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 3mm7_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 0.000 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 5 G N 1.418 110.219 108.800 0.002 0.000 2.746 5 G HA2 -0.155 3.805 3.960 0.001 0.000 0.685 5 G HA3 -0.155 3.805 3.960 0.001 0.000 0.685 5 G C -0.585 174.320 174.900 0.008 0.000 1.350 5 G CA -0.224 44.881 45.100 0.008 0.000 0.837 5 G HN 0.407 nan 8.290 nan 0.000 0.564 6 V N 1.375 121.301 119.914 0.019 0.000 2.509 6 V HA 0.380 4.500 4.120 0.001 0.000 0.284 6 V C 1.065 177.183 176.094 0.039 0.000 1.047 6 V CA -0.457 61.858 62.300 0.024 0.000 0.952 6 V CB 1.568 33.413 31.823 0.036 0.000 0.988 6 V HN 0.724 nan 8.190 nan 0.000 0.469 7 K N 3.080 123.492 120.400 0.020 0.000 2.451 7 K HA 0.350 4.670 4.320 0.001 0.000 0.280 7 K C 0.279 177.023 176.600 0.241 0.000 1.020 7 K CA 0.209 56.520 56.287 0.040 0.000 1.008 7 K CB 0.550 32.939 32.500 -0.185 0.000 0.917 7 K HN 0.987 nan 8.250 nan 0.000 0.478 8 T N -0.803 113.933 114.554 0.304 0.000 2.816 8 T HA 0.279 4.629 4.350 0.001 0.000 0.299 8 T C -0.764 174.104 174.700 0.280 0.000 1.230 8 T CA -0.874 61.417 62.100 0.318 0.000 1.007 8 T CB 1.271 70.219 68.868 0.133 0.000 1.289 8 T HN 0.680 nan 8.240 nan 0.000 0.508 9 D N -0.239 120.196 120.400 0.060 0.000 2.870 9 D HA -0.155 4.485 4.640 0.001 0.000 0.228 9 D C 0.171 176.494 176.300 0.040 0.000 1.147 9 D CA 1.406 55.400 54.000 -0.010 0.000 0.757 9 D CB -1.803 39.015 40.800 0.030 0.000 1.091 9 D HN 0.650 nan 8.370 nan 0.000 0.429 10 F N -1.734 118.228 119.950 0.019 0.000 2.721 10 F HA 0.470 4.998 4.527 0.001 0.000 0.301 10 F C 1.626 177.445 175.800 0.031 0.000 1.096 10 F CA 0.048 58.060 58.000 0.020 0.000 1.308 10 F CB -0.073 38.938 39.000 0.017 0.000 1.086 10 F HN 0.164 nan 8.300 nan 0.000 0.587 11 G N 2.141 110.747 108.800 -0.322 0.000 2.740 11 G HA2 -0.220 3.740 3.960 0.001 0.000 0.250 11 G HA3 -0.220 3.740 3.960 0.001 0.000 0.250 11 G C -2.195 172.673 174.900 -0.053 0.000 1.358 11 G CA -0.532 44.460 45.100 -0.179 0.000 0.897 11 G HN 0.439 nan 8.290 nan 0.000 0.567 12 P HA 0.386 nan 4.420 nan 0.000 0.273 12 P C -2.288 175.113 177.300 0.168 0.000 1.250 12 P CA -0.836 62.318 63.100 0.090 0.000 0.793 12 P CB -0.168 31.588 31.700 0.092 0.000 1.011 13 P HA 0.091 nan 4.420 nan 0.000 0.275 13 P C -0.581 176.856 177.300 0.228 0.000 1.227 13 P CA -0.137 63.078 63.100 0.192 0.000 0.781 13 P CB 0.133 31.929 31.700 0.159 0.000 0.906 14 Y N 3.425 123.761 120.300 0.061 0.000 2.650 14 Y HA -0.008 4.542 4.550 0.001 0.000 0.331 14 Y C 1.399 177.247 175.900 -0.086 0.000 1.165 14 Y CA -0.602 57.487 58.100 -0.018 0.000 1.473 14 Y CB -0.121 38.270 38.460 -0.115 0.000 1.224 14 Y HN 0.361 nan 8.280 nan 0.000 0.533 15 F N 3.232 123.000 119.950 -0.303 0.000 2.269 15 F HA -0.025 4.503 4.527 0.001 0.000 0.301 15 F C 1.940 177.558 175.800 -0.303 0.000 1.082 15 F CA 1.197 59.074 58.000 -0.206 0.000 1.360 15 F CB -0.474 38.446 39.000 -0.134 0.000 1.041 15 F HN 0.446 nan 8.300 nan 0.000 0.512 16 R N 0.639 120.113 120.500 -1.711 0.000 2.148 16 R HA -0.094 4.246 4.340 0.001 0.000 0.223 16 R C 1.007 177.057 176.300 -0.416 0.000 1.088 16 R CA 1.274 56.739 56.100 -1.058 0.000 0.985 16 R CB -0.354 29.184 30.300 -1.269 0.000 0.880 16 R HN 0.303 nan 8.270 nan 0.000 0.451 17 D N 0.019 120.242 120.400 -0.295 0.000 2.349 17 D HA -0.030 4.610 4.640 0.001 0.000 0.224 17 D C 0.872 177.200 176.300 0.045 0.000 1.029 17 D CA 0.665 54.628 54.000 -0.061 0.000 0.879 17 D CB 0.411 41.225 40.800 0.024 0.000 0.906 17 D HN 0.297 nan 8.370 nan 0.000 0.528 18 L N 0.075 121.332 121.223 0.056 0.000 2.906 18 L HA 0.250 4.590 4.340 0.001 0.000 0.255 18 L C 0.435 177.430 176.870 0.208 0.000 1.166 18 L CA -0.070 54.911 54.840 0.234 0.000 0.977 18 L CB 0.547 42.745 42.059 0.232 0.000 1.313 18 L HN -0.205 nan 8.230 nan 0.000 0.549 19 L N -0.029 121.175 121.223 -0.031 0.000 2.350 19 L HA 0.253 4.593 4.340 0.001 0.000 0.275 19 L C 0.714 177.169 176.870 -0.691 0.000 1.099 19 L CA -0.542 54.184 54.840 -0.190 0.000 0.808 19 L CB 0.565 42.582 42.059 -0.071 0.000 1.149 19 L HN 0.111 nan 8.230 nan 0.000 0.442 20 H N 4.263 122.806 119.070 -0.879 0.000 3.001 20 H HA -0.004 4.552 4.556 0.001 0.000 0.334 20 H C -1.851 173.191 175.328 -0.477 0.000 1.034 20 H CA -0.968 54.525 56.048 -0.924 0.000 1.420 20 H CB 1.522 31.019 29.762 -0.442 0.000 1.405 20 H HN 0.347 nan 8.280 nan 0.000 0.593 21 P HA -0.182 nan 4.420 nan 0.000 0.216 21 P C 1.595 178.877 177.300 -0.029 0.000 1.150 21 P CA 0.909 63.876 63.100 -0.222 0.000 0.843 21 P CB 0.310 31.884 31.700 -0.211 0.000 0.787 22 V N -1.186 118.849 119.914 0.201 0.000 2.548 22 V HA -0.165 3.956 4.120 0.001 0.000 0.249 22 V C 2.211 178.361 176.094 0.095 0.000 1.055 22 V CA 1.341 63.743 62.300 0.169 0.000 1.065 22 V CB -0.898 31.061 31.823 0.227 0.000 0.681 22 V HN 0.050 nan 8.190 nan 0.000 0.462 23 I N 0.533 121.162 120.570 0.099 0.000 2.233 23 I HA -0.151 4.019 4.170 0.001 0.000 0.243 23 I C 2.660 178.846 176.117 0.115 0.000 1.093 23 I CA 1.418 62.777 61.300 0.098 0.000 1.380 23 I CB -0.584 37.368 38.000 -0.079 0.000 1.067 23 I HN 0.233 nan 8.210 nan 0.000 0.413 24 A N 0.808 123.645 122.820 0.030 0.000 1.865 24 A HA -0.294 4.027 4.320 0.001 0.000 0.217 24 A C 2.382 179.967 177.584 0.002 0.000 1.191 24 A CA 2.163 54.208 52.037 0.012 0.000 0.623 24 A CB -0.673 18.273 19.000 -0.090 0.000 0.826 24 A HN 0.366 nan 8.150 nan 0.000 0.444 25 K N -0.491 119.886 120.400 -0.037 0.000 2.034 25 K HA -0.203 4.118 4.320 0.001 0.000 0.214 25 K C 1.105 177.631 176.600 -0.123 0.000 1.051 25 K CA 1.897 58.142 56.287 -0.070 0.000 0.931 25 K CB -0.223 32.234 32.500 -0.072 0.000 0.715 25 K HN 0.489 nan 8.250 nan 0.000 0.446 26 N N -0.171 118.403 118.700 -0.211 0.000 2.280 26 N HA -0.066 4.674 4.740 0.001 0.000 0.192 26 N C -0.568 174.645 175.510 -0.495 0.000 1.109 26 N CA -0.068 52.684 53.050 -0.498 0.000 0.855 26 N CB 0.115 38.074 38.487 -0.881 0.000 0.974 26 N HN 0.190 nan 8.380 nan 0.000 0.482 27 Y N 1.848 122.005 120.300 -0.238 0.000 2.910 27 Y HA -0.116 4.435 4.550 0.001 0.000 0.358 27 Y C 1.592 177.433 175.900 -0.098 0.000 1.293 27 Y CA 1.322 59.392 58.100 -0.050 0.000 1.630 27 Y CB -0.168 38.299 38.460 0.012 0.000 1.178 27 Y HN 0.417 nan 8.280 nan 0.000 0.550 28 G N 4.053 112.785 108.800 -0.113 0.000 2.162 28 G HA2 -0.336 3.624 3.960 0.001 0.000 0.260 28 G HA3 -0.336 3.624 3.960 0.001 0.000 0.260 28 G C 0.313 175.154 174.900 -0.098 0.000 0.976 28 G CA 0.375 45.462 45.100 -0.022 0.000 0.655 28 G HN 0.611 nan 8.290 nan 0.000 0.533 29 K N -0.495 119.675 120.400 -0.383 0.000 3.271 29 K HA 0.343 4.663 4.320 0.001 0.000 0.192 29 K C -0.449 175.834 176.600 -0.528 0.000 1.108 29 K CA -0.646 55.429 56.287 -0.353 0.000 0.902 29 K CB 0.418 32.733 32.500 -0.308 0.000 0.889 29 K HN 0.353 nan 8.250 nan 0.000 0.520 30 W N 0.918 122.172 121.300 -0.076 0.000 2.381 30 W HA 0.321 4.982 4.660 0.001 0.000 0.329 30 W C 1.232 177.695 176.519 -0.094 0.000 1.157 30 W CA -0.630 56.652 57.345 -0.105 0.000 1.240 30 W CB 0.981 30.378 29.460 -0.106 0.000 1.199 30 W HN 0.059 nan 8.180 nan 0.000 0.579 31 K N 0.952 121.414 120.400 0.103 0.000 2.056 31 K HA 0.035 4.356 4.320 0.001 0.000 0.205 31 K C -0.486 176.185 176.600 0.117 0.000 1.035 31 K CA 1.014 57.322 56.287 0.035 0.000 0.955 31 K CB 0.107 32.543 32.500 -0.106 0.000 0.769 31 K HN 0.524 nan 8.250 nan 0.000 0.447 32 Y N -1.402 118.961 120.300 0.105 0.000 2.725 32 Y HA 0.383 4.934 4.550 0.001 0.000 0.333 32 Y C -0.943 174.961 175.900 0.007 0.000 1.242 32 Y CA -1.626 56.491 58.100 0.029 0.000 1.059 32 Y CB 0.631 39.058 38.460 -0.055 0.000 1.306 32 Y HN 0.082 nan 8.280 nan 0.000 0.454 33 H N 0.031 119.221 119.070 0.200 0.000 2.797 33 H HA 0.755 5.312 4.556 0.001 0.000 0.372 33 H C -1.724 173.686 175.328 0.136 0.000 1.168 33 H CA -0.839 55.222 56.048 0.021 0.000 1.163 33 H CB 2.907 32.593 29.762 -0.126 0.000 1.778 33 H HN 0.946 nan 8.280 nan 0.000 0.551 34 E N 2.293 122.490 120.200 -0.005 0.000 2.291 34 E HA 0.312 4.663 4.350 0.001 0.000 0.276 34 E C -1.470 175.148 176.600 0.031 0.000 0.896 34 E CA -0.804 55.556 56.400 -0.066 0.000 0.774 34 E CB 2.946 32.664 29.700 0.030 0.000 1.227 34 E HN 0.434 nan 8.360 nan 0.000 0.413 35 V N 5.218 125.138 119.914 0.010 0.000 2.427 35 V HA 0.040 4.160 4.120 0.001 0.000 0.268 35 V C 1.171 177.280 176.094 0.024 0.000 1.046 35 V CA -0.029 62.283 62.300 0.019 0.000 0.970 35 V CB 0.997 32.811 31.823 -0.015 0.000 1.001 35 V HN 0.680 nan 8.190 nan 0.000 0.476 36 V N 4.759 124.693 119.914 0.032 0.000 2.331 36 V HA 0.055 4.176 4.120 0.001 0.000 0.242 36 V C 0.735 176.818 176.094 -0.020 0.000 1.034 36 V CA 1.606 63.921 62.300 0.024 0.000 1.027 36 V CB -0.325 31.529 31.823 0.050 0.000 0.667 36 V HN 1.030 nan 8.190 nan 0.000 0.457 37 K N -0.825 119.543 120.400 -0.053 0.000 2.615 37 K HA 0.402 4.723 4.320 0.001 0.000 0.291 37 K C -3.321 173.148 176.600 -0.218 0.000 1.017 37 K CA -1.875 54.332 56.287 -0.133 0.000 0.882 37 K CB 1.329 33.747 32.500 -0.136 0.000 1.522 37 K HN -0.184 nan 8.250 nan 0.000 0.412 38 P HA -0.052 nan 4.420 nan 0.000 0.261 38 P C 0.679 177.815 177.300 -0.274 0.000 1.165 38 P CA 1.974 64.787 63.100 -0.479 0.000 0.759 38 P CB 0.192 31.554 31.700 -0.563 0.000 0.772 39 G N 1.353 110.011 108.800 -0.237 0.000 2.199 39 G HA2 -0.203 3.758 3.960 0.001 0.000 0.254 39 G HA3 -0.203 3.758 3.960 0.001 0.000 0.254 39 G C -0.132 174.607 174.900 -0.270 0.000 0.982 39 G CA 0.027 44.943 45.100 -0.307 0.000 0.632 39 G HN 0.573 nan 8.290 nan 0.000 0.529 40 V N 1.769 121.578 119.914 -0.175 0.000 2.447 40 V HA 0.626 4.746 4.120 0.001 0.000 0.292 40 V C -0.035 176.039 176.094 -0.033 0.000 1.021 40 V CA -0.656 61.584 62.300 -0.100 0.000 0.850 40 V CB 1.606 33.378 31.823 -0.086 0.000 1.005 40 V HN 0.332 nan 8.190 nan 0.000 0.426 41 I N 4.236 124.796 120.570 -0.018 0.000 2.389 41 I HA 0.489 4.659 4.170 0.001 0.000 0.288 41 I C -0.084 176.050 176.117 0.027 0.000 0.999 41 I CA -0.674 60.620 61.300 -0.009 0.000 1.129 41 I CB 1.871 39.806 38.000 -0.109 0.000 1.288 41 I HN 0.511 nan 8.210 nan 0.000 0.444 42 K N 7.211 127.636 120.400 0.040 0.000 2.227 42 K HA 0.486 4.806 4.320 0.001 0.000 0.280 42 K C -0.724 175.776 176.600 -0.166 0.000 1.041 42 K CA -0.498 55.713 56.287 -0.126 0.000 0.905 42 K CB 0.869 33.357 32.500 -0.019 0.000 1.068 42 K HN 0.585 nan 8.250 nan 0.000 0.470 43 R N 3.159 123.491 120.500 -0.281 0.000 2.480 43 R HA 0.363 4.703 4.340 0.001 0.000 0.306 43 R C -1.268 174.955 176.300 -0.129 0.000 0.958 43 R CA -0.973 54.968 56.100 -0.264 0.000 0.861 43 R CB 2.004 31.981 30.300 -0.539 0.000 1.171 43 R HN 0.291 nan 8.270 nan 0.000 0.445 44 V N 2.576 122.398 119.914 -0.153 0.000 2.357 44 V HA 0.412 4.532 4.120 0.001 0.000 0.284 44 V C 0.367 176.460 176.094 -0.001 0.000 1.018 44 V CA -0.876 61.313 62.300 -0.186 0.000 0.841 44 V CB 1.384 32.859 31.823 -0.580 0.000 0.991 44 V HN 0.911 nan 8.190 nan 0.000 0.437 45 A N 3.048 125.887 122.820 0.031 0.000 2.351 45 A HA 0.391 4.711 4.320 0.001 0.000 0.257 45 A C 1.190 178.665 177.584 -0.182 0.000 1.087 45 A CA -0.178 51.731 52.037 -0.213 0.000 0.798 45 A CB 0.144 18.857 19.000 -0.477 0.000 1.033 45 A HN 0.958 nan 8.150 nan 0.000 0.488 46 E N 0.646 120.732 120.200 -0.191 0.000 2.197 46 E HA -0.272 4.078 4.350 0.001 0.000 0.205 46 E C 2.075 178.608 176.600 -0.112 0.000 1.029 46 E CA 2.308 58.630 56.400 -0.130 0.000 0.828 46 E CB -0.079 29.546 29.700 -0.125 0.000 0.737 46 E HN 0.865 nan 8.360 nan 0.000 0.464 47 S N -2.043 113.571 115.700 -0.143 0.000 2.522 47 S HA 0.098 4.568 4.470 0.001 0.000 0.227 47 S C 1.598 176.152 174.600 -0.077 0.000 0.986 47 S CA 0.664 58.801 58.200 -0.106 0.000 0.929 47 S CB 0.715 63.839 63.200 -0.126 0.000 0.769 47 S HN 0.452 nan 8.310 nan 0.000 0.529 48 G N 0.554 109.304 108.800 -0.082 0.000 2.253 48 G HA2 -0.165 3.795 3.960 0.001 0.000 0.209 48 G HA3 -0.165 3.795 3.960 0.001 0.000 0.209 48 G C -0.383 174.487 174.900 -0.050 0.000 0.997 48 G CA -0.108 44.961 45.100 -0.052 0.000 0.640 48 G HN 0.498 nan 8.290 nan 0.000 0.496 49 D N 0.697 121.057 120.400 -0.066 0.000 2.472 49 D HA 0.414 5.054 4.640 0.001 0.000 0.237 49 D C 0.267 176.550 176.300 -0.029 0.000 1.141 49 D CA 0.688 54.663 54.000 -0.041 0.000 0.875 49 D CB 1.776 42.542 40.800 -0.057 0.000 1.192 49 D HN 0.224 nan 8.370 nan 0.000 0.450 50 V N 3.991 123.886 119.914 -0.031 0.000 2.531 50 V HA 0.445 4.565 4.120 0.001 0.000 0.301 50 V C 0.125 176.130 176.094 -0.148 0.000 1.034 50 V CA -0.755 61.477 62.300 -0.115 0.000 0.865 50 V CB 2.049 33.776 31.823 -0.161 0.000 0.995 50 V HN 0.390 nan 8.190 nan 0.000 0.424 51 I N 3.985 124.434 120.570 -0.203 0.000 2.608 51 I HA 0.550 4.720 4.170 0.001 0.000 0.295 51 I C -1.475 174.450 176.117 -0.319 0.000 1.049 51 I CA -0.694 60.505 61.300 -0.170 0.000 1.063 51 I CB 2.264 40.257 38.000 -0.012 0.000 1.248 51 I HN 0.575 nan 8.210 nan 0.000 0.424 52 Y N 5.975 126.304 120.300 0.048 0.000 2.369 52 Y HA 0.408 4.958 4.550 0.001 0.000 0.337 52 Y C -0.170 175.755 175.900 0.042 0.000 0.961 52 Y CA -0.784 57.332 58.100 0.026 0.000 1.186 52 Y CB 1.493 39.963 38.460 0.016 0.000 1.139 52 Y HN 0.115 nan 8.280 nan 0.000 0.494 53 V N 5.624 125.608 119.914 0.116 0.000 2.368 53 V HA 0.245 4.366 4.120 0.001 0.000 0.266 53 V C -0.186 175.885 176.094 -0.039 0.000 1.045 53 V CA -0.731 61.596 62.300 0.044 0.000 0.899 53 V CB 0.543 32.376 31.823 0.017 0.000 1.006 53 V HN 0.478 nan 8.190 nan 0.000 0.470 54 V N 6.024 125.904 119.914 -0.056 0.000 2.370 54 V HA 0.513 4.634 4.120 0.001 0.000 0.283 54 V C 0.207 176.142 176.094 -0.265 0.000 1.023 54 V CA -0.709 61.495 62.300 -0.160 0.000 0.857 54 V CB 1.531 33.294 31.823 -0.099 0.000 0.985 54 V HN 0.852 nan 8.190 nan 0.000 0.443 55 R N 4.104 124.326 120.500 -0.463 0.000 2.387 55 R HA 0.663 5.004 4.340 0.001 0.000 0.314 55 R C -1.826 174.133 176.300 -0.569 0.000 0.958 55 R CA -0.396 55.493 56.100 -0.350 0.000 0.846 55 R CB 1.109 31.274 30.300 -0.225 0.000 1.147 55 R HN 0.568 nan 8.270 nan 0.000 0.447 56 F N 1.130 121.164 119.950 0.139 0.000 2.563 56 F HA 0.489 5.017 4.527 0.001 0.000 0.316 56 F C 0.919 176.851 175.800 0.220 0.000 1.076 56 F CA -0.870 57.273 58.000 0.240 0.000 0.921 56 F CB 2.132 41.310 39.000 0.297 0.000 1.209 56 F HN 0.570 nan 8.300 nan 0.000 0.462 57 G N 0.252 109.289 108.800 0.395 0.000 2.448 57 G HA2 0.563 4.524 3.960 0.001 0.000 0.285 57 G HA3 0.563 4.524 3.960 0.001 0.000 0.285 57 G C -0.756 173.939 174.900 -0.341 0.000 1.176 57 G CA -0.369 44.734 45.100 0.005 0.000 0.852 57 G HN 0.757 nan 8.290 nan 0.000 0.530 58 T N -1.460 112.829 114.554 -0.441 0.000 2.883 58 T HA 0.633 4.983 4.350 0.001 0.000 0.301 58 T C -2.253 172.232 174.700 -0.359 0.000 1.158 58 T CA -1.441 60.173 62.100 -0.810 0.000 1.007 58 T CB 2.692 71.327 68.868 -0.387 0.000 1.186 58 T HN 0.250 nan 8.240 nan 0.000 0.499 59 P HA 0.133 nan 4.420 nan 0.000 0.253 59 P C 0.968 178.306 177.300 0.063 0.000 1.281 59 P CA -0.054 63.023 63.100 -0.037 0.000 0.792 59 P CB -0.061 31.654 31.700 0.026 0.000 1.193 60 R N -1.729 118.795 120.500 0.040 0.000 2.403 60 R HA -0.240 4.100 4.340 0.001 0.000 0.152 60 R C 0.302 176.619 176.300 0.028 0.000 0.891 60 R CA 1.523 57.643 56.100 0.035 0.000 1.875 60 R CB -1.865 28.408 30.300 -0.045 0.000 0.955 60 R HN 0.264 nan 8.270 nan 0.000 0.659 61 L N 2.573 123.830 121.223 0.057 0.000 2.385 61 L HA 0.387 4.728 4.340 0.001 0.000 0.281 61 L C -0.690 176.246 176.870 0.110 0.000 1.106 61 L CA 0.486 55.364 54.840 0.063 0.000 0.856 61 L CB 0.769 42.874 42.059 0.077 0.000 1.186 61 L HN 0.187 nan 8.230 nan 0.000 0.453 62 L N 4.340 125.627 121.223 0.106 0.000 2.365 62 L HA 0.409 4.750 4.340 0.001 0.000 0.273 62 L C 0.308 177.253 176.870 0.125 0.000 1.000 62 L CA -0.658 54.285 54.840 0.171 0.000 0.819 62 L CB 2.023 44.200 42.059 0.196 0.000 1.284 62 L HN 0.592 nan 8.230 nan 0.000 0.418 63 S N 1.845 117.638 115.700 0.155 0.000 2.560 63 S HA 0.118 4.589 4.470 0.001 0.000 0.284 63 S C 1.447 176.087 174.600 0.067 0.000 1.327 63 S CA -0.491 57.794 58.200 0.142 0.000 1.055 63 S CB 0.458 63.794 63.200 0.227 0.000 0.868 63 S HN 0.548 nan 8.310 nan 0.000 0.506 64 I N 2.240 122.769 120.570 -0.068 0.000 2.567 64 I HA -0.120 4.051 4.170 0.001 0.000 0.257 64 I C 1.151 177.089 176.117 -0.299 0.000 1.184 64 I CA 1.422 62.586 61.300 -0.228 0.000 1.451 64 I CB -0.611 37.163 38.000 -0.377 0.000 1.089 64 I HN 0.680 nan 8.210 nan 0.000 0.441 65 Y N 1.853 122.183 120.300 0.050 0.000 2.457 65 Y HA -0.059 4.491 4.550 0.001 0.000 0.292 65 Y C 2.781 178.705 175.900 0.040 0.000 1.125 65 Y CA 1.372 59.496 58.100 0.039 0.000 1.254 65 Y CB -0.610 37.868 38.460 0.029 0.000 1.012 65 Y HN 0.129 nan 8.280 nan 0.000 0.555 66 T N -0.690 113.965 114.554 0.169 0.000 2.809 66 T HA -0.117 4.233 4.350 0.001 0.000 0.260 66 T C 2.131 176.902 174.700 0.119 0.000 1.039 66 T CA 1.340 63.510 62.100 0.117 0.000 1.141 66 T CB -0.592 68.367 68.868 0.152 0.000 0.869 66 T HN 0.071 nan 8.240 nan 0.000 0.437 67 V N 1.869 121.870 119.914 0.145 0.000 2.332 67 V HA -0.230 3.890 4.120 0.001 0.000 0.248 67 V C 2.578 178.747 176.094 0.126 0.000 1.055 67 V CA 1.692 64.102 62.300 0.182 0.000 1.038 67 V CB -0.670 31.241 31.823 0.147 0.000 0.651 67 V HN 0.388 nan 8.190 nan 0.000 0.450 68 R N -0.211 120.330 120.500 0.069 0.000 2.105 68 R HA -0.188 4.153 4.340 0.001 0.000 0.239 68 R C 2.312 178.656 176.300 0.074 0.000 1.135 68 R CA 1.736 57.874 56.100 0.063 0.000 0.967 68 R CB -0.283 30.046 30.300 0.049 0.000 0.861 68 R HN 0.622 nan 8.270 nan 0.000 0.442 69 E N 0.378 120.619 120.200 0.069 0.000 2.158 69 E HA -0.088 4.263 4.350 0.001 0.000 0.191 69 E C 1.963 178.594 176.600 0.053 0.000 0.982 69 E CA 0.572 56.997 56.400 0.041 0.000 0.823 69 E CB 0.088 29.789 29.700 0.001 0.000 0.766 69 E HN 0.310 nan 8.360 nan 0.000 0.468 70 L N 0.209 121.482 121.223 0.083 0.000 2.141 70 L HA -0.187 4.154 4.340 0.001 0.000 0.209 70 L C 2.457 179.437 176.870 0.184 0.000 1.094 70 L CA 0.502 55.436 54.840 0.156 0.000 0.763 70 L CB -0.238 41.922 42.059 0.168 0.000 0.908 70 L HN 0.301 nan 8.230 nan 0.000 0.437 71 C N -0.137 119.240 119.300 0.128 0.000 2.453 71 C HA -0.155 4.306 4.460 0.001 0.000 0.277 71 C C 2.432 177.480 174.990 0.096 0.000 1.262 71 C CA 0.571 59.651 59.018 0.103 0.000 1.718 71 C CB -0.674 27.112 27.740 0.077 0.000 2.031 71 C HN 0.551 nan 8.230 nan 0.000 0.480 72 D N 0.875 121.322 120.400 0.079 0.000 2.123 72 D HA -0.091 4.549 4.640 0.001 0.000 0.196 72 D C 1.880 178.228 176.300 0.080 0.000 0.992 72 D CA 1.227 55.262 54.000 0.058 0.000 0.833 72 D CB -0.394 40.430 40.800 0.040 0.000 0.954 72 D HN 0.479 nan 8.370 nan 0.000 0.455 73 I N 1.184 121.828 120.570 0.123 0.000 2.179 73 I HA -0.229 3.942 4.170 0.001 0.000 0.242 73 I C 2.498 178.796 176.117 0.303 0.000 1.088 73 I CA 1.087 62.493 61.300 0.177 0.000 1.357 73 I CB -0.231 37.808 38.000 0.065 0.000 1.051 73 I HN -0.087 nan 8.210 nan 0.000 0.409 74 A N 0.208 123.275 122.820 0.411 0.000 1.969 74 A HA -0.212 4.109 4.320 0.001 0.000 0.218 74 A C 1.887 179.616 177.584 0.242 0.000 1.169 74 A CA 1.841 54.142 52.037 0.440 0.000 0.635 74 A CB -0.507 18.664 19.000 0.285 0.000 0.810 74 A HN 0.332 nan 8.150 nan 0.000 0.445 75 D N -0.603 119.876 120.400 0.131 0.000 2.178 75 D HA -0.101 4.539 4.640 0.001 0.000 0.202 75 D C 1.877 178.190 176.300 0.022 0.000 0.974 75 D CA 1.303 55.336 54.000 0.055 0.000 0.841 75 D CB -0.098 40.713 40.800 0.017 0.000 0.953 75 D HN 0.588 nan 8.370 nan 0.000 0.478 76 K N -1.006 119.377 120.400 -0.028 0.000 2.186 76 K HA -0.059 4.262 4.320 0.001 0.000 0.202 76 K C 1.071 177.452 176.600 -0.364 0.000 1.052 76 K CA 0.814 56.943 56.287 -0.263 0.000 0.965 76 K CB 0.203 32.450 32.500 -0.421 0.000 0.746 76 K HN 0.179 nan 8.250 nan 0.000 0.457 77 Y N -1.179 119.174 120.300 0.088 0.000 2.423 77 Y HA 0.132 4.682 4.550 0.001 0.000 0.257 77 Y C 0.883 176.897 175.900 0.191 0.000 1.087 77 Y CA -0.143 58.015 58.100 0.097 0.000 1.258 77 Y CB 1.395 39.861 38.460 0.009 0.000 1.237 77 Y HN 0.043 nan 8.280 nan 0.000 0.517 78 S N -1.643 114.300 115.700 0.404 0.000 3.021 78 S HA 0.153 4.623 4.470 0.001 0.000 0.252 78 S C -0.475 174.458 174.600 0.555 0.000 0.996 78 S CA -0.418 58.072 58.200 0.484 0.000 1.084 78 S CB -0.200 63.320 63.200 0.533 0.000 1.021 78 S HN 0.291 nan 8.310 nan 0.000 0.566 79 D N 1.613 122.248 120.400 0.391 0.000 2.811 79 D HA -0.185 4.456 4.640 0.001 0.000 0.231 79 D C 1.042 177.435 176.300 0.155 0.000 1.157 79 D CA 1.511 55.693 54.000 0.303 0.000 0.716 79 D CB -1.667 39.366 40.800 0.388 0.000 1.077 79 D HN 1.251 nan 8.370 nan 0.000 0.428 80 G N -0.922 107.923 108.800 0.075 0.000 2.132 80 G HA2 -0.316 3.645 3.960 0.001 0.000 0.234 80 G HA3 -0.316 3.645 3.960 0.001 0.000 0.234 80 G C -0.169 174.469 174.900 -0.437 0.000 0.989 80 G CA 0.319 45.293 45.100 -0.210 0.000 0.676 80 G HN 0.460 nan 8.290 nan 0.000 0.522 81 Y N -0.539 119.930 120.300 0.282 0.000 2.462 81 Y HA 0.767 5.318 4.550 0.001 0.000 0.346 81 Y C 0.531 176.604 175.900 0.288 0.000 0.976 81 Y CA -0.823 57.482 58.100 0.342 0.000 1.044 81 Y CB 1.971 40.708 38.460 0.463 0.000 1.230 81 Y HN 0.538 nan 8.280 nan 0.000 0.455 82 L N 0.681 122.114 121.223 0.351 0.000 2.775 82 L HA 0.853 5.193 4.340 0.001 0.000 0.263 82 L C -1.393 175.520 176.870 0.072 0.000 1.017 82 L CA -1.361 53.400 54.840 -0.131 0.000 0.891 82 L CB 2.777 44.463 42.059 -0.622 0.000 1.482 82 L HN 0.749 nan 8.230 nan 0.000 0.410 83 R N -0.511 119.884 120.500 -0.175 0.000 2.817 83 R HA 0.606 4.947 4.340 0.001 0.000 0.268 83 R C -1.943 174.266 176.300 -0.152 0.000 1.027 83 R CA -0.851 55.289 56.100 0.066 0.000 0.928 83 R CB 1.721 32.184 30.300 0.271 0.000 1.228 83 R HN 0.716 nan 8.270 nan 0.000 0.469 84 W N 1.183 122.497 121.300 0.024 0.000 2.576 84 W HA 0.337 4.997 4.660 0.001 0.000 0.360 84 W C 0.116 176.654 176.519 0.032 0.000 1.109 84 W CA -0.401 56.957 57.345 0.022 0.000 1.237 84 W CB 2.359 31.834 29.460 0.026 0.000 1.369 84 W HN 0.780 nan 8.180 nan 0.000 0.609 85 T N -2.020 112.659 114.554 0.209 0.000 2.910 85 T HA 0.172 4.523 4.350 0.001 0.000 0.279 85 T C 1.021 175.812 174.700 0.152 0.000 0.989 85 T CA -0.354 61.828 62.100 0.138 0.000 0.968 85 T CB 1.272 70.208 68.868 0.112 0.000 1.135 85 T HN 0.323 nan 8.240 nan 0.000 0.562 86 S N -0.767 115.000 115.700 0.111 0.000 2.660 86 S HA 0.077 4.547 4.470 0.001 0.000 0.228 86 S C 1.217 175.868 174.600 0.084 0.000 0.966 86 S CA -0.243 58.008 58.200 0.085 0.000 0.940 86 S CB -0.514 62.722 63.200 0.061 0.000 0.773 86 S HN 0.716 nan 8.310 nan 0.000 0.535 87 R N 1.013 121.583 120.500 0.117 0.000 2.509 87 R HA 0.275 4.616 4.340 0.001 0.000 0.300 87 R C -0.292 176.086 176.300 0.130 0.000 0.985 87 R CA -0.148 56.019 56.100 0.110 0.000 1.092 87 R CB 0.060 30.441 30.300 0.134 0.000 1.237 87 R HN 0.277 nan 8.270 nan 0.000 0.546 88 N N 0.853 119.652 118.700 0.165 0.000 2.782 88 N HA -0.165 4.576 4.740 0.001 0.000 0.251 88 N C -0.846 174.815 175.510 0.251 0.000 1.101 88 N CA 0.726 53.916 53.050 0.233 0.000 0.764 88 N CB -1.434 37.119 38.487 0.110 0.000 1.122 88 N HN 0.317 nan 8.380 nan 0.000 0.561 89 N N 0.663 119.487 118.700 0.207 0.000 2.381 89 N HA 0.201 4.941 4.740 0.001 0.000 0.241 89 N C 0.224 175.748 175.510 0.023 0.000 1.279 89 N CA 0.038 53.185 53.050 0.161 0.000 0.896 89 N CB 1.382 39.980 38.487 0.185 0.000 1.118 89 N HN 0.102 nan 8.380 nan 0.000 0.438 90 V N 0.331 120.202 119.914 -0.071 0.000 2.715 90 V HA 0.352 4.473 4.120 0.001 0.000 0.310 90 V C -0.566 175.410 176.094 -0.197 0.000 1.054 90 V CA -0.587 61.444 62.300 -0.448 0.000 0.928 90 V CB 1.640 33.051 31.823 -0.687 0.000 1.007 90 V HN 0.594 nan 8.190 nan 0.000 0.437 91 E N 4.486 124.420 120.200 -0.444 0.000 2.248 91 E HA 0.521 4.871 4.350 0.001 0.000 0.267 91 E C -1.881 174.281 176.600 -0.729 0.000 0.877 91 E CA -0.354 55.823 56.400 -0.372 0.000 0.759 91 E CB 2.401 31.904 29.700 -0.328 0.000 1.182 91 E HN 0.577 nan 8.360 nan 0.000 0.418 92 F N 1.542 121.201 119.950 -0.485 0.000 2.546 92 F HA 0.504 5.031 4.527 0.001 0.000 0.320 92 F C -0.566 174.903 175.800 -0.551 0.000 1.076 92 F CA -0.880 56.822 58.000 -0.497 0.000 0.928 92 F CB 1.090 40.036 39.000 -0.089 0.000 1.189 92 F HN 0.313 nan 8.300 nan 0.000 0.465 93 F N 1.847 121.951 119.950 0.257 0.000 2.427 93 F HA 0.680 5.207 4.527 0.001 0.000 0.348 93 F C -0.641 175.225 175.800 0.111 0.000 1.125 93 F CA -1.213 56.847 58.000 0.101 0.000 0.989 93 F CB 1.179 40.145 39.000 -0.056 0.000 1.165 93 F HN -0.011 nan 8.300 nan 0.000 0.442 94 V N 2.060 122.137 119.914 0.273 0.000 2.487 94 V HA 0.282 4.402 4.120 0.001 0.000 0.298 94 V C 0.623 176.881 176.094 0.274 0.000 1.028 94 V CA -0.490 61.966 62.300 0.261 0.000 0.860 94 V CB 1.706 33.664 31.823 0.224 0.000 0.991 94 V HN 0.938 nan 8.190 nan 0.000 0.427 95 T N -0.824 113.866 114.554 0.226 0.000 3.044 95 T HA 0.030 4.380 4.350 0.001 0.000 0.255 95 T C 0.606 175.462 174.700 0.259 0.000 1.073 95 T CA 0.405 62.631 62.100 0.211 0.000 1.125 95 T CB 0.083 69.052 68.868 0.168 0.000 0.908 95 T HN 0.508 nan 8.240 nan 0.000 0.480 96 D N 2.386 122.918 120.400 0.219 0.000 2.411 96 D HA 0.161 4.801 4.640 0.001 0.000 