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 3a3c_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEGKLVIWIN GDKGYNGLAE VGKKFEKDTG IKVTVEHPDK LEEKFPQVAA DATA SEQUENCE TGDGPDIIFW AHDRFGGYAQ SGLLAEITPD KAFQDKLYPF TWDAVRYNGK DATA SEQUENCE LIAYPIAVEA LSLIYNKDLL PNPPKTWEEI PALDKELKAK GKSALMFNLQ DATA SEQUENCE EPYFTWPLIA ADGGYAFKYE NGKYDIKDVG VDNAGAKAGL TFLVDLIKNK DATA SEQUENCE HMNADTDYSI AEAAFNKGET AMTINGPWAW SNIDTSKVNY GVTVLPTFKG DATA SEQUENCE QPSKPFVGVL SAGINAASPN KELAKEFLEN YLLTDEGLEA VNKDKPLGAV DATA SEQUENCE ALKSYEEELA KDPRIAATME NAQKGEIMPN IPQMSAFWYA VRTAVINAAS DATA SEQUENCE GRQTVDEALK DAQTNSSSVP GRGSIEGRPE FAYNPDTGEI NWDSPSLGGM DATA SEQUENCE AHGPcGEEFK SAFScFVYSE AEPKGIDcVE KFQHMQDcFR KYPEHYAEQL DATA SEQUENCE K 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.587 176.600 -0.021 0.000 1.382 3 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 3 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 4 E N -0.916 119.274 120.200 -0.016 0.000 4.084 4 E HA -0.164 4.183 4.350 -0.005 0.000 0.203 4 E C 0.783 177.378 176.600 -0.007 0.000 1.440 4 E CA 1.254 57.648 56.400 -0.010 0.000 2.282 4 E CB -1.544 28.152 29.700 -0.008 0.000 2.102 4 E HN 0.675 nan 8.360 nan 0.000 0.497 5 G N 0.751 109.550 108.800 -0.002 0.000 3.448 5 G HA2 0.352 4.309 3.960 -0.005 0.000 0.261 5 G HA3 0.352 4.309 3.960 -0.005 0.000 0.261 5 G C -0.130 174.777 174.900 0.011 0.000 1.173 5 G CA 0.511 45.613 45.100 0.004 0.000 0.835 5 G HN 0.311 nan 8.290 nan 0.000 0.534 6 K N -0.306 120.098 120.400 0.007 0.000 2.385 6 K HA 0.694 5.011 4.320 -0.005 0.000 0.248 6 K C -0.708 175.891 176.600 -0.001 0.000 0.955 6 K CA -0.974 55.322 56.287 0.015 0.000 0.816 6 K CB 1.794 34.299 32.500 0.010 0.000 1.250 6 K HN -0.099 nan 8.250 nan 0.000 0.434 7 L N 1.653 122.873 121.223 -0.005 0.000 2.395 7 L HA 0.585 4.922 4.340 -0.005 0.000 0.269 7 L C -0.644 176.176 176.870 -0.082 0.000 1.133 7 L CA -1.116 53.680 54.840 -0.073 0.000 0.812 7 L CB 1.347 43.306 42.059 -0.168 0.000 1.125 7 L HN 0.408 nan 8.230 nan 0.000 0.452 8 V N 4.286 124.144 119.914 -0.093 0.000 2.808 8 V HA 0.531 4.647 4.120 -0.005 0.000 0.308 8 V C -0.648 175.404 176.094 -0.069 0.000 1.099 8 V CA -0.554 61.713 62.300 -0.055 0.000 0.920 8 V CB 2.586 34.390 31.823 -0.031 0.000 1.014 8 V HN 0.528 nan 8.190 nan 0.000 0.425 9 I N 2.622 123.205 120.570 0.021 0.000 2.802 9 I HA 0.601 4.768 4.170 -0.005 0.000 0.298 9 I C -2.045 174.275 176.117 0.338 0.000 1.176 9 I CA -0.471 60.887 61.300 0.097 0.000 1.025 9 I CB 2.506 40.569 38.000 0.106 0.000 1.243 9 I HN 0.671 nan 8.210 nan 0.000 0.424 10 W N 7.062 128.406 121.300 0.073 0.000 2.512 10 W HA 0.699 5.356 4.660 -0.005 0.000 0.335 10 W C -0.360 176.248 176.519 0.149 0.000 1.088 10 W CA -0.794 56.588 57.345 0.062 0.000 1.236 10 W CB 1.179 30.647 29.460 0.013 0.000 1.307 10 W HN 0.355 nan 8.180 nan 0.000 0.567 11 I N 2.334 123.061 120.570 0.262 0.000 2.842 11 I HA 0.273 4.440 4.170 -0.005 0.000 0.297 11 I C -0.715 175.461 176.117 0.098 0.000 1.380 11 I CA -0.504 60.889 61.300 0.156 0.000 1.018 11 I CB 1.607 39.558 38.000 -0.082 0.000 1.311 11 I HN 0.323 nan 8.210 nan 0.000 0.439 12 N N 3.696 122.442 118.700 0.077 0.000 2.492 12 N HA 0.268 5.005 4.740 -0.005 0.000 0.262 12 N C 1.245 176.723 175.510 -0.053 0.000 1.202 12 N CA 1.217 54.270 53.050 0.005 0.000 0.926 12 N CB 1.454 39.823 38.487 -0.197 0.000 1.078 12 N HN 0.809 nan 8.380 nan 0.000 0.454 13 G N 1.730 110.498 108.800 -0.053 0.000 2.537 13 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.220 13 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.220 13 G C 0.708 175.616 174.900 0.014 0.000 1.111 13 G CA 1.157 46.202 45.100 -0.090 0.000 0.748 13 G HN 0.836 nan 8.290 nan 0.000 0.564 14 D N -0.769 119.586 120.400 -0.075 0.000 2.350 14 D HA 0.076 4.713 4.640 -0.005 0.000 0.213 14 D C 0.923 177.215 176.300 -0.013 0.000 1.031 14 D CA 0.150 54.125 54.000 -0.042 0.000 0.861 14 D CB 0.206 40.839 40.800 -0.278 0.000 0.926 14 D HN 0.004 nan 8.370 nan 0.000 0.520 15 K N 0.470 120.840 120.400 -0.050 0.000 2.090 15 K HA 0.515 4.831 4.320 -0.005 0.000 0.249 15 K C 0.794 177.384 176.600 -0.017 0.000 0.995 15 K CA -0.664 55.599 56.287 -0.039 0.000 0.914 15 K CB 0.965 33.398 32.500 -0.111 0.000 1.057 15 K HN 0.052 nan 8.250 nan 0.000 0.462 16 G N 2.061 110.813 108.800 -0.080 0.000 2.916 16 G HA2 0.094 4.051 3.960 -0.005 0.000 0.280 16 G HA3 0.094 4.051 3.960 -0.005 0.000 0.280 16 G C 0.644 175.422 174.900 -0.204 0.000 0.758 16 G CA -0.148 44.837 45.100 -0.192 0.000 1.993 16 G HN 0.622 nan 8.290 nan 0.000 0.564 17 Y N -0.429 119.804 120.300 -0.111 0.000 2.516 17 Y HA 0.070 4.616 4.550 -0.006 0.000 0.291 17 Y C 1.967 177.840 175.900 -0.045 0.000 1.131 17 Y CA 0.099 58.139 58.100 -0.100 0.000 1.281 17 Y CB -0.234 38.171 38.460 -0.091 0.000 1.013 17 Y HN 0.300 nan 8.280 nan 0.000 0.554 18 N N 1.075 119.529 118.700 -0.410 0.000 2.300 18 N HA -0.042 4.695 4.740 -0.005 0.000 0.179 18 N C 2.026 177.494 175.510 -0.070 0.000 1.016 18 N CA 1.235 54.177 53.050 -0.180 0.000 0.876 18 N CB -0.452 37.876 38.487 -0.264 0.000 0.979 18 N HN 0.613 nan 8.380 nan 0.000 0.432 19 G N 1.399 110.142 108.800 -0.096 0.000 2.403 19 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.216 19 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.216 19 G C 1.600 176.510 174.900 0.016 0.000 1.154 19 G CA 0.003 45.085 45.100 -0.030 0.000 0.784 19 G HN 0.209 nan 8.290 nan 0.000 0.538 20 L N 0.607 121.833 121.223 0.006 0.000 2.046 20 L HA -0.013 4.324 4.340 -0.005 0.000 0.208 20 L C 3.163 180.110 176.870 0.129 0.000 1.077 20 L CA 1.500 56.374 54.840 0.056 0.000 0.747 20 L CB -0.272 41.769 42.059 -0.030 0.000 0.896 20 L HN 0.308 nan 8.230 nan 0.000 0.432 21 A N -0.760 122.122 122.820 0.104 0.000 2.019 21 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 21 A C 2.132 179.790 177.584 0.123 0.000 1.164 21 A CA 1.670 53.776 52.037 0.115 0.000 0.644 21 A CB -0.482 18.588 19.000 0.116 0.000 0.805 21 A HN 0.594 nan 8.150 nan 0.000 0.449 22 E N -0.307 119.954 120.200 0.103 0.000 2.106 22 E HA -0.130 4.217 4.350 -0.005 0.000 0.192 22 E C 1.804 178.491 176.600 0.145 0.000 0.984 22 E CA 1.371 57.832 56.400 0.101 0.000 0.806 22 E CB -0.091 29.649 29.700 0.066 0.000 0.750 22 E HN 0.436 nan 8.360 nan 0.000 0.458 23 V N -0.526 119.494 119.914 0.178 0.000 3.217 23 V HA 0.088 4.205 4.120 -0.005 0.000 0.264 23 V C 1.686 178.012 176.094 0.387 0.000 1.135 23 V CA 1.650 64.093 62.300 0.238 0.000 1.142 23 V CB 0.071 31.993 31.823 0.165 0.000 0.754 23 V HN 0.332 nan 8.190 nan 0.000 0.484 24 G N -0.181 108.829 108.800 0.349 0.000 2.494 24 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.216 24 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.216 24 G C 1.492 176.548 174.900 0.260 0.000 1.140 24 G CA 0.235 45.535 45.100 0.333 0.000 0.801 24 G HN 0.439 nan 8.290 nan 0.000 0.536 25 K N 0.752 121.270 120.400 0.196 0.000 2.217 25 K HA 0.041 4.358 4.320 -0.005 0.000 0.202 25 K C 2.095 178.794 176.600 0.165 0.000 1.051 25 K CA 0.702 57.077 56.287 0.146 0.000 0.952 25 K CB -0.117 32.449 32.500 0.110 0.000 0.736 25 K HN 0.399 nan 8.250 nan 0.000 0.453 26 K N -0.023 120.515 120.400 0.230 0.000 2.044 26 K HA -0.080 4.237 4.320 -0.005 0.000 0.204 26 K C 2.056 178.848 176.600 0.321 0.000 1.049 26 K CA 0.651 57.098 56.287 0.267 0.000 0.945 26 K CB -0.202 32.488 32.500 0.317 0.000 0.724 26 K HN -0.053 nan 8.250 nan 0.000 0.440 27 F N 2.693 122.731 119.950 0.148 0.000 2.046 27 F HA -0.231 4.293 4.527 -0.004 0.000 0.297 27 F C 2.232 177.998 175.800 -0.057 0.000 1.123 27 F CA 2.167 60.071 58.000 -0.161 0.000 1.199 27 F CB -0.586 38.342 39.000 -0.121 0.000 0.972 27 F HN 0.220 nan 8.300 nan 0.000 0.474 28 E N 0.458 120.674 120.200 0.027 0.000 2.035 28 E HA -0.389 3.958 4.350 -0.005 0.000 0.204 28 E C 2.334 178.877 176.600 -0.096 0.000 1.025 28 E CA 2.107 58.465 56.400 -0.071 0.000 0.835 28 E CB -0.471 29.252 29.700 0.037 0.000 0.764 28 E HN 0.422 nan 8.360 nan 0.000 0.457 29 K N -0.158 120.240 120.400 -0.003 0.000 2.293 29 K HA -0.190 4.127 4.320 -0.005 0.000 0.204 29 K C 0.633 177.226 176.600 -0.011 0.000 1.045 29 K CA 1.928 58.221 56.287 0.009 0.000 0.933 29 K CB 0.099 32.632 32.500 0.055 0.000 0.736 29 K HN 0.190 nan 8.250 nan 0.000 0.463 30 D N -1.083 119.290 120.400 -0.046 0.000 2.469 30 D HA 0.019 4.656 4.640 -0.005 0.000 0.213 30 D C 0.624 176.824 176.300 -0.168 0.000 1.135 30 D CA 0.708 54.687 54.000 -0.035 0.000 0.834 30 D CB 1.356 42.233 40.800 0.130 0.000 1.009 30 D HN 0.418 nan 8.370 nan 0.000 0.507 31 T N -4.727 109.634 114.554 -0.321 0.000 3.191 31 T HA 0.272 4.619 4.350 -0.005 0.000 0.285 31 T C 1.466 176.004 174.700 -0.271 0.000 0.887 31 T CA 0.457 62.324 62.100 -0.388 0.000 0.881 31 T CB 0.800 69.165 68.868 -0.838 0.000 1.217 31 T HN 0.042 nan 8.240 nan 0.000 0.591 32 G N 2.078 110.753 108.800 -0.207 0.000 2.249 32 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.273 32 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.273 32 G C -0.062 174.772 174.900 -0.110 0.000 1.036 32 G CA 0.412 45.440 45.100 -0.119 0.000 0.824 32 G HN 0.747 nan 8.290 nan 0.000 0.504 33 I N 0.175 120.653 120.570 -0.153 0.000 2.502 33 I HA 0.238 4.405 4.170 -0.005 0.000 0.276 33 I C 0.616 176.747 176.117 0.024 0.000 1.057 33 I CA -0.844 60.422 61.300 -0.057 0.000 1.163 33 I CB 1.410 39.393 38.000 -0.028 0.000 1.288 33 I HN 0.088 nan 8.210 nan 0.000 0.479 34 K N 5.088 125.500 120.400 0.019 0.000 2.473 34 K HA 0.113 4.430 4.320 -0.005 0.000 0.277 34 K C -0.675 175.951 176.600 0.044 0.000 1.052 34 K CA 0.135 56.443 56.287 0.035 0.000 1.114 34 K CB 0.532 33.044 32.500 0.021 0.000 0.869 34 K HN 0.359 nan 8.250 nan 0.000 0.481 35 V N 4.765 124.711 119.914 0.052 0.000 2.370 35 V HA 0.165 4.282 4.120 -0.005 0.000 0.279 35 V C -0.150 175.939 176.094 -0.008 0.000 1.029 35 V CA -0.547 61.742 62.300 -0.018 0.000 0.870 35 V CB 1.607 33.386 31.823 -0.072 0.000 0.984 35 V HN 0.790 nan 8.190 nan 0.000 0.451 36 T N 4.865 119.408 114.554 -0.017 0.000 2.791 36 T HA 0.500 4.847 4.350 -0.005 0.000 0.288 36 T C -0.234 174.492 174.700 0.042 0.000 0.999 36 T CA -0.324 61.790 62.100 0.023 0.000 0.952 36 T CB 1.381 70.269 68.868 0.033 0.000 0.938 36 T HN 0.337 nan 8.240 nan 0.000 0.444 37 V N 4.168 124.123 119.914 0.068 0.000 2.481 37 V HA 0.502 4.619 4.120 -0.005 0.000 0.286 37 V C 0.179 176.333 176.094 0.099 0.000 1.042 37 V CA -0.665 61.694 62.300 0.100 0.000 0.928 37 V CB 1.436 33.329 31.823 0.116 0.000 0.986 37 V HN 0.844 nan 8.190 nan 0.000 0.462 38 E N 2.052 122.310 120.200 0.098 0.000 2.369 38 E HA 0.608 4.955 4.350 -0.005 0.000 0.270 38 E C -1.377 175.109 176.600 -0.190 0.000 0.909 38 E CA -0.834 55.514 56.400 -0.087 0.000 0.775 38 E CB 2.299 31.946 29.700 -0.088 0.000 1.270 38 E HN 1.024 nan 8.360 nan 0.000 0.445 39 H N -1.246 117.575 119.070 -0.415 0.000 2.514 39 H HA 0.397 4.949 4.556 -0.006 0.000 0.226 39 H C -2.864 172.211 175.328 -0.422 0.000 1.421 39 H CA -2.063 53.721 56.048 -0.440 0.000 1.394 39 H CB -0.312 29.075 29.762 -0.625 0.000 1.701 39 H HN 0.144 nan 8.280 nan 0.000 0.515 40 P HA 0.071 nan 4.420 nan 0.000 0.272 40 P C -0.385 176.733 177.300 -0.302 0.000 1.248 40 P CA -0.076 62.691 63.100 -0.555 0.000 0.799 40 P CB 0.775 31.928 31.700 -0.911 0.000 0.997 41 D N 0.314 120.570 120.400 -0.240 0.000 2.193 41 D HA 0.209 4.846 4.640 -0.005 0.000 0.249 41 D C -0.272 175.948 176.300 -0.134 0.000 1.034 41 D CA -0.462 53.460 54.000 -0.130 0.000 0.902 41 D CB 0.374 41.116 40.800 -0.097 0.000 1.182 41 D HN 0.112 nan 8.370 nan 0.000 0.436 42 K N 1.126 121.475 120.400 -0.084 0.000 3.156 42 K HA -0.204 4.113 4.320 -0.005 0.000 0.266 42 K C 0.785 177.282 176.600 -0.172 0.000 0.966 42 K CA 0.129 56.349 56.287 -0.112 0.000 0.719 42 K CB -1.238 31.210 32.500 -0.086 0.000 1.333 42 K HN 0.656 nan 8.250 nan 0.000 0.468 43 L N 0.734 121.846 121.223 -0.185 0.000 2.079 43 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 43 L C 2.552 179.282 176.870 -0.233 0.000 1.081 43 L CA 2.149 56.888 54.840 -0.169 0.000 0.752 43 L CB -0.093 41.944 42.059 -0.037 0.000 0.896 43 L HN 0.461 nan 8.230 nan 0.000 0.433 44 E N 0.145 119.931 120.200 -0.690 0.000 2.110 44 E HA -0.294 4.053 4.350 -0.005 0.000 0.193 44 E C 1.535 177.967 176.600 -0.281 0.000 0.988 44 E CA 1.925 57.815 56.400 -0.851 0.000 0.804 44 E CB -0.360 28.383 29.700 -1.596 0.000 0.745 44 E HN 0.730 nan 8.360 nan 0.000 0.458 45 E N 0.645 120.715 120.200 -0.217 0.000 2.216 45 E HA 0.015 4.362 4.350 -0.005 0.000 0.192 45 E C 2.036 178.602 176.600 -0.056 0.000 0.973 45 E CA 0.292 56.634 56.400 -0.096 0.000 0.851 45 E CB 0.086 29.734 29.700 -0.086 0.000 0.804 45 E HN 0.148 nan 8.360 nan 0.000 0.477 46 K N 0.490 120.867 120.400 -0.038 0.000 2.288 46 K HA -0.108 4.208 4.320 -0.005 0.000 0.201 46 K C 1.773 178.464 176.600 0.152 0.000 1.048 46 K CA 0.470 56.776 56.287 0.032 0.000 0.956 46 K CB 0.019 32.518 32.500 -0.002 0.000 0.746 46 K HN 0.016 nan 8.250 nan 0.000 0.461 47 F N 3.090 123.031 119.950 -0.014 0.000 2.084 47 F HA -0.030 4.493 4.527 -0.006 0.000 0.296 47 F C -1.315 174.307 175.800 -0.297 0.000 1.111 47 F CA 0.417 58.327 58.000 -0.149 0.000 1.224 47 F CB -0.923 37.827 39.000 -0.417 0.000 0.991 47 F HN 0.016 nan 8.300 nan 0.000 0.471 48 P HA -0.166 nan 4.420 nan 0.000 0.228 48 P C 0.895 177.978 177.300 -0.363 0.000 1.151 48 P CA 1.540 64.294 63.100 -0.576 0.000 0.770 48 P CB -0.122 31.427 31.700 -0.252 0.000 0.786 49 Q N -0.558 119.093 119.800 -0.247 0.000 2.178 49 Q HA 0.003 4.340 4.340 -0.005 0.000 0.195 49 Q C 2.250 178.156 176.000 -0.157 0.000 0.960 49 Q CA 0.838 56.548 55.803 -0.156 0.000 0.843 49 Q CB -0.301 28.386 28.738 -0.086 0.000 0.927 49 Q HN 0.057 nan 8.270 nan 0.000 0.487 50 V N 1.131 120.965 119.914 -0.134 0.000 2.667 50 V HA -0.172 3.945 4.120 -0.005 0.000 0.252 50 V C 2.149 178.115 176.094 -0.213 0.000 1.065 50 V CA 1.510 63.751 62.300 -0.098 0.000 1.083 50 V CB -0.854 31.002 31.823 0.055 0.000 0.692 50 V HN 0.341 nan 8.190 nan 0.000 0.468 51 A N 0.601 123.176 122.820 -0.409 0.000 1.877 51 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 51 A C 2.453 179.859 177.584 -0.296 0.000 1.186 51 A CA 2.024 53.775 52.037 -0.477 0.000 0.620 51 A CB -0.837 17.612 19.000 -0.917 0.000 0.822 51 A HN 0.558 nan 8.150 nan 0.000 0.443 52 A N -1.492 121.170 122.820 -0.264 0.000 1.972 52 A HA -0.046 4.271 4.320 -0.005 0.000 0.219 52 A C 1.936 179.448 177.584 -0.120 0.000 1.169 52 A CA 1.969 53.905 52.037 -0.169 0.000 0.635 52 A CB -0.886 18.029 19.000 -0.141 0.000 0.810 52 A HN 0.485 nan 8.150 nan 0.000 0.446 53 T N -1.114 113.370 114.554 -0.116 0.000 3.389 53 T HA 0.435 4.782 4.350 -0.005 0.000 0.238 53 T C 1.260 175.914 174.700 -0.076 0.000 1.178 53 T CA 0.872 62.924 62.100 -0.080 0.000 1.117 53 T CB -1.140 67.690 68.868 -0.064 0.000 1.177 53 T HN 1.383 nan 8.240 nan 0.000 0.653 54 G N 2.807 111.558 108.800 -0.082 0.000 2.746 54 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.236 54 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.236 54 G C 0.307 175.158 174.900 -0.081 0.000 1.172 54 G CA 0.873 45.930 45.100 -0.072 0.000 0.736 54 G HN 0.615 nan 8.290 nan 0.000 0.519 55 D N 0.017 120.368 120.400 -0.082 0.000 2.342 55 D HA 0.538 5.175 4.640 -0.005 0.000 0.284 55 D C 0.938 177.147 176.300 -0.152 0.000 1.198 55 D CA 1.348 55.297 54.000 -0.085 0.000 1.061 55 D CB 0.010 40.789 40.800 -0.034 0.000 1.130 55 D HN 1.529 nan 8.370 nan 0.000 0.541 56 G N -0.422 108.257 108.800 -0.202 0.000 2.650 56 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.686 56 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.686 56 G C -2.835 171.754 174.900 -0.517 0.000 1.205 56 G CA -0.893 43.956 45.100 -0.419 0.000 0.781 56 G HN 0.320 nan 8.290 nan 0.000 0.648 57 P HA 0.294 nan 4.420 nan 0.000 0.273 57 P C 0.131 177.225 177.300 -0.342 0.000 1.250 57 P CA 0.067 