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 3hvd_1_H DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NXXXXXXXXX XXXXTISKNT STSRTHTSEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXSNSSTVA IDHSLXXXXX 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 GDTSTNGIKR DATA SEQUENCE ILIFSKKGYE I 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 0.000 174.694 174.700 -0.010 0.000 1.109 174 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 174 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 175 V N 3.826 123.732 119.914 -0.014 0.000 2.465 175 V HA 0.529 4.649 4.120 0.000 0.000 0.279 175 V C -2.156 173.925 176.094 -0.021 0.000 1.045 175 V CA -1.512 60.779 62.300 -0.015 0.000 0.938 175 V CB 0.931 32.744 31.823 -0.018 0.000 0.986 175 V HN 0.288 nan 8.190 nan 0.000 0.467 176 P HA 0.291 nan 4.420 nan 0.000 0.270 176 P C -0.814 176.471 177.300 -0.026 0.000 1.242 176 P CA 0.099 63.189 63.100 -0.016 0.000 0.768 176 P CB 0.277 31.972 31.700 -0.008 0.000 0.820 177 D N 2.314 122.697 120.400 -0.027 0.000 2.517 177 D HA 0.141 4.781 4.640 0.000 0.000 0.263 177 D C 0.975 177.266 176.300 -0.015 0.000 1.233 177 D CA -0.389 53.590 54.000 -0.035 0.000 0.849 177 D CB 0.358 41.124 40.800 -0.057 0.000 1.261 177 D HN 0.004 nan 8.370 nan 0.000 0.516 178 R N 0.398 120.896 120.500 -0.004 0.000 2.080 178 R HA -0.124 4.216 4.340 0.000 0.000 0.236 178 R C 1.108 177.422 176.300 0.024 0.000 1.137 178 R CA 2.060 58.165 56.100 0.008 0.000 0.943 178 R CB 0.043 30.351 30.300 0.012 0.000 0.846 178 R HN 0.368 nan 8.270 nan 0.000 0.431 179 D N -1.140 119.285 120.400 0.043 0.000 2.347 179 D HA -0.124 4.516 4.640 0.000 0.000 0.215 179 D C 0.359 176.744 176.300 0.141 0.000 0.976 179 D CA 0.251 54.306 54.000 0.092 0.000 0.884 179 D CB -0.199 40.669 40.800 0.113 0.000 0.915 179 D HN 0.081 nan 8.370 nan 0.000 0.526 180 N N 0.508 119.256 118.700 0.080 0.000 2.829 180 N HA -0.165 4.575 4.740 0.000 0.000 0.250 180 N C -0.411 175.187 175.510 0.147 0.000 1.090 180 N CA 1.071 54.164 53.050 0.073 0.000 0.781 180 N CB -1.278 37.243 38.487 0.057 0.000 1.124 180 N HN 0.557 nan 8.380 nan 0.000 0.559 181 D N -1.395 119.065 120.400 0.101 0.000 1.658 181 D HA 0.209 4.849 4.640 0.000 0.000 0.319 181 D C 1.731 177.900 176.300 -0.218 0.000 1.076 181 D CA 1.401 55.359 54.000 -0.071 0.000 0.860 181 D CB -0.838 39.810 40.800 -0.253 0.000 1.368 181 D HN 0.156 nan 8.370 nan 0.000 0.468 182 G N -1.350 107.230 108.800 -0.366 0.000 2.801 182 G HA2 0.269 4.229 3.960 0.000 0.000 0.213 182 G HA3 0.269 4.229 3.960 0.000 0.000 0.213 182 G C 0.508 175.150 174.900 -0.430 0.000 1.052 182 G CA -0.275 44.361 45.100 -0.773 0.000 0.868 182 G HN 0.316 nan 8.290 nan 0.000 0.589 183 I N 2.156 122.596 120.570 -0.217 0.000 2.396 183 I HA 0.311 4.481 4.170 0.000 0.000 0.292 183 I C -2.397 173.620 176.117 -0.167 0.000 0.999 183 I CA -2.283 58.901 61.300 -0.193 0.000 1.310 183 I CB 1.971 39.777 38.000 -0.325 0.000 1.404 183 I HN -0.158 nan 8.210 nan 0.000 0.496 184 P HA 0.087 nan 4.420 nan 0.000 0.271 184 P C -0.259 176.996 177.300 -0.076 0.000 1.218 184 P CA -0.139 62.910 63.100 -0.086 0.000 0.780 184 P CB 0.679 32.346 31.700 -0.055 0.000 0.901 185 D N 0.970 121.346 120.400 -0.040 0.000 2.137 185 D HA -0.200 4.440 4.640 0.000 0.000 0.189 185 D C 1.932 178.232 176.300 0.000 0.000 0.998 185 D CA 2.366 56.356 54.000 -0.017 0.000 0.839 185 D CB -1.064 39.735 40.800 -0.001 0.000 0.962 185 D HN 0.411 nan 8.370 nan 0.000 0.446 186 S N 0.740 116.446 115.700 0.010 0.000 2.372 186 S HA -0.203 4.267 4.470 0.000 0.000 0.227 186 S C 2.290 176.924 174.600 0.057 0.000 1.044 186 S CA 0.888 59.109 58.200 0.035 0.000 1.050 186 S CB -0.899 62.322 63.200 0.035 0.000 0.901 186 S HN 0.258 nan 8.310 nan 0.000 0.447 187 L N 1.530 122.769 121.223 0.028 0.000 1.990 187 L HA -0.200 4.140 4.340 0.000 0.000 0.213 187 L C 3.055 180.014 176.870 0.148 0.000 1.072 187 L CA 2.123 56.993 54.840 0.052 0.000 0.755 187 L CB -0.761 41.235 42.059 -0.105 0.000 0.889 187 L HN 0.466 nan 8.230 nan 0.000 0.432 188 E N -0.575 119.633 120.200 0.014 0.000 2.058 188 E HA -0.203 4.147 4.350 0.000 0.000 0.194 188 E C 2.182 178.913 176.600 0.218 0.000 0.997 188 E CA 1.472 57.981 56.400 0.181 0.000 0.801 188 E CB -0.135 29.597 29.700 0.052 0.000 0.746 188 E HN 0.320 nan 8.360 nan 0.000 0.450 189 V N 1.757 121.746 119.914 0.125 0.000 2.358 189 V HA -0.191 3.929 4.120 0.000 0.000 0.246 189 V C 2.149 178.307 176.094 0.106 0.000 1.047 189 V CA 1.597 63.957 62.300 0.100 0.000 1.035 189 V CB -0.371 31.492 31.823 0.067 0.000 0.658 189 V HN 0.185 nan 8.190 nan 0.000 0.452 190 E N 0.291 120.567 120.200 0.127 0.000 2.086 190 E HA 0.241 4.591 4.350 0.000 0.000 0.190 190 E C 1.194 177.874 176.600 0.134 0.000 0.975 190 