0.225 96 D C 1.210 177.567 176.300 0.095 0.000 1.156 96 D CA -0.367 53.729 54.000 0.161 0.000 0.874 96 D CB 1.365 42.241 40.800 0.128 0.000 1.034 96 D HN 0.495 nan 8.370 nan 0.000 0.502 97 E N 1.928 122.163 120.200 0.058 0.000 2.209 97 E HA -0.242 4.108 4.350 0.001 0.000 0.196 97 E C 1.406 177.905 176.600 -0.169 0.000 0.993 97 E CA 1.741 57.989 56.400 -0.252 0.000 0.819 97 E CB -0.360 29.133 29.700 -0.345 0.000 0.745 97 E HN 0.273 nan 8.360 nan 0.000 0.477 98 S N -0.424 115.246 115.700 -0.051 0.000 2.500 98 S HA -0.073 4.398 4.470 0.001 0.000 0.239 98 S C 1.380 175.973 174.600 -0.011 0.000 0.989 98 S CA 0.668 58.851 58.200 -0.029 0.000 0.951 98 S CB -0.113 63.091 63.200 0.006 0.000 0.759 98 S HN 0.174 nan 8.310 nan 0.000 0.523 99 K N 0.471 120.877 120.400 0.010 0.000 2.358 99 K HA 0.428 4.749 4.320 0.001 0.000 0.200 99 K C 1.515 178.099 176.600 -0.027 0.000 1.030 99 K CA -0.069 56.261 56.287 0.071 0.000 1.097 99 K CB -0.282 32.345 32.500 0.211 0.000 0.862 99 K HN 0.420 nan 8.250 nan 0.000 0.534 100 I N 1.675 122.188 120.570 -0.095 0.000 2.163 100 I HA -0.317 3.854 4.170 0.001 0.000 0.243 100 I C 1.410 177.431 176.117 -0.159 0.000 1.085 100 I CA 1.532 62.741 61.300 -0.151 0.000 1.347 100 I CB -0.099 37.765 38.000 -0.227 0.000 1.044 100 I HN 0.073 nan 8.210 nan 0.000 0.408 101 D N 0.491 120.813 120.400 -0.129 0.000 2.149 101 D HA -0.147 4.493 4.640 0.001 0.000 0.201 101 D C 1.769 177.998 176.300 -0.119 0.000 0.972 101 D CA 0.979 54.915 54.000 -0.106 0.000 0.835 101 D CB -0.403 40.351 40.800 -0.078 0.000 0.966 101 D HN 0.267 nan 8.370 nan 0.000 0.476 102 D N 0.487 120.820 120.400 -0.113 0.000 2.116 102 D HA -0.150 4.490 4.640 0.001 0.000 0.193 102 D C 2.177 178.224 176.300 -0.423 0.000 0.998 102 D CA 0.477 54.408 54.000 -0.114 0.000 0.836 102 D CB -0.415 40.439 40.800 0.089 0.000 0.951 102 D HN 0.164 nan 8.370 nan 0.000 0.449 103 L N 0.803 121.567 121.223 -0.764 0.000 1.970 103 L HA -0.162 4.179 4.340 0.001 0.000 0.212 103 L C 2.241 178.808 176.870 -0.506 0.000 1.071 103 L CA 1.578 55.766 54.840 -1.086 0.000 0.751 103 L CB -0.752 40.782 42.059 -0.875 0.000 0.889 103 L HN 0.021 nan 8.230 nan 0.000 0.432 104 I N 0.256 120.716 120.570 -0.182 0.000 2.151 104 I HA -0.362 3.808 4.170 0.001 0.000 0.243 104 I C 2.282 178.381 176.117 -0.030 0.000 1.080 104 I CA 1.763 63.114 61.300 0.084 0.000 1.339 104 I CB -0.623 37.420 38.000 0.072 0.000 1.039 104 I HN 0.475 nan 8.210 nan 0.000 0.409 105 N N 0.256 118.901 118.700 -0.091 0.000 2.244 105 N HA -0.215 4.526 4.740 0.001 0.000 0.183 105 N C 1.815 177.259 175.510 -0.110 0.000 1.016 105 N CA 1.247 54.253 53.050 -0.074 0.000 0.866 105 N CB -0.128 38.327 38.487 -0.053 0.000 0.980 105 N HN 0.471 nan 8.380 nan 0.000 0.430 106 E N 0.725 120.818 120.200 -0.179 0.000 2.072 106 E HA -0.078 4.272 4.350 0.001 0.000 0.191 106 E C 1.940 178.399 176.600 -0.235 0.000 0.985 106 E CA 0.609 56.914 56.400 -0.158 0.000 0.801 106 E CB 0.244 29.893 29.700 -0.085 0.000 0.750 106 E HN -0.005 nan 8.360 nan 0.000 0.452 107 V N 0.728 120.400 119.914 -0.404 0.000 2.343 107 V HA -0.265 3.855 4.120 0.001 0.000 0.247 107 V C 2.342 178.253 176.094 -0.306 0.000 1.051 107 V CA 1.914 63.907 62.300 -0.511 0.000 1.036 107 V CB -0.578 30.602 31.823 -1.071 0.000 0.654 107 V HN 0.249 nan 8.190 nan 0.000 0.451 108 Q N 0.006 119.699 119.800 -0.177 0.000 2.061 108 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 108 Q C 2.339 178.312 176.000 -0.046 0.000 0.984 108 Q CA 2.307 58.093 55.803 -0.027 0.000 0.846 108 Q CB -0.322 28.440 28.738 0.039 0.000 0.902 108 Q HN 0.735 nan 8.270 nan 0.000 0.421 109 E N -0.380 119.778 120.200 -0.069 0.000 2.072 109 E HA -0.183 4.167 4.350 0.001 0.000 0.191 109 E C 1.864 178.418 176.600 -0.078 0.000 0.985 109 E CA 0.894 57.259 56.400 -0.058 0.000 0.801 109 E CB 0.122 29.794 29.700 -0.046 0.000 0.750 109 E HN 0.211 nan 8.360 nan 0.000 0.452 110 R N -0.462 119.966 120.500 -0.120 0.000 2.112 110 R HA -0.018 4.323 4.340 0.001 0.000 0.216 110 R C 2.282 178.479 176.300 -0.171 0.000 1.080 110 R CA 1.160 57.188 56.100 -0.120 0.000 0.996 110 R CB 0.508 30.739 30.300 -0.114 0.000 0.902 110 R HN 0.221 nan 8.270 nan 0.000 0.449 111 V N -4.910 114.837 119.914 -0.278 0.000 3.612 111 V HA 0.470 4.590 4.120 0.001 0.000 0.268 111 V C 0.890 176.774 176.094 -0.350 0.000 1.365 111 V CA 0.457 62.491 62.300 -0.443 0.000 1.044 111 V CB 0.795 32.080 31.823 -0.897 0.000 0.820 111 V HN 0.338 nan 8.190 nan 0.000 0.444 112 G N 0.706 109.417 108.800 -0.148 0.000 2.171 112 G HA2 -0.206 3.754 3.960 0.001 0.000 0.238 112 G HA3 -0.206 3.754 3.960 0.001 0.000 0.238 112 G C -0.478 174.628 174.900 0.344 0.000 1.039 112 G CA 0.166 45.315 45.100 0.082 0.000 0.759 112 G HN 0.417 nan 8.290 nan 0.000 0.501 113 F N 1.133 121.112 119.950 0.048 0.000 2.399 113 F HA 0.605 5.132 4.527 0.001 0.000 0.334 113 F C -1.523 174.420 175.800 0.238 0.000 1.097 113 F CA -3.426 54.651 58.000 0.128 0.000 1.076 113 F CB 1.696 40.760 39.000 0.107 0.000 1.162 113 F HN -0.039 nan 8.300 nan 0.000 0.495 114 P HA 0.194 nan 4.420 nan 0.000 0.293 114 P C -0.890 176.771 177.300 0.603 0.000 1.291 114 P CA -0.545 62.870 63.100 0.525 0.000 0.867 114 P CB 2.060 34.023 31.700 0.438 0.000 1.074 115 C N 2.743 122.281 119.300 0.396 0.000 2.576 115 C HA 0.749 5.210 4.460 0.001 0.000 0.401 115 C C 0.914 175.833 174.990 -0.118 0.000 1.314 115 C CA 1.525 60.502 59.018 -0.068 0.000 1.855 115 C CB -1.772 25.886 27.740 -0.136 0.000 2.537 115 C HN 0.873 nan 8.230 nan 0.000 0.578 116 G N 2.603 111.220 108.800 -0.305 0.000 2.399 116 G HA2 0.516 4.476 3.960 0.001 0.000 0.256 116 G HA3 0.516 4.476 3.960 0.001 0.000 0.256 116 G C 0.285 174.679 174.900 -0.844 0.000 1.236 116 G CA 0.387 45.126 45.100 -0.602 0.000 0.914 116 G HN 2.016 nan 8.290 nan 0.000 0.482 117 G N -1.422 106.663 108.800 -1.192 0.000 2.132 117 G HA2 0.193 4.154 3.960 0.001 0.000 0.234 117 G HA3 0.193 4.154 3.960 0.001 0.000 0.234 117 G C 0.552 175.413 174.900 -0.064 0.000 0.989 117 G CA 1.436 46.112 45.100 -0.706 0.000 0.676 117 G HN 2.236 nan 8.290 nan 0.000 0.522 118 T N -2.342 112.184 114.554 -0.047 0.000 2.938 118 T HA 0.824 5.175 4.350 0.001 0.000 0.285 118 T C -0.156 174.595 174.700 0.084 0.000 1.028 118 T CA -0.203 61.846 62.100 -0.086 0.000 1.005 118 T CB 2.235 71.015 68.868 -0.146 0.000 1.157 118 T HN 1.565 nan 8.240 nan 0.000 0.550 119 W N -0.737 120.372 121.300 -0.319 0.000 3.025 119 W HA 0.725 5.385 4.660 0.001 0.000 0.343 119 W C -2.205 173.951 176.519 -0.606 0.000 1.246 119 W CA -0.885 56.089 57.345 -0.618 0.000 1.178 119 W CB 0.910 30.248 29.460 -0.202 0.000 1.463 119 W HN 0.695 nan 8.180 nan 0.000 0.578 120 D N 0.160 120.188 120.400 -0.620 0.000 2.386 120 D HA 0.443 5.083 4.640 0.001 0.000 0.247 120 D C 0.475 176.543 176.300 -0.387 0.000 1.336 120 D CA -0.114 53.645 54.000 -0.401 0.000 0.976 120 D CB 1.800 42.429 40.800 -0.285 0.000 1.257 120 D HN 0.689 nan 8.370 nan 0.000 0.570 121 A N 2.721 125.453 122.820 -0.146 0.000 2.066 121 A HA -0.002 4.318 4.320 0.001 0.000 0.218 121 A C 1.912 179.588 177.584 0.153 0.000 1.157 121 A CA 1.149 53.245 52.037 0.098 0.000 0.670 121 A CB -0.193 18.942 19.000 0.224 0.000 0.804 121 A HN 0.460 nan 8.150 nan 0.000 0.453 122 V N 0.385 120.315 119.914 0.027 0.000 2.223 122 V HA -0.272 3.849 4.120 0.001 0.000 0.244 122 V C 2.429 178.541 176.094 0.030 0.000 1.045 122 V CA 2.317 64.626 62.300 0.014 0.000 1.000 122 V CB -0.688 31.104 31.823 -0.050 0.000 0.635 122 V HN 0.505 nan 8.190 nan 0.000 0.445 123 K N -0.103 120.285 120.400 -0.021 0.000 2.148 123 K HA 0.043 4.363 4.320 0.001 0.000 0.204 123 K C 1.352 177.934 176.600 -0.030 0.000 1.050 123 K CA 1.016 57.289 56.287 -0.023 0.000 0.942 123 K CB -0.238 32.239 32.500 -0.038 0.000 0.724 123 K HN 0.683 nan 8.250 nan 0.000 0.446 124 G N 2.093 110.847 108.800 -0.077 0.000 2.207 124 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 124 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 124 G C -0.734 174.107 174.900 -0.100 0.000 1.053 124 G CA -0.262 44.764 45.100 -0.123 0.000 0.764 124 G HN 0.320 nan 8.290 nan 0.000 0.495 125 E N -0.755 119.273 120.200 -0.287 0.000 2.256 125 E HA 0.613 4.963 4.350 0.001 0.000 0.268 125 E C -1.308 175.114 176.600 -0.296 0.000 0.877 125 E CA -0.816 55.527 56.400 -0.095 0.000 0.757 125 E CB 1.747 31.443 29.700 -0.007 0.000 1.183 125 E HN 0.256 nan 8.360 nan 0.000 0.418 126 Y N 0.141 120.449 120.300 0.013 0.000 2.406 126 Y HA 0.500 5.050 4.550 0.001 0.000 0.340 126 Y C 0.668 176.644 175.900 0.127 0.000 0.975 126 Y CA -0.829 57.296 58.100 0.043 0.000 1.056 126 Y CB 2.208 40.708 38.460 0.068 0.000 1.210 126 Y HN 0.620 nan 8.280 nan 0.000 0.448 127 G N 1.560 110.531 108.800 0.285 0.000 2.547 127 G HA2 0.451 4.411 3.960 0.001 0.000 0.291 127 G HA3 0.451 4.411 3.960 0.001 0.000 0.291 127 G C -1.531 173.515 174.900 0.242 0.000 1.211 127 G CA -0.585 44.690 45.100 0.293 0.000 0.950 127 G HN 0.535 nan 8.290 nan 0.000 0.504 128 L N 0.617 121.977 121.223 0.228 0.000 2.272 128 L HA 0.579 4.920 4.340 0.001 0.000 0.289 128 L C 0.684 177.723 176.870 0.282 0.000 1.032 128 L CA -0.212 54.749 54.840 0.202 0.000 0.810 128 L CB 1.359 43.551 42.059 0.221 0.000 1.205 128 L HN 0.519 nan 8.230 nan 0.000 0.422 129 S N 3.326 119.166 115.700 0.233 0.000 2.552 129 S HA 0.365 4.836 4.470 0.001 0.000 0.271 129 S C 0.285 175.115 174.600 0.383 0.000 1.168 129 S CA -0.623 57.804 58.200 0.379 0.000 1.026 129 S CB 0.511 63.888 63.200 0.295 0.000 1.120 129 S HN 0.817 nan 8.310 nan 0.000 0.514 130 N N 0.649 119.555 118.700 0.343 0.000 2.415 130 N HA 0.161 4.902 4.740 0.001 0.000 0.248 130 N C -0.784 174.781 175.510 0.091 0.000 1.271 130 N CA 0.352 53.490 53.050 0.146 0.000 0.913 130 N CB -0.042 38.522 38.487 0.129 0.000 1.129 130 N HN 0.473 nan 8.380 nan 0.000 0.444 131 I N 2.047 122.650 120.570 0.056 0.000 2.315 131 I HA 0.104 4.275 4.170 0.001 0.000 0.291 131 I C 0.252 176.456 176.117 0.146 0.000 1.006 131 I CA -1.048 60.280 61.300 0.046 0.000 1.265 131 I CB 1.210 39.190 38.000 -0.034 0.000 1.387 131 I HN 0.219 nan 8.210 nan 0.000 0.475 132 V N 5.324 125.291 119.914 0.088 0.000 2.572 132 V HA 0.419 4.539 4.120 0.001 0.000 0.291 132 V C -0.063 176.104 176.094 0.122 0.000 1.039 132 V CA 0.242 62.586 62.300 0.073 0.000 1.055 132 V CB 0.412 32.241 31.823 0.009 0.000 0.969 132 V HN 0.936 nan 8.190 nan 0.000 0.482 133 H N 1.986 121.029 119.070 -0.045 0.000 2.902 133 H HA 0.658 5.214 4.556 0.001 0.000 0.297 133 H C -0.521 174.781 175.328 -0.044 0.000 1.406 133 H CA -0.126 55.886 56.048 -0.060 0.000 1.134 133 H CB 1.182 30.891 29.762 -0.088 0.000 1.833 133 H HN 0.726 nan 8.280 nan 0.000 0.527 134 T N -1.898 112.683 114.554 0.044 0.000 2.688 134 T HA 0.209 4.559 4.350 0.001 0.000 0.249 134 T C 0.869 175.596 174.700 0.046 0.000 0.944 134 T CA -0.673 61.425 62.100 -0.004 0.000 1.058 134 T CB 1.123 70.002 68.868 0.018 0.000 1.673 134 T HN 0.490 nan 8.240 nan 0.000 0.565 135 Q N 0.103 119.943 119.800 0.067 0.000 2.250 135 Q HA 0.244 4.585 4.340 0.001 0.000 0.200 135 Q C 1.595 177.663 176.000 0.114 0.000 0.941 135 Q CA 1.154 57.025 55.803 0.113 0.000 0.872 135 Q CB -0.746 28.097 28.738 0.175 0.000 0.965 135 Q HN 1.037 nan 8.270 nan 0.000 0.480 136 G N 0.908 109.747 108.800 0.064 0.000 2.582 136 G HA2 -0.300 3.660 3.960 0.001 0.000 0.288 136 G HA3 -0.300 3.660 3.960 0.001 0.000 0.288 136 G C 0.367 175.388 174.900 0.201 0.000 1.247 136 G CA 0.299 45.394 45.100 -0.009 0.000 0.972 136 G HN 0.381 nan 8.290 nan 0.000 0.557 137 W N 0.486 121.863 121.300 0.129 0.000 2.699 137 W HA 0.200 4.860 4.660 0.001 0.000 0.249 137 W C 2.630 179.224 176.519 0.125 0.000 1.280 137 W CA 0.653 58.074 57.345 0.127 0.000 1.345 137 W CB -1.080 28.461 29.460 0.135 0.000 1.128 137 W HN 0.404 nan 8.180 nan 0.000 0.642 138 I N -0.680 120.091 120.570 0.335 0.000 2.286 138 I HA -0.292 3.879 4.170 0.001 0.000 0.248 138 I C 1.998 178.303 176.117 0.313 0.000 1.115 138 I CA 1.880 63.342 61.300 0.270 0.000 1.392 138 I CB -0.378 37.745 38.000 0.205 0.000 1.065 138 I HN 0.014 nan 8.210 nan 0.000 0.418 139 H N -2.074 117.093 119.070 0.163 0.000 3.838 139 H HA 0.264 4.821 4.556 0.001 0.000 0.255 139 H C 0.159 175.591 175.328 0.174 0.000 1.074 139 H CA -0.674 55.458 56.048 0.140 0.000 1.143 139 H CB 0.518 30.341 29.762 0.101 0.000 1.479 139 H HN 0.189 nan 8.280 nan 0.000 0.644 140 C N 2.469 121.893 119.300 0.206 0.000 2.466 140 C HA 0.195 4.655 4.460 0.001 0.000 0.379 140 C C 1.912 177.071 174.990 0.281 0.000 1.251 140 C CA -0.091 59.064 59.018 0.229 0.000 2.263 140 