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 1hl9_1_B DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP XXXXXXXXXD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHXXXXXXLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QXERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.094 176.300 -0.343 0.000 0.893 7 R CA 0.000 55.902 56.100 -0.330 0.000 0.921 7 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 8 Y N 2.696 123.005 120.300 0.016 0.000 2.304 8 Y HA 0.323 4.875 4.550 0.004 0.000 0.328 8 Y C 0.685 176.581 175.900 -0.008 0.000 1.123 8 Y CA 0.001 58.111 58.100 0.016 0.000 1.218 8 Y CB 0.920 39.423 38.460 0.072 0.000 1.207 8 Y HN 0.143 nan 8.280 nan 0.000 0.495 9 K N 4.588 125.046 120.400 0.097 0.000 2.118 9 K HA 0.325 4.647 4.320 0.004 0.000 0.254 9 K C -2.467 174.082 176.600 -0.085 0.000 0.961 9 K CA -2.070 54.219 56.287 0.002 0.000 0.876 9 K CB 1.031 33.512 32.500 -0.031 0.000 1.077 9 K HN 0.318 nan 8.250 nan 0.000 0.440 10 P HA 0.009 nan 4.420 nan 0.000 0.226 10 P C -1.618 175.330 177.300 -0.587 0.000 1.783 10 P CA 0.044 62.859 63.100 -0.476 0.000 0.980 10 P CB -0.573 30.716 31.700 -0.685 0.000 1.967 11 D N -2.275 117.856 120.400 -0.447 0.000 2.596 11 D HA 0.210 4.853 4.640 0.004 0.000 0.234 11 D C 0.439 176.531 176.300 -0.346 0.000 1.181 11 D CA -0.928 52.770 54.000 -0.503 0.000 0.856 11 D CB 0.195 40.829 40.800 -0.278 0.000 1.498 11 D HN -0.054 nan 8.370 nan 0.000 0.446 12 W N -0.076 121.173 121.300 -0.084 0.000 2.388 12 W HA 0.013 4.675 4.660 0.003 0.000 0.294 12 W C 2.112 178.607 176.519 -0.039 0.000 1.212 12 W CA 0.473 57.782 57.345 -0.059 0.000 1.271 12 W CB 0.060 29.501 29.460 -0.031 0.000 1.126 12 W HN 0.615 nan 8.180 nan 0.000 0.535 13 E N 0.416 120.713 120.200 0.162 0.000 2.077 13 E HA -0.253 4.100 4.350 0.004 0.000 0.193 13 E C 2.332 178.975 176.600 0.072 0.000 0.989 13 E CA 1.711 58.169 56.400 0.096 0.000 0.800 13 E CB -0.250 29.484 29.700 0.056 0.000 0.746 13 E HN 0.098 nan 8.360 nan 0.000 0.452 14 S N -0.257 115.472 115.700 0.048 0.000 2.387 14 S HA -0.042 4.430 4.470 0.004 0.000 0.226 14 S C 1.958 176.645 174.600 0.145 0.000 1.026 14 S CA 0.534 58.775 58.200 0.069 0.000 0.972 14 S CB -0.176 63.045 63.200 0.035 0.000 0.814 14 S HN 0.317 nan 8.310 nan 0.000 0.477 15 L N 1.198 122.473 121.223 0.088 0.000 2.275 15 L HA 0.072 4.415 4.340 0.004 0.000 0.215 15 L C 2.670 179.562 176.870 0.038 0.000 1.119 15 L CA 0.937 55.778 54.840 0.002 0.000 0.790 15 L CB -0.373 41.565 42.059 -0.201 0.000 0.919 15 L HN 0.281 nan 8.230 nan 0.000 0.443 16 R N 0.973 121.550 120.500 0.127 0.000 2.193 16 R HA -0.178 4.164 4.340 0.004 0.000 0.229 16 R C 1.802 178.155 176.300 0.089 0.000 1.110 16 R CA 1.295 57.466 56.100 0.119 0.000 0.988 16 R CB -0.309 30.032 30.300 0.068 0.000 0.871 16 R HN 0.404 nan 8.270 nan 0.000 0.458 17 E N -0.610 119.672 120.200 0.138 0.000 2.204 17 E HA -0.175 4.178 4.350 0.004 0.000 0.195 17 E C 0.090 176.798 176.600 0.179 0.000 0.990 17 E CA 0.590 57.083 56.400 0.154 0.000 0.821 17 E CB -0.234 29.574 29.700 0.181 0.000 0.750 17 E HN 0.429 nan 8.360 nan 0.000 0.477 18 H N 2.163 121.247 119.070 0.023 0.000 3.157 18 H HA 0.031 4.590 4.556 0.005 0.000 0.260 18 H C -0.304 174.894 175.328 -0.216 0.000 1.232 18 H CA 0.129 56.003 56.048 -0.290 0.000 1.488 18 H CB -0.075 29.034 29.762 -1.088 0.000 1.548 18 H HN 0.027 nan 8.280 nan 0.000 0.487 19 T N 0.753 115.058 114.554 -0.415 0.000 2.849 19 T HA 0.097 4.450 4.350 0.004 0.000 0.284 19 T C 0.684 175.129 174.700 -0.424 0.000 1.004 19 T CA -0.878 61.042 62.100 -0.301 0.000 1.021 19 T CB 1.625 70.387 68.868 -0.178 0.000 1.013 19 T HN 0.312 nan 8.240 nan 0.000 0.527 20 V N 3.504 123.297 119.914 -0.203 0.000 2.584 20 V HA 0.180 4.303 4.120 0.004 0.000 0.303 20 V C -2.058 173.909 176.094 -0.212 0.000 1.035 20 V CA -1.308 60.901 62.300 -0.153 0.000 1.172 20 V CB -0.182 31.645 31.823 0.006 0.000 0.896 20 V HN 0.841 nan 8.190 nan 0.000 0.486 21 P HA 0.152 nan 4.420 nan 0.000 0.269 21 P C 0.458 177.637 177.300 -0.201 0.000 1.215 21 P CA -0.140 62.842 63.100 -0.196 0.000 0.780 21 P CB 0.472 32.111 31.700 -0.100 0.000 0.898 22 K N 1.789 122.149 120.400 -0.068 0.000 2.057 22 K HA -0.123 4.199 4.320 0.004 0.000 0.207 22 K C 1.958 178.554 176.600 -0.008 0.000 1.049 22 K CA 1.557 57.832 56.287 -0.019 0.000 0.931 22 K CB -0.365 32.161 32.500 0.043 0.000 0.714 22 K HN 0.716 nan 8.250 nan 0.000 0.440 23 W N 0.451 121.780 121.300 0.049 0.000 2.350 23 W HA -0.221 4.442 4.660 0.004 0.000 0.289 23 W C 1.497 178.035 176.519 0.031 0.000 1.215 23 W CA 0.426 57.796 57.345 0.041 0.000 1.236 23 W CB -0.990 28.496 29.460 0.044 0.000 1.130 23 W HN -0.054 nan 8.180 nan 0.000 0.541 24 F N 3.181 122.362 119.950 -1.282 0.000 2.163 24 F HA -0.159 4.370 4.527 0.004 0.000 0.297 24 F C 2.051 177.510 175.800 -0.569 0.000 1.094 24 F CA 2.376 59.559 58.000 -1.362 0.000 1.290 24 F CB -0.495 37.606 39.000 -1.498 0.000 1.017 24 F HN -0.267 nan 8.300 nan 0.000 0.483 25 D N 0.271 120.529 120.400 -0.236 0.000 2.178 25 D HA -0.168 4.475 4.640 0.004 0.000 0.201 25 D C 1.909 178.134 176.300 -0.124 0.000 0.980 25 D CA 1.317 55.231 54.000 -0.144 0.000 0.842 25 D CB -0.460 40.315 40.800 -0.041 0.000 0.948 25 D HN 0.372 nan 8.370 nan 0.000 0.472 26 K N 0.377 120.739 120.400 -0.063 0.000 2.305 26 K HA 0.206 4.529 4.320 0.004 0.000 0.199 26 K C 2.052 178.710 176.600 0.097 0.000 1.047 26 K CA 0.538 56.849 56.287 0.040 0.000 0.976 26 K CB 0.239 32.793 32.500 0.090 0.000 0.765 26 K HN 0.028 nan 8.250 nan 0.000 0.474 27 A N 1.886 124.732 122.820 0.042 0.000 1.873 27 A HA -0.191 4.131 4.320 0.004 0.000 0.215 27 A C 0.968 178.708 177.584 0.260 0.000 1.186 27 A CA 1.583 53.729 52.037 0.182 0.000 0.616 27 A CB -0.016 19.103 19.000 0.199 0.000 0.823 27 A HN 0.167 nan 8.150 nan 0.000 0.442 28 K N -3.564 116.868 120.400 0.053 0.000 3.658 28 K HA -0.244 4.078 4.320 0.004 0.000 0.372 28 K C 0.093 176.804 176.600 0.184 0.000 0.598 28 K CA 2.118 58.438 56.287 0.055 0.000 1.635 28 K CB -1.835 30.706 32.500 0.068 0.000 1.178 28 K HN 0.696 nan 8.250 nan 0.000 0.470 29 F N 0.120 120.132 119.950 0.103 0.000 2.562 29 F HA 0.544 5.074 4.527 0.005 0.000 0.319 29 F C 0.097 175.792 175.800 -0.177 0.000 1.154 29 F CA -0.218 57.780 58.000 -0.004 0.000 0.931 29 F CB 2.124 41.163 39.000 0.065 0.000 1.198 29 F HN 0.072 nan 8.300 nan 0.000 0.444 30 G N 6.114 114.379 108.800 -0.891 0.000 2.574 30 G HA2 0.610 4.572 3.960 0.004 0.000 0.299 30 G HA3 0.610 4.572 3.960 0.004 0.000 0.299 30 G C -1.847 172.385 174.900 -1.114 0.000 1.298 30 G CA -0.771 43.398 45.100 -1.552 0.000 0.952 30 G HN 0.506 nan 8.290 nan 0.000 0.477 31 I N 1.266 121.288 120.570 -0.912 0.000 2.362 31 I HA 0.344 4.517 4.170 0.004 0.000 0.289 31 I C -0.857 175.005 176.117 -0.425 0.000 0.994 31 I CA -0.599 60.286 61.300 -0.691 0.000 1.158 31 I CB 1.534 38.949 38.000 -0.975 0.000 1.315 31 I HN 0.213 nan 8.210 nan 0.000 0.451 32 F N 6.888 126.609 119.950 -0.381 0.000 2.375 32 F HA 0.507 5.036 4.527 0.004 0.000 0.333 32 F C 0.286 175.976 175.800 -0.183 0.000 1.104 32 F CA -1.135 56.724 58.000 -0.234 0.000 1.149 32 F CB 1.022 39.951 39.000 -0.118 0.000 1.190 32 F HN 0.187 nan 8.300 nan 0.000 0.533 33 I N 4.546 125.165 120.570 0.082 0.000 2.468 33 I HA 0.152 4.325 4.170 0.004 0.000 0.284 33 I C -1.255 174.853 176.117 -0.014 0.000 1.038 33 I CA -0.639 60.679 61.300 0.029 0.000 1.083 33 I CB 1.496 39.566 38.000 0.118 0.000 1.223 33 I HN 0.398 nan 8.210 nan 0.000 0.443 34 H N 5.180 124.211 119.070 -0.066 0.000 2.685 34 H HA 0.371 4.930 4.556 0.004 0.000 0.286 34 H C -1.412 174.097 175.328 0.303 0.000 1.102 34 H CA -0.043 56.002 56.048 -0.005 0.000 1.254 34 H CB 0.717 30.395 29.762 -0.140 0.000 1.397 34 H HN 0.512 nan 8.280 nan 0.000 0.473 35 W N 3.390 124.736 121.300 0.078 0.000 3.259 35 W HA 0.584 5.249 4.660 0.007 0.000 0.331 35 W C -0.607 175.673 176.519 -0.399 0.000 1.144 35 W CA -0.601 56.709 57.345 -0.057 0.000 1.227 35 W CB 1.633 31.183 29.460 0.151 0.000 1.371 35 W HN 0.708 nan 8.180 nan 0.000 0.491 36 G N 3.327 111.418 108.800 -1.182 0.000 2.341 36 G HA2 0.183 4.146 3.960 0.004 0.000 0.299 36 G HA3 0.183 4.146 3.960 0.004 0.000 0.299 36 G C 0.296 173.977 174.900 -2.033 0.000 1.274 36 G CA -0.151 43.989 45.100 -1.601 0.000 0.853 36 G HN 0.986 nan 8.290 nan 0.000 0.493 37 I N -1.134 118.456 120.570 -1.634 0.000 2.614 37 I HA -0.026 4.146 4.170 0.004 0.000 0.258 37 I C 2.289 177.912 176.117 -0.824 0.000 1.189 37 I CA 1.691 62.234 61.300 -1.261 0.000 1.462 37 I CB -0.523 36.860 38.000 -1.028 0.000 1.092 37 I HN 0.562 nan 8.210 nan 0.000 0.442 38 Y N 1.335 121.392 120.300 -0.404 0.000 2.403 38 Y HA -0.013 4.540 4.550 0.004 0.000 0.291 38 Y C 2.388 178.116 175.900 -0.287 0.000 1.143 38 Y CA 0.844 58.788 58.100 -0.261 0.000 1.257 38 Y CB -1.531 36.943 38.460 0.022 0.000 0.984 38 Y HN 0.085 nan 8.280 nan 0.000 0.550 39 S N 0.329 115.826 115.700 -0.339 0.000 2.423 39 S HA -0.132 4.340 4.470 0.004 0.000 0.231 39 S C 2.090 176.689 174.600 -0.001 0.000 1.014 39 S CA 1.102 59.302 58.200 -0.001 0.000 0.965 39 S CB -0.626 62.636 63.200 0.104 0.000 0.785 39 S HN 0.385 nan 8.310 nan 0.000 0.495 40 V N 3.151 122.919 119.914 -0.244 0.000 2.237 40 V HA -0.127 3.995 4.120 0.004 0.000 0.245 40 V C -0.215 175.761 176.094 -0.196 0.000 1.046 40 V CA 1.815 64.013 62.300 -0.171 0.000 1.007 40 V CB -1.756 29.947 31.823 -0.200 0.000 0.638 40 V HN 0.393 nan 8.190 nan 0.000 0.445 41 P HA -0.010 nan 4.420 nan 0.000 0.220 41 P C 1.179 178.529 177.300 0.083 0.000 1.152 41 P CA 1.604 64.538 63.100 -0.276 0.000 0.812 41 P CB -0.301 30.836 31.700 -0.939 0.000 0.792 42 G N 0.148 108.958 108.800 0.018 0.000 2.369 42 G HA2 -0.207 3.755 3.960 0.004 0.000 0.286 42 G HA3 -0.207 3.755 3.960 0.004 0.000 0.286 42 G C -0.779 174.143 174.900 0.037 0.000 0.938 42 G CA 0.188 45.354 45.100 0.109 0.000 1.271 42 G HN 0.421 nan 8.290 nan 0.000 0.488 43 W N 0.276 121.554 121.300 -0.036 0.000 3.274 43 W HA 0.676 5.338 4.660 0.004 0.000 0.327 43 W C -0.306 176.196 176.519 -0.028 0.000 1.172 43 W CA 0.056 57.316 57.345 -0.142 0.000 1.217 43 W CB 1.534 30.763 29.460 -0.384 0.000 1.376 43 W HN 0.843 nan 8.180 nan 0.000 0.507 44 A N 2.139 124.527 122.820 -0.720 0.000 2.588 44 A HA 0.792 5.114 4.320 0.004 0.000 0.290 44 A C -0.402 176.452 177.584 -1.216 0.000 1.136 44 A CA -0.684 50.946 52.037 -0.678 0.000 0.681 44 A CB 0.937 19.755 19.000 -0.303 0.000 1.282 44 A HN 0.488 nan 8.150 nan 0.000 0.421 45 T N 1.098 115.205 114.554 -0.744 0.000 2.788 45 T HA 0.550 4.902 4.350 0.004 0.000 0.287 45 T C -2.203 172.251 174.700 -0.411 0.000 1.007 45 T CA -0.901 60.860 62.100 -0.564 0.000 1.005 45 T CB -0.192 68.525 68.868 -0.253 0.000 1.012 45 T HN 0.479 nan 8.240 nan 0.000 0.530 57 A N 1.008 123.973 122.820 0.242 0.000 2.840 57 A HA 0.077 4.399 4.320 0.004 0.000 0.269 57 A C 1.314 179.083 177.584 0.308 0.000 1.439 57 A CA -0.399 51.854 52.037 0.359 0.000 1.083 57 A CB -1.115 17.977 19.000 0.153 0.000 1.019 57 A HN 0.562 nan 8.150 nan 0.000 0.607 58 W N -0.006 121.279 121.300 -0.026 0.000 2.331 58 W HA -0.246 4.416 4.660 0.003 0.000 0.291 58 W C 0.298 176.552 176.519 -0.442 0.000 1.214 58 W CA 1.675 58.831 57.345 -0.315 0.000 1.228 58 W CB -0.286 28.845 29.460 -0.548 0.000 1.135 58 W HN 0.551 nan 8.180 nan 0.000 0.537 59 F N -0.967 119.001 119.950 0.030 0.000 2.512 59 F HA 0.004 4.533 4.527 0.004 0.000 0.296 59 F C 1.983 177.601 175.800 -0.303 0.000 1.110 59 F CA 0.781 58.654 58.000 -0.212 0.000 1.446 59 F CB -1.128 37.737 39.000 -0.225 0.000 1.092 59 F HN -0.285 nan 8.300 nan 0.000 0.554 60 F N -0.121 119.823 119.950 -0.010 0.000 2.206 60 F HA -0.044 4.486 4.527 0.005 0.000 0.298 60 F C 1.346 177.094 175.800 -0.086 0.000 1.090 60 F CA 0.996 58.968 58.000 -0.047 0.000 1.323 60 F CB -0.332 38.648 39.000 -0.033 0.000 1.028 60 F HN -0.113 nan 8.300 nan 0.000 0.492 61 Q N 0.825 120.632 119.800 0.012 0.000 2.769 61 Q HA 0.129 4.471 4.340 0.004 0.000 0.375 61 Q C -0.785 174.977 176.000 -0.396 0.000 0.996 61 Q CA -0.346 55.380 55.803 -0.127 0.000 1.042 61 Q CB 0.171 28.854 28.738 -0.090 0.000 1.329 61 Q HN 0.071 nan 8.270 nan 0.000 0.427 62 N N 3.016 121.454 118.700 -0.437 0.000 2.420 62 N HA 0.080 4.822 4.740 0.004 0.000 0.262 62 N C -1.665 173.508 175.510 -0.563 0.000 1.144 62 N CA -1.471 51.142 53.050 -0.729 0.000 0.952 62 N CB 1.166 39.359 38.487 -0.489 0.000 1.081 62 N HN 0.190 nan 8.380 nan 0.000 0.480 63 P HA 0.006 nan 4.420 nan 0.000 0.255 63 P C -0.346 176.900 177.300 -0.090 0.000 1.248 63 P CA 0.402 63.256 63.100 -0.411 0.000 0.807 63 P CB 0.069 31.500 31.700 -0.447 0.000 1.150 64 Y N 0.443 120.558 120.300 -0.308 0.000 2.504 64 Y HA 0.327 4.879 4.550 0.004 0.000 0.351 64 Y C 1.867 177.783 175.900 0.026 0.000 0.988 64 Y CA -1.095 56.970 58.100 -0.058 0.000 1.239 64 Y CB 0.970 39.467 38.460 0.062 0.000 1.128 64 Y HN -0.038 nan 8.280 nan 0.000 0.525 65 A N 2.738 125.632 122.820 0.123 0.000 2.015 65 A HA -0.176 4.146 4.320 0.004 0.000 0.219 65 A C 1.755 179.422 177.584 0.139 0.000 1.163 65 A CA 1.146 53.265 52.037 0.137 0.000 0.646 65 A CB -0.228 18.812 19.000 0.066 0.000 0.806 65 A HN 0.835 nan 8.150 nan 0.000 0.448 66 E N -0.959 119.176 120.200 -0.109 0.000 2.219 66 E HA -0.234 4.119 4.350 0.004 0.000 0.198 66 E C 0.910 177.390 176.600 -0.199 0.000 0.998 66 E CA 1.214 57.176 56.400 -0.731 0.000 0.818 66 E CB -0.452 28.561 29.700 -1.145 0.000 0.741 66 E HN 0.866 nan 8.360 nan 0.000 0.477 67 W N -0.095 121.251 121.300 0.077 0.000 3.405 67 W HA 0.189 4.853 4.660 0.006 0.000 0.300 67 W C 1.244 177.899 176.519 0.225 0.000 1.286 67 W CA -0.546 56.998 57.345 0.331 0.000 1.762 67 W CB -0.605 29.062 29.460 0.344 0.000 1.087 67 W HN 0.114 nan 8.180 nan 0.000 0.703 68 Y N 1.503 121.954 120.300 0.253 0.000 2.102 68 Y HA -0.413 4.139 4.550 0.004 0.000 0.280 68 Y C 2.533 178.467 175.900 0.057 0.000 1.178 68 Y CA 2.633 60.863 58.100 0.216 0.000 1.146 68 Y CB -0.264 38.380 38.460 0.307 0.000 0.968 68 Y HN 0.111 nan 8.280 nan 0.000 0.504 69 E N -0.257 119.959 120.200 0.026 0.000 2.085 69 E HA -0.301 4.051 4.350 0.004 0.000 0.194 69 E C 2.028 178.392 176.600 -0.394 0.000 0.994 69 E CA 1.530 57.672 56.400 -0.430 0.000 0.801 69 E CB -0.366 28.773 29.700 -0.934 0.000 0.743 69 E HN 0.542 nan 8.360 nan 0.000 0.453 70 N N -0.171 118.187 118.700 -0.570 0.000 2.043 70 N HA -0.142 4.601 4.740 0.004 0.000 0.193 70 N C 1.782 177.136 175.510 -0.261 0.000 1.037 70 N CA 2.020 54.692 53.050 -0.630 0.000 0.851 70 N CB -0.156 38.002 38.487 -0.549 0.000 1.027 70 N HN 0.018 nan 8.380 nan 0.000 0.422 71 S N -0.009 115.633 115.700 -0.097 0.000 2.383 71 S HA -0.129 4.343 4.470 0.004 