F N -0.833 119.123 119.950 0.011 0.000 2.566 413 F HA 0.347 4.827 4.527 -0.079 0.000 0.347 413 F C -1.837 173.972 175.800 0.015 0.000 1.515 413 F CA -1.718 56.290 58.000 0.013 0.000 1.103 413 F CB 1.722 40.730 39.000 0.013 0.000 1.385 413 F HN -0.171 nan 8.300 nan 0.000 0.560 414 P HA -0.158 nan 4.420 nan 0.000 0.211 414 P C 2.026 179.378 177.300 0.086 0.000 1.179 414 P CA 1.246 64.391 63.100 0.075 0.000 0.910 414 P CB 0.330 32.050 31.700 0.034 0.000 0.785 415 V N 0.090 120.052 119.914 0.079 0.000 2.282 415 V HA -0.280 3.792 4.120 -0.080 0.000 0.249 415 V C 2.347 178.497 176.094 0.093 0.000 1.057 415 V CA 2.259 64.604 62.300 0.075 0.000 1.032 415 V CB -1.442 30.422 31.823 0.069 0.000 0.645 415 V HN 0.094 nan 8.190 nan 0.000 0.447 416 E N 0.669 120.951 120.200 0.137 0.000 2.051 416 E HA -0.157 4.145 4.350 -0.080 0.000 0.192 416 E C 2.277 178.931 176.600 0.089 0.000 0.991 416 E CA 1.496 57.968 56.400 0.119 0.000 0.799 416 E CB -0.901 28.890 29.700 0.152 0.000 0.748 416 E HN 0.564 nan 8.360 nan 0.000 0.449 417 A N 0.744 123.628 122.820 0.106 0.000 1.869 417 A HA -0.266 4.006 4.320 -0.080 0.000 0.218 417 A C 2.552 180.174 177.584 0.063 0.000 1.203 417 A CA 2.166 54.249 52.037 0.076 0.000 0.638 417 A CB -1.125 17.925 19.000 0.082 0.000 0.831 417 A HN 0.171 nan 8.150 nan 0.000 0.450 418 V N -0.077 119.875 119.914 0.063 0.000 2.407 418 V HA -0.279 3.793 4.120 -0.080 0.000 0.248 418 V C 2.471 178.611 176.094 0.076 0.000 1.055 418 V CA 2.415 64.748 62.300 0.055 0.000 1.049 418 V CB -0.668 31.175 31.823 0.033 0.000 0.662 418 V HN 0.560 nan 8.190 nan 0.000 0.455 419 K N -0.968 119.479 120.400 0.078 0.000 2.147 419 K HA -0.193 4.079 4.320 -0.080 0.000 0.205 419 K C 2.100 178.771 176.600 0.120 0.000 1.049 419 K CA 1.711 58.061 56.287 0.105 0.000 0.936 419 K CB -0.201 32.350 32.500 0.085 0.000 0.722 419 K HN 0.340 nan 8.250 nan 0.000 0.446 420 M N 1.209 120.855 119.600 0.076 0.000 2.062 420 M HA -0.195 4.237 4.480 -0.080 0.000 0.259 420 M C 1.987 178.321 176.300 0.058 0.000 1.076 420 M CA 1.661 56.991 55.300 0.051 0.000 1.122 420 M CB -0.044 32.571 32.600 0.025 0.000 1.312 420 M HN 0.020 nan 8.290 nan 0.000 0.412 421 Q N -1.198 118.639 119.800 0.062 0.000 2.242 421 Q HA -0.320 3.972 4.340 -0.080 0.000 0.211 421 Q C 2.027 178.075 176.000 0.079 0.000 0.992 421 Q CA 2.218 58.054 55.803 0.056 0.000 0.889 421 Q CB -0.735 28.036 28.738 0.054 0.000 0.913 421 Q HN 0.702 nan 8.270 nan 0.000 0.422 422 H N 0.202 119.284 119.070 0.019 0.000 2.326 422 H HA -0.011 4.498 4.556 -0.078 0.000 0.301 422 H C 1.876 177.223 175.328 0.032 0.000 1.081 422 H CA 1.765 57.829 56.048 0.027 0.000 1.334 422 H CB -0.168 29.611 29.762 0.029 0.000 1.385 422 H HN 0.226 nan 8.280 nan 0.000 0.504 423 A N 1.315 124.068 122.820 -0.111 0.000 1.835 423 A HA -0.113 4.159 4.320 -0.080 0.000 0.215 423 A C 2.628 180.140 177.584 -0.119 0.000 1.199 423 A CA 1.707 53.645 52.037 -0.164 0.000 0.615 423 A CB -1.085 17.886 19.000 -0.048 0.000 0.838 423 A HN 0.500 nan 8.150 nan 0.000 0.444 424 I N -0.105 120.434 120.570 -0.052 0.000 2.091 424 I HA -0.421 3.701 4.170 -0.080 0.000 0.240 424 I C 2.978 179.074 176.117 -0.035 0.000 1.046 424 I CA 1.682 62.963 61.300 -0.031 0.000 1.306 424 I CB -0.603 37.390 38.000 -0.010 0.000 1.018 424 I HN 0.409 nan 8.210 nan 0.000 0.404 425 A N 0.281 123.083 122.820 -0.031 0.000 1.986 425 A HA -0.238 4.034 4.320 -0.080 0.000 0.220 425 A C 2.397 179.965 177.584 -0.028 0.000 1.171 425 A CA 1.589 53.618 52.037 -0.013 0.000 0.640 425 A CB -0.614 18.395 19.000 0.016 0.000 0.811 425 A HN 0.358 nan 8.150 nan 0.000 0.451 426 R N -0.559 119.883 120.500 -0.096 0.000 2.070 426 R HA -0.118 4.175 4.340 -0.080 0.000 0.233 426 R C 2.134 178.420 176.300 -0.022 0.000 1.137 426 R CA 1.476 57.529 56.100 -0.078 0.000 0.945 426 R CB -0.411 29.793 30.300 -0.159 0.000 0.845 426 R HN 0.597 nan 8.270 nan 0.000 0.430 427 E N 0.732 120.915 120.200 -0.028 0.000 2.021 427 E HA -0.215 4.087 4.350 -0.080 0.000 0.200 427 E C 2.046 178.656 176.600 0.016 0.000 1.015 427 E CA 1.413 57.811 56.400 -0.004 0.000 0.824 427 E CB -0.626 29.066 29.700 -0.013 0.000 0.762 427 E HN 0.298 nan 8.360 nan 0.000 0.454 428 A N 1.677 124.505 122.820 0.014 0.000 1.894 428 A HA -0.326 3.946 4.320 -0.080 0.000 0.220 428 A C 2.103 179.715 177.584 0.048 0.000 1.237 428 A CA 2.550 54.605 52.037 0.031 0.000 0.660 428 A CB -0.933 18.083 19.000 0.027 0.000 0.835 428 A HN 0.350 nan 8.150 nan 0.000 0.461 429 E N -0.659 119.569 120.200 0.047 0.000 2.204 429 E HA 0.028 4.330 4.350 -0.080 0.000 0.194 429 E C 2.060 178.718 176.600 0.095 0.000 0.989 429 E CA 0.733 57.174 56.400 0.068 0.000 0.824 429 E CB -0.265 29.482 29.700 0.078 0.000 0.756 429 E HN 0.657 nan 8.360 nan 0.000 0.477 430 A N 0.829 123.698 122.820 0.083 0.000 2.168 430 A HA 0.093 4.365 4.320 -0.080 0.000 0.215 430 A C 1.980 179.638 177.584 0.124 0.000 1.152 430 A CA 1.152 53.251 52.037 0.104 0.000 0.716 430 A CB -0.082 18.959 19.000 0.069 0.000 0.794 430 A HN 0.225 nan 8.150 nan 0.000 0.465 431 A N -0.561 122.326 122.820 0.111 0.000 2.500 431 A HA 0.527 4.799 4.320 -0.080 0.000 0.267 431 A C 0.323 178.045 177.584 0.230 0.000 1.290 431 A CA -0.165 51.962 52.037 0.150 0.000 0.928 431 A CB -0.081 18.970 19.000 0.085 0.000 1.066 431 A HN 0.141 nan 8.150 nan 0.000 0.516 432 V N 0.307 120.294 119.914 0.122 0.000 2.614 432 V HA 0.009 4.081 4.120 -0.080 0.000 0.291 432 V C 0.486 176.612 176.094 0.055 0.000 1.049 432 V CA -0.155 62.149 62.300 0.006 0.000 1.038 432 V CB 0.593 32.259 31.823 -0.262 0.000 0.980 432 V HN 0.501 nan 8.190 nan 0.000 0.481 433 Y N 5.209 125.440 120.300 -0.116 0.000 2.971 