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 2f13_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPVLQKESV FQSGAHAYRI PALLYLPGQQ SLLAFAEQRA XXXXXXAELI DATA SEQUENCE VLRRGDYDAP THQVQWQAQE VVAQARLDGH RSMNPCPLYD AQTGTLFLFF DATA SEQUENCE IAIPGQXXXX XXXXXRANVT RLCQVTSTDH GRTWSSPRDL TDAAIGPAYR DATA SEQUENCE EWSTFAVGPG HCLQLNDRAR SLVVPAYAYR KLHPIQRPIP SAFCFLSHDH DATA SEQUENCE GRTWARGHFV AQDTLECQVA EVEXXEQRVV TLNARSHLRA RVQAQSTNDG DATA SEQUENCE LDFQESQLVK KLVEPPPQGC QGSVISFPSP RXXXXXXAQW LLYTHPTHSW DATA SEQUENCE QRADLGAYLN PRPPAPEAWS EPVLLAKGSC AYSDLQSMGT GPDGSPLFGC DATA SEQUENCE LYEANDYEEI VFLMFTLKQA FPAE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.531 174.600 -0.115 0.000 1.055 3 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 3 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 4 L N 4.552 125.677 121.223 -0.163 0.000 2.628 4 L HA 0.348 4.688 4.340 0.001 0.000 0.274 4 L C -1.905 174.884 176.870 -0.135 0.000 1.209 4 L CA -0.264 54.470 54.840 -0.176 0.000 0.930 4 L CB -0.004 41.888 42.059 -0.278 0.000 1.183 4 L HN 0.473 nan 8.230 nan 0.000 0.492 5 P HA 0.194 nan 4.420 nan 0.000 0.276 5 P C -0.927 176.351 177.300 -0.037 0.000 1.235 5 P CA -0.181 62.887 63.100 -0.053 0.000 0.772 5 P CB 1.104 32.782 31.700 -0.037 0.000 0.871 6 V N 1.184 121.092 119.914 -0.010 0.000 3.158 6 V HA 0.360 4.481 4.120 0.001 0.000 0.315 6 V C 1.480 177.604 176.094 0.049 0.000 1.148 6 V CA -0.860 61.466 62.300 0.042 0.000 1.042 6 V CB 1.312 33.169 31.823 0.057 0.000 1.101 6 V HN 0.326 nan 8.190 nan 0.000 0.448 7 L N -0.227 121.038 121.223 0.071 0.000 2.156 7 L HA 0.242 4.583 4.340 0.001 0.000 0.208 7 L C 1.148 178.088 176.870 0.117 0.000 1.095 7 L CA 1.388 56.273 54.840 0.075 0.000 0.770 7 L CB -0.133 41.978 42.059 0.086 0.000 0.914 7 L HN 0.933 nan 8.230 nan 0.000 0.439 8 Q N -0.087 119.775 119.800 0.103 0.000 2.479 8 Q HA 0.320 4.660 4.340 0.001 0.000 0.276 8 Q C -1.485 174.563 176.000 0.081 0.000 0.989 8 Q CA -0.713 55.167 55.803 0.129 0.000 0.864 8 Q CB 2.191 31.068 28.738 0.231 0.000 1.444 8 Q HN -0.063 nan 8.270 nan 0.000 0.388 9 K N 2.647 123.112 120.400 0.107 0.000 2.687 9 K HA 0.328 4.648 4.320 0.001 0.000 0.249 9 K C -1.949 174.717 176.600 0.111 0.000 0.994 9 K CA -0.176 56.164 56.287 0.087 0.000 0.913 9 K CB 1.573 34.112 32.500 0.065 0.000 1.202 9 K HN 0.666 nan 8.250 nan 0.000 0.460 10 E N 2.242 122.527 120.200 0.142 0.000 2.292 10 E HA 0.284 4.634 4.350 0.001 0.000 0.272 10 E C -1.278 175.325 176.600 0.005 0.000 0.881 10 E CA -0.699 55.765 56.400 0.106 0.000 0.754 10 E CB 1.870 31.689 29.700 0.199 0.000 1.201 10 E HN 0.462 nan 8.360 nan 0.000 0.425 11 S N 2.224 117.891 115.700 -0.056 0.000 2.481 11 S HA 0.081 4.551 4.470 0.001 0.000 0.276 11 S C 0.950 175.409 174.600 -0.235 0.000 1.247 11 S CA -0.396 57.728 58.200 -0.127 0.000 1.053 11 S CB 0.936 64.082 63.200 -0.091 0.000 0.925 11 S HN 0.484 nan 8.310 nan 0.000 0.491 12 V N 0.365 120.049 119.914 -0.383 0.000 3.661 12 V HA 0.528 4.649 4.120 0.001 0.000 0.271 12 V C -0.318 175.198 176.094 -0.965 0.000 1.315 12 V CA 0.262 62.110 62.300 -0.753 0.000 1.072 12 V CB -0.589 30.524 31.823 -1.184 0.000 0.830 12 V HN 0.567 nan 8.190 nan 0.000 0.443 13 F N 1.592 121.349 119.950 -0.321 0.000 2.596 13 F HA 0.767 5.295 4.527 0.001 0.000 0.311 13 F C -0.413 175.262 175.800 -0.209 0.000 1.116 13 F CA -0.834 56.929 58.000 -0.395 0.000 0.957 13 F CB 2.156 40.906 39.000 -0.416 0.000 1.250 13 F HN 0.277 nan 8.300 nan 0.000 0.444 14 Q N 0.516 120.345 119.800 0.049 0.000 2.435 14 Q HA 0.595 4.936 4.340 0.001 0.000 0.282 14 Q C -1.580 174.592 176.000 0.287 0.000 1.020 14 Q CA -1.088 54.801 55.803 0.143 0.000 0.820 14 Q CB 1.982 30.750 28.738 0.050 0.000 1.436 14 Q HN 0.447 nan 8.270 nan 0.000 0.395 15 S N 0.388 116.227 115.700 0.231 0.000 2.546 15 S HA 0.491 4.961 4.470 0.001 0.000 0.290 15 S C 0.118 174.816 174.600 0.163 0.000 1.290 15 S CA 0.595 58.914 58.200 0.199 0.000 1.069 15 S CB 0.719 63.983 63.200 0.107 0.000 0.846 15 S HN 0.775 nan 8.310 nan 0.000 0.495 16 G N 1.197 110.098 108.800 0.168 0.000 3.535 16 G HA2 0.490 4.451 3.960 0.001 0.000 0.169 16 G HA3 0.490 4.451 3.960 0.001 0.000 0.169 16 G C 0.765 175.703 174.900 0.063 0.000 1.241 16 G CA 0.101 45.275 45.100 0.123 0.000 1.334 16 G HN 0.692 nan 8.290 nan 0.000 0.717 17 A N -0.512 122.355 122.820 0.079 0.000 2.014 17 A HA 0.365 4.686 4.320 0.001 0.000 0.218 17 A C 0.996 178.390 177.584 -0.317 0.000 1.163 17 A CA 1.497 53.484 52.037 -0.083 0.000 0.652 17 A CB -0.449 18.543 19.000 -0.014 0.000 0.808 17 A HN 0.595 nan 8.150 nan 0.000 0.449 18 H N -3.105 115.942 119.070 -0.038 0.000 2.908 18 H HA 0.724 5.280 4.556 0.001 0.000 0.350 18 H C -0.213 174.932 175.328 -0.304 0.000 1.217 18 H CA -0.161 55.760 56.048 -0.212 0.000 1.168 18 H CB 1.557 31.100 29.762 -0.365 0.000 1.891 18 H HN 0.254 nan 8.280 nan 0.000 0.566 19 A N 0.614 123.261 122.820 -0.288 0.000 2.340 19 A HA 0.665 4.985 4.320 0.001 0.000 0.331 19 A C -1.617 175.632 177.584 -0.558 0.000 1.140 19 A CA -0.497 51.388 52.037 -0.253 0.000 0.801 19 A CB 0.460 19.382 19.000 -0.129 0.000 1.234 19 A HN 0.573 nan 8.150 nan 0.000 0.469 20 Y N 0.618 120.908 120.300 -0.017 0.000 2.391 20 Y HA 0.712 5.263 4.550 0.001 0.000 0.341 20 Y C 0.588 176.432 175.900 -0.092 0.000 0.965 20 Y CA -0.386 57.654 58.100 -0.101 0.000 1.067 20 Y CB 2.062 40.441 38.460 -0.136 0.000 1.199 20 Y HN 0.769 nan 8.280 nan 0.000 0.450 21 R N 1.917 122.403 120.500 -0.023 0.000 2.766 21 R HA 0.551 4.892 4.340 0.001 0.000 0.270 21 R C -1.479 174.776 176.300 -0.075 0.000 1.035 21 R CA -1.150 54.919 56.100 -0.051 0.000 0.911 21 R CB 2.080 32.292 30.300 -0.147 0.000 1.243 21 R HN 0.633 nan 8.270 nan 0.000 0.460 22 I N 0.352 120.877 120.570 -0.075 0.000 7.141 22 I HA -0.140 4.031 4.170 0.001 0.000 0.126 22 I C -2.319 173.854 176.117 0.094 0.000 1.833 22 I CA -0.141 61.167 61.300 0.014 0.000 2.047 22 I CB -2.005 35.985 38.000 -0.018 0.000 3.597 22 I HN 0.506 nan 8.210 nan 0.000 0.172 23 P HA 0.555 nan 4.420 nan 0.000 0.276 23 P C -0.458 177.000 177.300 0.263 0.000 1.244 23 P CA -0.190 63.025 63.100 0.192 0.000 0.801 23 P CB 2.230 34.062 31.700 0.219 0.000 1.006 24 A N 1.956 124.970 122.820 0.323 0.000 2.488 24 A HA 0.587 4.908 4.320 0.001 0.000 0.295 24 A C -1.724 176.155 177.584 0.493 0.000 1.045 24 A CA -0.536 51.733 52.037 0.386 0.000 0.703 24 A CB 1.047 20.241 19.000 0.324 0.000 1.271 24 A HN 0.488 nan 8.150 nan 0.000 0.400 25 L N 2.170 123.676 121.223 0.471 0.000 2.346 25 L HA 0.917 5.258 4.340 0.001 0.000 0.274 25 L C -1.493 175.658 176.870 0.468 0.000 1.007 25 L CA -0.774 54.342 54.840 0.460 0.000 0.818 25 L CB 1.770 44.076 42.059 0.411 0.000 1.284 25 L HN 0.735 nan 8.230 nan 0.000 0.424 26 L N 4.685 126.188 121.223 0.466 0.000 2.438 26 L HA 0.477 4.818 4.340 0.001 0.000 0.270 26 L C -1.758 175.318 176.870 0.344 0.000 0.972 26 L CA -0.303 54.801 54.840 0.440 0.000 0.831 26 L CB 1.585 43.973 42.059 0.548 0.000 1.273 26 L HN 0.609 nan 8.230 nan 0.000 0.405 27 Y N 5.228 125.628 120.300 0.166 0.000 2.323 27 Y HA 0.658 5.208 4.550 0.001 0.000 0.331 27 Y C -1.045 174.832 175.900 -0.039 0.000 1.092 27 Y CA -0.816 57.316 58.100 0.055 0.000 1.150 27 Y CB 1.214 39.697 38.460 0.037 0.000 1.200 27 Y HN 0.535 nan 8.280 nan 0.000 0.472 28 L N 9.779 130.478 121.223 -0.874 0.000 2.335 28 L HA 0.322 4.662 4.340 0.001 0.000 0.268 28 L C -1.615 174.556 176.870 -1.166 0.000 1.037 28 L CA -1.844 52.468 54.840 -0.881 0.000 0.895 28 L CB 1.085 42.810 42.059 -0.557 0.000 1.266 28 L HN 0.567 nan 8.230 nan 0.000 0.439 29 P HA -0.262 nan 4.420 nan 0.000 0.216 29 P C 1.338 178.457 177.300 -0.302 0.000 1.151 29 P CA 1.973 64.779 63.100 -0.490 0.000 0.953 29 P CB 0.152 31.781 31.700 -0.118 0.000 0.789 30 G N -1.174 107.471 108.800 -0.258 0.000 2.882 30 G HA2 -0.139 3.821 3.960 0.001 0.000 0.206 30 G HA3 -0.139 3.821 3.960 0.001 0.000 0.206 30 G C 1.292 176.059 174.900 -0.221 0.000 1.155 30 G CA 0.221 45.222 45.100 -0.165 0.000 0.800 30 G HN 0.332 nan 8.290 nan 0.000 0.524 31 Q N -0.702 118.897 119.800 -0.334 0.000 2.189 31 Q HA 0.111 4.451 4.340 0.001 0.000 0.223 31 Q C 0.699 176.559 176.000 -0.233 0.000 0.828 31 Q CA -0.060 55.548 55.803 -0.325 0.000 0.967 31 Q CB 0.435 28.890 28.738 -0.471 0.000 1.139 31 Q HN 0.650 nan 8.270 nan 0.000 0.497 32 Q N 0.525 120.217 119.800 -0.180 0.000 2.461 32 Q HA -0.171 4.169 4.340 0.001 0.000 0.273 32 Q C -0.289 175.702 176.000 -0.016 0.000 1.163 32 Q CA 0.954 56.767 55.803 0.017 0.000 0.929 32 Q CB -1.601 27.141 28.738 0.007 0.000 1.334 32 Q HN 0.171 nan 8.270 nan 0.000 0.499 33 S N -0.613 114.971 115.700 -0.192 0.000 2.599 33 S HA 0.853 5.323 4.470 0.001 0.000 0.287 33 S C -0.919 173.574 174.600 -0.179 0.000 1.105 33 S CA -0.848 57.235 58.200 -0.195 0.000 0.899 33 S CB 1.517 64.578 63.200 -0.232 0.000 1.100 33 S HN 0.281 nan 8.310 nan 0.000 0.482 34 L N 2.619 123.742 121.223 -0.166 0.000 2.354 34 L HA 0.649 4.990 4.340 0.001 0.000 0.264 34 L C -1.157 175.727 176.870 0.023 0.000 1.008 34 L CA -0.818 54.008 54.840 -0.025 0.000 0.819 34 L CB 1.932 43.978 42.059 -0.021 0.000 1.339 34 L HN 0.535 nan 8.230 nan 0.000 0.420 35 L N 2.266 123.576 121.223 0.145 0.000 2.349 35 L HA 0.684 5.025 4.340 0.001 0.000 0.278 35 L C -0.301 176.605 176.870 0.059 0.000 0.996 35 L CA -0.560 54.309 54.840 0.049 0.000 0.825 35 L CB 1.872 43.920 42.059 -0.018 0.000 1.243 35 L HN 0.655 nan 8.230 nan 0.000 0.412 36 A N 4.160 127.000 122.820 0.033 0.000 2.258 36 A HA 0.786 5.106 4.320 0.001 0.000 0.316 36 A C -0.987 176.613 177.584 0.028 0.000 1.279 36 A CA -0.250 51.833 52.037 0.077 0.000 0.876 36 A CB 0.205 19.115 19.000 -0.150 0.000 1.170 36 A HN 0.512 nan 8.150 nan 0.000 0.520 37 F N 1.451 121.543 119.950 0.237 0.000 2.483 37 F HA 0.798 5.325 4.527 0.001 0.000 0.329 37 F C 0.644 176.404 175.800 -0.067 0.000 1.064 37 F CA 0.055 58.117 58.000 0.104 0.000 0.986 37 F CB 2.300 41.350 39.000 0.084 0.000 1.218 37 F HN 0.782 nan 8.300 nan 0.000 0.484 38 A N 0.853 123.642 122.820 -0.051 0.000 2.601 38 A HA 0.562 4.883 4.320 0.001 0.000 0.291 38 A C -1.527 175.962 177.584 -0.158 0.000 1.075 38 A CA -0.931 50.956 52.037 -0.250 0.000 0.671 38 A CB 1.133 19.626 19.000 -0.845 0.000 1.277 38 A HN 0.699 nan 8.150 nan 0.000 0.417 39 E N 0.697 120.823 120.200 -0.123 0.000 2.283 39 E HA 0.350 4.700 4.350 0.001 0.000 0.278 39 E C -0.579 175.931 176.600 -0.150 0.000 1.027 39 E CA -0.320 56.009 56.400 -0.117 0.000 0.843 39 E CB 1.378 31.012 29.700 -0.110 0.000 1.062 39 E HN 0.504 nan 8.360 nan 0.000 0.401 40 Q N 3.859 123.547 119.800 -0.187 0.000 2.372 40 Q HA 0.229 4.570 4.340 0.001 0.000 0.259 40 Q C -0.908 174.919 176.000 -0.289 0.000 0.993 40 Q CA -0.500 55.085 55.803 -0.364 0.000 0.854 40 Q CB 0.673 29.236 28.738 -0.293 0.000 1.231 40 Q HN 0.388 nan 8.270 nan 0.000 0.462 41 R N 1.654 121.973 120.500 -0.302 0.000 2.540 41 R HA 0.630 4.970 4.340 0.001 0.000 0.287 41 R C -0.246 176.017 176.300 -0.062 0.000 0.980 41 R CA -0.448 55.557 56.100 -0.158 0.000 0.966 41 R CB 1.502 31.704 30.300 -0.163 0.000 1.106 41 R HN 0.656 nan 8.270 nan 0.000 0.480 50 E N 1.829 121.983 120.200 -0.076 0.000 2.001 50 E HA 0.105 4.455 4.350 0.001 0.000 0.195 50 E C 0.469 177.018 176.600 -0.083 0.000 1.002 50 E CA 1.937 58.299 56.400 -0.062 0.000 0.819 50 E CB -0.006 29.663 29.700 -0.051 0.000 0.769 50 E HN 0.725 nan 8.360 nan 0.000 0.454 51 L N -0.666 120.485 121.223 -0.121 0.000 2.277 51 L HA 0.487 4.828 4.340 0.001 0.000 0.254 51 L C -0.567 176.206 176.870 -0.163 0.000 1.044 51 L CA -1.077 53.674 54.840 -0.149 0.000 0.842 51 L CB 1.736 43.711 42.059 -0.141 0.000 1.422 51 L HN -0.035 nan 8.230 nan 0.000 0.422 52 I N 1.751 122.203 120.570 -0.197 0.000 2.362 52 I HA 0.385 4.555 4.170 0.001 0.000 0.289 52 I C -0.264 175.799 176.117 -0.091 0.000 0.994 52 I CA -0.784 60.418 61.300 -0.163 0.000 1.158 52 I CB 1.854 