62.739 63.100 -0.713 0.000 0.793 57 P CB 0.824 31.858 31.700 -1.111 0.000 1.011 58 D N -0.515 119.748 120.400 -0.228 0.000 2.277 58 D HA 0.101 4.738 4.640 -0.005 0.000 0.208 58 D C 0.586 176.811 176.300 -0.124 0.000 0.962 58 D CA 1.026 54.945 54.000 -0.135 0.000 0.865 58 D CB 0.079 40.817 40.800 -0.103 0.000 0.939 58 D HN 0.290 nan 8.370 nan 0.000 0.510 59 I N -0.095 120.378 120.570 -0.161 0.000 2.710 59 I HA 0.316 4.482 4.170 -0.005 0.000 0.290 59 I C -2.058 173.985 176.117 -0.123 0.000 1.318 59 I CA -0.932 60.295 61.300 -0.122 0.000 1.045 59 I CB 1.907 39.889 38.000 -0.031 0.000 1.307 59 I HN -0.231 nan 8.210 nan 0.000 0.424 60 I N 6.484 126.931 120.570 -0.206 0.000 2.474 60 I HA 0.527 4.694 4.170 -0.005 0.000 0.294 60 I C -1.637 174.573 176.117 0.155 0.000 1.005 60 I CA -0.535 60.708 61.300 -0.096 0.000 1.113 60 I CB 1.627 39.225 38.000 -0.670 0.000 1.289 60 I HN 0.510 nan 8.210 nan 0.000 0.436 61 F N 7.350 127.437 119.950 0.228 0.000 2.421 61 F HA 0.604 5.128 4.527 -0.006 0.000 0.337 61 F C -0.442 175.628 175.800 0.449 0.000 1.105 61 F CA -0.037 58.139 58.000 0.294 0.000 1.049 61 F CB 1.416 40.519 39.000 0.172 0.000 1.139 61 F HN 0.458 nan 8.300 nan 0.000 0.479 62 W N 1.632 123.147 121.300 0.358 0.000 3.370 62 W HA 0.464 5.118 4.660 -0.009 0.000 0.304 62 W C -1.450 175.185 176.519 0.194 0.000 1.161 62 W CA -1.413 56.078 57.345 0.243 0.000 1.132 62 W CB 0.986 30.593 29.460 0.245 0.000 1.377 62 W HN 0.718 nan 8.180 nan 0.000 0.568 63 A N 2.456 125.060 122.820 -0.361 0.000 2.565 63 A HA 0.018 4.335 4.320 -0.005 0.000 0.237 63 A C 1.158 178.812 177.584 0.117 0.000 1.053 63 A CA 1.433 53.359 52.037 -0.185 0.000 0.755 63 A CB -0.168 18.584 19.000 -0.413 0.000 0.980 63 A HN 0.920 nan 8.150 nan 0.000 0.506 64 H N 1.375 120.465 119.070 0.033 0.000 2.460 64 H HA -0.202 4.351 4.556 -0.004 0.000 0.297 64 H C 1.322 176.752 175.328 0.171 0.000 1.103 64 H CA 1.652 57.718 56.048 0.030 0.000 1.292 64 H CB -0.168 29.543 29.762 -0.085 0.000 1.376 64 H HN 0.764 nan 8.280 nan 0.000 0.531 65 D N 0.620 120.619 120.400 -0.668 0.000 2.315 65 D HA -0.240 4.397 4.640 -0.005 0.000 0.211 65 D C 2.013 178.264 176.300 -0.081 0.000 0.977 65 D CA 1.189 54.982 54.000 -0.345 0.000 0.894 65 D CB -0.288 40.345 40.800 -0.279 0.000 0.910 65 D HN 0.413 nan 8.370 nan 0.000 0.490 66 R N -1.033 119.462 120.500 -0.010 0.000 2.312 66 R HA 0.165 4.502 4.340 -0.005 0.000 0.205 66 R C 1.335 177.220 176.300 -0.691 0.000 0.904 66 R CA 0.064 55.989 56.100 -0.292 0.000 1.052 66 R CB -0.525 29.578 30.300 -0.328 0.000 1.014 66 R HN 0.045 nan 8.270 nan 0.000 0.503 67 F N -1.152 118.552 119.950 -0.409 0.000 2.615 67 F HA 0.271 4.794 4.527 -0.006 0.000 0.297 67 F C 2.162 177.764 175.800 -0.330 0.000 1.124 67 F CA 1.054 58.854 58.000 -0.333 0.000 1.451 67 F CB -0.395 38.572 39.000 -0.055 0.000 1.103 67 F HN 0.173 nan 8.300 nan 0.000 0.569 68 G N -0.044 108.630 108.800 -0.210 0.000 2.418 68 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.217 68 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.217 68 G C 2.070 176.605 174.900 -0.609 0.000 1.158 68 G CA 0.854 45.625 45.100 -0.549 0.000 0.771 68 G HN 0.469 nan 8.290 nan 0.000 0.545 69 G N 0.091 108.663 108.800 -0.380 0.000 2.433 69 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.216 69 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.216 69 G C 1.629 176.458 174.900 -0.117 0.000 1.186 69 G CA 1.068 46.021 45.100 -0.245 0.000 0.779 69 G HN 0.348 nan 8.290 nan 0.000 0.543 70 Y N 1.514 121.706 120.300 -0.180 0.000 2.114 70 Y HA -0.078 4.469 4.550 -0.005 0.000 0.282 70 Y C 3.180 179.014 175.900 -0.109 0.000 1.165 70 Y CA 0.268 58.288 58.100 -0.134 0.000 1.148 70 Y CB -1.336 37.048 38.460 -0.127 0.000 0.972 70 Y HN 0.278 nan 8.280 nan 0.000 0.504 71 A N 0.027 122.851 122.820 0.007 0.000 1.865 71 A HA -0.321 3.996 4.320 -0.005 0.000 0.217 71 A C 2.327 179.908 177.584 -0.005 0.000 1.191 71 A CA 2.048 54.077 52.037 -0.013 0.000 0.623 71 A CB -1.126 17.805 19.000 -0.116 0.000 0.826 71 A HN 0.543 nan 8.150 nan 0.000 0.444 72 Q N -0.135 119.594 119.800 -0.119 0.000 2.096 72 Q HA -0.201 4.136 4.340 -0.005 0.000 0.208 72 Q C 1.816 177.844 176.000 0.045 0.000 0.993 72 Q CA 2.190 58.015 55.803 0.036 0.000 0.862 72 Q CB -0.253 28.486 28.738 0.002 0.000 0.915 72 Q HN 0.550 nan 8.270 nan 0.000 0.416 73 S N -0.714 114.995 115.700 0.015 0.000 2.603 73 S HA 0.114 4.581 4.470 -0.005 0.000 0.229 73 S C 0.928 175.528 174.600 0.000 0.000 0.972 73 S CA 0.589 58.793 58.200 0.007 0.000 0.935 73 S CB 0.059 63.250 63.200 -0.015 0.000 0.769 73 S HN 0.747 nan 8.310 nan 0.000 0.536 74 G N 1.344 110.159 108.800 0.024 0.000 2.198 74 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 74 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 74 G C 0.487 175.386 174.900 -0.001 0.000 1.025 74 G CA 0.398 45.513 45.100 0.025 0.000 0.769 74 G HN 0.539 nan 8.290 nan 0.000 0.507 75 L N -1.330 119.888 121.223 -0.008 0.000 2.509 75 L HA 0.369 4.705 4.340 -0.005 0.000 0.222 75 L C 1.351 178.260 176.870 0.064 0.000 1.123 75 L CA 0.417 55.221 54.840 -0.060 0.000 0.856 75 L CB -0.042 41.891 42.059 -0.210 0.000 0.985 75 L HN 0.242 nan 8.230 nan 0.000 0.456 76 L N -0.265 121.024 121.223 0.110 0.000 2.342 76 L HA 0.665 5.002 4.340 -0.005 0.000 0.271 76 L C -0.088 176.841 176.870 0.098 0.000 1.008 76 L CA -0.643 54.281 54.840 0.141 0.000 0.818 76 L CB 1.864 44.047 42.059 0.207 0.000 1.296 76 L HN -0.150 nan 8.230 nan 0.000 0.427 77 A N 1.571 124.440 122.820 0.082 0.000 2.290 77 A HA 0.355 4.672 4.320 -0.005 0.000 0.310 77 A C -0.174 177.439 177.584 0.048 0.000 1.202 77 A CA -0.448 51.621 52.037 0.055 0.000 0.837 77 A CB 0.747 19.771 19.000 0.039 0.000 1.139 77 A HN 0.791 nan 8.150 nan 0.000 0.509 78 E N 2.221 122.443 120.200 0.036 0.000 2.413 78 E HA 0.228 4.574 4.350 -0.005 0.000 0.263 78 E C -0.096 176.488 176.600 -0.026 0.000 1.015 78 E CA -0.195 56.212 56.400 0.012 0.000 0.916 78 E CB 0.321 30.026 29.700 0.009 0.000 0.947 78 E HN 0.592 nan 8.360 nan 0.000 0.440 79 I N 0.944 121.461 120.570 -0.088 0.000 2.677 79 I HA 0.353 4.520 4.170 -0.005 0.000 0.305 79 I C 0.242 176.283 176.117 -0.127 0.000 0.988 79 I CA -0.657 60.551 61.300 -0.154 0.000 1.260 79 I CB 1.711 39.444 38.000 -0.446 0.000 1.410 79 I HN 0.486 nan 8.210 nan 0.000 0.523 80 T N 0.514 115.021 114.554 -0.080 0.000 3.624 80 T HA 0.423 4.770 4.350 -0.005 0.000 0.244 80 T C -2.199 172.475 174.700 -0.043 0.000 1.063 80 T CA -1.276 60.787 62.100 -0.062 0.000 1.252 80 T CB -0.364 68.486 68.868 -0.029 0.000 1.021 80 T HN 0.598 nan 8.240 nan 0.000 0.590 81 P HA 0.193 nan 4.420 nan 0.000 0.269 81 P C -0.169 177.145 177.300 0.022 0.000 1.209 81 P CA -0.095 63.012 63.100 0.012 0.000 0.776 81 P CB 0.832 32.657 31.700 0.208 0.000 0.876 82 D N 1.853 122.298 120.400 0.075 0.000 2.378 82 D HA -0.061 4.576 4.640 -0.005 0.000 0.238 82 D C 1.234 177.598 176.300 0.106 0.000 1.180 82 D CA -0.103 53.950 54.000 0.088 0.000 0.895 82 D CB 0.821 41.693 40.800 0.120 0.000 1.192 82 D HN 0.204 nan 8.370 nan 0.000 0.438 83 K N 2.336 122.766 120.400 0.049 0.000 2.147 83 K HA -0.115 4.202 4.320 -0.005 0.000 0.205 83 K C 1.565 178.207 176.600 0.070 0.000 1.049 83 K CA 1.166 57.467 56.287 0.024 0.000 0.936 83 K CB -0.481 32.022 32.500 0.006 0.000 0.722 83 K HN 0.490 nan 8.250 nan 0.000 0.446 84 A N -0.018 122.862 122.820 0.100 0.000 1.930 84 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 84 A C 2.047 179.725 177.584 0.156 0.000 1.175 84 A CA 1.039 53.140 52.037 0.107 0.000 0.627 84 A CB -0.658 18.402 19.000 0.099 0.000 0.815 84 A HN 0.395 nan 8.150 nan 0.000 0.443 85 F N 0.562 120.559 119.950 0.077 0.000 2.407 85 F HA -0.062 4.461 4.527 -0.006 0.000 0.299 85 F C 2.203 178.146 175.800 0.238 0.000 1.097 85 F CA 1.539 59.619 58.000 0.133 0.000 1.422 85 F CB -0.081 39.009 39.000 0.151 0.000 1.067 85 F HN 0.286 nan 8.300 nan 0.000 0.539 86 Q N -0.297 119.695 119.800 0.321 0.000 2.435 86 Q HA -0.117 4.220 4.340 -0.005 0.000 0.207 86 Q C 1.210 177.390 176.000 0.300 0.000 0.956 86 Q CA 0.936 56.941 55.803 0.336 0.000 0.917 86 Q CB -0.033 28.613 28.738 -0.154 0.000 0.997 86 Q HN 0.464 nan 8.270 nan 0.000 0.497 87 D N 0.640 121.115 120.400 0.126 0.000 2.249 87 D HA -0.051 4.586 4.640 -0.005 0.000 0.205 87 D C 1.056 177.355 176.300 -0.002 0.000 0.962 87 D CA 0.740 54.784 54.000 0.074 0.000 0.860 87 D CB 0.199 41.027 40.800 0.047 0.000 0.955 87 D HN 0.174 nan 8.370 nan 0.000 0.505 88 K N 0.089 120.430 120.400 -0.099 0.000 2.525 88 K HA 0.052 4.369 4.320 -0.005 0.000 0.192 88 K C -0.082 176.323 176.600 -0.325 0.000 1.029 88 K CA 0.181 56.332 56.287 -0.227 0.000 1.029 88 K CB 0.529 32.830 32.500 -0.332 0.000 0.814 88 K HN -0.017 nan 8.250 nan 0.000 0.503 89 L N 0.355 121.434 121.223 -0.241 0.000 2.386 89 L HA 0.276 4.613 4.340 -0.005 0.000 0.271 89 L C -0.485 176.241 176.870 -0.239 0.000 0.993 89 L CA -0.953 53.643 54.840 -0.407 0.000 0.819 89 L CB 0.761 42.441 42.059 -0.631 0.000 1.294 89 L HN -0.074 nan 8.230 nan 0.000 0.414 90 Y N 3.797 123.993 120.300 -0.173 0.000 2.811 90 Y HA 0.016 4.562 4.550 -0.005 0.000 0.334 90 Y C -1.124 174.732 175.900 -0.074 0.000 1.247 90 Y CA -1.286 56.783 58.100 -0.052 0.000 1.526 90 Y CB -0.184 38.285 38.460 0.015 0.000 1.284 90 Y HN 0.507 nan 8.280 nan 0.000 0.586 91 P HA -0.223 nan 4.420 nan 0.000 0.218 91 P C 1.466 178.903 177.300 0.228 0.000 1.149 91 P CA 1.653 64.941 63.100 0.314 0.000 0.817 91 P CB -0.204 31.659 31.700 0.271 0.000 0.785 92 F N 1.303 121.333 119.950 0.132 0.000 2.293 92 F HA -0.066 4.457 4.527 -0.006 0.000 0.300 92 F C 1.941 177.758 175.800 0.028 0.000 1.086 92 F CA 1.661 59.700 58.000 0.066 0.000 1.375 92 F CB -2.087 36.924 39.000 0.019 0.000 1.045 92 F HN -0.100 nan 8.300 nan 0.000 0.516 93 T N -3.757 110.187 114.554 -1.017 0.000 3.023 93 T HA -0.131 4.216 4.350 -0.005 0.000 0.266 93 T C 1.604 176.044 174.700 -0.434 0.000 1.093 93 T CA 0.825 62.397 62.100 -0.881 0.000 1.129 93 T CB -1.105 67.203 68.868 -0.933 0.000 0.899 93 T HN 0.605 nan 8.240 nan 0.000 0.491 94 W N 1.826 122.993 121.300 -0.222 0.000 2.476 94 W HA 0.081 4.738 4.660 -0.005 0.000 0.281 94 W C 2.009 178.478 176.519 -0.084 0.000 1.230 94 W CA 0.094 57.369 57.345 -0.117 0.000 1.287 94 W CB 0.214 29.640 29.460 -0.057 0.000 1.108 94 W HN 0.224 nan 8.180 nan 0.000 0.567 95 D N 0.077 120.585 120.400 0.181 0.000 2.144 95 D HA -0.116 4.521 4.640 -0.005 0.000 0.200 95 D C 2.127 178.471 176.300 0.074 0.000 0.978 95 D CA 1.441 55.520 54.000 0.132 0.000 0.833 95 D CB -0.694 40.186 40.800 0.133 0.000 0.961 95 D HN 0.103 nan 8.370 nan 0.000 0.470 96 A N 0.505 123.297 122.820 -0.046 0.000 2.248 96 A HA -0.008 4.309 4.320 -0.005 0.000 0.210 96 A C 1.910 179.415 177.584 -0.131 0.000 1.174 96 A CA 0.515 52.417 52.037 -0.225 0.000 0.750 96 A CB 0.024 18.650 19.000 -0.622 0.000 0.780 96 A HN 0.160 nan 8.150 nan 0.000 0.478 97 V N -0.905 119.005 119.914 -0.007 0.000 3.253 97 V HA 0.262 4.379 4.120 -0.005 0.000 0.320 97 V C 0.476 176.649 176.094 0.131 0.000 1.442 97 V CA -0.221 62.104 62.300 0.041 0.000 1.097 97 V CB -0.322 31.489 31.823 -0.020 0.000 1.008 97 V HN 0.510 nan 8.190 nan 0.000 0.463 98 R N 0.710 121.303 120.500 0.155 0.000 2.265 98 R HA 0.330 4.667 4.340 -0.005 0.000 0.328 98 R C -1.633 174.793 176.300 0.210 0.000 0.969 98 R CA -0.545 55.646 56.100 0.152 0.000 0.832 98 R CB 1.166 31.529 30.300 0.105 0.000 1.139 98 R HN 0.331 nan 8.270 nan 0.000 0.457 99 Y N 5.433 125.782 120.300 0.082 0.000 2.345 99 Y HA 0.206 4.753 4.550 -0.005 0.000 0.331 99 Y C -0.523 175.416 175.900 0.064 0.000 0.959 99 Y CA -0.724 57.428 58.100 0.087 0.000 1.204 99 Y CB 0.820 39.340 38.460 0.100 0.000 1.135 99 Y HN 0.948 nan 8.280 nan 0.000 0.477 100 N N 4.251 122.727 118.700 -0.373 0.000 2.816 100 N HA -0.172 4.565 4.740 -0.005 0.000 0.247 100 N C 0.824 176.263 175.510 -0.119 0.000 1.100 100 N CA 1.519 54.370 53.050 -0.333 0.000 0.687 100 N CB -1.128 37.080 38.487 -0.466 0.000 1.003 100 N HN 1.344 nan 8.380 nan 0.000 0.554 101 G N -1.326 107.440 108.800 -0.058 0.000 2.284 101 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.261 101 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.261 101 G C 0.096 174.988 174.900 -0.014 0.000 0.997 101 G CA 0.861 45.944 45.100 -0.028 0.000 0.621 101 G HN 0.474 nan 8.290 nan 0.000 0.534 102 K N 0.814 121.221 120.400 0.011 0.000 2.234 102 K HA 0.546 4.863 4.320 -0.005 0.000 0.277 102 K C 0.545 177.172 176.600 0.045 0.000 1.038 102 K CA -0.669 55.632 56.287 0.023 0.000 0.888 102 K CB 1.183 33.713 32.500 0.050 0.000 1.091 102 K HN 0.216 nan 8.250 nan 0.000 0.467 103 L N 5.845 127.060 121.223 -0.013 0.000 2.477 103 L HA 0.090 4.427 4.340 -0.005 0.000 0.272 103 L C 1.363 178.235 176.870 0.004 0.000 1.157 103 L CA 0.162 54.997 54.840 -0.009 0.000 0.889 103 L CB -0.035 41.945 42.059 -0.133 0.000 1.158 103 L HN 0.713 nan 8.230 nan 0.000 0.473 104 I N -0.029 120.578 120.570 0.061 0.000 4.018 104 I HA 0.546 4.713 4.170 -0.005 0.000 0.337 104 I C 0.548 176.694 176.117 0.049 0.000 1.327 104 I CA -0.116 61.236 61.300 0.087 0.000 1.100 104 I CB 0.438 38.554 38.000 0.193 0.000 1.025 104 I HN 0.525 nan 8.210 nan 0.000 0.396 105 A N 0.162 122.941 122.820 -0.069 0.000 2.608 105 A HA 0.666 4.983 4.320 -0.005 0.000 0.292 105 A C -1.965 175.504 177.584 -0.191 0.000 1.066 105 A CA -0.415 51.508 52.037 -0.190 0.000 0.676 105 A CB 0.676 19.376 19.000 -0.500 0.000 1.277 105 A HN 0.141 nan 8.150 nan 0.000 0.413 106 Y N 0.842 121.087 120.300 -0.091 0.000 2.336 106 Y HA 0.452 4.999 4.550 -0.005 0.000 0.335 106 Y C -2.201 173.523 175.900 -0.294 0.000 1.046 106 Y CA -1.642 56.401 58.100 -0.096 0.000 1.198 106 Y CB 0.970 39.411 38.460 -0.032 0.000 1.182 106 Y HN 0.371 nan 8.280 nan 0.000 0.502 107 P HA 0.139 nan 4.420 nan 0.000 0.279 107 P C -0.056 177.086 177.300 -0.264 0.000 1.239 107 P CA 0.044 62.923 63.100 -0.368 0.000 0.789 107 P CB 1.157 32.495 31.700 -0.604 0.000 0.933 108 I N 1.021 121.485 120.570 -0.176 0.000 3.345 108 I HA 0.393 4.560 4.170 -0.005 0.000 0.258 108 I C 0.762 176.803 176.117 -0.126 0.000 1.134 108 I CA 0.390 61.624 61.300 -0.111 0.000 1.457 108 I CB -0.902 37.112 38.000 0.023 0.000 1.425 108 I HN 0.275 nan 8.210 nan 0.000 0.461 109 A N 1.167 123.937 122.820 -0.085 0.000 2.589 109 A HA 0.585 4.902 4.320 -0.005 0.000 0.296 109 A C -0.917 176.670 177.584 0.005 0.000 1.062 109 A CA -0.472 51.539 52.037 -0.044 0.000 0.686 109 A CB 1.562 20.541 19.000 -0.035 0.000 1.282 109 A HN 0.031 nan 8.150 nan 0.000 0.404 110 V N -0.042 119.914 119.914 0.070 0.000 2.406 110 V HA 0.680 4.797 4.120 -0.005 0.000 0.272 110 V C -0.273 175.909 176.094 0.147 0.000 1.043 110 V CA -0.256 62.128 62.300 0.139 0.000 0.915 110 V CB 0.701 32.682 31.823 0.263 0.000 0.988 110 V HN 0.815 nan 8.190 nan 0.000 0.466 111 E N 4.107 124.407 120.200 0.167 0.000 2.214 111 E HA 0.832 5.179 4.350 -0.005 0.000 0.274 111 E C -0.357 176.398 176.600 0.257 0.000 0.977 111 E CA -0.745 55.785 56.400 0.217 0.000 0.827 111 E CB 2.074 31.932 29.700 0.264 0.000 1.130 111 E HN 1.153 nan 8.360 nan 0.000 0.394 112 A N 2.493 125.448 122.820 0.226 0.000 2.491 112 A HA 0.349 4.666 4.320 -0.005 0.000 0.293 112 A C -1.365 176.293 177.584 0.122 0.000 1.047 112 A CA -0.773 51.382 52.037 0.196 0.000 0.735 112 A CB 0.717 19.810 19.000 0.156 0.000 1.281 112 A HN 0.399 nan 8.150 nan 0.000 0.398 113 L N 1.459 122.742 121.223 0.099 0.000 2.483 113 L HA 0.510 4.847 4.340 -0.005 0.000 0.276 113 L C 0.743 177.643 176.870 0.050 0.000 1.213 113 L CA 1.127 55.994 54.840 0.044 0.000 0.843 113 L CB 1.032 43.078 42.059 -0.022 0.000 1.107 113 L HN 0.741 nan 8.230 nan 0.000 0.487 114 S N 1.565 117.298 115.700 0.055 0.000 2.627 114 S HA 0.564 5.031 4.470 -0.005 0.000 0.283 114 S C -1.178 173.458 174.600 0.059 0.000 1.127 114 S CA -0.677 57.573 58.200 0.084 0.000 0.863 114 S CB 1.828 65.123 