0.000 0.229 71 S C 1.738 176.289 174.600 -0.082 0.000 1.030 71 S CA 0.858 59.009 58.200 -0.081 0.000 1.002 71 S CB -0.437 62.741 63.200 -0.038 0.000 0.829 71 S HN 0.350 nan 8.310 nan 0.000 0.467 72 L N 1.879 123.038 121.223 -0.107 0.000 2.093 72 L HA 0.052 4.394 4.340 0.004 0.000 0.208 72 L C 2.092 179.013 176.870 0.084 0.000 1.085 72 L CA 1.616 56.459 54.840 0.005 0.000 0.755 72 L CB -0.400 41.639 42.059 -0.034 0.000 0.904 72 L HN 0.089 nan 8.230 nan 0.000 0.435 73 R N -0.623 119.838 120.500 -0.065 0.000 2.237 73 R HA 0.067 4.409 4.340 0.004 0.000 0.219 73 R C 0.385 176.607 176.300 -0.131 0.000 1.080 73 R CA 0.459 56.502 56.100 -0.095 0.000 0.995 73 R CB -0.301 29.878 30.300 -0.202 0.000 0.875 73 R HN 0.323 nan 8.270 nan 0.000 0.462 74 I N 2.442 122.919 120.570 -0.155 0.000 2.260 74 I HA 0.040 4.213 4.170 0.004 0.000 0.297 74 I C -0.091 175.925 176.117 -0.167 0.000 1.143 74 I CA -0.098 61.084 61.300 -0.196 0.000 1.271 74 I CB 0.545 38.364 38.000 -0.301 0.000 1.461 74 I HN -0.114 nan 8.210 nan 0.000 0.530 75 K N 5.398 125.624 120.400 -0.290 0.000 2.436 75 K HA 0.089 4.411 4.320 0.004 0.000 0.275 75 K C 0.529 176.827 176.600 -0.503 0.000 0.999 75 K CA 0.243 56.123 56.287 -0.679 0.000 0.980 75 K CB 0.464 32.509 32.500 -0.758 0.000 0.919 75 K HN 0.487 nan 8.250 nan 0.000 0.484 76 E N -0.792 119.044 120.200 -0.607 0.000 4.155 76 E HA -0.203 4.150 4.350 0.004 0.000 0.367 76 E C -0.325 176.324 176.600 0.083 0.000 0.631 76 E CA 1.121 57.417 56.400 -0.174 0.000 1.351 76 E CB -1.066 28.539 29.700 -0.160 0.000 1.759 76 E HN 0.776 nan 8.360 nan 0.000 0.401 77 S N -0.186 115.585 115.700 0.118 0.000 2.580 77 S HA 0.210 4.682 4.470 0.004 0.000 0.266 77 S C -1.560 173.181 174.600 0.235 0.000 1.354 77 S CA -0.492 57.814 58.200 0.176 0.000 1.008 77 S CB 0.840 64.113 63.200 0.122 0.000 0.898 77 S HN -0.159 nan 8.310 nan 0.000 0.555 78 P HA -0.035 nan 4.420 nan 0.000 0.218 78 P C 1.355 178.856 177.300 0.335 0.000 1.148 78 P CA 1.327 64.608 63.100 0.302 0.000 0.822 78 P CB -0.316 31.576 31.700 0.321 0.000 0.784 79 T N -2.225 112.513 114.554 0.305 0.000 2.857 79 T HA -0.146 4.206 4.350 0.004 0.000 0.266 79 T C 1.401 176.146 174.700 0.075 0.000 1.048 79 T CA 0.872 63.075 62.100 0.172 0.000 1.139 79 T CB -0.903 67.960 68.868 -0.009 0.000 0.874 79 T HN 0.183 nan 8.240 nan 0.000 0.455 80 W N 1.970 123.262 121.300 -0.013 0.000 2.355 80 W HA -0.101 4.561 4.660 0.003 0.000 0.309 80 W C 2.307 178.870 176.519 0.073 0.000 1.206 80 W CA 1.343 58.707 57.345 0.032 0.000 1.284 80 W CB -0.102 29.369 29.460 0.018 0.000 1.145 80 W HN 0.224 nan 8.180 nan 0.000 0.502 81 E N -1.400 118.992 120.200 0.319 0.000 2.150 81 E HA -0.282 4.071 4.350 0.004 0.000 0.193 81 E C 1.988 178.531 176.600 -0.095 0.000 0.985 81 E CA 1.506 57.998 56.400 0.152 0.000 0.814 81 E CB -0.624 29.218 29.700 0.237 0.000 0.752 81 E HN 0.465 nan 8.360 nan 0.000 0.466 82 Y N -0.617 119.509 120.300 -0.289 0.000 2.314 82 Y HA -0.168 4.384 4.550 0.004 0.000 0.293 82 Y C 2.119 177.818 175.900 -0.335 0.000 1.129 82 Y CA 2.125 59.901 58.100 -0.541 0.000 1.201 82 Y CB -0.264 37.394 38.460 -1.337 0.000 0.999 82 Y HN 0.206 nan 8.280 nan 0.000 0.541 83 H N -0.875 118.033 119.070 -0.270 0.000 2.395 83 H HA -0.065 4.493 4.556 0.003 0.000 0.299 83 H C 2.008 177.152 175.328 -0.306 0.000 1.070 83 H CA 1.990 57.978 56.048 -0.099 0.000 1.356 83 H CB -0.272 29.546 29.762 0.093 0.000 1.401 83 H HN 0.199 nan 8.280 nan 0.000 0.524 84 V N 1.032 120.677 119.914 -0.448 0.000 2.759 84 V HA -0.173 3.950 4.120 0.004 0.000 0.256 84 V C 2.347 178.191 176.094 -0.417 0.000 1.080 84 V CA 1.948 63.947 62.300 -0.502 0.000 1.101 84 V CB -0.410 30.972 31.823 -0.735 0.000 0.698 84 V HN 0.478 nan 8.190 nan 0.000 0.477 85 K N 0.131 120.252 120.400 -0.465 0.000 2.029 85 K HA -0.113 4.209 4.320 0.004 0.000 0.205 85 K C 2.119 178.389 176.600 -0.550 0.000 1.042 85 K CA 1.800 57.824 56.287 -0.437 0.000 0.949 85 K CB -0.338 31.908 32.500 -0.423 0.000 0.740 85 K HN 0.385 nan 8.250 nan 0.000 0.442 86 T N -0.203 113.854 114.554 -0.828 0.000 2.812 86 T HA -0.063 4.289 4.350 0.004 0.000 0.264 86 T C 1.191 175.196 174.700 -1.159 0.000 1.042 86 T CA 1.346 62.788 62.100 -1.096 0.000 1.140 86 T CB -0.207 67.701 68.868 -1.599 0.000 0.870 86 T HN 0.339 nan 8.240 nan 0.000 0.445 87 Y N 0.400 120.333 120.300 -0.612 0.000 2.444 87 Y HA 0.470 5.023 4.550 0.005 0.000 0.252 87 Y C 1.438 177.066 175.900 -0.453 0.000 1.091 87 Y CA -0.110 57.575 58.100 -0.692 0.000 1.276 87 Y CB 0.625 38.340 38.460 -1.241 0.000 1.170 87 Y HN 0.373 nan 8.280 nan 0.000 0.517 88 G N 1.589 110.197 108.800 -0.320 0.000 2.699 88 G HA2 -0.214 3.749 3.960 0.004 0.000 0.686 88 G HA3 -0.214 3.749 3.960 0.004 0.000 0.686 88 G C 0.374 175.215 174.900 -0.098 0.000 1.301 88 G CA -0.154 44.840 45.100 -0.176 0.000 0.816 88 G HN 0.384 nan 8.290 nan 0.000 0.595 89 E N -0.275 119.890 120.200 -0.059 0.000 2.274 89 E HA -0.056 4.296 4.350 0.004 0.000 0.194 89 E C 1.300 177.964 176.600 0.107 0.000 0.996 89 E CA 0.934 57.336 56.400 0.004 0.000 0.840 89 E CB 0.010 29.723 29.700 0.022 0.000 0.772 89 E HN 0.412 nan 8.360 nan 0.000 0.491 90 N N 0.447 119.203 118.700 0.094 0.000 2.322 90 N HA 0.031 4.774 4.740 0.004 0.000 0.194 90 N C -0.744 174.826 175.510 0.101 0.000 1.126 90 N CA 0.028 53.130 53.050 0.086 0.000 0.845 90 N CB 0.106 38.621 38.487 0.046 0.000 0.976 90 N HN 0.100 nan 8.380 nan 0.000 0.475 91 F N 2.989 122.951 119.950 0.019 0.000 2.434 91 F HA 0.095 4.627 4.527 0.007 0.000 0.358 91 F C 0.656 176.498 175.800 0.071 0.000 1.136 91 F CA -0.620 57.372 58.000 -0.014 0.000 1.157 91 F CB 0.385 39.325 39.000 -0.100 0.000 1.167 91 F HN -0.187 nan 8.300 nan 0.000 0.539 92 E N 4.798 124.874 120.200 -0.206 0.000 2.398 92 E HA -0.145 4.208 4.350 0.004 0.000 0.263 92 E C 0.646 177.190 176.600 -0.094 0.000 1.046 92 E CA 0.076 56.422 56.400 -0.091 0.000 0.908 92 E CB 0.503 30.118 29.700 -0.141 0.000 0.963 92 E HN 0.800 nan 8.360 nan 0.000 0.431 93 Y N 2.673 122.993 120.300 0.033 0.000 2.193 93 Y HA -0.277 4.275 4.550 0.003 0.000 0.285 93 Y C 2.061 178.049 175.900 0.146 0.000 1.166 93 Y CA 2.374 60.599 58.100 0.209 0.000 1.181 93 Y CB 0.156 38.787 38.460 0.285 0.000 0.976 93 Y HN 0.676 nan 8.280 nan 0.000 0.520 94 E N -0.193 120.019 120.200 0.019 0.000 2.265 94 E HA -0.198 4.154 4.350 0.004 0.000 0.196 94 E C 1.824 178.333 176.600 -0.152 0.000 0.996 94 E CA 0.854 57.251 56.400 -0.005 0.000 0.832 94 E CB 0.060 29.735 29.700 -0.042 0.000 0.756 94 E HN 0.313 nan 8.360 nan 0.000 0.491 95 K N -0.207 119.923 120.400 -0.449 0.000 2.283 95 K HA -0.104 4.219 4.320 0.004 0.000 0.202 95 K C 1.611 177.979 176.600 -0.387 0.000 1.048 95 K CA 0.655 56.579 56.287 -0.605 0.000 0.948 95 K CB -0.260 31.434 32.500 -1.342 0.000 0.742 95 K HN 0.279 nan 8.250 nan 0.000 0.458 96 F N 1.244 121.062 119.950 -0.220 0.000 2.307 96 F HA -0.218 4.312 4.527 0.004 0.000 0.301 96 F C 2.306 177.926 175.800 -0.300 0.000 1.076 96 F CA 0.578 58.458 58.000 -0.200 0.000 1.383 96 F CB -0.256 38.490 39.000 -0.423 0.000 1.055 96 F HN 0.031 nan 8.300 nan 0.000 0.526 97 A N -0.141 122.553 122.820 -0.211 0.000 1.972 97 A HA -0.190 4.132 4.320 0.004 0.000 0.219 97 A C 1.884 179.406 177.584 -0.105 0.000 1.169 97 A CA 1.938 53.766 52.037 -0.349 0.000 0.635 97 A CB -0.527 18.259 19.000 -0.357 0.000 0.810 97 A HN 0.250 nan 8.150 nan 0.000 0.446 98 D N -0.558 119.815 120.400 -0.044 0.000 2.234 98 D HA -0.020 4.623 4.640 0.004 0.000 0.205 98 D C 1.476 177.792 176.300 0.028 0.000 0.962 98 D CA 0.730 54.727 54.000 -0.005 0.000 0.855 98 D CB -0.066 40.722 40.800 -0.019 0.000 0.951 98 D HN 0.320 nan 8.370 nan 0.000 0.500 99 L N -0.136 121.130 121.223 0.072 0.000 2.418 99 L HA 0.057 4.399 4.340 0.004 0.000 0.218 99 L C 0.924 177.867 176.870 0.122 0.000 1.125 99 L CA 0.332 55.241 54.840 0.114 0.000 0.835 99 L CB -0.416 41.755 42.059 0.188 0.000 0.953 99 L HN -0.040 nan 8.230 nan 0.000 0.454 100 F N 0.613 120.498 119.950 -0.110 0.000 2.652 100 F HA 0.048 4.576 4.527 0.002 0.000 0.352 100 F C 1.347 177.062 175.800 -0.142 0.000 1.259 100 F CA -0.238 57.653 58.000 -0.182 0.000 1.249 100 F CB 0.092 38.867 39.000 -0.375 0.000 1.628 100 F HN 0.093 nan 8.300 nan 0.000 0.654 101 T N 1.068 115.495 114.554 -0.212 0.000 3.060 101 T HA 0.247 4.599 4.350 0.004 0.000 0.249 101 T C 1.285 175.821 174.700 -0.274 0.000 1.079 101 T CA 0.307 62.272 62.100 -0.225 0.000 1.013 101 T CB 0.200 69.023 68.868 -0.075 0.000 0.975 101 T HN 0.881 nan 8.240 nan 0.000 0.518 102 A N 1.176 123.806 122.820 -0.315 0.000 2.748 102 A HA -0.242 4.081 4.320 0.004 0.000 0.297 102 A C 1.188 178.799 177.584 0.046 0.000 1.508 102 A CA 1.313 53.262 52.037 -0.146 0.000 0.799 102 A CB -2.439 16.310 19.000 -0.419 0.000 1.011 102 A HN 0.542 nan 8.150 nan 0.000 0.500 103 E N -0.156 120.066 120.200 0.037 0.000 2.347 103 E HA 0.005 4.357 4.350 0.004 0.000 0.196 103 E C 1.489 178.134 176.600 0.075 0.000 1.008 103 E CA 1.532 57.961 56.400 0.050 0.000 0.852 103 E CB -0.057 29.660 29.700 0.028 0.000 0.783 103 E HN 0.779 nan 8.360 nan 0.000 0.505 104 K N -0.889 119.574 120.400 0.105 0.000 2.437 104 K HA 0.058 4.381 4.320 0.004 0.000 0.205 104 K C -0.501 176.170 176.600 0.118 0.000 1.026 104 K CA -0.461 55.881 56.287 0.091 0.000 1.153 104 K CB 0.176 32.727 32.500 0.085 0.000 0.863 104 K HN 0.057 nan 8.250 nan 0.000 0.502 105 W N 2.950 124.190 121.300 -0.099 0.000 2.304 105 W HA 0.068 4.731 4.660 0.004 0.000 0.313 105 W C -0.451 175.904 176.519 -0.272 0.000 1.323 105 W CA -0.434 56.762 57.345 -0.248 0.000 1.223 105 W CB 0.520 29.853 29.460 -0.211 0.000 1.237 105 W HN -0.012 nan 8.180 nan 0.000 0.535 106 D N 8.901 128.878 120.400 -0.705 0.000 2.420 106 D HA 0.223 4.866 4.640 0.004 0.000 0.255 106 D C -1.439 174.231 176.300 -1.050 0.000 1.185 106 D CA -2.151 51.431 54.000 -0.697 0.000 0.904 106 D CB 1.865 42.464 40.800 -0.335 0.000 1.102 106 D HN 0.129 nan 8.370 nan 0.000 0.534 107 P HA -0.189 nan 4.420 nan 0.000 0.218 107 P C 1.272 178.264 177.300 -0.514 0.000 1.148 107 P CA 0.885 63.270 63.100 -1.192 0.000 0.822 107 P CB 0.684 31.691 31.700 -1.155 0.000 0.784 108 Q N 0.529 120.087 119.800 -0.403 0.000 2.124 108 Q HA -0.151 4.192 4.340 0.004 0.000 0.202 108 Q C 2.247 178.140 176.000 -0.177 0.000 0.977 108 Q CA 1.610 57.277 55.803 -0.227 0.000 0.850 108 Q CB -0.718 27.910 28.738 -0.185 0.000 0.901 108 Q HN 0.338 nan 8.270 nan 0.000 0.429 109 E N -1.399 118.686 120.200 -0.191 0.000 2.051 109 E HA -0.194 4.158 4.350 0.004 0.000 0.192 109 E C 1.532 178.076 176.600 -0.093 0.000 0.991 109 E CA 1.051 57.384 56.400 -0.111 0.000 0.799 109 E CB -0.195 29.463 29.700 -0.070 0.000 0.748 109 E HN 0.416 nan 8.360 nan 0.000 0.449 110 W N 0.680 121.714 121.300 -0.445 0.000 2.317 110 W HA -0.184 4.479 4.660 0.004 0.000 0.318 110 W C 2.525 178.442 176.519 -1.004 0.000 1.227 110 W CA 1.304 58.205 57.345 -0.740 0.000 1.269 110 W CB -1.156 28.011 29.460 -0.489 0.000 1.155 110 W HN 0.119 nan 8.180 nan 0.000 0.484 111 A N -0.266 122.421 122.820 -0.223 0.000 1.877 111 A HA -0.260 4.062 4.320 0.004 0.000 0.216 111 A C 1.809 179.337 177.584 -0.094 0.000 1.186 111 A CA 2.297 54.288 52.037 -0.076 0.000 0.620 111 A CB -1.167 17.842 19.000 0.015 0.000 0.822 111 A HN 0.280 nan 8.150 nan 0.000 0.443 112 D N -0.663 119.669 120.400 -0.113 0.000 2.149 112 D HA -0.155 4.487 4.640 0.004 0.000 0.198 112 D C 1.762 178.018 176.300 -0.074 0.000 0.990 112 D CA 1.364 55.322 54.000 -0.069 0.000 0.839 112 D CB -0.194 40.566 40.800 -0.067 0.000 0.948 112 D HN 0.283 nan 8.370 nan 0.000 0.460 113 L N -0.577 120.535 121.223 -0.184 0.000 2.046 113 L HA -0.028 4.314 4.340 0.004 0.000 0.208 113 L C 2.012 178.885 176.870 0.005 0.000 1.077 113 L CA 1.593 56.343 54.840 -0.149 0.000 0.747 113 L CB -0.722 41.168 42.059 -0.281 0.000 0.896 113 L HN 0.131 nan 8.230 nan 0.000 0.432 114 F N -0.249 119.705 119.950 0.006 0.000 2.186 114 F HA -0.171 4.358 4.527 0.003 0.000 0.299 114 F C 2.573 178.379 175.800 0.009 0.000 1.090 114 F CA 0.970 58.960 58.000 -0.016 0.000 1.307 114 F CB -0.362 38.620 39.000 -0.030 0.000 1.019 114 F HN 0.072 nan 8.300 nan 0.000 0.489 115 K N 1.387 121.897 120.400 0.183 0.000 2.032 115 K HA -0.213 4.109 4.320 0.004 0.000 0.209 115 K C 1.866 178.542 176.600 0.127 0.000 1.048 115 K CA 1.622 57.982 56.287 0.123 0.000 0.927 115 K CB -0.090 32.454 32.500 0.074 0.000 0.712 115 K HN 0.150 nan 8.250 nan 0.000 0.441 116 K N -0.251 120.215 120.400 0.110 0.000 2.211 116 K HA -0.041 4.282 4.320 0.004 0.000 0.203 116 K C 1.959 178.658 176.600 0.165 0.000 1.050 116 K CA 0.868 57.221 56.287 0.111 0.000 0.945 116 K CB 0.002 32.545 32.500 0.072 0.000 0.732 116 K HN 0.212 nan 8.250 nan 0.000 0.451 117 A N 0.583 123.529 122.820 0.210 0.000 2.067 117 A HA 0.007 4.330 4.320 0.004 0.000 0.219 117 A C 1.561 179.406 177.584 0.435 0.000 1.158 117 A CA 1.407 53.625 52.037 0.302 0.000 0.661 117 A CB -0.484 18.719 19.000 0.339 0.000 0.801 117 A HN 0.442 nan 8.150 nan 0.000 0.452 118 G N -2.646 106.373 108.800 0.367 0.000 2.144 118 G HA2 0.167 4.130 3.960 0.004 0.000 0.218 118 G HA3 0.167 4.130 3.960 0.004 0.000 0.218 118 G C 0.324 175.523 174.900 0.499 0.000 0.988 118 G CA 0.252 45.624 45.100 0.453 0.000 0.659 118 G HN 1.537 nan 8.290 nan 0.000 0.522 119 A N -0.265 122.663 122.820 0.180 0.000 2.407 119 A HA 0.714 5.037 4.320 0.004 0.000 0.248 119 A C 1.248 178.822 177.584 -0.017 0.000 1.082 119 A CA 0.547 52.446 52.037 -0.229 0.000 0.785 119 A CB 0.512 19.176 19.000 -0.560 0.000 1.020 119 A HN 0.147 nan 8.150 nan 0.000 0.489 120 K N -0.082 120.333 120.400 0.025 0.000 2.391 120 K HA 0.162 4.484 4.320 0.004 0.000 0.197 120 K C -0.631 176.139 176.600 0.284 0.000 1.087 120 K CA 0.734 57.120 56.287 0.165 0.000 1.012 120 K CB 0.299 32.950 32.500 0.252 0.000 0.925 120 K HN 0.819 nan 8.250 nan 0.000 0.547 121 Y N -2.568 117.744 120.300 0.020 0.000 2.562 121 Y HA 0.697 5.249 4.550 0.004 0.000 0.345 121 Y C -0.688 175.197 175.900 -0.025 0.000 1.045 121 Y CA -1.564 56.571 58.100 0.058 0.000 1.028 121 Y CB 1.436 40.025 38.460 0.215 0.000 1.297 121 Y HN -0.361 nan 8.280 nan 0.000 0.463 122 V N 3.988 123.971 119.914 0.115 0.000 2.638 122 V HA 0.489 4.611 4.120 0.004 0.000 0.306 122 V C -0.660 175.434 176.094 -0.001 0.000 1.052 122 V CA -0.794 61.494 62.300 -0.020 0.000 0.885 122 V CB 1.863 33.778 31.823 0.153 0.000 0.999 122 V HN 0.742 nan 8.190 nan 0.000 0.424 123 I N 6.846 127.397 120.570 -0.033 0.000 2.493 123 I HA 0.392 4.564 4.170 0.004 0.000 0.279 123 I C -2.683 173.515 176.117 0.134 0.000 1.045 123 I CA -1.615 59.688 61.300 0.005 0.000 1.106 123 I CB 2.704 40.762 38.000 0.096 0.000 1.216 123 I HN 0.417 nan 8.210 