C CB 0.219 28.089 27.740 0.217 0.000 2.511 140 C HN 0.749 nan 8.230 nan 0.000 0.573 141 H N 1.824 120.978 119.070 0.141 0.000 2.563 141 H HA 0.058 4.615 4.556 0.001 0.000 0.264 141 H C 1.212 176.793 175.328 0.422 0.000 0.957 141 H CA 1.256 57.422 56.048 0.197 0.000 1.173 141 H CB -0.633 29.205 29.762 0.126 0.000 1.420 141 H HN 0.688 nan 8.280 nan 0.000 0.551 142 T N -1.281 113.330 114.554 0.094 0.000 3.174 142 T HA 0.277 4.627 4.350 0.001 0.000 0.269 142 T C -2.317 172.628 174.700 0.408 0.000 1.017 142 T CA -1.227 61.081 62.100 0.347 0.000 0.899 142 T CB 0.080 68.973 68.868 0.042 0.000 1.077 142 T HN 0.197 nan 8.240 nan 0.000 0.552 143 P HA 0.408 nan 4.420 nan 0.000 0.276 143 P C 0.732 178.272 177.300 0.400 0.000 1.230 143 P CA -0.157 63.130 63.100 0.312 0.000 0.776 143 P CB 1.584 33.439 31.700 0.258 0.000 0.888 144 A N 4.633 127.508 122.820 0.092 0.000 1.935 144 A HA 0.123 4.443 4.320 0.001 0.000 0.214 144 A C 1.352 179.003 177.584 0.112 0.000 1.178 144 A CA 0.893 52.933 52.037 0.006 0.000 0.640 144 A CB -0.608 18.175 19.000 -0.361 0.000 0.825 144 A HN 0.715 nan 8.150 nan 0.000 0.447 145 I N -4.056 116.470 120.570 -0.075 0.000 3.145 145 I HA 0.636 4.806 4.170 0.001 0.000 0.313 145 I C -1.064 174.606 176.117 -0.745 0.000 1.122 145 I CA -1.112 60.025 61.300 -0.272 0.000 0.987 145 I CB 1.566 39.411 38.000 -0.258 0.000 1.236 145 I HN -0.058 nan 8.210 nan 0.000 0.453 146 D N 1.342 121.059 120.400 -1.139 0.000 2.329 146 D HA 0.588 5.229 4.640 0.001 0.000 0.246 146 D C 0.467 176.368 176.300 -0.666 0.000 1.111 146 D CA 0.254 53.584 54.000 -1.117 0.000 0.941 146 D CB 2.034 42.238 40.800 -0.993 0.000 1.169 146 D HN 0.720 nan 8.370 nan 0.000 0.441 147 A N 1.296 123.878 122.820 -0.397 0.000 1.963 147 A HA 0.060 4.381 4.320 0.001 0.000 0.207 147 A C 2.068 179.436 177.584 -0.361 0.000 1.243 147 A CA 0.392 52.244 52.037 -0.308 0.000 0.728 147 A CB -0.297 18.676 19.000 -0.045 0.000 0.895 147 A HN 0.486 nan 8.150 nan 0.000 0.467 148 S N 0.123 115.697 115.700 -0.210 0.000 2.368 148 S HA -0.020 4.451 4.470 0.001 0.000 0.224 148 S C 2.071 176.539 174.600 -0.220 0.000 1.029 148 S CA 1.186 59.276 58.200 -0.183 0.000 0.988 148 S CB -0.541 62.667 63.200 0.013 0.000 0.838 148 S HN 0.717 nan 8.310 nan 0.000 0.462 149 G N 1.709 110.394 108.800 -0.192 0.000 2.476 149 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 149 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 149 G C 1.320 176.012 174.900 -0.346 0.000 1.164 149 G CA 0.861 45.900 45.100 -0.103 0.000 0.768 149 G HN 0.498 nan 8.290 nan 0.000 0.560 150 I N 0.117 120.216 120.570 -0.785 0.000 2.353 150 I HA -0.098 4.073 4.170 0.001 0.000 0.248 150 I C 2.719 178.592 176.117 -0.407 0.000 1.119 150 I CA 0.244 61.084 61.300 -0.766 0.000 1.417 150 I CB -0.116 37.285 38.000 -0.998 0.000 1.078 150 I HN 0.031 nan 8.210 nan 0.000 0.421 151 V N 1.185 120.849 119.914 -0.416 0.000 2.307 151 V HA -0.275 3.845 4.120 0.001 0.000 0.245 151 V C 2.548 178.513 176.094 -0.215 0.000 1.045 151 V CA 1.921 64.007 62.300 -0.357 0.000 1.024 151 V CB -0.567 30.892 31.823 -0.608 0.000 0.651 151 V HN 0.360 nan 8.190 nan 0.000 0.449 152 K N 1.499 121.791 120.400 -0.179 0.000 2.032 152 K HA -0.126 4.195 4.320 0.001 0.000 0.209 152 K C 2.017 178.600 176.600 -0.029 0.000 1.048 152 K CA 2.026 58.265 56.287 -0.079 0.000 0.927 152 K CB -0.837 31.642 32.500 -0.034 0.000 0.712 152 K HN 0.356 nan 8.250 nan 0.000 0.441 153 A N 0.046 122.856 122.820 -0.018 0.000 1.933 153 A HA -0.091 4.229 4.320 0.001 0.000 0.218 153 A C 2.332 179.928 177.584 0.020 0.000 1.175 153 A CA 1.890 53.952 52.037 0.042 0.000 0.628 153 A CB -0.606 18.467 19.000 0.122 0.000 0.814 153 A HN 0.156 nan 8.150 nan 0.000 0.444 154 V N -0.554 119.344 119.914 -0.027 0.000 2.446 154 V HA -0.167 3.954 4.120 0.001 0.000 0.244 154 V C 2.578 178.688 176.094 0.027 0.000 1.039 154 V CA 1.629 63.923 62.300 -0.011 0.000 1.045 154 V CB -0.509 31.279 31.823 -0.059 0.000 0.681 154 V HN 0.454 nan 8.190 nan 0.000 0.459 155 M N -0.244 119.360 119.600 0.006 0.000 2.159 155 M HA -0.140 4.340 4.480 0.001 0.000 0.263 155 M C 1.916 178.293 176.300 0.127 0.000 1.063 155 M CA 1.487 56.815 55.300 0.047 0.000 1.110 155 M CB -1.433 31.154 32.600 -0.022 0.000 1.374 155 M HN 0.313 nan 8.290 nan 0.000 0.411 156 D N 0.429 120.878 120.400 0.082 0.000 2.103 156 D HA -0.181 4.460 4.640 0.001 0.000 0.190 156 D C 1.998 178.360 176.300 0.103 0.000 0.997 156 D CA 1.235 55.278 54.000 0.071 0.000 0.833 156 D CB -0.184 40.633 40.800 0.028 0.000 0.961 156 D HN 0.243 nan 8.370 nan 0.000 0.447 157 E N -0.220 120.037 120.200 0.096 0.000 2.153 157 E HA -0.071 4.279 4.350 0.001 0.000 0.194 157 E C 1.778 178.484 176.600 0.177 0.000 0.988 157 E CA 0.509 56.976 56.400 0.112 0.000 0.811 157 E CB -0.004 29.750 29.700 0.090 0.000 0.746 157 E HN 0.382 nan 8.360 nan 0.000 0.466 158 L N -0.733 120.622 121.223 0.219 0.000 2.959 158 L HA 0.151 4.491 4.340 0.001 0.000 0.259 158 L C 1.539 178.617 176.870 0.348 0.000 1.185 158 L CA -0.316 54.732 54.840 0.346 0.000 0.998 158 L CB -0.102 42.130 42.059 0.289 0.000 1.337 158 L HN -0.014 nan 8.230 nan 0.000 0.555 159 Y N 2.715 123.099 120.300 0.140 0.000 2.096 159 Y HA -0.425 4.126 4.550 0.001 0.000 0.276 159 Y C 2.532 178.512 175.900 0.134 0.000 1.209 159 Y CA 2.634 60.808 58.100 0.124 0.000 1.137 159 Y CB 0.032 38.532 38.460 0.067 0.000 0.956 159 Y HN 0.491 nan 8.280 nan 0.000 0.506 160 E N -1.784 118.484 120.200 0.113 0.000 2.265 160 E HA -0.271 4.080 4.350 0.001 0.000 0.196 160 E C 1.592 178.087 176.600 -0.176 0.000 0.996 160 E CA 1.682 58.032 56.400 -0.083 0.000 0.832 160 E CB -0.916 28.662 29.700 -0.202 0.000 0.756 160 E HN 0.708 nan 8.360 nan 0.000 0.491 161 Y N -0.864 119.479 120.300 0.073 0.000 2.519 161 Y HA 0.037 4.588 4.550 0.001 0.000 0.287 161 Y C 1.758 177.716 175.900 0.097 0.000 1.128 161 Y CA 0.498 58.649 58.100 0.086 0.000 1.282 161 Y CB 0.004 38.531 38.460 0.112 0.000 1.027 161 Y HN 0.102 nan 8.280 nan 0.000 0.551 162 F N 0.680 120.646 119.950 0.027 0.000 2.270 162 F HA -0.101 4.427 4.527 0.001 0.000 0.295 162 F C 2.369 178.112 175.800 -0.096 0.000 1.087 162 F CA 1.522 59.499 58.000 -0.038 0.000 1.365 162 F CB -0.316 38.596 39.000 -0.147 0.000 1.056 162 F HN -0.030 nan 8.300 nan 0.000 0.506 163 T N -2.380 112.099 114.554 -0.125 0.000 3.129 163 T HA 0.131 4.482 4.350 0.001 0.000 0.251 163 T C 0.087 174.680 174.700 -0.178 0.000 1.117 163 T CA 0.038 62.030 62.100 -0.179 0.000 1.034 163 T CB -0.132 68.643 68.868 -0.155 0.000 0.968 163 T HN 0.135 nan 8.240 nan 0.000 0.526 164 D N -0.140 120.180 120.400 -0.133 0.000 2.643 164 D HA 0.251 4.891 4.640 0.001 0.000 0.283 164 D C -1.457 174.856 176.300 0.022 0.000 1.242 164 D CA -0.765 53.148 54.000 -0.144 0.000 0.863 164 D CB 1.391 42.132 40.800 -0.099 0.000 1.382 164 D HN 0.336 nan 8.370 nan 0.000 0.444 165 H N 1.136 120.197 119.070 -0.014 0.000 2.482 165 H HA 0.317 4.873 4.556 0.001 0.000 0.231 165 H C 0.174 175.537 175.328 0.059 0.000 1.612 165 H CA -0.120 55.947 56.048 0.031 0.000 1.279 165 H CB 0.733 30.488 29.762 -0.012 0.000 1.562 165 H HN -0.047 nan 8.280 nan 0.000 0.553 166 K N 1.387 121.920 120.400 0.221 0.000 2.358 166 K HA 0.208 4.528 4.320 0.001 0.000 0.200 166 K C -0.073 176.624 176.600 0.162 0.000 1.030 166 K CA 0.054 56.439 56.287 0.165 0.000 1.097 166 K CB 1.110 33.696 32.500 0.145 0.000 0.862 166 K HN 0.333 nan 8.250 nan 0.000 0.534 167 L N 1.829 123.163 121.223 0.184 0.000 2.352 167 L HA 0.292 4.632 4.340 0.001 0.000 0.269 167 L C -1.673 175.212 176.870 0.026 0.000 1.034 167 L CA -2.012 52.852 54.840 0.040 0.000 0.806 167 L CB 1.245 43.391 42.059 0.144 0.000 1.244 167 L HN -0.161 nan 8.230 nan 0.000 0.447 168 P HA 0.166 nan 4.420 nan 0.000 0.261 168 P C -0.419 176.800 177.300 -0.136 0.000 1.268 168 P CA 0.362 63.380 63.100 -0.138 0.000 0.833 168 P CB 0.923 32.425 31.700 -0.331 0.000 1.231 169 A N -0.613 122.047 122.820 -0.266 0.000 2.601 169 A HA 0.540 4.861 4.320 0.001 0.000 0.291 169 A C -0.634 176.552 177.584 -0.664 0.000 1.075 169 A CA -0.817 50.758 52.037 -0.771 0.000 0.671 169 A CB 0.496 19.423 19.000 -0.123 0.000 1.277 169 A HN 0.009 nan 8.150 nan 0.000 0.417 170 M N 0.655 119.688 119.600 -0.945 0.000 2.248 170 M HA 0.294 4.775 4.480 0.001 0.000 0.343 170 M C -0.510 175.576 176.300 -0.358 0.000 1.243 170 M CA 0.828 55.828 55.300 -0.499 0.000 1.025 170 M CB -0.036 32.260 32.600 -0.506 0.000 1.759 170 M HN 0.926 nan 8.290 nan 0.000 0.452 171 C N 6.588 125.700 119.300 -0.314 0.000 2.505 171 C HA 0.633 5.094 4.460 0.001 0.000 0.342 171 C C -0.964 173.851 174.990 -0.291 0.000 1.121 171 C CA -0.847 57.922 59.018 -0.415 0.000 1.306 171 C CB 1.057 28.512 27.740 -0.475 0.000 1.897 171 C HN 0.920 nan 8.230 nan 0.000 0.446 172 R N 4.936 125.267 120.500 -0.281 0.000 2.474 172 R HA 0.726 5.066 4.340 0.001 0.000 0.295 172 R C -0.753 175.450 176.300 -0.161 0.000 0.980 172 R CA -0.613 55.369 56.100 -0.197 0.000 0.934 172 R CB 1.184 31.368 30.300 -0.193 0.000 1.101 172 R HN 0.765 nan 8.270 nan 0.000 0.469 173 I N 0.865 121.372 120.570 -0.105 0.000 2.509 173 I HA 0.376 4.547 4.170 0.001 0.000 0.293 173 I C -0.260 175.817 176.117 -0.066 0.000 1.020 173 I CA -0.545 60.699 61.300 -0.093 0.000 1.088 173 I CB 2.274 40.228 38.000 -0.077 0.000 1.267 173 I HN 0.383 nan 8.210 nan 0.000 0.430 174 S N 6.165 121.824 115.700 -0.069 0.000 2.549 174 S HA 0.724 5.194 4.470 0.001 0.000 0.280 174 S C -0.968 173.599 174.600 -0.056 0.000 1.109 174 S CA -0.663 57.509 58.200 -0.048 0.000 0.905 174 S CB 2.703 65.871 63.200 -0.053 0.000 1.081 174 S HN 0.534 nan 8.310 nan 0.000 0.477 175 L N 1.808 123.008 121.223 -0.038 0.000 2.408 175 L HA 0.902 5.243 4.340 0.001 0.000 0.268 175 L C -1.188 175.660 176.870 -0.037 0.000 0.986 175 L CA -0.538 54.263 54.840 -0.066 0.000 0.820 175 L CB 1.563 43.549 42.059 -0.121 0.000 1.303 175 L HN 0.837 nan 8.230 nan 0.000 0.411 176 A N 3.011 125.796 122.820 -0.058 0.000 2.343 176 A HA 0.471 4.791 4.320 0.001 0.000 0.316 176 A C 0.449 177.985 177.584 -0.080 0.000 1.104 176 A CA -0.621 51.389 52.037 -0.045 0.000 0.768 176 A CB 1.069 20.052 19.000 -0.028 0.000 1.213 176 A HN 0.981 nan 8.150 nan 0.000 0.456 177 C N 0.713 119.970 119.300 -0.072 0.000 2.500 177 C HA 0.290 4.750 4.460 0.001 0.000 0.273 177 C C 1.194 176.138 174.990 -0.078 0.000 1.428 177 C CA 0.017 58.974 59.018 -0.102 0.000 1.766 177 C CB -2.483 25.201 27.740 -0.093 0.000 1.817 177 C HN 0.982 nan 8.230 nan 0.000 0.543 178 C N -1.838 117.429 119.300 -0.055 0.000 3.332 178 C HA 0.840 5.301 4.460 0.001 0.000 0.329 178 C C 1.479 176.435 174.990 -0.056 0.000 1.434 178 C CA -0.199 58.778 59.018 -0.068 0.000 1.314 178 C CB 0.919 28.646 27.740 -0.022 0.000 1.664 178 C HN 0.324 nan 8.230 nan 0.000 0.457 179 A N 0.765 123.549 122.820 -0.060 0.000 2.225 179 A HA -0.031 4.289 4.320 0.001 0.000 0.215 179 A C 1.615 179.162 177.584 -0.061 0.000 1.164 179 A CA 1.605 53.604 52.037 -0.064 0.000 0.710 179 A CB -0.866 18.098 19.000 -0.061 0.000 0.780 179 A HN 0.857 nan 8.150 nan 0.000 0.473 180 N N -0.665 118.014 118.700 -0.035 0.000 2.223 180 N HA -0.166 4.574 4.740 0.001 0.000 0.185 180 N C 1.089 176.576 175.510 -0.037 0.000 1.016 180 N CA 1.565 54.597 53.050 -0.030 0.000 0.863 180 N CB -0.245 38.242 38.487 -0.000 0.000 0.983 180 N HN 0.447 nan 8.380 nan 0.000 0.429 181 M N -2.246 117.341 119.600 -0.022 0.000 2.919 181 M HA -0.256 4.225 4.480 0.001 0.000 0.185 181 M C 0.563 176.883 176.300 0.033 0.000 0.638 181 M CA 0.670 55.978 55.300 0.012 0.000 0.706 181 M CB -2.319 30.305 32.600 0.040 0.000 2.544 181 M HN 0.246 nan 8.290 nan 0.000 0.278 182 C N 1.539 120.856 119.300 0.028 0.000 3.826 182 C HA 0.149 4.609 4.460 0.001 0.000 0.290 182 C C 1.304 176.311 174.990 0.028 0.000 1.472 182 C CA 1.216 60.251 59.018 0.029 0.000 2.031 182 C CB -2.874 24.880 27.740 0.023 0.000 1.300 182 C HN 1.118 nan 8.230 nan 0.000 0.682 183 G N -2.511 106.322 108.800 0.055 0.000 2.342 183 G HA2 0.659 4.620 3.960 0.001 0.000 0.297 183 G HA3 0.659 4.620 3.960 0.001 0.000 0.297 183 G C -0.208 174.715 174.900 0.039 0.000 1.313 183 G CA -0.181 44.936 45.100 0.029 0.000 0.830 183 G HN 1.106 nan 8.290 nan 0.000 0.506 184 A N -0.056 122.733 122.820 -0.052 0.000 2.412 184 A HA 0.469 4.789 4.320 0.001 0.000 0.253 184 A C 1.967 179.421 177.584 -0.215 0.000 1.334 184 A CA 0.916 52.825 52.037 -0.213 0.000 0.929 184 A CB -0.563 18.330 19.000 -0.179 0.000 0.983 184 A HN 1.161 nan 8.150 nan 0.000 0.508 185 V N 0.899 120.781 119.914 -0.054 0.000 2.453 185 V HA -0.293 3.827 4.120 0.001 