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 2wmg_1_A DATA FIRST_RESID 35 DATA SEQUENCE VQMRTTINNE SPLLLSPLYG NDNGNGLWWG NTLKGAWEAI PEDVKPYAAI DATA SEQUENCE ELHPAKVCKP TSCIPRDTKE LREWYVKMLE EAQSLNIPVF LVIMSAGERN DATA SEQUENCE TVPPEWLDEQ FQKYSVLKGV LNIANYWIYN NQLAPHSAKY LEVCAKYGAH DATA SEQUENCE FIWHDHEKWF WETIMNDPTF FEASQKYHKN LVLATKNTPI RDDAGTDSIV DATA SEQUENCE SGFWLSGLCD NWGSSTDTWK WWEKHYTNTF ETGRARDMRS YASEPESMIA DATA SEQUENCE MEMMNVYTGG GTVYNFECAA YTFMTNDVPT PAFTKGIIPF FRHAIQNPAP DATA SEQUENCE SKEEVVNRTK AVFWNGEGRI SSLNGFYQGL YSNDETMPLY NNGRYHILPV DATA SEQUENCE IHEKIDKEKI SSIFPNAKIL TKNSEELSSK VNYLNSLYPK LYEGDGYAQR DATA SEQUENCE VGNSWYIYNS NANINKNQQV MLPMYTNNTK SLSLDLTPHT YAVVKENPNN DATA SEQUENCE LHILLNNYRT DKTAMWALSG NFDASKSWKK EELELANWIS KNYSINPVDN DATA SEQUENCE DFRTTTLTLK GHXXHKPQIN ISGDKNHYTY TENWDENTHV YTITVNHNGM DATA SEQUENCE VEMKI 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 176.063 176.094 -0.052 0.000 1.182 35 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 35 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 36 Q N 5.704 125.482 119.800 -0.037 0.000 2.288 36 Q HA 0.477 4.820 4.340 0.005 0.000 0.254 36 Q C -0.101 175.882 176.000 -0.027 0.000 0.932 36 Q CA -0.766 55.024 55.803 -0.021 0.000 0.902 36 Q CB 1.195 29.929 28.738 -0.006 0.000 1.203 36 Q HN 0.758 nan 8.270 nan 0.000 0.415 37 M N 3.026 122.620 119.600 -0.011 0.000 2.249 37 M HA -0.007 4.475 4.480 0.005 0.000 0.340 37 M C 0.940 177.256 176.300 0.026 0.000 1.166 37 M CA 1.077 56.375 55.300 -0.004 0.000 1.115 37 M CB 0.025 32.656 32.600 0.051 0.000 1.606 37 M HN 0.694 nan 8.290 nan 0.000 0.448 38 R N 0.481 120.994 120.500 0.021 0.000 2.236 38 R HA 0.055 4.398 4.340 0.005 0.000 0.208 38 R C -0.041 176.319 176.300 0.100 0.000 1.036 38 R CA 0.771 56.892 56.100 0.036 0.000 1.001 38 R CB 0.069 30.364 30.300 -0.007 0.000 0.896 38 R HN 0.644 nan 8.270 nan 0.000 0.464 39 T N 0.027 114.699 114.554 0.196 0.000 2.952 39 T HA 0.184 4.537 4.350 0.005 0.000 0.305 39 T C -0.660 174.200 174.700 0.268 0.000 1.064 39 T CA -0.574 61.672 62.100 0.243 0.000 1.008 39 T CB 2.761 71.832 68.868 0.339 0.000 1.078 39 T HN -0.204 nan 8.240 nan 0.000 0.459 40 T N 3.654 118.323 114.554 0.191 0.000 2.728 40 T HA 0.543 4.896 4.350 0.005 0.000 0.296 40 T C -0.087 174.724 174.700 0.185 0.000 0.940 40 T CA -0.259 61.950 62.100 0.183 0.000 1.013 40 T CB -0.238 68.711 68.868 0.135 0.000 0.912 40 T HN 0.400 nan 8.240 nan 0.000 0.484 41 I N 5.189 125.865 120.570 0.176 0.000 2.439 41 I HA 0.431 4.604 4.170 0.005 0.000 0.283 41 I C -0.342 175.854 176.117 0.130 0.000 1.023 41 I CA -0.806 60.565 61.300 0.118 0.000 1.100 41 I CB 1.269 39.247 38.000 -0.036 0.000 1.238 41 I HN 0.690 nan 8.210 nan 0.000 0.445 42 N N 3.132 121.907 118.700 0.124 0.000 3.308 42 N HA 0.185 4.928 4.740 0.005 0.000 0.276 42 N C 0.255 175.811 175.510 0.078 0.000 1.533 42 N CA -0.888 52.232 53.050 0.117 0.000 0.878 42 N CB 0.024 38.595 38.487 0.140 0.000 1.566 42 N HN 0.323 nan 8.380 nan 0.000 0.546 43 N N -0.169 118.572 118.700 0.068 0.000 2.272 43 N HA -0.194 4.549 4.740 0.005 0.000 0.185 43 N C 0.384 175.900 175.510 0.011 0.000 1.014 43 N CA 1.561 54.622 53.050 0.019 0.000 0.870 43 N CB -0.345 38.154 38.487 0.020 0.000 0.975 43 N HN 0.767 nan 8.380 nan 0.000 0.433 44 E N -0.720 119.504 120.200 0.041 0.000 2.442 44 E HA 0.058 4.411 4.350 0.005 0.000 0.195 44 E C -0.143 176.502 176.600 0.076 0.000 1.030 44 E CA 0.228 56.648 56.400 0.033 0.000 0.869 44 E CB 0.180 29.913 29.700 0.056 0.000 0.857 44 E HN 0.246 nan 8.360 nan 0.000 0.505 45 S N 1.391 117.170 115.700 0.132 0.000 2.317 45 S HA 0.221 4.694 4.470 0.005 0.000 0.144 45 S C -2.725 172.037 174.600 0.269 0.000 1.660 45 S CA -1.607 56.770 58.200 0.294 0.000 1.273 45 S CB 0.450 63.836 63.200 0.309 0.000 1.330 45 S HN -0.096 nan 8.310 nan 0.000 0.395 46 P HA 0.392 nan 4.420 nan 0.000 0.277 46 P C -0.929 176.682 177.300 0.518 0.000 1.271 46 P CA -0.736 62.528 63.100 0.274 0.000 0.795 46 P CB 0.777 32.613 31.700 0.226 0.000 1.101 47 L N 0.983 122.512 121.223 0.510 0.000 2.385 47 L HA 0.513 4.856 4.340 0.005 0.000 0.273 47 L C -1.222 175.816 176.870 0.279 0.000 0.990 47 L CA -0.911 54.176 54.840 0.412 0.000 0.821 47 L CB 1.417 43.574 42.059 0.165 0.000 1.279 47 L HN 0.149 nan 8.230 nan 0.000 0.412 48 L N 5.785 126.976 121.223 -0.054 0.000 2.280 48 L HA 0.586 4.929 4.340 0.005 0.000 0.287 48 L C -1.367 175.472 176.870 -0.052 0.000 1.023 48 L CA -0.043 54.593 54.840 -0.340 0.000 0.819 48 L CB 1.066 42.473 42.059 -1.086 0.000 1.212 48 L HN 0.573 nan 8.230 nan 0.000 0.420 49 L N 4.524 125.753 121.223 0.009 0.000 2.289 49 L HA 0.575 4.918 4.340 0.005 0.000 0.285 49 L C -0.086 176.791 176.870 0.011 0.000 1.049 49 L CA -0.247 54.599 54.840 0.010 0.000 0.804 49 L CB 1.558 43.597 42.059 -0.033 0.000 1.195 49 L HN 0.631 nan 8.230 nan 0.000 0.428 50 S N 3.770 119.402 115.700 -0.114 0.000 2.605 50 S HA 0.558 5.031 4.470 0.005 0.000 0.308 50 S C -2.603 171.830 174.600 -0.278 0.000 1.113 50 S CA -1.124 56.766 58.200 -0.516 0.000 1.049 50 S CB 2.004 64.496 63.200 -1.180 0.000 1.001 50 S HN 0.346 nan 8.310 nan 0.000 0.480 51 P HA 0.575 nan 4.420 nan 0.000 0.293 51 P C -1.241 176.378 177.300 0.531 0.000 1.291 51 P CA -0.711 62.559 63.100 0.283 0.000 0.867 51 P CB 1.017 32.994 31.700 0.461 0.000 1.074 52 L N 2.587 124.110 121.223 0.501 0.000 2.354 52 L HA 0.509 4.852 4.340 0.005 0.000 0.269 52 L C -0.561 176.650 176.870 0.569 0.000 1.005 52 L CA -0.940 54.262 54.840 0.604 0.000 0.819 52 L CB 1.700 44.031 42.059 0.453 0.000 1.311 52 L HN 0.370 nan 8.230 nan 0.000 0.423 53 Y N 0.100 120.693 120.300 0.488 0.000 2.350 53 Y HA 0.435 4.988 4.550 0.004 0.000 0.338 53 Y C 0.886 176.898 175.900 0.186 0.000 0.961 53 Y CA -0.754 57.533 58.100 0.313 0.000 1.100 53 Y CB 2.184 40.836 38.460 0.321 0.000 1.179 53 Y HN 0.633 nan 8.280 nan 0.000 0.454 54 G N 2.681 111.441 108.800 -0.067 0.000 2.305 54 G HA2 0.003 3.966 3.960 0.005 0.000 0.243 54 G HA3 0.003 3.966 3.960 0.005 0.000 0.243 54 G C -0.436 174.318 174.900 -0.242 0.000 1.288 54 G CA -0.165 44.721 45.100 -0.355 0.000 0.901 54 G HN 0.560 nan 8.290 nan 0.000 0.516 55 N N 0.482 119.164 118.700 -0.030 0.000 2.405 55 N HA 0.213 4.956 4.740 0.005 0.000 0.299 55 N C 0.284 175.739 175.510 -0.092 0.000 1.075 55 N CA -1.087 51.948 53.050 -0.025 0.000 0.884 55 N CB 1.609 40.238 38.487 0.235 0.000 1.194 55 N HN 0.461 nan 8.380 nan 0.000 0.491 56 D N 1.098 121.407 120.400 -0.152 0.000 2.519 56 D HA 0.111 4.754 4.640 0.005 0.000 0.238 56 D C -0.448 175.832 176.300 -0.035 0.000 1.192 56 D CA 0.111 54.033 54.000 -0.130 0.000 0.835 56 D CB -0.653 40.036 40.800 -0.185 0.000 0.975 56 D HN 0.454 nan 8.370 nan 0.000 0.490 57 N N -1.056 117.660 118.700 0.027 0.000 3.127 57 N HA 0.366 5.109 4.740 0.005 0.000 0.239 57 N C 0.270 175.837 175.510 0.095 0.000 1.407 57 N CA 0.032 53.117 53.050 0.058 0.000 0.891 57 N CB 1.471 39.999 38.487 0.069 0.000 1.447 57 N HN 0.154 nan 8.380 nan 0.000 0.507 58 G N 2.098 110.948 108.800 0.083 0.000 2.566 58 G HA2 -0.390 3.572 3.960 0.005 0.000 0.280 58 G HA3 -0.390 3.572 3.960 0.005 0.000 0.280 58 G C 0.481 175.435 174.900 0.091 0.000 1.225 58 G CA 0.802 45.954 45.100 0.086 0.000 0.966 58 G HN 0.965 nan 8.290 nan 0.000 0.560 59 N N 1.249 120.007 118.700 0.096 0.000 2.571 59 N HA 0.332 5.074 4.740 0.005 0.000 0.189 59 N C 1.668 177.260 175.510 0.136 0.000 1.154 59 N CA 1.179 54.286 53.050 0.096 0.000 0.907 59 N CB 0.038 38.575 38.487 0.083 0.000 0.977 59 N HN 2.288 nan 8.380 nan 0.000 0.449 60 G N -0.392 108.518 108.800 0.184 0.000 2.176 60 G HA2 -0.217 3.746 3.960 0.005 0.000 0.232 60 G HA3 -0.217 3.746 3.960 0.005 0.000 0.232 60 G C -0.265 174.874 174.900 0.399 0.000 0.986 60 G CA 0.268 45.545 45.100 0.296 0.000 0.643 60 G HN 0.253 nan 8.290 nan 0.000 0.522 61 L N -0.601 120.809 121.223 0.313 0.000 2.370 61 L HA 0.649 4.992 4.340 0.005 0.000 0.266 61 L C 0.321 177.402 176.870 0.352 0.000 1.002 61 L CA -1.271 53.787 54.840 0.362 0.000 0.818 61 L CB 1.848 44.112 42.059 0.342 0.000 1.325 61 L HN 0.238 nan 8.230 nan 0.000 0.418 62 W N 2.312 123.689 121.300 0.127 0.000 2.332 62 W HA 0.112 4.775 4.660 0.005 0.000 0.351 62 W C -0.304 176.299 176.519 0.141 0.000 1.195 62 W CA -0.055 57.275 57.345 -0.026 0.000 1.334 62 W CB 1.328 30.621 29.460 -0.278 0.000 1.206 62 W HN 0.583 nan 8.180 nan 0.000 0.637 63 W N 1.788 122.734 121.300 -0.589 0.000 3.834 63 W HA -0.217 4.446 4.660 0.004 0.000 0.320 63 W C 1.302 177.687 176.519 -0.223 0.000 1.201 63 W CA 1.573 58.655 57.345 -0.437 0.000 0.701 63 W CB -2.260 27.084 29.460 -0.194 0.000 2.264 63 W HN 0.954 nan 8.180 nan 0.000 1.413 64 G N -0.143 108.641 108.800 -0.026 0.000 2.168 64 G HA2 -0.346 3.617 3.960 0.005 0.000 0.257 64 G HA3 -0.346 3.617 3.960 0.005 0.000 0.257 64 G C 0.355 175.281 174.900 0.044 0.000 0.997 64 G CA 0.546 45.646 45.100 0.001 0.000 0.708 64 G HN 0.298 nan 8.290 nan 0.000 0.520 65 N N 0.428 119.191 118.700 0.106 0.000 2.495 65 N HA 0.687 5.430 4.740 0.005 0.000 0.280 65 N C 0.460 176.040 175.510 0.117 0.000 1.168 65 N CA 0.588 53.697 53.050 0.098 0.000 0.978 65 N CB 1.433 40.003 38.487 0.138 0.000 1.191 65 N HN 0.539 nan 8.380 nan 0.000 0.497 66 T N -2.249 112.361 114.554 0.093 0.000 2.916 66 T HA 0.321 4.673 4.350 0.005 0.000 0.292 66 T C 0.995 175.768 174.700 0.121 0.000 1.055 66 T CA -0.745 61.415 62.100 0.099 0.000 1.009 66 T CB 1.401 70.309 68.868 0.068 0.000 1.118 66 T HN 0.140 nan 8.240 nan 0.000 0.497 67 L N 1.400 122.690 121.223 0.111 0.000 2.017 67 L HA 0.106 4.449 4.340 0.005 0.000 0.208 67 L C 2.581 179.536 176.870 0.142 0.000 1.073 67 L CA 1.955 56.864 54.840 0.116 0.000 0.745 67 L CB -0.949 41.135 42.059 0.041 0.000 0.894 67 L HN 0.928 nan 8.230 nan 0.000 0.432 68 K N -1.035 119.433 120.400 0.113 0.000 2.032 68 K HA -0.155 4.167 4.320 0.005 0.000 0.209 68 K C 1.980 178.675 176.600 0.158 0.000 1.048 68 K CA 1.529 57.899 56.287 0.139 0.000 0.927 68 K CB -0.678 31.878 32.500 0.093 0.000 0.712 68 K HN 0.481 nan 8.250 nan 0.000 0.441 69 G N 0.158 109.022 108.800 0.105 0.000 2.422 69 G HA2 -0.266 3.696 3.960 0.005 0.000 0.218 69 G HA3 -0.266 3.696 3.960 0.005 0.000 0.218 69 G C 1.532 176.480 174.900 0.080 0.000 1.146 69 G CA 0.939 46.078 45.100 0.064 0.000 0.769 69 G HN 0.455 nan 8.290 nan 0.000 0.547 70 A N 0.099 123.014 122.820 0.160 0.000 1.877 70 A HA -0.096 4.227 4.320 0.005 0.000 0.216 70 A C 2.240 180.086 177.584 0.437 0.000 1.186 70 A CA 1.457 53.679 52.037 0.309 0.000 0.620 70 A CB -0.816 18.441 19.000 0.429 0.000 0.822 70 A HN 0.597 nan 8.150 nan 0.000 0.443 71 W N 0.537 121.925 121.300 0.145 0.000 2.436 71 W HA -0.106 4.556 4.660 0.003 0.000 0.284 71 W C 1.803 178.391 176.519 0.115 0.000 1.225 71 W CA 1.272 58.696 57.345 0.132 0.000 1.271 71 W CB 0.068 29.586 29.460 0.096 0.000 1.114 71 W HN 0.521 nan 8.180 nan 0.000 0.559 72 E N 0.129 120.419 120.200 0.151 0.000 2.268 72 E HA -0.156 4.197 4.350 0.005 0.000 0.195 72 E C 2.201 178.803 176.600 0.002 0.000 0.995 72 E CA 0.927 57.340 56.400 0.022 0.000 0.836 72 E CB -0.192 29.533 29.700 0.043 0.000 0.763 72 E HN 0.189 nan 8.360 nan 0.000 0.491 73 A N 1.062 123.917 122.820 0.058 0.000 2.066 73 A HA -0.050 4.273 4.320 0.005 0.000 0.218 73 A C 0.988 178.694 177.584 0.202 0.000 1.157 73 A CA 0.378 52.473 52.037 0.096 0.000 0.670 73 A CB -0.034 18.980 19.000 0.023 0.000 0.804 73 A HN 0.046 nan 8.150 nan 0.000 0.453 74 I N 1.194 121.818 120.570 0.091 0.000 2.379 74 I HA 0.232 4.405 4.170 0.005 0.000 0.290 74 I C -2.554 173.500 176.117 -0.105 0.000 1.063 74 I CA -3.020 58.297 61.300 0.028 0.000 1.351 74 I CB 0.068 37.941 38.000 -0.213 0.000 1.410 74 I HN -0.043 nan 8.210 nan 0.000 0.505 75 P HA 0.077 nan 4.420 nan 0.000 0.270 75 P C 0.782 178.030 177.300 -0.087 0.000 1.223 75 P CA -0.184 62.883 63.100 -0.055 0.000 0.785 75 P CB 0.917 32.598 31.700 -0.032 0.000 0.923 76 E N 1.456 121.611 120.200 -0.076 0.000 2.153 76 E HA -0.172 4.181 4.350 0.005 0.000 0.194 76 E C 1.253 177.845 176.600 -0.015 0.000 0.988 76 E CA 1.347 57.703 56.400 -0.072 0.000 0.811 76 E CB -0.564 29.107 29.700 -0.048 0.000 0.746 76 E HN 0.616 nan 8.360 nan 0.000 0.466 77 D N 0.159 120.570 120.400 0.019 0.000 2.312 77 D HA -0.079 4.564 4.640 0.005 0.000 0.211 77 D C 1.791 178.201 176.300 0.183 0.000 0.964 77 D CA 0.423 54.471 54.000 0.080 0.000 0.877 77 D CB -0.153 40.675 40.800 0.046 0.000 0.924 77 D HN 0.060 nan 8.370 nan 0.000 0.515 78 V N 0.476 120.480 119.914 0.151 0.000 2.825 78 V HA -0.076 4.047 4.120 0.005 0.000 0.246 78 V C 2.466 178.724 176.094 0.272 0.000 1.068 78 V CA 0.622 63.094 62.300 0.287 0.000 1.088 78 V CB -0.336 31.617 31.823 0.216 0.000 0.733 78 V HN 0.042 nan 8.190 nan 0.000 0.468 79 K N 0.577 120.999 120.400 0.038 0.000 2.107 79 K HA -0.215 4.107 4.320 0.005 0.000 0.211 79 K C -0.365 176.331 176.600 0.160 0.000 1.049 79 K CA 2.180 58.435 56.287 -0.053 0.000 0.927 79 K CB -1.322 30.999 32.500 -0.298 0.000 0.714 79 K HN 0.441 nan 8.250 nan 0.000 0.452 80 P HA -0.135 nan 4.420 nan 0.000 0.228 80 P C -0.067 177.029 177.300 -0.340 0.000 1.151 80 P CA 1.239 64.204 63.100 -0.225 0.000 0.770 80 P CB 0.065 31.449 31.700 -0.527 0.000 0.786 81 Y N -1.935 118.529 120.300 0.274 0.000 2.719 81 Y HA 0.591 5.144 4.550 0.005 0.000 0.251 81 Y C 0.750 176.874 175.900 0.372 0.000 1.159 81 Y CA -0.692 57.618 58.100 0.349 0.000 1.166 81 Y CB 0.189 38.900 38.460 0.419 0.000 1.219 81 Y HN -0.165 nan 8.280 nan 0.000 0.551 82 A N 0.549 123.627 122.820 0.431 0.000 2.469 82 A HA 0.986 5.309 4.320 0.005 0.000 0.299 82 A C -0.829 177.039 177.584 0.473 0.000 1.098 82 A CA -0.214 52.059 52.037 0.393 0.000 0.737 82 A CB 1.329 20.547 19.000 0.364 0.000 1.312 82 A HN 0.218 nan 8.150 nan 0.000 0.414 83 A N 0.496 123.545 122.820 0.380 0.000 2.602 83 A HA 0.726 5.048 4.320 0.005 0.000 0.290 83 A C -1.470 176.268 177.584 0.256 0.000 1.114 83 A CA -0.465 51.763 52.037 0.318 0.000 0.683 83 A CB 0.834 20.105 19.000 0.452 0.000 1.281 83 A HN 0.704 nan 8.150 nan 0.000 0.416 84 I N 1.408 122.086 120.570 0.179 0.000 2.359 84 I HA 0.346 4.519 4.170 0.005 0.000 0.294 84 I C 0.446 176.682 176.117 0.199 0.000 0.987 84 I CA -0.107 61.291 61.300 0.163 0.000 1.225 84 I CB 1.253 39.332 38.000 0.131 0.000 1.366 84 I HN 0.900 nan 8.210 nan 0.000 0.466 85 E N 6.976 127.283 120.200 0.179 0.000 2.227 85 E HA 0.399 4.751 4.350 0.005 0.000 0.282 85 E C -1.438 175.288 176.600 0.211 0.000 1.015 85 E CA -0.542 55.975 56.400 0.195 0.000 0.823 85 E CB 1.080 30.870 29.700 0.150 0.000 1.081 85 E HN 0.506 nan 8.360 nan 0.000 0.396 86 L N 5.374 126.729 121.223 0.220 0.000 2.283 86 L HA 0.235 4.578 4.340 0.005 0.000 0.281 86 L C -0.105 176.984 176.870 0.364 0.000 1.033 86 L CA -0.683 54.355 54.840 0.329 0.000 0.848 86 L CB 0.777 42.986 42.059 0.250 0.000 1.226 86 L HN 0.520 nan 8.230 nan 0.000 0.429 87 H N 5.867 124.982 119.070 0.075 0.000 2.552 87 H HA 0.269 4.827 4.556 0.004 0.000 0.311 87 H C -1.886 173.206 175.328 -0.394 0.000 1.071 87 H CA -2.163 53.755 56.048 -0.216 0.000 1.307 87 H CB 2.121 31.436 29.762 -0.745 0.000 1.416 87 H HN 0.314 nan 8.280 nan 0.000 0.464 88 P HA -0.132 nan 4.420 nan 0.000 0.218 88 P C 0.855 177.671 177.300 -0.807 0.000 1.149 88 P CA 1.902 64.337 63.100 -1.108 0.000 0.817 88 P CB 0.447 31.655 31.700 -0.819 0.000 0.785 89 A N 0.631 123.238 122.820 -0.355 0.000 5.175 89 A HA -0.370 3.953 4.320 0.005 0.000 0.332 89 A C 1.715 178.844 177.584 -0.759 0.000 1.800 89 A CA 2.551 54.221 52.037 -0.612 0.000 0.707 89 A CB -2.353 16.249 19.000 -0.664 0.000 1.405 89 A HN 0.238 nan 8.150 nan 0.000 0.388 90 K N -0.169 119.703 120.400 -0.880 0.000 2.439 90 K HA 0.173 4.496 4.320 0.005 0.000 0.197 90 K C 1.628 177.899 176.600 -0.549 0.000 1.041 90 K CA 1.039 56.870 56.287 -0.760 0.000 0.970 90 K CB -0.216 31.834 32.500 -0.751 0.000 0.773 90 K HN 0.445 nan 8.250 nan 0.000 0.479 91 V N 1.181 120.728 119.914 -0.612 0.000 2.809 91 V HA -0.162 3.961 4.120 0.005 0.000 0.256 91 V C 1.137 176.974 176.094 -0.427 0.000 1.080 91 V CA 0.617 62.591 62.300 -0.544 0.000 1.102 91 V CB -0.580 30.744 31.823 -0.831 0.000 0.705 91 V HN 0.315 nan 8.190 nan 0.000 0.475 92 C N 2.105 121.147 119.300 -0.430 0.000 2.637 92 C HA 0.428 4.891 4.460 0.005 0.000 0.418 92 C C 0.465 175.303 174.990 -0.253 0.000 1.319 92 C CA -0.573 58.257 59.018 -0.313 0.000 1.949 92 C CB -0.657 26.918 27.740 -0.275 0.000 2.639 92 C HN 0.324 nan 8.230 nan 0.000 0.594 93 K N 3.372 123.658 120.400 -0.190 0.000 2.498 93 K HA 0.363 4.686 4.320 0.005 0.000 0.254 93 K C -1.871 174.663 176.600 -0.110 0.000 0.933 93 K CA -1.653 54.546 56.287 -0.147 0.000 0.806 93 K CB 1.861 34.280 32.500 -0.135 0.000 1.301 93 K HN 0.266 nan 8.250 nan 0.000 0.432 94 P HA -0.035 nan 4.420 nan 0.000 0.225 94 P C -0.175 177.070 177.300 -0.092 0.000 1.156 94 P CA 0.622 63.674 63.100 -0.081 0.000 0.787 94 P CB 0.418 32.085 31.700 -0.054 0.000 0.802 95 T N 0.137 114.634 114.554 -0.095 0.000 2.797 95 T HA 0.262 4.615 4.350 0.005 0.000 0.279 95 T C -0.118 174.486 174.700 -0.160 0.000 0.991 95 T CA -0.350 61.692 62.100 -0.096 0.000 0.979 95 T CB 1.500 70.347 68.868 -0.036 0.000 0.943 95 T HN -0.100 nan 8.240 nan 0.000 0.444 96 S N 1.185 116.745 115.700 -0.234 0.000 2.546 96 S HA 0.085 4.558 4.470 0.005 0.000 0.290 96 S C 1.134 175.547 174.600 -0.312 0.000 1.290 96 S CA -0.025 57.925 58.200 -0.417 0.000 1.069 96 S CB -0.879 61.904 63.200 -0.696 0.000 0.846 96 S HN 1.044 nan 8.310 nan 0.000 0.495 97 C N 3.015 122.125 119.300 -0.317 0.000 4.933 97 C HA -0.174 4.288 4.460 0.005 0.000 0.249 97 C C 0.360 175.381 174.990 0.052 0.000 1.406 97 C CA 0.216 59.205 59.018 -0.049 0.000 1.505 97 C CB -2.809 24.927 27.740 -0.006 0.000 1.870 97 C HN 0.820 nan 8.230 nan 0.000 0.651 98 I N 1.979 122.525 120.570 -0.040 0.000 2.337 98 I HA 0.265 4.438 4.170 0.005 0.000 0.285 98 I C -1.842 174.229 176.117 -0.077 0.000 1.041 98 I CA -1.436 59.846 61.300 -0.029 0.000 1.199 98 I CB 0.925 38.917 38.000 -0.014 0.000 1.370 98 I HN 0.006 nan 8.210 nan 0.000 0.470 99 P HA 0.100 nan 4.420 nan 0.000 0.220 99 P C 0.007 177.261 177.300 -0.076 0.000 1.806 99 P CA -0.354 62.688 63.100 -0.097 0.000 0.976 99 P CB -0.133 31.525 31.700 -0.069 0.000 1.952 100 R N 1.882 122.330 120.500 -0.086 0.000 2.484 100 R HA 0.009 4.352 4.340 0.005 0.000 0.293 100 R C -0.048 176.192 176.300 -0.100 0.000 1.023 100 R CA -0.192 55.862 56.100 -0.077 0.000 1.037 100 R CB -0.047 30.208 30.300 -0.074 0.000 0.951 100 R HN 0.094 nan 8.270 nan 0.000 0.418 101 D N 3.254 123.598 120.400 -0.094 0.000 2.479 101 D HA -0.045 4.598 4.640 0.005 0.000 0.257 101 D C -0.613 175.612 176.300 -0.125 0.000 1.230 101 D CA 0.815 54.737 54.000 -0.131 0.000 0.912 101 D CB 0.516 41.244 40.800 -0.121 0.000 1.130 101 D HN 0.587 nan 8.370 nan 0.000 0.515 102 T N 0.091 114.558 114.554 -0.145 0.000 2.887 102 T HA 0.311 4.664 4.350 0.005 0.000 0.292 102 T C 1.002 175.632 174.700 -0.116 0.000 1.087 102 T CA -0.979 61.050 62.100 -0.118 0.000 1.009 102 T CB 1.640 70.440 68.868 -0.114 0.000 1.203 102 T HN 0.271 nan 8.240 nan 0.000 0.518 103 K N 0.131 120.484 120.400 -0.078 0.000 2.097 103 K HA -0.148 4.175 4.320 0.005 0.000 0.206 103 K C 1.669 178.243 176.600 -0.043 0.000 1.049 103 K CA 1.750 58.007 56.287 -0.049 0.000 0.933 103 K CB -0.150 32.333 32.500 -0.028 0.000 0.717 103 