nan 0.000 0.459 124 P HA 0.191 nan 4.420 nan 0.000 0.284 124 P C -0.268 177.107 177.300 0.126 0.000 1.258 124 P CA -0.358 62.854 63.100 0.186 0.000 0.824 124 P CB 1.094 33.015 31.700 0.368 0.000 1.038 125 T N -1.538 112.985 114.554 -0.052 0.000 2.754 125 T HA 0.085 4.437 4.350 0.004 0.000 0.282 125 T C 1.445 176.268 174.700 0.204 0.000 0.923 125 T CA 0.118 62.179 62.100 -0.064 0.000 1.164 125 T CB -0.925 67.709 68.868 -0.390 0.000 0.873 125 T HN 0.552 nan 8.240 nan 0.000 0.537 126 T N -0.087 114.665 114.554 0.330 0.000 2.942 126 T HA 0.089 4.442 4.350 0.004 0.000 0.265 126 T C 0.578 175.588 174.700 0.516 0.000 1.062 126 T CA 0.287 62.618 62.100 0.385 0.000 1.139 126 T CB -0.000 69.005 68.868 0.228 0.000 0.883 126 T HN 0.679 nan 8.240 nan 0.000 0.468 127 K N 0.458 121.114 120.400 0.427 0.000 2.616 127 K HA 0.192 4.514 4.320 0.004 0.000 0.255 127 K C -1.357 175.344 176.600 0.167 0.000 0.995 127 K CA -0.667 55.788 56.287 0.280 0.000 0.860 127 K CB 1.408 34.063 32.500 0.259 0.000 1.264 127 K HN 0.294 nan 8.250 nan 0.000 0.451 128 H N 1.797 120.923 119.070 0.093 0.000 2.584 128 H HA 0.199 4.757 4.556 0.003 0.000 0.299 128 H C 0.783 175.993 175.328 -0.196 0.000 1.548 128 H CA 0.179 56.191 56.048 -0.061 0.000 1.544 128 H CB 0.930 30.592 29.762 -0.167 0.000 1.732 128 H HN 0.671 nan 8.280 nan 0.000 0.813 129 H N 0.083 118.878 119.070 -0.459 0.000 2.456 129 H HA -0.117 4.441 4.556 0.003 0.000 0.296 129 H C 1.409 176.153 175.328 -0.973 0.000 1.079 129 H CA 1.317 56.705 56.048 -1.101 0.000 1.322 129 H CB -0.363 28.133 29.762 -2.111 0.000 1.388 129 H HN 0.569 nan 8.280 nan 0.000 0.538 130 D N -0.655 119.631 120.400 -0.190 0.000 2.371 130 D HA 0.007 4.649 4.640 0.004 0.000 0.221 130 D C 1.741 178.302 176.300 0.436 0.000 0.986 130 D CA 0.914 55.096 54.000 0.303 0.000 0.899 130 D CB -0.395 40.773 40.800 0.614 0.000 0.902 130 D HN 0.405 nan 8.370 nan 0.000 0.530 131 G N -0.375 108.611 108.800 0.311 0.000 2.176 131 G HA2 -0.289 3.673 3.960 0.004 0.000 0.253 131 G HA3 -0.289 3.673 3.960 0.004 0.000 0.253 131 G C -0.034 175.183 174.900 0.529 0.000 0.979 131 G CA 0.048 45.398 45.100 0.417 0.000 0.641 131 G HN 0.427 nan 8.290 nan 0.000 0.530 132 F N 2.258 122.381 119.950 0.288 0.000 2.467 132 F HA 0.556 5.085 4.527 0.003 0.000 0.362 132 F C 0.810 176.581 175.800 -0.048 0.000 1.090 132 F CA -0.696 57.222 58.000 -0.136 0.000 1.202 132 F CB 0.522 39.264 39.000 -0.430 0.000 1.113 132 F HN 0.184 nan 8.300 nan 0.000 0.541 133 C N 7.557 126.394 119.300 -0.772 0.000 2.319 133 C HA 0.309 4.771 4.460 0.004 0.000 0.335 133 C C 1.273 175.917 174.990 -0.578 0.000 1.274 133 C CA -0.991 57.740 59.018 -0.478 0.000 1.806 133 C CB 0.603 27.912 27.740 -0.719 0.000 2.329 133 C HN 0.769 nan 8.230 nan 0.000 0.524 134 L N 2.054 123.282 121.223 0.007 0.000 2.645 134 L HA 0.159 4.501 4.340 0.004 0.000 0.234 134 L C 0.146 177.156 176.870 0.233 0.000 1.165 134 L CA 0.453 55.327 54.840 0.057 0.000 0.944 134 L CB -0.816 41.334 42.059 0.152 0.000 1.149 134 L HN 0.884 nan 8.230 nan 0.000 0.446 135 W N -2.256 119.009 121.300 -0.059 0.000 3.017 135 W HA 0.639 5.305 4.660 0.011 0.000 0.341 135 W C 0.486 177.011 176.519 0.010 0.000 1.180 135 W CA -1.258 56.109 57.345 0.038 0.000 1.097 135 W CB 0.704 30.283 29.460 0.199 0.000 1.468 135 W HN -0.132 nan 8.180 nan 0.000 0.584 136 G N 1.787 110.616 108.800 0.049 0.000 3.401 136 G HA2 0.247 4.209 3.960 0.004 0.000 0.251 136 G HA3 0.247 4.209 3.960 0.004 0.000 0.251 136 G C -0.035 174.722 174.900 -0.238 0.000 0.960 136 G CA -0.033 45.003 45.100 -0.107 0.000 1.900 136 G HN 0.576 nan 8.290 nan 0.000 0.645 137 T N -0.253 113.893 114.554 -0.680 0.000 2.940 137 T HA 0.089 4.442 4.350 0.004 0.000 0.309 137 T C 1.579 176.077 174.700 -0.337 0.000 1.056 137 T CA 0.091 61.857 62.100 -0.558 0.000 1.137 137 T CB 0.523 68.852 68.868 -0.898 0.000 0.976 137 T HN 0.451 nan 8.240 nan 0.000 0.547 138 K N 3.031 123.179 120.400 -0.419 0.000 2.486 138 K HA 0.031 4.353 4.320 0.004 0.000 0.194 138 K C 0.662 176.987 176.600 -0.457 0.000 1.033 138 K CA 0.877 56.870 56.287 -0.490 0.000 1.004 138 K CB 0.174 32.292 32.500 -0.636 0.000 0.798 138 K HN 0.715 nan 8.250 nan 0.000 0.495 139 Y N -0.290 120.035 120.300 0.041 0.000 2.458 139 Y HA 0.145 4.696 4.550 0.002 0.000 0.256 139 Y C 0.583 176.645 175.900 0.269 0.000 1.159 139 Y CA -0.434 57.767 58.100 0.169 0.000 1.261 139 Y CB 1.321 39.900 38.460 0.198 0.000 1.119 139 Y HN -0.180 nan 8.280 nan 0.000 0.524 140 T N -0.824 113.867 114.554 0.227 0.000 3.047 140 T HA 0.127 4.479 4.350 0.004 0.000 0.340 140 T C -0.469 174.269 174.700 0.063 0.000 1.421 140 T CA -0.628 61.586 62.100 0.189 0.000 1.090 140 T CB 1.065 70.119 68.868 0.310 0.000 1.292 140 T HN -0.031 nan 8.240 nan 0.000 0.480 141 D N 1.838 122.287 120.400 0.081 0.000 2.347 141 D HA 0.053 4.695 4.640 0.004 0.000 0.215 141 D C 0.538 176.917 176.300 0.131 0.000 0.976 141 D CA 0.461 54.499 54.000 0.063 0.000 0.884 141 D CB -0.006 40.836 40.800 0.069 0.000 0.915 141 D HN 0.406 nan 8.370 nan 0.000 0.526 142 F N 2.887 122.836 119.950 -0.002 0.000 2.679 142 F HA 0.141 4.669 4.527 0.001 0.000 0.351 142 F C 0.225 175.894 175.800 -0.217 0.000 1.279 142 F CA -0.677 57.357 58.000 0.056 0.000 1.227 142 F CB -1.046 38.040 39.000 0.142 0.000 1.623 142 F HN -0.108 nan 8.300 nan 0.000 0.666 143 N N -1.436 116.982 118.700 -0.470 0.000 2.927 143 N HA 0.205 4.948 4.740 0.004 0.000 0.248 143 N C 0.061 175.263 175.510 -0.513 0.000 1.443 143 N CA -0.233 52.283 53.050 -0.890 0.000 0.870 143 N CB 0.687 38.828 38.487 -0.576 0.000 1.444 143 N HN -0.108 nan 8.380 nan 0.000 0.519 144 S N -1.015 114.406 115.700 -0.465 0.000 2.481 144 S HA -0.031 4.441 4.470 0.004 0.000 0.231 144 S C 1.304 175.872 174.600 -0.053 0.000 0.996 144 S CA 0.726 58.891 58.200 -0.058 0.000 0.942 144 S CB -0.423 62.746 63.200 -0.053 0.000 0.768 144 S HN 0.354 nan 8.310 nan 0.000 0.520 145 V N 1.725 121.588 119.914 -0.085 0.000 2.407 145 V HA 0.020 4.143 4.120 0.004 0.000 0.245 145 V C 2.484 178.562 176.094 -0.027 0.000 1.041 145 V CA 1.316 63.592 62.300 -0.041 0.000 1.040 145 V CB -0.360 31.442 31.823 -0.035 0.000 0.671 145 V HN 0.381 nan 8.190 nan 0.000 0.455 146 K N -0.315 120.066 120.400 -0.032 0.000 2.305 146 K HA 0.145 4.467 4.320 0.004 0.000 0.199 146 K C 0.987 177.604 176.600 0.028 0.000 1.047 146 K CA 0.462 56.748 56.287 -0.002 0.000 0.976 146 K CB 0.144 32.644 32.500 -0.001 0.000 0.765 146 K HN 0.318 nan 8.250 nan 0.000 0.474 147 R N -1.052 119.480 120.500 0.053 0.000 2.960 147 R HA 0.369 4.711 4.340 0.004 0.000 0.249 147 R C 0.995 177.333 176.300 0.063 0.000 1.192 147 R CA -0.037 56.115 56.100 0.086 0.000 1.035 147 R CB 0.152 30.555 30.300 0.172 0.000 1.234 147 R HN 0.157 nan 8.270 nan 0.000 0.493 148 G N 1.669 110.491 108.800 0.036 0.000 2.684 148 G HA2 -0.339 3.623 3.960 0.004 0.000 0.358 148 G HA3 -0.339 3.623 3.960 0.004 0.000 0.358 148 G C -1.439 173.404 174.900 -0.095 0.000 1.164 148 G CA 0.889 45.976 45.100 -0.022 0.000 0.935 148 G HN 0.493 nan 8.290 nan 0.000 0.574 149 P HA 0.098 nan 4.420 nan 0.000 0.223 149 P C 0.537 177.776 177.300 -0.102 0.000 1.151 149 P CA 1.432 64.392 63.100 -0.233 0.000 0.787 149 P CB 0.050 31.508 31.700 -0.404 0.000 0.788 150 K N -1.114 119.251 120.400 -0.059 0.000 3.077 150 K HA -0.209 4.114 4.320 0.004 0.000 0.264 150 K C 0.059 176.651 176.600 -0.014 0.000 1.008 150 K CA 0.804 57.076 56.287 -0.025 0.000 0.740 150 K CB -2.015 30.475 32.500 -0.016 0.000 1.273 150 K HN 0.409 nan 8.250 nan 0.000 0.477 151 R N 0.678 121.164 120.500 -0.022 0.000 2.584 151 R HA 0.129 4.472 4.340 0.004 0.000 0.276 151 R C -1.313 175.005 176.300 0.031 0.000 1.046 151 R CA -0.737 55.374 56.100 0.018 0.000 0.906 151 R CB 1.364 31.682 30.300 0.030 0.000 1.215 151 R HN 0.000 nan 8.270 nan 0.000 0.449 152 D N 4.741 125.196 120.400 0.091 0.000 2.367 152 D HA 0.050 4.693 4.640 0.004 0.000 0.255 152 D C 1.022 177.417 176.300 0.160 0.000 1.300 152 D CA 0.142 54.229 54.000 0.145 0.000 0.959 152 D CB 0.626 41.549 40.800 0.205 0.000 1.064 152 D HN 0.514 nan 8.370 nan 0.000 0.509 153 L N 3.023 124.303 121.223 0.095 0.000 2.109 153 L HA -0.124 4.218 4.340 0.004 0.000 0.207 153 L C 2.351 179.357 176.870 0.228 0.000 1.086 153 L CA 0.415 55.303 54.840 0.081 0.000 0.760 153 L CB -0.212 41.719 42.059 -0.213 0.000 0.910 153 L HN 0.300 nan 8.230 nan 0.000 0.437 154 V N 0.269 120.267 119.914 0.139 0.000 2.307 154 V HA -0.170 3.953 4.120 0.004 0.000 0.245 154 V C 2.614 178.550 176.094 -0.264 0.000 1.045 154 V CA 2.032 64.337 62.300 0.009 0.000 1.024 154 V CB -1.133 30.598 31.823 -0.153 0.000 0.651 154 V HN 0.544 nan 8.190 nan 0.000 0.449 155 G N -0.520 108.136 108.800 -0.240 0.000 2.402 155 G HA2 -0.225 3.738 3.960 0.004 0.000 0.216 155 G HA3 -0.225 3.738 3.960 0.004 0.000 0.216 155 G C 1.230 176.111 174.900 -0.031 0.000 1.162 155 G CA 0.949 45.991 45.100 -0.097 0.000 0.777 155 G HN 0.486 nan 8.290 nan 0.000 0.539 156 D N 0.016 120.466 120.400 0.083 0.000 2.117 156 D HA -0.082 4.560 4.640 0.004 0.000 0.197 156 D C 2.343 178.651 176.300 0.014 0.000 0.987 156 D CA 0.456 54.501 54.000 0.074 0.000 0.829 156 D CB -0.281 40.632 40.800 0.188 0.000 0.961 156 D HN 0.225 nan 8.370 nan 0.000 0.460 157 L N 0.650 121.972 121.223 0.165 0.000 2.093 157 L HA 0.007 4.350 4.340 0.004 0.000 0.208 157 L C 2.041 178.836 176.870 -0.124 0.000 1.085 157 L CA 1.522 56.465 54.840 0.172 0.000 0.755 157 L CB -0.769 41.608 42.059 0.530 0.000 0.904 157 L HN -0.028 nan 8.230 nan 0.000 0.435 158 A N -0.393 122.071 122.820 -0.592 0.000 1.877 158 A HA -0.281 4.042 4.320 0.004 0.000 0.216 158 A C 2.444 179.790 177.584 -0.397 0.000 1.186 158 A CA 2.015 53.377 52.037 -1.126 0.000 0.620 158 A CB -0.654 17.504 19.000 -1.404 0.000 0.822 158 A HN 0.505 nan 8.150 nan 0.000 0.443 159 K N -0.309 119.953 120.400 -0.229 0.000 2.032 159 K HA -0.149 4.173 4.320 0.004 0.000 0.209 159 K C 2.123 178.671 176.600 -0.087 0.000 1.048 159 K CA 1.537 57.757 56.287 -0.111 0.000 0.927 159 K CB -0.370 32.087 32.500 -0.072 0.000 0.712 159 K HN 0.361 nan 8.250 nan 0.000 0.441 160 A N 0.452 123.215 122.820 -0.095 0.000 1.898 160 A HA -0.079 4.243 4.320 0.004 0.000 0.216 160 A C 2.251 179.831 177.584 -0.006 0.000 1.181 160 A CA 1.483 53.475 52.037 -0.074 0.000 0.620 160 A CB -0.561 18.361 19.000 -0.129 0.000 0.819 160 A HN 0.192 nan 8.150 nan 0.000 0.442 161 V N 0.183 120.122 119.914 0.043 0.000 2.343 161 V HA -0.253 3.869 4.120 0.004 0.000 0.247 161 V C 2.635 178.785 176.094 0.094 0.000 1.051 161 V CA 2.235 64.622 62.300 0.144 0.000 1.036 161 V CB -0.731 31.268 31.823 0.294 0.000 0.654 161 V HN 0.528 nan 8.190 nan 0.000 0.451 162 R N -0.467 120.057 120.500 0.040 0.000 2.153 162 R HA -0.055 4.287 4.340 0.004 0.000 0.218 162 R C 2.148 178.456 176.300 0.014 0.000 1.072 162 R CA 0.844 56.964 56.100 0.032 0.000 0.990 162 R CB -0.161 30.148 30.300 0.015 0.000 0.889 162 R HN 0.587 nan 8.270 nan 0.000 0.452 163 E N 0.801 120.999 120.200 -0.003 0.000 2.204 163 E HA -0.106 4.246 4.350 0.004 0.000 0.194 163 E C 1.509 178.108 176.600 -0.002 0.000 0.989 163 E CA 1.033 57.427 56.400 -0.010 0.000 0.824 163 E CB 0.088 29.771 29.700 -0.029 0.000 0.756 163 E HN 0.299 nan 8.360 nan 0.000 0.477 164 A N -0.147 122.680 122.820 0.013 0.000 2.251 164 A HA 0.299 4.622 4.320 0.004 0.000 0.209 164 A C 1.612 179.214 177.584 0.030 0.000 1.187 164 A CA 0.709 52.759 52.037 0.021 0.000 0.823 164 A CB -0.099 18.923 19.000 0.036 0.000 0.846 164 A HN 0.305 nan 8.150 nan 0.000 0.486 165 G N -1.324 107.493 108.800 0.029 0.000 2.141 165 G HA2 -0.182 3.780 3.960 0.004 0.000 0.231 165 G HA3 -0.182 3.780 3.960 0.004 0.000 0.231 165 G C 0.027 174.947 174.900 0.034 0.000 0.984 165 G CA 0.292 45.406 45.100 0.023 0.000 0.660 165 G HN 0.418 nan 8.290 nan 0.000 0.525 166 L N -0.533 120.727 121.223 0.063 0.000 2.358 166 L HA 0.685 5.027 4.340 0.004 0.000 0.268 166 L C 1.123 178.050 176.870 0.094 0.000 1.032 166 L CA -1.216 53.676 54.840 0.087 0.000 0.805 166 L CB 0.976 43.115 42.059 0.134 0.000 1.253 166 L HN 0.031 nan 8.230 nan 0.000 0.452 167 R N 0.352 120.904 120.500 0.087 0.000 2.457 167 R HA 0.435 4.777 4.340 0.004 0.000 0.284 167 R C -1.269 175.177 176.300 0.243 0.000 1.024 167 R CA -0.435 55.695 56.100 0.050 0.000 1.025 167 R CB 1.332 31.494 30.300 -0.229 0.000 1.063 167 R HN 0.310 nan 8.270 nan 0.000 0.493 168 F N 0.600 120.606 119.950 0.094 0.000 2.507 168 F HA 0.602 5.130 4.527 0.003 0.000 0.325 168 F C -0.129 175.806 175.800 0.226 0.000 1.116 168 F CA -0.308 57.792 58.000 0.167 0.000 0.930 168 F CB 1.808 40.889 39.000 0.136 0.000 1.146 168 F HN 0.565 nan 8.300 nan 0.000 0.447 169 G N 3.127 111.725 108.800 -0.336 0.000 2.816 169 G HA2 0.652 4.614 3.960 0.004 0.000 0.288 169 G HA3 0.652 4.614 3.960 0.004 0.000 0.288 169 G C -1.856 172.792 174.900 -0.420 0.000 1.334 169 G CA -0.702 44.318 45.100 -0.133 0.000 0.978 169 G HN 1.020 nan 8.290 nan 0.000 0.493 170 V N -2.136 117.764 119.914 -0.023 0.000 2.709 170 V HA 0.716 4.838 4.120 0.004 0.000 0.308 170 V C -1.108 175.171 176.094 0.309 0.000 1.062 170 V CA -1.282 61.048 62.300 0.051 0.000 0.901 170 V CB 1.195 33.049 31.823 0.051 0.000 1.003 170 V HN 0.846 nan 8.190 nan 0.000 0.425 171 Y N 4.707 125.138 120.300 0.218 0.000 2.334 171 Y HA 0.736 5.288 4.550 0.003 0.000 0.328 171 Y C -1.273 174.798 175.900 0.285 0.000 1.130 171 Y CA -0.684 57.609 58.100 0.322 0.000 1.163 171 Y CB 1.687 40.270 38.460 0.204 0.000 1.207 171 Y HN 0.855 nan 8.280 nan 0.000 0.471 172 Y N 4.201 124.344 120.300 -0.262 0.000 2.396 172 Y HA 0.300 4.851 4.550 0.002 0.000 0.332 172 Y C -0.753 174.886 175.900 -0.436 0.000 1.034 172 Y CA -0.953 57.055 58.100 -0.153 0.000 1.057 172 Y CB 1.925 40.392 38.460 0.013 0.000 1.220 172 Y HN 0.600 nan 8.280 nan 0.000 0.440 173 S N 4.263 119.501 115.700 -0.770 0.000 3.530 173 S HA 0.234 4.706 4.470 0.004 0.000 0.279 173 S C 1.137 175.414 174.600 -0.537 0.000 1.280 173 S CA 0.430 58.305 58.200 -0.541 0.000 0.946 173 S CB -0.640 62.381 63.200 -0.297 0.000 1.501 173 S HN 1.060 nan 8.310 nan 0.000 0.498 174 G N 3.118 111.779 108.800 -0.232 0.000 2.402 174 G HA2 -0.036 3.927 3.960 0.004 0.000 0.216 174 G HA3 -0.036 3.927 3.960 0.004 0.000 0.216 174 G C 1.282 176.066 174.900 -0.193 0.000 1.162 174 G CA 0.555 45.589 45.100 -0.110 0.000 0.777 174 G HN 0.721 nan 8.290 nan 0.000 0.539 175 G N -0.798 107.904 108.800 -0.164 0.000 2.551 175 G HA2 0.300 4.263 3.960 0.004 0.000 0.216 175 G HA3 0.300 4.263 3.960 0.004 0.000 0.216 175 G C 0.075 174.824 174.900 -0.252 0.000 1.137 175 G CA 0.223 45.227 45.100 -0.159 0.000 0.798 175 G HN 0.290 nan 8.290 nan 0.000 0.536 176 L N 0.556 121.574 121.223 -0.342 