433 Y HA 0.173 4.690 4.550 -0.055 0.000 0.384 433 Y C 1.750 177.602 175.900 -0.079 0.000 1.166 433 Y CA -0.665 57.319 58.100 -0.194 0.000 1.973 433 Y CB -1.245 37.004 38.460 -0.352 0.000 2.082 433 Y HN 0.754 nan 8.280 nan 0.000 0.420 434 H N 0.296 119.407 119.070 0.068 0.000 2.330 434 H HA -0.323 4.186 4.556 -0.078 0.000 0.290 434 H C 2.336 177.496 175.328 -0.280 0.000 1.111 434 H CA 2.119 58.162 56.048 -0.009 0.000 1.226 434 H CB 0.075 29.922 29.762 0.142 0.000 1.355 434 H HN 0.476 nan 8.280 nan 0.000 0.485 435 R N 0.735 121.012 120.500 -0.372 0.000 2.179 435 R HA -0.288 4.004 4.340 -0.080 0.000 0.238 435 R C 2.509 178.441 176.300 -0.614 0.000 1.119 435 R CA 2.531 58.284 56.100 -0.578 0.000 0.915 435 R CB -0.384 29.488 30.300 -0.713 0.000 0.870 435 R HN 0.449 nan 8.270 nan 0.000 0.432 436 Q N -0.076 119.116 119.800 -1.014 0.000 2.167 436 Q HA -0.164 4.128 4.340 -0.080 0.000 0.202 436 Q C 2.064 177.900 176.000 -0.273 0.000 0.970 436 Q CA 1.361 56.853 55.803 -0.518 0.000 0.855 436 Q CB -0.072 28.458 28.738 -0.346 0.000 0.911 436 Q HN 0.345 nan 8.270 nan 0.000 0.438 437 L N 0.032 121.121 121.223 -0.224 0.000 2.007 437 L HA -0.074 4.218 4.340 -0.080 0.000 0.205 437 L C 1.989 178.897 176.870 0.064 0.000 1.073 437 L CA 1.722 56.530 54.840 -0.053 0.000 0.744 437 L CB -1.302 40.758 42.059 0.003 0.000 0.898 437 L HN 0.343 nan 8.230 nan 0.000 0.435 438 F N 1.269 121.182 119.950 -0.062 0.000 2.065 438 F HA -0.238 4.240 4.527 -0.082 0.000 0.298 438 F C 2.416 178.174 175.800 -0.071 0.000 1.112 438 F CA 2.141 60.132 58.000 -0.015 0.000 1.212 438 F CB -0.814 38.142 39.000 -0.073 0.000 0.975 438 F HN 0.323 nan 8.300 nan 0.000 0.476 439 E N 0.136 120.169 120.200 -0.279 0.000 2.068 439 E HA -0.299 4.003 4.350 -0.080 0.000 0.207 439 E C 2.127 178.587 176.600 -0.234 0.000 1.032 439 E CA 2.094 58.286 56.400 -0.347 0.000 0.839 439 E CB -0.459 29.085 29.700 -0.261 0.000 0.758 439 E HN 0.594 nan 8.360 nan 0.000 0.457 440 E N 0.520 120.630 120.200 -0.151 0.000 2.070 440 E HA -0.223 4.079 4.350 -0.080 0.000 0.197 440 E C 2.383 178.919 176.600 -0.106 0.000 1.004 440 E CA 0.979 57.313 56.400 -0.111 0.000 0.805 440 E CB -0.280 29.367 29.700 -0.087 0.000 0.744 440 E HN 0.232 nan 8.360 nan 0.000 0.451 441 L N 0.743 121.910 121.223 -0.094 0.000 1.944 441 L HA -0.259 4.033 4.340 -0.080 0.000 0.218 441 L C 2.681 179.476 176.870 -0.124 0.000 1.075 441 L CA 1.620 56.378 54.840 -0.138 0.000 0.767 441 L CB -0.573 41.394 42.059 -0.153 0.000 0.890 441 L HN 0.078 nan 8.230 nan 0.000 0.434 442 R N -0.418 120.023 120.500 -0.099 0.000 2.189 442 R HA -0.307 3.985 4.340 -0.080 0.000 0.252 442 R C 2.399 178.635 176.300 -0.107 0.000 1.134 442 R CA 2.199 58.230 56.100 -0.115 0.000 0.954 442 R CB -0.699 29.422 30.300 -0.298 0.000 0.890 442 R HN 0.342 nan 8.270 nan 0.000 0.443 443 R N -0.050 120.375 120.500 -0.125 0.000 2.081 443 R HA -0.089 4.203 4.340 -0.080 0.000 0.235 443 R C 2.369 178.632 176.300 -0.062 0.000 1.131 443 R CA 1.480 57.526 56.100 -0.091 0.000 0.960 443 R CB -0.185 30.058 30.300 -0.094 0.000 0.856 443 R HN 0.317 nan 8.270 nan 0.000 0.436 444 A N 0.887 123.666 122.820 -0.067 0.000 1.874 444 A HA 0.197 4.469 4.320 -0.080 0.000 0.214 444 A C 1.059 178.628 177.584 -0.025 0.000 1.189 444 A CA 0.709 52.722 52.037 -0.039 0.000 0.615 444 A CB -0.512 18.465 19.000 -0.038 0.000 0.830 444 A HN 0.406 nan 8.150 nan 0.000 0.443 445 A N 1.583 124.357 122.820 -0.077 0.000 2.580 445 A HA 0.412 4.684 4.320 -0.080 0.000 0.244 445 A C -1.893 175.710 177.584 0.032 0.000 1.045 445 A CA -0.541 51.461 52.037 -0.058 0.000 0.761 445 A CB -0.556 18.320 19.000 -0.207 0.000 0.962 445 A HN 0.402 nan 8.150 nan 0.000 0.512 446 P HA 0.290 nan 4.420 nan 0.000 0.274 446 P C 0.035 177.390 177.300 0.092 0.000 1.246 446 P CA -0.401 62.750 63.100 0.084 0.000 0.795 446 P CB 0.446 32.206 31.700 0.101 0.000 1.006 447 L N 0.185 121.449 121.223 0.068 0.000 2.473 447 L HA 0.285 4.577 4.340 -0.080 0.000 0.265 447 L C 1.082 178.008 176.870 0.093 0.000 1.243 447 L CA 0.662 55.542 54.840 0.068 0.000 0.822 447 L CB -0.029 42.057 42.059 0.045 0.000 1.101 447 L HN 0.504 nan 8.230 nan 0.000 0.507 448 S N -0.327 115.430 115.700 0.094 0.000 2.537 448 S HA 0.427 4.849 4.470 -0.080 0.000 0.271 448 S C -0.313 174.338 174.600 0.085 0.000 1.148 448 S CA -0.776 57.487 58.200 0.105 0.000 0.868 448 S CB 1.766 65.061 63.200 0.157 0.000 1.115 448 S HN 0.652 nan 8.310 nan 0.000 0.461 449 R N 1.248 121.794 120.500 0.076 0.000 2.508 449 R HA 0.283 4.575 4.340 -0.080 0.000 0.300 449 R C -0.776 175.564 176.300 0.067 0.000 0.970 449 R CA -0.053 56.084 56.100 0.061 0.000 1.102 449 R CB 0.287 30.616 30.300 0.048 0.000 1.246 449 R HN 0.641 nan 8.270 nan 0.000 0.539 450 D N -0.079 120.370 120.400 0.081 0.000 2.317 450 D HA 0.167 4.759 4.640 -0.080 0.000 0.234 450 D C -1.779 174.580 176.300 0.098 0.000 1.112 450 D CA -2.457 51.593 54.000 0.083 0.000 0.840 450 D CB 1.803 42.648 40.800 0.076 0.000 1.078 450 D HN -0.148 nan 8.370 nan 0.000 0.486 451 P HA -0.175 nan 4.420 nan 0.000 0.218 451 P C 0.909 178.283 177.300 0.122 0.000 1.146 451 P CA 1.388 64.556 63.100 0.114 0.000 0.820 451 P CB 0.210 31.999 31.700 0.149 0.000 0.778 452 T N -1.337 113.290 114.554 0.122 0.000 2.770 452 T HA -0.086 4.216 4.350 -0.080 0.000 0.263 452 T C 1.614 176.399 174.700 0.141 0.000 1.039 452 T CA 0.922 63.096 62.100 0.123 0.000 1.142 452 T CB -0.549 68.381 68.868 0.104 0.000 0.868 452 T HN 0.268 nan 8.240 nan 0.000 0.435 453 E N 0.892 121.190 120.200 0.162 0.000 2.038 453 E HA -0.127 4.175 4.350 -0.080 0.000 0.195 453 E C 2.480 179.186 176.600 0.177 0.000 1.000 453 E CA 1.332 