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 2dso_1_F DATA FIRST_RESID 7 DATA SEQUENCE DLPTLFYSGK SNSAVPIISE SELQTITAEP WLEISKKGLQ LEGLNFDRQG DATA SEQUENCE QLFLLDVFEG NIFKINPETK EIKRPFVSHK ANPAAIKIHK DGRLFVCYLG DATA SEQUENCE DFKSTGGIFA ATENGDNLQD IIEDLSTAYC INDMVFDSKG GFYFTDFRGY DATA SEQUENCE STNPLGGVYY VSPDFRTVTP IIQNISVANG IALSTDEKVL WVTETTANRL DATA SEQUENCE HRIALEDDGV TIQPFGATIP YYFTGHEGPD SCCIDSDDNL YVAMYGQGRV DATA SEQUENCE LVFNKRGYPI GQILIPGRDE GHMLRSTHPQ FIPGTNQLII CSNDIEMGGG DATA SEQUENCE SMLYTVNGFA KGHQSFQFQL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.314 176.300 0.024 0.000 2.045 7 D CA 0.000 54.017 54.000 0.029 0.000 0.868 7 D CB 0.000 40.818 40.800 0.030 0.000 0.688 8 L N 1.241 122.469 121.223 0.008 0.000 2.417 8 L HA 0.437 4.777 4.340 0.000 0.000 0.268 8 L C -1.717 175.136 176.870 -0.029 0.000 1.158 8 L CA -1.474 53.362 54.840 -0.008 0.000 0.819 8 L CB 0.314 42.355 42.059 -0.029 0.000 1.112 8 L HN -0.113 nan 8.230 nan 0.000 0.458 9 P HA 0.030 nan 4.420 nan 0.000 0.264 9 P C -0.987 176.232 177.300 -0.136 0.000 1.183 9 P CA 0.343 63.414 63.100 -0.047 0.000 0.763 9 P CB 0.533 32.210 31.700 -0.038 0.000 0.807 10 T N 3.296 117.726 114.554 -0.207 0.000 2.900 10 T HA 0.490 4.840 4.350 0.000 0.000 0.295 10 T C -0.385 173.885 174.700 -0.718 0.000 1.044 10 T CA -0.600 61.199 62.100 -0.502 0.000 0.995 10 T CB 0.806 69.251 68.868 -0.705 0.000 1.072 10 T HN 0.116 nan 8.240 nan 0.000 0.473 11 L N 3.106 123.814 121.223 -0.858 0.000 2.264 11 L HA 0.585 4.925 4.340 0.000 0.000 0.289 11 L C -0.957 175.235 176.870 -1.130 0.000 1.044 11 L CA -0.606 53.636 54.840 -0.997 0.000 0.807 11 L CB 0.399 41.577 42.059 -1.467 0.000 1.192 11 L HN 0.552 nan 8.230 nan 0.000 0.425 12 F N 1.021 120.758 119.950 -0.355 0.000 2.523 12 F HA 0.332 4.859 4.527 0.000 0.000 0.329 12 F C -0.066 175.810 175.800 0.126 0.000 1.061 12 F CA -0.655 57.276 58.000 -0.115 0.000 0.967 12 F CB 0.887 39.875 39.000 -0.019 0.000 1.218 12 F HN 0.198 nan 8.300 nan 0.000 0.480 13 Y N 1.095 121.684 120.300 0.482 0.000 2.971 13 Y HA 0.209 4.759 4.550 0.000 0.000 0.384 13 Y C 0.649 176.674 175.900 0.209 0.000 1.166 13 Y CA -0.736 57.558 58.100 0.324 0.000 1.973 13 Y CB -1.061 37.520 38.460 0.202 0.000 2.082 13 Y HN 0.396 nan 8.280 nan 0.000 0.420 14 S N -1.441 114.456 115.700 0.329 0.000 2.638 14 S HA 0.836 5.306 4.470 0.000 0.000 0.298 14 S C 0.853 175.544 174.600 0.152 0.000 1.111 14 S CA -0.312 58.002 58.200 0.191 0.000 1.027 14 S CB 1.855 65.134 63.200 0.132 0.000 1.064 14 S HN 0.801 nan 8.310 nan 0.000 0.525 15 G N 2.115 110.971 108.800 0.094 0.000 2.614 15 G HA2 -0.331 3.629 3.960 0.000 0.000 0.303 15 G HA3 -0.331 3.629 3.960 0.000 0.000 0.303 15 G C 0.447 175.387 174.900 0.066 0.000 1.270 15 G CA 0.575 45.716 45.100 0.068 0.000 0.988 15 G HN 0.831 nan 8.290 nan 0.000 0.551 16 K N 0.483 120.915 120.400 0.054 0.000 2.504 16 K HA 0.125 4.445 4.320 0.000 0.000 0.195 16 K C 2.650 179.274 176.600 0.040 0.000 1.036 16 K CA 0.956 57.264 56.287 0.035 0.000 0.984 16 K CB -0.104 32.413 32.500 0.028 0.000 0.788 16 K HN 0.271 nan 8.250 nan 0.000 0.488 17 S N 1.214 116.966 115.700 0.088 0.000 2.515 17 S HA -0.070 4.400 4.470 0.000 0.000 0.231 17 S C 1.334 176.004 174.600 0.116 0.000 0.987 17 S CA 0.837 59.094 58.200 0.096 0.000 0.936 17 S CB -0.097 63.246 63.200 0.239 0.000 0.766 17 S HN 0.331 nan 8.310 nan 0.000 0.528 18 N N 1.051 119.820 118.700 0.116 0.000 2.280 18 N HA 0.138 4.878 4.740 0.000 0.000 0.192 18 N C 0.229 175.718 175.510 -0.035 0.000 1.109 18 N CA -0.056 53.034 53.050 0.066 0.000 0.855 18 N CB 0.290 38.831 38.487 0.090 0.000 0.974 18 N HN 0.136 nan 8.380 nan 0.000 0.482 19 S N -1.093 114.583 115.700 -0.041 0.000 2.610 19 S HA 0.554 5.024 4.470 0.000 0.000 0.273 19 S C 1.256 175.776 174.600 -0.134 0.000 1.274 19 S CA -0.146 58.003 58.200 -0.084 0.000 1.023 19 S CB 1.224 64.376 63.200 -0.081 0.000 0.962 19 S HN 0.298 nan 8.310 nan 0.000 0.523 20 A N 2.864 125.588 122.820 -0.161 0.000 1.968 20 A HA 0.159 4.479 4.320 0.000 0.000 0.217 20 A C 0.968 178.324 177.584 -0.379 0.000 1.169 20 A CA 1.327 53.248 52.037 -0.192 0.000 0.638 20 A CB -0.396 18.516 19.000 -0.147 0.000 0.812 20 A HN 1.526 nan 8.150 nan 0.000 0.446 21 V N -2.609 117.009 119.914 -0.492 0.000 2.502 21 V HA 0.338 4.458 4.120 0.000 0.000 0.261 21 V C -3.040 172.714 176.094 -0.566 0.000 0.996 21 V CA -2.018 59.663 62.300 -1.032 0.000 1.095 21 V CB 0.528 31.913 31.823 -0.731 0.000 1.325 21 V HN 0.252 nan 8.190 nan 0.000 0.574 22 P HA 0.337 nan 4.420 nan 0.000 0.271 22 P C -0.209 177.146 177.300 0.093 0.000 1.220 22 P CA 0.244 63.310 63.100 -0.056 0.000 0.768 22 P CB 1.592 33.284 31.700 -0.012 0.000 0.848 23 I N 5.537 126.151 120.570 0.075 0.000 2.287 23 I HA 0.402 4.572 4.170 0.000 0.000 0.290 23 I C 0.667 176.837 176.117 0.089 0.000 1.069 23 I CA -0.250 61.116 61.300 0.110 0.000 1.237 23 I CB 0.198 38.242 38.000 0.073 0.000 1.418 23 I HN 0.343 nan 8.210 nan 0.000 0.481 24 I N 3.713 124.349 120.570 0.110 0.000 3.004 24 I HA 0.384 4.554 4.170 0.000 0.000 0.305 24 I C -0.741 175.434 176.117 0.095 0.000 1.312 24 I CA -0.163 61.187 61.300 0.083 0.000 0.992 24 I CB 2.435 40.475 38.000 0.066 0.000 1.282 24 I HN 0.329 nan 8.210 nan 0.000 0.449 25 S N 2.955 118.699 115.700 0.074 0.000 2.651 25 S HA 0.324 4.794 4.470 0.000 0.000 0.291 25 S C 0.639 175.284 174.600 0.075 0.000 1.141 25 S CA -0.678 57.570 58.200 0.080 0.000 1.027 25 S CB 1.751 64.985 63.200 0.058 0.000 1.043 25 S HN 0.682 nan 8.310 nan 0.000 0.530 26 E N 1.320 121.577 120.200 0.094 0.000 2.118 26 E HA -0.165 4.185 4.350 0.000 0.000 0.195 26 E C 1.987 178.616 176.600 0.049 0.000 0.992 26 E CA 1.558 58.005 56.400 0.078 0.000 0.804 26 E CB -0.206 29.564 29.700 0.117 0.000 0.741 26 E HN 0.702 nan 8.360 nan 0.000 0.458 27 S N 0.963 116.692 115.700 0.048 0.000 2.442 27 S HA -0.150 4.320 4.470 0.000 0.000 0.236 27 S C 1.536 176.153 174.600 0.030 0.000 1.007 27 S CA 0.967 59.188 58.200 0.035 0.000 0.965 27 S CB -0.185 63.035 63.200 0.033 0.000 0.773 27 S HN 0.284 nan 8.310 nan 0.000 0.504 28 E N 0.632 120.851 120.200 0.033 0.000 2.474 28 E HA 0.305 4.655 4.350 0.000 0.000 0.195 28 E C -0.021 176.596 176.600 0.028 0.000 1.039 28 E CA -0.336 56.082 56.400 0.030 0.000 0.881 28 E CB 0.024 29.744 29.700 0.033 0.000 0.970 28 E HN 0.490 nan 8.360 nan 0.000 0.486 29 L N 2.051 123.288 121.223 0.023 0.000 2.483 29 L HA -0.009 4.331 4.340 0.000 0.000 0.275 29 L C 0.809 177.693 176.870 0.022 0.000 1.220 29 L CA 0.013 54.862 54.840 0.014 0.000 0.833 29 L CB 0.256 42.305 42.059 -0.017 0.000 1.102 29 L HN 0.160 nan 8.230 nan 0.000 0.490 30 Q N 1.742 121.567 119.800 0.041 0.000 2.255 30 Q HA 0.072 4.412 4.340 0.000 0.000 0.280 30 Q C -1.096 174.913 176.000 0.015 0.000 1.068 30 Q CA 0.255 56.087 55.803 0.049 0.000 0.911 30 Q CB 0.505 29.301 28.738 0.097 0.000 1.157 30 Q HN 0.594 nan 8.270 nan 0.000 0.380 31 T N 5.795 120.353 114.554 0.006 0.000 2.876 31 T HA 0.669 5.019 4.350 0.000 0.000 0.289 31 T C -0.426 174.264 174.700 -0.018 0.000 1.014 31 T CA -0.658 61.435 62.100 -0.012 0.000 0.986 31 T CB 0.852 69.717 68.868 -0.005 0.000 1.021 31 T HN 0.656 nan 8.240 nan 0.000 0.458 32 I N -1.380 119.169 120.570 -0.036 0.000 3.074 32 I HA 0.761 4.931 4.170 0.000 0.000 0.310 32 I C -0.938 175.157 176.117 -0.037 0.000 1.153 32 I CA -1.013 60.265 61.300 -0.036 0.000 0.993 32 I CB 2.569 40.531 38.000 -0.064 0.000 1.237 32 I HN 0.363 nan 8.210 nan 0.000 0.443 33 T N 2.892 117.430 114.554 -0.026 0.000 2.779 33 T HA 0.659 5.009 4.350 0.000 0.000 0.280 33 T C 0.157 174.846 174.700 -0.018 0.000 0.987 33 T CA -0.367 61.716 62.100 -0.029 0.000 0.966 33 T CB 1.417 70.276 68.868 -0.016 0.000 0.933 33 T HN 0.821 nan 8.240 nan 0.000 0.442 34 A N 3.403 126.205 122.820 -0.030 0.000 2.425 34 A HA 0.425 4.746 4.320 0.000 0.000 0.242 34 A C 0.399 178.060 177.584 0.129 0.000 1.077 34 A CA -0.337 51.717 52.037 0.028 0.000 0.781 34 A CB 0.251 19.266 19.000 0.025 0.000 1.020 34 A HN 0.694 nan 8.150 nan 0.000 0.494 35 E N 1.993 122.294 120.200 0.167 0.000 2.204 35 E HA 0.356 4.706 4.350 0.000 0.000 0.276 35 E C -2.488 174.272 176.600 0.267 0.000 0.974 35 E CA -1.954 54.562 56.400 0.194 0.000 0.815 35 E CB 1.217 30.986 29.700 0.115 0.000 1.119 35 E HN 0.451 nan 8.360 nan 0.000 0.393 36 P HA -0.068 nan 4.420 nan 0.000 0.268 36 P C -0.074 177.254 177.300 0.047 0.000 1.204 36 P CA 0.238 63.299 63.100 -0.065 0.000 0.768 36 P CB 0.741 32.398 31.700 -0.072 0.000 0.842 37 W N 5.381 126.544 121.300 -0.228 0.000 2.952 37 W HA 0.366 5.026 4.660 0.000 0.000 0.251 37 W C -0.874 175.560 176.519 -0.142 0.000 1.144 37 W CA 0.442 57.708 57.345 -0.132 0.000 1.551 37 W CB 0.424 29.830 29.460 -0.090 0.000 0.978 37 W HN 0.215 nan 8.180 nan 0.000 0.648 38 L N 1.552 122.687 121.223 -0.147 0.000 2.676 38 L HA 0.291 4.631 4.340 0.000 0.000 0.262 38 L C -0.975 175.757 176.870 -0.231 0.000 0.932 38 L CA -0.707 53.943 54.840 -0.317 0.000 0.932 38 L CB 1.429 43.166 42.059 -0.537 0.000 1.355 38 L HN -0.017 nan 8.230 nan 0.000 0.421 39 E N 4.756 124.822 120.200 -0.223 0.000 2.180 39 E HA 0.173 4.523 4.350 0.000 0.000 0.283 39 E C 0.397 176.875 176.600 -0.202 0.000 1.061 39 E CA -0.454 55.833 56.400 -0.188 0.000 0.861 39 E CB 0.747 30.357 29.700 -0.150 0.000 1.056 39 E HN 0.679 nan 8.360 nan 0.000 0.407 40 I N 2.389 122.835 120.570 -0.207 0.000 2.333 40 I HA -0.042 4.128 4.170 0.000 0.000 0.246 40 I C 1.152 177.106 176.117 -0.271 0.000 1.106 40 I CA 0.876 61.998 61.300 -0.296 0.000 1.411 40 I CB -0.473 37.320 38.000 -0.344 0.000 1.082 40 I HN 0.362 nan 8.210 nan 0.000 0.420 41 S N -0.896 114.701 115.700 -0.172 0.000 2.567 41 S HA 0.328 4.798 4.470 0.000 0.000 0.270 41 S C 0.310 174.874 174.600 -0.059 0.000 1.152 41 S CA -0.653 57.480 58.200 -0.111 0.000 0.835 41 S CB 1.503 64.650 63.200 -0.089 0.000 1.115 41 S HN 0.073 nan 8.310 nan 0.000 0.459 42 K N 0.859 121.237 120.400 -0.037 0.000 2.365 42 K HA 0.158 4.478 4.320 0.000 0.000 0.197 42 K C 0.129 176.733 176.600 0.007 0.000 1.042 42 K CA 0.497 56.773 56.287 -0.017 0.000 0.987 42 K CB 0.074 32.564 32.500 -0.016 0.000 0.779 42 K HN 0.401 nan 8.250 nan 0.000 0.484 43 K N 0.741 121.150 120.400 0.015 0.000 2.118 43 K HA 0.190 4.510 4.320 0.000 0.000 0.264 43 K C 0.256 176.889 176.600 0.056 0.000 1.000 43 K CA -0.515 55.797 56.287 0.040 0.000 0.929 43 K CB 1.257 33.787 32.500 0.050 0.000 1.021 43 K HN -0.035 nan 8.250 nan 0.000 0.463 44 G N 2.443 111.290 108.800 0.079 0.000 2.372 44 G HA2 0.332 4.292 3.960 0.000 0.000 0.286 44 G HA3 0.332 4.292 3.960 0.000 0.000 0.286 44 G C -0.413 174.566 174.900 0.131 0.000 1.153 44 G CA -0.383 44.779 45.100 0.103 0.000 0.985 44 G HN 0.328 nan 8.290 nan 0.000 0.429 45 L N 1.643 122.936 121.223 0.117 0.000 2.365 45 L HA 0.340 4.680 4.340 0.000 0.000 0.273 45 L C 0.133 177.060 176.870 0.096 0.000 1.000 45 L CA -1.059 53.858 54.840 0.128 0.000 0.819 45 L CB 2.484 44.619 42.059 0.127 0.000 1.284 45 L HN 0.420 nan 8.230 nan 0.000 0.418 46 Q N 3.237 123.052 119.800 0.025 0.000 2.664 46 Q HA 0.303 4.643 4.340 0.000 0.000 0.223 46 Q C -0.860 175.092 176.000 -0.080 0.000 1.298 46 Q CA 0.064 55.813 55.803 -0.090 0.000 0.965 46 Q CB -0.171 28.234 