39.698 38.000 -0.261 0.000 1.315 52 I HN 0.251 nan 8.210 nan 0.000 0.451 53 V N 4.825 124.724 119.914 -0.025 0.000 3.093 53 V HA 0.766 4.886 4.120 0.001 0.000 0.320 53 V C -0.762 175.395 176.094 0.106 0.000 1.093 53 V CA -0.756 61.569 62.300 0.042 0.000 1.016 53 V CB 2.091 33.974 31.823 0.100 0.000 1.096 53 V HN 0.609 nan 8.190 nan 0.000 0.452 54 L N 1.389 122.687 121.223 0.125 0.000 2.466 54 L HA 0.786 5.127 4.340 0.001 0.000 0.258 54 L C -0.765 176.146 176.870 0.068 0.000 0.973 54 L CA -0.513 54.351 54.840 0.040 0.000 0.826 54 L CB 2.311 44.328 42.059 -0.071 0.000 1.372 54 L HN 0.860 nan 8.230 nan 0.000 0.409 55 R N 2.979 123.489 120.500 0.016 0.000 2.538 55 R HA 0.524 4.864 4.340 0.001 0.000 0.292 55 R C -1.142 175.255 176.300 0.163 0.000 1.008 55 R CA -0.881 55.234 56.100 0.025 0.000 0.896 55 R CB 2.460 32.644 30.300 -0.193 0.000 1.187 55 R HN 0.655 nan 8.270 nan 0.000 0.440 56 R N 1.162 121.747 120.500 0.141 0.000 2.349 56 R HA 0.497 4.837 4.340 0.001 0.000 0.299 56 R C -0.661 175.628 176.300 -0.019 0.000 1.027 56 R CA -0.286 55.854 56.100 0.068 0.000 0.958 56 R CB 1.423 31.723 30.300 -0.001 0.000 1.047 56 R HN 0.796 nan 8.270 nan 0.000 0.468 57 G N 2.716 111.280 108.800 -0.393 0.000 2.643 57 G HA2 0.285 4.246 3.960 0.001 0.000 0.305 57 G HA3 0.285 4.246 3.960 0.001 0.000 0.305 57 G C -1.486 173.037 174.900 -0.628 0.000 1.387 57 G CA -0.567 43.944 45.100 -0.981 0.000 0.982 57 G HN 0.586 nan 8.290 nan 0.000 0.501 58 D N 0.737 120.858 120.400 -0.465 0.000 2.256 58 D HA 0.219 4.859 4.640 0.001 0.000 0.240 58 D C -0.964 175.220 176.300 -0.193 0.000 1.062 58 D CA -0.170 53.672 54.000 -0.264 0.000 0.832 58 D CB 2.275 42.959 40.800 -0.195 0.000 1.135 58 D HN 0.326 nan 8.370 nan 0.000 0.484 59 Y N 1.741 121.911 120.300 -0.216 0.000 2.350 59 Y HA 0.263 4.813 4.550 0.001 0.000 0.340 59 Y C -0.610 175.238 175.900 -0.087 0.000 1.006 59 Y CA -0.925 57.095 58.100 -0.133 0.000 1.166 59 Y CB 0.821 39.253 38.460 -0.048 0.000 1.168 59 Y HN 0.177 nan 8.280 nan 0.000 0.502 60 D N 4.896 124.974 120.400 -0.537 0.000 2.427 60 D HA 0.477 5.118 4.640 0.001 0.000 0.226 60 D C 0.576 176.407 176.300 -0.781 0.000 1.076 60 D CA 0.177 53.843 54.000 -0.556 0.000 0.849 60 D CB 1.396 42.025 40.800 -0.286 0.000 1.052 60 D HN 0.716 nan 8.370 nan 0.000 0.515 61 A N 5.213 127.498 122.820 -0.890 0.000 1.858 61 A HA -0.027 4.293 4.320 0.001 0.000 0.216 61 A C -0.445 176.951 177.584 -0.313 0.000 1.190 61 A CA 1.026 52.739 52.037 -0.541 0.000 0.617 61 A CB -1.310 17.525 19.000 -0.275 0.000 0.827 61 A HN 0.565 nan 8.150 nan 0.000 0.443 62 P HA -0.169 nan 4.420 nan 0.000 0.217 62 P C 1.398 178.378 177.300 -0.534 0.000 1.151 62 P CA 2.251 65.153 63.100 -0.329 0.000 0.849 62 P CB -0.224 31.347 31.700 -0.215 0.000 0.787 63 T N -6.396 107.905 114.554 -0.421 0.000 3.086 63 T HA 0.034 4.384 4.350 0.001 0.000 0.250 63 T C 0.311 174.869 174.700 -0.237 0.000 1.074 63 T CA -0.201 61.700 62.100 -0.332 0.000 0.988 63 T CB -0.887 67.884 68.868 -0.161 0.000 0.988 63 T HN 0.173 nan 8.240 nan 0.000 0.530 64 H N 1.349 120.425 119.070 0.010 0.000 2.741 64 H HA -0.094 4.462 4.556 0.001 0.000 0.305 64 H C -0.456 174.989 175.328 0.195 0.000 1.169 64 H CA 0.946 57.074 56.048 0.133 0.000 1.144 64 H CB -2.071 27.753 29.762 0.104 0.000 1.397 64 H HN 0.544 nan 8.280 nan 0.000 0.409 65 Q N -0.483 119.454 119.800 0.227 0.000 2.379 65 Q HA 0.573 4.913 4.340 0.001 0.000 0.278 65 Q C -0.128 175.995 176.000 0.204 0.000 1.068 65 Q CA -0.849 55.090 55.803 0.228 0.000 0.816 65 Q CB 3.300 32.111 28.738 0.121 0.000 1.387 65 Q HN 0.063 nan 8.270 nan 0.000 0.413 66 V N 1.683 121.706 119.914 0.182 0.000 2.435 66 V HA 0.296 4.417 4.120 0.001 0.000 0.290 66 V C -0.207 175.725 176.094 -0.270 0.000 1.030 66 V CA -0.533 61.703 62.300 -0.106 0.000 0.881 66 V CB 1.704 33.312 31.823 -0.359 0.000 0.983 66 V HN 0.638 nan 8.190 nan 0.000 0.445 67 Q N 3.800 123.400 119.800 -0.333 0.000 2.340 67 Q HA 0.318 4.658 4.340 0.001 0.000 0.259 67 Q C -1.533 174.261 176.000 -0.344 0.000 0.964 67 Q CA -0.507 55.163 55.803 -0.222 0.000 0.900 67 Q CB 0.898 29.558 28.738 -0.130 0.000 1.228 67 Q HN 0.717 nan 8.270 nan 0.000 0.449 68 W N 3.039 124.276 121.300 -0.105 0.000 2.365 68 W HA 0.277 4.938 4.660 0.001 0.000 0.316 68 W C 0.290 176.734 176.519 -0.126 0.000 1.164 68 W CA -0.420 56.835 57.345 -0.150 0.000 1.204 68 W CB 0.885 30.218 29.460 -0.211 0.000 1.213 68 W HN 0.521 nan 8.180 nan 0.000 0.539 69 Q N 1.824 121.691 119.800 0.111 0.000 2.222 69 Q HA 0.616 4.956 4.340 0.001 0.000 0.211 69 Q C 0.171 176.190 176.000 0.032 0.000 1.013 69 Q CA -0.962 54.866 55.803 0.042 0.000 0.993 69 Q CB 0.606 29.351 28.738 0.011 0.000 1.151 69 Q HN 0.590 nan 8.270 nan 0.000 0.544 70 A N 0.956 123.781 122.820 0.009 0.000 2.498 70 A HA -0.028 4.293 4.320 0.001 0.000 0.239 70 A C -0.043 177.537 177.584 -0.006 0.000 1.068 70 A CA 0.007 52.040 52.037 -0.006 0.000 0.766 70 A CB 0.069 19.072 19.000 0.004 0.000 1.003 70 A HN 0.656 nan 8.150 nan 0.000 0.497 71 Q N 0.884 120.667 119.800 -0.028 0.000 2.337 71 Q HA 0.291 4.632 4.340 0.001 0.000 0.270 71 Q C -0.245 175.781 176.000 0.043 0.000 1.002 71 Q CA 0.402 56.206 55.803 0.001 0.000 0.888 71 Q CB 0.311 29.045 28.738 -0.008 0.000 1.222 71 Q HN 0.787 nan 8.270 nan 0.000 0.400 72 E N 1.428 121.669 120.200 0.068 0.000 2.331 72 E HA 0.412 4.763 4.350 0.001 0.000 0.275 72 E C -1.341 175.301 176.600 0.070 0.000 0.895 72 E CA -1.005 55.437 56.400 0.069 0.000 0.753 72 E CB 1.477 31.223 29.700 0.077 0.000 1.216 72 E HN 0.329 nan 8.360 nan 0.000 0.434 73 V N 2.369 122.309 119.914 0.044 0.000 2.637 73 V HA 0.038 4.159 4.120 0.001 0.000 0.296 73 V C 0.163 176.257 176.094 -0.001 0.000 1.046 73 V CA -0.524 61.779 62.300 0.006 0.000 1.066 73 V CB 1.389 33.200 31.823 -0.021 0.000 0.968 73 V HN 0.601 nan 8.190 nan 0.000 0.483 74 V N 6.121 125.988 119.914 -0.078 0.000 2.276 74 V HA 0.151 4.271 4.120 0.001 0.000 0.249 74 V C 1.384 177.362 176.094 -0.194 0.000 1.160 74 V CA 0.560 62.742 62.300 -0.197 0.000 1.042 74 V CB -0.137 31.417 31.823 -0.447 0.000 1.224 74 V HN 1.101 nan 8.190 nan 0.000 0.496 75 A N 3.859 126.639 122.820 -0.066 0.000 1.903 75 A HA -0.218 4.102 4.320 0.001 0.000 0.219 75 A C 2.085 179.632 177.584 -0.062 0.000 1.191 75 A CA 1.600 53.611 52.037 -0.043 0.000 0.638 75 A CB -0.252 18.761 19.000 0.020 0.000 0.823 75 A HN 0.668 nan 8.150 nan 0.000 0.451 76 Q N -0.511 119.265 119.800 -0.041 0.000 2.291 76 Q HA 0.070 4.410 4.340 0.001 0.000 0.205 76 Q C 1.386 177.342 176.000 -0.074 0.000 0.970 76 Q CA 0.946 56.744 55.803 -0.009 0.000 0.876 76 Q CB -0.793 28.001 28.738 0.093 0.000 0.935 76 Q HN 0.619 nan 8.270 nan 0.000 0.455 77 A N 2.486 125.131 122.820 -0.292 0.000 3.051 77 A HA 0.245 4.565 4.320 0.001 0.000 0.257 77 A C 0.114 177.317 177.584 -0.635 0.000 1.785 77 A CA -0.226 51.423 52.037 -0.648 0.000 1.420 77 A CB -0.916 17.465 19.000 -1.032 0.000 1.063 77 A HN 0.307 nan 8.150 nan 0.000 0.630 78 R N -0.712 119.731 120.500 -0.095 0.000 2.690 78 R HA 0.673 5.014 4.340 0.001 0.000 0.269 78 R C -2.015 174.349 176.300 0.107 0.000 1.037 78 R CA -0.958 55.157 56.100 0.025 0.000 0.877 78 R CB 0.860 31.129 30.300 -0.051 0.000 1.255 78 R HN 0.107 nan 8.270 nan 0.000 0.467 79 L N 1.356 122.627 121.223 0.081 0.000 2.341 79 L HA 0.355 4.695 4.340 0.001 0.000 0.278 79 L C -0.529 176.361 176.870 0.032 0.000 1.005 79 L CA -1.054 53.762 54.840 -0.041 0.000 0.818 79 L CB 1.958 43.830 42.059 -0.313 0.000 1.259 79 L HN 0.766 nan 8.230 nan 0.000 0.418 80 D N 2.233 122.660 120.400 0.044 0.000 2.586 80 D HA 0.198 4.838 4.640 0.001 0.000 0.234 80 D C 1.143 177.589 176.300 0.243 0.000 1.132 80 D CA 1.836 55.898 54.000 0.103 0.000 0.860 80 D CB 0.558 41.398 40.800 0.067 0.000 1.159 80 D HN 0.788 nan 8.370 nan 0.000 0.490 81 G N 2.495 111.407 108.800 0.185 0.000 2.143 81 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 81 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 81 G C -0.196 174.768 174.900 0.106 0.000 0.991 81 G CA 0.439 45.625 45.100 0.143 0.000 0.689 81 G HN 0.727 nan 8.290 nan 0.000 0.522 82 H N -1.385 117.696 119.070 0.018 0.000 2.865 82 H HA 0.804 5.360 4.556 0.001 0.000 0.372 82 H C 0.209 175.545 175.328 0.015 0.000 1.173 82 H CA -0.862 55.199 56.048 0.022 0.000 1.147 82 H CB 1.044 30.832 29.762 0.043 0.000 1.805 82 H HN 0.200 nan 8.280 nan 0.000 0.553 83 R N 0.314 120.886 120.500 0.120 0.000 2.368 83 R HA 0.571 4.911 4.340 0.001 0.000 0.302 83 R C -0.544 175.806 176.300 0.083 0.000 1.002 83 R CA -0.441 55.691 56.100 0.054 0.000 0.929 83 R CB 1.199 31.503 30.300 0.007 0.000 1.073 83 R HN 0.521 nan 8.270 nan 0.000 0.464 84 S N 3.562 119.280 115.700 0.030 0.000 2.525 84 S HA 0.721 5.191 4.470 0.001 0.000 0.290 84 S C -0.265 174.337 174.600 0.003 0.000 1.152 84 S CA -0.784 57.442 58.200 0.043 0.000 1.072 84 S CB 0.895 63.975 63.200 -0.200 0.000 1.027 84 S HN 0.594 nan 8.310 nan 0.000 0.500 85 M N 0.750 120.395 119.600 0.076 0.000 2.880 85 M HA 0.558 5.039 4.480 0.001 0.000 0.269 85 M C -1.165 175.183 176.300 0.080 0.000 1.248 85 M CA -0.801 54.518 55.300 0.032 0.000 0.821 85 M CB 1.149 33.754 32.600 0.008 0.000 1.650 85 M HN 0.561 nan 8.290 nan 0.000 0.479 86 N N 1.011 119.747 118.700 0.060 0.000 2.681 86 N HA -0.080 4.660 4.740 0.001 0.000 0.259 86 N C -2.619 172.953 175.510 0.103 0.000 1.066 86 N CA 0.223 53.331 53.050 0.095 0.000 0.717 86 N CB -0.995 37.551 38.487 0.099 0.000 0.885 86 N HN 0.536 nan 8.380 nan 0.000 0.547 87 P HA 0.117 nan 4.420 nan 0.000 0.271 87 P C -0.338 176.970 177.300 0.014 0.000 1.220 87 P CA 0.071 63.155 63.100 -0.026 0.000 0.768 87 P CB 0.674 32.306 31.700 -0.113 0.000 0.848 88 C N 6.539 125.863 119.300 0.040 0.000 2.534 88 C HA 0.385 4.845 4.460 0.001 0.000 0.309 88 C C -2.041 173.049 174.990 0.167 0.000 1.072 88 C CA -1.655 57.446 59.018 0.137 0.000 1.441 88 C CB 1.316 29.180 27.740 0.206 0.000 1.906 88 C HN 0.500 nan 8.230 nan 0.000 0.429 89 P HA 0.631 nan 4.420 nan 0.000 0.282 89 P C -1.156 176.376 177.300 0.386 0.000 1.259 89 P CA -0.336 62.866 63.100 0.170 0.000 0.826 89 P CB 2.042 33.818 31.700 0.127 0.000 1.064 90 L N 2.525 124.022 121.223 0.456 0.000 2.513 90 L HA 0.471 4.812 4.340 0.001 0.000 0.261 90 L C -1.907 175.298 176.870 0.559 0.000 0.945 90 L CA -1.036 54.105 54.840 0.502 0.000 0.848 90 L CB 1.796 44.155 42.059 0.501 0.000 1.334 90 L HN 0.332 nan 8.230 nan 0.000 0.407 91 Y N 4.056 124.588 120.300 0.386 0.000 2.334 91 Y HA 0.504 5.054 4.550 0.001 0.000 0.336 91 Y C -0.629 175.466 175.900 0.325 0.000 0.960 91 Y CA -0.689 57.614 58.100 0.338 0.000 1.164 91 Y CB 0.951 39.563 38.460 0.254 0.000 1.155 91 Y HN 0.698 nan 8.280 nan 0.000 0.478 92 D N 5.093 125.339 120.400 -0.257 0.000 2.339 92 D HA 0.236 4.876 4.640 0.001 0.000 0.241 92 D C 0.614 176.464 176.300 -0.749 0.000 1.183 92 D CA 0.390 54.238 54.000 -0.253 0.000 0.859 92 D CB 1.687 42.602 40.800 0.190 0.000 1.067 92 D HN 0.859 nan 8.370 nan 0.000 0.484 93 A N 4.410 126.849 122.820 -0.634 0.000 2.119 93 A HA -0.122 4.198 4.320 0.001 0.000 0.217 93 A C 1.893 179.428 177.584 -0.081 0.000 1.153 93 A CA 0.766 52.598 52.037 -0.342 0.000 0.692 93 A CB -0.048 18.967 19.000 0.025 0.000 0.799 93 A HN 0.565 nan 8.150 nan 0.000 0.458 94 Q N -0.505 119.258 119.800 -0.062 0.000 2.049 94 Q HA -0.103 4.237 4.340 0.001 0.000 0.198 94 Q C 2.186 178.132 176.000 -0.090 0.000 0.971 94 Q CA 2.167 57.951 55.803 -0.032 0.000 0.833 94 Q CB -0.179 28.571 28.738 0.021 0.000 0.896 94 Q HN 0.813 nan 8.270 nan 0.000 0.434 95 T N -5.105 109.378 114.554 -0.119 0.000 2.990 95 T HA 0.294 4.645 4.350 0.001 0.000 0.249 95 T C 1.214 175.893 174.700 -0.035 0.000 1.039 95 T CA 0.757 62.798 62.100 -0.100 0.000 1.036 95 T CB 0.693 69.485 68.868 -0.127 0.000 0.994 95 T HN 0.355 nan 8.240 nan 0.000 0.489 96 G N 1.327 110.118 108.800 -0.015 0.000 2.137 96 G HA2 -0.202 3.758 3.960 0.001 