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 3kwv_1_D DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NEXXXXXXXX XXXRTISKNT STSRTHTSEP GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSNSNSSTVA IDHSLSXXXX XTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QDDFSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKK DATA SEQUENCE ILIFSKKGYE IG 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.695 174.700 -0.008 0.000 1.109 174 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 174 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 175 V N 4.181 124.087 119.914 -0.012 0.000 2.394 175 V HA 0.614 4.736 4.120 0.003 0.000 0.282 175 V C -2.423 173.659 176.094 -0.021 0.000 1.031 175 V CA -1.502 60.790 62.300 -0.013 0.000 0.881 175 V CB 0.823 32.637 31.823 -0.014 0.000 0.982 175 V HN 0.625 nan 8.190 nan 0.000 0.451 176 P HA 0.243 nan 4.420 nan 0.000 0.267 176 P C -0.826 176.458 177.300 -0.027 0.000 1.209 176 P CA 0.048 63.138 63.100 -0.018 0.000 0.763 176 P CB 0.333 32.027 31.700 -0.010 0.000 0.816 177 D N 2.151 122.534 120.400 -0.029 0.000 2.443 177 D HA 0.136 4.778 4.640 0.003 0.000 0.281 177 D C 1.008 177.300 176.300 -0.014 0.000 1.210 177 D CA -0.414 53.565 54.000 -0.034 0.000 0.875 177 D CB 0.273 41.040 40.800 -0.056 0.000 1.125 177 D HN 0.048 nan 8.370 nan 0.000 0.503 178 R N 0.524 121.021 120.500 -0.004 0.000 2.103 178 R HA -0.144 4.198 4.340 0.003 0.000 0.242 178 R C 0.782 177.098 176.300 0.026 0.000 1.142 178 R CA 1.888 57.992 56.100 0.008 0.000 0.960 178 R CB 0.021 30.327 30.300 0.011 0.000 0.858 178 R HN 0.396 nan 8.270 nan 0.000 0.439 179 D N -1.372 119.055 120.400 0.045 0.000 2.349 179 D HA -0.021 4.621 4.640 0.003 0.000 0.214 179 D C -0.374 176.019 176.300 0.155 0.000 1.063 179 D CA -0.122 53.939 54.000 0.102 0.000 0.847 179 D CB -0.476 40.401 40.800 0.128 0.000 0.933 179 D HN 0.158 nan 8.370 nan 0.000 0.513 180 N N 0.607 119.355 118.700 0.081 0.000 2.740 180 N HA -0.203 4.539 4.740 0.003 0.000 0.248 180 N C -0.473 175.123 175.510 0.143 0.000 1.062 180 N CA 0.849 53.942 53.050 0.071 0.000 0.704 180 N CB -0.942 37.580 38.487 0.058 0.000 0.968 180 N HN 0.464 nan 8.380 nan 0.000 0.547 181 D N -1.595 118.835 120.400 0.050 0.000 2.333 181 D HA 0.185 4.827 4.640 0.003 0.000 0.208 181 D C 1.568 177.730 176.300 -0.231 0.000 0.984 181 D CA 0.923 54.869 54.000 -0.090 0.000 0.873 181 D CB -0.015 40.660 40.800 -0.207 0.000 0.935 181 D HN 0.456 nan 8.370 nan 0.000 0.521 182 G N -0.148 108.486 108.800 -0.277 0.000 2.229 182 G HA2 -0.160 3.802 3.960 0.003 0.000 0.189 182 G HA3 -0.160 3.802 3.960 0.003 0.000 0.189 182 G C -0.026 174.704 174.900 -0.284 0.000 1.000 182 G CA -0.061 44.722 45.100 -0.528 0.000 0.663 182 G HN 0.346 nan 8.290 nan 0.000 0.493 183 I N 2.023 122.491 120.570 -0.170 0.000 2.404 183 I HA 0.385 4.557 4.170 0.003 0.000 0.293 183 I C -2.250 173.768 176.117 -0.165 0.000 0.992 183 I CA -2.544 58.643 61.300 -0.189 0.000 1.149 183 I CB 2.094 39.894 38.000 -0.333 0.000 1.315 183 I HN -0.172 nan 8.210 nan 0.000 0.446 184 P HA 0.041 nan 4.420 nan 0.000 0.270 184 P C -0.132 177.119 177.300 -0.081 0.000 1.223 184 P CA -0.061 62.984 63.100 -0.091 0.000 0.785 184 P CB 0.735 32.394 31.700 -0.068 0.000 0.923 185 D N 0.230 120.604 120.400 -0.042 0.000 2.084 185 D HA -0.154 4.488 4.640 0.003 0.000 0.194 185 D C 1.982 178.281 176.300 -0.002 0.000 0.990 185 D CA 2.085 56.073 54.000 -0.020 0.000 0.826 185 D CB -1.013 39.784 40.800 -0.005 0.000 0.971 185 D HN 0.429 nan 8.370 nan 0.000 0.453 186 S N 0.862 116.565 115.700 0.005 0.000 2.387 186 S HA -0.173 4.299 4.470 0.003 0.000 0.230 186 S C 2.255 176.886 174.600 0.051 0.000 1.035 186 S CA 0.849 59.066 58.200 0.028 0.000 1.014 186 S CB -0.808 62.409 63.200 0.028 0.000 0.836 186 S HN 0.249 nan 8.310 nan 0.000 0.466 187 L N 1.258 122.496 121.223 0.024 0.000 1.994 187 L HA -0.083 4.259 4.340 0.003 0.000 0.208 187 L C 3.048 180.039 176.870 0.202 0.000 1.071 187 L CA 1.905 56.786 54.840 0.068 0.000 0.745 187 L CB -0.899 41.102 42.059 -0.096 0.000 0.892 187 L HN 0.442 nan 8.230 nan 0.000 0.431 188 E N -0.008 120.230 120.200 0.063 0.000 2.118 188 E HA -0.207 4.145 4.350 0.003 0.000 0.195 188 E C 2.112 178.835 176.600 0.205 0.000 0.992 188 E CA 1.810 58.335 56.400 0.208 0.000 0.804 188 E CB -0.077 29.659 29.700 0.059 0.000 0.741 188 E HN 0.547 nan 8.360 nan 0.000 0.458 189 V N -1.463 118.523 119.914 0.120 0.000 2.599 189 V HA -0.049 4.073 4.120 0.003 0.000 0.245 189 V C 1.623 177.763 176.094 0.078 0.000 1.046 189 V CA 1.183 63.533 62.300 0.083 0.000 1.065 189 V CB -0.204 31.651 31.823 0.053 0.000 0.703 189 V HN 0.050 nan 8.190 nan 0.000 0.464 190 E N 1.206 121.465 120.200 0.098 0.000 2.340 190 E HA 0.450 4.802 4.350 0.003 0.000 0.194 190 E C 1.053 177.706 176.600 0.089 0.000 0.996 190 E CA 0.592 57.044 56.400 0.086 0.000 0.869 190 E CB 0.440 30.197 29.700 0.094 0.000 0.835 190 E HN 0.842 nan 8.360 nan 0.000 0.493 191 G N 0.826 109.707 108.800 0.135 0.000 2.697 191 G HA2 0.047 4.009 3.960 0.003 0.000 0.684 191 G HA3 0.047 4.009 3.960 0.003 0.000 0.684 191 G C -1.165 173.884 174.900 0.249 0.000 1.274 191 G CA -0.575 44.565 45.100 0.067 0.000 0.806 191 G HN 0.170 nan 8.290 nan 0.000 0.644 192 Y N -2.273 118.090 120.300 0.104 0.000 2.788 192 Y HA 0.892 5.444 4.550 0.004 0.000 0.335 192 Y C -0.333 175.674 175.900 0.179 0.000 1.287 192 Y CA -0.640 57.536 58.100 0.127 0.000 1.068 192 Y CB 1.228 39.719 38.460 0.052 0.000 1.340 192 Y HN 1.421 nan 8.280 nan 0.000 0.449 193 T N 0.153 114.886 114.554 0.298 0.000 2.775 193 T HA 0.554 4.906 4.350 0.003 0.000 0.320 193 T C -2.361 172.426 174.700 0.145 0.000 1.597 193 T CA -0.592 61.650 62.100 0.237 0.000 1.022 193 T CB 1.433 70.358 68.868 0.095 0.000 1.485 193 T HN 0.805 nan 8.240 nan 0.000 0.494 194 V N 3.529 123.537 119.914 0.156 0.000 2.370 194 V HA 0.571 4.693 4.120 0.003 0.000 0.283 194 V C -0.306 175.842 176.094 0.091 0.000 1.023 194 V CA -0.462 61.872 62.300 0.057 0.000 0.857 194 V CB 1.434 33.252 31.823 -0.007 0.000 0.985 194 V HN 0.885 nan 8.190 nan 0.000 0.443 195 D N 3.324 123.803 120.400 0.132 0.000 2.350 195 D HA 0.630 5.273 4.640 0.003 0.000 0.238 195 D C -1.088 175.329 176.300 0.195 0.000 0.989 195 D CA -0.304 53.813 54.000 0.194 0.000 0.921 195 D CB 2.464 43.448 40.800 0.308 0.000 1.297 195 D HN 0.249 nan 8.370 nan 0.000 0.490 196 V N 2.654 122.654 119.914 0.143 0.000 2.407 196 V HA 0.390 4.512 4.120 0.003 0.000 0.291 196 V C -0.292 175.851 176.094 0.082 0.000 1.018 196 V CA -0.802 61.565 62.300 0.111 0.000 0.842 196 V CB 1.329 33.196 31.823 0.072 0.000 0.996 196 V HN 0.490 nan 8.190 nan 0.000 0.426 197 K N 4.402 124.841 120.400 0.066 0.000 2.413 197 K HA 0.463 4.785 4.320 0.003 0.000 0.257 197 K C 0.112 176.713 176.600 0.002 0.000 0.946 197 K CA -0.457 55.838 56.287 0.014 0.000 0.823 197 K CB 0.709 33.188 32.500 -0.035 0.000 1.109 197 K HN 0.592 nan 8.250 nan 0.000 0.427 198 N N 4.345 123.045 118.700 0.001 0.000 2.738 198 N HA -0.154 4.588 4.740 0.003 0.000 0.249 198 N C -1.124 174.394 175.510 0.013 0.000 1.047 198 N CA 0.966 54.016 53.050 0.001 0.000 0.707 198 N CB -0.593 37.888 38.487 -0.011 0.000 0.937 198 N HN 0.830 nan 8.380 nan 0.000 0.545 199 K N -1.978 118.435 120.400 0.022 0.000 3.035 199 K HA -0.234 4.088 4.320 0.003 0.000 0.262 199 K C -0.248 176.374 176.600 0.037 0.000 1.024 199 K CA 0.965 57.269 56.287 0.028 0.000 0.748 199 K CB -1.345 31.169 32.500 0.023 0.000 1.247 199 K HN 0.626 nan 8.250 nan 0.000 0.482 200 R N -0.111 120.417 120.500 0.047 0.000 2.502 200 R HA 0.217 4.559 4.340 0.003 0.000 0.298 200 R C -0.254 176.108 176.300 0.103 0.000 1.018 200 R CA -0.586 55.554 56.100 0.066 0.000 0.899 200 R CB 1.683 32.016 30.300 0.055 0.000 1.181 200 R HN -0.054 nan 8.270 nan 0.000 0.444 201 T N 2.502 117.120 114.554 0.106 0.000 2.939 201 T HA 0.102 4.454 4.350 0.003 0.000 0.319 201 T C -0.952 173.891 174.700 0.237 0.000 1.082 201 T CA 0.976 63.152 62.100 0.126 0.000 1.133 201 T CB 0.101 69.008 68.868 0.065 0.000 1.019 201 T HN 0.339 nan 8.240 nan 0.000 0.548 202 F N 4.458 124.434 119.950 0.043 0.000 2.630 202 F HA 0.490 5.019 4.527 0.003 0.000 0.325 202 F C -1.639 174.203 175.800 0.070 0.000 1.184 202 F CA -1.365 56.672 58.000 0.061 0.000 1.011 202 F CB 0.986 40.024 39.000 0.064 0.000 1.268 202 F HN 0.386 nan 8.300 nan 0.000 0.480 203 L N 6.664 127.548 121.223 -0.565 0.000 2.255 203 L HA 0.688 5.030 4.340 0.003 0.000 0.289 203 L C -0.573 175.813 176.870 -0.807 0.000 1.046 203 L CA 0.214 54.770 54.840 -0.474 0.000 0.816 203 L CB 0.576 42.520 42.059 -0.192 0.000 1.197 203 L HN 0.643 nan 8.230 nan 0.000 0.427 204 S N 4.988 120.351 115.700 -0.563 0.000 2.568 204 S HA 0.808 5.280 4.470 0.003 0.000 0.293 204 S C -2.863 171.715 174.600 -0.038 0.000 1.089 204 S CA -1.608 56.379 58.200 -0.356 0.000 0.945 204 S CB 1.805 64.963 63.200 -0.070 0.000 1.077 204 S HN 0.416 nan 8.310 nan 0.000 0.485 205 P HA 0.019 nan 4.420 nan 0.000 0.267 205 P C -0.391 177.027 177.300 0.197 0.000 1.200 205 P CA -0.290 62.904 63.100 0.157 0.000 0.772 205 P CB 0.294 32.079 31.700 0.142 0.000 0.855 206 W N 5.160 126.488 121.300 0.046 0.000 2.322 206 W HA 0.157 4.818 4.660 0.002 0.000 0.328 206 W C -1.070 175.566 176.519 0.195 0.000 1.395 206 W CA 0.308 57.676 57.345 0.038 0.000 1.267 206 W CB 0.114 29.573 29.460 -0.002 0.000 1.259 206 W HN 0.270 nan 8.180 nan 0.000 0.560 207 I N 7.297 127.723 120.570 -0.239 0.000 2.537 207 I HA -0.068 4.104 4.170 0.003 0.000 0.276 207 I C 1.462 177.245 176.117 -0.556 0.000 1.063 207 I CA -0.289 60.861 61.300 -0.251 0.000 1.144 207 I CB 1.168 39.080 38.000 -0.147 0.000 1.252 207 I HN 0.483 nan 8.210 nan 0.000 0.480 208 S N 4.288 119.712 115.700 -0.459 0.000 2.401 208 S HA -0.329 4.143 4.470 0.003 0.000 0.236 208 S C 1.724 176.210 174.600 -0.189 0.000 1.058 208 S CA 2.257 60.341 58.200 -0.193 0.000 1.151 208 S CB -0.711 62.578 63.200 0.147 0.000 1.049 208 S HN 0.791 nan 8.310 nan 0.000 0.432 209 N N 2.248 120.865 118.700 -0.137 0.000 2.417 209 N HA -0.087 4.655 4.740 0.003 0.000 0.187 209 N C 1.650 177.050 175.510 -0.184 0.000 1.027 209 N CA 1.631 54.610 53.050 -0.118 0.000 0.891 209 N CB -0.615 37.823 38.487 -0.083 0.000 0.956 209 N HN 0.610 nan 8.380 nan 0.000 0.442 210 I N -0.508 119.866 120.570 -0.327 0.000 3.194 210 I HA -0.020 4.152 4.170 0.003 0.000 0.271 210 I C 1.625 177.476 176.117 -0.444 0.000 1.150 210 I CA 0.292 61.343 61.300 -0.416 0.000 1.440 210 I CB -0.073 37.562 38.000 -0.608 0.000 1.276 210 I HN 0.010 nan 8.210 nan 0.000 0.457 211 H N 0.684 119.499 119.070 -0.424 0.000 2.415 211 H HA -0.009 4.549 4.556 0.003 0.000 0.297 211 H C 1.887 177.064 175.328 -0.252 0.000 1.048 211 H CA 0.892 56.657 56.048 -0.472 0.000 1.365 211 H CB 0.192 29.350 29.762 -1.007 0.000 1.421 211 H HN 0.241 nan 8.280 nan 0.000 0.533 212 E N 1.301 121.451 120.200 -0.083 0.000 2.085 212 E HA -0.187 4.165 4.350 0.003 0.000 0.194 212 E C 1.847 178.489 176.600 0.070 0.000 0.994 212 E CA 0.911 57.394 56.400 0.138 0.000 0.801 212 E CB 0.018 29.821 29.700 0.172 0.000 0.743 212 E HN 0.404 nan 8.360 nan 0.000 0.453 213 K N 1.059 121.461 120.400 0.003 0.000 2.020 213 K HA -0.175 4.147 4.320 0.003 0.000 0.212 213 K C 1.821 178.429 176.600 0.015 0.000 1.050 213 K CA 1.385 57.671 56.287 -0.001 0.000 0.929 213 K CB -0.096 32.383 32.500 -0.035 0.000 0.714 213 K HN 0.022 nan 8.250 nan 0.000 0.443 214 K N -0.215 120.192 120.400 0.011 0.000 2.589 214 K HA -0.005 4.317 4.320 0.003 0.000 0.192 214 K C 0.902 177.538 176.600 0.059 0.000 1.029 214 K CA 0.577 56.883 56.287 0.032 0.000 1.031 214 K CB 0.086 32.610 32.500 0.040 0.000 0.821 214 K HN 0.427 nan 8.250 nan 0.000 0.502 215 G N 1.864 110.708 108.800 0.073 0.000 2.168 215 G HA2 -0.292 3.670 3.960 0.003 0.000 0.257 215 G HA3 -0.292 3.670 3.960 0.003 0.000 0.257 215 G C 0.184 175.145 174.900 0.102 0.000 0.997 215 G CA 0.087 45.236 45.100 0.082 0.000 0.708 215 G HN 0.217 nan 8.290 nan 0.000 0.520 216 L N 0.023 121.333 121.223 0.144 0.000 2.476 216 L HA 0.406 4.748 4.340 0.003 0.000 0.264 216 L C 1.014 177.990 176.870 0.176 0.000 1.224 216 L CA 0.112 55.049 54.840 0.161 0.000 0.821 216 L CB 0.507 42.683 42.059 0.195 0.000 1.101 216 L HN 0.117 nan 8.230 nan 0.000 0.488 217 T N 1.296 115.837 114.554 -0.022 0.000 2.795 217 T HA 0.183 4.535 4.350 0.003 0.000 0.282 217 T C -0.131 174.192 174.700 -0.628 0.000 0.980 217 T CA -0.582 61.318 62.100 -0.333 0.000 1.012 217 T CB 1.146 69.703 68.868 -0.519 0.000 0.936 217 T HN 0.373 nan 8.240 nan 0.000 0.457 218 K N 3.403 123.269 120.400 -0.889 0.000 2.312 218 K HA 0.251 4.573 4.320 0.003 0.000 0.287 218 K C -1.177 174.896 176.600 -0.879 0.000 1.062 218 K CA -0.296 55.291 56.287 -1.165 0.000 0.934 218 K CB 0.302 31.690 32.500 -1.854 0.000 1.027 218 K HN 0.491 nan 8.250 nan 0.000 0.478 219 Y N 2.774 122.666 120.300 -0.680 0.000 2.387 219 Y HA 0.394 4.947 4.550 0.004 0.000 0.330 219 Y C -0.015 175.427 175.900 -0.763 0.000 1.133 219 Y CA -0.514 57.070 58.100 -0.861 0.000 1.152 219 Y CB 1.697 39.371 38.460 -1.311 0.000 1.215 219 Y HN 0.377 nan 8.280 nan 0.000 0.466 220 K N 1.381 121.640 120.400 -0.236 0.000 2.498 220 K HA 0.752 5.074 4.320 0.003 0.000 0.254 220 K C -1.313 175.332 176.600 0.074 0.000 0.933 220 K CA -0.800 55.465 56.287 -0.036 0.000 0.806 220 K CB 2.441 34.928 32.500 -0.021 0.000 1.301 220 K HN 0.775 nan 8.250 nan 0.000 0.432 221 S N -0.561 115.239 115.700 0.168 0.000 2.615 221 S HA 0.312 4.784 4.470 0.003 0.000 0.269 221 S C -0.958 173.702 174.600 0.100 0.000 1.161 221 S CA -0.937 57.341 58.200 0.130 0.000 0.817 221 S CB 1.532 64.817 63.200 0.142 0.000 1.131 221 S HN 0.393 nan 8.310 nan 0.000 0.467 222 S N 1.213 116.954 115.700 0.069 0.000 2.531 222 S HA 0.425 4.897 4.470 0.003 0.000 0.279 222 S C -1.881 172.744 174.600 0.043 0.000 1.305 222 S CA -1.342 56.890 58.200 0.053 0.000 1.058 222 S CB 0.338 63.568 63.200 0.049 0.000 0.899 222 S HN 0.524 nan 8.310 nan 0.000 0.493 223 P HA 0.108 nan 4.420 nan 0.000 0.236 223 P C 0.080 177.397 177.300 0.028 0.000 1.177 223 P CA 0.681 63.793 63.100 0.020 0.000 0.773 223 P CB 0.118 31.828 31.700 0.017 0.000 0.878 224 E N -0.658 119.565 120.200 0.039 0.000 2.603 224 E HA 0.146 4.498 4.350 0.003 0.000 0.211 224 E C -0.043 176.599 176.600 0.069 0.000 0.995 224 E CA -0.024 56.404 56.400 0.046 0.000 0.990 224 E CB 0.347 30.067 29.700 0.034 0.000 1.036 224 E HN 0.264 nan 8.360 nan 0.000 0.475 225 K N 0.467 120.915 120.400 0.080 0.000 2.483 225 K HA 0.108 4.430 4.320 0.003 0.000 0.256 225 K C -0.527 176.165 176.600 0.154 0.000 0.961 225 K CA -0.564 55.793 56.287 0.117 0.000 0.873 225 K CB 1.337 33.892 32.500 0.091 0.000 1.107 225 K HN 0.065 nan 8.250 nan 0.000 0.432 226 W N 3.151 124.459 121.300 0.013 0.000 2.364 226 W HA -0.143 4.519 4.660 0.004 0.000 0.281 226 W C 0.454 176.997 176.519 0.041 0.000 1.219 226 W CA 1.192 58.549 57.345 0.019 0.000 1.220 226 W CB 0.471 29.937 29.460 0.010 0.000 1.127 226 W HN 0.394 nan 8.180 nan 0.000 0.556 227 S N -0.549 115.269 115.700 0.196 0.000 2.620 227 S HA 0.221 4.693 4.470 0.003 0.000 0.244 227 S C 0.609 175.264 174.600 0.091 0.000 1.192 227 S CA -0.174 58.066 58.200 0.067 0.000 1.148 227 S CB 0.712 64.025 63.200 0.189 0.000 1.106 227 S HN 0.024 nan 8.310 nan 0.000 0.474 228 T N 3.297 117.881 114.554 0.050 0.000 2.803 228 T HA -0.084 4.268 4.350 0.003 0.000 0.269 228 T C 1.761 176.504 174.700 0.072 0.000 1.052 228 T CA 1.645 63.782 62.100 0.062 0.000 1.136 228 T CB -0.170 68.732 68.868 0.056 0.000 0.864 228 T HN 0.759 nan 8.240 nan 0.000 0.467 229 A N 0.465 123.336 122.820 0.084 0.000 2.251 229 A HA 0.447 4.769 4.320 0.003 0.000 0.209 229 A C 1.322 178.965 177.584 0.098 0.000 1.187 229 A CA 0.366 52.460 52.037 0.094 0.000 0.823 229 A CB -0.293 18.779 19.000 0.121 0.000 0.846 229 A HN 0.258 nan 8.150 nan 0.000 0.486 230 S N 0.416 116.179 115.700 0.105 0.000 3.587 230 S HA -0.170 4.302 4.470 0.003 0.000 0.337 230 S C -0.059 174.615 174.600 0.124 0.000 1.119 230 S CA 1.093 59.357 58.200 0.107 0.000 0.976 230 S CB -1.701 61.540 63.200 0.069 0.000 0.922 230 S HN 1.014 nan 8.310 nan 0.000 0.503 231 D N -0.497 119.999 120.400 0.161 0.000 2.549 231 D HA 0.594 5.236 4.640 0.003 0.000 0.270 231 D C -1.943 174.406 176.300 0.081 0.000 1.181 231 D CA -2.175 51.932 54.000 0.177 0.000 1.070 231 D CB 0.031 41.021 40.800 0.317 0.000 1.154 231 D HN 0.019 nan 8.370 nan 0.000 0.602 232 P HA 0.053 nan 4.420 nan 0.000 0.237 232 P C -0.763 176.375 177.300 -0.271 0.000 1.178 232 P CA 0.594 63.465 63.100 -0.381 0.000 0.766 232 P CB -0.156 30.996 31.700 -0.913 0.000 0.876 233 Y N -0.413 119.973 120.300 0.142 0.000 2.352 233 Y HA 0.377 4.929 4.550 0.003 0.000 0.339 233 Y C 1.226 176.928 175.900 -0.329 0.000 0.992 233 Y CA -1.310 56.780 58.100 -0.018 0.000 1.100 233 Y CB 0.852 39.304 38.460 -0.015 0.000 1.192 233 Y HN -0.229 nan 8.280 nan 0.000 0.458 234 S N 0.726 116.008 115.700 -0.696 0.000 2.585 234 S HA 0.035 4.507 4.470 0.003 0.000 0.273 234 S C 0.594 174.926 174.600 -0.446 0.000 1.339 234 S CA -0.600 56.928 58.200 -1.119 0.000 1.028 234 S CB 0.819 63.032 63.200 -1.645 0.000 0.906 234 S HN 0.691 nan 8.310 nan 0.000 0.528 235 D N 0.945 121.132 120.400 -0.355 0.000 2.158 235 D HA -0.137 4.505 4.640 0.003 0.000 0.197 235 D C 1.310 177.502 176.300 -0.180 0.000 0.995 235 D CA 1.373 55.255 54.000 -0.196 0.000 0.846 235 D CB -0.424 40.306 40.800 -0.117 0.000 0.941 235 D HN 0.672 nan 8.370 nan 0.000 0.456 236 F N 1.723 121.489 119.950 -0.307 0.000 2.113 236 F HA -0.122 4.407 4.527 0.004 0.000 0.297 236 F C 2.200 177.871 175.800 -0.215 0.000 1.103 236 F CA 1.387 59.245 58.000 -0.238 0.000 1.248 236 F CB -0.049 38.837 39.000 -0.191 0.000 0.999 236 F HN -0.133 nan 8.300 nan 0.000 0.475 237 E N 0.271 120.410 120.200 -0.101 0.000 2.118 237 E HA -0.237 4.115 4.350 0.003 0.000 0.195 237 E C 2.109 178.520 176.600 -0.314 0.000 0.992 237 E CA 1.540 57.813 56.400 -0.211 0.000 0.804 237 E CB -0.145 29.499 29.700 -0.094 0.000 0.741 237 E HN 0.478 nan 8.360 nan 0.000 0.458 238 K N 0.443 120.680 120.400 -0.271 0.000 1.973 238 K HA -0.127 4.195 4.320 0.003 0.000 0.210 238 K C 2.411 178.809 176.600 -0.337 0.000 1.045 238 K CA 1.655 57.778 56.287 -0.274 0.000 0.937 238 K CB -0.404 31.962 32.500 -0.224 