28.738 -0.554 0.000 1.510 46 Q HN 0.433 nan 8.270 nan 0.000 0.567 47 L N 2.173 123.408 121.223 0.021 0.000 2.456 47 L HA 0.272 4.613 4.340 0.000 0.000 0.272 47 L C 0.688 177.571 176.870 0.022 0.000 1.189 47 L CA 0.368 55.231 54.840 0.038 0.000 0.846 47 L CB 0.358 42.452 42.059 0.059 0.000 1.111 47 L HN 0.552 nan 8.230 nan 0.000 0.475 48 E N 0.548 120.750 120.200 0.004 0.000 2.415 48 E HA 0.240 4.591 4.350 0.000 0.000 0.271 48 E C -0.338 176.217 176.600 -0.075 0.000 1.094 48 E CA 0.026 56.427 56.400 0.003 0.000 0.881 48 E CB 1.777 31.457 29.700 -0.033 0.000 1.581 48 E HN 0.642 nan 8.360 nan 0.000 0.460 49 G N 1.710 110.432 108.800 -0.130 0.000 2.386 49 G HA2 -0.252 3.708 3.960 0.000 0.000 0.295 49 G HA3 -0.252 3.708 3.960 0.000 0.000 0.295 49 G C 0.064 174.723 174.900 -0.402 0.000 0.979 49 G CA 0.899 45.809 45.100 -0.317 0.000 1.193 49 G HN 0.178 nan 8.290 nan 0.000 0.508 50 L N 0.487 121.309 121.223 -0.669 0.000 2.416 50 L HA 0.406 4.746 4.340 0.000 0.000 0.272 50 L C 0.775 177.491 176.870 -0.257 0.000 1.161 50 L CA -0.220 54.397 54.840 -0.371 0.000 0.845 50 L CB 0.874 42.768 42.059 -0.275 0.000 1.119 50 L HN 0.460 nan 8.230 nan 0.000 0.464 51 N N 2.422 121.019 118.700 -0.172 0.000 2.666 51 N HA 0.276 5.016 4.740 0.000 0.000 0.260 51 N C -1.619 173.906 175.510 0.025 0.000 1.077 51 N CA -0.493 52.564 53.050 0.011 0.000 1.026 51 N CB 1.354 39.868 38.487 0.044 0.000 1.653 51 N HN 0.213 nan 8.380 nan 0.000 0.533 52 F N 1.679 121.778 119.950 0.249 0.000 2.394 52 F HA 0.224 4.751 4.527 0.000 0.000 0.340 52 F C 1.136 177.107 175.800 0.286 0.000 1.105 52 F CA -0.418 57.772 58.000 0.316 0.000 1.124 52 F CB 0.841 40.062 39.000 0.367 0.000 1.145 52 F HN 0.442 nan 8.300 nan 0.000 0.505 53 D N 1.513 122.209 120.400 0.492 0.000 2.423 53 D HA 0.132 4.772 4.640 0.000 0.000 0.255 53 D C 1.195 177.704 176.300 0.349 0.000 1.174 53 D CA -0.654 53.535 54.000 0.314 0.000 1.008 53 D CB 0.466 41.496 40.800 0.383 0.000 1.101 53 D HN 0.530 nan 8.370 nan 0.000 0.516 54 R N -0.977 119.643 120.500 0.201 0.000 2.211 54 R HA -0.149 4.191 4.340 0.000 0.000 0.240 54 R C 1.212 177.683 176.300 0.285 0.000 1.144 54 R CA 1.203 57.472 56.100 0.281 0.000 0.992 54 R CB 0.041 30.417 30.300 0.128 0.000 0.869 54 R HN 0.442 nan 8.270 nan 0.000 0.462 55 Q N -1.057 118.888 119.800 0.242 0.000 2.403 55 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 55 Q C 1.040 177.162 176.000 0.204 0.000 0.932 55 Q CA 0.855 56.770 55.803 0.187 0.000 0.945 55 Q CB 1.042 29.875 28.738 0.157 0.000 1.045 55 Q HN 0.580 nan 8.270 nan 0.000 0.511 56 G N 0.926 109.906 108.800 0.300 0.000 2.143 56 G HA2 -0.212 3.749 3.960 0.000 0.000 0.249 56 G HA3 -0.212 3.749 3.960 0.000 0.000 0.249 56 G C 0.041 175.186 174.900 0.409 0.000 0.981 56 G CA -0.107 45.177 45.100 0.307 0.000 0.665 56 G HN 0.203 nan 8.290 nan 0.000 0.528 57 Q N -0.537 119.465 119.800 0.336 0.000 2.259 57 Q HA 0.619 4.959 4.340 0.000 0.000 0.249 57 Q C 0.143 176.220 176.000 0.128 0.000 0.914 57 Q CA -0.729 55.187 55.803 0.190 0.000 0.904 57 Q CB 1.940 30.704 28.738 0.044 0.000 1.213 57 Q HN 0.452 nan 8.270 nan 0.000 0.428 58 L N 2.515 123.685 121.223 -0.089 0.000 2.292 58 L HA 0.448 4.788 4.340 0.000 0.000 0.284 58 L C -1.365 175.264 176.870 -0.402 0.000 1.065 58 L CA 0.065 54.668 54.840 -0.395 0.000 0.806 58 L CB 0.277 42.087 42.059 -0.416 0.000 1.175 58 L HN 0.378 nan 8.230 nan 0.000 0.431 59 F N 5.966 125.795 119.950 -0.202 0.000 2.469 59 F HA 0.733 5.261 4.527 0.000 0.000 0.332 59 F C -0.043 175.679 175.800 -0.129 0.000 1.103 59 F CA -0.444 57.499 58.000 -0.095 0.000 0.979 59 F CB 1.681 40.652 39.000 -0.049 0.000 1.137 59 F HN 0.521 nan 8.300 nan 0.000 0.463 60 L N 1.874 123.172 121.223 0.126 0.000 2.801 60 L HA 0.935 5.275 4.340 0.000 0.000 0.264 60 L C -1.970 174.954 176.870 0.089 0.000 1.086 60 L CA -1.357 53.515 54.840 0.054 0.000 0.920 60 L CB 2.127 44.204 42.059 0.031 0.000 1.529 60 L HN 0.484 nan 8.230 nan 0.000 0.399 61 L N -1.617 119.635 121.223 0.049 0.000 2.502 61 L HA 0.877 5.217 4.340 0.000 0.000 0.253 61 L C -1.624 175.269 176.870 0.038 0.000 1.070 61 L CA -0.520 54.309 54.840 -0.018 0.000 0.871 61 L CB 1.384 43.367 42.059 -0.127 0.000 1.487 61 L HN 0.794 nan 8.230 nan 0.000 0.408 62 D N -1.209 119.184 120.400 -0.012 0.000 2.492 62 D HA 0.535 5.175 4.640 0.000 0.000 0.248 62 D C 0.561 176.786 176.300 -0.124 0.000 1.101 62 D CA -0.788 53.206 54.000 -0.009 0.000 0.840 62 D CB 1.965 42.837 40.800 0.121 0.000 1.209 62 D HN 0.353 nan 8.370 nan 0.000 0.524 63 V N 1.976 121.730 119.914 -0.267 0.000 2.252 63 V HA -0.272 3.848 4.120 0.000 0.000 0.249 63 V C 1.620 177.600 176.094 -0.190 0.000 1.056 63 V CA 1.546 63.640 62.300 -0.342 0.000 1.022 63 V CB -0.896 30.543 31.823 -0.640 0.000 0.641 63 V HN 0.587 nan 8.190 nan 0.000 0.445 64 F N 0.247 120.246 119.950 0.082 0.000 2.456 64 F HA 0.057 4.584 4.527 0.000 0.000 0.298 64 F C 2.300 178.125 175.800 0.043 0.000 1.104 64 F CA 0.604 58.652 58.000 0.080 0.000 1.435 64 F CB -0.605 38.456 39.000 0.102 0.000 1.078 64 F HN 0.257 nan 8.300 nan 0.000 0.546 65 E N -1.039 119.250 120.200 0.149 0.000 2.447 65 E HA 0.220 4.570 4.350 0.000 0.000 0.204 65 E C 1.712 178.308 176.600 -0.007 0.000 0.977 65 E CA 0.478 56.924 56.400 0.077 0.000 0.950 65 E CB 0.261 30.005 29.700 0.074 0.000 0.975 65 E HN 0.312 nan 8.360 nan 0.000 0.496 66 G N 2.476 111.250 108.800 -0.044 0.000 2.143 66 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 66 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 66 G C -0.023 174.750 174.900 -0.213 0.000 0.991 66 G CA 0.018 45.056 45.100 -0.104 0.000 0.689 66 G HN 0.137 nan 8.290 nan 0.000 0.522 67 N N 0.288 118.818 118.700 -0.284 0.000 2.518 67 N HA 0.360 5.100 4.740 0.000 0.000 0.266 67 N C 0.295 175.362 175.510 -0.738 0.000 1.196 67 N CA 0.219 52.932 53.050 -0.561 0.000 0.947 67 N CB 0.813 38.832 38.487 -0.779 0.000 1.098 67 N HN 0.126 nan 8.380 nan 0.000 0.450 68 I N 2.980 123.057 120.570 -0.821 0.000 2.378 68 I HA 0.358 4.528 4.170 0.000 0.000 0.291 68 I C -0.347 175.415 176.117 -0.592 0.000 0.992 68 I CA -0.428 60.474 61.300 -0.665 0.000 1.154 68 I CB 0.288 37.731 38.000 -0.928 0.000 1.315 68 I HN 0.220 nan 8.210 nan 0.000 0.448 69 F N 4.774 124.683 119.950 -0.068 0.000 2.492 69 F HA 0.538 5.065 4.527 0.000 0.000 0.327 69 F C 0.439 176.158 175.800 -0.134 0.000 1.079 69 F CA -0.850 57.104 58.000 -0.076 0.000 0.967 69 F CB 1.668 40.615 39.000 -0.087 0.000 1.169 69 F HN 0.263 nan 8.300 nan 0.000 0.472 70 K N 3.559 123.945 120.400 -0.023 0.000 2.463 70 K HA 0.692 5.012 4.320 0.000 0.000 0.255 70 K C -1.642 174.820 176.600 -0.230 0.000 0.942 70 K CA -0.310 55.729 56.287 -0.413 0.000 0.814 70 K CB 1.206 33.405 32.500 -0.502 0.000 1.122 70 K HN 0.675 nan 8.250 nan 0.000 0.425 71 I N 2.824 123.246 120.570 -0.246 0.000 2.509 71 I HA 0.224 4.394 4.170 0.000 0.000 0.293 71 I C -0.379 175.691 176.117 -0.079 0.000 1.020 71 I CA -1.111 60.107 61.300 -0.136 0.000 1.088 71 I CB 1.914 39.853 38.000 -0.101 0.000 1.267 71 I HN 0.548 nan 8.210 nan 0.000 0.430 72 N N 7.243 125.908 118.700 -0.057 0.000 2.420 72 N HA 0.249 4.990 4.740 0.000 0.000 0.249 72 N C -2.068 173.462 175.510 0.034 0.000 1.033 72 N CA -1.937 51.114 53.050 0.001 0.000 0.944 72 N CB 1.770 40.246 38.487 -0.019 0.000 1.113 72 N HN 0.238 nan 8.380 nan 0.000 0.502 73 P HA -0.104 nan 4.420 nan 0.000 0.217 73 P C 0.518 177.921 177.300 0.171 0.000 1.148 73 P CA 1.328 64.618 63.100 0.317 0.000 0.828 73 P CB 0.508 32.476 31.700 0.446 0.000 0.783 74 E N -1.336 118.919 120.200 0.093 0.000 2.060 74 E HA -0.075 4.275 4.350 0.000 0.000 0.189 74 E C 1.783 178.374 176.600 -0.015 0.000 0.974 74 E CA 1.731 58.159 56.400 0.048 0.000 0.808 74 E CB -0.432 29.294 29.700 0.043 0.000 0.768 74 E HN 0.343 nan 8.360 nan 0.000 0.453 75 T N -1.863 112.668 114.554 -0.038 0.000 3.044 75 T HA 0.100 4.450 4.350 0.000 0.000 0.250 75 T C 0.763 175.387 174.700 -0.127 0.000 1.081 75 T CA -0.150 61.908 62.100 -0.069 0.000 1.040 75 T CB 0.289 69.128 68.868 -0.049 0.000 0.962 75 T HN -0.114 nan 8.240 nan 0.000 0.506 76 K N 0.729 121.022 120.400 -0.179 0.000 3.341 76 K HA -0.163 4.157 4.320 0.000 0.000 0.305 76 K C -0.007 176.466 176.600 -0.211 0.000 1.270 76 K CA 0.812 56.926 56.287 -0.287 0.000 0.897 76 K CB -2.062 30.230 32.500 -0.346 0.000 1.264 76 K HN 0.834 nan 8.250 nan 0.000 0.468 77 E N 0.844 120.960 120.200 -0.140 0.000 2.344 77 E HA 0.238 4.588 4.350 0.000 0.000 0.270 77 E C -0.299 176.234 176.600 -0.112 0.000 1.021 77 E CA -0.072 56.264 56.400 -0.107 0.000 0.887 77 E CB 0.459 30.117 29.700 -0.069 0.000 0.997 77 E HN 0.192 nan 8.360 nan 0.000 0.429 78 I N 4.750 125.258 120.570 -0.105 0.000 2.378 78 I HA 0.330 4.500 4.170 0.000 0.000 0.291 78 I C -0.098 176.005 176.117 -0.022 0.000 0.992 78 I CA -0.658 60.585 61.300 -0.094 0.000 1.154 78 I CB 1.561 39.468 38.000 -0.155 0.000 1.315 78 I HN 0.356 nan 8.210 nan 0.000 0.448 79 K N 4.927 125.342 120.400 0.025 0.000 2.385 79 K HA 0.543 4.864 4.320 0.000 0.000 0.248 79 K C -0.496 176.206 176.600 0.170 0.000 0.955 79 K CA -1.089 55.242 56.287 0.072 0.000 0.816 79 K CB 2.492 35.012 32.500 0.032 0.000 1.250 79 K HN 0.283 nan 8.250 nan 0.000 0.434 80 R N 3.256 123.843 120.500 0.145 0.000 2.587 80 R HA 0.179 4.519 4.340 0.000 0.000 0.283 80 R C -1.862 174.465 176.300 0.044 0.000 1.472 80 R CA -1.999 54.144 56.100 0.072 0.000 1.578 80 R CB 0.214 30.558 30.300 0.073 0.000 1.130 80 R HN 0.554 nan 8.270 nan 0.000 0.602 81 P HA -0.148 nan 4.420 nan 0.000 0.215 81 P C 0.169 177.660 177.300 0.319 0.000 1.163 81 P CA 1.419 64.659 63.100 0.234 0.000 0.894 81 P CB 0.052 31.985 31.700 0.389 0.000 0.791 82 F N -3.405 116.541 119.950 -0.007 0.000 2.789 82 F HA 0.662 5.189 4.527 0.000 0.000 0.319 82 F C -1.625 174.140 175.800 -0.058 0.000 1.168 82 F CA -1.859 56.127 58.000 -0.022 0.000 0.934 82 F CB 0.675 39.677 39.000 0.003 0.000 1.375 82 F HN -0.365 nan 8.300 nan 0.000 0.480 83 V N 1.382 121.312 119.914 0.026 0.000 2.555 83 V HA 0.541 4.661 4.120 0.000 0.000 0.302 83 V C -0.068 176.049 176.094 0.039 0.000 1.038 83 V CA -0.862 61.373 62.300 -0.108 0.000 0.887 83 V CB 1.501 33.294 31.823 -0.050 0.000 0.991 83 V HN 0.995 nan 8.190 nan 0.000 0.434 84 S N 2.818 118.490 115.700 -0.047 0.000 2.549 84 S HA 0.033 4.503 4.470 0.000 0.000 0.286 84 S C 1.232 175.807 174.600 -0.041 0.000 1.314 84 S CA -0.164 58.075 58.200 0.065 0.000 1.062 84 S CB 0.119 63.331 63.200 0.020 0.000 0.865 84 S HN 0.950 nan 8.310 nan 0.000 0.498 85 H N 3.085 122.006 119.070 -0.248 0.000 2.548 85 H HA 0.357 4.913 4.556 0.000 0.000 0.265 85 H C -0.257 174.858 175.328 -0.354 0.000 0.969 85 H CA -0.172 55.706 56.048 -0.283 0.000 1.155 85 H CB 0.032 29.596 29.762 -0.330 0.000 1.394 85 H HN 0.286 nan 8.280 nan 0.000 0.570 86 K N 1.512 121.354 120.400 -0.930 0.000 2.164 86 K HA 0.551 4.871 4.320 0.000 0.000 0.258 86 K C -0.174 176.158 176.600 -0.446 0.000 0.951 86 K CA -0.687 55.064 56.287 -0.893 0.000 0.844 86 K CB 2.426 33.932 32.500 -1.656 0.000 1.099 86 K HN 0.251 nan 8.250 nan 0.000 0.435 87 A N 2.955 125.606 122.820 -0.282 0.000 2.477 87 A HA 0.140 4.460 4.320 0.000 0.000 0.246 87 A C 0.158 177.711 177.584 -0.052 0.000 1.078 87 A CA -0.107 