0.000 0.237 96 G HA3 -0.202 3.758 3.960 0.001 0.000 0.237 96 G C 0.039 174.988 174.900 0.082 0.000 1.002 96 G CA 0.143 45.313 45.100 0.118 0.000 0.702 96 G HN 0.729 nan 8.290 nan 0.000 0.515 97 T N 0.586 115.147 114.554 0.011 0.000 2.837 97 T HA 0.600 4.951 4.350 0.001 0.000 0.285 97 T C 0.287 174.996 174.700 0.015 0.000 0.984 97 T CA -0.374 61.684 62.100 -0.070 0.000 1.049 97 T CB 2.188 70.943 68.868 -0.189 0.000 0.947 97 T HN 0.426 nan 8.240 nan 0.000 0.472 98 L N 3.666 124.859 121.223 -0.050 0.000 2.289 98 L HA 0.633 4.974 4.340 0.001 0.000 0.285 98 L C -1.405 175.471 176.870 0.010 0.000 1.049 98 L CA -0.735 54.186 54.840 0.136 0.000 0.804 98 L CB 0.471 42.601 42.059 0.117 0.000 1.195 98 L HN 0.575 nan 8.230 nan 0.000 0.428 99 F N 4.969 125.043 119.950 0.207 0.000 2.508 99 F HA 0.507 5.034 4.527 0.001 0.000 0.325 99 F C -0.450 175.299 175.800 -0.084 0.000 1.090 99 F CA -0.674 57.327 58.000 0.002 0.000 0.945 99 F CB 1.966 40.901 39.000 -0.109 0.000 1.156 99 F HN 0.239 nan 8.300 nan 0.000 0.463 100 L N 4.524 125.681 121.223 -0.110 0.000 2.427 100 L HA 0.566 4.907 4.340 0.001 0.000 0.264 100 L C -1.691 175.019 176.870 -0.267 0.000 0.989 100 L CA -0.340 54.371 54.840 -0.215 0.000 0.865 100 L CB 0.206 42.048 42.059 -0.361 0.000 1.209 100 L HN 0.337 nan 8.230 nan 0.000 0.430 101 F N 5.553 125.562 119.950 0.097 0.000 2.379 101 F HA 0.750 5.278 4.527 0.001 0.000 0.332 101 F C 0.120 175.974 175.800 0.090 0.000 1.096 101 F CA -0.234 57.764 58.000 -0.003 0.000 1.105 101 F CB 1.250 40.184 39.000 -0.111 0.000 1.189 101 F HN 0.452 nan 8.300 nan 0.000 0.515 102 F N 0.335 120.312 119.950 0.045 0.000 2.773 102 F HA 0.694 5.221 4.527 0.001 0.000 0.314 102 F C -2.139 173.647 175.800 -0.024 0.000 1.160 102 F CA -1.537 56.452 58.000 -0.020 0.000 0.920 102 F CB 0.835 39.782 39.000 -0.087 0.000 1.323 102 F HN 0.081 nan 8.300 nan 0.000 0.457 103 I N 2.263 122.916 120.570 0.138 0.000 2.412 103 I HA 0.692 4.862 4.170 0.001 0.000 0.296 103 I C -0.225 175.968 176.117 0.126 0.000 0.987 103 I CA -0.992 60.301 61.300 -0.012 0.000 1.180 103 I CB 1.196 39.136 38.000 -0.102 0.000 1.340 103 I HN 0.928 nan 8.210 nan 0.000 0.455 104 A N 7.823 130.674 122.820 0.052 0.000 2.330 104 A HA 0.855 5.176 4.320 0.001 0.000 0.313 104 A C -0.670 177.021 177.584 0.178 0.000 1.124 104 A CA -0.460 51.671 52.037 0.156 0.000 0.774 104 A CB 1.027 20.098 19.000 0.119 0.000 1.198 104 A HN 0.612 nan 8.150 nan 0.000 0.465 105 I N 2.604 123.285 120.570 0.185 0.000 2.608 105 I HA 0.348 4.519 4.170 0.001 0.000 0.295 105 I C -2.480 173.626 176.117 -0.018 0.000 1.049 105 I CA -2.557 58.810 61.300 0.112 0.000 1.063 105 I CB 2.713 40.720 38.000 0.011 0.000 1.248 105 I HN 0.376 nan 8.210 nan 0.000 0.424 106 P HA -0.075 nan 4.420 nan 0.000 0.264 106 P C 1.019 178.175 177.300 -0.240 0.000 1.173 106 P CA 0.455 63.264 63.100 -0.484 0.000 0.761 106 P CB 0.577 32.104 31.700 -0.288 0.000 0.794 107 G N 2.486 111.150 108.800 -0.227 0.000 2.606 107 G HA2 -0.253 3.708 3.960 0.001 0.000 0.223 107 G HA3 -0.253 3.708 3.960 0.001 0.000 0.223 107 G C 0.581 175.433 174.900 -0.081 0.000 1.106 107 G CA 0.792 45.828 45.100 -0.106 0.000 0.745 107 G HN 0.510 nan 8.290 nan 0.000 0.597 119 A N 1.322 124.154 122.820 0.020 0.000 2.371 119 A HA 0.355 4.676 4.320 0.001 0.000 0.257 119 A C -0.160 177.444 177.584 0.032 0.000 1.089 119 A CA -0.403 51.654 52.037 0.032 0.000 0.794 119 A CB 0.509 19.538 19.000 0.048 0.000 1.029 119 A HN 0.423 nan 8.150 nan 0.000 0.488 120 N N 1.033 119.740 118.700 0.011 0.000 2.411 120 N HA 0.256 4.996 4.740 0.001 0.000 0.259 120 N C 0.228 175.821 175.510 0.138 0.000 1.103 120 N CA 0.216 53.244 53.050 -0.036 0.000 0.954 120 N CB 1.044 39.291 38.487 -0.400 0.000 1.085 120 N HN 0.647 nan 8.380 nan 0.000 0.485 121 V N 0.236 120.248 119.914 0.163 0.000 3.166 121 V HA 0.355 4.475 4.120 0.001 0.000 0.332 121 V C 0.353 176.592 176.094 0.242 0.000 1.434 121 V CA -0.435 62.002 62.300 0.227 0.000 1.121 121 V CB -0.387 31.508 31.823 0.119 0.000 1.062 121 V HN 0.410 nan 8.190 nan 0.000 0.489 122 T N 3.589 118.290 114.554 0.244 0.000 2.897 122 T HA 0.565 4.916 4.350 0.001 0.000 0.294 122 T C -0.027 174.857 174.700 0.306 0.000 1.004 122 T CA -0.196 61.972 62.100 0.114 0.000 1.106 122 T CB 0.938 69.666 68.868 -0.233 0.000 0.949 122 T HN 0.519 nan 8.240 nan 0.000 0.520 123 R N 1.780 122.364 120.500 0.141 0.000 2.670 123 R HA 0.550 4.890 4.340 0.001 0.000 0.289 123 R C -1.226 175.127 176.300 0.088 0.000 0.965 123 R CA -1.116 55.090 56.100 0.176 0.000 0.899 123 R CB 1.767 32.090 30.300 0.037 0.000 1.173 123 R HN 0.360 nan 8.270 nan 0.000 0.456 124 L N 2.021 123.335 121.223 0.153 0.000 2.275 124 L HA 0.418 4.758 4.340 0.001 0.000 0.288 124 L C -1.034 175.671 176.870 -0.275 0.000 1.046 124 L CA -0.136 54.683 54.840 -0.035 0.000 0.805 124 L CB 0.950 42.957 42.059 -0.087 0.000 1.193 124 L HN 0.690 nan 8.230 nan 0.000 0.426 125 C N 3.834 122.827 119.300 -0.511 0.000 2.848 125 C HA 0.765 5.225 4.460 0.001 0.000 0.317 125 C C -0.541 174.108 174.990 -0.568 0.000 1.260 125 C CA -0.705 57.900 59.018 -0.687 0.000 1.656 125 C CB 1.896 28.874 27.740 -1.270 0.000 2.174 125 C HN 0.836 nan 8.230 nan 0.000 0.479 126 Q N 1.019 120.633 119.800 -0.310 0.000 2.284 126 Q HA 0.701 5.042 4.340 0.001 0.000 0.269 126 Q C -1.702 174.311 176.000 0.022 0.000 1.026 126 Q CA -0.331 55.398 55.803 -0.125 0.000 0.831 126 Q CB 2.084 30.844 28.738 0.037 0.000 1.322 126 Q HN 0.800 nan 8.270 nan 0.000 0.419 127 V N -0.017 119.940 119.914 0.071 0.000 2.914 127 V HA 0.899 5.019 4.120 0.001 0.000 0.314 127 V C -0.382 175.827 176.094 0.192 0.000 1.084 127 V CA -0.383 62.016 62.300 0.164 0.000 0.963 127 V CB 1.526 33.464 31.823 0.191 0.000 1.025 127 V HN 0.888 nan 8.190 nan 0.000 0.432 128 T N -0.500 114.169 114.554 0.192 0.000 2.906 128 T HA 0.796 5.146 4.350 0.001 0.000 0.295 128 T C -0.428 174.267 174.700 -0.009 0.000 1.075 128 T CA -0.513 61.596 62.100 0.013 0.000 1.005 128 T CB 1.757 70.449 68.868 -0.293 0.000 1.136 128 T HN 1.288 nan 8.240 nan 0.000 0.498 129 S N 0.009 115.544 115.700 -0.274 0.000 2.547 129 S HA 0.576 5.047 4.470 0.001 0.000 0.281 129 S C 0.624 175.002 174.600 -0.371 0.000 1.118 129 S CA -0.203 57.693 58.200 -0.506 0.000 0.947 129 S CB 1.471 63.960 63.200 -1.184 0.000 1.053 129 S HN 1.090 nan 8.310 nan 0.000 0.482 130 T N -0.244 114.116 114.554 -0.323 0.000 3.054 130 T HA 0.221 4.572 4.350 0.001 0.000 0.255 130 T C -0.008 174.469 174.700 -0.371 0.000 1.035 130 T CA 0.079 62.012 62.100 -0.279 0.000 0.941 130 T CB -0.327 68.420 68.868 -0.203 0.000 1.026 130 T HN 0.609 nan 8.240 nan 0.000 0.533 131 D N 0.614 120.766 120.400 -0.413 0.000 2.891 131 D HA 0.112 4.752 4.640 0.001 0.000 0.312 131 D C -0.020 176.031 176.300 -0.415 0.000 1.354 131 D CA -0.871 52.853 54.000 -0.459 0.000 0.838 131 D CB -0.913 39.720 40.800 -0.278 0.000 1.117 131 D HN 0.311 nan 8.370 nan 0.000 0.473 132 H N -0.010 118.958 119.070 -0.170 0.000 2.820 132 H HA -0.133 4.424 4.556 0.001 0.000 0.295 132 H C 1.475 176.696 175.328 -0.179 0.000 1.187 132 H CA 1.034 57.001 56.048 -0.136 0.000 1.144 132 H CB -1.730 27.971 29.762 -0.101 0.000 1.354 132 H HN 0.730 nan 8.280 nan 0.000 0.395 133 G N -0.757 107.841 108.800 -0.336 0.000 2.175 133 G HA2 -0.380 3.581 3.960 0.001 0.000 0.244 133 G HA3 -0.380 3.581 3.960 0.001 0.000 0.244 133 G C 1.363 176.079 174.900 -0.306 0.000 0.982 133 G CA 0.542 45.372 45.100 -0.449 0.000 0.641 133 G HN 0.552 nan 8.290 nan 0.000 0.527 134 R N 0.271 120.613 120.500 -0.264 0.000 2.073 134 R HA 0.161 4.501 4.340 0.001 0.000 0.229 134 R C 1.380 177.590 176.300 -0.149 0.000 1.120 134 R CA 1.673 57.698 56.100 -0.124 0.000 0.967 134 R CB -0.157 30.087 30.300 -0.093 0.000 0.862 134 R HN 0.673 nan 8.270 nan 0.000 0.436 135 T N -2.406 111.947 114.554 -0.335 0.000 2.900 135 T HA 0.495 4.845 4.350 0.001 0.000 0.295 135 T C -1.274 173.152 174.700 -0.457 0.000 1.044 135 T CA -0.969 60.999 62.100 -0.221 0.000 0.995 135 T CB 1.656 70.462 68.868 -0.103 0.000 1.072 135 T HN 0.136 nan 8.240 nan 0.000 0.473 136 W N 1.193 122.494 121.300 0.002 0.000 2.799 136 W HA 0.661 5.322 4.660 0.001 0.000 0.349 136 W C 0.658 177.172 176.519 -0.009 0.000 1.100 136 W CA -0.802 56.541 57.345 -0.003 0.000 1.174 136 W CB 1.649 31.118 29.460 0.015 0.000 1.427 136 W HN 0.979 nan 8.180 nan 0.000 0.547 137 S N 0.363 116.192 115.700 0.215 0.000 2.634 137 S HA 0.504 4.974 4.470 0.001 0.000 0.261 137 S C 0.326 175.011 174.600 0.143 0.000 1.271 137 S CA -0.661 57.611 58.200 0.121 0.000 0.985 137 S CB 0.614 63.858 63.200 0.072 0.000 0.968 137 S HN 0.518 nan 8.310 nan 0.000 0.568 138 S N 1.130 116.886 115.700 0.094 0.000 2.585 138 S HA 0.406 4.876 4.470 0.001 0.000 0.273 138 S C -2.382 172.273 174.600 0.092 0.000 1.339 138 S CA -1.118 57.133 58.200 0.085 0.000 1.028 138 S CB -0.252 62.982 63.200 0.058 0.000 0.906 138 S HN 0.754 nan 8.310 nan 0.000 0.528 139 P HA 0.173 nan 4.420 nan 0.000 0.269 139 P C -0.945 176.381 177.300 0.044 0.000 1.215 139 P CA -0.263 62.898 63.100 0.100 0.000 0.780 139 P CB 0.423 32.215 31.700 0.154 0.000 0.898 140 R N 1.401 121.912 120.500 0.019 0.000 2.360 140 R HA 0.241 4.581 4.340 0.001 0.000 0.318 140 R C -0.230 176.039 176.300 -0.053 0.000 0.950 140 R CA -0.632 55.474 56.100 0.010 0.000 0.837 140 R CB 1.031 31.369 30.300 0.064 0.000 1.165 140 R HN 0.443 nan 8.270 nan 0.000 0.458 141 D N 4.742 125.105 120.400 -0.062 0.000 2.352 141 D HA 0.051 4.692 4.640 0.001 0.000 0.245 141 D C 0.735 176.983 176.300 -0.086 0.000 1.224 141 D CA -0.034 53.905 54.000 -0.102 0.000 0.879 141 D CB 0.943 41.687 40.800 -0.094 0.000 1.057 141 D HN 0.517 nan 8.370 nan 0.000 0.491 142 L N 2.721 123.867 121.223 -0.127 0.000 2.558 142 L HA -0.019 4.321 4.340 0.001 0.000 0.225 142 L C 2.238 179.020 176.870 -0.147 0.000 1.128 142 L CA 0.016 54.778 54.840 -0.130 0.000 0.868 142 L CB -0.315 41.583 42.059 -0.269 0.000 1.006 142 L HN 0.305 nan 8.230 nan 0.000 0.454 143 T N 0.067 114.542 114.554 -0.131 0.000 2.564 143 T HA -0.294 4.057 4.350 0.001 0.000 0.264 143 T C 1.428 176.031 174.700 -0.163 0.000 1.100 143 T CA 2.183 64.216 62.100 -0.112 0.000 1.171 143 T CB -0.302 68.514 68.868 -0.087 0.000 0.863 143 T HN 0.396 nan 8.240 nan 0.000 0.430 144 D N 1.105 121.399 120.400 -0.177 0.000 2.097 144 D HA -0.016 4.625 4.640 0.001 0.000 0.195 144 D C 2.398 178.639 176.300 -0.100 0.000 0.989 144 D CA 1.390 55.286 54.000 -0.173 0.000 0.827 144 D CB -0.336 40.374 40.800 -0.149 0.000 0.966 144 D HN 0.462 nan 8.370 nan 0.000 0.456 145 A N 0.762 123.549 122.820 -0.055 0.000 2.014 145 A HA 0.134 4.455 4.320 0.001 0.000 0.218 145 A C 2.183 179.783 177.584 0.027 0.000 1.163 145 A CA 1.560 53.593 52.037 -0.007 0.000 0.652 145 A CB -0.159 18.857 19.000 0.026 0.000 0.808 145 A HN 0.234 nan 8.150 nan 0.000 0.449 146 A N -0.684 122.144 122.820 0.013 0.000 1.984 146 A HA 0.283 4.603 4.320 0.001 0.000 0.214 146 A C 1.933 179.596 177.584 0.133 0.000 1.173 146 A CA 1.071 53.157 52.037 0.081 0.000 0.673 146 A CB -0.213 18.721 19.000 -0.110 0.000 0.830 146 A HN 0.430 nan 8.150 nan 0.000 0.453 147 I N -1.875 118.705 120.570 0.017 0.000 3.039 147 I HA 0.264 4.435 4.170 0.001 0.000 0.270 147 I C 1.636 177.663 176.117 -0.150 0.000 1.150 147 I CA 0.688 61.949 61.300 -0.065 0.000 1.448 147 I CB -0.348 37.548 38.000 -0.173 0.000 1.197 147 I HN 0.469 nan 8.210 nan 0.000 0.450 148 G N 1.850 110.576 108.800 -0.124 0.000 2.569 148 G HA2 -0.260 3.700 3.960 0.001 0.000 0.259 148 G HA3 -0.260 3.700 3.960 0.001 0.000 0.259 148 G C -1.760 173.058 174.900 -0.136 0.000 1.263 148 G CA 0.008 45.040 45.100 -0.114 0.000 0.928 148 G HN 0.109 nan 8.290 nan 0.000 0.572 149 P HA -0.073 nan 4.420 nan 0.000 0.216 149 P C 2.309 179.507 177.300 -0.169 0.000 1.154 149 P CA 3.246 66.286 63.100 -0.100 0.000 0.865 149 P CB -0.332 31.327 31.700 -0.068 0.000 0.789 150 A N -1.574 121.087 