57.871 56.400 0.233 0.000 0.803 453 E CB -0.456 29.395 29.700 0.251 0.000 0.750 453 E HN 0.278 nan 8.360 nan 0.000 0.448 454 V N 1.547 121.538 119.914 0.127 0.000 2.324 454 V HA -0.301 3.771 4.120 -0.080 0.000 0.250 454 V C 2.432 178.560 176.094 0.057 0.000 1.060 454 V CA 2.374 64.722 62.300 0.080 0.000 1.042 454 V CB -1.210 30.658 31.823 0.075 0.000 0.650 454 V HN 0.350 nan 8.190 nan 0.000 0.450 455 T N 0.331 114.930 114.554 0.075 0.000 2.770 455 T HA -0.055 4.247 4.350 -0.080 0.000 0.263 455 T C 2.117 176.841 174.700 0.040 0.000 1.039 455 T CA 1.403 63.539 62.100 0.060 0.000 1.142 455 T CB -0.512 68.405 68.868 0.083 0.000 0.868 455 T HN 0.562 nan 8.240 nan 0.000 0.435 456 A N 1.557 124.417 122.820 0.067 0.000 1.858 456 A HA -0.013 4.259 4.320 -0.080 0.000 0.216 456 A C 2.341 179.894 177.584 -0.050 0.000 1.190 456 A CA 1.471 53.545 52.037 0.062 0.000 0.617 456 A CB -1.023 18.079 19.000 0.170 0.000 0.827 456 A HN 0.505 nan 8.150 nan 0.000 0.443 457 I N -0.422 120.064 120.570 -0.140 0.000 2.194 457 I HA -0.230 3.892 4.170 -0.080 0.000 0.246 457 I C 2.339 178.356 176.117 -0.168 0.000 1.093 457 I CA 1.713 62.770 61.300 -0.405 0.000 1.355 457 I CB -0.460 37.292 38.000 -0.413 0.000 1.046 457 I HN 0.343 nan 8.210 nan 0.000 0.413 458 G N 0.113 108.871 108.800 -0.070 0.000 2.511 458 G HA2 -0.343 3.569 3.960 -0.080 0.000 0.216 458 G HA3 -0.343 3.569 3.960 -0.080 0.000 0.216 458 G C 1.762 176.642 174.900 -0.034 0.000 1.218 458 G CA 0.953 46.038 45.100 -0.025 0.000 0.788 458 G HN 0.592 nan 8.290 nan 0.000 0.560 459 A N -0.196 122.602 122.820 -0.035 0.000 1.927 459 A HA -0.054 4.218 4.320 -0.080 0.000 0.220 459 A C 2.636 180.161 177.584 -0.097 0.000 1.185 459 A CA 2.253 54.261 52.037 -0.047 0.000 0.639 459 A CB -0.771 18.211 19.000 -0.031 0.000 0.820 459 A HN 0.335 nan 8.150 nan 0.000 0.451 460 V N -0.280 119.550 119.914 -0.141 0.000 2.307 460 V HA -0.228 3.844 4.120 -0.080 0.000 0.245 460 V C 2.601 178.580 176.094 -0.192 0.000 1.045 460 V CA 2.426 64.569 62.300 -0.261 0.000 1.024 460 V CB -0.660 30.950 31.823 -0.355 0.000 0.651 460 V HN 0.748 nan 8.190 nan 0.000 0.449 461 E N 1.039 121.235 120.200 -0.007 0.000 2.038 461 E HA -0.232 4.070 4.350 -0.080 0.000 0.195 461 E C 2.142 178.818 176.600 0.126 0.000 1.000 461 E CA 1.958 58.482 56.400 0.208 0.000 0.803 461 E CB -0.665 29.158 29.700 0.206 0.000 0.750 461 E HN 0.476 nan 8.360 nan 0.000 0.448 462 A N 0.816 123.657 122.820 0.035 0.000 1.927 462 A HA -0.221 4.051 4.320 -0.080 0.000 0.220 462 A C 2.472 180.041 177.584 -0.026 0.000 1.185 462 A CA 2.770 54.811 52.037 0.007 0.000 0.639 462 A CB -1.224 17.767 19.000 -0.016 0.000 0.820 462 A HN 0.445 nan 8.150 nan 0.000 0.451 463 A N -1.836 120.916 122.820 -0.113 0.000 1.969 463 A HA 0.078 4.350 4.320 -0.080 0.000 0.218 463 A C 2.016 179.483 177.584 -0.197 0.000 1.169 463 A CA 1.254 53.166 52.037 -0.208 0.000 0.635 463 A CB -0.623 18.156 19.000 -0.367 0.000 0.810 463 A HN 0.521 nan 8.150 nan 0.000 0.445 464 F N -0.260 119.625 119.950 -0.108 0.000 2.163 464 F HA -0.103 4.376 4.527 -0.080 0.000 0.297 464 F C 2.341 178.120 175.800 -0.035 0.000 1.094 464 F CA 1.476 59.426 58.000 -0.084 0.000 1.290 464 F CB 0.034 38.993 39.000 -0.068 0.000 1.017 464 F HN 0.101 nan 8.300 nan 0.000 0.483 465 K N 0.724 121.232 120.400 0.179 0.000 2.089 465 K HA -0.226 4.046 4.320 -0.080 0.000 0.210 465 K C 1.613 178.251 176.600 0.064 0.000 1.048 465 K CA 2.020 58.368 56.287 0.102 0.000 0.926 465 K CB -0.657 31.885 32.500 0.070 0.000 0.714 465 K HN 0.455 nan 8.250 nan 0.000 0.448 466 C N -3.050 116.272 119.300 0.036 0.000 3.104 466 C HA 0.456 4.868 4.460 -0.080 0.000 0.284 466 C C 0.535 175.529 174.990 0.006 0.000 1.326 466 C CA -0.848 58.180 59.018 0.016 0.000 1.725 466 C CB -1.780 25.960 27.740 -0.000 0.000 2.156 466 C HN 0.443 nan 8.230 nan 0.000 0.638 467 C N 2.256 121.561 119.300 0.009 0.000 4.167 467 C HA 0.019 4.431 4.460 -0.080 0.000 0.302 467 C C 1.401 176.360 174.990 -0.051 0.000 1.384 467 C CA 0.309 59.319 59.018 -0.013 0.000 2.041 467 C CB -3.108 24.639 27.740 0.012 0.000 1.303 467 C HN 1.109 nan 8.230 nan 0.000 0.718 468 A N 0.280 123.050 122.820 -0.084 0.000 2.587 468 A HA 0.419 4.691 4.320 -0.080 0.000 0.235 468 A C 1.365 178.885 177.584 -0.107 0.000 1.044 468 A CA 1.031 53.011 52.037 -0.094 0.000 0.754 468 A CB 0.278 19.201 19.000 -0.129 0.000 0.968 468 A HN 1.850 nan 8.150 nan 0.000 0.509 469 A N 2.203 124.975 122.820 -0.080 0.000 1.929 469 A HA 0.452 4.724 4.320 -0.080 0.000 0.216 469 A C 1.220 178.732 177.584 -0.119 0.000 1.176 469 A CA 1.863 53.852 52.037 -0.080 0.000 0.628 469 A CB -0.327 18.649 19.000 -0.040 0.000 0.816 469 A HN 2.405 nan 8.150 nan 0.000 0.444 470 A N -1.648 121.106 122.820 -0.111 0.000 2.610 470 A HA 0.662 4.934 4.320 -0.080 0.000 0.291 470 A C -1.224 176.300 177.584 -0.099 0.000 1.086 470 A CA -0.500 51.463 52.037 -0.124 0.000 0.677 470 A CB 0.587 19.531 19.000 -0.093 0.000 1.278 470 A HN 0.211 nan 8.150 nan 0.000 0.414 471 I N 1.127 121.644 120.570 -0.089 0.000 2.404 471 I HA 0.442 4.564 4.170 -0.080 0.000 0.293 471 I C -0.913 175.189 176.117 -0.025 0.000 0.992 471 I CA -0.417 60.847 61.300 -0.060 0.000 1.149 471 I CB 1.688 39.650 38.000 -0.062 0.000 1.315 471 I HN 0.481 nan 8.210 nan 0.000 0.446 472 I N 6.863 127.425 120.570 -0.013 0.000 2.362 472 I HA 0.392 4.514 4.170 -0.080 0.000 0.289 472 I C -0.814 175.309 176.117 0.011 0.000 0.994 472 I CA -0.725 60.578 61.300 0.005 0.000 1.158 472 I CB 1.747 39.746 38.000 -0.003 0.000 1.315 472 I HN 0.174 nan 8.210 nan 0.000 0.451 473 V N 6.738 126.668 119.914 0.028 0.000 2.483 473 V HA 0.351 4.423 4.120 -0.080 0.000 0.297 473 V C -0.268 175.844 176.094 0.031 0.000 1.027 473 V CA -0.850 61.468 62.300 0.030 0.000 0.855 473 V CB 1.538 33.386 31.823 0.043 0.000 0.995 473 V HN 0.357 nan 8.190 nan 0.000 0.424 474 L N 3.822 125.055 121.223 0.015 0.000 2.418 474 L HA 0.524 4.816 4.340 -0.080 0.000 0.274 474 L C 0.592 177.485 176.870 0.038 0.000 1.135 474 L CA 1.185 56.033 54.840 0.013 0.000 0.870 474 L CB 0.749 42.798 42.059 -0.017 0.000 1.154 474 L HN 0.890 nan 8.230 nan 0.000 0.462 475 T N 1.355 115.935 114.554 0.044 0.000 2.912 475 T HA 0.411 4.713 4.350 -0.080 0.000 0.299 475 T C 0.870 175.598 174.700 0.047 0.000 1.052 475 T CA -0.334 61.795 62.100 0.047 0.000 0.996 475 T CB 1.259 70.153 68.868 0.043 0.000 1.070 475 T HN 0.688 nan 8.240 nan 0.000 0.465 476 T N 1.788 116.369 114.554 0.045 0.000 2.953 476 T HA 0.036 4.338 4.350 -0.080 0.000 0.247 476 T C 1.960 176.676 174.700 0.026 0.000 1.029 476 T CA 1.477 63.601 62.100 0.040 0.000 1.144 476 T CB -0.144 68.748 68.868 0.039 0.000 0.870 476 T HN 0.821 nan 8.240 nan 0.000 0.446 477 T N -1.813 112.751 114.554 0.016 0.000 2.990 477 T HA 0.458 4.760 4.350 -0.080 0.000 0.250 477 T C 1.795 176.498 174.700 0.006 0.000 1.041 477 T CA 0.865 62.968 62.100 0.006 0.000 1.010 477 T CB 0.334 69.198 68.868 -0.007 0.000 1.003 477 T HN 0.492 nan 8.240 nan 0.000 0.499 478 G N 1.974 110.782 108.800 0.013 0.000 2.195 478 G HA2 -0.344 3.568 3.960 -0.080 0.000 0.246 478 G HA3 -0.344 3.568 3.960 -0.080 0.000 0.246 478 G C 0.902 175.808 174.900 0.009 0.000 0.984 478 G CA 0.661 45.768 45.100 0.012 0.000 0.633 478 G HN 0.683 nan 8.290 nan 0.000 0.525 479 R N 1.146 121.648 120.500 0.003 0.000 2.094 479 R HA -0.094 4.198 4.340 -0.080 0.000 0.239 479 R C 2.623 178.936 176.300 0.021 0.000 1.137 479 R CA 2.734 58.833 56.100 -0.003 0.000 0.943 479 R CB -0.542 29.750 30.300 -0.014 0.000 0.850 479 R HN 0.414 nan 8.270 nan 0.000 0.433 480 S N 0.490 116.211 115.700 0.036 0.000 2.399 480 S HA -0.101 4.322 4.470 -0.080 0.000 0.231 480 S C 2.037 176.678 174.600 0.069 0.000 1.022 480 S CA 0.940 59.177 58.200 0.062 0.000 0.983 480 S CB -0.254 62.985 63.200 0.065 0.000 0.803 480 S HN 0.584 nan 8.310 nan 0.000 0.480 481 A N 1.601 124.453 122.820 0.054 0.000 1.883 481 A HA -0.232 4.040 4.320 -0.080 0.000 0.217 481 A C 2.157 179.781 177.584 0.068 0.000 1.186 481 A CA 1.789 53.860 52.037 0.056 0.000 0.624 481 A CB -0.758 18.266 19.000 0.040 0.000 0.822 481 A HN 0.546 nan 8.150 nan 0.000 0.444 482 Q N -0.471 119.359 119.800 0.051 0.000 2.124 482 Q HA -0.082 4.210 4.340 -0.080 0.000 0.202 482 Q C 1.848 177.911 176.000 0.105 0.000 0.977 482 Q CA 1.242 57.073 55.803 0.047 0.000 0.850 482 Q CB -0.201 28.534 28.738 -0.004 0.000 0.901 482 Q HN 0.700 nan 8.270 nan 0.000 0.429 483 L N 0.463 121.764 121.223 0.130 0.000 2.456 483 L HA -0.128 4.164 4.340 -0.080 0.000 0.224 483 L C 2.065 179.148 176.870 0.355 0.000 1.148 483 L CA 0.284 55.277 54.840 0.255 0.000 0.825 483 L CB -0.162 42.037 42.059 0.233 0.000 0.937 483 L HN 0.300 nan 8.230 nan 0.000 0.450 484 L N -0.681 120.683 121.223 0.235 0.000 2.162 484 L HA -0.106 4.186 4.340 -0.080 0.000 0.205 484 L C 2.684 179.694 176.870 0.233 0.000 1.086 484 L CA 1.292 56.260 54.840 0.214 0.000 0.778 484 L CB -0.219 41.905 42.059 0.108 0.000 0.928 484 L HN 0.301 nan 8.230 nan 0.000 0.446 485 S N -1.829 113.987 115.700 0.195 0.000 2.527 485 S HA -0.156 4.266 4.470 -0.080 0.000 0.222 485 S C 1.650 176.390 174.600 0.232 0.000 0.985 485 S CA -0.303 57.999 58.200 0.170 0.000 0.921 485 S CB -0.585 62.686 63.200 0.119 0.000 0.772 485 S HN 0.504 nan 8.310 nan 0.000 0.529 486 W N 2.469 123.768 121.300 -0.003 0.000 2.331 486 W HA -0.104 4.508 4.660 -0.079 0.000 0.291 486 W C 1.115 177.471 176.519 -0.272 0.000 1.214 486 W CA 0.688 57.941 57.345 -0.154 0.000 1.228 486 W CB -0.883 28.428 29.460 -0.249 0.000 1.135 486 W HN 0.446 nan 8.180 nan 0.000 0.537 487 Y N 0.089 120.464 120.300 0.125 0.000 2.517 487 Y HA 0.119 4.620 4.550 -0.081 0.000 0.281 487 Y C 1.131 177.056 175.900 0.042 0.000 1.125 487 Y CA 1.252 59.358 58.100 0.011 0.000 1.283 487 Y CB -0.180 38.261 38.460 -0.032 0.000 1.042 487 Y HN -0.342 nan 8.280 nan 0.000 0.547 488 R N -0.926 119.675 120.500 0.168 0.000 3.055 488 R HA -0.118 4.174 4.340 -0.080 0.000 0.265 488 R C -2.935 173.416 176.300 0.084 0.000 0.947 488 R CA 0.005 56.204 56.100 0.166 0.000 0.652 488 R CB -2.274 28.170 30.300 0.240 0.000 1.367 488 R HN 0.272 nan 8.270 nan 0.000 0.441 489 P HA -0.039 nan 4.420 nan 0.000 0.278 489 P C 0.818 177.878 177.300 -0.399 0.000 1.268 489 P CA 0.074 62.917 63.100 -0.429 0.000 0.813 489 P CB 0.423 31.928 31.700 -0.326 0.000 1.180 490 R N -0.878 119.242 120.500 -0.633 0.000 2.342 490 R HA 0.343 4.635 4.340 -0.080 0.000 0.204 490 R C 0.496 176.644 176.300 -0.254 0.000 0.882 490 R CA 0.076 55.949 56.100 -0.378 0.000 1.041 490 R CB -0.061 29.945 30.300 -0.491 0.000 1.188 490 R HN 0.422 nan 8.270 nan 0.000 0.598 491 A N 1.750 124.364 122.820 -0.343 0.000 2.483 491 A HA 0.506 4.778 4.320 -0.080 0.000 0.238 491 A C 0.173 177.634 177.584 -0.205 0.000 1.070 491 A CA 0.219 52.105 52.037 -0.252 0.000 0.770 491 A CB 0.191 19.037 19.000 -0.258 0.000 1.008 491 A HN 0.525 nan 8.150 nan 0.000 0.497 492 A N 1.533 124.205 122.820 -0.247 0.000 2.462 492 A HA 0.467 4.739 4.320 -0.080 0.000 0.243 492 A C 0.060 177.561 177.584 -0.137 0.000 1.076 492 A CA -0.174 51.691 52.037 -0.287 0.000 0.773 492 A CB 0.017 18.536 19.000 -0.802 0.000 1.010 492 A HN 1.149 nan 8.150 nan 0.000 0.493 493 V N 4.924 124.864 119.914 0.044 0.000 2.270 493 V HA 0.161 4.233 4.120 -0.080 0.000 0.263 493 V C -0.009 176.182 176.094 