0.000 0.252 185 V C 2.375 178.465 176.094 -0.007 0.000 1.068 185 V CA 2.109 64.397 62.300 -0.021 0.000 1.070 185 V CB -1.250 30.585 31.823 0.020 0.000 0.664 185 V HN 0.947 nan 8.190 nan 0.000 0.461 186 H N 0.435 119.474 119.070 -0.051 0.000 2.563 186 H HA 0.350 4.907 4.556 0.001 0.000 0.272 186 H C 0.885 176.187 175.328 -0.045 0.000 1.005 186 H CA 0.871 56.888 56.048 -0.052 0.000 1.171 186 H CB -0.152 29.579 29.762 -0.052 0.000 1.351 186 H HN 0.471 nan 8.280 nan 0.000 0.602 187 A N 0.418 123.089 122.820 -0.248 0.000 3.365 187 A HA 0.409 4.729 4.320 0.001 0.000 0.258 187 A C -0.407 177.076 177.584 -0.168 0.000 0.964 187 A CA -0.394 51.523 52.037 -0.199 0.000 0.988 187 A CB 0.341 19.186 19.000 -0.260 0.000 1.193 187 A HN 0.207 nan 8.150 nan 0.000 0.508 188 S N -0.785 114.833 115.700 -0.137 0.000 2.568 188 S HA 0.400 4.871 4.470 0.001 0.000 0.302 188 S C 0.464 174.974 174.600 -0.150 0.000 1.082 188 S CA -0.387 57.728 58.200 -0.141 0.000 1.009 188 S CB 1.324 64.453 63.200 -0.119 0.000 1.069 188 S HN 0.505 nan 8.310 nan 0.000 0.500 189 D N 1.387 121.667 120.400 -0.200 0.000 2.144 189 D HA 0.079 4.719 4.640 0.001 0.000 0.199 189 D C 0.027 176.203 176.300 -0.207 0.000 0.984 189 D CA 1.239 55.086 54.000 -0.254 0.000 0.834 189 D CB 0.094 40.653 40.800 -0.401 0.000 0.955 189 D HN 0.411 nan 8.370 nan 0.000 0.465 190 I N -0.163 120.304 120.570 -0.171 0.000 2.569 190 I HA 0.571 4.741 4.170 0.001 0.000 0.290 190 I C -1.204 174.858 176.117 -0.092 0.000 1.088 190 I CA -1.147 60.086 61.300 -0.110 0.000 1.047 190 I CB 2.370 40.310 38.000 -0.100 0.000 1.237 190 I HN -0.198 nan 8.210 nan 0.000 0.421 191 A N 7.098 129.877 122.820 -0.069 0.000 2.374 191 A HA 0.864 5.184 4.320 0.001 0.000 0.305 191 A C -0.938 176.608 177.584 -0.064 0.000 1.053 191 A CA -0.444 51.554 52.037 -0.065 0.000 0.726 191 A CB 1.195 20.163 19.000 -0.053 0.000 1.229 191 A HN 0.679 nan 8.150 nan 0.000 0.431 192 I N 2.506 123.028 120.570 -0.080 0.000 2.339 192 I HA 0.461 4.631 4.170 0.001 0.000 0.290 192 I C -0.813 175.243 176.117 -0.100 0.000 0.994 192 I CA -0.727 60.514 61.300 -0.099 0.000 1.191 192 I CB 1.790 39.705 38.000 -0.140 0.000 1.343 192 I HN 0.290 nan 8.210 nan 0.000 0.458 193 V N 5.176 125.034 119.914 -0.092 0.000 2.483 193 V HA 0.467 4.588 4.120 0.001 0.000 0.297 193 V C 0.601 176.638 176.094 -0.095 0.000 1.027 193 V CA -0.763 61.486 62.300 -0.085 0.000 0.855 193 V CB 1.671 33.455 31.823 -0.064 0.000 0.995 193 V HN 0.879 nan 8.190 nan 0.000 0.424 194 G N 5.277 114.009 108.800 -0.114 0.000 2.343 194 G HA2 0.518 4.478 3.960 0.001 0.000 0.254 194 G HA3 0.518 4.478 3.960 0.001 0.000 0.254 194 G C -0.365 174.447 174.900 -0.146 0.000 1.277 194 G CA 0.001 45.023 45.100 -0.130 0.000 0.909 194 G HN 0.893 nan 8.290 nan 0.000 0.502 195 I N -0.565 119.928 120.570 -0.128 0.000 3.002 195 I HA 0.612 4.783 4.170 0.001 0.000 0.310 195 I C -0.615 175.356 176.117 -0.245 0.000 1.087 195 I CA -1.385 59.833 61.300 -0.137 0.000 1.017 195 I CB 2.345 40.366 38.000 0.036 0.000 1.226 195 I HN 0.348 nan 8.210 nan 0.000 0.443 196 H N 2.474 121.577 119.070 0.055 0.000 2.567 196 H HA 0.566 5.123 4.556 0.001 0.000 0.345 196 H C -0.450 174.867 175.328 -0.019 0.000 1.169 196 H CA -0.758 55.295 56.048 0.009 0.000 1.227 196 H CB 2.200 31.935 29.762 -0.044 0.000 1.607 196 H HN 0.578 nan 8.280 nan 0.000 0.534 197 R N 0.119 120.536 120.500 -0.139 0.000 2.566 197 R HA 0.128 4.469 4.340 0.001 0.000 0.388 197 R C -0.335 175.314 176.300 -1.085 0.000 0.989 197 R CA -0.033 55.662 56.100 -0.674 0.000 1.164 197 R CB 0.792 30.767 30.300 -0.541 0.000 1.459 197 R HN 0.612 nan 8.270 nan 0.000 0.553 198 T N -0.712 113.494 114.554 -0.580 0.000 2.876 198 T HA 0.491 4.842 4.350 0.001 0.000 0.289 198 T C -2.845 171.866 174.700 0.019 0.000 1.014 198 T CA -2.301 59.610 62.100 -0.315 0.000 0.986 198 T CB 2.905 71.674 68.868 -0.165 0.000 1.021 198 T HN -0.215 nan 8.240 nan 0.000 0.458 199 P HA 0.352 nan 4.420 nan 0.000 0.274 199 P C -2.595 174.732 177.300 0.044 0.000 1.246 199 P CA -1.611 61.591 63.100 0.170 0.000 0.795 199 P CB -0.463 31.325 31.700 0.146 0.000 1.006 200 P HA 0.223 nan 4.420 nan 0.000 0.272 200 P C -0.277 177.037 177.300 0.022 0.000 1.223 200 P CA 0.319 63.425 63.100 0.010 0.000 0.784 200 P CB 0.537 32.255 31.700 0.030 0.000 0.923 201 I N 3.762 124.345 120.570 0.021 0.000 2.330 201 I HA 0.230 4.400 4.170 0.001 0.000 0.286 201 I C -2.176 173.963 176.117 0.037 0.000 1.025 201 I CA -2.533 58.781 61.300 0.024 0.000 1.197 201 I CB 1.379 39.389 38.000 0.016 0.000 1.358 201 I HN 0.065 nan 8.210 nan 0.000 0.467 202 P HA 0.044 nan 4.420 nan 0.000 0.271 202 P C -0.643 176.680 177.300 0.039 0.000 1.220 202 P CA -0.195 62.931 63.100 0.043 0.000 0.768 202 P CB 0.420 32.140 31.700 0.033 0.000 0.848 203 N N 3.135 121.864 118.700 0.048 0.000 2.546 203 N HA 0.060 4.800 4.740 0.001 0.000 0.238 203 N C 0.186 175.717 175.510 0.035 0.000 0.984 203 N CA -0.111 52.964 53.050 0.041 0.000 0.935 203 N CB 0.181 38.699 38.487 0.051 0.000 1.122 203 N HN 0.125 nan 8.380 nan 0.000 0.510 204 D N 2.147 122.563 120.400 0.026 0.000 2.144 204 D HA -0.209 4.431 4.640 0.001 0.000 0.199 204 D C 1.286 177.597 176.300 0.020 0.000 0.984 204 D CA 1.139 55.152 54.000 0.022 0.000 0.834 204 D CB 0.248 41.058 40.800 0.016 0.000 0.955 204 D HN 0.805 nan 8.370 nan 0.000 0.465 205 E N 0.812 121.023 120.200 0.019 0.000 2.038 205 E HA -0.181 4.169 4.350 0.001 0.000 0.195 205 E C 2.005 178.616 176.600 0.019 0.000 1.000 205 E CA 1.347 57.757 56.400 0.017 0.000 0.803 205 E CB -0.051 29.658 29.700 0.015 0.000 0.750 205 E HN 0.159 nan 8.360 nan 0.000 0.448 206 A N 0.789 123.625 122.820 0.026 0.000 1.933 206 A HA -0.134 4.187 4.320 0.001 0.000 0.218 206 A C 2.196 179.796 177.584 0.027 0.000 1.175 206 A CA 1.369 53.423 52.037 0.029 0.000 0.628 206 A CB -0.626 18.401 19.000 0.045 0.000 0.814 206 A HN 0.373 nan 8.150 nan 0.000 0.444 207 I N -0.868 119.720 120.570 0.030 0.000 2.163 207 I HA -0.292 3.878 4.170 0.001 0.000 0.243 207 I C 2.798 178.925 176.117 0.017 0.000 1.085 207 I CA 1.546 62.862 61.300 0.026 0.000 1.347 207 I CB -0.312 37.705 38.000 0.028 0.000 1.044 207 I HN 0.273 nan 8.210 nan 0.000 0.408 208 R N 0.584 121.093 120.500 0.015 0.000 2.081 208 R HA -0.188 4.152 4.340 0.001 0.000 0.235 208 R C 2.346 178.651 176.300 0.009 0.000 1.131 208 R CA 1.507 57.613 56.100 0.011 0.000 0.960 208 R CB -0.230 30.076 30.300 0.010 0.000 0.856 208 R HN 0.284 nan 8.270 nan 0.000 0.436 209 K N -0.826 119.580 120.400 0.009 0.000 2.097 209 K HA -0.093 4.228 4.320 0.001 0.000 0.205 209 K C 1.835 178.438 176.600 0.004 0.000 1.050 209 K CA 1.845 58.136 56.287 0.007 0.000 0.938 209 K CB 0.175 32.680 32.500 0.007 0.000 0.718 209 K HN 0.314 nan 8.250 nan 0.000 0.442 210 T N -3.987 110.570 114.554 0.005 0.000 3.009 210 T HA 0.202 4.552 4.350 0.001 0.000 0.267 210 T C 0.240 174.939 174.700 -0.001 0.000 0.942 210 T CA -0.587 61.513 62.100 -0.000 0.000 0.883 210 T CB -0.063 68.803 68.868 -0.003 0.000 1.192 210 T HN -0.026 nan 8.240 nan 0.000 0.524 211 c N 3.012 121.614 118.600 0.004 0.000 2.355 211 c HA 0.671 5.242 4.570 0.001 0.000 0.332 211 c C 0.242 174.335 174.090 0.004 0.000 1.255 211 c CA -1.039 55.292 56.329 0.004 0.000 1.792 211 c CB 0.948 43.464 42.510 0.011 0.000 2.300 211 c HN 0.456 nan 8.230 nan 0.000 0.515 212 E N 2.406 122.608 120.200 0.002 0.000 2.152 212 E HA 0.205 4.555 4.350 0.001 0.000 0.285 212 E C 0.537 177.140 176.600 0.005 0.000 1.043 212 E CA 0.031 56.432 56.400 0.003 0.000 0.839 212 E CB 0.600 30.301 29.700 0.002 0.000 1.069 212 E HN 0.642 nan 8.360 nan 0.000 0.399 213 I N 6.415 126.988 120.570 0.005 0.000 2.202 213 I HA -0.178 3.992 4.170 0.001 0.000 0.242 213 I C -0.862 175.258 176.117 0.005 0.000 1.091 213 I CA 0.710 62.014 61.300 0.007 0.000 1.368 213 I CB -1.008 36.996 38.000 0.007 0.000 1.058 213 I HN 0.436 nan 8.210 nan 0.000 0.410 214 P HA -0.141 nan 4.420 nan 0.000 0.216 214 P C 1.764 179.065 177.300 0.002 0.000 1.153 214 P CA 1.809 64.910 63.100 0.002 0.000 0.848 214 P CB -0.089 31.612 31.700 0.002 0.000 0.787 215 S N -2.135 113.567 115.700 0.003 0.000 2.428 215 S HA -0.092 4.379 4.470 0.001 0.000 0.230 215 S C 1.860 176.463 174.600 0.005 0.000 1.014 215 S CA 1.548 59.750 58.200 0.003 0.000 0.957 215 S CB -1.852 61.350 63.200 0.004 0.000 0.784 215 S HN 0.087 nan 8.310 nan 0.000 0.499 216 T N 2.480 117.038 114.554 0.007 0.000 2.746 216 T HA -0.010 4.341 4.350 0.001 0.000 0.267 216 T C 1.897 176.603 174.700 0.010 0.000 1.039 216 T CA 1.411 63.518 62.100 0.011 0.000 1.142 216 T CB -0.556 68.321 68.868 0.015 0.000 0.866 216 T HN 0.284 nan 8.240 nan 0.000 0.444 217 V N 1.725 121.643 119.914 0.006 0.000 2.307 217 V HA -0.128 3.992 4.120 0.001 0.000 0.245 217 V C 2.859 178.951 176.094 -0.004 0.000 1.045 217 V CA 1.651 63.952 62.300 0.001 0.000 1.024 217 V CB -1.113 30.710 31.823 -0.001 0.000 0.651 217 V HN 0.526 nan 8.190 nan 0.000 0.449 218 A N -0.248 122.570 122.820 -0.003 0.000 2.121 218 A HA 0.038 4.359 4.320 0.001 0.000 0.218 218 A C 2.249 179.830 177.584 -0.005 0.000 1.154 218 A CA 1.556 53.589 52.037 -0.006 0.000 0.679 218 A CB -0.485 18.513 19.000 -0.004 0.000 0.795 218 A HN 0.566 nan 8.150 nan 0.000 0.458 219 A N -1.535 121.286 122.820 0.001 0.000 2.119 219 A HA 0.077 4.398 4.320 0.001 0.000 0.216 219 A C 1.260 178.847 177.584 0.004 0.000 1.152 219 A CA 0.684 52.725 52.037 0.006 0.000 0.708 219 A CB -0.937 18.071 19.000 0.013 0.000 0.805 219 A HN 0.616 nan 8.150 nan 0.000 0.460 220 C N 1.918 121.215 119.300 -0.004 0.000 2.540 220 C HA 0.434 4.894 4.460 0.001 0.000 0.377 220 C C -0.853 174.116 174.990 -0.035 0.000 1.274 220 C CA -1.561 57.449 59.018 -0.013 0.000 1.718 220 C CB -0.017 27.712 27.740 -0.019 0.000 2.391 220 C HN 0.433 nan 8.230 nan 0.000 0.565 221 P HA -0.040 nan 4.420 nan 0.000 0.228 221 P C 1.161 178.362 177.300 -0.165 0.000 1.151 221 P CA 1.484 64.525 63.100 -0.099 0.000 0.770 221 P CB -0.080 31.582 31.700 -0.063 0.000 0.786 222 T N -6.339 108.142 114.554 -0.121 0.000 3.054 222 T HA 0.409 4.760 4.350 0.001 0.000 0.255 222 T C 1.404 176.047 174.700 -0.095 0.000 1.035 222 T CA 0.329 62.351 62.100 -0.131 0.000 0.941 222 T CB -0.468 68.326 68.868 -0.122 0.000 1.026 222 T HN 0.177 nan 8.240 nan 0.000 0.533 223 G N 1.171 109.927 108.800 -0.073 0.000 2.160 223 G HA2 -0.141 3.819 3.960 0.001 0.000 0.244 223 G HA3 -0.141 3.819 3.960 0.001 0.000 0.244 223 G C 0.884 175.758 174.900 -0.045 0.000 1.022 223 G CA -0.014 45.054 45.100 -0.054 0.000 0.741 223 G HN 1.048 nan 8.290 nan 0.000 0.508 224 A N -0.960 121.833 122.820 -0.046 0.000 2.169 224 A HA 0.607 4.927 4.320 0.001 0.000 0.212 224 A C 1.211 178.782 177.584 -0.023 0.000 1.153 224 A CA 0.718 52.731 52.037 -0.039 0.000 0.756 224 A CB 0.140 19.111 19.000 -0.049 0.000 0.813 224 A HN 0.664 nan 8.150 nan 0.000 0.471 225 L N 0.244 121.457 121.223 -0.018 0.000 2.309 225 L HA 0.446 4.786 4.340 0.001 0.000 0.282 225 L C -0.344 176.521 176.870 -0.008 0.000 1.036 225 L CA -0.427 54.409 54.840 -0.008 0.000 0.806 225 L CB 1.693 43.752 42.059 -0.001 0.000 1.220 225 L HN 0.116 nan 8.230 nan 0.000 0.429 226 K N 3.432 123.829 120.400 -0.004 0.000 2.422 226 K HA 0.474 4.795 4.320 0.001 0.000 0.251 226 K C -2.611 173.989 176.600 0.000 0.000 0.933 226 K CA -1.767 54.518 56.287 -0.004 0.000 0.798 226 K CB 2.510 35.007 32.500 -0.006 0.000 1.238 226 K HN 0.268 nan 8.250 nan 0.000 0.428 227 P HA -0.024 nan 4.420 nan 0.000 0.268 227 P C -0.997 176.304 177.300 0.002 0.000 1.205 227 P CA 0.098 63.200 63.100 0.002 0.000 0.771 227 P CB 0.591 32.291 31.700 0.001 0.000 0.858 228 D N 3.601 124.003 120.400 0.004 0.000 2.477 228 D HA 0.151 4.792 4.640 0.001 0.000 0.239 228 D C 1.208 177.511 176.300 0.004 0.000 1.102 228 D CA -0.489 53.514 54.000 0.004 0.000 0.901 228 D CB 0.382 41.184 40.800 0.005 0.000 1.026 228 D HN -0.011 nan 8.370 nan 0.000 0.515 229 M N 2.214 121.815 119.600 0.002 0.000 2.117 229 M HA -0.132 4.348 4.480 0.001 0.000 0.262 229 M C 1.742 178.044 176.300 0.003 0.000 1.065 229 M CA 1.156 56.458 55.300 0.002 0.000 1.114 229 M CB -0.656 31.945 32.600 0.001 0.000 1.361 229 M HN 0.355 nan 8.290 nan 0.000 0.408 230 K N 0.546 120.948 120.400 0.002 0.000 2.077 230 K HA -0.157 4.163 4.320 0.001 0.000 0.213 230 K C 1.257 177.859 176.600 0.003 0.000 1.051 230 K CA 1.303 57.592 56.287 0.002 0.000 0.929 230 K CB -0.582 31.919 32.500 0.002 0.000 0.715 230 K HN 0.487 nan 8.250 nan 0.000 0.451 231 N N 0.432 119.135 118.700 0.004 0.000 2.204 231 N HA 0.036 4.777 4.740 0.001 0.000 0.219 231 N C -0.610 174.904 