51.853 52.037 -0.128 0.000 0.770 87 A CB -0.271 18.661 19.000 -0.113 0.000 1.011 87 A HN 0.854 nan 8.150 nan 0.000 0.494 88 N N 0.170 118.862 118.700 -0.014 0.000 2.671 88 N HA -0.109 4.631 4.740 0.000 0.000 0.261 88 N C -2.603 172.939 175.510 0.053 0.000 1.053 88 N CA 1.080 54.154 53.050 0.039 0.000 0.732 88 N CB -1.452 37.031 38.487 -0.006 0.000 0.887 88 N HN 0.593 nan 8.380 nan 0.000 0.546 89 P HA 0.184 nan 4.420 nan 0.000 0.271 89 P C 0.151 177.431 177.300 -0.033 0.000 1.218 89 P CA -0.070 63.057 63.100 0.045 0.000 0.780 89 P CB 1.237 32.943 31.700 0.010 0.000 0.901 90 A N 1.450 124.238 122.820 -0.053 0.000 2.427 90 A HA 0.626 4.946 4.320 0.000 0.000 0.225 90 A C 0.544 178.083 177.584 -0.075 0.000 1.257 90 A CA 0.523 52.500 52.037 -0.101 0.000 0.985 90 A CB 0.217 19.116 19.000 -0.169 0.000 1.136 90 A HN 0.706 nan 8.150 nan 0.000 0.538 91 A N -0.335 122.441 122.820 -0.073 0.000 2.589 91 A HA 0.708 5.028 4.320 0.000 0.000 0.296 91 A C -1.513 176.014 177.584 -0.094 0.000 1.062 91 A CA -0.309 51.695 52.037 -0.055 0.000 0.686 91 A CB 0.761 19.760 19.000 -0.001 0.000 1.282 91 A HN 0.257 nan 8.150 nan 0.000 0.404 92 I N 1.161 121.678 120.570 -0.088 0.000 2.436 92 I HA 0.473 4.643 4.170 0.000 0.000 0.289 92 I C -0.708 175.385 176.117 -0.039 0.000 1.010 92 I CA -0.708 60.541 61.300 -0.086 0.000 1.098 92 I CB 2.234 40.187 38.000 -0.078 0.000 1.266 92 I HN 0.495 nan 8.210 nan 0.000 0.434 93 K N 6.361 126.755 120.400 -0.010 0.000 2.426 93 K HA 0.605 4.925 4.320 0.000 0.000 0.254 93 K C -0.973 175.731 176.600 0.174 0.000 0.936 93 K CA -0.308 56.017 56.287 0.064 0.000 0.801 93 K CB 1.851 34.325 32.500 -0.045 0.000 1.139 93 K HN 0.438 nan 8.250 nan 0.000 0.424 94 I N 3.424 124.073 120.570 0.132 0.000 2.365 94 I HA 0.178 4.348 4.170 0.000 0.000 0.291 94 I C 0.619 176.766 176.117 0.049 0.000 1.004 94 I CA -0.748 60.600 61.300 0.079 0.000 1.311 94 I CB 0.786 38.756 38.000 -0.049 0.000 1.401 94 I HN 0.536 nan 8.210 nan 0.000 0.491 95 H N 6.372 125.393 119.070 -0.082 0.000 2.547 95 H HA 0.091 4.647 4.556 0.000 0.000 0.362 95 H C 0.792 175.862 175.328 -0.430 0.000 1.181 95 H CA 0.170 55.989 56.048 -0.381 0.000 1.376 95 H CB 1.326 30.986 29.762 -0.170 0.000 1.488 95 H HN 0.620 nan 8.280 nan 0.000 0.583 96 K N 1.363 121.220 120.400 -0.906 0.000 2.152 96 K HA -0.176 4.144 4.320 0.000 0.000 0.206 96 K C 0.768 177.260 176.600 -0.179 0.000 1.048 96 K CA 2.040 57.840 56.287 -0.811 0.000 0.933 96 K CB -0.021 31.643 32.500 -1.395 0.000 0.721 96 K HN 0.649 nan 8.250 nan 0.000 0.447 97 D N -1.688 118.845 120.400 0.222 0.000 2.349 97 D HA 0.033 4.673 4.640 0.000 0.000 0.224 97 D C 1.098 177.408 176.300 0.017 0.000 1.029 97 D CA 0.853 54.889 54.000 0.060 0.000 0.879 97 D CB 0.379 41.172 40.800 -0.011 0.000 0.906 97 D HN 0.428 nan 8.370 nan 0.000 0.528 98 G N -0.108 108.705 108.800 0.022 0.000 2.254 98 G HA2 -0.290 3.671 3.960 0.000 0.000 0.225 98 G HA3 -0.290 3.671 3.960 0.000 0.000 0.225 98 G C 0.438 175.348 174.900 0.017 0.000 1.003 98 G CA -0.183 44.920 45.100 0.005 0.000 0.622 98 G HN 0.436 nan 8.290 nan 0.000 0.507 99 R N -0.215 120.327 120.500 0.071 0.000 2.734 99 R HA 0.464 4.804 4.340 0.000 0.000 0.266 99 R C -0.294 176.102 176.300 0.160 0.000 1.044 99 R CA -0.140 56.014 56.100 0.090 0.000 1.128 99 R CB 0.355 30.739 30.300 0.141 0.000 1.010 99 R HN 0.140 nan 8.270 nan 0.000 0.461 100 L N 3.468 124.714 121.223 0.038 0.000 2.272 100 L HA 0.311 4.651 4.340 0.000 0.000 0.289 100 L C -0.815 176.080 176.870 0.040 0.000 1.032 100 L CA 0.197 55.046 54.840 0.014 0.000 0.810 100 L CB 0.777 42.755 42.059 -0.134 0.000 1.205 100 L HN 0.364 nan 8.230 nan 0.000 0.422 101 F N 3.449 123.311 119.950 -0.148 0.000 2.410 101 F HA 0.505 5.032 4.527 0.000 0.000 0.349 101 F C 0.139 175.704 175.800 -0.391 0.000 1.117 101 F CA -0.723 57.112 58.000 -0.275 0.000 1.104 101 F CB 1.478 40.318 39.000 -0.267 0.000 1.122 101 F HN 0.008 nan 8.300 nan 0.000 0.483 102 V N 3.557 123.153 119.914 -0.530 0.000 2.409 102 V HA 0.302 4.422 4.120 0.000 0.000 0.291 102 V C -0.411 175.465 176.094 -0.363 0.000 1.020 102 V CA -0.929 61.039 62.300 -0.553 0.000 0.848 102 V CB 1.313 32.550 31.823 -0.977 0.000 0.990 102 V HN 0.817 nan 8.190 nan 0.000 0.430 103 C N 6.015 125.197 119.300 -0.197 0.000 2.452 103 C HA 0.724 5.184 4.460 0.000 0.000 0.379 103 C C -0.173 174.813 174.990 -0.007 0.000 1.275 103 C CA -0.718 58.209 59.018 -0.153 0.000 2.056 103 C CB -0.605 27.040 27.740 -0.158 0.000 2.506 103 C HN 0.874 nan 8.230 nan 0.000 0.560 104 Y N -0.050 120.188 120.300 -0.103 0.000 2.553 104 Y HA 0.683 5.233 4.550 0.000 0.000 0.347 104 Y C -0.094 175.775 175.900 -0.051 0.000 1.019 104 Y CA -1.498 56.562 58.100 -0.066 0.000 1.032 104 Y CB 0.467 38.914 38.460 -0.023 0.000 1.284 104 Y HN 0.427 nan 8.280 nan 0.000 0.466 105 L N 2.365 123.627 121.223 0.066 0.000 2.529 105 L HA 0.352 4.693 4.340 0.000 0.000 0.223 105 L C 1.584 178.417 176.870 -0.062 0.000 1.113 105 L CA 0.511 55.367 54.840 0.028 0.000 0.861 105 L CB -0.508 41.651 42.059 0.167 0.000 1.012 105 L HN 1.207 nan 8.230 nan 0.000 0.461 106 G N 2.282 111.088 108.800 0.010 0.000 2.622 106 G HA2 -0.439 3.521 3.960 0.000 0.000 0.307 106 G HA3 -0.439 3.521 3.960 0.000 0.000 0.307 106 G C 0.446 175.147 174.900 -0.332 0.000 1.226 106 G CA 0.592 45.669 45.100 -0.039 0.000 0.997 106 G HN 0.527 nan 8.290 nan 0.000 0.551 107 D N 0.464 120.737 120.400 -0.210 0.000 2.325 107 D HA 0.314 4.954 4.640 0.000 0.000 0.225 107 D C 1.305 177.556 176.300 -0.081 0.000 1.096 107 D CA 0.555 54.430 54.000 -0.208 0.000 0.844 107 D CB -0.545 40.235 40.800 -0.033 0.000 0.925 107 D HN 0.935 nan 8.370 nan 0.000 0.513 108 F N -0.851 119.177 119.950 0.131 0.000 2.794 108 F HA -0.317 4.210 4.527 0.000 0.000 0.335 108 F C 1.562 177.434 175.800 0.121 0.000 0.653 108 F CA 0.981 59.074 58.000 0.154 0.000 1.266 108 F CB -1.424 37.672 39.000 0.160 0.000 1.666 108 F HN 0.117 nan 8.300 nan 0.000 0.314 109 K N -0.696 119.829 120.400 0.209 0.000 2.424 109 K HA 0.246 4.566 4.320 0.000 0.000 0.200 109 K C 1.549 178.202 176.600 0.088 0.000 1.279 109 K CA 1.065 57.439 56.287 0.144 0.000 0.918 109 K CB 0.696 33.264 32.500 0.114 0.000 1.287 109 K HN 0.247 nan 8.250 nan 0.000 0.502 110 S N -0.869 114.867 115.700 0.059 0.000 2.298 110 S HA -0.068 4.402 4.470 0.000 0.000 0.249 110 S C 0.996 175.598 174.600 0.004 0.000 0.952 110 S CA 0.010 58.221 58.200 0.019 0.000 1.557 110 S CB -0.074 63.122 63.200 -0.006 0.000 1.218 110 S HN 0.135 nan 8.310 nan 0.000 0.613 111 T N 0.592 115.156 114.554 0.016 0.000 3.366 111 T HA 0.526 4.876 4.350 0.000 0.000 0.249 111 T C 0.894 175.619 174.700 0.042 0.000 1.028 111 T CA 0.296 62.412 62.100 0.027 0.000 0.938 111 T CB -0.237 68.650 68.868 0.031 0.000 1.046 111 T HN 0.585 nan 8.240 nan 0.000 0.587 112 G N -0.627 108.142 108.800 -0.052 0.000 2.557 112 G HA2 0.704 4.664 3.960 0.000 0.000 0.292 112 G HA3 0.704 4.664 3.960 0.000 0.000 0.292 112 G C 0.057 174.610 174.900 -0.579 0.000 1.237 112 G CA -0.319 44.610 45.100 -0.286 0.000 0.978 112 G HN 0.779 nan 8.290 nan 0.000 0.498 113 G N -1.721 106.329 108.800 -1.249 0.000 2.392 113 G HA2 0.435 4.395 3.960 0.000 0.000 0.260 113 G HA3 0.435 4.395 3.960 0.000 0.000 0.260 113 G C -1.756 172.594 174.900 -0.917 0.000 1.226 113 G CA -0.684 43.872 45.100 -0.907 0.000 0.913 113 G HN 0.813 nan 8.290 nan 0.000 0.483 114 I N 0.796 121.162 120.570 -0.340 0.000 2.644 114 I HA 0.543 4.714 4.170 0.000 0.000 0.291 114 I C -0.944 175.239 176.117 0.109 0.000 1.180 114 I CA -0.715 60.508 61.300 -0.128 0.000 1.040 114 I CB 2.160 39.997 38.000 -0.272 0.000 1.255 114 I HN 0.652 nan 8.210 nan 0.000 0.422 115 F N 4.239 124.202 119.950 0.021 0.000 2.611 115 F HA 1.002 5.530 4.527 0.000 0.000 0.324 115 F C -0.629 174.996 175.800 -0.293 0.000 1.061 115 F CA -0.917 57.029 58.000 -0.090 0.000 0.954 115 F CB 1.509 40.527 39.000 0.030 0.000 1.301 115 F HN 0.415 nan 8.300 nan 0.000 0.482 116 A N 1.118 123.808 122.820 -0.218 0.000 2.413 116 A HA 1.025 5.345 4.320 0.000 0.000 0.307 116 A C -1.126 176.392 177.584 -0.109 0.000 1.087 116 A CA -0.291 51.437 52.037 -0.516 0.000 0.750 116 A CB 1.262 19.624 19.000 -1.064 0.000 1.296 116 A HN 2.023 nan 8.150 nan 0.000 0.423 117 A N -0.106 122.634 122.820 -0.133 0.000 2.564 117 A HA 0.829 5.149 4.320 0.000 0.000 0.291 117 A C -0.025 177.469 177.584 -0.149 0.000 1.102 117 A CA 0.131 52.102 52.037 -0.110 0.000 0.660 117 A CB 0.211 19.165 19.000 -0.077 0.000 1.283 117 A HN 2.019 nan 8.150 nan 0.000 0.430 118 T N -1.533 112.905 114.554 -0.194 0.000 2.816 118 T HA 0.402 4.752 4.350 0.000 0.000 0.282 118 T C 0.961 175.553 174.700 -0.180 0.000 0.993 118 T CA 0.445 62.456 62.100 -0.150 0.000 0.994 118 T CB 0.738 69.530 68.868 -0.128 0.000 1.025 118 T HN 0.909 nan 8.240 nan 0.000 0.529 119 E N 1.021 121.176 120.200 -0.074 0.000 2.331 119 E HA -0.214 4.136 4.350 0.000 0.000 0.199 119 E C 1.214 177.910 176.600 0.160 0.000 1.008 119 E CA 1.174 57.607 56.400 0.055 0.000 0.843 119 E CB -0.368 29.452 29.700 0.200 0.000 0.761 119 E HN 0.744 nan 8.360 nan 0.000 0.507 120 N N 0.227 118.896 118.700 -0.052 0.000 2.230 120 N HA 0.074 4.814 4.740 0.000 0.000 0.202 120 N C 1.057 176.323 175.510 -0.407 0.000 1.119 120 N CA 0.514 53.532 53.050 -0.053 0.000 0.851 120 N CB 0.866 39.347 38.487 -0.011 0.000 0.990 120 N HN 0.314 nan 8.380 nan 0.000 0.497 121 G N 0.013 108.175 108.800 -1.063 0.000 2.141 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 121 G C -0.556 173.995 174.900 -0.582 0.000 0.982 121 G CA 0.142 44.412 45.100 -1.384 0.000 0.662 121 G HN 0.457 nan 8.290 nan 0.000 0.527 122 D N 0.590 120.758 120.400 -0.386 0.000 2.387 122 D HA 0.426 5.066 4.640 0.000 0.000 0.251 122 D C 1.087 177.261 176.300 -0.209 0.000 1.141 122 D CA -0.177 53.679 54.000 -0.241 0.000 0.987 122 D CB 0.291 40.993 40.800 -0.162 0.000 1.116 122 D HN 0.164 nan 8.370 nan 0.000 0.491 123 N N 0.520 119.122 118.700 -0.162 0.000 2.714 123 N HA -0.206 4.534 4.740 0.000 0.000 0.253 123 N C -0.507 174.923 175.510 -0.135 0.000 1.024 123 N CA 0.364 53.335 53.050 -0.131 0.000 0.726 123 N CB -1.428 36.998 38.487 -0.102 0.000 0.908 123 N HN 0.409 nan 8.380 nan 0.000 0.542 124 L N 0.524 121.642 121.223 -0.175 0.000 2.499 124 L HA 0.011 4.351 4.340 0.000 0.000 0.273 124 L C 1.114 177.922 176.870 -0.103 0.000 1.195 124 L CA 0.515 55.258 54.840 -0.163 0.000 0.882 124 L CB 0.320 42.146 42.059 -0.388 0.000 1.133 124 L HN 0.303 nan 8.230 nan 0.000 0.483 125 Q N 1.717 121.502 119.800 -0.025 0.000 2.340 125 Q HA 0.430 4.770 4.340 0.000 0.000 0.276 125 Q C -1.848 174.171 176.000 0.032 0.000 1.048 125 Q CA -1.053 54.738 55.803 -0.019 0.000 0.832 125 Q CB 2.424 31.135 28.738 -0.045 0.000 1.373 125 Q HN 0.376 nan 8.270 nan 0.000 0.409 126 D N 2.813 123.238 120.400 0.042 0.000 2.277 126 D HA 0.197 4.837 4.640 0.000 0.000 0.249 126 D C 0.642 176.953 176.300 0.019 0.000 1.134 126 D CA -0.217 53.827 54.000 0.074 0.000 0.863 126 D CB 1.500 42.348 40.800 0.080 0.000 1.143 126 D HN 0.493 nan 8.370 nan 0.000 0.458 127 I N 1.418 121.969 120.570 -0.031 0.000 2.729 127 I HA 0.070 4.240 4.170 0.000 0.000 0.256 127 I C 0.834 176.949 176.117 -0.004 0.000 1.115 127 I CA 0.657 61.907 61.300 -0.083 