0.000 2.410 176 L HA 0.583 4.925 4.340 0.004 0.000 0.270 176 L C -1.839 174.726 176.870 -0.508 0.000 0.983 176 L CA -0.966 53.582 54.840 -0.487 0.000 0.822 176 L CB 2.545 44.135 42.059 -0.782 0.000 1.285 176 L HN -0.117 nan 8.230 nan 0.000 0.409 177 D N 2.798 122.908 120.400 -0.484 0.000 2.365 177 D HA 0.145 4.788 4.640 0.004 0.000 0.235 177 D C -0.212 176.073 176.300 -0.024 0.000 1.368 177 D CA -0.221 53.612 54.000 -0.278 0.000 1.001 177 D CB 0.805 41.520 40.800 -0.142 0.000 1.364 177 D HN 0.370 nan 8.370 nan 0.000 0.577 178 W N 2.773 124.097 121.300 0.039 0.000 3.077 178 W HA 0.102 4.763 4.660 0.002 0.000 0.245 178 W C 1.667 178.217 176.519 0.052 0.000 1.316 178 W CA -0.283 57.067 57.345 0.009 0.000 1.537 178 W CB -0.265 29.175 29.460 -0.034 0.000 1.131 178 W HN 0.341 nan 8.180 nan 0.000 0.695 179 R N -0.338 120.346 120.500 0.306 0.000 2.237 179 R HA -0.086 4.256 4.340 0.004 0.000 0.219 179 R C 1.072 177.356 176.300 -0.026 0.000 1.080 179 R CA 0.876 57.053 56.100 0.129 0.000 0.995 179 R CB -0.706 29.689 30.300 0.158 0.000 0.875 179 R HN 0.207 nan 8.270 nan 0.000 0.462 180 F N -0.643 119.283 119.950 -0.041 0.000 2.706 180 F HA 0.099 4.630 4.527 0.007 0.000 0.308 180 F C 1.040 176.798 175.800 -0.070 0.000 1.095 180 F CA -0.049 57.898 58.000 -0.088 0.000 1.244 180 F CB 0.413 39.302 39.000 -0.185 0.000 1.063 180 F HN -0.192 nan 8.300 nan 0.000 0.582 181 T N -3.719 110.912 114.554 0.128 0.000 2.942 181 T HA 0.439 4.792 4.350 0.004 0.000 0.289 181 T C 0.801 175.513 174.700 0.019 0.000 1.044 181 T CA 0.074 62.208 62.100 0.057 0.000 1.023 181 T CB 1.925 70.827 68.868 0.056 0.000 1.123 181 T HN 0.035 nan 8.240 nan 0.000 0.512 182 T N -2.584 111.957 114.554 -0.022 0.000 2.971 182 T HA 0.278 4.630 4.350 0.004 0.000 0.252 182 T C 0.291 174.938 174.700 -0.088 0.000 1.022 182 T CA -0.099 61.974 62.100 -0.045 0.000 0.980 182 T CB -0.012 68.835 68.868 -0.035 0.000 1.044 182 T HN 0.631 nan 8.240 nan 0.000 0.501 183 E N 3.546 123.685 120.200 -0.101 0.000 2.197 183 E HA 0.477 4.830 4.350 0.004 0.000 0.281 183 E C -2.602 173.859 176.600 -0.232 0.000 0.995 183 E CA -2.643 53.677 56.400 -0.133 0.000 0.808 183 E CB 1.376 31.027 29.700 -0.082 0.000 1.093 183 E HN 0.195 nan 8.360 nan 0.000 0.394 184 P HA 0.142 nan 4.420 nan 0.000 0.276 184 P C -0.445 176.636 177.300 -0.364 0.000 1.244 184 P CA -0.391 62.477 63.100 -0.386 0.000 0.801 184 P CB 0.634 32.121 31.700 -0.355 0.000 1.006 185 I N 2.981 123.317 120.570 -0.391 0.000 2.363 185 I HA 0.159 4.332 4.170 0.004 0.000 0.292 185 I C 1.799 177.564 176.117 -0.587 0.000 1.075 185 I CA 0.181 61.212 61.300 -0.447 0.000 1.333 185 I CB -0.062 37.699 38.000 -0.400 0.000 1.415 185 I HN 0.398 nan 8.210 nan 0.000 0.502 186 R N 4.603 124.741 120.500 -0.605 0.000 2.128 186 R HA 0.128 4.471 4.340 0.004 0.000 0.211 186 R C -0.465 175.299 176.300 -0.894 0.000 1.067 186 R CA 0.800 56.347 56.100 -0.922 0.000 1.010 186 R CB 0.390 30.077 30.300 -1.022 0.000 0.922 186 R HN 0.473 nan 8.270 nan 0.000 0.457 187 Y N -1.622 118.573 120.300 -0.174 0.000 2.609 187 Y HA 0.317 4.870 4.550 0.004 0.000 0.342 187 Y C -1.970 173.820 175.900 -0.183 0.000 1.058 187 Y CA -2.988 55.120 58.100 0.014 0.000 1.055 187 Y CB 0.791 39.324 38.460 0.120 0.000 1.292 187 Y HN -0.231 nan 8.280 nan 0.000 0.476 188 P HA -0.135 nan 4.420 nan 0.000 0.218 188 P C 0.957 178.290 177.300 0.055 0.000 1.148 188 P CA 1.549 64.723 63.100 0.122 0.000 0.822 188 P CB 0.435 32.271 31.700 0.227 0.000 0.784 189 E N -0.368 119.893 120.200 0.101 0.000 2.268 189 E HA -0.138 4.214 4.350 0.004 0.000 0.195 189 E C 1.343 177.999 176.600 0.094 0.000 0.995 189 E CA 0.815 57.275 56.400 0.100 0.000 0.836 189 E CB -0.854 28.912 29.700 0.110 0.000 0.763 189 E HN 0.335 nan 8.360 nan 0.000 0.491 190 D N 0.437 120.844 120.400 0.012 0.000 2.309 190 D HA -0.095 4.547 4.640 0.004 0.000 0.212 190 D C 1.912 178.003 176.300 -0.348 0.000 0.968 190 D CA 0.328 54.184 54.000 -0.240 0.000 0.882 190 D CB -0.063 40.577 40.800 -0.266 0.000 0.918 190 D HN 0.231 nan 8.370 nan 0.000 0.503 191 L N 0.882 122.008 121.223 -0.162 0.000 2.191 191 L HA -0.147 4.196 4.340 0.004 0.000 0.212 191 L C 2.393 179.227 176.870 -0.060 0.000 1.103 191 L CA 1.054 55.837 54.840 -0.094 0.000 0.769 191 L CB -0.452 41.607 42.059 -0.000 0.000 0.908 191 L HN 0.063 nan 8.230 nan 0.000 0.438 192 S N -0.449 115.252 115.700 0.002 0.000 2.474 192 S HA -0.185 4.287 4.470 0.004 0.000 0.235 192 S C 1.473 176.152 174.600 0.132 0.000 0.997 192 S CA 1.113 59.361 58.200 0.080 0.000 0.949 192 S CB -0.253 63.029 63.200 0.136 0.000 0.766 192 S HN 0.708 nan 8.310 nan 0.000 0.517 193 Y N -1.041 119.253 120.300 -0.010 0.000 2.438 193 Y HA 0.537 5.089 4.550 0.004 0.000 0.274 193 Y C 0.347 176.232 175.900 -0.024 0.000 1.085 193 Y CA -1.043 57.047 58.100 -0.017 0.000 1.199 193 Y CB 0.329 38.783 38.460 -0.010 0.000 1.317 193 Y HN 0.121 nan 8.280 nan 0.000 0.545 194 I N 4.748 125.024 120.570 -0.489 0.000 2.224 194 I HA 0.337 4.510 4.170 0.004 0.000 0.293 194 I C -0.401 175.617 176.117 -0.166 0.000 1.155 194 I CA 0.214 61.312 61.300 -0.337 0.000 1.297 194 I CB -0.295 37.419 38.000 -0.476 0.000 1.487 194 I HN 0.237 nan 8.210 nan 0.000 0.564 195 R N 4.264 124.696 120.500 -0.114 0.000 2.799 195 R HA 0.357 4.699 4.340 0.004 0.000 0.270 195 R C -2.088 174.109 176.300 -0.172 0.000 1.010 195 R CA -1.592 54.415 56.100 -0.154 0.000 0.916 195 R CB 1.265 31.478 30.300 -0.146 0.000 1.228 195 R HN -0.068 nan 8.270 nan 0.000 0.469 196 P HA -0.159 nan 4.420 nan 0.000 0.216 196 P C -0.119 177.106 177.300 -0.125 0.000 1.150 196 P CA 1.274 64.165 63.100 -0.348 0.000 0.843 196 P CB 0.217 31.198 31.700 -1.197 0.000 0.787 197 N N -3.569 115.054 118.700 -0.128 0.000 2.946 197 N HA -0.133 4.610 4.740 0.004 0.000 0.228 197 N C 0.102 175.559 175.510 -0.088 0.000 0.873 197 N CA 1.939 54.944 53.050 -0.075 0.000 1.029 197 N CB -2.244 36.222 38.487 -0.035 0.000 1.047 197 N HN 0.365 nan 8.380 nan 0.000 0.612 198 T N -3.014 111.530 114.554 -0.015 0.000 2.918 198 T HA 0.483 4.835 4.350 0.004 0.000 0.283 198 T C 1.254 175.940 174.700 -0.022 0.000 1.001 198 T CA -0.536 61.569 62.100 0.009 0.000 1.041 198 T CB 0.888 69.845 68.868 0.149 0.000 1.028 198 T HN 0.095 nan 8.240 nan 0.000 0.511 199 Y N -0.048 120.303 120.300 0.085 0.000 2.224 199 Y HA -0.059 4.492 4.550 0.003 0.000 0.289 199 Y C 2.801 178.745 175.900 0.073 0.000 1.146 199 Y CA 1.573 59.712 58.100 0.065 0.000 1.182 199 Y CB -0.250 38.237 38.460 0.044 0.000 0.983 199 Y HN 0.865 nan 8.280 nan 0.000 0.524 200 E N -0.274 120.076 120.200 0.250 0.000 2.070 200 E HA -0.328 4.025 4.350 0.004 0.000 0.197 200 E C 1.964 178.678 176.600 0.189 0.000 1.004 200 E CA 1.686 58.216 56.400 0.216 0.000 0.805 200 E CB -0.416 29.427 29.700 0.240 0.000 0.744 200 E HN 0.598 nan 8.360 nan 0.000 0.451 201 Y N 0.479 120.798 120.300 0.031 0.000 2.200 201 Y HA -0.097 4.454 4.550 0.002 0.000 0.290 201 Y C 2.068 177.912 175.900 -0.094 0.000 1.137 201 Y CA 1.475 59.459 58.100 -0.193 0.000 1.163 201 Y CB -0.552 37.632 38.460 -0.460 0.000 0.988 201 Y HN 0.147 nan 8.280 nan 0.000 0.518 202 A N 0.226 122.990 122.820 -0.093 0.000 1.892 202 A HA -0.237 4.085 4.320 0.004 0.000 0.218 202 A C 1.960 179.515 177.584 -0.047 0.000 1.188 202 A CA 2.208 54.182 52.037 -0.104 0.000 0.631 202 A CB -0.937 18.089 19.000 0.044 0.000 0.822 202 A HN 0.518 nan 8.150 nan 0.000 0.447 203 D N -1.891 118.518 120.400 0.014 0.000 2.117 203 D HA -0.151 4.491 4.640 0.004 0.000 0.197 203 D C 1.703 178.011 176.300 0.013 0.000 0.987 203 D CA 1.593 55.621 54.000 0.047 0.000 0.829 203 D CB -0.479 40.355 40.800 0.056 0.000 0.961 203 D HN 0.601 nan 8.370 nan 0.000 0.460 204 Y N 1.493 121.669 120.300 -0.207 0.000 2.128 204 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 204 Y C 2.215 177.952 175.900 -0.271 0.000 1.154 204 Y CA 1.972 59.924 58.100 -0.246 0.000 1.149 204 Y CB -0.479 37.853 38.460 -0.214 0.000 0.976 204 Y HN -0.047 nan 8.280 nan 0.000 0.505 205 A N -0.568 121.988 122.820 -0.440 0.000 1.898 205 A HA -0.231 4.091 4.320 0.004 0.000 0.216 205 A C 2.190 179.754 177.584 -0.033 0.000 1.181 205 A CA 1.636 53.438 52.037 -0.391 0.000 0.620 205 A CB -1.634 16.897 19.000 -0.781 0.000 0.819 205 A HN 0.751 nan 8.150 nan 0.000 0.442 206 Y N 0.762 121.083 120.300 0.035 0.000 2.145 206 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 206 Y C 2.218 178.046 175.900 -0.121 0.000 1.145 206 Y CA 2.265 60.425 58.100 0.099 0.000 1.148 206 Y CB -0.170 38.337 38.460 0.078 0.000 0.981 206 Y HN 0.202 nan 8.280 nan 0.000 0.507 207 K N -0.047 120.203 120.400 -0.250 0.000 2.097 207 K HA -0.209 4.113 4.320 0.004 0.000 0.206 207 K C 2.125 178.515 176.600 -0.349 0.000 1.049 207 K CA 1.805 57.814 56.287 -0.464 0.000 0.933 207 K CB -0.208 31.815 32.500 -0.796 0.000 0.717 207 K HN 0.552 nan 8.250 nan 0.000 0.442 208 Q N 0.261 119.863 119.800 -0.331 0.000 2.123 208 Q HA -0.084 4.259 4.340 0.004 0.000 0.199 208 Q C 2.159 178.035 176.000 -0.206 0.000 0.966 208 Q CA 1.015 56.758 55.803 -0.100 0.000 0.845 208 Q CB 0.135 28.777 28.738 -0.159 0.000 0.907 208 Q HN 0.099 nan 8.270 nan 0.000 0.439 209 V N 0.724 120.397 119.914 -0.402 0.000 2.548 209 V HA -0.228 3.894 4.120 0.004 0.000 0.249 209 V C 2.241 178.167 176.094 -0.280 0.000 1.055 209 V CA 1.129 63.219 62.300 -0.351 0.000 1.065 209 V CB -0.381 31.308 31.823 -0.222 0.000 0.681 209 V HN 0.405 nan 8.190 nan 0.000 0.462 210 M N -0.374 119.005 119.600 -0.368 0.000 2.159 210 M HA -0.187 4.295 4.480 0.004 0.000 0.263 210 M C 2.181 178.382 176.300 -0.165 0.000 1.063 210 M CA 1.639 56.719 55.300 -0.366 0.000 1.110 210 M CB -0.992 31.238 32.600 -0.616 0.000 1.374 210 M HN 0.456 nan 8.290 nan 0.000 0.411 211 E N 0.363 120.519 120.200 -0.074 0.000 2.077 211 E HA -0.155 4.198 4.350 0.004 0.000 0.193 211 E C 2.124 178.680 176.600 -0.073 0.000 0.989 211 E CA 0.872 57.298 56.400 0.043 0.000 0.800 211 E CB 0.039 29.920 29.700 0.301 0.000 0.746 211 E HN 0.443 nan 8.360 nan 0.000 0.452 212 L N 0.046 121.178 121.223 -0.151 0.000 2.093 212 L HA -0.166 4.177 4.340 0.004 0.000 0.208 212 L C 2.443 179.284 176.870 -0.048 0.000 1.085 212 L CA 0.519 55.258 54.840 -0.169 0.000 0.755 212 L CB -0.275 41.636 42.059 -0.247 0.000 0.904 212 L HN 0.084 nan 8.230 nan 0.000 0.435 213 V N -0.196 119.690 119.914 -0.047 0.000 2.295 213 V HA -0.286 3.836 4.120 0.004 0.000 0.246 213 V C 2.075 178.202 176.094 0.055 0.000 1.049 213 V CA 1.966 64.295 62.300 0.049 0.000 1.024 213 V CB -0.432 31.458 31.823 0.113 0.000 0.648 213 V HN 0.431 nan 8.190 nan 0.000 0.447 214 D N -0.416 120.000 120.400 0.026 0.000 2.183 214 D HA -0.079 4.564 4.640 0.004 0.000 0.203 214 D C 1.939 178.174 176.300 -0.108 0.000 0.969 214 D CA 0.869 54.877 54.000 0.013 0.000 0.842 214 D CB -0.025 40.798 40.800 0.038 0.000 0.957 214 D HN 0.220 nan 8.370 nan 0.000 0.484 215 L N -0.769 120.285 121.223 -0.281 0.000 2.095 215 L HA -0.052 4.290 4.340 0.004 0.000 0.204 215 L C 1.542 178.057 176.870 -0.592 0.000 1.080 215 L CA 1.511 55.993 54.840 -0.596 0.000 0.759 215 L CB -0.733 40.630 42.059 -1.160 0.000 0.914 215 L HN 0.148 nan 8.230 nan 0.000 0.439 216 Y N -2.768 117.540 120.300 0.014 0.000 2.453 216 Y HA 0.287 4.839 4.550 0.003 0.000 0.247 216 Y C 0.507 176.445 175.900 0.064 0.000 1.124 216 Y CA -1.125 57.002 58.100 0.046 0.000 1.243 216 Y CB 0.650 39.179 38.460 0.114 0.000 1.213 216 Y HN -0.302 nan 8.280 nan 0.000 0.523 217 L N 2.536 123.818 121.223 0.097 0.000 3.965 217 L HA -0.186 4.157 4.340 0.004 0.000 0.499 217 L C -2.611 174.238 176.870 -0.035 0.000 1.194 217 L CA 0.135 54.941 54.840 -0.058 0.000 0.707 217 L CB -1.526 40.422 42.059 -0.185 0.000 1.414 217 L HN 0.120 nan 8.230 nan 0.000 0.802 218 P HA 0.165 nan 4.420 nan 0.000 0.275 218 P C 0.423 177.991 177.300 0.447 0.000 1.228 218 P CA -0.280 63.008 63.100 0.313 0.000 0.786 218 P CB 0.842 32.700 31.700 0.263 0.000 0.927 219 D N 0.252 120.932 120.400 0.467 0.000 2.349 219 D HA 0.082 4.724 4.640 0.004 0.000 0.215 219 D C 0.245 176.966 176.300 0.702 0.000 1.016 219 D CA 0.757 55.118 54.000 0.600 0.000 0.870 219 D CB 0.342 41.266 40.800 0.206 0.000 0.917 219 D HN 0.099 nan 8.370 nan 0.000 0.524 220 V N 1.377 121.636 119.914 0.574 0.000 2.686 220 V HA 0.256 4.379 4.120 0.004 0.000 0.306 220 V C -0.822 175.534 176.094 0.436 0.000 1.065 220 V CA -0.873 61.766 62.300 0.565 0.000 0.894 220 V CB 2.794 34.987 31.823 0.617 0.000 1.004 220 V HN -0.187 nan 8.190 nan 0.000 0.424 221 L N 3.940 125.396 121.223 0.387 0.000 2.277 221 L HA 0.448 4.791 4.340 0.004 0.000 0.284 221 L C -0.926 176.214 176.870 0.450 0.000 1.028 221 L CA -0.096 54.942 54.840 0.329 0.000 0.835 221 L CB 0.861 43.022 42.059 0.170 0.000 1.215 221 L HN 0.804 nan 8.230 nan 0.000 0.425 222 W N 4.894 126.330 121.300 0.226 0.000 2.296 222 W HA 0.349 5.011 4.660 0.003 0.000 0.333 222 W C 0.437 176.857 176.519 -0.164 0.000 0.931 222 W CA -0.519 56.913 57.345 0.147 0.000 1.538 222 W CB 0.761 30.413 29.460 0.320 0.000 1.417 222 W HN 0.501 nan 8.180 nan 0.000 0.380 223 N N 2.686 121.093 118.700 -0.488 0.000 2.513 223 N HA 0.151 4.894 4.740 0.004 0.000 0.274 223 N C -1.067 174.105 175.510 -0.564 0.000 1.189 223 N CA 0.391 52.980 53.050 -0.770 0.000 0.975 223 N CB 0.930 38.339 38.487 -1.798 0.000 1.157 223 N HN 0.240 nan 8.380 nan 0.000 0.465 224 D N 1.581 121.733 120.400 -0.413 0.000 2.575 224 D HA 0.381 5.024 4.640 0.004 0.000 0.236 224 D C -0.277 175.965 176.300 -0.096 0.000 1.075 224 D CA -0.123 53.794 54.000 -0.139 0.000 0.860 224 D CB 0.788 41.641 40.800 0.088 0.000 1.475 224 D HN 0.483 nan 8.370 nan 0.000 0.474 225 M N 1.037 120.635 119.600 -0.004 0.000 2.879 225 M HA -0.107 4.375 4.480 0.004 0.000 0.210 225 M C 0.586 176.878 176.300 -0.014 0.000 0.550 225 M CA 1.127 56.429 55.300 0.002 0.000 0.732 225 M CB -2.490 30.063 32.600 -0.078 0.000 2.662 225 M HN 0.860 nan 8.290 nan 0.000 0.516 226 G N -0.490 108.307 108.800 -0.006 0.000 2.782 226 G HA2 -0.183 3.779 3.960 0.004 0.000 0.228 226 G HA3 -0.183 3.779 3.960 0.004 0.000 0.228 226 G C -0.784 174.230 174.900 0.189 0.000 1.372 226 G CA -0.116 45.035 45.100 0.084 0.000 0.862 226 G HN 0.736 nan 8.290 nan 0.000 0.547 227 W N 1.233 122.575 121.300 0.069 0.000 2.819 227 W HA 0.553 5.216 4.660 0.004 0.000 0.337 227 W C -2.003 174.590 176.519 0.123 0.000 1.077 227 W CA -1.709 55.717 57.345 0.134 0.000 1.226 227 W CB 2.166 31.771 29.460 0.243 0.000 1.419 227 W HN 0.626 nan 8.180 nan 0.000 0.502 228 P HA -0.103 nan 4.420 nan 0.000 0.262 228 P C 0.423 177.798 177.300 0.124 0.000 1.182 228 P CA 0.724 63.781 63.100 -0.073 0.000 0.761 228 P CB 0.977 32.592 31.700 -0.141 0.000 0.795 229 E N 3.554 123.812 