K HN 0.633 nan 8.250 nan 0.000 0.442 104 E N 0.715 120.878 120.200 -0.062 0.000 2.107 104 E HA -0.143 4.210 4.350 0.005 0.000 0.191 104 E C 1.742 178.296 176.600 -0.077 0.000 0.982 104 E CA 0.703 57.070 56.400 -0.056 0.000 0.809 104 E CB -0.146 29.508 29.700 -0.077 0.000 0.756 104 E HN 0.198 nan 8.360 nan 0.000 0.459 105 L N 0.892 122.020 121.223 -0.158 0.000 1.994 105 L HA -0.164 4.179 4.340 0.005 0.000 0.208 105 L C 2.006 178.734 176.870 -0.237 0.000 1.071 105 L CA 1.806 56.477 54.840 -0.282 0.000 0.745 105 L CB -0.127 41.741 42.059 -0.317 0.000 0.892 105 L HN -0.033 nan 8.230 nan 0.000 0.431 106 R N -0.612 119.818 120.500 -0.118 0.000 2.081 106 R HA -0.174 4.169 4.340 0.005 0.000 0.235 106 R C 2.196 178.619 176.300 0.206 0.000 1.131 106 R CA 1.618 57.746 56.100 0.046 0.000 0.960 106 R CB -0.450 29.803 30.300 -0.078 0.000 0.856 106 R HN 0.514 nan 8.270 nan 0.000 0.436 107 E N -0.247 120.018 120.200 0.109 0.000 2.049 107 E HA -0.259 4.093 4.350 0.005 0.000 0.198 107 E C 1.644 178.314 176.600 0.118 0.000 1.007 107 E CA 1.567 58.034 56.400 0.111 0.000 0.809 107 E CB -0.189 29.554 29.700 0.072 0.000 0.749 107 E HN 0.387 nan 8.360 nan 0.000 0.450 108 W N 0.116 121.362 121.300 -0.091 0.000 2.358 108 W HA -0.243 4.421 4.660 0.006 0.000 0.303 108 W C 1.753 178.241 176.519 -0.053 0.000 1.208 108 W CA 1.453 58.724 57.345 -0.123 0.000 1.274 108 W CB -0.323 28.994 29.460 -0.239 0.000 1.138 108 W HN 0.121 nan 8.180 nan 0.000 0.515 109 Y N -0.038 120.377 120.300 0.193 0.000 2.097 109 Y HA -0.276 4.277 4.550 0.004 0.000 0.282 109 Y C 2.547 178.359 175.900 -0.147 0.000 1.152 109 Y CA 1.856 59.983 58.100 0.045 0.000 1.136 109 Y CB -1.473 37.186 38.460 0.332 0.000 0.975 109 Y HN -0.221 nan 8.280 nan 0.000 0.498 110 V N 0.351 120.360 119.914 0.158 0.000 2.287 110 V HA -0.328 3.795 4.120 0.005 0.000 0.248 110 V C 2.429 178.444 176.094 -0.131 0.000 1.053 110 V CA 2.206 64.510 62.300 0.008 0.000 1.027 110 V CB -0.683 31.225 31.823 0.141 0.000 0.646 110 V HN 0.342 nan 8.190 nan 0.000 0.447 111 K N -0.558 119.758 120.400 -0.141 0.000 2.044 111 K HA -0.235 4.088 4.320 0.005 0.000 0.210 111 K C 2.214 178.637 176.600 -0.295 0.000 1.049 111 K CA 1.865 58.036 56.287 -0.193 0.000 0.927 111 K CB -0.149 32.232 32.500 -0.199 0.000 0.713 111 K HN 0.247 nan 8.250 nan 0.000 0.443 112 M N 0.736 120.052 119.600 -0.473 0.000 2.156 112 M HA -0.081 4.402 4.480 0.005 0.000 0.264 112 M C 2.266 178.330 176.300 -0.393 0.000 1.067 112 M CA 1.229 56.232 55.300 -0.495 0.000 1.131 112 M CB -0.846 31.275 32.600 -0.799 0.000 1.368 112 M HN 0.183 nan 8.290 nan 0.000 0.416 113 L N -0.169 120.775 121.223 -0.465 0.000 2.012 113 L HA -0.224 4.119 4.340 0.005 0.000 0.210 113 L C 2.657 179.184 176.870 -0.571 0.000 1.073 113 L CA 1.184 55.615 54.840 -0.680 0.000 0.748 113 L CB -0.585 40.763 42.059 -1.186 0.000 0.891 113 L HN 0.284 nan 8.230 nan 0.000 0.431 114 E N -0.066 119.913 120.200 -0.368 0.000 2.038 114 E HA -0.294 4.059 4.350 0.005 0.000 0.195 114 E C 2.032 178.580 176.600 -0.087 0.000 1.000 114 E CA 1.681 58.028 56.400 -0.089 0.000 0.803 114 E CB -0.108 29.576 29.700 -0.027 0.000 0.750 114 E HN 0.438 nan 8.360 nan 0.000 0.448 115 E N 0.761 120.883 120.200 -0.130 0.000 2.051 115 E HA -0.138 4.215 4.350 0.005 0.000 0.192 115 E C 1.905 178.442 176.600 -0.104 0.000 0.991 115 E CA 1.510 57.850 56.400 -0.099 0.000 0.799 115 E CB -0.260 29.376 29.700 -0.107 0.000 0.748 115 E HN 0.198 nan 8.360 nan 0.000 0.449 116 A N 0.154 122.878 122.820 -0.159 0.000 1.940 116 A HA -0.261 4.062 4.320 0.005 0.000 0.219 116 A C 2.221 179.723 177.584 -0.135 0.000 1.176 116 A CA 1.899 53.833 52.037 -0.172 0.000 0.631 116 A CB -0.747 18.118 19.000 -0.225 0.000 0.814 116 A HN 0.372 nan 8.150 nan 0.000 0.446 117 Q N 0.676 120.423 119.800 -0.089 0.000 2.016 117 Q HA -0.139 4.204 4.340 0.005 0.000 0.200 117 Q C 2.284 178.277 176.000 -0.011 0.000 0.978 117 Q CA 2.570 58.367 55.803 -0.010 0.000 0.833 117 Q CB -0.432 28.380 28.738 0.123 0.000 0.895 117 Q HN 0.735 nan 8.270 nan 0.000 0.427 118 S N -0.433 115.262 115.700 -0.007 0.000 2.419 118 S HA -0.143 4.330 4.470 0.005 0.000 0.235 118 S C 1.650 176.248 174.600 -0.003 0.000 1.019 118 S CA 1.337 59.536 58.200 -0.002 0.000 0.982 118 S CB -0.383 62.817 63.200 0.000 0.000 0.789 118 S HN 0.444 nan 8.310 nan 0.000 0.490 119 L N 0.496 121.707 121.223 -0.020 0.000 2.607 119 L HA 0.308 4.651 4.340 0.005 0.000 0.228 119 L C 0.211 177.063 176.870 -0.030 0.000 1.123 119 L CA -0.153 54.683 54.840 -0.007 0.000 0.890 119 L CB -0.771 41.284 42.059 -0.008 0.000 1.103 119 L HN 0.186 nan 8.230 nan 0.000 0.468 120 N N 1.000 119.664 118.700 -0.062 0.000 2.725 120 N HA -0.198 4.545 4.740 0.005 0.000 0.251 120 N C -0.625 174.741 175.510 -0.240 0.000 1.031 120 N CA 0.560 53.557 53.050 -0.089 0.000 0.720 120 N CB -1.008 37.473 38.487 -0.010 0.000 0.930 120 N HN 0.279 nan 8.380 nan 0.000 0.543 121 I N 0.827 121.167 120.570 -0.384 0.000 2.315 121 I HA 0.288 4.461 4.170 0.005 0.000 0.291 121 I C -1.888 173.899 176.117 -0.551 0.000 1.006 121 I CA -2.007 58.828 61.300 -0.774 0.000 1.265 121 I CB 1.262 38.863 38.000 -0.666 0.000 1.387 121 I HN -0.081 nan 8.210 nan 0.000 0.475 122 P HA 0.097 nan 4.420 nan 0.000 0.271 122 P C -0.655 176.512 177.300 -0.221 0.000 1.226 122 P CA 0.016 62.933 63.100 -0.305 0.000 0.765 122 P CB 0.882 32.482 31.700 -0.167 0.000 0.835 123 V N 1.350 121.145 119.914 -0.197 0.000 2.914 123 V HA 0.702 4.825 4.120 0.005 0.000 0.314 123 V C -0.961 175.034 176.094 -0.166 0.000 1.084 123 V CA -1.113 61.136 62.300 -0.085 0.000 0.963 123 V CB 1.947 33.697 31.823 -0.120 0.000 1.025 123 V HN 0.216 nan 8.190 nan 0.000 0.432 124 F N 1.933 121.874 119.950 -0.014 0.000 2.532 124 F HA 0.739 5.269 4.527 0.005 0.000 0.321 124 F C -0.181 175.605 175.800 -0.024 0.000 1.089 124 F CA -0.847 57.149 58.000 -0.007 0.000 0.926 124 F CB 2.145 41.160 39.000 0.025 0.000 1.168 124 F HN 0.369 nan 8.300 nan 0.000 0.459 125 L N 3.590 124.855 121.223 0.070 0.000 2.295 125 L HA 0.487 4.830 4.340 0.005 0.000 0.285 125 L C -0.541 176.315 176.870 -0.023 0.000 1.035 125 L CA -1.143 53.705 54.840 0.014 0.000 0.806 125 L CB 1.380 43.311 42.059 -0.212 0.000 1.214 125 L HN 0.290 nan 8.230 nan 0.000 0.426 126 V N 5.011 124.920 119.914 -0.008 0.000 2.397 126 V HA 0.019 4.142 4.120 0.005 0.000 0.262 126 V C 1.077 177.093 176.094 -0.129 0.000 1.047 126 V CA 0.233 62.434 62.300 -0.166 0.000 1.003 126 V CB 0.495 32.028 31.823 -0.484 0.000 1.037 126 V HN 0.757 nan 8.190 nan 0.000 0.480 127 I N 1.298 121.757 120.570 -0.185 0.000 4.139 127 I HA 0.458 4.631 4.170 0.005 0.000 0.335 127 I C 0.444 176.478 176.117 -0.138 0.000 1.327 127 I CA 0.393 61.585 61.300 -0.180 0.000 1.112 127 I CB 0.324 38.103 38.000 -0.368 0.000 1.058 127 I HN 0.393 nan 8.210 nan 0.000 0.396 128 M N 0.785 120.303 119.600 -0.136 0.000 2.446 128 M HA 0.573 5.056 4.480 0.005 0.000 0.294 128 M C -0.862 175.385 176.300 -0.088 0.000 1.158 128 M CA -0.431 54.824 55.300 -0.075 0.000 0.899 128 M CB 2.583 35.161 32.600 -0.037 0.000 1.687 128 M HN 0.103 nan 8.290 nan 0.000 0.455 129 S N 0.992 116.659 115.700 -0.055 0.000 2.580 129 S HA 0.624 5.097 4.470 0.005 0.000 0.281 129 S C -0.774 173.801 174.600 -0.041 0.000 1.129 129 S CA 0.205 58.396 58.200 -0.015 0.000 0.862 129 S CB 1.542 64.763 63.200 0.035 0.000 1.090 129 S HN 1.489 nan 8.310 nan 0.000 0.451 130 A N 1.630 124.400 122.820 -0.083 0.000 2.745 130 A HA 0.132 4.455 4.320 0.005 0.000 0.296 130 A C 1.787 179.155 177.584 -0.361 0.000 1.500 130 A CA 1.865 53.733 52.037 -0.283 0.000 0.766 130 A CB -2.310 16.721 19.000 0.052 0.000 1.030 130 A HN 2.804 nan 8.150 nan 0.000 0.489 131 G N -1.765 106.858 108.800 -0.295 0.000 2.168 131 G HA2 -0.168 3.795 3.960 0.005 0.000 0.263 131 G HA3 -0.168 3.795 3.960 0.005 0.000 0.263 131 G C -0.034 174.778 174.900 -0.147 0.000 0.977 131 G CA 1.241 46.201 45.100 -0.233 0.000 0.659 131 G HN 2.011 nan 8.290 nan 0.000 0.533 132 E N 0.385 120.525 120.200 -0.101 0.000 2.415 132 E HA 0.409 4.762 4.350 0.005 0.000 0.260 132 E C 1.577 178.171 176.600 -0.009 0.000 1.016 132 E CA 0.064 56.434 56.400 -0.050 0.000 0.924 132 E CB 0.199 29.879 29.700 -0.033 0.000 0.961 132 E HN 0.510 nan 8.360 nan 0.000 0.459 133 R N 3.029 123.528 120.500 -0.003 0.000 2.173 133 R HA 0.112 4.455 4.340 0.005 0.000 0.208 133 R C 0.081 176.470 176.300 0.149 0.000 1.035 133 R CA 0.647 56.785 56.100 0.064 0.000 1.004 133 R CB 0.142 30.446 30.300 0.007 0.000 0.917 133 R HN 0.400 nan 8.270 nan 0.000 0.462 134 N N 1.251 119.985 118.700 0.057 0.000 3.194 134 N HA 0.060 4.803 4.740 0.005 0.000 0.271 134 N C -0.943 174.571 175.510 0.006 0.000 1.308 134 N CA -0.257 52.807 53.050 0.024 0.000 1.042 134 N CB 1.148 39.632 38.487 -0.004 0.000 1.310 134 N HN 0.126 nan 8.380 nan 0.000 0.502 135 T N -2.816 111.764 114.554 0.043 0.000 2.884 135 T HA 0.412 4.765 4.350 0.005 0.000 0.277 135 T C 0.724 175.440 174.700 0.027 0.000 0.976 135 T CA -0.983 61.146 62.100 0.049 0.000 0.956 135 T CB 0.694 69.649 68.868 0.145 0.000 1.113 135 T HN 0.013 nan 8.240 nan 0.000 0.554 136 V N -0.955 118.944 119.914 -0.025 0.000 2.673 136 V HA 0.325 4.448 4.120 0.005 0.000 0.303 136 V C -2.556 173.600 176.094 0.103 0.000 1.046 136 V CA -1.714 60.510 62.300 -0.127 0.000 1.126 136 V CB -0.969 30.576 31.823 -0.463 0.000 0.934 136 V HN 0.722 nan 8.190 nan 0.000 0.487 137 P HA 0.228 nan 4.420 nan 0.000 0.269 137 P C -2.157 175.309 177.300 0.277 0.000 1.209 137 P CA -1.399 61.780 63.100 0.132 0.000 0.776 137 P CB -0.020 31.739 31.700 0.097 0.000 0.876 138 P HA -0.215 nan 4.420 nan 0.000 0.216 138 P C 1.187 178.616 177.300 0.215 0.000 1.153 138 P CA 1.601 64.843 63.100 0.236 0.000 0.858 138 P CB -0.002 31.724 31.700 0.043 0.000 0.789 139 E N -1.582 118.714 120.200 0.161 0.000 2.070 139 E HA -0.215 4.138 4.350 0.005 0.000 0.197 139 E C 1.781 178.477 176.600 0.160 0.000 1.004 139 E CA 1.265 57.748 56.400 0.140 0.000 0.805 139 E CB -1.168 28.598 29.700 0.110 0.000 0.744 139 E HN 0.364 nan 8.360 nan 0.000 0.451 140 W N 0.628 121.939 121.300 0.019 0.000 2.358 140 W HA -0.188 4.474 4.660 0.004 0.000 0.303 140 W C 1.947 178.427 176.519 -0.065 0.000 1.208 140 W CA 1.256 58.594 57.345 -0.011 0.000 1.274 140 W CB -0.294 29.164 29.460 -0.004 0.000 1.138 140 W HN 0.182 nan 8.180 nan 0.000 0.515 141 L N 1.249 122.569 121.223 0.163 0.000 2.046 141 L HA -0.207 4.136 4.340 0.005 0.000 0.208 141 L C 2.234 178.905 176.870 -0.331 0.000 1.077 141 L CA 2.704 57.427 54.840 -0.194 0.000 0.747 141 L CB -1.416 40.660 42.059 0.027 0.000 0.896 141 L HN 0.098 nan 8.230 nan 0.000 0.432 142 D N -0.288 120.103 120.400 -0.015 0.000 2.116 142 D HA -0.266 4.377 4.640 0.005 0.000 0.193 142 D C 1.866 178.071 176.300 -0.159 0.000 0.998 142 D CA 1.882 55.939 54.000 0.094 0.000 0.836 142 D CB 0.082 41.008 40.800 0.211 0.000 0.951 142 D HN 0.617 nan 8.370 nan 0.000 0.449 143 E N -0.484 119.586 120.200 -0.217 0.000 2.106 143 E HA -0.174 4.179 4.350 0.005 0.000 0.192 143 E C 2.333 178.691 176.600 -0.404 0.000 0.984 143 E CA 0.668 56.902 56.400 -0.276 0.000 0.806 143 E CB 0.030 29.578 29.700 -0.252 0.000 0.750 143 E HN 0.279 nan 8.360 nan 0.000 0.458 144 Q N -0.012 119.431 119.800 -0.594 0.000 2.084 144 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 144 Q C 2.013 177.794 176.000 -0.365 0.000 0.978 144 Q CA 1.149 56.634 55.803 -0.531 0.000 0.844 144 Q CB -0.451 27.755 28.738 -0.887 0.000 0.898 144 Q HN 0.287 nan 8.270 nan 0.000 0.426 145 F N 1.624 121.291 119.950 -0.471 0.000 2.126 145 F HA -0.186 4.344 4.527 0.005 0.000 0.299 145 F C 2.429 177.852 175.800 -0.628 0.000 1.096 145 F CA 1.175 58.812 58.000 -0.606 0.000 1.255 145 F CB -0.635 37.749 39.000 -1.026 0.000 0.997 145 F HN 0.197 nan 8.300 nan 0.000 0.479 146 Q N -0.283 119.248 119.800 -0.448 0.000 2.084 146 Q HA -0.228 4.115 4.340 0.005 0.000 0.202 146 Q C 2.260 178.112 176.000 -0.248 0.000 0.978 146 Q CA 1.671 57.311 55.803 -0.273 0.000 0.844 146 Q CB -0.236 28.394 28.738 -0.181 0.000 0.898 146 Q HN 0.359 nan 8.270 nan 0.000 0.426 147 K N -0.544 119.641 120.400 -0.358 0.000 2.186 147 K HA -0.030 4.293 4.320 0.005 0.000 0.202 147 K C -0.444 175.744 176.600 -0.686 0.000 1.052 147 K CA 0.514 56.453 56.287 -0.581 0.000 0.965 147 K CB 0.468 32.462 32.500 -0.843 0.000 0.746 147 K HN 0.056 nan 8.250 nan 0.000 0.457 148 Y N 0.124 120.320 120.300 -0.173 0.000 2.338 148 Y HA 0.113 4.665 4.550 0.003 0.000 0.328 148 Y C 0.836 176.669 175.900 -0.112 0.000 0.965 148 Y CA -0.875 57.134 58.100 -0.150 0.000 1.208 148 Y CB 1.863 40.207 38.460 -0.193 0.000 1.132 148 Y HN -0.021 nan 8.280 nan 0.000 0.469 149 S N -0.292 115.427 115.700 0.031 0.000 2.522 149 S HA -0.100 4.373 4.470 0.005 0.000 0.227 149 S C 1.486 176.080 174.600 -0.010 0.000 0.986 149 S CA 0.778 58.981 58.200 0.006 0.000 0.929 149 S CB -0.628 62.566 63.200 -0.011 0.000 0.769 149 S HN 0.593 nan 8.310 nan 0.000 0.529 150 V N -1.316 118.590 119.914 -0.014 0.000 3.129 150 V HA 0.344 4.467 4.120 0.005 0.000 0.259 150 V C 0.877 176.887 176.094 -0.140 0.000 1.116 150 V CA -0.025 62.221 62.300 -0.091 0.000 1.127 150 V CB -0.988 30.759 31.823 -0.127 0.000 0.742 150 V HN 0.428 nan 8.190 nan 0.000 0.474 151 L N 2.393 123.561 121.223 -0.092 0.000 2.485 151 L HA 0.366 4.709 4.340 0.005 0.000 0.279 151 L C 1.119 177.944 176.870 -0.076 0.000 1.124 151 L CA 0.394 55.151 54.840 -0.138 0.000 0.888 151 L CB 0.202 42.171 42.059 -0.151 0.000 1.217 151 L HN 0.087 nan 8.230 nan 0.000 0.464 152 K N 3.510 123.685 120.400 -0.374 0.000 2.352 152 K HA 0.499 4.822 4.320 0.005 0.000 0.194 152 K C 0.731 177.059 176.600 -0.453 0.000 1.038 152 K CA 0.626 56.624 56.287 -0.482 0.000 1.023 152 K CB 0.483 32.514 32.500 -0.781 0.000 0.840 152 K HN 0.787 nan 8.250 nan 0.000 0.519 153 G N 0.092 108.655 108.800 -0.395 0.000 2.351 153 G HA2 0.247 4.210 3.960 0.005 0.000 0.279 153 G HA3 0.247 4.210 3.960 0.005 0.000 0.279 153 G C -1.588 173.431 174.900 0.199 0.000 1.297 153 G CA -0.285 44.918 45.100 0.172 0.000 0.886 153 G HN 0.108 nan 8.290 nan 0.000 0.493 154 V N -2.418 117.695 119.914 0.332 0.000 3.181 154 V HA 0.955 5.077 4.120 0.005 0.000 0.308 154 V C -1.083 174.950 176.094 -0.101 0.000 1.214 154 V CA -1.180 61.173 62.300 0.088 0.000 1.053 154 V CB 1.700 33.492 31.823 -0.053 0.000 1.069 154 V HN 1.026 nan 8.190 nan 0.000 0.441 155 L N 2.157 123.255 121.223 -0.208 0.000 2.381 155 L HA 0.639 4.982 4.340 0.005 0.000 0.268 155 L C -0.542 176.109 176.870 -0.365 0.000 0.997 155 L CA -0.371 54.287 54.840 -0.303 0.000 0.818 155 L CB 1.964 43.982 42.059 -0.068 0.000 1.310 155 L HN 0.833 nan 8.230 nan 0.000 0.416 156 N N 3.362 121.797 118.700 -0.442 0.000 2.446 156 N HA 0.583 5.325 4.740 0.005 0.000 0.265 156 N C -1.465 174.030 175.510 -0.026 0.000 0.975 156 N CA -0.239 52.629 53.050 -0.304 0.000 0.928 156 N CB 0.929 39.062 38.487 -0.589 0.000 1.160 156 N HN 0.497 nan 8.380 nan 0.000 0.495 157 I N 2.227 122.838 120.570 0.068 0.000 2.447 157 I HA 0.505 4.678 4.170 0.005 0.000 0.287 157 I C -0.242 176.012 176.117 0.229 0.000 1.023 157 I CA -0.994 60.454 61.300 0.247 0.000 1.083 157 I CB 1.610 39.756 38.000 0.243 0.000 1.245 157 I HN 0.734 nan 8.210 nan 0.000 0.434 158 A N 5.164 128.157 122.820 0.288 0.000 1.677 158 A HA -0.146 4.177 4.320 0.005 0.000 0.219 158 A C -0.007 177.520 177.584 -0.094 0.000 1.295 158 A CA 0.246 52.390 52.037 0.179 0.000 0.647 158 A CB -1.290 17.884 19.000 0.290 0.000 1.201 158 A HN 0.910 nan 8.150 nan 0.000 0.214 159 N N 0.429 118.916 118.700 -0.355 0.000 2.067 159 N HA 0.039 4.782 4.740 0.005 0.000 0.227 159 N C 1.249 176.365 175.510 -0.656 0.000 1.348 159 N CA 0.893 53.633 53.050 -0.518 0.000 0.879 159 N CB 0.110 38.600 38.487 0.005 0.000 1.109 159 N HN 0.935 nan 8.380 nan 0.000 0.501 160 Y N 0.723 120.670 120.300 -0.588 0.000 2.298 160 Y HA -0.105 4.448 4.550 0.005 0.000 0.287 160 Y C 2.009 178.052 175.900 0.238 0.000 1.164 160 Y CA 0.807 58.635 58.100 -0.454 0.000 1.229 160 Y CB -1.095 37.148 38.460 -0.361 0.000 0.977 160 Y HN 0.165 nan 8.280 nan 0.000 0.538 161 W N 0.055 121.311 121.300 -0.072 0.000 3.290 161 W HA 0.388 5.051 4.660 0.004 0.000 0.287 161 W C 0.190 176.792 176.519 0.137 0.000 1.288 161 W CA -0.313 57.106 57.345 0.123 0.000 1.725 161 W CB -0.411 29.037 29.460 -0.020 0.000 1.103 161 W HN 0.242 nan 8.180 nan 0.000 0.670 162 I N 0.952 121.332 120.570 -0.316 0.000 2.772 162 I HA 0.192 4.365 4.170 0.005 0.000 0.326 162 I C -0.852 175.207 176.117 -0.098 0.000 1.461 162 I CA -0.877 60.242 61.300 -0.302 0.000 0.815 162 I CB -0.037 37.476 38.000 -0.812 0.000 1.942 162 I HN -0.177 nan 8.210 nan 0.000 0.579 163 Y N 3.402 123.749 120.300 0.079 0.000 2.497 163 Y HA 0.334 4.887 4.550 0.005 0.000 0.334 163 Y C 0.130 176.076 175.900 0.076 0.000 1.199 163 Y CA 0.413 58.621 58.100 0.180 0.000 1.425 163 Y CB 0.503 39.213 38.460 0.416 0.000 1.291 163 Y HN 0.640 nan 8.280 nan 0.000 0.562 164 N N 1.348 119.544 118.700 -0.840 0.000 2.647 164 N HA 0.226 4.969 4.740 0.005 0.000 0.266 164 N C -0.799 174.099 175.510 -1.019 0.000 1.373 164 N CA -0.741 51.857 53.050 -0.753 0.000 0.807 164 N CB 0.559 38.837 38.487 -0.348 0.000 1.513 164 N HN 0.480 nan 8.380 nan 0.000 0.505 165 N N -0.787 117.597 118.700 -0.527 0.000 2.521 165 N HA -0.067 4.676 4.740 0.005 0.000 0.188 165 N C 0.279 175.639 175.510 -0.249 0.000 1.146 165 N CA 0.680 53.550 53.050 -0.299 0.000 0.893 165 N CB -0.033 38.402 38.487 -0.087 0.000 0.975 165 N HN 0.697 nan 8.380 nan 0.000 0.451 166 Q N -0.265 119.319 119.800 -0.361 0.000 2.408 166 Q HA 0.266 4.609 4.340 0.005 0.000 0.205 166 Q C 1.534 177.188 176.000 -0.577 0.000 0.919 166 Q CA 0.047 55.537 55.803 -0.522 0.000 0.932 166 Q CB 0.248 28.580 28.738 -0.675 0.000 1.058 166 Q HN 0.393 nan 8.270 nan 0.000 0.517 167 L N 0.166 121.179 121.223 -0.351 0.000 2.027 167 L HA -0.152 4.191 4.340 0.005 0.000 0.206 167 L C 2.510 179.322 176.870 -0.098 0.000 1.074 167 L CA 1.210 55.934 54.840 -0.194 0.000 0.745 167 L CB -0.635 41.395 42.059 -0.049 0.000 0.898 167 L HN 0.204 nan 8.230 nan 0.000 0.433 168 A N 0.510 123.353 122.820 0.038 0.000 1.858 168 A HA -0.112 4.211 4.320 0.005 0.000 0.216 168 A C 0.008 177.667 177.584 0.125 0.000 1.190 168 A CA 1.693 53.790 52.037 0.100 0.000 0.617 168 A CB -1.837 17.263 19.000 0.166 0.000 0.827 168 A HN 0.268 nan 8.150 nan 0.000 0.443 169 P HA -0.156 nan 4.420 nan 0.000 0.215 169 P C 1.059 178.428 177.300 0.116 0.000 1.157 169 P CA 1.591 64.761 63.100 0.116 0.000 0.868 169 P CB -0.322 31.420 31.700 0.070 0.000 0.788 170 H N -1.076 117.927 119.070 -0.111 0.000 2.321 170 H HA -0.059 4.500 4.556 0.005 0.000 0.300 170 H C 2.101 177.239 175.328 -0.316 0.000 1.087 170 H CA 1.111 57.004 56.048 -0.259 0.000 1.319 170 H CB -0.277 29.363 29.762 -0.202 0.000 1.379 170 H HN 0.109 nan 8.280 nan 0.000 0.501 171 S N 0.675 116.335 115.700 -0.066 0.000 2.370 171 S HA -0.214 4.259 4.470 0.005 0.000 0.226 171 S C 2.492 176.985 174.600 -0.180 0.000 1.033 171 S CA 0.853 58.889 58.200 -0.274 0.000 1.011 171 S CB -0.333 62.566 63.200 -0.502 0.000 0.852 171 S HN 0.518 nan 8.310 nan 0.000 0.457 172 A N 1.864 124.796 122.820 0.186 0.000 1.865 172 A HA -0.225 4.098 4.320 0.005 0.000 0.217 172 A C 2.034 179.635 177.584 0.028 0.000 1.191 172 A CA 2.248 54.421 52.037 0.226 0.000 0.623 172 A CB -0.676 18.495 19.000 0.285 0.000 0.826 