0.000 1.446 127 I CB 0.157 38.011 38.000 -0.243 0.000 1.176 127 I HN 0.259 nan 8.210 nan 0.000 0.446 128 I N 2.032 122.585 120.570 -0.029 0.000 2.439 128 I HA 0.258 4.428 4.170 0.000 0.000 0.283 128 I C 0.229 176.347 176.117 0.001 0.000 1.023 128 I CA -0.605 60.667 61.300 -0.047 0.000 1.100 128 I CB 1.342 39.204 38.000 -0.231 0.000 1.238 128 I HN 0.125 nan 8.210 nan 0.000 0.445 129 E N 3.812 124.039 120.200 0.046 0.000 2.418 129 E HA -0.036 4.314 4.350 0.000 0.000 0.261 129 E C 0.273 176.909 176.600 0.060 0.000 1.070 129 E CA -0.077 56.365 56.400 0.070 0.000 0.931 129 E CB 1.279 31.014 29.700 0.058 0.000 0.954 129 E HN 0.545 nan 8.360 nan 0.000 0.439 130 D N 2.589 123.052 120.400 0.105 0.000 2.214 130 D HA -0.138 4.502 4.640 0.000 0.000 0.217 130 D C 1.753 178.078 176.300 0.042 0.000 0.973 130 D CA 1.031 55.084 54.000 0.090 0.000 0.880 130 D CB -0.352 40.595 40.800 0.245 0.000 1.031 130 D HN 0.343 nan 8.370 nan 0.000 0.468 131 L N 0.980 122.228 121.223 0.040 0.000 2.156 131 L HA -0.006 4.334 4.340 0.000 0.000 0.208 131 L C 2.292 179.161 176.870 -0.002 0.000 1.095 131 L CA 1.310 56.159 54.840 0.015 0.000 0.770 131 L CB -0.578 41.490 42.059 0.015 0.000 0.914 131 L HN 0.142 nan 8.230 nan 0.000 0.439 132 S N -1.641 114.061 115.700 0.004 0.000 2.603 132 S HA 0.005 4.475 4.470 0.000 0.000 0.220 132 S C 0.875 175.457 174.600 -0.031 0.000 0.967 132 S CA 0.091 58.287 58.200 -0.007 0.000 0.920 132 S CB -0.670 62.536 63.200 0.010 0.000 0.773 132 S HN 0.495 nan 8.310 nan 0.000 0.529 133 T N -2.950 111.576 114.554 -0.047 0.000 2.916 133 T HA 0.809 5.159 4.350 0.000 0.000 0.292 133 T C 0.537 175.112 174.700 -0.209 0.000 1.055 133 T CA -0.380 61.638 62.100 -0.137 0.000 1.009 133 T CB 1.712 70.576 68.868 -0.007 0.000 1.118 133 T HN 0.098 nan 8.240 nan 0.000 0.497 134 A N 0.351 122.915 122.820 -0.427 0.000 2.275 134 A HA 0.369 4.689 4.320 0.000 0.000 0.212 134 A C 0.101 177.531 177.584 -0.257 0.000 1.201 134 A CA -0.369 51.480 52.037 -0.314 0.000 0.843 134 A CB -0.742 18.073 19.000 -0.308 0.000 0.873 134 A HN 0.799 nan 8.150 nan 0.000 0.492 135 Y N -1.633 118.629 120.300 -0.063 0.000 2.379 135 Y HA 0.369 4.920 4.550 0.000 0.000 0.337 135 Y C 0.470 176.335 175.900 -0.059 0.000 1.238 135 Y CA -0.710 57.362 58.100 -0.046 0.000 1.405 135 Y CB 0.428 38.839 38.460 -0.083 0.000 1.310 135 Y HN 0.057 nan 8.280 nan 0.000 0.569 136 C N 4.167 123.583 119.300 0.192 0.000 2.547 136 C HA 0.467 4.927 4.460 0.000 0.000 0.327 136 C C -0.270 174.817 174.990 0.161 0.000 1.076 136 C CA -1.102 57.991 59.018 0.126 0.000 1.390 136 C CB -1.110 26.767 27.740 0.229 0.000 1.918 136 C HN 0.625 nan 8.230 nan 0.000 0.438 137 I N 3.803 124.357 120.570 -0.027 0.000 2.315 137 I HA 0.224 4.394 4.170 0.000 0.000 0.291 137 I C 1.164 177.254 176.117 -0.045 0.000 1.006 137 I CA 0.075 61.359 61.300 -0.027 0.000 1.265 137 I CB 0.841 38.660 38.000 -0.303 0.000 1.387 137 I HN 0.668 nan 8.210 nan 0.000 0.475 138 N N 3.712 122.421 118.700 0.015 0.000 2.368 138 N HA -0.005 4.735 4.740 0.000 0.000 0.178 138 N C 0.081 175.550 175.510 -0.067 0.000 1.021 138 N CA 1.025 53.987 53.050 -0.147 0.000 0.875 138 N CB 0.622 38.917 38.487 -0.319 0.000 1.020 138 N HN 0.656 nan 8.380 nan 0.000 0.433 139 D N -0.852 119.568 120.400 0.034 0.000 2.643 139 D HA 0.368 5.008 4.640 0.000 0.000 0.283 139 D C -0.933 175.429 176.300 0.103 0.000 1.242 139 D CA -0.327 53.704 54.000 0.052 0.000 0.863 139 D CB 2.008 42.851 40.800 0.072 0.000 1.382 139 D HN 0.148 nan 8.370 nan 0.000 0.444 140 M N -0.862 118.775 119.600 0.063 0.000 2.773 140 M HA 0.658 5.138 4.480 0.000 0.000 0.270 140 M C -1.941 174.373 176.300 0.025 0.000 1.238 140 M CA -0.948 54.393 55.300 0.069 0.000 0.832 140 M CB 2.438 34.959 32.600 -0.131 0.000 1.672 140 M HN 0.091 nan 8.290 nan 0.000 0.480 141 V N 1.738 121.690 119.914 0.063 0.000 2.752 141 V HA 0.581 4.701 4.120 0.000 0.000 0.302 141 V C -1.856 174.311 176.094 0.122 0.000 1.133 141 V CA -0.380 61.983 62.300 0.104 0.000 0.919 141 V CB 2.106 34.057 31.823 0.214 0.000 1.026 141 V HN 0.781 nan 8.190 nan 0.000 0.429 142 F N 5.061 125.074 119.950 0.104 0.000 2.429 142 F HA 0.474 5.001 4.527 -0.000 0.000 0.348 142 F C 0.800 176.589 175.800 -0.019 0.000 1.109 142 F CA -0.091 57.873 58.000 -0.060 0.000 1.232 142 F CB 0.872 39.651 39.000 -0.368 0.000 1.157 142 F HN 0.775 nan 8.300 nan 0.000 0.564 143 D N -0.523 119.979 120.400 0.170 0.000 2.466 143 D HA 0.165 4.806 4.640 0.000 0.000 0.262 143 D C 0.918 177.193 176.300 -0.042 0.000 1.177 143 D CA -0.434 53.667 54.000 0.169 0.000 1.035 143 D CB 0.278 41.231 40.800 0.256 0.000 1.105 143 D HN 0.365 nan 8.370 nan 0.000 0.551 144 S N -1.102 114.652 115.700 0.089 0.000 2.507 144 S HA -0.135 4.335 4.470 0.000 0.000 0.235 144 S C 1.144 175.800 174.600 0.094 0.000 0.988 144 S CA 0.490 58.780 58.200 0.150 0.000 0.944 144 S CB -0.472 62.839 63.200 0.184 0.000 0.762 144 S HN 0.498 nan 8.310 nan 0.000 0.526 145 K N 0.490 120.884 120.400 -0.011 0.000 2.404 145 K HA 0.291 4.611 4.320 0.000 0.000 0.194 145 K C 1.308 177.855 176.600 -0.088 0.000 1.023 145 K CA 0.390 56.685 56.287 0.014 0.000 1.094 145 K CB 0.106 32.635 32.500 0.049 0.000 0.841 145 K HN 0.516 nan 8.250 nan 0.000 0.523 146 G N 1.031 109.541 108.800 -0.484 0.000 2.175 146 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 146 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 146 G C 0.416 175.318 174.900 0.003 0.000 0.982 146 G CA -0.186 44.579 45.100 -0.558 0.000 0.641 146 G HN 0.486 nan 8.290 nan 0.000 0.527 147 G N -0.228 108.586 108.800 0.023 0.000 2.580 147 G HA2 0.846 4.806 3.960 0.000 0.000 0.278 147 G HA3 0.846 4.806 3.960 0.000 0.000 0.278 147 G C -0.317 174.624 174.900 0.068 0.000 1.212 147 G CA -0.184 44.904 45.100 -0.020 0.000 0.939 147 G HN 1.437 nan 8.290 nan 0.000 0.513 148 F N -2.587 117.115 119.950 -0.414 0.000 2.668 148 F HA 0.669 5.197 4.527 0.000 0.000 0.309 148 F C -1.916 173.657 175.800 -0.378 0.000 1.117 148 F CA -2.116 55.685 58.000 -0.332 0.000 0.951 148 F CB 1.185 39.858 39.000 -0.545 0.000 1.323 148 F HN 0.409 nan 8.300 nan 0.000 0.451 149 Y N 2.347 122.767 120.300 0.200 0.000 2.360 149 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 149 Y C -0.362 175.686 175.900 0.246 0.000 1.039 149 Y CA -1.006 57.170 58.100 0.127 0.000 1.109 149 Y CB 1.657 40.184 38.460 0.111 0.000 1.201 149 Y HN 0.675 nan 8.280 nan 0.000 0.458 150 F N -0.905 119.190 119.950 0.241 0.000 2.620 150 F HA 0.847 5.374 4.527 0.000 0.000 0.320 150 F C -0.673 175.225 175.800 0.164 0.000 1.069 150 F CA -1.246 56.862 58.000 0.179 0.000 0.953 150 F CB 1.453 40.541 39.000 0.146 0.000 1.322 150 F HN 0.365 nan 8.300 nan 0.000 0.479 151 T N -0.589 114.221 114.554 0.427 0.000 2.771 151 T HA 0.310 4.660 4.350 0.000 0.000 0.281 151 T C -1.102 173.874 174.700 0.459 0.000 0.982 151 T CA -0.636 61.656 62.100 0.320 0.000 0.978 151 T CB 1.257 70.266 68.868 0.236 0.000 0.930 151 T HN 0.681 nan 8.240 nan 0.000 0.447 152 D N 2.246 122.909 120.400 0.438 0.000 2.380 152 D HA 0.181 4.821 4.640 0.000 0.000 0.230 152 D C -1.044 175.477 176.300 0.367 0.000 1.154 152 D CA -1.027 53.253 54.000 0.467 0.000 0.859 152 D CB 0.154 41.283 40.800 0.549 0.000 1.045 152 D HN 0.524 nan 8.370 nan 0.000 0.495 153 F N 5.260 125.320 119.950 0.183 0.000 2.626 153 F HA 0.302 4.829 4.527 0.000 0.000 0.353 153 F C 0.076 175.959 175.800 0.138 0.000 1.230 153 F CA -0.284 57.797 58.000 0.136 0.000 1.298 153 F CB -0.282 38.794 39.000 0.126 0.000 1.670 153 F HN 0.151 nan 8.300 nan 0.000 0.633 154 R N 1.405 121.920 120.500 0.024 0.000 2.808 154 R HA 0.730 5.070 4.340 0.000 0.000 0.272 154 R C 0.113 176.364 176.300 -0.082 0.000 0.995 154 R CA -0.632 55.470 56.100 0.003 0.000 0.917 154 R CB 1.833 32.180 30.300 0.080 0.000 1.217 154 R HN 0.589 nan 8.270 nan 0.000 0.471 155 G N 0.574 109.330 108.800 -0.074 0.000 2.545 155 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 155 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 155 G C -1.444 173.403 174.900 -0.088 0.000 1.314 155 G CA 0.025 45.021 45.100 -0.173 0.000 0.906 155 G HN 0.769 nan 8.290 nan 0.000 0.563 156 Y N -3.773 116.497 120.300 -0.051 0.000 2.871 156 Y HA 0.658 5.208 4.550 0.000 0.000 0.331 156 Y C 1.647 177.538 175.900 -0.015 0.000 1.378 156 Y CA 0.504 58.576 58.100 -0.047 0.000 1.079 156 Y CB 0.042 38.485 38.460 -0.028 0.000 1.441 156 Y HN 1.831 nan 8.280 nan 0.000 0.446 157 S N 0.362 116.248 115.700 0.310 0.000 2.427 157 S HA -0.345 4.125 4.470 0.000 0.000 0.261 157 S C 1.412 176.094 174.600 0.137 0.000 1.091 157 S CA 2.889 61.209 58.200 0.200 0.000 1.251 157 S CB -1.916 61.403 63.200 0.198 0.000 1.160 157 S HN 1.405 nan 8.310 nan 0.000 0.436 158 T N -1.504 113.170 114.554 0.201 0.000 3.206 158 T HA 0.311 4.662 4.350 0.000 0.000 0.253 158 T C 0.200 174.853 174.700 -0.078 0.000 1.042 158 T CA -0.180 61.971 62.100 0.086 0.000 0.931 158 T CB -0.949 68.005 68.868 0.144 0.000 1.029 158 T HN 0.625 nan 8.240 nan 0.000 0.564 159 N N 2.075 120.571 118.700 -0.340 0.000 2.790 159 N HA 0.237 4.977 4.740 0.000 0.000 0.256 159 N C -2.905 172.402 175.510 -0.339 0.000 1.409 159 N CA -1.768 50.977 53.050 -0.508 0.000 0.799 159 N CB 1.466 39.216 38.487 -1.227 0.000 1.170 159 N HN 0.093 nan 8.380 nan 0.000 0.507 160 P HA 0.075 nan 4.420 nan 0.000 0.241 160 P C 0.581 177.838 177.300 -0.073 0.000 1.760 160 P CA -0.066 62.976 63.100 -0.096 0.000 1.081 160 P CB 0.094 31.766 31.700 -0.046 0.000 1.975 161 L N 0.157 121.328 121.223 -0.087 0.000 2.418 161 L HA 0.125 4.465 4.340 0.000 0.000 0.218 161 L C 1.734 178.626 176.870 0.037 0.000 1.125 161 L CA 0.303 55.125 54.840 -0.031 0.000 0.835 161 L CB -0.440 41.592 42.059 -0.045 0.000 0.953 161 L HN 0.252 nan 8.230 nan 0.000 0.454 162 G N -0.547 108.268 108.800 0.026 0.000 2.588 162 G HA2 0.522 4.482 3.960 0.000 0.000 0.278 162 G HA3 0.522 4.482 3.960 0.000 0.000 0.278 162 G C -0.103 174.855 174.900 0.097 0.000 1.307 162 G CA 0.414 45.570 45.100 0.093 0.000 1.016 162 G HN 0.285 nan 8.290 nan 0.000 0.503 163 G N -3.006 105.867 108.800 0.123 0.000 2.321 163 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 163 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 163 G C -1.998 172.852 174.900 -0.082 0.000 1.287 163 G CA -0.158 44.919 45.100 -0.039 0.000 0.846 163 G HN 1.116 nan 8.290 nan 0.000 0.508 164 V N 0.358 120.042 119.914 -0.382 0.000 2.588 164 V HA 0.739 4.859 4.120 0.000 0.000 0.304 164 V C -1.260 174.400 176.094 -0.722 0.000 1.042 164 V CA -0.633 61.457 62.300 -0.350 0.000 0.877 164 V CB 1.338 33.035 31.823 -0.210 0.000 0.996 164 V HN 0.663 nan 8.190 nan 0.000 0.425 165 Y N 2.803 122.747 120.300 -0.594 0.000 2.536 165 Y HA 0.625 5.175 4.550 0.000 0.000 0.347 165 Y C -0.745 174.848 175.900 -0.512 0.000 1.000 165 Y CA -1.017 56.700 58.100 -0.637 0.000 1.051 165 Y CB 1.900 39.718 38.460 -1.070 0.000 1.259 165 Y HN 0.628 nan 8.280 nan 0.000 0.468 166 Y N 1.265 121.375 120.300 -0.316 0.000 2.352 166 Y HA 0.724 5.274 4.550 0.000 0.000 0.339 166 Y C -1.348 174.308 175.900 -0.407 0.000 0.992 166 Y CA -1.280 56.530 58.100 -0.482 0.000 1.100 166 Y CB 1.205 39.363 38.460 -0.503 0.000 1.192 166 Y HN 0.385 nan 8.280 nan 0.000 0.458 167 V N 6.254 125.357 