175.510 0.006 0.000 1.151 231 N CA -0.047 53.006 53.050 0.005 0.000 0.867 231 N CB 0.858 39.348 38.487 0.006 0.000 1.043 231 N HN 0.049 nan 8.380 nan 0.000 0.516 232 K N 0.446 120.849 120.400 0.006 0.000 3.148 232 K HA -0.182 4.139 4.320 0.001 0.000 0.267 232 K C 0.011 176.616 176.600 0.008 0.000 0.996 232 K CA 0.786 57.076 56.287 0.006 0.000 0.737 232 K CB -1.189 31.314 32.500 0.005 0.000 1.308 232 K HN 0.251 nan 8.250 nan 0.000 0.470 233 T N -1.308 113.251 114.554 0.009 0.000 2.591 233 T HA 0.803 5.154 4.350 0.001 0.000 0.274 233 T C -1.069 173.638 174.700 0.011 0.000 0.945 233 T CA -0.838 61.269 62.100 0.012 0.000 1.087 233 T CB 1.081 69.957 68.868 0.013 0.000 1.416 233 T HN 0.169 nan 8.240 nan 0.000 0.514 234 I N 1.325 121.904 120.570 0.015 0.000 2.608 234 I HA 0.502 4.672 4.170 0.001 0.000 0.295 234 I C -0.481 175.645 176.117 0.014 0.000 1.049 234 I CA -0.896 60.413 61.300 0.014 0.000 1.063 234 I CB 2.230 40.241 38.000 0.018 0.000 1.248 234 I HN 0.423 nan 8.210 nan 0.000 0.424 235 K N 4.096 124.502 120.400 0.010 0.000 2.221 235 K HA 0.635 4.955 4.320 0.001 0.000 0.258 235 K C -1.240 175.364 176.600 0.007 0.000 0.944 235 K CA -0.700 55.592 56.287 0.008 0.000 0.823 235 K CB 2.904 35.407 32.500 0.005 0.000 1.113 235 K HN 0.325 nan 8.250 nan 0.000 0.431 236 V N 2.365 122.285 119.914 0.009 0.000 2.513 236 V HA 0.244 4.364 4.120 0.001 0.000 0.299 236 V C -1.248 174.848 176.094 0.004 0.000 1.035 236 V CA -0.547 61.757 62.300 0.007 0.000 0.889 236 V CB 1.685 33.517 31.823 0.014 0.000 0.988 236 V HN 0.753 nan 8.190 nan 0.000 0.440 237 D N 4.623 125.021 120.400 -0.004 0.000 2.396 237 D HA 0.195 4.836 4.640 0.001 0.000 0.225 237 D C 0.996 177.294 176.300 -0.005 0.000 1.121 237 D CA 0.141 54.138 54.000 -0.006 0.000 0.853 237 D CB 1.697 42.488 40.800 -0.014 0.000 1.043 237 D HN 0.490 nan 8.370 nan 0.000 0.500 238 V N 1.892 121.811 119.914 0.009 0.000 2.759 238 V HA -0.118 4.003 4.120 0.001 0.000 0.256 238 V C 1.502 177.608 176.094 0.020 0.000 1.080 238 V CA 1.172 63.488 62.300 0.027 0.000 1.101 238 V CB -0.673 31.178 31.823 0.047 0.000 0.698 238 V HN 0.474 nan 8.190 nan 0.000 0.477 239 E N 0.798 120.999 120.200 0.003 0.000 2.268 239 E HA -0.139 4.212 4.350 0.001 0.000 0.195 239 E C 1.870 178.450 176.600 -0.034 0.000 0.995 239 E CA 1.158 57.553 56.400 -0.007 0.000 0.836 239 E CB -0.123 29.571 29.700 -0.010 0.000 0.763 239 E HN 0.657 nan 8.360 nan 0.000 0.491 240 K N 0.032 120.403 120.400 -0.048 0.000 2.354 240 K HA 0.096 4.416 4.320 0.001 0.000 0.194 240 K C 0.567 177.095 176.600 -0.119 0.000 1.038 240 K CA -0.222 56.020 56.287 -0.075 0.000 1.052 240 K CB 0.564 33.026 32.500 -0.063 0.000 0.861 240 K HN 0.008 nan 8.250 nan 0.000 0.535 241 C N 2.277 121.501 119.300 -0.127 0.000 2.585 241 C HA 0.216 4.676 4.460 0.001 0.000 0.406 241 C C 0.940 175.596 174.990 -0.557 0.000 1.312 241 C CA -0.576 58.311 59.018 -0.218 0.000 1.924 241 C CB -0.434 27.244 27.740 -0.103 0.000 2.578 241 C HN 0.421 nan 8.230 nan 0.000 0.580 242 M N 5.622 124.842 119.600 -0.633 0.000 2.685 242 M HA 0.405 4.885 4.480 0.001 0.000 0.355 242 M C -0.005 175.705 176.300 -0.984 0.000 1.197 242 M CA -0.688 53.948 55.300 -1.107 0.000 0.947 242 M CB -1.211 31.122 32.600 -0.446 0.000 1.346 242 M HN 0.700 nan 8.290 nan 0.000 0.516 243 Y N -2.554 117.759 120.300 0.022 0.000 4.409 243 Y HA -0.376 4.175 4.550 0.001 0.000 0.228 243 Y C 1.847 177.787 175.900 0.066 0.000 1.108 243 Y CA 0.118 58.233 58.100 0.023 0.000 1.955 243 Y CB -3.050 35.431 38.460 0.035 0.000 1.615 243 Y HN 0.769 nan 8.280 nan 0.000 0.665 244 C N -0.426 118.911 119.300 0.063 0.000 2.411 244 C HA 0.249 4.709 4.460 0.001 0.000 0.279 244 C C 2.686 177.740 174.990 0.106 0.000 1.288 244 C CA 0.939 60.001 59.018 0.073 0.000 1.764 244 C CB -0.818 26.947 27.740 0.042 0.000 1.974 244 C HN 1.944 nan 8.230 nan 0.000 0.498 245 G N 0.939 109.787 108.800 0.080 0.000 2.195 245 G HA2 -0.353 3.607 3.960 0.001 0.000 0.246 245 G HA3 -0.353 3.607 3.960 0.001 0.000 0.246 245 G C 0.724 175.677 174.900 0.089 0.000 0.984 245 G CA 0.776 45.912 45.100 0.060 0.000 0.633 245 G HN 0.595 nan 8.290 nan 0.000 0.525 246 N N 0.639 119.380 118.700 0.067 0.000 2.223 246 N HA -0.108 4.632 4.740 0.001 0.000 0.185 246 N C 2.545 178.094 175.510 0.064 0.000 1.016 246 N CA 2.585 55.671 53.050 0.059 0.000 0.863 246 N CB -0.721 37.791 38.487 0.043 0.000 0.983 246 N HN 1.046 nan 8.380 nan 0.000 0.429 247 C N -1.167 118.175 119.300 0.070 0.000 2.440 247 C HA -0.013 4.447 4.460 0.001 0.000 0.278 247 C C 2.501 177.564 174.990 0.120 0.000 1.295 247 C CA 0.199 59.263 59.018 0.075 0.000 1.738 247 C CB -1.867 25.911 27.740 0.064 0.000 1.987 247 C HN 0.443 nan 8.230 nan 0.000 0.492 248 Y N 2.684 123.001 120.300 0.028 0.000 2.242 248 Y HA -0.052 4.499 4.550 0.001 0.000 0.291 248 Y C 2.609 178.563 175.900 0.091 0.000 1.137 248 Y CA 2.096 60.236 58.100 0.067 0.000 1.181 248 Y CB -0.802 37.708 38.460 0.084 0.000 0.989 248 Y HN 0.340 nan 8.280 nan 0.000 0.527 249 T N 0.922 115.499 114.554 0.038 0.000 2.665 249 T HA -0.227 4.124 4.350 0.001 0.000 0.268 249 T C 1.853 176.535 174.700 -0.030 0.000 1.035 249 T CA 2.031 64.123 62.100 -0.015 0.000 1.151 249 T CB -0.225 68.663 68.868 0.035 0.000 0.862 249 T HN 0.313 nan 8.240 nan 0.000 0.438 250 M N -0.234 119.358 119.600 -0.013 0.000 2.254 250 M HA 0.137 4.618 4.480 0.001 0.000 0.265 250 M C 1.269 177.546 176.300 -0.039 0.000 1.066 250 M CA 0.556 55.848 55.300 -0.014 0.000 1.123 250 M CB -0.826 31.777 32.600 0.006 0.000 1.388 250 M HN 0.301 nan 8.290 nan 0.000 0.425 251 c N 2.338 120.901 118.600 -0.062 0.000 2.522 251 c HA 0.417 4.988 4.570 0.001 0.000 0.344 251 c C -1.551 172.495 174.090 -0.074 0.000 1.104 251 c CA -1.375 54.930 56.329 -0.040 0.000 1.317 251 c CB 1.125 43.647 42.510 0.021 0.000 1.896 251 c HN 0.140 nan 8.230 nan 0.000 0.443 252 P HA -0.012 nan 4.420 nan 0.000 0.219 252 P C 1.343 178.745 177.300 0.171 0.000 1.146 252 P CA 1.652 64.730 63.100 -0.037 0.000 0.808 252 P CB 0.039 31.729 31.700 -0.017 0.000 0.779 253 G N -1.230 107.641 108.800 0.118 0.000 3.061 253 G HA2 -0.004 3.957 3.960 0.001 0.000 0.208 253 G HA3 -0.004 3.957 3.960 0.001 0.000 0.208 253 G C 0.749 175.745 174.900 0.159 0.000 1.175 253 G CA 0.087 45.264 45.100 0.128 0.000 0.812 253 G HN 0.136 nan 8.290 nan 0.000 0.523 254 M N 1.619 121.373 119.600 0.257 0.000 3.109 254 M HA 0.254 4.734 4.480 0.001 0.000 0.274 254 M C -2.790 173.682 176.300 0.287 0.000 1.171 254 M CA -2.110 53.330 55.300 0.235 0.000 0.856 254 M CB 0.788 33.498 32.600 0.183 0.000 1.335 254 M HN -0.091 nan 8.290 nan 0.000 0.531 255 P HA 0.186 nan 4.420 nan 0.000 0.271 255 P C 0.365 177.611 177.300 -0.089 0.000 1.218 255 P CA -0.088 62.951 63.100 -0.101 0.000 0.780 255 P CB 0.920 32.584 31.700 -0.060 0.000 0.901 256 L N -1.320 119.763 121.223 -0.233 0.000 3.298 256 L HA 0.460 4.800 4.340 0.001 0.000 0.296 256 L C -0.174 176.492 176.870 -0.339 0.000 1.237 256 L CA -0.508 54.165 54.840 -0.277 0.000 1.038 256 L CB -0.309 41.551 42.059 -0.331 0.000 1.423 256 L HN -0.073 nan 8.230 nan 0.000 0.605 257 F N 1.943 121.696 119.950 -0.328 0.000 2.484 257 F HA 0.405 4.933 4.527 0.001 0.000 0.360 257 F C 0.476 176.252 175.800 -0.039 0.000 1.101 257 F CA -0.105 57.817 58.000 -0.130 0.000 1.251 257 F CB 0.576 39.531 39.000 -0.074 0.000 1.132 257 F HN 0.085 nan 8.300 nan 0.000 0.570 258 D N 4.510 125.031 120.400 0.201 0.000 2.478 258 D HA 0.290 4.930 4.640 0.001 0.000 0.240 258 D C -2.338 174.065 176.300 0.172 0.000 1.364 258 D CA -2.298 51.778 54.000 0.127 0.000 0.987 258 D CB 2.012 42.841 40.800 0.048 0.000 1.328 258 D HN 0.015 nan 8.370 nan 0.000 0.584 259 P HA -0.048 nan 4.420 nan 0.000 0.222 259 P C 0.796 178.204 177.300 0.180 0.000 1.147 259 P CA 0.694 63.902 63.100 0.179 0.000 0.790 259 P CB 0.478 32.238 31.700 0.099 0.000 0.780 260 E N -1.341 118.942 120.200 0.138 0.000 2.371 260 E HA 0.029 4.380 4.350 0.001 0.000 0.194 260 E C 1.135 177.855 176.600 0.199 0.000 1.012 260 E CA 0.659 57.146 56.400 0.145 0.000 0.860 260 E CB -0.319 29.425 29.700 0.075 0.000 0.811 260 E HN 0.333 nan 8.360 nan 0.000 0.502 261 N N 0.462 119.260 118.700 0.163 0.000 2.211 261 N HA -0.002 4.739 4.740 0.001 0.000 0.216 261 N C -0.354 175.283 175.510 0.212 0.000 1.240 261 N CA -0.034 53.048 53.050 0.054 0.000 0.895 261 N CB 0.926 39.325 38.487 -0.148 0.000 1.102 261 N HN 0.040 nan 8.380 nan 0.000 0.498 262 D N 0.665 121.245 120.400 0.300 0.000 2.400 262 D HA 0.418 5.059 4.640 0.001 0.000 0.238 262 D C 1.064 177.663 176.300 0.499 0.000 1.157 262 D CA 0.784 54.987 54.000 0.340 0.000 0.889 262 D CB 1.245 42.223 40.800 0.297 0.000 1.199 262 D HN 0.250 nan 8.370 nan 0.000 0.436 263 G N -1.302 107.705 108.800 0.346 0.000 2.364 263 G HA2 0.571 4.532 3.960 0.001 0.000 0.286 263 G HA3 0.571 4.532 3.960 0.001 0.000 0.286 263 G C -1.954 172.914 174.900 -0.054 0.000 1.241 263 G CA -0.083 45.044 45.100 0.045 0.000 0.887 263 G HN 0.625 nan 8.290 nan 0.000 0.484 264 A N -1.007 121.681 122.820 -0.220 0.000 2.365 264 A HA 0.972 5.293 4.320 0.001 0.000 0.318 264 A C 0.131 177.645 177.584 -0.117 0.000 1.091 264 A CA 0.371 52.321 52.037 -0.144 0.000 0.763 264 A CB 1.354 20.256 19.000 -0.162 0.000 1.248 264 A HN 2.287 nan 8.150 nan 0.000 0.442 265 A N 1.604 124.389 122.820 -0.058 0.000 2.304 265 A HA 0.726 5.046 4.320 0.001 0.000 0.301 265 A C -0.474 177.072 177.584 -0.063 0.000 1.132 265 A CA -0.383 51.627 52.037 -0.045 0.000 0.819 265 A CB 0.154 19.143 19.000 -0.018 0.000 1.094 265 A HN 0.736 nan 8.150 nan 0.000 0.492 266 I N 2.423 122.958 120.570 -0.059 0.000 2.330 266 I HA 0.312 4.483 4.170 0.001 0.000 0.289 266 I C 0.006 176.111 176.117 -0.020 0.000 1.001 266 I CA 0.285 61.561 61.300 -0.040 0.000 1.193 266 I CB 1.238 39.222 38.000 -0.027 0.000 1.345 266 I HN 0.614 nan 8.210 nan 0.000 0.461 267 M N 6.904 126.489 119.600 -0.024 0.000 2.644 267 M HA 0.796 5.276 4.480 0.001 0.000 0.316 267 M C -0.575 175.716 176.300 -0.016 0.000 1.200 267 M CA -1.002 54.286 55.300 -0.020 0.000 0.944 267 M CB 2.472 35.053 32.600 -0.032 0.000 1.691 267 M HN 0.430 nan 8.290 nan 0.000 0.471 268 V N -2.398 117.509 119.914 -0.012 0.000 3.216 268 V HA 0.959 5.079 4.120 0.001 0.000 0.302 268 V C 0.025 176.102 176.094 -0.028 0.000 1.286 268 V CA -0.055 62.227 62.300 -0.029 0.000 1.048 268 V CB 1.328 33.154 31.823 0.005 0.000 1.081 268 V HN 1.120 nan 8.190 nan 0.000 0.442 269 G N 0.134 108.884 108.800 -0.083 0.000 2.132 269 G HA2 0.055 4.016 3.960 0.001 0.000 0.234 269 G HA3 0.055 4.016 3.960 0.001 0.000 0.234 269 G C 0.610 175.470 174.900 -0.067 0.000 0.989 269 G CA 0.221 45.273 45.100 -0.080 0.000 0.676 269 G HN 2.137 nan 8.290 nan 0.000 0.522 270 G N -0.665 108.084 108.800 -0.087 0.000 2.572 270 G HA2 0.587 4.548 3.960 0.001 0.000 0.261 270 G HA3 0.587 4.548 3.960 0.001 0.000 0.261 270 G C -0.215 174.617 174.900 -0.113 0.000 1.197 270 G CA 0.231 45.280 45.100 -0.085 0.000 0.870 270 G HN 0.615 nan 8.290 nan 0.000 0.548 271 K N 0.828 121.170 120.400 -0.097 0.000 2.550 271 K HA 0.345 4.666 4.320 0.001 0.000 0.252 271 K C 0.254 176.801 176.600 -0.088 0.000 0.943 271 K CA -0.732 55.492 56.287 -0.105 0.000 0.806 271 K CB 1.681 34.128 32.500 -0.089 0.000 1.289 271 K HN 0.327 nan 8.250 nan 0.000 0.435 272 L N 1.237 122.403 121.223 -0.095 0.000 2.221 272 L HA 0.096 4.437 4.340 0.001 0.000 0.202 272 L C 1.093 177.933 176.870 -0.051 0.000 1.074 272 L CA 0.142 54.939 54.840 -0.072 0.000 0.795 272 L CB -0.062 41.950 42.059 -0.078 0.000 0.960 272 L HN 0.669 nan 8.230 nan 0.000 0.458 273 S N -0.278 115.388 115.700 -0.057 0.000 2.589 273 S HA 0.036 4.506 4.470 0.001 0.000 0.265 273 S C 0.871 175.447 174.600 -0.039 0.000 1.342 273 S CA -0.443 57.733 58.200 -0.040 0.000 1.005 273 S CB 0.875 64.051 63.200 -0.040 0.000 0.909 273 S HN 0.153 nan 8.310 nan 0.000 0.555 274 E N 0.582 120.762 120.200 -0.033 0.000 2.400 274 E HA 0.180 4.531 4.350 0.001 0.000 0.195 274 E C 0.926 177.503 176.600 -0.040 0.000 1.012 274 E CA 0.453 56.829 56.400 -0.040 0.000 0.875 274 E CB -0.369 29.301 29.700 -0.050 0.000 0.859 274 E HN 0.821 nan 8.360 nan 0.000 0.498 275 A N 1.819 124.620 122.820 -0.031 0.000 2.573 275 A HA -0.030 4.290 4.320 0.001 0.000 0.250 275 A C 0.723 178.288 177.584 -0.031 0.000 1.049 275 A CA 0.694 52.713 52.037 -0.029 0.000 0.767 275 A CB -0.262 18.729 19.000 -0.015 0.000 0.965 275 A HN 0.369 nan 8.150 nan 0.000 0.514 276 R N -0.669 119.811 120.500 -0.033 0.000 2.707 276 R HA -0.145 4.196 4.340 0.001 0.000 0.241 276 R C 0.544 176.829 176.300 -0.024 0.000 0.746 