E CA 1.107 57.580 56.400 0.122 0.000 0.813 190 E CB 0.147 29.925 29.700 0.129 0.000 0.768 190 E HN 0.610 nan 8.360 nan 0.000 0.457 191 G N 0.475 109.397 108.800 0.203 0.000 2.521 191 G HA2 0.168 4.128 3.960 0.000 0.000 0.589 191 G HA3 0.168 4.128 3.960 0.000 0.000 0.589 191 G C -1.116 173.982 174.900 0.330 0.000 1.501 191 G CA -0.434 44.758 45.100 0.154 0.000 0.887 191 G HN 0.160 nan 8.290 nan 0.000 0.654 192 Y N -1.697 118.692 120.300 0.149 0.000 2.900 192 Y HA 0.904 5.454 4.550 0.000 0.000 0.318 192 Y C -0.200 175.831 175.900 0.217 0.000 1.457 192 Y CA -0.714 57.504 58.100 0.197 0.000 1.082 192 Y CB 1.404 39.954 38.460 0.151 0.000 1.419 192 Y HN 1.331 nan 8.280 nan 0.000 0.459 193 T N 0.023 114.778 114.554 0.336 0.000 2.831 193 T HA 0.491 4.841 4.350 0.000 0.000 0.333 193 T C -2.381 172.468 174.700 0.248 0.000 1.684 193 T CA -0.614 61.622 62.100 0.228 0.000 1.049 193 T CB 1.205 70.115 68.868 0.070 0.000 1.518 193 T HN 0.797 nan 8.240 nan 0.000 0.491 194 V N 3.591 123.655 119.914 0.250 0.000 2.427 194 V HA 0.662 4.782 4.120 0.000 0.000 0.286 194 V C -0.495 175.664 176.094 0.108 0.000 1.034 194 V CA -0.384 62.010 62.300 0.156 0.000 0.893 194 V CB 1.593 33.467 31.823 0.084 0.000 0.982 194 V HN 0.876 nan 8.190 nan 0.000 0.452 195 D N 2.976 123.452 120.400 0.126 0.000 2.757 195 D HA 0.451 5.091 4.640 0.000 0.000 0.249 195 D C -0.683 175.725 176.300 0.181 0.000 1.168 195 D CA -0.290 53.800 54.000 0.150 0.000 0.870 195 D CB 2.274 43.190 40.800 0.193 0.000 1.411 195 D HN 0.484 nan 8.370 nan 0.000 0.525 196 V N 1.784 121.770 119.914 0.120 0.000 2.465 196 V HA 0.595 4.715 4.120 0.000 0.000 0.279 196 V C 0.458 176.656 176.094 0.174 0.000 1.045 196 V CA -0.097 62.259 62.300 0.094 0.000 0.938 196 V CB 1.479 33.314 31.823 0.021 0.000 0.986 196 V HN 0.496 nan 8.190 nan 0.000 0.467 197 K N 3.175 123.737 120.400 0.269 0.000 4.259 197 K HA 0.301 4.621 4.320 0.000 0.000 0.182 197 K C 0.287 176.989 176.600 0.168 0.000 1.151 197 K CA -0.243 56.202 56.287 0.263 0.000 1.809 197 K CB -0.042 32.705 32.500 0.411 0.000 2.506 197 K HN 0.637 nan 8.250 nan 0.000 0.516 198 N N 2.041 120.859 118.700 0.197 0.000 2.819 198 N HA 0.002 4.742 4.740 0.000 0.000 0.284 198 N C -0.950 174.598 175.510 0.064 0.000 1.196 198 N CA 0.463 53.580 53.050 0.111 0.000 1.114 198 N CB -0.174 38.378 38.487 0.109 0.000 1.437 198 N HN 0.248 nan 8.380 nan 0.000 0.518 199 K N -0.005 120.416 120.400 0.035 0.000 3.048 199 K HA -0.252 4.068 4.320 0.000 0.000 0.274 199 K C -0.839 175.731 176.600 -0.050 0.000 1.098 199 K CA 0.830 57.115 56.287 -0.003 0.000 0.807 199 K CB -1.117 31.382 32.500 -0.000 0.000 1.217 199 K HN 0.626 nan 8.250 nan 0.000 0.477 200 R N -0.430 120.014 120.500 -0.094 0.000 2.628 200 R HA 0.380 4.720 4.340 0.000 0.000 0.288 200 R C -0.359 175.648 176.300 -0.488 0.000 0.980 200 R CA -0.319 55.611 56.100 -0.284 0.000 0.891 200 R CB 1.732 31.824 30.300 -0.347 0.000 1.188 200 R HN 0.209 nan 8.270 nan 0.000 0.450 201 T N -0.495 113.786 114.554 -0.455 0.000 2.897 201 T HA 0.524 4.874 4.350 0.000 0.000 0.294 201 T C -0.412 173.956 174.700 -0.553 0.000 1.004 201 T CA -0.217 61.675 62.100 -0.346 0.000 1.106 201 T CB 0.423 69.186 68.868 -0.176 0.000 0.949 201 T HN 0.254 nan 8.240 nan 0.000 0.520 202 F N 2.439 122.424 119.950 0.058 0.000 2.539 202 F HA 0.412 4.939 4.527 0.000 0.000 0.328 202 F C -0.268 175.586 175.800 0.089 0.000 1.148 202 F CA -1.530 56.516 58.000 0.076 0.000 0.940 202 F CB 1.863 40.908 39.000 0.075 0.000 1.194 202 F HN 0.478 nan 8.300 nan 0.000 0.438 203 L N 3.796 125.184 121.223 0.275 0.000 2.395 203 L HA 0.350 4.690 4.340 0.000 0.000 0.268 203 L C 0.263 177.265 176.870 0.220 0.000 1.223 203 L CA 0.331 55.310 54.840 0.232 0.000 1.093 203 L CB -0.664 41.531 42.059 0.227 0.000 1.349 203 L HN 0.508 nan 8.230 nan 0.000 0.427 204 S N 4.939 120.764 115.700 0.208 0.000 2.616 204 S HA 0.670 5.140 4.470 0.000 0.000 0.277 204 S C -2.429 172.295 174.600 0.206 0.000 1.234 204 S CA -1.274 57.037 58.200 0.186 0.000 1.028 204 S CB 0.875 64.200 63.200 0.208 0.000 0.988 204 S HN 0.430 nan 8.310 nan 0.000 0.522 205 P HA 0.088 nan 4.420 nan 0.000 0.274 205 P C -0.730 176.764 177.300 0.323 0.000 1.237 205 P CA -0.514 62.748 63.100 0.270 0.000 0.793 205 P CB 0.302 32.122 31.700 0.200 0.000 0.977 206 W N 4.065 125.458 121.300 0.155 0.000 2.308 206 W HA 0.237 4.897 4.660 0.000 0.000 0.324 206 W C -1.104 175.558 176.519 0.239 0.000 1.387 206 W CA 0.272 57.727 57.345 0.184 0.000 1.250 206 W CB 0.150 29.660 29.460 0.083 0.000 1.257 206 W HN 0.247 nan 8.180 nan 0.000 0.554 207 I N 6.250 126.621 120.570 -0.331 0.000 2.495 207 I HA -0.038 4.132 4.170 0.000 0.000 0.277 207 I C 1.210 176.915 176.117 -0.686 0.000 1.045 207 I CA -0.321 60.726 61.300 -0.421 