172 A HN 0.425 nan 8.150 nan 0.000 0.444 173 K N -1.241 119.125 120.400 -0.056 0.000 2.032 173 K HA -0.184 4.139 4.320 0.005 0.000 0.209 173 K C 1.736 178.274 176.600 -0.104 0.000 1.048 173 K CA 1.899 58.113 56.287 -0.121 0.000 0.927 173 K CB -0.619 31.745 32.500 -0.227 0.000 0.712 173 K HN 0.473 nan 8.250 nan 0.000 0.441 174 Y N 0.443 120.694 120.300 -0.080 0.000 2.165 174 Y HA -0.172 4.381 4.550 0.005 0.000 0.286 174 Y C 2.050 177.918 175.900 -0.052 0.000 1.155 174 Y CA 1.210 59.288 58.100 -0.037 0.000 1.164 174 Y CB -0.903 37.552 38.460 -0.008 0.000 0.978 174 Y HN 0.123 nan 8.280 nan 0.000 0.513 175 L N 0.639 121.806 121.223 -0.094 0.000 2.012 175 L HA -0.218 4.124 4.340 0.005 0.000 0.210 175 L C 2.305 179.075 176.870 -0.166 0.000 1.073 175 L CA 2.209 57.023 54.840 -0.044 0.000 0.748 175 L CB -0.963 41.087 42.059 -0.015 0.000 0.891 175 L HN 0.340 nan 8.230 nan 0.000 0.431 176 E N -0.958 119.090 120.200 -0.253 0.000 2.130 176 E HA -0.219 4.133 4.350 0.005 0.000 0.196 176 E C 1.989 178.395 176.600 -0.323 0.000 0.998 176 E CA 1.889 57.969 56.400 -0.533 0.000 0.806 176 E CB -0.062 29.493 29.700 -0.241 0.000 0.738 176 E HN 0.452 nan 8.360 nan 0.000 0.459 177 V N 0.388 120.272 119.914 -0.049 0.000 2.307 177 V HA -0.318 3.805 4.120 0.005 0.000 0.245 177 V C 2.578 178.724 176.094 0.088 0.000 1.045 177 V CA 1.627 64.000 62.300 0.122 0.000 1.024 177 V CB -0.557 31.473 31.823 0.345 0.000 0.651 177 V HN 0.541 nan 8.190 nan 0.000 0.449 178 C N 0.503 119.858 119.300 0.092 0.000 2.413 178 C HA -0.162 4.300 4.460 0.005 0.000 0.276 178 C C 3.134 177.975 174.990 -0.248 0.000 1.236 178 C CA 0.945 59.917 59.018 -0.077 0.000 1.735 178 C CB -1.417 26.414 27.740 0.151 0.000 2.031 178 C HN 0.636 nan 8.230 nan 0.000 0.474 179 A N 0.224 122.872 122.820 -0.286 0.000 1.940 179 A HA -0.254 4.069 4.320 0.005 0.000 0.219 179 A C 2.208 179.597 177.584 -0.326 0.000 1.176 179 A CA 2.080 53.917 52.037 -0.334 0.000 0.631 179 A CB -0.623 18.029 19.000 -0.580 0.000 0.814 179 A HN 0.713 nan 8.150 nan 0.000 0.446 180 K N -2.022 118.153 120.400 -0.374 0.000 2.209 180 K HA -0.151 4.172 4.320 0.005 0.000 0.204 180 K C 0.444 176.639 176.600 -0.675 0.000 1.048 180 K CA 1.463 57.453 56.287 -0.496 0.000 0.940 180 K CB -0.174 32.006 32.500 -0.534 0.000 0.729 180 K HN 0.591 nan 8.250 nan 0.000 0.451 181 Y N -0.741 119.336 120.300 -0.372 0.000 2.612 181 Y HA 0.270 4.824 4.550 0.006 0.000 0.250 181 Y C 0.849 176.508 175.900 -0.401 0.000 1.175 181 Y CA 0.006 57.847 58.100 -0.432 0.000 1.205 181 Y CB 1.249 39.287 38.460 -0.704 0.000 1.201 181 Y HN 0.208 nan 8.280 nan 0.000 0.532 182 G N 0.673 109.330 108.800 -0.238 0.000 2.198 182 G HA2 -0.164 3.799 3.960 0.005 0.000 0.260 182 G HA3 -0.164 3.799 3.960 0.005 0.000 0.260 182 G C 0.328 175.087 174.900 -0.235 0.000 1.025 182 G CA 0.266 45.247 45.100 -0.198 0.000 0.769 182 G HN 0.640 nan 8.290 nan 0.000 0.507 183 A N -0.966 121.664 122.820 -0.317 0.000 2.263 183 A HA 0.883 5.206 4.320 0.005 0.000 0.318 183 A C -0.166 177.313 177.584 -0.176 0.000 1.111 183 A CA -0.500 51.402 52.037 -0.225 0.000 0.901 183 A CB 0.838 19.617 19.000 -0.368 0.000 1.280 183 A HN 0.589 nan 8.150 nan 0.000 0.503 184 H N -1.307 117.900 119.070 0.227 0.000 2.489 184 H HA 0.480 5.038 4.556 0.005 0.000 0.343 184 H C -1.453 174.128 175.328 0.422 0.000 1.086 184 H CA -0.032 56.217 56.048 0.334 0.000 1.198 184 H CB 1.482 31.473 29.762 0.382 0.000 1.490 184 H HN 0.524 nan 8.280 nan 0.000 0.504 185 F N 4.162 124.338 119.950 0.377 0.000 2.411 185 F HA 0.419 4.949 4.527 0.005 0.000 0.355 185 F C -0.799 175.214 175.800 0.356 0.000 1.117 185 F CA -0.619 57.591 58.000 0.351 0.000 1.139 185 F CB 0.257 39.459 39.000 0.337 0.000 1.120 185 F HN 0.400 nan 8.300 nan 0.000 0.493 186 I N 6.479 126.945 120.570 -0.173 0.000 2.382 186 I HA 0.150 4.323 4.170 0.005 0.000 0.286 186 I C -1.315 174.728 176.117 -0.124 0.000 1.002 186 I CA -0.618 60.640 61.300 -0.070 0.000 1.135 186 I CB 1.053 38.965 38.000 -0.146 0.000 1.288 186 I HN 0.577 nan 8.210 nan 0.000 0.448 187 W N 7.285 128.586 121.300 0.002 0.000 2.294 187 W HA 0.369 5.032 4.660 0.005 0.000 0.314 187 W C -0.604 176.053 176.519 0.231 0.000 1.044 187 W CA -0.642 56.823 57.345 0.200 0.000 1.284 187 W CB 0.559 30.353 29.460 0.556 0.000 1.231 187 W HN 0.454 nan 8.180 nan 0.000 0.419 188 H N 5.123 124.604 119.070 0.686 0.000 2.640 188 H HA 0.288 4.847 4.556 0.005 0.000 0.297 188 H C -0.278 175.433 175.328 0.637 0.000 1.073 188 H CA 0.380 56.767 56.048 0.564 0.000 1.305 188 H CB 1.355 31.325 29.762 0.346 0.000 1.404 188 H HN 0.338 nan 8.280 nan 0.000 0.459 189 D N 0.506 121.357 120.400 0.752 0.000 2.759 189 D HA 0.283 4.926 4.640 0.005 0.000 0.321 189 D C -0.818 175.779 176.300 0.495 0.000 1.267 189 D CA -0.326 53.894 54.000 0.367 0.000 0.933 189 D CB 2.688 43.318 40.800 -0.283 0.000 1.431 189 D HN 0.544 nan 8.370 nan 0.000 0.504 190 H N 0.562 119.579 119.070 -0.088 0.000 3.008 190 H HA 0.325 4.884 4.556 0.005 0.000 0.354 190 H C -0.920 174.287 175.328 -0.202 0.000 1.252 190 H CA -0.219 55.819 56.048 -0.017 0.000 1.117 190 H CB 2.095 31.745 29.762 -0.188 0.000 1.857 190 H HN 0.537 nan 8.280 nan 0.000 0.547 191 E N 0.523 120.553 120.200 -0.284 0.000 8.027 191 E HA -0.134 4.219 4.350 0.005 0.000 0.470 191 E C -0.051 176.494 176.600 -0.091 0.000 0.808 191 E CA 0.340 56.653 56.400 -0.146 0.000 1.520 191 E CB 0.187 29.863 29.700 -0.040 0.000 0.979 191 E HN 0.673 nan 8.360 nan 0.000 0.262 192 K N 1.420 121.833 120.400 0.021 0.000 2.025 192 K HA -0.113 4.210 4.320 0.005 0.000 0.207 192 K C 2.015 178.660 176.600 0.075 0.000 1.049 192 K CA 1.983 58.316 56.287 0.076 0.000 0.933 192 K CB -0.212 32.346 32.500 0.096 0.000 0.714 192 K HN 0.680 nan 8.250 nan 0.000 0.438 193 W N 1.058 122.414 121.300 0.092 0.000 2.363 193 W HA -0.187 4.476 4.660 0.005 0.000 0.296 193 W C 1.636 178.173 176.519 0.031 0.000 1.212 193 W CA 0.495 57.870 57.345 0.049 0.000 1.260 193 W CB -1.107 28.375 29.460 0.035 0.000 1.131 193 W HN -0.019 nan 8.180 nan 0.000 0.530 194 F N 0.448 119.528 119.950 -1.450 0.000 2.084 194 F HA -0.083 4.447 4.527 0.005 0.000 0.296 194 F C 2.328 177.714 175.800 -0.691 0.000 1.111 194 F CA 2.372 59.469 58.000 -1.506 0.000 1.224 194 F CB -0.995 37.040 39.000 -1.610 0.000 0.991 194 F HN -0.246 nan 8.300 nan 0.000 0.471 195 W N 1.033 122.235 121.300 -0.164 0.000 2.363 195 W HA -0.125 4.538 4.660 0.004 0.000 0.296 195 W C 2.386 178.966 176.519 0.102 0.000 1.212 195 W CA 1.270 58.610 57.345 -0.009 0.000 1.260 195 W CB -0.352 29.191 29.460 0.137 0.000 1.131 195 W HN 0.081 nan 8.180 nan 0.000 0.530 196 E N -0.526 119.844 120.200 0.283 0.000 2.058 196 E HA -0.203 4.149 4.350 0.005 0.000 0.194 196 E C 1.992 178.759 176.600 0.278 0.000 0.997 196 E CA 2.084 58.686 56.400 0.337 0.000 0.801 196 E CB -0.570 29.201 29.700 0.118 0.000 0.746 196 E HN 0.118 nan 8.360 nan 0.000 0.450 197 T N 1.354 115.890 114.554 -0.030 0.000 2.759 197 T HA -0.135 4.218 4.350 0.005 0.000 0.269 197 T C 1.778 176.368 174.700 -0.182 0.000 1.042 197 T CA 0.779 62.780 62.100 -0.165 0.000 1.140 197 T CB -0.059 68.540 68.868 -0.448 0.000 0.864 197 T HN 0.052 nan 8.240 nan 0.000 0.455 198 I N 0.612 120.989 120.570 -0.322 0.000 2.252 198 I HA 0.008 4.181 4.170 0.005 0.000 0.245 198 I C 2.151 178.280 176.117 0.019 0.000 1.102 198 I CA 1.337 62.477 61.300 -0.265 0.000 1.385 198 I CB -0.898 36.732 38.000 -0.618 0.000 1.064 198 I HN 0.274 nan 8.210 nan 0.000 0.414 199 M N 0.168 119.786 119.600 0.030 0.000 2.556 199 M HA 0.025 4.508 4.480 0.005 0.000 0.245 199 M C 1.428 177.636 176.300 -0.153 0.000 1.128 199 M CA 1.075 56.312 55.300 -0.104 0.000 1.069 199 M CB -0.852 31.450 32.600 -0.498 0.000 1.469 199 M HN 0.138 nan 8.290 nan 0.000 0.494 200 N N -0.248 118.503 118.700 0.085 0.000 2.457 200 N HA -0.079 4.664 4.740 0.005 0.000 0.180 200 N C -0.134 175.439 175.510 0.104 0.000 1.050 200 N CA 0.081 53.212 53.050 0.136 0.000 0.906 200 N CB 0.044 38.633 38.487 0.170 0.000 0.968 200 N HN 0.372 nan 8.380 nan 0.000 0.445 201 D N 0.392 120.879 120.400 0.145 0.000 2.417 201 D HA 0.011 4.654 4.640 0.005 0.000 0.250 201 D C -1.615 174.818 176.300 0.222 0.000 1.166 201 D CA -1.695 52.414 54.000 0.182 0.000 0.881 201 D CB 1.178 42.109 40.800 0.219 0.000 1.164 201 D HN -0.014 nan 8.370 nan 0.000 0.467 202 P HA -0.141 nan 4.420 nan 0.000 0.214 202 P C 1.185 178.608 177.300 0.204 0.000 1.162 202 P CA 1.279 64.497 63.100 0.198 0.000 0.879 202 P CB 0.049 31.830 31.700 0.136 0.000 0.786 203 T N -0.570 114.090 114.554 0.177 0.000 2.652 203 T HA -0.198 4.155 4.350 0.005 0.000 0.267 203 T C 1.546 176.369 174.700 0.206 0.000 1.039 203 T CA 1.325 63.523 62.100 0.163 0.000 1.153 203 T CB -1.189 67.772 68.868 0.155 0.000 0.863 203 T HN -0.018 nan 8.240 nan 0.000 0.428 204 F N 0.924 120.953 119.950 0.132 0.000 2.186 204 F HA 0.061 4.590 4.527 0.005 0.000 0.299 204 F C 1.895 177.777 175.800 0.136 0.000 1.090 204 F CA 0.290 58.379 58.000 0.148 0.000 1.307 204 F CB -0.531 38.591 39.000 0.202 0.000 1.019 204 F HN 0.112 nan 8.300 nan 0.000 0.489 205 F N 1.353 121.308 119.950 0.008 0.000 2.134 205 F HA -0.167 4.363 4.527 0.005 0.000 0.299 205 F C 2.407 178.126 175.800 -0.135 0.000 1.097 205 F CA 1.955 59.896 58.000 -0.098 0.000 1.264 205 F CB -0.680 38.308 39.000 -0.020 0.000 1.001 205 F HN 0.095 nan 8.300 nan 0.000 0.479 206 E N 0.564 120.657 120.200 -0.179 0.000 2.106 206 E HA -0.100 4.253 4.350 0.005 0.000 0.192 206 E C 2.055 178.466 176.600 -0.314 0.000 0.984 206 E CA 1.407 57.647 56.400 -0.268 0.000 0.806 206 E CB -0.529 29.117 29.700 -0.090 0.000 0.750 206 E HN 0.352 nan 8.360 nan 0.000 0.458 207 A N -0.085 122.584 122.820 -0.252 0.000 1.929 207 A HA -0.057 4.265 4.320 0.005 0.000 0.216 207 A C 2.397 179.793 177.584 -0.314 0.000 1.176 207 A CA 1.474 53.382 52.037 -0.214 0.000 0.628 207 A CB -0.564 18.406 19.000 -0.050 0.000 0.816 207 A HN 0.283 nan 8.150 nan 0.000 0.444 208 S N -0.125 115.281 115.700 -0.491 0.000 2.382 208 S HA -0.193 4.280 4.470 0.005 0.000 0.228 208 S C 2.048 176.503 174.600 -0.243 0.000 1.027 208 S CA 1.476 59.438 58.200 -0.395 0.000 0.991 208 S CB -0.303 62.605 63.200 -0.486 0.000 0.823 208 S HN 0.689 nan 8.310 nan 0.000 0.469 209 Q N 0.535 120.105 119.800 -0.384 0.000 2.167 209 Q HA -0.030 4.312 4.340 0.005 0.000 0.202 209 Q C 2.044 177.943 176.000 -0.168 0.000 0.970 209 Q CA 0.954 56.571 55.803 -0.310 0.000 0.855 209 Q CB -0.040 28.403 28.738 -0.490 0.000 0.911 209 Q HN 0.471 nan 8.270 nan 0.000 0.438 210 K N -0.509 119.665 120.400 -0.377 0.000 2.128 210 K HA -0.036 4.287 4.320 0.005 0.000 0.202 210 K C 0.572 176.828 176.600 -0.572 0.000 1.050 210 K CA 0.811 56.740 56.287 -0.596 0.000 0.966 210 K CB 0.371 32.197 32.500 -1.124 0.000 0.759 210 K HN 0.178 nan 8.250 nan 0.000 0.454 211 Y N 0.845 121.060 120.300 -0.141 0.000 2.681 211 Y HA 0.105 4.658 4.550 0.005 0.000 0.267 211 Y C 1.586 177.400 175.900 -0.143 0.000 1.166 211 Y CA -0.740 57.255 58.100 -0.174 0.000 1.209 211 Y CB -0.727 37.668 38.460 -0.108 0.000 1.161 211 Y HN 0.188 nan 8.280 nan 0.000 0.534 212 H N -0.263 118.835 119.070 0.046 0.000 2.431 212 H HA -0.226 4.333 4.556 0.005 0.000 0.297 212 H C 1.752 177.171 175.328 0.152 0.000 1.115 212 H CA 1.710 57.805 56.048 0.079 0.000 1.277 212 H CB 0.056 29.836 29.762 0.030 0.000 1.372 212 H HN 0.352 nan 8.280 nan 0.000 0.516 213 K N 0.924 121.237 120.400 -0.145 0.000 2.097 213 K HA -0.087 4.236 4.320 0.005 0.000 0.206 213 K C 1.379 178.040 176.600 0.102 0.000 1.049 213 K CA 1.242 57.541 56.287 0.020 0.000 0.933 213 K CB 0.105 32.550 32.500 -0.092 0.000 0.717 213 K HN 0.390 nan 8.250 nan 0.000 0.442 214 N N 0.549 119.281 118.700 0.054 0.000 2.336 214 N HA -0.020 4.722 4.740 0.005 0.000 0.189 214 N C -0.407 175.285 175.510 0.304 0.000 1.113 214 N CA 0.110 53.175 53.050 0.025 0.000 0.858 214 N CB 0.464 38.927 38.487 -0.040 0.000 0.970 214 N HN 0.069 nan 8.380 nan 0.000 0.471 215 L N 1.321 122.761 121.223 0.362 0.000 2.307 215 L HA 0.409 4.752 4.340 0.005 0.000 0.284 215 L C -0.835 176.287 176.870 0.420 0.000 1.023 215 L CA -0.660 54.444 54.840 0.440 0.000 0.810 215 L CB 1.838 44.122 42.059 0.375 0.000 1.231 215 L HN -0.297 nan 8.230 nan 0.000 0.423 216 V N 6.500 126.654 119.914 0.401 0.000 2.378 216 V HA 0.445 4.567 4.120 0.005 0.000 0.288 216 V C -0.114 176.152 176.094 0.286 0.000 1.016 216 V CA -0.576 61.881 62.300 0.262 0.000 0.840 216 V CB 1.450 33.333 31.823 0.100 0.000 0.994 216 V HN 0.588 nan 8.190 nan 0.000 0.431 217 L N 4.388 125.765 121.223 0.258 0.000 2.309 217 L HA 0.941 5.284 4.340 0.005 0.000 0.282 217 L C 0.182 177.129 176.870 0.129 0.000 1.036 217 L CA -0.338 54.610 54.840 0.180 0.000 0.806 217 L CB 1.742 43.807 42.059 0.011 0.000 1.220 217 L HN 0.762 nan 8.230 nan 0.000 0.429 218 A N 1.119 124.020 122.820 0.136 0.000 2.574 218 A HA 0.667 4.990 4.320 0.005 0.000 0.297 218 A C -0.279 177.557 177.584 0.421 0.000 1.062 218 A CA -0.500 51.654 52.037 0.195 0.000 0.686 218 A CB 1.760 20.697 19.000 -0.106 0.000 1.285 218 A HN 0.685 nan 8.150 nan 0.000 0.403 219 T N -0.845 113.980 114.554 0.452 0.000 2.754 219 T HA 0.604 4.957 4.350 0.005 0.000 0.286 219 T C -0.042 174.993 174.700 0.559 0.000 0.997 219 T CA -0.171 62.267 62.100 0.564 0.000 0.982 219 T CB 0.842 70.010 68.868 0.500 0.000 1.027 219 T HN 0.757 nan 8.240 nan 0.000 0.529 220 K N 1.373 122.081 120.400 0.512 0.000 2.865 220 K HA 0.141 4.464 4.320 0.005 0.000 0.259 220 K C -0.079 176.370 176.600 -0.252 0.000 1.236 220 K CA -0.548 55.861 56.287 0.204 0.000 1.024 220 K CB 0.070 32.760 32.500 0.317 0.000 1.344 220 K HN 0.755 nan 8.250 nan 0.000 0.558 221 N N 1.100 119.588 118.700 -0.355 0.000 2.485 221 N HA -0.071 4.672 4.740 0.005 0.000 0.199 221 N C 0.557 175.872 175.510 -0.325 0.000 1.236 221 N CA 0.297 52.939 53.050 -0.679 0.000 0.852 221 N CB -0.030 38.324 38.487 -0.223 0.000 1.018 221 N HN 0.300 nan 8.380 nan 0.000 0.457 222 T N 1.231 115.684 114.554 -0.168 0.000 2.649 222 T HA -0.134 4.218 4.350 0.005 0.000 0.268 222 T C -0.885 173.797 174.700 -0.029 0.000 1.036 222 T CA 1.661 63.763 62.100 0.004 0.000 1.157 222 T CB -1.233 67.706 68.868 0.118 0.000 0.861 222 T HN 0.450 nan 8.240 nan 0.000 0.445 223 P HA 0.253 nan 4.420 nan 0.000 0.255 223 P C 0.642 177.912 177.300 -0.049 0.000 1.301 223 P CA 0.212 63.259 63.100 -0.087 0.000 0.817 223 P CB -1.277 30.245 31.700 -0.297 0.000 1.259 224 I N -3.218 117.315 120.570 -0.061 0.000 6.572 224 I HA -0.290 3.883 4.170 0.005 0.000 0.126 224 I C -0.792 175.337 176.117 0.020 0.000 1.771 224 I CA 0.846 62.131 61.300 -0.025 0.000 2.241 224 I CB -2.204 35.762 38.000 -0.056 0.000 3.401 224 I HN 0.067 nan 8.210 nan 0.000 0.227 225 R N 0.715 121.257 120.500 0.070 0.000 2.771 225 R HA 0.418 4.761 4.340 0.005 0.000 0.274 225 R C 0.052 176.461 176.300 0.182 0.000 0.987 225 R CA -0.765 55.404 56.100 0.115 0.000 0.908 225 R CB 0.941 31.318 30.300 0.129 0.000 1.213 225 R HN 0.279 nan 8.270 nan 0.000 0.468 226 D N 0.909 121.385 120.400 0.126 0.000 2.837 226 D HA -0.166 4.477 4.640 0.005 0.000 0.230 226 D C 0.198 176.522 176.300 0.040 0.000 1.152 226 D CA 1.137 55.181 54.000 0.073 0.000 0.736 226 D CB -0.602 40.220 40.800 0.037 0.000 1.084 226 D HN 0.564 nan 8.370 nan 0.000 0.429 227 D N -0.436 120.037 120.400 0.122 0.000 2.097 227 D HA -0.071 4.571 4.640 0.005 0.000 0.195 227 D C 2.083 178.416 176.300 0.054 0.000 0.989 227 D CA 1.805 55.897 54.000 0.152 0.000 0.827 227 D CB -0.221 40.644 40.800 0.108 0.000 0.966 227 D HN 0.464 nan 8.370 nan 0.000 0.456 228 A N 0.559 123.340 122.820 -0.064 0.000 1.873 228 A HA 0.032 4.355 4.320 0.005 0.000 0.215 228 A C 2.388 179.719 177.584 -0.422 0.000 1.186 228 A CA 2.002 53.889 52.037 -0.249 0.000 0.616 228 A CB -1.158 17.330 19.000 -0.853 0.000 0.823 228 A HN 0.292 nan 8.150 nan 0.000 0.442 229 G N -0.981 107.603 108.800 -0.360 0.000 2.440 229 G HA2 -0.196 3.767 3.960 0.005 0.000 0.218 229 G HA3 -0.196 3.767 3.960 0.005 0.000 0.218 229 G C 1.565 176.419 174.900 -0.077 0.000 1.154 229 G CA 1.749 46.812 45.100 -0.061 0.000 0.767 229 G HN 0.438 nan 8.290 nan 0.000 0.552 230 T N 0.822 115.303 114.554 -0.121 0.000 2.737 230 T HA -0.064 4.289 4.350 0.005 0.000 0.265 230 T C 2.031 176.650 174.700 -0.135 0.000 1.038 230 T CA 1.370 63.376 62.100 -0.155 0.000 1.144 230 T CB -0.284 68.338 68.868 -0.410 0.000 0.866 230 T HN 0.146 nan 8.240 nan 0.000 0.434 231 D N 0.993 121.375 120.400 -0.031 0.000 2.123 231 D HA -0.047 4.596 4.640 0.005 0.000 0.196 231 D C 2.453 178.626 176.300 -0.212 0.000 0.992 231 D CA 0.962 54.947 54.000 -0.025 0.000 0.833 231 D CB -0.326 40.616 40.800 0.237 0.000 0.954 231 D HN 0.243 nan 8.370 nan 0.000 0.455 232 S N -0.069 115.570 115.700 -0.101 0.000 2.355 232 S HA -0.052 4.421 4.470 0.005 0.000 0.222 232 S C 2.183 176.647 174.600 -0.227 0.000 1.031 232 S CA 0.510 58.662 58.200 -0.080 0.000 0.993 232 S CB -0.033 63.224 63.200 0.096 0.000 0.859 232 S HN 0.262 nan 8.310 nan 0.000 0.453 233 I N 0.800 121.190 120.570 -0.301 0.000 2.286 233 I HA -0.100 4.073 4.170 0.005 0.000 0.245 233 I C 2.151 177.708 176.117 -0.934 0.000 1.104 233 I CA 0.756 61.737 61.300 -0.532 0.000 1.397 233 I CB -0.353 37.401 38.000 -0.410 0.000 1.072 233 I HN 0.138 nan 8.210 nan 0.000 0.417 234 V N 0.821 120.286 119.914 -0.749 0.000 2.270 234 V HA -0.260 3.862 4.120 0.005 0.000 0.245 234 V C 2.702 178.416 176.094 -0.632 0.000 1.043 234 V CA 2.219 64.123 62.300 -0.661 0.000 1.014 234 V CB -0.761 30.756 31.823 -0.510 0.000 0.645 234 V HN 0.595 nan 8.190 nan 0.000 0.447 235 S N 1.077 116.132 115.700 -1.074 0.000 2.400 235 S HA -0.148 4.325 4.470 0.005 0.000 0.232 235 S C 2.097 176.511 174.600 -0.310 0.000 1.025 235 S CA 1.649 59.132 58.200 -1.195 0.000 0.993 235 S CB -1.040 61.432 63.200 -1.212 0.000 0.808 235 S HN 0.569 nan 8.310 nan 0.000 0.478 236 G N 0.608 109.230 108.800 -0.297 0.000 2.442 236 G HA2 -0.091 3.872 3.960 0.005 0.000 0.219 236 G HA3 -0.091 3.872 3.960 0.005 0.000 0.219 236 G C 1.085 175.998 174.900 0.023 0.000 1.141 236 G CA 0.881 45.912 45.100 -0.115 0.000 0.763 236 G HN 0.521 nan 8.290 nan 0.000 0.554 237 F N -0.448 119.500 119.950 -0.003 0.000 2.126 237 F HA 0.024 4.554 4.527 0.005 0.000 0.299 237 F C 2.285 178.154 175.800 0.115 0.000 1.096 237 F CA 0.309 58.336 58.000 0.045 0.000 1.255 237 F CB -0.967 38.021 39.000 -0.020 0.000 0.997 237 F HN 0.376 nan 8.300 nan 0.000 0.479 238 W N 0.915 122.292 121.300 0.128 0.000 2.381 238 W HA -0.124 4.539 4.660 0.005 0.000 0.301 238 W C 1.891 178.460 176.519 0.083 0.000 1.205 238 W CA 1.529 58.949 57.345 0.124 0.000 1.285 238 W CB -0.657 28.908 29.460 0.176 0.000 1.133 238 W HN -0.031 nan 8.180 nan 0.000 0.521 239 L N 0.582 121.763 121.223 -0.069 0.000 2.191 239 L HA -0.186 4.157 4.340 0.005 0.000 0.212 239 L C 2.246 179.012 176.870 -0.173 0.000 1.103 239 L CA 1.517 56.205 54.840 -0.254 0.000 0.769 239 L CB -0.849 41.236 42.059 0.043 0.000 0.908 239 L HN -0.122 nan 8.230 nan 0.000 0.438 240 S N -0.460 115.242 115.700 0.003 0.000 2.603 240 S HA 0.150 4.623 4.470 0.005 0.000 0.220 240 S C 1.467 176.037 174.600 -0.050 0.000 0.967 240 S CA 0.630 58.847 58.200 0.027 0.000 0.920 240 S CB 0.366 63.679 63.200 0.187 0.000 0.773 240 S HN 0.633 nan 8.310 nan 0.000 0.529 241 G N 1.381 110.115 108.800 -0.111 0.000 2.143 241 G HA2 -0.244 3.719 3.960 0.005 0.000 0.248 