63.200 0.158 0.000 1.121 114 S HN 0.454 nan 8.310 nan 0.000 0.479 115 L N 3.158 124.417 121.223 0.059 0.000 2.342 115 L HA 0.511 4.848 4.340 -0.005 0.000 0.285 115 L C -1.084 175.845 176.870 0.099 0.000 1.095 115 L CA 0.331 55.200 54.840 0.048 0.000 0.843 115 L CB -0.677 41.402 42.059 0.033 0.000 1.201 115 L HN 0.514 nan 8.230 nan 0.000 0.445 116 I N 6.626 127.218 120.570 0.037 0.000 2.342 116 I HA 0.277 4.444 4.170 -0.005 0.000 0.291 116 I C -0.694 175.525 176.117 0.170 0.000 1.010 116 I CA -0.681 60.604 61.300 -0.025 0.000 1.308 116 I CB 0.634 38.459 38.000 -0.292 0.000 1.400 116 I HN 0.644 nan 8.210 nan 0.000 0.488 117 Y N 4.443 124.887 120.300 0.241 0.000 2.477 117 Y HA 0.465 5.011 4.550 -0.006 0.000 0.347 117 Y C -0.469 175.645 175.900 0.357 0.000 0.981 117 Y CA -1.571 56.715 58.100 0.310 0.000 1.033 117 Y CB 0.700 39.234 38.460 0.124 0.000 1.245 117 Y HN 0.440 nan 8.280 nan 0.000 0.455 118 N N 3.661 122.584 118.700 0.372 0.000 2.416 118 N HA 0.004 4.741 4.740 -0.005 0.000 0.265 118 N C 0.671 176.314 175.510 0.222 0.000 1.195 118 N CA 0.259 53.368 53.050 0.098 0.000 0.943 118 N CB 1.037 39.412 38.487 -0.187 0.000 1.115 118 N HN 0.997 nan 8.380 nan 0.000 0.481 119 K N 2.758 123.257 120.400 0.164 0.000 2.148 119 K HA -0.092 4.225 4.320 -0.005 0.000 0.204 119 K C 0.299 176.958 176.600 0.099 0.000 1.050 119 K CA 1.026 57.436 56.287 0.204 0.000 0.942 119 K CB 0.326 32.875 32.500 0.083 0.000 0.724 119 K HN 0.526 nan 8.250 nan 0.000 0.446 120 D N 0.498 120.921 120.400 0.038 0.000 2.224 120 D HA -0.121 4.516 4.640 -0.005 0.000 0.205 120 D C 1.754 178.055 176.300 0.001 0.000 0.965 120 D CA 0.640 54.645 54.000 0.007 0.000 0.852 120 D CB 0.271 41.061 40.800 -0.016 0.000 0.947 120 D HN 0.152 nan 8.370 nan 0.000 0.494 121 L N -0.126 121.098 121.223 0.003 0.000 2.130 121 L HA 0.094 4.431 4.340 -0.005 0.000 0.200 121 L C 0.709 177.583 176.870 0.007 0.000 1.075 121 L CA 0.507 55.342 54.840 -0.009 0.000 0.768 121 L CB -0.522 41.517 42.059 -0.032 0.000 0.933 121 L HN 0.041 nan 8.230 nan 0.000 0.451 122 L N 1.137 122.385 121.223 0.041 0.000 2.313 122 L HA 0.363 4.700 4.340 -0.005 0.000 0.273 122 L C -1.796 175.057 176.870 -0.028 0.000 1.028 122 L CA -1.703 53.136 54.840 -0.001 0.000 0.871 122 L CB 1.060 43.112 42.059 -0.013 0.000 1.242 122 L HN -0.151 nan 8.230 nan 0.000 0.434 123 P HA -0.074 nan 4.420 nan 0.000 0.215 123 P C -0.743 176.486 177.300 -0.118 0.000 1.153 123 P CA 1.204 64.282 63.100 -0.036 0.000 0.853 123 P CB 0.124 31.806 31.700 -0.029 0.000 0.788 124 N N -1.067 117.535 118.700 -0.163 0.000 2.531 124 N HA 0.227 4.964 4.740 -0.005 0.000 0.268 124 N C -2.942 172.396 175.510 -0.287 0.000 1.023 124 N CA -2.070 50.852 53.050 -0.214 0.000 0.896 124 N CB 0.792 39.207 38.487 -0.120 0.000 1.233 124 N HN 0.042 nan 8.380 nan 0.000 0.512 125 P HA 0.178 nan 4.420 nan 0.000 0.268 125 P C -2.548 174.621 177.300 -0.219 0.000 1.208 125 P CA -0.772 62.053 63.100 -0.457 0.000 0.777 125 P CB -0.326 30.933 31.700 -0.735 0.000 0.875 126 P HA 0.019 nan 4.420 nan 0.000 0.260 126 P C 0.979 178.230 177.300 -0.080 0.000 1.207 126 P CA 0.306 63.351 63.100 -0.092 0.000 0.780 126 P CB 0.049 31.693 31.700 -0.093 0.000 0.789 127 K N 1.911 122.282 120.400 -0.048 0.000 2.362 127 K HA -0.017 4.300 4.320 -0.005 0.000 0.200 127 K C -0.022 176.587 176.600 0.016 0.000 1.046 127 K CA 1.068 57.342 56.287 -0.022 0.000 0.952 127 K CB 0.285 32.777 32.500 -0.014 0.000 0.753 127 K HN 0.353 nan 8.250 nan 0.000 0.466 128 T N -1.406 113.168 114.554 0.033 0.000 2.906 128 T HA 0.173 4.520 4.350 -0.005 0.000 0.295 128 T C -0.424 174.380 174.700 0.172 0.000 1.061 128 T CA -0.759 61.411 62.100 0.118 0.000 1.000 128 T CB 1.242 70.185 68.868 0.126 0.000 1.103 128 T HN 0.257 nan 8.240 nan 0.000 0.486 129 W N 1.414 122.839 121.300 0.208 0.000 2.444 129 W HA -0.024 4.642 4.660 0.011 0.000 0.308 129 W C 2.399 179.193 176.519 0.459 0.000 1.183 129 W CA 0.551 58.065 57.345 0.281 0.000 1.340 129 W CB 0.406 30.098 29.460 0.385 0.000 1.138 129 W HN 0.771 nan 8.180 nan 0.000 0.510 130 E N 1.104 121.819 120.200 0.858 0.000 2.516 130 E HA -0.217 4.130 4.350 -0.005 0.000 0.199 130 E C 1.104 177.932 176.600 0.380 0.000 1.069 130 E CA 1.378 58.164 56.400 0.644 0.000 0.876 130 E CB -0.735 29.071 29.700 0.177 0.000 0.843 130 E HN 0.650 nan 8.360 nan 0.000 0.530 131 E N 0.721 121.108 120.200 0.311 0.000 2.474 131 E HA 0.023 4.370 4.350 -0.005 0.000 0.195 131 E C 1.510 178.228 176.600 0.196 0.000 1.039 131 E CA -0.194 56.321 56.400 0.191 0.000 0.881 131 E CB 0.036 29.807 29.700 0.118 0.000 0.970 131 E HN 0.047 nan 8.360 nan 0.000 0.486 132 I N 1.529 122.261 120.570 0.271 0.000 2.439 132 I HA -0.044 4.122 4.170 -0.005 0.000 0.251 132 I C -0.654 175.649 176.117 0.310 0.000 1.139 132 I CA 0.090 61.529 61.300 0.232 0.000 1.438 132 I CB -1.853 36.282 38.000 0.223 0.000 1.085 132 I HN 0.132 nan 8.210 nan 0.000 0.427 133 P HA -0.047 nan 4.420 nan 0.000 0.219 133 P C 1.386 178.906 177.300 0.367 0.000 1.150 133 P CA 1.353 64.716 63.100 0.439 0.000 0.814 133 P CB 0.142 31.958 31.700 0.194 0.000 0.787 134 A N -1.729 121.219 122.820 0.214 0.000 2.251 134 A HA 0.083 4.400 4.320 -0.005 0.000 0.209 134 A C 1.814 179.459 177.584 0.100 0.000 1.187 134 A CA 0.475 52.594 52.037 0.135 0.000 0.823 134 A CB -1.022 18.036 19.000 0.097 0.000 0.846 134 A HN 0.160 nan 8.150 nan 0.000 0.486 135 L N -1.326 119.965 121.223 0.113 0.000 2.470 135 L HA 0.208 4.545 4.340 -0.005 0.000 0.219 135 L C 1.472 178.370 176.870 0.046 0.000 1.071 135 L CA 1.376 56.255 54.840 0.065 0.000 0.850 135 L CB 0.199 42.292 42.059 0.057 0.000 1.040 135 L HN 0.386 nan 8.230 nan 0.000 0.475 136 D N -0.419 120.021 120.400 0.067 0.000 2.355 136 D HA -0.153 4.484 4.640 -0.005 0.000 0.218 136 D C 1.739 177.988 176.300 -0.086 0.000 1.004 136 D CA 0.247 54.225 54.000 -0.037 0.000 0.880 136 D CB 0.436 41.166 40.800 -0.117 0.000 0.911 136 D HN 0.399 nan 8.370 nan 0.000 0.528 137 K N 1.250 121.647 120.400 -0.005 0.000 1.974 137 K HA -0.153 4.164 4.320 -0.005 0.000 0.211 137 K C 1.917 178.510 176.600 -0.011 0.000 1.039 137 K CA 1.325 57.612 56.287 -0.001 0.000 0.947 137 K CB -0.210 32.320 32.500 0.049 0.000 0.735 137 K HN 0.064 nan 8.250 nan 0.000 0.441 138 E N 0.648 120.850 120.200 0.003 0.000 2.510 138 E HA -0.172 4.175 4.350 -0.005 0.000 0.202 138 E C 1.775 178.368 176.600 -0.013 0.000 1.072 138 E CA 0.541 56.940 56.400 -0.003 0.000 0.883 138 E CB -0.004 29.698 29.700 0.003 0.000 0.818 138 E HN 0.224 nan 8.360 nan 0.000 0.548 139 L N 0.852 122.062 121.223 -0.020 0.000 2.269 139 L HA 0.073 4.410 4.340 -0.005 0.000 0.200 139 L C 1.911 178.757 176.870 -0.039 0.000 1.069 139 L CA 1.082 55.905 54.840 -0.028 0.000 0.804 139 L CB 0.017 42.060 42.059 -0.026 0.000 0.987 139 L HN -0.164 nan 8.230 nan 0.000 0.468 140 K N 0.454 120.820 120.400 -0.056 0.000 2.281 140 K HA -0.005 4.312 4.320 -0.005 0.000 0.203 140 K C 1.528 178.104 176.600 -0.040 0.000 1.046 140 K CA 1.023 57.273 56.287 -0.060 0.000 0.938 140 K CB -0.659 31.790 32.500 -0.086 0.000 0.737 140 K HN 0.358 nan 8.250 nan 0.000 0.458 141 A N 1.360 124.161 122.820 -0.031 0.000 2.176 141 A HA -0.058 4.259 4.320 -0.005 0.000 0.214 141 A C 0.922 178.494 177.584 -0.021 0.000 1.327 141 A CA 0.784 52.808 52.037 -0.021 0.000 1.015 141 A CB -0.255 18.736 19.000 -0.015 0.000 0.818 141 A HN 0.293 nan 8.150 nan 0.000 0.500 142 K N -2.262 118.123 120.400 -0.025 0.000 2.613 142 K HA 0.257 4.574 4.320 -0.005 0.000 0.209 142 K C 0.578 177.162 176.600 -0.027 0.000 1.556 142 K CA 0.320 56.592 56.287 -0.025 0.000 1.017 142 K CB 0.777 33.262 32.500 -0.026 0.000 1.291 142 K HN 0.767 nan 8.250 nan 0.000 0.629 143 G N 3.094 111.876 108.800 -0.030 0.000 2.270 143 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.224 143 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.224 143 G C -0.573 174.306 174.900 -0.035 0.000 1.079 143 G CA 0.356 45.438 45.100 -0.031 0.000 0.807 143 G HN 0.285 nan 8.290 nan 0.000 0.492 144 K N -1.285 119.091 120.400 -0.040 0.000 2.523 144 K HA 0.766 5.083 4.320 -0.005 0.000 0.257 144 K C 0.120 176.693 176.600 -0.045 0.000 0.932 144 K CA -0.345 55.917 56.287 -0.042 0.000 0.812 144 K CB 1.675 34.148 32.500 -0.045 0.000 1.326 144 K HN 0.633 nan 8.250 nan 0.000 0.433 145 S N 0.734 116.412 115.700 -0.037 0.000 2.707 145 S HA 0.545 5.012 4.470 -0.005 0.000 0.276 145 S C 0.975 175.572 174.600 -0.006 0.000 1.179 145 S CA -0.342 57.838 58.200 -0.034 0.000 0.992 145 S CB 1.479 64.668 63.200 -0.018 0.000 1.030 145 S HN 0.783 nan 8.310 nan 0.000 0.554 146 A N 0.011 122.841 122.820 0.016 0.000 2.021 146 A HA 0.409 4.726 4.320 -0.005 0.000 0.216 146 A C 0.736 178.370 177.584 0.083 0.000 1.163 146 A CA 0.738 52.804 52.037 0.048 0.000 0.676 146 A CB -0.797 18.247 19.000 0.073 0.000 0.818 146 A HN 1.220 nan 8.150 nan 0.000 0.453 147 L N -5.001 116.281 121.223 0.099 0.000 2.869 147 L HA 0.711 5.048 4.340 -0.005 0.000 0.265 147 L C -1.466 175.470 176.870 0.109 0.000 1.011 147 L CA -0.757 54.172 54.840 0.148 0.000 0.913 147 L CB 0.742 42.912 42.059 0.186 0.000 1.490 147 L HN 0.131 nan 8.230 nan 0.000 0.410 148 M N 2.776 122.455 119.600 0.131 0.000 2.356 148 M HA 0.521 4.998 4.480 -0.005 0.000 0.215 148 M C -1.477 174.851 176.300 0.047 0.000 0.978 148 M CA -0.083 55.218 55.300 0.003 0.000 0.972 148 M CB 1.872 34.474 32.600 0.003 0.000 2.529 148 M HN 0.631 nan 8.290 nan 0.000 0.447 149 F N -0.238 119.713 119.950 0.002 0.000 2.611 149 F HA 0.671 5.190 4.527 -0.014 0.000 0.324 149 F C -0.000 175.733 175.800 -0.112 0.000 1.061 149 F CA -1.224 56.730 58.000 -0.077 0.000 0.954 149 F CB 0.753 39.746 39.000 -0.012 0.000 1.301 149 F HN 0.392 nan 8.300 nan 0.000 0.482 150 N N 1.884 120.548 118.700 -0.059 0.000 2.414 150 N HA 0.026 4.763 4.740 -0.005 0.000 0.268 150 N C 0.207 175.828 175.510 0.186 0.000 1.286 150 N CA 0.350 53.357 53.050 -0.072 0.000 0.896 150 N CB 0.531 38.842 38.487 -0.293 0.000 1.093 150 N HN 0.839 nan 8.380 nan 0.000 0.480 151 L N 2.525 123.792 121.223 0.074 0.000 2.616 151 L HA 0.092 4.429 4.340 -0.005 0.000 0.229 151 L C 1.576 178.540 176.870 0.156 0.000 1.110 151 L CA 0.037 54.950 54.840 0.123 0.000 0.884 151 L CB 0.086 42.118 42.059 -0.045 0.000 1.115 151 L HN 0.399 nan 8.230 nan 0.000 0.481 152 Q N -0.027 119.860 119.800 0.145 0.000 2.432 152 Q HA 0.118 4.455 4.340 -0.005 0.000 0.205 152 Q C 0.105 176.209 176.000 0.174 0.000 0.945 152 Q CA 0.647 56.526 55.803 0.126 0.000 0.924 152 Q CB 0.347 29.141 28.738 0.093 0.000 1.016 152 Q HN 0.304 nan 8.270 nan 0.000 0.503 153 E N 1.364 121.741 120.200 0.294 0.000 2.155 153 E HA 0.171 4.518 4.350 -0.005 0.000 0.264 153 E C -1.830 175.009 176.600 0.399 0.000 0.886 153 E CA -2.061 54.536 56.400 0.328 0.000 0.752 153 E CB 1.972 31.934 29.700 0.436 0.000 1.133 153 E HN -0.104 nan 8.360 nan 0.000 0.414 154 P HA -0.200 nan 4.420 nan 0.000 0.223 154 P C 1.242 178.865 177.300 0.538 0.000 1.144 154 P CA 0.937 64.287 63.100 0.417 0.000 0.783 154 P CB 0.217 32.180 31.700 0.439 0.000 0.771 155 Y N 0.551 120.933 120.300 0.137 0.000 2.181 155 Y HA -0.182 4.363 4.550 -0.007 0.000 0.288 155 Y C 2.084 177.988 175.900 0.007 0.000 1.146 155 Y CA 1.667 59.735 58.100 -0.052 0.000 1.164 155 Y CB -1.028 37.104 38.460 -0.547 0.000 0.982 155 Y HN -0.230 nan 8.280 nan 0.000 0.515 156 F N -1.283 118.822 119.950 0.259 0.000 2.293 156 F HA -0.077 4.443 4.527 -0.012 0.000 0.297 156 F C 2.770 178.568 175.800 -0.003 0.000 1.089 156 F CA 1.557 59.609 58.000 0.087 0.000 1.377 156 F CB -1.076 38.085 39.000 0.269 0.000 1.051 156 F HN 0.070 nan 8.300 nan 0.000 0.511 157 T N -0.498 114.283 114.554 0.378 0.000 3.043 157 T HA -0.180 4.167 4.350 -0.005 0.000 0.263 157 T C 1.863 176.652 174.700 0.149 0.000 1.094 157 T CA 0.604 62.868 62.100 0.274 0.000 1.127 157 T CB -0.521 68.551 68.868 0.340 0.000 0.905 157 T HN 0.536 nan 8.240 nan 0.000 0.490 158 W N 2.278 123.624 121.300 0.078 0.000 2.374 158 W HA 0.004 4.650 4.660 -0.024 0.000 0.288 158 W C -1.730 174.754 176.519 -0.058 0.000 1.218 158 W CA 0.656 58.026 57.345 0.042 0.000 1.245 158 W CB -1.145 28.438 29.460 0.205 0.000 1.126 158 W HN 0.345 nan 8.180 nan 0.000 0.545 159 P HA -0.213 nan 4.420 nan 0.000 0.218 159 P C 2.051 179.208 177.300 -0.237 0.000 1.146 159 P CA 1.709 64.739 63.100 -0.116 0.000 0.813 159 P CB -0.377 31.313 31.700 -0.016 0.000 0.778 160 L N -1.137 119.898 121.223 -0.312 0.000 2.034 160 L HA -0.051 4.286 4.340 -0.005 0.000 0.203 160 L C 2.184 178.685 176.870 -0.616 0.000 1.074 160 L CA 1.257 55.775 54.840 -0.537 0.000 0.748 160 L CB -0.609 40.987 42.059 -0.772 0.000 0.905 160 L HN -0.162 nan 8.230 nan 0.000 0.439 161 I N 0.453 120.658 120.570 -0.608 0.000 2.381 161 I HA -0.326 3.841 4.170 -0.005 0.000 0.255 161 I C 2.337 178.012 176.117 -0.737 0.000 1.140 161 I CA 1.319 62.245 61.300 -0.624 0.000 1.404 161 I CB -0.414 37.262 38.000 -0.541 0.000 1.075 161 I HN 0.340 nan 8.210 nan 0.000 0.433 162 A N 0.009 122.262 122.820 -0.946 0.000 2.220 162 A HA 0.353 4.670 4.320 -0.005 0.000 0.211 162 A C 2.435 179.833 177.584 -0.310 0.000 1.176 162 A CA 0.749 52.336 52.037 -0.749 0.000 0.834 162 A CB -0.289 18.116 19.000 -0.991 0.000 0.868 162 A HN 0.341 nan 8.150 nan 0.000 0.488 163 A N 0.609 123.294 122.820 -0.225 0.000 1.859 163 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 163 A C 1.540 179.164 177.584 0.068 0.000 1.198 163 A CA 2.045 54.080 52.037 -0.004 0.000 0.629 163 A CB -0.575 18.515 19.000 0.151 0.000 0.830 163 A HN 0.418 nan 8.150 nan 0.000 0.446 164 D N -2.148 118.330 120.400 0.130 0.000 2.690 164 D HA 0.386 5.023 4.640 -0.005 0.000 0.236 164 D C 0.876 177.206 176.300 0.051 0.000 1.218 164 D CA 1.011 55.076 54.000 0.109 0.000 0.829 164 D CB -0.419 40.496 40.800 0.192 0.000 1.009 164 D HN 0.565 nan 8.370 nan 0.000 0.482 165 G N -0.966 107.852 108.800 0.030 0.000 2.284 165 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.201 165 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.201 165 G C 0.767 175.735 174.900 0.113 0.000 0.998 165 G CA -0.295 44.855 45.100 0.083 0.000 0.651 165 G HN 0.614 nan 8.290 nan 0.000 0.489 166 G N 0.494 109.252 108.800 -0.070 0.000 2.380 166 G HA2 0.623 4.580 3.960 -0.005 0.000 0.242 166 G HA3 0.623 4.580 3.960 -0.005 0.000 0.242 166 G C -0.290 174.594 174.900 -0.027 0.000 1.298 166 G CA 0.825 45.810 45.100 -0.192 0.000 0.878 166 G HN 1.758 nan 8.290 nan 0.000 0.542 167 Y N -1.078 119.301 120.300 0.132 0.000 2.565 167 Y HA 0.685 5.238 4.550 0.006 0.000 0.330 167 Y C 0.403 176.418 175.900 0.191 0.000 1.150 167 Y CA -0.861 57.408 58.100 0.281 0.000 1.055 167 Y CB 0.468 39.002 38.460 0.122 0.000 1.337 167 Y HN 0.735 nan 8.280 nan 0.000 0.457 168 A N 2.080 124.911 122.820 0.019 0.000 2.099 168 A HA 0.327 4.644 4.320 -0.005 0.000 0.206 168 A C -0.377 176.850 177.584 -0.594 0.000 1.464 168 A CA 0.791 52.328 52.037 -0.835 0.000 0.603 168 A CB -0.555 17.550 19.000 -1.492 0.000 1.056 168 A HN 0.579 nan 8.150 nan 0.000 0.492 169 F N 0.312 120.283 119.950 0.035 0.000 2.388 169 F HA 0.502 5.031 4.527 0.003 0.000 0.358 169 F C 0.262 176.313 175.800 0.419 0.000 1.122 169 F CA -0.928 57.199 58.000 0.211 0.000 1.056 169 F CB 1.104 40.164 39.000 0.101 0.000 1.155 169 F HN 0.201 nan 8.300 nan 0.000 0.461 170 K N 2.150 122.857 120.400 0.512 0.000 2.485 170 K HA -0.058 4.259 4.320 -0.005 0.000 0.277 170 K C -0.862 175.915 176.600 0.295 0.000 0.990 170 K CA 0.117 56.551 56.287 0.245 0.000 0.994 170 K CB 0.134 32.687 32.500 0.089 0.000 0.906 170 K HN 0.548 nan 8.250 nan 0.000 0.488 171 Y N 4.790 125.115 120.300 0.041 0.000 2.632 171 Y HA 0.134 4.680 4.550 -0.007 0.000 0.336 171 Y C -0.579 175.265 175.900 -0.094 0.000 1.237 171 Y CA -0.353 57.667 58.100 -0.133 0.000 1.595 171 Y CB -0.027 38.304 38.460 -0.215 0.000 1.508 171 Y HN 0.538 nan 8.280 nan 0.000 0.480 172 E N 4.193 124.245 120.200 -0.246 0.000 2.259 172 E HA 