122.820 -0.264 0.000 2.042 150 A HA -0.282 4.039 4.320 0.001 0.000 0.222 150 A C 2.148 179.194 177.584 -0.897 0.000 1.167 150 A CA 1.623 53.378 52.037 -0.471 0.000 0.649 150 A CB -1.951 16.770 19.000 -0.465 0.000 0.809 150 A HN 0.196 nan 8.150 nan 0.000 0.457 151 Y N 0.631 120.434 120.300 -0.828 0.000 2.102 151 Y HA -0.308 4.242 4.550 0.001 0.000 0.280 151 Y C 2.382 178.060 175.900 -0.370 0.000 1.178 151 Y CA 2.457 60.141 58.100 -0.693 0.000 1.146 151 Y CB -0.217 38.030 38.460 -0.357 0.000 0.968 151 Y HN 0.334 nan 8.280 nan 0.000 0.504 152 R N 0.035 120.456 120.500 -0.132 0.000 2.316 152 R HA -0.069 4.272 4.340 0.001 0.000 0.202 152 R C 1.456 177.709 176.300 -0.079 0.000 1.029 152 R CA 1.101 57.162 56.100 -0.065 0.000 1.018 152 R CB -0.135 30.175 30.300 0.016 0.000 0.888 152 R HN 0.504 nan 8.270 nan 0.000 0.471 153 E N -0.756 119.358 120.200 -0.143 0.000 2.479 153 E HA -0.017 4.333 4.350 0.001 0.000 0.193 153 E C -0.517 176.245 176.600 0.269 0.000 1.049 153 E CA 0.048 56.463 56.400 0.025 0.000 0.870 153 E CB 0.356 30.080 29.700 0.039 0.000 0.944 153 E HN 0.145 nan 8.360 nan 0.000 0.492 154 W N -0.016 121.247 121.300 -0.063 0.000 2.706 154 W HA 0.204 4.864 4.660 0.001 0.000 0.346 154 W C 1.294 177.784 176.519 -0.049 0.000 1.071 154 W CA -1.504 55.820 57.345 -0.034 0.000 1.206 154 W CB 0.803 30.259 29.460 -0.007 0.000 1.413 154 W HN -0.163 nan 8.180 nan 0.000 0.542 155 S N -0.553 115.293 115.700 0.245 0.000 2.439 155 S HA 0.169 4.639 4.470 0.001 0.000 0.224 155 S C 0.629 175.299 174.600 0.118 0.000 1.029 155 S CA 1.172 59.441 58.200 0.116 0.000 0.946 155 S CB 0.351 63.584 63.200 0.056 0.000 0.797 155 S HN 0.569 nan 8.310 nan 0.000 0.504 156 T N -0.263 114.431 114.554 0.233 0.000 2.663 156 T HA 0.537 4.887 4.350 0.001 0.000 0.305 156 T C -2.149 172.786 174.700 0.391 0.000 1.660 156 T CA -0.514 61.723 62.100 0.229 0.000 0.976 156 T CB 0.597 69.492 68.868 0.044 0.000 1.705 156 T HN 0.718 nan 8.240 nan 0.000 0.494 157 F N -0.604 119.410 119.950 0.107 0.000 2.877 157 F HA 0.941 5.468 4.527 0.001 0.000 0.319 157 F C -1.320 174.361 175.800 -0.200 0.000 1.174 157 F CA -0.586 57.371 58.000 -0.071 0.000 0.903 157 F CB 0.828 39.903 39.000 0.124 0.000 1.357 157 F HN 1.017 nan 8.300 nan 0.000 0.472 158 A N 0.364 122.971 122.820 -0.355 0.000 2.601 158 A HA 0.758 5.079 4.320 0.001 0.000 0.291 158 A C -1.669 175.837 177.584 -0.131 0.000 1.075 158 A CA -0.282 51.546 52.037 -0.349 0.000 0.671 158 A CB 1.168 19.925 19.000 -0.406 0.000 1.277 158 A HN 2.131 nan 8.150 nan 0.000 0.417 159 V N -0.785 119.132 119.914 0.004 0.000 2.715 159 V HA 0.925 5.046 4.120 0.001 0.000 0.310 159 V C 0.917 177.056 176.094 0.075 0.000 1.054 159 V CA 0.407 62.733 62.300 0.043 0.000 0.928 159 V CB 0.496 32.355 31.823 0.059 0.000 1.007 159 V HN 2.955 nan 8.190 nan 0.000 0.437 160 G N 3.880 112.716 108.800 0.060 0.000 2.622 160 G HA2 -0.206 3.755 3.960 0.001 0.000 0.307 160 G HA3 -0.206 3.755 3.960 0.001 0.000 0.307 160 G C -1.990 173.004 174.900 0.157 0.000 1.226 160 G CA 0.253 45.402 45.100 0.083 0.000 0.997 160 G HN 1.049 nan 8.290 nan 0.000 0.551 161 P HA 0.514 nan 4.420 nan 0.000 0.274 161 P C 0.478 177.867 177.300 0.149 0.000 1.246 161 P CA 1.566 64.769 63.100 0.172 0.000 0.795 161 P CB 1.106 32.946 31.700 0.234 0.000 1.006 162 G N 0.035 108.932 108.800 0.162 0.000 2.423 162 G HA2 -0.011 3.950 3.960 0.001 0.000 0.684 162 G HA3 -0.011 3.950 3.960 0.001 0.000 0.684 162 G C -0.552 174.444 174.900 0.160 0.000 1.309 162 G CA -0.651 44.567 45.100 0.196 0.000 0.950 162 G HN 1.031 nan 8.290 nan 0.000 0.587 163 H N -0.884 118.325 119.070 0.232 0.000 2.929 163 H HA 0.480 5.036 4.556 0.001 0.000 0.358 163 H C 0.660 176.126 175.328 0.230 0.000 1.111 163 H CA 0.740 56.941 56.048 0.256 0.000 1.409 163 H CB 0.051 29.984 29.762 0.286 0.000 1.373 163 H HN 0.710 nan 8.280 nan 0.000 0.610 164 C N 2.200 121.616 119.300 0.193 0.000 2.589 164 C HA 0.592 5.052 4.460 0.001 0.000 0.409 164 C C 0.424 175.549 174.990 0.224 0.000 1.851 164 C CA -0.710 58.387 59.018 0.131 0.000 1.823 164 C CB 0.964 28.829 27.740 0.209 0.000 1.985 164 C HN 0.796 nan 8.230 nan 0.000 0.472 165 L N 1.011 122.344 121.223 0.184 0.000 2.401 165 L HA 0.561 4.902 4.340 0.001 0.000 0.266 165 L C -0.788 176.180 176.870 0.164 0.000 0.991 165 L CA -0.022 54.940 54.840 0.204 0.000 0.818 165 L CB 1.632 43.795 42.059 0.172 0.000 1.321 165 L HN 0.798 nan 8.230 nan 0.000 0.413 166 Q N 4.057 123.957 119.800 0.166 0.000 2.327 166 Q HA 0.571 4.912 4.340 0.001 0.000 0.270 166 Q C -1.665 174.399 176.000 0.106 0.000 1.022 166 Q CA -0.620 55.251 55.803 0.114 0.000 0.773 166 Q CB 1.395 30.203 28.738 0.117 0.000 1.251 166 Q HN 0.785 nan 8.270 nan 0.000 0.457 167 L N 3.113 124.380 121.223 0.074 0.000 2.436 167 L HA 0.236 4.576 4.340 0.001 0.000 0.265 167 L C 1.195 178.102 176.870 0.063 0.000 1.168 167 L CA -0.543 54.340 54.840 0.070 0.000 0.815 167 L CB 0.432 42.523 42.059 0.054 0.000 1.109 167 L HN 0.772 nan 8.230 nan 0.000 0.462 168 N N 0.762 119.500 118.700 0.064 0.000 2.346 168 N HA -0.037 4.703 4.740 0.001 0.000 0.225 168 N C -0.180 175.354 175.510 0.040 0.000 1.144 168 N CA -0.407 52.678 53.050 0.059 0.000 0.837 168 N CB -0.483 38.042 38.487 0.064 0.000 1.069 168 N HN 0.645 nan 8.380 nan 0.000 0.487 169 D N 0.448 120.866 120.400 0.030 0.000 2.393 169 D HA 0.030 4.670 4.640 0.001 0.000 0.246 169 D C 1.042 177.348 176.300 0.010 0.000 1.275 169 D CA -0.412 53.596 54.000 0.013 0.000 0.979 169 D CB 1.100 41.902 40.800 0.004 0.000 1.101 169 D HN -0.012 nan 8.370 nan 0.000 0.505 170 R N -0.211 120.286 120.500 -0.005 0.000 2.091 170 R HA -0.106 4.234 4.340 0.001 0.000 0.238 170 R C 2.018 178.318 176.300 -0.000 0.000 1.136 170 R CA 1.890 57.989 56.100 -0.002 0.000 0.959 170 R CB -0.549 29.741 30.300 -0.016 0.000 0.856 170 R HN 0.585 nan 8.270 nan 0.000 0.437 171 A N 0.614 123.419 122.820 -0.024 0.000 2.208 171 A HA 0.013 4.334 4.320 0.001 0.000 0.209 171 A C 0.195 177.718 177.584 -0.102 0.000 1.161 171 A CA -0.029 51.978 52.037 -0.052 0.000 0.782 171 A CB 0.014 18.979 19.000 -0.059 0.000 0.816 171 A HN 0.247 nan 8.150 nan 0.000 0.477 172 R N 0.239 120.718 120.500 -0.034 0.000 3.333 172 R HA -0.116 4.224 4.340 0.001 0.000 0.256 172 R C -0.400 175.828 176.300 -0.120 0.000 1.010 172 R CA 0.735 56.824 56.100 -0.019 0.000 0.680 172 R CB -2.849 27.503 30.300 0.087 0.000 1.102 172 R HN 0.505 nan 8.270 nan 0.000 0.440 173 S N 0.716 116.366 115.700 -0.083 0.000 2.566 173 S HA 0.187 4.658 4.470 0.001 0.000 0.280 173 S C 1.075 175.597 174.600 -0.130 0.000 1.343 173 S CA -0.144 57.981 58.200 -0.125 0.000 1.036 173 S CB 0.835 64.057 63.200 0.038 0.000 0.866 173 S HN 0.246 nan 8.310 nan 0.000 0.526 174 L N 2.378 123.462 121.223 -0.231 0.000 2.309 174 L HA 0.573 4.914 4.340 0.001 0.000 0.282 174 L C -0.759 176.097 176.870 -0.023 0.000 1.036 174 L CA -0.793 53.974 54.840 -0.122 0.000 0.806 174 L CB 1.164 43.102 42.059 -0.202 0.000 1.220 174 L HN 0.305 nan 8.230 nan 0.000 0.429 175 V N 3.900 123.855 119.914 0.067 0.000 2.443 175 V HA 0.336 4.457 4.120 0.001 0.000 0.293 175 V C -0.163 175.970 176.094 0.065 0.000 1.021 175 V CA -0.609 61.747 62.300 0.094 0.000 0.848 175 V CB 2.099 33.978 31.823 0.095 0.000 0.998 175 V HN 0.436 nan 8.190 nan 0.000 0.424 176 V N 7.690 127.621 119.914 0.028 0.000 2.328 176 V HA 0.378 4.498 4.120 0.001 0.000 0.278 176 V C -2.003 174.035 176.094 -0.094 0.000 1.021 176 V CA -1.835 60.400 62.300 -0.109 0.000 0.838 176 V CB 1.748 33.322 31.823 -0.415 0.000 0.999 176 V HN 0.699 nan 8.190 nan 0.000 0.447 177 P HA 0.435 nan 4.420 nan 0.000 0.269 177 P C -0.444 176.718 177.300 -0.230 0.000 1.209 177 P CA 0.263 63.267 63.100 -0.160 0.000 0.776 177 P CB 1.693 33.329 31.700 -0.106 0.000 0.876 178 A N 2.483 125.049 122.820 -0.424 0.000 2.493 178 A HA 0.815 5.136 4.320 0.001 0.000 0.300 178 A C -1.860 175.451 177.584 -0.455 0.000 1.152 178 A CA -0.567 51.164 52.037 -0.510 0.000 0.643 178 A CB 1.057 19.526 19.000 -0.886 0.000 1.316 178 A HN 0.661 nan 8.150 nan 0.000 0.469 179 Y N -3.214 116.847 120.300 -0.400 0.000 2.604 179 Y HA 0.817 5.368 4.550 0.001 0.000 0.331 179 Y C -0.728 175.210 175.900 0.063 0.000 1.158 179 Y CA -0.688 57.343 58.100 -0.114 0.000 1.056 179 Y CB 0.861 39.226 38.460 -0.159 0.000 1.330 179 Y HN 1.789 nan 8.280 nan 0.000 0.457 180 A N 1.715 124.539 122.820 0.007 0.000 2.449 180 A HA 0.693 5.014 4.320 0.001 0.000 0.302 180 A C -2.410 174.911 177.584 -0.439 0.000 1.048 180 A CA -0.845 50.954 52.037 -0.397 0.000 0.708 180 A CB 0.943 19.073 19.000 -1.449 0.000 1.274 180 A HN 0.730 nan 8.150 nan 0.000 0.410 181 Y N 2.569 122.749 120.300 -0.200 0.000 2.452 181 Y HA 0.322 4.873 4.550 0.001 0.000 0.348 181 Y C 1.025 176.816 175.900 -0.182 0.000 0.985 181 Y CA 0.338 58.361 58.100 -0.127 0.000 1.214 181 Y CB 0.767 39.222 38.460 -0.008 0.000 1.136 181 Y HN 0.536 nan 8.280 nan 0.000 0.523 182 R N 3.414 123.817 120.500 -0.161 0.000 2.428 182 R HA 0.330 4.670 4.340 0.001 0.000 0.294 182 R C -0.591 175.700 176.300 -0.014 0.000 1.000 182 R CA -0.920 55.120 56.100 -0.101 0.000 0.960 182 R CB 1.130 31.253 30.300 -0.295 0.000 1.076 182 R HN 0.574 nan 8.270 nan 0.000 0.475 183 K N 3.392 123.818 120.400 0.044 0.000 2.333 183 K HA 0.165 4.485 4.320 0.001 0.000 0.241 183 K C 1.079 177.643 176.600 -0.059 0.000 1.193 183 K CA -0.104 56.192 56.287 0.015 0.000 1.142 183 K CB 0.260 32.788 32.500 0.047 0.000 1.731 183 K HN 0.432 nan 8.250 nan 0.000 0.344 184 L N 0.885 122.011 121.223 -0.162 0.000 2.109 184 L HA -0.070 4.271 4.340 0.001 0.000 0.207 184 L C 0.566 177.081 176.870 -0.592 0.000 1.086 184 L CA 0.969 55.572 54.840 -0.394 0.000 0.760 184 L CB -0.159 41.594 42.059 -0.510 0.000 0.910 184 L HN 0.542 nan 8.230 nan 0.000 0.437 185 H N -2.106 116.966 119.070 0.003 0.000 2.877 185 H HA 0.215 4.772 4.556 0.001 0.000 0.347 185 H C -1.865 173.468 175.328 0.007 0.000 1.042 185 H CA -1.951 54.100 56.048 0.004 0.000 1.276 185 H CB 1.606 31.367 29.762 -0.001 0.000 1.681 185 H HN -0.281 nan 8.280 nan 0.000 0.521 186 P HA -0.134 nan 4.420 nan 0.000 0.217 186 P C 1.185 178.521 177.300 0.059 0.000 1.148 186 P CA 1.438 64.581 63.100 0.072 0.000 0.834 186 P CB 0.405 32.141 31.700 0.059 0.000 0.783 187 I N -2.773 117.837 120.570 0.067 0.000 3.645 187 I HA -0.005 4.165 4.170 0.001 0.000 0.300 187 I C 0.899 177.044 176.117 0.046 0.000 1.260 187 I CA 0.176 61.501 61.300 0.041 0.000 1.365 187 I CB -0.196 37.817 38.000 0.022 0.000 1.077 187 I HN -0.032 nan 8.210 nan 0.000 0.439 188 Q N 2.009 121.856 119.800 0.078 0.000 2.227 188 Q HA 0.420 4.760 4.340 0.001 0.000 0.245 188 Q C -0.170 175.861 176.000 0.052 0.000 0.926 188 Q CA -0.397 55.449 55.803 0.070 0.000 0.895 188 Q CB 1.405 30.216 28.738 0.122 0.000 1.230 188 Q HN 0.241 nan 8.270 nan 0.000 0.450 189 R N 1.098 121.619 120.500 0.035 0.000 2.615 189 R HA 0.334 4.675 4.340 0.001 0.000 0.270 189 R C -2.091 174.234 176.300 0.042 0.000 1.081 189 R CA -1.660 54.457 56.100 0.028 0.000 1.154 189 R CB -0.535 29.775 30.300 0.016 0.000 1.063 189 R HN 0.342 nan 8.270 nan 0.000 0.519 190 P HA -0.043 nan 4.420 nan 0.000 0.263 190 P C -0.609 176.786 177.300 0.159 0.000 1.175 190 P CA 0.741 63.906 63.100 0.108 0.000 0.761 190 P CB 0.372 32.163 31.700 0.151 0.000 0.794 191 I N 5.520 126.109 120.570 0.031 0.000 2.362 191 I HA 0.302 4.473 4.170 0.001 0.000 0.289 191 I C -2.083 173.877 176.117 -0.261 0.000 0.994 191 I CA -2.732 58.516 61.300 -0.086 0.000 1.158 191 I CB 2.202 40.122 38.000 -0.133 0.000 1.315 191 I HN 0.168 nan 8.210 nan 0.000 0.451 192 P HA 0.197 nan 4.420 nan 0.000 0.279 192 P C -0.894 176.170 177.300 -0.393 0.000 1.239 192 P CA -0.267 62.452 63.100 -0.635 0.000 0.789 192 P CB 1.360 32.493 31.700 -0.945 0.000 0.933 193 S N 0.932 116.433 115.700 -0.333 0.000 2.575 193 S HA 0.587 5.058 4.470 0.001 0.000 0.278 193 S C -0.279 174.384 174.600 0.105 