120.200 0.097 0.000 2.097 229 E HA -0.228 4.125 4.350 0.004 0.000 0.196 229 E C 1.448 178.127 176.600 0.132 0.000 1.000 229 E CA 1.853 58.326 56.400 0.122 0.000 0.804 229 E CB -0.311 29.428 29.700 0.065 0.000 0.740 229 E HN 0.417 nan 8.360 nan 0.000 0.454 230 K N -1.597 118.845 120.400 0.070 0.000 2.365 230 K HA 0.026 4.349 4.320 0.004 0.000 0.199 230 K C 1.603 178.299 176.600 0.160 0.000 1.045 230 K CA 0.894 57.225 56.287 0.074 0.000 0.962 230 K CB 0.127 32.575 32.500 -0.087 0.000 0.759 230 K HN 0.189 nan 8.250 nan 0.000 0.469 231 G N 0.261 109.207 108.800 0.243 0.000 3.159 231 G HA2 -0.028 3.934 3.960 0.004 0.000 0.232 231 G HA3 -0.028 3.934 3.960 0.004 0.000 0.232 231 G C 0.878 176.056 174.900 0.464 0.000 1.116 231 G CA -0.268 45.069 45.100 0.394 0.000 0.767 231 G HN 0.080 nan 8.290 nan 0.000 0.547 232 K N 0.613 121.254 120.400 0.402 0.000 2.097 232 K HA -0.059 4.263 4.320 0.004 0.000 0.206 232 K C 2.043 178.739 176.600 0.161 0.000 1.049 232 K CA 0.934 57.391 56.287 0.284 0.000 0.933 232 K CB 0.091 32.763 32.500 0.288 0.000 0.717 232 K HN 0.140 nan 8.250 nan 0.000 0.442 233 E N 1.038 121.320 120.200 0.138 0.000 2.204 233 E HA -0.152 4.201 4.350 0.004 0.000 0.194 233 E C 1.364 177.964 176.600 0.000 0.000 0.989 233 E CA 0.920 57.349 56.400 0.048 0.000 0.824 233 E CB -0.098 29.650 29.700 0.080 0.000 0.756 233 E HN 0.314 nan 8.360 nan 0.000 0.477 234 D N 0.716 121.132 120.400 0.027 0.000 2.221 234 D HA -0.133 4.510 4.640 0.004 0.000 0.204 234 D C 2.026 178.252 176.300 -0.124 0.000 0.982 234 D CA 0.544 54.536 54.000 -0.013 0.000 0.857 234 D CB -0.220 40.496 40.800 -0.139 0.000 0.934 234 D HN 0.228 nan 8.370 nan 0.000 0.475 235 L N 0.414 121.415 121.223 -0.370 0.000 2.217 235 L HA -0.090 4.253 4.340 0.004 0.000 0.211 235 L C 2.270 178.602 176.870 -0.896 0.000 1.107 235 L CA 0.771 55.096 54.840 -0.859 0.000 0.783 235 L CB -0.235 41.177 42.059 -1.078 0.000 0.919 235 L HN -0.042 nan 8.230 nan 0.000 0.442 236 K N -0.104 119.840 120.400 -0.760 0.000 2.044 236 K HA -0.225 4.098 4.320 0.004 0.000 0.210 236 K C 2.038 178.229 176.600 -0.681 0.000 1.049 236 K CA 1.956 57.663 56.287 -0.966 0.000 0.927 236 K CB -0.355 31.383 32.500 -1.271 0.000 0.713 236 K HN 0.263 nan 8.250 nan 0.000 0.443 237 Y N 0.542 120.660 120.300 -0.304 0.000 2.286 237 Y HA -0.087 4.466 4.550 0.005 0.000 0.293 237 Y C 2.246 178.105 175.900 -0.069 0.000 1.124 237 Y CA 0.495 58.512 58.100 -0.138 0.000 1.178 237 Y CB -0.248 38.152 38.460 -0.100 0.000 1.010 237 Y HN -0.006 nan 8.280 nan 0.000 0.536 238 L N -0.952 120.254 121.223 -0.028 0.000 2.056 238 L HA -0.177 4.166 4.340 0.004 0.000 0.207 238 L C 2.030 178.868 176.870 -0.053 0.000 1.078 238 L CA 1.479 56.260 54.840 -0.098 0.000 0.749 238 L CB -0.365 41.505 42.059 -0.315 0.000 0.901 238 L HN 0.206 nan 8.230 nan 0.000 0.433 239 F N -0.700 119.042 119.950 -0.346 0.000 2.146 239 F HA -0.195 4.335 4.527 0.004 0.000 0.298 239 F C 2.598 178.100 175.800 -0.496 0.000 1.096 239 F CA 0.278 57.927 58.000 -0.585 0.000 1.275 239 F CB -0.406 38.221 39.000 -0.622 0.000 1.008 239 F HN 0.222 nan 8.300 nan 0.000 0.480 240 A N -0.020 122.774 122.820 -0.043 0.000 1.877 240 A HA -0.295 4.028 4.320 0.004 0.000 0.216 240 A C 1.914 179.578 177.584 0.134 0.000 1.186 240 A CA 1.635 53.707 52.037 0.059 0.000 0.620 240 A CB -1.488 17.539 19.000 0.044 0.000 0.822 240 A HN 0.530 nan 8.150 nan 0.000 0.443 241 Y N -1.352 118.970 120.300 0.036 0.000 2.128 241 Y HA -0.302 4.251 4.550 0.005 0.000 0.284 241 Y C 2.257 178.217 175.900 0.099 0.000 1.154 241 Y CA 2.190 60.333 58.100 0.071 0.000 1.149 241 Y CB -0.546 37.949 38.460 0.059 0.000 0.976 241 Y HN 0.463 nan 8.280 nan 0.000 0.505 242 Y N -1.036 119.291 120.300 0.045 0.000 2.163 242 Y HA -0.337 4.215 4.550 0.004 0.000 0.288 242 Y C 1.948 177.833 175.900 -0.025 0.000 1.136 242 Y CA 1.704 59.781 58.100 -0.038 0.000 1.147 242 Y CB -0.565 37.802 38.460 -0.155 0.000 0.987 242 Y HN 0.129 nan 8.280 nan 0.000 0.509 243 Y N 0.592 120.768 120.300 -0.207 0.000 2.242 243 Y HA -0.201 4.352 4.550 0.005 0.000 0.291 243 Y C 2.267 178.124 175.900 -0.073 0.000 1.137 243 Y CA 0.981 58.843 58.100 -0.396 0.000 1.181 243 Y CB -0.959 37.032 38.460 -0.781 0.000 0.989 243 Y HN 0.271 nan 8.280 nan 0.000 0.527 244 N N 0.082 118.895 118.700 0.187 0.000 2.270 244 N HA -0.132 4.610 4.740 0.004 0.000 0.181 244 N C 1.860 177.379 175.510 0.015 0.000 1.016 244 N CA 1.024 54.161 53.050 0.144 0.000 0.870 244 N CB -0.166 38.381 38.487 0.101 0.000 0.979 244 N HN 0.370 nan 8.380 nan 0.000 0.431 245 K N -0.462 119.891 120.400 -0.078 0.000 2.137 245 K HA -0.076 4.246 4.320 0.004 0.000 0.202 245 K C -0.024 176.605 176.600 0.049 0.000 1.052 245 K CA 0.842 57.077 56.287 -0.087 0.000 0.961 245 K CB 0.183 32.540 32.500 -0.237 0.000 0.741 245 K HN 0.105 nan 8.250 nan 0.000 0.452 246 H N -0.197 118.803 119.070 -0.117 0.000 2.562 246 H HA 0.248 4.807 4.556 0.005 0.000 0.230 246 H C -2.465 172.783 175.328 -0.135 0.000 1.415 246 H CA -1.864 54.110 56.048 -0.123 0.000 1.454 246 H CB 1.370 31.046 29.762 -0.143 0.000 1.716 246 H HN -0.000 nan 8.280 nan 0.000 0.538 247 P HA -0.175 nan 4.420 nan 0.000 0.219 247 P C 1.184 178.483 177.300 -0.002 0.000 1.146 247 P CA 1.019 64.116 63.100 -0.005 0.000 0.808 247 P CB 0.417 32.166 31.700 0.082 0.000 0.779 248 E N 0.123 120.210 120.200 -0.188 0.000 2.418 248 E HA 0.004 4.356 4.350 0.004 0.000 0.197 248 E C 1.201 177.884 176.600 0.138 0.000 1.026 248 E CA 0.304 56.691 56.400 -0.021 0.000 0.862 248 E CB -1.222 28.409 29.700 -0.115 0.000 0.799 248 E HN 0.084 nan 8.360 nan 0.000 0.518 249 G N 1.324 110.044 108.800 -0.133 0.000 2.614 249 G HA2 0.251 4.213 3.960 0.004 0.000 0.239 249 G HA3 0.251 4.213 3.960 0.004 0.000 0.239 249 G C -0.205 174.941 174.900 0.411 0.000 1.240 249 G CA 0.396 45.594 45.100 0.163 0.000 0.842 249 G HN 0.309 nan 8.290 nan 0.000 0.584 250 S N -1.349 114.707 115.700 0.593 0.000 2.556 250 S HA 0.698 5.170 4.470 0.004 0.000 0.271 250 S C -1.265 173.576 174.600 0.402 0.000 1.135 250 S CA -0.825 57.642 58.200 0.444 0.000 0.858 250 S CB 2.318 65.626 63.200 0.179 0.000 1.114 250 S HN 0.793 nan 8.310 nan 0.000 0.468 251 V N 3.078 123.083 119.914 0.151 0.000 2.709 251 V HA 0.511 4.634 4.120 0.004 0.000 0.308 251 V C -0.351 175.504 176.094 -0.397 0.000 1.062 251 V CA -0.798 61.476 62.300 -0.043 0.000 0.901 251 V CB 1.975 33.538 31.823 -0.433 0.000 1.003 251 V HN 1.112 nan 8.190 nan 0.000 0.425 252 N N 3.374 121.818 118.700 -0.427 0.000 2.374 252 N HA 0.138 4.880 4.740 0.004 0.000 0.284 252 N C 0.082 175.394 175.510 -0.330 0.000 1.280 252 N CA -0.122 52.329 53.050 -0.999 0.000 0.963 252 N CB 0.479 38.246 38.487 -1.201 0.000 1.141 252 N HN 0.705 nan 8.380 nan 0.000 0.565 253 D N -2.048 118.063 120.400 -0.482 0.000 2.525 253 D HA 0.102 4.744 4.640 0.004 0.000 0.229 253 D C -0.090 176.082 176.300 -0.214 0.000 1.202 253 D CA -0.195 53.618 54.000 -0.311 0.000 0.828 253 D CB -0.237 40.076 40.800 -0.811 0.000 1.008 253 D HN 0.496 nan 8.370 nan 0.000 0.493 254 R N -0.050 120.270 120.500 -0.300 0.000 2.696 254 R HA 0.217 4.560 4.340 0.004 0.000 0.355 254 R C -0.062 176.085 176.300 -0.256 0.000 1.138 254 R CA -0.300 55.613 56.100 -0.313 0.000 1.059 254 R CB -0.044 29.983 30.300 -0.455 0.000 1.380 254 R HN 0.160 nan 8.270 nan 0.000 0.578 255 W N -0.239 121.071 121.300 0.017 0.000 2.996 255 W HA 0.247 4.909 4.660 0.003 0.000 0.270 255 W C 1.359 177.959 176.519 0.136 0.000 1.280 255 W CA 0.449 57.868 57.345 0.124 0.000 1.549 255 W CB 0.481 30.011 29.460 0.117 0.000 1.079 255 W HN 0.305 nan 8.180 nan 0.000 0.629 256 G N 1.180 110.134 108.800 0.256 0.000 2.160 256 G HA2 -0.139 3.823 3.960 0.004 0.000 0.244 256 G HA3 -0.139 3.823 3.960 0.004 0.000 0.244 256 G C -0.164 174.805 174.900 0.116 0.000 1.022 256 G CA 0.243 45.442 45.100 0.165 0.000 0.741 256 G HN 0.519 nan 8.290 nan 0.000 0.508 257 V N -4.542 115.415 119.914 0.070 0.000 3.141 257 V HA 0.891 5.014 4.120 0.004 0.000 0.312 257 V C -1.253 174.643 176.094 -0.329 0.000 1.157 257 V CA -1.468 60.716 62.300 -0.193 0.000 1.041 257 V CB 1.482 33.125 31.823 -0.300 0.000 1.071 257 V HN -0.069 nan 8.190 nan 0.000 0.441 258 P HA 0.054 nan 4.420 nan 0.000 0.234 258 P C -0.101 176.961 177.300 -0.396 0.000 1.167 258 P CA 1.173 63.952 63.100 -0.535 0.000 0.763 258 P CB -0.349 30.913 31.700 -0.730 0.000 0.835 259 H N 0.334 119.131 119.070 -0.455 0.000 2.457 259 H HA 0.463 5.021 4.556 0.004 0.000 0.335 259 H C -0.872 174.391 175.328 -0.109 0.000 1.115 259 H CA -0.724 55.167 56.048 -0.262 0.000 1.219 259 H CB 0.712 30.498 29.762 0.040 0.000 1.471 259 H HN -0.015 nan 8.280 nan 0.000 0.491 260 W N 3.883 124.667 121.300 -0.860 0.000 3.146 260 W HA 0.262 4.924 4.660 0.003 0.000 0.319 260 W C -1.135 174.983 176.519 -0.668 0.000 1.258 260 W CA -0.664 56.229 57.345 -0.753 0.000 1.189 260 W CB 0.777 29.985 29.460 -0.420 0.000 1.412 260 W HN 0.445 nan 8.180 nan 0.000 0.567 261 D N 0.838 121.147 120.400 -0.152 0.000 2.324 261 D HA 0.109 4.752 4.640 0.004 0.000 0.212 261 D C 0.185 176.692 176.300 0.347 0.000 0.984 261 D CA 1.299 55.309 54.000 0.017 0.000 0.885 261 D CB 0.698 41.533 40.800 0.058 0.000 0.996 261 D HN 0.249 nan 8.370 nan 0.000 0.505 262 F N -0.915 119.191 119.950 0.260 0.000 2.645 262 F HA 0.543 5.072 4.527 0.004 0.000 0.310 262 F C -0.566 175.221 175.800 -0.021 0.000 1.102 262 F CA -1.360 56.796 58.000 0.259 0.000 0.952 262 F CB 1.383 40.450 39.000 0.113 0.000 1.326 262 F HN -0.537 nan 8.300 nan 0.000 0.456 263 K N 0.841 121.253 120.400 0.020 0.000 2.095 263 K HA 0.643 4.965 4.320 0.004 0.000 0.252 263 K C -0.642 176.086 176.600 0.213 0.000 0.977 263 K CA -0.716 55.393 56.287 -0.296 0.000 0.900 263 K CB 2.028 34.252 32.500 -0.459 0.000 1.060 263 K HN 0.905 nan 8.250 nan 0.000 0.449 264 T N -1.836 112.766 114.554 0.079 0.000 2.912 264 T HA 0.771 5.123 4.350 0.004 0.000 0.288 264 T C -0.741 174.129 174.700 0.282 0.000 1.030 264 T CA -0.995 61.283 62.100 0.295 0.000 1.020 264 T CB 1.847 70.834 68.868 0.198 0.000 1.056 264 T HN 0.564 nan 8.240 nan 0.000 0.480 265 A N 0.996 124.072 122.820 0.428 0.000 2.475 265 A HA 0.729 5.052 4.320 0.004 0.000 0.301 265 A C 0.123 177.971 177.584 0.439 0.000 1.059 265 A CA -0.816 51.464 52.037 0.404 0.000 0.710 265 A CB 1.538 20.791 19.000 0.421 0.000 1.288 265 A HN 0.926 nan 8.150 nan 0.000 0.408 266 E N 0.126 120.499 120.200 0.288 0.000 2.539 266 E HA 0.152 4.505 4.350 0.004 0.000 0.215 266 E C -0.488 176.063 176.600 -0.081 0.000 0.965 266 E CA 0.489 56.908 56.400 0.031 0.000 1.019 266 E CB 0.428 30.012 29.700 -0.193 0.000 1.059 266 E HN 0.796 nan 8.360 nan 0.000 0.496 267 Y N -0.991 119.615 120.300 0.510 0.000 2.499 267 Y HA 0.146 4.699 4.550 0.004 0.000 0.253 267 Y C 0.513 176.582 175.900 0.282 0.000 1.105 267 Y CA -0.360 57.959 58.100 0.365 0.000 1.240 267 Y CB 0.583 39.151 38.460 0.180 0.000 1.289 267 Y HN 0.029 nan 8.280 nan 0.000 0.534 276 P HA 0.229 nan 4.420 nan 0.000 0.268 276 P C 0.906 178.115 177.300 -0.152 0.000 1.204 276 P CA -0.191 62.723 63.100 -0.310 0.000 0.768 276 P CB 1.008 32.221 31.700 -0.812 0.000 0.842 277 G N 0.925 109.706 108.800 -0.032 0.000 2.920 277 G HA2 0.088 4.051 3.960 0.004 0.000 0.208 277 G HA3 0.088 4.051 3.960 0.004 0.000 0.208 277 G C -0.056 174.950 174.900 0.177 0.000 1.159 277 G CA 0.044 45.192 45.100 0.081 0.000 0.784 277 G HN 0.627 nan 8.290 nan 0.000 0.535 278 Y N -1.753 118.679 120.300 0.220 0.000 2.549 278 Y HA 0.801 5.353 4.550 0.004 0.000 0.339 278 Y C -0.079 176.065 175.900 0.407 0.000 1.053 278 Y CA -2.589 55.694 58.100 0.306 0.000 1.105 278 Y CB 1.180 39.888 38.460 0.414 0.000 1.258 278 Y HN -0.189 nan 8.280 nan 0.000 0.478 279 K N 3.620 124.373 120.400 0.588 0.000 2.298 279 K HA 0.320 4.642 4.320 0.004 0.000 0.280 279 K C -1.148 175.887 176.600 0.724 0.000 1.032 279 K CA -0.353 56.234 56.287 0.499 0.000 0.958 279 K CB 0.325 33.058 32.500 0.388 0.000 0.978 279 K HN 0.825 nan 8.250 nan 0.000 0.472 280 W N 2.018 123.519 121.300 0.336 0.000 3.018 280 W HA 0.566 5.228 4.660 0.004 0.000 0.352 280 W C -1.441 175.268 176.519 0.315 0.000 1.230 280 W CA -0.790 56.771 57.345 0.361 0.000 1.162 280 W CB 0.754 30.372 29.460 0.265 0.000 1.483 280 W HN 0.625 nan 8.180 nan 0.000 0.584 281 E N 1.327 121.842 120.200 0.525 0.000 2.291 281 E HA 0.368 4.720 4.350 0.004 0.000 0.276 281 E C -2.304 174.617 176.600 0.535 0.000 0.896 281 E CA -0.593 55.993 56.400 0.309 0.000 0.774 281 E CB 2.551 32.489 29.700 0.396 0.000 1.227 281 E HN 0.300 nan 8.360 nan 0.000 0.413 282 F N 3.227 123.331 119.950 0.257 0.000 2.404 282 F HA 0.505 5.035 4.527 0.005 0.000 0.339 282 F C -0.498 175.467 175.800 0.275 0.000 1.105 282 F CA -0.059 58.152 58.000 0.351 0.000 1.087 282 F CB 1.830 41.062 39.000 0.387 0.000 1.143 282 F HN 0.284 nan 8.300 nan 0.000 0.491 283 T N 6.881 121.198 114.554 -0.396 0.000 2.881 283 T HA 0.729 5.081 4.350 0.004 0.000 0.290 283 T C -1.042 173.334 174.700 -0.540 0.000 1.000 283 T CA -0.616 61.312 62.100 -0.288 0.000 0.978 283 T CB 0.718 69.673 68.868 0.145 0.000 0.997 283 T HN 0.962 nan 8.240 nan 0.000 0.443 284 R N 1.902 122.135 120.500 -0.446 0.000 2.752 284 R HA 0.782 5.125 4.340 0.004 0.000 0.271 284 R C -0.144 175.821 176.300 -0.558 0.000 1.026 284 R CA -1.285 54.520 56.100 -0.491 0.000 0.901 284 R CB 0.542 30.603 30.300 -0.398 0.000 1.243 284 R HN 0.695 nan 8.270 nan 0.000 0.463 285 G N 0.217 108.512 108.800 -0.841 0.000 2.504 285 G HA2 0.363 4.325 3.960 0.004 0.000 0.288 285 G HA3 0.363 4.325 3.960 0.004 0.000 0.288 285 G C 0.600 175.311 174.900 -0.315 0.000 1.182 285 G CA -1.046 43.673 45.100 -0.634 0.000 0.894 285 G HN 0.564 nan 8.290 nan 0.000 0.521 286 I N 0.710 121.154 120.570 -0.209 0.000 2.264 286 I HA -0.059 4.114 4.170 0.004 0.000 0.248 286 I C 2.164 178.215 176.117 -0.109 0.000 1.111 286 I CA 1.622 62.850 61.300 -0.120 0.000 1.382 286 I CB -0.222 37.730 38.000 -0.081 0.000 1.060 286 I HN 0.543 nan 8.210 nan 0.000 0.418 287 G N -0.652 108.067 108.800 -0.135 0.000 2.945 287 G HA2 0.270 4.232 3.960 0.004 0.000 0.156 287 G HA3 0.270 4.232 3.960 0.004 0.000 0.156 287 G C 0.408 175.220 174.900 -0.147 0.000 1.375 287 G CA -0.266 44.775 45.100 -0.098 0.000 1.039 287 G HN 0.050 nan 8.290 nan 0.000 0.586 288 L N -0.287 120.865 121.223 -0.119 0.000 2.145 288 L HA 0.337 4.679 4.340 0.004 0.000 0.201 288 L C 1.681 178.468 176.870 -0.139 0.000 1.075 288 L CA 1.045 55.831 54.840 -0.090 0.000 0.773 288 L CB -0.580 41.423 42.059 -0.093 0.000 0.936 288 L HN 0.409 nan 8.230 nan 0.000 0.451 289 S N -1.626 113.973 115.700 -0.169 0.000 2.593 289 S HA 0.143 4.615 4.470 0.004 0.000 0.269 289 S C 0.981 175.300 174.600 -0.468 0.000 1.334 289 