241 G HA3 -0.244 3.719 3.960 0.005 0.000 0.248 241 G C 0.539 175.329 174.900 -0.185 0.000 0.991 241 G CA 0.367 45.339 45.100 -0.213 0.000 0.689 241 G HN 0.522 nan 8.290 nan 0.000 0.522 242 L N -0.456 120.767 121.223 -0.001 0.000 2.509 242 L HA 0.283 4.626 4.340 0.005 0.000 0.222 242 L C 1.464 178.393 176.870 0.098 0.000 1.123 242 L CA 0.836 55.679 54.840 0.005 0.000 0.856 242 L CB -0.034 42.034 42.059 0.015 0.000 0.985 242 L HN 0.765 nan 8.230 nan 0.000 0.456 243 C N -4.777 114.653 119.300 0.217 0.000 3.090 243 C HA 0.375 4.838 4.460 0.005 0.000 0.347 243 C C 0.496 175.748 174.990 0.437 0.000 1.147 243 C CA -0.983 58.230 59.018 0.325 0.000 1.305 243 C CB 1.445 29.375 27.740 0.316 0.000 1.692 243 C HN 0.067 nan 8.230 nan 0.000 0.506 244 D N 1.046 121.715 120.400 0.447 0.000 2.323 244 D HA 0.143 4.786 4.640 0.005 0.000 0.209 244 D C 0.316 176.954 176.300 0.563 0.000 0.973 244 D CA 1.221 55.516 54.000 0.491 0.000 0.874 244 D CB 0.228 41.267 40.800 0.398 0.000 0.930 244 D HN 0.645 nan 8.370 nan 0.000 0.521 245 N N -0.008 118.930 118.700 0.398 0.000 2.277 245 N HA 0.196 4.939 4.740 0.005 0.000 0.286 245 N C -1.105 174.467 175.510 0.104 0.000 1.140 245 N CA -0.684 52.428 53.050 0.104 0.000 0.799 245 N CB 2.294 40.798 38.487 0.029 0.000 1.596 245 N HN 0.071 nan 8.380 nan 0.000 0.473 246 W N 0.749 121.830 121.300 -0.365 0.000 2.929 246 W HA 0.837 5.500 4.660 0.005 0.000 0.345 246 W C -0.780 175.560 176.519 -0.298 0.000 1.151 246 W CA -0.783 56.414 57.345 -0.247 0.000 1.111 246 W CB 0.754 30.105 29.460 -0.183 0.000 1.449 246 W HN 0.623 nan 8.180 nan 0.000 0.572 247 G N 0.687 109.318 108.800 -0.281 0.000 2.529 247 G HA2 0.517 4.480 3.960 0.005 0.000 0.238 247 G HA3 0.517 4.480 3.960 0.005 0.000 0.238 247 G C -1.510 173.299 174.900 -0.152 0.000 1.207 247 G CA -0.029 44.714 45.100 -0.596 0.000 0.928 247 G HN 1.192 nan 8.290 nan 0.000 0.495 248 S N -1.579 114.055 115.700 -0.110 0.000 2.550 248 S HA 0.712 5.185 4.470 0.005 0.000 0.270 248 S C -1.080 173.593 174.600 0.120 0.000 1.145 248 S CA 0.123 58.382 58.200 0.099 0.000 0.852 248 S CB 1.622 64.831 63.200 0.015 0.000 1.119 248 S HN 1.545 nan 8.310 nan 0.000 0.465 249 S N 1.360 117.120 115.700 0.100 0.000 2.448 249 S HA 0.556 5.029 4.470 0.005 0.000 0.320 249 S C -0.573 173.967 174.600 -0.099 0.000 1.071 249 S CA -0.344 57.715 58.200 -0.235 0.000 1.113 249 S CB 0.182 63.107 63.200 -0.459 0.000 0.972 249 S HN 0.734 nan 8.310 nan 0.000 0.465 250 T N 4.702 119.137 114.554 -0.198 0.000 2.727 250 T HA 0.267 4.620 4.350 0.005 0.000 0.298 250 T C -0.765 174.020 174.700 0.141 0.000 0.942 250 T CA -0.307 61.791 62.100 -0.003 0.000 0.997 250 T CB 0.543 69.435 68.868 0.039 0.000 0.917 250 T HN 0.601 nan 8.240 nan 0.000 0.487 251 D N 2.216 122.712 120.400 0.160 0.000 2.425 251 D HA 0.228 4.871 4.640 0.005 0.000 0.240 251 D C 1.383 177.841 176.300 0.263 0.000 1.080 251 D CA -0.592 53.543 54.000 0.224 0.000 0.836 251 D CB 1.406 42.337 40.800 0.219 0.000 1.125 251 D HN 0.474 nan 8.370 nan 0.000 0.525 252 T N 0.224 114.930 114.554 0.253 0.000 3.085 252 T HA -0.064 4.289 4.350 0.005 0.000 0.263 252 T C 1.692 176.552 174.700 0.268 0.000 1.127 252 T CA 0.191 62.429 62.100 0.230 0.000 1.103 252 T CB -0.409 68.571 68.868 0.186 0.000 0.921 252 T HN 0.471 nan 8.240 nan 0.000 0.510 253 W N 2.924 124.345 121.300 0.201 0.000 2.387 253 W HA -0.068 4.595 4.660 0.004 0.000 0.272 253 W C 2.450 179.144 176.519 0.292 0.000 1.224 253 W CA 0.998 58.482 57.345 0.232 0.000 1.210 253 W CB -0.058 29.457 29.460 0.092 0.000 1.125 253 W HN 0.437 nan 8.180 nan 0.000 0.572 254 K N -0.364 120.299 120.400 0.439 0.000 2.152 254 K HA -0.258 4.065 4.320 0.005 0.000 0.206 254 K C 1.931 178.683 176.600 0.252 0.000 1.048 254 K CA 1.475 57.932 56.287 0.284 0.000 0.933 254 K CB -1.313 31.303 32.500 0.193 0.000 0.721 254 K HN 0.266 nan 8.250 nan 0.000 0.447 255 W N 0.879 122.273 121.300 0.158 0.000 2.363 255 W HA -0.182 4.481 4.660 0.005 0.000 0.296 255 W C 1.532 178.128 176.519 0.129 0.000 1.212 255 W CA 1.125 58.548 57.345 0.130 0.000 1.260 255 W CB -0.275 29.269 29.460 0.140 0.000 1.131 255 W HN 0.315 nan 8.180 nan 0.000 0.530 256 W N 1.764 123.206 121.300 0.237 0.000 2.409 256 W HA -0.153 4.510 4.660 0.006 0.000 0.299 256 W C 2.265 178.762 176.519 -0.037 0.000 1.203 256 W CA 1.799 59.245 57.345 0.169 0.000 1.298 256 W CB -0.468 29.216 29.460 0.373 0.000 1.127 256 W HN -0.284 nan 8.180 nan 0.000 0.528 257 E N 0.485 120.799 120.200 0.190 0.000 2.118 257 E HA -0.206 4.147 4.350 0.005 0.000 0.195 257 E C 1.830 178.074 176.600 -0.593 0.000 0.992 257 E CA 1.206 57.506 56.400 -0.168 0.000 0.804 257 E CB -0.385 29.341 29.700 0.043 0.000 0.741 257 E HN 0.264 nan 8.360 nan 0.000 0.458 258 K N -0.036 120.001 120.400 -0.604 0.000 2.486 258 K HA -0.046 4.277 4.320 0.005 0.000 0.194 258 K C -0.004 176.110 176.600 -0.810 0.000 1.033 258 K CA 0.284 56.040 56.287 -0.885 0.000 1.004 258 K CB -0.285 31.291 32.500 -1.540 0.000 0.798 258 K HN 0.353 nan 8.250 nan 0.000 0.495 259 H N -2.050 116.713 119.070 -0.512 0.000 2.992 259 H HA -0.182 4.377 4.556 0.005 0.000 0.266 259 H C -0.505 174.696 175.328 -0.211 0.000 1.200 259 H CA 0.355 56.185 56.048 -0.363 0.000 1.135 259 H CB -2.209 27.381 29.762 -0.288 0.000 1.282 259 H HN 0.078 nan 8.280 nan 0.000 0.351 260 Y N 0.947 121.028 120.300 -0.365 0.000 2.326 260 Y HA 0.331 4.884 4.550 0.005 0.000 0.333 260 Y C 1.724 177.511 175.900 -0.189 0.000 1.240 260 Y CA 0.049 57.828 58.100 -0.534 0.000 1.365 260 Y CB 0.836 38.407 38.460 -1.481 0.000 1.289 260 Y HN 0.368 nan 8.280 nan 0.000 0.548 261 T N -1.854 112.698 114.554 -0.003 0.000 1.672 261 T HA 0.233 4.586 4.350 0.005 0.000 0.180 261 T C 0.254 174.786 174.700 -0.281 0.000 0.699 261 T CA -0.690 61.193 62.100 -0.363 0.000 1.153 261 T CB -0.021 68.221 68.868 -1.042 0.000 3.217 261 T HN 0.324 nan 8.240 nan 0.000 0.426 262 N N 2.181 120.293 118.700 -0.980 0.000 2.374 262 N HA 0.143 4.885 4.740 0.005 0.000 0.241 262 N C -0.458 174.943 175.510 -0.180 0.000 1.262 262 N CA 0.312 53.072 53.050 -0.482 0.000 0.880 262 N CB 0.133 38.313 38.487 -0.512 0.000 1.105 262 N HN 0.614 nan 8.380 nan 0.000 0.438 263 T N 4.190 118.630 114.554 -0.190 0.000 2.866 263 T HA 0.013 4.366 4.350 0.005 0.000 0.293 263 T C 0.455 174.926 174.700 -0.382 0.000 1.005 263 T CA 0.412 62.266 62.100 -0.411 0.000 1.162 263 T CB -0.429 68.025 68.868 -0.692 0.000 0.968 263 T HN 0.502 nan 8.240 nan 0.000 0.530 264 F N -1.711 118.258 119.950 0.032 0.000 2.841 264 F HA -0.228 4.302 4.527 0.005 0.000 0.384 264 F C 0.853 176.587 175.800 -0.111 0.000 0.622 264 F CA 0.942 58.909 58.000 -0.054 0.000 1.044 264 F CB -1.952 37.040 39.000 -0.014 0.000 1.571 264 F HN 0.674 nan 8.300 nan 0.000 0.296 265 E N 1.789 121.972 120.200 -0.027 0.000 2.392 265 E HA 0.366 4.719 4.350 0.005 0.000 0.264 265 E C 0.573 177.097 176.600 -0.126 0.000 1.024 265 E CA 0.595 56.937 56.400 -0.097 0.000 0.903 265 E CB 0.869 30.444 29.700 -0.208 0.000 0.963 265 E HN 0.318 nan 8.360 nan 0.000 0.432 266 T N 0.271 114.767 114.554 -0.098 0.000 2.916 266 T HA 0.579 4.932 4.350 0.005 0.000 0.292 266 T C 0.781 175.425 174.700 -0.092 0.000 1.064 266 T CA -0.174 61.872 62.100 -0.090 0.000 1.011 266 T CB 1.659 70.491 68.868 -0.061 0.000 1.152 266 T HN 0.728 nan 8.240 nan 0.000 0.510 267 G N 0.677 109.425 108.800 -0.086 0.000 2.153 267 G HA2 -0.234 3.729 3.960 0.005 0.000 0.252 267 G HA3 -0.234 3.729 3.960 0.005 0.000 0.252 267 G C 0.025 174.870 174.900 -0.092 0.000 0.994 267 G CA 0.418 45.469 45.100 -0.082 0.000 0.698 267 G HN 0.935 nan 8.290 nan 0.000 0.521 268 R N 0.280 120.706 120.500 -0.123 0.000 2.514 268 R HA 0.707 5.050 4.340 0.005 0.000 0.301 268 R C 0.623 176.861 176.300 -0.104 0.000 0.962 268 R CA -0.058 55.966 56.100 -0.126 0.000 0.882 268 R CB 1.018 31.191 30.300 -0.211 0.000 1.143 268 R HN 0.614 nan 8.270 nan 0.000 0.452 269 A N 4.575 127.369 122.820 -0.043 0.000 2.511 269 A HA 0.125 4.448 4.320 0.005 0.000 0.242 269 A C 0.226 177.855 177.584 0.074 0.000 1.069 269 A CA -0.240 51.797 52.037 -0.000 0.000 0.763 269 A CB 0.158 19.178 19.000 0.033 0.000 1.001 269 A HN 0.905 nan 8.150 nan 0.000 0.498 270 R N 1.456 122.004 120.500 0.079 0.000 2.679 270 R HA 0.496 4.839 4.340 0.005 0.000 0.269 270 R C -0.781 175.724 176.300 0.341 0.000 1.076 270 R CA 0.242 56.457 56.100 0.192 0.000 1.160 270 R CB 0.332 30.610 30.300 -0.037 0.000 1.054 270 R HN 0.811 nan 8.270 nan 0.000 0.507 271 D N 0.804 121.498 120.400 0.489 0.000 3.103 271 D HA 0.071 4.714 4.640 0.005 0.000 0.337 271 D C 0.692 177.155 176.300 0.271 0.000 1.356 271 D CA -0.820 53.432 54.000 0.420 0.000 0.951 271 D CB 0.170 41.136 40.800 0.278 0.000 1.438 271 D HN 0.459 nan 8.370 nan 0.000 0.562 272 M N -0.565 119.011 119.600 -0.040 0.000 2.358 272 M HA -0.006 4.477 4.480 0.005 0.000 0.264 272 M C 1.729 177.399 176.300 -1.050 0.000 1.064 272 M CA 1.175 56.131 55.300 -0.574 0.000 1.093 272 M CB -0.318 31.988 32.600 -0.490 0.000 1.401 272 M HN 0.278 nan 8.290 nan 0.000 0.440 273 R N -0.601 119.409 120.500 -0.816 0.000 2.241 273 R HA -0.050 4.293 4.340 0.005 0.000 0.224 273 R C 2.196 178.117 176.300 -0.632 0.000 1.101 273 R CA 1.081 56.515 56.100 -1.110 0.000 0.995 273 R CB -0.337 28.866 30.300 -1.829 0.000 0.870 273 R HN 0.290 nan 8.270 nan 0.000 0.463 274 S N 0.781 116.442 115.700 -0.067 0.000 2.382 274 S HA -0.170 4.303 4.470 0.005 0.000 0.228 274 S C 1.574 176.226 174.600 0.086 0.000 1.027 274 S CA 1.359 59.781 58.200 0.371 0.000 0.991 274 S CB -0.299 63.266 63.200 0.607 0.000 0.823 274 S HN 0.550 nan 8.310 nan 0.000 0.469 275 Y N 1.189 121.336 120.300 -0.255 0.000 2.574 275 Y HA 0.359 4.912 4.550 0.005 0.000 0.294 275 Y C 1.456 176.950 175.900 -0.676 0.000 1.142 275 Y CA -0.137 57.653 58.100 -0.518 0.000 1.314 275 Y CB -0.872 36.910 38.460 -1.130 0.000 0.991 275 Y HN 0.148 nan 8.280 nan 0.000 0.555 276 A N -0.823 121.604 122.820 -0.656 0.000 2.545 276 A HA 0.459 4.782 4.320 0.005 0.000 0.277 276 A C 1.322 178.077 177.584 -1.381 0.000 1.301 276 A CA 0.279 51.591 52.037 -1.208 0.000 0.935 276 A CB -0.331 18.200 19.000 -0.782 0.000 1.093 276 A HN 0.308 nan 8.150 nan 0.000 0.519 277 S N -0.743 114.340 115.700 -1.028 0.000 2.687 277 S HA 0.109 4.581 4.470 0.005 0.000 0.247 277 S C 0.410 174.168 174.600 -1.404 0.000 1.050 277 S CA -0.419 57.254 58.200 -0.877 0.000 1.063 277 S CB 0.244 63.251 63.200 -0.321 0.000 1.039 277 S HN 0.720 nan 8.310 nan 0.000 0.580 278 E N 3.255 122.682 120.200 -1.289 0.000 2.366 278 E HA 0.098 4.450 4.350 0.005 0.000 0.266 278 E C -2.722 173.506 176.600 -0.620 0.000 1.015 278 E CA -1.958 53.757 56.400 -1.142 0.000 0.906 278 E CB 0.491 30.006 29.700 -0.308 0.000 0.979 278 E HN 0.016 nan 8.360 nan 0.000 0.443 279 P HA -0.066 nan 4.420 nan 0.000 0.265 279 P C -0.216 176.998 177.300 -0.144 0.000 1.187 279 P CA 0.181 63.004 63.100 -0.462 0.000 0.766 279 P CB 0.662 31.897 31.700 -0.776 0.000 0.820 280 E N 1.336 121.515 120.200 -0.035 0.000 2.049 280 E HA -0.217 4.135 4.350 0.005 0.000 0.198 280 E C 1.912 178.575 176.600 0.104 0.000 1.007 280 E CA 2.377 58.825 56.400 0.080 0.000 0.809 280 E CB -0.688 29.150 29.700 0.230 0.000 0.749 280 E HN 0.528 nan 8.360 nan 0.000 0.450 281 S N 0.147 115.931 115.700 0.140 0.000 2.419 281 S HA -0.177 4.295 4.470 0.005 0.000 0.233 281 S C 2.014 176.708 174.600 0.158 0.000 1.016 281 S CA 1.214 59.554 58.200 0.234 0.000 0.974 281 S CB -0.250 63.118 63.200 0.280 0.000 0.786 281 S HN 0.235 nan 8.310 nan 0.000 0.492 282 M N 1.237 120.886 119.600 0.081 0.000 2.175 282 M HA 0.040 4.523 4.480 0.005 0.000 0.264 282 M C 1.864 178.159 176.300 -0.008 0.000 1.063 282 M CA 1.385 56.705 55.300 0.034 0.000 1.119 282 M CB -0.387 32.260 32.600 0.077 0.000 1.377 282 M HN 0.305 nan 8.290 nan 0.000 0.415 283 I N 0.540 121.129 120.570 0.032 0.000 2.151 283 I HA -0.317 3.856 4.170 0.005 0.000 0.243 283 I C 2.604 178.730 176.117 0.015 0.000 1.080 283 I CA 1.526 62.872 61.300 0.076 0.000 1.339 283 I CB -0.772 37.274 38.000 0.078 0.000 1.039 283 I HN 0.386 nan 8.210 nan 0.000 0.409 284 A N 0.318 123.091 122.820 -0.078 0.000 1.933 284 A HA -0.199 4.124 4.320 0.005 0.000 0.218 284 A C 2.309 179.488 177.584 -0.674 0.000 1.175 284 A CA 1.586 53.421 52.037 -0.338 0.000 0.628 284 A CB -0.547 18.323 19.000 -0.216 0.000 0.814 284 A HN 0.353 nan 8.150 nan 0.000 0.444 285 M N -0.660 118.677 119.600 -0.438 0.000 2.132 285 M HA -0.154 4.329 4.480 0.005 0.000 0.263 285 M C 1.986 178.095 176.300 -0.319 0.000 1.065 285 M CA 1.579 56.603 55.300 -0.460 0.000 1.122 285 M CB -0.380 31.870 32.600 -0.582 0.000 1.365 285 M HN 0.454 nan 8.290 nan 0.000 0.411 286 E N 0.147 120.226 120.200 -0.202 0.000 2.077 286 E HA -0.204 4.149 4.350 0.005 0.000 0.193 286 E C 1.991 178.588 176.600 -0.003 0.000 0.989 286 E CA 1.401 57.761 56.400 -0.067 0.000 0.800 286 E CB -0.243 29.465 29.700 0.013 0.000 0.746 286 E HN 0.578 nan 8.360 nan 0.000 0.452 287 M N 0.224 119.795 119.600 -0.049 0.000 2.117 287 M HA -0.169 4.313 4.480 0.005 0.000 0.262 287 M C 2.523 178.834 176.300 0.019 0.000 1.065 287 M CA 1.308 56.654 55.300 0.076 0.000 1.114 287 M CB -0.277 32.317 32.600 -0.011 0.000 1.361 287 M HN 0.159 nan 8.290 nan 0.000 0.408 288 M N 0.705 120.050 119.600 -0.424 0.000 2.108 288 M HA -0.240 4.243 4.480 0.005 0.000 0.261 288 M C 1.437 177.884 176.300 0.245 0.000 1.066 288 M CA 1.848 57.079 55.300 -0.114 0.000 1.107 288 M CB -0.296 32.190 32.600 -0.190 0.000 1.356 288 M HN 0.223 nan 8.290 nan 0.000 0.406 289 N N 0.168 119.005 118.700 0.228 0.000 2.137 289 N HA -0.162 4.581 4.740 0.005 0.000 0.190 289 N C 1.590 177.312 175.510 0.354 0.000 1.017 289 N CA 1.751 55.013 53.050 0.354 0.000 0.859 289 N CB -0.739 37.941 38.487 0.322 0.000 1.002 289 N HN 0.298 nan 8.380 nan 0.000 0.428 290 V N 0.170 120.224 119.914 0.234 0.000 2.273 290 V HA -0.188 3.935 4.120 0.005 0.000 0.242 290 V C 1.933 178.010 176.094 -0.030 0.000 1.035 290 V CA 1.205 63.486 62.300 -0.031 0.000 1.013 290 V CB -0.875 30.789 31.823 -0.265 0.000 0.652 290 V HN 0.204 nan 8.190 nan 0.000 0.452 291 Y N 2.391 122.764 120.300 0.122 0.000 2.030 291 Y HA -0.413 4.140 4.550 0.005 0.000 0.272 291 Y C 2.837 178.769 175.900 0.054 0.000 1.185 291 Y CA 2.937 61.138 58.100 0.167 0.000 1.120 291 Y CB -0.789 37.917 38.460 0.410 0.000 0.955 291 Y HN 0.440 nan 8.280 nan 0.000 0.495 292 T N -2.985 111.637 114.554 0.113 0.000 3.035 292 T HA 0.009 4.362 4.350 0.005 0.000 0.268 292 T C 1.895 176.631 174.700 0.060 0.000 1.109 292 T CA 0.869 62.947 62.100 -0.037 0.000 1.119 292 T CB -0.854 68.058 68.868 0.073 0.000 0.900 292 T HN 0.438 nan 8.240 nan 0.000 0.503 293 G N 0.024 108.944 108.800 0.200 0.000 2.985 293 G HA2 0.441 4.404 3.960 0.005 0.000 0.209 293 G HA3 0.441 4.404 3.960 0.005 0.000 0.209 293 G C 1.165 176.315 174.900 0.416 0.000 1.165 293 G CA -0.042 45.284 45.100 0.377 0.000 0.776 293 G HN 1.139 nan 8.290 nan 0.000 0.541 294 G N -1.260 107.584 108.800 0.074 0.000 2.179 294 G HA2 -0.013 3.950 3.960 0.005 0.000 0.220 294 G HA3 -0.013 3.950 3.960 0.005 0.000 0.220 294 G C 0.796 175.283 174.900 -0.689 0.000 0.990 294 G CA 0.147 45.164 45.100 -0.138 0.000 0.646 294 G HN 1.013 nan 8.290 nan 0.000 0.517 295 G N -1.321 106.983 108.800 -0.827 0.000 2.636 295 G HA2 0.501 4.464 3.960 0.005 0.000 0.246 295 G HA3 0.501 4.464 3.960 0.005 0.000 0.246 295 G C 0.666 175.017 174.900 -0.915 0.000 1.216 295 G CA 1.190 45.299 45.100 -1.652 0.000 0.854 295 G HN 0.787 nan 8.290 nan 0.000 0.572 296 T N -1.078 112.926 114.554 -0.916 0.000 3.259 296 T HA 0.188 4.540 4.350 0.005 0.000 0.287 296 T C -0.303 174.176 174.700 -0.367 0.000 0.874 296 T CA 0.032 61.858 62.100 -0.457 0.000 0.878 296 T CB 0.272 68.934 68.868 -0.344 0.000 1.223 296 T HN 0.289 nan 8.240 nan 0.000 0.630 297 V N 2.389 121.913 119.914 -0.650 0.000 2.531 297 V HA 0.598 4.721 4.120 0.005 0.000 0.301 297 V C -1.559 174.199 176.094 -0.560 0.000 1.034 297 V CA -0.868 61.197 62.300 -0.392 0.000 0.865 297 V CB 1.407 33.075 31.823 -0.259 0.000 0.995 297 V HN 0.343 nan 8.190 nan 0.000 0.424 298 Y N 3.422 123.697 120.300 -0.041 0.000 2.350 298 Y HA 0.653 5.206 4.550 0.005 0.000 0.338 298 Y C 0.200 175.954 175.900 -0.244 0.000 0.961 298 Y CA -0.560 57.458 58.100 -0.136 0.000 1.100 298 Y CB 1.895 40.391 38.460 0.059 0.000 1.179 298 Y HN 0.607 nan 8.280 nan 0.000 0.454 299 N N 2.011 120.459 118.700 -0.419 0.000 2.455 299 N HA 0.636 5.379 4.740 0.005 0.000 0.278 299 N C -1.958 173.064 175.510 -0.814 0.000 1.291 299 N CA -0.975 51.856 53.050 -0.365 0.000 0.780 299 N CB 1.696 40.081 38.487 -0.169 0.000 1.520 299 N HN 0.417 nan 8.380 nan 0.000 0.486 300 F N -0.175 119.789 119.950 0.024 0.000 2.619 300 F HA 0.474 5.004 4.527 0.005 0.000 0.308 300 F C -0.084 175.764 175.800 0.081 0.000 1.097 300 F CA -0.586 57.447 58.000 0.054 0.000 0.953 300 F CB 2.074 41.109 39.000 0.058 0.000 1.287 300 F HN 0.244 nan 8.300 nan 0.000 0.446 301 E N 0.132 120.502 120.200 0.283 0.000 2.413 301 E HA 0.380 4.733 4.350 0.005 0.000 0.277 301 E C -1.726 174.958 176.600 0.140 0.000 0.958 301 E CA -0.974 55.551 56.400 0.208 0.000 0.779 301 E CB 2.894 32.769 29.700 0.291 0.000 1.278 301 E HN 0.674 nan 8.360 nan 0.000 0.456 302 C N 1.427 120.657 119.300 -0.116 0.000 2.514 302 C HA 0.477 4.940 4.460 0.005 0.000 0.392 302 C C 1.774 176.524 174.990 -0.400 0.000 1.294 302 C CA 0.180 58.954 59.018 -0.407 0.000 1.957 302 C CB -0.663 26.288 27.740 -1.316 0.000 2.541 302 C HN 0.901 nan 8.230 nan 0.000 0.569 303 A N 4.533 127.110 122.820 -0.405 0.000 2.024 303 A HA 0.033 4.356 4.320 0.005 0.000 0.220 303 A C 2.247 179.502 177.584 -0.547 0.000 1.164 303 A CA 2.043 53.902 52.037 -0.295 0.000 0.643 303 A CB -0.659 18.319 19.000 -0.037 0.000 0.806 303 A HN 1.469 nan 8.150 nan 0.000 0.451 304 A N -1.963 120.200 122.820 -1.096 0.000 2.015 304 A HA -0.015 4.308 4.320 0.005 0.000 0.219 304 A C 2.024 179.430 177.584 -0.296 0.000 1.163 304 A CA 1.648 53.123 52.037 -0.937 0.000 0.646 304 A CB -0.485 17.810 19.000 -1.176 0.000 0.806 304 A HN 0.731 nan 8.150 nan 0.000 0.448 305 Y N 0.629 120.730 120.300 -0.332 0.000 2.353 305 Y HA -0.009 4.544 4.550 0.005 0.000 0.294 305 Y C 2.655 178.534 175.900 -0.036 0.000 1.135 305 Y CA 1.844 59.881 58.100 -0.105 0.000 1.176 305 Y CB -0.429 37.977 38.460 -0.092 0.000 1.124 305 Y HN 0.313 nan 8.280 nan 0.000 0.537 306 T N -2.040 112.414 114.554 -0.166 0.000 3.088 306 T HA -0.021 4.332 4.350 0.005 0.000 0.259 306 T C 1.188 175.862 174.700 -0.043 0.000 1.122 306 T CA 0.957 62.941 62.100 -0.194 0.000 1.095 306 T CB -0.311 68.535 68.868 -0.037 0.000 0.930 306 T HN 0.305 nan 8.240 nan 0.000 0.508 307 F N 0.376 120.152 119.950 -0.289 0.000 2.102 307 F HA 0.700 5.230 4.527 0.005 0.000 0.245 307 F C -0.323 175.227 175.800 -0.417 0.000 1.049 307 F CA -0.988 56.738 58.000 -0.457 0.000 1.227 307 F CB 1.029 39.802 39.000 -0.379 0.000 1.527 307 F HN 0.136 nan 8.300 nan 0.000 0.624 308 M N 0.648 119.928 119.600 -0.535 0.000 2.484 308 M HA 0.371 4.854 4.480 0.005 0.000 0.292 308 M C -1.963 174.110 176.300 -0.378 0.000 1.123 308 M CA -0.187 54.737 55.300 -0.626 0.000 0.910 308 M CB 1.891 33.776 32.600 -1.191 0.000 1.782 308 M HN 0.377 nan 8.290 nan 0.000 0.512 309 T N -0.482 113.919 114.554 -0.255 0.000 2.900 309 T HA 0.530 4.883 4.350 0.005 0.000 0.295 309 T C -0.071 174.565 174.700 -0.107 0.000 1.044 