0.000 1.135 207 I CB 1.536 39.288 38.000 -0.414 0.000 1.241 207 I HN 0.361 nan 8.210 nan 0.000 0.469 208 S N 3.602 119.038 115.700 -0.440 0.000 2.381 208 S HA -0.238 4.232 4.470 0.000 0.000 0.230 208 S C 1.797 176.259 174.600 -0.230 0.000 1.052 208 S CA 1.966 60.033 58.200 -0.222 0.000 1.068 208 S CB -0.269 62.958 63.200 0.045 0.000 0.918 208 S HN 0.690 nan 8.310 nan 0.000 0.448 209 N N 1.720 120.288 118.700 -0.220 0.000 2.007 209 N HA -0.101 4.639 4.740 0.000 0.000 0.197 209 N C 1.812 177.176 175.510 -0.244 0.000 1.050 209 N CA 1.721 54.660 53.050 -0.185 0.000 0.856 209 N CB -0.741 37.646 38.487 -0.166 0.000 1.050 209 N HN 0.461 nan 8.380 nan 0.000 0.423 210 I N 0.324 120.660 120.570 -0.389 0.000 2.185 210 I HA -0.161 4.009 4.170 0.000 0.000 0.235 210 I C 1.993 177.868 176.117 -0.402 0.000 1.069 210 I CA 1.153 62.200 61.300 -0.423 0.000 1.354 210 I CB -0.819 36.815 38.000 -0.609 0.000 1.093 210 I HN 0.127 nan 8.210 nan 0.000 0.411 211 H N 0.261 119.053 119.070 -0.463 0.000 2.456 211 H HA -0.134 4.422 4.556 0.000 0.000 0.296 211 H C 2.107 177.219 175.328 -0.359 0.000 1.079 211 H CA 1.107 56.830 56.048 -0.541 0.000 1.322 211 H CB 0.022 29.138 29.762 -1.077 0.000 1.388 211 H HN 0.402 nan 8.280 nan 0.000 0.538 212 E N 1.158 121.228 120.200 -0.216 0.000 2.072 212 E HA -0.139 4.211 4.350 0.000 0.000 0.191 212 E C 1.703 178.342 176.600 0.064 0.000 0.985 212 E CA 0.856 57.315 56.400 0.098 0.000 0.801 212 E CB 0.222 29.994 29.700 0.120 0.000 0.750 212 E HN 0.438 nan 8.360 nan 0.000 0.452 213 K N 0.375 120.768 120.400 -0.011 0.000 2.097 213 K HA -0.111 4.209 4.320 0.000 0.000 0.205 213 K C 1.949 178.557 176.600 0.014 0.000 1.050 213 K CA 1.188 57.474 56.287 -0.003 0.000 0.938 213 K CB 0.004 32.484 32.500 -0.034 0.000 0.718 213 K HN 0.005 nan 8.250 nan 0.000 0.442 214 K N -0.154 120.255 120.400 0.015 0.000 2.439 214 K HA -0.004 4.316 4.320 0.000 0.000 0.197 214 K C 0.946 177.582 176.600 0.059 0.000 1.041 214 K CA 0.681 56.990 56.287 0.036 0.000 0.970 214 K CB 0.106 32.635 32.500 0.048 0.000 0.773 214 K HN 0.354 nan 8.250 nan 0.000 0.479 215 G N 1.926 110.777 108.800 0.086 0.000 2.176 215 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 215 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 215 G C 0.104 175.066 174.900 0.103 0.000 1.024 215 G CA -0.061 45.097 45.100 0.096 0.000 0.755 215 G HN 0.130 nan 8.290 nan 0.000 0.507 216 L N -0.306 121.010 121.223 0.155 0.000 2.475 216 L HA 0.469 4.809 4.340 0.000 0.000 0.250 216 L C 1.059 177.984 176.870 0.092 0.000 1.224 216 L CA -0.152 54.764 54.840 0.126 0.000 0.821 216 L CB 0.155 42.307 42.059 0.156 0.000 1.141 216 L HN 0.142 nan 8.230 nan 0.000 0.494 217 T N 0.148 114.604 114.554 -0.163 0.000 2.837 217 T HA 0.184 4.534 4.350 0.000 0.000 0.285 217 T C -0.026 174.217 174.700 -0.762 0.000 0.984 217 T CA -0.599 61.224 62.100 -0.462 0.000 1.049 217 T CB 1.276 69.778 68.868 -0.610 0.000 0.947 217 T HN 0.386 nan 8.240 nan 0.000 0.472 218 K N 3.358 123.212 120.400 -0.909 0.000 2.219 218 K HA 0.224 4.544 4.320 0.000 0.000 0.280 218 K C -0.888 175.261 176.600 -0.752 0.000 1.104 218 K CA -0.354 55.290 56.287 -1.071 0.000 0.925 218 K CB -0.061 31.533 32.500 -1.510 0.000 1.261 218 K HN 0.446 nan 8.250 nan 0.000 0.445 219 Y N 2.594 122.517 120.300 -0.629 0.000 2.295 219 Y HA 0.326 4.876 4.550 0.000 0.000 0.331 219 Y C 0.219 175.692 175.900 -0.712 0.000 1.311 219 Y CA -0.318 57.293 58.100 -0.815 0.000 1.430 219 Y CB 0.850 38.598 38.460 -1.186 0.000 1.339 219 Y HN 0.419 nan 8.280 nan 0.000 0.552 220 K N 0.525 120.772 120.400 -0.256 0.000 2.578 220 K HA 0.409 4.729 4.320 0.000 0.000 0.263 220 K C -1.596 175.072 176.600 0.114 0.000 0.973 220 K CA -0.243 56.055 56.287 0.018 0.000 0.909 220 K CB 0.856 33.357 32.500 0.001 0.000 1.326 220 K HN 0.821 nan 8.250 nan 0.000 0.440 221 S N 0.639 116.471 115.700 0.220 0.000 2.851 221 S HA 0.489 4.959 4.470 0.000 0.000 0.313 221 S C -0.789 173.881 174.600 0.116 0.000 1.163 221 S CA -0.880 57.410 58.200 0.150 0.000 0.850 221 S CB 1.507 64.797 63.200 0.149 0.000 1.245 221 S HN 0.383 nan 8.310 nan 0.000 0.558 222 S N 2.325 118.076 115.700 0.086 0.000 2.430 222 S HA 0.408 4.878 4.470 0.000 0.000 0.289 222 S C -1.831 172.802 174.600 0.055 0.000 1.143 222 S CA -1.919 56.322 58.200 0.068 0.000 1.067 222 S CB 0.616 63.854 63.200 0.064 0.000 0.964 222 S HN 0.529 nan 8.310 nan 0.000 0.485 223 P HA 0.026 nan 4.420 nan 0.000 0.239 223 P C 0.068 177.388 177.300 0.034 0.000 1.184 223 P CA 0.713 63.830 63.100 0.027 0.000 0.760 223 P CB 0.067 31.781 31.700 0.024 0.000 0.884 224 E N -0.594 119.634 120.200 0.046 0.000 2.676 224 E HA 0.172 4.522 4.350 0.000 0.000 0.222 224 E C 0.000 176.644 176.600 0.073 0.000 0.968 224 E CA -0.108 56.323 56.400 