0.000 0.721 238 K HN 0.133 nan 8.250 nan 0.000 0.438 239 V N -1.162 118.488 119.914 -0.440 0.000 2.720 239 V HA -0.167 3.955 4.120 0.003 0.000 0.256 239 V C 1.890 177.766 176.094 -0.364 0.000 1.082 239 V CA 2.253 64.247 62.300 -0.510 0.000 1.101 239 V CB -0.566 30.862 31.823 -0.659 0.000 0.693 239 V HN 0.302 nan 8.190 nan 0.000 0.479 240 T N -0.938 113.339 114.554 -0.462 0.000 3.037 240 T HA 0.403 4.755 4.350 0.003 0.000 0.251 240 T C 1.480 175.985 174.700 -0.325 0.000 1.079 240 T CA 1.282 63.107 62.100 -0.457 0.000 1.067 240 T CB -0.155 68.221 68.868 -0.819 0.000 0.948 240 T HN 1.323 nan 8.240 nan 0.000 0.496 241 G N 1.786 110.398 108.800 -0.314 0.000 2.175 241 G HA2 -0.226 3.736 3.960 0.003 0.000 0.244 241 G HA3 -0.226 3.736 3.960 0.003 0.000 0.244 241 G C 0.344 175.043 174.900 -0.335 0.000 0.982 241 G CA -0.066 44.883 45.100 -0.251 0.000 0.641 241 G HN 0.531 nan 8.290 nan 0.000 0.527 242 R N 0.354 120.559 120.500 -0.493 0.000 3.688 242 R HA 0.636 4.978 4.340 0.003 0.000 0.194 242 R C 0.167 175.949 176.300 -0.863 0.000 1.677 242 R CA 0.452 55.998 56.100 -0.924 0.000 1.351 242 R CB -0.164 29.553 30.300 -0.972 0.000 1.338 242 R HN 0.541 nan 8.270 nan 0.000 0.731 243 I N -0.744 119.538 120.570 -0.480 0.000 3.021 243 I HA 0.076 4.249 4.170 0.003 0.000 0.305 243 I C -1.265 174.819 176.117 -0.054 0.000 1.434 243 I CA -1.000 60.181 61.300 -0.199 0.000 0.969 243 I CB 2.304 40.146 38.000 -0.264 0.000 1.328 243 I HN 0.189 nan 8.210 nan 0.000 0.486 244 D N 4.472 124.880 120.400 0.014 0.000 2.502 244 D HA -0.032 4.610 4.640 0.003 0.000 0.249 244 D C 0.729 177.023 176.300 -0.011 0.000 1.188 244 D CA 0.420 54.456 54.000 0.059 0.000 0.890 244 D CB 0.974 41.864 40.800 0.151 0.000 1.140 244 D HN 0.301 nan 8.370 nan 0.000 0.505 245 K N 3.255 123.669 120.400 0.023 0.000 2.442 245 K HA -0.063 4.259 4.320 0.003 0.000 0.198 245 K C 1.026 177.623 176.600 -0.005 0.000 1.044 245 K CA 0.397 56.682 56.287 -0.004 0.000 0.948 245 K CB -0.017 32.493 32.500 0.017 0.000 0.762 245 K HN 0.530 nan 8.250 nan 0.000 0.472 246 N N 0.788 119.504 118.700 0.026 0.000 2.467 246 N HA -0.046 4.696 4.740 0.003 0.000 0.184 246 N C -0.015 175.483 175.510 -0.021 0.000 1.106 246 N CA 0.135 53.194 53.050 0.014 0.000 0.892 246 N CB 0.380 38.895 38.487 0.047 0.000 0.969 246 N HN -0.107 nan 8.380 nan 0.000 0.454 247 V N 2.507 122.384 119.914 -0.062 0.000 2.450 247 V HA -0.042 4.080 4.120 0.003 0.000 0.281 247 V C 0.762 176.799 176.094 -0.095 0.000 1.019 247 V CA -0.015 62.214 62.300 -0.119 0.000 1.062 247 V CB 0.306 31.945 31.823 -0.307 0.000 0.979 247 V HN 0.121 nan 8.190 nan 0.000 0.477 248 S N 7.924 123.579 115.700 -0.075 0.000 2.561 248 S HA -0.000 4.472 4.470 0.003 0.000 0.294 248 S C -1.087 173.481 174.600 -0.053 0.000 1.294 248 S CA -0.457 57.706 58.200 -0.062 0.000 1.055 248 S CB 0.547 63.704 63.200 -0.071 0.000 0.819 248 S HN 0.670 nan 8.310 nan 0.000 0.503 249 P HA -0.207 nan 4.420 nan 0.000 0.215 249 P C 1.656 178.956 177.300 0.000 0.000 1.157 249 P CA 1.178 64.268 63.100 -0.016 0.000 0.874 249 P CB -0.006 31.692 31.700 -0.003 0.000 0.790 250 E N 0.099 120.292 120.200 -0.011 0.000 2.153 250 E HA -0.144 4.208 4.350 0.003 0.000 0.194 250 E C 1.676 178.281 176.600 0.009 0.000 0.988 250 E CA 1.651 58.045 56.400 -0.010 0.000 0.811 250 E CB -1.249 28.412 29.700 -0.066 0.000 0.746 250 E HN 0.185 nan 8.360 nan 0.000 0.466 251 A N 1.373 124.185 122.820 -0.012 0.000 2.238 251 A HA 0.041 4.363 4.320 0.003 0.000 0.208 251 A C 1.661 179.244 177.584 -0.002 0.000 1.177 251 A CA -0.036 52.005 52.037 0.007 0.000 0.804 251 A CB -0.189 18.808 19.000 -0.006 0.000 0.823 251 A HN -0.038 nan 8.150 nan 0.000 0.482 252 R N 0.030 120.526 120.500 -0.006 0.000 2.313 252 R HA 0.033 4.375 4.340 0.003 0.000 0.199 252 R C 0.003 176.285 176.300 -0.030 0.000 0.958 252 R CA 0.174 56.242 56.100 -0.053 0.000 1.047 252 R CB -0.592 29.677 30.300 -0.052 0.000 0.955 252 R HN 0.612 nan 8.270 nan 0.000 0.481 253 H N 1.593 120.655 119.070 -0.013 0.000 2.517 253 H HA 0.172 4.730 4.556 0.003 0.000 0.317 253 H C -1.785 173.532 175.328 -0.019 0.000 1.080 253 H CA -2.275 53.800 56.048 0.046 0.000 1.301 253 H CB 2.088 31.921 29.762 0.118 0.000 1.425 253 H HN -0.234 nan 8.280 nan 0.000 0.471 254 P HA -0.132 nan 4.420 nan 0.000 0.218 254 P C 1.234 178.619 177.300 0.142 0.000 1.146 254 P CA 1.152 64.241 63.100 -0.017 0.000 0.813 254 P CB 0.263 31.902 31.700 -0.101 0.000 0.778 255 L N -2.538 118.901 121.223 0.360 0.000 2.592 255 L HA 0.100 4.442 4.340 0.003 0.000 0.227 255 L C 0.351 177.292 176.870 0.118 0.000 1.127 255 L CA -0.025 54.948 54.840 0.221 0.000 0.884 255 L CB 0.110 42.293 42.059 0.207 0.000 1.065 255 L HN -0.244 nan 8.230 nan 0.000 0.457 256 V N 0.886 120.881 119.914 0.136 0.000 2.370 256 V HA 0.486 4.608 4.120 0.003 0.000 0.283 256 V C 0.573 176.737 176.094 0.116 0.000 1.023 256 V CA -0.896 61.441 62.300 0.062 0.000 0.857 256 V CB 1.370 33.193 31.823 -0.001 0.000 0.985 256 V HN 0.186 nan 8.190 nan 0.000 0.443 257 A N 4.175 127.087 122.820 0.154 0.000 2.477 257 A HA 0.652 4.974 4.320 0.003 0.000 0.246 257 A C 0.586 178.371 177.584 0.335 0.000 1.078 257 A CA 0.266 52.460 52.037 0.261 0.000 0.770 257 A CB 0.341 19.508 19.000 0.278 0.000 1.011 257 A HN 1.386 nan 8.150 nan 0.000 0.494 258 A N 2.904 125.962 122.820 0.397 0.000 2.322 258 A HA 0.659 4.981 4.320 0.003 0.000 0.327 258 A C -0.554 177.387 177.584 0.595 0.000 1.394 258 A CA -0.454 51.817 52.037 0.390 0.000 0.921 258 A CB -0.351 18.870 19.000 0.367 0.000 1.153 258 A HN 1.556 nan 8.150 nan 0.000 0.523 259 Y N 0.350 120.742 120.300 0.154 0.000 2.581 259 Y HA 0.775 5.327 4.550 0.003 0.000 0.337 259 Y C -3.433 172.313 175.900 -0.256 0.000 1.108 259 Y CA -2.962 55.097 58.100 -0.068 0.000 1.033 259 Y CB 1.148 39.638 38.460 0.049 0.000 1.318 259 Y HN 0.310 nan 8.280 nan 0.000 0.459 260 P HA 0.380 nan 4.420 nan 0.000 0.278 260 P C -0.720 176.343 177.300 -0.395 0.000 1.238 260 P CA -0.051 62.678 63.100 -0.619 0.000 0.794 260 P CB 1.107 32.192 31.700 -1.025 0.000 0.955 261 I N 2.370 122.722 120.570 -0.363 0.000 2.623 261 I HA 0.201 4.373 4.170 0.003 0.000 0.275 261 I C -0.666 175.382 176.117 -0.115 0.000 1.108 261 I CA -0.758 60.463 61.300 -0.132 0.000 1.120 261 I CB 1.234 39.168 38.000 -0.111 0.000 1.249 261 I HN -0.062 nan 8.210 nan 0.000 0.500 262 V N 5.031 124.873 119.914 -0.119 0.000 2.439 262 V HA 0.404 4.526 4.120 0.003 0.000 0.282 262 V C -0.266 175.895 176.094 0.112 0.000 1.039 262 V CA -0.371 61.871 62.300 -0.097 0.000 0.913 262 V CB 1.255 32.951 31.823 -0.211 0.000 0.983 262 V HN 0.784 nan 8.190 nan 0.000 0.460 263 H N 1.933 121.016 119.070 0.022 0.000 2.946 263 H HA 0.814 5.372 4.556 0.003 0.000 0.365 263 H C -1.349 173.983 175.328 0.007 0.000 1.197 263 H CA -1.107 54.963 56.048 0.037 0.000 1.131 263 H CB 1.673 31.442 29.762 0.012 0.000 1.849 263 H HN 0.296 nan 8.280 nan 0.000 0.555 264 V N 1.531 121.480 119.914 0.058 0.000 2.481 264 V HA 0.186 4.308 4.120 0.003 0.000 0.286 264 V C -0.111 175.990 176.094 0.011 0.000 1.042 264 V CA -0.464 61.757 62.300 -0.132 0.000 0.928 264 V CB 1.373 33.081 31.823 -0.192 0.000 0.986 264 V HN 0.917 nan 8.190 nan 0.000 0.462 265 D N 4.953 125.311 120.400 -0.069 0.000 2.440 265 D HA 0.328 4.970 4.640 0.003 0.000 0.239 265 D C -0.681 175.621 176.300 0.002 0.000 1.084 265 D CA -0.493 53.538 54.000 0.052 0.000 0.843 265 D CB 1.652 42.537 40.800 0.141 0.000 1.097 265 D HN 0.539 nan 8.370 nan 0.000 0.531 266 M N 3.884 123.492 119.600 0.013 0.000 2.188 266 M HA 0.199 4.681 4.480 0.003 0.000 0.357 266 M C 0.436 176.738 176.300 0.003 0.000 1.204 266 M CA 0.003 55.299 55.300 -0.007 0.000 1.095 266 M CB 1.257 33.855 32.600 -0.004 0.000 1.604 266 M HN 0.359 nan 8.290 nan 0.000 0.464 267 E N 2.685 122.877 120.200 -0.013 0.000 2.152 267 E HA 0.103 4.455 4.350 0.003 0.000 0.195 267 E C -0.256 176.336 176.600 -0.013 0.000 0.934 267 E CA 0.186 56.577 56.400 -0.015 0.000 0.869 267 E CB 0.365 30.043 29.700 -0.036 0.000 0.842 267 E HN 0.778 nan 8.360 nan 0.000 0.472 268 N N 0.832 119.520 118.700 -0.020 0.000 2.357 268 N HA 0.429 5.171 4.740 0.003 0.000 0.284 268 N C -1.300 174.195 175.510 -0.026 0.000 1.236 268 N CA -0.565 52.473 53.050 -0.022 0.000 0.774 268 N CB 2.850 41.321 38.487 -0.028 0.000 1.534 268 N HN 0.014 nan 8.380 nan 0.000 0.478 269 I N 0.447 120.997 120.570 -0.034 0.000 2.769 269 I HA 0.525 4.697 4.170 0.003 0.000 0.298 269 I C -1.293 174.784 176.117 -0.067 0.000 1.128 269 I CA -1.215 60.060 61.300 -0.042 0.000 1.031 269 I CB 2.142 40.120 38.000 -0.036 0.000 1.235 269 I HN 0.679 nan 8.210 nan 0.000 0.423 270 I N 5.459 125.994 120.570 -0.058 0.000 2.499 270 I HA 0.521 4.693 4.170 0.003 0.000 0.288 270 I C -1.915 174.173 176.117 -0.050 0.000 1.048 270 I CA -0.725 60.533 61.300 -0.069 0.000 1.062 270 I CB 1.958 39.928 38.000 -0.049 0.000 1.238 270 I HN 0.405 nan 8.210 nan 0.000 0.426 271 L N 5.955 127.138 121.223 -0.067 0.000 2.322 271 L HA 0.723 5.065 4.340 0.003 0.000 0.281 271 L C 0.108 176.987 176.870 0.015 0.000 1.014 271 L CA -0.349 54.496 54.840 0.009 0.000 0.815 271 L CB 2.023 44.119 42.059 0.063 0.000 1.247 271 L HN 0.911 nan 8.230 nan 0.000 0.421 272 S N 1.280 117.001 115.700 0.035 0.000 2.661 272 S HA 0.502 4.974 4.470 0.003 0.000 0.285 272 S C -0.928 173.677 174.600 0.008 0.000 1.138 272 S CA -1.061 57.146 58.200 0.012 0.000 0.855 272 S CB 2.069 65.271 63.200 0.004 0.000 1.136 272 S HN 0.538 nan 8.310 nan 0.000 0.484 273 K N 1.143 121.536 120.400 -0.012 0.000 2.316 273 K HA 0.208 4.530 4.320 0.003 0.000 0.289 273 K C -0.309 176.290 176.600 -0.001 0.000 1.070 273 K CA -0.404 55.871 56.287 -0.020 0.000 0.928 273 K CB 0.188 32.670 32.500 -0.029 0.000 1.039 273 K HN 0.603 nan 8.250 nan 0.000 0.480 274 N N 3.821 122.525 118.700 0.007 0.000 2.414 274 N HA -0.066 4.676 4.740 0.003 0.000 0.268 274 N C -0.901 174.616 175.510 0.011 0.000 1.286 274 N CA 0.858 53.918 53.050 0.016 0.000 0.896 274 N CB 0.388 38.889 38.487 0.024 0.000 1.093 274 N HN 0.773 nan 8.380 nan 0.000 0.480 288 T N -1.319 113.221 114.554 -0.024 0.000 2.952 288 T HA 0.749 5.101 4.350 0.003 0.000 0.286 288 T C 0.188 174.843 174.700 -0.075 0.000 1.024 288 T CA -0.669 61.407 62.100 -0.040 0.000 1.029 288 T CB 1.873 70.721 68.868 -0.034 0.000 1.094 288 T HN 0.045 nan 8.240 nan 0.000 0.515 289 I N 1.441 121.938 120.570 -0.123 0.000 2.474 289 I HA 0.488 4.660 4.170 0.003 0.000 0.294 289 I C -0.103 175.897 176.117 -0.195 0.000 1.005 289 I CA -0.848 60.319 61.300 -0.222 0.000 1.113 289 I CB 2.138 39.867 38.000 -0.453 0.000 1.289 289 I HN 0.707 nan 8.210 nan 0.000 0.436 290 S N 6.397 121.997 115.700 -0.167 0.000 2.733 290 S HA 0.476 4.948 4.470 0.003 0.000 0.307 290 S C -0.829 173.705 174.600 -0.109 0.000 1.127 290 S CA -0.727 57.402 58.200 -0.120 0.000 1.097 290 S CB 0.321 63.477 63.200 -0.073 0.000 1.003 290 S HN 0.391 nan 8.310 nan 0.000 0.477 291 K N 3.158 123.491 120.400 -0.111 0.000 2.259 291 K HA 0.486 4.808 4.320 0.003 0.000 0.249 291 K C -0.759 175.832 176.600 -0.015 0.000 0.942 291 K CA -0.916 55.340 56.287 -0.051 0.000 0.816 291 K CB 1.227 33.702 32.500 -0.042 0.000 1.155 291 K HN 0.559 nan 8.250 nan 0.000 0.428 292 N N 1.212 119.920 118.700 0.013 0.000 2.529 292 N HA 0.218 4.960 4.740 0.003 0.000 0.278 292 N C -0.377 175.156 175.510 0.037 0.000 1.146 292 N CA -0.034 53.026 53.050 0.017 0.000 0.980 292 N CB 1.085 39.583 38.487 0.017 0.000 1.124 292 N HN 0.526 nan 8.380 nan 0.000 0.458 293 T N -2.496 112.075 114.554 0.028 0.000 2.856 293 T HA 0.462 4.814 4.350 0.003 0.000 0.283 293 T C -0.146 174.575 174.700 0.035 0.000 1.008 293 T CA -0.894 61.229 62.100 0.038 0.000 0.997 293 T CB 1.413 70.298 68.868 0.028 0.000 0.992 293 T HN 0.175 nan 8.240 nan 0.000 0.454 294 S N 2.091 117.816 115.700 0.042 0.000 2.516 294 S HA 0.446 4.918 4.470 0.003 0.000 0.268 294 S C -0.101 174.521 174.600 0.036 0.000 1.251 294 S CA -0.594 57.629 58.200 0.038 0.000 1.153 294 S CB -0.052 63.171 63.200 0.038 0.000 1.009 294 S HN 0.982 nan 8.310 nan 0.000 0.479 295 T N 3.500 118.080 114.554 0.044 0.000 2.845 295 T HA 0.623 4.975 4.350 0.003 0.000 0.288 295 T C -0.448 174.280 174.700 0.047 0.000 0.980 295 T CA -0.220 61.907 62.100 0.046 0.000 1.071 295 T CB 0.633 69.539 68.868 0.063 0.000 0.941 295 T HN 0.478 nan 8.240 nan 0.000 0.487 296 S N 3.654 119.357 115.700 0.006 0.000 2.521 296 S HA 0.480 4.952 4.470 0.003 0.000 0.295 296 S C -0.402 174.124 174.600 -0.123 0.000 1.098 296 S CA -0.873 57.307 58.200 -0.033 0.000 0.999 296 S CB 1.609 64.795 63.200 -0.024 0.000 1.034 296 S HN 0.842 nan 8.310 nan 0.000 0.483 297 R N 1.819 122.164 120.500 -0.258 0.000 2.537 297 R HA 0.273 4.615 4.340 0.003 0.000 0.280 297 R C 0.219 176.421 176.300 -0.163 0.000 1.058 297 R CA 0.245 56.112 56.100 -0.388 0.000 1.057 297 R CB 0.215 30.168 30.300 -0.578 0.000 0.973 297 R HN 0.799 nan 8.270 nan 0.000 0.438 298 T N 0.520 115.010 114.554 -0.106 0.000 2.949 298 T HA 0.306 4.658 4.350 0.003 0.000 0.287 298 T C -0.814 173.917 174.700 0.051 0.000 1.034 298 T CA -0.784 61.302 62.100 -0.024 0.000 1.018 298 T CB 1.606 70.462 68.868 -0.021 0.000 1.135 298 T HN 0.748 nan 8.240 nan 0.000 0.532 299 H N 0.119 119.163 119.070 -0.044 0.000 2.690 299 H HA 0.582 5.140 4.556 0.003 0.000 0.368 299 H C -0.413 174.907 175.328 -0.014 0.000 1.150 299 H CA -0.334 55.698 56.048 -0.026 0.000 1.174 299 H CB 1.819 31.561 29.762 -0.033 0.000 1.684 299 H HN 0.972 nan 8.280 nan 0.000 0.538 300 T N 1.456 115.613 114.554 -0.661 0.000 2.771 300 T HA 0.220 4.572 4.350 0.003 0.000 0.291 300 T C 1.254 175.595 174.700 -0.598 0.000 0.954 300 T CA -0.133 61.687 62.100 -0.467 0.000 1.045 300 T CB 0.931 69.664 68.868 -0.226 0.000 0.917 300 T HN 0.650 nan 8.240 nan 0.000 0.484 301 S N 1.719 117.240 115.700 -0.298 0.000 2.442 301 S HA -0.080 4.392 4.470 0.003 0.000 0.236 301 S C 0.700 175.231 174.600 -0.115 0.000 1.007 301 S CA 0.185 58.284 58.200 -0.168 0.000 0.965 301 S CB -0.469 62.682 63.200 -0.082 0.000 0.773 301 S HN 0.790 nan 8.310 nan 0.000 0.504 302 E N 2.746 122.873 120.200 -0.120 0.000 2.428 302 E HA 0.213 4.565 4.350 0.003 0.000 0.257 302 E C -1.537 175.033 176.600 -0.049 0.000 1.197 302 E CA -1.468 54.892 56.400 -0.066 0.000 0.974 302 E CB -0.119 29.548 29.700 -0.056 0.000 0.976 302 E HN 0.308 nan 8.360 nan 0.000 0.463 303 P HA 0.012 nan 4.420 nan 0.000 0.313 303 P C 0.397 177.713 177.300 0.028 0.000 1.419 303 P CA 0.023 63.134 63.100 0.017 0.000 0.842 303 P CB -0.185 31.525 31.700 0.016 0.000 2.041 326 N N 0.966 119.679 118.700 0.022 0.000 2.708 326 N HA -0.130 4.612 4.740 0.003 0.000 0.249 326 N C -0.795 174.723 175.510 0.013 0.000 1.097 326 N CA 1.498 54.554 53.050 0.010 0.000 0.710 326 N CB -1.663 36.819 38.487 -0.007 0.000 1.032 326 N HN 0.710 nan 8.380 nan 0.000 0.551 327 S N -0.430 115.296 115.700 0.042 0.000 2.537 327 S HA 0.417 4.889 4.470 0.003 0.000 0.271 327 S C -0.648 174.005 174.600 0.089 0.000 1.148 327 S CA -0.962 57.273 58.200 0.059 0.000 0.868 327 S CB 2.124 65.351 63.200 0.044 0.000 1.115 327 S HN 0.162 nan 8.310 nan 0.000 0.461 328 N N 1.468 120.238 118.700 0.118 0.000 2.417 328 N HA 0.689 5.431 4.740 0.003 0.000 0.300 328 N C -0.858 174.712 175.510 0.100 0.000 1.102 328 N CA -0.521 52.602 53.050 0.121 0.000 0.886 328 N CB 1.980 40.566 38.487 0.165 0.000 1.203 328 N HN 0.713 nan 8.380 nan 0.000 0.496 329 S N -0.822 114.914 115.700 0.060 0.000 2.588 329 S HA 0.737 5.209 4.470 0.003 0.000 0.275 329 S C -0.697 173.892 174.600 -0.018 0.000 1.130 329 S CA -0.780 57.443 58.200 0.038 0.000 0.855 329 S CB 1.664 64.880 63.200 0.026 0.000 1.116 329 S HN 0.562 nan 8.310 nan 0.000 0.472 330 S N 0.336 116.033 115.700 -0.005 0.000 2.569 330 S HA 0.792 5.264 4.470 0.003 0.000 0.280 330 S C -0.833 173.762 174.600 -0.009 0.000 1.111 330 S CA -0.753 57.420 58.200 -0.044 0.000 0.887 330 S CB 1.511 64.706 63.200 -0.008 0.000 1.095 330 S HN 0.766 nan 8.310 nan 0.000 0.476 331 T N 1.819 116.363 114.554 -0.017 0.000 2.824 331 T HA 0.594 4.946 4.350 0.003 0.000 0.280 331 T C -0.594 174.109 174.700 0.006 0.000 0.995 331 T CA -0.485 61.612 62.100 -0.005 0.000 1.009 331 T CB 1.249 70.111 68.868 -0.010 0.000 0.955 331 T HN 0.587 nan 8.240 nan 0.000 0.452 332 V N 2.649 122.569 119.914 0.010 0.000 2.427 332 V HA 0.727 4.849 4.120 0.003 0.000 0.286 332 V C 0.158 176.263 176.094 0.019 0.000 1.034 332 V CA -0.896 61.416 62.300 0.019 0.000 0.893 332 V CB 1.327 33.163 31.823 0.020 0.000 0.982 332 V HN 1.052 nan 8.190 nan 0.000 0.452 333 A N 6.405 129.241 122.820 0.027 0.000 2.287 333 A HA 0.798 5.120 4.320 0.003 0.000 0.317 333 A C -0.508 177.115 177.584 0.066 0.000 1.220 333 A CA -0.519 51.538 52.037 0.034 0.000 0.835 333 A CB 0.391 19.407 19.000 0.027 0.000 1.180 333 A HN 0.779 nan 8.150 nan 0.000 0.500 334 I N 1.772 122.398 120.570 0.093 0.000 2.396 334 I HA 0.131 4.303 4.170 0.003 0.000 0.292 334 I C 0.043 176.292 176.117 0.220 0.000 0.999 334 I CA -0.602 60.791 61.300 0.154 0.000 1.310 334 I CB 1.291 39.425 38.000 0.223 0.000 1.404 334 I HN 0.650 nan 8.210 nan 0.000 0.496 335 D N 5.590 126.116 120.400 0.210 0.000 2.450 335 D HA -0.083 4.559 4.640 0.003 0.000 0.247 335 D C 0.990 177.499 176.300 0.348 0.000 1.162 335 D CA 0.341 54.481 54.000 0.233 0.000 0.879 335 D CB 0.558 41.438 40.800 0.133 0.000 1.163 335 D HN 0.527 nan 8.370 nan 0.000 0.472 336 H N 1.325 120.506 119.070 0.185 0.000 2.594 336 H HA 0.282 4.840 4.556 0.003 0.000 0.279 336 H C 0.155 175.597 175.328 0.190 0.000 1.042 336 H CA -0.560 55.615 56.048 0.211 0.000 1.177 336 H CB -0.347 29.490 29.762 0.125 0.000 1.524 336 H HN 0.071 nan 8.280 nan 0.000 0.537 337 S N 0.745 116.342 115.700 -0.173 0.000 2.634 337 S HA 0.225 4.697 4.470 0.003 0.000 0.254 337 S C 0.821 175.437 174.600 0.027 0.000 1.299 337 S CA -0.597 57.512 58.200 -0.151 0.000 0.974 337 S CB 0.785 63.938 63.200 -0.078 0.000 1.001 337 S HN 0.235 nan 8.310 nan 0.000 0.584 338 L N 0.822 122.081 121.223 0.061 0.000 2.456 338 L HA 0.382 4.724 4.340 0.003 0.000 0.257 338 L C 0.414 177.344 176.870 0.100 0.000 1.162 338 L CA -0.187 54.716 54.840 0.105 0.000 0.808 338 L CB 1.048 43.207 42.059 0.167 0.000 1.136 338 L HN 0.529 nan 8.230 nan 0.000 0.466 346 W N 1.823 123.209 121.300 0.145 0.000 2.316 346 W HA 0.124 4.786 4.660 