309 T CA -0.610 61.410 62.100 -0.134 0.000 0.995 309 T CB 1.516 70.326 68.868 -0.096 0.000 1.072 309 T HN 0.816 nan 8.240 nan 0.000 0.473 310 N N 1.813 120.481 118.700 -0.054 0.000 2.710 310 N HA -0.185 4.558 4.740 0.005 0.000 0.249 310 N C -0.282 175.184 175.510 -0.075 0.000 1.059 310 N CA 1.390 54.409 53.050 -0.051 0.000 0.720 310 N CB -1.179 37.278 38.487 -0.050 0.000 0.983 310 N HN 0.940 nan 8.380 nan 0.000 0.544 311 D N -2.582 117.756 120.400 -0.103 0.000 3.059 311 D HA -0.167 4.476 4.640 0.005 0.000 0.220 311 D C -0.450 175.758 176.300 -0.155 0.000 1.169 311 D CA 0.972 54.895 54.000 -0.129 0.000 0.902 311 D CB -1.187 39.574 40.800 -0.065 0.000 1.116 311 D HN 0.320 nan 8.370 nan 0.000 0.417 312 V N 0.893 120.702 119.914 -0.174 0.000 2.311 312 V HA 0.305 4.428 4.120 0.005 0.000 0.275 312 V C -1.924 174.033 176.094 -0.229 0.000 1.022 312 V CA -1.437 60.760 62.300 -0.170 0.000 0.830 312 V CB 1.647 33.383 31.823 -0.144 0.000 1.012 312 V HN -0.146 nan 8.190 nan 0.000 0.452 313 P HA 0.125 nan 4.420 nan 0.000 0.266 313 P C 0.272 177.468 177.300 -0.174 0.000 1.195 313 P CA 0.229 63.205 63.100 -0.208 0.000 0.768 313 P CB 0.342 32.022 31.700 -0.032 0.000 0.838 314 T N 0.302 114.757 114.554 -0.164 0.000 2.902 314 T HA 0.324 4.677 4.350 0.005 0.000 0.280 314 T C -1.954 172.611 174.700 -0.226 0.000 0.992 314 T CA -2.004 59.944 62.100 -0.254 0.000 1.015 314 T CB 0.590 69.350 68.868 -0.180 0.000 1.044 314 T HN 0.123 nan 8.240 nan 0.000 0.520 315 P HA -0.007 nan 4.420 nan 0.000 0.218 315 P C 1.630 178.914 177.300 -0.026 0.000 1.148 315 P CA 1.272 64.261 63.100 -0.185 0.000 0.822 315 P CB -0.286 31.342 31.700 -0.119 0.000 0.784 316 A N -1.340 121.455 122.820 -0.043 0.000 1.940 316 A HA -0.218 4.105 4.320 0.005 0.000 0.219 316 A C 2.077 179.577 177.584 -0.141 0.000 1.176 316 A CA 1.457 53.396 52.037 -0.163 0.000 0.631 316 A CB -1.715 16.873 19.000 -0.688 0.000 0.814 316 A HN 0.143 nan 8.150 nan 0.000 0.446 317 F N 1.495 121.294 119.950 -0.252 0.000 2.094 317 F HA -0.110 4.420 4.527 0.005 0.000 0.291 317 F C 2.843 178.543 175.800 -0.166 0.000 1.109 317 F CA 2.393 60.270 58.000 -0.205 0.000 1.221 317 F CB -0.785 38.163 39.000 -0.087 0.000 1.014 317 F HN 0.315 nan 8.300 nan 0.000 0.473 318 T N -2.205 112.250 114.554 -0.165 0.000 2.867 318 T HA -0.115 4.238 4.350 0.005 0.000 0.268 318 T C 1.679 176.197 174.700 -0.304 0.000 1.057 318 T CA 1.370 63.316 62.100 -0.257 0.000 1.136 318 T CB -0.336 68.442 68.868 -0.150 0.000 0.874 318 T HN 0.272 nan 8.240 nan 0.000 0.466 319 K N 0.061 120.267 120.400 -0.323 0.000 2.402 319 K HA 0.364 4.687 4.320 0.005 0.000 0.204 319 K C 1.772 178.223 176.600 -0.249 0.000 1.056 319 K CA 0.264 56.279 56.287 -0.454 0.000 1.069 319 K CB 0.954 32.837 32.500 -1.028 0.000 0.888 319 K HN 0.447 nan 8.250 nan 0.000 0.546 320 G N 0.649 109.371 108.800 -0.131 0.000 2.766 320 G HA2 0.057 4.020 3.960 0.005 0.000 0.201 320 G HA3 0.057 4.020 3.960 0.005 0.000 0.201 320 G C 1.238 176.100 174.900 -0.064 0.000 1.177 320 G CA -0.132 44.959 45.100 -0.015 0.000 0.773 320 G HN -0.030 nan 8.290 nan 0.000 0.648 321 I N 1.208 121.645 120.570 -0.223 0.000 2.277 321 I HA 0.011 4.184 4.170 0.005 0.000 0.243 321 I C 2.522 178.494 176.117 -0.241 0.000 1.094 321 I CA 0.371 61.498 61.300 -0.289 0.000 1.393 321 I CB -0.027 37.610 38.000 -0.605 0.000 1.078 321 I HN 0.040 nan 8.210 nan 0.000 0.417 322 I N 1.273 121.585 120.570 -0.429 0.000 2.127 322 I HA -0.176 3.997 4.170 0.005 0.000 0.241 322 I C -0.123 175.916 176.117 -0.129 0.000 1.075 322 I CA 2.160 63.254 61.300 -0.344 0.000 1.334 322 I CB -2.617 35.087 38.000 -0.494 0.000 1.040 322 I HN 0.119 nan 8.210 nan 0.000 0.405 323 P HA -0.189 nan 4.420 nan 0.000 0.216 323 P C 1.957 179.274 177.300 0.028 0.000 1.150 323 P CA 1.403 64.484 63.100 -0.033 0.000 0.837 323 P CB -0.158 31.538 31.700 -0.006 0.000 0.786 324 F N -1.469 118.458 119.950 -0.038 0.000 2.234 324 F HA -0.036 4.493 4.527 0.005 0.000 0.296 324 F C 2.084 177.811 175.800 -0.123 0.000 1.089 324 F CA 0.808 58.766 58.000 -0.071 0.000 1.343 324 F CB -0.578 38.334 39.000 -0.146 0.000 1.040 324 F HN -0.228 nan 8.300 nan 0.000 0.498 325 F N 1.219 121.061 119.950 -0.181 0.000 2.171 325 F HA -0.147 4.383 4.527 0.005 0.000 0.300 325 F C 2.415 178.034 175.800 -0.303 0.000 1.090 325 F CA 1.568 59.391 58.000 -0.295 0.000 1.293 325 F CB -0.460 38.410 39.000 -0.217 0.000 1.013 325 F HN -0.190 nan 8.300 nan 0.000 0.486 326 R N -1.308 119.047 120.500 -0.241 0.000 2.096 326 R HA -0.229 4.114 4.340 0.005 0.000 0.235 326 R C 2.158 178.232 176.300 -0.377 0.000 1.127 326 R CA 1.611 57.536 56.100 -0.293 0.000 0.968 326 R CB -0.810 29.397 30.300 -0.156 0.000 0.861 326 R HN 0.395 nan 8.270 nan 0.000 0.440 327 H N 0.495 119.255 119.070 -0.516 0.000 2.352 327 H HA -0.074 4.485 4.556 0.005 0.000 0.299 327 H C 1.803 176.749 175.328 -0.637 0.000 1.097 327 H CA 1.959 57.648 56.048 -0.598 0.000 1.311 327 H CB -0.062 29.193 29.762 -0.846 0.000 1.377 327 H HN 0.252 nan 8.280 nan 0.000 0.504 328 A N 0.044 122.396 122.820 -0.780 0.000 2.015 328 A HA -0.032 4.291 4.320 0.005 0.000 0.219 328 A C 2.479 179.751 177.584 -0.520 0.000 1.163 328 A CA 1.311 53.010 52.037 -0.562 0.000 0.646 328 A CB -0.575 18.155 19.000 -0.451 0.000 0.806 328 A HN 0.510 nan 8.150 nan 0.000 0.448 329 I N -0.805 119.333 120.570 -0.721 0.000 2.233 329 I HA -0.263 3.910 4.170 0.005 0.000 0.243 329 I C 2.681 178.521 176.117 -0.462 0.000 1.093 329 I CA 1.368 62.236 61.300 -0.720 0.000 1.380 329 I CB -0.288 37.214 38.000 -0.831 0.000 1.067 329 I HN 0.380 nan 8.210 nan 0.000 0.413 330 Q N 0.346 119.899 119.800 -0.412 0.000 2.245 330 Q HA 0.037 4.380 4.340 0.005 0.000 0.201 330 Q C -0.023 175.805 176.000 -0.288 0.000 0.955 330 Q CA 0.669 56.289 55.803 -0.305 0.000 0.870 330 Q CB 0.158 28.730 28.738 -0.277 0.000 0.945 330 Q HN 0.481 nan 8.270 nan 0.000 0.461 331 N N 1.443 119.920 118.700 -0.372 0.000 2.623 331 N HA 0.278 5.021 4.740 0.005 0.000 0.256 331 N C -2.850 172.606 175.510 -0.090 0.000 1.045 331 N CA -1.330 51.565 53.050 -0.258 0.000 0.863 331 N CB 1.656 39.904 38.487 -0.397 0.000 1.182 331 N HN -0.080 nan 8.380 nan 0.000 0.523 332 P HA -0.051 nan 4.420 nan 0.000 0.264 332 P C -0.052 177.220 177.300 -0.047 0.000 1.183 332 P CA 0.129 63.208 63.100 -0.035 0.000 0.763 332 P CB 0.537 32.215 31.700 -0.036 0.000 0.807 333 A N 6.026 128.755 122.820 -0.151 0.000 2.448 333 A HA 0.292 4.615 4.320 0.005 0.000 0.239 333 A C -2.011 175.403 177.584 -0.284 0.000 1.080 333 A CA -1.029 50.666 52.037 -0.570 0.000 0.779 333 A CB -1.394 17.286 19.000 -0.534 0.000 1.026 333 A HN 0.419 nan 8.150 nan 0.000 0.499 334 P HA 0.039 nan 4.420 nan 0.000 0.260 334 P C 0.221 177.571 177.300 0.083 0.000 1.172 334 P CA 0.487 63.542 63.100 -0.074 0.000 0.760 334 P CB 0.331 31.996 31.700 -0.058 0.000 0.773 335 S N 3.011 118.774 115.700 0.105 0.000 2.608 335 S HA 0.099 4.572 4.470 0.005 0.000 0.261 335 S C 1.416 176.166 174.600 0.249 0.000 1.314 335 S CA -0.357 57.958 58.200 0.192 0.000 0.992 335 S CB 0.695 63.951 63.200 0.093 0.000 0.935 335 S HN 0.478 nan 8.310 nan 0.000 0.564 336 K N 1.004 121.514 120.400 0.184 0.000 2.063 336 K HA -0.192 4.131 4.320 0.005 0.000 0.208 336 K C 2.138 178.612 176.600 -0.210 0.000 1.048 336 K CA 1.823 57.934 56.287 -0.292 0.000 0.928 336 K CB -0.366 31.814 32.500 -0.532 0.000 0.713 336 K HN 0.838 nan 8.250 nan 0.000 0.442 337 E N 0.760 120.894 120.200 -0.111 0.000 2.150 337 E HA -0.247 4.106 4.350 0.005 0.000 0.193 337 E C 1.713 178.282 176.600 -0.051 0.000 0.985 337 E CA 1.281 57.623 56.400 -0.097 0.000 0.814 337 E CB -0.216 29.440 29.700 -0.073 0.000 0.752 337 E HN 0.530 nan 8.360 nan 0.000 0.466 338 E N 0.902 121.094 120.200 -0.014 0.000 2.047 338 E HA -0.118 4.235 4.350 0.005 0.000 0.191 338 E C 2.245 178.842 176.600 -0.005 0.000 0.987 338 E CA 1.327 57.723 56.400 -0.007 0.000 0.799 338 E CB 0.207 29.908 29.700 0.002 0.000 0.752 338 E HN 0.149 nan 8.360 nan 0.000 0.449 339 V N 0.584 120.519 119.914 0.034 0.000 2.343 339 V HA -0.245 3.878 4.120 0.005 0.000 0.247 339 V C 2.427 178.564 176.094 0.073 0.000 1.051 339 V CA 1.379 63.717 62.300 0.063 0.000 1.036 339 V CB -0.401 31.550 31.823 0.213 0.000 0.654 339 V HN 0.193 nan 8.190 nan 0.000 0.451 340 V N 0.758 120.688 119.914 0.027 0.000 2.287 340 V HA -0.258 3.865 4.120 0.005 0.000 0.248 340 V C 2.223 178.382 176.094 0.108 0.000 1.053 340 V CA 2.248 64.595 62.300 0.079 0.000 1.027 340 V CB -0.820 30.911 31.823 -0.154 0.000 0.646 340 V HN 0.581 nan 8.190 nan 0.000 0.447 341 N N 0.311 119.028 118.700 0.030 0.000 2.459 341 N HA -0.096 4.647 4.740 0.005 0.000 0.181 341 N C 1.828 177.357 175.510 0.031 0.000 1.046 341 N CA 0.917 53.982 53.050 0.024 0.000 0.904 341 N CB -0.258 38.225 38.487 -0.006 0.000 0.964 341 N HN 0.673 nan 8.380 nan 0.000 0.444 342 R N -0.379 120.139 120.500 0.031 0.000 2.300 342 R HA 0.146 4.489 4.340 0.005 0.000 0.199 342 R C -0.198 176.177 176.300 0.126 0.000 0.920 342 R CA 0.215 56.336 56.100 0.036 0.000 1.046 342 R CB -0.237 30.004 30.300 -0.098 0.000 0.984 342 R HN -0.207 nan 8.270 nan 0.000 0.493 343 T N 2.304 116.945 114.554 0.146 0.000 2.737 343 T HA 0.191 4.544 4.350 0.005 0.000 0.296 343 T C 0.417 175.167 174.700 0.083 0.000 0.922 343 T CA -0.513 61.709 62.100 0.203 0.000 1.079 343 T CB 1.530 70.515 68.868 0.194 0.000 0.892 343 T HN 0.096 nan 8.240 nan 0.000 0.514 344 K N 1.477 121.855 120.400 -0.036 0.000 2.323 344 K HA 0.392 4.715 4.320 0.005 0.000 0.197 344 K C 0.657 177.218 176.600 -0.064 0.000 1.043 344 K CA 0.142 56.273 56.287 -0.260 0.000 0.997 344 K CB 0.610 32.587 32.500 -0.870 0.000 0.807 344 K HN 0.633 nan 8.250 nan 0.000 0.497 345 A N 0.907 123.810 122.820 0.139 0.000 2.547 345 A HA 0.543 4.866 4.320 0.005 0.000 0.297 345 A C -0.807 176.838 177.584 0.101 0.000 1.056 345 A CA -0.772 51.365 52.037 0.167 0.000 0.688 345 A CB 1.469 20.662 19.000 0.322 0.000 1.282 345 A HN -0.065 nan 8.150 nan 0.000 0.400 346 V N -0.784 119.115 119.914 -0.025 0.000 2.960 346 V HA 0.902 5.025 4.120 0.005 0.000 0.315 346 V C -0.681 175.477 176.094 0.107 0.000 1.087 346 V CA -0.976 61.284 62.300 -0.067 0.000 0.982 346 V CB 1.700 33.294 31.823 -0.382 0.000 1.039 346 V HN 1.191 nan 8.190 nan 0.000 0.437 347 F N 3.944 123.892 119.950 -0.004 0.000 2.411 347 F HA 0.674 5.204 4.527 0.005 0.000 0.352 347 F C -0.773 175.063 175.800 0.061 0.000 1.123 347 F CA -0.725 57.274 58.000 -0.002 0.000 1.044 347 F CB 1.249 40.147 39.000 -0.171 0.000 1.135 347 F HN 0.846 nan 8.300 nan 0.000 0.461 348 W N 7.865 128.770 121.300 -0.659 0.000 2.391 348 W HA 0.351 5.014 4.660 0.005 0.000 0.311 348 W C 0.175 176.311 176.519 -0.638 0.000 1.087 348 W CA -1.094 55.977 57.345 -0.457 0.000 1.209 348 W CB 0.788 30.069 29.460 -0.298 0.000 1.273 348 W HN 0.464 nan 8.180 nan 0.000 0.482 349 N N 2.871 121.255 118.700 -0.525 0.000 2.626 349 N HA -0.022 4.721 4.740 0.005 0.000 0.193 349 N C 1.813 176.763 175.510 -0.934 0.000 1.213 349 N CA 0.938 53.663 53.050 -0.542 0.000 0.914 349 N CB -0.024 38.273 38.487 -0.317 0.000 0.994 349 N HN 0.742 nan 8.380 nan 0.000 0.447 350 G N -0.144 107.519 108.800 -1.896 0.000 2.534 350 G HA2 -0.136 3.827 3.960 0.005 0.000 0.217 350 G HA3 -0.136 3.827 3.960 0.005 0.000 0.217 350 G C 0.677 174.950 174.900 -1.045 0.000 1.128 350 G CA 0.287 44.132 45.100 -2.090 0.000 0.784 350 G HN 0.351 nan 8.290 nan 0.000 0.542 351 E N -0.302 119.464 120.200 -0.724 0.000 3.306 351 E HA 0.444 4.797 4.350 0.005 0.000 0.197 351 E C 0.193 176.649 176.600 -0.240 0.000 0.980 351 E CA -0.132 56.044 56.400 -0.373 0.000 1.259 351 E CB 0.896 30.442 29.700 -0.257 0.000 1.112 351 E HN 0.323 nan 8.360 nan 0.000 0.458 352 G N 1.536 110.194 108.800 -0.237 0.000 2.841 352 G HA2 -0.107 3.856 3.960 0.005 0.000 0.684 352 G HA3 -0.107 3.856 3.960 0.005 0.000 0.684 352 G C -0.946 173.925 174.900 -0.049 0.000 1.273 352 G CA -1.161 43.875 45.100 -0.108 0.000 0.811 352 G HN 0.079 nan 8.290 nan 0.000 0.631 353 R N 1.122 121.611 120.500 -0.018 0.000 2.486 353 R HA 0.598 4.940 4.340 0.005 0.000 0.286 353 R C 1.581 177.899 176.300 0.030 0.000 0.999 353 R CA -0.845 55.265 56.100 0.016 0.000 0.993 353 R CB 1.406 31.681 30.300 -0.042 0.000 1.084 353 R HN 0.518 nan 8.270 nan 0.000 0.487 354 I N 1.610 122.173 120.570 -0.012 0.000 2.423 354 I HA -0.273 3.900 4.170 0.005 0.000 0.254 354 I C 1.818 177.851 176.117 -0.139 0.000 1.151 354 I CA 1.736 62.852 61.300 -0.307 0.000 1.421 354 I CB -0.100 37.628 38.000 -0.453 0.000 1.079 354 I HN 0.776 nan 8.210 nan 0.000 0.431 355 S N -0.659 115.029 115.700 -0.021 0.000 2.469 355 S HA -0.138 4.335 4.470 0.005 0.000 0.238 355 S C 1.856 176.479 174.600 0.039 0.000 0.998 355 S CA 1.024 59.257 58.200 0.056 0.000 0.957 355 S CB -1.056 62.224 63.200 0.135 0.000 0.764 355 S HN 0.635 nan 8.310 nan 0.000 0.514 356 S N 0.350 116.053 115.700 0.004 0.000 2.577 356 S HA 0.386 4.859 4.470 0.005 0.000 0.219 356 S C 0.313 174.908 174.600 -0.008 0.000 0.962 356 S CA -0.621 57.581 58.200 0.003 0.000 0.921 356 S CB -0.447 62.754 63.200 0.002 0.000 0.789 356 S HN 0.482 nan 8.310 nan 0.000 0.497 357 L N 2.494 123.694 121.223 -0.038 0.000 2.504 357 L HA 0.472 4.814 4.340 0.005 0.000 0.249 357 L C 0.297 177.175 176.870 0.013 0.000 1.120 357 L CA -0.573 54.247 54.840 -0.033 0.000 0.997 357 L CB 0.492 42.476 42.059 -0.124 0.000 1.349 357 L HN 0.057 nan 8.230 nan 0.000 0.439 358 N N 1.573 120.294 118.700 0.035 0.000 2.459 358 N HA -0.038 4.705 4.740 0.005 0.000 0.181 358 N C 1.562 177.119 175.510 0.078 0.000 1.046 358 N CA 0.787 53.875 53.050 0.062 0.000 0.904 358 N CB 0.378 38.897 38.487 0.052 0.000 0.964 358 N HN 0.596 nan 8.380 nan 0.000 0.444 359 G N -1.242 107.590 108.800 0.054 0.000 3.605 359 G HA2 0.027 3.990 3.960 0.005 0.000 0.277 359 G HA3 0.027 3.990 3.960 0.005 0.000 0.277 359 G C 0.765 175.660 174.900 -0.008 0.000 1.093 359 G CA -0.497 44.624 45.100 0.035 0.000 0.821 359 G HN 0.144 nan 8.290 nan 0.000 0.532 360 F N 0.708 120.554 119.950 -0.173 0.000 2.126 360 F HA -0.102 4.428 4.527 0.005 0.000 0.299 360 F C 1.932 177.443 175.800 -0.482 0.000 1.096 360 F CA 1.419 59.187 58.000 -0.387 0.000 1.255 360 F CB 0.176 38.802 39.000 -0.624 0.000 0.997 360 F HN 0.256 nan 8.300 nan 0.000 0.479 361 Y N 0.112 120.355 120.300 -0.096 0.000 2.561 361 Y HA 0.026 4.579 4.550 0.005 0.000 0.291 361 Y C 1.021 176.753 175.900 -0.280 0.000 1.141 361 Y CA -0.043 57.882 58.100 -0.292 0.000 1.303 361 Y CB -0.719 37.597 38.460 -0.241 0.000 1.015 361 Y HN -0.045 nan 8.280 nan 0.000 0.547 362 Q N 0.468 120.217 119.800 -0.085 0.000 2.300 362 Q HA 0.109 4.452 4.340 0.005 0.000 0.280 362 Q C 1.387 177.323 176.000 -0.107 0.000 1.033 362 Q CA 1.118 56.887 55.803 -0.056 0.000 0.903 362 Q CB 0.764 29.480 28.738 -0.037 0.000 1.195 362 Q HN 0.670 nan 8.270 nan 0.000 0.386 363 G N 2.189 110.967 108.800 -0.036 0.000 2.220 363 G HA2 -0.305 3.658 3.960 0.005 0.000 0.269 363 G HA3 -0.305 3.658 3.960 0.005 0.000 0.269 363 G C 0.619 175.495 174.900 -0.040 0.000 0.977 363 G CA 0.740 45.823 45.100 -0.028 0.000 0.634 363 G HN 0.537 nan 8.290 nan 0.000 0.539 364 L N -2.121 119.032 121.223 -0.118 0.000 2.327 364 L HA 0.361 4.703 4.340 0.005 0.000 0.192 364 L C 1.980 179.006 176.870 0.260 0.000 1.158 364 L CA 1.520 56.259 54.840 -0.169 0.000 0.813 364 L CB -0.100 41.638 42.059 -0.534 0.000 1.021 364 L HN 0.570 nan 8.230 nan 0.000 0.481 365 Y N -4.065 116.345 120.300 0.183 0.000 2.861 365 Y HA 0.421 4.974 4.550 0.005 0.000 0.284 365 Y C -0.019 176.102 175.900 0.369 0.000 1.006 365 Y CA -0.761 57.523 58.100 0.306 0.000 1.245 365 Y CB 0.033 38.679 38.460 0.311 0.000 1.415 365 Y HN -0.063 nan 8.280 nan 0.000 0.586 366 S N 0.890 116.713 115.700 0.205 0.000 2.672 366 S HA 0.393 4.865 4.470 0.005 0.000 0.291 366 S C -0.433 174.264 174.600 0.161 0.000 1.145 366 S CA -0.569 57.790 58.200 0.265 0.000 1.013 366 S CB 0.611 63.964 63.200 0.255 0.000 1.017 366 S HN 0.452 nan 8.310 nan 0.000 0.487 367 N N 2.691 121.488 118.700 0.162 0.000 2.463 367 N HA 0.087 4.830 4.740 0.005 0.000 0.181 367 N C -0.753 174.816 175.510 0.099 0.000 1.078 367 N CA 0.201 53.319 53.050 0.115 0.000 0.902 367 N CB 0.310 38.865 38.487 0.112 0.000 0.970 367 N HN 0.490 nan 8.380 nan 0.000 0.451 368 D N -0.080 120.384 120.400 0.107 0.000 2.337 368 D HA 0.079 4.722 4.640 0.005 0.000 0.238 368 D C -0.252 176.093 176.300 0.076 0.000 1.331 368 D CA -0.229 53.822 54.000 0.085 0.000 0.967 368 D CB 0.515 41.365 40.800 0.083 0.000 1.382 368 D HN -0.059 nan 8.370 nan 0.000 0.549 369 E N 0.562 120.806 120.200 0.073 0.000 2.478 369 E HA -0.080 4.273 4.350 0.005 0.000 0.198 369 E C 1.572 178.209 176.600 0.061 0.000 1.046 369 E CA 0.856 57.293 56.400 0.062 0.000 0.870 369 E CB 0.362 30.104 29.700 0.069 0.000 0.818 369 E HN 0.599 nan 8.360 nan 0.000 0.527 370 T N -1.448 113.135 114.554 0.049 0.000 2.995 370 T HA -0.033 4.320 4.350 0.005 0.000 0.269 370 T C 0.956 175.667 174.700 0.019 0.000 1.091 370 T CA 0.539 62.655 62.100 0.027 0.000 1.128 370 T CB 0.184 69.051 68.868 -0.002 0.000 0.891 370 T HN -0.133 nan 8.240 nan 0.000 0.492 371 M N 1.259 120.877 119.600 0.030 0.000 2.602 371 M HA 0.406 4.889 4.480 0.005 0.000 0.312 371 M C -2.072 174.224 176.300 -0.005 0.000 1.181 371 M CA -2.863 52.456 55.300 0.032 0.000 0.910 371 M CB 1.824 34.462 32.600 0.064 0.000 1.723 371 M HN -0.192 nan 8.290 nan 0.000 0.459 372 P HA 0.070 nan 4.420 nan 0.000 0.224 372 P C 0.208 177.312 177.300 -0.327 0.000 1.157 372 P CA 0.776 63.794 63.100 -0.136 0.000 0.799 372 P CB 0.372 32.035 31.700 -0.062 0.000 0.809 373 L N -0.036 121.075 121.223 -0.188 0.000 2.416 373 L HA 0.116 4.459 4.340 0.005 0.000 0.272 373 L C 0.475 177.321 176.870 -0.040 0.000 1.161 373 L CA -0.418 54.332 54.840 -0.150 0.000 0.845 373 L CB -0.433 41.590 42.059 -0.060 0.000 1.119 373 L HN -0.093 nan 8.230 nan 0.000 0.464 374 Y N 1.854 122.305 120.300 0.251 0.000 2.310 374 Y HA 0.203 4.755 4.550 0.005 0.000 0.326 374 Y C 1.350 177.477 175.900 0.379 0.000 1.151 374 Y CA -0.817 57.471 58.100 0.313 0.000 1.195 374 Y CB 0.725 39.375 38.460 0.316 0.000 1.210 374 Y HN 0.495 nan 8.280 nan 0.000 0.483 375 N N 0.912 119.977 118.700 0.609 0.000 2.333 375 N HA -0.086 4.657 4.740 0.005 0.000 0.178 375 N C -0.179 175.673 175.510 0.569 0.000 1.018 375 N CA 0.659 54.014 53.050 0.507 0.000 0.882 375 N CB 0.279 38.989 38.487 0.371 0.000 0.984 375 N HN 0.483 nan 8.380 nan 0.000 0.434 376 N N -0.700 118.372 118.700 0.619 0.000 2.225 376 N HA 0.295 5.038 4.740 0.005 0.000 0.298 376 N C -0.072 175.609 175.510 0.285 0.000 1.076 376 N CA -0.316 52.995 53.050 0.436 0.000 0.792 376 N CB 2.002 40.729 38.487 0.400 0.000 1.498 376 N HN 0.022 nan 8.380 nan 0.000 0.474 377 G N 1.107 109.861 108.800 -0.077 0.000 3.159 377 G HA2 -0.000 3.963 3.960 0.005 0.000 0.232 377 G HA3 -0.000 3.963 3.960 0.005 0.000 0.232 377 G C 1.173 175.881 174.900 -0.320 0.000 1.116 377 G CA -0.131 44.798 45.100 -0.285 0.000 0.767 377 G HN 0.612 nan 8.290 nan 0.000 0.547 378 R N -0.320 119.984 120.500 -0.326 0.000 2.139 378 R HA -0.155 4.188 4.340 0.005 0.000 0.243 378 R C 0.896 176.671 176.300 -0.875 0.000 1.145 378 R CA 1.568 57.294 56.100 -0.624 0.000 0.976 378 R CB -0.149 29.571 30.300 -0.966 0.000 0.866 378 R HN 0.504 nan 8.270 nan 0.000 0.449 379 Y N -1.401 118.605 120.300 -0.490 0.000 2.531 379 Y HA 0.261 