0.000 1.139 193 S CA -0.523 57.568 58.200 -0.182 0.000 0.954 193 S CB 1.594 64.568 63.200 -0.377 0.000 1.054 193 S HN 0.659 nan 8.310 nan 0.000 0.483 194 A N 2.439 125.311 122.820 0.087 0.000 2.313 194 A HA 0.927 5.248 4.320 0.001 0.000 0.261 194 A C -0.324 177.407 177.584 0.246 0.000 1.090 194 A CA -0.115 51.975 52.037 0.088 0.000 0.807 194 A CB -0.093 18.841 19.000 -0.109 0.000 1.055 194 A HN 1.268 nan 8.150 nan 0.000 0.492 195 F N -2.274 117.615 119.950 -0.102 0.000 2.978 195 F HA 0.577 5.105 4.527 0.001 0.000 0.324 195 F C -1.365 174.320 175.800 -0.192 0.000 1.157 195 F CA -1.509 56.398 58.000 -0.156 0.000 0.879 195 F CB 0.279 39.102 39.000 -0.296 0.000 1.364 195 F HN 0.575 nan 8.300 nan 0.000 0.465 196 C N 1.392 120.664 119.300 -0.047 0.000 2.563 196 C HA 0.733 5.193 4.460 0.001 0.000 0.314 196 C C -0.946 174.008 174.990 -0.060 0.000 1.199 196 C CA -0.598 58.333 59.018 -0.145 0.000 1.564 196 C CB 1.174 28.988 27.740 0.124 0.000 2.173 196 C HN 0.606 nan 8.230 nan 0.000 0.485 197 F N 3.443 123.399 119.950 0.009 0.000 2.394 197 F HA 0.633 5.160 4.527 0.001 0.000 0.340 197 F C 0.199 176.123 175.800 0.206 0.000 1.105 197 F CA -0.359 57.713 58.000 0.119 0.000 1.124 197 F CB 0.714 39.655 39.000 -0.098 0.000 1.145 197 F HN 0.093 nan 8.300 nan 0.000 0.505 198 L N 2.211 123.668 121.223 0.390 0.000 2.354 198 L HA 0.556 4.896 4.340 0.001 0.000 0.269 198 L C -0.339 176.360 176.870 -0.285 0.000 1.005 198 L CA -0.603 54.265 54.840 0.046 0.000 0.819 198 L CB 1.524 43.514 42.059 -0.114 0.000 1.311 198 L HN 0.552 nan 8.230 nan 0.000 0.423 199 S N 0.625 115.868 115.700 -0.762 0.000 2.575 199 S HA 0.531 5.002 4.470 0.001 0.000 0.278 199 S C -0.197 173.880 174.600 -0.872 0.000 1.139 199 S CA -0.448 57.107 58.200 -1.076 0.000 0.954 199 S CB 0.797 62.878 63.200 -1.866 0.000 1.054 199 S HN 0.672 nan 8.310 nan 0.000 0.483 200 H N 2.865 121.714 119.070 -0.368 0.000 2.755 200 H HA 0.232 4.788 4.556 0.001 0.000 0.273 200 H C -0.495 174.642 175.328 -0.319 0.000 1.055 200 H CA 0.059 55.930 56.048 -0.295 0.000 1.191 200 H CB 0.402 30.051 29.762 -0.189 0.000 1.536 200 H HN 0.697 nan 8.280 nan 0.000 0.529 201 D N -0.622 119.617 120.400 -0.269 0.000 2.891 201 D HA 0.033 4.674 4.640 0.001 0.000 0.332 201 D C -0.201 176.034 176.300 -0.107 0.000 1.369 201 D CA -0.642 53.260 54.000 -0.163 0.000 0.827 201 D CB -0.657 40.100 40.800 -0.072 0.000 1.141 201 D HN 0.076 nan 8.370 nan 0.000 0.464 202 H N 0.461 119.451 119.070 -0.133 0.000 2.692 202 H HA -0.139 4.417 4.556 0.001 0.000 0.316 202 H C 1.444 176.771 175.328 -0.002 0.000 1.176 202 H CA 1.115 57.128 56.048 -0.058 0.000 1.142 202 H CB -1.510 28.301 29.762 0.081 0.000 1.475 202 H HN 0.735 nan 8.280 nan 0.000 0.423 203 G N -0.333 108.316 108.800 -0.252 0.000 2.159 203 G HA2 -0.420 3.541 3.960 0.001 0.000 0.256 203 G HA3 -0.420 3.541 3.960 0.001 0.000 0.256 203 G C 1.189 176.134 174.900 0.075 0.000 0.977 203 G CA 0.971 46.028 45.100 -0.073 0.000 0.652 203 G HN 0.575 nan 8.290 nan 0.000 0.531 204 R N 1.334 121.810 120.500 -0.041 0.000 2.075 204 R HA 0.171 4.512 4.340 0.001 0.000 0.226 204 R C 1.640 177.935 176.300 -0.008 0.000 1.114 204 R CA 2.348 58.470 56.100 0.037 0.000 0.972 204 R CB -0.518 29.800 30.300 0.030 0.000 0.869 204 R HN 0.830 nan 8.270 nan 0.000 0.437 205 T N -3.350 111.093 114.554 -0.186 0.000 2.907 205 T HA 0.619 4.970 4.350 0.001 0.000 0.292 205 T C -1.020 173.448 174.700 -0.386 0.000 1.043 205 T CA -0.849 61.175 62.100 -0.126 0.000 1.003 205 T CB 1.501 70.330 68.868 -0.065 0.000 1.084 205 T HN 0.203 nan 8.240 nan 0.000 0.483 206 W N 0.223 121.503 121.300 -0.034 0.000 2.950 206 W HA 0.760 5.421 4.660 0.001 0.000 0.340 206 W C -0.383 176.131 176.519 -0.008 0.000 1.139 206 W CA -0.871 56.446 57.345 -0.047 0.000 1.188 206 W CB 2.385 31.801 29.460 -0.074 0.000 1.426 206 W HN 1.074 nan 8.180 nan 0.000 0.531 207 A N 2.056 125.038 122.820 0.269 0.000 2.413 207 A HA 0.842 5.162 4.320 0.001 0.000 0.307 207 A C -1.303 176.431 177.584 0.251 0.000 1.087 207 A CA -1.118 51.023 52.037 0.173 0.000 0.750 207 A CB 1.668 20.700 19.000 0.052 0.000 1.296 207 A HN 0.693 nan 8.150 nan 0.000 0.423 208 R N 1.295 121.865 120.500 0.117 0.000 2.229 208 R HA 0.486 4.827 4.340 0.001 0.000 0.328 208 R C 0.509 176.686 176.300 -0.204 0.000 1.009 208 R CA 0.172 56.262 56.100 -0.018 0.000 0.864 208 R CB 0.818 31.036 30.300 -0.136 0.000 1.085 208 R HN 0.946 nan 8.270 nan 0.000 0.453 209 G N 2.128 110.848 108.800 -0.133 0.000 2.599 209 G HA2 0.106 4.066 3.960 0.001 0.000 0.264 209 G HA3 0.106 4.066 3.960 0.001 0.000 0.264 209 G C -0.531 174.146 174.900 -0.372 0.000 1.200 209 G CA -0.544 44.436 45.100 -0.200 0.000 0.896 209 G HN 0.648 nan 8.290 nan 0.000 0.536 210 H N -0.499 118.522 119.070 -0.081 0.000 2.629 210 H HA 0.181 4.737 4.556 0.001 0.000 0.357 210 H C -0.047 175.251 175.328 -0.049 0.000 1.121 210 H CA -0.139 55.822 56.048 -0.144 0.000 1.406 210 H CB 0.663 30.415 29.762 -0.017 0.000 1.456 210 H HN 0.175 nan 8.280 nan 0.000 0.579 211 F N 0.905 120.966 119.950 0.185 0.000 2.506 211 F HA 0.027 4.554 4.527 0.001 0.000 0.351 211 F C 1.206 177.087 175.800 0.135 0.000 1.136 211 F CA -0.255 57.817 58.000 0.120 0.000 1.298 211 F CB 0.276 39.285 39.000 0.014 0.000 1.145 211 F HN 0.253 nan 8.300 nan 0.000 0.593 212 V N 0.717 120.808 119.914 0.295 0.000 3.369 212 V HA 0.846 4.967 4.120 0.001 0.000 0.309 212 V C 0.566 176.723 176.094 0.106 0.000 1.069 212 V CA -1.133 61.261 62.300 0.158 0.000 1.042 212 V CB 0.620 32.437 31.823 -0.010 0.000 1.192 212 V HN 1.049 nan 8.190 nan 0.000 0.447 213 A N 0.894 123.748 122.820 0.057 0.000 2.645 213 A HA 0.102 4.422 4.320 0.001 0.000 0.233 213 A C 0.659 178.233 177.584 -0.016 0.000 1.100 213 A CA 0.267 52.318 52.037 0.023 0.000 0.793 213 A CB -0.489 18.517 19.000 0.011 0.000 1.028 213 A HN 0.951 nan 8.150 nan 0.000 0.516 214 Q N 0.002 119.784 119.800 -0.030 0.000 2.474 214 Q HA 0.119 4.459 4.340 0.001 0.000 0.256 214 Q C -0.321 175.640 176.000 -0.065 0.000 1.048 214 Q CA 0.819 56.578 55.803 -0.072 0.000 0.922 214 Q CB 0.036 28.743 28.738 -0.052 0.000 1.288 214 Q HN 0.759 nan 8.270 nan 0.000 0.484 215 D N 0.210 120.534 120.400 -0.127 0.000 2.737 215 D HA -0.140 4.500 4.640 0.001 0.000 0.238 215 D C -0.978 175.278 176.300 -0.074 0.000 1.157 215 D CA 1.237 55.163 54.000 -0.124 0.000 0.694 215 D CB -0.943 39.812 40.800 -0.075 0.000 1.021 215 D HN 0.580 nan 8.370 nan 0.000 0.420 216 T N -1.983 112.480 114.554 -0.151 0.000 2.881 216 T HA 0.714 5.064 4.350 0.001 0.000 0.290 216 T C 0.121 174.658 174.700 -0.273 0.000 1.000 216 T CA -1.051 60.952 62.100 -0.163 0.000 0.978 216 T CB 2.171 70.964 68.868 -0.126 0.000 0.997 216 T HN 0.001 nan 8.240 nan 0.000 0.443 217 L N 0.817 121.817 121.223 -0.371 0.000 2.727 217 L HA 0.553 4.894 4.340 0.001 0.000 0.210 217 L C 0.549 176.988 176.870 -0.717 0.000 1.934 217 L CA -0.944 53.431 54.840 -0.774 0.000 2.874 217 L CB -0.479 41.126 42.059 -0.756 0.000 2.806 217 L HN 0.690 nan 8.230 nan 0.000 0.676 218 E N 0.466 120.185 120.200 -0.802 0.000 2.652 218 E HA 0.147 4.497 4.350 0.001 0.000 0.255 218 E C -0.644 175.855 176.600 -0.169 0.000 0.952 218 E CA 0.298 56.529 56.400 -0.282 0.000 0.947 218 E CB 0.039 29.642 29.700 -0.162 0.000 0.912 218 E HN 0.530 nan 8.360 nan 0.000 0.489 219 C N 1.389 120.640 119.300 -0.082 0.000 3.236 219 C HA 0.678 5.138 4.460 0.001 0.000 0.312 219 C C -0.846 174.104 174.990 -0.068 0.000 1.374 219 C CA -0.863 58.096 59.018 -0.098 0.000 1.455 219 C CB 1.432 29.082 27.740 -0.151 0.000 1.834 219 C HN 0.762 nan 8.230 nan 0.000 0.460 220 Q N 0.309 120.076 119.800 -0.054 0.000 2.456 220 Q HA 0.769 5.110 4.340 0.001 0.000 0.283 220 Q C -1.047 174.949 176.000 -0.005 0.000 1.084 220 Q CA -0.698 55.079 55.803 -0.044 0.000 0.801 220 Q CB 2.748 31.480 28.738 -0.010 0.000 1.434 220 Q HN 0.995 nan 8.270 nan 0.000 0.419 221 V N -2.166 117.760 119.914 0.021 0.000 3.001 221 V HA 1.063 5.183 4.120 0.001 0.000 0.314 221 V C -1.039 175.156 176.094 0.167 0.000 1.099 221 V CA -0.745 61.614 62.300 0.098 0.000 0.989 221 V CB 1.590 33.485 31.823 0.120 0.000 1.040 221 V HN 0.871 nan 8.190 nan 0.000 0.434 222 A N 1.693 124.628 122.820 0.192 0.000 2.572 222 A HA 0.808 5.129 4.320 0.001 0.000 0.295 222 A C -0.938 176.751 177.584 0.174 0.000 1.072 222 A CA -0.581 51.584 52.037 0.214 0.000 0.691 222 A CB 1.914 21.059 19.000 0.243 0.000 1.291 222 A HN 1.108 nan 8.150 nan 0.000 0.404 223 E N 0.609 120.903 120.200 0.158 0.000 2.179 223 E HA 0.602 4.952 4.350 0.001 0.000 0.275 223 E C -1.019 175.639 176.600 0.096 0.000 0.945 223 E CA -0.678 55.794 56.400 0.119 0.000 0.792 223 E CB 1.629 31.394 29.700 0.109 0.000 1.125 223 E HN 0.982 nan 8.360 nan 0.000 0.397 224 V N 0.985 120.941 119.914 0.069 0.000 2.604 224 V HA 0.576 4.697 4.120 0.001 0.000 0.305 224 V C -0.547 175.566 176.094 0.031 0.000 1.043 224 V CA -0.838 61.488 62.300 0.043 0.000 0.888 224 V CB 1.363 33.202 31.823 0.027 0.000 0.995 224 V HN 0.894 nan 8.190 nan 0.000 0.429 229 Q N 2.086 121.886 119.800 -0.000 0.000 2.304 229 Q HA 0.325 4.666 4.340 0.001 0.000 0.260 229 Q C -0.750 175.251 176.000 0.002 0.000 0.965 229 Q CA 0.083 55.885 55.803 -0.002 0.000 0.898 229 Q CB 0.783 29.519 28.738 -0.004 0.000 1.196 229 Q HN 0.448 nan 8.270 nan 0.000 0.402 230 R N 3.156 123.657 120.500 0.001 0.000 2.221 230 R HA 0.484 4.825 4.340 0.001 0.000 0.327 230 R C -1.373 174.929 176.300 0.005 0.000 1.033 230 R CA -0.364 55.740 56.100 0.008 0.000 0.887 230 R CB 0.557 30.860 30.300 0.007 0.000 1.057 230 R HN 0.506 nan 8.270 nan 0.000 0.455 231 V N 5.457 125.382 119.914 0.018 0.000 2.588 231 V HA 0.301 4.421 4.120 0.001 0.000 0.304 231 V C -0.470 175.655 176.094 0.052 0.000 1.042 231 V CA -0.857 61.456 62.300 0.022 0.000 0.877 231 V CB 2.071 33.908 31.823 0.024 0.000 0.996 231 V HN 0.497 nan 8.190 nan 0.000 0.425 232 V N 3.640 123.589 119.914 0.058 0.000 2.350 232 V HA 0.389 4.510 4.120 0.001 0.000 0.276 232 V C 0.432 176.663 176.094 0.228 0.000 1.028 232 V CA -0.148 62.231 62.300 0.132 0.000 0.860 232 V CB 1.630 33.522 31.823 0.116 0.000 0.990 232 V HN 0.939 nan 8.190 nan 0.000 0.453 233 T N 6.384 121.063 114.554 0.207 0.000 2.837 233 T HA 0.634 4.984 4.350 0.001 0.000 0.285 233 T C -0.802 174.011 174.700 0.187 0.000 0.984 233 T CA -0.305 61.916 62.100 0.203 0.000 1.049 233 T CB 0.699 69.658 68.868 0.151 0.000 0.947 233 T HN 0.541 nan 8.240 nan 0.000 0.472 234 L N 5.858 127.148 121.223 0.112 0.000 2.356 234 L HA 0.613 4.953 4.340 0.001 0.000 0.277 234 L C -0.617 176.204 176.870 -0.081 0.000 0.996 234 L CA -0.741 54.058 54.840 -0.067 0.000 0.822 234 L CB 1.381 43.175 42.059 -0.441 0.000 1.256 234 L HN 0.545 nan 8.230 nan 0.000 0.413 235 N N 4.263 122.919 118.700 -0.073 0.000 2.443 235 N HA 0.668 5.408 4.740 0.001 0.000 0.269 235 N C -1.417 174.015 175.510 -0.131 0.000 0.985 235 N CA -0.141 52.837 53.050 -0.121 0.000 0.921 235 N CB 2.013 40.430 38.487 -0.117 0.000 1.195 235 N HN 0.746 nan 8.380 nan 0.000 0.492 236 A N 3.178 125.898 122.820 -0.167 0.000 2.380 236 A HA 0.538 4.859 4.320 0.001 0.000 0.315 236 A C -0.168 177.319 177.584 -0.162 0.000 1.101 236 A CA -0.843 51.097 52.037 -0.163 0.000 0.771 236 A CB 1.411 20.304 19.000 -0.178 0.000 1.287 236 A HN 0.745 nan 8.150 nan 0.000 0.436 237 R N 0.868 121.272 120.500 -0.159 0.000 2.438 237 R HA 0.472 4.812 4.340 0.001 0.000 0.287 237 R C 0.046 176.266 176.300 -0.132 0.000 1.077 237 R CA 0.682 56.701 56.100 -0.135 0.000 1.034 237 R CB 0.475 30.686 30.300 -0.148 0.000 0.993 237 R HN 0.936 nan 8.270 nan 0.000 0.459 238 S N 2.112 117.759 115.700 -0.088 0.000 2.745 238 S HA 0.209 4.679 4.470 0.001 0.000 0.306 238 S C 0.453 175.068 174.600 0.024 0.000 1.137 238 S CA -0.848 57.331 58.200 -0.035 0.000 0.900 238 S CB 1.181 64.345 63.200 -0.060 0.000 1.176 238 S HN 0.899 nan 8.310 nan 0.000 0.520 239 H N 0.184 119.216 119.070 -0.064 0.000 