0.165 4.512 4.350 -0.005 0.000 0.281 172 E C 0.291 176.690 176.600 -0.335 0.000 1.027 172 E CA -0.041 56.234 56.400 -0.208 0.000 0.838 172 E CB 0.739 30.393 29.700 -0.077 0.000 1.066 172 E HN 0.761 nan 8.360 nan 0.000 0.401 173 N N 1.574 120.116 118.700 -0.262 0.000 1.217 173 N HA -0.238 4.499 4.740 -0.005 0.000 0.134 173 N C 0.919 176.198 175.510 -0.385 0.000 0.831 173 N CA 1.750 54.657 53.050 -0.239 0.000 0.924 173 N CB -1.257 37.127 38.487 -0.173 0.000 1.146 173 N HN 0.623 nan 8.380 nan 0.000 0.558 174 G N 0.025 108.637 108.800 -0.314 0.000 3.141 174 G HA2 0.356 4.313 3.960 -0.005 0.000 0.218 174 G HA3 0.356 4.313 3.960 -0.005 0.000 0.218 174 G C 0.021 174.672 174.900 -0.415 0.000 1.170 174 G CA 1.263 46.184 45.100 -0.299 0.000 0.769 174 G HN 0.734 nan 8.290 nan 0.000 0.546 175 K N -1.436 118.600 120.400 -0.606 0.000 2.305 175 K HA 0.577 4.894 4.320 -0.005 0.000 0.268 175 K C -1.526 174.783 176.600 -0.485 0.000 1.034 175 K CA -1.354 54.681 56.287 -0.420 0.000 0.879 175 K CB 0.631 33.072 32.500 -0.099 0.000 1.506 175 K HN -0.124 nan 8.250 nan 0.000 0.425 176 Y N 0.709 121.041 120.300 0.053 0.000 2.365 176 Y HA 0.254 4.801 4.550 -0.004 0.000 0.340 176 Y C -0.277 175.644 175.900 0.035 0.000 1.016 176 Y CA -0.140 58.039 58.100 0.132 0.000 1.196 176 Y CB 1.042 39.605 38.460 0.172 0.000 1.167 176 Y HN 0.544 nan 8.280 nan 0.000 0.509 177 D N 4.701 125.225 120.400 0.206 0.000 2.393 177 D HA 0.078 4.715 4.640 -0.005 0.000 0.232 177 D C 1.146 177.578 176.300 0.219 0.000 1.192 177 D CA -0.168 53.920 54.000 0.146 0.000 0.882 177 D CB 0.374 41.239 40.800 0.109 0.000 1.038 177 D HN 0.647 nan 8.370 nan 0.000 0.499 178 I N 0.651 121.285 120.570 0.107 0.000 2.700 178 I HA -0.140 4.027 4.170 -0.005 0.000 0.261 178 I C 1.326 177.576 176.117 0.222 0.000 1.219 178 I CA 0.722 62.089 61.300 0.112 0.000 1.463 178 I CB -0.011 37.962 38.000 -0.045 0.000 1.092 178 I HN -0.027 nan 8.210 nan 0.000 0.452 179 K N 0.769 121.270 120.400 0.167 0.000 2.305 179 K HA 0.069 4.386 4.320 -0.005 0.000 0.199 179 K C 0.276 176.978 176.600 0.170 0.000 1.047 179 K CA 0.522 56.896 56.287 0.145 0.000 0.976 179 K CB -0.365 32.195 32.500 0.099 0.000 0.765 179 K HN 0.369 nan 8.250 nan 0.000 0.474 180 D N 1.180 121.713 120.400 0.220 0.000 2.443 180 D HA 0.157 4.794 4.640 -0.005 0.000 0.221 180 D C -1.139 175.344 176.300 0.305 0.000 1.097 180 D CA -0.323 53.824 54.000 0.245 0.000 0.865 180 D CB 0.701 41.644 40.800 0.239 0.000 1.034 180 D HN -0.317 nan 8.370 nan 0.000 0.511 181 V N 2.351 122.367 119.914 0.171 0.000 2.555 181 V HA 0.688 4.805 4.120 -0.005 0.000 0.302 181 V C 1.016 176.961 176.094 -0.247 0.000 1.038 181 V CA -0.799 61.487 62.300 -0.023 0.000 0.887 181 V CB 2.063 33.867 31.823 -0.031 0.000 0.991 181 V HN 0.620 nan 8.190 nan 0.000 0.434 182 G N 2.004 110.340 108.800 -0.772 0.000 4.959 182 G HA2 0.379 4.336 3.960 -0.005 0.000 0.297 182 G HA3 0.379 4.336 3.960 -0.005 0.000 0.297 182 G C 0.377 174.943 174.900 -0.557 0.000 1.351 182 G CA 0.375 44.807 45.100 -1.113 0.000 1.016 182 G HN 0.846 nan 8.290 nan 0.000 0.592 183 V N -2.942 116.838 119.914 -0.223 0.000 3.621 183 V HA 0.326 4.443 4.120 -0.005 0.000 0.285 183 V C 0.617 176.690 176.094 -0.035 0.000 1.346 183 V CA 0.776 63.065 62.300 -0.017 0.000 1.104 183 V CB 0.812 32.707 31.823 0.121 0.000 0.913 183 V HN 0.163 nan 8.190 nan 0.000 0.432 184 D N 1.219 121.576 120.400 -0.071 0.000 2.563 184 D HA 0.173 4.810 4.640 -0.005 0.000 0.237 184 D C 0.472 176.751 176.300 -0.034 0.000 1.282 184 D CA -0.105 53.873 54.000 -0.037 0.000 0.816 184 D CB 0.109 40.899 40.800 -0.017 0.000 1.066 184 D HN 0.754 nan 8.370 nan 0.000 0.501 185 N N -0.613 118.055 118.700 -0.053 0.000 2.476 185 N HA 0.379 5.116 4.740 -0.005 0.000 0.287 185 N C 1.377 176.882 175.510 -0.010 0.000 1.262 185 N CA -0.073 52.966 53.050 -0.019 0.000 0.980 185 N CB 0.205 38.691 38.487 -0.002 0.000 1.163 185 N HN -0.148 nan 8.380 nan 0.000 0.592 186 A N -0.828 121.998 122.820 0.010 0.000 1.940 186 A HA -0.018 4.299 4.320 -0.005 0.000 0.219 186 A C 1.999 179.593 177.584 0.017 0.000 1.176 186 A CA 1.963 54.008 52.037 0.014 0.000 0.631 186 A CB -1.745 17.267 19.000 0.020 0.000 0.814 186 A HN 0.786 nan 8.150 nan 0.000 0.446 187 G N -0.622 108.188 108.800 0.016 0.000 2.414 187 G HA2 0.044 4.001 3.960 -0.005 0.000 0.215 187 G HA3 0.044 4.001 3.960 -0.005 0.000 0.215 187 G C 1.791 176.665 174.900 -0.043 0.000 1.188 187 G CA 1.349 46.459 45.100 0.018 0.000 0.783 187 G HN 0.841 nan 8.290 nan 0.000 0.537 188 A N 0.674 123.438 122.820 -0.093 0.000 1.986 188 A HA -0.095 4.222 4.320 -0.005 0.000 0.220 188 A C 2.285 179.803 177.584 -0.109 0.000 1.171 188 A CA 2.234 54.182 52.037 -0.148 0.000 0.640 188 A CB -0.324 18.606 19.000 -0.117 0.000 0.811 188 A HN 0.411 nan 8.150 nan 0.000 0.451 189 K N -0.702 119.664 120.400 -0.056 0.000 2.305 189 K HA 0.257 4.574 4.320 -0.005 0.000 0.199 189 K C 2.137 178.727 176.600 -0.017 0.000 1.047 189 K CA 0.717 56.983 56.287 -0.035 0.000 0.976 189 K CB -0.141 32.351 32.500 -0.014 0.000 0.765 189 K HN 0.411 nan 8.250 nan 0.000 0.474 190 A N 0.974 123.806 122.820 0.020 0.000 1.930 190 A HA -0.034 4.283 4.320 -0.005 0.000 0.217 190 A C 2.265 179.865 177.584 0.027 0.000 1.175 190 A CA 1.817 53.931 52.037 0.129 0.000 0.627 190 A CB -0.980 18.183 19.000 0.271 0.000 0.815 190 A HN 0.382 nan 8.150 nan 0.000 0.443 191 G N -0.323 108.340 108.800 -0.227 0.000 2.425 191 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.213 191 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.213 191 G C 1.428 176.111 174.900 -0.362 0.000 1.201 191 G CA 0.933 45.674 45.100 -0.597 0.000 0.799 191 G HN 0.433 nan 8.290 nan 0.000 0.534 192 L N 1.302 122.391 121.223 -0.224 0.000 2.129 192 L HA -0.044 4.293 4.340 -0.005 0.000 0.212 192 L C 2.836 179.660 176.870 -0.076 0.000 1.087 192 L CA 2.343 57.103 54.840 -0.134 0.000 0.757 192 L CB -0.863 41.148 42.059 -0.079 0.000 0.896 192 L HN 0.204 nan 8.230 nan 0.000 0.434 193 T N -0.836 113.691 114.554 -0.045 0.000 2.674 193 T HA -0.225 4.122 4.350 -0.005 0.000 0.265 193 T C 1.737 176.481 174.700 0.075 0.000 1.039 193 T CA 1.822 63.929 62.100 0.012 0.000 1.150 193 T CB -0.551 68.331 68.868 0.024 0.000 0.864 193 T HN 0.431 nan 8.240 nan 0.000 0.427 194 F N 0.978 120.837 119.950 -0.152 0.000 2.095 194 F HA -0.150 4.368 4.527 -0.014 0.000 0.298 194 F C 2.225 177.925 175.800 -0.167 0.000 1.104 194 F CA 0.553 58.460 58.000 -0.155 0.000 1.232 194 F CB -0.113 38.733 39.000 -0.257 0.000 0.987 194 F HN 0.073 nan 8.300 nan 0.000 0.475 195 L N 0.428 121.557 121.223 -0.157 0.000 2.012 195 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 195 L C 2.193 179.032 176.870 -0.051 0.000 1.073 195 L CA 1.608 56.328 54.840 -0.201 0.000 0.748 195 L CB -0.904 41.050 42.059 -0.175 0.000 0.891 195 L HN 0.120 nan 8.230 nan 0.000 0.431 196 V N -1.080 118.827 119.914 -0.012 0.000 3.380 196 V HA -0.122 3.995 4.120 -0.005 0.000 0.268 196 V C 1.530 177.647 176.094 0.038 0.000 1.168 196 V CA 1.511 63.817 62.300 0.010 0.000 1.156 196 V CB -0.453 31.373 31.823 0.005 0.000 0.785 196 V HN 0.527 nan 8.190 nan 0.000 0.487 197 D N -0.851 119.599 120.400 0.085 0.000 2.348 197 D HA 0.099 4.736 4.640 -0.005 0.000 0.211 197 D C 1.691 178.053 176.300 0.103 0.000 0.998 197 D CA 0.655 54.723 54.000 0.113 0.000 0.873 197 D CB 0.194 41.104 40.800 0.182 0.000 0.925 197 D HN 0.469 nan 8.370 nan 0.000 0.524 198 L N -0.377 120.895 121.223 0.082 0.000 2.556 198 L HA 0.246 4.583 4.340 -0.005 0.000 0.226 198 L C 1.699 178.606 176.870 0.063 0.000 1.089 198 L CA 0.182 55.038 54.840 0.026 0.000 0.864 198 L CB 0.422 42.490 42.059 0.014 0.000 1.067 198 L HN 0.026 nan 8.230 nan 0.000 0.477 199 I N -0.646 119.948 120.570 0.041 0.000 3.030 199 I HA -0.104 4.063 4.170 -0.005 0.000 0.270 199 I C 2.156 178.300 176.117 0.045 0.000 1.211 199 I CA 0.521 61.841 61.300 0.034 0.000 1.479 199 I CB 0.123 38.126 38.000 0.005 0.000 1.105 199 I HN 0.093 nan 8.210 nan 0.000 0.447 200 K N 1.218 121.646 120.400 0.047 0.000 2.128 200 K HA 0.033 4.350 4.320 -0.005 0.000 0.202 200 K C 1.333 177.973 176.600 0.067 0.000 1.050 200 K CA 0.881 57.195 56.287 0.046 0.000 0.966 200 K CB -0.141 32.381 32.500 0.036 0.000 0.759 200 K HN 0.051 nan 8.250 nan 0.000 0.454 201 N N 1.218 119.967 118.700 0.081 0.000 2.627 201 N HA -0.049 4.687 4.740 -0.005 0.000 0.196 201 N C -0.416 175.242 175.510 0.246 0.000 1.268 201 N CA 0.471 53.604 53.050 0.139 0.000 0.904 201 N CB 0.025 38.548 38.487 0.062 0.000 1.016 201 N HN 0.175 nan 8.380 nan 0.000 0.448 202 K N -2.357 118.139 120.400 0.161 0.000 3.572 202 K HA -0.306 4.011 4.320 -0.005 0.000 0.306 202 K C 0.444 177.134 176.600 0.149 0.000 1.286 202 K CA 1.203 57.564 56.287 0.124 0.000 1.010 202 K CB -1.342 31.209 32.500 0.085 0.000 1.268 202 K HN 0.339 nan 8.250 nan 0.000 0.438 203 H N 0.152 119.247 119.070 0.041 0.000 2.431 203 H HA -0.080 4.474 4.556 -0.003 0.000 0.297 203 H C 1.028 176.367 175.328 0.018 0.000 1.115 203 H CA 1.979 58.053 56.048 0.044 0.000 1.277 203 H CB -0.052 29.758 29.762 0.080 0.000 1.372 203 H HN 0.550 nan 8.280 nan 0.000 0.516 204 M N -0.956 118.713 119.600 0.115 0.000 2.307 204 M HA 0.239 4.716 4.480 -0.005 0.000 0.279 204 M C -1.211 175.084 176.300 -0.010 0.000 1.080 204 M CA -1.015 54.297 55.300 0.020 0.000 0.964 204 M CB 1.933 34.518 32.600 -0.024 0.000 1.825 204 M HN -0.095 nan 8.290 nan 0.000 0.489 205 N N 2.783 121.468 118.700 -0.024 0.000 2.374 205 N HA 0.378 5.115 4.740 -0.005 0.000 0.241 205 N C 0.228 175.709 175.510 -0.048 0.000 1.262 205 N CA 0.951 53.986 53.050 -0.026 0.000 0.880 205 N CB 1.312 39.785 38.487 -0.025 0.000 1.105 205 N HN 0.839 nan 8.380 nan 0.000 0.438 206 A N 1.573 124.373 122.820 -0.033 0.000 2.640 206 A HA 0.215 4.531 4.320 -0.005 0.000 0.282 206 A C -0.033 177.534 177.584 -0.028 0.000 1.357 206 A CA -0.315 51.700 52.037 -0.036 0.000 0.946 206 A CB -0.190 18.799 19.000 -0.019 0.000 1.065 206 A HN 0.729 nan 8.150 nan 0.000 0.541 207 D N -1.240 119.140 120.400 -0.033 0.000 2.502 207 D HA 0.078 4.715 4.640 -0.005 0.000 0.232 207 D C 0.168 176.453 176.300 -0.025 0.000 1.137 207 D CA 0.447 54.435 54.000 -0.020 0.000 0.827 207 D CB 0.186 40.978 40.800 -0.013 0.000 1.141 207 D HN 0.188 nan 8.370 nan 0.000 0.517 208 T N 2.434 116.956 114.554 -0.052 0.000 2.830 208 T HA -0.030 4.317 4.350 -0.005 0.000 0.282 208 T C 0.167 174.844 174.700 -0.038 0.000 1.024 208 T CA 0.653 62.714 62.100 -0.065 0.000 1.144 208 T CB 0.611 69.401 68.868 -0.129 0.000 1.035 208 T HN -0.030 nan 8.240 nan 0.000 0.507 209 D N 0.267 120.656 120.400 -0.018 0.000 2.564 209 D HA 0.223 4.860 4.640 -0.005 0.000 0.273 209 D C 0.824 177.139 176.300 0.025 0.000 1.192 209 D CA -0.718 53.297 54.000 0.026 0.000 1.080 209 D CB 0.295 41.121 40.800 0.043 0.000 1.160 209 D HN 0.549 nan 8.370 nan 0.000 0.607 210 Y N 0.518 120.787 120.300 -0.050 0.000 2.286 210 Y HA -0.083 4.463 4.550 -0.007 0.000 0.293 210 Y C 1.997 177.881 175.900 -0.028 0.000 1.124 210 Y CA 1.563 59.617 58.100 -0.075 0.000 1.178 210 Y CB -0.093 38.367 38.460 -0.000 0.000 1.010 210 Y HN 0.160 nan 8.280 nan 0.000 0.536 211 S N 0.660 116.315 115.700 -0.075 0.000 2.329 211 S HA -0.096 4.371 4.470 -0.005 0.000 0.215 211 S C 1.882 176.413 174.600 -0.115 0.000 1.031 211 S CA 1.282 59.401 58.200 -0.134 0.000 0.985 211 S CB -0.432 62.761 63.200 -0.011 0.000 0.917 211 S HN 0.392 nan 8.310 nan 0.000 0.441 212 I N 2.267 122.803 120.570 -0.056 0.000 2.381 212 I HA -0.198 3.969 4.170 -0.005 0.000 0.255 212 I C 2.293 178.374 176.117 -0.058 0.000 1.140 212 I CA 1.225 62.497 61.300 -0.046 0.000 1.404 212 I CB -1.800 36.182 38.000 -0.031 0.000 1.075 212 I HN 0.246 nan 8.210 nan 0.000 0.433 213 A N -0.027 122.740 122.820 -0.088 0.000 2.044 213 A HA -0.080 4.237 4.320 -0.005 0.000 0.213 213 A C 2.359 179.891 177.584 -0.087 0.000 1.169 213 A CA 0.680 52.671 52.037 -0.076 0.000 0.724 213 A CB -0.234 18.716 19.000 -0.083 0.000 0.840 213 A HN 0.449 nan 8.150 nan 0.000 0.463 214 E N 0.149 120.233 120.200 -0.193 0.000 2.086 214 E HA 0.017 4.364 4.350 -0.005 0.000 0.190 214 E C 2.036 178.596 176.600 -0.067 0.000 0.975 214 E CA 0.795 57.074 56.400 -0.202 0.000 0.813 214 E CB -0.184 29.274 29.700 -0.403 0.000 0.768 214 E HN 0.462 nan 8.360 nan 0.000 0.457 215 A N 1.163 123.942 122.820 -0.069 0.000 1.972 215 A HA -0.040 4.276 4.320 -0.005 0.000 0.219 215 A C 2.289 179.874 177.584 0.002 0.000 1.169 215 A CA 1.497 53.517 52.037 -0.028 0.000 0.635 215 A CB -0.594 18.386 19.000 -0.033 0.000 0.810 215 A HN 0.377 nan 8.150 nan 0.000 0.446 216 A N -2.616 120.211 122.820 0.012 0.000 2.209 216 A HA 0.235 4.552 4.320 -0.005 0.000 0.212 216 A C 1.626 179.251 177.584 0.069 0.000 1.158 216 A CA 1.213 53.265 52.037 0.025 0.000 0.742 216 A CB -0.461 18.551 19.000 0.019 0.000 0.790 216 A HN 0.632 nan 8.150 nan 0.000 0.472 217 F N -0.466 119.451 119.950 -0.055 0.000 2.577 217 F HA 0.193 4.717 4.527 -0.006 0.000 0.276 217 F C 1.545 177.315 175.800 -0.051 0.000 1.032 217 F CA 0.469 58.443 58.000 -0.044 0.000 1.297 217 F CB -0.051 38.918 39.000 -0.052 0.000 1.061 217 F HN 0.197 nan 8.300 nan 0.000 0.680 218 N N 0.430 119.245 118.700 0.191 0.000 2.519 218 N HA -0.104 4.633 4.740 -0.005 0.000 0.186 218 N C 0.361 175.878 175.510 0.011 0.000 1.062 218 N CA 0.618 53.725 53.050 0.095 0.000 0.910 218 N CB -0.068 38.444 38.487 0.041 0.000 0.958 218 N HN 0.272 nan 8.380 nan 0.000 0.445 219 K N -0.064 120.323 120.400 -0.022 0.000 2.618 219 K HA 0.170 4.486 4.320 -0.005 0.000 0.207 219 K C 0.625 177.174 176.600 -0.085 0.000 1.058 219 K CA -0.180 56.081 56.287 -0.044 0.000 1.086 219 K CB 1.026 33.508 32.500 -0.030 0.000 0.827 219 K HN 0.040 nan 8.250 nan 0.000 0.481 220 G N 1.924 110.632 108.800 -0.154 0.000 2.280 220 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.282 220 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.282 220 G C 0.782 175.585 174.900 -0.163 0.000 1.000 220 G CA 1.246 46.224 45.100 -0.204 0.000 0.751 220 G HN 0.466 nan 8.290 nan 0.000 0.515 221 E N -0.677 119.445 120.200 -0.129 0.000 2.031 221 E HA 0.074 4.421 4.350 -0.005 0.000 0.193 221 E C 1.562 178.111 176.600 -0.085 0.000 0.994 221 E CA 1.628 57.979 56.400 -0.082 0.000 0.800 221 E CB 0.068 29.741 29.700 -0.046 0.000 0.752 221 E HN 0.445 nan 8.360 nan 0.000 0.447 222 T N -2.102 112.392 114.554 -0.101 0.000 2.887 222 T HA 0.560 4.906 4.350 -0.005 0.000 0.288 222 T C 0.401 175.019 174.700 -0.136 0.000 1.021 222 T CA -0.186 61.878 62.100 -0.059 0.000 1.000 222 T CB 1.536 70.427 68.868 0.039 0.000 1.034 222 T HN 0.081 nan 8.240 nan 0.000 0.467 223 A N 4.155 126.943 122.820 -0.053 0.000 2.168 223 A HA 0.364 4.681 4.320 -0.005 0.000 0.215 223 A C 0.842 178.519 177.584 0.155 0.000 1.152 223 A CA 0.839 52.859 52.037 -0.028 0.000 0.716 223 A CB -0.392 18.615 19.000 0.012 0.000 0.794 223 A HN 0.773 nan 8.150 nan 0.000 0.465 224 M N -3.378 116.385 119.600 0.271 0.000 2.843 224 M HA 0.542 5.019 4.480 -0.005 0.000 0.273 224 M C -0.598 175.979 176.300 0.461 0.000 1.286 224 M CA -0.385 55.182 55.300 0.445 0.000 0.807 224 M CB 2.324 35.056 32.600 0.220 0.000 1.684 224 M HN 0.039 nan 8.290 nan 0.000 0.458 225 T N 0.271 114.972 114.554 0.245 0.000 2.800 225 T HA 0.554 4.900 4.350 -0.005 0.000 0.327 225 T C -2.325 172.404 174.700 0.047 0.000 1.838 225 T CA -0.647 61.540 62.100 0.145 0.000 1.024 225 T CB 1.133 69.992 68.868 -0.015 0.000 1.755 225 T HN 0.584 nan 8.240 nan 0.000 0.507 226 I N 3.705 124.332 120.570 0.096 0.000 2.439 226 I HA 0.550 4.717 4.170 -0.005 0.000 0.285 226 I C -0.195 176.009 176.117 0.145 0.000 1.021 226 I CA -0.743 60.579 61.300 0.036 0.000 1.091 226 I CB 1.667 39.574 38.000 -0.155 0.000 1.242 226 I HN 0.526 nan 8.210 nan 0.000 0.439 227 N N 3.131 121.893 118.700 0.104 0.000 3.277 227 N HA 0.587 5.324 4.740 -0.005 0.000 0.278 227 N C -0.923 174.492 175.510 -0.159 0.000 1.544 