4.814 4.550 0.005 0.000 0.249 379 Y C 0.148 175.693 175.900 -0.591 0.000 1.168 379 Y CA -0.188 57.423 58.100 -0.815 0.000 1.226 379 Y CB -0.094 37.990 38.460 -0.626 0.000 1.177 379 Y HN 0.126 nan 8.280 nan 0.000 0.527 380 H N -0.713 118.224 119.070 -0.221 0.000 1.452 380 H HA -0.263 4.296 4.556 0.005 0.000 0.090 380 H C -0.286 174.783 175.328 -0.432 0.000 2.786 380 H CA 0.602 56.535 56.048 -0.192 0.000 1.901 380 H CB -1.049 28.705 29.762 -0.015 0.000 2.257 380 H HN 0.114 nan 8.280 nan 0.000 0.961 381 I N 1.369 121.892 120.570 -0.079 0.000 2.379 381 I HA 0.055 4.227 4.170 0.005 0.000 0.290 381 I C 0.246 176.419 176.117 0.093 0.000 1.063 381 I CA 0.130 61.372 61.300 -0.097 0.000 1.351 381 I CB 0.138 38.167 38.000 0.050 0.000 1.410 381 I HN 0.150 nan 8.210 nan 0.000 0.505 382 L N 9.612 130.964 121.223 0.215 0.000 2.477 382 L HA 0.161 4.504 4.340 0.005 0.000 0.272 382 L C -2.025 174.968 176.870 0.204 0.000 1.157 382 L CA -1.382 53.613 54.840 0.258 0.000 0.889 382 L CB 0.149 42.425 42.059 0.362 0.000 1.158 382 L HN 0.325 nan 8.230 nan 0.000 0.473 383 P HA 0.102 nan 4.420 nan 0.000 0.271 383 P C -0.956 176.376 177.300 0.054 0.000 1.216 383 P CA -0.217 62.910 63.100 0.046 0.000 0.776 383 P CB 1.028 32.727 31.700 -0.002 0.000 0.881 384 V N 4.874 124.802 119.914 0.024 0.000 2.417 384 V HA 0.311 4.434 4.120 0.005 0.000 0.291 384 V C 0.072 176.196 176.094 0.050 0.000 1.024 384 V CA -0.595 61.746 62.300 0.068 0.000 0.861 384 V CB 1.379 33.220 31.823 0.030 0.000 0.985 384 V HN 0.366 nan 8.190 nan 0.000 0.436 385 I N 4.374 125.036 120.570 0.153 0.000 2.336 385 I HA 0.339 4.512 4.170 0.005 0.000 0.292 385 I C 0.429 176.747 176.117 0.336 0.000 0.991 385 I CA -0.453 60.994 61.300 0.245 0.000 1.227 385 I CB 0.942 39.105 38.000 0.272 0.000 1.366 385 I HN 0.647 nan 8.210 nan 0.000 0.466 386 H N 6.482 125.686 119.070 0.224 0.000 2.790 386 H HA 0.004 4.563 4.556 0.005 0.000 0.358 386 H C 1.143 176.609 175.328 0.230 0.000 1.103 386 H CA 0.498 56.668 56.048 0.203 0.000 1.426 386 H CB 1.275 31.241 29.762 0.341 0.000 1.424 386 H HN 0.745 nan 8.280 nan 0.000 0.599 387 E N 3.459 123.509 120.200 -0.251 0.000 2.273 387 E HA -0.195 4.158 4.350 0.005 0.000 0.198 387 E C 0.878 177.568 176.600 0.151 0.000 1.002 387 E CA 0.896 57.190 56.400 -0.177 0.000 0.828 387 E CB 0.088 29.550 29.700 -0.397 0.000 0.747 387 E HN 0.410 nan 8.360 nan 0.000 0.491 388 K N 0.432 120.989 120.400 0.262 0.000 2.439 388 K HA 0.063 4.386 4.320 0.005 0.000 0.197 388 K C 0.608 177.274 176.600 0.110 0.000 1.041 388 K CA 0.228 56.504 56.287 -0.020 0.000 0.970 388 K CB 0.214 32.314 32.500 -0.667 0.000 0.773 388 K HN 0.265 nan 8.250 nan 0.000 0.479 389 I N 3.191 123.950 120.570 0.316 0.000 2.322 389 I HA 0.043 4.216 4.170 0.005 0.000 0.292 389 I C -0.064 176.176 176.117 0.205 0.000 1.060 389 I CA -0.873 60.592 61.300 0.275 0.000 1.309 389 I CB 0.315 38.471 38.000 0.260 0.000 1.415 389 I HN -0.114 nan 8.210 nan 0.000 0.492 390 D N 5.563 126.021 120.400 0.097 0.000 2.449 390 D HA -0.050 4.593 4.640 0.005 0.000 0.236 390 D C 1.185 177.267 176.300 -0.363 0.000 1.149 390 D CA 0.142 54.128 54.000 -0.023 0.000 0.878 390 D CB 1.200 42.002 40.800 0.003 0.000 1.198 390 D HN 0.441 nan 8.370 nan 0.000 0.446 391 K N 1.113 121.138 120.400 -0.625 0.000 2.147 391 K HA -0.203 4.120 4.320 0.005 0.000 0.205 391 K C 1.188 177.551 176.600 -0.396 0.000 1.049 391 K CA 1.328 57.107 56.287 -0.846 0.000 0.936 391 K CB 0.178 32.230 32.500 -0.747 0.000 0.722 391 K HN 0.279 nan 8.250 nan 0.000 0.446 392 E N 0.469 120.530 120.200 -0.232 0.000 2.106 392 E HA -0.190 4.163 4.350 0.005 0.000 0.192 392 E C 1.770 178.299 176.600 -0.120 0.000 0.984 392 E CA 1.154 57.473 56.400 -0.136 0.000 0.806 392 E CB -0.020 29.630 29.700 -0.083 0.000 0.750 392 E HN 0.131 nan 8.360 nan 0.000 0.458 393 K N 1.014 121.339 120.400 -0.124 0.000 2.057 393 K HA -0.052 4.271 4.320 0.005 0.000 0.206 393 K C 1.753 178.293 176.600 -0.100 0.000 1.050 393 K CA 1.069 57.298 56.287 -0.096 0.000 0.935 393 K CB -0.285 32.179 32.500 -0.060 0.000 0.715 393 K HN 0.105 nan 8.250 nan 0.000 0.439 394 I N 0.306 120.800 120.570 -0.128 0.000 2.163 394 I HA -0.319 3.854 4.170 0.005 0.000 0.243 394 I C 2.060 178.204 176.117 0.045 0.000 1.085 394 I CA 1.416 62.706 61.300 -0.016 0.000 1.347 394 I CB -0.452 37.450 38.000 -0.165 0.000 1.044 394 I HN 0.093 nan 8.210 nan 0.000 0.408 395 S N 0.475 116.144 115.700 -0.052 0.000 2.387 395 S HA -0.201 4.272 4.470 0.005 0.000 0.230 395 S C 2.148 176.730 174.600 -0.030 0.000 1.035 395 S CA 1.885 60.068 58.200 -0.027 0.000 1.014 395 S CB -0.355 62.810 63.200 -0.059 0.000 0.836 395 S HN 0.679 nan 8.310 nan 0.000 0.466 396 S N 0.730 116.389 115.700 -0.068 0.000 2.478 396 S HA 0.161 4.633 4.470 0.005 0.000 0.222 396 S C 1.695 176.202 174.600 -0.155 0.000 1.008 396 S CA 0.165 58.309 58.200 -0.093 0.000 0.928 396 S CB -0.431 62.715 63.200 -0.090 0.000 0.781 396 S HN 0.469 nan 8.310 nan 0.000 0.518 397 I N -0.169 120.264 120.570 -0.227 0.000 2.277 397 I HA 0.112 4.285 4.170 0.005 0.000 0.243 397 I C 0.111 175.877 176.117 -0.585 0.000 1.094 397 I CA 0.833 61.836 61.300 -0.496 0.000 1.393 397 I CB -0.111 37.447 38.000 -0.738 0.000 1.078 397 I HN 0.211 nan 8.210 nan 0.000 0.417 398 F N 1.546 121.451 119.950 -0.075 0.000 2.389 398 F HA 0.336 4.866 4.527 0.005 0.000 0.327 398 F C -1.624 174.146 175.800 -0.052 0.000 1.204 398 F CA -2.085 55.881 58.000 -0.056 0.000 1.209 398 F CB -0.169 38.809 39.000 -0.038 0.000 1.460 398 F HN -0.118 nan 8.300 nan 0.000 0.537 399 P HA -0.153 nan 4.420 nan 0.000 0.218 399 P C 0.214 177.540 177.300 0.043 0.000 1.148 399 P CA 1.495 64.615 63.100 0.033 0.000 0.822 399 P CB 0.210 31.907 31.700 -0.005 0.000 0.784 400 N N -0.603 118.129 118.700 0.054 0.000 2.322 400 N HA 0.225 4.967 4.740 0.005 0.000 0.194 400 N C 0.416 175.951 175.510 0.041 0.000 1.126 400 N CA -0.268 52.803 53.050 0.036 0.000 0.845 400 N CB 0.076 38.575 38.487 0.020 0.000 0.976 400 N HN 0.127 nan 8.380 nan 0.000 0.475 401 A N 0.901 123.767 122.820 0.076 0.000 2.304 401 A HA 0.413 4.736 4.320 0.005 0.000 0.301 401 A C 0.078 177.680 177.584 0.030 0.000 1.132 401 A CA -0.488 51.573 52.037 0.040 0.000 0.819 401 A CB 0.681 19.688 19.000 0.011 0.000 1.094 401 A HN 0.064 nan 8.150 nan 0.000 0.492 402 K N 1.897 122.323 120.400 0.043 0.000 2.276 402 K HA 0.408 4.731 4.320 0.005 0.000 0.283 402 K C -1.018 175.622 176.600 0.067 0.000 1.044 402 K CA 0.222 56.563 56.287 0.090 0.000 0.944 402 K CB 0.022 32.639 32.500 0.194 0.000 1.012 402 K HN 0.489 nan 8.250 nan 0.000 0.472 403 I N 6.615 127.210 120.570 0.041 0.000 2.291 403 I HA 0.188 4.360 4.170 0.005 0.000 0.290 403 I C -0.273 175.869 176.117 0.042 0.000 1.050 403 I CA -0.543 60.765 61.300 0.013 0.000 1.245 403 I CB 0.446 38.422 38.000 -0.040 0.000 1.405 403 I HN 0.408 nan 8.210 nan 0.000 0.478 404 L N 6.341 127.602 121.223 0.062 0.000 2.357 404 L HA 0.570 4.913 4.340 0.005 0.000 0.273 404 L C 0.582 177.343 176.870 -0.182 0.000 1.080 404 L CA -0.136 54.738 54.840 0.056 0.000 0.803 404 L CB 1.626 43.837 42.059 0.254 0.000 1.174 404 L HN 0.651 nan 8.230 nan 0.000 0.443 405 T N -2.512 111.929 114.554 -0.188 0.000 2.838 405 T HA 0.263 4.616 4.350 0.005 0.000 0.292 405 T C 0.486 175.127 174.700 -0.098 0.000 1.113 405 T CA -0.903 60.931 62.100 -0.442 0.000 1.008 405 T CB 1.608 70.335 68.868 -0.233 0.000 1.259 405 T HN 0.527 nan 8.240 nan 0.000 0.520 406 K N -0.038 120.335 120.400 -0.044 0.000 2.209 406 K HA -0.046 4.276 4.320 0.005 0.000 0.204 406 K C 1.167 177.804 176.600 0.061 0.000 1.048 406 K CA 1.316 57.698 56.287 0.159 0.000 0.940 406 K CB -0.171 32.403 32.500 0.124 0.000 0.729 406 K HN 0.451 nan 8.250 nan 0.000 0.451 407 N N 0.367 119.063 118.700 -0.007 0.000 2.398 407 N HA 0.003 4.746 4.740 0.005 0.000 0.188 407 N C -0.489 175.014 175.510 -0.013 0.000 1.122 407 N CA 0.184 53.227 53.050 -0.012 0.000 0.866 407 N CB 0.497 38.966 38.487 -0.030 0.000 0.970 407 N HN -0.054 nan 8.380 nan 0.000 0.462 408 S N 1.112 116.807 115.700 -0.008 0.000 2.544 408 S HA -0.041 4.432 4.470 0.005 0.000 0.290 408 S C 1.427 175.998 174.600 -0.048 0.000 1.276 408 S CA -0.084 58.096 58.200 -0.034 0.000 1.075 408 S CB 1.169 64.351 63.200 -0.030 0.000 0.849 408 S HN 0.214 nan 8.310 nan 0.000 0.494 409 E N 3.049 123.205 120.200 -0.073 0.000 2.118 409 E HA -0.182 4.171 4.350 0.005 0.000 0.195 409 E C 1.392 177.930 176.600 -0.103 0.000 0.992 409 E CA 1.526 57.883 56.400 -0.072 0.000 0.804 409 E CB -0.016 29.643 29.700 -0.068 0.000 0.741 409 E HN 0.687 nan 8.360 nan 0.000 0.458 410 E N -0.206 119.871 120.200 -0.206 0.000 2.333 410 E HA -0.092 4.260 4.350 0.005 0.000 0.198 410 E C 1.611 178.131 176.600 -0.133 0.000 1.007 410 E CA 0.440 56.660 56.400 -0.300 0.000 0.845 410 E CB -0.113 29.037 29.700 -0.916 0.000 0.766 410 E HN 0.305 nan 8.360 nan 0.000 0.507 411 L N 0.912 122.097 121.223 -0.063 0.000 2.549 411 L HA -0.090 4.253 4.340 0.005 0.000 0.229 411 L C 1.943 178.807 176.870 -0.011 0.000 1.158 411 L CA 0.986 55.827 54.840 0.002 0.000 0.842 411 L CB -0.615 41.486 42.059 0.070 0.000 0.952 411 L HN 0.261 nan 8.230 nan 0.000 0.452 412 S N -2.614 113.075 115.700 -0.018 0.000 2.453 412 S HA -0.043 4.430 4.470 0.005 0.000 0.231 412 S C 1.230 175.826 174.600 -0.007 0.000 1.005 412 S CA 0.260 58.453 58.200 -0.012 0.000 0.949 412 S CB 0.071 63.264 63.200 -0.012 0.000 0.774 412 S HN 0.216 nan 8.310 nan 0.000 0.510 413 S N 1.103 116.805 115.700 0.004 0.000 2.139 413 S HA 0.390 4.862 4.470 0.005 0.000 0.183 413 S C 0.690 175.321 174.600 0.052 0.000 1.473 413 S CA -0.761 57.454 58.200 0.026 0.000 1.263 413 S CB 0.775 64.005 63.200 0.049 0.000 1.170 413 S HN 0.487 nan 8.310 nan 0.000 0.430 414 K N 1.083 121.480 120.400 -0.004 0.000 2.001 414 K HA -0.120 4.203 4.320 0.005 0.000 0.214 414 K C 1.586 178.168 176.600 -0.031 0.000 1.050 414 K CA 1.899 58.164 56.287 -0.037 0.000 0.934 414 K CB -0.202 32.183 32.500 -0.192 0.000 0.718 414 K HN 0.372 nan 8.250 nan 0.000 0.443 415 V N 2.080 121.952 119.914 -0.070 0.000 2.237 415 V HA -0.272 3.851 4.120 0.005 0.000 0.245 415 V C 2.090 178.211 176.094 0.045 0.000 1.046 415 V CA 2.073 64.344 62.300 -0.049 0.000 1.007 415 V CB -0.823 30.975 31.823 -0.041 0.000 0.638 415 V HN 0.406 nan 8.190 nan 0.000 0.445 416 N N -0.470 118.265 118.700 0.059 0.000 2.060 416 N HA -0.252 4.491 4.740 0.005 0.000 0.195 416 N C 1.744 177.323 175.510 0.115 0.000 1.028 416 N CA 2.164 55.264 53.050 0.082 0.000 0.861 416 N CB -0.624 37.908 38.487 0.076 0.000 1.029 416 N HN 0.657 nan 8.380 nan 0.000 0.428 417 Y N 1.303 121.625 120.300 0.036 0.000 2.114 417 Y HA -0.048 4.505 4.550 0.005 0.000 0.284 417 Y C 2.239 178.199 175.900 0.102 0.000 1.143 417 Y CA 1.330 59.464 58.100 0.056 0.000 1.135 417 Y CB -0.528 37.958 38.460 0.044 0.000 0.980 417 Y HN -0.017 nan 8.280 nan 0.000 0.499 418 L N 0.215 121.467 121.223 0.048 0.000 2.201 418 L HA -0.222 4.121 4.340 0.005 0.000 0.212 418 L C 1.816 178.824 176.870 0.231 0.000 1.105 418 L CA 1.122 56.018 54.840 0.092 0.000 0.775 418 L CB -0.568 41.538 42.059 0.078 0.000 0.913 418 L HN 0.223 nan 8.230 nan 0.000 0.440 419 N N -0.580 118.231 118.700 0.186 0.000 2.453 419 N HA -0.124 4.619 4.740 0.005 0.000 0.183 419 N C 1.978 177.533 175.510 0.075 0.000 1.041 419 N CA 1.312 54.477 53.050 0.192 0.000 0.900 419 N CB -0.115 38.461 38.487 0.149 0.000 0.961 419 N HN 0.340 nan 8.380 nan 0.000 0.443 420 S N -0.789 114.897 115.700 -0.023 0.000 2.562 420 S HA 0.145 4.618 4.470 0.005 0.000 0.221 420 S C 1.563 176.089 174.600 -0.123 0.000 0.975 420 S CA 0.157 58.312 58.200 -0.074 0.000 0.918 420 S CB -0.050 63.093 63.200 -0.094 0.000 0.772 420 S HN 0.206 nan 8.310 nan 0.000 0.531 421 L N -1.522 119.619 121.223 -0.136 0.000 2.500 421 L HA 0.410 4.753 4.340 0.005 0.000 0.219 421 L C -0.247 176.479 176.870 -0.240 0.000 1.057 421 L CA 0.101 54.813 54.840 -0.213 0.000 0.854 421 L CB 0.038 41.918 42.059 -0.300 0.000 1.078 421 L HN 0.222 nan 8.230 nan 0.000 0.480 422 Y N 2.386 122.699 120.300 0.022 0.000 2.478 422 Y HA 0.331 4.884 4.550 0.005 0.000 0.329 422 Y C -2.146 173.737 175.900 -0.029 0.000 0.967 422 Y CA -2.900 55.212 58.100 0.019 0.000 1.255 422 Y CB 0.584 39.092 38.460 0.080 0.000 1.103 422 Y HN -0.107 nan 8.280 nan 0.000 0.497 423 P HA 0.013 nan 4.420 nan 0.000 0.271 423 P C -0.468 176.849 177.300 0.027 0.000 1.218 423 P CA -0.480 62.648 63.100 0.047 0.000 0.780 423 P CB 1.241 32.966 31.700 0.042 0.000 0.901 424 K N 2.535 122.938 120.400 0.005 0.000 2.412 424 K HA 0.120 4.443 4.320 0.005 0.000 0.281 424 K C 0.621 177.251 176.600 0.051 0.000 1.027 424 K CA -0.048 56.222 56.287 -0.027 0.000 0.989 424 K CB 0.046 32.514 32.500 -0.055 0.000 0.935 424 K HN 0.467 nan 8.250 nan 0.000 0.475 425 L N 4.504 125.807 121.223 0.132 0.000 2.781 425 L HA 0.188 4.531 4.340 0.005 0.000 0.245 425 L C -0.262 176.893 176.870 0.475 0.000 1.118 425 L CA -0.530 54.525 54.840 0.358 0.000 0.918 425 L CB 0.113 42.476 42.059 0.507 0.000 1.246 425 L HN 0.684 nan 8.230 nan 0.000 0.526 426 Y N -2.591 117.771 120.300 0.103 0.000 2.638 426 Y HA 0.664 5.217 4.550 0.005 0.000 0.335 426 Y C -1.041 174.833 175.900 -0.042 0.000 1.155 426 Y CA -1.269 56.812 58.100 -0.032 0.000 1.046 426 Y CB 1.073 39.390 38.460 -0.238 0.000 1.303 426 Y HN -0.246 nan 8.280 nan 0.000 0.460 427 E N 0.937 121.125 120.200 -0.019 0.000 2.235 427 E HA 0.687 5.040 4.350 0.005 0.000 0.265 427 E C -0.028 176.590 176.600 0.030 0.000 0.940 427 E CA -0.016 56.335 56.400 -0.081 0.000 0.819 427 E CB 1.759 31.441 29.700 -0.031 0.000 1.206 427 E HN 1.213 nan 8.360 nan 0.000 0.409 428 G N 1.639 110.435 108.800 -0.006 0.000 2.409 428 G HA2 -0.149 3.814 3.960 0.005 0.000 0.421 428 G HA3 -0.149 3.814 3.960 0.005 0.000 0.421 428 G C -0.476 174.473 174.900 0.081 0.000 1.259 428 G CA 0.064 45.201 45.100 0.062 0.000 1.011 428 G HN 0.574 nan 8.290 nan 0.000 0.497 429 D N -0.546 119.926 120.400 0.121 0.000 2.469 429 D HA 0.384 5.027 4.640 0.005 0.000 0.213 429 D C 1.280 177.699 176.300 0.198 0.000 1.135 429 D CA 1.140 55.221 54.000 0.135 0.000 0.834 429 D CB -0.131 40.726 40.800 0.095 0.000 1.009 429 D HN 0.967 nan 8.370 nan 0.000 0.507 430 G N -0.212 108.720 108.800 0.220 0.000 2.616 430 G HA2 0.313 4.276 3.960 0.005 0.000 0.268 430 G HA3 0.313 4.276 3.960 0.005 0.000 0.268 430 G C -1.172 173.896 174.900 0.280 0.000 1.213 430 G CA -0.763 44.472 45.100 0.225 0.000 0.926 430 G HN 0.223 nan 8.290 nan 0.000 0.523 431 Y N 0.408 120.751 120.300 0.071 0.000 2.327 431 Y HA 0.547 5.100 4.550 0.005 0.000 0.336 431 Y C 0.064 175.796 175.900 -0.281 0.000 1.035 431 Y CA -0.500 57.564 58.100 -0.059 0.000 1.165 431 Y CB 0.804 39.118 38.460 -0.243 0.000 1.181 431 Y HN 0.638 nan 8.280 nan 0.000 0.494 432 A N 6.669 128.870 122.820 -1.032 0.000 2.455 432 A HA 0.532 4.855 4.320 0.005 0.000 0.300 432 A C -1.623 175.536 177.584 -0.708 0.000 1.040 432 A CA -0.832 50.625 52.037 -0.966 0.000 0.697 432 A CB 1.723 19.948 19.000 -1.291 0.000 1.265 432 A HN 0.758 nan 8.150 nan 0.000 0.407 433 Q N 1.312 120.962 119.800 -0.251 0.000 2.337 433 Q HA 0.573 4.916 4.340 0.005 0.000 0.270 433 Q C -0.859 175.236 176.000 0.159 0.000 1.043 433 Q CA -0.911 54.876 55.803 -0.027 0.000 0.794 433 Q CB 1.638 30.359 28.738 -0.029 0.000 1.281 433 Q HN 0.685 nan 8.270 nan 0.000 0.446 434 R N 2.441 122.883 120.500 -0.097 0.000 2.267 434 R HA 0.364 4.707 4.340 0.005 0.000 0.319 434 R C -1.534 174.720 176.300 -0.076 0.000 1.067 434 R CA 0.084 55.921 56.100 -0.439 0.000 0.936 434 R CB 0.767 30.625 30.300 -0.737 0.000 1.006 434 R HN 0.387 nan 8.270 nan 0.000 0.452 435 V N 6.084 125.980 119.914 -0.030 0.000 2.357 435 V HA 0.487 4.610 4.120 0.005 0.000 0.281 435 V C 1.027 177.115 176.094 -0.011 0.000 1.015 435 V CA 0.091 62.420 62.300 0.049 0.000 0.827 435 V CB 0.623 32.535 31.823 0.147 0.000 1.018 435 V HN 1.050 nan 8.190 nan 0.000 0.432 436 G N 5.340 114.087 108.800 -0.089 0.000 2.629 436 G HA2 -0.350 3.612 3.960 0.005 0.000 0.313 436 G HA3 -0.350 3.612 3.960 0.005 0.000 0.313 436 G C 0.661 175.436 174.900 -0.208 0.000 1.217 436 G CA 0.697 45.732 45.100 -0.109 0.000 0.994 436 G HN 1.059 nan 8.290 nan 0.000 0.549 437 N N 1.197 119.815 118.700 -0.136 0.000 2.322 437 N HA 0.335 5.078 4.740 0.005 0.000 0.216 437 N C 0.162 175.584 175.510 -0.146 0.000 1.144 437 N CA 0.940 53.890 53.050 -0.167 0.000 0.830 437 N CB 0.559 39.004 38.487 -0.071 0.000 1.034 437 N HN 0.497 nan 8.380 nan 0.000 0.484 438 S N -0.237 115.378 115.700 -0.141 0.000 2.568 438 S HA 0.484 4.957 4.470 0.005 0.000 0.293 438 S C -1.412 173.116 174.600 -0.120 0.000 1.089 438 S CA -0.747 57.421 58.200 -0.052 0.000 0.945 438 S CB 1.291 64.569 63.200 0.130 0.000 1.077 438 S HN 0.312 nan 8.310 nan 0.000 0.485 439 W N 1.667 122.939 121.300 -0.046 0.000 2.429 439 W HA 0.539 5.202 4.660 0.005 0.000 0.314 439 W C -1.149 175.278 176.519 -0.153 0.000 1.062 439 W CA -0.542 56.778 57.345 -0.040 0.000 1.211 439 W CB 0.857 30.281 29.460 -0.060 0.000 1.305 439 W HN 0.568 nan 8.180 nan 0.000 0.476 440 Y N 4.439 124.933 120.300 0.324 0.000 2.328 440 Y HA 0.577 5.130 4.550 0.005 0.000 0.337 440 Y C 0.016 176.036 175.900 0.199 0.000 0.966 440 Y CA -0.735 57.541 58.100 0.293 0.000 1.136 440 Y CB 0.892 39.563 38.460 0.351 0.000 1.170 440 Y HN 0.093 nan 8.280 nan 0.000 0.470 441 I N 4.933 125.690 120.570 0.312 0.000 2.647 441 I HA 0.462 4.635 4.170 0.005 0.000 0.295 441 I C -1.247 175.099 176.117 0.381 0.000 1.078 441 I CA -1.072 60.341 61.300 0.189 0.000 1.048 441 I CB 1.831 39.868 38.000 0.062 0.000 1.239 441 I HN 0.465 nan 8.210 nan 0.000 0.421 442 Y N 2.846 123.417 120.300 0.452 0.000 2.638 442 Y HA 0.487 5.040 4.550 0.005 0.000 0.335 442 Y C -0.969 175.077 175.900 0.244 0.000 1.155 442 Y CA -1.707 56.581 58.100 0.314 0.000 1.046 442 Y CB 0.565 39.185 38.460 0.267 0.000 1.303 442 Y HN 0.490 nan 8.280 nan 0.000 0.460 443 N N 1.104 120.063 118.700 0.432 0.000 2.452 443 N HA 0.051 4.794 4.740 0.005 0.000 0.266 443 N C 0.550 176.271 175.510 0.352 0.000 1.175 443 N CA 0.818 54.047 53.050 0.298 0.000 0.945 443 N CB 1.287 39.863 38.487 0.148 0.000 1.063 443 N HN 0.843 nan 8.380 nan 0.000 0.472 444 S N 2.106 118.019 115.700 0.356 0.000 2.631 444 S HA 0.114 4.587 4.470 0.005 0.000 0.217 444 S C 0.057 174.767 174.600 0.183 0.000 0.958 444 S CA -0.464 57.937 58.200 0.335 0.000 0.920 444 S CB -0.191 63.244 63.200 0.393 0.000 0.776 444 S HN 0.459 nan 8.310 nan 0.000 0.517 445 N N 2.337 121.111 118.700 0.123 0.000 2.401 445 N HA 0.436 5.179 4.740 0.005 0.000 0.255 445 N C 0.985 176.548 175.510 0.089 0.000 1.110 445 N CA 0.393 53.499 53.050 0.092 0.000 0.949 445 N CB 1.411 39.934 38.487 0.060 0.000 1.110 445 N HN 0.380 nan 8.380 nan 0.000 0.490 446 A N 2.852 125.768 122.820 0.160 0.000 1.872 446 A HA -0.088 4.235 4.320 0.005 0.000 0.214 446 A C 1.387 179.209 177.584 0.397 0.000 1.187 446 A CA 1.277 53.486 52.037 0.286 0.000 0.614 446 A CB 0.011 19.173 19.000 0.270 0.000 0.826 446 A HN 0.572 nan 8.150 nan 0.000 0.442 447 N N -1.027 117.786 118.700 0.187 0.000 2.387 447 N HA 0.237 4.979 4.740 0.005 0.000 0.259 447 N C -1.323 174.348 175.510 0.269 0.000 1.369 447 N CA -0.132 52.978 53.050 0.100 0.000 0.867 447 N CB 0.495 38.595 38.487 -0.644 0.000 1.341 447 N HN 0.138 nan 8.380 nan 0.000 0.495 448 I N 1.073 121.825 120.570 0.303 0.000 2.447 448 I HA 