S CA -0.274 57.800 58.200 -0.209 0.000 1.015 289 S CB 0.311 63.438 63.200 -0.122 0.000 0.912 289 S HN 0.227 nan 8.310 nan 0.000 0.541 290 F N 1.817 121.423 119.950 -0.572 0.000 2.243 290 F HA 0.300 4.830 4.527 0.004 0.000 0.287 290 F C 1.920 177.529 175.800 -0.319 0.000 1.067 290 F CA 0.561 58.187 58.000 -0.624 0.000 1.304 290 F CB -0.987 37.271 39.000 -1.236 0.000 1.087 290 F HN 0.673 nan 8.300 nan 0.000 0.513 291 G N -1.066 107.712 108.800 -0.036 0.000 2.527 291 G HA2 0.065 4.027 3.960 0.004 0.000 0.248 291 G HA3 0.065 4.027 3.960 0.004 0.000 0.248 291 G C -1.156 173.835 174.900 0.151 0.000 1.231 291 G CA -0.336 44.854 45.100 0.151 0.000 0.838 291 G HN 0.141 nan 8.290 nan 0.000 0.570 292 Y N 1.510 121.883 120.300 0.121 0.000 2.810 292 Y HA 0.111 4.663 4.550 0.003 0.000 0.332 292 Y C 0.125 176.056 175.900 0.052 0.000 1.243 292 Y CA -0.290 57.851 58.100 0.069 0.000 1.537 292 Y CB 0.503 39.024 38.460 0.102 0.000 1.265 292 Y HN 0.473 nan 8.280 nan 0.000 0.572 293 N N 5.480 123.841 118.700 -0.564 0.000 2.540 293 N HA 0.267 5.009 4.740 0.004 0.000 0.275 293 N C 0.351 175.402 175.510 -0.765 0.000 1.053 293 N CA -0.603 52.076 53.050 -0.618 0.000 0.876 293 N CB 0.726 38.999 38.487 -0.356 0.000 1.284 293 N HN 0.772 nan 8.380 nan 0.000 0.518 294 R N 1.996 121.985 120.500 -0.853 0.000 2.119 294 R HA -0.142 4.201 4.340 0.004 0.000 0.246 294 R C 0.658 176.828 176.300 -0.216 0.000 1.146 294 R CA 1.684 57.559 56.100 -0.375 0.000 0.962 294 R CB -0.125 30.134 30.300 -0.068 0.000 0.863 294 R HN 0.500 nan 8.270 nan 0.000 0.442 295 N N 0.220 118.711 118.700 -0.348 0.000 2.515 295 N HA -0.064 4.679 4.740 0.004 0.000 0.191 295 N C 0.879 176.259 175.510 -0.217 0.000 1.182 295 N CA 0.356 53.220 53.050 -0.310 0.000 0.879 295 N CB 0.284 38.370 38.487 -0.670 0.000 0.984 295 N HN 0.291 nan 8.380 nan 0.000 0.453 296 E N -0.510 119.586 120.200 -0.174 0.000 2.041 296 E HA 0.304 4.656 4.350 0.004 0.000 0.202 296 E C 0.432 177.008 176.600 -0.040 0.000 0.945 296 E CA 0.757 57.118 56.400 -0.066 0.000 0.878 296 E CB -0.002 29.653 29.700 -0.076 0.000 0.886 296 E HN 0.133 nan 8.360 nan 0.000 0.487 297 G N 0.036 108.812 108.800 -0.039 0.000 2.690 297 G HA2 -0.130 3.833 3.960 0.004 0.000 0.686 297 G HA3 -0.130 3.833 3.960 0.004 0.000 0.686 297 G C -2.220 172.641 174.900 -0.065 0.000 1.277 297 G CA -0.283 44.787 45.100 -0.050 0.000 0.799 297 G HN 0.292 nan 8.290 nan 0.000 0.613 298 P HA 0.094 nan 4.420 nan 0.000 0.242 298 P C 1.044 178.297 177.300 -0.079 0.000 1.197 298 P CA 0.802 63.870 63.100 -0.054 0.000 0.765 298 P CB 0.308 31.983 31.700 -0.041 0.000 0.936 299 E N -0.785 119.327 120.200 -0.147 0.000 2.299 299 E HA -0.082 4.270 4.350 0.004 0.000 0.193 299 E C 1.003 177.504 176.600 -0.165 0.000 0.998 299 E CA 0.841 57.129 56.400 -0.186 0.000 0.851 299 E CB -0.337 29.201 29.700 -0.271 0.000 0.795 299 E HN 0.515 nan 8.360 nan 0.000 0.492 300 H N -0.770 118.273 119.070 -0.045 0.000 2.529 300 H HA 0.304 4.862 4.556 0.004 0.000 0.277 300 H C 0.485 175.783 175.328 -0.050 0.000 1.004 300 H CA 0.122 56.142 56.048 -0.046 0.000 1.167 300 H CB 0.168 29.894 29.762 -0.060 0.000 1.445 300 H HN 0.048 nan 8.280 nan 0.000 0.554 301 M N 0.966 120.590 119.600 0.039 0.000 2.436 301 M HA 0.276 4.758 4.480 0.004 0.000 0.331 301 M C -0.182 176.104 176.300 -0.024 0.000 1.135 301 M CA -0.712 54.586 55.300 -0.003 0.000 0.987 301 M CB 2.620 35.208 32.600 -0.020 0.000 1.687 301 M HN -0.104 nan 8.290 nan 0.000 0.445 302 L N 1.982 123.182 121.223 -0.039 0.000 2.453 302 L HA 0.140 4.483 4.340 0.004 0.000 0.272 302 L C 0.876 177.698 176.870 -0.080 0.000 1.182 302 L CA -0.269 54.534 54.840 -0.061 0.000 0.858 302 L CB 0.578 42.596 42.059 -0.068 0.000 1.120 302 L HN 0.825 nan 8.230 nan 0.000 0.474 303 S N 1.850 117.488 115.700 -0.104 0.000 2.608 303 S HA 0.140 4.613 4.470 0.004 0.000 0.261 303 S C 1.230 175.737 174.600 -0.155 0.000 1.314 303 S CA -0.941 57.188 58.200 -0.119 0.000 0.992 303 S CB 1.380 64.499 63.200 -0.136 0.000 0.935 303 S HN 0.343 nan 8.310 nan 0.000 0.564 304 V N 1.206 121.034 119.914 -0.143 0.000 2.282 304 V HA -0.211 3.912 4.120 0.004 0.000 0.249 304 V C 2.780 178.701 176.094 -0.288 0.000 1.057 304 V CA 2.464 64.665 62.300 -0.165 0.000 1.032 304 V CB -1.345 30.416 31.823 -0.104 0.000 0.645 304 V HN 1.042 nan 8.190 nan 0.000 0.447 305 E N -0.095 119.904 120.200 -0.336 0.000 2.049 305 E HA -0.326 4.027 4.350 0.004 0.000 0.198 305 E C 2.268 178.381 176.600 -0.812 0.000 1.007 305 E CA 2.041 58.090 56.400 -0.585 0.000 0.809 305 E CB -0.132 29.255 29.700 -0.521 0.000 0.749 305 E HN 0.708 nan 8.360 nan 0.000 0.450 306 Q N -0.156 119.328 119.800 -0.528 0.000 2.230 306 Q HA -0.066 4.276 4.340 0.004 0.000 0.202 306 Q C 2.325 178.164 176.000 -0.268 0.000 0.963 306 Q CA 0.731 56.304 55.803 -0.383 0.000 0.866 306 Q CB 0.080 28.697 28.738 -0.201 0.000 0.931 306 Q HN 0.366 nan 8.270 nan 0.000 0.452 307 L N -0.436 120.622 121.223 -0.275 0.000 2.109 307 L HA -0.140 4.203 4.340 0.004 0.000 0.207 307 L C 2.181 178.853 176.870 -0.331 0.000 1.086 307 L CA 0.600 55.300 54.840 -0.234 0.000 0.760 307 L CB -0.170 41.767 42.059 -0.204 0.000 0.910 307 L HN 0.100 nan 8.230 nan 0.000 0.437 308 V N -0.968 118.657 119.914 -0.481 0.000 2.307 308 V HA -0.317 3.805 4.120 0.004 0.000 0.245 308 V C 2.162 177.967 176.094 -0.481 0.000 1.045 308 V CA 1.702 63.562 62.300 -0.733 0.000 1.024 308 V CB -0.614 30.514 31.823 -1.158 0.000 0.651 308 V HN 0.377 nan 8.190 nan 0.000 0.449 309 Y N 0.329 120.356 120.300 -0.456 0.000 2.165 309 Y HA -0.270 4.282 4.550 0.004 0.000 0.286 309 Y C 2.863 178.608 175.900 -0.259 0.000 1.155 309 Y CA 1.277 59.181 58.100 -0.327 0.000 1.164 309 Y CB -0.514 37.802 38.460 -0.239 0.000 0.978 309 Y HN 0.272 nan 8.280 nan 0.000 0.513 310 T N 1.079 115.598 114.554 -0.058 0.000 2.708 310 T HA -0.190 4.163 4.350 0.004 0.000 0.266 310 T C 1.953 176.621 174.700 -0.053 0.000 1.037 310 T CA 0.920 62.981 62.100 -0.065 0.000 1.146 310 T CB -0.502 68.358 68.868 -0.013 0.000 0.865 310 T HN 0.266 nan 8.240 nan 0.000 0.435 311 L N 1.309 122.454 121.223 -0.130 0.000 2.012 311 L HA -0.114 4.228 4.340 0.004 0.000 0.210 311 L C 2.464 179.257 176.870 -0.127 0.000 1.073 311 L CA 1.680 56.429 54.840 -0.152 0.000 0.748 311 L CB -0.600 41.278 42.059 -0.303 0.000 0.891 311 L HN 0.161 nan 8.230 nan 0.000 0.431 312 V N 0.229 120.041 119.914 -0.169 0.000 2.343 312 V HA -0.312 3.810 4.120 0.004 0.000 0.247 312 V C 2.254 178.301 176.094 -0.079 0.000 1.051 312 V CA 2.145 64.368 62.300 -0.127 0.000 1.036 312 V CB -0.501 31.219 31.823 -0.172 0.000 0.654 312 V HN 0.532 nan 8.190 nan 0.000 0.451 313 D N -0.211 120.150 120.400 -0.066 0.000 2.084 313 D HA -0.163 4.480 4.640 0.004 0.000 0.194 313 D C 2.057 178.424 176.300 0.112 0.000 0.990 313 D CA 1.602 55.600 54.000 -0.003 0.000 0.826 313 D CB -0.084 40.693 40.800 -0.039 0.000 0.971 313 D HN 0.172 nan 8.370 nan 0.000 0.453 314 V N -0.134 119.863 119.914 0.140 0.000 2.287 314 V HA -0.231 3.891 4.120 0.004 0.000 0.248 314 V C 2.539 178.597 176.094 -0.060 0.000 1.053 314 V CA 1.407 63.779 62.300 0.120 0.000 1.027 314 V CB -0.406 31.456 31.823 0.066 0.000 0.646 314 V HN 0.194 nan 8.190 nan 0.000 0.447 315 V N 0.719 120.593 119.914 -0.067 0.000 2.453 315 V HA -0.182 3.941 4.120 0.004 0.000 0.247 315 V C 2.666 178.751 176.094 -0.014 0.000 1.048 315 V CA 2.035 64.282 62.300 -0.088 0.000 1.049 315 V CB -0.495 31.276 31.823 -0.086 0.000 0.672 315 V HN 0.783 nan 8.190 nan 0.000 0.457 316 S N 0.030 115.747 115.700 0.030 0.000 2.447 316 S HA -0.156 4.316 4.470 0.004 0.000 0.233 316 S C 1.561 176.245 174.600 0.140 0.000 1.006 316 S CA 1.072 59.325 58.200 0.088 0.000 0.957 316 S CB -0.347 62.893 63.200 0.066 0.000 0.773 316 S HN 0.661 nan 8.310 nan 0.000 0.507 317 K N 0.551 121.055 120.400 0.173 0.000 2.437 317 K HA 0.371 4.693 4.320 0.004 0.000 0.205 317 K C 1.021 177.847 176.600 0.377 0.000 1.026 317 K CA 0.272 56.733 56.287 0.290 0.000 1.153 317 K CB 0.241 32.988 32.500 0.412 0.000 0.863 317 K HN 0.484 nan 8.250 nan 0.000 0.502 318 G N 0.751 109.631 108.800 0.134 0.000 2.176 318 G HA2 -0.244 3.719 3.960 0.004 0.000 0.253 318 G HA3 -0.244 3.719 3.960 0.004 0.000 0.253 318 G C 0.389 175.067 174.900 -0.370 0.000 0.979 318 G CA -0.145 44.975 45.100 0.034 0.000 0.641 318 G HN 0.506 nan 8.290 nan 0.000 0.530 319 G N -0.631 107.674 108.800 -0.824 0.000 2.502 319 G HA2 0.562 4.524 3.960 0.004 0.000 0.305 319 G HA3 0.562 4.524 3.960 0.004 0.000 0.305 319 G C -0.426 174.072 174.900 -0.670 0.000 1.190 319 G CA -0.455 43.771 45.100 -1.457 0.000 0.933 319 G HN 0.253 nan 8.290 nan 0.000 0.503 320 N N -1.135 117.241 118.700 -0.539 0.000 2.417 320 N HA 0.467 5.210 4.740 0.004 0.000 0.300 320 N C -0.887 174.554 175.510 -0.116 0.000 1.102 320 N CA -0.620 52.261 53.050 -0.282 0.000 0.886 320 N CB 2.112 40.379 38.487 -0.367 0.000 1.203 320 N HN 0.372 nan 8.380 nan 0.000 0.496 321 L N 1.662 122.902 121.223 0.027 0.000 2.275 321 L HA 0.488 4.831 4.340 0.004 0.000 0.288 321 L C -1.006 175.932 176.870 0.114 0.000 1.046 321 L CA -0.171 54.754 54.840 0.141 0.000 0.805 321 L CB 0.527 42.687 42.059 0.169 0.000 1.193 321 L HN 0.434 nan 8.230 nan 0.000 0.426 322 L N 6.489 127.723 121.223 0.019 0.000 2.297 322 L HA 0.383 4.726 4.340 0.004 0.000 0.277 322 L C -1.075 175.741 176.870 -0.090 0.000 1.040 322 L CA -0.756 53.988 54.840 -0.160 0.000 0.867 322 L CB 1.270 43.164 42.059 -0.274 0.000 1.244 322 L HN 0.624 nan 8.230 nan 0.000 0.433 323 L N 4.796 126.001 121.223 -0.031 0.000 2.276 323 L HA 0.367 4.710 4.340 0.004 0.000 0.286 323 L C -0.097 176.755 176.870 -0.031 0.000 1.061 323 L CA 0.109 54.963 54.840 0.023 0.000 0.807 323 L CB 1.418 43.605 42.059 0.214 0.000 1.177 323 L HN 0.544 nan 8.230 nan 0.000 0.429 324 N N 3.154 121.831 118.700 -0.040 0.000 2.509 324 N HA 0.613 5.356 4.740 0.004 0.000 0.287 324 N C -1.548 173.895 175.510 -0.112 0.000 1.121 324 N CA -0.495 52.543 53.050 -0.019 0.000 0.977 324 N CB 1.355 39.806 38.487 -0.061 0.000 1.167 324 N HN 0.379 nan 8.380 nan 0.000 0.476 325 V N 1.182 121.038 119.914 -0.097 0.000 2.588 325 V HA 0.641 4.764 4.120 0.004 0.000 0.304 325 V C 0.338 176.390 176.094 -0.070 0.000 1.042 325 V CA -0.904 61.326 62.300 -0.117 0.000 0.877 325 V CB 1.639 33.357 31.823 -0.175 0.000 0.996 325 V HN 0.838 nan 8.190 nan 0.000 0.425 326 G N 5.213 113.994 108.800 -0.032 0.000 2.716 326 G HA2 0.655 4.617 3.960 0.004 0.000 0.333 326 G HA3 0.655 4.617 3.960 0.004 0.000 0.333 326 G C -2.962 171.971 174.900 0.054 0.000 1.168 326 G CA -1.409 43.739 45.100 0.079 0.000 1.064 326 G HN 0.489 nan 8.290 nan 0.000 0.479 327 P HA 0.198 nan 4.420 nan 0.000 0.274 327 P C 0.158 177.474 177.300 0.026 0.000 1.237 327 P CA -0.405 62.610 63.100 -0.142 0.000 0.793 327 P CB 1.177 32.625 31.700 -0.419 0.000 0.977 328 K N 0.511 120.849 120.400 -0.104 0.000 2.180 328 K HA 0.186 4.508 4.320 0.004 0.000 0.251 328 K C 1.849 178.652 176.600 0.340 0.000 1.014 328 K CA -0.021 56.235 56.287 -0.052 0.000 0.913 328 K CB -0.071 32.293 32.500 -0.226 0.000 1.008 328 K HN 0.542 nan 8.250 nan 0.000 0.490 329 G N 1.406 110.412 108.800 0.342 0.000 2.450 329 G HA2 -0.274 3.688 3.960 0.004 0.000 0.220 329 G HA3 -0.274 3.688 3.960 0.004 0.000 0.220 329 G C 0.902 176.091 174.900 0.482 0.000 1.130 329 G CA 1.285 46.672 45.100 0.479 0.000 0.760 329 G HN 0.815 nan 8.290 nan 0.000 0.557 330 D N -0.987 119.593 120.400 0.300 0.000 2.363 330 D HA 0.239 4.882 4.640 0.004 0.000 0.220 330 D C 1.691 178.150 176.300 0.264 0.000 0.994 330 D CA 0.770 54.898 54.000 0.214 0.000 0.890 330 D CB -0.488 40.395 40.800 0.139 0.000 0.906 330 D HN 0.524 nan 8.370 nan 0.000 0.530 331 G N -0.215 108.805 108.800 0.367 0.000 2.141 331 G HA2 -0.219 3.744 3.960 0.004 0.000 0.231 331 G HA3 -0.219 3.744 3.960 0.004 0.000 0.231 331 G C 0.310 175.433 174.900 0.373 0.000 0.984 331 G CA 0.303 45.578 45.100 0.292 0.000 0.660 331 G HN 0.784 nan 8.290 nan 0.000 0.525 332 T N -0.925 113.776 114.554 0.245 0.000 2.867 332 T HA 0.740 5.092 4.350 0.004 0.000 0.282 332 T C 0.327 175.067 174.700 0.067 0.000 1.000 332 T CA -0.840 61.378 62.100 0.197 0.000 1.042 332 T CB 2.340 71.258 68.868 0.083 0.000 0.973 332 T HN 0.405 nan 8.240 nan 0.000 0.465 333 I N 3.594 124.167 120.570 0.005 0.000 2.342 333 I HA 0.294 4.466 4.170 0.004 0.000 0.291 333 I C -2.010 174.038 176.117 -0.115 0.000 1.010 333 I CA -2.532 58.673 61.300 -0.157 0.000 1.308 333 I CB 1.108 38.936 38.000 -0.286 0.000 1.400 333 I HN 0.454 nan 8.210 nan 0.000 0.488 334 P HA -0.050 nan 4.420 nan 0.000 0.264 334 P C 0.148 177.426 177.300 -0.037 0.000 1.179 334 P CA 0.068 63.115 63.100 -0.087 0.000 0.763 334 P CB 0.507 32.191 31.700 -0.028 0.000 0.806 335 D N 1.785 122.176 120.400 -0.016 0.000 2.116 335 D HA -0.163 4.480 4.640 0.004 0.000 0.193 335 D C 1.914 178.212 176.300 -0.004 0.000 0.998 335 D CA 1.478 55.474 54.000 -0.007 0.000 0.836 335 D CB -0.271 40.532 40.800 0.004 0.000 0.951 335 D HN 0.324 nan 8.370 nan 0.000 0.449 336 L N 0.625 121.851 121.223 0.005 0.000 2.012 336 L HA -0.191 4.151 4.340 0.004 0.000 0.210 336 L C 1.657 178.524 176.870 -0.006 0.000 1.073 336 L CA 1.312 56.153 54.840 0.002 0.000 0.748 336 L CB -0.335 41.729 42.059 0.009 0.000 0.891 336 L HN 0.057 nan 8.230 nan 0.000 0.431 340 R N 1.053 121.553 120.500 0.001 0.000 2.073 340 R HA 0.142 4.484 4.340 0.004 0.000 0.229 340 R C 2.496 178.807 176.300 0.018 0.000 1.120 340 R CA 1.406 57.502 56.100 -0.007 0.000 0.967 340 R CB -0.076 30.210 30.300 -0.024 0.000 0.862 340 R HN 0.177 nan 8.270 nan 0.000 0.436 341 L N 0.238 121.489 121.223 0.048 0.000 2.017 341 L HA -0.210 4.132 4.340 0.004 0.000 0.208 341 L C 2.222 179.161 176.870 0.114 0.000 1.073 341 L CA 1.326 56.230 54.840 0.108 0.000 0.745 341 L CB -0.427 41.711 42.059 0.132 0.000 0.894 341 L HN 0.231 nan 8.230 nan 0.000 0.432 342 L N -0.658 120.612 121.223 0.079 0.000 2.083 342 L HA -0.132 4.211 4.340 0.004 0.000 0.209 342 L C 2.596 179.513 176.870 0.079 0.000 1.083 342 L CA 1.269 56.155 54.840 0.077 0.000 0.752 342 L CB -0.964 41.125 42.059 0.049 0.000 0.899 342 L HN 0.331 nan 8.230 nan 0.000 0.433 343 G N -0.404 108.432 108.800 0.059 0.000 2.422 343 G HA2 -0.199 3.763 3.960 0.004 0.000 0.218 343 G HA3 -0.199 3.763 3.960 0.004 0.000 0.218 343 G C 1.636 176.588 174.900 0.086 0.000 1.140 343 G CA 0.196 45.332 45.100 0.060 0.000 0.775 343 G HN 0.226 nan 8.290 nan 0.000 0.545 344 L N 0.602 121.861 121.223 0.060 0.000 2.056 344 L HA 0.034 4.377 4.340 0.004 0.000 0.207 344 L C 2.937 179.902 176.870 0.157 0.000 1.078 344 L CA 1.375 56.243 54.840 0.047 0.000 0.749 344 L CB -0.463 41.571 42.059 -0.042 0.000 0.901 344 L HN 0.318 