0.051 0.000 1.090 224 E CB 0.587 30.311 29.700 0.040 0.000 1.066 224 E HN 0.246 nan 8.360 nan 0.000 0.496 225 K N 0.375 120.827 120.400 0.087 0.000 2.535 225 K HA 0.111 4.431 4.320 0.000 0.000 0.253 225 K C -0.560 176.139 176.600 0.165 0.000 0.953 225 K CA -0.553 55.809 56.287 0.124 0.000 0.863 225 K CB 1.391 33.952 32.500 0.101 0.000 1.111 225 K HN 0.028 nan 8.250 nan 0.000 0.431 226 W N 3.008 124.318 121.300 0.016 0.000 2.325 226 W HA -0.163 4.497 4.660 0.000 0.000 0.299 226 W C 0.613 177.161 176.519 0.049 0.000 1.215 226 W CA 1.449 58.807 57.345 0.022 0.000 1.244 226 W CB 0.425 29.888 29.460 0.006 0.000 1.140 226 W HN 0.382 nan 8.180 nan 0.000 0.523 227 S N -0.659 115.184 115.700 0.239 0.000 2.745 227 S HA 0.242 4.712 4.470 0.000 0.000 0.283 227 S C 0.684 175.352 174.600 0.113 0.000 1.170 227 S CA -0.124 58.137 58.200 0.101 0.000 1.119 227 S CB 0.905 64.221 63.200 0.193 0.000 1.035 227 S HN 0.048 nan 8.310 nan 0.000 0.483 228 T N 3.684 118.282 114.554 0.074 0.000 2.760 228 T HA -0.149 4.201 4.350 0.000 0.000 0.269 228 T C 1.799 176.553 174.700 0.090 0.000 1.047 228 T CA 1.876 64.025 62.100 0.082 0.000 1.139 228 T CB -0.226 68.688 68.868 0.078 0.000 0.855 228 T HN 0.770 nan 8.240 nan 0.000 0.471 229 A N 0.155 123.036 122.820 0.102 0.000 2.251 229 A HA 0.435 4.755 4.320 0.000 0.000 0.209 229 A C 1.444 179.093 177.584 0.108 0.000 1.187 229 A CA 0.684 52.786 52.037 0.108 0.000 0.823 229 A CB -0.183 18.899 19.000 0.135 0.000 0.846 229 A HN 0.290 nan 8.150 nan 0.000 0.486 230 S N -0.095 115.675 115.700 0.117 0.000 3.482 230 S HA -0.159 4.311 4.470 0.000 0.000 0.294 230 S C -0.130 174.547 174.600 0.128 0.000 1.244 230 S CA 1.032 59.299 58.200 0.113 0.000 0.911 230 S CB -1.826 61.419 63.200 0.076 0.000 1.070 230 S HN 1.027 nan 8.310 nan 0.000 0.614 231 D N 0.195 120.692 120.400 0.162 0.000 2.487 231 D HA 0.567 5.207 4.640 0.000 0.000 0.262 231 D C -1.885 174.458 176.300 0.072 0.000 1.130 231 D CA -1.971 52.125 54.000 0.160 0.000 1.038 231 D CB 0.269 41.243 40.800 0.289 0.000 1.142 231 D HN 0.077 nan 8.370 nan 0.000 0.575 232 P HA 0.045 nan 4.420 nan 0.000 0.256 232 P C -0.943 176.166 177.300 -0.319 0.000 1.335 232 P CA 0.193 63.089 63.100 -0.342 0.000 0.808 232 P CB -0.446 30.776 31.700 -0.797 0.000 1.305 233 Y N 0.031 120.446 120.300 0.190 0.000 2.338 233 Y HA 0.264 4.814 4.550 0.000 0.000 0.333 233 Y C 1.131 176.844 175.900 -0.312 0.000 0.968 233 Y CA -1.208 56.900 58.100 0.012 0.000 1.123 233 Y CB 1.452 39.919 38.460 0.011 0.000 1.165 233 Y HN -0.153 nan 8.280 nan 0.000 0.452 234 S N 0.745 115.999 115.700 -0.743 0.000 2.572 234 S HA -0.002 4.468 4.470 0.000 0.000 0.279 234 S C 0.642 174.983 174.600 -0.433 0.000 1.341 234 S CA -0.579 56.913 58.200 -1.180 0.000 1.043 234 S CB 0.792 62.993 63.200 -1.665 0.000 0.887 234 S HN 0.693 nan 8.310 nan 0.000 0.516 235 D N 0.795 120.999 120.400 -0.326 0.000 2.271 235 D HA -0.099 4.541 4.640 0.000 0.000 0.207 235 D C 1.065 177.299 176.300 -0.110 0.000 0.983 235 D CA 1.061 54.971 54.000 -0.150 0.000 0.878 235 D CB -0.274 40.485 40.800 -0.068 0.000 0.920 235 D HN 0.665 nan 8.370 nan 0.000 0.479 236 F N 1.499 121.294 119.950 -0.259 0.000 2.123 236 F HA -0.001 4.526 4.527 0.000 0.000 0.289 236 F C 2.204 177.922 175.800 -0.137 0.000 1.099 236 F CA 0.942 58.843 58.000 -0.165 0.000 1.234 236 F CB -0.102 38.828 39.000 -0.117 0.000 1.034 236 F HN -0.209 nan 8.300 nan 0.000 0.479 237 E N 0.628 120.776 120.200 -0.087 0.000 2.065 237 E HA -0.286 4.065 4.350 0.000 0.000 0.201 237 E C 2.112 178.514 176.600 -0.330 0.000 1.016 237 E CA 1.925 58.206 56.400 -0.199 0.000 0.818 237 E CB -0.193 29.508 29.700 0.001 0.000 0.749 237 E HN 0.416 nan 8.360 nan 0.000 0.453 238 K N 0.207 120.451 120.400 -0.261 0.000 1.969 238 K HA -0.205 4.115 4.320 0.000 0.000 0.223 238 K C 2.394 178.781 176.600 -0.355 0.000 1.048 238 K CA 2.025 58.143 56.287 -0.281 0.000 0.983 238 K CB -0.780 31.589 32.500 -0.219 0.000 0.738 238 K HN 0.164 nan 8.250 nan 0.000 0.446 239 V N -1.036 118.615 119.914 -0.438 0.000 2.453 239 V HA -0.238 3.882 4.120 0.000 0.000 0.252 239 V C 2.124 177.995 176.094 -0.372 0.000 1.068 239 V CA 2.499 64.480 62.300 -0.532 0.000 1.070 239 V CB -1.010 30.397 31.823 -0.694 0.000 0.664 239 V HN 0.407 nan 8.190 nan 0.000 0.461 240 T N -0.763 113.498 114.554 -0.488 0.000 3.043 240 T HA 0.320 4.670 4.350 0.000 0.000 0.263 240 T C 1.523 175.976 174.700 -0.412 0.000 1.094 240 T CA 1.632 63.418 62.100 -0.523 0.000 1.127 240 T CB -0.382 67.886 68.868 -1.000 0.000 0.905 240 T HN 1.413 nan 8.240 nan 0.000 0.490 241 G N 1.434 109.989 108.800 -0.409 0.000 2.175 241 G HA2 -0.228 3.733 3.960 0.000 0.000 0.244 241 G HA3 -0.228 3.733 3.960 0.000 0.000 0.244 241 G C 0.398 174.995 174.900 -0.504 0.000 0.982 