276 R CA 1.776 57.861 56.100 -0.025 0.000 1.713 276 R CB -0.811 29.480 30.300 -0.015 0.000 1.214 276 R HN 0.804 nan 8.270 nan 0.000 0.559 277 R N 1.149 121.631 120.500 -0.029 0.000 2.536 277 R HA 0.343 4.683 4.340 0.001 0.000 0.269 277 R C -0.858 175.422 176.300 -0.033 0.000 1.113 277 R CA -0.507 55.577 56.100 -0.028 0.000 0.948 277 R CB 1.348 31.633 30.300 -0.025 0.000 1.237 277 R HN 0.030 nan 8.270 nan 0.000 0.441 278 M N 4.073 123.654 119.600 -0.031 0.000 2.245 278 M HA 0.135 4.616 4.480 0.001 0.000 0.312 278 M C -1.808 174.474 176.300 -0.030 0.000 1.070 278 M CA -0.665 54.617 55.300 -0.029 0.000 1.162 278 M CB 0.318 32.903 32.600 -0.025 0.000 1.448 278 M HN 0.310 nan 8.290 nan 0.000 0.446 279 P HA 0.080 nan 4.420 nan 0.000 0.269 279 P C -1.471 175.816 177.300 -0.021 0.000 1.217 279 P CA 0.118 63.202 63.100 -0.027 0.000 0.783 279 P CB 0.543 32.236 31.700 -0.011 0.000 0.898 280 E N 0.666 120.851 120.200 -0.024 0.000 2.363 280 E HA 0.366 4.716 4.350 0.001 0.000 0.281 280 E C -1.475 175.122 176.600 -0.006 0.000 0.953 280 E CA -0.516 55.876 56.400 -0.012 0.000 0.778 280 E CB 0.720 30.410 29.700 -0.017 0.000 1.220 280 E HN 0.179 nan 8.360 nan 0.000 0.431 281 L N 2.766 124.003 121.223 0.023 0.000 2.426 281 L HA 0.328 4.669 4.340 0.001 0.000 0.271 281 L C 0.309 177.187 176.870 0.013 0.000 1.169 281 L CA -0.260 54.602 54.840 0.036 0.000 0.836 281 L CB 1.010 43.112 42.059 0.072 0.000 1.112 281 L HN 0.576 nan 8.230 nan 0.000 0.465 282 S N 1.844 117.544 115.700 0.001 0.000 2.587 282 S HA 0.243 4.714 4.470 0.001 0.000 0.260 282 S C -0.317 174.276 174.600 -0.011 0.000 1.353 282 S CA -0.400 57.794 58.200 -0.011 0.000 0.995 282 S CB 0.744 63.929 63.200 -0.025 0.000 0.912 282 S HN 0.389 nan 8.310 nan 0.000 0.568 283 K N 0.463 120.852 120.400 -0.019 0.000 2.422 283 K HA 0.473 4.794 4.320 0.001 0.000 0.251 283 K C -1.383 175.177 176.600 -0.067 0.000 0.933 283 K CA -0.660 55.587 56.287 -0.066 0.000 0.798 283 K CB 1.502 33.917 32.500 -0.141 0.000 1.238 283 K HN 0.282 nan 8.250 nan 0.000 0.428 284 V N 3.172 123.043 119.914 -0.072 0.000 2.540 284 V HA -0.015 4.105 4.120 0.001 0.000 0.297 284 V C 1.017 177.106 176.094 -0.007 0.000 1.024 284 V CA 0.218 62.492 62.300 -0.044 0.000 1.105 284 V CB 0.501 32.294 31.823 -0.050 0.000 0.938 284 V HN 0.770 nan 8.190 nan 0.000 0.482 285 V N 2.995 122.934 119.914 0.042 0.000 3.562 285 V HA 0.376 4.497 4.120 0.001 0.000 0.270 285 V C 0.233 176.399 176.094 0.119 0.000 1.418 285 V CA 0.073 62.467 62.300 0.157 0.000 1.033 285 V CB 0.879 32.804 31.823 0.170 0.000 0.820 285 V HN 0.452 nan 8.190 nan 0.000 0.441 286 V N 1.764 121.678 119.914 0.001 0.000 2.443 286 V HA 0.451 4.572 4.120 0.001 0.000 0.293 286 V C -1.744 174.304 176.094 -0.075 0.000 1.021 286 V CA -1.074 61.169 62.300 -0.095 0.000 0.848 286 V CB 1.626 33.297 31.823 -0.254 0.000 0.998 286 V HN 0.095 nan 8.190 nan 0.000 0.424 287 P HA -0.056 nan 4.420 nan 0.000 0.216 287 P C -0.322 177.025 177.300 0.078 0.000 1.153 287 P CA 1.189 64.261 63.100 -0.046 0.000 0.848 287 P CB 0.286 31.863 31.700 -0.206 0.000 0.787 288 W N -0.389 120.813 121.300 -0.163 0.000 3.573 288 W HA 0.443 5.104 4.660 0.001 0.000 0.306 288 W C -2.021 174.454 176.519 -0.072 0.000 1.227 288 W CA -0.798 56.481 57.345 -0.110 0.000 1.212 288 W CB 1.313 30.703 29.460 -0.118 0.000 1.331 288 W HN -0.273 nan 8.180 nan 0.000 0.524 289 V N 3.351 122.720 119.914 -0.909 0.000 2.925 289 V HA 0.802 4.922 4.120 0.001 0.000 0.311 289 V C -2.679 172.582 176.094 -1.390 0.000 1.104 289 V CA -2.574 59.165 62.300 -0.934 0.000 0.954 289 V CB 1.824 33.469 31.823 -0.296 0.000 1.022 289 V HN 0.436 nan 8.190 nan 0.000 0.427 290 P HA 0.302 nan 4.420 nan 0.000 0.278 290 P C -0.846 176.361 177.300 -0.155 0.000 1.266 290 P CA -0.469 62.253 63.100 -0.629 0.000 0.807 290 P CB 0.622 32.169 31.700 -0.254 0.000 1.094 291 N N 1.398 120.125 118.700 0.045 0.000 2.442 291 N HA 0.077 4.817 4.740 0.001 0.000 0.265 291 N C -0.207 175.177 175.510 -0.211 0.000 1.138 291 N CA 0.314 53.443 53.050 0.133 0.000 0.956 291 N CB 0.254 38.968 38.487 0.379 0.000 1.067 291 N HN 0.393 nan 8.380 nan 0.000 0.474 292 E N 2.209 121.992 120.200 -0.695 0.000 3.651 292 E HA 0.245 4.595 4.350 0.001 0.000 0.220 292 E C -2.430 173.554 176.600 -1.027 0.000 1.222 292 E CA -1.526 54.512 56.400 -0.603 0.000 1.114 292 E CB 0.937 30.443 29.700 -0.322 0.000 1.278 292 E HN 0.343 nan 8.360 nan 0.000 0.412 293 P HA 0.014 nan 4.420 nan 0.000 0.269 293 P C -1.714 175.303 177.300 -0.473 0.000 1.215 293 P CA -0.922 61.473 63.100 -1.176 0.000 0.780 293 P CB 0.303 31.695 31.700 -0.513 0.000 0.898 294 P HA 0.152 nan 4.420 nan 0.000 0.255 294 P C 0.630 177.979 177.300 0.081 0.000 1.248 294 P CA 0.659 63.704 63.100 -0.091 0.000 0.807 294 P CB 0.609 32.331 31.700 0.036 0.000 1.150 295 R N -2.001 118.490 120.500 -0.014 0.000 2.521 295 R HA 0.102 4.443 4.340 0.001 0.000 0.289 295 R C 0.093 176.568 176.300 0.292 0.000 0.936 295 R CA -0.205 56.006 56.100 0.185 0.000 1.089 295 R CB -0.063 30.279 30.300 0.069 0.000 1.348 295 R HN 0.171 nan 8.270 nan 0.000 0.536 296 W N 2.054 123.342 121.300 -0.020 0.000 6.840 296 W HA -0.119 4.541 4.660 0.001 0.000 0.413 296 W C -1.685 174.810 176.519 -0.041 0.000 1.605 296 W CA -0.072 57.250 57.345 -0.039 0.000 1.122 296 W CB -1.165 28.257 29.460 -0.063 0.000 2.811 296 W HN 0.104 nan 8.180 nan 0.000 1.578 297 P HA -0.199 nan 4.420 nan 0.000 0.217 297 P C 1.616 178.926 177.300 0.017 0.000 1.150 297 P CA 2.374 65.496 63.100 0.037 0.000 0.832 297 P CB 0.008 31.706 31.700 -0.003 0.000 0.787 298 T N 1.184 115.748 114.554 0.017 0.000 2.674 298 T HA -0.153 4.197 4.350 0.001 0.000 0.265 298 T C 1.875 176.628 174.700 0.087 0.000 1.039 298 T CA 1.020 63.128 62.100 0.013 0.000 1.150 298 T CB -1.094 67.794 68.868 0.033 0.000 0.864 298 T HN 0.057 nan 8.240 nan 0.000 0.427 299 L N 1.153 122.451 121.223 0.124 0.000 2.012 299 L HA -0.134 4.206 4.340 0.001 0.000 0.210 299 L C 2.508 179.437 176.870 0.099 0.000 1.073 299 L CA 1.465 56.381 54.840 0.127 0.000 0.748 299 L CB -0.448 41.666 42.059 0.092 0.000 0.891 299 L HN 0.108 nan 8.230 nan 0.000 0.431 300 V N 0.283 120.244 119.914 0.078 0.000 2.343 300 V HA -0.332 3.789 4.120 0.001 0.000 0.247 300 V C 2.611 178.718 176.094 0.022 0.000 1.051 300 V CA 2.218 64.547 62.300 0.048 0.000 1.036 300 V CB -0.670 31.187 31.823 0.057 0.000 0.654 300 V HN 0.501 nan 8.190 nan 0.000 0.451 301 K N -0.823 119.559 120.400 -0.029 0.000 2.032 301 K HA -0.218 4.102 4.320 0.001 0.000 0.209 301 K C 2.183 178.704 176.600 -0.131 0.000 1.048 301 K CA 2.037 58.253 56.287 -0.118 0.000 0.927 301 K CB -0.329 32.032 32.500 -0.232 0.000 0.712 301 K HN 0.541 nan 8.250 nan 0.000 0.441 302 Y N 0.309 120.616 120.300 0.012 0.000 2.242 302 Y HA -0.203 4.347 4.550 0.001 0.000 0.291 302 Y C 2.299 178.206 175.900 0.013 0.000 1.137 302 Y CA 0.793 58.900 58.100 0.013 0.000 1.181 302 Y CB -0.029 38.436 38.460 0.008 0.000 0.989 302 Y HN -0.139 nan 8.280 nan 0.000 0.527 303 V N 0.543 120.544 119.914 0.146 0.000 2.287 303 V HA -0.353 3.768 4.120 0.001 0.000 0.248 303 V C 2.326 178.455 176.094 0.059 0.000 1.053 303 V CA 2.242 64.588 62.300 0.077 0.000 1.027 303 V CB -0.539 31.302 31.823 0.029 0.000 0.646 303 V HN 0.341 nan 8.190 nan 0.000 0.447 304 K N -0.348 120.081 120.400 0.048 0.000 2.097 304 K HA -0.232 4.088 4.320 0.001 0.000 0.205 304 K C 2.291 178.917 176.600 0.043 0.000 1.050 304 K CA 1.659 57.972 56.287 0.043 0.000 0.938 304 K CB -0.087 32.441 32.500 0.046 0.000 0.718 304 K HN 0.521 nan 8.250 nan 0.000 0.442 305 Q N 0.623 120.449 119.800 0.043 0.000 2.084 305 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 305 Q C 1.980 178.019 176.000 0.064 0.000 0.978 305 Q CA 1.749 57.580 55.803 0.046 0.000 0.844 305 Q CB -0.033 28.738 28.738 0.055 0.000 0.898 305 Q HN 0.376 nan 8.270 nan 0.000 0.426 306 I N 0.166 120.792 120.570 0.094 0.000 2.202 306 I HA -0.269 3.901 4.170 0.001 0.000 0.242 306 I C 2.344 178.544 176.117 0.139 0.000 1.091 306 I CA 0.650 62.019 61.300 0.115 0.000 1.368 306 I CB -0.244 37.852 38.000 0.159 0.000 1.058 306 I HN 0.291 nan 8.210 nan 0.000 0.410 307 L N 0.882 122.165 121.223 0.100 0.000 2.012 307 L HA -0.269 4.071 4.340 0.001 0.000 0.210 307 L C 2.540 179.473 176.870 0.105 0.000 1.073 307 L CA 1.916 56.832 54.840 0.126 0.000 0.748 307 L CB -0.359 41.700 42.059 0.001 0.000 0.891 307 L HN 0.210 nan 8.230 nan 0.000 0.431 308 E N -0.411 119.804 120.200 0.025 0.000 2.077 308 E HA -0.241 4.109 4.350 0.001 0.000 0.193 308 E C 2.147 178.709 176.600 -0.064 0.000 0.989 308 E CA 1.069 57.458 56.400 -0.019 0.000 0.800 308 E CB -0.280 29.429 29.700 0.014 0.000 0.746 308 E HN 0.703 nan 8.360 nan 0.000 0.452 309 A N 1.292 124.103 122.820 -0.015 0.000 1.855 309 A HA -0.194 4.126 4.320 0.001 0.000 0.215 309 A C 1.921 179.346 177.584 -0.265 0.000 1.191 309 A CA 1.432 53.447 52.037 -0.037 0.000 0.613 309 A CB -1.172 17.863 19.000 0.060 0.000 0.829 309 A HN 0.547 nan 8.150 nan 0.000 0.442 310 W N 0.995 121.976 121.300 -0.532 0.000 2.317 310 W HA -0.222 4.438 4.660 0.001 0.000 0.318 310 W C 2.243 178.281 176.519 -0.803 0.000 1.227 310 W CA 2.560 59.248 57.345 -1.096 0.000 1.269 310 W CB -0.500 28.678 29.460 -0.470 0.000 1.155 310 W HN 0.336 nan 8.180 nan 0.000 0.484 311 A N 0.658 122.951 122.820 -0.879 0.000 2.019 311 A HA 0.031 4.351 4.320 0.001 0.000 0.219 311 A C 2.099 179.247 177.584 -0.726 0.000 1.164 311 A CA 2.321 53.673 52.037 -1.142 0.000 0.644 311 A CB -1.412 17.178 19.000 -0.682 0.000 0.805 311 A HN 0.564 nan 8.150 nan 0.000 0.449 312 A N -0.591 121.926 122.820 -0.505 0.000 2.067 312 A HA -0.022 4.299 4.320 0.001 0.000 0.217 312 A C 1.731 179.111 177.584 -0.340 0.000 1.156 312 A CA 1.222 53.062 52.037 -0.328 0.000 0.683 312 A CB -0.216 18.669 19.000 -0.192 0.000 0.808 312 A HN 0.569 nan 8.150 nan 0.000 0.455 313 N N -0.496 117.896 118.700 -0.514 0.000 2.227 313 N HA 0.184 4.924 4.740 0.001 0.000 0.196 313 N C 0.474 175.678 175.510 -0.509 0.000 1.142 313 N CA 0.574 53.401 53.050 -0.371 0.000 0.887 313 N CB 0.285 38.717 38.487 -0.092 0.000 1.022 313 N HN 0.347 nan 8.380 nan 0.000 0.500 314 A N 1.800 124.101 122.820 -0.865 0.000 2.492 314 A HA 0.176 4.496 4.320 0.001 0.000 0.254 314 A C 0.426 177.795 177.584 -0.357 0.000 1.091 314 A CA -0.176 51.468 52.037 -0.656 0.000 0.768 314 A CB 0.130 18.564 19.000 -0.943 0.000 1.028 314 A HN 0.127 nan 8.150 nan 0.000 0.498 315 N N 1.660 120.260 118.700 -0.166 0.000 2.444 315 N HA 0.068 4.809 4.740 0.001 0.000 0.255 315 N C 0.202 175.643 175.510 -0.116 0.000 1.255 315 N CA -0.172 52.815 53.050 -0.105 0.000 0.933 315 N CB 0.538 39.013 38.487 -0.019 0.000 1.143 315 N HN 0.722 nan 8.380 nan 0.000 0.453 316 K N 1.140 121.468 120.400 -0.120 0.000 2.504 316 K HA -0.171 4.150 4.320 0.001 0.000 0.278 316 K C -0.274 176.243 176.600 -0.139 0.000 1.025 316 K CA 0.601 56.770 56.287 -0.196 0.000 1.093 316 K CB -0.064 32.287 32.500 -0.247 0.000 0.873 316 K HN 0.620 nan 8.250 nan 0.000 0.483 317 H N 0.149 119.243 119.070 0.040 0.000 3.863 317 H HA -0.175 4.382 4.556 0.001 0.000 0.160 317 H C -0.435 174.873 175.328 -0.033 0.000 0.870 317 H CA 1.252 57.299 56.048 -0.002 0.000 1.247 317 H CB -0.871 28.935 29.762 0.073 0.000 0.921 317 H HN 0.796 nan 8.280 nan 0.000 0.421 318 E N 2.424 122.670 120.200 0.077 0.000 1.893 318 E HA 0.233 4.583 4.350 0.001 0.000 0.269 318 E C 0.312 177.050 176.600 0.229 0.000 1.129 318 E CA -0.290 56.184 56.400 0.123 0.000 0.904 318 E CB 0.430 30.204 29.700 0.123 0.000 1.077 318 E HN 0.239 nan 8.360 nan 0.000 0.407 319 R N 2.167 122.742 120.500 0.125 0.000 2.944 319 R HA -0.013 4.327 4.340 0.001 0.000 0.279 319 R C 1.566 177.868 176.300 0.003 0.000 1.048 319 R CA -0.227 55.893 56.100 0.034 0.000 1.196 319 R CB 0.374 30.589 30.300 -0.141 0.000 1.134 319 R HN 0.589 nan 8.270 nan 0.000 0.525 320 L N 0.877 121.852 121.223 -0.413 0.000 2.042 320 L HA -0.205 4.135 4.340 0.001 0.000 0.210 320 L C 2.152 178.991 176.870 -0.051 0.000 1.076 320 L CA 1.434 56.109 54.840 -0.275 0.000 0.749 320 L CB -0.197 41.599 42.059 -0.439 0.000 0.893 320 L HN 0.637 nan 8.230 nan 0.000 0.432 321 I N -0.243 120.250 120.570 -0.128 0.000 2.546 321 I HA -0.232 3.938 4.170 0.001 0.000 0.255 321 I C 2.180 178.239 176.117 -0.097 0.000 1.163 321 I CA 1.434 62.648 61.300 -0.143 0.000 1.457 321 I CB -0.231 37.707 38.000 -0.103 0.000 1.092 321 I HN 0.312 nan 8.210 nan 0.000 0.434 322 E N -0.790 119.404 120.200 -0.010 0.000 2.107 322 E HA -0.251 4.100 4.350 0.001 0.000 0.191 322 E C 1.752 178.414 176.600 0.104 0.000 