119.914 -1.352 0.000 2.417 167 V HA 0.340 4.460 4.120 0.000 0.000 0.291 167 V C -0.196 175.178 176.094 -1.201 0.000 1.024 167 V CA -0.822 60.839 62.300 -1.064 0.000 0.861 167 V CB 1.360 32.409 31.823 -1.289 0.000 0.985 167 V HN 0.940 nan 8.190 nan 0.000 0.436 168 S N 5.089 120.441 115.700 -0.580 0.000 2.580 168 S HA 0.184 4.654 4.470 0.000 0.000 0.266 168 S C -1.746 172.737 174.600 -0.196 0.000 1.354 168 S CA -0.678 57.342 58.200 -0.301 0.000 1.008 168 S CB 0.476 63.630 63.200 -0.077 0.000 0.898 168 S HN 0.560 nan 8.310 nan 0.000 0.555 169 P HA -0.130 nan 4.420 nan 0.000 0.217 169 P C 0.527 177.494 177.300 -0.555 0.000 1.148 169 P CA 1.636 64.623 63.100 -0.188 0.000 0.828 169 P CB -0.217 31.434 31.700 -0.083 0.000 0.783 170 D N -3.029 117.134 120.400 -0.395 0.000 2.340 170 D HA -0.054 4.586 4.640 0.000 0.000 0.220 170 D C 0.082 176.182 176.300 -0.332 0.000 1.039 170 D CA -0.117 53.628 54.000 -0.425 0.000 0.866 170 D CB -0.881 39.824 40.800 -0.158 0.000 0.913 170 D HN 0.051 nan 8.370 nan 0.000 0.523 171 F N -0.524 119.462 119.950 0.060 0.000 2.988 171 F HA -0.258 4.269 4.527 0.000 0.000 0.287 171 F C 1.276 177.093 175.800 0.028 0.000 0.781 171 F CA -0.146 57.891 58.000 0.061 0.000 1.221 171 F CB -2.300 36.812 39.000 0.186 0.000 1.392 171 F HN 0.162 nan 8.300 nan 0.000 0.425 172 R N -0.966 119.606 120.500 0.121 0.000 2.223 172 R HA 0.183 4.523 4.340 0.000 0.000 0.198 172 R C 0.421 176.757 176.300 0.060 0.000 0.984 172 R CA 1.229 57.380 56.100 0.085 0.000 1.018 172 R CB 0.326 30.655 30.300 0.048 0.000 0.945 172 R HN 0.210 nan 8.270 nan 0.000 0.479 173 T N 0.686 115.260 114.554 0.032 0.000 2.841 173 T HA 0.415 4.765 4.350 0.000 0.000 0.283 173 T C -0.817 173.878 174.700 -0.008 0.000 1.000 173 T CA -0.482 61.632 62.100 0.024 0.000 0.977 173 T CB 2.891 71.775 68.868 0.026 0.000 0.979 173 T HN -0.270 nan 8.240 nan 0.000 0.446 174 V N 3.171 123.107 119.914 0.036 0.000 2.448 174 V HA 0.569 4.689 4.120 0.000 0.000 0.295 174 V C -0.105 176.052 176.094 0.105 0.000 1.025 174 V CA -0.635 61.692 62.300 0.045 0.000 0.859 174 V CB 1.881 33.774 31.823 0.116 0.000 0.988 174 V HN 1.012 nan 8.190 nan 0.000 0.431 175 T N 7.191 121.807 114.554 0.103 0.000 2.812 175 T HA 0.452 4.802 4.350 0.000 0.000 0.282 175 T C -2.785 171.976 174.700 0.103 0.000 0.990 175 T CA -1.386 60.785 62.100 0.119 0.000 0.960 175 T CB 2.029 70.957 68.868 0.100 0.000 0.948 175 T HN 0.349 nan 8.240 nan 0.000 0.438 176 P HA 0.236 nan 4.420 nan 0.000 0.271 176 P C 0.297 177.463 177.300 -0.224 0.000 1.216 176 P CA -0.334 62.646 63.100 -0.199 0.000 0.771 176 P CB 0.606 32.261 31.700 -0.075 0.000 0.864 177 I N 2.898 123.260 120.570 -0.346 0.000 2.899 177 I HA 0.281 4.451 4.170 0.000 0.000 0.257 177 I C 1.060 177.044 176.117 -0.221 0.000 1.115 177 I CA 0.728 61.908 61.300 -0.199 0.000 1.451 177 I CB -0.166 37.764 38.000 -0.117 0.000 1.251 177 I HN 0.310 nan 8.210 nan 0.000 0.456 178 I N 0.210 120.598 120.570 -0.303 0.000 2.722 178 I HA 0.253 4.423 4.170 0.000 0.000 0.292 178 I C -1.219 174.732 176.117 -0.276 0.000 1.267 178 I CA -0.335 60.822 61.300 -0.238 0.000 1.036 178 I CB 2.214 40.096 38.000 -0.197 0.000 1.281 178 I HN 0.092 nan 8.210 nan 0.000 0.423 179 Q N 3.738 123.427 119.800 -0.185 0.000 2.814 179 Q HA 0.528 4.868 4.340 0.000 0.000 0.283 179 Q C -0.474 175.479 176.000 -0.079 0.000 1.071 179 Q CA -0.916 54.809 55.803 -0.131 0.000 0.849 179 Q CB 1.408 30.099 28.738 -0.079 0.000 1.437 179 Q HN 0.721 nan 8.270 nan 0.000 0.492 180 N N -0.226 118.449 118.700 -0.041 0.000 2.758 180 N HA -0.162 4.578 4.740 0.000 0.000 0.248 180 N C -1.656 173.834 175.510 -0.033 0.000 1.076 180 N CA 0.445 53.478 53.050 -0.028 0.000 0.696 180 N CB -1.124 37.354 38.487 -0.016 0.000 0.979 180 N HN 0.352 nan 8.380 nan 0.000 0.550 181 I N -0.125 120.413 120.570 -0.053 0.000 2.404 181 I HA 0.210 4.380 4.170 0.000 0.000 0.293 181 I C 0.214 176.307 176.117 -0.040 0.000 0.992 181 I CA -0.729 60.531 61.300 -0.067 0.000 1.149 181 I CB 1.701 39.605 38.000 -0.162 0.000 1.315 181 I HN 0.007 nan 8.210 nan 0.000 0.446 182 S N 5.238 120.929 115.700 -0.014 0.000 3.517 182 S HA 0.189 4.659 4.470 0.000 0.000 0.284 182 S C -0.121 174.444 174.600 -0.058 0.000 1.260 182 S CA -0.356 57.824 58.200 -0.033 0.000 0.975 182 S CB -0.408 62.799 63.200 0.011 0.000 1.540 182 S HN 0.503 nan 8.310 nan 0.000 0.506 183 V N 0.571 120.420 119.914 -0.109 0.000 4.700 183 V HA -0.214 3.906 4.120 0.000 0.000 0.388 183 V C 0.626 176.681 176.094 -0.065 0.000 0.654 183 V CA 0.263 62.429 62.300 -0.222 0.000 1.587 183 V CB -2.438 29.123 31.823 -0.436 0.000 1.932 183 V HN 0.900 nan 8.190 nan 0.000 0.480 184 A N 3.086 125.935 122.820 0.048 0.000 2.450 184 A HA 0.677 4.997 4.320 0.000 0.000 0.255 184 A C 0.848 178.607 177.584 0.291 0.000 1.096 184 A CA 0.777 52.881 52.037 0.112 0.000 0.778 184 A CB 0.704 19.750 19.000 0.076 0.000 1.031 184 A HN 0.817 nan 8.150 nan 0.000 0.494 185 N N 1.774 120.621 118.700 0.246 0.000 3.261 185 N HA 0.153 4.893 4.740 0.000 0.000 0.217 185 N C 0.898 176.483 175.510 0.124 0.000 1.152 185 N CA 0.901 54.113 53.050 0.271 0.000 1.153 185 N CB -0.039 38.613 38.487 0.276 0.000 1.474 185 N HN 0.731 nan 8.380 nan 0.000 0.577 186 G N 1.084 109.932 108.800 0.080 0.000 2.503 186 G HA2 0.510 4.470 3.960 0.000 0.000 0.257 186 G HA3 0.510 4.470 3.960 0.000 0.000 0.257 186 G C -0.648 174.306 174.900 0.090 0.000 1.214 186 G CA -0.163 44.963 45.100 0.044 0.000 0.839 186 G HN 0.413 nan 8.290 nan 0.000 0.559 187 I N 0.118 120.747 120.570 0.098 0.000 2.787 187 I HA 0.641 4.811 4.170 0.000 0.000 0.294 187 I C -0.874 175.336 176.117 0.156 0.000 1.365 187 I CA -0.705 60.672 61.300 0.128 0.000 1.029 187 I CB 1.982 40.054 38.000 0.121 0.000 1.313 187 I HN 0.860 nan 8.210 nan 0.000 0.431 188 A N 7.053 129.989 122.820 0.193 0.000 2.589 188 A HA 0.730 5.050 4.320 0.000 0.000 0.296 188 A C -2.147 175.573 177.584 0.226 0.000 1.062 188 A CA -0.515 51.659 52.037 0.227 0.000 0.686 188 A CB 1.632 20.782 19.000 0.249 0.000 1.282 188 A HN 0.633 nan 8.150 nan 0.000 0.404 189 L N 1.880 123.211 121.223 0.180 0.000 2.334 189 L HA 0.529 4.869 4.340 0.000 0.000 0.275 189 L C 1.135 178.090 176.870 0.142 0.000 1.036 189 L CA -0.598 54.301 54.840 0.099 0.000 0.807 189 L CB 2.053 44.166 42.059 0.090 0.000 1.231 189 L HN 0.985 nan 8.230 nan 0.000 0.438 190 S N -0.765 114.998 115.700 0.106 0.000 2.617 190 S HA 0.027 4.497 4.470 0.000 0.000 0.259 190 S C 1.281 175.865 174.600 -0.027 0.000 1.301 190 S CA -0.029 58.237 58.200 0.111 0.000 0.984 190 S CB 0.976 64.235 63.200 0.100 0.000 0.954 190 S HN 0.813 nan 8.310 nan 0.000 0.572 191 T N -1.610 112.882 114.554 -0.103 0.000 2.833 191 T HA -0.165 4.185 4.350 0.000 0.000 0.269 191 T C 1.036 175.735 174.700 -0.001 0.000 1.054 191 T CA 1.403 63.392 62.100 -0.185 0.000 1.135 191 T CB -0.856 67.933 68.868 -0.132 0.000 0.869 191 T HN 0.814 nan 8.240 nan 0.000 0.466 192 D N 1.125 121.534 120.400 0.015 0.000 2.339 192 D HA 0.019 4.659 4.640 0.000 0.000 0.217 192 D C 0.706 177.023 176.300 0.028 0.000 1.050 192 D CA 0.109 54.129 54.000 0.032 0.000 0.856 192 D CB -0.657 40.155 40.800 0.020 0.000 0.922 192 D HN 0.665 nan 8.370 nan 0.000 0.518 193 E N -0.799 119.415 120.200 0.023 0.000 3.170 193 E HA -0.252 4.098 4.350 0.000 0.000 0.284 193 E C 1.028 177.605 176.600 -0.039 0.000 0.967 193 E CA 0.760 57.170 56.400 0.016 0.000 0.919 193 E CB -0.831 28.910 29.700 0.070 0.000 1.469 193 E HN 0.192 nan 8.360 nan 0.000 0.444 194 K N 0.984 121.351 120.400 -0.055 0.000 2.356 194 K HA 0.082 4.402 4.320 0.000 0.000 0.195 194 K C 0.106 176.613 176.600 -0.154 0.000 1.037 194 K CA 0.576 56.811 56.287 -0.087 0.000 1.014 194 K CB 0.749 33.212 32.500 -0.062 0.000 0.815 194 K HN 0.051 nan 8.250 nan 0.000 0.507 195 V N 2.255 122.058 119.914 -0.185 0.000 2.540 195 V HA 0.333 4.453 4.120 0.000 0.000 0.302 195 V C -0.893 174.961 176.094 -0.400 0.000 1.035 195 V CA -1.087 61.012 62.300 -0.335 0.000 0.873 195 V CB 1.799 33.384 31.823 -0.398 0.000 0.992 195 V HN 0.021 nan 8.190 nan 0.000 0.428 196 L N 4.920 125.847 121.223 -0.493 0.000 2.313 196 L HA 0.667 5.007 4.340 0.000 0.000 0.283 196 L C -1.279 175.330 176.870 -0.434 0.000 1.013 196 L CA -0.204 54.385 54.840 -0.418 0.000 0.816 196 L CB 1.374 43.161 42.059 -0.452 0.000 1.236 196 L HN 0.646 nan 8.230 nan 0.000 0.419 197 W N 4.928 126.177 121.300 -0.086 0.000 2.469 197 W HA 0.739 5.399 4.660 0.000 0.000 0.320 197 W C -0.782 175.722 176.519 -0.026 0.000 1.086 197 W CA -0.637 56.681 57.345 -0.045 0.000 1.211 197 W CB 1.751 31.196 29.460 -0.025 0.000 1.298 197 W HN 0.222 nan 8.180 nan 0.000 0.525 198 V N 2.205 122.263 119.914 0.240 0.000 2.733 198 V HA 0.495 4.615 4.120 0.000 0.000 0.306 198 V C -0.144 176.081 176.094 0.217 0.000 1.084 198 V CA -1.089 61.301 62.300 0.149 0.000 0.905 198 V CB 1.853 33.677 31.823 0.001 0.000 1.010 198 V HN 0.547 nan 8.190 nan 0.000 0.424 199 T N 0.226 114.885 114.554 0.174 0.000 2.867 199 T HA 0.661 5.011 4.350 0.000 0.000 0.282 199 T C -0.487 174.314 174.700 0.167 0.000 1.000 199 T CA -0.615 61.603 62.100 0.197 0.000 1.042 199 T CB 1.986 70.903 68.868 0.083 0.000 0.973 199 T HN 0.792 nan 8.240 nan 0.000 0.465 200 E N 2.386 122.715 120.200 0.215 0.000 2.121 200 E HA 0.267 4.617 4.350 0.000 0.000 0.255 200 E C 0.618 177.288 176.600 0.117 0.000 0.906 200 E CA -0.563 55.931 56.400 0.157 0.000 0.745 200 E CB 0.473 30.322 29.700 0.248 0.000 1.155 200 E HN 0.771 nan 8.360 nan 0.000 0.424 201 T N 1.712 116.311 114.554 0.076 0.000 2.580 201 T HA -0.233 4.117 4.350 0.000 0.000 0.265 201 T C 1.801 176.538 174.700 0.061 0.000 1.063 201 T CA 2.274 64.408 62.100 0.057 0.000 1.170 201 T CB -0.406 68.506 68.868 0.073 0.000 0.863 201 T HN 0.675 nan 8.240 nan 0.000 0.418 202 T N -0.360 114.218 114.554 0.039 0.000 3.163 202 T HA 0.361 4.711 4.350 0.000 0.000 0.260 202 T C 1.496 176.258 174.700 0.104 0.000 1.156 202 T CA 0.713 62.855 62.100 0.071 0.000 1.072 202 T CB -0.192 68.712 68.868 0.061 0.000 0.937 202 T HN 0.357 nan 8.240 nan 0.000 0.528 203 A N 0.830 123.717 122.820 0.112 0.000 2.469 203 A HA 0.409 4.729 4.320 0.000 0.000 0.245 203 A C 0.750 178.430 177.584 0.160 0.000 1.221 203 A CA -0.367 51.748 52.037 0.131 0.000 0.946 203 A CB -0.089 18.984 19.000 0.121 0.000 1.049 203 A HN 0.350 nan 8.150 nan 0.000 0.529 204 N N 0.502 119.307 118.700 0.176 0.000 2.714 204 N HA -0.137 4.603 4.740 0.000 0.000 0.253 204 N C -0.613 175.088 175.510 0.319 0.000 1.024 204 N CA 0.995 54.206 53.050 0.268 0.000 0.726 204 N CB -0.831 37.815 38.487 0.266 0.000 0.908 204 N HN 0.700 nan 8.380 nan 0.000 0.542 205 R N -0.120 120.536 120.500 0.260 0.000 2.744 205 R HA 0.566 4.906 4.340 0.000 0.000 0.279 205 R C -0.576 175.842 176.300 0.196 0.000 0.977 205 R CA -0.989 55.114 56.100 0.005 0.000 0.906 205 R CB 1.728 31.847 30.300 -0.301 0.000 1.197 205 R HN 0.074 nan 8.270 nan 0.000 0.463 206 L N 2.485 123.682 121.223 -0.043 0.000 2.313 206 L HA 0.377 4.717 4.340 0.000 0.000 0.283 206 L C -0.808 175.999 176.870 -0.105 0.000 1.013 206 L CA -0.172 54.720 54.840 0.085 0.000 0.816 206 L CB 0.956 42.928 42.059 -0.144 0.000 1.236 206 L HN 0.532 nan 8.230 nan 0.000 0.419 207 H N 4.783 123.874 119.070 0.036 0.000 