241 G CA -0.022 44.860 45.100 -0.363 0.000 0.641 241 G HN 0.524 nan 8.290 nan 0.000 0.527 242 R N 0.371 120.467 120.500 -0.672 0.000 3.688 242 R HA 0.620 4.960 4.340 0.000 0.000 0.194 242 R C 0.190 175.793 176.300 -1.163 0.000 1.677 242 R CA 0.409 55.791 56.100 -1.198 0.000 1.351 242 R CB -0.195 29.452 30.300 -1.089 0.000 1.338 242 R HN 0.537 nan 8.270 nan 0.000 0.731 243 I N -0.798 119.286 120.570 -0.810 0.000 3.149 243 I HA 0.106 4.276 4.170 0.000 0.000 0.310 243 I C -1.268 174.727 176.117 -0.204 0.000 1.343 243 I CA -1.047 60.031 61.300 -0.370 0.000 0.955 243 I CB 2.448 40.236 38.000 -0.353 0.000 1.309 243 I HN 0.143 nan 8.210 nan 0.000 0.478 244 D N 4.188 124.547 120.400 -0.067 0.000 2.412 244 D HA 0.009 4.649 4.640 0.000 0.000 0.257 244 D C 0.685 176.943 176.300 -0.069 0.000 1.217 244 D CA 0.303 54.310 54.000 0.011 0.000 0.897 244 D CB 0.993 41.870 40.800 0.128 0.000 1.132 244 D HN 0.274 nan 8.370 nan 0.000 0.493 245 K N 3.198 123.577 120.400 -0.035 0.000 2.519 245 K HA -0.067 4.253 4.320 0.000 0.000 0.196 245 K C 0.899 177.468 176.600 -0.051 0.000 1.041 245 K CA 0.378 56.629 56.287 -0.060 0.000 0.954 245 K CB 0.008 32.487 32.500 -0.034 0.000 0.774 245 K HN 0.496 nan 8.250 nan 0.000 0.480 246 N N 0.497 119.184 118.700 -0.020 0.000 2.424 246 N HA -0.038 4.702 4.740 0.000 0.000 0.178 246 N C 0.088 175.569 175.510 -0.048 0.000 1.060 246 N CA 0.098 53.134 53.050 -0.022 0.000 0.901 246 N CB 0.372 38.864 38.487 0.009 0.000 0.979 246 N HN -0.111 nan 8.380 nan 0.000 0.451 247 V N 2.315 122.175 119.914 -0.090 0.000 2.557 247 V HA -0.062 4.058 4.120 0.000 0.000 0.301 247 V C 0.825 176.850 176.094 -0.114 0.000 1.026 247 V CA 0.106 62.324 62.300 -0.137 0.000 1.137 247 V CB 0.500 32.116 31.823 -0.345 0.000 0.917 247 V HN 0.117 nan 8.190 nan 0.000 0.484 248 S N 7.426 123.073 115.700 -0.089 0.000 2.560 248 S HA 0.082 4.552 4.470 0.000 0.000 0.284 248 S C -1.155 173.403 174.600 -0.071 0.000 1.327 248 S CA -0.636 57.517 58.200 -0.078 0.000 1.055 248 S CB 0.915 64.066 63.200 -0.081 0.000 0.868 248 S HN 0.667 nan 8.310 nan 0.000 0.506 249 P HA -0.240 nan 4.420 nan 0.000 0.216 249 P C 1.669 178.956 177.300 -0.022 0.000 1.167 249 P CA 1.313 64.390 63.100 -0.040 0.000 0.914 249 P CB -0.047 31.636 31.700 -0.028 0.000 0.793 250 E N -0.112 120.071 120.200 -0.028 0.000 2.331 250 E HA -0.157 4.193 4.350 0.000 0.000 0.199 250 E C 1.405 178.001 176.600 -0.006 0.000 1.008 250 E CA 1.693 58.078 56.400 -0.025 0.000 0.843 250 E CB -0.971 28.684 29.700 -0.074 0.000 0.761 250 E HN 0.212 nan 8.360 nan 0.000 0.507 251 A N 1.073 123.881 122.820 -0.019 0.000 2.345 251 A HA 0.144 4.464 4.320 0.000 0.000 0.225 251 A C 1.638 179.213 177.584 -0.014 0.000 1.243 251 A CA -0.335 51.703 52.037 0.003 0.000 0.875 251 A CB 0.007 19.006 19.000 -0.001 0.000 0.929 251 A HN -0.049 nan 8.150 nan 0.000 0.502 252 R N 0.037 120.519 120.500 -0.029 0.000 2.276 252 R HA 0.014 4.354 4.340 0.000 0.000 0.203 252 R C 0.231 176.472 176.300 -0.098 0.000 1.017 252 R CA 0.249 56.295 56.100 -0.091 0.000 1.010 252 R CB -0.606 29.639 30.300 -0.091 0.000 0.900 252 R HN 0.639 nan 8.270 nan 0.000 0.469 253 H N 2.277 121.308 119.070 -0.065 0.000 2.690 253 H HA 0.123 4.679 4.556 0.000 0.000 0.314 253 H C -1.783 173.510 175.328 -0.058 0.000 1.069 253 H CA -2.119 53.913 56.048 -0.026 0.000 1.436 253 H CB 1.843 31.662 29.762 0.096 0.000 1.462 253 H HN -0.208 nan 8.280 nan 0.000 0.511 254 P HA -0.052 nan 4.420 nan 0.000 0.228 254 P C 1.192 178.587 177.300 0.158 0.000 1.151 254 P CA 0.838 63.937 63.100 -0.002 0.000 0.770 254 P CB 0.257 31.905 31.700 -0.086 0.000 0.786 255 L N -2.375 119.086 121.223 0.396 0.000 2.554 255 L HA 0.106 4.446 4.340 0.000 0.000 0.225 255 L C 0.464 177.410 176.870 0.126 0.000 1.104 255 L CA 0.039 55.026 54.840 0.245 0.000 0.866 255 L CB 0.173 42.383 42.059 0.251 0.000 1.047 255 L HN -0.251 nan 8.230 nan 0.000 0.468 256 V N 1.067 121.063 119.914 0.136 0.000 2.407 256 V HA 0.451 4.571 4.120 0.000 0.000 0.278 256 V C 0.577 176.739 176.094 0.114 0.000 1.037 256 V CA -0.781 61.551 62.300 0.054 0.000 0.900 256 V CB 1.291 33.111 31.823 -0.006 0.000 0.983 256 V HN 0.185 nan 8.190 nan 0.000 0.459 257 A N 4.319 127.229 122.820 0.151 0.000 2.440 257 A HA 0.700 5.020 4.320 0.000 0.000 0.251 257 A C 0.509 178.294 177.584 0.335 0.000 1.089 257 A CA 0.092 52.286 52.037 0.261 0.000 0.779 257 A CB 0.472 19.639 19.000 0.278 0.000 1.022 257 A HN 1.331 nan 8.150 nan 0.000 0.492 258 A N 2.823 125.887 122.820 0.407 0.000 2.511 258 A HA 0.648 4.969 4.320 0.000 0.000 0.340 258 A C -0.529 177.426 177.584 0.618 0.000 1.396 258 A CA -0.468 51.819 52.037 0.417 0.000 0.887 258 A CB -0.445 18.824 19.000 0.447 0.000 1.145 258 A HN 1.439 nan 8.150 nan 0.000 0.497 259 Y N 