227 N CA -0.312 52.829 53.050 0.151 0.000 0.869 227 N CB 2.465 40.948 38.487 -0.007 0.000 1.584 227 N HN 0.630 nan 8.380 nan 0.000 0.564 228 G N -0.137 108.202 108.800 -0.768 0.000 3.016 228 G HA2 0.491 4.448 3.960 -0.005 0.000 0.270 228 G HA3 0.491 4.448 3.960 -0.005 0.000 0.270 228 G C -1.997 171.866 174.900 -1.727 0.000 1.352 228 G CA -1.024 43.260 45.100 -1.361 0.000 1.060 228 G HN 0.321 nan 8.290 nan 0.000 0.538 229 P HA -0.137 nan 4.420 nan 0.000 0.217 229 P C 1.390 178.048 177.300 -1.069 0.000 1.151 229 P CA 1.945 63.935 63.100 -1.849 0.000 0.849 229 P CB -0.026 31.056 31.700 -1.030 0.000 0.787 230 W N -0.660 120.388 121.300 -0.421 0.000 2.468 230 W HA 0.111 4.766 4.660 -0.009 0.000 0.262 230 W C 1.817 178.276 176.519 -0.100 0.000 1.241 230 W CA 0.867 58.089 57.345 -0.206 0.000 1.232 230 W CB -1.652 27.718 29.460 -0.149 0.000 1.124 230 W HN -0.140 nan 8.180 nan 0.000 0.597 231 A N -0.169 122.323 122.820 -0.546 0.000 2.081 231 A HA 0.067 4.384 4.320 -0.005 0.000 0.214 231 A C 1.558 179.087 177.584 -0.093 0.000 1.158 231 A CA 0.621 52.536 52.037 -0.202 0.000 0.724 231 A CB -1.167 17.682 19.000 -0.251 0.000 0.826 231 A HN 0.359 nan 8.150 nan 0.000 0.463 232 W N 0.576 121.711 121.300 -0.274 0.000 2.313 232 W HA -0.181 4.476 4.660 -0.006 0.000 0.293 232 W C 2.690 179.099 176.519 -0.183 0.000 1.216 232 W CA 0.906 58.082 57.345 -0.281 0.000 1.223 232 W CB -1.461 27.935 29.460 -0.106 0.000 1.138 232 W HN 0.427 nan 8.180 nan 0.000 0.535 233 S N 0.097 115.878 115.700 0.135 0.000 2.400 233 S HA -0.183 4.284 4.470 -0.005 0.000 0.232 233 S C 1.514 176.135 174.600 0.035 0.000 1.025 233 S CA 1.758 60.010 58.200 0.088 0.000 0.993 233 S CB -0.413 62.829 63.200 0.070 0.000 0.808 233 S HN 0.438 nan 8.310 nan 0.000 0.478 234 N N -0.019 118.682 118.700 0.002 0.000 2.415 234 N HA 0.204 4.941 4.740 -0.005 0.000 0.176 234 N C 1.445 176.930 175.510 -0.040 0.000 1.042 234 N CA 0.772 53.814 53.050 -0.014 0.000 0.902 234 N CB 0.025 38.502 38.487 -0.017 0.000 0.986 234 N HN 0.414 nan 8.380 nan 0.000 0.447 235 I N 0.772 121.269 120.570 -0.120 0.000 2.761 235 I HA -0.121 4.046 4.170 -0.005 0.000 0.261 235 I C 1.324 177.404 176.117 -0.062 0.000 1.198 235 I CA 0.869 62.059 61.300 -0.182 0.000 1.482 235 I CB -0.058 37.576 38.000 -0.610 0.000 1.100 235 I HN 0.072 nan 8.210 nan 0.000 0.445 236 D N 0.471 120.872 120.400 0.001 0.000 2.197 236 D HA -0.062 4.575 4.640 -0.005 0.000 0.212 236 D C 2.144 178.485 176.300 0.068 0.000 0.963 236 D CA 1.213 55.282 54.000 0.115 0.000 0.864 236 D CB -0.012 40.872 40.800 0.141 0.000 1.009 236 D HN 0.178 nan 8.370 nan 0.000 0.479 237 T N 0.554 115.133 114.554 0.042 0.000 2.580 237 T HA -0.160 4.187 4.350 -0.005 0.000 0.265 237 T C 1.432 176.149 174.700 0.028 0.000 1.063 237 T CA 1.220 63.338 62.100 0.030 0.000 1.170 237 T CB -0.305 68.575 68.868 0.019 0.000 0.863 237 T HN -0.051 nan 8.240 nan 0.000 0.418 238 S N 2.876 118.590 115.700 0.024 0.000 3.940 238 S HA 0.173 4.640 4.470 -0.005 0.000 0.210 238 S C 0.106 174.728 174.600 0.037 0.000 1.419 238 S CA -0.815 57.398 58.200 0.022 0.000 0.912 238 S CB -0.728 62.480 63.200 0.014 0.000 1.489 238 S HN 0.420 nan 8.310 nan 0.000 0.469 239 K N 1.230 121.659 120.400 0.049 0.000 2.510 239 K HA -0.033 4.284 4.320 -0.005 0.000 0.272 239 K C -0.215 176.426 176.600 0.068 0.000 1.025 239 K CA 0.220 56.551 56.287 0.075 0.000 1.134 239 K CB 0.068 32.601 32.500 0.055 0.000 0.827 239 K HN 0.251 nan 8.250 nan 0.000 0.485 240 V N 1.559 121.546 119.914 0.121 0.000 3.172 240 V HA -0.025 4.092 4.120 -0.005 0.000 0.343 240 V C 0.171 176.330 176.094 0.107 0.000 1.429 240 V CA -0.600 61.745 62.300 0.076 0.000 1.149 240 V CB -0.580 31.274 31.823 0.052 0.000 1.106 240 V HN 1.040 nan 8.190 nan 0.000 0.526 241 N N 2.792 121.560 118.700 0.114 0.000 2.698 241 N HA -0.228 4.509 4.740 -0.005 0.000 0.258 241 N C -0.100 175.428 175.510 0.029 0.000 0.978 241 N CA 0.856 53.925 53.050 0.031 0.000 0.777 241 N CB -0.579 37.902 38.487 -0.009 0.000 0.907 241 N HN 0.840 nan 8.380 nan 0.000 0.543 242 Y N -1.190 119.092 120.300 -0.030 0.000 2.289 242 Y HA 0.701 5.248 4.550 -0.005 0.000 0.332 242 Y C 1.017 176.754 175.900 -0.272 0.000 1.324 242 Y CA -0.666 57.405 58.100 -0.047 0.000 1.478 242 Y CB 0.372 38.890 38.460 0.095 0.000 1.378 242 Y HN 0.114 nan 8.280 nan 0.000 0.558 243 G N -0.314 108.162 108.800 -0.540 0.000 2.746 243 G HA2 0.529 4.486 3.960 -0.005 0.000 0.297 243 G HA3 0.529 4.486 3.960 -0.005 0.000 0.297 243 G C -2.312 172.178 174.900 -0.684 0.000 1.426 243 G CA -0.913 43.692 45.100 -0.825 0.000 0.989 243 G HN 0.674 nan 8.290 nan 0.000 0.520 244 V N 1.241 120.904 119.914 -0.420 0.000 2.370 244 V HA 0.777 4.894 4.120 -0.005 0.000 0.283 244 V C 0.393 176.469 176.094 -0.030 0.000 1.023 244 V CA -0.323 61.873 62.300 -0.173 0.000 0.857 244 V CB 1.122 32.848 31.823 -0.161 0.000 0.985 244 V HN 0.909 nan 8.190 nan 0.000 0.443 245 T N 3.161 117.779 114.554 0.106 0.000 2.804 245 T HA 0.579 4.926 4.350 -0.005 0.000 0.290 245 T C -0.451 174.320 174.700 0.118 0.000 1.099 245 T CA -0.366 61.828 62.100 0.157 0.000 1.011 245 T CB 1.905 70.952 68.868 0.299 0.000 1.291 245 T HN 0.287 nan 8.240 nan 0.000 0.523 246 V N 2.566 122.533 119.914 0.089 0.000 2.901 246 V HA 0.180 4.297 4.120 -0.005 0.000 0.307 246 V C 0.578 176.701 176.094 0.049 0.000 1.084 246 V CA 0.078 62.417 62.300 0.065 0.000 1.184 246 V CB 0.239 32.092 31.823 0.050 0.000 0.941 246 V HN 0.621 nan 8.190 nan 0.000 0.493 247 L N 6.974 128.223 121.223 0.044 0.000 2.426 247 L HA 0.272 4.609 4.340 -0.005 0.000 0.271 247 L C -1.767 175.104 176.870 0.002 0.000 1.169 247 L CA -1.506 53.343 54.840 0.015 0.000 0.836 247 L CB 0.660 42.755 42.059 0.060 0.000 1.112 247 L HN 0.506 nan 8.230 nan 0.000 0.465 248 P HA -0.014 nan 4.420 nan 0.000 0.265 248 P C -0.375 177.035 177.300 0.183 0.000 1.187 248 P CA -0.243 62.782 63.100 -0.126 0.000 0.766 248 P CB 0.311 31.683 31.700 -0.546 0.000 0.820 249 T N 0.598 115.283 114.554 0.218 0.000 2.899 249 T HA 0.450 4.797 4.350 -0.005 0.000 0.295 249 T C -0.519 174.473 174.700 0.487 0.000 1.033 249 T CA -0.450 61.827 62.100 0.295 0.000 1.084 249 T CB 0.353 69.314 68.868 0.156 0.000 0.979 249 T HN 0.296 nan 8.240 nan 0.000 0.532 250 F N 2.179 122.284 119.950 0.260 0.000 2.507 250 F HA 0.497 5.027 4.527 0.006 0.000 0.325 250 F C 0.832 176.691 175.800 0.097 0.000 1.116 250 F CA -1.471 56.652 58.000 0.205 0.000 0.930 250 F CB 1.648 40.660 39.000 0.020 0.000 1.146 250 F HN 0.950 nan 8.300 nan 0.000 0.447 251 K N 3.931 123.775 120.400 -0.927 0.000 2.914 251 K HA -0.249 4.067 4.320 -0.005 0.000 0.253 251 K C 0.678 177.086 176.600 -0.320 0.000 0.986 251 K CA 1.288 57.110 56.287 -0.774 0.000 0.730 251 K CB -1.357 30.453 32.500 -1.150 0.000 1.228 251 K HN 1.579 nan 8.250 nan 0.000 0.483 252 G N -0.785 107.920 108.800 -0.158 0.000 3.405 252 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.246 252 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.246 252 G C -0.592 174.304 174.900 -0.006 0.000 1.852 252 G CA 0.019 45.080 45.100 -0.065 0.000 1.510 252 G HN 0.505 nan 8.290 nan 0.000 0.570 253 Q N 3.197 122.995 119.800 -0.004 0.000 2.469 253 Q HA 0.355 4.692 4.340 -0.005 0.000 0.279 253 Q C -2.254 173.794 176.000 0.081 0.000 1.097 253 Q CA -0.475 55.348 55.803 0.033 0.000 0.951 253 Q CB -0.203 28.552 28.738 0.027 0.000 1.297 253 Q HN 0.508 nan 8.270 nan 0.000 0.465 254 P HA -0.046 nan 4.420 nan 0.000 0.270 254 P C -0.402 176.973 177.300 0.126 0.000 1.223 254 P CA -0.135 63.027 63.100 0.104 0.000 0.785 254 P CB 0.647 32.389 31.700 0.071 0.000 0.923 255 S N 1.169 116.969 115.700 0.166 0.000 2.474 255 S HA 0.178 4.644 4.470 -0.005 0.000 0.276 255 S C 0.093 174.740 174.600 0.079 0.000 1.227 255 S CA -0.655 57.641 58.200 0.160 0.000 1.050 255 S CB -0.592 62.786 63.200 0.296 0.000 0.939 255 S HN 0.341 nan 8.310 nan 0.000 0.490 256 K N 5.992 126.400 120.400 0.014 0.000 2.334 256 K HA 0.523 4.839 4.320 -0.005 0.000 0.265 256 K C -2.814 173.802 176.600 0.026 0.000 1.039 256 K CA -1.943 54.355 56.287 0.018 0.000 0.920 256 K CB 1.154 33.657 32.500 0.004 0.000 1.160 256 K HN 0.316 nan 8.250 nan 0.000 0.451 257 P HA 0.092 nan 4.420 nan 0.000 0.281 257 P C -0.932 176.527 177.300 0.265 0.000 1.249 257 P CA -0.526 62.647 63.100 0.121 0.000 0.810 257 P CB 0.560 32.293 31.700 0.054 0.000 1.008 258 F N 1.879 121.985 119.950 0.260 0.000 2.434 258 F HA 0.088 4.610 4.527 -0.009 0.000 0.358 258 F C 0.433 176.408 175.800 0.291 0.000 1.136 258 F CA -0.766 57.417 58.000 0.306 0.000 1.157 258 F CB -0.138 39.078 39.000 0.361 0.000 1.167 258 F HN -0.020 nan 8.300 nan 0.000 0.539 259 V N 4.284 124.505 119.914 0.513 0.000 2.655 259 V HA 0.375 4.491 4.120 -0.005 0.000 0.300 259 V C 0.772 177.100 176.094 0.390 0.000 1.044 259 V CA -0.141 62.392 62.300 0.387 0.000 1.095 259 V CB 0.366 32.378 31.823 0.316 0.000 0.952 259 V HN 0.834 nan 8.190 nan 0.000 0.485 260 G N 3.036 112.031 108.800 0.325 0.000 2.542 260 G HA2 0.593 4.550 3.960 -0.005 0.000 0.311 260 G HA3 0.593 4.550 3.960 -0.005 0.000 0.311 260 G C -1.198 173.842 174.900 0.234 0.000 1.298 260 G CA -0.516 44.727 45.100 0.239 0.000 0.973 260 G HN 0.582 nan 8.290 nan 0.000 0.487 261 V N 3.334 123.482 119.914 0.390 0.000 2.293 261 V HA 0.223 4.340 4.120 -0.005 0.000 0.275 261 V C 0.237 176.361 176.094 0.050 0.000 1.021 261 V CA -0.776 61.618 62.300 0.156 0.000 0.815 261 V CB 0.909 32.723 31.823 -0.016 0.000 1.025 261 V HN 0.707 nan 8.190 nan 0.000 0.448 262 L N 5.604 126.811 121.223 -0.027 0.000 2.559 262 L HA 0.230 4.567 4.340 -0.005 0.000 0.274 262 L C 0.449 177.281 176.870 -0.063 0.000 1.205 262 L CA 1.378 56.188 54.840 -0.050 0.000 0.907 262 L CB 0.368 42.409 42.059 -0.029 0.000 1.153 262 L HN 0.754 nan 8.230 nan 0.000 0.490 263 S N 3.327 118.954 115.700 -0.121 0.000 2.599 263 S HA 0.891 5.358 4.470 -0.005 0.000 0.294 263 S C -0.700 173.663 174.600 -0.395 0.000 1.094 263 S CA -0.424 57.585 58.200 -0.317 0.000 0.931 263 S CB 1.822 64.650 63.200 -0.620 0.000 1.093 263 S HN 0.891 nan 8.310 nan 0.000 0.488 264 A N 1.023 123.545 122.820 -0.496 0.000 2.288 264 A HA 0.791 5.108 4.320 -0.005 0.000 0.320 264 A C 0.208 177.674 177.584 -0.197 0.000 1.217 264 A CA -0.593 51.024 52.037 -0.701 0.000 0.840 264 A CB 0.465 18.945 19.000 -0.866 0.000 1.179 264 A HN 0.938 nan 8.150 nan 0.000 0.504 265 G N 1.272 110.109 108.800 0.061 0.000 2.416 265 G HA2 0.576 4.533 3.960 -0.005 0.000 0.329 265 G HA3 0.576 4.533 3.960 -0.005 0.000 0.329 265 G C -0.602 174.339 174.900 0.068 0.000 1.173 265 G CA -0.610 44.660 45.100 0.283 0.000 0.929 265 G HN 0.689 nan 8.290 nan 0.000 0.475 266 I N 2.177 122.797 120.570 0.083 0.000 2.315 266 I HA 0.119 4.286 4.170 -0.005 0.000 0.291 266 I C 0.279 176.423 176.117 0.043 0.000 1.006 266 I CA -0.971 60.353 61.300 0.040 0.000 1.265 266 I CB 1.274 39.312 38.000 0.063 0.000 1.387 266 I HN 0.357 nan 8.210 nan 0.000 0.475 267 N N 4.417 123.124 118.700 0.013 0.000 2.407 267 N HA -0.003 4.734 4.740 -0.005 0.000 0.250 267 N C 0.836 176.374 175.510 0.047 0.000 1.236 267 N CA 0.454 53.552 53.050 0.079 0.000 0.879 267 N CB 1.447 39.959 38.487 0.041 0.000 1.088 267 N HN 0.789 nan 8.380 nan 0.000 0.450 268 A N 3.526 126.374 122.820 0.047 0.000 1.930 268 A HA 0.033 4.350 4.320 -0.005 0.000 0.217 268 A C 1.350 178.931 177.584 -0.006 0.000 1.175 268 A CA 1.602 53.650 52.037 0.018 0.000 0.627 268 A CB -0.438 18.566 19.000 0.007 0.000 0.815 268 A HN 0.725 nan 8.150 nan 0.000 0.443 269 A N -0.142 122.664 122.820 -0.024 0.000 2.988 269 A HA 0.502 4.819 4.320 -0.005 0.000 0.288 269 A C 0.595 178.157 177.584 -0.037 0.000 1.385 269 A CA 0.238 52.252 52.037 -0.037 0.000 1.001 269 A CB -0.686 18.277 19.000 -0.061 0.000 1.071 269 A HN 0.263 nan 8.150 nan 0.000 0.608 270 S N 0.609 116.294 115.700 -0.025 0.000 2.410 270 S HA 0.431 4.898 4.470 -0.005 0.000 0.304 270 S C -1.568 173.020 174.600 -0.021 0.000 1.095 270 S CA -1.447 56.735 58.200 -0.030 0.000 1.089 270 S CB 0.786 63.971 63.200 -0.026 0.000 0.968 270 S HN 0.266 nan 8.310 nan 0.000 0.480 271 P HA -0.053 nan 4.420 nan 0.000 0.218 271 P C -0.241 177.055 177.300 -0.005 0.000 1.148 271 P CA 1.001 64.092 63.100 -0.015 0.000 0.822 271 P CB 0.079 31.768 31.700 -0.018 0.000 0.784 272 N N -0.225 118.471 118.700 -0.007 0.000 3.194 272 N HA 0.108 4.845 4.740 -0.005 0.000 0.271 272 N C 0.370 175.885 175.510 0.008 0.000 1.308 272 N CA -0.076 52.977 53.050 0.006 0.000 1.042 272 N CB 0.608 39.098 38.487 0.005 0.000 1.310 272 N HN 0.197 nan 8.380 nan 0.000 0.502 273 K N 0.054 120.463 120.400 0.014 0.000 2.400 273 K HA 0.073 4.390 4.320 -0.005 0.000 0.194 273 K C 1.358 177.980 176.600 0.036 0.000 1.033 273 K CA 0.430 56.730 56.287 0.023 0.000 1.021 273 K CB 0.635 33.147 32.500 0.019 0.000 0.808 273 K HN 0.138 nan 8.250 nan 0.000 0.505 274 E N 0.574 120.798 120.200 0.040 0.000 2.251 274 E HA 0.080 4.427 4.350 -0.005 0.000 0.194 274 E C 1.732 178.374 176.600 0.070 0.000 0.964 274 E CA 0.394 56.824 56.400 0.050 0.000 0.868 274 E CB 0.333 30.060 29.700 0.046 0.000 0.828 274 E HN 0.210 nan 8.360 nan 0.000 0.481 275 L N 0.396 121.668 121.223 0.081 0.000 2.201 275 L HA -0.071 4.266 4.340 -0.005 0.000 0.212 275 L C 2.485 179.382 176.870 0.044 0.000 1.105 275 L CA 0.913 55.836 54.840 0.140 0.000 0.775 275 L CB -0.432 41.730 42.059 0.172 0.000 0.913 275 L HN 0.040 nan 8.230 nan 0.000 0.440 276 A N 0.368 123.197 122.820 0.014 0.000 1.877 276 A HA -0.259 4.058 4.320 -0.005 0.000 0.216 276 A C 2.412 180.013 177.584 0.029 0.000 1.186 276 A CA 1.967 54.002 52.037 -0.004 0.000 0.620 276 A CB -0.408 18.604 19.000 0.021 0.000 0.822 276 A HN 0.311 nan 8.150 nan 0.000 0.443 277 K N -0.566 119.861 120.400 0.045 0.000 2.002 277 K HA -0.190 4.127 4.320 -0.005 0.000 0.209 277 K C 2.000 178.569 176.600 -0.051 0.000 1.048 277 K CA 1.517 57.814 56.287 0.018 0.000 0.930 277 K CB -0.187 32.343 32.500 0.050 0.000 0.714 277 K HN 0.412 nan 8.250 nan 0.000 0.438 278 E N 0.177 120.393 120.200 0.028 0.000 2.065 278 E HA -0.242 4.105 4.350 -0.005 0.000 0.201 278 E C 1.848 178.471 176.600 0.038 0.000 1.016 278 E CA 1.540 58.001 56.400 0.100 0.000 0.818 278 E CB -0.390 29.468 29.700 0.264 0.000 0.749 278 E HN 0.359 nan 8.360 nan 0.000 0.453 279 F N 1.221 120.936 119.950 -0.393 0.000 2.051 279 F HA -0.186 4.338 4.527 -0.006 0.000 0.296 279 F C 2.367 178.028 175.800 -0.232 0.000 1.122 279 F CA 1.383 59.019 58.000 -0.607 0.000 1.201 279 F CB -0.391 38.019 39.000 -0.984 0.000 0.978 279 F HN -0.082 nan 8.300 nan 0.000 0.472 280 L N 0.048 121.167 121.223 -0.172 0.000 2.046 280 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 280 L C 2.502 179.107 176.870 -0.441 0.000 1.077 280 L CA 2.035 56.677 54.840 -0.330 0.000 0.747 280 L CB -0.721 41.117 42.059 -0.369 0.000 0.896 280 L HN 0.330 nan 8.230 nan 0.000 0.432 281 E N -0.201 119.719 120.200 -0.467 0.000 2.122 281 E HA -0.127 4.220 4.350 -0.005 0.000 0.190 281 E C 1.618 178.197 176.600 -0.034 0.000 0.977 281 E CA 0.811 56.944 56.400 -0.445 0.000 0.820 281 E CB 0.313 29.595 29.700 -0.698 0.000 0.770 281 E HN 0.450 nan 8.360 nan 0.000 0.462 282 N N -1.175 117.532 118.700 0.011 0.000 2.322 282 N HA 0.003 4.740 4.740 -0.005 0.000 0.181 282 N C 0.522 176.055 175.510 0.038 0.000 1.088 282 N CA 0.471 53.587 53.050 0.109 0.000 0.885 282 N CB 0.436 39.060 38.487 0.228 0.000 1.013 282 N HN 0.221 nan 8.380 nan 0.000 0.472 283 Y N -0.046 120.128 120.300 -0.211 0.000 2.664 283 Y HA 0.232 4.779 4.550 -0.005 0.000 0.278 283 Y C 1.830 177.509 175.900 -0.368 0.000 1.130 283 Y CA -0.221 57.724 58.100 -0.258 0.000 1.260 283 Y CB -0.155 38.138 38.460 -0.277 0.000 1.369 283 Y HN -0.125 nan 8.280 nan 0.000 0.499 284 L N -0.073 120.895 121.223 -0.425 0.000 2.084 284 L HA 0.157 4.494 4.340 -0.005 0.000 0.202 284 L C 0.721 177.492 176.870 -0.165 0.000 1.074 284 L CA 1.609 56.246 54.840 -0.338 0.000 0.757 284 L CB -0.505 41.310 42.059 -0.406 0.000 0.918 284 L HN 0.059 nan 8.230 nan 0.000 0.444 285 L N 1.870 123.014 121.223 -0.131 0.000 2.533 285 L HA 0.196 4.533 4.340 -0.005 0.000 0.239 285 L C -0.346 176.488 176.870 -0.062 0.000 1.376 285 L CA -0.035 54.758 54.840 -0.079 0.000 1.240 285 L CB -1.376 40.691 42.059 0.013 0.000 1.487 285 L HN 0.425 nan 8.230 nan 0.000 0.419 286 T N -5.970 108.544 114.554 -0.067 0.000 2.868 286 T HA 0.251 4.598 4.350 -0.005 0.000 0.306 286 T C 0.509 175.224 174.700 0.025 0.000 1.224 286 T CA -0.909 61.171 62.100 -0.034 0.000 1.012 286 T CB 2.002 70.838 68.868 -0.054 0.000 1.221 286 T HN -0.009 nan 8.240 nan 0.000 0.499 287 D N 0.816 121.266 120.400 0.083 0.000 2.116 287 D HA -0.128 4.509 4.640 -0.005 0.000 0.193 287 D C 1.711 178.124 176.300 0.188 0.000 0.998 287 D CA 1.634 55.767 54.000 0.223 0.000 0.836 287 D CB 0.080 40.938 40.800 0.097 0.000 0.951 287 D HN 0.769 nan 8.370 nan 0.000 0.449 288 E N 0.075 120.318 120.200 0.072 0.000 2.031 288 E HA -0.094 4.253 4.350 -0.005 0.000 0.193 288 E C 2.241 178.872 176.600 0.052 0.000 0.994 288 E CA 0.990 57.421 56.400 0.051 0.000 0.800 288 E CB -0.273 29.430 29.700 0.006 0.000 0.752 288 E HN 0.286 nan 8.360 nan 0.000 0.447 289 G N 1.236 110.042 108.800 0.010 0.000 2.446 289 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 289 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 289 G C 1.549 176.438 174.900 -0.017 0.000 1.168 289 G CA 0.520 45.611 45.100 -0.016 0.000 0.771 289 G HN 0.107 nan 8.290 nan 0.000 0.551 290 L N 0.075 121.274 121.223 -0.040 0.000 2.291 290 L HA 0.034 4.371 4.340 -0.005 0.000 0.214 290 L C 2.681 179.543 176.870 -0.013 0.000 1.120 290 L CA 1.004 55.758 54.840 -0.143 0.000 0.799 290 L CB -0.150 41.626 42.059 -0.471 0.000 0.925 290 L HN 0.243 nan 8.230 nan 0.000 0.446 291 E N 0.718 121.037 120.200 0.197 0.000 2.152 291 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 291 E C 2.115 178.786 176.600 0.118 0.000 0.983 291 E CA 1.225 57.778 56.400 0.256 0.000 0.818 291 E CB 0.038 29.873 29.700 0.225 0.000 0.758 291 E HN 0.329 nan 8.360 nan 0.000 0.467 292 A N -0.015 122.849 122.820 0.074 0.000 1.902 292 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 292 A C 2.421 180.020 177.584 0.026 0.000 1.181 292 A CA 1.613 53.679 52.037 0.049 0.000 0.623 292 A CB -0.631 18.399 19.000 0.049 0.000 0.818 292 A HN 0.192 nan 8.150 nan 0.000 0.443 293 V N 0.860 120.780 119.914 0.010 0.000 2.283 293 V HA -0.219 3.898 4.120 -0.005 0.000 0.243 293 V C 2.513 178.604 176.094 -0.005 0.000 1.039 293 V CA 1.925 64.213 62.300 -0.020 0.000 1.016 293 V CB -0.939 30.857 31.823 -0.045 0.000 0.650 293 V HN 0.723 nan 8.190 nan 0.000 0.449 294 N N 1.528 120.242 118.700 0.022 0.000 2.061 294 N HA -0.261 4.476 4.740 -0.005 0.000 0.193 294 N C 1.952 177.510 175.510 0.080 0.000 1.030 294 N CA 2.239 55.329 53.050 0.066 0.000 0.856 294 N CB -0.171 38.401 38.487 0.142 0.000 1.023 294 N HN 0.703 nan 8.380 nan 0.000 0.424 295 K N -0.340 120.108 120.400 0.079 0.000 2.281 295 K HA -0.157 4.160 4.320 -0.005 0.000 0.203 295 K C 1.372 177.993 176.600 0.036 0.000 1.046 295 K CA 1.640 57.967 56.287 0.065 0.000 0.938 295 K CB -0.061 32.472 32.500 0.055 0.000 0.737 295 K HN 0.117 nan 8.250 nan 0.000 0.458 296 D N 0.573 120.978 120.400 0.009 0.000 2.214 296 D HA 0.009 4.646 4.640 -0.005 0.000 0.217 296 D C -0.126 176.161 176.300 -0.022 0.000 0.973 296 D CA 0.974 54.954 54.000 -0.033 0.000 0.880 296 D CB 0.463 41.210 40.800 -0.089 0.000 1.031 296 D HN -0.071 nan 8.370 nan 0.000 0.468 297 K N 0.667 121.062 120.400 -0.008 0.000 2.637 297 K HA 0.364 4.681 4.320 -0.005 0.000 0.248 297 K C -2.714 173.912 176.600 0.044 0.000 0.971 297 K CA -2.123 54.180 56.287 0.027 0.000 0.858 297 K CB 1.955 34.467 32.500 0.021 0.000 1.170 297 K HN -0.022 nan 8.250 nan 0.000 0.443 298 P HA -0.025 nan 4.420 nan 0.000 0.261 298 P C 0.612 177.907 177.300 -0.008 0.000 1.165 298 P CA 0.324 63.455 63.100 0.051 0.000 0.759 298 P CB 0.591 32.337 31.700 0.077 0.000 0.772 299 L N 2.471 123.697 121.223 0.005 0.000 2.298 299 L HA 0.203 4.540 4.340 -0.005 0.000 0.209 299 L C 1.139 177.996 176.870 -0.022 0.000 1.084 299 L CA 0.626 55.460 54.840 -0.010 0.000 0.816 299 L CB -0.869 41.159 42.059 -0.050 0.000 0.967 299 L HN 0.665 nan 8.230 nan 0.000 0.460 300 G N 1.154 109.953 108.800 -0.002 0.000 3.129 300 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.304 300 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.304 300 G C 0.400 175.347 174.900 0.078 0.000 0.679 300 G CA 0.004 45.120 45.100 0.025 0.000 0.812 300 G HN 0.943 nan 8.290 nan 0.000 0.409 301 A N 0.076 122.985 122.820 0.147 0.000 2.026 301 A HA 0.271 4.588 4.320 -0.005 0.000 0.259 301 A C 1.320 178.979 177.584 0.124 0.000 1.374 301 A CA 1.124 53.260 52.037 0.166 0.000 0.717 301 A CB -1.978 17.122 19.000 0.167 0.000 1.187 301 A HN 2.652 nan 8.150 nan 0.000 0.296 302 V N -0.846 119.117 119.914 0.082 0.000 3.083 302 V HA 0.785 4.902 4.120 -0.005 0.000 0.306 302 V C 1.340 177.438 176.094 0.008 0.000 1.077 302 V CA 0.170 62.442 62.300 -0.046 0.000 1.073 302 V CB 1.547 33.209 31.823 -0.269 0.000 1.081 302 V HN 2.009 nan 8.190 nan 0.000 0.474 303 A N 2.130 124.869 122.820 -0.135 0.000 2.337 303 A HA 0.476 4.793 4.320 -0.005 0.000 0.227 303 A C 0.464 177.790 177.584 -0.430 0.000 1.259 303 A CA 0.014 51.914 52.037 -0.228 0.000 0.870 303 A CB -0.625 18.151 19.000 -0.374 0.000 0.927 303 A HN 0.808 nan 8.150 nan 0.000 0.497 304 L N 0.478 121.494 121.223 -0.345 0.000 2.264 304 L HA 0.325 4.662 4.340 -0.005 0.000 0.287 304 L C 1.042 177.695 176.870 -0.363 0.000 1.039 304 L CA -0.115 54.514 54.840 -0.351 0.000 0.829 304 L CB 0.637 42.568 42.059 -0.214 0.000 1.211 304 L HN 0.276 nan 8.230 nan 0.000 0.427 305 K N 1.326 121.373 120.400 -0.589 0.000 2.059 305 K HA -0.215 4.102 4.320 -0.005 0.000 0.212 305 K C 1.859 178.388 176.600 -0.118 0.000 1.050 305 K CA 2.054 58.046 56.287 -0.492 0.000 0.927 305 K CB -0.135 32.148 32.500 -0.361 0.000 0.714 305 K HN 0.709 nan 8.250 nan 0.000 0.447 306 S N 0.550 116.197 115.700 -0.087 0.000 2.354 306 S HA -0.214 4.253 4.470 -0.005 0.000 0.219 306 S C 1.822 176.452 174.600 0.049 0.000 1.035 306 S CA 1.495 59.688 58.200 -0.012 0.000 1.037 306 S CB -0.590 62.598 63.200 -0.020 0.000 0.956 306 S HN 0.323 nan 8.310 nan 0.000 0.428 307 Y N 2.336 122.597 120.300 -0.065 0.000 2.114 307 Y HA -0.228 4.319 4.550 -0.005 0.000 0.282 307 Y C 2.510 178.416 175.900 0.010 0.000 1.165 307 Y CA 2.145 60.228 58.100 -0.029 0.000 1.148 307 Y CB -0.595 37.839 38.460 -0.042 0.000 0.972 307 Y HN 0.262 nan 8.280 nan 0.000 0.504 308 E N 0.507 120.900 120.200 0.322 0.000 2.017 308 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 308 E C 2.040 178.766 176.600 0.210 0.000 0.997 308 E CA 1.778 58.360 56.400 0.302 0.000 0.804 308 E CB -0.422 29.489 29.700 0.352 0.000 0.757 308 E HN 0.654 nan 8.360 nan 0.000 0.448 309 E N 1.314 121.625 120.200 0.186 0.000 2.113 309 E HA -0.304 4.043 4.350 -0.005 0.000 0.210 309 E C 1.396 178.043 176.600 0.077 0.000 1.040 309 E CA 2.180 58.663 56.400 0.138 0.000 0.847 309 E CB -0.896 28.870 29.700 0.111 0.000 0.755 309 E HN 0.647 nan 8.360 nan 0.000 0.459 310 E N 0.247 120.468 120.200 0.035 0.000 2.320 310 E HA 0.049 4.396 4.350 -0.005 0.000 0.189 310 E C 0.724 177.311 176.600 -0.021 0.000 1.100 310 E CA -0.055 56.342 56.400 -0.004 0.000 1.009 310 E CB 0.239 29.916 29.700 -0.037 0.000 1.145 310 E HN 0.261 nan 8.360 nan 0.000 0.454 311 L N -0.133 121.106 121.223 0.027 0.000 3.360 311 L HA 0.330 4.667 4.340 -0.005 0.000 0.303 311 L C 1.502 178.429 176.870 0.095 0.000 1.218 311 L CA 0.482 55.349 54.840 0.045 0.000 1.059 311 L CB 0.423 42.525 42.059 0.072 0.000 1.468 311 L HN 0.249 nan 8.230 nan 0.000 0.614 312 A N -0.537 122.338 122.820 0.091 0.000 2.238 312 A HA -0.085 4.232 4.320 -0.005 0.000 0.208 312 A C 2.090 179.708 177.584 0.057 0.000 1.177 312 A CA 0.653 52.744 52.037 0.090 0.000 0.804 312 A CB -0.174 18.876 19.000 0.084 0.000 0.823 312 A HN 0.303 nan 8.150 nan 0.000 0.482 313 K N 0.607 121.031 120.400 0.041 0.000 2.097 313 K HA -0.134 4.183 4.320 -0.005 0.000 0.205 313 K C 0.482 177.089 176.600 0.012 0.000 1.050 313 K CA 0.860 57.158 56.287 0.018 0.000 0.938 313 K CB -0.118 32.385 32.500 0.006 0.000 0.718 313 K HN 0.498 nan 8.250 nan 0.000 0.442 314 D N 0.714 121.128 120.400 0.023 0.000 2.488 314 D HA -0.043 4.593 4.640 -0.005 0.000 0.238 314 D C -1.516 174.781 176.300 -0.006 0.000 1.138 314 D CA -1.311 52.692 54.000 0.004 0.000 0.873 314 D CB 1.365 42.188 40.800 0.039 0.000 1.183 314 D HN 0.077 nan 8.370 nan 0.000 0.458 315 P HA -0.092 nan 4.420 nan 0.000 0.215 315 P C 1.177 178.438 177.300 -0.066 0.000 1.157 315 P CA 0.874 63.938 63.100 -0.061 0.000 0.856 315 P CB 0.351 31.992 31.700 -0.098 0.000 0.786 316 R N -0.741 119.657 120.500 -0.171 0.000 2.105 316 R HA -0.106 4.231 4.340 -0.005 0.000 0.239 316 R C 2.426 178.807 176.300 0.135 0.000 1.135 316 R CA 1.074 57.034 56.100 -0.234 0.000 0.967 316 R CB -1.074 28.670 30.300 -0.927 0.000 0.861 316 R HN 0.159 nan 8.270 nan 0.000 0.442 317 I N 0.795 121.482 120.570 0.195 0.000 2.315 317 I HA -0.193 3.974 4.170 -0.005 0.000 0.248 317 I C 2.278 178.501 176.117 0.177 0.000 1.117 317 I CA 1.195 62.666 61.300 0.286 0.000 1.404 317 I CB -0.353 37.788 38.000 0.234 0.000 1.071 317 I HN 0.157 nan 8.210 nan 0.000 0.419 318 A N -0.156 122.729 122.820 0.107 0.000 1.969 318 A HA -0.032 4.285 4.320 -0.005 0.000 0.218 318 A C 2.473 180.104 177.584 0.078 0.000 1.169 318 A CA 1.530 53.611 52.037 0.074 0.000 0.635 318 A CB -0.922 18.103 19.000 0.042 0.000 0.810 318 A HN 0.406 nan 8.150 nan 0.000 0.445 319 A N -0.962 121.911 122.820 0.089 0.000 1.873 319 A HA -0.041 4.276 4.320 -0.005 0.000 0.215 319 A C 2.290 179.949 177.584 0.126 0.000 1.186 319 A CA 2.159 54.253 52.037 0.094 0.000 0.616 319 A CB -1.276 17.776 19.000 0.086 0.000 0.823 319 A HN 0.388 nan 8.150 nan 0.000 0.442 320 T N 0.286 114.952 114.554 0.186 0.000 2.635 320 T HA -0.194 4.153 4.350 -0.005 0.000 0.267 320 T C 1.966 176.741 174.700 0.124 0.000 1.040 320 T CA 1.889 64.096 62.100 0.179 0.000 1.156 320 T CB -0.290 68.707 68.868 0.215 0.000 0.863 320 T HN 0.268 nan 8.240 nan 0.000 0.430 321 M N 0.881 120.547 119.600 0.110 0.000 2.159 321 M HA -0.023 4.454 4.480 -0.005 0.000 0.263 321 M C 2.284 178.610 176.300 0.045 0.000 1.063 321 M CA 1.279 56.620 55.300 0.068 0.000 1.110 321 M CB -1.164 31.466 32.600 0.051 0.000 1.374 321 M HN 0.396 nan 8.290 nan 0.000 0.411 322 E N 0.445 120.676 120.200 0.051 0.000 2.077 322 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 322 E C 1.690 178.318 176.600 0.047 0.000 0.989 322 E CA 1.605 58.029 56.400 0.039 0.000 0.800 322 E CB -0.013 29.713 29.700 0.043 0.000 0.746 322 E HN 0.632 nan 8.360 nan 0.000 0.452 323 N N -0.275 118.465 118.700 0.066 0.000 2.106 323 N HA -0.134 4.603 4.740 -0.005 0.000 0.188 323 N C 1.864 177.420 175.510 0.076 0.000 1.029 323 N CA 0.836 53.929 53.050 0.073 0.000 0.848 323 N CB -0.180 38.357 38.487 0.084 0.000 1.007 323 N HN 0.210 nan 8.380 nan 0.000 0.423 324 A N 0.773 123.642 122.820 0.081 0.000 2.024 324 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 324 A C 2.102 179.718 177.584 0.053 0.000 1.164 324 A CA 1.291 53.380 52.037 0.088 0.000 0.643 324 A CB -0.210 18.840 19.000 0.084 0.000 0.806 324 A HN 0.253 nan 8.150 nan 0.000 0.451 325 Q N -0.527 119.289 119.800 0.026 0.000 2.163 325 Q HA -0.035 4.302 4.340 -0.005 0.000 0.198 325 Q C 1.734 177.749 176.000 0.025 0.000 0.954 325 Q CA 0.846 56.652 55.803 0.004 0.000 0.851 325 Q CB -0.155 28.574 28.738 -0.014 0.000 0.928 325 Q HN 0.513 nan 8.270 nan 0.000 0.459 326 K N 0.083 120.508 120.400 0.041 0.000 2.147 326 K HA -0.043 4.274 4.320 -0.005 0.000 0.205 326 K C 1.354 177.986 176.600 0.054 0.000 1.049 326 K CA 0.943 57.258 56.287 0.046 0.000 0.936 326 K CB -0.520 32.013 32.500 0.055 0.000 0.722 326 K HN 0.181 nan 8.250 nan 0.000 0.446 327 G N 0.569 109.414 108.800 0.074 0.000 2.695 327 G HA2 0.351 4.308 3.960 -0.005 0.000 0.213 327 G HA3 0.351 4.308 3.960 -0.005 0.000 0.213 327 G C -0.849 174.125 174.900 0.124 0.000 1.406 327 G CA -0.431 44.727 45.100 0.097 0.000 1.049 327 G HN 0.083 nan 8.290 nan 0.000 0.573 328 E N -1.307 119.013 120.200 0.200 0.000 2.343 328 E HA 0.384 4.731 4.350 -0.005 0.000 0.270 328 E C -1.339 175.502 176.600 0.402 0.000 0.895 328 E CA -0.858 55.696 56.400 0.257 0.000 0.767 328 E CB 2.897 32.763 29.700 0.278 0.000 1.248 328 E HN 0.294 nan 8.360 nan 0.000 0.440 329 I N 2.068 122.837 120.570 0.331 0.000 2.496 329 I HA 0.073 4.240 4.170 -0.005 0.000 0.285 329 I C -0.083 176.267 176.117 0.389 0.000 1.080 329 I CA 0.216 61.730 61.300 0.357 0.000 1.404 329 I CB 0.326 38.485 38.000 0.264 0.000 1.403 329 I HN 0.540 nan 8.210 nan 0.000 0.539 330 M N 9.648 129.432 119.600 0.307 0.000 2.252 330 M HA 0.174 4.651 4.480 -0.005 0.000 0.329 330 M C -2.066 174.243 176.300 0.015 0.000 1.101 330 M CA -1.127 54.084 55.300 -0.147 0.000 1.117 330 M CB -0.124 32.266 32.600 -0.351 0.000 1.563 330 M HN 0.442 nan 8.290 nan 0.000 0.445 331 P HA 0.134 nan 4.420 nan 0.000 0.279 331 P C -0.890 176.324 177.300 -0.143 0.000 1.252 331 P CA -0.379 62.468 63.100 -0.423 0.000 0.811 331 P CB 0.500 31.458 31.700 -1.236 0.000 1.035 332 N N 1.505 120.223 118.700 0.029 0.000 2.236 332 N HA 0.029 4.766 4.740 -0.005 0.000 0.196 332 N C 0.910 176.432 175.510 0.020 0.000 1.114 332 N CA -0.169 52.934 53.050 0.087 0.000 0.859 332 N CB -0.252 38.389 38.487 0.256 0.000 0.982 332 N HN 0.456 nan 8.380 nan 0.000 0.493 333 I N -1.199 119.364 120.570 -0.011 0.000 3.003 333 I HA 0.084 4.250 4.170 -0.005 0.000 0.294 333 I C -1.557 174.502 176.117 -0.096 0.000 1.237 333 I CA -1.139 60.154 61.300 -0.012 0.000 1.417 333 I CB 0.122 38.052 38.000 -0.117 0.000 1.340 333 I HN -0.295 nan 8.210 nan 0.000 0.594 334 P HA -0.151 nan 4.420 nan 0.000 0.221 334 P C 0.963 178.224 177.300 -0.066 0.000 1.145 334 P CA 1.314 64.361 63.100 -0.089 0.000 0.795 334 P CB 0.040 31.713 31.700 -0.046 0.000 0.775 335 Q N -2.091 117.632 119.800 -0.128 0.000 2.488 335 Q HA 0.022 4.359 4.340 -0.005 0.000 0.211 335 Q C 1.821 177.883 176.000 0.104 0.000 0.967 335 Q CA 0.859 56.605 55.803 -0.096 0.000 0.926 335 Q CB -0.699 27.810 28.738 -0.383 0.000 0.992 335 Q HN 0.205 nan 8.270 nan 0.000 0.506 336 M N -0.584 119.066 119.600 0.084 0.000 2.117 336 M HA -0.132 4.345 4.480 -0.005 0.000 0.262 336 M C 2.141 178.649 176.300 0.347 0.000 1.065 336 M CA 1.404 56.854 55.300 0.250 0.000 1.114 336 M CB -1.323 31.384 32.600 0.178 0.000 1.361 336 M HN 0.257 nan 8.290 nan 0.000 0.408 337 S N 0.385 116.224 115.700 0.232 0.000 2.372 337 S HA -0.186 4.281 4.470 -0.005 0.000 0.227 337 S C 1.992 176.740 174.600 0.247 0.000 1.044 337 S CA 1.941 60.273 58.200 0.219 0.000 1.050 337 S CB -0.167 63.083 63.200 0.084 0.000 0.901 337 S HN 0.512 nan 8.310 nan 0.000 0.447 338 A N 0.523 123.466 122.820 0.206 0.000 1.897 338 A HA 0.089 4.406 4.320 -0.005 0.000 0.215 338 A C 1.944 179.681 177.584 0.256 0.000 1.181 338 A CA 1.433 53.590 52.037 0.201 0.000 0.620 338 A CB -1.066 18.019 19.000 0.142 0.000 0.821 338 A HN 0.688 nan 8.150 nan 0.000 0.443 339 F N -0.263 119.740 119.950 0.090 0.000 2.043 339 F HA -0.254 4.275 4.527 0.003 0.000 0.297 339 F C 2.005 177.722 175.800 -0.138 0.000 1.121 339 F CA 1.857 59.777 58.000 -0.133 0.000 1.199 339 F CB -1.016 37.752 39.000 -0.387 0.000 0.968 339 F HN 0.393 nan 8.300 nan 0.000 0.478 340 W N -1.108 120.026 121.300 -0.276 0.000 2.331 340 W HA -0.263 4.389 4.660 -0.013 0.000 0.291 340 W C 2.490 178.893 176.519 -0.193 0.000 1.214 340 W CA 1.366 58.491 57.345 -0.366 0.000 1.228 340 W CB -0.892 28.503 29.460 -0.109 0.000 1.135 340 W HN 0.301 nan 8.180 nan 0.000 0.537 341 Y N 0.951 121.294 120.300 0.072 0.000 2.163 341 Y HA -0.176 4.381 4.550 0.012 0.000 0.288 341 Y C 