2.458 207 H HA 0.439 4.995 4.556 0.000 0.000 0.330 207 H C -0.736 174.564 175.328 -0.047 0.000 1.111 207 H CA -0.701 55.329 56.048 -0.030 0.000 1.245 207 H CB 1.935 31.670 29.762 -0.045 0.000 1.456 207 H HN 0.513 nan 8.280 nan 0.000 0.488 208 R N 3.705 124.154 120.500 -0.085 0.000 2.409 208 R HA 0.386 4.726 4.340 0.000 0.000 0.313 208 R C -1.335 174.768 176.300 -0.328 0.000 0.953 208 R CA -0.587 55.268 56.100 -0.410 0.000 0.849 208 R CB 0.529 30.546 30.300 -0.472 0.000 1.171 208 R HN 0.553 nan 8.270 nan 0.000 0.458 209 I N 3.947 124.283 120.570 -0.391 0.000 2.382 209 I HA 0.358 4.528 4.170 0.000 0.000 0.285 209 I C -0.002 175.932 176.117 -0.306 0.000 1.007 209 I CA -0.802 60.330 61.300 -0.281 0.000 1.142 209 I CB 1.969 39.828 38.000 -0.235 0.000 1.289 209 I HN 0.631 nan 8.210 nan 0.000 0.453 210 A N 8.147 130.828 122.820 -0.232 0.000 2.302 210 A HA 0.682 5.002 4.320 0.000 0.000 0.295 210 A C -0.335 177.149 177.584 -0.167 0.000 1.235 210 A CA -0.243 51.676 52.037 -0.197 0.000 0.876 210 A CB 0.188 19.102 19.000 -0.142 0.000 1.133 210 A HN 0.708 nan 8.150 nan 0.000 0.533 211 L N 2.242 123.365 121.223 -0.168 0.000 2.360 211 L HA 0.402 4.742 4.340 0.000 0.000 0.271 211 L C 0.577 177.381 176.870 -0.110 0.000 1.057 211 L CA -0.827 53.927 54.840 -0.143 0.000 0.803 211 L CB 1.039 43.005 42.059 -0.156 0.000 1.207 211 L HN 0.648 nan 8.230 nan 0.000 0.445 212 E N 0.626 120.766 120.200 -0.101 0.000 2.351 212 E HA 0.025 4.375 4.350 0.000 0.000 0.255 212 E C -0.001 176.554 176.600 -0.074 0.000 1.188 212 E CA -0.260 56.090 56.400 -0.083 0.000 0.940 212 E CB 0.725 30.376 29.700 -0.082 0.000 1.094 212 E HN 0.523 nan 8.360 nan 0.000 0.474 213 D N 0.611 120.975 120.400 -0.059 0.000 2.221 213 D HA -0.174 4.466 4.640 0.000 0.000 0.204 213 D C 1.115 177.380 176.300 -0.058 0.000 0.982 213 D CA 1.249 55.219 54.000 -0.049 0.000 0.857 213 D CB -0.046 40.733 40.800 -0.035 0.000 0.934 213 D HN 0.414 nan 8.370 nan 0.000 0.475 214 D N -0.728 119.629 120.400 -0.071 0.000 2.348 214 D HA -0.014 4.626 4.640 0.000 0.000 0.216 214 D C 1.759 177.975 176.300 -0.141 0.000 0.970 214 D CA 1.009 54.956 54.000 -0.088 0.000 0.889 214 D CB -0.577 40.175 40.800 -0.081 0.000 0.912 214 D HN 0.236 nan 8.370 nan 0.000 0.524 215 G N -0.168 108.554 108.800 -0.130 0.000 2.189 215 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 215 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 215 G C 1.011 175.795 174.900 -0.194 0.000 0.975 215 G CA 1.354 46.362 45.100 -0.153 0.000 0.644 215 G HN 0.982 nan 8.290 nan 0.000 0.537 216 V N -4.082 115.720 119.914 -0.187 0.000 3.539 216 V HA 0.451 4.571 4.120 0.000 0.000 0.262 216 V C 0.936 176.969 176.094 -0.102 0.000 1.381 216 V CA 1.085 63.294 62.300 -0.152 0.000 1.060 216 V CB 0.430 32.154 31.823 -0.165 0.000 0.842 216 V HN 0.255 nan 8.190 nan 0.000 0.445 217 T N 3.041 117.533 114.554 -0.103 0.000 2.806 217 T HA 0.634 4.984 4.350 0.000 0.000 0.290 217 T C -0.055 174.579 174.700 -0.109 0.000 0.966 217 T CA 0.041 62.082 62.100 -0.097 0.000 1.060 217 T CB 1.583 70.397 68.868 -0.089 0.000 0.927 217 T HN 0.237 nan 8.240 nan 0.000 0.485 218 I N 3.208 123.709 120.570 -0.116 0.000 2.441 218 I HA 0.134 4.304 4.170 0.000 0.000 0.287 218 I C 1.090 177.123 176.117 -0.139 0.000 1.049 218 I CA -0.582 60.641 61.300 -0.128 0.000 1.381 218 I CB 0.791 38.716 38.000 -0.126 0.000 1.409 218 I HN 0.516 nan 8.210 nan 0.000 0.523 219 Q N 6.558 126.277 119.800 -0.135 0.000 2.474 219 Q HA 0.124 4.464 4.340 0.000 0.000 0.256 219 Q C -2.185 173.692 176.000 -0.206 0.000 1.048 219 Q CA -1.488 54.230 55.803 -0.142 0.000 0.922 219 Q CB -0.043 28.632 28.738 -0.105 0.000 1.288 219 Q HN 0.337 nan 8.270 nan 0.000 0.484 220 P HA -0.123 nan 4.420 nan 0.000 0.261 220 P C -0.932 176.015 177.300 -0.588 0.000 1.183 220 P CA 0.575 63.267 63.100 -0.679 0.000 0.761 220 P CB -0.036 31.239 31.700 -0.707 0.000 0.785 221 F N 0.769 120.695 119.950 -0.040 0.000 3.100 221 F HA -0.236 4.291 4.527 0.000 0.000 0.284 221 F C 1.535 177.303 175.800 -0.053 0.000 0.875 221 F CA 0.560 58.536 58.000 -0.040 0.000 1.039 221 F CB -2.450 36.531 39.000 -0.032 0.000 1.111 221 F HN 0.465 nan 8.300 nan 0.000 0.575 222 G N -0.166 108.626 108.800 -0.013 0.000 2.813 222 G HA2 0.375 4.335 3.960 0.000 0.000 0.209 222 G HA3 0.375 4.335 3.960 0.000 0.000 0.209 222 G C 0.528 175.387 174.900 -0.069 0.000 1.150 222 G CA 0.470 45.543 45.100 -0.044 0.000 0.785 222 G HN 0.744 nan 8.290 nan 0.000 0.535 223 A N 0.984 123.776 122.820 -0.046 0.000 2.256 223 A HA 0.700 5.020 4.320 0.000 0.000 0.317 223 A C 0.313 177.885 177.584 -0.021 0.000 1.318 223 A CA -0.055 51.953 52.037 -0.049 0.000 0.894 223 A CB 0.576 19.554 19.000 -0.036 0.000 1.165 223 A HN 0.386 nan 8.150 nan 0.000 0.525 224 T N -0.912 113.611 114.554 -0.052 0.000 2.858 224 T HA 0.724 5.074 4.350 0.000 0.000 0.285 224 T C -0.592 174.026 174.700 -0.136 0.000 1.052 224 T CA -0.712 61.349 62.100 -0.065 0.000 1.009 224 T CB 1.137 69.971 68.868 -0.057 0.000 1.241 224 T HN 0.307 nan 8.240 nan 0.000 0.542 225 I N 2.897 123.365 120.570 -0.170 0.000 2.555 225 I HA 0.304 4.474 4.170 0.000 0.000 0.275 225 I C -1.604 174.394 176.117 -0.200 0.000 1.082 225 I CA -2.640 58.475 61.300 -0.308 0.000 1.167 225 I CB 0.819 38.564 38.000 -0.426 0.000 1.312 225 I HN 0.614 nan 8.210 nan 0.000 0.493 226 P HA -0.049 nan 4.420 nan 0.000 0.229 226 P C -0.277 176.981 177.300 -0.071 0.000 1.160 226 P CA 0.834 63.869 63.100 -0.109 0.000 0.777 226 P CB 0.613 32.278 31.700 -0.059 0.000 0.814 227 Y N -0.841 119.247 120.300 -0.353 0.000 2.482 227 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 227 Y C -1.431 174.167 175.900 -0.503 0.000 1.091 227 Y CA -1.354 56.516 58.100 -0.383 0.000 1.027 227 Y CB 1.194 39.318 38.460 -0.561 0.000 1.306 227 Y HN -0.309 nan 8.280 nan 0.000 0.446 228 Y N 5.746 125.573 120.300 -0.789 0.000 2.334 228 Y HA 0.439 4.989 4.550 0.000 0.000 0.336 228 Y C -0.514 174.994 175.900 -0.654 0.000 0.960 228 Y CA -0.733 57.063 58.100 -0.507 0.000 1.164 228 Y CB 0.527 38.792 38.460 -0.324 0.000 1.155 228 Y HN 0.452 nan 8.280 nan 0.000 0.478 229 F N 0.865 120.808 119.950 -0.012 0.000 2.408 229 F HA 0.434 4.961 4.527 0.000 0.000 0.303 229 F C 0.966 176.818 175.800 0.087 0.000 1.268 229 F CA 0.070 58.155 58.000 0.142 0.000 1.218 229 F CB 0.671 39.807 39.000 0.227 0.000 1.283 229 F HN 0.242 nan 8.300 nan 0.000 0.545 230 T N -0.701 114.062 114.554 0.348 0.000 2.894 230 T HA 0.599 4.949 4.350 0.000 0.000 0.309 230 T C -0.718 174.098 174.700 0.194 0.000 1.208 230 T CA 0.081 62.304 62.100 0.207 0.000 1.016 230 T CB 1.115 70.064 68.868 0.134 0.000 1.192 230 T HN 1.328 nan 8.240 nan 0.000 0.491 231 G N 2.078 110.969 108.800 0.153 0.000 2.690 231 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 231 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 231 G C -1.088 173.911 174.900 0.165 0.000 1.277 231 G CA -0.277 44.909 45.100 0.143 0.000 0.799 231 G HN 1.195 nan 8.290 nan 0.000 0.613 232 H N 0.660 119.760 119.070 0.051 0.000 2.548 232 H HA 0.583 5.139 4.556 0.000 0.000 0.331 232 H C 1.462 176.805 175.328 0.024 0.000 1.093 232 H CA 0.455 56.529 56.048 0.043 0.000 1.367 232 H CB 0.959 30.735 29.762 0.024 0.000 1.455 232 H HN 0.563 nan 8.280 nan 0.000 0.519 233 E N 2.719 122.686 120.200 -0.387 0.000 2.079 233 E HA 0.235 4.585 4.350 0.000 0.000 0.191 233 E C 0.470 177.041 176.600 -0.048 0.000 0.961 233 E CA 0.532 56.645 56.400 -0.478 0.000 0.823 233 E CB 0.528 29.969 29.700 -0.433 0.000 0.789 233 E HN 0.756 nan 8.360 nan 0.000 0.459 234 G N 1.045 109.846 108.800 0.002 0.000 2.349 234 G HA2 0.173 4.133 3.960 0.000 0.000 0.294 234 G HA3 0.173 4.133 3.960 0.000 0.000 0.294 234 G C -3.069 171.785 174.900 -0.077 0.000 1.380 234 G CA -0.992 44.109 45.100 0.003 0.000 0.811 234 G HN -0.206 nan 8.290 nan 0.000 0.519 235 P HA 0.228 nan 4.420 nan 0.000 0.271 235 P C -0.827 176.394 177.300 -0.131 0.000 1.216 235 P CA 0.357 63.212 63.100 -0.408 0.000 0.776 235 P CB 2.237 33.387 31.700 -0.917 0.000 0.881 236 D N 1.028 121.378 120.400 -0.084 0.000 2.625 236 D HA 0.178 4.818 4.640 0.000 0.000 0.213 236 D C 0.037 176.293 176.300 -0.074 0.000 1.271 236 D CA -0.286 53.693 54.000 -0.034 0.000 1.161 236 D CB 0.490 41.291 40.800 0.002 0.000 1.173 236 D HN 0.241 nan 8.370 nan 0.000 0.549 237 S N -0.794 114.820 115.700 -0.143 0.000 2.584 237 S HA 0.404 4.874 4.470 0.000 0.000 0.270 237 S C 0.355 174.809 174.600 -0.243 0.000 1.346 237 S CA -0.442 57.574 58.200 -0.306 0.000 1.018 237 S CB 0.430 63.140 63.200 -0.816 0.000 0.899 237 S HN 0.584 nan 8.310 nan 0.000 0.542 238 C N -0.078 119.102 119.300 -0.200 0.000 3.241 238 C HA 0.954 5.414 4.460 0.000 0.000 0.312 238 C C -0.275 174.751 174.990 0.060 0.000 1.350 238 C CA -1.264 57.737 59.018 -0.028 0.000 1.415 238 C CB 0.233 27.995 27.740 0.037 0.000 1.770 238 C HN 1.199 nan 8.230 nan 0.000 0.466 239 C N 1.181 120.585 119.300 0.172 0.000 3.291 239 C HA 0.925 5.385 4.460 0.000 0.000 0.316 239 C C -0.552 174.643 174.990 0.343 0.000 1.391 239 C CA -0.638 58.534 59.018 0.257 0.000 1.394 239 C CB 0.622 28.530 27.740 0.280 0.000 1.744 239 C HN 1.416 nan 8.230 nan 0.000 0.461 240 I N -0.176 120.606 120.570 0.354 0.000 3.170 240 I HA 0.928 5.098 4.170 0.000 0.000 0.312 240 I C -0.926 175.413 176.117 0.369 0.000 1.085 240 I CA -0.435 61.084 61.300 0.366 0.000 0.999 240 I CB 2.026 40.143 38.000 0.195 0.000 1.233 240 I HN 0.890 nan 8.210 nan 0.000 0.467 241 D N 0.384 120.967 120.400 0.304 0.000 2.525 241 D HA 0.272 4.912 4.640 0.000 0.000 0.249 241 D C 0.745 177.073 176.300 0.045 0.000 1.072 241 D CA -0.308 53.689 54.000 -0.005 0.000 1.067 241 D CB 1.288 42.051 40.800 -0.061 0.000 1.282 241 D HN 0.629 nan 8.370 nan 0.000 0.587 242 S N -1.105 114.583 115.700 -0.020 0.000 2.500 242 S HA -0.162 4.308 4.470 0.000 0.000 0.239 242 S C 0.545 175.185 174.600 0.066 0.000 0.989 242 S CA 0.827 59.063 58.200 0.060 0.000 0.951 242 S CB -0.393 62.822 63.200 0.025 0.000 0.759 242 S HN 0.444 nan 8.310 nan 0.000 0.523 243 D N 1.122 121.574 120.400 0.088 0.000 2.340 243 D HA 0.176 4.816 4.640 0.000 0.000 0.217 243 D C -0.045 176.305 176.300 0.083 0.000 1.081 243 D CA 0.120 54.177 54.000 0.096 0.000 0.842 243 D CB -0.132 40.768 40.800 0.166 0.000 0.934 243 D HN 0.223 nan 8.370 nan 0.000 0.511 244 D N 0.436 120.887 120.400 0.085 0.000 3.017 244 D HA -0.149 4.491 4.640 0.000 0.000 0.220 244 D C -0.397 175.949 176.300 0.078 0.000 1.141 244 D CA 0.457 54.511 54.000 0.090 0.000 0.848 244 D CB -1.000 39.859 40.800 0.099 0.000 1.102 244 D HN 0.284 nan 8.370 nan 0.000 0.427 245 N N 0.518 119.275 118.700 0.094 0.000 2.513 245 N HA 0.390 5.130 4.740 0.000 0.000 0.274 245 N C 0.048 175.547 175.510 -0.018 0.000 1.189 245 N CA -0.265 52.778 53.050 -0.012 0.000 0.975 245 N CB 1.282 39.755 38.487 -0.024 0.000 1.157 245 N HN 0.162 nan 8.380 nan 0.000 0.465 246 L N 2.384 123.470 121.223 -0.228 0.000 2.296 246 L HA 0.388 4.728 4.340 0.000 0.000 0.286 246 L C -1.402 175.401 176.870 -0.112 0.000 1.023 246 L CA -0.535 54.184 54.840 -0.202 0.000 0.812 246 L CB 0.446 42.116 42.059 -0.648 0.000 1.223 246 L HN 0.393 nan 8.230 nan 0.000 0.421 247 Y N 4.487 124.830 120.300 0.072 0.000 2.342 247 