2.529 239 H HA 0.470 5.026 4.556 0.001 0.000 0.277 239 H C 0.135 175.450 175.328 -0.022 0.000 1.004 239 H CA -0.355 55.674 56.048 -0.032 0.000 1.167 239 H CB -0.479 29.270 29.762 -0.021 0.000 1.445 239 H HN 0.382 nan 8.280 nan 0.000 0.554 240 L N 0.481 121.466 121.223 -0.396 0.000 2.544 240 L HA 0.334 4.675 4.340 0.001 0.000 0.256 240 L C 1.615 178.388 176.870 -0.162 0.000 1.097 240 L CA -1.075 53.556 54.840 -0.349 0.000 0.812 240 L CB 0.796 42.661 42.059 -0.323 0.000 1.440 240 L HN -0.047 nan 8.230 nan 0.000 0.496 241 R N 0.081 120.507 120.500 -0.123 0.000 2.323 241 R HA 0.240 4.581 4.340 0.001 0.000 0.198 241 R C -0.123 176.129 176.300 -0.079 0.000 0.988 241 R CA 0.193 56.252 56.100 -0.069 0.000 1.041 241 R CB -0.279 29.995 30.300 -0.043 0.000 0.926 241 R HN 0.603 nan 8.270 nan 0.000 0.476 242 A N 0.718 123.469 122.820 -0.116 0.000 2.569 242 A HA 0.626 4.946 4.320 0.001 0.000 0.290 242 A C -0.427 177.042 177.584 -0.190 0.000 1.136 242 A CA -0.844 51.103 52.037 -0.151 0.000 0.710 242 A CB 1.546 20.465 19.000 -0.134 0.000 1.303 242 A HN -0.079 nan 8.150 nan 0.000 0.413 243 R N -0.249 120.088 120.500 -0.271 0.000 2.679 243 R HA 0.436 4.777 4.340 0.001 0.000 0.269 243 R C -0.667 175.494 176.300 -0.232 0.000 1.076 243 R CA -0.243 55.679 56.100 -0.298 0.000 1.160 243 R CB 0.513 30.526 30.300 -0.479 0.000 1.054 243 R HN 0.417 nan 8.270 nan 0.000 0.507 244 V N 1.957 121.751 119.914 -0.199 0.000 2.459 244 V HA 0.277 4.397 4.120 0.001 0.000 0.295 244 V C 0.070 176.071 176.094 -0.154 0.000 1.029 244 V CA -0.561 61.651 62.300 -0.146 0.000 0.874 244 V CB 1.645 33.401 31.823 -0.112 0.000 0.985 244 V HN 0.588 nan 8.190 nan 0.000 0.438 245 Q N 2.737 122.472 119.800 -0.109 0.000 2.365 245 Q HA 0.828 5.169 4.340 0.001 0.000 0.269 245 Q C -1.085 174.904 176.000 -0.020 0.000 1.061 245 Q CA -0.593 55.167 55.803 -0.072 0.000 0.816 245 Q CB 2.311 31.032 28.738 -0.029 0.000 1.325 245 Q HN 0.908 nan 8.270 nan 0.000 0.446 246 A N 2.914 125.735 122.820 0.002 0.000 2.498 246 A HA 0.681 5.002 4.320 0.001 0.000 0.298 246 A C -1.618 176.116 177.584 0.251 0.000 1.075 246 A CA -0.711 51.383 52.037 0.095 0.000 0.714 246 A CB 2.138 21.153 19.000 0.024 0.000 1.299 246 A HN 0.640 nan 8.150 nan 0.000 0.407 247 Q N 0.517 120.500 119.800 0.306 0.000 2.353 247 Q HA 0.611 4.951 4.340 0.001 0.000 0.268 247 Q C -0.853 175.252 176.000 0.175 0.000 1.045 247 Q CA -0.431 55.530 55.803 0.263 0.000 0.811 247 Q CB 1.978 30.790 28.738 0.122 0.000 1.305 247 Q HN 0.671 nan 8.270 nan 0.000 0.447 248 S N 0.377 116.067 115.700 -0.016 0.000 2.473 248 S HA 0.419 4.889 4.470 0.001 0.000 0.307 248 S C 0.150 174.652 174.600 -0.162 0.000 1.094 248 S CA -0.224 57.765 58.200 -0.351 0.000 1.070 248 S CB 1.268 63.889 63.200 -0.965 0.000 1.019 248 S HN 0.556 nan 8.310 nan 0.000 0.480 249 T N 2.673 117.146 114.554 -0.135 0.000 3.023 249 T HA 0.160 4.510 4.350 0.001 0.000 0.253 249 T C 0.410 175.062 174.700 -0.080 0.000 1.038 249 T CA 0.113 62.167 62.100 -0.076 0.000 0.962 249 T CB -0.322 68.518 68.868 -0.048 0.000 1.018 249 T HN 0.750 nan 8.240 nan 0.000 0.521 250 N N 0.860 119.490 118.700 -0.117 0.000 2.598 250 N HA 0.173 4.913 4.740 0.001 0.000 0.309 250 N C -0.883 174.571 175.510 -0.094 0.000 1.645 250 N CA -0.363 52.633 53.050 -0.090 0.000 0.936 250 N CB -0.097 38.346 38.487 -0.073 0.000 1.323 250 N HN -0.069 nan 8.380 nan 0.000 0.497 251 D N -0.120 120.226 120.400 -0.090 0.000 2.772 251 D HA -0.142 4.498 4.640 0.001 0.000 0.233 251 D C 1.116 177.372 176.300 -0.072 0.000 1.143 251 D CA 1.758 55.728 54.000 -0.050 0.000 0.700 251 D CB -1.454 39.350 40.800 0.006 0.000 1.076 251 D HN 0.773 nan 8.370 nan 0.000 0.430 252 G N -1.190 107.462 108.800 -0.247 0.000 2.213 252 G HA2 -0.392 3.569 3.960 0.001 0.000 0.236 252 G HA3 -0.392 3.569 3.960 0.001 0.000 0.236 252 G C 0.919 175.678 174.900 -0.235 0.000 0.991 252 G CA 0.591 45.512 45.100 -0.298 0.000 0.629 252 G HN 0.492 nan 8.290 nan 0.000 0.517 253 L N 1.047 122.174 121.223 -0.160 0.000 2.017 253 L HA 0.301 4.642 4.340 0.001 0.000 0.208 253 L C 0.473 177.331 176.870 -0.020 0.000 1.073 253 L CA 2.295 57.091 54.840 -0.073 0.000 0.745 253 L CB -0.035 42.013 42.059 -0.019 0.000 0.894 253 L HN 0.320 nan 8.230 nan 0.000 0.432 254 D N -1.477 118.851 120.400 -0.121 0.000 2.646 254 D HA 0.251 4.891 4.640 0.001 0.000 0.245 254 D C -1.258 174.880 176.300 -0.271 0.000 1.099 254 D CA -0.222 53.757 54.000 -0.035 0.000 0.849 254 D CB 1.505 42.316 40.800 0.019 0.000 1.448 254 D HN -0.089 nan 8.370 nan 0.000 0.489 255 F N 2.173 122.170 119.950 0.078 0.000 2.371 255 F HA 0.150 4.677 4.527 0.001 0.000 0.343 255 F C 1.632 177.459 175.800 0.046 0.000 1.150 255 F CA -0.388 57.647 58.000 0.057 0.000 1.220 255 F CB 1.080 40.116 39.000 0.060 0.000 1.475 255 F HN 0.135 nan 8.300 nan 0.000 0.521 256 Q N -0.005 119.863 119.800 0.115 0.000 1.942 256 Q HA -0.109 4.231 4.340 0.001 0.000 0.203 256 Q C 0.552 176.606 176.000 0.090 0.000 0.987 256 Q CA 1.202 57.053 55.803 0.079 0.000 0.844 256 Q CB -0.146 28.611 28.738 0.032 0.000 0.911 256 Q HN 0.313 nan 8.270 nan 0.000 0.423 257 E N 0.819 121.070 120.200 0.085 0.000 2.413 257 E HA 0.218 4.568 4.350 0.001 0.000 0.263 257 E C -0.635 176.020 176.600 0.090 0.000 1.015 257 E CA 0.207 56.651 56.400 0.073 0.000 0.916 257 E CB 1.236 30.973 29.700 0.062 0.000 0.947 257 E HN 0.074 nan 8.360 nan 0.000 0.440 258 S N 1.916 117.650 115.700 0.057 0.000 2.590 258 S HA 0.301 4.771 4.470 0.001 0.000 0.286 258 S C -1.594 173.015 174.600 0.014 0.000 1.147 258 S CA -0.683 57.541 58.200 0.040 0.000 0.963 258 S CB 0.467 63.694 63.200 0.045 0.000 1.124 258 S HN 0.543 nan 8.310 nan 0.000 0.458 259 Q N 3.670 123.469 119.800 -0.003 0.000 2.575 259 Q HA 0.616 4.957 4.340 0.001 0.000 0.290 259 Q C -1.456 174.519 176.000 -0.042 0.000 0.963 259 Q CA -1.242 54.552 55.803 -0.016 0.000 0.783 259 Q CB 0.928 29.663 28.738 -0.006 0.000 1.467 259 Q HN 0.566 nan 8.270 nan 0.000 0.402 260 L N 1.027 122.220 121.223 -0.050 0.000 2.439 260 L HA 0.380 4.721 4.340 0.001 0.000 0.269 260 L C -0.469 176.352 176.870 -0.081 0.000 1.179 260 L CA -0.877 53.916 54.840 -0.079 0.000 0.828 260 L CB 1.054 43.068 42.059 -0.075 0.000 1.106 260 L HN 0.467 nan 8.230 nan 0.000 0.467 261 V N 3.371 123.207 119.914 -0.130 0.000 2.250 261 V HA 0.114 4.234 4.120 0.001 0.000 0.268 261 V C 0.799 176.804 176.094 -0.148 0.000 1.043 261 V CA -0.584 61.634 62.300 -0.136 0.000 0.814 261 V CB 0.732 32.409 31.823 -0.243 0.000 1.072 261 V HN 0.719 nan 8.190 nan 0.000 0.451 262 K N 2.046 122.398 120.400 -0.081 0.000 2.127 262 K HA -0.193 4.128 4.320 0.001 0.000 0.208 262 K C 1.746 178.315 176.600 -0.052 0.000 1.047 262 K CA 1.570 57.821 56.287 -0.060 0.000 0.927 262 K CB -0.057 32.427 32.500 -0.026 0.000 0.716 262 K HN 0.476 nan 8.250 nan 0.000 0.450 263 K N 0.452 120.828 120.400 -0.039 0.000 2.362 263 K HA -0.018 4.303 4.320 0.001 0.000 0.200 263 K C 0.067 176.643 176.600 -0.039 0.000 1.046 263 K CA 0.580 56.875 56.287 0.013 0.000 0.952 263 K CB 0.014 32.567 32.500 0.089 0.000 0.753 263 K HN 0.142 nan 8.250 nan 0.000 0.466 264 L N 2.068 123.141 121.223 -0.249 0.000 2.321 264 L HA 0.225 4.566 4.340 0.001 0.000 0.272 264 L C -0.156 176.529 176.870 -0.309 0.000 1.050 264 L CA -0.678 53.888 54.840 -0.457 0.000 0.893 264 L CB 1.155 42.675 42.059 -0.898 0.000 1.272 264 L HN -0.149 nan 8.230 nan 0.000 0.435 265 V N 3.134 122.966 119.914 -0.135 0.000 2.963 265 V HA 0.151 4.272 4.120 0.001 0.000 0.306 265 V C 0.201 176.226 176.094 -0.115 0.000 1.077 265 V CA 0.128 62.382 62.300 -0.076 0.000 1.124 265 V CB 1.346 33.193 31.823 0.040 0.000 0.987 265 V HN 0.616 nan 8.190 nan 0.000 0.487 266 E N 6.610 126.783 120.200 -0.044 0.000 2.199 266 E HA 0.455 4.806 4.350 0.001 0.000 0.265 266 E C -2.600 174.046 176.600 0.076 0.000 0.882 266 E CA -1.955 54.463 56.400 0.029 0.000 0.759 266 E CB 1.965 31.646 29.700 -0.031 0.000 1.148 266 E HN 0.590 nan 8.360 nan 0.000 0.412 267 P HA 0.096 nan 4.420 nan 0.000 0.271 267 P C -2.141 175.201 177.300 0.070 0.000 1.218 267 P CA -1.080 62.062 63.100 0.071 0.000 0.780 267 P CB 0.586 32.308 31.700 0.037 0.000 0.901 268 P HA -0.274 nan 4.420 nan 0.000 0.217 268 P C -1.030 176.313 177.300 0.072 0.000 0.937 268 P CA 2.844 65.994 63.100 0.083 0.000 1.028 268 P CB -2.061 29.705 31.700 0.110 0.000 0.735 269 P HA -0.173 nan 4.420 nan 0.000 0.207 269 P C 0.461 177.805 177.300 0.073 0.000 0.954 269 P CA 1.673 64.816 63.100 0.072 0.000 0.990 269 P CB -0.238 31.508 31.700 0.076 0.000 0.721 270 Q N -1.706 118.139 119.800 0.076 0.000 2.275 270 Q HA 0.430 4.771 4.340 0.001 0.000 0.314 270 Q C 0.125 176.165 176.000 0.066 0.000 0.851 270 Q CA 0.047 55.898 55.803 0.080 0.000 1.083 270 Q CB 1.009 29.801 28.738 0.090 0.000 1.341 270 Q HN 0.424 nan 8.270 nan 0.000 0.402 271 G N 0.544 109.383 108.800 0.065 0.000 2.750 271 G HA2 -0.270 3.690 3.960 0.001 0.000 0.228 271 G HA3 -0.270 3.690 3.960 0.001 0.000 0.228 271 G C -0.652 174.297 174.900 0.081 0.000 1.367 271 G CA -0.280 44.865 45.100 0.076 0.000 0.871 271 G HN 0.472 nan 8.290 nan 0.000 0.560 272 C N -0.482 118.878 119.300 0.100 0.000 3.086 272 C HA 0.719 5.179 4.460 0.001 0.000 0.311 272 C C 0.257 175.166 174.990 -0.136 0.000 1.260 272 C CA -0.177 58.819 59.018 -0.037 0.000 1.426 272 C CB 1.533 29.157 27.740 -0.194 0.000 1.826 272 C HN 1.131 nan 8.230 nan 0.000 0.474 273 Q N 1.937 121.424 119.800 -0.522 0.000 2.373 273 Q HA 0.524 4.864 4.340 0.001 0.000 0.255 273 Q C -0.065 175.758 176.000 -0.294 0.000 0.980 273 Q CA 0.561 56.023 55.803 -0.568 0.000 0.882 273 Q CB 1.364 29.352 28.738 -1.250 0.000 1.249 273 Q HN 1.055 nan 8.270 nan 0.000 0.438 274 G N 0.971 109.733 108.800 -0.065 0.000 2.680 274 G HA2 0.488 4.448 3.960 0.001 0.000 0.290 274 G HA3 0.488 4.448 3.960 0.001 0.000 0.290 274 G C -1.606 173.304 174.900 0.017 0.000 1.355 274 G CA -0.417 44.680 45.100 -0.004 0.000 0.903 274 G HN 0.549 nan 8.290 nan 0.000 0.474 275 S N -1.556 114.134 115.700 -0.016 0.000 2.566 275 S HA 0.778 5.248 4.470 0.001 0.000 0.298 275 S C -1.255 173.501 174.600 0.258 0.000 1.083 275 S CA -0.657 57.633 58.200 0.150 0.000 0.978 275 S CB 1.808 65.120 63.200 0.187 0.000 1.073 275 S HN 1.331 nan 8.310 nan 0.000 0.491 276 V N 5.567 125.694 119.914 0.356 0.000 2.851 276 V HA 0.762 4.882 4.120 0.001 0.000 0.307 276 V C -1.252 175.093 176.094 0.418 0.000 1.129 276 V CA -0.678 61.863 62.300 0.402 0.000 0.932 276 V CB 1.598 33.648 31.823 0.378 0.000 1.024 276 V HN 0.941 nan 8.190 nan 0.000 0.426 277 I N 3.064 123.865 120.570 0.385 0.000 3.095 277 I HA 0.921 5.091 4.170 0.001 0.000 0.310 277 I C -0.415 175.923 176.117 0.368 0.000 1.196 277 I CA -0.642 60.878 61.300 0.366 0.000 0.985 277 I CB 2.426 40.595 38.000 0.282 0.000 1.250 277 I HN 0.653 nan 8.210 nan 0.000 0.446 278 S N 2.057 117.957 115.700 0.333 0.000 2.621 278 S HA 0.914 5.384 4.470 0.001 0.000 0.302 278 S C -0.755 174.071 174.600 0.377 0.000 1.093 278 S CA -0.520 57.835 58.200 0.258 0.000 1.017 278 S CB 1.717 65.015 63.200 0.164 0.000 1.077 278 S HN 0.976 nan 8.310 nan 0.000 0.517 279 F N -2.831 117.248 119.950 0.214 0.000 2.678 279 F HA 0.735 5.263 4.527 0.001 0.000 0.308 279 F C -3.565 172.289 175.800 0.091 0.000 1.118 279 F CA -2.515 55.597 58.000 0.186 0.000 0.959 279 F CB 0.220 39.419 39.000 0.331 0.000 1.305 279 F HN 0.344 nan 8.300 nan 0.000 0.443 280 P HA 0.104 nan 4.420 nan 0.000 0.261 280 P C -0.457 176.739 177.300 -0.174 0.000 1.183 280 P CA 0.233 63.327 63.100 -0.009 0.000 0.761 280 P CB 0.683 32.407 31.700 0.041 0.000 0.785 281 S N 4.121 119.535 115.700 -0.477 0.000 2.565 281 S HA 0.269 4.740 4.470 0.001 0.000 0.276 281 S C -1.591 172.626 174.600 -0.639 0.000 1.326 281 S CA -0.984 56.612 58.200 -1.007 0.000 1.045 281 S CB 0.525 62.978 63.200 -1.244 0.000 0.918 281 S HN 0.250 nan 8.310 nan 0.000 0.505 282 P HA -0.049 nan 4.420 nan 0.000 0.221 