0.003 0.000 0.324 346 W C 2.700 179.339 176.519 0.200 0.000 1.196 346 W CA 1.593 59.060 57.345 0.203 0.000 1.232 346 W CB -1.453 28.172 29.460 0.275 0.000 1.191 346 W HN 0.918 nan 8.180 nan 0.000 0.453 347 A N 0.039 123.168 122.820 0.514 0.000 1.958 347 A HA -0.323 3.999 4.320 0.003 0.000 0.221 347 A C 1.989 179.644 177.584 0.118 0.000 1.178 347 A CA 2.440 54.576 52.037 0.165 0.000 0.642 347 A CB -1.062 18.021 19.000 0.140 0.000 0.816 347 A HN 0.512 nan 8.150 nan 0.000 0.453 348 E N -0.949 119.349 120.200 0.164 0.000 2.017 348 E HA -0.175 4.177 4.350 0.003 0.000 0.193 348 E C 1.978 178.636 176.600 0.096 0.000 0.997 348 E CA 1.770 58.241 56.400 0.118 0.000 0.804 348 E CB -0.274 29.499 29.700 0.122 0.000 0.757 348 E HN 0.528 nan 8.360 nan 0.000 0.448 349 T N 0.838 115.465 114.554 0.122 0.000 2.849 349 T HA -0.150 4.202 4.350 0.003 0.000 0.270 349 T C 1.650 176.380 174.700 0.050 0.000 1.066 349 T CA 1.527 63.677 62.100 0.084 0.000 1.130 349 T CB -0.116 68.807 68.868 0.093 0.000 0.864 349 T HN 0.258 nan 8.240 nan 0.000 0.481 350 M N 0.139 119.770 119.600 0.050 0.000 2.509 350 M HA 0.252 4.734 4.480 0.003 0.000 0.250 350 M C 1.376 177.668 176.300 -0.012 0.000 1.132 350 M CA 0.104 55.405 55.300 0.002 0.000 1.080 350 M CB 0.234 32.814 32.600 -0.033 0.000 1.408 350 M HN 0.312 nan 8.290 nan 0.000 0.484 351 G N 2.860 111.665 108.800 0.010 0.000 2.370 351 G HA2 -0.229 3.733 3.960 0.003 0.000 0.293 351 G HA3 -0.229 3.733 3.960 0.003 0.000 0.293 351 G C -0.404 174.491 174.900 -0.008 0.000 0.992 351 G CA -0.149 44.957 45.100 0.009 0.000 1.247 351 G HN 0.435 nan 8.290 nan 0.000 0.505 352 L N 1.050 122.267 121.223 -0.011 0.000 2.259 352 L HA 0.290 4.632 4.340 0.003 0.000 0.288 352 L C 0.263 177.176 176.870 0.072 0.000 1.051 352 L CA -1.093 53.742 54.840 -0.008 0.000 0.824 352 L CB 0.611 42.589 42.059 -0.135 0.000 1.206 352 L HN 0.168 nan 8.230 nan 0.000 0.429 353 N N 0.980 119.682 118.700 0.003 0.000 2.467 353 N HA 0.124 4.866 4.740 0.003 0.000 0.262 353 N C 1.260 176.642 175.510 -0.214 0.000 1.234 353 N CA -0.226 52.778 53.050 -0.077 0.000 0.952 353 N CB 0.791 39.237 38.487 -0.068 0.000 1.158 353 N HN 0.385 nan 8.380 nan 0.000 0.463 354 T N 0.104 114.381 114.554 -0.462 0.000 2.822 354 T HA -0.163 4.189 4.350 0.003 0.000 0.270 354 T C 1.293 175.801 174.700 -0.321 0.000 1.064 354 T CA 1.643 63.276 62.100 -0.778 0.000 1.131 354 T CB -0.144 68.378 68.868 -0.576 0.000 0.858 354 T HN 0.637 nan 8.240 nan 0.000 0.483 355 A N 1.751 124.473 122.820 -0.165 0.000 2.307 355 A HA 0.174 4.496 4.320 0.003 0.000 0.218 355 A C 1.084 178.655 177.584 -0.022 0.000 1.228 355 A CA -0.289 51.707 52.037 -0.069 0.000 0.857 355 A CB -0.171 18.795 19.000 -0.057 0.000 0.897 355 A HN 0.602 nan 8.150 nan 0.000 0.495 356 D N -0.529 119.866 120.400 -0.008 0.000 2.325 356 D HA 0.260 4.902 4.640 0.003 0.000 0.262 356 D C -0.014 176.312 176.300 0.042 0.000 1.263 356 D CA 0.496 54.507 54.000 0.017 0.000 1.020 356 D CB 0.299 41.111 40.800 0.019 0.000 1.117 356 D HN -0.016 nan 8.370 nan 0.000 0.545 357 T N -1.949 112.624 114.554 0.031 0.000 3.579 357 T HA 0.538 4.890 4.350 0.003 0.000 0.360 357 T C -1.556 173.161 174.700 0.029 0.000 1.285 357 T CA -0.439 61.688 62.100 0.044 0.000 1.127 357 T CB 0.462 69.356 68.868 0.043 0.000 1.244 357 T HN 0.703 nan 8.240 nan 0.000 0.476 358 A N 4.367 127.217 122.820 0.050 0.000 2.327 358 A HA 0.812 5.134 4.320 0.003 0.000 0.283 358 A C 0.274 177.908 177.584 0.084 0.000 1.127 358 A CA -0.707 51.369 52.037 0.066 0.000 0.810 358 A CB 0.683 19.786 19.000 0.172 0.000 1.066 358 A HN 0.885 nan 8.150 nan 0.000 0.492 359 R N 1.939 122.480 120.500 0.069 0.000 2.540 359 R HA 0.726 5.068 4.340 0.003 0.000 0.287 359 R C -1.573 174.766 176.300 0.065 0.000 0.980 359 R CA -0.533 55.602 56.100 0.058 0.000 0.966 359 R CB 0.957 31.280 30.300 0.038 0.000 1.106 359 R HN 0.746 nan 8.270 nan 0.000 0.480 360 L N 3.388 124.642 121.223 0.052 0.000 2.386 360 L HA 0.540 4.882 4.340 0.003 0.000 0.271 360 L C -1.593 175.291 176.870 0.023 0.000 0.993 360 L CA -0.673 54.192 54.840 0.041 0.000 0.819 360 L CB 1.974 44.061 42.059 0.047 0.000 1.294 360 L HN 0.719 nan 8.230 nan 0.000 0.414 361 N N 3.107 121.813 118.700 0.009 0.000 2.396 361 N HA 0.880 5.622 4.740 0.003 0.000 0.275 361 N C -1.907 173.598 175.510 -0.009 0.000 1.218 361 N CA 0.005 53.056 53.050 0.002 0.000 0.812 361 N CB 2.683 41.170 38.487 0.000 0.000 1.592 361 N HN 0.886 nan 8.380 nan 0.000 0.480 362 A N 1.540 124.353 122.820 -0.012 0.000 2.599 362 A HA 0.596 4.918 4.320 0.003 0.000 0.290 362 A C -1.578 175.992 177.584 -0.024 0.000 1.101 362 A CA -0.803 51.222 52.037 -0.019 0.000 0.674 362 A CB 0.974 19.963 19.000 -0.018 0.000 1.277 362 A HN 0.713 nan 8.150 nan 0.000 0.419 363 N N -0.027 118.655 118.700 -0.030 0.000 2.392 363 N HA 0.676 5.418 4.740 0.003 0.000 0.283 363 N C -0.614 174.868 175.510 -0.047 0.000 1.003 363 N CA -0.460 52.567 53.050 -0.037 0.000 0.892 363 N CB 1.984 40.447 38.487 -0.039 0.000 1.193 363 N HN 0.739 nan 8.380 nan 0.000 0.487 364 I N -1.786 118.746 120.570 -0.063 0.000 3.042 364 I HA 0.665 4.837 4.170 0.003 0.000 0.310 364 I C -1.086 174.969 176.117 -0.103 0.000 1.117 364 I CA -1.047 60.195 61.300 -0.097 0.000 1.003 364 I CB 2.282 40.186 38.000 -0.161 0.000 1.228 364 I HN 0.314 nan 8.210 nan 0.000 0.443 365 R N 2.344 122.779 120.500 -0.108 0.000 2.673 365 R HA 0.485 4.827 4.340 0.003 0.000 0.281 365 R C -1.914 174.323 176.300 -0.104 0.000 0.991 365 R CA -0.802 55.283 56.100 -0.025 0.000 0.896 365 R CB 2.315 32.683 30.300 0.114 0.000 1.201 365 R HN 0.560 nan 8.270 nan 0.000 0.457 366 Y N 0.763 121.103 120.300 0.067 0.000 2.304 366 Y HA 0.355 4.907 4.550 0.003 0.000 0.328 366 Y C 0.361 176.173 175.900 -0.148 0.000 1.123 366 Y CA -0.424 57.659 58.100 -0.029 0.000 1.218 366 Y CB 1.563 40.044 38.460 0.036 0.000 1.207 366 Y HN 0.183 nan 8.280 nan 0.000 0.495 367 V N 4.541 124.287 119.914 -0.281 0.000 2.531 367 V HA 0.467 4.589 4.120 0.003 0.000 0.301 367 V C -1.211 174.632 176.094 -0.420 0.000 1.034 367 V CA -0.726 61.258 62.300 -0.527 0.000 0.865 367 V CB 1.587 32.857 31.823 -0.921 0.000 0.995 367 V HN 0.828 nan 8.190 nan 0.000 0.424 368 N N 3.948 122.450 118.700 -0.332 0.000 2.439 368 N HA 0.350 5.092 4.740 0.003 0.000 0.249 368 N C 0.548 175.916 175.510 -0.236 0.000 1.003 368 N CA 0.312 53.193 53.050 -0.281 0.000 0.942 368 N CB 1.543 39.858 38.487 -0.287 0.000 1.115 368 N HN 0.874 nan 8.380 nan 0.000 0.505 369 T N -0.065 114.384 114.554 -0.175 0.000 3.214 369 T HA 0.384 4.736 4.350 0.003 0.000 0.264 369 T C 0.914 175.514 174.700 -0.167 0.000 1.012 369 T CA -0.525 61.501 62.100 -0.124 0.000 0.901 369 T CB -0.001 68.849 68.868 -0.029 0.000 1.070 369 T HN 0.311 nan 8.240 nan 0.000 0.561 370 G N 1.439 110.088 108.800 -0.251 0.000 2.574 370 G HA2 0.460 4.422 3.960 0.003 0.000 0.248 370 G HA3 0.460 4.422 3.960 0.003 0.000 0.248 370 G C 0.709 175.431 174.900 -0.298 0.000 1.422 370 G CA 0.053 44.932 45.100 -0.369 0.000 1.051 370 G HN 0.365 nan 8.290 nan 0.000 0.560 371 T N -3.320 111.038 114.554 -0.326 0.000 3.043 371 T HA 0.624 4.976 4.350 0.003 0.000 0.272 371 T C 0.305 174.951 174.700 -0.090 0.000 0.990 371 T CA 0.594 62.587 62.100 -0.180 0.000 0.897 371 T CB 0.452 69.234 68.868 -0.144 0.000 1.111 371 T HN 1.020 nan 8.240 nan 0.000 0.529 372 A N 2.259 125.016 122.820 -0.105 0.000 2.498 372 A HA 0.887 5.209 4.320 0.003 0.000 0.298 372 A C -3.076 174.477 177.584 -0.051 0.000 1.075 372 A CA -2.059 50.010 52.037 0.054 0.000 0.714 372 A CB 1.822 21.035 19.000 0.354 0.000 1.299 372 A HN 0.096 nan 8.150 nan 0.000 0.407 373 P HA 0.614 nan 4.420 nan 0.000 0.279 373 P C -0.814 176.431 177.300 -0.092 0.000 1.276 373 P CA -0.344 62.696 63.100 -0.101 0.000 0.801 373 P CB 1.108 32.739 31.700 -0.115 0.000 1.127 374 I N 0.046 120.420 120.570 -0.328 0.000 2.608 374 I HA 0.352 4.524 4.170 0.003 0.000 0.295 374 I C -0.834 175.044 176.117 -0.398 0.000 1.049 374 I CA -0.915 60.258 61.300 -0.212 0.000 1.063 374 I CB 1.816 39.630 38.000 -0.309 0.000 1.248 374 I HN 0.283 nan 8.210 nan 0.000 0.424 375 Y N 4.774 125.104 120.300 0.050 0.000 2.361 375 Y HA 0.311 4.863 4.550 0.003 0.000 0.337 375 Y C 0.603 176.495 175.900 -0.013 0.000 0.965 375 Y CA -0.788 57.317 58.100 0.009 0.000 1.091 375 Y CB 1.347 39.837 38.460 0.049 0.000 1.182 375 Y HN 0.599 nan 8.280 nan 0.000 0.450 376 N N -0.040 118.695 118.700 0.059 0.000 2.815 376 N HA -0.168 4.574 4.740 0.003 0.000 0.247 376 N C -1.045 174.457 175.510 -0.014 0.000 1.030 376 N CA 1.010 54.072 53.050 0.019 0.000 0.881 376 N CB -1.213 37.315 38.487 0.069 0.000 1.134 376 N HN 0.284 nan 8.380 nan 0.000 0.582 377 V N 0.449 120.338 119.914 -0.042 0.000 2.971 377 V HA 0.623 4.745 4.120 0.003 0.000 0.309 377 V C -0.132 175.886 176.094 -0.127 0.000 1.130 377 V CA -0.794 61.484 62.300 -0.037 0.000 0.964 377 V CB 2.927 34.786 31.823 0.059 0.000 1.029 377 V HN 0.061 nan 8.190 nan 0.000 0.427 378 L N 3.941 125.080 121.223 -0.140 0.000 2.381 378 L HA 0.617 4.959 4.340 0.003 0.000 0.268 378 L C -2.617 174.210 176.870 -0.071 0.000 0.997 378 L CA -1.787 52.901 54.840 -0.253 0.000 0.818 378 L CB 2.877 44.612 42.059 -0.539 0.000 1.310 378 L HN 0.440 nan 8.230 nan 0.000 0.416 379 P HA 0.155 nan 4.420 nan 0.000 0.274 379 P C -0.702 176.686 177.300 0.148 0.000 1.231 379 P CA -0.310 62.878 63.100 0.148 0.000 0.790 379 P CB 0.554 32.422 31.700 0.280 0.000 0.951 380 T N 2.027 116.651 114.554 0.116 0.000 2.869 380 T HA 0.360 4.712 4.350 0.003 0.000 0.295 380 T C 0.026 174.803 174.700 0.129 0.000 0.987 380 T CA 0.109 62.278 62.100 0.114 0.000 1.109 380 T CB -0.076 68.835 68.868 0.073 0.000 0.932 380 T HN 0.300 nan 8.240 nan 0.000 0.518 381 T N 2.676 117.311 114.554 0.135 0.000 2.841 381 T HA 0.465 4.817 4.350 0.003 0.000 0.283 381 T C -0.255 174.490 174.700 0.076 0.000 1.000 381 T CA -0.737 61.431 62.100 0.112 0.000 0.977 381 T CB 1.402 70.341 68.868 0.118 0.000 0.979 381 T HN 0.421 nan 8.240 nan 0.000 0.446 382 S N 2.477 118.212 115.700 0.060 0.000 2.433 382 S HA 0.442 4.915 4.470 0.003 0.000 0.310 382 S C -0.507 174.115 174.600 0.037 0.000 1.097 382 S CA -0.711 57.517 58.200 0.045 0.000 1.103 382 S CB 0.709 63.932 63.200 0.039 0.000 0.992 382 S HN 0.550 nan 8.310 nan 0.000 0.469 383 L N 6.001 127.243 121.223 0.032 0.000 2.295 383 L HA 0.464 4.806 4.340 0.003 0.000 0.288 383 L C -0.861 176.023 176.870 0.023 0.000 1.079 383 L CA 0.055 54.910 54.840 0.025 0.000 0.830 383 L CB 0.156 42.229 42.059 0.023 0.000 1.200 383 L HN 0.412 nan 8.230 nan 0.000 0.438 384 V N 6.141 126.066 119.914 0.019 0.000 2.513 384 V HA 0.472 4.594 4.120 0.003 0.000 0.299 384 V C -0.320 175.779 176.094 0.009 0.000 1.035 384 V CA -0.756 61.553 62.300 0.015 0.000 0.889 384 V CB 1.720 33.551 31.823 0.013 0.000 0.988 384 V HN 0.641 nan 8.190 nan 0.000 0.440 385 L N 4.598 125.826 121.223 0.008 0.000 2.334 385 L HA 0.961 5.303 4.340 0.003 0.000 0.276 385 L C 0.633 177.502 176.870 -0.003 0.000 1.014 385 L CA 1.402 56.243 54.840 0.001 0.000 0.815 385 L CB 1.063 43.124 42.059 0.003 0.000 1.268 385 L HN 0.979 nan 8.230 nan 0.000 0.428 386 G N 4.334 113.127 108.800 -0.012 0.000 2.556 386 G HA2 -0.345 3.617 3.960 0.003 0.000 0.283 386 G HA3 -0.345 3.617 3.960 0.003 0.000 0.283 386 G C 0.709 175.603 174.900 -0.010 0.000 1.177 386 G CA 0.548 45.640 45.100 -0.014 0.000 0.978 386 G HN 0.739 nan 8.290 nan 0.000 0.554 387 K N 1.380 121.776 120.400 -0.007 0.000 2.242 387 K HA 0.087 4.409 4.320 0.003 0.000 0.200 387 K C 1.146 177.746 176.600 -0.001 0.000 1.050 387 K CA 1.144 57.428 56.287 -0.006 0.000 0.981 387 K CB 0.068 32.564 32.500 -0.006 0.000 0.795 387 K HN 0.648 nan 8.250 nan 0.000 0.477 388 N N -0.230 118.472 118.700 0.003 0.000 2.393 388 N HA -0.046 4.696 4.740 0.003 0.000 0.256 388 N C -1.125 174.392 175.510 0.011 0.000 1.449 388 N CA -0.177 52.877 53.050 0.007 0.000 0.887 388 N CB -0.205 38.286 38.487 0.006 0.000 1.374 388 N HN -0.065 nan 8.380 nan 0.000 0.503 389 Q N 1.168 120.974 119.800 0.011 0.000 2.681 389 Q HA 0.208 4.550 4.340 0.003 0.000 0.222 389 Q C -0.512 175.499 176.000 0.019 0.000 1.258 389 Q CA -0.047 55.766 55.803 0.016 0.000 1.014 389 Q CB 0.237 28.985 28.738 0.016 0.000 1.384 389 Q HN 0.142 nan 8.270 nan 0.000 0.570 390 T N 3.249 117.816 114.554 0.021 0.000 2.754 390 T HA 0.053 4.405 4.350 0.003 0.000 0.282 390 T C 1.444 176.160 174.700 0.027 0.000 0.923 390 T CA 0.155 62.269 62.100 0.023 0.000 1.164 390 T CB 0.267 69.150 68.868 0.024 0.000 0.873 390 T HN 0.462 nan 8.240 nan 0.000 0.537 391 L N 1.729 122.969 121.223 0.028 0.000 2.068 391 L HA 0.263 4.605 4.340 0.003 0.000 0.204 391 L C 1.394 178.284 176.870 0.034 0.000 1.076 391 L CA 0.655 55.514 54.840 0.032 0.000 0.753 391 L CB -0.226 41.853 42.059 0.033 0.000 0.910 391 L HN 0.672 nan 8.230 nan 0.000 0.439 392 A N -1.357 121.483 122.820 0.032 0.000 2.594 392 A HA 0.665 4.987 4.320 0.003 0.000 0.291 392 A C -0.911 176.695 177.584 0.037 0.000 1.105 392 A CA -0.346 51.712 52.037 0.034 0.000 0.694 392 A CB 1.520 20.540 19.000 0.034 0.000 1.291 392 A HN -0.074 nan 8.150 nan 0.000 0.410 393 T N 1.668 116.246 114.554 0.040 0.000 2.833 393 T HA 0.507 4.859 4.350 0.003 0.000 0.297 393 T C -0.563 174.170 174.700 0.056 0.000 1.015 393 T CA 0.081 62.209 62.100 0.047 0.000 0.963 393 T CB 0.096 68.990 68.868 0.043 0.000 0.955 393 T HN 0.414 nan 8.240 nan 0.000 0.449 394 I N 4.065 124.676 120.570 0.070 0.000 2.297 394 I HA 0.381 4.553 4.170 0.003 0.000 0.291 394 I C 0.471 176.660 176.117 0.120 0.000 1.033 394 I CA -0.523 60.831 61.300 0.090 0.000 1.253 394 I CB 0.683 38.738 38.000 0.092 0.000 1.396 394 I HN 0.297 nan 8.210 nan 0.000 0.476 395 K N 4.147 124.609 120.400 0.103 0.000 2.258 395 K HA 0.797 5.119 4.320 0.003 0.000 0.236 395 K C -0.410 176.251 176.600 0.102 0.000 1.008 395 K CA -0.871 55.474 56.287 0.096 0.000 0.869 395 K CB 2.073 34.611 32.500 0.063 0.000 1.171 395 K HN 0.625 nan 8.250 nan 0.000 0.447 396 A N 1.715 124.576 122.820 0.069 0.000 2.354 396 A HA 0.252 4.574 4.320 0.003 0.000 0.269 396 A C -0.344 177.266 177.584 0.043 0.000 1.109 396 A CA -0.298 51.770 52.037 0.052 0.000 0.800 396 A CB 0.256 19.245 19.000 -0.018 0.000 1.045 396 A HN 0.605 nan 8.150 nan 0.000 0.489 397 K N 0.574 121.003 120.400 0.048 0.000 2.120 397 K HA 0.291 4.613 4.320 0.003 0.000 0.245 397 K C 0.153 176.769 176.600 0.026 0.000 1.024 397 K CA 0.178 56.484 56.287 0.032 0.000 0.906 397 K CB 0.343 32.858 32.500 0.025 0.000 1.051 397 K HN 0.852 nan 8.250 nan 0.000 0.491 398 E N 0.163 120.374 120.200 0.019 0.000 3.912 398 E HA -0.380 3.972 4.350 0.003 0.000 0.335 398 E C -0.030 176.581 176.600 0.018 0.000 0.654 398 E CA 0.985 57.396 56.400 0.018 0.000 1.177 398 E CB -0.904 28.809 29.700 0.022 0.000 1.650 398 E HN 0.806 nan 8.360 nan 0.000 0.430 399 N N -1.165 117.546 118.700 0.017 0.000 2.887 399 N HA -0.239 4.503 4.740 0.003 0.000 0.219 399 N C -0.216 175.300 175.510 0.011 0.000 0.855 399 N CA 2.330 55.389 53.050 0.015 0.000 1.164 399 N CB -0.848 37.650 38.487 0.017 0.000 0.969 399 N HN 0.575 nan 8.380 nan 0.000 0.610 400 Q N 0.068 119.875 119.800 0.012 0.000 2.878 400 Q HA 0.315 4.657 4.340 0.003 0.000 0.232 400 Q C 0.392 176.399 176.000 0.012 0.000 0.893 400 Q CA -0.438 55.370 55.803 0.010 0.000 0.742 400 Q CB 1.165 29.912 28.738 0.016 0.000 1.354 400 Q HN -0.014 nan 8.270 nan 0.000 0.466 401 L N -0.230 120.993 121.223 0.000 0.000 2.376 401 L HA 0.001 4.343 4.340 0.003 0.000 0.219 401 L C 0.504 177.386 176.870 0.022 0.000 1.133 401 L CA 0.880 55.732 54.840 0.021 0.000 0.816 401 L CB -1.029 41.044 42.059 0.024 0.000 0.933 401 L HN 0.663 nan 8.230 nan 0.000 0.449 402 S N 0.489 116.193 115.700 0.007 0.000 3.783 402 S HA -0.169 4.303 4.470 0.003 0.000 0.360 402 S C 0.450 175.064 174.600 0.023 0.000 1.006 402 S CA 0.825 59.039 58.200 0.025 0.000 1.115 402 S CB -1.148 62.073 63.200 0.035 0.000 0.893 402 S HN 0.729 nan 8.310 nan 0.000 0.475 403 Q N 0.054 119.831 119.800 -0.037 0.000 3.017 403 Q HA 0.897 5.239 4.340 0.003 0.000 0.299 403 Q C -0.181 175.728 176.000 -0.151 0.000 1.046 403 Q CA -1.028 54.729 55.803 -0.076 0.000 0.821 403 Q CB 1.083 29.736 28.738 -0.142 0.000 1.481 403 Q HN 0.470 nan 8.270 nan 0.000 0.494 404 I N 0.385 120.829 120.570 -0.210 0.000 2.619 404 I HA 0.472 4.644 4.170 0.003 0.000 0.292 404 I C -1.852 174.070 176.117 -0.326 0.000 1.100 404 I CA -1.409 59.686 61.300 -0.343 0.000 1.043 404 I CB 1.931 39.742 38.000 -0.314 0.000 1.239 404 I HN 0.607 nan 8.210 nan 0.000 0.420 405 L N 8.195 129.181 121.223 -0.396 0.000 2.387 405 L HA 0.665 5.007 4.340 0.003 0.000 0.259 405 L C -0.008 176.698 176.870 -0.273 0.000 1.050 405 L CA -0.165 54.508 54.840 -0.279 0.000 0.922 405 L CB 0.659 42.539 42.059 -0.298 0.000 1.280 405 L HN 0.664 nan 8.230 nan 0.000 0.449 406 A N 5.710 128.409 122.820 -0.200 0.000 2.366 406 A HA 0.680 5.002 4.320 0.003 0.000 0.249 406 A C -2.372 175.120 177.584 -0.153 0.000 1.084 406 A CA -1.156 50.780 52.037 -0.167 0.000 0.794 406 A CB -0.460 18.479 19.000 -0.102 0.000 1.034 406 A HN 0.604 nan 8.150 nan 0.000 0.491 407 P HA 0.054 nan 4.420 nan 0.000 0.265 407 P C 0.265 177.497 177.300 -0.113 0.000 1.187 407 P CA 0.820 63.833 63.100 -0.145 0.000 0.766 407 P CB 0.250 31.877 31.700 -0.123 0.000 0.820 408 N N 0.227 118.850 118.700 -0.128 0.000 2.878 408 N HA -0.167 4.575 4.740 0.003 0.000 0.247 408 N C -0.694 174.765 175.510 -0.085 0.000 1.021 408 N CA 1.001 53.994 53.050 -0.096 0.000 0.873 408 N CB -1.497 36.963 38.487 -0.046 0.000 1.128 408 N HN 0.410 nan 8.380 nan 0.000 0.571 409 N N -0.646 117.983 118.700 -0.119 0.000 2.381 409 N HA 0.432 5.174 4.740 0.003 0.000 0.294 409 N C -0.764 174.673 175.510 -0.121 0.000 1.216 409 N CA -0.230 52.795 53.050 -0.043 0.000 0.803 409 N CB 0.519 39.006 38.487 -0.000 0.000 1.372 409 N HN 0.085 nan 8.380 nan 0.000 0.500 410 Y N -0.130 120.171 120.300 0.002 0.000 2.453 410 Y HA 0.424 4.976 4.550 0.003 0.000 0.326 410 Y C -0.569 175.392 175.900 0.102 0.000 1.186 410 Y CA -0.576 57.537 58.100 0.021 0.000 1.200 410 Y CB 1.334 39.790 38.460 -0.007 0.000 1.247 410 Y HN 0.425 nan 8.280 nan 0.000 0.482 411 Y N 3.580 123.976 120.300 0.159 0.000 2.354 411 Y HA 0.499 5.051 4.550 0.003 0.000 0.330 411 Y C -3.028 172.975 175.900 0.171 0.000 