0.161 0.000 1.066 493 V CA 0.086 62.434 62.300 0.080 0.000 0.857 493 V CB -0.090 31.791 31.823 0.097 0.000 1.099 493 V HN 0.648 nan 8.190 nan 0.000 0.476 494 I N 4.459 125.081 120.570 0.087 0.000 2.322 494 I HA 0.448 4.570 4.170 -0.080 0.000 0.292 494 I C 0.748 176.934 176.117 0.116 0.000 1.060 494 I CA 0.071 61.454 61.300 0.137 0.000 1.309 494 I CB 1.035 39.092 38.000 0.095 0.000 1.415 494 I HN 0.578 nan 8.210 nan 0.000 0.492 495 A N 7.320 130.221 122.820 0.135 0.000 2.253 495 A HA 0.596 4.868 4.320 -0.080 0.000 0.316 495 A C -0.318 177.338 177.584 0.120 0.000 1.327 495 A CA -0.467 51.630 52.037 0.099 0.000 0.917 495 A CB 0.541 19.585 19.000 0.073 0.000 1.162 495 A HN 0.481 nan 8.150 nan 0.000 0.535 496 V N 2.950 122.930 119.914 0.109 0.000 2.385 496 V HA 0.612 4.684 4.120 -0.080 0.000 0.269 496 V C 0.584 176.735 176.094 0.095 0.000 1.043 496 V CA 0.012 62.397 62.300 0.142 0.000 0.906 496 V CB 0.793 32.688 31.823 0.120 0.000 0.995 496 V HN 0.952 nan 8.190 nan 0.000 0.467 497 T N 4.093 118.723 114.554 0.127 0.000 2.883 497 T HA 0.453 4.755 4.350 -0.080 0.000 0.301 497 T C 0.514 175.287 174.700 0.121 0.000 1.158 497 T CA -0.645 61.514 62.100 0.099 0.000 1.007 497 T CB 1.958 70.873 68.868 0.078 0.000 1.186 497 T HN 0.608 nan 8.240 nan 0.000 0.499 498 R N 0.846 121.404 120.500 0.097 0.000 2.312 498 R HA 0.208 4.500 4.340 -0.080 0.000 0.205 498 R C 0.704 177.031 176.300 0.044 0.000 0.904 498 R CA 0.048 56.195 56.100 0.078 0.000 1.052 498 R CB 0.372 30.715 30.300 0.072 0.000 1.014 498 R HN 0.456 nan 8.270 nan 0.000 0.503 499 S N 0.713 116.442 115.700 0.049 0.000 3.363 499 S HA 0.244 4.666 4.470 -0.080 0.000 0.267 499 S C 1.330 175.957 174.600 0.045 0.000 1.288 499 S CA -0.190 58.031 58.200 0.036 0.000 0.948 499 S CB 0.723 63.941 63.200 0.030 0.000 1.397 499 S HN 0.352 nan 8.310 nan 0.000 0.493 500 A N 3.434 126.282 122.820 0.047 0.000 2.038 500 A HA -0.318 3.954 4.320 -0.080 0.000 0.224 500 A C 2.069 179.699 177.584 0.076 0.000 1.190 500 A CA 2.507 54.590 52.037 0.077 0.000 0.668 500 A CB -0.990 18.053 19.000 0.072 0.000 0.820 500 A HN 0.847 nan 8.150 nan 0.000 0.474 501 Q N -0.875 118.954 119.800 0.048 0.000 1.990 501 Q HA 0.012 4.304 4.340 -0.080 0.000 0.200 501 Q C 2.213 178.230 176.000 0.028 0.000 0.980 501 Q CA 2.019 57.844 55.803 0.036 0.000 0.832 501 Q CB -0.485 28.266 28.738 0.021 0.000 0.897 501 Q HN 0.590 nan 8.270 nan 0.000 0.427 502 A N 0.997 123.831 122.820 0.023 0.000 1.892 502 A HA -0.176 4.096 4.320 -0.080 0.000 0.218 502 A C 2.375 179.965 177.584 0.010 0.000 1.188 502 A CA 2.008 54.053 52.037 0.014 0.000 0.631 502 A CB -1.474 17.536 19.000 0.017 0.000 0.822 502 A HN 0.635 nan 8.150 nan 0.000 0.447 503 A N -1.165 121.673 122.820 0.031 0.000 2.139 503 A HA -0.184 4.088 4.320 -0.080 0.000 0.221 503 A C 2.211 179.785 177.584 -0.016 0.000 1.159 503 A CA 1.740 53.794 52.037 0.029 0.000 0.662 503 A CB -0.401 18.655 19.000 0.093 0.000 0.796 503 A HN 0.597 nan 8.150 nan 0.000 0.463 504 R N -1.867 118.643 120.500 0.016 0.000 2.102 504 R HA 0.057 4.349 4.340 -0.080 0.000 0.208 504 R C 2.288 178.606 176.300 0.030 0.000 1.131 504 R CA 0.789 56.919 56.100 0.049 0.000 1.054 504 R CB -0.272 30.077 30.300 0.083 0.000 0.954 504 R HN 0.593 nan 8.270 nan 0.000 0.465 505 Q N 0.507 120.315 119.800 0.013 0.000 2.248 505 Q HA -0.121 4.171 4.340 -0.080 0.000 0.208 505 Q C 1.815 177.810 176.000 -0.008 0.000 0.984 505 Q CA 1.043 56.851 55.803 0.007 0.000 0.875 505 Q CB -0.025 28.711 28.738 -0.005 0.000 0.910 505 Q HN 0.082 nan 8.270 nan 0.000 0.433 506 V N 0.738 120.618 119.914 -0.056 0.000 3.284 506 V HA -0.226 3.846 4.120 -0.080 0.000 0.273 506 V C 1.501 177.516 176.094 -0.132 0.000 1.178 506 V CA 1.324 63.568 62.300 -0.093 0.000 1.177 506 V CB -0.568 31.182 31.823 -0.121 0.000 0.793 506 V HN 0.466 nan 8.190 nan 0.000 0.536 507 H N -1.366 117.688 119.070 -0.027 0.000 2.502 507 H HA 0.083 4.591 4.556 -0.080 0.000 0.283 507 H C 1.753 177.062 175.328 -0.033 0.000 1.015 507 H CA 0.628 56.645 56.048 -0.052 0.000 1.298 507 H CB 0.259 29.996 29.762 -0.041 0.000 1.411 507 H HN 0.282 nan 8.280 nan 0.000 0.556 508 L N 0.354 121.637 121.223 0.101 0.000 2.721 508 L HA -0.063 4.229 4.340 -0.080 0.000 0.241 508 L C 0.299 177.195 176.870 0.044 0.000 1.168 508 L CA 0.432 55.317 54.840 0.075 0.000 0.866 508 L CB -1.044 41.050 42.059 0.059 0.000 0.996 508 L HN 0.169 nan 8.230 nan 0.000 0.451 509 C N -0.683 118.631 119.300 0.023 0.000 2.396 509 C HA 0.427 4.839 4.460 -0.080 0.000 0.321 509 C C 0.881 175.870 174.990 -0.001 0.000 1.233 509 C CA -1.618 57.408 59.018 0.013 0.000 1.440 509 C CB 1.577 29.321 27.740 0.006 0.000 2.110 509 C HN 0.290 nan 8.230 nan 0.000 0.473 510 R N 1.572 122.087 120.500 0.025 0.000 2.537 510 R HA 0.356 4.648 4.340 -0.080 0.000 0.281 510 R C 1.351 177.657 176.300 0.009 0.000 0.988 510 R CA 1.827 57.939 56.100 0.021 0.000 1.077 510 R CB 0.026 30.362 30.300 0.059 0.000 0.932 510 R HN 1.303 nan 8.270 nan 0.000 0.409 511 G N 2.485 111.257 108.800 -0.046 0.000 2.203 511 G HA2 -0.258 3.654 3.960 -0.080 0.000 0.263 511 G HA3 -0.258 3.654 3.960 -0.080 0.000 0.263 511 G C -0.217 174.750 174.900 0.112 0.000 1.012 511 G CA 0.341 45.470 45.100 0.048 0.000 0.749 511 G HN 0.466 nan 8.290 nan 0.000 0.512 512 V N 0.200 120.030 119.914 -0.139 0.000 2.427 512 V HA 0.702 4.774 4.120 -0.080 0.000 0.286 512 V C -0.242 175.711 176.094 -0.234 0.000 1.034 512 V CA -0.638 61.657 62.300 -0.007 0.000 0.893 512 V CB 1.339 33.138 31.823 -0.040 0.000 0.982 512 V HN 0.199 nan 8.190 nan 0.000 0.452 513 F N 6.426 126.369 119.950 -0.011 0.000 2.434 513 F HA 0.453 4.932 4.527 -0.081 