0.269 4.442 4.170 0.005 0.000 0.287 448 I C 0.003 176.089 176.117 -0.052 0.000 1.023 448 I CA -0.641 60.736 61.300 0.129 0.000 1.083 448 I CB 1.604 39.627 38.000 0.040 0.000 1.245 448 I HN -0.004 nan 8.210 nan 0.000 0.434 449 N N 6.988 125.386 118.700 -0.502 0.000 2.971 449 N HA 0.074 4.817 4.740 0.005 0.000 0.294 449 N C -0.810 174.485 175.510 -0.358 0.000 1.210 449 N CA 0.289 52.825 53.050 -0.857 0.000 1.157 449 N CB 0.049 37.698 38.487 -1.397 0.000 1.450 449 N HN 0.302 nan 8.380 nan 0.000 0.527 450 K N 1.377 121.664 120.400 -0.188 0.000 2.468 450 K HA 0.332 4.655 4.320 0.005 0.000 0.252 450 K C -0.659 175.914 176.600 -0.045 0.000 0.932 450 K CA -0.833 55.397 56.287 -0.096 0.000 0.794 450 K CB 1.318 33.786 32.500 -0.053 0.000 1.241 450 K HN 0.210 nan 8.250 nan 0.000 0.428 451 N N 1.665 120.350 118.700 -0.026 0.000 2.482 451 N HA 0.152 4.895 4.740 0.005 0.000 0.260 451 N C -0.360 175.168 175.510 0.031 0.000 1.236 451 N CA 0.040 53.094 53.050 0.008 0.000 0.938 451 N CB 0.656 39.149 38.487 0.011 0.000 1.128 451 N HN 0.301 nan 8.380 nan 0.000 0.448 452 Q N 0.763 120.595 119.800 0.053 0.000 2.413 452 Q HA 0.486 4.829 4.340 0.005 0.000 0.276 452 Q C -1.106 174.933 176.000 0.065 0.000 1.099 452 Q CA -0.864 54.983 55.803 0.073 0.000 0.814 452 Q CB 1.966 30.771 28.738 0.110 0.000 1.379 452 Q HN 0.385 nan 8.270 nan 0.000 0.436 453 Q N 0.399 120.237 119.800 0.064 0.000 2.375 453 Q HA 0.639 4.982 4.340 0.005 0.000 0.271 453 Q C -1.251 174.784 176.000 0.059 0.000 1.074 453 Q CA -0.740 55.091 55.803 0.047 0.000 0.808 453 Q CB 2.715 31.474 28.738 0.034 0.000 1.327 453 Q HN 0.494 nan 8.270 nan 0.000 0.441 454 V N -1.085 118.842 119.914 0.021 0.000 2.789 454 V HA 0.768 4.891 4.120 0.005 0.000 0.311 454 V C -0.926 175.146 176.094 -0.036 0.000 1.073 454 V CA -0.872 61.436 62.300 0.013 0.000 0.921 454 V CB 2.148 33.892 31.823 -0.131 0.000 1.009 454 V HN 0.798 nan 8.190 nan 0.000 0.426 455 M N 5.590 125.186 119.600 -0.007 0.000 2.125 455 M HA 0.608 5.091 4.480 0.005 0.000 0.321 455 M C -1.772 174.473 176.300 -0.092 0.000 0.983 455 M CA -0.757 54.520 55.300 -0.039 0.000 0.934 455 M CB 0.921 33.521 32.600 -0.000 0.000 1.542 455 M HN 0.835 nan 8.290 nan 0.000 0.424 456 L N 7.975 129.083 121.223 -0.192 0.000 2.295 456 L HA 0.475 4.818 4.340 0.005 0.000 0.281 456 L C -2.214 174.652 176.870 -0.007 0.000 1.018 456 L CA -1.787 52.841 54.840 -0.353 0.000 0.841 456 L CB 1.354 42.888 42.059 -0.874 0.000 1.218 456 L HN 0.430 nan 8.230 nan 0.000 0.424 457 P HA 0.098 nan 4.420 nan 0.000 0.267 457 P C -0.511 177.017 177.300 0.380 0.000 1.200 457 P CA 0.124 63.339 63.100 0.192 0.000 0.772 457 P CB 0.548 32.329 31.700 0.135 0.000 0.855 458 M N 1.933 121.681 119.600 0.247 0.000 2.654 458 M HA 0.281 4.764 4.480 0.005 0.000 0.310 458 M C 0.443 176.846 176.300 0.172 0.000 1.211 458 M CA -0.275 55.247 55.300 0.370 0.000 0.947 458 M CB 0.822 33.588 32.600 0.278 0.000 1.647 458 M HN 0.432 nan 8.290 nan 0.000 0.481 459 Y N -0.626 119.739 120.300 0.109 0.000 2.481 459 Y HA 0.123 4.676 4.550 0.005 0.000 0.247 459 Y C 1.179 177.097 175.900 0.032 0.000 1.151 459 Y CA -0.301 57.828 58.100 0.049 0.000 1.238 459 Y CB 0.719 39.178 38.460 -0.001 0.000 1.179 459 Y HN 0.680 nan 8.280 nan 0.000 0.524 460 T N -2.778 111.875 114.554 0.166 0.000 2.907 460 T HA 0.185 4.537 4.350 0.005 0.000 0.290 460 T C 0.351 175.081 174.700 0.049 0.000 1.066 460 T CA -0.926 61.226 62.100 0.087 0.000 1.012 460 T CB 1.455 70.367 68.868 0.073 0.000 1.184 460 T HN 0.156 nan 8.240 nan 0.000 0.522 461 N N 0.175 118.881 118.700 0.011 0.000 2.313 461 N HA 0.059 4.802 4.740 0.005 0.000 0.207 461 N C 0.523 175.991 175.510 -0.070 0.000 1.141 461 N CA -0.229 52.810 53.050 -0.018 0.000 0.830 461 N CB -0.900 37.573 38.487 -0.023 0.000 1.008 461 N HN 0.694 nan 8.380 nan 0.000 0.481 462 N N -0.621 118.037 118.700 -0.070 0.000 2.094 462 N HA -0.123 4.620 4.740 0.005 0.000 0.191 462 N C 0.220 175.536 175.510 -0.323 0.000 1.023 462 N CA 1.508 54.455 53.050 -0.173 0.000 0.857 462 N CB 0.027 38.486 38.487 -0.047 0.000 1.013 462 N HN 0.273 nan 8.380 nan 0.000 0.426 463 T N -1.962 112.544 114.554 -0.081 0.000 2.821 463 T HA 0.210 4.562 4.350 0.005 0.000 0.306 463 T C -0.008 174.731 174.700 0.065 0.000 1.313 463 T CA -0.825 61.288 62.100 0.022 0.000 1.012 463 T CB 1.794 70.778 68.868 0.193 0.000 1.298 463 T HN -0.099 nan 8.240 nan 0.000 0.502 464 K N 0.732 121.181 120.400 0.081 0.000 2.067 464 K HA 0.193 4.516 4.320 0.005 0.000 0.203 464 K C 0.460 177.110 176.600 0.082 0.000 1.048 464 K CA 0.888 57.214 56.287 0.064 0.000 0.954 464 K CB 0.026 32.555 32.500 0.049 0.000 0.737 464 K HN 0.643 nan 8.250 nan 0.000 0.444 465 S N -0.691 115.067 115.700 0.097 0.000 2.579 465 S HA 0.511 4.984 4.470 0.005 0.000 0.272 465 S C -1.258 173.399 174.600 0.095 0.000 1.141 465 S CA -1.111 57.143 58.200 0.090 0.000 0.843 465 S CB 1.838 65.072 63.200 0.057 0.000 1.122 465 S HN 0.141 nan 8.310 nan 0.000 0.468 466 L N 1.503 122.760 121.223 0.056 0.000 2.409 466 L HA 0.730 5.072 4.340 0.005 0.000 0.272 466 L C -1.056 175.795 176.870 -0.033 0.000 0.980 466 L CA -0.079 54.783 54.840 0.037 0.000 0.826 466 L CB 2.085 44.171 42.059 0.045 0.000 1.268 466 L HN 0.908 nan 8.230 nan 0.000 0.407 467 S N 5.137 120.831 115.700 -0.011 0.000 2.537 467 S HA 0.751 5.224 4.470 0.005 0.000 0.301 467 S C -0.779 173.805 174.600 -0.027 0.000 1.092 467 S CA -0.600 57.581 58.200 -0.031 0.000 1.048 467 S CB 1.827 65.022 63.200 -0.009 0.000 1.053 467 S HN 0.481 nan 8.310 nan 0.000 0.501 468 L N 1.989 123.190 121.223 -0.036 0.000 2.385 468 L HA 0.518 4.861 4.340 0.005 0.000 0.273 468 L C -1.037 175.836 176.870 0.006 0.000 0.990 468 L CA -0.719 54.112 54.840 -0.015 0.000 0.821 468 L CB 1.972 44.017 42.059 -0.023 0.000 1.279 468 L HN 0.510 nan 8.230 nan 0.000 0.412 469 D N 3.443 123.854 120.400 0.019 0.000 2.233 469 D HA 0.629 5.272 4.640 0.005 0.000 0.240 469 D C -1.253 175.076 176.300 0.049 0.000 1.074 469 D CA -0.025 53.994 54.000 0.031 0.000 0.838 469 D CB 1.281 42.097 40.800 0.027 0.000 1.124 469 D HN 0.247 nan 8.370 nan 0.000 0.475 470 L N 2.947 124.204 121.223 0.058 0.000 2.406 470 L HA 0.373 4.716 4.340 0.005 0.000 0.272 470 L C 0.650 177.559 176.870 0.066 0.000 0.980 470 L CA -0.954 53.932 54.840 0.077 0.000 0.831 470 L CB 1.945 44.062 42.059 0.097 0.000 1.253 470 L HN 0.371 nan 8.230 nan 0.000 0.406 471 T N 0.371 114.962 114.554 0.063 0.000 2.802 471 T HA 0.364 4.717 4.350 0.005 0.000 0.305 471 T C -2.442 172.281 174.700 0.037 0.000 1.053 471 T CA -1.464 60.662 62.100 0.044 0.000 1.058 471 T CB 0.480 69.380 68.868 0.053 0.000 0.988 471 T HN 0.187 nan 8.240 nan 0.000 0.539 472 P HA 0.081 nan 4.420 nan 0.000 0.267 472 P C -0.152 177.064 177.300 -0.140 0.000 1.201 472 P CA 0.418 63.422 63.100 -0.160 0.000 0.775 472 P CB -0.265 31.318 31.700 -0.194 0.000 0.854 473 H N -2.100 117.062 119.070 0.154 0.000 2.839 473 H HA -0.114 4.445 4.556 0.005 0.000 0.298 473 H C -0.608 174.788 175.328 0.113 0.000 1.224 473 H CA 0.609 56.724 56.048 0.111 0.000 1.144 473 H CB -2.696 27.108 29.762 0.071 0.000 1.372 473 H HN 0.283 nan 8.280 nan 0.000 0.408 474 T N 0.811 115.475 114.554 0.183 0.000 2.812 474 T HA 0.505 4.858 4.350 0.005 0.000 0.282 474 T C -0.263 174.593 174.700 0.261 0.000 0.990 474 T CA -0.837 61.355 62.100 0.154 0.000 0.960 474 T CB 1.209 70.147 68.868 0.118 0.000 0.948 474 T HN 0.382 nan 8.240 nan 0.000 0.438 475 Y N 0.939 121.356 120.300 0.194 0.000 2.587 475 Y HA 0.927 5.480 4.550 0.005 0.000 0.337 475 Y C -0.691 175.314 175.900 0.174 0.000 1.065 475 Y CA -1.735 56.508 58.100 0.239 0.000 1.126 475 Y CB 1.187 39.809 38.460 0.269 0.000 1.279 475 Y HN 0.807 nan 8.280 nan 0.000 0.489 476 A N 1.255 124.278 122.820 0.338 0.000 2.572 476 A HA 0.778 5.101 4.320 0.005 0.000 0.295 476 A C -2.125 175.547 177.584 0.147 0.000 1.072 476 A CA -0.804 51.320 52.037 0.145 0.000 0.691 476 A CB 1.627 20.660 19.000 0.056 0.000 1.291 476 A HN 0.846 nan 8.150 nan 0.000 0.404 477 V N 1.425 121.340 119.914 0.000 0.000 2.525 477 V HA 0.499 4.622 4.120 0.005 0.000 0.299 477 V C -0.729 175.314 176.094 -0.085 0.000 1.034 477 V CA -0.557 61.616 62.300 -0.212 0.000 0.863 477 V CB 1.532 33.136 31.823 -0.366 0.000 0.999 477 V HN 0.708 nan 8.190 nan 0.000 0.423 478 V N 4.577 124.469 119.914 -0.038 0.000 2.334 478 V HA 0.448 4.571 4.120 0.005 0.000 0.281 478 V C -0.009 176.135 176.094 0.083 0.000 1.016 478 V CA -0.785 61.559 62.300 0.073 0.000 0.832 478 V CB 1.477 33.397 31.823 0.162 0.000 0.999 478 V HN 0.877 nan 8.190 nan 0.000 0.439 479 K N 4.212 124.669 120.400 0.095 0.000 2.234 479 K HA 0.396 4.719 4.320 0.005 0.000 0.277 479 K C -0.108 176.551 176.600 0.098 0.000 1.038 479 K CA -0.329 56.011 56.287 0.088 0.000 0.888 479 K CB 0.911 33.467 32.500 0.093 0.000 1.091 479 K HN 0.713 nan 8.250 nan 0.000 0.467 480 E N 3.651 123.896 120.200 0.074 0.000 2.052 480 E HA 0.079 4.432 4.350 0.005 0.000 0.283 480 E C -0.767 175.864 176.600 0.051 0.000 1.071 480 E CA -0.297 56.150 56.400 0.077 0.000 0.851 480 E CB 0.768 30.519 29.700 0.085 0.000 1.066 480 E HN 0.578 nan 8.360 nan 0.000 0.396 481 N N 3.207 121.939 118.700 0.054 0.000 2.413 481 N HA 0.096 4.838 4.740 0.005 0.000 0.266 481 N C -1.697 173.830 175.510 0.028 0.000 1.238 481 N CA -1.469 51.601 53.050 0.034 0.000 0.972 481 N CB 0.696 39.204 38.487 0.034 0.000 1.210 481 N HN 0.169 nan 8.380 nan 0.000 0.547 482 P HA -0.140 nan 4.420 nan 0.000 0.215 482 P C -0.039 177.263 177.300 0.003 0.000 1.157 482 P CA 1.519 64.624 63.100 0.010 0.000 0.874 482 P CB 0.229 31.930 31.700 0.003 0.000 0.790 483 N N -1.578 117.123 118.700 0.002 0.000 2.197 483 N HA 0.092 4.835 4.740 0.005 0.000 0.228 483 N C -0.138 175.374 175.510 0.004 0.000 1.212 483 N CA 0.030 53.074 53.050 -0.010 0.000 0.883 483 N CB 0.328 38.800 38.487 -0.025 0.000 1.107 483 N HN 0.358 nan 8.380 nan 0.000 0.519 484 N N -0.495 118.222 118.700 0.028 0.000 2.825 484 N HA 0.432 5.175 4.740 0.005 0.000 0.253 484 N C -1.625 173.928 175.510 0.072 0.000 1.426 484 N CA -0.670 52.411 53.050 0.052 0.000 0.851 484 N CB 1.026 39.541 38.487 0.045 0.000 1.470 484 N HN -0.195 nan 8.380 nan 0.000 0.517 485 L N -0.252 121.022 121.223 0.086 0.000 2.346 485 L HA 0.487 4.830 4.340 0.005 0.000 0.274 485 L C -0.881 176.039 176.870 0.082 0.000 1.007 485 L CA -0.912 53.985 54.840 0.096 0.000 0.818 485 L CB 1.684 43.808 42.059 0.107 0.000 1.284 485 L HN 0.727 nan 8.230 nan 0.000 0.424 486 H N 2.473 121.555 119.070 0.020 0.000 2.511 486 H HA 0.624 5.183 4.556 0.005 0.000 0.328 486 H C -1.140 174.182 175.328 -0.009 0.000 1.044 486 H CA -0.327 55.719 56.048 -0.003 0.000 1.212 486 H CB 1.161 30.920 29.762 -0.004 0.000 1.428 486 H HN 0.408 nan 8.280 nan 0.000 0.483 487 I N 5.822 126.212 120.570 -0.300 0.000 2.389 487 I HA 0.167 4.340 4.170 0.005 0.000 0.288 487 I C -1.112 174.879 176.117 -0.210 0.000 0.999 487 I CA -0.803 60.400 61.300 -0.161 0.000 1.129 487 I CB 1.587 39.504 38.000 -0.138 0.000 1.288 487 I HN 0.414 nan 8.210 nan 0.000 0.444 488 L N 8.305 129.496 121.223 -0.055 0.000 2.307 488 L HA 0.675 5.018 4.340 0.005 0.000 0.284 488 L C -1.240 175.556 176.870 -0.124 0.000 1.023 488 L CA -0.135 54.667 54.840 -0.063 0.000 0.810 488 L CB 0.986 43.055 42.059 0.017 0.000 1.231 488 L HN 0.448 nan 8.230 nan 0.000 0.423 489 L N 5.127 126.235 121.223 -0.191 0.000 2.365 489 L HA 0.636 4.979 4.340 0.005 0.000 0.273 489 L C -0.581 176.141 176.870 -0.248 0.000 1.000 489 L CA -0.629 54.085 54.840 -0.210 0.000 0.819 489 L CB 1.897 43.826 42.059 -0.216 0.000 1.284 489 L HN 0.612 nan 8.230 nan 0.000 0.418 490 N N 2.011 120.460 118.700 -0.418 0.000 2.425 490 N HA 0.245 4.988 4.740 0.005 0.000 0.289 490 N C -1.209 174.165 175.510 -0.227 0.000 1.074 490 N CA -0.339 52.501 53.050 -0.351 0.000 0.905 490 N CB 1.879 40.039 38.487 -0.545 0.000 1.586 490 N HN 0.756 nan 8.380 nan 0.000 0.490 491 N N 2.726 121.403 118.700 -0.038 0.000 2.377 491 N HA 0.011 4.754 4.740 0.005 0.000 0.259 491 N C -0.853 174.680 175.510 0.040 0.000 1.332 491 N CA -0.354 52.677 53.050 -0.032 0.000 0.877 491 N CB -0.627 37.739 38.487 -0.202 0.000 1.299 491 N HN 0.365 nan 8.380 nan 0.000 0.501 492 Y N 2.473 122.760 120.300 -0.022 0.000 2.745 492 Y HA 0.167 4.720 4.550 0.005 0.000 0.335 492 Y C 0.165 176.080 175.900 0.025 0.000 1.212 492 Y CA 0.217 58.318 58.100 0.003 0.000 1.535 492 Y CB 0.305 38.762 38.460 -0.004 0.000 1.220 492 Y HN 0.211 nan 8.280 nan 0.000 0.531 493 R N 4.744 124.964 120.500 -0.467 0.000 2.549 493 R HA 0.231 4.574 4.340 0.005 0.000 0.291 493 R C -0.965 175.081 176.300 -0.423 0.000 1.164 493 R CA -0.365 55.497 56.100 -0.395 0.000 0.973 493 R CB 0.723 30.906 30.300 -0.195 0.000 1.210 493 R HN 0.784 nan 8.270 nan 0.000 0.422 494 T N 0.053 114.355 114.554 -0.419 0.000 2.860 494 T HA 0.082 4.434 4.350 0.005 0.000 0.299 494 T C 0.203 174.839 174.700 -0.106 0.000 1.045 494 T CA -0.586 61.401 62.100 -0.187 0.000 1.071 494 T CB 1.157 70.052 68.868 0.046 0.000 0.985 494 T HN 0.477 nan 8.240 nan 0.000 0.537 495 D N 0.677 121.060 120.400 -0.028 0.000 2.317 495 D HA 0.181 4.824 4.640 0.005 0.000 0.252 495 D C 0.660 176.963 176.300 0.004 0.000 1.174 495 D CA -0.582 53.413 54.000 -0.007 0.000 0.866 495 D CB 0.796 41.614 40.800 0.031 0.000 1.127 495 D HN 0.376 nan 8.370 nan 0.000 0.467 496 K N 2.563 122.955 120.400 -0.013 0.000 2.417 496 K HA 0.060 4.383 4.320 0.005 0.000 0.196 496 K C 1.413 178.098 176.600 0.141 0.000 1.023 496 K CA 0.063 56.357 56.287 0.011 0.000 1.122 496 K CB 0.008 32.512 32.500 0.007 0.000 0.850 496 K HN 0.422 nan 8.250 nan 0.000 0.521 497 T N 1.568 116.192 114.554 0.116 0.000 2.684 497 T HA -0.174 4.179 4.350 0.005 0.000 0.267 497 T C 2.006 176.771 174.700 0.108 0.000 1.036 497 T CA 1.756 63.934 62.100 0.129 0.000 1.148 497 T CB -0.121 68.794 68.868 0.078 0.000 0.863 497 T HN 0.342 nan 8.240 nan 0.000 0.436 498 A N 1.523 124.402 122.820 0.097 0.000 1.908 498 A HA -0.123 4.200 4.320 0.005 0.000 0.218 498 A C 2.337 179.881 177.584 -0.068 0.000 1.181 498 A CA 2.047 54.148 52.037 0.107 0.000 0.627 498 A CB -0.801 18.341 19.000 0.237 0.000 0.818 498 A HN 0.537 nan 8.150 nan 0.000 0.445 499 M N -1.809 117.650 119.600 -0.235 0.000 2.117 499 M HA -0.192 4.291 4.480 0.005 0.000 0.262 499 M C 1.949 177.789 176.300 -0.766 0.000 1.065 499 M CA 1.891 56.650 55.300 -0.902 0.000 1.114 499 M CB -0.218 31.854 32.600 -0.881 0.000 1.361 499 M HN 0.601 nan 8.290 nan 0.000 0.408 500 W N -0.028 121.071 121.300 -0.335 0.000 2.465 500 W HA 0.007 4.670 4.660 0.006 0.000 0.268 500 W C 2.349 178.766 176.519 -0.170 0.000 1.242 500 W CA 0.892 58.093 57.345 -0.239 0.000 1.248 500 W CB -0.231 29.134 29.460 -0.158 0.000 1.118 500 W HN 0.334 nan 8.180 nan 0.000 0.587 501 A N -0.165 122.669 122.820 0.023 0.000 2.206 501 A HA 0.099 4.422 4.320 0.005 0.000 0.211 501 A C 0.827 178.396 177.584 -0.026 0.000 1.158 501 A CA 0.217 52.268 52.037 0.022 0.000 0.761 501 A CB -0.725 18.295 19.000 0.033 0.000 0.801 501 A HN 0.086 nan 8.150 nan 0.000 0.473 502 L N 1.217 122.359 121.223 -0.135 0.000 2.453 502 L HA 0.134 4.476 4.340 0.005 0.000 0.272 502 L C 0.423 177.311 176.870 0.031 0.000 1.182 502 L CA -0.438 54.334 54.840 -0.113 0.000 0.858 502 L CB 0.742 42.608 42.059 -0.323 0.000 1.120 502 L HN 0.095 nan 8.230 nan 0.000 0.474 503 S N 1.110 116.834 115.700 0.039 0.000 2.603 503 S HA 0.726 5.199 4.470 0.005 0.000 0.268 503 S C 0.408 175.014 174.600 0.010 0.000 1.317 503 S CA 0.084 58.303 58.200 0.032 0.000 1.012 503 S CB 1.511 64.716 63.200 0.008 0.000 0.926 503 S HN 1.005 nan 8.310 nan 0.000 0.539 504 G N 1.543 110.284 108.800 -0.098 0.000 2.357 504 G HA2 0.003 3.966 3.960 0.005 0.000 0.643 504 G HA3 0.003 3.966 3.960 0.005 0.000 0.643 504 G C -1.355 173.284 174.900 -0.435 0.000 1.358 504 G CA -1.047 43.846 45.100 -0.346 0.000 0.986 504 G HN 0.634 nan 8.290 nan 0.000 0.620 505 N N -0.334 118.050 118.700 -0.528 0.000 2.414 505 N HA 0.650 5.393 4.740 0.005 0.000 0.256 505 N C -0.326 174.817 175.510 -0.612 0.000 1.029 505 N CA -0.816 52.008 53.050 -0.378 0.000 0.948 505 N CB 0.291 38.658 38.487 -0.201 0.000 1.102 505 N HN 0.358 nan 8.380 nan 0.000 0.496 506 F N 0.681 120.602 119.950 -0.049 0.000 2.850 506 F HA 0.298 4.827 4.527 0.004 0.000 0.329 506 F C 0.188 175.974 175.800 -0.024 0.000 1.182 506 F CA -0.830 57.121 58.000 -0.081 0.000 1.270 506 F CB 0.125 39.004 39.000 -0.201 0.000 0.979 506 F HN 0.211 nan 8.300 nan 0.000 0.506 507 D N 0.738 121.218 120.400 0.134 0.000 2.449 507 D HA 0.107 4.750 4.640 0.005 0.000 0.236 507 D C 1.450 177.852 176.300 0.169 0.000 1.149 507 D CA 0.353 54.459 54.000 0.175 0.000 0.878 507 D CB 1.263 42.143 40.800 0.133 0.000 1.198 507 D HN 0.280 nan 8.370 nan 0.000 0.446 508 A N 1.806 124.769 122.820 0.237 0.000 2.070 508 A HA -0.177 4.146 4.320 0.005 0.000 0.220 508 A C 1.983 179.600 177.584 0.056 0.000 1.159 508 A CA 1.704 53.822 52.037 0.136 0.000 0.656 508 A CB -0.536 18.477 19.000 0.023 0.000 0.800 508 A HN 0.547 nan 8.150 nan 0.000 0.453 509 S N -0.552 115.204 115.700 0.092 0.000 2.500 509 S HA -0.059 4.414 4.470 0.005 0.000 0.239 509 S C 1.219 175.843 174.600 0.040 0.000 0.989 509 S CA 1.062 59.295 58.200 0.054 0.000 0.951 509 S CB -0.111 63.130 63.200 0.069 0.000 0.759 509 S HN 0.465 nan 8.310 nan 0.000 0.523 510 K N 2.386 122.816 120.400 0.051 0.000 2.397 510 K HA 0.218 4.540 4.320 0.005 0.000 0.202 510 K C 0.448 177.082 176.600 0.057 0.000 1.022 510 K CA 0.128 56.450 56.287 0.057 0.000 1.141 510 K CB 0.267 32.802 32.500 0.059 0.000 0.857 510 K HN 0.614 nan 8.250 nan 0.000 0.514 511 S N -0.169 115.512 115.700 -0.030 0.000 2.562 511 S HA 0.085 4.558 4.470 0.005 0.000 0.281 511 S C 0.251 174.654 174.600 -0.328 0.000 1.333 511 S CA -0.443 57.620 58.200 -0.229 0.000 1.052 511 S CB -0.032 62.907 63.200 -0.434 0.000 0.884 511 S HN 0.557 nan 8.310 nan 0.000 0.506 512 W N -0.489 120.755 121.300 -0.093 0.000 2.062 512 W HA -0.221 4.442 4.660 0.004 0.000 0.257 512 W C 0.303 176.593 176.519 -0.382 0.000 1.024 512 W CA 0.602 57.559 57.345 -0.647 0.000 0.471 512 W CB -1.939 27.144 29.460 -0.627 0.000 2.039 512 W HN 0.607 nan 8.180 nan 0.000 1.321 513 K N 0.632 121.166 120.400 0.223 0.000 2.316 513 K HA 0.318 4.641 4.320 0.005 0.000 0.234 513 K C 1.270 178.101 176.600 0.385 0.000 1.054 513 K CA -0.435 56.012 56.287 0.266 0.000 0.879 513 K CB 0.723 33.306 32.500 0.138 0.000 1.252 513 K HN -0.167 nan 8.250 nan 0.000 0.471 514 K N 0.967 121.516 120.400 0.248 0.000 2.148 514 K HA -0.156 4.167 4.320 0.005 0.000 0.204 514 K C 0.830 177.512 176.600 0.136 0.000 1.050 514 K CA 1.837 58.235 56.287 0.186 0.000 0.942 514 K CB 0.075 32.646 32.500 0.119 0.000 0.724 514 K HN 0.500 nan 8.250 nan 0.000 0.446 515 E N 1.571 121.835 120.200 0.107 0.000 2.118 515 E HA -0.191 4.161 4.350 0.005 0.000 0.195 515 E C 1.977 178.708 176.600 0.217 0.000 0.992 515 E CA 1.686 58.131 56.400 0.075 0.000 0.804 515 E CB -0.133 29.544 29.700 -0.038 0.000 0.741 515 E HN 0.601 nan 8.360 nan 0.000 0.458 516 E N 0.318 120.673 120.200 0.258 0.000 2.110 516 E HA -0.174 4.178 4.350 0.005 0.000 0.193 516 E C 1.867 178.628 176.600 0.269 0.000 0.988 516 E CA 0.751 57.349 56.400 0.330 0.000 0.804 516 E CB -0.037 29.930 29.700 0.446 0.000 0.745 516 E HN 0.244 nan 8.360 nan 0.000 0.458 517 L N 0.668 121.973 121.223 0.135 0.000 2.093 517 L HA -0.147 4.196 