1.011 411 Y CA -2.926 55.246 58.100 0.119 0.000 1.099 411 Y CB 1.747 40.237 38.460 0.050 0.000 1.179 411 Y HN 0.341 nan 8.280 nan 0.000 0.442 412 P HA 0.173 nan 4.420 nan 0.000 0.274 412 P C -0.719 176.520 177.300 -0.101 0.000 1.237 412 P CA -0.188 62.604 63.100 -0.514 0.000 0.793 412 P CB 0.744 32.167 31.700 -0.462 0.000 0.977 413 S N 1.573 117.263 115.700 -0.017 0.000 2.560 413 S HA -0.009 4.464 4.470 0.003 0.000 0.276 413 S C 1.079 175.654 174.600 -0.042 0.000 1.350 413 S CA -0.219 57.998 58.200 0.028 0.000 1.024 413 S CB 0.156 63.377 63.200 0.034 0.000 0.864 413 S HN 0.305 nan 8.310 nan 0.000 0.536 414 K N 1.755 122.113 120.400 -0.071 0.000 2.360 414 K HA -0.101 4.221 4.320 0.003 0.000 0.201 414 K C 1.342 177.886 176.600 -0.095 0.000 1.046 414 K CA 1.065 57.266 56.287 -0.144 0.000 0.945 414 K CB -0.701 31.676 32.500 -0.205 0.000 0.750 414 K HN 0.873 nan 8.250 nan 0.000 0.464 415 N N 0.539 119.203 118.700 -0.059 0.000 2.398 415 N HA -0.025 4.717 4.740 0.003 0.000 0.188 415 N C 0.468 175.951 175.510 -0.046 0.000 1.122 415 N CA 0.113 53.135 53.050 -0.046 0.000 0.866 415 N CB 0.029 38.500 38.487 -0.027 0.000 0.970 415 N HN 0.089 nan 8.380 nan 0.000 0.462 416 L N -0.041 121.146 121.223 -0.059 0.000 2.286 416 L HA 0.674 5.016 4.340 0.003 0.000 0.265 416 L C 0.229 177.054 176.870 -0.076 0.000 1.012 416 L CA -1.566 53.236 54.840 -0.063 0.000 0.818 416 L CB 1.435 43.450 42.059 -0.074 0.000 1.337 416 L HN -0.068 nan 8.230 nan 0.000 0.438 417 A N 1.301 124.079 122.820 -0.070 0.000 2.477 417 A HA 0.462 4.784 4.320 0.003 0.000 0.246 417 A C -2.314 175.217 177.584 -0.089 0.000 1.078 417 A CA -0.774 51.221 52.037 -0.069 0.000 0.770 417 A CB -0.658 18.309 19.000 -0.054 0.000 1.011 417 A HN 0.388 nan 8.150 nan 0.000 0.494 418 P HA 0.273 nan 4.420 nan 0.000 0.274 418 P C -0.495 176.762 177.300 -0.071 0.000 1.260 418 P CA -0.258 62.793 63.100 -0.082 0.000 0.793 418 P CB 0.387 32.047 31.700 -0.067 0.000 1.048 419 I N 0.217 120.753 120.570 -0.057 0.000 2.365 419 I HA 0.395 4.567 4.170 0.003 0.000 0.291 419 I C 0.375 176.482 176.117 -0.017 0.000 1.004 419 I CA -0.537 60.751 61.300 -0.021 0.000 1.311 419 I CB 0.945 38.972 38.000 0.045 0.000 1.401 419 I HN 0.281 nan 8.210 nan 0.000 0.491 420 A N 7.634 130.447 122.820 -0.011 0.000 2.305 420 A HA 0.659 4.981 4.320 0.003 0.000 0.322 420 A C -0.371 177.213 177.584 0.001 0.000 1.187 420 A CA -0.649 51.381 52.037 -0.011 0.000 0.825 420 A CB 0.623 19.614 19.000 -0.016 0.000 1.164 420 A HN 0.703 nan 8.150 nan 0.000 0.498 421 L N 2.891 124.115 121.223 0.001 0.000 2.433 421 L HA 0.143 4.485 4.340 0.003 0.000 0.275 421 L C -0.284 176.590 176.870 0.007 0.000 1.128 421 L CA -0.261 54.585 54.840 0.010 0.000 0.875 421 L CB -0.388 41.677 42.059 0.010 0.000 1.171 421 L HN 0.802 nan 8.230 nan 0.000 0.463 422 N N 1.780 120.483 118.700 0.006 0.000 2.522 422 N HA -0.143 4.599 4.740 0.003 0.000 0.281 422 N C -0.200 175.303 175.510 -0.012 0.000 1.267 422 N CA 0.884 53.933 53.050 -0.002 0.000 0.675 422 N CB -0.534 37.959 38.487 0.010 0.000 0.890 422 N HN 0.837 nan 8.380 nan 0.000 0.542 423 A N 0.975 123.777 122.820 -0.029 0.000 2.425 423 A HA 0.129 4.451 4.320 0.003 0.000 0.242 423 A C 1.492 179.056 177.584 -0.035 0.000 1.077 423 A CA 0.430 52.446 52.037 -0.034 0.000 0.781 423 A CB 0.478 19.449 19.000 -0.048 0.000 1.020 423 A HN 0.643 nan 8.150 nan 0.000 0.494 424 Q N 0.131 119.919 119.800 -0.018 0.000 2.002 424 Q HA -0.250 4.092 4.340 0.003 0.000 0.204 424 Q C 1.190 177.191 176.000 0.002 0.000 0.988 424 Q CA 2.346 58.150 55.803 0.002 0.000 0.843 424 Q CB -0.256 28.486 28.738 0.007 0.000 0.908 424 Q HN 0.895 nan 8.270 nan 0.000 0.420 425 D N 0.691 121.077 120.400 -0.024 0.000 2.221 425 D HA -0.132 4.510 4.640 0.003 0.000 0.204 425 D C -0.102 176.082 176.300 -0.194 0.000 0.982 425 D CA 0.858 54.837 54.000 -0.035 0.000 0.857 425 D CB -0.265 40.511 40.800 -0.040 0.000 0.934 425 D HN 0.255 nan 8.370 nan 0.000 0.475 426 D N -2.173 118.065 120.400 -0.271 0.000 2.264 426 D HA 0.148 4.790 4.640 0.003 0.000 0.249 426 D C 0.318 176.383 176.300 -0.392 0.000 1.070 426 D CA -0.326 53.341 54.000 -0.555 0.000 0.912 426 D CB 0.494 41.101 40.800 -0.322 0.000 1.193 426 D HN 0.091 nan 8.370 nan 0.000 0.427 427 F N 0.013 119.973 119.950 0.016 0.000 2.784 427 F HA 0.259 4.788 4.527 0.003 0.000 0.316 427 F C 2.064 177.873 175.800 0.016 0.000 1.026 427 F CA -0.482 57.527 58.000 0.014 0.000 1.188 427 F CB -0.541 38.466 39.000 0.012 0.000 0.999 427 F HN 0.318 nan 8.300 nan 0.000 0.605 428 S N 0.777 116.592 115.700 0.192 0.000 2.489 428 S HA 0.002 4.474 4.470 0.003 0.000 0.228 428 S C 0.997 175.634 174.600 0.061 0.000 0.995 428 S CA 0.470 58.763 58.200 0.155 0.000 0.934 428 S CB -0.929 62.362 63.200 0.151 0.000 0.771 428 S HN 0.422 nan 8.310 nan 0.000 0.522 429 S N 1.727 117.432 115.700 0.008 0.000 2.573 429 S HA 0.020 4.492 4.470 0.003 0.000 0.297 429 S C 0.061 174.679 174.600 0.029 0.000 1.280 429 S CA -0.137 58.066 58.200 0.005 0.000 1.061 429 S CB 0.046 63.237 63.200 -0.016 0.000 0.812 429 S HN 0.303 nan 8.310 nan 0.000 0.500 430 T N 6.141 120.713 114.554 0.030 0.000 2.751 430 T HA 0.293 4.645 4.350 0.003 0.000 0.290 430 T C -2.229 172.491 174.700 0.033 0.000 0.919 430 T CA -0.638 61.483 62.100 0.034 0.000 1.136 430 T CB -0.035 68.853 68.868 0.034 0.000 0.875 430 T HN 0.541 nan 8.240 nan 0.000 0.532 431 P HA 0.183 nan 4.420 nan 0.000 0.268 431 P C -0.238 177.084 177.300 0.036 0.000 1.205 431 P CA -0.255 62.866 63.100 0.035 0.000 0.771 431 P CB 0.375 32.098 31.700 0.038 0.000 0.858 432 I N 1.877 122.469 120.570 0.036 0.000 2.352 432 I HA 0.253 4.425 4.170 0.003 0.000 0.290 432 I C 0.823 176.969 176.117 0.048 0.000 1.036 432 I CA 0.091 61.415 61.300 0.040 0.000 1.336 432 I CB 0.925 38.947 38.000 0.037 0.000 1.407 432 I HN 0.249 nan 8.210 nan 0.000 0.497 433 T N 7.533 122.118 114.554 0.052 0.000 2.876 433 T HA 0.692 5.044 4.350 0.003 0.000 0.289 433 T C -0.619 174.125 174.700 0.073 0.000 1.014 433 T CA -0.627 61.510 62.100 0.061 0.000 0.986 433 T CB 1.063 69.963 68.868 0.053 0.000 1.021 433 T HN 0.459 nan 8.240 nan 0.000 0.458 434 M N 3.884 123.542 119.600 0.097 0.000 2.602 434 M HA 0.471 4.953 4.480 0.003 0.000 0.312 434 M C 0.014 176.386 176.300 0.119 0.000 1.181 434 M CA -1.122 54.246 55.300 0.114 0.000 0.910 434 M CB 1.981 34.676 32.600 0.158 0.000 1.723 434 M HN 0.788 nan 8.290 nan 0.000 0.459 435 N N 0.061 118.832 118.700 0.118 0.000 2.405 435 N HA 0.093 4.835 4.740 0.003 0.000 0.269 435 N C 0.343 175.958 175.510 0.176 0.000 1.249 435 N CA -0.406 52.723 53.050 0.132 0.000 0.974 435 N CB 0.243 38.800 38.487 0.116 0.000 1.204 435 N HN 0.683 nan 8.380 nan 0.000 0.565 436 Y N 0.090 120.427 120.300 0.063 0.000 2.128 436 Y HA -0.213 4.339 4.550 0.003 0.000 0.284 436 Y C 1.380 177.358 175.900 0.130 0.000 1.154 436 Y CA 2.071 60.210 58.100 0.065 0.000 1.149 436 Y CB -0.382 38.092 38.460 0.023 0.000 0.976 436 Y HN 0.540 nan 8.280 nan 0.000 0.505 437 N N 0.144 118.954 118.700 0.184 0.000 2.106 437 N HA -0.172 4.570 4.740 0.003 0.000 0.188 437 N C 1.769 177.307 175.510 0.047 0.000 1.029 437 N CA 1.795 54.904 53.050 0.098 0.000 0.848 437 N CB -0.555 38.009 38.487 0.129 0.000 1.007 437 N HN 0.530 nan 8.380 nan 0.000 0.423 438 Q N -0.341 119.505 119.800 0.077 0.000 2.030 438 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 438 Q C 1.837 177.875 176.000 0.064 0.000 0.986 438 Q CA 1.349 57.190 55.803 0.063 0.000 0.843 438 Q CB -0.369 28.416 28.738 0.078 0.000 0.904 438 Q HN 0.375 nan 8.270 nan 0.000 0.420 439 F N 1.326 121.248 119.950 -0.047 0.000 2.120 439 F HA -0.266 4.263 4.527 0.004 0.000 0.300 439 F C 1.831 177.582 175.800 -0.082 0.000 1.095 439 F CA 1.305 59.280 58.000 -0.043 0.000 1.249 439 F CB -0.071 38.892 39.000 -0.063 0.000 0.995 439 F HN -0.007 nan 8.300 nan 0.000 0.480 440 L N 0.041 121.302 121.223 0.064 0.000 2.012 440 L HA -0.253 4.089 4.340 0.003 0.000 0.210 440 L C 2.525 179.334 176.870 -0.102 0.000 1.073 440 L CA 2.082 56.894 54.840 -0.047 0.000 0.748 440 L CB -0.946 41.043 42.059 -0.116 0.000 0.891 440 L HN 0.277 nan 8.230 nan 0.000 0.431 441 E N 0.305 120.459 120.200 -0.077 0.000 2.077 441 E HA -0.251 4.101 4.350 0.003 0.000 0.193 441 E C 2.329 178.855 176.600 -0.122 0.000 0.989 441 E CA 0.860 57.211 56.400 -0.083 0.000 0.800 441 E CB 0.009 29.682 29.700 -0.045 0.000 0.746 441 E HN 0.318 nan 8.360 nan 0.000 0.452 442 L N 1.442 122.578 121.223 -0.143 0.000 2.079 442 L HA -0.207 4.135 4.340 0.003 0.000 0.210 442 L C 2.147 178.884 176.870 -0.223 0.000 1.081 442 L CA 2.135 56.876 54.840 -0.165 0.000 0.752 442 L CB -0.733 41.209 42.059 -0.194 0.000 0.896 442 L HN 0.308 nan 8.230 nan 0.000 0.433 443 E N -0.318 119.677 120.200 -0.342 0.000 2.158 443 E HA -0.198 4.154 4.350 0.003 0.000 0.191 443 E C 2.060 178.424 176.600 -0.395 0.000 0.982 443 E CA 0.649 56.759 56.400 -0.482 0.000 0.823 443 E CB 0.136 29.560 29.700 -0.460 0.000 0.766 443 E HN 0.460 nan 8.360 nan 0.000 0.468 444 K N -0.357 119.888 120.400 -0.258 0.000 2.211 444 K HA -0.079 4.243 4.320 0.003 0.000 0.203 444 K C 2.134 178.613 176.600 -0.201 0.000 1.050 444 K CA 1.652 57.812 56.287 -0.213 0.000 0.945 444 K CB 0.106 32.518 32.500 -0.147 0.000 0.732 444 K HN 0.255 nan 8.250 nan 0.000 0.451 445 T N -2.575 111.873 114.554 -0.177 0.000 3.018 445 T HA 0.088 4.440 4.350 0.003 0.000 0.246 445 T C 0.502 175.121 174.700 -0.135 0.000 1.026 445 T CA -0.294 61.722 62.100 -0.139 0.000 1.081 445 T CB 0.267 69.076 68.868 -0.097 0.000 0.970 445 T HN -0.091 nan 8.240 nan 0.000 0.475 446 K N 1.360 121.678 120.400 -0.136 0.000 3.035 446 K HA -0.191 4.131 4.320 0.003 0.000 0.262 446 K C -0.177 176.413 176.600 -0.016 0.000 1.024 446 K CA 0.886 57.136 56.287 -0.063 0.000 0.748 446 K CB -2.041 30.405 32.500 -0.089 0.000 1.247 446 K HN 0.874 nan 8.250 nan 0.000 0.482 447 Q N -0.238 119.547 119.800 -0.025 0.000 2.295 447 Q HA 0.595 4.937 4.340 0.003 0.000 0.268 447 Q C -1.199 174.794 176.000 -0.012 0.000 1.010 447 Q CA -0.752 55.041 55.803 -0.016 0.000 0.856 447 Q CB 1.507 30.226 28.738 -0.032 0.000 1.349 447 Q HN 0.189 nan 8.270 nan 0.000 0.412 448 L N 1.896 123.119 121.223 -0.000 0.000 2.293 448 L HA 0.770 5.112 4.340 0.003 0.000 0.264 448 L C -0.570 176.302 176.870 0.003 0.000 1.029 448 L CA -1.194 53.647 54.840 0.001 0.000 0.897 448 L CB 2.119 44.183 42.059 0.008 0.000 1.497 448 L HN 0.671 nan 8.230 nan 0.000 0.495 449 R N 0.661 121.165 120.500 0.007 0.000 2.535 449 R HA 0.469 4.811 4.340 0.003 0.000 0.274 449 R C -2.144 174.166 176.300 0.017 0.000 1.090 449 R CA -0.649 55.457 56.100 0.009 0.000 0.930 449 R CB 1.349 31.651 30.300 0.005 0.000 1.223 449 R HN 0.288 nan 8.270 nan 0.000 0.441 450 L N 3.832 125.069 121.223 0.024 0.000 2.272 450 L HA 0.421 4.763 4.340 0.003 0.000 0.289 450 L C -0.708 176.190 176.870 0.047 0.000 1.032 450 L CA -0.315 54.547 54.840 0.035 0.000 0.810 450 L CB 1.452 43.535 42.059 0.040 0.000 1.205 450 L HN 0.665 nan 8.230 nan 0.000 0.422 451 D N 2.497 122.926 120.400 0.048 0.000 2.454 451 D HA 0.265 4.907 4.640 0.003 0.000 0.225 451 D C -0.040 176.305 176.300 0.075 0.000 1.081 451 D CA -0.061 53.972 54.000 0.055 0.000 0.864 451 D CB 1.492 42.316 40.800 0.040 0.000 1.040 451 D HN 0.352 nan 8.370 nan 0.000 0.517 452 T N 1.969 116.583 114.554 0.101 0.000 2.767 452 T HA 0.249 4.601 4.350 0.003 0.000 0.284 452 T C 0.428 175.200 174.700 0.120 0.000 0.973 452 T CA -0.866 61.314 62.100 0.134 0.000 0.996 452 T CB 1.317 70.296 68.868 0.186 0.000 0.927 452 T HN 0.318 nan 8.240 nan 0.000 0.456 453 D N 2.460 122.917 120.400 0.095 0.000 2.376 453 D HA 0.056 4.698 4.640 0.003 0.000 0.268 453 D C 0.377 176.660 176.300 -0.028 0.000 1.252 453 D CA -0.358 53.661 54.000 0.031 0.000 1.041 453 D CB 0.534 41.338 40.800 0.006 0.000 1.109 453 D HN 0.442 nan 8.370 nan 0.000 0.552 454 Q N -0.781 118.887 119.800 -0.219 0.000 2.155 454 Q HA 0.243 4.585 4.340 0.003 0.000 0.273 454 Q C -0.654 174.841 176.000 -0.842 0.000 0.857 454 Q CA -0.365 54.994 55.803 -0.740 0.000 1.116 454 Q CB 1.135 29.572 28.738 -0.503 0.000 1.209 454 Q HN 0.429 nan 8.270 nan 0.000 0.460 455 V N -0.949 118.742 119.914 -0.371 0.000 2.326 455 V HA 0.163 4.285 4.120 0.003 0.000 0.249 455 V C -0.072 176.053 176.094 0.052 0.000 1.114 455 V CA -0.163 62.052 62.300 -0.141 0.000 1.028 455 V CB -0.632 31.179 31.823 -0.020 0.000 1.170 455 V HN 0.235 nan 8.190 nan 0.000 0.494 456 Y N 3.952 124.311 120.300 0.098 0.000 2.458 456 Y HA 0.595 5.147 4.550 0.003 0.000 0.256 456 Y C 1.653 177.706 175.900 0.254 0.000 1.159 456 Y CA -0.465 57.685 58.100 0.083 0.000 1.261 456 Y CB -0.175 38.203 38.460 -0.137 0.000 1.119 456 Y HN 1.020 nan 8.280 nan 0.000 0.524 457 G N 0.848 109.866 108.800 0.364 0.000 2.584 457 G HA2 -0.266 3.696 3.960 0.003 0.000 0.229 457 G HA3 -0.266 3.696 3.960 0.003 0.000 0.229 457 G C -0.273 174.796 174.900 0.281 0.000 1.320 457 G CA -0.512 44.750 45.100 0.269 0.000 0.891 457 G HN 0.213 nan 8.290 nan 0.000 0.573 458 N N -0.265 118.534 118.700 0.164 0.000 2.408 458 N HA 0.607 5.349 4.740 0.003 0.000 0.260 458 N C 0.230 175.748 175.510 0.013 0.000 1.242 458 N CA -0.149 52.921 53.050 0.033 0.000 0.959 458 N CB 0.690 39.176 38.487 -0.001 0.000 1.201 458 N HN 0.581 nan 8.380 nan 0.000 0.511 459 I N 0.573 121.036 120.570 -0.178 0.000 2.377 459 I HA 0.333 4.505 4.170 0.003 0.000 0.293 459 I C 0.248 176.294 176.117 -0.119 0.000 0.987 459 I CA -1.061 60.108 61.300 -0.219 0.000 1.185 459 I CB 1.584 39.223 38.000 -0.602 0.000 1.341 459 I HN 0.387 nan 8.210 nan 0.000 0.455 460 A N 4.506 127.293 122.820 -0.055 0.000 2.396 460 A HA 0.437 4.759 4.320 0.003 0.000 0.279 460 A C 0.104 177.696 177.584 0.013 0.000 1.165 460 A CA 0.068 52.011 52.037 -0.158 0.000 0.824 460 A CB 0.204 18.947 19.000 -0.428 0.000 1.100 460 A HN 0.702 nan 8.150 nan 0.000 0.516 461 T N 1.617 116.163 114.554 -0.013 0.000 2.945 461 T HA 0.504 4.856 4.350 0.003 0.000 0.286 461 T C -0.762 173.982 174.700 0.074 0.000 1.025 461 T CA -0.336 61.803 62.100 0.065 0.000 1.039 461 T CB 0.534 69.416 68.868 0.023 0.000 1.068 461 T HN 0.500 nan 8.240 nan 0.000 0.497 462 Y N 3.524 123.809 120.300 -0.025 0.000 2.304 462 Y HA 0.482 5.034 4.550 0.004 0.000 0.328 462 Y C -0.150 175.635 175.900 -0.192 0.000 1.123 462 Y CA -0.600 57.427 58.100 -0.122 0.000 1.218 462 Y CB 0.650 38.999 38.460 -0.186 0.000 1.207 462 Y HN 0.531 nan 8.280 nan 0.000 0.495 463 N N 7.238 125.490 118.700 -0.747 0.000 2.511 463 N HA 0.136 4.878 4.740 0.003 0.000 0.249 463 N C 0.126 175.310 175.510 -0.543 0.000 0.971 463 N CA -0.292 52.494 53.050 -0.441 0.000 0.938 463 N CB 0.434 38.789 38.487 -0.221 0.000 1.131 463 N HN 0.724 nan 8.380 nan 0.000 0.505 464 F N 1.254 121.131 119.950 -0.122 0.000 2.115 464 F HA -0.322 4.207 4.527 0.003 0.000 0.300 464 F C 2.147 177.938 175.800 -0.015 0.000 1.092 464 F CA 1.432 59.475 58.000 0.071 0.000 1.245 464 F CB -0.339 38.760 39.000 0.164 0.000 0.995 464 F HN 0.527 nan 8.300 nan 0.000 0.481 465 E N 1.168 121.462 120.200 0.156 0.000 2.055 465 E HA -0.304 4.048 4.350 0.003 0.000 0.209 465 E C 1.192 177.804 176.600 0.021 0.000 1.036 465 E CA 1.867 58.311 56.400 0.074 0.000 0.849 465 E CB -0.728 28.995 29.700 0.039 0.000 0.767 465 E HN 0.554 nan 8.360 nan 0.000 0.461 466 N N -0.546 118.124 118.700 -0.051 0.000 2.197 466 N HA 0.140 4.883 4.740 0.003 0.000 0.228 466 N C 0.951 176.391 175.510 -0.117 0.000 1.212 466 N CA 0.329 53.345 53.050 -0.055 0.000 0.883 466 N CB 0.958 39.418 38.487 -0.045 0.000 1.107 466 N HN 0.450 nan 8.380 nan 0.000 0.519 467 G N 0.980 109.616 108.800 -0.274 0.000 2.166 467 G HA2 -0.379 3.583 3.960 0.003 0.000 0.260 467 G HA3 -0.379 3.583 3.960 0.003 0.000 0.260 467 G C 0.137 174.776 174.900 -0.435 0.000 0.986 467 G CA 0.428 45.249 45.100 -0.465 0.000 0.683 467 G HN 0.650 nan 8.290 nan 0.000 0.527 468 R N -0.146 120.153 120.500 -0.335 0.000 2.590 468 R HA 0.478 4.820 4.340 0.003 0.000 0.274 468 R C 0.155 176.320 176.300 -0.225 0.000 1.061 468 R CA 0.007 55.984 56.100 -0.205 0.000 1.081 468 R CB 0.746 30.963 30.300 -0.138 0.000 0.984 468 R HN 0.242 nan 8.270 nan 0.000 0.448 469 V N 6.734 126.580 119.914 -0.114 0.000 2.257 469 V HA 0.408 4.530 4.120 0.003 0.000 0.269 469 V C 0.098 176.127 176.094 -0.109 0.000 1.040 469 V CA -0.476 61.779 62.300 -0.075 0.000 0.813 469 V CB 0.507 32.333 31.823 0.006 0.000 1.065 469 V HN 0.702 nan 8.190 nan 0.000 0.457 470 R N 2.584 123.013 120.500 -0.117 0.000 2.720 470 R HA 0.662 5.004 4.340 0.003 0.000 0.272 470 R C -0.808 175.396 176.300 -0.159 0.000 0.991 470 R CA -0.995 55.024 56.100 -0.134 0.000 1.010 470 R CB 2.181 32.424 30.300 -0.095 0.000 1.141 470 R HN 0.338 nan 8.270 nan 0.000 0.494 471 V N 2.353 122.156 119.914 -0.185 0.000 2.450 471 V HA -0.066 4.056 4.120 0.003 0.000 0.281 471 V C 0.212 176.245 176.094 -0.101 0.000 1.019 471 V CA 0.310 62.512 62.300 -0.164 0.000 1.062 471 V CB 0.431 32.174 31.823 -0.134 0.000 0.979 471 V HN 0.588 nan 8.190 nan 0.000 0.477 472 D N 4.416 124.756 120.400 -0.100 0.000 2.336 472 D HA 0.058 4.700 4.640 0.003 0.000 0.249 472 D C 1.474 177.727 176.300 -0.079 0.000 1.213 472 D CA 0.152 54.101 54.000 -0.084 0.000 0.870 472 D CB 1.591 42.335 40.800 -0.093 0.000 1.076 472 D HN 0.724 nan 8.370 nan 0.000 0.483 473 T N 0.284 114.803 114.554 -0.059 0.000 3.007 473 T HA -0.006 4.346 4.350 0.003 0.000 0.270 473 T C 1.593 176.262 174.700 -0.052 0.000 1.107 473 T CA 0.591 62.664 62.100 -0.046 0.000 1.118 473 T CB 0.047 68.895 68.868 -0.033 0.000 0.889 473 T HN 0.339 nan 8.240 nan 0.000 0.506 474 G N 0.102 108.863 108.800 -0.065 0.000 3.189 474 G HA2 0.333 4.295 3.960 0.003 0.000 0.225 474 G HA3 0.333 4.295 3.960 0.003 0.000 0.225 474 G C 0.185 175.026 174.900 -0.098 0.000 1.159 474 G CA -0.276 44.781 45.100 -0.073 0.000 0.763 474 G HN 0.522 nan 8.290 nan 0.000 0.549 475 S N 0.400 116.029 115.700 -0.118 0.000 2.659 475 S HA 0.544 5.016 4.470 0.003 0.000 0.312 475 S C -1.263 173.220 174.600 -0.194 0.000 1.114 475 S CA -0.842 57.254 58.200 -0.173 0.000 1.063 475 S CB 1.119 64.191 63.200 -0.213 0.000 0.996 475 S HN 0.209 nan 8.310 nan 0.000 0.478 476 N N 3.285 121.878 118.700 -0.178 0.000 2.258 476 N HA 0.298 5.040 4.740 0.003 0.000 0.299 476 N C 0.277 175.729 175.510 -0.097 0.000 1.047 476 N CA -0.711 52.268 53.050 -0.118 0.000 0.814 476 N CB 1.018 39.490 38.487 -0.026 0.000 1.413 476 N HN 0.754 nan 8.380 nan 0.000 0.478 477 W N 1.290 122.621 121.300 0.052 0.000 2.364 477 W HA -0.178 4.484 4.660 0.003 0.000 0.281 477 W C 2.373 178.899 176.519 0.011 0.000 1.219 477 W CA 1.186 58.574 57.345 0.072 0.000 1.220 477 W CB 0.056 29.618 29.460 0.170 0.000 1.127 477 W HN 0.679 nan 8.180 nan 0.000 0.556 478 S N 0.554 116.367 115.700 0.189 0.000 2.419 478 S HA -0.251 4.221 4.470 0.003 0.000 0.233 478 S C 1.511 176.142 174.600 0.052 0.000 1.016 478 S CA 1.525 59.773 58.200 0.080 0.000 0.974 478 S CB -0.691 62.532 63.200 0.039 0.000 0.786 478 S HN 0.619 nan 8.310 nan 0.000 0.492 479 E N 0.254 120.478 120.200 0.039 0.000 2.474 479 E HA 0.205 4.557 4.350 0.003 0.000 0.194 479 E C 1.580 178.189 176.600 0.016 0.000 1.041 479 E CA 0.382 56.788 56.400 0.009 0.000 0.874 479 E CB 0.194 29.882 29.700 -0.021 0.000 0.914 479 E HN 0.440 nan 8.360 nan 0.000 0.498 480 V N 0.394 120.342 119.914 0.056 0.000 3.307 480 V HA 0.082 4.204 4.120 0.003 0.000 0.244 480 V C 1.890 178.050 176.094 0.109 0.000 1.196 480 V CA 0.155 62.498 62.300 0.071 0.000 1.132 480 V CB 0.056 31.910 31.823 0.052 0.000 0.875 480 V HN 0.239 nan 8.190 nan 0.000 0.468 481 L N 1.660 122.976 121.223 0.155 0.000 1.990 481 L HA -0.070 4.272 4.340 0.003 0.000 0.213 481 L C -0.086 176.785 176.870 0.003 0.000 1.072 481 L CA 2.288 57.181 54.840 0.088 0.000 0.755 481 L CB -1.790 40.322 42.059 0.089 0.000 0.889 481 L HN 0.360 nan 8.230 nan 0.000 0.432 482 P HA -0.157 nan 4.420 nan 0.000 0.225 482 P C 1.119 178.414 177.300 -0.008 0.000 1.148 482 P CA 1.148 64.245 63.100 -0.006 0.000 0.779 482 P CB 0.033 31.733 31.700 -0.001 0.000 0.780 483 Q N -0.503 119.298 119.800 0.001 0.000 2.204 483 Q HA 0.081 4.423 4.340 0.003 0.000 0.198 483 Q C 2.451 178.448 176.000 -0.006 0.000 0.946 483 Q CA 0.687 56.492 55.803 0.004 0.000 0.859 483 Q CB -0.598 28.151 28.738 0.018 0.000 0.946 483 Q HN 0.367 nan 8.270 nan 0.000 0.474 484 I N 1.268 121.824 120.570 -0.022 0.000 2.163 484 I HA -0.314 3.858 4.170 0.003 0.000 0.243 484 I C 2.179 178.243 176.117 -0.088 0.000 1.085 484 I CA 1.361 62.621 61.300 -0.065 0.000 1.347 484 I CB -0.283 37.617 38.000 -0.166 0.000 1.044 484 I HN 0.238 nan 8.210 nan 0.000 0.408 485 Q N 0.226 119.968 119.800 -0.096 0.000 2.364 485 Q HA -0.147 4.195 4.340 0.003 0.000 0.207 485 Q C 1.429 177.410 176.000 -0.032 0.000 0.970 485 Q CA 0.812 56.572 55.803 -0.073 0.000 0.888 485 Q CB 0.050 28.753 28.738 -0.059 0.000 0.951 485 Q HN 0.485 nan 8.270 nan 0.000 0.469 486 E N -0.412 119.774 120.200 -0.023 0.000 2.476 486 E HA -0.002 4.350 4.350 0.003 0.000 0.199 486 E C 1.401 177.997 176.600 -0.006 0.000 1.021 486 E CA 0.832 57.226 56.400 -0.010 0.000 0.907 486 E CB 0.874 30.570 29.700 -0.006 0.000 0.974 486 E HN 0.392 nan 8.360 nan 0.000 0.489 487 T N -2.157 112.393 114.554 -0.007 0.000 3.043 487 T HA 0.085 4.437 4.350 0.003 0.000 0.272 487 T C 0.841 175.542 174.700 0.002 0.000 0.990 487 T CA -0.061 62.040 62.100 0.002 0.000 0.897 487 T CB 0.215 69.090 68.868 0.012 0.000 1.111 487 T HN 0.019 nan 8.240 nan 0.000 0.529 488 T N 0.155 114.706 114.554 -0.005 0.000 2.912 488 T HA 0.819 5.171 4.350 0.003 0.000 0.288 488 T C -0.277 174.424 174.700 0.002 0.000 1.030 488 T CA -0.723 61.377 62.100 -0.000 0.000 1.020 488 T CB 1.785 70.651 68.868 -0.004 0.000 1.056 488 T HN 0.379 nan 8.240 nan 0.000 0.480 489 A N 2.155 124.979 122.820 0.006 0.000 2.301 489 A HA 0.658 4.980 4.320 0.003 0.000 0.298 489 A C 0.320 177.924 177.584 0.034 0.000 1.185 489 A CA -0.866 51.176 52.037 0.009 0.000 0.830 489 A CB 0.344 19.340 19.000 -0.007 0.000 1.112 489 A HN 0.937 nan 8.150 nan 0.000 0.508 490 R N 2.800 123.330 120.500 0.049 0.000 2.294 490 R HA 0.617 4.959 4.340 0.003 0.000 0.319 490 R C -1.335 175.019 176.300 0.090 0.000 0.984 490 R CA -0.321 55.825 56.100 0.078 0.000 0.861 490 R CB 0.482 30.830 30.300 0.080 0.000 1.104 490 R HN 0.698 nan 8.270 nan 0.000 0.451 491 I N 6.552 127.208 120.570 0.143 0.000 2.436 491 I HA 0.348 4.520 4.170 0.003 0.000 0.289 491 I C -0.298 175.958 176.117 0.233 0.000 1.010 491 I CA -0.819 60.589 61.300 0.179 0.000 1.098 491 I CB 1.939 40.110 38.000 0.285 0.000 1.266 491 I HN 0.518 nan 8.210 nan 0.000 0.434 492 I N 5.974 126.555 120.570 0.019 0.000 2.441 492 I HA 0.420 4.592 4.170 0.003 0.000 0.295 492 I C -1.123 174.898 176.117 -0.160 0.000 0.994 492 I CA -0.680 60.589 61.300 -0.051 0.000 1.144 492 I CB 1.998 39.841 38.000 -0.263 0.000 1.314 492 I HN 0.406 nan 8.210 nan 0.000 0.445 493 F N 6.907 126.600 119.950 -0.429 0.000 2.671 493 F HA 0.328 4.857 4.527 0.003 0.000 0.332 493 F C -0.070 175.489 175.800 -0.401 0.000 1.189 493 F CA -1.053 56.559 58.000 -0.648 0.000 0.988 493 F CB 1.082 39.234 39.000 -1.414 0.000 1.258 493 F HN 0.507 nan 8.300 nan 0.000 0.471 494 N N 3.077 121.305 118.700 -0.785 0.000 2.378 494 N HA 0.168 4.910 4.740 0.003 0.000 0.243 494 N C 1.065 176.104 175.510 -0.785 0.000 1.137 494 N CA 0.308 52.991 53.050 -0.611 0.000 0.862 494 N CB 0.277 38.563 38.487 -0.336 0.000 1.116 494 N HN 0.746 nan 8.380 nan 0.000 0.499 495 G N 0.366 108.112 108.800 -1.757 0.000 2.551 495 G HA2 -0.172 3.790 3.960 0.003 0.000 0.216 495 G HA3 -0.172 3.790 3.960 0.003 0.000 0.216 495 G C 1.358 176.056 174.900 -0.336 0.000 1.137 495 G CA 0.048 44.405 45.100 -1.239 0.000 0.798 495 G HN 0.437 nan 8.290 nan 0.000 0.536 496 K N 0.711 120.940 120.400 -0.285 0.000 2.167 496 K HA -0.046 4.276 4.320 0.003 0.000 0.203 496 K C 0.334 176.962 176.600 0.046 0.000 1.052 496 K CA 1.569 57.921 56.287 0.109 0.000 0.956 496 K CB 0.284 32.867 32.500 0.139 0.000 0.735 496 K HN 0.375 nan 8.250 nan 0.000 0.451 497 D N -1.212 119.155 120.400 -0.054 0.000 3.422 497 D HA -0.020 4.622 4.640 0.003 0.000 0.277 497 D C -0.020 176.215 176.300 -0.109 0.000 1.625 497 D CA -0.313 53.659 54.000 -0.048 0.000 0.811 497 D CB -0.688 40.105 40.800 -0.011 0.000 1.454 497 D HN 0.033 nan 8.370 nan 0.000 0.573 498 L N -0.367 120.755 121.223 -0.168 0.000 4.625 498 L HA -0.233 4.109 4.340 0.003 0.000 0.428 498 L C -0.667 176.116 176.870 -0.145 0.000 1.129 498 L CA 0.619 55.340 54.840 -0.198 0.000 0.978 498 L CB -1.957 39.927 42.059 -0.292 0.000 2.043 498 L HN 0.344 nan 8.230 nan 0.000 0.847 499 N N 0.252 118.873 118.700 -0.131 0.000 2.438 499 N HA 0.505 5.247 4.740 0.003 0.000 0.282 499 N C 0.050 175.486 175.510 -0.124 0.000 1.037 499 N CA -0.454 52.538 53.050 -0.096 0.000 0.942 499 N CB 1.135 39.595 38.487 -0.046 0.000 1.136 499 N HN 0.169 nan 8.380 nan 0.000 0.481 500 L N 1.942 123.099 121.223 -0.110 0.000 2.500 500 L HA 0.130 4.472 4.340 0.003 0.000 0.272 500 L C -0.126 176.711 176.870 -0.056 0.000 1.149 500 L CA -0.130 54.643 54.840 -0.112 0.000 0.897 500 L CB 0.084 42.086 42.059 -0.094 0.000 1.178 500 L HN 0.066 nan 8.230 nan 0.000 0.473 501 V N 4.060 123.965 119.914 -0.014 0.000 2.378 501 V HA 0.213 4.335 4.120 0.003 0.000 0.288 501 V C 0.170 176.387 176.094 0.206 0.000 1.016 501 V CA -0.621 61.741 62.300 0.103 0.000 0.840 501 V CB 1.692 33.631 31.823 0.194 0.000 0.994 501 V HN 0.730 nan 8.190 nan 0.000 0.431 502 E N 5.028 125.298 120.200 0.116 0.000 2.227 502 E HA 0.644 4.996 4.350 0.003 0.000 0.282 502 E C -0.678 175.984 176.600 0.103 0.000 1.015 502 E CA -0.750 55.728 56.400 0.130 0.000 0.823 502 E CB 1.109 30.860 29.700 0.085 0.000 1.081 502 E HN 0.498 nan 8.360 nan 0.000 0.396 503 R N 2.258 122.841 120.500 0.139 0.000 2.771 503 R HA 0.506 4.848 4.340 0.003 0.000 0.274 503 R C -1.102 175.253 176.300 0.092 0.000 0.987 503 R CA -0.681 55.404 56.100 -0.026 0.000 0.908 503 R CB 1.760 31.762 30.300 -0.497 0.000 1.213 503 R HN 0.528 nan 8.270 nan 0.000 0.468 504 R N 1.987 122.563 120.500 0.126 0.000 2.561 504 R HA 0.575 4.917 4.340 0.003 0.000 0.297 504 R C -0.764 175.570 176.300 0.057 0.000 0.969 504 R CA -0.879 55.291 56.100 0.115 0.000 0.879 504 R CB 1.729 32.113 30.300 0.141 0.000 1.178 504 R HN 0.351 nan 8.270 nan 0.000 0.445 505 I N 1.575 122.161 120.570 0.026 0.000 2.530 505 I HA 0.322 4.494 4.170 0.003 0.000 0.297 505 I C 0.155 176.281 176.117 0.015 0.000 1.011 505 I CA -0.529 60.775 61.300 0.006 0.000 1.107 505 I CB 2.041 40.025 38.000 -0.027 0.000 1.285 505 I HN 0.641 nan 8.210 nan 0.000 0.436 506 A N 4.749 127.585 122.820 0.028 0.000 2.476 506 A HA 0.659 4.981 4.320 0.003 0.000 0.275 506 A C 0.161 177.753 177.584 0.014 0.000 1.133 506 A CA 0.047 52.102 52.037 0.030 0.000 0.797 506 A CB -0.622 18.408 19.000 0.050 0.000 1.081 506 A HN 0.826 nan 8.150 nan 0.000 0.510 507 A N 3.093 125.916 122.820 0.005 0.000 2.355 507 A HA 0.651 4.973 4.320 0.003 0.000 0.324 507 A C -0.043 177.539 177.584 -0.004 0.000 1.117 507 A CA -0.547 51.486 52.037 -0.006 0.000 0.785 507 A CB 0.984 19.973 19.000 -0.018 0.000 1.254 507 A HN 0.911 nan 8.150 nan 0.000 0.453 508 V N 2.345 122.254 119.914 -0.008 0.000 2.740 508 V HA 0.069 4.191 4.120 0.003 0.000 0.303 508 V C 0.342 176.431 176.094 -0.010 0.000 1.054 508 V CA -0.021 62.276 62.300 -0.006 0.000 1.106 508 V CB 0.921 32.739 31.823 -0.008 0.000 0.957 508 V HN 0.858 nan 8.190 nan 0.000 0.486 509 N N 5.859 124.556 118.700 -0.005 0.000 2.564 509 N HA 0.355 5.097 4.740 0.003 0.000 0.248 509 N C -1.955 173.551 175.510 -0.007 0.000 0.986 509 N CA -2.164 50.882 53.050 -0.008 0.000 0.921 509 N CB 2.086 40.571 38.487 -0.004 0.000 1.136 509 N HN 0.182 nan 8.380 nan 0.000 0.509 510 P HA -0.155 nan 4.420 nan 0.000 0.216 510 P C 1.141 178.437 177.300 -0.006 0.000 1.150 510 P CA 1.410 64.504 63.100 -0.009 0.000 0.843 510 P CB 0.242 31.934 31.700 -0.013 0.000 0.787 511 S N -2.760 112.937 115.700 -0.006 0.000 2.522 511 S HA -0.043 4.429 4.470 0.003 0.000 0.227 511 S C 0.854 175.453 174.600 -0.002 0.000 0.986 511 S CA 0.312 58.510 58.200 -0.004 0.000 0.929 511 S CB -0.632 62.565 63.200 -0.005 0.000 0.769 511 S HN 0.017 nan 8.310 nan 0.000 0.529 512 D N 2.037 122.436 120.400 -0.001 0.000 2.441 512 D HA 0.388 5.030 4.640 0.003 0.000 0.231 512 D C -2.065 174.237 176.300 0.003 0.000 1.073 512 D CA -2.394 51.607 54.000 0.001 0.000 0.850 512 D CB 1.963 42.764 40.800 0.002 0.000 1.062 512 D HN -0.062 nan 8.370 nan 0.000 0.524 513 P HA -0.166 nan 4.420 nan 0.000 0.214 513 P C 1.928 179.234 177.300 0.009 0.000 1.169 513 P CA 0.647 63.750 63.100 0.005 0.000 0.908 513 P CB 0.364 32.067 31.700 0.005 0.000 0.791 514 L N -0.683 120.547 121.223 0.011 0.000 2.089 514 L HA -0.243 4.100 4.340 0.003 0.000 0.213 514 L C 2.140 179.022 176.870 0.019 0.000 1.079 514 L CA 1.802 56.652 54.840 0.017 0.000 0.758 514 L CB -0.459 41.611 42.059 0.018 0.000 0.891 514 L HN 0.034 nan 8.230 nan 0.000 0.433 515 E N -1.038 119.171 120.200 0.015 0.000 2.170 515 E HA -0.114 4.238 4.350 0.003 0.000 0.191 515 E C 1.986 178.593 176.600 0.012 0.000 0.981 515 E CA 1.438 57.847 56.400 0.015 0.000 0.830 515 E CB -0.396 29.310 29.700 0.010 0.000 0.775 515 E HN 0.552 nan 8.360 nan 0.000 0.470 516 T N -1.676 112.883 114.554 0.008 0.000 3.163 516 T HA 0.006 4.358 4.350 0.003 0.000 0.260 516 T C 1.627 176.333 174.700 0.010 0.000 1.156 516 T CA 1.122 63.225 62.100 0.006 0.000 1.072 516 T CB -0.154 68.716 68.868 0.003 0.000 0.937 516 T HN -0.108 nan 8.240 nan 0.000 0.528 517 T N 0.754 115.317 114.554 0.015 0.000 3.107 517 T HA 0.232 4.584 4.350 0.003 0.000 0.249 517 T C 0.610 175.325 174.700 0.026 0.000 1.096 517 T CA -0.187 61.925 62.100 0.020 0.000 1.012 517 T CB -0.163 68.719 68.868 0.022 0.000 0.977 517 T HN 0.491 nan 8.240 nan 0.000 0.527 518 K N 2.086 122.501 120.400 0.025 0.000 2.138 518 K HA 0.308 4.630 4.320 0.003 0.000 0.251 518 K C -2.597 174.018 176.600 0.025 0.000 1.015 518 K CA -1.715 54.590 56.287 0.030 0.000 0.917 518 K CB 0.214 32.730 32.500 0.027 0.000 1.021 518 K HN 0.044 nan 8.250 nan 0.000 0.485 519 P HA -0.013 nan 4.420 nan 0.000 0.269 519 P C -1.037 176.267 177.300 0.006 0.000 1.209 519 P CA 0.008 63.121 63.100 0.021 0.000 0.776 519 P CB 0.405 32.124 31.700 0.031 0.000 0.876 520 D N 1.915 122.312 120.400 -0.005 0.000 2.389 520 D HA 0.192 4.834 4.640 0.003 0.000 0.247 520 D C -0.040 176.245 176.300 -0.026 0.000 1.128 520 D CA 0.564 54.554 54.000 -0.017 0.000 0.884 520 D CB 0.361 41.148 40.800 -0.021 0.000 1.194 520 D HN 0.172 nan 8.370 nan 0.000 0.441 521 M N 2.066 121.647 119.600 -0.033 0.000 2.190 521 M HA 0.217 4.699 4.480 0.003 0.000 0.312 521 M C -0.603 175.663 176.300 -0.057 0.000 0.990 521 M CA -0.506 54.768 55.300 -0.044 0.000 0.927 521 M CB 1.621 34.199 32.600 -0.037 0.000 1.571 521 M HN 0.296 nan 8.290 nan 0.000 0.427 522 T N 1.567 116.081 114.554 -0.066 0.000 2.944 522 T HA 0.434 4.786 4.350 0.003 0.000 0.284 522 T C 1.040 175.688 174.700 -0.086 0.000 1.010 522 T CA -0.968 61.086 62.100 -0.076 0.000 1.025 522 T CB 0.966 69.791 68.868 -0.073 0.000 1.079 522 T HN 0.803 nan 8.240 nan 0.000 0.516 523 L N 0.609 121.772 121.223 -0.099 0.000 2.046 523 L HA -0.068 4.274 4.340 0.003 0.000 0.208 523 L C 2.952 179.754 176.870 -0.114 0.000 1.077 523 L CA 1.691 56.471 54.840 -0.101 0.000 0.747 523 L CB -0.417 41.568 42.059 -0.124 0.000 0.896 523 L HN 0.900 nan 8.230 nan 0.000 0.432 524 K N -0.042 120.292 120.400 -0.109 0.000 2.032 524 K HA -0.301 4.021 4.320 0.003 0.000 0.209 524 K C 1.970 178.504 176.600 -0.109 0.000 1.048 524 K CA 2.064 58.285 56.287 -0.109 0.000 0.927 524 K CB -0.055 32.403 32.500 -0.069 0.000 0.712 524 K HN 0.154 nan 8.250 nan 0.000 0.441 525 E N 0.541 120.684 120.200 -0.094 0.000 2.058 525 E HA -0.152 4.200 4.350 0.003 0.000 0.194 525 E C 1.727 178.258 176.600 -0.116 0.000 0.997 525 E CA 1.738 58.078 56.400 -0.099 0.000 0.801 525 E CB -0.391 29.251 29.700 -0.097 0.000 0.746 525 E HN 0.408 nan 8.360 nan 0.000 0.450 526 A N 0.613 123.368 122.820 -0.109 0.000 1.892 526 A HA -0.219 4.103 4.320 0.003 0.000 0.218 526 A C 2.366 179.900 177.584 -0.082 0.000 1.188 526 A CA 1.863 53.840 52.037 -0.099 0.000 0.631 526 A CB -0.968 17.994 19.000 -0.063 0.000 0.822 526 A HN 0.359 nan 8.150 nan 0.000 0.447 527 L N -0.965 120.183 121.223 -0.125 0.000 2.046 527 L HA -0.232 4.110 4.340 0.003 0.000 0.208 527 L C 2.648 179.537 176.870 0.031 0.000 1.077 527 L CA 1.847 56.574 54.840 -0.189 0.000 0.747 527 L CB -0.532 41.087 42.059 -0.734 0.000 0.896 527 L HN 0.384 nan 8.230 nan 0.000 0.432 528 K N 0.528 120.929 120.400 0.001 0.000 1.991 528 K HA -0.189 4.133 4.320 0.003 0.000 0.212 528 K C 2.079 178.690 176.600 0.017 0.000 1.049 528 K CA 2.040 58.368 56.287 0.069 0.000 0.932 528 K CB -0.342 32.159 32.500 0.003 0.000 0.717 528 K HN 0.413 nan 8.250 nan 0.000 0.441 529 I N -2.352 118.159 120.570 -0.100 0.000 2.546 529 I HA -0.049 4.123 4.170 0.003 0.000 0.255 529 I C 2.148 178.163 176.117 -0.170 0.000 1.163 529 I CA 1.228 62.412 61.300 -0.193 0.000 1.457 529 I CB -0.218 37.502 38.000 -0.466 0.000 1.092 529 I HN -0.048 nan 8.210 nan 0.000 0.434 530 A N 1.073 123.788 122.820 -0.176 0.000 1.887 530 A HA 0.204 4.526 4.320 0.003 0.000 0.210 530 A C 1.584 178.900 177.584 -0.446 0.000 1.221 530 A CA 0.740 52.563 52.037 -0.357 0.000 0.635 530 A CB -0.696 18.016 19.000 -0.479 0.000 0.881 530 A HN 0.457 nan 8.150 nan 0.000 0.456 531 F N -0.559 119.410 119.950 0.032 0.000 2.678 531 F HA 0.402 4.931 4.527 0.003 0.000 0.305 531 F C 1.602 177.520 175.800 0.196 0.000 1.090 531 F CA 0.330 58.380 58.000 0.083 0.000 1.272 531 F CB 0.471 39.440 39.000 -0.051 0.000 1.060 531 F HN 0.344 nan 8.300 nan 0.000 0.576 532 G N 0.621 109.594 108.800 0.288 0.000 2.176 532 G HA2 -0.323 3.639 3.960 0.003 0.000 0.252 532 G HA3 -0.323 3.639 3.960 0.003 0.000 0.252 532 G C 0.304 175.353 174.900 0.249 0.000 1.024 532 G CA -0.366 44.867 45.100 0.221 0.000 0.755 532 G HN 0.253 nan 8.290 nan 0.000 0.507 533 F N 1.038 121.075 119.950 0.146 0.000 2.527 533 F HA 0.419 4.948 4.527 0.002 0.000 0.316 533 F C 1.198 177.038 175.800 0.067 0.000 1.258 533 F CA 1.026 59.102 58.000 0.127 0.000 1.314 533 F CB 0.527 39.548 39.000 0.036 0.000 1.200 533 F HN 0.517 nan 8.300 nan 0.000 0.577 534 N N -0.553 118.302 118.700 0.258 0.000 2.935 534 N HA 0.132 4.874 4.740 0.003 0.000 0.248 534 N C -2.230 173.364 175.510 0.139 0.000 1.276 534 N CA -1.046 52.092 53.050 0.146 0.000 0.906 534 N CB 1.305 39.839 38.487 0.077 0.000 1.564 534 N HN 0.620 nan 8.380 nan 0.000 0.500 535 E N 0.208 120.467 120.200 0.100 0.000 2.256 535 E HA 0.402 4.754 4.350 0.003 0.000 0.243 535 E C -2.158 174.480 176.600 0.064 0.000 0.925 535 E CA -1.638 54.815 56.400 0.089 0.000 0.748 535 E CB 1.486 31.233 29.700 0.079 0.000 1.206 535 E HN 0.289 nan 8.360 nan 0.000 0.428 536 P HA -0.117 nan 4.420 nan 0.000 0.215 536 P C 0.311 177.636 177.300 0.041 0.000 1.157 536 P CA 0.950 64.077 63.100 0.044 0.000 0.863 536 P CB 0.239 31.963 31.700 0.039 0.000 0.787 537 N N -1.925 116.801 118.700 0.045 0.000 2.642 537 N HA 0.318 5.060 4.740 0.003 0.000 0.308 537 N C 0.640 176.176 175.510 0.044 0.000 1.914 537 N CA 0.356 53.430 53.050 0.040 0.000 0.893 537 N CB -0.171 38.337 38.487 0.035 0.000 1.322 537 N HN 0.099 nan 8.380 nan 0.000 0.490 538 G N 0.488 109.316 108.800 0.047 0.000 2.284 538 G HA2 -0.301 3.661 3.960 0.003 0.000 0.247 538 G HA3 -0.301 3.661 3.960 0.003 0.000 0.247 538 G C -0.076 174.862 174.900 0.064 0.000 1.012 538 G CA -0.110 45.019 45.100 0.049 0.000 0.618 538 G HN 0.471 nan 8.290 nan 0.000 0.521 539 N N 0.988 119.732 118.700 0.073 0.000 2.420 539 N HA 0.484 5.226 4.740 0.003 0.000 0.249 539 N C 0.189 175.776 175.510 0.128 0.000 1.033 539 N CA -0.315 52.794 53.050 0.097 0.000 0.944 539 N CB 1.268 39.809 38.487 0.091 0.000 1.113 539 N HN 0.443 nan 8.380 nan 0.000 0.502 540 L N 2.799 124.114 121.223 0.153 0.000 2.462 540 L HA 0.063 4.405 4.340 0.003 0.000 0.272 540 L C 0.235 177.287 176.870 0.303 0.000 1.166 540 L CA 0.274 55.240 54.840 0.209 0.000 0.880 540 L CB 0.073 42.240 42.059 0.180 0.000 1.142 540 L HN 0.656 nan 8.230 nan 0.000 0.473 541 Q N 4.201 124.214 119.800 0.355 0.000 2.575 541 Q HA 0.231 4.573 4.340 0.003 0.000 0.290 541 Q C -1.847 174.271 176.000 0.196 0.000 0.963 541 Q CA -0.972 55.040 55.803 0.349 0.000 0.783 541 Q CB 1.595 30.458 28.738 0.208 0.000 1.467 541 Q HN 0.519 nan 8.270 nan 0.000 0.402 542 Y N 1.876 122.089 120.300 -0.146 0.000 2.721 542 Y HA 0.266 4.818 4.550 0.003 0.000 0.328 542 Y C -0.814 175.006 