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 247 Y C -0.285 175.658 175.900 0.073 0.000 0.965 247 Y CA -0.836 57.319 58.100 0.090 0.000 1.159 247 Y CB 1.638 40.136 38.460 0.063 0.000 1.157 247 Y HN 0.251 nan 8.280 nan 0.000 0.486 248 V N 3.691 123.730 119.914 0.208 0.000 2.378 248 V HA 0.614 4.734 4.120 0.000 0.000 0.288 248 V C 0.045 176.189 176.094 0.083 0.000 1.016 248 V CA -1.089 61.297 62.300 0.144 0.000 0.840 248 V CB 1.269 33.228 31.823 0.226 0.000 0.994 248 V HN 0.874 nan 8.190 nan 0.000 0.431 249 A N 7.106 129.943 122.820 0.027 0.000 2.409 249 A HA 0.694 5.014 4.320 0.000 0.000 0.262 249 A C 0.006 177.588 177.584 -0.003 0.000 1.113 249 A CA -0.303 51.749 52.037 0.025 0.000 0.790 249 A CB 0.169 19.187 19.000 0.030 0.000 1.046 249 A HN 0.693 nan 8.150 nan 0.000 0.496 250 M N 3.406 123.010 119.600 0.006 0.000 2.055 250 M HA 0.143 4.623 4.480 0.000 0.000 0.347 250 M C -0.726 175.597 176.300 0.039 0.000 1.123 250 M CA -0.548 54.743 55.300 -0.016 0.000 1.035 250 M CB 0.147 32.742 32.600 -0.008 0.000 1.484 250 M HN 0.679 nan 8.290 nan 0.000 0.428 251 Y N 2.331 122.590 120.300 -0.068 0.000 2.569 251 Y HA 0.353 4.903 4.550 0.000 0.000 0.332 251 Y C 1.322 177.177 175.900 -0.075 0.000 1.120 251 Y CA 1.840 59.911 58.100 -0.049 0.000 1.416 251 Y CB 0.443 38.882 38.460 -0.035 0.000 1.210 251 Y HN 0.998 nan 8.280 nan 0.000 0.528 252 G N 4.236 112.682 108.800 -0.590 0.000 2.176 252 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 252 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 252 G C 0.692 175.477 174.900 -0.191 0.000 0.979 252 G CA 0.552 45.374 45.100 -0.464 0.000 0.641 252 G HN 0.634 nan 8.290 nan 0.000 0.530 253 Q N -0.402 119.325 119.800 -0.122 0.000 2.246 253 Q HA 0.416 4.756 4.340 0.000 0.000 0.222 253 Q C 1.577 177.549 176.000 -0.045 0.000 0.851 253 Q CA 0.213 55.987 55.803 -0.048 0.000 0.945 253 Q CB 1.031 29.765 28.738 -0.006 0.000 1.122 253 Q HN 1.461 nan 8.270 nan 0.000 0.508 254 G N 3.113 111.873 108.800 -0.067 0.000 2.371 254 G HA2 -0.320 3.640 3.960 0.000 0.000 0.299 254 G HA3 -0.320 3.640 3.960 0.000 0.000 0.299 254 G C -0.089 174.771 174.900 -0.067 0.000 1.014 254 G CA 1.085 46.141 45.100 -0.072 0.000 1.097 254 G HN 0.438 nan 8.290 nan 0.000 0.512 255 R N -2.901 117.575 120.500 -0.040 0.000 2.741 255 R HA 0.747 5.088 4.340 0.000 0.000 0.276 255 R C -1.621 174.680 176.300 0.000 0.000 1.028 255 R CA -1.114 54.970 56.100 -0.027 0.000 0.865 255 R CB 1.179 31.474 30.300 -0.008 0.000 1.268 255 R HN 0.443 nan 8.270 nan 0.000 0.475 256 V N 1.748 121.666 119.914 0.008 0.000 2.638 256 V HA 0.475 4.595 4.120 0.000 0.000 0.306 256 V C -0.591 175.516 176.094 0.021 0.000 1.052 256 V CA -0.788 61.534 62.300 0.036 0.000 0.885 256 V CB 1.830 33.685 31.823 0.052 0.000 0.999 256 V HN 0.544 nan 8.190 nan 0.000 0.424 257 L N 4.381 125.630 121.223 0.043 0.000 2.325 257 L HA 0.725 5.065 4.340 0.000 0.000 0.278 257 L C -0.756 175.988 176.870 -0.210 0.000 1.023 257 L CA -0.820 53.965 54.840 -0.092 0.000 0.811 257 L CB 2.118 44.172 42.059 -0.008 0.000 1.249 257 L HN 0.383 nan 8.230 nan 0.000 0.431 258 V N 2.546 122.182 119.914 -0.464 0.000 2.495 258 V HA 0.489 4.609 4.120 0.000 0.000 0.298 258 V C -0.633 175.029 176.094 -0.721 0.000 1.031 258 V CA -0.544 61.448 62.300 -0.513 0.000 0.871 258 V CB 1.522 33.127 31.823 -0.363 0.000 0.988 258 V HN 0.392 nan 8.190 nan 0.000 0.432 259 F N 2.778 122.495 119.950 -0.388 0.000 2.561 259 F HA 0.581 5.108 4.527 0.000 0.000 0.321 259 F C 0.480 176.079 175.800 -0.336 0.000 1.065 259 F CA -0.868 56.919 58.000 -0.356 0.000 0.934 259 F CB 1.725 40.461 39.000 -0.439 0.000 1.215 259 F HN 0.639 nan 8.300 nan 0.000 0.471 260 N N 0.790 119.468 118.700 -0.036 0.000 2.405 260 N HA 0.174 4.914 4.740 0.000 0.000 0.269 260 N C 0.537 176.072 175.510 0.041 0.000 1.249 260 N CA -0.747 52.276 53.050 -0.045 0.000 0.974 260 N CB 0.328 38.795 38.487 -0.034 0.000 1.204 260 N HN 0.676 nan 8.380 nan 0.000 0.565 261 K N -0.498 119.952 120.400 0.084 0.000 2.218 261 K HA -0.158 4.162 4.320 0.000 0.000 0.205 261 K C 0.998 177.808 176.600 0.350 0.000 1.046 261 K CA 1.303 57.716 56.287 0.211 0.000 0.933 261 K CB -0.220 32.366 32.500 0.143 0.000 0.728 261 K HN 0.432 nan 8.250 nan 0.000 0.454 262 R N 0.146 120.827 120.500 0.302 0.000 2.317 262 R HA 0.078 4.418 4.340 0.000 0.000 0.208 262 R C 0.540 177.117 176.300 0.462 0.000 0.914 262 R CA 0.416 56.746 56.100 0.383 0.000 1.060 262 R CB 0.509 31.024 30.300 0.358 0.000 1.015 262 R HN 0.559 nan 8.270 nan 0.000 0.498 263 G N 0.477 109.518 108.800 0.401 0.000 2.132 263 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 263 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 263 G C -0.373 174.582 174.900 0.091 0.000 1.000 263 G CA -0.275 44.941 45.100 0.195 0.000 0.693 263 G HN 0.315 nan 8.290 nan 0.000 0.515 264 Y N 0.998 121.383 120.300 0.143 0.000 2.342 264 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 264 Y C -1.646 174.247 175.900 -0.012 0.000 1.067 264 Y CA -2.337 55.826 58.100 0.104 0.000 1.128 264 Y CB 1.889 40.377 38.460 0.046 0.000 1.200 264 Y HN -0.007 nan 8.280 nan 0.000 0.464 265 P HA 0.069 nan 4.420 nan 0.000 0.271 265 P C 0.138 177.294 177.300 -0.241 0.000 1.220 265 P CA 0.449 63.236 63.100 -0.522 0.000 0.768 265 P CB 0.962 32.315 31.700 -0.579 0.000 0.848 266 I N -0.044 120.355 120.570 -0.284 0.000 4.442 266 I HA 0.532 4.702 4.170 0.000 0.000 0.331 266 I C 0.361 176.494 176.117 0.028 0.000 1.364 266 I CA -0.336 60.886 61.300 -0.131 0.000 1.207 266 I CB 0.931 38.779 38.000 -0.253 0.000 1.298 266 I HN 0.327 nan 8.210 nan 0.000 0.463 267 G N 1.078 109.845 108.800 -0.055 0.000 2.646 267 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 267 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 267 G C -2.212 172.633 174.900 -0.092 0.000 1.445 267 G CA -0.433 44.692 45.100 0.042 0.000 0.814 267 G HN 0.180 nan 8.290 nan 0.000 0.495 268 Q N -0.152 119.612 119.800 -0.059 0.000 2.284 268 Q HA 0.621 4.961 4.340 0.000 0.000 0.269 268 Q C -1.637 174.335 176.000 -0.047 0.000 1.026 268 Q CA -0.688 55.079 55.803 -0.059 0.000 0.831 268 Q CB 2.251 30.963 28.738 -0.042 0.000 1.322 268 Q HN 0.525 nan 8.270 nan 0.000 0.419 269 I N 4.758 125.305 120.570 -0.039 0.000 2.410 269 I HA 0.354 4.524 4.170 0.000 0.000 0.286 269 I C -0.687 175.401 176.117 -0.048 0.000 1.009 269 I CA -0.612 60.662 61.300 -0.044 0.000 1.111 269 I CB 1.343 39.322 38.000 -0.034 0.000 1.262 269 I HN 0.440 nan 8.210 nan 0.000 0.443 270 L N 5.985 127.174 121.223 -0.057 0.000 2.334 270 L HA 0.498 4.838 4.340 0.000 0.000 0.277 270 L C -0.232 176.560 176.870 -0.131 0.000 1.075 270 L CA -0.908 53.889 54.840 -0.072 0.000 0.804 270 L CB 1.352 43.381 42.059 -0.050 0.000 1.174 270 L HN 0.385 nan 8.230 nan 0.000 0.438 271 I N 3.546 124.007 120.570 -0.182 0.000 2.325 271 I HA 0.271 4.441 4.170 0.000 0.000 0.291 271 I C -2.021 173.939 176.117 -0.263 0.000 1.019 271 I CA -2.472 58.612 61.300 -0.360 0.000 1.302 271 I CB 0.943 38.702 38.000 -0.401 0.000 1.401 271 I HN 0.211 nan 8.210 nan 0.000 0.485 272 P HA 0.135 nan 4.420 nan 0.000 0.264 272 P C 0.865 178.137 177.300 -0.048 0.000 1.183 272 P CA 0.739 63.785 63.100 -0.091 0.000 0.763 272 P CB 0.575 32.270 31.700 -0.008 0.000 0.807 273 G N 3.376 112.180 108.800 0.006 0.000 2.213 273 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 273 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 273 G C 1.293 176.243 174.900 0.083 0.000 0.991 273 G CA 0.386 45.530 45.100 0.073 0.000 0.629 273 G HN 0.640 nan 8.290 nan 0.000 0.517 274 R N 0.491 120.999 120.500 0.014 0.000 2.103 274 R HA -0.103 4.237 4.340 0.000 0.000 0.242 274 R C 1.596 177.897 176.300 0.002 0.000 1.142 274 R CA 1.977 58.075 56.100 -0.003 0.000 0.960 274 R CB -0.756 29.524 30.300 -0.032 0.000 0.858 274 R HN 0.276 nan 8.270 nan 0.000 0.439 275 D N 0.997 121.403 120.400 0.010 0.000 2.228 275 D HA -0.140 4.500 4.640 0.000 0.000 0.203 275 D C 0.942 177.247 176.300 0.008 0.000 0.988 275 D CA 1.335 55.340 54.000 0.009 0.000 0.864 275 D CB -0.073 40.735 40.800 0.015 0.000 0.928 275 D HN 0.454 nan 8.370 nan 0.000 0.469 276 E N -1.078 119.138 120.200 0.027 0.000 2.463 276 E HA 0.320 4.670 4.350 0.000 0.000 0.193 276 E C 1.244 177.767 176.600 -0.128 0.000 1.041 276 E CA 0.326 56.730 56.400 0.007 0.000 0.879 276 E CB 0.489 30.267 29.700 0.130 0.000 0.997 276 E HN 0.200 nan 8.360 nan 0.000 0.478 277 G N 0.848 109.585 108.800 -0.105 0.000 2.141 277 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 277 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 277 G C -0.137 174.631 174.900 -0.221 0.000 0.982 277 G CA -0.188 44.815 45.100 -0.163 0.000 0.662 277 G HN 0.342 nan 8.290 nan 0.000 0.527 278 H N -0.309 118.758 119.070 -0.004 0.000 2.472 278 H HA 0.450 5.006 4.556 0.000 0.000 0.335 278 H C 1.549 176.873 175.328 -0.007 0.000 1.136 278 H CA 0.119 56.170 56.048 0.005 0.000 1.264 278 H CB 0.963 30.735 29.762 0.017 0.000 1.486 278 H HN 0.186 nan 8.280 nan 0.000 0.517 279 M N 2.320 122.012 119.600 0.152 0.000 2.393 279 M HA -0.238 4.242 4.480 0.000 0.000 0.201 279 M C 0.687 176.990 176.300 0.005 0.000 0.403 279 M CA 0.398 55.750 55.300 0.087 0.000 0.471 279 M CB -1.925 30.722 32.600 0.078 0.000 1.669 279 M HN 0.606 nan 8.290 nan 0.000 0.864 280 L N -0.994 120.215 121.223 -0.024 0.000 2.376 280 L HA -0.072 4.268 4.340 0.000 0.000 0.219 280 L C 1.527 178.306 176.870 -0.152 0.000 1.133 280 L CA 0.766 55.553 54.840 -0.088 0.000 0.816 280 L CB -0.228 41.767 42.059 -0.107 0.000 0.933 280 L HN 0.337 nan 8.230 nan 0.000 0.449 281 R N 1.207 121.638 120.500 -0.115 0.000 4.556 281 R HA 0.067 4.407 4.340 0.000 0.000 0.197 281 R C 0.219 176.566 176.300 0.078 0.000 1.791 281 R CA -0.208 55.819 56.100 -0.122 0.000 1.526 281 R CB -0.313 29.997 30.300 0.016 0.000 1.410 281 R HN 0.186 nan 8.270 nan 0.000 0.826 282 S N -0.353 115.376 115.700 0.048 0.000 2.422 282 S HA 0.059 4.529 4.470 0.000 0.000 0.283 282 S C 1.264 175.969 174.600 0.174 0.000 1.163 282 S CA -0.630 57.628 58.200 0.097 0.000 1.054 282 S CB 1.366 64.585 63.200 0.031 0.000 0.967 282 S HN 0.461 nan 8.310 nan 0.000 0.499 283 T N -0.864 113.805 114.554 0.192 0.000 2.969 283 T HA 0.265 4.615 4.350 0.000 0.000 0.250 283 T C 0.161 174.941 174.700 0.132 0.000 1.021 283 T CA 0.074 62.280 62.100 0.177 0.000 1.003 283 T CB -0.344 68.617 68.868 0.155 0.000 1.040 283 T HN 0.794 nan 8.240 nan 0.000 0.492 284 H N 1.473 120.577 119.070 0.056 0.000 3.029 284 H HA 0.525 5.081 4.556 0.000 0.000 0.358 284 H C -3.185 172.161 175.328 0.030 0.000 1.129 284 H CA -1.533 54.540 56.048 0.041 0.000 1.230 284 H CB 2.918 32.697 29.762 0.027 0.000 1.827 284 H HN 0.039 nan 8.280 nan 0.000 0.530 285 P HA 0.340 nan 4.420 nan 0.000 0.298 285 P C -1.584 175.809 177.300 0.155 0.000 1.341 285 P CA -0.898 62.262 63.100 0.099 0.000 0.988 285 P CB 3.065 34.779 31.700 0.023 0.000 1.265 286 Q N 0.829 120.615 119.800 -0.023 0.000 2.468 286 Q HA 0.481 4.821 4.340 0.000 0.000 0.263 286 Q C -1.982 174.011 176.000 -0.012 0.000 0.979 286 Q CA -0.288 55.579 55.803 0.106 0.000 0.932 286 Q CB 1.034 29.937 28.738 0.274 0.000 1.462 286 Q HN 0.241 nan 8.270 nan 0.000 0.403 287 F N 2.750 122.726 119.950 0.043 0.000 