282 P C 0.417 177.579 177.300 -0.231 0.000 1.145 282 P CA 0.970 63.872 63.100 -0.331 0.000 0.795 282 P CB 0.148 31.694 31.700 -0.256 0.000 0.775 291 Q N -1.260 118.482 119.800 -0.096 0.000 2.416 291 Q HA 0.616 4.957 4.340 0.001 0.000 0.281 291 Q C -1.433 174.536 176.000 -0.053 0.000 1.067 291 Q CA -0.500 55.211 55.803 -0.154 0.000 0.809 291 Q CB 1.966 30.662 28.738 -0.070 0.000 1.418 291 Q HN 0.446 nan 8.270 nan 0.000 0.411 292 W N 0.972 121.918 121.300 -0.590 0.000 2.804 292 W HA 0.702 5.362 4.660 0.001 0.000 0.352 292 W C -0.949 175.207 176.519 -0.605 0.000 1.153 292 W CA -0.861 56.100 57.345 -0.640 0.000 1.119 292 W CB 0.752 29.735 29.460 -0.795 0.000 1.448 292 W HN 0.461 nan 8.180 nan 0.000 0.600 293 L N 2.003 123.139 121.223 -0.145 0.000 2.342 293 L HA 0.626 4.966 4.340 0.001 0.000 0.271 293 L C -0.994 176.059 176.870 0.305 0.000 1.008 293 L CA -1.239 53.640 54.840 0.066 0.000 0.818 293 L CB 1.774 43.831 42.059 -0.004 0.000 1.296 293 L HN 0.094 nan 8.230 nan 0.000 0.427 294 L N 2.234 123.747 121.223 0.483 0.000 2.381 294 L HA 0.597 4.938 4.340 0.001 0.000 0.268 294 L C -1.548 175.626 176.870 0.506 0.000 0.997 294 L CA -0.307 54.800 54.840 0.444 0.000 0.818 294 L CB 1.929 44.046 42.059 0.098 0.000 1.310 294 L HN 0.458 nan 8.230 nan 0.000 0.416 295 Y N 2.540 123.050 120.300 0.350 0.000 2.470 295 Y HA 0.735 5.286 4.550 0.001 0.000 0.341 295 Y C -1.065 174.958 175.900 0.205 0.000 1.021 295 Y CA -0.349 57.854 58.100 0.171 0.000 1.025 295 Y CB 2.042 40.407 38.460 -0.160 0.000 1.266 295 Y HN 0.772 nan 8.280 nan 0.000 0.448 296 T N 3.294 117.566 114.554 -0.469 0.000 2.893 296 T HA 0.627 4.977 4.350 0.001 0.000 0.291 296 T C -1.453 172.893 174.700 -0.591 0.000 1.028 296 T CA -0.570 61.323 62.100 -0.345 0.000 0.995 296 T CB 1.954 70.750 68.868 -0.121 0.000 1.051 296 T HN 0.955 nan 8.240 nan 0.000 0.470 297 H N 0.726 119.534 119.070 -0.436 0.000 2.961 297 H HA 0.263 4.819 4.556 0.001 0.000 0.278 297 H C -3.416 171.825 175.328 -0.145 0.000 1.338 297 H CA -0.902 54.942 56.048 -0.340 0.000 1.373 297 H CB 1.472 30.936 29.762 -0.496 0.000 1.915 297 H HN 0.431 nan 8.280 nan 0.000 0.500 298 P HA 0.017 nan 4.420 nan 0.000 0.265 298 P C 0.702 178.052 177.300 0.083 0.000 1.187 298 P CA 0.785 63.773 63.100 -0.188 0.000 0.766 298 P CB 0.669 32.187 31.700 -0.305 0.000 0.820 299 T N -1.570 112.966 114.554 -0.030 0.000 3.022 299 T HA 0.058 4.409 4.350 0.001 0.000 0.250 299 T C 0.630 175.357 174.700 0.046 0.000 1.060 299 T CA 0.266 62.404 62.100 0.064 0.000 1.013 299 T CB -0.491 68.378 68.868 0.002 0.000 0.982 299 T HN 0.264 nan 8.240 nan 0.000 0.508 300 H N 2.695 121.589 119.070 -0.293 0.000 2.803 300 H HA 0.375 4.932 4.556 0.001 0.000 0.330 300 H C 1.654 176.733 175.328 -0.415 0.000 1.057 300 H CA -0.283 55.371 56.048 -0.657 0.000 1.458 300 H CB 1.477 30.529 29.762 -1.184 0.000 1.470 300 H HN 0.354 nan 8.280 nan 0.000 0.560 301 S N 2.279 117.926 115.700 -0.087 0.000 2.453 301 S HA -0.118 4.353 4.470 0.001 0.000 0.231 301 S C 1.493 176.206 174.600 0.187 0.000 1.005 301 S CA 0.622 58.900 58.200 0.130 0.000 0.949 301 S CB -0.288 63.063 63.200 0.251 0.000 0.774 301 S HN 0.856 nan 8.310 nan 0.000 0.510 302 W N 1.970 123.297 121.300 0.046 0.000 3.127 302 W HA 0.495 5.156 4.660 0.001 0.000 0.344 302 W C 0.311 176.870 176.519 0.067 0.000 1.151 302 W CA -0.307 57.059 57.345 0.035 0.000 1.765 302 W CB -0.061 29.393 29.460 -0.009 0.000 1.085 302 W HN 0.443 nan 8.180 nan 0.000 0.596 303 Q N -0.249 119.354 119.800 -0.328 0.000 2.756 303 Q HA 0.377 4.717 4.340 0.001 0.000 0.295 303 Q C -0.922 174.961 176.000 -0.195 0.000 0.903 303 Q CA -1.110 54.576 55.803 -0.194 0.000 0.768 303 Q CB 0.766 29.394 28.738 -0.183 0.000 1.472 303 Q HN 0.126 nan 8.270 nan 0.000 0.416 304 R N 0.535 120.963 120.500 -0.119 0.000 2.893 304 R HA 0.621 4.962 4.340 0.001 0.000 0.243 304 R C -0.901 175.274 176.300 -0.209 0.000 1.481 304 R CA 0.398 56.412 56.100 -0.144 0.000 1.250 304 R CB 0.318 30.576 30.300 -0.070 0.000 1.213 304 R HN 0.548 nan 8.270 nan 0.000 0.609 305 A N 1.385 124.016 122.820 -0.314 0.000 2.594 305 A HA 0.475 4.796 4.320 0.001 0.000 0.291 305 A C -1.206 176.034 177.584 -0.573 0.000 1.105 305 A CA -0.874 50.912 52.037 -0.418 0.000 0.694 305 A CB 1.141 19.876 19.000 -0.443 0.000 1.291 305 A HN 0.551 nan 8.150 nan 0.000 0.410 306 D N -0.564 119.538 120.400 -0.497 0.000 3.357 306 D HA -0.120 4.520 4.640 0.001 0.000 0.238 306 D C -0.500 175.600 176.300 -0.333 0.000 1.126 306 D CA 0.854 54.595 54.000 -0.431 0.000 0.984 306 D CB -1.095 39.370 40.800 -0.558 0.000 0.925 306 D HN 0.731 nan 8.370 nan 0.000 0.414 307 L N 1.049 122.071 121.223 -0.336 0.000 2.513 307 L HA 0.414 4.755 4.340 0.001 0.000 0.272 307 L C 1.084 177.772 176.870 -0.304 0.000 1.187 307 L CA 0.990 55.618 54.840 -0.352 0.000 0.895 307 L CB 0.488 42.200 42.059 -0.579 0.000 1.147 307 L HN 0.352 nan 8.230 nan 0.000 0.483 308 G N 3.716 112.394 108.800 -0.204 0.000 2.473 308 G HA2 0.770 4.731 3.960 0.001 0.000 0.321 308 G HA3 0.770 4.731 3.960 0.001 0.000 0.321 308 G C -1.573 173.250 174.900 -0.129 0.000 1.200 308 G CA -0.285 44.679 45.100 -0.225 0.000 0.963 308 G HN 0.958 nan 8.290 nan 0.000 0.483 309 A N 0.426 123.151 122.820 -0.160 0.000 2.318 309 A HA 0.796 5.117 4.320 0.001 0.000 0.324 309 A C -1.549 176.221 177.584 0.310 0.000 1.170 309 A CA -0.563 51.541 52.037 0.111 0.000 0.810 309 A CB 0.857 19.874 19.000 0.029 0.000 1.198 309 A HN 0.584 nan 8.150 nan 0.000 0.484 310 Y N 0.891 121.430 120.300 0.398 0.000 2.446 310 Y HA 0.621 5.171 4.550 0.001 0.000 0.345 310 Y C -0.120 176.034 175.900 0.424 0.000 0.984 310 Y CA -0.963 57.422 58.100 0.474 0.000 1.058 310 Y CB 1.933 40.662 38.460 0.447 0.000 1.220 310 Y HN 0.658 nan 8.280 nan 0.000 0.455 311 L N 3.384 124.737 121.223 0.217 0.000 2.346 311 L HA 0.561 4.902 4.340 0.001 0.000 0.276 311 L C -1.081 175.620 176.870 -0.282 0.000 1.006 311 L CA -0.642 54.061 54.840 -0.227 0.000 0.817 311 L CB 1.533 42.967 42.059 -1.041 0.000 1.272 311 L HN 0.704 nan 8.230 nan 0.000 0.421 312 N N 6.035 124.381 118.700 -0.589 0.000 2.623 312 N HA 0.339 5.080 4.740 0.001 0.000 0.256 312 N C -2.243 172.746 175.510 -0.868 0.000 1.045 312 N CA -1.703 50.777 53.050 -0.950 0.000 0.863 312 N CB 2.026 39.479 38.487 -1.724 0.000 1.182 312 N HN 0.372 nan 8.380 nan 0.000 0.523 313 P HA 0.088 nan 4.420 nan 0.000 0.241 313 P C -0.231 176.614 177.300 -0.759 0.000 1.191 313 P CA 0.421 62.580 63.100 -1.569 0.000 0.771 313 P CB 0.592 31.408 31.700 -1.474 0.000 0.929 314 R N 0.742 120.938 120.500 -0.506 0.000 2.782 314 R HA 0.300 4.641 4.340 0.001 0.000 0.293 314 R C -2.453 173.683 176.300 -0.272 0.000 1.333 314 R CA -1.631 54.304 56.100 -0.275 0.000 1.479 314 R CB 0.850 31.020 30.300 -0.216 0.000 1.306 314 R HN 0.210 nan 8.270 nan 0.000 0.654 315 P HA 0.075 nan 4.420 nan 0.000 0.269 315 P C -2.092 175.133 177.300 -0.125 0.000 1.209 315 P CA -0.760 62.193 63.100 -0.244 0.000 0.776 315 P CB 0.965 32.542 31.700 -0.205 0.000 0.876 316 P HA 0.177 nan 4.420 nan 0.000 0.259 316 P C 0.152 177.380 177.300 -0.121 0.000 1.530 316 P CA -0.245 62.790 63.100 -0.107 0.000 1.022 316 P CB -0.040 31.656 31.700 -0.008 0.000 1.514 317 A N 2.458 125.187 122.820 -0.151 0.000 2.563 317 A HA 0.088 4.409 4.320 0.001 0.000 0.256 317 A C -1.146 176.362 177.584 -0.128 0.000 1.056 317 A CA -0.430 51.536 52.037 -0.119 0.000 0.775 317 A CB -0.423 18.502 19.000 -0.126 0.000 0.973 317 A HN 0.113 nan 8.150 nan 0.000 0.516 318 P HA -0.210 nan 4.420 nan 0.000 0.215 318 P C 1.355 178.732 177.300 0.128 0.000 1.153 318 P CA 1.594 64.769 63.100 0.124 0.000 0.853 318 P CB 0.174 31.921 31.700 0.077 0.000 0.788 319 E N -0.146 120.072 120.200 0.030 0.000 2.482 319 E HA -0.017 4.333 4.350 0.001 0.000 0.196 319 E C 1.450 178.041 176.600 -0.013 0.000 1.047 319 E CA 0.937 57.351 56.400 0.024 0.000 0.869 319 E CB -0.811 28.889 29.700 -0.000 0.000 0.836 319 E HN 0.153 nan 8.360 nan 0.000 0.520 320 A N 0.530 123.288 122.820 -0.104 0.000 2.178 320 A HA 0.085 4.406 4.320 0.001 0.000 0.211 320 A C 0.364 177.811 177.584 -0.228 0.000 1.157 320 A CA -0.500 51.416 52.037 -0.202 0.000 0.780 320 A CB -0.670 18.144 19.000 -0.310 0.000 0.828 320 A HN 0.252 nan 8.150 nan 0.000 0.476 321 W N 1.978 123.223 121.300 -0.092 0.000 2.223 321 W HA 0.263 4.924 4.660 0.001 0.000 0.334 321 W C 1.189 177.705 176.519 -0.006 0.000 1.334 321 W CA 0.586 57.894 57.345 -0.061 0.000 1.246 321 W CB 0.634 30.052 29.460 -0.071 0.000 1.184 321 W HN 0.345 nan 8.180 nan 0.000 0.563 322 S N 2.073 117.951 115.700 0.296 0.000 2.652 322 S HA 0.315 4.785 4.470 0.001 0.000 0.267 322 S C 0.048 174.811 174.600 0.272 0.000 1.201 322 S CA -0.994 57.324 58.200 0.196 0.000 0.996 322 S CB 0.803 64.062 63.200 0.098 0.000 1.054 322 S HN 0.476 nan 8.310 nan 0.000 0.561 323 E N 2.080 122.378 120.200 0.164 0.000 2.373 323 E HA 0.313 4.664 4.350 0.001 0.000 0.263 323 E C -2.177 174.405 176.600 -0.029 0.000 1.073 323 E CA -1.777 54.675 56.400 0.087 0.000 0.894 323 E CB 0.332 30.066 29.700 0.056 0.000 1.008 323 E HN 0.518 nan 8.360 nan 0.000 0.420 324 P HA 0.093 nan 4.420 nan 0.000 0.278 324 P C -0.463 176.658 177.300 -0.299 0.000 1.238 324 P CA -0.291 62.434 63.100 -0.626 0.000 0.794 324 P CB 1.160 32.225 31.700 -1.058 0.000 0.955 325 V N 4.898 124.637 119.914 -0.293 0.000 2.472 325 V HA 0.264 4.384 4.120 0.001 0.000 0.290 325 V C -0.083 175.809 176.094 -0.337 0.000 1.037 325 V CA -1.199 60.901 62.300 -0.334 0.000 0.908 325 V CB 1.084 32.554 31.823 -0.588 0.000 0.985 325 V HN 0.433 nan 8.190 nan 0.000 0.454 326 L N 6.630 127.683 121.223 -0.283 0.000 2.433 326 L HA 0.239 4.579 4.340 0.001 0.000 0.275 326 L C 0.695 177.375 176.870 -0.317 0.000 1.128 326 L CA 0.134 54.814 54.840 -0.267 0.000 0.875 326 L CB 0.812 42.754 42.059 -0.194 0.000 1.171 326 L HN 0.783 nan 8.230 nan 0.000 0.463 327 L N 5.026 126.032 121.223 -0.361 0.000 2.253 327 L HA 0.320 4.660 4.340 0.001 0.000 0.205 327 L C 0.590 177.263 176.870 -0.329 0.000 1.078 327 L CA 0.264 54.853 54.840 -0.419 0.000 0.805 327 L CB 0.046 41.801 42.059 -0.506 0.000 0.963 327 L HN 0.694 nan 8.230 nan 0.000 0.459 328 A N 0.099 122.726 122.820 -0.321 0.000 2.465 328 A HA 0.411 4.732 4.320 0.001 0.000 0.292 328 A C -0.905 176.558 177.584 -0.202 0.000 1.041 328 A CA -0.563 51.335 52.037 -0.232 0.000 0.718 328 A CB 1.281 20.119 19.000 -0.269 0.000 1.266 328 A HN -0.013 nan 8.150 nan 0.000 0.403 329 K N 1.554 121.874 120.400 -0.135 0.000 2.126 329 K HA 0.589 4.909 4.320 0.001 0.000 0.257 329 K C 0.672 177.206 176.600 -0.109 0.000 1.007 329 K CA 1.058 57.268 56.287 -0.129 0.000 0.928 329 K CB 0.842 33.295 32.500 -0.079 0.000 1.013 329 K HN 2.251 nan 8.250 nan 0.000 0.473 330 G N 0.732 109.451 108.800 -0.134 0.000 2.698 330 G HA2 -0.253 3.707 3.960 0.001 0.000 0.225 330 G HA3 -0.253 3.707 3.960 0.001 0.000 0.225 330 G C -0.631 174.184 174.900 -0.140 0.000 1.345 330 G CA -0.267 44.771 45.100 -0.104 0.000 0.871 330 G HN 0.649 nan 8.290 nan 0.000 0.540 331 S N -0.923 114.712 115.700 -0.108 0.000 2.629 331 S HA 0.378 4.848 4.470 0.001 0.000 0.302 331 S C 0.369 174.893 174.600 -0.127 0.000 1.244 331 S CA 0.724 58.840 58.200 -0.141 0.000 1.098 331 S CB -1.320 61.793 63.200 -0.145 0.000 0.858 331 S HN 1.399 nan 8.310 nan 0.000 0.502 332 C N 4.256 123.466 119.300 -0.151 0.000 2.686 332 C HA 0.862 5.323 4.460 0.001 0.000 0.318 332 C C 0.828 175.761 174.990 -0.095 0.000 1.160 332 C CA -0.314 58.663 59.018 -0.070 0.000 1.396 332 C CB 0.990 28.655 27.740 -0.125 0.000 1.924 332 C HN 1.085 nan 8.230 nan 0.000 0.471 333 A N 1.275 124.103 122.820 0.013 0.000 3.191 333 A HA 0.778 5.099 4.320 0.001 0.000 0.191 333 A C -0.902 176.810 177.584 0.214 0.000 1.221 333 A CA -0.057 52.051 52.037 0.118 0.000 1.399 333 A CB -0.491 18.672 19.000 0.273 0.000 1.688 333 A HN 0.681 nan 8.150 nan 0.000 0.593 334 Y N 1.456 121.805 120.300 