175.900 -0.133 0.000 1.003 542 Y CA -0.109 57.675 58.100 -0.527 0.000 1.275 542 Y CB 0.575 38.410 38.460 -1.040 0.000 1.097 542 Y HN 0.860 nan 8.280 nan 0.000 0.514 543 Q N 4.426 123.982 119.800 -0.407 0.000 2.457 543 Q HA -0.239 4.103 4.340 0.003 0.000 0.333 543 Q C 1.114 177.053 176.000 -0.102 0.000 1.448 543 Q CA 1.029 56.651 55.803 -0.302 0.000 0.891 543 Q CB -1.442 27.009 28.738 -0.478 0.000 1.142 543 Q HN 1.281 nan 8.270 nan 0.000 0.375 544 G N -0.354 108.429 108.800 -0.028 0.000 2.304 544 G HA2 -0.394 3.568 3.960 0.003 0.000 0.252 544 G HA3 -0.394 3.568 3.960 0.003 0.000 0.252 544 G C 0.216 175.162 174.900 0.077 0.000 1.014 544 G CA 0.585 45.698 45.100 0.023 0.000 0.619 544 G HN 0.327 nan 8.290 nan 0.000 0.525 545 K N 1.862 122.341 120.400 0.131 0.000 2.316 545 K HA 0.504 4.826 4.320 0.003 0.000 0.289 545 K C -0.005 176.791 176.600 0.327 0.000 1.070 545 K CA -0.289 56.132 56.287 0.223 0.000 0.928 545 K CB 0.418 33.134 32.500 0.360 0.000 1.039 545 K HN 0.339 nan 8.250 nan 0.000 0.480 546 D N 2.871 123.411 120.400 0.234 0.000 2.362 546 D HA 0.035 4.677 4.640 0.003 0.000 0.242 546 D C 1.277 177.835 176.300 0.430 0.000 1.132 546 D CA 0.042 54.207 54.000 0.274 0.000 0.907 546 D CB 0.663 41.556 40.800 0.155 0.000 1.195 546 D HN 0.544 nan 8.370 nan 0.000 0.429 547 I N 0.703 121.575 120.570 0.504 0.000 2.248 547 I HA -0.258 3.914 4.170 0.003 0.000 0.248 547 I C 2.241 178.721 176.117 0.605 0.000 1.107 547 I CA 1.295 62.997 61.300 0.670 0.000 1.373 547 I CB -1.326 37.015 38.000 0.568 0.000 1.055 547 I HN 0.496 nan 8.210 nan 0.000 0.418 548 T N -1.269 113.458 114.554 0.289 0.000 3.052 548 T HA -0.112 4.240 4.350 0.003 0.000 0.270 548 T C 1.392 176.062 174.700 -0.049 0.000 1.147 548 T CA 1.054 63.112 62.100 -0.070 0.000 1.089 548 T CB -0.434 68.337 68.868 -0.162 0.000 0.875 548 T HN 0.419 nan 8.240 nan 0.000 0.541 549 E N 0.256 120.444 120.200 -0.019 0.000 2.489 549 E HA 0.247 4.599 4.350 0.003 0.000 0.193 549 E C -0.565 175.749 176.600 -0.477 0.000 1.057 549 E CA 0.039 56.261 56.400 -0.298 0.000 0.866 549 E CB 0.012 29.432 29.700 -0.467 0.000 0.916 549 E HN 0.615 nan 8.360 nan 0.000 0.500 550 F N 0.663 120.728 119.950 0.192 0.000 2.551 550 F HA 0.317 4.846 4.527 0.003 0.000 0.316 550 F C 0.543 176.427 175.800 0.140 0.000 1.089 550 F CA -1.212 56.873 58.000 0.142 0.000 0.915 550 F CB 1.416 40.479 39.000 0.105 0.000 1.186 550 F HN -0.336 nan 8.300 nan 0.000 0.456 551 D N 1.200 121.735 120.400 0.226 0.000 2.294 551 D HA 0.350 4.992 4.640 0.003 0.000 0.250 551 D C -0.966 175.261 176.300 -0.122 0.000 1.058 551 D CA 0.083 54.179 54.000 0.159 0.000 0.950 551 D CB 1.189 42.067 40.800 0.130 0.000 1.158 551 D HN 0.176 nan 8.370 nan 0.000 0.453 552 F N 0.881 120.801 119.950 -0.050 0.000 2.444 552 F HA 0.352 4.881 4.527 0.003 0.000 0.342 552 F C 0.192 175.669 175.800 -0.537 0.000 1.121 552 F CA -0.744 57.103 58.000 -0.256 0.000 0.997 552 F CB 1.202 40.031 39.000 -0.286 0.000 1.130 552 F HN 0.014 nan 8.300 nan 0.000 0.454 553 N N 2.876 121.349 118.700 -0.377 0.000 2.295 553 N HA 0.612 5.354 4.740 0.003 0.000 0.293 553 N C -1.640 173.733 175.510 -0.227 0.000 1.040 553 N CA -0.569 52.242 53.050 -0.399 0.000 0.840 553 N CB 1.793 40.196 38.487 -0.141 0.000 1.468 553 N HN 0.157 nan 8.380 nan 0.000 0.478 554 F N -0.087 119.908 119.950 0.075 0.000 2.561 554 F HA 0.393 4.922 4.527 0.003 0.000 0.321 554 F C 0.562 176.395 175.800 0.054 0.000 1.065 554 F CA -1.571 56.467 58.000 0.062 0.000 0.934 554 F CB 0.775 39.802 39.000 0.046 0.000 1.215 554 F HN 0.426 nan 8.300 nan 0.000 0.471 555 D N -0.317 120.236 120.400 0.254 0.000 2.384 555 D HA 0.080 4.722 4.640 0.003 0.000 0.244 555 D C 1.050 177.432 176.300 0.136 0.000 1.251 555 D CA -0.291 53.799 54.000 0.149 0.000 0.961 555 D CB 0.448 41.315 40.800 0.111 0.000 1.116 555 D HN 0.656 nan 8.370 nan 0.000 0.484 556 Q N -0.539 119.313 119.800 0.086 0.000 1.956 556 Q HA -0.331 4.011 4.340 0.003 0.000 0.208 556 Q C 2.059 178.096 176.000 0.063 0.000 0.998 556 Q CA 2.007 57.852 55.803 0.070 0.000 0.855 556 Q CB -0.144 28.620 28.738 0.044 0.000 0.928 556 Q HN 0.636 nan 8.270 nan 0.000 0.418 557 Q N -0.676 119.149 119.800 0.041 0.000 2.045 557 Q HA -0.204 4.139 4.340 0.003 0.000 0.206 557 Q C 2.228 178.229 176.000 0.001 0.000 0.991 557 Q CA 1.988 57.802 55.803 0.019 0.000 0.851 557 Q CB -0.467 28.277 28.738 0.010 0.000 0.911 557 Q HN 0.469 nan 8.270 nan 0.000 0.418 558 T N -0.302 114.252 114.554 0.000 0.000 2.759 558 T HA -0.192 4.160 4.350 0.003 0.000 0.269 558 T C 2.037 176.664 174.700 -0.123 0.000 1.042 558 T CA 1.629 63.681 62.100 -0.081 0.000 1.140 558 T CB -0.239 68.576 68.868 -0.087 0.000 0.864 558 T HN 0.283 nan 8.240 nan 0.000 0.455 559 S N 0.028 115.767 115.700 0.065 0.000 2.353 559 S HA -0.192 4.280 4.470 0.003 0.000 0.222 559 S C 2.199 176.845 174.600 0.077 0.000 1.035 559 S CA 2.126 60.449 58.200 0.205 0.000 1.025 559 S CB -0.669 62.701 63.200 0.284 0.000 0.902 559 S HN 0.620 nan 8.310 nan 0.000 0.440 560 Q N 2.116 121.942 119.800 0.043 0.000 2.077 560 Q HA -0.150 4.192 4.340 0.003 0.000 0.206 560 Q C 2.053 178.043 176.000 -0.017 0.000 0.989 560 Q CA 2.259 58.073 55.803 0.017 0.000 0.853 560 Q CB -0.838 27.908 28.738 0.013 0.000 0.907 560 Q HN 0.631 nan 8.270 nan 0.000 0.418 561 N N -0.027 118.644 118.700 -0.047 0.000 2.036 561 N HA -0.172 4.570 4.740 0.003 0.000 0.195 561 N C 1.618 177.068 175.510 -0.101 0.000 1.037 561 N CA 1.864 54.868 53.050 -0.077 0.000 0.855 561 N CB -0.272 38.155 38.487 -0.101 0.000 1.033 561 N HN 0.325 nan 8.380 nan 0.000 0.423 562 I N 1.490 121.967 120.570 -0.155 0.000 2.127 562 I HA -0.266 3.906 4.170 0.003 0.000 0.241 562 I C 2.257 178.335 176.117 -0.066 0.000 1.075 562 I CA 1.270 62.469 61.300 -0.169 0.000 1.334 562 I CB -1.124 36.714 38.000 -0.269 0.000 1.040 562 I HN 0.247 nan 8.210 nan 0.000 0.405 563 K N 0.719 121.110 120.400 -0.014 0.000 2.044 563 K HA -0.229 4.093 4.320 0.003 0.000 0.210 563 K C 1.815 178.408 176.600 -0.013 0.000 1.049 563 K CA 1.895 58.185 56.287 0.005 0.000 0.927 563 K CB -0.298 32.217 32.500 0.024 0.000 0.713 563 K HN 0.335 nan 8.250 nan 0.000 0.443 564 N N 1.029 119.716 118.700 -0.022 0.000 2.149 564 N HA -0.166 4.576 4.740 0.003 0.000 0.188 564 N C 1.746 177.237 175.510 -0.032 0.000 1.019 564 N CA 1.230 54.266 53.050 -0.024 0.000 0.857 564 N CB -0.215 38.256 38.487 -0.026 0.000 0.997 564 N HN 0.321 nan 8.380 nan 0.000 0.426 565 Q N 0.310 120.081 119.800 -0.048 0.000 2.016 565 Q HA -0.019 4.323 4.340 0.003 0.000 0.200 565 Q C 2.226 178.198 176.000 -0.046 0.000 0.978 565 Q CA 0.867 56.637 55.803 -0.055 0.000 0.833 565 Q CB -0.313 28.377 28.738 -0.080 0.000 0.895 565 Q HN 0.358 nan 8.270 nan 0.000 0.427 566 L N 0.508 121.704 121.223 -0.045 0.000 1.989 566 L HA -0.254 4.088 4.340 0.003 0.000 0.211 566 L C 2.621 179.479 176.870 -0.020 0.000 1.071 566 L CA 1.209 56.029 54.840 -0.033 0.000 0.749 566 L CB -0.769 41.276 42.059 -0.025 0.000 0.890 566 L HN 0.233 nan 8.230 nan 0.000 0.431 567 A N -0.048 122.763 122.820 -0.014 0.000 1.859 567 A HA -0.315 4.007 4.320 0.003 0.000 0.217 567 A C 2.215 179.792 177.584 -0.011 0.000 1.198 567 A CA 2.179 54.211 52.037 -0.009 0.000 0.629 567 A CB -0.731 18.266 19.000 -0.006 0.000 0.830 567 A HN 0.488 nan 8.150 nan 0.000 0.446 568 E N -0.692 119.499 120.200 -0.016 0.000 2.401 568 E HA -0.055 4.297 4.350 0.003 0.000 0.199 568 E C 1.444 178.034 176.600 -0.017 0.000 1.023 568 E CA 0.486 56.876 56.400 -0.016 0.000 0.859 568 E CB -0.172 29.516 29.700 -0.020 0.000 0.780 568 E HN 0.632 nan 8.360 nan 0.000 0.523 569 L N 0.319 121.531 121.223 -0.020 0.000 2.592 569 L HA 0.085 4.427 4.340 0.003 0.000 0.227 569 L C 0.401 177.264 176.870 -0.012 0.000 1.127 569 L CA -0.164 54.664 54.840 -0.020 0.000 0.884 569 L CB 0.098 42.140 42.059 -0.028 0.000 1.065 569 L HN 0.116 nan 8.230 nan 0.000 0.457 570 N N 0.605 119.300 118.700 -0.009 0.000 2.708 570 N HA -0.179 4.563 4.740 0.003 0.000 0.249 570 N C -0.115 175.394 175.510 -0.002 0.000 1.097 570 N CA 0.965 54.013 53.050 -0.004 0.000 0.710 570 N CB -0.614 37.871 38.487 -0.002 0.000 1.032 570 N HN 0.399 nan 8.380 nan 0.000 0.551 571 A N -1.126 121.692 122.820 -0.004 0.000 2.355 571 A HA 0.724 5.046 4.320 0.003 0.000 0.324 571 A C 1.218 178.804 177.584 0.004 0.000 1.117 571 A CA 0.291 52.328 52.037 -0.001 0.000 0.785 571 A CB 1.129 20.124 19.000 -0.009 0.000 1.254 571 A HN 0.266 nan 8.150 nan 0.000 0.453 572 T N -1.611 112.952 114.554 0.014 0.000 3.026 572 T HA 0.130 4.482 4.350 0.003 0.000 0.245 572 T C 0.524 175.246 174.700 0.036 0.000 1.004 572 T CA 0.347 62.461 62.100 0.023 0.000 1.069 572 T CB -0.324 68.560 68.868 0.027 0.000 1.005 572 T HN 0.474 nan 8.240 nan 0.000 0.472 573 N N 1.422 120.151 118.700 0.049 0.000 2.408 573 N HA 0.316 5.058 4.740 0.003 0.000 0.257 573 N C 0.647 176.188 175.510 0.051 0.000 1.064 573 N CA -0.597 52.509 53.050 0.092 0.000 0.952 573 N CB 0.806 39.364 38.487 0.119 0.000 1.093 573 N HN 0.353 nan 8.380 nan 0.000 0.490 574 I N 3.776 124.337 120.570 -0.015 0.000 2.439 574 I HA -0.199 3.973 4.170 0.003 0.000 0.251 574 I C 0.645 176.632 176.117 -0.218 0.000 1.139 574 I CA 1.082 62.263 61.300 -0.198 0.000 1.438 574 I CB 0.046 37.802 38.000 -0.408 0.000 1.085 574 I HN 0.593 nan 8.210 nan 0.000 0.427 575 Y N 0.793 121.053 120.300 -0.067 0.000 2.483 575 Y HA -0.183 4.369 4.550 0.004 0.000 0.291 575 Y C 2.394 178.295 175.900 0.000 0.000 1.143 575 Y CA 1.428 59.524 58.100 -0.007 0.000 1.289 575 Y CB -0.585 37.919 38.460 0.074 0.000 0.983 575 Y HN 0.310 nan 8.280 nan 0.000 0.556 576 T N -4.291 110.335 114.554 0.120 0.000 3.186 576 T HA 0.262 4.614 4.350 0.003 0.000 0.257 576 T C 0.548 175.260 174.700 0.020 0.000 1.029 576 T CA 0.283 62.427 62.100 0.073 0.000 0.916 576 T CB 0.186 69.095 68.868 0.067 0.000 1.041 576 T HN 0.085 nan 8.240 nan 0.000 0.562 577 V N 0.683 120.586 119.914 -0.018 0.000 3.590 577 V HA 0.363 4.485 4.120 0.003 0.000 0.389 577 V C 1.032 177.076 176.094 -0.083 0.000 1.545 577 V CA -0.265 62.008 62.300 -0.045 0.000 1.448 577 V CB -0.178 31.616 31.823 -0.048 0.000 1.105 577 V HN 0.485 nan 8.190 nan 0.000 0.537 578 L N 0.755 121.924 121.223 -0.091 0.000 2.191 578 L HA -0.067 4.275 4.340 0.003 0.000 0.212 578 L C 2.175 178.990 176.870 -0.092 0.000 1.103 578 L CA 2.030 56.796 54.840 -0.123 0.000 0.769 578 L CB -0.390 41.605 42.059 -0.107 0.000 0.908 578 L HN 0.597 nan 8.230 nan 0.000 0.438 579 D N -0.877 119.487 120.400 -0.061 0.000 2.349 579 D HA -0.117 4.525 4.640 0.003 0.000 0.224 579 D C 1.511 177.778 176.300 -0.054 0.000 1.029 579 D CA 0.550 54.519 54.000 -0.053 0.000 0.879 579 D CB 0.027 40.807 40.800 -0.033 0.000 0.906 579 D HN 0.205 nan 8.370 nan 0.000 0.528 580 K N 0.105 120.468 120.400 -0.061 0.000 2.360 580 K HA 0.272 4.594 4.320 0.003 0.000 0.196 580 K C 0.757 177.314 176.600 -0.072 0.000 1.049 580 K CA -0.279 55.974 56.287 -0.057 0.000 1.049 580 K CB 1.422 33.894 32.500 -0.047 0.000 0.881 580 K HN 0.247 nan 8.250 nan 0.000 0.542 581 I N 3.315 123.829 120.570 -0.094 0.000 2.337 581 I HA 0.034 4.206 4.170 0.003 0.000 0.291 581 I C 0.251 176.303 176.117 -0.108 0.000 1.046 581 I CA -0.301 60.930 61.300 -0.115 0.000 1.324 581 I CB 0.553 38.457 38.000 -0.160 0.000 1.409 581 I HN -0.283 nan 8.210 nan 0.000 0.494 582 K N 7.298 127.640 120.400 -0.097 0.000 2.218 582 K HA 0.467 4.789 4.320 0.003 0.000 0.276 582 K C -0.383 176.158 176.600 -0.098 0.000 1.022 582 K CA -0.439 55.797 56.287 -0.084 0.000 0.946 582 K CB 1.400 33.859 32.500 -0.067 0.000 1.000 582 K HN 0.516 nan 8.250 nan 0.000 0.468 583 L N 2.509 123.682 121.223 -0.082 0.000 2.343 583 L HA 0.345 4.687 4.340 0.003 0.000 0.275 583 L C 0.039 176.872 176.870 -0.062 0.000 1.056 583 L CA -0.589 54.202 54.840 -0.081 0.000 0.804 583 L CB 1.090 43.109 42.059 -0.066 0.000 1.203 583 L HN 0.605 nan 8.230 nan 0.000 0.440 584 N N 0.418 119.081 118.700 -0.062 0.000 2.229 584 N HA 0.537 5.279 4.740 0.003 0.000 0.298 584 N C -0.739 174.752 175.510 -0.032 0.000 1.114 584 N CA -0.711 52.313 53.050 -0.044 0.000 0.776 584 N CB 1.939 40.398 38.487 -0.048 0.000 1.501 584 N HN 0.711 nan 8.380 nan 0.000 0.474 585 A N 1.461 124.269 122.820 -0.020 0.000 2.587 585 A HA 0.050 4.372 4.320 0.003 0.000 0.235 585 A C 0.481 178.058 177.584 -0.012 0.000 1.044 585 A CA 0.717 52.747 52.037 -0.012 0.000 0.754 585 A CB -0.242 18.754 19.000 -0.007 0.000 0.968 585 A HN 0.969 nan 8.150 nan 0.000 0.509 586 K N -0.166 120.230 120.400 -0.006 0.000 3.509 586 K HA -0.146 4.176 4.320 0.003 0.000 0.302 586 K C -0.035 176.566 176.600 0.002 0.000 1.355 586 K CA 1.193 57.480 56.287 0.000 0.000 0.953 586 K CB -1.858 30.642 32.500 -0.001 0.000 1.321 586 K HN 0.790 nan 8.250 nan 0.000 0.461 587 M N 1.460 121.053 119.600 -0.011 0.000 2.238 587 M HA 0.097 4.579 4.480 0.003 0.000 0.347 587 M C -0.042 176.270 176.300 0.020 0.000 1.173 587 M CA 0.466 55.754 55.300 -0.021 0.000 1.147 587 M CB 0.423 32.984 32.600 -0.065 0.000 1.547 587 M HN 0.006 nan 8.290 nan 0.000 0.455 588 N N 4.390 123.120 118.700 0.051 0.000 2.491 588 N HA 0.520 5.262 4.740 0.003 0.000 0.274 588 N C -1.338 174.280 175.510 0.180 0.000 1.023 588 N CA -0.206 52.910 53.050 0.110 0.000 0.902 588 N CB 1.336 39.909 38.487 0.144 0.000 1.267 588 N HN 0.530 nan 8.380 nan 0.000 0.503 589 I N 1.623 122.294 120.570 0.169 0.000 2.474 589 I HA 0.418 4.590 4.170 0.003 0.000 0.294 589 I C -0.723 175.471 176.117 0.128 0.000 1.005 589 I CA -1.068 60.401 61.300 0.282 0.000 1.113 589 I CB 2.131 40.296 38.000 0.275 0.000 1.289 589 I HN 0.142 nan 8.210 nan 0.000 0.436 590 L N 7.775 129.057 121.223 0.099 0.000 2.356 590 L HA 0.622 4.964 4.340 0.003 0.000 0.277 590 L C -1.099 175.681 176.870 -0.150 0.000 0.996 590 L CA -0.142 54.662 54.840 -0.061 0.000 0.822 590 L CB 1.400 43.434 42.059 -0.042 0.000 1.256 590 L HN 0.404 nan 8.230 nan 0.000 0.413 591 I N 5.534 125.977 120.570 -0.212 0.000 2.411 591 I HA 0.518 4.690 4.170 0.003 0.000 0.284 591 I C -0.306 175.722 176.117 -0.149 0.000 1.012 591 I CA -0.548 60.590 61.300 -0.271 0.000 1.119 591 I CB 1.248 39.029 38.000 -0.367 0.000 1.261 591 I HN 0.582 nan 8.210 nan 0.000 0.448 592 R N 2.856 123.315 120.500 -0.069 0.000 2.892 592 R HA 0.401 4.743 4.340 0.003 0.000 0.265 592 R C -1.000 175.522 176.300 0.369 0.000 1.025 592 R CA -1.108 54.984 56.100 -0.013 0.000 0.982 592 R CB 1.725 31.784 30.300 -0.403 0.000 1.185 592 R HN 0.401 nan 8.270 nan 0.000 0.484 593 D N 1.396 122.070 120.400 0.456 0.000 2.383 593 D HA 0.021 4.663 4.640 0.003 0.000 0.252 593 D C 0.409 176.919 176.300 0.350 0.000 1.166 593 D CA 0.295 54.511 54.000 0.359 0.000 0.879 593 D CB 1.088 42.168 40.800 0.466 0.000 1.164 593 D HN 0.370 nan 8.370 nan 0.000 0.462 594 K N 2.861 123.321 120.400 0.099 0.000 2.103 594 K HA -0.137 4.185 4.320 0.003 0.000 0.207 594 K C 1.870 178.445 176.600 -0.042 0.000 1.048 594 K CA 0.859 57.190 56.287 0.073 0.000 0.930 594 K CB 0.157 32.651 32.500 -0.010 0.000 0.716 594 K HN 0.395 nan 8.250 nan 0.000 0.444 595 R N -0.048 120.309 120.500 -0.238 0.000 2.226 595 R HA -0.116 4.226 4.340 0.003 0.000 0.246 595 R C 0.298 176.087 176.300 -0.851 0.000 1.161 595 R CA 0.991 56.706 56.100 -0.642 0.000 0.997 595 R CB -0.205 29.475 30.300 -1.034 0.000 0.870 595 R HN 0.066 nan 8.270 nan 0.000 0.465 596 F N -1.541 118.246 119.950 -0.271 0.000 2.594 596 F HA 0.348 4.877 4.527 0.004 0.000 0.335 596 F C 0.266 175.691 175.800 -0.625 0.000 1.058 596 F CA -1.115 56.556 58.000 -0.549 0.000 0.981 596 F CB 1.110 39.759 39.000 -0.584 0.000 1.289 596 F HN -0.156 nan 8.300 nan 0.000 0.490 597 H N -0.265 118.599 119.070 -0.344 0.000 2.511 597 H HA 0.417 4.975 4.556 0.003 0.000 0.328 597 H C -1.493 173.603 175.328 -0.386 0.000 1.044 597 H CA -0.847 55.023 56.048 -0.298 0.000 1.212 597 H CB 1.067 30.756 29.762 -0.120 0.000 1.428 597 H HN 0.441 nan 8.280 nan 0.000 0.483 598 Y N 1.344 121.743 120.300 0.165 0.000 2.420 598 Y HA 0.127 4.679 4.550 0.003 0.000 0.334 598 Y C 0.583 176.513 175.900 0.051 0.000 1.094 598 Y CA -1.145 57.004 58.100 0.082 0.000 1.126 598 Y CB 0.871 39.366 38.460 0.059 0.000 1.217 598 Y HN 0.709 nan 8.280 nan 0.000 0.462 599 D N 0.362 120.868 120.400 0.177 0.000 2.403 599 D HA 0.131 4.773 4.640 0.003 0.000 0.278 599 D C 0.606 176.954 176.300 0.080 0.000 1.230 599 D CA -0.314 53.741 54.000 0.092 0.000 1.062 599 D CB 0.422 41.252 40.800 0.050 0.000 1.119 599 D HN 0.494 nan 8.370 nan 0.000 0.557 600 R N -1.093 119.429 120.500 0.038 0.000 2.307 600 R HA 0.109 4.451 4.340 0.003 0.000 0.199 600 R C 0.368 176.672 176.300 0.006 0.000 1.000 600 R CA 0.206 56.317 56.100 0.017 0.000 1.023 600 R CB -0.320 29.979 30.300 -0.001 0.000 0.908 600 R HN 0.350 nan 8.270 nan 0.000 0.473 601 N N 1.079 119.791 118.700 0.019 0.000 2.235 601 N HA 0.031 4.773 4.740 0.003 0.000 0.209 601 N C -0.491 175.038 175.510 0.033 0.000 1.122 601 N CA 0.008 53.064 53.050 0.011 0.000 0.845 601 N CB 0.255 38.745 38.487 0.004 0.000 1.004 601 N HN 0.107 nan 8.380 nan 0.000 0.499 602 N N 0.780 119.511 118.700 0.052 0.000 2.727 602 N HA -0.195 4.547 4.740 0.003 0.000 0.249 602 N C -0.810 174.740 175.510 0.067 0.000 1.048 602 N CA 0.703 53.766 53.050 0.022 0.000 0.714 602 N CB -1.263 37.191 38.487 -0.055 0.000 0.959 602 N HN 0.415 nan 8.380 nan 0.000 0.544 603 I N 0.378 121.051 120.570 0.171 0.000 2.378 603 I HA 0.355 4.527 4.170 0.003 0.000 0.291 603 I C 0.848 177.110 176.117 0.240 0.000 0.992 603 I CA -0.843 60.556 61.300 0.166 0.000 1.154 603 I CB 1.708 39.743 38.000 0.059 0.000 1.315 603 I HN 0.117 nan 8.210 nan 0.000 0.448 604 A N 5.976 128.927 122.820 0.218 0.000 2.540 604 A HA 0.202 4.524 4.320 0.003 0.000 0.264 604 A C 0.914 178.451 177.584 -0.079 0.000 1.080 604 A CA 0.071 52.052 52.037 -0.093 0.000 0.776 604 A CB -0.203 18.616 19.000 -0.301 0.000 1.011 604 A HN 0.768 nan 8.150 nan 0.000 0.514 605 V N 0.739 120.613 119.914 -0.066 0.000 3.477 605 V HA 0.657 4.779 4.120 0.003 0.000 0.297 605 V C 0.686 176.768 176.094 -0.020 0.000 1.433 605 V CA 0.618 62.902 62.300 -0.026 0.000 1.052 605 V CB -0.729 31.096 31.823 0.003 0.000 0.895 605 V HN 1.576 nan 8.190 nan 0.000 0.438 606 G N -0.978 107.798 108.800 -0.040 0.000 2.348 606 G HA2 0.832 4.794 3.960 0.003 0.000 0.296 606 G HA3 0.832 4.794 3.960 0.003 0.000 