0.312 120.704 120.300 0.152 0.000 2.597 259 Y HA 0.841 5.391 4.550 0.000 0.000 0.340 259 Y C -3.396 172.303 175.900 -0.335 0.000 1.097 259 Y CA -3.081 54.941 58.100 -0.129 0.000 1.037 259 Y CB 1.253 39.706 38.460 -0.011 0.000 1.305 259 Y HN 0.285 nan 8.280 nan 0.000 0.463 260 P HA 0.450 nan 4.420 nan 0.000 0.281 260 P C -0.874 176.117 177.300 -0.516 0.000 1.249 260 P CA -0.267 62.386 63.100 -0.745 0.000 0.810 260 P CB 1.483 32.468 31.700 -1.191 0.000 1.008 261 I N 1.805 122.137 120.570 -0.397 0.000 2.563 261 I HA 0.211 4.381 4.170 0.000 0.000 0.276 261 I C -0.821 175.265 176.117 -0.052 0.000 1.074 261 I CA -0.718 60.506 61.300 -0.127 0.000 1.124 261 I CB 1.401 39.339 38.000 -0.104 0.000 1.225 261 I HN -0.079 nan 8.210 nan 0.000 0.482 262 V N 5.625 125.552 119.914 0.023 0.000 2.370 262 V HA 0.374 4.494 4.120 0.000 0.000 0.279 262 V C -0.281 175.945 176.094 0.220 0.000 1.029 262 V CA -0.384 61.953 62.300 0.062 0.000 0.870 262 V CB 1.203 33.064 31.823 0.063 0.000 0.984 262 V HN 0.763 nan 8.190 nan 0.000 0.451 263 H N 2.388 121.523 119.070 0.109 0.000 2.855 263 H HA 0.838 5.394 4.556 0.000 0.000 0.363 263 H C -1.185 174.211 175.328 0.113 0.000 1.185 263 H CA -1.207 54.910 56.048 0.115 0.000 1.174 263 H CB 1.715 31.517 29.762 0.067 0.000 1.857 263 H HN 0.272 nan 8.280 nan 0.000 0.565 264 V N 1.342 121.321 119.914 0.108 0.000 2.439 264 V HA 0.172 4.292 4.120 0.000 0.000 0.282 264 V C -0.404 175.699 176.094 0.015 0.000 1.039 264 V CA -0.391 61.874 62.300 -0.058 0.000 0.913 264 V CB 1.138 32.900 31.823 -0.102 0.000 0.983 264 V HN 0.904 nan 8.190 nan 0.000 0.460 265 D N 4.608 124.976 120.400 -0.053 0.000 2.349 265 D HA 0.382 5.022 4.640 0.000 0.000 0.232 265 D C -0.377 175.915 176.300 -0.013 0.000 1.071 265 D CA -0.364 53.664 54.000 0.046 0.000 0.832 265 D CB 1.291 42.176 40.800 0.141 0.000 1.086 265 D HN 0.502 nan 8.370 nan 0.000 0.504 266 M N 3.843 123.443 119.600 0.001 0.000 2.157 266 M HA 0.268 4.748 4.480 0.000 0.000 0.354 266 M C 0.247 176.539 176.300 -0.014 0.000 1.170 266 M CA -0.163 55.123 55.300 -0.024 0.000 1.060 266 M CB 1.162 33.752 32.600 -0.016 0.000 1.615 266 M HN 0.444 nan 8.290 nan 0.000 0.460 267 E N 2.468 122.648 120.200 -0.034 0.000 2.140 267 E HA 0.007 4.357 4.350 0.000 0.000 0.191 267 E C -0.668 175.916 176.600 -0.027 0.000 0.973 267 E CA 0.589 56.969 56.400 -0.035 0.000 0.829 267 E CB 0.407 30.072 29.700 -0.059 0.000 0.781 267 E HN 0.808 nan 8.360 nan 0.000 0.466 268 N N -0.387 118.293 118.700 -0.032 0.000 2.745 268 N HA 0.305 5.045 4.740 0.000 0.000 0.256 268 N C -1.435 174.050 175.510 -0.041 0.000 1.268 268 N CA -0.571 52.459 53.050 -0.033 0.000 0.887 268 N CB 0.805 39.270 38.487 -0.037 0.000 1.575 268 N HN -0.146 nan 8.380 nan 0.000 0.496 269 I N 0.046 120.585 120.570 -0.052 0.000 2.646 269 I HA 0.534 4.704 4.170 0.000 0.000 0.299 269 I C -0.498 175.566 176.117 -0.089 0.000 1.036 269 I CA -1.039 60.222 61.300 -0.065 0.000 1.074 269 I CB 1.995 39.953 38.000 -0.071 0.000 1.258 269 I HN 0.408 nan 8.210 nan 0.000 0.430 270 I N 5.725 126.251 120.570 -0.074 0.000 2.411 270 I HA 0.389 4.559 4.170 0.000 0.000 0.284 270 I C -0.695 175.385 176.117 -0.061 0.000 1.012 270 I CA -0.348 60.907 61.300 -0.075 0.000 1.119 270 I CB 1.594 39.565 38.000 -0.049 0.000 1.261 270 I HN 0.307 nan 8.210 nan 0.000 0.448 271 L N 6.077 127.249 121.223 -0.085 0.000 2.331 271 L HA 0.695 5.035 4.340 0.000 0.000 0.275 271 L C -0.170 176.702 176.870 0.005 0.000 1.022 271 L CA -0.228 54.599 54.840 -0.021 0.000 0.812 271 L CB 1.989 44.035 42.059 -0.022 0.000 1.257 271 L HN 0.699 nan 8.230 nan 0.000 0.435 272 S N 0.235 115.962 115.700 0.046 0.000 2.595 272 S HA 0.390 4.860 4.470 0.000 0.000 0.270 272 S C -1.370 173.246 174.600 0.026 0.000 1.145 272 S CA -1.282 56.932 58.200 0.023 0.000 0.825 272 S CB 1.560 64.764 63.200 0.006 0.000 1.107 272 S HN 0.593 nan 8.310 nan 0.000 0.461 273 K N 0.967 121.365 120.400 -0.002 0.000 2.098 273 K HA 0.473 4.793 4.320 0.000 0.000 0.261 273 K C -0.263 176.334 176.600 -0.004 0.000 0.987 273 K CA -0.781 55.497 56.287 -0.015 0.000 0.916 273 K CB 0.662 33.133 32.500 -0.047 0.000 1.039 273 K HN 0.644 nan 8.250 nan 0.000 0.455 289 I N 0.692 121.212 120.570 -0.084 0.000 2.846 289 I HA 0.810 4.980 4.170 0.000 0.000 0.307 289 I C -1.003 175.010 176.117 -0.173 0.000 1.053 289 I CA -0.676 60.532 61.300 -0.154 0.000 1.050 289 I CB 2.057 39.879 38.000 -0.297 0.000 1.239 289 I HN 0.959 nan 8.210 nan 0.000 0.439 290 S N 5.593 121.190 115.700 -0.173 0.000 2.592 290 S HA 0.545 5.015 4.470 0.000 0.000 0.275 290 S C -1.542 172.985 174.600 -0.121 0.000 1.169 290 S CA -0.744 57.371 58.200 -0.141 0.000 0.958 290 S CB 1.016 64.166 63.200 -0.084 0.000 1.095 290 S HN 0.537 nan 8.310 nan 0.000 0.471 291 K N 