0.081 0.000 2.683 334 Y HA 0.374 4.925 4.550 0.001 0.000 0.340 334 Y C 1.222 177.194 175.900 0.121 0.000 1.245 334 Y CA 0.406 58.554 58.100 0.080 0.000 1.485 334 Y CB 0.340 38.867 38.460 0.112 0.000 1.328 334 Y HN 0.688 nan 8.280 nan 0.000 0.603 335 S N 0.456 116.282 115.700 0.211 0.000 2.656 335 S HA 0.707 5.178 4.470 0.001 0.000 0.273 335 S C -1.819 172.913 174.600 0.220 0.000 1.168 335 S CA -0.967 57.368 58.200 0.226 0.000 0.817 335 S CB 3.021 66.307 63.200 0.143 0.000 1.146 335 S HN 0.476 nan 8.310 nan 0.000 0.475 336 D N -0.323 120.234 120.400 0.262 0.000 2.927 336 D HA 0.558 5.198 4.640 0.001 0.000 0.219 336 D C -1.382 175.085 176.300 0.278 0.000 1.248 336 D CA -0.315 53.870 54.000 0.307 0.000 0.861 336 D CB 1.556 42.575 40.800 0.366 0.000 1.677 336 D HN 0.652 nan 8.370 nan 0.000 0.511 337 L N 2.046 123.408 121.223 0.232 0.000 2.332 337 L HA 0.674 5.014 4.340 0.001 0.000 0.269 337 L C -0.295 176.567 176.870 -0.013 0.000 1.016 337 L CA -0.758 54.162 54.840 0.134 0.000 0.809 337 L CB 1.649 43.782 42.059 0.123 0.000 1.280 337 L HN 0.245 nan 8.230 nan 0.000 0.447 338 Q N 0.863 120.699 119.800 0.060 0.000 2.320 338 Q HA 0.252 4.592 4.340 0.001 0.000 0.272 338 Q C -1.275 174.766 176.000 0.069 0.000 1.023 338 Q CA -0.397 55.433 55.803 0.045 0.000 0.855 338 Q CB 2.432 31.256 28.738 0.144 0.000 1.367 338 Q HN 0.560 nan 8.270 nan 0.000 0.406 339 S N 2.292 118.036 115.700 0.073 0.000 2.499 339 S HA 0.387 4.857 4.470 0.001 0.000 0.275 339 S C 0.584 174.998 174.600 -0.310 0.000 1.257 339 S CA -0.103 58.101 58.200 0.006 0.000 1.050 339 S CB 0.207 63.493 63.200 0.144 0.000 0.937 339 S HN 0.598 nan 8.310 nan 0.000 0.490 340 M N 4.596 123.856 119.600 -0.567 0.000 2.475 340 M HA 0.289 4.769 4.480 0.001 0.000 0.283 340 M C 1.021 176.899 176.300 -0.703 0.000 1.165 340 M CA 0.173 54.838 55.300 -1.058 0.000 0.976 340 M CB 0.001 32.056 32.600 -0.908 0.000 1.428 340 M HN 0.967 nan 8.290 nan 0.000 0.495 341 G N 0.510 109.067 108.800 -0.405 0.000 2.484 341 G HA2 -0.192 3.768 3.960 0.001 0.000 0.225 341 G HA3 -0.192 3.768 3.960 0.001 0.000 0.225 341 G C -0.440 174.322 174.900 -0.232 0.000 1.250 341 G CA -0.739 44.236 45.100 -0.208 0.000 0.926 341 G HN 0.225 nan 8.290 nan 0.000 0.581 342 T N 1.547 116.025 114.554 -0.127 0.000 2.817 342 T HA 0.584 4.934 4.350 0.001 0.000 0.293 342 T C 1.012 175.655 174.700 -0.095 0.000 0.964 342 T CA 0.656 62.688 62.100 -0.114 0.000 1.085 342 T CB 1.224 70.064 68.868 -0.048 0.000 0.921 342 T HN 1.414 nan 8.240 nan 0.000 0.502 343 G N 2.841 111.565 108.800 -0.128 0.000 2.547 343 G HA2 0.402 4.362 3.960 0.001 0.000 0.291 343 G HA3 0.402 4.362 3.960 0.001 0.000 0.291 343 G C -1.597 173.308 174.900 0.008 0.000 1.211 343 G CA -1.581 43.476 45.100 -0.072 0.000 0.950 343 G HN 0.387 nan 8.290 nan 0.000 0.504 344 P HA -0.090 nan 4.420 nan 0.000 0.216 344 P C 0.995 178.311 177.300 0.027 0.000 1.150 344 P CA 1.564 64.716 63.100 0.087 0.000 0.843 344 P CB 0.102 31.885 31.700 0.138 0.000 0.787 345 D N -2.277 118.115 120.400 -0.014 0.000 2.324 345 D HA 0.129 4.770 4.640 0.001 0.000 0.235 345 D C 1.412 177.707 176.300 -0.008 0.000 1.095 345 D CA 0.555 54.547 54.000 -0.013 0.000 0.871 345 D CB -0.965 39.822 40.800 -0.021 0.000 0.906 345 D HN 0.234 nan 8.370 nan 0.000 0.522 346 G N -0.196 108.597 108.800 -0.012 0.000 2.225 346 G HA2 -0.307 3.653 3.960 0.001 0.000 0.254 346 G HA3 -0.307 3.653 3.960 0.001 0.000 0.254 346 G C 0.508 175.387 174.900 -0.036 0.000 0.988 346 G CA 0.484 45.574 45.100 -0.017 0.000 0.625 346 G HN 0.880 nan 8.290 nan 0.000 0.527 347 S N 0.287 115.958 115.700 -0.048 0.000 2.713 347 S HA 0.739 5.209 4.470 0.001 0.000 0.283 347 S C -2.576 171.915 174.600 -0.181 0.000 1.161 347 S CA -1.420 56.740 58.200 -0.067 0.000 0.999 347 S CB 2.253 65.446 63.200 -0.011 0.000 1.039 347 S HN 0.071 nan 8.310 nan 0.000 0.548 348 P HA 0.134 nan 4.420 nan 0.000 0.261 348 P C -0.883 175.839 177.300 -0.963 0.000 1.183 348 P CA -0.041 62.705 63.100 -0.590 0.000 0.761 348 P CB 0.161 31.462 31.700 -0.666 0.000 0.785 349 L N 5.777 126.459 121.223 -0.902 0.000 2.307 349 L HA 0.584 4.925 4.340 0.001 0.000 0.282 349 L C -1.118 175.077 176.870 -1.126 0.000 1.051 349 L CA -0.032 54.301 54.840 -0.844 0.000 0.804 349 L CB 0.007 41.750 42.059 -0.527 0.000 1.197 349 L HN 0.147 nan 8.230 nan 0.000 0.431 350 F N 2.412 121.982 119.950 -0.632 0.000 2.563 350 F HA 0.769 5.297 4.527 0.001 0.000 0.316 350 F C 0.650 176.090 175.800 -0.599 0.000 1.076 350 F CA -0.725 56.866 58.000 -0.682 0.000 0.921 350 F CB 2.133 40.537 39.000 -0.994 0.000 1.209 350 F HN 0.558 nan 8.300 nan 0.000 0.462 351 G N 0.207 108.951 108.800 -0.092 0.000 2.452 351 G HA2 0.554 4.514 3.960 0.001 0.000 0.324 351 G HA3 0.554 4.514 3.960 0.001 0.000 0.324 351 G C -1.965 173.022 174.900 0.146 0.000 1.214 351 G CA -0.767 44.369 45.100 0.060 0.000 0.947 351 G HN 0.893 nan 8.290 nan 0.000 0.478 352 C N 2.940 122.309 119.300 0.116 0.000 2.686 352 C HA 0.785 5.246 4.460 0.001 0.000 0.318 352 C C -1.267 173.927 174.990 0.340 0.000 1.160 352 C CA -0.751 58.417 59.018 0.250 0.000 1.396 352 C CB 0.773 28.682 27.740 0.281 0.000 1.924 352 C HN 0.718 nan 8.230 nan 0.000 0.471 353 L N 6.844 128.304 121.223 0.395 0.000 2.349 353 L HA 0.796 5.136 4.340 0.001 0.000 0.278 353 L C -0.812 176.274 176.870 0.359 0.000 0.996 353 L CA -0.064 54.996 54.840 0.366 0.000 0.825 353 L CB 1.302 43.575 42.059 0.356 0.000 1.243 353 L HN 0.788 nan 8.230 nan 0.000 0.412 354 Y N 0.964 121.349 120.300 0.142 0.000 2.571 354 Y HA 0.674 5.225 4.550 0.001 0.000 0.341 354 Y C -0.885 175.071 175.900 0.095 0.000 1.076 354 Y CA -1.196 56.970 58.100 0.111 0.000 1.029 354 Y CB 1.058 39.549 38.460 0.052 0.000 1.308 354 Y HN 0.564 nan 8.280 nan 0.000 0.461 355 E N 2.024 122.321 120.200 0.162 0.000 2.316 355 E HA 0.604 4.954 4.350 0.001 0.000 0.275 355 E C -0.708 175.907 176.600 0.025 0.000 1.029 355 E CA -0.372 56.070 56.400 0.069 0.000 0.871 355 E CB 1.265 31.073 29.700 0.180 0.000 1.022 355 E HN 0.801 nan 8.360 nan 0.000 0.418 356 A N 3.206 125.976 122.820 -0.085 0.000 2.530 356 A HA 0.496 4.816 4.320 0.001 0.000 0.288 356 A C -0.774 176.746 177.584 -0.108 0.000 1.172 356 A CA -0.956 51.041 52.037 -0.067 0.000 0.733 356 A CB 0.945 19.919 19.000 -0.044 0.000 1.320 356 A HN 0.685 nan 8.150 nan 0.000 0.419 357 N N 0.977 119.620 118.700 -0.095 0.000 2.696 357 N HA -0.173 4.567 4.740 0.001 0.000 0.256 357 N C -0.222 175.222 175.510 -0.110 0.000 1.031 357 N CA 1.714 54.716 53.050 -0.081 0.000 0.730 357 N CB -0.808 37.656 38.487 -0.038 0.000 0.894 357 N HN 1.007 nan 8.380 nan 0.000 0.544 358 D N -0.579 119.687 120.400 -0.223 0.000 2.689 358 D HA -0.274 4.367 4.640 0.001 0.000 0.237 358 D C -0.368 175.851 176.300 -0.136 0.000 1.148 358 D CA 1.526 55.376 54.000 -0.249 0.000 0.656 358 D CB -1.362 39.413 40.800 -0.041 0.000 1.050 358 D HN 0.616 nan 8.370 nan 0.000 0.426 359 Y N -2.892 117.409 120.300 0.002 0.000 4.409 359 Y HA -0.294 4.257 4.550 0.001 0.000 0.228 359 Y C 1.516 177.421 175.900 0.008 0.000 1.108 359 Y CA 1.137 59.233 58.100 -0.006 0.000 1.955 359 Y CB -2.233 36.209 38.460 -0.029 0.000 1.615 359 Y HN 0.372 nan 8.280 nan 0.000 0.665 360 E N 0.821 121.067 120.200 0.077 0.000 2.435 360 E HA 0.015 4.365 4.350 0.001 0.000 0.195 360 E C 0.975 177.623 176.600 0.080 0.000 1.029 360 E CA 0.985 57.431 56.400 0.075 0.000 0.865 360 E CB 0.311 30.035 29.700 0.039 0.000 0.833 360 E HN 0.754 nan 8.360 nan 0.000 0.510 361 E N -0.899 119.336 120.200 0.058 0.000 2.432 361 E HA 0.332 4.683 4.350 0.001 0.000 0.279 361 E C -1.159 175.445 176.600 0.006 0.000 1.099 361 E CA -0.738 55.691 56.400 0.049 0.000 0.859 361 E CB 0.796 30.494 29.700 -0.004 0.000 1.402 361 E HN -0.111 nan 8.360 nan 0.000 0.451 362 I N 1.624 122.200 120.570 0.010 0.000 2.447 362 I HA 0.360 4.530 4.170 0.001 0.000 0.287 362 I C -0.848 175.177 176.117 -0.154 0.000 1.023 362 I CA -1.171 60.109 61.300 -0.034 0.000 1.083 362 I CB 1.939 40.035 38.000 0.162 0.000 1.245 362 I HN 0.314 nan 8.210 nan 0.000 0.434 363 V N 6.131 125.801 119.914 -0.407 0.000 2.532 363 V HA 0.348 4.468 4.120 0.001 0.000 0.295 363 V C -0.516 175.480 176.094 -0.163 0.000 1.041 363 V CA -0.680 61.392 62.300 -0.380 0.000 0.926 363 V CB 1.942 33.406 31.823 -0.598 0.000 0.992 363 V HN 0.437 nan 8.190 nan 0.000 0.457 364 F N 5.560 125.433 119.950 -0.129 0.000 2.415 364 F HA 0.738 5.265 4.527 0.001 0.000 0.348 364 F C -0.770 175.135 175.800 0.176 0.000 1.119 364 F CA -0.883 57.144 58.000 0.045 0.000 1.069 364 F CB 1.244 40.274 39.000 0.050 0.000 1.124 364 F HN 0.355 nan 8.300 nan 0.000 0.472 365 L N 7.631 128.534 121.223 -0.533 0.000 2.365 365 L HA 0.616 4.956 4.340 0.001 0.000 0.273 365 L C -1.267 175.239 176.870 -0.606 0.000 1.000 365 L CA -0.581 54.066 54.840 -0.323 0.000 0.819 365 L CB 1.801 43.920 42.059 0.100 0.000 1.284 365 L HN 0.809 nan 8.230 nan 0.000 0.418 366 M N 5.808 125.203 119.600 -0.343 0.000 2.259 366 M HA 0.686 5.166 4.480 0.001 0.000 0.304 366 M C -1.811 174.523 176.300 0.057 0.000 1.019 366 M CA -0.462 54.697 55.300 -0.235 0.000 0.922 366 M CB 1.335 33.838 32.600 -0.162 0.000 1.600 366 M HN 0.566 nan 8.290 nan 0.000 0.433 367 F N 0.675 120.584 119.950 -0.069 0.000 2.741 367 F HA 0.866 5.393 4.527 0.001 0.000 0.313 367 F C -1.001 174.806 175.800 0.013 0.000 1.153 367 F CA -0.746 57.239 58.000 -0.025 0.000 0.931 367 F CB 0.885 39.876 39.000 -0.015 0.000 1.335 367 F HN 0.573 nan 8.300 nan 0.000 0.460 368 T N -0.771 113.864 114.554 0.134 0.000 2.949 368 T HA 0.438 4.789 4.350 0.001 0.000 0.287 368 T C 0.382 175.264 174.700 0.303 0.000 1.034 368 T CA -0.512 61.588 62.100 -0.001 0.000 1.018 368 T CB 1.749 70.588 68.868 -0.048 0.000 1.135 368 T HN 0.977 nan 8.240 nan 0.000 0.532 369 L N 0.723 122.086 121.223 0.233 0.000 2.093 369 L HA 0.147 4.487 4.340 0.001 0.000 0.208 369 L C 2.634 179.716 176.870 0.353 0.000 1.085 369 L CA 1.802 56.924 54.840 0.469 0.000 0.755 369 L CB -0.759 41.527 42.059 0.379 0.000 0.904 369 L HN 0.875 nan 8.230 nan 0.000 0.435 370 K N -0.924 119.596 120.400 0.200 0.000 2.057 370 K HA -0.227 4.093 4.320 0.001 0.000 0.207 370 K C 2.077 178.748 176.600 0.119 0.000 1.049 370 K CA 1.888 58.265 56.287 0.149 0.000 0.931 370 K CB -0.109 32.440 32.500 0.082 0.000 0.714 370 K HN 0.521 nan 8.250 nan 0.000 0.440 371 Q N -0.530 119.337 119.800 0.112 0.000 2.084 371 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 371 Q C 2.036 178.027 176.000 -0.016 0.000 0.978 371 Q CA 1.604 57.441 55.803 0.057 0.000 0.844 371 Q CB -0.048 28.739 28.738 0.083 0.000 0.898 371 Q HN 0.402 nan 8.270 nan 0.000 0.426 372 A N -0.159 122.662 122.820 0.002 0.000 1.903 372 A HA 0.024 4.345 4.320 0.001 0.000 0.213 372 A C 0.558 177.769 177.584 -0.622 0.000 1.185 372 A CA 0.623 52.452 52.037 -0.346 0.000 0.628 372 A CB 0.215 19.008 19.000 -0.345 0.000 0.830 372 A HN 0.284 nan 8.150 nan 0.000 0.446 373 F N -0.072 119.957 119.950 0.132 0.000 2.542 373 F HA 0.305 4.832 4.527 0.001 0.000 0.323 373 F C -1.651 174.228 175.800 0.132 0.000 1.411 373 F CA -1.974 56.102 58.000 0.127 0.000 1.124 373 F CB 1.167 40.276 39.000 0.181 0.000 1.331 373 F HN 0.112 nan 8.300 nan 0.000 0.560 374 P HA -0.231 nan 4.420 nan 0.000 0.220 374 P C 1.297 178.688 177.300 0.150 0.000 1.144 374 P CA 1.461 64.645 63.100 0.139 0.000 0.800 374 P CB 0.356 32.097 31.700 0.070 0.000 0.772 375 A N -0.991 121.928 122.820 0.166 0.000 2.169 375 A HA 0.016 4.336 4.320 0.001 0.000 0.212 375 A C 1.192 178.880 177.584 0.172 0.000 1.153 375 A CA 0.573 52.696 52.037 0.143 0.000 0.756 375 A CB -0.263 18.808 19.000 0.119 0.000 0.813 375 A HN 0.132 nan 8.150 nan 0.000 0.471 376 E N 0.000 120.347 120.200 0.246 0.000 2.725 376 E HA 0.000 4.350 4.350 0.001 0.000 0.291 376 E CA 0.000 56.577 56.400 0.295 0.000 0.976 376 E CB 0.000 29.884 29.700 0.306 0.000 0.812 376 E HN 0.000 nan 8.360 nan 0.000 0.440