4.340 0.005 0.000 0.208 517 L C 2.685 179.602 176.870 0.078 0.000 1.085 517 L CA 1.289 56.110 54.840 -0.031 0.000 0.755 517 L CB -0.405 41.547 42.059 -0.177 0.000 0.904 517 L HN 0.284 nan 8.230 nan 0.000 0.435 518 E N 0.551 120.833 120.200 0.136 0.000 2.058 518 E HA -0.298 4.055 4.350 0.005 0.000 0.194 518 E C 2.231 178.976 176.600 0.242 0.000 0.997 518 E CA 1.523 58.033 56.400 0.183 0.000 0.801 518 E CB -0.070 29.745 29.700 0.192 0.000 0.746 518 E HN 0.286 nan 8.360 nan 0.000 0.450 519 L N 1.008 122.386 121.223 0.258 0.000 2.042 519 L HA -0.120 4.223 4.340 0.005 0.000 0.210 519 L C 2.308 179.257 176.870 0.132 0.000 1.076 519 L CA 2.353 57.240 54.840 0.078 0.000 0.749 519 L CB -0.841 41.153 42.059 -0.108 0.000 0.893 519 L HN 0.192 nan 8.230 nan 0.000 0.432 520 A N -0.494 122.415 122.820 0.149 0.000 1.933 520 A HA -0.202 4.120 4.320 0.005 0.000 0.218 520 A C 2.076 179.710 177.584 0.084 0.000 1.175 520 A CA 1.810 53.916 52.037 0.116 0.000 0.628 520 A CB -0.742 18.380 19.000 0.202 0.000 0.814 520 A HN 0.628 nan 8.150 nan 0.000 0.444 521 N N -1.359 117.399 118.700 0.097 0.000 2.106 521 N HA -0.174 4.569 4.740 0.005 0.000 0.188 521 N C 1.471 177.033 175.510 0.087 0.000 1.029 521 N CA 1.459 54.550 53.050 0.068 0.000 0.848 521 N CB -0.664 37.865 38.487 0.070 0.000 1.007 521 N HN 0.769 nan 8.380 nan 0.000 0.423 522 W N 2.300 123.591 121.300 -0.015 0.000 2.318 522 W HA -0.074 4.589 4.660 0.005 0.000 0.313 522 W C 2.023 178.526 176.519 -0.027 0.000 1.221 522 W CA 1.289 58.617 57.345 -0.029 0.000 1.266 522 W CB -0.433 28.990 29.460 -0.061 0.000 1.150 522 W HN -0.041 nan 8.180 nan 0.000 0.496 523 I N 0.690 121.386 120.570 0.210 0.000 2.194 523 I HA -0.391 3.782 4.170 0.005 0.000 0.246 523 I C 2.581 178.643 176.117 -0.092 0.000 1.093 523 I CA 2.029 63.394 61.300 0.107 0.000 1.355 523 I CB -0.880 37.239 38.000 0.199 0.000 1.046 523 I HN 0.085 nan 8.210 nan 0.000 0.413 524 S N -0.167 115.476 115.700 -0.095 0.000 2.515 524 S HA -0.015 4.458 4.470 0.005 0.000 0.231 524 S C 1.659 176.151 174.600 -0.180 0.000 0.987 524 S CA 0.455 58.576 58.200 -0.132 0.000 0.936 524 S CB 0.000 63.143 63.200 -0.096 0.000 0.766 524 S HN 0.324 nan 8.310 nan 0.000 0.528 525 K N 0.705 120.952 120.400 -0.255 0.000 2.391 525 K HA 0.341 4.663 4.320 0.005 0.000 0.197 525 K C 0.798 177.168 176.600 -0.384 0.000 1.087 525 K CA 0.176 56.301 56.287 -0.270 0.000 1.012 525 K CB 0.026 32.390 32.500 -0.226 0.000 0.925 525 K HN 0.433 nan 8.250 nan 0.000 0.547 526 N N -0.422 117.912 118.700 -0.610 0.000 2.984 526 N HA -0.053 4.690 4.740 0.005 0.000 0.235 526 N C 1.600 176.849 175.510 -0.434 0.000 1.025 526 N CA 0.091 52.711 53.050 -0.717 0.000 1.173 526 N CB -0.295 37.237 38.487 -1.591 0.000 1.615 526 N HN -0.069 nan 8.380 nan 0.000 0.560 527 Y N 2.809 122.746 120.300 -0.604 0.000 2.114 527 Y HA -0.063 4.490 4.550 0.005 0.000 0.282 527 Y C 2.239 178.056 175.900 -0.139 0.000 1.165 527 Y CA 1.526 59.486 58.100 -0.234 0.000 1.148 527 Y CB -0.592 37.826 38.460 -0.071 0.000 0.972 527 Y HN -0.027 nan 8.280 nan 0.000 0.504 528 S N -0.567 114.917 115.700 -0.360 0.000 2.522 528 S HA 0.068 4.541 4.470 0.005 0.000 0.227 528 S C 1.725 176.164 174.600 -0.268 0.000 0.986 528 S CA 1.179 59.129 58.200 -0.417 0.000 0.929 528 S CB 0.026 63.047 63.200 -0.298 0.000 0.769 528 S HN 0.486 nan 8.310 nan 0.000 0.529 529 I N 0.099 120.542 120.570 -0.212 0.000 4.197 529 I HA 0.172 4.344 4.170 0.005 0.000 0.307 529 I C -0.339 175.715 176.117 -0.104 0.000 1.236 529 I CA 0.329 61.541 61.300 -0.147 0.000 1.321 529 I CB 0.470 38.387 38.000 -0.139 0.000 1.309 529 I HN 0.020 nan 8.210 nan 0.000 0.450 530 N N 2.038 120.672 118.700 -0.110 0.000 2.914 530 N HA 0.212 4.955 4.740 0.005 0.000 0.304 530 N C -2.580 172.925 175.510 -0.008 0.000 1.727 530 N CA -1.188 51.830 53.050 -0.053 0.000 0.986 530 N CB 0.508 38.957 38.487 -0.063 0.000 1.297 530 N HN 0.039 nan 8.380 nan 0.000 0.490 531 P HA -0.028 nan 4.420 nan 0.000 0.264 531 P C -0.043 177.339 177.300 0.137 0.000 1.193 531 P CA 0.002 63.169 63.100 0.111 0.000 0.763 531 P CB 1.097 32.864 31.700 0.112 0.000 0.810 532 V N 3.883 123.883 119.914 0.143 0.000 2.149 532 V HA 0.031 4.154 4.120 0.005 0.000 0.245 532 V C 0.718 176.877 176.094 0.109 0.000 1.349 532 V CA 0.431 62.797 62.300 0.110 0.000 1.289 532 V CB -1.018 30.861 31.823 0.093 0.000 1.401 532 V HN 0.621 nan 8.190 nan 0.000 0.501 533 D N 0.544 121.047 120.400 0.172 0.000 2.720 533 D HA 0.084 4.727 4.640 0.005 0.000 0.285 533 D C 0.472 176.981 176.300 0.348 0.000 1.359 533 D CA -0.378 53.761 54.000 0.232 0.000 0.818 533 D CB -0.346 40.633 40.800 0.299 0.000 1.108 533 D HN 0.410 nan 8.370 nan 0.000 0.474 534 N N 0.068 118.859 118.700 0.152 0.000 2.236 534 N HA 0.033 4.776 4.740 0.005 0.000 0.196 534 N C -0.590 174.799 175.510 -0.200 0.000 1.114 534 N CA -0.237 52.790 53.050 -0.038 0.000 0.859 534 N CB 0.577 38.989 38.487 -0.125 0.000 0.982 534 N HN 0.122 nan 8.380 nan 0.000 0.493 535 D N 1.299 121.694 120.400 -0.009 0.000 2.352 535 D HA 0.044 4.687 4.640 0.005 0.000 0.245 535 D C -0.283 176.144 176.300 0.211 0.000 1.224 535 D CA 0.207 54.207 54.000 0.000 0.000 0.879 535 D CB 0.515 41.339 40.800 0.039 0.000 1.057 535 D HN -0.016 nan 8.370 nan 0.000 0.491 536 F N 1.643 121.620 119.950 0.046 0.000 2.382 536 F HA 0.381 4.911 4.527 0.005 0.000 0.331 536 F C 1.294 177.117 175.800 0.038 0.000 1.121 536 F CA -0.574 57.459 58.000 0.055 0.000 1.183 536 F CB 0.559 39.611 39.000 0.088 0.000 1.207 536 F HN -0.018 nan 8.300 nan 0.000 0.555 537 R N -0.265 120.361 120.500 0.211 0.000 2.807 537 R HA 0.537 4.879 4.340 0.005 0.000 0.276 537 R C -1.049 175.330 176.300 0.130 0.000 0.979 537 R CA -0.849 55.321 56.100 0.116 0.000 0.928 537 R CB 2.219 32.547 30.300 0.047 0.000 1.191 537 R HN 0.550 nan 8.270 nan 0.000 0.471 538 T N 1.602 116.235 114.554 0.131 0.000 2.744 538 T HA 0.240 4.593 4.350 0.005 0.000 0.291 538 T C -0.303 174.488 174.700 0.152 0.000 0.957 538 T CA -0.242 61.952 62.100 0.157 0.000 1.002 538 T CB 1.246 70.183 68.868 0.114 0.000 0.919 538 T HN 0.374 nan 8.240 nan 0.000 0.468 539 T N 3.687 118.369 114.554 0.213 0.000 2.767 539 T HA 0.438 4.791 4.350 0.005 0.000 0.284 539 T C 0.165 174.906 174.700 0.067 0.000 0.973 539 T CA -0.548 61.642 62.100 0.150 0.000 0.996 539 T CB 0.829 69.812 68.868 0.191 0.000 0.927 539 T HN 0.476 nan 8.240 nan 0.000 0.456 540 T N 4.349 118.928 114.554 0.043 0.000 2.770 540 T HA 0.511 4.864 4.350 0.005 0.000 0.283 540 T C -0.510 174.191 174.700 0.001 0.000 0.988 540 T CA -0.575 61.535 62.100 0.016 0.000 0.957 540 T CB 0.654 69.530 68.868 0.014 0.000 0.930 540 T HN 0.385 nan 8.240 nan 0.000 0.443 541 L N 3.651 124.866 121.223 -0.014 0.000 2.325 541 L HA 0.561 4.904 4.340 0.005 0.000 0.281 541 L C -0.619 176.249 176.870 -0.003 0.000 1.004 541 L CA -0.398 54.438 54.840 -0.007 0.000 0.823 541 L CB 1.301 43.354 42.059 -0.009 0.000 1.236 541 L HN 0.632 nan 8.230 nan 0.000 0.415 542 T N 5.730 120.297 114.554 0.022 0.000 2.809 542 T HA 0.481 4.834 4.350 0.005 0.000 0.284 542 T C -0.363 174.400 174.700 0.104 0.000 0.992 542 T CA -0.394 61.731 62.100 0.042 0.000 0.957 542 T CB 1.121 70.001 68.868 0.020 0.000 0.942 542 T HN 0.341 nan 8.240 nan 0.000 0.439 543 L N 3.118 124.455 121.223 0.190 0.000 2.272 543 L HA 0.627 4.970 4.340 0.005 0.000 0.289 543 L C 0.108 177.128 176.870 0.250 0.000 1.032 543 L CA -1.023 53.969 54.840 0.252 0.000 0.810 543 L CB 0.892 43.169 42.059 0.363 0.000 1.205 543 L HN 0.369 nan 8.230 nan 0.000 0.422 544 K N 2.522 123.037 120.400 0.191 0.000 2.293 544 K HA 0.608 4.931 4.320 0.005 0.000 0.267 544 K C 0.509 177.210 176.600 0.168 0.000 1.010 544 K CA 0.168 56.547 56.287 0.153 0.000 0.875 544 K CB 1.338 33.892 32.500 0.090 0.000 1.106 544 K HN 0.690 nan 8.250 nan 0.000 0.450 545 G N 3.025 111.943 108.800 0.197 0.000 2.142 545 G HA2 -0.248 3.715 3.960 0.005 0.000 0.225 545 G HA3 -0.248 3.715 3.960 0.005 0.000 0.225 545 G C -0.042 174.985 174.900 0.211 0.000 1.015 545 G CA 0.201 45.397 45.100 0.160 0.000 0.716 545 G HN 0.810 nan 8.290 nan 0.000 0.508 550 K N 6.040 125.862 120.400 -0.964 0.000 2.378 550 K HA 0.209 4.532 4.320 0.005 0.000 0.288 550 K C -2.551 173.286 176.600 -1.272 0.000 1.057 550 K CA -1.344 53.991 56.287 -1.586 0.000 0.971 550 K CB 0.413 32.073 32.500 -1.400 0.000 0.975 550 K HN 0.376 nan 8.250 nan 0.000 0.475 551 P HA 0.006 nan 4.420 nan 0.000 0.263 551 P C -1.057 175.846 177.300 -0.662 0.000 1.195 551 P CA 0.271 62.843 63.100 -0.879 0.000 0.762 551 P CB 0.396 31.296 31.700 -1.333 0.000 0.799 552 Q N 2.933 122.497 119.800 -0.392 0.000 2.331 552 Q HA 0.457 4.800 4.340 0.005 0.000 0.257 552 Q C 0.178 176.055 176.000 -0.204 0.000 0.957 552 Q CA -0.638 55.020 55.803 -0.241 0.000 0.923 552 Q CB 0.935 29.592 28.738 -0.135 0.000 1.212 552 Q HN 0.495 nan 8.270 nan 0.000 0.443 553 I N -0.682 119.778 120.570 -0.183 0.000 2.525 553 I HA 0.528 4.701 4.170 0.005 0.000 0.301 553 I C -0.549 175.505 176.117 -0.105 0.000 0.992 553 I CA -0.846 60.357 61.300 -0.161 0.000 1.162 553 I CB 1.524 39.417 38.000 -0.178 0.000 1.332 553 I HN 0.340 nan 8.210 nan 0.000 0.458 554 N N 6.155 124.790 118.700 -0.108 0.000 2.424 554 N HA 0.510 5.253 4.740 0.005 0.000 0.271 554 N C -1.611 173.817 175.510 -0.136 0.000 0.985 554 N CA -0.412 52.587 53.050 -0.085 0.000 0.921 554 N CB 1.641 40.095 38.487 -0.055 0.000 1.149 554 N HN 0.851 nan 8.380 nan 0.000 0.492 555 I N 2.065 122.555 120.570 -0.132 0.000 2.582 555 I HA 0.459 4.632 4.170 0.005 0.000 0.292 555 I C -0.639 175.412 176.117 -0.110 0.000 1.066 555 I CA -0.262 60.914 61.300 -0.207 0.000 1.053 555 I CB 1.527 39.288 38.000 -0.398 0.000 1.241 555 I HN 0.642 nan 8.210 nan 0.000 0.421 556 S N 4.683 120.269 115.700 -0.190 0.000 2.720 556 S HA 1.044 5.516 4.470 0.005 0.000 0.287 556 S C -0.503 173.841 174.600 -0.426 0.000 1.168 556 S CA -0.283 57.835 58.200 -0.137 0.000 0.832 556 S CB 1.967 65.144 63.200 -0.038 0.000 1.166 556 S HN 1.118 nan 8.310 nan 0.000 0.493 557 G N -0.233 108.399 108.800 -0.280 0.000 2.321 557 G HA2 0.424 4.386 3.960 0.005 0.000 0.296 557 G HA3 0.424 4.386 3.960 0.005 0.000 0.296 557 G C -2.282 172.631 174.900 0.022 0.000 1.287 557 G CA -0.849 44.055 45.100 -0.326 0.000 0.846 557 G HN 0.664 nan 8.290 nan 0.000 0.508 558 D N 1.218 121.642 120.400 0.039 0.000 2.472 558 D HA 0.159 4.802 4.640 0.005 0.000 0.248 558 D C 0.788 177.253 176.300 0.275 0.000 1.174 558 D CA 0.441 54.498 54.000 0.095 0.000 0.883 558 D CB 1.264 42.056 40.800 -0.012 0.000 1.149 558 D HN 0.550 nan 8.370 nan 0.000 0.488 559 K N 2.238 122.763 120.400 0.208 0.000 2.530 559 K HA -0.153 4.170 4.320 0.005 0.000 0.280 559 K C 0.188 176.963 176.600 0.292 0.000 1.004 559 K CA 0.329 56.743 56.287 0.211 0.000 1.071 559 K CB -0.092 32.486 32.500 0.130 0.000 0.876 559 K HN 0.482 nan 8.250 nan 0.000 0.487 560 N N 2.155 120.952 118.700 0.162 0.000 2.753 560 N HA -0.223 4.520 4.740 0.005 0.000 0.251 560 N C -0.563 174.988 175.510 0.067 0.000 1.097 560 N CA 0.751 53.853 53.050 0.087 0.000 0.786 560 N CB -0.896 37.623 38.487 0.055 0.000 1.137 560 N HN 0.639 nan 8.380 nan 0.000 0.566 561 H N -1.356 117.828 119.070 0.191 0.000 2.649 561 H HA 0.179 4.738 4.556 0.005 0.000 0.258 561 H C -0.753 174.410 175.328 -0.275 0.000 1.165 561 H CA 0.105 56.240 56.048 0.145 0.000 1.006 561 H CB 0.275 30.156 29.762 0.198 0.000 1.743 561 H HN 0.477 nan 8.280 nan 0.000 0.609 562 Y N -1.007 119.123 120.300 -0.284 0.000 2.558 562 Y HA 0.486 5.038 4.550 0.005 0.000 0.333 562 Y C -0.853 175.012 175.900 -0.058 0.000 1.125 562 Y CA -1.109 56.782 58.100 -0.348 0.000 1.039 562 Y CB 1.062 39.437 38.460 -0.143 0.000 1.331 562 Y HN -0.032 nan 8.280 nan 0.000 0.456 563 T N 0.050 114.618 114.554 0.023 0.000 2.907 563 T HA 0.828 5.181 4.350 0.005 0.000 0.290 563 T C -1.427 173.436 174.700 0.271 0.000 1.066 563 T CA -0.724 61.413 62.100 0.062 0.000 1.012 563 T CB 2.237 71.150 68.868 0.076 0.000 1.184 563 T HN 1.322 nan 8.240 nan 0.000 0.522 564 Y N -1.662 118.680 120.300 0.071 0.000 2.581 564 Y HA 0.733 5.286 4.550 0.005 0.000 0.337 564 Y C -0.812 175.109 175.900 0.034 0.000 1.108 564 Y CA -1.034 57.105 58.100 0.065 0.000 1.033 564 Y CB 1.252 39.764 38.460 0.086 0.000 1.318 564 Y HN 1.011 nan 8.280 nan 0.000 0.459 565 T N -0.382 114.243 114.554 0.117 0.000 2.863 565 T HA 0.663 5.016 4.350 0.005 0.000 0.285 565 T C -1.014 173.748 174.700 0.105 0.000 1.009 565 T CA -0.750 61.368 62.100 0.029 0.000 0.989 565 T CB 2.009 70.872 68.868 -0.008 0.000 1.004 565 T HN 0.801 nan 8.240 nan 0.000 0.455 566 E N 1.783 122.038 120.200 0.090 0.000 2.212 566 E HA 0.577 4.930 4.350 0.005 0.000 0.270 566 E C -0.781 175.801 176.600 -0.029 0.000 0.956 566 E CA -1.057 55.354 56.400 0.019 0.000 0.825 566 E CB 1.342 31.151 29.700 0.182 0.000 1.167 566 E HN 0.632 nan 8.360 nan 0.000 0.400 567 N N 1.696 120.318 118.700 -0.130 0.000 2.455 567 N HA 0.168 4.911 4.740 0.005 0.000 0.285 567 N C -2.162 173.395 175.510 0.078 0.000 1.080 567 N CA -0.638 52.399 53.050 -0.022 0.000 0.932 567 N CB 1.278 39.730 38.487 -0.057 0.000 1.610 567 N HN 0.611 nan 8.380 nan 0.000 0.493 568 W N 4.464 125.750 121.300 -0.022 0.000 2.600 568 W HA 0.367 5.029 4.660 0.005 0.000 0.325 568 W C -1.310 175.207 176.519 -0.003 0.000 1.034 568 W CA -0.529 56.839 57.345 0.038 0.000 1.226 568 W CB 1.466 30.980 29.460 0.089 0.000 1.379 568 W HN 0.421 nan 8.180 nan 0.000 0.466 569 D N 4.638 124.607 120.400 -0.719 0.000 2.443 569 D HA 0.066 4.709 4.640 0.005 0.000 0.221 569 D C 0.956 176.517 176.300 -1.232 0.000 1.097 569 D CA 0.124 53.684 54.000 -0.732 0.000 0.865 569 D CB 1.161 41.711 40.800 -0.416 0.000 1.034 569 D HN 0.404 nan 8.370 nan 0.000 0.511 570 E N 2.409 122.057 120.200 -0.920 0.000 2.086 570 E HA -0.258 4.095 4.350 0.005 0.000 0.205 570 E C 1.312 177.577 176.600 -0.558 0.000 1.027 570 E CA 1.888 57.941 56.400 -0.578 0.000 0.830 570 E CB -0.165 29.434 29.700 -0.168 0.000 0.751 570 E HN 0.574 nan 8.360 nan 0.000 0.456 571 N N -1.043 117.443 118.700 -0.356 0.000 2.216 571 N HA -0.079 4.664 4.740 0.005 0.000 0.183 571 N C 1.572 177.021 175.510 -0.102 0.000 1.017 571 N CA 1.535 54.474 53.050 -0.185 0.000 0.861 571 N CB 0.023 38.450 38.487 -0.100 0.000 0.986 571 N HN 0.310 nan 8.380 nan 0.000 0.428 572 T N -2.968 111.474 114.554 -0.187 0.000 3.065 572 T HA 0.034 4.387 4.350 0.005 0.000 0.252 572 T C 0.084 174.793 174.700 0.015 0.000 1.099 572 T CA 0.035 62.105 62.100 -0.050 0.000 1.063 572 T CB -0.118 68.698 68.868 -0.085 0.000 0.948 572 T HN 0.257 nan 8.240 nan 0.000 0.506 573 H N -0.452 118.374 119.070 -0.405 0.000 2.839 573 H HA -0.103 4.456 4.556 0.005 0.000 0.298 573 H C -0.700 174.483 175.328 -0.241 0.000 1.224 573 H CA 0.341 56.138 56.048 -0.419 0.000 1.144 573 H CB -2.239 27.566 29.762 0.071 0.000 1.372 573 H HN 0.342 nan 8.280 nan 0.000 0.408 574 V N 1.261 120.983 119.914 -0.320 0.000 2.427 574 V HA 0.250 4.373 4.120 0.005 0.000 0.286 574 V C 0.019 176.188 176.094 0.124 0.000 1.034 574 V CA -0.519 61.770 62.300 -0.019 0.000 0.893 574 V CB 1.544 33.338 31.823 -0.049 0.000 0.982 574 V HN 0.317 nan 8.190 nan 0.000 0.452 575 Y N 3.583 124.035 120.300 0.252 0.000 2.328 575 Y HA 0.605 5.158 4.550 0.005 0.000 0.336 575 Y C 0.085 176.067 175.900 0.138 0.000 0.960 575 Y CA -0.334 57.953 58.100 0.311 0.000 1.134 575 Y CB 1.713 40.350 38.460 0.294 0.000 1.166 575 Y HN 0.638 nan 8.280 nan 0.000 0.464 576 T N 8.248 122.517 114.554 -0.474 0.000 2.792 576 T HA 0.442 4.795 4.350 0.005 0.000 0.280 576 T C -1.010 173.340 174.700 -0.584 0.000 0.990 576 T CA -0.481 61.389 62.100 -0.385 0.000 0.960 576 T CB 0.877 69.643 68.868 -0.171 0.000 0.939 576 T HN 0.674 nan 8.240 nan 0.000 0.439 577 I N 2.721 123.064 120.570 -0.378 0.000 2.378 577 I HA 0.422 4.595 4.170 0.005 0.000 0.291 577 I C -0.504 175.579 176.117 -0.057 0.000 0.992 577 I CA -0.333 60.856 61.300 -0.185 0.000 1.154 577 I CB 1.312 39.267 38.000 -0.075 0.000 1.315 577 I HN 0.485 nan 8.210 nan 0.000 0.448 578 T N 7.112 121.669 114.554 0.004 0.000 2.781 578 T HA 0.369 4.722 4.350 0.005 0.000 0.305 578 T C -0.406 174.349 174.700 0.092 0.000 1.001 578 T CA -0.343 61.779 62.100 0.038 0.000 0.950 578 T CB 0.737 69.625 68.868 0.034 0.000 0.955 578 T HN 0.288 nan 8.240 nan 0.000 0.471 579 V N 4.585 124.538 119.914 0.064 0.000 2.347 579 V HA 0.395 4.518 4.120 0.005 0.000 0.280 579 V C 0.110 176.310 176.094 0.176 0.000 1.021 579 V CA -1.061 61.275 62.300 0.060 0.000 0.847 579 V CB 1.012 32.721 31.823 -0.190 0.000 0.990 579 V HN 0.711 nan 8.190 nan 0.000 0.444 580 N N 4.391 123.217 118.700 0.211 0.000 2.425 580 N HA 0.613 5.356 4.740 0.005 0.000 0.268 580 N C -0.698 174.864 175.510 0.088 0.000 0.991 580 N CA -0.406 52.800 53.050 0.259 0.000 0.931 580 N CB 0.616 39.282 38.487 0.299 0.000 1.130 580 N HN 0.947 nan 8.380 nan 0.000 0.493 581 H N 0.093 119.044 119.070 -0.199 0.000 3.042 581 H HA 0.425 4.984 4.556 0.005 0.000 0.346 581 H C -1.671 173.568 175.328 -0.148 0.000 1.294 581 H CA -1.012 54.767 56.048 -0.448 0.000 1.141 581 H CB 1.038 30.694 29.762 -0.178 0.000 1.872 581 H HN 0.307 nan 8.280 nan 0.000 0.541 582 N N 0.548 119.198 118.700 -0.082 0.000 2.716 582 N HA 0.481 5.224 4.740 0.005 0.000 0.253 582 N C -0.225 175.480 175.510 0.324 0.000 1.170 582 N CA 0.827 53.981 53.050 0.173 0.000 0.807 582 N CB 0.891 39.621 38.487 0.404 0.000 1.183 582 N HN 1.238 nan 8.380 nan 0.000 0.524 583 G N 1.256 110.199 108.800 0.238 0.000 2.302 583 G HA2 0.023 3.986 3.960 0.005 0.000 0.264 583 G HA3 0.023 3.986 3.960 0.005 0.000 0.264 583 G C -1.371 173.607 174.900 0.130 0.000 1.335 583 G CA -0.863 44.363 45.100 0.210 0.000 0.982 583 G HN 0.381 nan 8.290 nan 0.000 0.473 584 M N 0.676 120.276 119.600 0.001 0.000 2.216 584 M HA 0.645 5.128 4.480 0.005 0.000 0.356 584 M C -0.804 175.397 176.300 -0.165 0.000 1.205 584 M CA -0.537 54.721 55.300 -0.070 0.000 1.122 584 M CB 1.235 33.776 32.600 -0.099 0.000 1.571 584 M HN 0.447 nan 8.290 nan 0.000 0.464 585 V N 4.414 124.169 119.914 -0.265 0.000 2.638 585 V HA 0.453 4.576 4.120 0.005 0.000 0.306 585 V C -0.915 174.964 176.094 -0.358 0.000 1.052 585 V CA -0.756 61.263 62.300 -0.469 0.000 0.885 585 V CB 2.141 33.581 31.823 -0.638 0.000 0.999 585 V HN 0.846 nan 8.190 nan 0.000 0.424 586 E N 4.124 124.113 120.200 -0.353 0.000 2.222 586 E HA 0.769 5.122 4.350 0.005 0.000 0.267 586 E C -1.245 175.138 176.600 -0.362 0.000 0.884 586 E CA -0.672 55.556 56.400 -0.288 0.000 0.764 586 E CB 2.478 32.102 29.700 -0.126 0.000 1.169 586 E HN 0.591 nan 8.360 nan 0.000 0.413 587 M N 1.938 121.258 119.600 -0.467 0.000 2.550 587 M HA 0.455 4.938 4.480 0.005 0.000 0.292 587 M C -0.944 175.061 176.300 -0.492 0.000 1.221 587 M CA -1.000 54.060 55.300 -0.400 0.000 0.873 587 M CB 2.331 34.747 32.600 -0.307 0.000 1.727 587 M HN 0.055 nan 8.290 nan 0.000 0.459 588 K N 2.132 122.371 120.400 -0.268 0.000 2.376 588 K HA 0.774 5.097 4.320 0.005 0.000 0.257 588 K C -1.714 174.822 176.600 -0.106 0.000 0.939 588 K CA -0.153 56.048 56.287 -0.143 0.000 0.809 588 K CB 1.206 33.696 32.500 -0.016 0.000 1.121 588 K HN 0.650 nan 8.250 nan 0.000 0.425 589 I N 0.000 120.530 120.570 -0.066 0.000 2.984 589 I HA 0.000 4.173 4.170 0.005 0.000 0.288 589 I CA 0.000 61.255 61.300 -0.076 0.000 1.566 589 I CB 0.000 37.941 38.000 -0.099 0.000 1.214 589 I HN 0.000 nan 8.210 nan 0.000 0.494