0.296 606 G C -1.027 173.740 174.900 -0.222 0.000 1.258 606 G CA 0.320 45.391 45.100 -0.049 0.000 0.868 606 G HN 1.338 nan 8.290 nan 0.000 0.488 607 A N -1.205 121.361 122.820 -0.422 0.000 2.457 607 A HA 0.692 5.014 4.320 0.003 0.000 0.305 607 A C -1.942 175.343 177.584 -0.498 0.000 1.110 607 A CA -0.329 51.236 52.037 -0.786 0.000 0.616 607 A CB 0.380 19.102 19.000 -0.463 0.000 1.371 607 A HN 0.734 nan 8.150 nan 0.000 0.525 608 D N 0.730 120.925 120.400 -0.342 0.000 2.304 608 D HA 0.440 5.082 4.640 0.003 0.000 0.250 608 D C 0.860 177.127 176.300 -0.055 0.000 1.107 608 D CA -0.081 53.873 54.000 -0.076 0.000 0.885 608 D CB 1.029 41.795 40.800 -0.058 0.000 1.192 608 D HN 0.541 nan 8.370 nan 0.000 0.436 609 E N 0.737 120.938 120.200 0.002 0.000 2.114 609 E HA -0.239 4.113 4.350 0.003 0.000 0.199 609 E C 1.612 178.219 176.600 0.012 0.000 1.008 609 E CA 1.240 57.650 56.400 0.016 0.000 0.810 609 E CB -0.013 29.705 29.700 0.030 0.000 0.739 609 E HN 0.294 nan 8.360 nan 0.000 0.456 610 S N 0.576 116.272 115.700 -0.006 0.000 2.356 610 S HA -0.168 4.304 4.470 0.003 0.000 0.223 610 S C 2.416 177.004 174.600 -0.020 0.000 1.032 610 S CA 1.447 59.642 58.200 -0.009 0.000 1.005 610 S CB -0.405 62.783 63.200 -0.020 0.000 0.867 610 S HN 0.375 nan 8.310 nan 0.000 0.449 611 V N 0.157 120.033 119.914 -0.063 0.000 2.427 611 V HA -0.063 4.059 4.120 0.003 0.000 0.248 611 V C 2.017 178.081 176.094 -0.050 0.000 1.051 611 V CA 1.314 63.557 62.300 -0.095 0.000 1.048 611 V CB -1.146 30.556 31.823 -0.202 0.000 0.666 611 V HN 0.317 nan 8.190 nan 0.000 0.456 612 V N 1.097 121.005 119.914 -0.011 0.000 2.233 612 V HA -0.293 3.829 4.120 0.003 0.000 0.247 612 V C 2.849 179.078 176.094 0.225 0.000 1.050 612 V CA 2.876 65.233 62.300 0.094 0.000 1.010 612 V CB -0.962 30.932 31.823 0.119 0.000 0.637 612 V HN 0.573 nan 8.190 nan 0.000 0.444 613 K N -0.301 120.218 120.400 0.197 0.000 2.113 613 K HA -0.211 4.111 4.320 0.003 0.000 0.208 613 K C 2.085 178.785 176.600 0.168 0.000 1.047 613 K CA 1.517 57.942 56.287 0.229 0.000 0.928 613 K CB -0.310 32.261 32.500 0.118 0.000 0.716 613 K HN 0.435 nan 8.250 nan 0.000 0.446 614 E N 0.614 120.858 120.200 0.072 0.000 2.171 614 E HA -0.191 4.161 4.350 0.003 0.000 0.197 614 E C 1.977 178.580 176.600 0.005 0.000 0.997 614 E CA 1.304 57.720 56.400 0.026 0.000 0.810 614 E CB -0.134 29.559 29.700 -0.012 0.000 0.738 614 E HN 0.391 nan 8.360 nan 0.000 0.467 615 A N 0.438 123.233 122.820 -0.043 0.000 1.970 615 A HA -0.108 4.214 4.320 0.003 0.000 0.216 615 A C 1.460 178.933 177.584 -0.185 0.000 1.170 615 A CA 0.978 52.923 52.037 -0.154 0.000 0.645 615 A CB -0.539 18.302 19.000 -0.265 0.000 0.816 615 A HN 0.248 nan 8.150 nan 0.000 0.447 616 H N -1.384 117.739 119.070 0.088 0.000 2.539 616 H HA 0.180 4.738 4.556 0.003 0.000 0.267 616 H C 1.717 177.107 175.328 0.103 0.000 0.982 616 H CA 0.457 56.574 56.048 0.116 0.000 1.146 616 H CB 0.010 29.872 29.762 0.166 0.000 1.382 616 H HN 0.415 nan 8.280 nan 0.000 0.577 617 R N 1.451 122.040 120.500 0.148 0.000 2.377 617 R HA -0.082 4.260 4.340 0.003 0.000 0.207 617 R C 0.034 176.380 176.300 0.077 0.000 1.075 617 R CA 0.607 56.765 56.100 0.096 0.000 1.035 617 R CB 0.128 30.461 30.300 0.055 0.000 0.857 617 R HN 0.345 nan 8.270 nan 0.000 0.475 618 E N 0.853 121.103 120.200 0.083 0.000 2.546 618 E HA 0.144 4.496 4.350 0.003 0.000 0.227 618 E C -1.059 175.595 176.600 0.090 0.000 1.009 618 E CA -0.473 55.966 56.400 0.066 0.000 0.813 618 E CB 0.874 30.597 29.700 0.039 0.000 1.269 618 E HN -0.012 nan 8.360 nan 0.000 0.432 619 V N 4.183 124.163 119.914 0.110 0.000 2.953 619 V HA 0.165 4.287 4.120 0.003 0.000 0.304 619 V C 0.978 177.127 176.094 0.093 0.000 1.073 619 V CA -0.344 62.037 62.300 0.135 0.000 1.064 619 V CB 1.226 33.167 31.823 0.198 0.000 1.047 619 V HN 0.649 nan 8.190 nan 0.000 0.478 620 I N 0.900 121.523 120.570 0.087 0.000 3.882 620 I HA 0.243 4.415 4.170 0.003 0.000 0.252 620 I C 0.403 176.558 176.117 0.062 0.000 1.087 620 I CA 0.534 61.870 61.300 0.062 0.000 1.764 620 I CB -0.379 37.648 38.000 0.046 0.000 1.620 620 I HN 0.702 nan 8.210 nan 0.000 0.437 621 N N 1.900 120.636 118.700 0.060 0.000 2.746 621 N HA 0.159 4.901 4.740 0.003 0.000 0.250 621 N C -0.668 174.883 175.510 0.069 0.000 1.146 621 N CA -0.103 52.980 53.050 0.056 0.000 0.828 621 N CB 0.615 39.122 38.487 0.033 0.000 1.158 621 N HN 0.195 nan 8.380 nan 0.000 0.519 622 S N 0.811 116.569 115.700 0.096 0.000 2.580 622 S HA 0.757 5.229 4.470 0.003 0.000 0.274 622 S C 0.089 174.753 174.600 0.106 0.000 1.329 622 S CA -0.362 57.905 58.200 0.112 0.000 1.036 622 S CB 1.285 64.613 63.200 0.214 0.000 0.919 622 S HN 0.372 nan 8.310 nan 0.000 0.515 623 S N -0.069 115.703 115.700 0.120 0.000 2.757 623 S HA 0.537 5.009 4.470 0.003 0.000 0.285 623 S C 0.756 175.483 174.600 0.213 0.000 1.196 623 S CA -0.262 58.018 58.200 0.133 0.000 0.856 623 S CB 0.956 64.220 63.200 0.107 0.000 1.212 623 S HN 0.961 nan 8.310 nan 0.000 0.516 624 T N -1.331 113.339 114.554 0.192 0.000 3.060 624 T HA 0.267 4.619 4.350 0.003 0.000 0.249 624 T C 0.569 175.489 174.700 0.368 0.000 1.079 624 T CA 0.293 62.529 62.100 0.227 0.000 1.013 624 T CB -0.187 68.748 68.868 0.111 0.000 0.975 624 T HN 0.528 nan 8.240 nan 0.000 0.518 625 E N 0.759 121.122 120.200 0.272 0.000 2.364 625 E HA 0.470 4.822 4.350 0.003 0.000 0.196 625 E C 1.053 177.619 176.600 -0.057 0.000 0.990 625 E CA 0.014 56.532 56.400 0.196 0.000 0.886 625 E CB 0.555 30.338 29.700 0.138 0.000 0.866 625 E HN 0.632 nan 8.360 nan 0.000 0.493 626 G N 0.480 109.083 108.800 -0.328 0.000 2.328 626 G HA2 0.319 4.281 3.960 0.003 0.000 0.299 626 G HA3 0.319 4.281 3.960 0.003 0.000 0.299 626 G C -1.737 172.812 174.900 -0.585 0.000 1.435 626 G CA -1.053 43.353 45.100 -1.156 0.000 0.865 626 G HN -0.026 nan 8.290 nan 0.000 0.601 627 L N -0.146 120.645 121.223 -0.720 0.000 2.334 627 L HA 0.876 5.218 4.340 0.003 0.000 0.272 627 L C -0.397 176.395 176.870 -0.131 0.000 1.020 627 L CA -1.049 53.596 54.840 -0.324 0.000 0.812 627 L CB 2.061 43.872 42.059 -0.414 0.000 1.264 627 L HN 0.592 nan 8.230 nan 0.000 0.439 628 L N 4.348 125.578 121.223 0.012 0.000 2.438 628 L HA 0.732 5.074 4.340 0.003 0.000 0.270 628 L C -1.563 175.338 176.870 0.052 0.000 0.972 628 L CA -0.451 54.442 54.840 0.087 0.000 0.831 628 L CB 1.882 44.023 42.059 0.137 0.000 1.273 628 L HN 0.616 nan 8.230 nan 0.000 0.405 629 L N 1.461 122.713 121.223 0.049 0.000 2.549 629 L HA 0.572 4.914 4.340 0.003 0.000 0.259 629 L C -1.439 175.459 176.870 0.046 0.000 0.934 629 L CA -0.876 53.997 54.840 0.055 0.000 0.865 629 L CB 1.733 43.840 42.059 0.079 0.000 1.352 629 L HN 0.532 nan 8.230 nan 0.000 0.410 630 N N 2.986 121.708 118.700 0.036 0.000 2.416 630 N HA 0.385 5.128 4.740 0.003 0.000 0.265 630 N C -1.110 174.410 175.510 0.017 0.000 1.195 630 N CA 0.103 53.168 53.050 0.025 0.000 0.943 630 N CB 0.639 39.137 38.487 0.019 0.000 1.115 630 N HN 0.794 nan 8.380 nan 0.000 0.481 631 I N 1.907 122.485 120.570 0.014 0.000 2.509 631 I HA 0.215 4.387 4.170 0.003 0.000 0.293 631 I C -0.305 175.806 176.117 -0.010 0.000 1.020 631 I CA -0.917 60.374 61.300 -0.015 0.000 1.088 631 I CB 1.194 39.185 38.000 -0.016 0.000 1.267 631 I HN 0.371 nan 8.210 nan 0.000 0.430 632 D N 6.328 126.713 120.400 -0.025 0.000 2.586 632 D HA -0.105 4.537 4.640 0.003 0.000 0.234 632 D C 1.073 177.381 176.300 0.014 0.000 1.132 632 D CA 0.493 54.492 54.000 -0.001 0.000 0.860 632 D CB 1.094 41.894 40.800 0.000 0.000 1.159 632 D HN 0.657 nan 8.370 nan 0.000 0.490 633 K N 2.728 123.140 120.400 0.021 0.000 2.147 633 K HA -0.178 4.144 4.320 0.003 0.000 0.205 633 K C 0.991 177.602 176.600 0.018 0.000 1.049 633 K CA 1.044 57.344 56.287 0.021 0.000 0.936 633 K CB 0.076 32.586 32.500 0.017 0.000 0.722 633 K HN 0.192 nan 8.250 nan 0.000 0.446 634 D N 1.303 121.723 120.400 0.035 0.000 2.149 634 D HA -0.111 4.531 4.640 0.003 0.000 0.198 634 D C 1.848 178.184 176.300 0.060 0.000 0.990 634 D CA 1.209 55.231 54.000 0.037 0.000 0.839 634 D CB -0.025 40.864 40.800 0.149 0.000 0.948 634 D HN 0.299 nan 8.370 nan 0.000 0.460 635 I N 0.110 120.746 120.570 0.111 0.000 2.333 635 I HA -0.112 4.060 4.170 0.003 0.000 0.246 635 I C 2.272 178.427 176.117 0.063 0.000 1.106 635 I CA 0.425 61.804 61.300 0.132 0.000 1.411 635 I CB -0.118 37.926 38.000 0.073 0.000 1.082 635 I HN -0.068 nan 8.210 nan 0.000 0.420 636 R N 1.183 121.711 120.500 0.046 0.000 2.153 636 R HA -0.228 4.114 4.340 0.003 0.000 0.252 636 R C 2.204 178.515 176.300 0.018 0.000 1.158 636 R CA 1.390 57.519 56.100 0.048 0.000 0.975 636 R CB -0.400 29.932 30.300 0.053 0.000 0.871 636 R HN 0.415 nan 8.270 nan 0.000 0.450 637 K N 0.736 121.130 120.400 -0.010 0.000 2.032 637 K HA -0.155 4.167 4.320 0.003 0.000 0.209 637 K C 2.120 178.697 176.600 -0.038 0.000 1.048 637 K CA 1.648 57.912 56.287 -0.039 0.000 0.927 637 K CB -0.266 32.176 32.500 -0.097 0.000 0.712 637 K HN 0.395 nan 8.250 nan 0.000 0.441 638 I N -1.093 119.458 120.570 -0.032 0.000 3.564 638 I HA 0.062 4.234 4.170 0.003 0.000 0.294 638 I C 0.153 176.256 176.117 -0.024 0.000 1.289 638 I CA 0.162 61.448 61.300 -0.023 0.000 1.325 638 I CB -0.059 37.953 38.000 0.020 0.000 1.039 638 I HN -0.098 nan 8.210 nan 0.000 0.474 639 L N 1.802 123.009 121.223 -0.027 0.000 2.282 639 L HA 0.301 4.643 4.340 0.003 0.000 0.288 639 L C 1.349 178.181 176.870 -0.064 0.000 1.033 639 L CA -0.373 54.422 54.840 -0.076 0.000 0.807 639 L CB 1.915 43.907 42.059 -0.112 0.000 1.209 639 L HN 0.218 nan 8.230 nan 0.000 0.423 640 S N 0.854 116.509 115.700 -0.075 0.000 2.456 640 S HA 0.403 4.875 4.470 0.003 0.000 0.224 640 S C 0.699 175.281 174.600 -0.030 0.000 1.035 640 S CA 0.266 58.458 58.200 -0.013 0.000 0.940 640 S CB 0.610 63.830 63.200 0.033 0.000 0.799 640 S HN 0.854 nan 8.310 nan 0.000 0.508 641 G N -0.728 107.986 108.800 -0.143 0.000 2.325 641 G HA2 0.482 4.444 3.960 0.003 0.000 0.295 641 G HA3 0.482 4.444 3.960 0.003 0.000 0.295 641 G C -2.092 172.607 174.900 -0.335 0.000 1.274 641 G CA -0.973 44.054 45.100 -0.121 0.000 0.857 641 G HN 0.189 nan 8.290 nan 0.000 0.499 642 Y N -0.832 119.454 120.300 -0.024 0.000 2.633 642 Y HA 0.793 5.345 4.550 0.003 0.000 0.339 642 Y C 0.448 176.325 175.900 -0.038 0.000 1.045 642 Y CA -0.872 57.209 58.100 -0.030 0.000 1.098 642 Y CB 2.521 40.979 38.460 -0.004 0.000 1.296 642 Y HN 0.708 nan 8.280 nan 0.000 0.494 643 I N 0.144 120.801 120.570 0.145 0.000 2.769 643 I HA 0.816 4.988 4.170 0.003 0.000 0.298 643 I C -2.036 174.226 176.117 0.242 0.000 1.128 643 I CA -1.048 60.315 61.300 0.106 0.000 1.031 643 I CB 2.312 40.299 38.000 -0.022 0.000 1.235 643 I HN 0.443 nan 8.210 nan 0.000 0.423 644 V N 6.227 126.242 119.914 0.170 0.000 2.525 644 V HA 0.598 4.720 4.120 0.003 0.000 0.299 644 V C -0.788 175.340 176.094 0.057 0.000 1.034 644 V CA 0.092 62.465 62.300 0.121 0.000 0.863 644 V CB 1.780 33.609 31.823 0.010 0.000 0.999 644 V HN 0.999 nan 8.190 nan 0.000 0.423 645 E N 6.731 126.963 120.200 0.054 0.000 2.212 645 E HA 0.625 4.977 4.350 0.003 0.000 0.268 645 E C -1.081 175.488 176.600 -0.051 0.000 0.902 645 E CA -1.074 55.332 56.400 0.010 0.000 0.779 645 E CB 2.627 32.356 29.700 0.048 0.000 1.172 645 E HN 0.666 nan 8.360 nan 0.000 0.409 646 I N 2.213 122.745 120.570 -0.064 0.000 2.312 646 I HA 0.160 4.332 4.170 0.003 0.000 0.291 646 I C 0.254 176.293 176.117 -0.129 0.000 1.031 646 I CA -0.388 60.858 61.300 -0.090 0.000 1.293 646 I CB 0.923 38.872 38.000 -0.085 0.000 1.403 646 I HN 0.611 nan 8.210 nan 0.000 0.484 647 E N 5.802 125.928 120.200 -0.123 0.000 2.216 647 E HA 0.171 4.523 4.350 0.003 0.000 0.279 647 E C -0.842 175.606 176.600 -0.253 0.000 0.997 647 E CA -0.744 55.571 56.400 -0.142 0.000 0.817 647 E CB 1.325 30.978 29.700 -0.079 0.000 1.096 647 E HN 0.455 nan 8.360 nan 0.000 0.393 648 D N 1.794 122.006 120.400 -0.313 0.000 2.384 648 D HA 0.047 4.689 4.640 0.003 0.000 0.244 648 D C 0.785 177.086 176.300 0.002 0.000 1.251 648 D CA 0.126 53.888 54.000 -0.396 0.000 0.961 648 D CB 1.266 41.904 40.800 -0.269 0.000 1.116 648 D HN 0.420 nan 8.370 nan 0.000 0.484 649 T N 0.061 114.739 114.554 0.206 0.000 3.023 649 T HA -0.048 4.304 4.350 0.003 0.000 0.266 649 T C 1.290 176.039 174.700 0.081 0.000 1.093 649 T CA 0.760 62.971 62.100 0.185 0.000 1.129 649 T CB 0.124 69.115 68.868 0.205 0.000 0.899 649 T HN 0.377 nan 8.240 nan 0.000 0.491 650 E N 0.330 120.560 120.200 0.051 0.000 2.447 650 E HA 0.274 4.626 4.350 0.003 0.000 0.195 650 E C 1.271 177.873 176.600 0.003 0.000 1.028 650 E CA 0.161 56.575 56.400 0.023 0.000 0.876 650 E CB 0.427 30.139 29.700 0.020 0.000 0.885 650 E HN 0.497 nan 8.360 nan 0.000 0.500 651 G N 1.844 110.637 108.800 -0.012 0.000 2.157 651 G HA2 -0.179 3.783 3.960 0.003 0.000 0.118 651 G HA3 -0.179 3.783 3.960 0.003 0.000 0.118 651 G C -0.252 174.625 174.900 -0.039 0.000 1.032 651 G CA -0.218 44.868 45.100 -0.023 0.000 0.697 651 G HN 0.192 nan 8.290 nan 0.000 0.495 652 L N 0.133 121.318 121.223 -0.063 0.000 2.399 652 L HA 0.873 5.215 4.340 0.003 0.000 0.266 652 L C -0.039 176.777 176.870 -0.091 0.000 1.114 652 L CA -0.658 54.137 54.840 -0.075 0.000 0.804 652 L CB 0.760 42.763 42.059 -0.094 0.000 1.146 652 L HN 0.083 nan 8.230 nan 0.000 0.451 653 K N 3.460 123.820 120.400 -0.067 0.000 2.443 653 K HA 0.346 4.668 4.320 0.003 0.000 0.252 653 K C -1.417 175.154 176.600 -0.049 0.000 0.933 653 K CA -0.565 55.687 56.287 -0.059 0.000 0.792 653 K CB 2.017 34.501 32.500 -0.027 0.000 1.185 653 K HN 0.520 nan 8.250 nan 0.000 0.425 654 E N 3.437 123.604 120.200 -0.053 0.000 2.675 654 E HA 0.089 4.441 4.350 0.003 0.000 0.236 654 E C -1.174 175.415 176.600 -0.019 0.000 1.059 654 E CA -0.505 55.873 56.400 -0.036 0.000 0.775 654 E CB 1.527 31.199 29.700 -0.047 0.000 1.356 654 E HN 0.373 nan 8.360 nan 0.000 0.403 655 V N 6.021 125.935 119.914 0.001 0.000 2.599 655 V HA -0.024 4.098 4.120 0.003 0.000 0.300 655 V C 1.196 177.293 176.094 0.005 0.000 1.034 655 V CA 0.640 62.949 62.300 0.015 0.000 1.115 655 V CB 0.720 32.560 31.823 0.028 0.000 0.934 655 V HN 0.891 nan 8.190 nan 0.000 0.485 656 I N 5.158 125.732 120.570 0.006 0.000 2.676 656 I HA -0.007 4.165 4.170 0.003 0.000 0.259 656 I C 0.480 176.610 176.117 0.022 0.000 1.194 656 I CA 0.843 62.152 61.300 0.015 0.000 1.473 656 I CB 0.098 38.106 38.000 0.014 0.000 1.096 656 I HN 0.969 nan 8.210 nan 0.000 0.443 657 N N -0.101 118.598 118.700 -0.003 0.000 2.716 657 N HA 0.120 4.862 4.740 0.003 0.000 0.253 657 N C -0.880 174.582 175.510 -0.080 0.000 1.170 657 N CA -0.626 52.387 53.050 -0.061 0.000 0.807 657 N CB 0.534 38.940 38.487 -0.135 0.000 1.183 657 N HN -0.120 nan 8.380 nan 0.000 0.524 658 D N 1.040 121.405 120.400 -0.059 0.000 2.870 658 D HA 0.164 4.806 4.640 0.003 0.000 0.241 658 D C -0.491 175.770 176.300 -0.064 0.000 1.234 658 D CA 0.069 54.043 54.000 -0.044 0.000 0.844 658 D CB 0.134 40.923 40.800 -0.019 0.000 1.051 658 D HN 0.378 nan 8.370 nan 0.000 0.469 659 R N -0.162 120.262 120.500 -0.125 0.000 2.750 659 R HA 0.174 4.516 4.340 0.003 0.000 0.281 659 R C 0.523 176.715 176.300 -0.180 0.000 0.972 659 R CA -0.826 55.166 56.100 -0.181 0.000 0.912 659 R CB 0.957 31.084 30.300 -0.288 0.000 1.187 659 R HN 0.142 nan 8.270 nan 0.000 0.464 660 Y N -0.204 120.062 120.300 -0.057 0.000 2.497 660 Y HA -0.023 4.528 4.550 0.003 0.000 0.292 660 Y C 0.501 176.391 175.900 -0.016 0.000 1.137 660 Y CA 0.906 58.990 58.100 -0.026 0.000 1.285 660 Y CB -0.187 38.274 38.460 0.001 0.000 0.991 660 Y HN 0.523 nan 8.280 nan 0.000 0.556 661 D N -0.575 119.516 120.400 -0.515 0.000 2.559 661 D HA 0.145 4.787 4.640 0.003 0.000 0.234 661 D C 0.360 176.413 176.300 -0.411 0.000 1.226 661 D CA 0.010 53.761 54.000 -0.415 0.000 0.830 661 D CB -0.527 39.981 40.800 -0.488 0.000 1.028 661 D HN 0.461 nan 8.370 nan 0.000 0.492 662 M N 0.572 119.888 119.600 -0.474 0.000 2.869 662 M HA 0.296 4.778 4.480 0.003 0.000 0.353 662 M C 0.442 176.407 176.300 -0.558 0.000 1.224 662 M CA -0.058 54.720 55.300 -0.869 0.000 0.917 662 M CB 0.755 32.709 32.600 -1.077 0.000 1.322 662 M HN 0.034 nan 8.290 nan 0.000 0.516 663 L N 0.365 121.435 121.223 -0.255 0.000 2.513 663 L HA 0.067 4.409 4.340 0.003 0.000 0.222 663 L C 1.188 178.074 176.870 0.026 0.000 1.096 663 L CA 0.056 54.846 54.840 -0.084 0.000 0.857 663 L CB -0.333 41.695 42.059 -0.052 0.000 1.026 663 L HN 0.472 nan 8.230 nan 0.000 0.469 664 N N 2.624 121.344 118.700 0.034 0.000 3.127 664 N HA -0.051 4.691 4.740 0.003 0.000 0.317 664 N C 0.748 176.366 175.510 0.180 0.000 1.242 664 N CA 0.255 53.368 53.050 0.105 0.000 1.203 664 N CB -0.161 38.373 38.487 0.079 0.000 1.462 664 N HN 0.592 nan 8.380 nan 0.000 0.546 665 I N -3.944 116.724 120.570 0.164 0.000 4.035 665 I HA 0.215 4.387 4.170 0.003 0.000 0.321 665 I C 0.553 176.657 176.117 -0.022 0.000 1.289 665 I CA -0.460 60.896 61.300 0.093 0.000 1.236 665 I CB 0.127 38.183 38.000 0.094 0.000 1.076 665 I HN 0.074 nan 8.210 nan 0.000 0.418 666 S N 2.314 118.057 115.700 0.073 0.000 2.528 666 S HA 0.427 4.899 4.470 0.003 0.000 0.277 666 S C 0.126 174.756 174.600 0.049 0.000 1.297 666 S CA -0.095 58.134 58.200 0.049 0.000 1.052 666 S CB 0.241 63.616 63.200 0.291 0.000 0.917 666 S HN 0.564 nan 8.310 nan 0.000 0.492 667 S N 5.533 121.250 115.700 0.028 0.000 2.619 667 S HA 0.434 4.906 4.470 0.003 0.000 0.280 667 S C -0.634 174.012 174.600 0.078 0.000 1.150 667 S CA -0.926 57.310 58.200 0.060 0.000 0.978 667 S CB 0.783 64.024 63.200 0.069 0.000 1.041 667 S HN 0.769 nan 8.310 nan 0.000 0.485 668 L N 2.854 124.114 121.223 0.062 0.000 2.485 668 L HA 0.348 4.690 4.340 0.003 0.000 0.275 668 L C 0.524 177.422 176.870 0.048 0.000 1.207 668 L CA -0.079 54.793 54.840 0.054 0.000 0.855 668 L CB 0.573 42.654 42.059 0.038 0.000 1.114 668 L HN 0.818 nan 8.230 nan 0.000 0.485 669 R N 2.339 122.863 120.500 0.040 0.000 2.494 669 R HA 0.163 4.505 4.340 0.003 0.000 0.305 669 R C 0.919 177.220 176.300 0.001 0.000 0.959 669 R CA -0.561 55.548 56.100 0.016 0.000 0.864 669 R CB 1.404 31.707 30.300 0.006 0.000 1.159 669 R HN 0.727 nan 8.270 nan 0.000 0.446 670 Q N 1.842 121.636 119.800 -0.010 0.000 2.443 670 Q HA -0.217 4.125 4.340 0.003 0.000 0.213 670 Q C 0.382 176.374 176.000 -0.013 0.000 0.982 670 Q CA 2.064 57.860 55.803 -0.011 0.000 0.894 670 Q CB -0.144 