2.481 122.810 120.400 -0.118 0.000 2.444 291 K HA 0.513 4.833 4.320 0.000 0.000 0.252 291 K C -0.887 175.696 176.600 -0.028 0.000 0.993 291 K CA -0.988 55.267 56.287 -0.054 0.000 0.847 291 K CB 1.155 33.640 32.500 -0.025 0.000 1.340 291 K HN 0.620 nan 8.250 nan 0.000 0.446 292 N N 1.001 119.701 118.700 -0.001 0.000 2.503 292 N HA 0.274 5.014 4.740 0.000 0.000 0.267 292 N C -0.599 174.926 175.510 0.024 0.000 1.214 292 N CA 0.139 53.191 53.050 0.004 0.000 0.959 292 N CB 0.899 39.390 38.487 0.006 0.000 1.142 292 N HN 0.550 nan 8.380 nan 0.000 0.455 293 T N -2.791 111.773 114.554 0.018 0.000 2.921 293 T HA 0.504 4.854 4.350 0.000 0.000 0.297 293 T C -0.425 174.293 174.700 0.031 0.000 1.013 293 T CA -1.039 61.081 62.100 0.033 0.000 0.990 293 T CB 0.771 69.654 68.868 0.025 0.000 1.023 293 T HN 0.314 nan 8.240 nan 0.000 0.447 294 S N 2.392 118.118 115.700 0.043 0.000 2.422 294 S HA 0.576 5.046 4.470 0.000 0.000 0.298 294 S C -0.108 174.521 174.600 0.047 0.000 1.118 294 S CA -0.577 57.648 58.200 0.042 0.000 1.083 294 S CB 0.540 63.766 63.200 0.043 0.000 0.971 294 S HN 0.788 nan 8.310 nan 0.000 0.478 295 T N 3.421 118.010 114.554 0.059 0.000 2.867 295 T HA 0.688 5.038 4.350 0.000 0.000 0.282 295 T C -0.087 174.656 174.700 0.073 0.000 1.000 295 T CA -0.671 61.471 62.100 0.070 0.000 1.042 295 T CB 1.306 70.232 68.868 0.097 0.000 0.973 295 T HN 0.918 nan 8.240 nan 0.000 0.465 296 S N 2.335 118.056 115.700 0.035 0.000 2.549 296 S HA 0.623 5.093 4.470 0.000 0.000 0.280 296 S C -0.673 173.873 174.600 -0.090 0.000 1.109 296 S CA -1.180 57.014 58.200 -0.009 0.000 0.905 296 S CB 1.762 64.956 63.200 -0.010 0.000 1.081 296 S HN 0.661 nan 8.310 nan 0.000 0.477 297 R N 1.058 121.424 120.500 -0.224 0.000 2.490 297 R HA 0.480 4.820 4.340 0.000 0.000 0.280 297 R C 0.222 176.441 176.300 -0.136 0.000 1.077 297 R CA 0.231 56.130 56.100 -0.334 0.000 1.065 297 R CB 0.518 30.471 30.300 -0.579 0.000 1.003 297 R HN 0.938 nan 8.270 nan 0.000 0.470 298 T N 0.089 114.599 114.554 -0.073 0.000 2.927 298 T HA 0.416 4.766 4.350 0.000 0.000 0.286 298 T C -1.004 173.746 174.700 0.085 0.000 1.040 298 T CA -0.777 61.324 62.100 0.002 0.000 1.010 298 T CB 1.687 70.556 68.868 0.002 0.000 1.177 298 T HN 0.796 nan 8.240 nan 0.000 0.546 299 H N -0.293 118.756 119.070 -0.034 0.000 3.155 299 H HA 0.498 5.054 4.556 0.000 0.000 0.328 299 H C -0.972 174.346 175.328 -0.017 0.000 1.059 299 H CA -0.098 55.936 56.048 -0.023 0.000 1.378 299 H CB 1.328 31.072 29.762 -0.031 0.000 1.998 299 H HN 1.117 nan 8.280 nan 0.000 0.480 300 T N 1.358 115.586 114.554 -0.543 0.000 2.930 300 T HA 0.425 4.775 4.350 0.000 0.000 0.290 300 T C -0.091 174.290 174.700 -0.531 0.000 1.052 300 T CA -0.588 61.249 62.100 -0.439 0.000 1.017 300 T CB 1.333 70.090 68.868 -0.185 0.000 1.137 300 T HN 0.743 nan 8.240 nan 0.000 0.511 301 S N 0.734 116.262 115.700 -0.286 0.000 3.900 301 S HA 0.403 4.873 4.470 0.000 0.000 0.248 301 S C -0.217 174.335 174.600 -0.081 0.000 1.310 301 S CA -0.502 57.606 58.200 -0.153 0.000 0.915 301 S CB -0.951 62.215 63.200 -0.057 0.000 1.588 301 S HN 0.789 nan 8.310 nan 0.000 0.472 328 N N 1.413 120.181 118.700 0.113 0.000 2.408 328 N HA 0.554 5.294 4.740 0.000 0.000 0.280 328 N C -1.187 174.394 175.510 0.118 0.000 1.002 328 N CA -0.390 52.738 53.050 0.131 0.000 0.907 328 N CB 1.926 40.524 38.487 0.184 0.000 1.161 328 N HN 0.680 nan 8.380 nan 0.000 0.488 329 S N 0.795 116.545 115.700 0.083 0.000 2.482 329 S HA 0.595 5.065 4.470 0.000 0.000 0.303 329 S C -0.429 174.190 174.600 0.031 0.000 1.091 329 S CA -0.616 57.623 58.200 0.065 0.000 1.057 329 S CB 0.545 63.773 63.200 0.047 0.000 1.031 329 S HN 0.548 nan 8.310 nan 0.000 0.485 330 S N 2.937 118.668 115.700 0.051 0.000 2.566 330 S HA 0.774 5.244 4.470 0.000 0.000 0.298 330 S C -0.652 173.968 174.600 0.034 0.000 1.083 330 S CA -0.669 57.546 58.200 0.025 0.000 0.978 330 S CB 1.616 64.886 63.200 0.118 0.000 1.073 330 S HN 0.585 nan 8.310 nan 0.000 0.491 331 T N 1.820 116.386 114.554 0.020 0.000 2.807 331 T HA 0.569 4.919 4.350 0.000 0.000 0.279 331 T C -0.663 174.055 174.700 0.031 0.000 0.993 331 T CA -0.512 61.602 62.100 0.023 0.000 0.970 331 T CB 1.314 70.189 68.868 0.012 0.000 0.950 331 T HN 0.592 nan 8.240 nan 0.000 0.441 332 V N 2.574 122.507 119.914 0.032 0.000 2.427 332 V HA 0.736 4.856 4.120 0.000 0.000 0.286 332 V C 0.193 176.310 176.094 0.038 0.000 1.034 332 V CA -0.909 61.413 62.300 0.036 0.000 0.893 332 V CB 1.332 33.175 31.823 0.033 0.000 0.982 332 V HN 1.048 nan 8.190 nan 0.000 0.452 333 A N 6.443 129.291 122.820 0.046 0.000 2.267 333 A HA 0.753 5.073 4.320 0.000 0.000 0.315 333 A C -0.394 177.241 177.584 0.084 0.000 1.297 333 A CA -0.498 51.574 52.037 0.058 0.000 0.865 333 A CB 0.163 19.194 19.000 