nan 8.230 nan 0.000 0.433 345 G N -1.171 107.732 108.800 0.171 0.000 2.432 345 G HA2 -0.245 3.717 3.960 0.004 0.000 0.219 345 G HA3 -0.245 3.717 3.960 0.004 0.000 0.219 345 G C 1.454 176.460 174.900 0.177 0.000 1.135 345 G CA 0.229 45.450 45.100 0.201 0.000 0.767 345 G HN 0.260 nan 8.290 nan 0.000 0.550 346 E N -0.162 120.133 120.200 0.160 0.000 2.072 346 E HA -0.103 4.250 4.350 0.004 0.000 0.191 346 E C 2.006 178.708 176.600 0.171 0.000 0.985 346 E CA 0.537 57.018 56.400 0.135 0.000 0.801 346 E CB -0.318 29.451 29.700 0.115 0.000 0.750 346 E HN 0.620 nan 8.360 nan 0.000 0.452 347 W N 1.308 122.650 121.300 0.070 0.000 2.338 347 W HA -0.160 4.502 4.660 0.004 0.000 0.304 347 W C 2.060 178.664 176.519 0.141 0.000 1.212 347 W CA 1.414 58.840 57.345 0.135 0.000 1.264 347 W CB -0.412 29.091 29.460 0.072 0.000 1.142 347 W HN 0.015 nan 8.180 nan 0.000 0.512 348 L N 0.369 121.743 121.223 0.251 0.000 2.141 348 L HA -0.157 4.185 4.340 0.004 0.000 0.209 348 L C 2.582 179.467 176.870 0.025 0.000 1.094 348 L CA 1.246 56.138 54.840 0.087 0.000 0.763 348 L CB -0.706 41.481 42.059 0.212 0.000 0.908 348 L HN -0.101 nan 8.230 nan 0.000 0.437 349 R N 0.613 121.141 120.500 0.048 0.000 2.120 349 R HA -0.137 4.205 4.340 0.004 0.000 0.234 349 R C 2.057 178.299 176.300 -0.097 0.000 1.123 349 R CA 1.557 57.667 56.100 0.016 0.000 0.975 349 R CB -0.112 30.204 30.300 0.026 0.000 0.866 349 R HN 0.235 nan 8.270 nan 0.000 0.446 350 K N -1.594 118.664 120.400 -0.236 0.000 2.044 350 K HA -0.054 4.268 4.320 0.004 0.000 0.204 350 K C 0.793 177.077 176.600 -0.528 0.000 1.049 350 K CA 1.281 57.281 56.287 -0.478 0.000 0.945 350 K CB 0.082 32.106 32.500 -0.793 0.000 0.724 350 K HN 0.206 nan 8.250 nan 0.000 0.440 351 Y N -0.334 119.679 120.300 -0.477 0.000 2.636 351 Y HA 0.216 4.768 4.550 0.004 0.000 0.260 351 Y C 1.704 177.225 175.900 -0.630 0.000 1.177 351 Y CA -0.469 57.229 58.100 -0.671 0.000 1.209 351 Y CB 0.445 38.044 38.460 -1.436 0.000 1.166 351 Y HN 0.092 nan 8.280 nan 0.000 0.531 352 G N -0.091 108.569 108.800 -0.233 0.000 2.432 352 G HA2 -0.257 3.706 3.960 0.004 0.000 0.219 352 G HA3 -0.257 3.706 3.960 0.004 0.000 0.219 352 G C 1.453 176.271 174.900 -0.138 0.000 1.135 352 G CA 1.096 46.083 45.100 -0.188 0.000 0.767 352 G HN 0.244 nan 8.290 nan 0.000 0.550 353 D N 0.815 121.188 120.400 -0.046 0.000 2.182 353 D HA -0.027 4.616 4.640 0.004 0.000 0.201 353 D C 2.617 178.615 176.300 -0.503 0.000 0.986 353 D CA 1.061 55.035 54.000 -0.042 0.000 0.847 353 D CB -0.133 40.809 40.800 0.237 0.000 0.942 353 D HN 0.305 nan 8.370 nan 0.000 0.467 354 A N -0.445 121.793 122.820 -0.970 0.000 2.238 354 A HA 0.059 4.382 4.320 0.004 0.000 0.208 354 A C 1.651 178.787 177.584 -0.746 0.000 1.177 354 A CA 0.294 51.380 52.037 -1.585 0.000 0.804 354 A CB 0.096 18.175 19.000 -1.535 0.000 0.823 354 A HN 0.132 nan 8.150 nan 0.000 0.482 355 I N -2.578 117.694 120.570 -0.496 0.000 3.674 355 I HA 0.156 4.328 4.170 0.004 0.000 0.248 355 I C -0.023 175.966 176.117 -0.214 0.000 1.134 355 I CA -0.034 61.057 61.300 -0.348 0.000 1.519 355 I CB -1.400 36.342 38.000 -0.429 0.000 1.598 355 I HN 0.186 nan 8.210 nan 0.000 0.442 356 Y N 2.585 122.855 120.300 -0.050 0.000 2.717 356 Y HA 0.348 4.900 4.550 0.004 0.000 0.330 356 Y C 1.679 177.580 175.900 0.002 0.000 1.217 356 Y CA 0.809 58.910 58.100 0.001 0.000 1.506 356 Y CB -0.513 37.964 38.460 0.028 0.000 1.268 356 Y HN 0.515 nan 8.280 nan 0.000 0.561 357 G N 1.467 110.379 108.800 0.185 0.000 2.168 357 G HA2 -0.303 3.659 3.960 0.004 0.000 0.263 357 G HA3 -0.303 3.659 3.960 0.004 0.000 0.263 357 G C 0.281 175.243 174.900 0.102 0.000 0.977 357 G CA 0.383 45.559 45.100 0.127 0.000 0.659 357 G HN 0.965 nan 8.290 nan 0.000 0.533 358 T N -1.725 112.875 114.554 0.078 0.000 2.874 358 T HA 0.746 5.099 4.350 0.004 0.000 0.281 358 T C 0.333 175.082 174.700 0.082 0.000 0.994 358 T CA 0.324 62.480 62.100 0.093 0.000 1.015 358 T CB 2.126 71.033 68.868 0.065 0.000 1.028 358 T HN 0.494 nan 8.240 nan 0.000 0.523 359 S N 0.052 115.819 115.700 0.111 0.000 2.677 359 S HA 0.660 5.133 4.470 0.004 0.000 0.304 359 S C 0.249 174.932 174.600 0.139 0.000 1.108 359 S CA -0.810 57.452 58.200 0.104 0.000 0.944 359 S CB 1.508 64.770 63.200 0.103 0.000 1.127 359 S HN 1.051 nan 8.310 nan 0.000 0.511 360 V N 0.201 120.193 119.914 0.131 0.000 2.924 360 V HA 0.416 4.539 4.120 0.004 0.000 0.305 360 V C 0.043 176.277 176.094 0.234 0.000 1.073 360 V CA -0.367 62.037 62.300 0.174 0.000 1.098 360 V CB 0.166 32.069 31.823 0.135 0.000 1.000 360 V HN 0.884 nan 8.190 nan 0.000 0.484 361 W N 2.148 123.482 121.300 0.057 0.000 2.119 361 W HA 0.448 5.110 4.660 0.004 0.000 0.530 361 W C 1.596 178.100 176.519 -0.025 0.000 1.988 361 W CA -0.029 57.318 57.345 0.004 0.000 2.234 361 W CB 0.753 30.200 29.460 -0.022 0.000 2.045 361 W HN 0.698 nan 8.180 nan 0.000 0.754 362 E N 0.400 120.077 120.200 -0.871 0.000 2.153 362 E HA -0.126 4.227 4.350 0.004 0.000 0.194 362 E C 0.280 176.668 176.600 -0.353 0.000 0.988 362 E CA 1.451 57.397 56.400 -0.757 0.000 0.811 362 E CB -0.062 28.898 29.700 -1.235 0.000 0.746 362 E HN 0.250 nan 8.360 nan 0.000 0.466 363 R N -1.336 119.067 120.500 -0.162 0.000 2.739 363 R HA 0.279 4.622 4.340 0.004 0.000 0.271 363 R C 1.068 177.567 176.300 0.332 0.000 1.010 363 R CA 0.043 56.187 56.100 0.073 0.000 0.897 363 R CB 0.183 30.513 30.300 0.050 0.000 1.236 363 R HN 0.138 nan 8.270 nan 0.000 0.466 364 C N -0.945 118.514 119.300 0.264 0.000 2.446 364 C HA 0.291 4.753 4.460 0.004 0.000 0.277 364 C C 0.810 175.995 174.990 0.325 0.000 1.275 364 C CA 0.143 59.328 59.018 0.278 0.000 1.727 364 C CB -0.840 26.994 27.740 0.157 0.000 2.010 364 C HN 0.591 nan 8.230 nan 0.000 0.486 365 C N 0.730 120.208 119.300 0.298 0.000 2.889 365 C HA 0.935 5.397 4.460 0.004 0.000 0.307 365 C C 0.364 175.479 174.990 0.208 0.000 1.251 365 C CA 0.264 59.347 59.018 0.108 0.000 1.593 365 C CB 0.991 28.750 27.740 0.030 0.000 2.104 365 C HN 0.963 nan 8.230 nan 0.000 0.476 366 A N 1.406 124.220 122.820 -0.011 0.000 2.515 366 A HA 1.009 5.332 4.320 0.004 0.000 0.299 366 A C -1.691 175.838 177.584 -0.093 0.000 1.179 366 A CA -0.673 51.387 52.037 0.038 0.000 0.656 366 A CB 1.459 20.571 19.000 0.186 0.000 1.306 366 A HN 1.012 nan 8.150 nan 0.000 0.459 367 K N -0.859 119.510 120.400 -0.051 0.000 2.556 367 K HA 0.698 5.021 4.320 0.004 0.000 0.274 367 K C -0.335 176.254 176.600 -0.018 0.000 0.966 367 K CA -0.126 56.120 56.287 -0.068 0.000 0.865 367 K CB 1.501 33.975 32.500 -0.043 0.000 1.444 367 K HN 0.970 nan 8.250 nan 0.000 0.433 368 T N -2.263 112.294 114.554 0.006 0.000 2.770 368 T HA 0.134 4.487 4.350 0.004 0.000 0.281 368 T C 1.026 175.754 174.700 0.046 0.000 0.981 368 T CA -0.176 61.961 62.100 0.060 0.000 0.955 368 T CB 1.168 70.110 68.868 0.124 0.000 1.060 368 T HN 0.828 nan 8.240 nan 0.000 0.531 369 E N -0.190 120.043 120.200 0.054 0.000 2.077 369 E HA -0.169 4.183 4.350 0.004 0.000 0.193 369 E C 1.573 178.192 176.600 0.033 0.000 0.989 369 E CA 1.239 57.664 56.400 0.041 0.000 0.800 369 E CB -0.212 29.513 29.700 0.043 0.000 0.746 369 E HN 0.805 nan 8.360 nan 0.000 0.452 370 D N -1.430 118.993 120.400 0.038 0.000 2.218 370 D HA -0.077 4.566 4.640 0.004 0.000 0.204 370 D C 0.980 177.293 176.300 0.022 0.000 0.976 370 D CA 1.542 55.560 54.000 0.030 0.000 0.853 370 D CB 0.129 40.951 40.800 0.036 0.000 0.939 370 D HN 0.362 nan 8.370 nan 0.000 0.481 371 G N -1.290 107.522 108.800 0.020 0.000 2.154 371 G HA2 -0.198 3.764 3.960 0.004 0.000 0.186 371 G HA3 -0.198 3.764 3.960 0.004 0.000 0.186 371 G C 0.226 175.122 174.900 -0.007 0.000 1.000 371 G CA 0.128 45.231 45.100 0.004 0.000 0.664 371 G HN 0.287 nan 8.290 nan 0.000 0.513 372 T N 2.508 117.067 114.554 0.009 0.000 2.779 372 T HA 0.423 4.776 4.350 0.004 0.000 0.296 372 T C 0.382 175.040 174.700 -0.070 0.000 0.938 372 T CA -0.148 61.951 62.100 -0.002 0.000 1.119 372 T CB 1.390 70.314 68.868 0.094 0.000 0.891 372 T HN 0.269 nan 8.240 nan 0.000 0.526 373 E N 2.634 122.750 120.200 -0.140 0.000 2.398 373 E HA 0.270 4.622 4.350 0.004 0.000 0.263 373 E C -0.093 176.315 176.600 -0.320 0.000 1.046 373 E CA 0.128 56.402 56.400 -0.211 0.000 0.908 373 E CB 1.078 30.640 29.700 -0.229 0.000 0.963 373 E HN 0.526 nan 8.360 nan 0.000 0.431 374 I N 2.327 122.653 120.570 -0.406 0.000 2.647 374 I HA 0.326 4.498 4.170 0.004 0.000 0.295 374 I C -0.123 175.604 176.117 -0.650 0.000 1.078 374 I CA -0.851 60.055 61.300 -0.657 0.000 1.048 374 I CB 1.663 39.151 38.000 -0.854 0.000 1.239 374 I HN 0.079 nan 8.210 nan 0.000 0.421 375 R N 4.558 124.643 120.500 -0.692 0.000 2.686 375 R HA 0.592 4.935 4.340 0.004 0.000 0.286 375 R C -1.602 174.328 176.300 -0.618 0.000 0.969 375 R CA -0.820 54.961 56.100 -0.532 0.000 0.898 375 R CB 1.929 32.065 30.300 -0.275 0.000 1.183 375 R HN 0.366 nan 8.270 nan 0.000 0.456 376 F N 0.381 120.307 119.950 -0.040 0.000 2.469 376 F HA 0.484 5.013 4.527 0.004 0.000 0.332 376 F C 1.017 176.841 175.800 0.040 0.000 1.103 376 F CA -0.574 57.403 58.000 -0.038 0.000 0.979 376 F CB 2.210 41.229 39.000 0.031 0.000 1.137 376 F HN 0.446 nan 8.300 nan 0.000 0.463 377 T N 0.191 114.880 114.554 0.224 0.000 2.907 377 T HA 0.708 5.061 4.350 0.004 0.000 0.290 377 T C -1.038 173.826 174.700 0.273 0.000 1.066 377 T CA -1.086 61.149 62.100 0.224 0.000 1.012 377 T CB 2.466 71.406 68.868 0.119 0.000 1.184 377 T HN 0.743 nan 8.240 nan 0.000 0.522 378 R N 0.126 120.791 120.500 0.274 0.000 2.564 378 R HA 0.562 4.905 4.340 0.004 0.000 0.284 378 R C -1.647 174.800 176.300 0.246 0.000 1.031 378 R CA -0.738 55.494 56.100 0.220 0.000 0.904 378 R CB 1.648 32.097 30.300 0.247 0.000 1.199 378 R HN 0.771 nan 8.270 nan 0.000 0.443 379 K N 4.408 124.943 120.400 0.224 0.000 2.616 379 K HA 0.332 4.654 4.320 0.004 0.000 0.241 379 K C -0.378 176.287 176.600 0.108 0.000 0.961 379 K CA -0.510 55.903 56.287 0.211 0.000 0.942 379 K CB 0.599 33.313 32.500 0.357 0.000 1.153 379 K HN 0.915 nan 8.250 nan 0.000 0.452 380 C N 1.553 120.910 119.300 0.094 0.000 0.336 380 C HA -0.300 4.163 4.460 0.004 0.000 0.023 380 C C 1.608 176.629 174.990 0.052 0.000 0.209 380 C CA 0.630 59.688 59.018 0.065 0.000 0.510 380 C CB -1.415 26.357 27.740 0.053 0.000 3.212 380 C HN 0.907 nan 8.230 nan 0.000 1.117 381 N N 1.708 120.421 118.700 0.022 0.000 2.446 381 N HA 0.063 4.805 4.740 0.004 0.000 0.179 381 N C 0.454 175.933 175.510 -0.051 0.000 1.054 381 N CA 0.739 53.794 53.050 0.008 0.000 0.905 381 N CB -0.240 38.247 38.487 0.001 0.000 0.973 381 N HN 0.645 nan 8.380 nan 0.000 0.448 382 R N 0.926 121.359 120.500 -0.112 0.000 2.438 382 R HA 0.302 4.645 4.340 0.004 0.000 0.287 382 R C 0.144 176.222 176.300 -0.371 0.000 1.077 382 R CA -0.060 55.862 56.100 -0.297 0.000 1.034 382 R CB 1.372 31.413 30.300 -0.433 0.000 0.993 382 R HN 0.094 nan 8.270 nan 0.000 0.459 383 I N 3.813 124.080 120.570 -0.504 0.000 2.411 383 I HA 0.311 4.483 4.170 0.004 0.000 0.284 383 I C -1.269 174.542 176.117 -0.510 0.000 1.012 383 I CA -0.789 60.167 61.300 -0.572 0.000 1.119 383 I CB 0.589 37.963 38.000 -1.043 0.000 1.261 383 I HN 0.468 nan 8.210 nan 0.000 0.448 384 F N 6.379 126.221 119.950 -0.180 0.000 2.412 384 F HA 0.338 4.867 4.527 0.004 0.000 0.348 384 F C 0.364 176.091 175.800 -0.122 0.000 1.102 384 F CA -0.465 57.449 58.000 -0.144 0.000 1.196 384 F CB 1.474 40.368 39.000 -0.176 0.000 1.144 384 F HN 0.121 nan 8.300 nan 0.000 0.541 385 V N 5.654 125.597 119.914 0.049 0.000 2.293 385 V HA 0.334 4.456 4.120 0.004 0.000 0.275 385 V C -0.081 175.937 176.094 -0.127 0.000 1.021 385 V CA -0.577 61.657 62.300 -0.110 0.000 0.815 385 V CB 0.715 32.512 31.823 -0.043 0.000 1.025 385 V HN 0.529 nan 8.190 nan 0.000 0.448 386 I N 5.210 125.619 120.570 -0.269 0.000 2.328 386 I HA 0.423 4.595 4.170 0.004 0.000 0.287 386 I C -0.582 175.383 176.117 -0.254 0.000 1.012 386 I CA -0.261 60.948 61.300 -0.152 0.000 1.195 386 I CB 1.034 38.951 38.000 -0.138 0.000 1.350 386 I HN 0.348 nan 8.210 nan 0.000 0.464 387 F N 6.249 126.083 119.950 -0.195 0.000 2.420 387 F HA 0.224 4.753 4.527 0.004 0.000 0.352 387 F C 0.248 175.892 175.800 -0.261 0.000 1.108 387 F CA -0.676 57.201 58.000 -0.206 0.000 1.162 387 F CB 0.722 39.649 39.000 -0.121 0.000 1.118 387 F HN 0.234 nan 8.300 nan 0.000 0.510 388 L N 4.179 125.225 121.223 -0.294 0.000 2.391 388 L HA 0.465 4.807 4.340 0.004 0.000 0.249 388 L C 0.582 177.156 176.870 -0.494 0.000 1.308 388 L CA -0.270 54.105 54.840 -0.776 0.000 1.209 388 L CB -1.359 40.014 42.059 -1.143 0.000 1.401 388 L HN 0.784 nan 8.230 nan 0.000 0.416 389 G N 1.863 110.636 108.800 -0.046 0.000 2.340 389 G HA2 0.083 4.046 3.960 0.004 0.000 0.527 389 G HA3 0.083 4.046 3.960 0.004 0.000 0.527 389 G C -1.278 173.672 174.900 0.084 0.000 1.381 389 G CA -1.037 44.125 45.100 0.104 0.000 1.001 389 G HN 0.106 nan 8.290 nan 0.000 0.626 390 I N 2.128 122.733 120.570 0.058 0.000 2.382 390 I HA 0.342 4.514 4.170 0.004 0.000 0.285 390 I C -1.848 174.253 176.117 -0.026 0.000 1.007 390 I CA -1.843 59.455 61.300 -0.004 0.000 1.142 390 I CB 1.999 40.017 38.000 0.030 0.000 1.289 390 I HN 0.267 nan 8.210 nan 0.000 0.453 391 P HA 0.108 nan 4.420 nan 0.000 0.268 391 P C 0.596 177.871 177.300 -0.042 0.000 1.208 391 P CA -0.088 62.978 63.100 -0.057 0.000 0.777 391 P CB 0.603 32.238 31.700 -0.108 0.000 0.875 392 T N -0.844 113.699 114.554 -0.018 0.000 3.009 392 T HA 0.147 4.499 4.350 0.004 0.000 0.258 392 T C 0.979 175.669 174.700 -0.016 0.000 1.063 392 T CA 1.022 63.115 62.100 -0.012 0.000 1.139 392 T CB -0.178 68.689 68.868 -0.001 0.000 0.890 392 T HN 0.604 nan 8.240 nan 0.000 0.471 393 G N 0.037 108.827 108.800 -0.017 0.000 2.509 393 G HA2 0.444 4.406 3.960 0.004 0.000 0.328 393 G HA3 0.444 4.406 3.960 0.004 0.000 0.328 393 G C 0.225 175.112 174.900 -0.021 0.000 1.194 393 G CA -0.485 44.607 45.100 -0.013 0.000 0.967 393 G HN 0.135 nan 8.290 nan 0.000 0.488 394 E N -0.462 119.729 120.200 -0.014 0.000 2.107 394 E HA -0.054 4.298 4.350 0.004 0.000 0.191 394 E C 0.850 177.450 176.600 0.000 0.000 0.982 394 E CA 0.536 56.928 56.400 -0.013 0.000 0.809 394 E CB 0.159 29.854 29.700 -0.009 0.000 0.756 394 E HN 0.314 nan 8.360 nan 0.000 0.459 395 K N 1.981 122.387 120.400 0.010 0.000 2.278 395 K HA 0.162 4.484 4.320 0.004 0.000 0.289 395 K C -0.715 175.905 176.600 0.034 0.000 1.080 395 K CA -0.048 56.255 56.287 0.027 0.000 0.934 395 K CB 0.096 32.612 32.500 0.027 0.000 1.093 395 K HN -0.031 nan 8.250 nan 0.000 0.459 396 I N 4.403 125.002 120.570 0.049 0.000 2.353 396 I HA 0.193 4.366 4.170 0.004 0.000 0.293 396 I C -0.447 175.738 176.117 0.113 0.000 0.992 396 I CA -1.108 60.240 61.300 0.080 0.000 1.268 396 I CB 1.786 39.834 38.000 