0.982 322 E CA 1.221 57.641 56.400 0.033 0.000 0.809 322 E CB -0.409 29.327 29.700 0.060 0.000 0.756 322 E HN 0.649 nan 8.360 nan 0.000 0.459 323 W N 1.527 122.816 121.300 -0.020 0.000 2.335 323 W HA -0.215 4.445 4.660 0.001 0.000 0.311 323 W C 1.934 178.399 176.519 -0.092 0.000 1.213 323 W CA 1.186 58.538 57.345 0.012 0.000 1.274 323 W CB -0.574 28.991 29.460 0.174 0.000 1.148 323 W HN -0.187 nan 8.180 nan 0.000 0.498 324 V N 1.131 120.841 119.914 -0.340 0.000 2.490 324 V HA -0.288 3.833 4.120 0.001 0.000 0.250 324 V C 2.141 177.933 176.094 -0.503 0.000 1.061 324 V CA 2.265 64.134 62.300 -0.718 0.000 1.064 324 V CB -1.024 30.082 31.823 -1.196 0.000 0.670 324 V HN 0.034 nan 8.190 nan 0.000 0.461 325 D N -0.001 120.225 120.400 -0.291 0.000 2.133 325 D HA -0.216 4.425 4.640 0.001 0.000 0.195 325 D C 2.297 178.511 176.300 -0.143 0.000 0.997 325 D CA 1.732 55.627 54.000 -0.175 0.000 0.840 325 D CB -0.155 40.595 40.800 -0.084 0.000 0.947 325 D HN 0.438 nan 8.370 nan 0.000 0.452 326 R N 0.548 120.976 120.500 -0.119 0.000 2.062 326 R HA -0.010 4.330 4.340 0.001 0.000 0.226 326 R C 2.516 178.741 176.300 -0.125 0.000 1.125 326 R CA 0.911 56.969 56.100 -0.071 0.000 0.966 326 R CB -0.136 30.174 30.300 0.017 0.000 0.861 326 R HN 0.300 nan 8.270 nan 0.000 0.433 327 I N -1.992 118.432 120.570 -0.244 0.000 3.030 327 I HA 0.361 4.531 4.170 0.001 0.000 0.270 327 I C 0.673 176.655 176.117 -0.225 0.000 1.211 327 I CA 0.448 61.598 61.300 -0.251 0.000 1.479 327 I CB 0.104 37.871 38.000 -0.388 0.000 1.105 327 I HN 0.293 nan 8.210 nan 0.000 0.447 328 G N 0.455 109.084 108.800 -0.286 0.000 2.712 328 G HA2 -0.262 3.698 3.960 0.001 0.000 0.686 328 G HA3 -0.262 3.698 3.960 0.001 0.000 0.686 328 G C -0.448 174.329 174.900 -0.206 0.000 1.321 328 G CA -0.131 44.847 45.100 -0.203 0.000 0.813 328 G HN 0.436 nan 8.290 nan 0.000 0.599 329 W N 0.246 121.548 121.300 0.003 0.000 2.436 329 W HA 0.159 4.820 4.660 0.001 0.000 0.284 329 W C 2.488 179.179 176.519 0.286 0.000 1.225 329 W CA 1.207 58.637 57.345 0.141 0.000 1.271 329 W CB -0.001 29.561 29.460 0.170 0.000 1.114 329 W HN 0.819 nan 8.180 nan 0.000 0.559 330 E N 0.334 120.728 120.200 0.323 0.000 2.038 330 E HA -0.220 4.131 4.350 0.001 0.000 0.195 330 E C 2.148 178.862 176.600 0.190 0.000 1.000 330 E CA 1.403 57.928 56.400 0.208 0.000 0.803 330 E CB -0.381 29.366 29.700 0.080 0.000 0.750 330 E HN 0.040 nan 8.360 nan 0.000 0.448 331 R N -0.055 120.499 120.500 0.088 0.000 2.081 331 R HA -0.103 4.237 4.340 0.001 0.000 0.235 331 R C 2.323 178.614 176.300 -0.015 0.000 1.131 331 R CA 1.042 57.152 56.100 0.016 0.000 0.960 331 R CB -0.961 29.296 30.300 -0.072 0.000 0.856 331 R HN 0.271 nan 8.270 nan 0.000 0.436 332 F N 1.054 120.884 119.950 -0.201 0.000 2.043 332 F HA -0.272 4.256 4.527 0.001 0.000 0.297 332 F C 2.032 177.779 175.800 -0.089 0.000 1.121 332 F CA 1.618 59.432 58.000 -0.310 0.000 1.199 332 F CB -0.561 38.192 39.000 -0.412 0.000 0.968 332 F HN -0.141 nan 8.300 nan 0.000 0.478 333 F N 1.069 121.160 119.950 0.236 0.000 2.126 333 F HA -0.197 4.331 4.527 0.001 0.000 0.299 333 F C 2.421 178.242 175.800 0.035 0.000 1.096 333 F CA 1.974 60.073 58.000 0.166 0.000 1.255 333 F CB -0.863 38.308 39.000 0.286 0.000 0.997 333 F HN 0.083 nan 8.300 nan 0.000 0.479 334 E N 0.317 120.632 120.200 0.192 0.000 2.038 334 E HA -0.234 4.116 4.350 0.001 0.000 0.195 334 E C 2.200 178.821 176.600 0.035 0.000 1.000 334 E CA 1.638 58.100 56.400 0.103 0.000 0.803 334 E CB -0.551 29.200 29.700 0.085 0.000 0.750 334 E HN 0.397 nan 8.360 nan 0.000 0.448 335 L N 0.808 122.021 121.223 -0.016 0.000 2.291 335 L HA -0.078 4.262 4.340 0.001 0.000 0.214 335 L C 2.471 179.318 176.870 -0.038 0.000 1.120 335 L CA 1.238 56.085 54.840 0.011 0.000 0.799 335 L CB -0.389 41.733 42.059 0.104 0.000 0.925 335 L HN 0.256 nan 8.230 nan 0.000 0.446 336 T N -3.686 110.751 114.554 -0.196 0.000 3.107 336 T HA 0.192 4.543 4.350 0.001 0.000 0.249 336 T C 1.402 176.079 174.700 -0.038 0.000 1.096 336 T CA 0.282 62.267 62.100 -0.191 0.000 1.012 336 T CB 0.100 68.673 68.868 -0.491 0.000 0.977 336 T HN 0.377 nan 8.240 nan 0.000 0.527 337 G N 1.552 110.359 108.800 0.012 0.000 2.323 337 G HA2 -0.209 3.752 3.960 0.001 0.000 0.292 337 G HA3 -0.209 3.752 3.960 0.001 0.000 0.292 337 G C -0.208 174.781 174.900 0.147 0.000 1.040 337 G CA 0.232 45.383 45.100 0.085 0.000 0.942 337 G HN 0.635 nan 8.290 nan 0.000 0.506 338 L N -0.773 120.553 121.223 0.172 0.000 2.330 338 L HA 0.606 4.947 4.340 0.001 0.000 0.271 338 L C 0.519 177.637 176.870 0.414 0.000 1.013 338 L CA -0.944 54.054 54.840 0.263 0.000 0.816 338 L CB 1.922 44.106 42.059 0.208 0.000 1.287 338 L HN 0.319 nan 8.230 nan 0.000 0.435 339 E N 1.721 122.122 120.200 0.334 0.000 2.216 339 E HA 0.223 4.574 4.350 0.001 0.000 0.279 339 E C -1.577 175.169 176.600 0.244 0.000 0.997 339 E CA -0.641 55.922 56.400 0.271 0.000 0.817 339 E CB 1.420 31.218 29.700 0.163 0.000 1.096 339 E HN 0.366 nan 8.360 nan 0.000 0.393 340 F N 4.087 123.964 119.950 -0.122 0.000 2.411 340 F HA 0.272 4.799 4.527 0.001 0.000 0.350 340 F C -0.003 175.721 175.800 -0.128 0.000 1.114 340 F CA -0.004 57.784 58.000 -0.353 0.000 1.135 340 F CB 0.911 39.461 39.000 -0.750 0.000 1.120 340 F HN 0.435 nan 8.300 nan 0.000 0.495 341 T N 1.393 115.678 114.554 -0.447 0.000 2.831 341 T HA 0.254 4.604 4.350 0.001 0.000 0.287 341 T C 0.466 174.925 174.700 -0.400 0.000 1.070 341 T CA -0.366 61.619 62.100 -0.192 0.000 1.010 341 T CB 1.497 70.411 68.868 0.076 0.000 1.264 341 T HN 0.548 nan 8.240 nan 0.000 0.532 342 Q N 0.182 119.835 119.800 -0.245 0.000 2.291 342 Q HA -0.110 4.230 4.340 0.001 0.000 0.206 342 Q C 1.419 177.227 176.000 -0.320 0.000 0.976 342 Q CA 2.072 57.717 55.803 -0.262 0.000 0.875 342 Q CB -1.336 27.273 28.738 -0.214 0.000 0.927 342 Q HN 0.913 nan 8.270 nan 0.000 0.450 343 H N 0.713 119.665 119.070 -0.196 0.000 2.390 343 H HA -0.071 4.486 4.556 0.001 0.000 0.298 343 H C 1.428 176.625 175.328 -0.218 0.000 1.106 343 H CA 1.662 57.614 56.048 -0.159 0.000 1.297 343 H CB -0.201 29.489 29.762 -0.121 0.000 1.375 343 H HN 0.194 nan 8.280 nan 0.000 0.509 344 L N 0.707 121.759 121.223 -0.285 0.000 2.610 344 L HA 0.051 4.392 4.340 0.001 0.000 0.232 344 L C 0.185 176.903 176.870 -0.253 0.000 1.149 344 L CA 0.122 54.743 54.840 -0.364 0.000 0.872 344 L CB -0.175 41.462 42.059 -0.703 0.000 0.992 344 L HN 0.227 nan 8.230 nan 0.000 0.447 345 I N 0.649 121.108 120.570 -0.185 0.000 2.308 345 I HA 0.028 4.198 4.170 0.001 0.000 0.293 345 I C 0.274 176.368 176.117 -0.037 0.000 1.078 345 I CA -0.428 60.846 61.300 -0.044 0.000 1.292 345 I CB 0.355 38.357 38.000 0.003 0.000 1.423 345 I HN -0.059 nan 8.210 nan 0.000 0.493 346 D N 6.433 126.819 120.400 -0.023 0.000 2.586 346 D HA -0.098 4.543 4.640 0.001 0.000 0.234 346 D C 0.387 176.693 176.300 0.010 0.000 1.132 346 D CA 0.547 54.545 54.000 -0.004 0.000 0.860 346 D CB 0.694 41.495 40.800 0.001 0.000 1.159 346 D HN 0.596 nan 8.370 nan 0.000 0.490 347 D N 2.079 122.494 120.400 0.025 0.000 2.527 347 D HA -0.067 4.574 4.640 0.001 0.000 0.224 347 D C 0.064 176.392 176.300 0.045 0.000 1.217 347 D CA -0.501 53.509 54.000 0.017 0.000 0.819 347 D CB -1.015 39.781 40.800 -0.006 0.000 1.061 347 D HN 0.270 nan 8.370 nan 0.000 0.515 348 Y N 2.096 122.363 120.300 -0.055 0.000 2.680 348 Y HA 0.191 4.741 4.550 0.001 0.000 0.356 348 Y C 1.581 177.445 175.900 -0.059 0.000 1.122 348 Y CA -0.323 57.740 58.100 -0.062 0.000 1.509 348 Y CB 0.579 39.002 38.460 -0.062 0.000 1.245 348 Y HN -0.192 nan 8.280 nan 0.000 0.513 349 R N 4.044 124.399 120.500 -0.241 0.000 2.119 349 R HA -0.065 4.275 4.340 0.001 0.000 0.222 349 R C 1.860 178.029 176.300 -0.218 0.000 1.088 349 R CA 1.593 57.585 56.100 -0.181 0.000 0.984 349 R CB -0.424 29.781 30.300 -0.158 0.000 0.884 349 R HN 0.887 nan 8.270 nan 0.000 0.447 350 I N 0.603 120.950 120.570 -0.373 0.000 2.394 350 I HA -0.128 4.042 4.170 0.001 0.000 0.251 350 I C -0.270 175.733 176.117 -0.190 0.000 1.136 350 I CA 0.864 61.994 61.300 -0.284 0.000 1.425 350 I CB -0.069 37.726 38.000 -0.342 0.000 1.079 350 I HN 0.119 nan 8.210 nan 0.000 0.425 351 T N 4.458 118.930 114.554 -0.136 0.000 2.888 351 T HA 0.164 4.514 4.350 0.001 0.000 0.301 351 T C -2.130 172.468 174.700 -0.169 0.000 1.001 351 T CA -0.832 61.211 62.100 -0.096 0.000 1.147 351 T CB 0.357 69.243 68.868 0.030 0.000 0.931 351 T HN 0.248 nan 8.240 nan 0.000 0.541 352 P HA 0.185 nan 4.420 nan 0.000 0.290 352 P C 0.266 177.332 177.300 -0.389 0.000 1.276 352 P CA -0.734 62.070 63.100 -0.492 0.000 0.808 352 P CB 0.882 31.868 31.700 -1.190 0.000 0.966 353 Y N 3.536 123.657 120.300 -0.299 0.000 2.139 353 Y HA -0.322 4.228 4.550 0.001 0.000 0.282 353 Y C 2.068 177.863 175.900 -0.175 0.000 1.179 353 Y CA 2.103 60.097 58.100 -0.176 0.000 1.161 353 Y CB -0.782 37.629 38.460 -0.082 0.000 0.970 353 Y HN 0.324 nan 8.280 nan 0.000 0.511 354 F N -1.705 118.252 119.950 0.011 0.000 2.307 354 F HA -0.239 4.288 4.527 0.001 0.000 0.301 354 F C 1.977 177.431 175.800 -0.576 0.000 1.076 354 F CA 1.133 59.027 58.000 -0.176 0.000 1.383 354 F CB -1.980 36.965 39.000 -0.092 0.000 1.055 354 F HN 0.169 nan 8.300 nan 0.000 0.526 355 Y N 2.579 122.507 120.300 -0.619 0.000 2.274 355 Y HA -0.136 4.414 4.550 0.001 0.000 0.290 355 Y C 2.661 178.337 175.900 -0.373 0.000 1.145 355 Y CA 1.042 58.783 58.100 -0.598 0.000 1.203 355 Y CB -1.033 37.187 38.460 -0.400 0.000 0.984 355 Y HN 0.277 nan 8.280 nan 0.000 0.533 356 S N -0.746 114.620 115.700 -0.556 0.000 2.469 356 S HA -0.162 4.308 4.470 0.001 0.000 0.238 356 S C 1.425 175.790 174.600 -0.392 0.000 0.998 356 S CA 1.450 59.302 58.200 -0.579 0.000 0.957 356 S CB -0.425 62.349 63.200 -0.709 0.000 0.764 356 S HN 0.699 nan 8.310 nan 0.000 0.514 357 E N -0.444 119.606 120.200 -0.251 0.000 2.489 357 E HA 0.266 4.617 4.350 0.001 0.000 0.204 357 E C -0.699 176.044 176.600 0.239 0.000 1.006 357 E CA -0.395 56.008 56.400 0.005 0.000 0.936 357 E CB 0.261 30.031 29.700 0.117 0.000 1.002 357 E HN 0.420 nan 8.360 nan 0.000 0.488 358 F N 1.421 121.338 119.950 -0.055 0.000 2.389 358 F HA 0.266 4.793 4.527 0.001 0.000 0.337 358 F C 0.925 176.690 175.800 -0.058 0.000 1.112 358 F CA -1.151 56.846 58.000 -0.005 0.000 1.192 358 F CB 0.456 39.530 39.000 0.123 0.000 1.185 358 F HN -0.223 nan 8.300 nan 0.000 0.552 359 R N 2.190 122.775 120.500 0.141 0.000 2.308 359 R HA 0.504 4.844 4.340 0.001 0.000 0.325 359 R C -0.528 175.829 176.300 0.095 0.000 1.161 359 R CA -0.252 55.892 56.100 0.073 0.000 1.022 359 R CB -0.017 30.311 30.300 0.047 0.000 1.091 359 R HN 0.676 nan 8.270 nan 0.000 0.497 360 A N 3.532 126.393 122.820 0.068 0.000 3.126 360 A HA 0.275 4.595 4.320 0.001 0.000 0.268 360 A C -0.426 177.203 177.584 0.074 0.000 1.605 360 A CA -0.075 52.026 52.037 0.107 0.000 1.305 360 A CB 0.133 19.192 19.000 0.098 0.000 1.160 360 A HN 0.591 nan 8.150 nan 0.000 0.609 361 S N -0.602 115.148 115.700 0.084 0.000 2.608 361 S HA 0.309 4.779 4.470 0.001 0.000 0.285 361 S C 0.533 175.188 174.600 0.092 0.000 1.108 361 S CA 0.281 58.516 58.200 0.059 0.000 0.858 361 S CB 0.425 63.643 63.200 0.029 0.000 1.077 361 S HN 1.066 nan 8.310 nan 0.000 0.450 362 T N 0.771 115.340 114.554 0.025 0.000 3.129 362 T HA 0.255 4.605 4.350 0.001 0.000 0.251 362 T C 0.328 174.832 174.700 -0.326 0.000 1.117 362 T CA 0.164 62.237 62.100 -0.044 0.000 1.034 362 T CB -0.330 68.485 68.868 -0.087 0.000 0.968 362 T HN 0.580 nan 8.240 nan 0.000 0.526 363 Q N 1.758 121.453 119.800 -0.176 0.000 2.323 363 Q HA 0.538 4.878 4.340 0.001 0.000 0.257 363 Q C -1.072 174.846 176.000 -0.136 0.000 1.022 363 Q CA -0.486 55.170 55.803 -0.246 0.000 0.919 363 Q CB 0.127 28.791 28.738 -0.123 0.000 1.220 363 Q HN 0.741 nan 8.270 nan 0.000 0.427 364 F N -1.208 118.599 119.950 -0.238 0.000 2.703 364 F HA 0.487 5.015 4.527 0.001 0.000 0.308 364 F C -1.200 174.358 175.800 -0.403 0.000 1.126 364 F CA -1.551 56.282 58.000 -0.280 0.000 0.959 364 F CB 1.042 39.866 39.000 -0.292 0.000 1.297 364 F HN 0.023 nan 8.300 nan 0.000 0.441 365 K N 1.778 122.139 120.400 -0.064 0.000 2.174 365 K HA 0.272 4.593 4.320 0.001 0.000 0.275 365 K C -0.868 175.692 176.600 -0.068 0.000 1.015 365 K CA -0.476 55.739 56.287 -0.120 0.000 0.933 365 K CB 1.168 33.665 32.500 -0.005 0.000 1.025 365 K HN 0.687 nan 8.250 nan 0.000 0.463 366 W N 0.000 121.395 121.300 0.159 0.000 2.388 366 W HA 0.000 4.660 4.660 0.000 0.000 0.303 366 W CA 0.000 57.427 57.345 0.136 0.000 1.226 366 W CB 0.000 29.515 29.460 0.092 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535