2.358 178.251 175.900 -0.013 0.000 1.136 341 Y CA 2.128 60.252 58.100 0.040 0.000 1.147 341 Y CB -0.895 37.587 38.460 0.037 0.000 0.987 341 Y HN -0.110 nan 8.280 nan 0.000 0.509 342 A N -0.328 122.533 122.820 0.068 0.000 1.883 342 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 342 A C 2.248 179.747 177.584 -0.142 0.000 1.186 342 A CA 2.386 54.415 52.037 -0.013 0.000 0.624 342 A CB -1.351 17.682 19.000 0.055 0.000 0.822 342 A HN 0.362 nan 8.150 nan 0.000 0.444 343 V N -0.226 119.548 119.914 -0.234 0.000 2.548 343 V HA -0.161 3.956 4.120 -0.005 0.000 0.249 343 V C 2.568 178.622 176.094 -0.066 0.000 1.055 343 V CA 1.836 64.039 62.300 -0.162 0.000 1.065 343 V CB -0.829 30.811 31.823 -0.306 0.000 0.681 343 V HN 0.603 nan 8.190 nan 0.000 0.462 344 R N 0.314 120.766 120.500 -0.080 0.000 2.070 344 R HA -0.173 4.164 4.340 -0.005 0.000 0.233 344 R C 2.363 178.595 176.300 -0.113 0.000 1.137 344 R CA 2.256 58.330 56.100 -0.044 0.000 0.945 344 R CB -0.505 29.756 30.300 -0.065 0.000 0.845 344 R HN 0.524 nan 8.270 nan 0.000 0.430 345 T N 0.700 115.102 114.554 -0.252 0.000 2.737 345 T HA -0.078 4.268 4.350 -0.005 0.000 0.265 345 T C 1.847 176.480 174.700 -0.112 0.000 1.038 345 T CA 1.336 63.295 62.100 -0.235 0.000 1.144 345 T CB -0.317 68.316 68.868 -0.392 0.000 0.866 345 T HN 0.440 nan 8.240 nan 0.000 0.434 346 A N 0.869 123.636 122.820 -0.088 0.000 1.978 346 A HA -0.049 4.268 4.320 -0.005 0.000 0.220 346 A C 2.519 180.094 177.584 -0.015 0.000 1.170 346 A CA 1.294 53.309 52.037 -0.037 0.000 0.636 346 A CB -0.876 18.111 19.000 -0.021 0.000 0.810 346 A HN 0.378 nan 8.150 nan 0.000 0.448 347 V N 0.140 120.052 119.914 -0.002 0.000 2.591 347 V HA -0.122 3.995 4.120 -0.005 0.000 0.249 347 V C 2.179 178.281 176.094 0.014 0.000 1.053 347 V CA 1.071 63.385 62.300 0.023 0.000 1.068 347 V CB -0.437 31.428 31.823 0.070 0.000 0.689 347 V HN 0.489 nan 8.190 nan 0.000 0.462 348 I N 0.673 121.242 120.570 -0.002 0.000 2.676 348 I HA -0.109 4.058 4.170 -0.005 0.000 0.259 348 I C 1.918 178.029 176.117 -0.010 0.000 1.194 348 I CA 1.339 62.636 61.300 -0.006 0.000 1.473 348 I CB -1.430 36.557 38.000 -0.022 0.000 1.096 348 I HN 0.479 nan 8.210 nan 0.000 0.443 349 N N 0.693 119.385 118.700 -0.014 0.000 2.420 349 N HA 0.055 4.792 4.740 -0.005 0.000 0.185 349 N C 1.800 177.307 175.510 -0.004 0.000 1.033 349 N CA 0.831 53.875 53.050 -0.010 0.000 0.879 349 N CB 0.043 38.522 38.487 -0.013 0.000 1.071 349 N HN 0.172 nan 8.380 nan 0.000 0.437 350 A N 0.765 123.583 122.820 -0.004 0.000 2.216 350 A HA 0.154 4.471 4.320 -0.005 0.000 0.214 350 A C 1.785 179.369 177.584 -0.001 0.000 1.160 350 A CA 1.283 53.319 52.037 -0.002 0.000 0.725 350 A CB -0.271 18.727 19.000 -0.004 0.000 0.784 350 A HN 0.371 nan 8.150 nan 0.000 0.472 351 A N -0.683 122.137 122.820 0.000 0.000 2.431 351 A HA 0.363 4.680 4.320 -0.005 0.000 0.239 351 A C 1.544 179.128 177.584 0.000 0.000 1.230 351 A CA 0.906 52.944 52.037 0.001 0.000 0.928 351 A CB -0.058 18.944 19.000 0.004 0.000 1.006 351 A HN 0.847 nan 8.150 nan 0.000 0.520 352 S N -2.723 112.977 115.700 0.000 0.000 2.730 352 S HA 0.438 4.904 4.470 -0.005 0.000 0.244 352 S C 1.337 175.938 174.600 0.002 0.000 1.022 352 S CA 0.976 59.176 58.200 0.000 0.000 1.014 352 S CB 0.066 63.265 63.200 -0.001 0.000 0.963 352 S HN 1.748 nan 8.310 nan 0.000 0.540 353 G N 2.367 111.169 108.800 0.003 0.000 2.245 353 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.264 353 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.264 353 G C 1.011 175.912 174.900 0.002 0.000 0.985 353 G CA 0.548 45.650 45.100 0.004 0.000 0.625 353 G HN 0.532 nan 8.290 nan 0.000 0.536 354 R N 0.434 120.934 120.500 0.001 0.000 2.154 354 R HA 0.033 4.370 4.340 -0.005 0.000 0.248 354 R C 1.418 177.718 176.300 0.001 0.000 1.155 354 R CA 2.410 58.510 56.100 0.000 0.000 0.979 354 R CB -0.111 30.188 30.300 -0.002 0.000 0.869 354 R HN 0.681 nan 8.270 nan 0.000 0.452 355 Q N -2.480 117.321 119.800 0.001 0.000 2.831 355 Q HA 0.287 4.624 4.340 -0.005 0.000 0.322 355 Q C -1.025 174.976 176.000 0.002 0.000 0.923 355 Q CA -0.475 55.329 55.803 0.001 0.000 0.767 355 Q CB 2.173 30.911 28.738 0.000 0.000 1.469 355 Q HN 0.209 nan 8.270 nan 0.000 0.496 356 T N -2.843 111.712 114.554 0.002 0.000 2.944 356 T HA 0.377 4.724 4.350 -0.005 0.000 0.284 356 T C 1.156 175.857 174.700 0.000 0.000 1.010 356 T CA -0.681 61.420 62.100 0.002 0.000 1.025 356 T CB 0.911 69.780 68.868 0.003 0.000 1.079 356 T HN 0.287 nan 8.240 nan 0.000 0.516 357 V N 1.109 121.023 119.914 -0.001 0.000 2.287 357 V HA -0.179 3.938 4.120 -0.005 0.000 0.248 357 V C 2.446 178.538 176.094 -0.003 0.000 1.053 357 V CA 2.166 64.463 62.300 -0.005 0.000 1.027 357 V CB -0.893 30.925 31.823 -0.008 0.000 0.646 357 V HN 0.871 nan 8.190 nan 0.000 0.447 358 D N -0.027 120.373 120.400 -0.001 0.000 2.092 358 D HA -0.179 4.458 4.640 -0.005 0.000 0.193 358 D C 2.268 178.570 176.300 0.004 0.000 0.994 358 D CA 1.612 55.613 54.000 0.001 0.000 0.828 358 D CB -0.254 40.548 40.800 0.003 0.000 0.963 358 D HN 0.582 nan 8.370 nan 0.000 0.450 359 E N 0.340 120.543 120.200 0.004 0.000 2.106 359 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 359 E C 2.058 178.662 176.600 0.006 0.000 0.984 359 E CA 0.962 57.365 56.400 0.006 0.000 0.806 359 E CB -0.030 29.673 29.700 0.005 0.000 0.750 359 E HN 0.212 nan 8.360 nan 0.000 0.458 360 A N 1.154 123.975 122.820 0.003 0.000 1.855 360 A HA -0.118 4.199 4.320 -0.005 0.000 0.215 360 A C 2.176 179.762 177.584 0.003 0.000 1.191 360 A CA 0.969 53.006 52.037 0.001 0.000 0.613 360 A CB -0.617 18.381 19.000 -0.004 0.000 0.829 360 A HN 0.123 nan 8.150 nan 0.000 0.442 361 L N -0.496 120.728 121.223 0.002 0.000 2.201 361 L HA -0.137 4.200 4.340 -0.005 0.000 0.212 361 L C 2.611 179.487 176.870 0.010 0.000 1.105 361 L CA 1.228 56.071 54.840 0.005 0.000 0.775 361 L CB -0.411 41.647 42.059 -0.002 0.000 0.913 361 L HN 0.349 nan 8.230 nan 0.000 0.440 362 K N 0.837 121.243 120.400 0.010 0.000 2.063 362 K HA -0.220 4.097 4.320 -0.005 0.000 0.208 362 K C 1.383 177.996 176.600 0.022 0.000 1.048 362 K CA 2.010 58.305 56.287 0.014 0.000 0.928 362 K CB -0.136 32.372 32.500 0.013 0.000 0.713 362 K HN 0.274 nan 8.250 nan 0.000 0.442 363 D N 0.082 120.496 120.400 0.023 0.000 2.123 363 D HA -0.036 4.601 4.640 -0.005 0.000 0.200 363 D C 1.799 178.124 176.300 0.043 0.000 0.976 363 D CA 1.495 55.515 54.000 0.033 0.000 0.831 363 D CB -0.220 40.598 40.800 0.031 0.000 0.974 363 D HN 0.290 nan 8.370 nan 0.000 0.469 364 A N 0.630 123.469 122.820 0.031 0.000 1.917 364 A HA -0.307 4.010 4.320 -0.005 0.000 0.219 364 A C 2.142 179.755 177.584 0.048 0.000 1.182 364 A CA 2.143 54.200 52.037 0.033 0.000 0.633 364 A CB -0.775 18.235 19.000 0.016 0.000 0.819 364 A HN 0.209 nan 8.150 nan 0.000 0.448 365 Q N -0.613 119.209 119.800 0.036 0.000 2.079 365 Q HA -0.105 4.232 4.340 -0.005 0.000 0.200 365 Q C 1.936 177.967 176.000 0.052 0.000 0.974 365 Q CA 2.476 58.299 55.803 0.033 0.000 0.840 365 Q CB -0.706 28.042 28.738 0.017 0.000 0.898 365 Q HN 0.551 nan 8.270 nan 0.000 0.430 366 T N 0.086 114.671 114.554 0.052 0.000 2.904 366 T HA -0.005 4.342 4.350 -0.005 0.000 0.267 366 T C 1.160 175.899 174.700 0.065 0.000 1.059 366 T CA 1.302 63.435 62.100 0.056 0.000 1.137 366 T CB -0.231 68.665 68.868 0.047 0.000 0.879 366 T HN 0.459 nan 8.240 nan 0.000 0.467 367 N N 0.392 119.141 118.700 0.081 0.000 2.446 367 N HA 0.044 4.781 4.740 -0.005 0.000 0.179 367 N C 1.725 177.309 175.510 0.123 0.000 1.054 367 N CA 0.425 53.536 53.050 0.102 0.000 0.905 367 N CB 0.181 38.773 38.487 0.174 0.000 0.973 367 N HN 0.179 nan 8.380 nan 0.000 0.448 368 S N -0.222 115.556 115.700 0.131 0.000 2.441 368 S HA 0.108 4.575 4.470 -0.005 0.000 0.224 368 S C 0.907 175.636 174.600 0.214 0.000 1.043 368 S CA -0.046 58.264 58.200 0.184 0.000 0.948 368 S CB 0.296 63.582 63.200 0.144 0.000 0.810 368 S HN 0.112 nan 8.310 nan 0.000 0.504 369 S N 2.598 118.390 115.700 0.153 0.000 2.589 369 S HA 0.244 4.711 4.470 -0.005 0.000 0.265 369 S C 0.545 175.221 174.600 0.128 0.000 1.342 369 S CA -0.548 57.745 58.200 0.154 0.000 1.005 369 S CB 0.543 63.808 63.200 0.109 0.000 0.909 369 S HN 0.605 nan 8.310 nan 0.000 0.555 370 S N 0.314 116.084 115.700 0.117 0.000 2.579 370 S HA 0.387 4.854 4.470 -0.005 0.000 0.275 370 S C -0.314 174.332 174.600 0.076 0.000 1.345 370 S CA -0.718 57.534 58.200 0.087 0.000 1.031 370 S CB 0.672 63.919 63.200 0.078 0.000 0.892 370 S HN 0.558 nan 8.310 nan 0.000 0.529 371 V N 3.529 123.486 119.914 0.071 0.000 2.656 371 V HA 0.648 4.765 4.120 -0.005 0.000 0.307 371 V C -2.312 173.858 176.094 0.126 0.000 1.051 371 V CA -2.126 60.226 62.300 0.087 0.000 0.893 371 V CB 2.024 33.878 31.823 0.052 0.000 0.999 371 V HN 1.038 nan 8.190 nan 0.000 0.426 372 P HA 0.509 nan 4.420 nan 0.000 0.278 372 P C 0.498 177.875 177.300 0.127 0.000 1.258 372 P CA 0.828 63.998 63.100 0.115 0.000 0.811 372 P CB 1.788 33.534 31.700 0.077 0.000 1.063 373 G N 1.439 110.288 108.800 0.082 0.000 2.399 373 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.216 373 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.216 373 G C 1.353 176.243 174.900 -0.016 0.000 1.096 373 G CA 0.365 45.461 45.100 -0.007 0.000 0.650 373 G HN 0.533 nan 8.290 nan 0.000 0.512 374 R N 0.548 121.084 120.500 0.060 0.000 2.323 374 R HA -0.289 4.048 4.340 -0.005 0.000 0.259 374 R C 2.745 179.052 176.300 0.013 0.000 1.104 374 R CA 2.662 58.792 56.100 0.049 0.000 0.961 374 R CB -1.117 29.225 30.300 0.070 0.000 0.929 374 R HN 0.765 nan 8.270 nan 0.000 0.457 375 G N 0.620 109.450 108.800 0.049 0.000 2.446 375 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.217 375 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.217 375 G C 1.365 176.317 174.900 0.088 0.000 1.168 375 G CA 1.048 46.185 45.100 0.061 0.000 0.771 375 G HN 0.511 nan 8.290 nan 0.000 0.551 376 S N -0.488 115.285 115.700 0.123 0.000 2.607 376 S HA 0.313 4.780 4.470 -0.005 0.000 0.224 376 S C 1.635 176.434 174.600 0.332 0.000 0.969 376 S CA 0.324 58.639 58.200 0.191 0.000 0.927 376 S CB 0.049 63.391 63.200 0.235 0.000 0.772 376 S HN 0.416 nan 8.310 nan 0.000 0.533 377 I N 0.039 120.731 120.570 0.204 0.000 3.746 377 I HA 0.190 4.357 4.170 -0.005 0.000 0.262 377 I C 0.025 176.251 176.117 0.182 0.000 1.153 377 I CA -0.105 61.356 61.300 0.268 0.000 1.395 377 I CB 0.326 38.284 38.000 -0.070 0.000 1.589 377 I HN 0.152 nan 8.210 nan 0.000 0.441 378 E N 1.963 122.121 120.200 -0.070 0.000 2.259 378 E HA 0.441 4.788 4.350 -0.005 0.000 0.281 378 E C 0.292 176.944 176.600 0.086 0.000 1.037 378 E CA 0.516 56.859 56.400 -0.094 0.000 0.854 378 E CB 1.137 30.648 29.700 -0.315 0.000 1.051 378 E HN 0.458 nan 8.360 nan 0.000 0.409 379 G N 2.820 111.723 108.800 0.173 0.000 2.713 379 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.215 379 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.215 379 G C 0.816 175.826 174.900 0.182 0.000 1.265 379 G CA -0.174 45.017 45.100 0.151 0.000 1.204 379 G HN 0.454 nan 8.290 nan 0.000 0.545 380 R N 1.854 122.443 120.500 0.148 0.000 2.081 380 R HA -0.013 4.324 4.340 -0.005 0.000 0.235 380 R C -0.068 176.370 176.300 0.230 0.000 1.131 380 R CA 2.410 58.598 56.100 0.148 0.000 0.960 380 R CB -1.579 28.774 30.300 0.089 0.000 0.856 380 R HN 0.362 nan 8.270 nan 0.000 0.436 381 P HA -0.116 nan 4.420 nan 0.000 0.218 381 P C 0.483 178.071 177.300 0.479 0.000 1.146 381 P CA 1.231 64.517 63.100 0.310 0.000 0.813 381 P CB -0.123 31.793 31.700 0.360 0.000 0.778 382 E N -1.891 118.622 120.200 0.523 0.000 2.401 382 E HA -0.164 4.183 4.350 -0.005 0.000 0.199 382 E C 1.378 178.235 176.600 0.427 0.000 1.023 382 E CA 0.323 57.035 56.400 0.519 0.000 0.859 382 E CB -0.630 29.286 29.700 0.360 0.000 0.780 382 E HN 0.283 nan 8.360 nan 0.000 0.523 383 F N 1.214 121.293 119.950 0.215 0.000 2.641 383 F HA -0.034 4.489 4.527 -0.006 0.000 0.298 383 F C 1.925 177.795 175.800 0.118 0.000 1.146 383 F CA 0.643 58.722 58.000 0.131 0.000 1.464 383 F CB -0.041 39.009 39.000 0.084 0.000 1.101 383 F HN -0.080 nan 8.300 nan 0.000 0.585 384 A N -0.722 122.148 122.820 0.084 0.000 1.970 384 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 384 A C 0.531 178.090 177.584 -0.043 0.000 1.170 384 A CA 0.298 52.300 52.037 -0.058 0.000 0.645 384 A CB -1.072 17.906 19.000 -0.036 0.000 0.816 384 A HN 0.378 nan 8.150 nan 0.000 0.447 385 Y N 1.796 122.071 120.300 -0.041 0.000 2.359 385 Y HA 0.347 4.895 4.550 -0.004 0.000 0.334 385 Y C 0.013 175.822 175.900 -0.152 0.000 1.058 385 Y CA -1.607 56.422 58.100 -0.117 0.000 1.244 385 Y CB 0.313 38.689 38.460 -0.140 0.000 1.187 385 Y HN 0.244 nan 8.280 nan 0.000 0.510 386 N N 8.981 127.309 118.700 -0.619 0.000 2.527 386 N HA 0.195 4.932 4.740 -0.005 0.000 0.236 386 N C -2.046 172.919 175.510 -0.908 0.000 0.999 386 N CA -2.039 50.662 53.050 -0.580 0.000 0.935 386 N CB 1.536 39.813 38.487 -0.349 0.000 1.132 386 N HN 0.447 nan 8.380 nan 0.000 0.511 387 P HA -0.124 nan 4.420 nan 0.000 0.218 387 P C 0.367 177.486 177.300 -0.302 0.000 1.148 387 P CA 1.081 63.828 63.100 -0.588 0.000 0.822 387 P CB 0.660 32.214 31.700 -0.243 0.000 0.784 388 D N 0.164 120.422 120.400 -0.236 0.000 2.077 388 D HA -0.128 4.509 4.640 -0.005 0.000 0.193 388 D C 2.189 178.417 176.300 -0.120 0.000 0.989 388 D CA 2.524 56.441 54.000 -0.139 0.000 0.831 388 D CB -1.237 39.495 40.800 -0.115 0.000 0.979 388 D HN 0.297 nan 8.370 nan 0.000 0.449 389 T N -3.034 111.435 114.554 -0.141 0.000 2.942 389 T HA 0.211 4.558 4.350 -0.005 0.000 0.265 389 T C 1.687 176.355 174.700 -0.053 0.000 1.062 389 T CA 1.155 63.203 62.100 -0.088 0.000 1.139 389 T CB -0.022 68.796 68.868 -0.084 0.000 0.883 389 T HN 0.321 nan 8.240 nan 0.000 0.468 390 G N 1.340 110.065 108.800 -0.125 0.000 2.149 390 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.235 390 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.235 390 G C -0.343 174.733 174.900 0.294 0.000 1.018 390 G CA -0.063 45.111 45.100 0.123 0.000 0.728 390 G HN 0.606 nan 8.290 nan 0.000 0.508 391 E N -0.500 119.724 120.200 0.039 0.000 2.222 391 E HA 0.678 5.025 4.350 -0.005 0.000 0.272 391 E C 0.392 176.992 176.600 -0.000 0.000 0.982 391 E CA -0.681 55.753 56.400 0.055 0.000 0.842 391 E CB 1.736 31.421 29.700 -0.025 0.000 1.144 391 E HN 0.360 nan 8.360 nan 0.000 0.397 392 I N 1.519 122.021 120.570 -0.114 0.000 2.389 392 I HA 0.212 4.379 4.170 -0.005 0.000 0.288 392 I C 0.357 176.158 176.117 -0.527 0.000 0.999 392 I CA -0.484 60.594 61.300 -0.370 0.000 1.129 392 I CB 1.271 38.812 38.000 -0.766 0.000 1.288 392 I HN 0.283 nan 8.210 nan 0.000 0.444 393 N N 5.740 124.221 118.700 -0.364 0.000 2.602 393 N HA 0.131 4.868 4.740 -0.005 0.000 0.238 393 N C 0.349 175.757 175.510 -0.171 0.000 1.084 393 N CA -0.516 52.401 53.050 -0.222 0.000 0.952 393 N CB 0.463 38.865 38.487 -0.141 0.000 1.244 393 N HN 0.621 nan 8.380 nan 0.000 0.512 394 W N 1.624 122.933 121.300 0.014 0.000 2.747 394 W HA -0.050 4.606 4.660 -0.007 0.000 0.244 394 W C 0.666 177.119 176.519 -0.110 0.000 1.270 394 W CA -0.416 56.885 57.345 -0.074 0.000 1.333 394 W CB 0.396 29.822 29.460 -0.056 0.000 1.139 394 W HN 0.514 nan 8.180 nan 0.000 0.662 395 D N -0.845 119.661 120.400 0.175 0.000 2.398 395 D HA -0.009 4.628 4.640 -0.005 0.000 0.210 395 D C 0.824 177.169 176.300 0.075 0.000 1.094 395 D CA 0.337 54.427 54.000 0.150 0.000 0.839 395 D CB -0.088 40.816 40.800 0.173 0.000 0.963 395 D HN -0.129 nan 8.370 nan 0.000 0.506 396 S N 1.758 117.481 115.700 0.038 0.000 2.544 396 S HA 0.060 4.527 4.470 -0.005 0.000 0.290 396 S C -1.348 173.286 174.600 0.056 0.000 1.276 396 S CA -0.824 57.399 58.200 0.039 0.000 1.075 396 S CB 1.405 64.607 63.200 0.002 0.000 0.849 396 S HN -0.022 nan 8.310 nan 0.000 0.494 397 P HA -0.131 nan 4.420 nan 0.000 0.226 397 P C 1.339 178.673 177.300 0.057 0.000 1.146 397 P CA 1.195 64.327 63.100 0.054 