28.584 28.738 -0.017 0.000 0.947 670 Q HN 0.773 nan 8.270 nan 0.000 0.480 671 D N 0.291 120.681 120.400 -0.018 0.000 2.310 671 D HA -0.040 4.602 4.640 0.003 0.000 0.212 671 D C 1.187 177.483 176.300 -0.008 0.000 0.965 671 D CA 1.152 55.141 54.000 -0.018 0.000 0.879 671 D CB -0.029 40.755 40.800 -0.027 0.000 0.921 671 D HN 0.414 nan 8.370 nan 0.000 0.510 672 G N -0.699 108.100 108.800 -0.001 0.000 2.143 672 G HA2 -0.190 3.772 3.960 0.003 0.000 0.175 672 G HA3 -0.190 3.772 3.960 0.003 0.000 0.175 672 G C -0.057 174.851 174.900 0.013 0.000 1.004 672 G CA -0.071 45.032 45.100 0.006 0.000 0.671 672 G HN 0.479 nan 8.290 nan 0.000 0.512 673 K N -0.051 120.360 120.400 0.018 0.000 2.480 673 K HA 0.699 5.021 4.320 0.003 0.000 0.258 673 K C -0.060 176.570 176.600 0.048 0.000 0.990 673 K CA -0.363 55.942 56.287 0.030 0.000 0.857 673 K CB 1.769 34.285 32.500 0.026 0.000 1.384 673 K HN 0.274 nan 8.250 nan 0.000 0.446 674 T N -1.464 113.126 114.554 0.060 0.000 2.907 674 T HA 0.588 4.940 4.350 0.003 0.000 0.284 674 T C -0.724 174.039 174.700 0.106 0.000 1.004 674 T CA -0.619 61.526 62.100 0.075 0.000 1.063 674 T CB 0.570 69.478 68.868 0.066 0.000 0.992 674 T HN 0.437 nan 8.240 nan 0.000 0.483 675 F N 2.764 122.663 119.950 -0.086 0.000 2.539 675 F HA 0.607 5.136 4.527 0.003 0.000 0.328 675 F C -1.129 174.552 175.800 -0.198 0.000 1.148 675 F CA -1.874 56.040 58.000 -0.142 0.000 0.940 675 F CB 0.876 39.804 39.000 -0.119 0.000 1.194 675 F HN 0.605 nan 8.300 nan 0.000 0.438 676 I N 5.133 125.158 120.570 -0.908 0.000 2.428 676 I HA 0.204 4.376 4.170 0.003 0.000 0.289 676 I C -0.502 174.739 176.117 -1.460 0.000 1.019 676 I CA -0.206 60.511 61.300 -0.972 0.000 1.351 676 I CB 0.958 38.470 38.000 -0.813 0.000 1.412 676 I HN 0.489 nan 8.210 nan 0.000 0.513 677 D N 6.091 125.923 120.400 -0.948 0.000 2.461 677 D HA 0.219 4.861 4.640 0.003 0.000 0.240 677 D C 0.465 176.564 176.300 -0.334 0.000 1.094 677 D CA -0.458 53.100 54.000 -0.737 0.000 0.868 677 D CB 0.870 41.440 40.800 -0.384 0.000 1.062 677 D HN 0.210 nan 8.370 nan 0.000 0.530 678 F N 2.543 122.391 119.950 -0.170 0.000 2.186 678 F HA -0.029 4.500 4.527 0.003 0.000 0.299 678 F C 2.215 178.004 175.800 -0.018 0.000 1.090 678 F CA 0.712 58.671 58.000 -0.069 0.000 1.307 678 F CB -0.477 38.488 39.000 -0.058 0.000 1.019 678 F HN 0.311 nan 8.300 nan 0.000 0.489 679 K N 0.636 121.115 120.400 0.131 0.000 2.074 679 K HA -0.257 4.065 4.320 0.003 0.000 0.209 679 K C 2.055 178.663 176.600 0.014 0.000 1.048 679 K CA 1.674 58.007 56.287 0.078 0.000 0.926 679 K CB -0.360 32.172 32.500 0.053 0.000 0.713 679 K HN 0.188 nan 8.250 nan 0.000 0.444 680 K N 0.524 120.897 120.400 -0.045 0.000 2.052 680 K HA -0.224 4.098 4.320 0.003 0.000 0.215 680 K C 0.956 177.348 176.600 -0.346 0.000 1.053 680 K CA 1.871 58.030 56.287 -0.214 0.000 0.934 680 K CB -0.110 32.239 32.500 -0.252 0.000 0.717 680 K HN 0.201 nan 8.250 nan 0.000 0.450 681 Y N -0.870 119.443 120.300 0.022 0.000 2.636 681 Y HA 0.204 4.756 4.550 0.003 0.000 0.260 681 Y C 0.355 176.271 175.900 0.026 0.000 1.177 681 Y CA -0.466 57.643 58.100 0.016 0.000 1.209 681 Y CB 0.587 39.052 38.460 0.007 0.000 1.166 681 Y HN 0.092 nan 8.280 nan 0.000 0.531 682 N N 1.118 119.895 118.700 0.127 0.000 2.538 682 N HA 0.079 4.821 4.740 0.003 0.000 0.291 682 N C -1.087 174.460 175.510 0.062 0.000 1.323 682 N CA -0.038 53.072 53.050 0.100 0.000 0.934 682 N CB -0.467 38.088 38.487 0.112 0.000 1.255 682 N HN 0.066 nan 8.380 nan 0.000 0.509 683 D N 1.297 121.722 120.400 0.041 0.000 2.689 683 D HA -0.258 4.384 4.640 0.003 0.000 0.237 683 D C 0.292 176.601 176.300 0.014 0.000 1.148 683 D CA 1.299 55.310 54.000 0.019 0.000 0.656 683 D CB -1.114 39.699 40.800 0.021 0.000 1.050 683 D HN 0.752 nan 8.370 nan 0.000 0.426 684 K N -2.502 117.899 120.400 0.003 0.000 3.185 684 K HA -0.293 4.029 4.320 0.003 0.000 0.298 684 K C -0.616 176.004 176.600 0.034 0.000 1.178 684 K CA 1.329 57.620 56.287 0.007 0.000 0.882 684 K CB -1.664 30.834 32.500 -0.004 0.000 1.218 684 K HN 0.530 nan 8.250 nan 0.000 0.454 685 L N 0.546 121.799 121.223 0.050 0.000 2.334 685 L HA 0.526 4.868 4.340 0.003 0.000 0.276 685 L C -2.155 174.775 176.870 0.100 0.000 1.014 685 L CA -2.855 52.025 54.840 0.067 0.000 0.815 685 L CB 1.496 43.589 42.059 0.057 0.000 1.268 685 L HN -0.147 nan 8.230 nan 0.000 0.428 686 P HA -0.050 nan 4.420 nan 0.000 0.266 686 P C -0.329 177.054 177.300 0.138 0.000 1.193 686 P CA -0.175 63.012 63.100 0.146 0.000 0.770 686 P CB 0.496 32.272 31.700 0.126 0.000 0.836 687 L N 4.509 125.806 121.223 0.123 0.000 2.654 687 L HA 0.003 4.345 4.340 0.003 0.000 0.271 687 L C 0.030 176.937 176.870 0.061 0.000 1.169 687 L CA -0.292 54.563 54.840 0.026 0.000 0.947 687 L CB -0.502 41.431 42.059 -0.210 0.000 1.232 687 L HN 0.333 nan 8.230 nan 0.000 0.486 688 Y N 6.988 127.288 120.300 0.000 0.000 2.620 688 Y HA 0.258 4.810 4.550 0.004 0.000 0.330 688 Y C 0.313 176.225 175.900 0.021 0.000 1.186 688 Y CA -0.511 57.599 58.100 0.016 0.000 1.467 688 Y CB 0.409 38.882 38.460 0.021 0.000 1.262 688 Y HN 0.509 nan 8.280 nan 0.000 0.550 689 I N 3.934 124.063 120.570 -0.736 0.000 2.503 689 I HA 0.358 4.530 4.170 0.003 0.000 0.277 689 I C 0.781 176.429 176.117 -0.783 0.000 1.078 689 I CA -0.379 60.586 61.300 -0.559 0.000 1.184 689 I CB 1.056 38.906 38.000 -0.250 0.000 1.353 689 I HN 0.690 nan 8.210 nan 0.000 0.490 690 S N 4.840 120.077 115.700 -0.772 0.000 2.426 690 S HA -0.210 4.262 4.470 0.003 0.000 0.220 690 S C 0.995 175.508 174.600 -0.144 0.000 1.040 690 S CA 1.645 59.686 58.200 -0.265 0.000 1.094 690 S CB -0.172 63.177 63.200 0.248 0.000 1.072 690 S HN 0.804 nan 8.310 nan 0.000 0.415 691 N N 1.069 119.671 118.700 -0.164 0.000 2.469 691 N HA 0.423 5.165 4.740 0.003 0.000 0.253 691 N C -2.553 172.625 175.510 -0.553 0.000 0.970 691 N CA -2.364 50.405 53.050 -0.468 0.000 0.940 691 N CB 1.679 39.708 38.487 -0.763 0.000 1.128 691 N HN 0.040 nan 8.380 nan 0.000 0.503 692 P HA -0.040 nan 4.420 nan 0.000 0.236 692 P C 0.479 177.739 177.300 -0.067 0.000 1.172 692 P CA 0.642 63.672 63.100 -0.117 0.000 0.759 692 P CB 0.334 32.050 31.700 0.027 0.000 0.843 693 N N 0.345 118.903 118.700 -0.238 0.000 2.131 693 N HA -0.092 4.650 4.740 0.003 0.000 0.190 693 N C 0.249 175.695 175.510 -0.108 0.000 1.055 693 N CA 0.478 53.459 53.050 -0.115 0.000 0.853 693 N CB -0.833 37.547 38.487 -0.179 0.000 1.035 693 N HN 0.136 nan 8.380 nan 0.000 0.440 694 Y N 1.094 121.399 120.300 0.008 0.000 2.620 694 Y HA 0.108 4.660 4.550 0.003 0.000 0.330 694 Y C 0.606 176.473 175.900 -0.054 0.000 1.186 694 Y CA -1.206 56.882 58.100 -0.020 0.000 1.467 694 Y CB -0.100 38.348 38.460 -0.019 0.000 1.262 694 Y HN 0.074 nan 8.280 nan 0.000 0.550 695 K N 1.893 122.374 120.400 0.135 0.000 2.295 695 K HA 0.492 4.814 4.320 0.003 0.000 0.270 695 K C -1.155 175.464 176.600 0.033 0.000 1.011 695 K CA -0.793 55.511 56.287 0.028 0.000 0.953 695 K CB 1.219 33.696 32.500 -0.039 0.000 0.956 695 K HN 0.562 nan 8.250 nan 0.000 0.477 696 V N 3.293 123.209 119.914 0.003 0.000 2.333 696 V HA 0.124 4.246 4.120 0.003 0.000 0.274 696 V C -0.540 175.550 176.094 -0.007 0.000 1.028 696 V CA -0.996 61.290 62.300 -0.024 0.000 0.851 696 V CB 0.738 32.522 31.823 -0.064 0.000 1.000 696 V HN 0.765 nan 8.190 nan 0.000 0.456 697 N N 3.499 122.167 118.700 -0.053 0.000 2.524 697 N HA 0.634 5.376 4.740 0.003 0.000 0.283 697 N C -0.690 174.801 175.510 -0.031 0.000 1.142 697 N CA -0.225 52.777 53.050 -0.080 0.000 0.984 697 N CB 2.174 40.509 38.487 -0.254 0.000 1.155 697 N HN 0.379 nan 8.380 nan 0.000 0.467 698 V N 2.498 122.442 119.914 0.050 0.000 2.733 698 V HA 0.553 4.675 4.120 0.003 0.000 0.306 698 V C -1.081 175.202 176.094 0.314 0.000 1.084 698 V CA -0.787 61.620 62.300 0.179 0.000 0.905 698 V CB 1.397 33.269 31.823 0.082 0.000 1.010 698 V HN 0.727 nan 8.190 nan 0.000 0.424 699 Y N 1.826 122.197 120.300 0.118 0.000 2.641 699 Y HA 0.894 5.445 4.550 0.003 0.000 0.333 699 Y C -0.257 175.710 175.900 0.111 0.000 1.174 699 Y CA -1.313 56.846 58.100 0.099 0.000 1.057 699 Y CB 1.430 39.914 38.460 0.040 0.000 1.322 699 Y HN 0.734 nan 8.280 nan 0.000 0.457 700 A N 1.411 124.253 122.820 0.036 0.000 2.242 700 A HA 0.749 5.071 4.320 0.003 0.000 0.304 700 A C -1.055 176.349 177.584 -0.299 0.000 1.100 700 A CA -0.595 51.238 52.037 -0.341 0.000 0.860 700 A CB 1.573 20.173 19.000 -0.667 0.000 1.168 700 A HN 1.068 nan 8.150 nan 0.000 0.503 701 V N 0.091 119.819 119.914 -0.311 0.000 2.656 701 V HA 0.570 4.692 4.120 0.003 0.000 0.307 701 V C 0.102 176.105 176.094 -0.152 0.000 1.051 701 V CA -0.261 61.916 62.300 -0.206 0.000 0.893 701 V CB 1.795 33.515 31.823 -0.173 0.000 0.999 701 V HN 0.985 nan 8.190 nan 0.000 0.426 702 T N 5.789 120.284 114.554 -0.098 0.000 2.918 702 T HA 0.188 4.540 4.350 0.003 0.000 0.302 702 T C 1.229 175.899 174.700 -0.050 0.000 1.045 702 T CA -0.131 61.932 62.100 -0.061 0.000 1.114 702 T CB 1.021 69.872 68.868 -0.028 0.000 0.965 702 T HN 0.801 nan 8.240 nan 0.000 0.540 703 K N 1.407 121.784 120.400 -0.038 0.000 2.152 703 K HA -0.158 4.164 4.320 0.003 0.000 0.206 703 K C 2.224 178.802 176.600 -0.037 0.000 1.048 703 K CA 1.571 57.839 56.287 -0.032 0.000 0.933 703 K CB 0.064 32.550 32.500 -0.023 0.000 0.721 703 K HN 0.756 nan 8.250 nan 0.000 0.447 704 E N 0.315 120.501 120.200 -0.024 0.000 2.285 704 E HA -0.105 4.247 4.350 0.003 0.000 0.194 704 E C 0.873 177.450 176.600 -0.037 0.000 0.997 704 E CA 0.792 57.178 56.400 -0.023 0.000 0.845 704 E CB -0.125 29.578 29.700 0.004 0.000 0.782 704 E HN 0.321 nan 8.360 nan 0.000 0.491 705 N N 1.041 119.718 118.700 -0.038 0.000 2.314 705 N HA 0.031 4.773 4.740 0.003 0.000 0.200 705 N C -0.430 175.043 175.510 -0.062 0.000 1.135 705 N CA 0.110 53.130 53.050 -0.049 0.000 0.835 705 N CB 0.591 39.050 38.487 -0.047 0.000 0.989 705 N HN 0.035 nan 8.380 nan 0.000 0.478 706 T N 1.745 116.259 114.554 -0.066 0.000 2.817 706 T HA 0.346 4.698 4.350 0.003 0.000 0.293 706 T C 0.443 175.074 174.700 -0.116 0.000 0.964 706 T CA -0.059 62.001 62.100 -0.068 0.000 1.085 706 T CB 1.508 70.342 68.868 -0.056 0.000 0.921 706 T HN 0.007 nan 8.240 nan 0.000 0.502 707 I N 4.183 124.695 120.570 -0.098 0.000 2.359 707 I HA 0.334 4.506 4.170 0.003 0.000 0.294 707 I C 1.330 177.285 176.117 -0.270 0.000 0.987 707 I CA -0.542 60.649 61.300 -0.182 0.000 1.225 707 I CB 1.552 39.459 38.000 -0.156 0.000 1.366 707 I HN 0.728 nan 8.210 nan 0.000 0.466 708 I N 1.910 122.216 120.570 -0.440 0.000 3.708 708 I HA 0.325 4.497 4.170 0.003 0.000 0.302 708 I C -0.018 175.745 176.117 -0.590 0.000 1.255 708 I CA 0.304 61.292 61.300 -0.520 0.000 1.362 708 I CB 0.257 37.946 38.000 -0.519 0.000 1.100 708 I HN 0.417 nan 8.210 nan 0.000 0.434 709 N N 1.269 119.497 118.700 -0.787 0.000 2.321 709 N HA 0.522 5.264 4.740 0.003 0.000 0.290 709 N C -2.821 172.164 175.510 -0.875 0.000 1.212 709 N CA -1.820 50.756 53.050 -0.791 0.000 0.767 709 N CB 1.445 39.685 38.487 -0.411 0.000 1.494 709 N HN -0.156 nan 8.380 nan 0.000 0.479 710 P HA 0.063 nan 4.420 nan 0.000 0.268 710 P C -0.055 177.149 177.300 -0.161 0.000 1.205 710 P CA -0.140 62.852 63.100 -0.180 0.000 0.771 710 P CB 0.325 32.039 31.700 0.025 0.000 0.858 711 S N 1.837 117.474 115.700 -0.104 0.000 2.592 711 S HA -0.046 4.426 4.470 0.003 0.000 0.256 711 S C 1.453 176.017 174.600 -0.061 0.000 1.369 711 S CA 0.050 58.198 58.200 -0.086 0.000 0.984 711 S CB 0.110 63.278 63.200 -0.054 0.000 0.919 711 S HN 0.633 nan 8.310 nan 0.000 0.576 712 E N 1.552 121.720 120.200 -0.053 0.000 2.114 712 E HA -0.359 3.993 4.350 0.003 0.000 0.199 712 E C 1.500 178.086 176.600 -0.023 0.000 1.008 712 E CA 2.010 58.387 56.400 -0.038 0.000 0.810 712 E CB -1.058 28.622 29.700 -0.033 0.000 0.739 712 E HN 0.859 nan 8.360 nan 0.000 0.456 713 N N 0.569 119.258 118.700 -0.018 0.000 2.120 713 N HA -0.048 4.694 4.740 0.003 0.000 0.188 713 N C 1.470 176.980 175.510 -0.000 0.000 1.024 713 N CA 1.030 54.076 53.050 -0.007 0.000 0.852 713 N CB -0.156 38.328 38.487 -0.004 0.000 1.003 713 N HN 0.443 nan 8.380 nan 0.000 0.424 714 G N 0.381 109.181 108.800 0.000 0.000 2.205 714 G HA2 -0.227 3.735 3.960 0.003 0.000 0.180 714 G HA3 -0.227 3.735 3.960 0.003 0.000 0.180 714 G C -0.591 174.329 174.900 0.033 0.000 1.004 714 G CA -0.122 44.988 45.100 0.016 0.000 0.670 714 G HN 0.420 nan 8.290 nan 0.000 0.496 715 D N 0.996 121.410 120.400 0.024 0.000 2.450 715 D HA 0.449 5.091 4.640 0.003 0.000 0.247 715 D C 1.423 177.770 176.300 0.078 0.000 1.162 715 D CA 1.169 55.191 54.000 0.036 0.000 0.879 715 D CB 0.767 41.578 40.800 0.018 0.000 1.163 715 D HN 0.079 nan 8.370 nan 0.000 0.472 716 T N 1.442 116.054 114.554 0.096 0.000 3.092 716 T HA 0.082 4.434 4.350 0.003 0.000 0.258 716 T C 0.859 175.623 174.700 0.106 0.000 1.031 716 T CA -0.367 61.833 62.100 0.167 0.000 0.925 716 T CB 0.082 69.005 68.868 0.092 0.000 1.036 716 T HN 0.346 nan 8.240 nan 0.000 0.544 717 S N 1.017 116.755 115.700 0.063 0.000 2.580 717 S HA 0.032 4.504 4.470 0.003 0.000 0.261 717 S C 1.552 176.177 174.600 0.041 0.000 1.366 717 S CA 0.060 58.280 58.200 0.033 0.000 0.996 717 S CB 0.575 63.788 63.200 0.021 0.000 0.902 717 S HN 0.281 nan 8.310 nan 0.000 0.566 718 T N 2.258 116.820 114.554 0.015 0.000 3.035 718 T HA 0.042 4.394 4.350 0.003 0.000 0.259 718 T C 0.512 175.213 174.700 0.001 0.000 1.078 718 T CA 0.476 62.579 62.100 0.006 0.000 1.132 718 T CB -0.474 68.385 68.868 -0.014 0.000 0.900 718 T HN 0.864 nan 8.240 nan 0.000 0.480 719 N N 1.390 120.093 118.700 0.007 0.000 2.329 719 N HA 0.289 5.031 4.740 0.003 0.000 0.237 719 N C 1.216 176.724 175.510 -0.003 0.000 1.258 719 N CA 0.878 53.931 53.050 0.004 0.000 0.866 719 N CB -0.094 38.398 38.487 0.009 0.000 1.102 719 N HN 0.254 nan 8.380 nan 0.000 0.440 720 G N 0.264 109.059 108.800 -0.009 0.000 2.284 720 G HA2 -0.259 3.703 3.960 0.003 0.000 0.230 720 G HA3 -0.259 3.703 3.960 0.003 0.000 0.230 720 G C 0.073 174.955 174.900 -0.030 0.000 1.021 720 G CA 0.112 45.201 45.100 -0.018 0.000 0.619 720 G HN 0.663 nan 8.290 nan 0.000 0.510 721 I N 2.758 123.306 120.570 -0.036 0.000 2.494 721 I HA 0.150 4.322 4.170 0.003 0.000 0.289 721 I C 0.744 176.817 176.117 -0.074 0.000 1.106 721 I CA -0.065 61.201 61.300 -0.056 0.000 1.369 721 I CB 0.631 38.595 38.000 -0.060 0.000 1.410 721 I HN 0.081 nan 8.210 nan 0.000 0.523 722 K N 8.225 128.587 120.400 -0.063 0.000 2.451 722 K HA 0.133 4.455 4.320 0.003 0.000 0.280 722 K C -0.246 176.294 176.600 -0.100 0.000 1.020 722 K CA 0.044 56.296 56.287 -0.058 0.000 1.008 722 K CB 0.462 32.940 32.500 -0.038 0.000 0.917 722 K HN 0.555 nan 8.250 nan 0.000 0.478 723 K N 2.215 122.548 120.400 -0.111 0.000 2.439 723 K HA 0.585 4.907 4.320 0.003 0.000 0.260 723 K C -0.687 175.886 176.600 -0.044 0.000 1.032 723 K CA -0.964 55.197 56.287 -0.209 0.000 0.882 723 K CB 1.444 33.580 32.500 -0.606 0.000 1.420 723 K HN 0.329 nan 8.250 nan 0.000 0.455 724 I N 2.132 122.701 120.570 -0.002 0.000 2.468 724 I HA 0.201 4.373 4.170 0.003 0.000 0.284 724 I C -0.498 175.787 176.117 0.280 0.000 1.038 724 I CA -0.940 60.436 61.300 0.127 0.000 1.083 724 I CB 1.598 39.632 38.000 0.056 0.000 1.223 724 I HN 0.393 nan 8.210 nan 0.000 0.443 725 L N 6.859 128.269 121.223 0.311 0.000 2.601 725 L HA 0.059 4.401 4.340 0.003 0.000 0.277 725 L C 1.145 178.088 176.870 0.122 0.000 1.219 725 L CA 0.673 55.621 54.840 0.180 0.000 0.915 725 L CB 0.133 42.204 42.059 0.020 0.000 1.160 725 L HN 0.725 nan 8.230 nan 0.000 0.494 726 I N -0.356 120.289 120.570 0.126 0.000 4.442 726 I HA 0.410 4.582 4.170 0.003 0.000 0.331 726 I C -0.302 175.930 176.117 0.191 0.000 1.364 726 I CA -0.158 61.199 61.300 0.095 0.000 1.207 726 I CB 0.844 38.771 38.000 -0.122 0.000 1.298 726 I HN 0.382 nan 8.210 nan 0.000 0.463 727 F N 2.079 122.011 119.950 -0.029 0.000 2.669 727 F HA 0.613 5.142 4.527 0.003 0.000 0.315 727 F C -1.459 174.291 175.800 -0.082 0.000 1.109 727 F CA -0.208 57.773 58.000 -0.033 0.000 1.028 727 F CB 1.894 40.892 39.000 -0.003 0.000 1.287 727 F HN 0.133 nan 8.300 nan 0.000 0.452 728 S N 4.388 119.849 115.700 -0.399 0.000 2.590 728 S HA 0.638 5.110 4.470 0.003 0.000 0.286 728 S C -2.007 172.380 174.600 -0.356 0.000 1.147 728 S CA -1.006 57.061 58.200 -0.221 0.000 0.963 728 S CB 1.701 64.799 63.200 -0.169 0.000 1.124 728 S HN 0.680 nan 8.310 nan 0.000 0.458 729 K N 1.953 122.234 120.400 -0.198 0.000 2.513 729 K HA 0.424 4.746 4.320 0.003 0.000 0.251 729 K C 0.236 176.721 176.600 -0.192 0.000 0.939 729 K CA -1.077 55.076 56.287 -0.223 0.000 0.793 729 K CB 1.754 34.141 32.500 -0.188 0.000 1.241 729 K HN 0.381 nan 8.250 nan 0.000 0.431 730 K N 0.681 120.907 120.400 -0.291 0.000 2.077 730 K HA -0.229 4.093 4.320 0.003 0.000 0.213 730 K C 1.321 177.752 176.600 -0.281 0.000 1.051 730 K CA 2.364 58.472 56.287 -0.298 0.000 0.929 730 K CB -0.064 32.145 32.500 -0.486 0.000 0.715 730 K HN 1.058 nan 8.250 nan 0.000 0.451 731 G N -0.545 108.011 108.800 -0.408 0.000 3.288 731 G HA2 -0.220 3.742 3.960 0.003 0.000 0.195 731 G HA3 -0.220 3.742 3.960 0.003 0.000 0.195 731 G C 0.774 175.559 174.900 -0.192 0.000 1.093 731 G CA 0.065 45.032 45.100 -0.221 0.000 0.852 731 G HN 0.258 nan 8.290 nan 0.000 0.453 732 Y N 0.679 120.949 120.300 -0.051 0.000 3.033 732 Y HA 0.543 5.095 4.550 0.003 0.000 0.525 732 Y C 2.210 178.099 175.900 -0.019 0.000 1.426 732 Y CA 1.047 59.120 58.100 -0.045 0.000 2.227 732 Y CB -0.697 37.730 38.460 -0.054 0.000 1.775 732 Y HN 0.050 nan 8.280 nan 0.000 0.675 733 E N 0.733 121.175 120.200 0.404 0.000 2.114 733 E HA -0.283 4.069 4.350 0.003 0.000 0.199 733 E C 2.034 178.688 176.600 0.089 0.000 1.008 733 E CA 2.023 58.556 56.400 0.221 0.000 0.810 733 E CB -0.414 29.429 29.700 0.238 0.000 0.739 733 E HN 0.819 nan 8.360 nan 0.000 0.456 734 I N 0.349 120.896 120.570 -0.038 0.000 2.127 734 I HA -0.154 4.018 4.170 0.003 0.000 0.241 734 I C 1.433 177.466 176.117 -0.140 0.000 1.075 734 I CA 1.412 62.602 61.300 -0.183 0.000 1.334 734 I CB -0.474 37.261 38.000 -0.442 0.000 1.040 734 I HN 0.091 nan 8.210 nan 0.000 0.405 735 G N 0.000 108.685 108.800 -0.192 0.000 5.446 735 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 735 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 735 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925