0.081 0.000 1.387 396 I HN 0.169 nan 8.210 nan 0.000 0.478 397 V N 7.467 127.449 119.914 0.114 0.000 2.378 397 V HA 0.417 4.539 4.120 0.004 0.000 0.288 397 V C 0.052 176.216 176.094 0.116 0.000 1.016 397 V CA -0.460 61.904 62.300 0.107 0.000 0.840 397 V CB 1.555 33.424 31.823 0.077 0.000 0.994 397 V HN 0.485 nan 8.190 nan 0.000 0.431 398 I N 4.335 124.980 120.570 0.124 0.000 2.365 398 I HA 0.360 4.532 4.170 0.004 0.000 0.291 398 I C 0.538 176.709 176.117 0.091 0.000 1.004 398 I CA -0.438 60.924 61.300 0.104 0.000 1.311 398 I CB 1.052 39.121 38.000 0.115 0.000 1.401 398 I HN 0.538 nan 8.210 nan 0.000 0.491 399 E N 4.211 124.455 120.200 0.073 0.000 2.373 399 E HA 0.072 4.425 4.350 0.004 0.000 0.263 399 E C -0.237 176.410 176.600 0.078 0.000 1.073 399 E CA -0.148 56.291 56.400 0.065 0.000 0.894 399 E CB 0.569 30.298 29.700 0.048 0.000 1.008 399 E HN 0.542 nan 8.360 nan 0.000 0.420 400 D N -0.186 120.253 120.400 0.065 0.000 2.955 400 D HA -0.224 4.419 4.640 0.004 0.000 0.226 400 D C -0.704 175.642 176.300 0.077 0.000 1.178 400 D CA 0.742 54.779 54.000 0.062 0.000 0.808 400 D CB -0.947 39.885 40.800 0.054 0.000 1.099 400 D HN 0.134 nan 8.370 nan 0.000 0.421 401 L N 0.041 121.321 121.223 0.095 0.000 2.386 401 L HA 0.565 4.907 4.340 0.004 0.000 0.271 401 L C -0.800 176.132 176.870 0.102 0.000 0.993 401 L CA -0.398 54.510 54.840 0.112 0.000 0.819 401 L CB 1.829 43.984 42.059 0.159 0.000 1.294 401 L HN -0.002 nan 8.230 nan 0.000 0.414 402 N N 3.664 122.423 118.700 0.099 0.000 2.229 402 N HA 0.633 5.376 4.740 0.004 0.000 0.298 402 N C -1.902 173.677 175.510 0.116 0.000 1.114 402 N CA -0.715 52.396 53.050 0.102 0.000 0.776 402 N CB 2.030 40.562 38.487 0.076 0.000 1.501 402 N HN 0.341 nan 8.380 nan 0.000 0.474 403 L N 1.600 122.903 121.223 0.133 0.000 2.362 403 L HA 0.378 4.720 4.340 0.004 0.000 0.275 403 L C 0.569 177.536 176.870 0.162 0.000 0.998 403 L CA -0.316 54.602 54.840 0.130 0.000 0.820 403 L CB 1.539 43.648 42.059 0.084 0.000 1.270 403 L HN 0.638 nan 8.230 nan 0.000 0.415 404 S N 3.062 118.838 115.700 0.127 0.000 2.617 404 S HA 0.645 5.117 4.470 0.004 0.000 0.255 404 S C 0.403 175.111 174.600 0.180 0.000 1.318 404 S CA -0.166 58.107 58.200 0.122 0.000 0.978 404 S CB 0.508 63.757 63.200 0.082 0.000 0.961 404 S HN 0.910 nan 8.310 nan 0.000 0.582 405 A N 0.274 123.181 122.820 0.146 0.000 2.511 405 A HA 0.605 4.928 4.320 0.004 0.000 0.242 405 A C 0.877 178.577 177.584 0.193 0.000 1.069 405 A CA 0.330 52.472 52.037 0.176 0.000 0.763 405 A CB -0.985 18.071 19.000 0.092 0.000 1.001 405 A HN 1.720 nan 8.150 nan 0.000 0.498 406 G N 0.021 109.008 108.800 0.312 0.000 2.512 406 G HA2 0.600 4.563 3.960 0.004 0.000 0.186 406 G HA3 0.600 4.563 3.960 0.004 0.000 0.186 406 G C -0.487 174.570 174.900 0.261 0.000 1.189 406 G CA 0.393 45.612 45.100 0.197 0.000 0.994 406 G HN 1.700 nan 8.290 nan 0.000 0.506 407 T N -1.807 112.801 114.554 0.090 0.000 2.937 407 T HA 0.640 4.992 4.350 0.004 0.000 0.297 407 T C -1.058 173.570 174.700 -0.120 0.000 0.991 407 T CA -0.532 61.624 62.100 0.092 0.000 0.990 407 T CB 1.539 70.451 68.868 0.073 0.000 0.991 407 T HN 0.834 nan 8.240 nan 0.000 0.440 408 V N 4.533 124.333 119.914 -0.191 0.000 2.427 408 V HA 0.642 4.764 4.120 0.004 0.000 0.286 408 V C 0.215 176.299 176.094 -0.016 0.000 1.034 408 V CA -0.811 61.348 62.300 -0.235 0.000 0.893 408 V CB 1.300 32.854 31.823 -0.448 0.000 0.982 408 V HN 0.876 nan 8.190 nan 0.000 0.452 409 R N 1.888 122.391 120.500 0.005 0.000 2.750 409 R HA 0.446 4.788 4.340 0.004 0.000 0.281 409 R C -0.501 175.878 176.300 0.130 0.000 0.972 409 R CA -0.902 55.241 56.100 0.071 0.000 0.912 409 R CB 1.914 32.241 30.300 0.046 0.000 1.187 409 R HN 0.807 nan 8.270 nan 0.000 0.464 410 H N 2.959 122.071 119.070 0.070 0.000 2.929 410 H HA -0.041 4.517 4.556 0.004 0.000 0.317 410 H C 0.157 175.565 175.328 0.133 0.000 1.031 410 H CA 0.433 56.542 56.048 0.103 0.000 1.466 410 H CB 0.608 30.407 29.762 0.061 0.000 1.482 410 H HN 0.640 nan 8.280 nan 0.000 0.561 411 F N 5.186 124.923 119.950 -0.356 0.000 2.113 411 F HA -0.187 4.343 4.527 0.004 0.000 0.297 411 F C 1.782 177.475 175.800 -0.179 0.000 1.103 411 F CA 0.918 58.830 58.000 -0.148 0.000 1.248 411 F CB -0.076 38.928 39.000 0.006 0.000 0.999 411 F HN 0.510 nan 8.300 nan 0.000 0.475 412 L N 0.465 121.441 121.223 -0.411 0.000 2.056 412 L HA -0.117 4.225 4.340 0.004 0.000 0.207 412 L C 2.525 179.268 176.870 -0.212 0.000 1.078 412 L CA 2.486 57.123 54.840 -0.339 0.000 0.749 412 L CB -0.995 41.009 42.059 -0.092 0.000 0.901 412 L HN 0.446 nan 8.230 nan 0.000 0.433 413 T N -4.957 109.623 114.554 0.043 0.000 3.037 413 T HA 0.290 4.643 4.350 0.004 0.000 0.251 413 T C 1.495 176.194 174.700 -0.002 0.000 1.079 413 T CA 0.372 62.504 62.100 0.054 0.000 1.067 413 T CB 0.040 68.993 68.868 0.142 0.000 0.948 413 T HN 0.494 nan 8.240 nan 0.000 0.496 414 G N 1.322 110.109 108.800 -0.021 0.000 2.162 414 G HA2 -0.241 3.721 3.960 0.004 0.000 0.260 414 G HA3 -0.241 3.721 3.960 0.004 0.000 0.260 414 G C -0.108 174.814 174.900 0.036 0.000 0.976 414 G CA 0.089 45.174 45.100 -0.026 0.000 0.655 414 G HN 0.593 nan 8.290 nan 0.000 0.533 415 E N 0.381 120.633 120.200 0.086 0.000 2.376 415 E HA 0.244 4.596 4.350 0.004 0.000 0.266 415 E C 1.038 177.686 176.600 0.080 0.000 1.009 415 E CA -0.346 56.095 56.400 0.068 0.000 0.902 415 E CB 0.608 30.337 29.700 0.049 0.000 0.972 415 E HN 0.453 nan 8.360 nan 0.000 0.439 416 R N 2.642 123.178 120.500 0.061 0.000 2.643 416 R HA 0.225 4.568 4.340 0.004 0.000 0.270 416 R C -0.480 175.874 176.300 0.089 0.000 1.061 416 R CA 0.227 56.372 56.100 0.075 0.000 1.107 416 R CB 0.375 30.714 30.300 0.065 0.000 0.999 416 R HN 0.387 nan 8.270 nan 0.000 0.460 417 L N 1.740 123.037 121.223 0.125 0.000 2.422 417 L HA 0.350 4.693 4.340 0.004 0.000 0.264 417 L C -0.507 176.488 176.870 0.209 0.000 0.984 417 L CA -0.937 53.987 54.840 0.141 0.000 0.819 417 L CB 2.181 44.325 42.059 0.142 0.000 1.330 417 L HN 0.680 nan 8.230 nan 0.000 0.410 418 S N 2.414 118.206 115.700 0.153 0.000 2.528 418 S HA 0.604 5.076 4.470 0.004 0.000 0.277 418 S C -0.701 174.031 174.600 0.220 0.000 1.297 418 S CA -0.342 57.934 58.200 0.127 0.000 1.052 418 S CB 0.089 63.316 63.200 0.044 0.000 0.917 418 S HN 0.397 nan 8.310 nan 0.000 0.492 419 F N 1.606 121.575 119.950 0.032 0.000 2.613 419 F HA 0.854 5.384 4.527 0.004 0.000 0.314 419 F C -0.813 175.006 175.800 0.033 0.000 1.075 419 F CA -1.144 56.879 58.000 0.038 0.000 0.945 419 F CB 1.501 40.528 39.000 0.045 0.000 1.310 419 F HN 0.678 nan 8.300 nan 0.000 0.467 420 K N 1.586 122.029 120.400 0.070 0.000 2.546 420 K HA 0.402 4.725 4.320 0.004 0.000 0.264 420 K C -1.875 174.783 176.600 0.097 0.000 0.937 420 K CA -0.863 55.408 56.287 -0.027 0.000 0.833 420 K CB 1.750 34.224 32.500 -0.044 0.000 1.378 420 K HN 0.788 nan 8.250 nan 0.000 0.432 421 N N 1.772 120.514 118.700 0.070 0.000 2.419 421 N HA 0.241 4.983 4.740 0.004 0.000 0.264 421 N C -1.225 174.317 175.510 0.052 0.000 1.031 421 N CA -0.267 52.834 53.050 0.084 0.000 0.951 421 N CB 1.650 40.185 38.487 0.080 0.000 1.101 421 N HN 0.227 nan 8.380 nan 0.000 0.488 422 V N 1.912 121.861 119.914 0.057 0.000 2.305 422 V HA 0.537 4.660 4.120 0.004 0.000 0.275 422 V C 1.016 177.134 176.094 0.041 0.000 1.020 422 V CA -0.197 62.129 62.300 0.042 0.000 0.811 422 V CB 0.299 32.147 31.823 0.042 0.000 1.031 422 V HN 0.963 nan 8.190 nan 0.000 0.439 423 G N 5.551 114.371 108.800 0.033 0.000 2.536 423 G HA2 -0.315 3.647 3.960 0.004 0.000 0.280 423 G HA3 -0.315 3.647 3.960 0.004 0.000 0.280 423 G C 0.788 175.710 174.900 0.036 0.000 1.152 423 G CA 0.634 45.753 45.100 0.031 0.000 0.970 423 G HN 0.836 nan 8.290 nan 0.000 0.549 424 K N 1.067 121.489 120.400 0.036 0.000 2.400 424 K HA 0.192 4.514 4.320 0.004 0.000 0.194 424 K C 0.722 177.354 176.600 0.054 0.000 1.033 424 K CA 0.635 56.946 56.287 0.040 0.000 1.021 424 K CB 0.026 32.546 32.500 0.033 0.000 0.808 424 K HN 0.391 nan 8.250 nan 0.000 0.505 425 N N 1.371 120.106 118.700 0.058 0.000 2.447 425 N HA 0.266 5.009 4.740 0.004 0.000 0.271 425 N C -1.084 174.479 175.510 0.088 0.000 1.226 425 N CA -0.616 52.477 53.050 0.072 0.000 0.980 425 N CB 1.134 39.660 38.487 0.065 0.000 1.206 425 N HN 0.043 nan 8.380 nan 0.000 0.558 426 L N 0.185 121.471 121.223 0.106 0.000 2.372 426 L HA 0.326 4.668 4.340 0.004 0.000 0.273 426 L C -0.712 176.240 176.870 0.137 0.000 0.989 426 L CA -0.333 54.586 54.840 0.132 0.000 0.841 426 L CB 1.026 43.173 42.059 0.148 0.000 1.225 426 L HN 0.389 nan 8.230 nan 0.000 0.414 427 E N 6.351 126.630 120.200 0.130 0.000 2.130 427 E HA 0.398 4.750 4.350 0.004 0.000 0.284 427 E C -0.825 175.870 176.600 0.158 0.000 1.018 427 E CA -0.163 56.310 56.400 0.121 0.000 0.817 427 E CB 1.448 31.198 29.700 0.084 0.000 1.078 427 E HN 0.534 nan 8.360 nan 0.000 0.396 428 I N 2.010 122.676 120.570 0.160 0.000 2.493 428 I HA 0.244 4.416 4.170 0.004 0.000 0.298 428 I C -0.032 176.154 176.117 0.114 0.000 0.998 428 I CA -0.629 60.774 61.300 0.172 0.000 1.137 428 I CB 2.152 40.260 38.000 0.180 0.000 1.310 428 I HN 0.310 nan 8.210 nan 0.000 0.445 429 T N 5.052 119.668 114.554 0.102 0.000 2.791 429 T HA 0.446 4.798 4.350 0.004 0.000 0.288 429 T C -0.439 174.289 174.700 0.046 0.000 0.999 429 T CA -0.416 61.720 62.100 0.059 0.000 0.952 429 T CB 1.273 70.171 68.868 0.049 0.000 0.938 429 T HN 0.180 nan 8.240 nan 0.000 0.444 430 V N 6.599 126.522 119.914 0.015 0.000 2.409 430 V HA 0.380 4.502 4.120 0.004 0.000 0.291 430 V C -2.277 173.794 176.094 -0.039 0.000 1.020 430 V CA -2.437 59.856 62.300 -0.011 0.000 0.848 430 V CB 1.394 33.199 31.823 -0.030 0.000 0.990 430 V HN 0.633 nan 8.190 nan 0.000 0.430 431 P HA 0.081 nan 4.420 nan 0.000 0.266 431 P C 0.564 177.819 177.300 -0.076 0.000 1.195 431 P CA -0.144 62.921 63.100 -0.058 0.000 0.768 431 P CB 0.891 32.553 31.700 -0.064 0.000 0.838 432 K N 5.161 125.529 120.400 -0.053 0.000 2.063 432 K HA -0.219 4.104 4.320 0.004 0.000 0.208 432 K C 1.842 178.407 176.600 -0.059 0.000 1.048 432 K CA 1.999 58.257 56.287 -0.049 0.000 0.928 432 K CB -0.518 31.964 32.500 -0.031 0.000 0.713 432 K HN 0.438 nan 8.250 nan 0.000 0.442 433 K N 0.459 120.823 120.400 -0.061 0.000 2.074 433 K HA -0.204 4.119 4.320 0.004 0.000 0.209 433 K C 1.845 178.386 176.600 -0.099 0.000 1.048 433 K CA 1.941 58.190 56.287 -0.063 0.000 0.926 433 K CB -0.382 32.085 32.500 -0.055 0.000 0.713 433 K HN 0.240 nan 8.250 nan 0.000 0.444 434 L N 0.856 121.972 121.223 -0.179 0.000 2.095 434 L HA -0.080 4.262 4.340 0.004 0.000 0.204 434 L C 2.609 179.338 176.870 -0.234 0.000 1.080 434 L CA 0.633 55.258 54.840 -0.358 0.000 0.759 434 L CB -0.451 41.169 42.059 -0.732 0.000 0.914 434 L HN 0.161 nan 8.230 nan 0.000 0.439 435 L N -0.095 121.046 121.223 -0.135 0.000 2.042 435 L HA -0.232 4.111 4.340 0.004 0.000 0.210 435 L C 2.400 179.282 176.870 0.020 0.000 1.076 435 L CA 1.435 56.257 54.840 -0.029 0.000 0.749 435 L CB -0.553 41.480 42.059 -0.044 0.000 0.893 435 L HN 0.297 nan 8.230 nan 0.000 0.432 436 E N -0.786 119.414 120.200 -0.001 0.000 2.333 436 E HA -0.157 4.196 4.350 0.004 0.000 0.198 436 E C 1.981 178.607 176.600 0.043 0.000 1.007 436 E CA 1.198 57.609 56.400 0.019 0.000 0.845 436 E CB 0.015 29.716 29.700 0.002 0.000 0.766 436 E HN 0.424 nan 8.360 nan 0.000 0.507 437 T N 0.773 115.357 114.554 0.050 0.000 2.942 437 T HA -0.053 4.299 4.350 0.004 0.000 0.265 437 T C 0.565 175.359 174.700 0.157 0.000 1.062 437 T CA 0.478 62.629 62.100 0.086 0.000 1.139 437 T CB 0.030 68.947 68.868 0.080 0.000 0.883 437 T HN 0.099 nan 8.240 nan 0.000 0.468 438 D N 1.472 122.006 120.400 0.222 0.000 2.357 438 D HA 0.233 4.875 4.640 0.004 0.000 0.242 438 D C -0.236 176.228 176.300 0.273 0.000 1.153 438 D CA 0.324 54.516 54.000 0.321 0.000 0.918 438 D CB 1.111 42.117 40.800 0.342 0.000 1.181 438 D HN 0.079 nan 8.370 nan 0.000 0.435 439 S N 0.898 116.832 115.700 0.390 0.000 2.596 439 S HA 0.436 4.908 4.470 0.004 0.000 0.318 439 S C 0.971 175.806 174.600 0.392 0.000 1.097 439 S CA -0.543 57.862 58.200 0.341 0.000 1.080 439 S CB -0.105 63.302 63.200 0.345 0.000 0.991 439 S HN 0.580 nan 8.310 nan 0.000 0.471 440 I N 1.682 122.391 120.570 0.232 0.000 4.431 440 I HA -0.288 3.885 4.170 0.004 0.000 0.062 440 I C 0.523 176.756 176.117 0.194 0.000 0.596 440 I CA 1.622 63.017 61.300 0.158 0.000 1.045 440 I CB -1.787 36.238 38.000 0.041 0.000 0.935 440 I HN 0.688 nan 8.210 nan 0.000 0.166 441 T N 0.911 115.588 114.554 0.205 0.000 2.824 441 T HA 0.643 4.996 4.350 0.004 0.000 0.282 441 T C -0.589 174.128 174.700 0.028 0.000 0.993 441 T CA -0.706 61.456 62.100 0.104 0.000 0.967 441 T CB 2.531 71.452 68.868 0.089 0.000 0.960 441 T HN 0.328 nan 8.240 nan 0.000 0.441 442 L N 3.900 125.155 121.223 0.053 0.000 2.360 442 L HA 0.538 4.880 4.340 0.004 0.000 0.276 442 L C -1.035 175.904 176.870 0.115 0.000 1.121 442 L CA -0.380 54.465 54.840 0.009 0.000 0.845 442 L CB 0.651 42.513 42.059 -0.328 0.000 1.143 442 L HN 0.611 nan 8.230 nan 0.000 0.452 443 V N 6.616 126.592 119.914 0.103 0.000 2.487 443 V HA 0.459 4.582 4.120 0.004 0.000 0.298 443 V C 0.251 176.448 176.094 0.173 0.000 1.028 443 V CA -0.539 61.833 62.300 0.121 0.000 0.860 443 V CB 1.842 33.645 31.823 -0.033 0.000 0.991 443 V HN 0.682 nan 8.190 nan 0.000 0.427 444 L N 2.858 124.215 121.223 0.224 0.000 2.341 444 L HA 0.810 5.153 4.340 0.004 0.000 0.267 444 L C -0.271 176.687 176.870 0.148 0.000 1.022 444 L CA -0.735 54.220 54.840 0.192 0.000 0.844 444 L CB 1.849 44.032 42.059 0.207 0.000 1.436 444 L HN 0.718 nan 8.230 nan 0.000 0.483 445 E N 0.315 120.541 120.200 0.043 0.000 2.415 445 E HA 0.533 4.886 4.350 0.004 0.000 0.302 445 E C -2.013 174.477 176.600 -0.183 0.000 0.907 445 E CA -0.492 55.848 56.400 -0.100 0.000 0.798 445 E CB 1.848 31.570 29.700 0.037 0.000 1.315 445 E HN 0.669 nan 8.360 nan 0.000 0.396 446 A N 3.715 126.364 122.820 -0.286 0.000 2.318 446 A HA 0.606 4.929 4.320 0.004 0.000 0.317 446 A C -0.861 176.570 177.584 -0.254 0.000 1.159 446 A CA -0.609 51.255 52.037 -0.289 0.000 0.799 446 A CB 1.422 20.219 19.000 -0.339 0.000 1.194 446 A HN 0.312 nan 8.150 nan 0.000 0.479 447 V N 3.947 123.753 119.914 -0.180 0.000 2.333 447 V HA 0.232 4.354 4.120 0.004 0.000 0.274 447 V C 0.415 176.467 176.094 -0.070 0.000 1.028 447 V CA -0.558 61.673 62.300 -0.115 0.000 0.851 447 V CB 0.755 32.533 31.823 -0.074 0.000 1.000 447 V HN 0.972 nan 8.190 nan 0.000 0.456 448 E N 0.000 120.173 120.200 -0.045 0.000 2.725 448 E HA 0.000 4.352 4.350 0.004 0.000 0.291 448 E CA 0.000 56.401 56.400 0.002 0.000 0.976 448 E CB 0.000 29.718 29.700 0.030 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440