0.000 0.367 513 F C -1.925 173.896 175.800 0.035 0.000 1.093 513 F CA -2.841 55.182 58.000 0.038 0.000 1.085 513 F CB 1.270 40.337 39.000 0.112 0.000 1.322 513 F HN 0.319 nan 8.300 nan 0.000 0.452 514 P HA 0.208 nan 4.420 nan 0.000 0.270 514 P C -0.804 176.607 177.300 0.184 0.000 1.223 514 P CA -0.032 63.106 63.100 0.064 0.000 0.785 514 P CB 1.615 33.277 31.700 -0.063 0.000 0.923 515 L N 1.557 122.912 121.223 0.220 0.000 2.438 515 L HA 0.361 4.653 4.340 -0.080 0.000 0.270 515 L C -0.272 176.808 176.870 0.351 0.000 0.972 515 L CA -1.178 53.850 54.840 0.315 0.000 0.831 515 L CB 2.065 44.320 42.059 0.327 0.000 1.273 515 L HN 0.220 nan 8.230 nan 0.000 0.405 516 L N 3.442 124.874 121.223 0.349 0.000 2.265 516 L HA 0.354 4.646 4.340 -0.080 0.000 0.288 516 L C -0.949 176.029 176.870 0.180 0.000 1.058 516 L CA 0.091 55.061 54.840 0.216 0.000 0.809 516 L CB 0.627 42.749 42.059 0.106 0.000 1.179 516 L HN 0.385 nan 8.230 nan 0.000 0.429 517 Y N 5.275 125.530 120.300 -0.075 0.000 2.353 517 Y HA 0.415 4.917 4.550 -0.080 0.000 0.340 517 Y C 0.988 176.729 175.900 -0.266 0.000 0.972 517 Y CA -0.247 57.648 58.100 -0.343 0.000 1.157 517 Y CB 0.895 39.150 38.460 -0.342 0.000 1.157 517 Y HN 0.747 nan 8.280 nan 0.000 0.495 518 R N 1.728 121.737 120.500 -0.819 0.000 2.074 518 R HA 0.037 4.329 4.340 -0.080 0.000 0.218 518 R C -0.062 175.864 176.300 -0.622 0.000 1.137 518 R CA 0.116 55.884 56.100 -0.554 0.000 0.998 518 R CB -0.122 29.939 30.300 -0.397 0.000 0.895 518 R HN 0.592 nan 8.270 nan 0.000 0.442 519 E N 2.837 122.491 120.200 -0.910 0.000 3.048 519 E HA -0.092 4.210 4.350 -0.080 0.000 0.280 519 E C -2.204 174.217 176.600 -0.298 0.000 0.905 519 E CA -0.310 55.747 56.400 -0.571 0.000 0.977 519 E CB -0.417 28.952 29.700 -0.552 0.000 0.954 519 E HN 0.130 nan 8.360 nan 0.000 0.500 520 P HA 0.206 nan 4.420 nan 0.000 0.275 520 P C -2.400 174.894 177.300 -0.011 0.000 1.227 520 P CA -1.410 61.648 63.100 -0.070 0.000 0.781 520 P CB -0.186 31.480 31.700 -0.057 0.000 0.906 521 P HA 0.009 nan 4.420 nan 0.000 0.262 521 P C 0.258 177.588 177.300 0.049 0.000 1.182 521 P CA 0.401 63.539 63.100 0.063 0.000 0.761 521 P CB 0.282 32.025 31.700 0.072 0.000 0.795 522 E N 1.607 121.840 120.200 0.055 0.000 2.455 522 E HA -0.034 4.268 4.350 -0.080 0.000 0.259 522 E C 1.457 178.088 176.600 0.052 0.000 1.245 522 E CA 0.264 56.690 56.400 0.043 0.000 1.013 522 E CB 0.150 29.871 29.700 0.035 0.000 0.978 522 E HN 0.449 nan 8.360 nan 0.000 0.479 523 A N 1.249 124.095 122.820 0.043 0.000 1.873 523 A HA -0.076 4.196 4.320 -0.080 0.000 0.215 523 A C 1.266 178.893 177.584 0.071 0.000 1.186 523 A CA 0.925 52.990 52.037 0.046 0.000 0.616 523 A CB -0.142 18.878 19.000 0.033 0.000 0.823 523 A HN 0.487 nan 8.150 nan 0.000 0.442 524 I N -1.365 119.249 120.570 0.073 0.000 2.307 524 I HA 0.120 4.242 4.170 -0.080 0.000 0.289 524 I C 0.774 176.975 176.117 0.140 0.000 1.021 524 I CA -0.660 60.700 61.300 0.099 0.000 1.224 524 I CB 1.246 39.284 38.000 0.063 0.000 1.376 524 I HN 0.572 nan 8.210 nan 0.000 0.470 525 W N 6.156 127.449 121.300 -0.012 0.000 2.290 525 W HA -0.406 4.206 4.660 -0.080 0.000 0.328 525 W C 2.295 178.805 176.519 -0.015 0.000 1.272 525 W CA 2.744 60.078 57.345 -0.019 0.000 1.262 525 W CB -0.327 29.115 29.460 -0.030 0.000 1.151 525 W HN 0.640 nan 8.180 nan 0.000 0.473 526 A N 0.352 123.179 122.820 0.012 0.000 1.882 526 A HA -0.379 3.893 4.320 -0.080 0.000 0.220 526 A C 1.793 179.269 177.584 -0.180 0.000 1.253 526 A CA 2.868 54.820 52.037 -0.142 0.000 0.664 526 A CB -1.486 17.511 19.000 -0.005 0.000 0.838 526 A HN 0.435 nan 8.150 nan 0.000 0.460 527 D N -0.801 119.549 120.400 -0.083 0.000 2.221 527 D HA -0.137 4.455 4.640 -0.080 0.000 0.204 527 D C 1.540 177.779 176.300 -0.101 0.000 0.982 527 D CA 1.665 55.623 54.000 -0.070 0.000 0.857 527 D CB -0.475 40.312 40.800 -0.021 0.000 0.934 527 D HN 0.683 nan 8.370 nan 0.000 0.475 528 D N -0.163 120.156 120.400 -0.135 0.000 2.091 528 D HA -0.102 4.490 4.640 -0.080 0.000 0.199 528 D C 2.138 178.289 176.300 -0.250 0.000 0.980 528 D CA 0.693 54.612 54.000 -0.136 0.000 0.831 528 D CB 0.182 40.930 40.800 -0.086 0.000 0.987 528 D HN -0.122 nan 8.370 nan 0.000 0.460 529 V N 1.131 120.798 119.914 -0.411 0.000 2.250 529 V HA -0.306 3.766 4.120 -0.080 0.000 0.250 529 V C 1.907 177.833 176.094 -0.281 0.000 1.060 529 V CA 2.244 64.281 62.300 -0.438 0.000 1.030 529 V CB -0.667 30.761 31.823 -0.659 0.000 0.643 529 V HN 0.278 nan 8.190 nan 0.000 0.445 530 D N -0.361 119.904 120.400 -0.225 0.000 2.123 530 D HA -0.146 4.446 4.640 -0.080 0.000 0.196 530 D C 2.391 178.624 176.300 -0.112 0.000 0.992 530 D CA 1.226 55.141 54.000 -0.143 0.000 0.833 530 D CB -0.345 40.392 40.800 -0.104 0.000 0.954 530 D HN 0.425 nan 8.370 nan 0.000 0.455 531 R N 0.338 120.771 120.500 -0.112 0.000 2.152 531 R HA 0.019 4.311 4.340 -0.080 0.000 0.232 531 R C 2.334 178.527 176.300 -0.179 0.000 1.117 531 R CA 0.634 56.691 56.100 -0.071 0.000 0.981 531 R CB 0.007 30.306 30.300 -0.001 0.000 0.870 531 R HN 0.197 nan 8.270 nan 0.000 0.451 532 R N 0.096 120.386 120.500 -0.349 0.000 2.062 532 R HA -0.037 4.255 4.340 -0.080 0.000 0.229 532 R C 2.336 178.539 176.300 -0.162 0.000 1.128 532 R CA 0.932 56.726 56.100 -0.509 0.000 0.960 532 R CB -0.410 29.563 30.300 -0.545 0.000 0.855 532 R HN 0.009 nan 8.270 nan 0.000 0.432 533 V N 1.396 121.234 119.914 -0.126 0.000 2.214 533 V HA -0.334 3.738 4.120 -0.080 0.000 0.247 533 V C 2.229 178.314 176.094 -0.015 0.000 1.051 533 V CA 2.020 64.284 62.300 -0.060 0.000 1.003 533 V CB -0.486 31.293 31.823 -0.072 0.000 0.635 533 V HN 0.274 nan 8.190 nan 0.000 0.447 534 Q N -1.094 118.699 119.800 -0.011 0.000 2.173 534 Q HA -0.258 4.034 4.340 -0.080 0.000 0.208 534 Q C 1.853 177.888 176.000 0.058 0.000 0.989 534 Q CA 2.279 58.090 55.803 0.014 0.000 0.872 534 Q CB -0.668 28.080 28.738 0.018 0.000 0.909 534 Q HN 0.678 nan 8.270 nan 0.000 0.420 535 F N -0.034 119.879 119.950 -0.062 0.000 2.091 535 F HA -0.210 4.270 4.527 -0.080 0.000 0.299 535 F C 1.973 177.771 175.800 -0.004 0.000 1.103 535 F CA 2.019 60.012 58.000 -0.012 0.000 1.228 535 F CB -0.893 38.085 39.000 -0.037 0.000 0.984 535 F HN 0.122 nan 8.300 nan 0.000 0.477 536 G N 0.780 109.555 108.800 -0.041 0.000 2.459 536 G HA2 -0.271 3.641 3.960 -0.080 0.000 0.217 536 G HA3 -0.271 3.641 3.960 -0.080 0.000 0.217 536 G C 1.859 176.678 174.900 -0.135 0.000 1.183 536 G CA 1.360 46.392 45.100 -0.113 0.000 0.776 536 G HN 0.489 nan 8.290 nan 0.000 0.552 537 I N 0.505 121.026 120.570 -0.082 0.000 2.091 537 I HA -0.219 3.903 4.170 -0.080 0.000 0.239 537 I C 2.794 178.847 176.117 -0.107 0.000 1.061 537 I CA 1.632 62.889 61.300 -0.071 0.000 1.317 537 I CB -0.471 37.504 38.000 -0.043 0.000 1.031 537 I HN 0.294 nan 8.210 nan 0.000 0.401 538 E N 0.874 121.005 120.200 -0.115 0.000 2.045 538 E HA -0.270 4.032 4.350 -0.080 0.000 0.212 538 E C 2.232 178.710 176.600 -0.205 0.000 1.039 538 E CA 2.342 58.665 56.400 -0.130 0.000 0.860 538 E CB -0.262 29.380 29.700 -0.097 0.000 0.776 538 E HN 0.471 nan 8.360 nan 0.000 0.467 539 S N 0.551 116.045 115.700 -0.344 0.000 2.389 539 S HA -0.251 4.171 4.470 -0.080 0.000 0.231 539 S C 2.079 176.499 174.600 -0.301 0.000 1.052 539 S CA 1.253 59.231 58.200 -0.369 0.000 1.053 539 S CB -1.099 61.797 63.200 -0.506 0.000 0.886 539 S HN 0.516 nan 8.310 nan 0.000 0.456 540 G N 2.039 110.699 108.800 -0.234 0.000 2.480 540 G HA2 -0.246 3.666 3.960 -0.080 0.000 0.216 540 G HA3 -0.246 3.666 3.960 -0.080 0.000 0.216 540 G C 1.401 176.165 174.900 -0.228 0.000 1.200 540 G CA 1.263 46.247 45.100 -0.193 0.000 0.782 540 G HN 0.464 nan 8.290 nan 0.000 0.554 541 K N -0.252 120.058 120.400 -0.150 0.000 1.988 541 K HA -0.052 4.220 4.320 -0.080 0.000 0.221 541 K C 2.405 178.909 176.600 -0.161 0.000 1.053 541 K CA 1.315 57.529 56.287 -0.122 0.000 0.959 541 K CB -0.678 31.772 32.500 -0.084 0.000 0.728 541 K HN 0.183 nan 8.250 nan 0.000 0.447 542 L N 1.423 122.549 121.223 -0.162 0.000 2.017 542 L HA -0.345 3.947 4.340 -0.080 0.000 0.234 542 L C 2.069 178.819 176.870 -0.200 0.000 1.097 542 L CA 2.143 56.892 54.840 -0.153 0.000 0.816 542 L CB -0.520 41.456 42.059 -0.139 0.000 0.914 542 L HN 0.349 nan 8.230 nan 0.000 0.444 543 R N -0.265 120.040 120.500 -0.324 0.000 2.339 543 R HA 0.078 4.370 4.340 -0.080 0.000 0.199 543 R C 1.197 177.239 176.300 -0.430 0.000 1.018 543 R CA 0.662 56.514 56.100 -0.414 0.000 1.036 543 R CB -0.397 29.522 30.300 -0.636 0.000 0.899 543 R HN 0.677 nan 8.270 nan 0.000 0.473 544 G N 0.681 109.278 108.800 -0.337 0.000 2.142 544 G HA2 -0.259 3.653 3.960 -0.080 0.000 0.225 544 G HA3 -0.259 3.653 3.960 -0.080 0.000 0.225 544 G C 0.354 175.251 174.900 -0.005 0.000 1.015 544 G CA -0.205 44.803 45.100 -0.153 0.000 0.716 544 G HN 0.458 nan 8.290 nan 0.000 0.508 545 F N -0.312 119.574 119.950 -0.107 0.000 2.569 545 F HA 0.357 4.836 4.527 -0.079 0.000 0.295 545 F C 1.373 177.108 175.800 -0.109 0.000 1.115 545 F CA 0.309 58.225 58.000 -0.140 0.000 1.450 545 F CB 0.172 39.043 39.000 -0.215 0.000 1.107 545 F HN 0.217 nan 8.300 nan 0.000 0.563 546 L N -1.092 120.172 121.223 0.068 0.000 2.466 546 L HA 0.687 4.979 4.340 -0.080 0.000 0.258 546 L C -0.860 176.006 176.870 -0.007 0.000 0.973 546 L CA -1.230 53.623 54.840 0.021 0.000 0.826 546 L CB 1.759 43.823 42.059 0.009 0.000 1.372 546 L HN -0.308 nan 8.230 nan 0.000 0.409 547 R N 0.762 121.258 120.500 -0.007 0.000 2.854 547 R HA 0.684 4.976 4.340 -0.080 0.000 0.271 547 R C -0.698 175.595 176.300 -0.012 0.000 0.994 547 R CA -1.040 55.053 56.100 -0.012 0.000 0.945 547 R CB 2.498 32.794 30.300 -0.006 0.000 1.194 547 R HN 0.550 nan 8.270 nan 0.000 0.476 548 V N 0.438 120.344 119.914 -0.013 0.000 3.061 548 V HA 0.157 4.229 4.120 -0.080 0.000 0.306 548 V C 1.697 177.786 176.094 -0.008 0.000 1.118 548 V CA 1.087 63.380 62.300 -0.011 0.000 1.231 548 V CB 0.158 31.975 31.823 -0.010 0.000 0.956 548 V HN 1.076 nan 8.190 nan 0.000 0.499 549 G N 1.819 110.614 108.800 -0.008 0.000 2.417 549 G HA2 -0.250 3.662 3.960 -0.080 0.000 0.233 549 G HA3 -0.250 3.662 3.960 -0.080 0.000 0.233 549 G C -0.009 174.887 174.900 -0.007 0.000 1.103 549 G CA 0.280 45.377 45.100 -0.006 0.000 0.647 549 G HN 0.822 nan 8.290 nan 0.000 0.512 550 D N 0.877 121.272 120.400 -0.009 0.000 2.474 550 D HA 0.411 5.003 4.640 -0.080 0.000 0.232 550 D C 1.074 177.365 176.300 -0.015 0.000 1.177 550 D CA 0.291 54.284 54.000 -0.012 0.000 0.876 550 D CB 0.445 41.237 40.800 -0.013 0.000 1.208 550 D HN 0.408 nan 8.370 nan 0.000 0.464 551 L N 0.859 122.071 121.223 -0.019 0.000 2.375 551 L HA 0.610 4.902 4.340 -0.080 0.000 0.268 551 L C -0.211 176.640 176.870 -0.031 0.000 1.058 551 L CA -0.798 54.029 54.840 -0.022 0.000 0.803 551 L CB 1.618 43.665 42.059 -0.020 0.000 1.212 551 L HN 0.063 nan 8.230 nan 0.000 0.451 552 V N 2.951 122.846 119.914 -0.032 0.000 2.932 552 V HA 0.453 4.525 4.120 -0.080 0.000 0.307 552 V C -0.736 175.335 176.094 -0.037 0.000 1.147 552 V CA -0.601 61.676 62.300 -0.038 0.000 0.951 552 V CB 2.682 34.486 31.823 -0.032 0.000 1.031 552 V HN 0.378 nan 8.190 nan 0.000 0.426 553 I N 4.957 125.499 120.570 -0.046 0.000 2.488 553 I HA 0.589 4.711 4.170 -0.080 0.000 0.299 553 I C -0.245 175.855 176.117 -0.030 0.000 0.984 553 I CA -0.542 60.735 61.300 -0.039 0.000 