2.385 287 F HA 0.501 5.028 4.527 0.000 0.000 0.336 287 F C 0.580 176.098 175.800 -0.471 0.000 1.100 287 F CA -0.594 57.307 58.000 -0.166 0.000 1.116 287 F CB 0.846 39.727 39.000 -0.199 0.000 1.166 287 F HN 0.421 nan 8.300 nan 0.000 0.511 288 I N 4.825 125.137 120.570 -0.430 0.000 2.598 288 I HA 0.085 4.255 4.170 0.000 0.000 0.284 288 I C -2.072 173.671 176.117 -0.623 0.000 1.140 288 I CA -1.689 59.046 61.300 -0.942 0.000 1.420 288 I CB 0.322 38.051 38.000 -0.452 0.000 1.387 288 I HN 0.263 nan 8.210 nan 0.000 0.553 289 P HA -0.058 nan 4.420 nan 0.000 0.261 289 P C 0.754 177.812 177.300 -0.404 0.000 1.173 289 P CA 0.778 63.535 63.100 -0.571 0.000 0.760 289 P CB 0.410 31.740 31.700 -0.617 0.000 0.783 290 G N 1.462 110.038 108.800 -0.375 0.000 2.155 290 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 290 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 290 G C 0.305 175.089 174.900 -0.192 0.000 0.983 290 G CA 0.564 45.510 45.100 -0.257 0.000 0.676 290 G HN 0.877 nan 8.290 nan 0.000 0.528 291 T N -3.105 111.329 114.554 -0.199 0.000 2.804 291 T HA 0.613 4.963 4.350 0.000 0.000 0.290 291 T C 0.456 175.080 174.700 -0.128 0.000 1.099 291 T CA 0.194 62.212 62.100 -0.137 0.000 1.011 291 T CB 1.621 70.422 68.868 -0.112 0.000 1.291 291 T HN 0.545 nan 8.240 nan 0.000 0.523 292 N N -0.333 118.330 118.700 -0.060 0.000 2.275 292 N HA 0.088 4.828 4.740 0.000 0.000 0.236 292 N C -0.104 175.507 175.510 0.168 0.000 1.154 292 N CA -0.488 52.571 53.050 0.015 0.000 0.866 292 N CB 0.228 38.691 38.487 -0.039 0.000 1.093 292 N HN 0.777 nan 8.380 nan 0.000 0.515 293 Q N 1.123 120.973 119.800 0.083 0.000 2.322 293 Q HA 0.283 4.623 4.340 0.000 0.000 0.256 293 Q C -1.207 174.697 176.000 -0.160 0.000 0.960 293 Q CA -0.691 55.072 55.803 -0.067 0.000 0.934 293 Q CB 0.759 29.410 28.738 -0.146 0.000 1.200 293 Q HN 0.289 nan 8.270 nan 0.000 0.435 294 L N 5.111 126.116 121.223 -0.362 0.000 2.334 294 L HA 0.442 4.782 4.340 0.000 0.000 0.277 294 L C -1.061 175.546 176.870 -0.439 0.000 1.075 294 L CA -0.305 54.138 54.840 -0.663 0.000 0.804 294 L CB 1.092 42.630 42.059 -0.868 0.000 1.174 294 L HN 0.598 nan 8.230 nan 0.000 0.438 295 I N 6.008 126.360 120.570 -0.363 0.000 2.441 295 I HA 0.430 4.600 4.170 0.000 0.000 0.295 295 I C -0.333 175.713 176.117 -0.118 0.000 0.994 295 I CA -0.416 60.719 61.300 -0.275 0.000 1.144 295 I CB 1.549 39.397 38.000 -0.253 0.000 1.314 295 I HN 0.511 nan 8.210 nan 0.000 0.445 296 I N 5.404 125.964 120.570 -0.017 0.000 2.499 296 I HA 0.345 4.515 4.170 0.000 0.000 0.288 296 I C -0.184 176.032 176.117 0.165 0.000 1.048 296 I CA -0.606 60.738 61.300 0.074 0.000 1.062 296 I CB 2.052 40.096 38.000 0.074 0.000 1.238 296 I HN 0.610 nan 8.210 nan 0.000 0.426 297 C N 2.782 122.173 119.300 0.151 0.000 2.358 297 C HA 0.915 5.375 4.460 0.000 0.000 0.342 297 C C 0.239 175.343 174.990 0.189 0.000 1.234 297 C CA -0.459 58.657 59.018 0.162 0.000 1.969 297 C CB 0.868 28.671 27.740 0.105 0.000 2.346 297 C HN 0.837 nan 8.230 nan 0.000 0.525 298 S N 1.255 117.087 115.700 0.219 0.000 2.625 298 S HA 0.831 5.301 4.470 0.000 0.000 0.271 298 S C -1.360 173.349 174.600 0.181 0.000 1.161 298 S CA -0.540 57.779 58.200 0.198 0.000 0.820 298 S CB 1.665 64.984 63.200 0.199 0.000 1.137 298 S HN 1.222 nan 8.310 nan 0.000 0.470 299 N N 0.116 118.906 118.700 0.150 0.000 2.494 299 N HA 0.479 5.219 4.740 0.000 0.000 0.270 299 N C -1.707 173.878 175.510 0.124 0.000 1.285 299 N CA -0.634 52.495 53.050 0.133 0.000 0.812 299 N CB 1.494 40.055 38.487 0.123 0.000 1.557 299 N HN 0.329 nan 8.380 nan 0.000 0.487 300 D N 0.422 120.897 120.400 0.125 0.000 2.643 300 D HA 0.365 5.005 4.640 0.000 0.000 0.244 300 D C 0.829 177.201 176.300 0.119 0.000 1.257 300 D CA -0.391 53.690 54.000 0.134 0.000 0.831 300 D CB -0.231 40.671 40.800 0.169 0.000 1.043 300 D HN 0.640 nan 8.370 nan 0.000 0.488 301 I N 0.183 120.823 120.570 0.117 0.000 2.145 301 I HA -0.312 3.858 4.170 0.000 0.000 0.244 301 I C 2.015 178.189 176.117 0.094 0.000 1.075 301 I CA 1.273 62.645 61.300 0.120 0.000 1.332 301 I CB 0.026 38.125 38.000 0.165 0.000 1.033 301 I HN 0.157 nan 8.210 nan 0.000 0.410 302 E N -0.031 120.215 120.200 0.077 0.000 2.160 302 E HA -0.207 4.144 4.350 0.000 0.000 0.195 302 E C 1.600 178.219 176.600 0.032 0.000 0.991 302 E CA 1.100 57.526 56.400 0.044 0.000 0.810 302 E CB 0.044 29.752 29.700 0.015 0.000 0.742 302 E HN 0.403 nan 8.360 nan 0.000 0.466 303 M N -0.998 118.635 119.600 0.055 0.000 2.404 303 M HA 0.211 4.691 4.480 0.000 0.000 0.271 303 M C 0.872 177.236 176.300 0.106 0.000 1.128 303 M CA 0.344 55.686 55.300 0.069 0.000 0.982 303 M CB 0.640 33.300 32.600 0.101 0.000 1.445 303 M HN 0.169 nan 8.290 nan 0.000 0.495 304 G N 1.079 109.932 108.800 0.088 0.000 2.176 304 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 304 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 304 G C 0.417 175.366 174.900 0.082 0.000 1.024 304 G CA 0.153 45.300 45.100 0.078 0.000 0.755 304 G HN 0.641 nan 8.290 nan 0.000 0.507 305 G N -1.049 107.811 108.800 0.100 0.000 2.702 305 G HA2 0.855 4.815 3.960 0.000 0.000 0.254 305 G HA3 0.855 4.815 3.960 0.000 0.000 0.254 305 G C 0.774 175.714 174.900 0.067 0.000 1.380 305 G CA 0.011 45.160 45.100 0.082 0.000 1.042 305 G HN 1.093 nan 8.290 nan 0.000 0.557 306 G N -1.244 107.586 108.800 0.050 0.000 2.641 306 G HA2 0.484 4.444 3.960 0.000 0.000 0.239 306 G HA3 0.484 4.444 3.960 0.000 0.000 0.239 306 G C -0.591 174.337 174.900 0.046 0.000 1.402 306 G CA -0.217 44.903 45.100 0.035 0.000 1.046 306 G HN 0.720 nan 8.290 nan 0.000 0.565 307 S N -0.382 115.325 115.700 0.013 0.000 2.519 307 S HA 0.589 5.059 4.470 0.000 0.000 0.309 307 S C -0.558 174.022 174.600 -0.033 0.000 1.100 307 S CA -0.357 57.852 58.200 0.015 0.000 1.059 307 S CB 1.557 64.755 63.200 -0.004 0.000 1.008 307 S HN 0.605 nan 8.310 nan 0.000 0.478 308 M N 3.492 123.089 119.600 -0.005 0.000 2.572 308 M HA 0.623 5.103 4.480 0.000 0.000 0.299 308 M C -2.228 173.998 176.300 -0.122 0.000 1.205 308 M CA -0.608 54.608 55.300 -0.140 0.000 0.876 308 M CB 1.383 33.807 32.600 -0.293 0.000 1.728 308 M HN 0.594 nan 8.290 nan 0.000 0.458 309 L N 4.159 125.273 121.223 -0.182 0.000 2.296 309 L HA 0.526 4.866 4.340 0.000 0.000 0.286 309 L C -1.449 175.339 176.870 -0.137 0.000 1.023 309 L CA -0.658 54.185 54.840 0.007 0.000 0.812 309 L CB 1.165 43.367 42.059 0.239 0.000 1.223 309 L HN 0.697 nan 8.230 nan 0.000 0.421 310 Y N 0.892 121.255 120.300 0.106 0.000 2.602 310 Y HA 0.655 5.205 4.550 0.000 0.000 0.330 310 Y C 0.489 176.371 175.900 -0.030 0.000 1.114 310 Y CA -0.542 57.600 58.100 0.071 0.000 1.182 310 Y CB 2.300 40.777 38.460 0.029 0.000 1.305 310 Y HN 0.420 nan 8.280 nan 0.000 0.502 311 T N 0.956 115.573 114.554 0.105 0.000 2.868 311 T HA 0.738 5.088 4.350 0.000 0.000 0.306 311 T C -1.695 172.964 174.700 -0.069 0.000 1.224 311 T CA -0.452 61.586 62.100 -0.103 0.000 1.012 311 T CB 0.913 69.591 68.868 -0.317 0.000 1.221 311 T HN 0.885 nan 8.240 nan 0.000 0.499 312 V N 0.919 120.749 119.914 -0.141 0.000 3.279 312 V HA 0.723 4.844 4.120 0.000 0.000 0.296 312 V C -1.676 174.318 176.094 -0.166 0.000 1.470 312 V CA -1.263 60.961 62.300 -0.127 0.000 1.065 312 V CB 2.050 33.801 31.823 -0.120 0.000 1.124 312 V HN 0.815 nan 8.190 nan 0.000 0.461 313 N N 1.237 119.834 118.700 -0.171 0.000 2.419 313 N HA 0.662 5.403 4.740 0.000 0.000 0.277 313 N C 0.230 175.626 175.510 -0.190 0.000 1.006 313 N CA 0.479 53.431 53.050 -0.163 0.000 0.923 313 N CB 1.978 40.354 38.487 -0.186 0.000 1.140 313 N HN 1.222 nan 8.380 nan 0.000 0.488 314 G N 0.337 109.126 108.800 -0.019 0.000 2.535 314 G HA2 0.253 4.213 3.960 0.000 0.000 0.282 314 G HA3 0.253 4.213 3.960 0.000 0.000 0.282 314 G C 0.542 175.397 174.900 -0.075 0.000 1.350 314 G CA -0.341 44.815 45.100 0.092 0.000 1.039 314 G HN 0.466 nan 8.290 nan 0.000 0.509 315 F N 0.533 120.530 119.950 0.079 0.000 2.325 315 F HA 0.333 4.860 4.527 0.000 0.000 0.299 315 F C 1.633 177.377 175.800 -0.093 0.000 1.090 315 F CA 1.473 59.346 58.000 -0.211 0.000 1.392 315 F CB 0.107 38.877 39.000 -0.384 0.000 1.053 315 F HN 0.508 nan 8.300 nan 0.000 0.521 316 A N -0.845 122.078 122.820 0.172 0.000 2.588 316 A HA 0.509 4.829 4.320 0.000 0.000 0.290 316 A C -0.704 176.756 177.584 -0.206 0.000 1.136 316 A CA -1.030 51.032 52.037 0.042 0.000 0.681 316 A CB 0.852 19.923 19.000 0.118 0.000 1.282 316 A HN -0.047 nan 8.150 nan 0.000 0.421 317 K N 0.509 120.780 120.400 -0.216 0.000 2.355 317 K HA 0.362 4.682 4.320 0.000 0.000 0.270 317 K C 0.820 177.053 176.600 -0.612 0.000 1.003 317 K CA 0.508 56.582 56.287 -0.356 0.000 0.957 317 K CB 0.469 32.846 32.500 -0.206 0.000 0.939 317 K HN 0.868 nan 8.250 nan 0.000 0.482 318 G N 1.049 109.347 108.800 -0.837 0.000 2.630 318 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 318 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 318 G C -0.545 174.198 174.900 -0.262 0.000 1.248 318 G CA -0.108 44.524 45.100 -0.780 0.000 0.844 318 G HN 0.703 nan 8.290 nan 0.000 0.588 319 H N 0.350 119.331 119.070 -0.148 0.000 2.610 319 H HA 0.250 4.807 4.556 0.000 0.000 0.336 319 H C 0.266 175.643 175.328 0.080 0.000 1.087 319 H CA -0.282 55.763 56.048 -0.005 0.000 1.405 319 H CB 0.912 30.726 29.762 0.085 0.000 1.460 319 H HN 0.204 nan 8.280 nan 0.000 0.538 320 Q N 3.997 123.483 119.800 -0.524 0.000 2.534 320 Q HA 0.117 4.457 4.340 0.000 0.000 0.223 320 Q C 0.047 175.883 176.000 -0.274 0.000 1.239 320 Q CA -0.155 55.492 55.803 -0.260 0.000 0.936 320 Q CB -0.097 28.537 28.738 -0.173 0.000 1.457 320 Q HN 0.787 nan 8.270 nan 0.000 0.547 321 S N 0.325 116.102 115.700 0.128 0.000 2.626 321 S HA 0.160 4.630 4.470 0.000 0.000 0.257 321 S C 1.083 175.783 174.600 0.167 0.000 1.288 321 S CA -0.672 57.643 58.200 0.193 0.000 0.980 321 S CB 0.352 63.743 63.200 0.319 0.000 0.975 321 S HN 0.523 nan 8.310 nan 0.000 0.577 322 F N 2.488 122.448 119.950 0.017 0.000 2.111 322 F HA -0.234 4.293 4.527 0.000 0.000 0.300 322 F C 2.780 178.419 175.800 -0.269 0.000 1.088 322 F CA 2.456 60.388 58.000 -0.114 0.000 1.243 322 F CB -0.643 38.270 39.000 -0.146 0.000 0.996 322 F HN 0.769 nan 8.300 nan 0.000 0.483 323 Q N -0.781 118.741 119.800 -0.463 0.000 2.437 323 Q HA -0.200 4.140 4.340 0.000 0.000 0.210 323 Q C 1.600 177.214 176.000 -0.643 0.000 0.972 323 Q CA 1.603 57.008 55.803 -0.663 0.000 0.903 323 Q CB -1.256 27.097 28.738 -0.641 0.000 0.967 323 Q HN 0.547 nan 8.270 nan 0.000 0.486 324 F N 0.971 120.844 119.950 -0.128 0.000 2.695 324 F HA 0.237 4.764 4.527 0.000 0.000 0.303 324 F C 1.195 176.919 175.800 -0.127 0.000 1.091 324 F CA -0.702 57.239 58.000 -0.099 0.000 1.300 324 F CB 0.360 39.318 39.000 -0.070 0.000 1.071 324 F HN 0.037 nan 8.300 nan 0.000 0.578 325 Q N 2.413 122.156 119.800 -0.096 0.000 2.315 325 Q HA 0.131 4.471 4.340 0.000 0.000 0.289 325 Q C -0.128 175.815 176.000 -0.094 0.000 1.044 325 Q CA 0.058 55.803 55.803 -0.097 0.000 0.920 325 Q CB 0.708 29.326 28.738 -0.199 0.000 1.214 325 Q HN 0.375 nan 8.270 nan 0.000 0.392 326 L N 0.000 121.204 121.223 -0.031 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 326 L CB 0.000 42.059 42.059 0.001 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502