0.000 0.773 397 P CB -0.337 31.396 31.700 0.055 0.000 0.772 398 S N -0.491 115.275 115.700 0.110 0.000 2.447 398 S HA -0.043 4.424 4.470 -0.005 0.000 0.233 398 S C 1.834 176.471 174.600 0.062 0.000 1.006 398 S CA 0.526 58.803 58.200 0.128 0.000 0.957 398 S CB -1.300 62.064 63.200 0.274 0.000 0.773 398 S HN 0.160 nan 8.310 nan 0.000 0.507 399 L N 1.015 122.236 121.223 -0.003 0.000 2.591 399 L HA 0.282 4.619 4.340 -0.005 0.000 0.228 399 L C 1.948 178.716 176.870 -0.169 0.000 1.133 399 L CA 0.307 55.084 54.840 -0.104 0.000 0.880 399 L CB -0.988 40.980 42.059 -0.152 0.000 1.033 399 L HN 0.563 nan 8.230 nan 0.000 0.450 400 G N 0.433 109.179 108.800 -0.091 0.000 2.200 400 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.267 400 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.267 400 G C 1.056 175.877 174.900 -0.133 0.000 0.993 400 G CA 0.489 45.530 45.100 -0.098 0.000 0.701 400 G HN 0.675 nan 8.290 nan 0.000 0.524 401 G N -1.603 107.106 108.800 -0.151 0.000 2.176 401 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.253 401 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.253 401 G C 1.366 176.115 174.900 -0.252 0.000 0.979 401 G CA 1.004 46.020 45.100 -0.140 0.000 0.641 401 G HN 0.715 nan 8.290 nan 0.000 0.530 402 M N 0.623 119.967 119.600 -0.426 0.000 2.146 402 M HA -0.157 4.320 4.480 -0.005 0.000 0.256 402 M C 2.749 178.664 176.300 -0.642 0.000 1.075 402 M CA 2.244 57.155 55.300 -0.648 0.000 1.082 402 M CB -1.360 30.473 32.600 -1.278 0.000 1.355 402 M HN 0.900 nan 8.290 nan 0.000 0.402 403 A N -1.428 121.010 122.820 -0.638 0.000 2.239 403 A HA -0.069 4.248 4.320 -0.005 0.000 0.209 403 A C 0.241 177.604 177.584 -0.368 0.000 1.171 403 A CA 0.592 52.394 52.037 -0.392 0.000 0.768 403 A CB -0.839 17.945 19.000 -0.360 0.000 0.790 403 A HN 0.660 nan 8.150 nan 0.000 0.478 404 H N -1.450 117.541 119.070 -0.132 0.000 2.716 404 H HA 0.512 5.066 4.556 -0.005 0.000 0.260 404 H C 0.506 175.772 175.328 -0.103 0.000 1.280 404 H CA -0.102 55.885 56.048 -0.102 0.000 1.506 404 H CB 0.851 30.573 29.762 -0.066 0.000 1.514 404 H HN 0.439 nan 8.280 nan 0.000 0.502 405 G N 1.578 110.378 108.800 -0.000 0.000 2.364 405 G HA2 0.025 3.982 3.960 -0.005 0.000 0.286 405 G HA3 0.025 3.982 3.960 -0.005 0.000 0.286 405 G C -1.998 172.790 174.900 -0.188 0.000 1.241 405 G CA -0.819 44.221 45.100 -0.101 0.000 0.887 405 G HN 0.166 nan 8.290 nan 0.000 0.484 406 P HA 0.092 nan 4.420 nan 0.000 0.216 406 P C 1.115 178.227 177.300 -0.314 0.000 1.150 406 P CA 1.321 64.056 63.100 -0.609 0.000 0.837 406 P CB 0.145 30.994 31.700 -1.418 0.000 0.786 407 c N -1.933 116.627 118.600 -0.066 0.000 2.760 407 c HA 0.398 4.965 4.570 -0.005 0.000 0.293 407 c C 2.360 176.497 174.090 0.079 0.000 1.383 407 c CA -0.346 56.011 56.329 0.048 0.000 1.771 407 c CB -0.936 41.669 42.510 0.160 0.000 2.353 407 c HN 0.277 nan 8.230 nan 0.000 0.578 408 G N 1.225 110.036 108.800 0.019 0.000 2.469 408 G HA2 -0.253 3.703 3.960 -0.005 0.000 0.219 408 G HA3 -0.253 3.703 3.960 -0.005 0.000 0.219 408 G C 1.476 176.360 174.900 -0.027 0.000 1.150 408 G CA 1.271 46.370 45.100 -0.002 0.000 0.763 408 G HN 0.495 nan 8.290 nan 0.000 0.561 409 E N 0.589 120.767 120.200 -0.038 0.000 2.031 409 E HA -0.048 4.299 4.350 -0.005 0.000 0.193 409 E C 2.565 179.157 176.600 -0.014 0.000 0.994 409 E CA 1.268 57.638 56.400 -0.049 0.000 0.800 409 E CB -0.254 29.436 29.700 -0.016 0.000 0.752 409 E HN 0.426 nan 8.360 nan 0.000 0.447 410 E N -0.232 119.978 120.200 0.017 0.000 2.070 410 E HA -0.189 4.158 4.350 -0.005 0.000 0.197 410 E C 1.827 178.433 176.600 0.009 0.000 1.004 410 E CA 1.292 57.704 56.400 0.020 0.000 0.805 410 E CB -0.521 29.129 29.700 -0.084 0.000 0.744 410 E HN 0.314 nan 8.360 nan 0.000 0.451 411 F N 1.744 121.638 119.950 -0.093 0.000 2.069 411 F HA -0.258 4.267 4.527 -0.004 0.000 0.298 411 F C 1.797 177.582 175.800 -0.024 0.000 1.113 411 F CA 1.796 59.758 58.000 -0.064 0.000 1.214 411 F CB -0.147 38.837 39.000 -0.028 0.000 0.978 411 F HN -0.136 nan 8.300 nan 0.000 0.474 412 K N -0.199 120.098 120.400 -0.172 0.000 2.059 412 K HA -0.255 4.062 4.320 -0.005 0.000 0.212 412 K C 2.463 179.036 176.600 -0.044 0.000 1.050 412 K CA 1.810 57.870 56.287 -0.380 0.000 0.927 412 K CB -0.775 31.322 32.500 -0.672 0.000 0.714 412 K HN 0.327 nan 8.250 nan 0.000 0.447 413 S N 0.218 115.902 115.700 -0.026 0.000 2.368 413 S HA -0.149 4.318 4.470 -0.005 0.000 0.225 413 S C 2.015 176.659 174.600 0.074 0.000 1.030 413 S CA 1.309 59.543 58.200 0.057 0.000 0.999 413 S CB -0.149 63.088 63.200 0.062 0.000 0.844 413 S HN 0.408 nan 8.310 nan 0.000 0.459 414 A N 0.167 122.990 122.820 0.004 0.000 1.898 414 A HA 0.112 4.429 4.320 -0.005 0.000 0.214 414 A C 1.935 179.559 177.584 0.066 0.000 1.183 414 A CA 1.186 53.267 52.037 0.073 0.000 0.622 414 A CB -0.939 17.947 19.000 -0.191 0.000 0.824 414 A HN 0.636 nan 8.150 nan 0.000 0.444 415 F N 2.133 121.866 119.950 -0.362 0.000 2.075 415 F HA -0.212 4.312 4.527 -0.004 0.000 0.297 415 F C 2.815 178.570 175.800 -0.075 0.000 1.113 415 F CA 2.232 60.047 58.000 -0.307 0.000 1.218 415 F CB -0.453 38.136 39.000 -0.684 0.000 0.984 415 F HN 0.311 nan 8.300 nan 0.000 0.472 416 S N -0.628 115.099 115.700 0.045 0.000 2.383 416 S HA -0.309 4.157 4.470 -0.005 0.000 0.229 416 S C 2.364 176.834 174.600 -0.217 0.000 1.030 416 S CA 1.187 59.279 58.200 -0.179 0.000 1.002 416 S CB -1.818 61.520 63.200 0.231 0.000 0.829 416 S HN 0.646 nan 8.310 nan 0.000 0.467 417 c N 0.842 119.450 118.600 0.013 0.000 2.429 417 c HA 0.017 4.583 4.570 -0.005 0.000 0.277 417 c C 2.359 176.431 174.090 -0.029 0.000 1.262 417 c CA 0.945 57.307 56.329 0.056 0.000 1.733 417 c CB -1.836 40.743 42.510 0.115 0.000 2.010 417 c HN 0.665 nan 8.230 nan 0.000 0.483 418 F N 0.392 120.249 119.950 -0.156 0.000 2.259 418 F HA 0.064 4.587 4.527 -0.008 0.000 0.298 418 F C 2.062 177.642 175.800 -0.367 0.000 1.088 418 F CA 1.595 59.480 58.000 -0.191 0.000 1.358 418 F CB -0.523 38.477 39.000 -0.001 0.000 1.040 418 F HN 0.058 nan 8.300 nan 0.000 0.505 419 V N -0.588 118.827 119.914 -0.832 0.000 2.719 419 V HA -0.218 3.899 4.120 -0.005 0.000 0.252 419 V C 1.327 176.791 176.094 -1.049 0.000 1.065 419 V CA 1.532 63.114 62.300 -1.196 0.000 1.086 419 V CB -0.576 30.287 31.823 -1.601 0.000 0.700 419 V HN 0.478 nan 8.190 nan 0.000 0.467 420 Y N -1.042 118.909 120.300 -0.582 0.000 2.458 420 Y HA 0.285 4.831 4.550 -0.007 0.000 0.256 420 Y C 1.548 177.285 175.900 -0.271 0.000 1.159 420 Y CA -0.125 57.758 58.100 -0.362 0.000 1.261 420 Y CB 0.571 38.895 38.460 -0.226 0.000 1.119 420 Y HN 0.149 nan 8.280 nan 0.000 0.524 421 S N 1.194 116.764 115.700 -0.217 0.000 2.549 421 S HA 0.030 4.497 4.470 -0.005 0.000 0.283 421 S C 0.607 175.102 174.600 -0.175 0.000 1.320 421 S CA 0.015 58.102 58.200 -0.188 0.000 1.058 421 S CB 0.511 63.561 63.200 -0.250 0.000 0.882 421 S HN 0.480 nan 8.310 nan 0.000 0.498 422 E N 1.945 122.080 120.200 -0.109 0.000 2.810 422 E HA 0.286 4.633 4.350 -0.005 0.000 0.214 422 E C 0.188 176.748 176.600 -0.066 0.000 0.980 422 E CA -0.355 55.995 56.400 -0.084 0.000 1.159 422 E CB 0.970 30.639 29.700 -0.051 0.000 1.047 422 E HN 0.698 nan 8.360 nan 0.000 0.484 423 A N 1.708 124.476 122.820 -0.087 0.000 2.267 423 A HA 0.356 4.672 4.320 -0.005 0.000 0.271 423 A C -0.095 177.439 177.584 -0.083 0.000 1.131 423 A CA -0.277 51.714 52.037 -0.076 0.000 0.818 423 A CB 0.286 19.185 19.000 -0.169 0.000 1.118 423 A HN 0.138 nan 8.150 nan 0.000 0.501 424 E N 0.021 120.184 120.200 -0.062 0.000 2.279 424 E HA 0.483 4.830 4.350 -0.005 0.000 0.252 424 E C -2.939 173.638 176.600 -0.039 0.000 0.894 424 E CA -1.922 54.464 56.400 -0.023 0.000 0.785 424 E CB 1.282 31.009 29.700 0.045 0.000 1.237 424 E HN 0.394 nan 8.360 nan 0.000 0.418 425 P HA 0.063 nan 4.420 nan 0.000 0.277 425 P C -0.363 176.874 177.300 -0.105 0.000 1.240 425 P CA -0.672 62.390 63.100 -0.063 0.000 0.798 425 P CB 1.002 32.688 31.700 -0.025 0.000 0.979 426 K N 1.100 121.459 120.400 -0.068 0.000 2.578 426 K HA -0.032 4.285 4.320 -0.005 0.000 0.279 426 K C 1.177 177.769 176.600 -0.014 0.000 0.983 426 K CA 1.407 57.638 56.287 -0.093 0.000 1.078 426 K CB -0.824 31.595 32.500 -0.135 0.000 0.852 426 K HN 0.825 nan 8.250 nan 0.000 0.490 427 G N 3.731 112.487 108.800 -0.073 0.000 2.189 427 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.267 427 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.267 427 G C 0.518 175.271 174.900 -0.245 0.000 0.975 427 G CA 0.335 45.416 45.100 -0.031 0.000 0.644 427 G HN 0.680 nan 8.290 nan 0.000 0.537 428 I N 1.950 122.337 120.570 -0.305 0.000 2.916 428 I HA 0.064 4.231 4.170 -0.005 0.000 0.267 428 I C 1.959 177.831 176.117 -0.409 0.000 1.263 428 I CA 1.589 62.631 61.300 -0.429 0.000 1.471 428 I CB -0.083 37.494 38.000 -0.705 0.000 1.089 428 I HN 0.403 nan 8.210 nan 0.000 0.468 429 D N -1.729 118.488 120.400 -0.305 0.000 2.349 429 D HA -0.013 4.623 4.640 -0.005 0.000 0.214 429 D C 1.360 177.589 176.300 -0.118 0.000 1.063 429 D CA 0.281 54.192 54.000 -0.149 0.000 0.847 429 D CB -0.696 40.056 40.800 -0.080 0.000 0.933 429 D HN 0.354 nan 8.370 nan 0.000 0.513 430 c N 0.669 119.143 118.600 -0.209 0.000 2.974 430 c HA 0.260 4.827 4.570 -0.005 0.000 0.282 430 c C 2.477 176.394 174.090 -0.289 0.000 1.292 430 c CA -0.510 55.697 56.329 -0.203 0.000 1.710 430 c CB -0.805 41.570 42.510 -0.225 0.000 2.036 430 c HN 0.133 nan 8.230 nan 0.000 0.629 431 V N 1.672 121.426 119.914 -0.266 0.000 2.220 431 V HA -0.285 3.832 4.120 -0.005 0.000 0.250 431 V C 2.834 178.926 176.094 -0.003 0.000 1.056 431 V CA 2.456 64.651 62.300 -0.176 0.000 1.016 431 V CB -0.536 31.232 31.823 -0.092 0.000 0.639 431 V HN 0.590 nan 8.190 nan 0.000 0.446 432 E N 0.392 120.601 120.200 0.014 0.000 2.147 432 E HA -0.288 4.059 4.350 -0.005 0.000 0.199 432 E C 2.212 178.874 176.600 0.104 0.000 1.005 432 E CA 1.831 58.262 56.400 0.051 0.000 0.810 432 E CB -0.144 29.569 29.700 0.021 0.000 0.736 432 E HN 0.622 nan 8.360 nan 0.000 0.460 433 K N -0.951 119.524 120.400 0.126 0.000 2.217 433 K HA -0.053 4.264 4.320 -0.005 0.000 0.202 433 K C 2.129 178.908 176.600 0.298 0.000 1.051 433 K CA 0.889 57.294 56.287 0.196 0.000 0.952 433 K CB -0.124 32.490 32.500 0.190 0.000 0.736 433 K HN 0.193 nan 8.250 nan 0.000 0.453 434 F N 0.574 120.512 119.950 -0.021 0.000 2.367 434 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 434 F C 2.652 178.406 175.800 -0.076 0.000 1.094 434 F CA 0.171 58.136 58.000 -0.058 0.000 1.409 434 F CB 0.270 39.240 39.000 -0.051 0.000 1.064 434 F HN 0.028 nan 8.300 nan 0.000 0.528 435 Q N -0.052 119.847 119.800 0.165 0.000 2.137 435 Q HA -0.204 4.133 4.340 -0.005 0.000 0.198 435 Q C 1.894 177.916 176.000 0.036 0.000 0.960 435 Q CA 1.683 57.531 55.803 0.075 0.000 0.847 435 Q CB -0.416 28.372 28.738 0.082 0.000 0.915 435 Q HN 0.402 nan 8.270 nan 0.000 0.448 436 H N -0.333 118.719 119.070 -0.031 0.000 2.387 436 H HA -0.067 4.486 4.556 -0.004 0.000 0.299 436 H C 1.849 177.092 175.328 -0.141 0.000 1.090 436 H CA 2.102 58.116 56.048 -0.057 0.000 1.332 436 H CB -0.123 29.624 29.762 -0.024 0.000 1.386 436 H HN 0.385 nan 8.280 nan 0.000 0.516 437 M N -0.434 119.049 119.600 -0.195 0.000 2.132 437 M HA -0.190 4.287 4.480 -0.005 0.000 0.263 437 M C 2.200 177.998 176.300 -0.836 0.000 1.065 437 M CA 1.989 56.999 55.300 -0.483 0.000 1.122 437 M CB 0.036 32.360 32.600 -0.461 0.000 1.365 437 M HN 0.298 nan 8.290 nan 0.000 0.411 438 Q N 0.945 120.392 119.800 -0.590 0.000 2.079 438 Q HA -0.184 4.153 4.340 -0.005 0.000 0.200 438 Q C 1.371 177.201 176.000 -0.284 0.000 0.974 438 Q CA 2.259 57.768 55.803 -0.489 0.000 0.840 438 Q CB -0.279 28.351 28.738 -0.180 0.000 0.898 438 Q HN 0.567 nan 8.270 nan 0.000 0.430 439 D N -0.862 119.409 120.400 -0.215 0.000 2.218 439 D HA -0.152 4.485 4.640 -0.005 0.000 0.204 439 D C 1.730 177.944 176.300 -0.144 0.000 0.976 439 D CA 1.070 54.989 54.000 -0.136 0.000 0.853 439 D CB -0.415 40.318 40.800 -0.111 0.000 0.939 439 D HN 0.360 nan 8.370 nan 0.000 0.481 440 c N -0.390 118.067 118.600 -0.237 0.000 2.485 440 c HA 0.058 4.625 4.570 -0.005 0.000 0.277 440 c C 2.583 176.724 174.090 0.085 0.000 1.376 440 c CA -0.210 56.061 56.329 -0.097 0.000 1.759 440 c CB -1.587 40.821 42.510 -0.170 0.000 1.970 440 c HN 0.254 nan 8.230 nan 0.000 0.509 441 F N 0.578 120.383 119.950 -0.240 0.000 2.234 441 F HA -0.073 4.453 4.527 -0.003 0.000 0.299 441 F C 2.634 178.394 175.800 -0.066 0.000 1.087 441 F CA 0.756 58.500 58.000 -0.428 0.000 1.340 441 F CB -0.257 38.451 39.000 -0.486 0.000 1.031 441 F HN 0.158 nan 8.300 nan 0.000 0.500 442 R N 0.209 120.787 120.500 0.130 0.000 2.280 442 R HA -0.094 4.243 4.340 -0.005 0.000 0.207 442 R C 1.799 178.093 176.300 -0.010 0.000 1.043 442 R CA 0.606 56.747 56.100 0.068 0.000 1.006 442 R CB -0.111 30.203 30.300 0.025 0.000 0.885 442 R HN 0.179 nan 8.270 nan 0.000 0.467 443 K N -0.449 119.900 120.400 -0.085 0.000 2.361 443 K HA 0.008 4.325 4.320 -0.005 0.000 0.196 443 K C -0.383 175.748 176.600 -0.782 0.000 1.039 443 K CA 0.645 56.667 56.287 -0.441 0.000 1.001 443 K CB 0.564 32.722 32.500 -0.570 0.000 0.795 443 K HN 0.116 nan 8.250 nan 0.000 0.495 444 Y N -0.171 120.241 120.300 0.186 0.000 2.470 444 Y HA 0.214 4.760 4.550 -0.006 0.000 0.352 444 Y C -2.048 174.056 175.900 0.339 0.000 0.967 444 Y CA -2.099 56.151 58.100 0.249 0.000 1.121 444 Y CB 0.953 39.552 38.460 0.232 0.000 1.149 444 Y HN 0.022 nan 8.280 nan 0.000 0.641 445 P HA -0.230 nan 4.420 nan 0.000 0.218 445 P C 1.185 178.584 177.300 0.164 0.000 1.148 445 P CA 1.770 64.997 63.100 0.211 0.000 0.822 445 P CB 0.502 32.267 31.700 0.107 0.000 0.784 446 E N -0.181 120.099 120.200 0.134 0.000 2.204 446 E HA -0.215 4.132 4.350 -0.005 0.000 0.194 446 E C 1.900 178.480 176.600 -0.033 0.000 0.989 446 E CA 1.225 57.650 56.400 0.041 0.000 0.824 446 E CB -1.489 28.226 29.700 0.025 0.000 0.756 446 E HN 0.421 nan 8.360 nan 0.000 0.477 447 H N -0.615 118.415 119.070 -0.066 0.000 2.436 447 H HA 0.043 4.596 4.556 -0.005 0.000 0.294 447 H C 0.055 175.012 175.328 -0.620 0.000 1.048 447 H CA 0.842 56.675 56.048 -0.359 0.000 1.353 447 H CB 0.245 29.714 29.762 -0.488 0.000 1.414 447 H HN 0.147 nan 8.280 nan 0.000 0.536 448 Y N -1.246 119.058 120.300 0.007 0.000 2.446 448 Y HA 0.467 5.015 4.550 -0.003 0.000 0.338 448 Y C 0.511 176.337 175.900 -0.123 0.000 1.055 448 Y CA -0.601 57.403 58.100 -0.159 0.000 1.101 448 Y CB 1.755 39.993 38.460 -0.369 0.000 1.221 448 Y HN -0.063 nan 8.280 nan 0.000 0.460 449 A N 0.812 123.630 122.820 -0.002 0.000 2.609 449 A HA 0.318 4.635 4.320 -0.005 0.000 0.286 449 A C 0.518 178.094 177.584 -0.014 0.000 1.138 449 A CA -0.259 51.772 52.037 -0.011 0.000 0.960 449 A CB -0.114 18.864 19.000 -0.036 0.000 1.208 449 A HN 0.740 nan 8.150 nan 0.000 0.541 450 E N 0.166 120.340 120.200 -0.044 0.000 2.445 450 E HA 0.071 4.418 4.350 -0.005 0.000 0.189 450 E C 1.176 177.797 176.600 0.034 0.000 1.069 450 E CA 0.448 56.819 56.400 -0.049 0.000 0.871 450 E CB 0.110 29.673 29.700 -0.229 0.000 0.991 450 E HN 0.741 nan 8.360 nan 0.000 0.481 451 Q N -0.463 119.362 119.800 0.043 0.000 2.245 451 Q HA 0.177 4.514 4.340 -0.005 0.000 0.236 451 Q C 0.264 176.296 176.000 0.054 0.000 0.842 451 Q CA -0.301 55.548 55.803 0.075 0.000 0.945 451 Q CB 0.620 29.412 28.738 0.090 0.000 1.122 451 Q HN 0.122 nan 8.270 nan 0.000 0.506 452 L N 3.678 124.923 121.223 0.037 0.000 2.717 452 L HA -0.001 4.336 4.340 -0.005 0.000 0.281 452 L C -0.283 176.605 176.870 0.030 0.000 1.329 452 L CA 1.571 56.427 54.840 0.027 0.000 1.202 452 L CB -1.699 40.369 42.059 0.015 0.000 1.425 452 L HN 0.268 nan 8.230 nan 0.000 0.438 453 K N 0.000 120.421 120.400 0.035 0.000 2.780 453 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 453 K CA 0.000 56.308 56.287 0.035 0.000 0.838 453 K CB 0.000 32.523 32.500 0.039 0.000 1.064 453 K HN 0.000 nan 8.250 nan 0.000 0.543