1.250 553 I CB 1.649 39.617 38.000 -0.054 0.000 1.389 553 I HN 0.242 nan 8.210 nan 0.000 0.488 554 V N 6.034 125.936 119.914 -0.020 0.000 2.577 554 V HA 0.442 4.514 4.120 -0.080 0.000 0.303 554 V C -0.246 175.846 176.094 -0.003 0.000 1.042 554 V CA -0.690 61.601 62.300 -0.015 0.000 0.872 554 V CB 2.487 34.298 31.823 -0.020 0.000 0.998 554 V HN 0.439 nan 8.190 nan 0.000 0.423 555 V N 4.553 124.471 119.914 0.005 0.000 2.417 555 V HA 0.844 4.916 4.120 -0.080 0.000 0.291 555 V C 0.296 176.408 176.094 0.031 0.000 1.024 555 V CA -0.093 62.222 62.300 0.025 0.000 0.861 555 V CB 1.793 33.637 31.823 0.034 0.000 0.985 555 V HN 1.106 nan 8.190 nan 0.000 0.436 556 T N 1.470 116.054 114.554 0.049 0.000 2.618 556 T HA 0.847 5.149 4.350 -0.080 0.000 0.293 556 T C -0.058 174.717 174.700 0.125 0.000 1.093 556 T CA -0.266 61.866 62.100 0.053 0.000 1.061 556 T CB 1.674 70.540 68.868 -0.003 0.000 1.498 556 T HN 0.909 nan 8.240 nan 0.000 0.494 557 G N -0.885 108.013 108.800 0.164 0.000 2.685 557 G HA2 0.538 4.450 3.960 -0.080 0.000 0.298 557 G HA3 0.538 4.450 3.960 -0.080 0.000 0.298 557 G C -0.059 175.077 174.900 0.393 0.000 1.277 557 G CA -0.792 44.467 45.100 0.266 0.000 0.986 557 G HN 0.964 nan 8.290 nan 0.000 0.487 558 W N 0.034 121.498 121.300 0.273 0.000 3.239 558 W HA 0.420 5.032 4.660 -0.080 0.000 0.348 558 W C 0.047 176.642 176.519 0.127 0.000 1.183 558 W CA -0.364 57.118 57.345 0.229 0.000 1.819 558 W CB -0.300 29.217 29.460 0.095 0.000 1.091 558 W HN 0.607 nan 8.180 nan 0.000 0.629 559 R N -1.184 119.016 120.500 -0.500 0.000 3.197 559 R HA 0.367 4.659 4.340 -0.080 0.000 0.261 559 R C -3.547 172.086 176.300 -1.112 0.000 1.015 559 R CA -1.315 54.008 56.100 -1.296 0.000 0.949 559 R CB -0.360 29.036 30.300 -1.505 0.000 1.256 559 R HN -0.365 nan 8.270 nan 0.000 0.514 560 P HA 0.454 nan 4.420 nan 0.000 0.268 560 P C -0.196 176.952 177.300 -0.252 0.000 1.205 560 P CA 1.225 63.978 63.100 -0.579 0.000 0.771 560 P CB 0.899 32.161 31.700 -0.729 0.000 0.858 561 G N 0.610 109.408 108.800 -0.002 0.000 2.587 561 G HA2 0.017 3.929 3.960 -0.080 0.000 0.686 561 G HA3 0.017 3.929 3.960 -0.080 0.000 0.686 561 G C -0.401 174.573 174.900 0.123 0.000 1.236 561 G CA -0.535 44.605 45.100 0.067 0.000 0.820 561 G HN 0.570 nan 8.290 nan 0.000 0.645 562 S N -0.425 115.296 115.700 0.036 0.000 2.579 562 S HA 0.585 5.007 4.470 -0.080 0.000 0.275 562 S C 1.679 176.168 174.600 -0.185 0.000 1.345 562 S CA 1.888 60.071 58.200 -0.028 0.000 1.031 562 S CB 0.677 63.850 63.200 -0.045 0.000 0.892 562 S HN 2.712 nan 8.310 nan 0.000 0.529 563 G N 2.496 111.172 108.800 -0.206 0.000 2.179 563 G HA2 -0.209 3.703 3.960 -0.080 0.000 0.220 563 G HA3 -0.209 3.703 3.960 -0.080 0.000 0.220 563 G C 0.161 174.821 174.900 -0.399 0.000 0.990 563 G CA 0.337 45.211 45.100 -0.377 0.000 0.646 563 G HN 0.755 nan 8.290 nan 0.000 0.517 564 Y N 1.458 121.763 120.300 0.008 0.000 2.682 564 Y HA 0.376 4.878 4.550 -0.080 0.000 0.251 564 Y C 1.410 177.375 175.900 0.109 0.000 1.172 564 Y CA -0.047 58.073 58.100 0.033 0.000 1.186 564 Y CB 0.732 39.028 38.460 -0.273 0.000 1.216 564 Y HN 0.146 nan 8.280 nan 0.000 0.540 565 T N 3.017 117.699 114.554 0.213 0.000 2.937 565 T HA -0.029 4.273 4.350 -0.080 0.000 0.316 565 T C 0.809 175.662 174.700 0.255 0.000 1.079 565 T CA 0.660 62.881 62.100 0.202 0.000 1.131 565 T CB 0.142 69.092 68.868 0.137 0.000 1.000 565 T HN 0.651 nan 8.240 nan 0.000 0.549 566 N N 1.286 120.136 118.700 0.249 0.000 2.405 566 N HA 0.040 4.732 4.740 -0.080 0.000 0.221 566 N C -0.986 174.630 175.510 0.176 0.000 1.386 566 N CA -0.205 52.984 53.050 0.233 0.000 1.332 566 N CB -0.615 38.067 38.487 0.325 0.000 1.256 566 N HN 0.546 nan 8.380 nan 0.000 0.587 567 I N 0.978 121.633 120.570 0.143 0.000 2.802 567 I HA 0.517 4.639 4.170 -0.080 0.000 0.298 567 I C -0.962 175.195 176.117 0.066 0.000 1.176 567 I CA -0.697 60.663 61.300 0.101 0.000 1.025 567 I CB 2.478 40.544 38.000 0.110 0.000 1.243 567 I HN 0.069 nan 8.210 nan 0.000 0.424 568 M N 5.569 125.195 119.600 0.044 0.000 2.378 568 M HA 0.590 5.022 4.480 -0.080 0.000 0.289 568 M C -2.021 174.288 176.300 0.015 0.000 1.136 568 M CA -0.329 54.987 55.300 0.025 0.000 0.917 568 M CB 2.641 35.254 32.600 0.020 0.000 1.669 568 M HN 0.679 nan 8.290 nan 0.000 0.461 569 R N 2.616 123.118 120.500 0.004 0.000 2.651 569 R HA 0.716 5.008 4.340 -0.080 0.000 0.278 569 R C -1.481 174.814 176.300 -0.008 0.000 1.010 569 R CA -0.948 55.152 56.100 -0.000 0.000 0.896 569 R CB 2.808 33.106 30.300 -0.003 0.000 1.211 569 R HN 0.540 nan 8.270 nan 0.000 0.456 570 V N 4.680 124.589 119.914 -0.008 0.000 2.394 570 V HA 0.470 4.542 4.120 -0.080 0.000 0.282 570 V C -0.262 175.825 176.094 -0.012 0.000 1.031 570 V CA -0.523 61.770 62.300 -0.012 0.000 0.881 570 V CB 1.280 33.098 31.823 -0.009 0.000 0.982 570 V HN 0.470 nan 8.190 nan 0.000 0.451 571 L N 4.265 125.478 121.223 -0.016 0.000 2.381 571 L HA 0.680 4.972 4.340 -0.080 0.000 0.268 571 L C 0.159 177.019 176.870 -0.016 0.000 0.997 571 L CA -0.580 54.251 54.840 -0.015 0.000 0.818 571 L CB 2.332 44.380 42.059 -0.018 0.000 1.310 571 L HN 0.670 nan 8.230 nan 0.000 0.416 572 S N 1.761 117.453 115.700 -0.013 0.000 2.585 572 S HA 0.660 5.082 4.470 -0.080 0.000 0.277 572 S C -0.080 174.512 174.600 -0.013 0.000 1.241 572 S CA -0.783 57.410 58.200 -0.012 0.000 1.041 572 S CB 1.553 64.748 63.200 -0.009 0.000 0.987 572 S HN 0.354 nan 8.310 nan 0.000 0.512 573 I N 0.000 120.562 120.570 -0.014 0.000 2.984 573 I HA 0.000 4.122 4.170 -0.080 0.000 0.288 573 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 573 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494