0.052 0.000 1.165 333 A HN 0.781 nan 8.150 nan 0.000 0.513 334 I N 1.532 122.169 120.570 0.111 0.000 2.519 334 I HA 0.097 4.267 4.170 0.000 0.000 0.287 334 I C 0.164 176.412 176.117 0.218 0.000 1.047 334 I CA -0.589 60.803 61.300 0.153 0.000 1.381 334 I CB 0.928 39.048 38.000 0.200 0.000 1.417 334 I HN 0.561 nan 8.210 nan 0.000 0.540 335 D N 5.424 125.938 120.400 0.191 0.000 2.412 335 D HA -0.083 4.557 4.640 0.000 0.000 0.257 335 D C 1.276 177.749 176.300 0.289 0.000 1.217 335 D CA 0.307 54.422 54.000 0.192 0.000 0.897 335 D CB 0.547 41.407 40.800 0.101 0.000 1.132 335 D HN 0.536 nan 8.370 nan 0.000 0.493 336 H N 1.399 120.574 119.070 0.175 0.000 2.520 336 H HA 0.150 4.706 4.556 0.000 0.000 0.279 336 H C 0.366 175.758 175.328 0.107 0.000 0.990 336 H CA -0.313 55.841 56.048 0.176 0.000 1.288 336 H CB -0.100 29.747 29.762 0.142 0.000 1.446 336 H HN 0.112 nan 8.280 nan 0.000 0.538 337 S N 0.826 116.183 115.700 -0.572 0.000 2.626 337 S HA 0.295 4.766 4.470 0.000 0.000 0.257 337 S C 0.849 175.383 174.600 -0.109 0.000 1.288 337 S CA -0.660 57.298 58.200 -0.403 0.000 0.980 337 S CB 0.895 63.879 63.200 -0.359 0.000 0.975 337 S HN 0.190 nan 8.310 nan 0.000 0.577 346 W N 1.849 123.255 121.300 0.176 0.000 2.317 346 W HA -0.079 4.581 4.660 0.000 0.000 0.318 346 W C 2.635 179.288 176.519 0.222 0.000 1.227 346 W CA 1.736 59.222 57.345 0.235 0.000 1.269 346 W CB -1.334 28.334 29.460 0.347 0.000 1.155 346 W HN 0.934 nan 8.180 nan 0.000 0.484 347 A N -0.036 123.065 122.820 0.469 0.000 1.978 347 A HA -0.212 4.108 4.320 0.000 0.000 0.220 347 A C 1.945 179.600 177.584 0.118 0.000 1.170 347 A CA 1.964 54.125 52.037 0.206 0.000 0.636 347 A CB -0.424 18.719 19.000 0.239 0.000 0.810 347 A HN 0.243 nan 8.150 nan 0.000 0.448 348 E N -0.584 119.708 120.200 0.154 0.000 2.042 348 E HA -0.067 4.283 4.350 0.000 0.000 0.189 348 E C 2.072 178.723 176.600 0.085 0.000 0.974 348 E CA 1.538 57.996 56.400 0.097 0.000 0.806 348 E CB -1.225 28.534 29.700 0.099 0.000 0.769 348 E HN 0.557 nan 8.360 nan 0.000 0.451 349 T N 1.421 116.048 114.554 0.122 0.000 2.869 349 T HA -0.135 4.215 4.350 0.000 0.000 0.270 349 T C 1.817 176.548 174.700 0.052 0.000 1.082 349 T CA 1.378 63.531 62.100 0.089 0.000 1.123 349 T CB -0.115 68.817 68.868 0.108 0.000 0.856 349 T HN 0.111 nan 8.240 nan 0.000 0.499 350 M N -0.413 119.217 119.600 0.050 0.000 2.571 350 M HA 0.332 4.812 4.480 0.000 0.000 0.259 350 M C 1.154 177.445 176.300 -0.015 0.000 1.205 350 M CA 0.226 55.532 55.300 0.011 0.000 1.138 350 M CB 0.819 33.422 32.600 0.005 0.000 1.329 350 M HN 0.259 nan 8.290 nan 0.000 0.503 351 G N 2.596 111.386 108.800 -0.016 0.000 2.799 351 G HA2 -0.098 3.862 3.960 0.000 0.000 0.271 351 G HA3 -0.098 3.862 3.960 0.000 0.000 0.271 351 G C -1.288 173.560 174.900 -0.086 0.000 1.067 351 G CA -0.709 44.368 45.100 -0.038 0.000 1.251 351 G HN 0.142 nan 8.290 nan 0.000 0.560 352 L N 1.561 122.713 121.223 -0.118 0.000 2.349 352 L HA 0.587 4.927 4.340 0.000 0.000 0.278 352 L C 0.125 176.799 176.870 -0.326 0.000 0.996 352 L CA -1.408 53.298 54.840 -0.224 0.000 0.825 352 L CB 1.539 43.438 42.059 -0.267 0.000 1.243 352 L HN 0.423 nan 8.230 nan 0.000 0.412 353 N N 0.284 118.758 118.700 -0.376 0.000 2.502 353 N HA 0.461 5.201 4.740 0.000 0.000 0.280 353 N C 0.804 175.874 175.510 -0.733 0.000 1.223 353 N CA -0.545 52.243 53.050 -0.437 0.000 0.966 353 N CB 0.690 39.036 38.487 -0.236 0.000 1.203 353 N HN 0.440 nan 8.380 nan 0.000 0.565 354 T N -0.561 113.639 114.554 -0.590 0.000 3.228 354 T HA 0.073 4.423 4.350 0.000 0.000 0.261 354 T C 1.057 175.641 174.700 -0.194 0.000 1.171 354 T CA 0.713 62.545 62.100 -0.447 0.000 1.056 354 T CB -0.248 68.568 68.868 -0.087 0.000 0.938 354 T HN 0.573 nan 8.240 nan 0.000 0.539 355 A N 0.589 123.286 122.820 -0.205 0.000 2.192 355 A HA 0.328 4.648 4.320 0.000 0.000 0.208 355 A C 0.491 178.020 177.584 -0.091 0.000 1.220 355 A CA -0.281 51.694 52.037 -0.102 0.000 0.900 355 A CB 0.335 19.286 19.000 -0.081 0.000 0.937 355 A HN 0.348 nan 8.150 nan 0.000 0.487 356 D N 0.756 121.066 120.400 -0.149 0.000 2.377 356 D HA 0.446 5.086 4.640 0.000 0.000 0.245 356 D C 0.292 176.563 176.300 -0.048 0.000 1.196 356 D CA 0.980 54.916 54.000 -0.107 0.000 0.962 356 D CB 0.664 41.373 40.800 -0.151 0.000 1.127 356 D HN 0.280 nan 8.370 nan 0.000 0.471 357 T N -2.849 111.695 114.554 -0.018 0.000 2.921 357 T HA 0.726 5.076 4.350 0.000 0.000 0.297 357 T C -0.651 174.070 174.700 0.035 0.000 1.013 357 T CA -1.126 60.994 62.100 0.034 0.000 0.990 357 T CB 1.417 70.313 68.868 0.047 0.000 1.023 357 T HN 0.389 nan 8.240 nan 0.000 0.447 358 A N 3.392 126.262 122.820 0.083 0.000 2.310 358 A HA 0.778 5.098 4.320 0.000 0.000 0.299 358 A C 0.577 178.233 177.584 0.119 0.000 1.147 358 A CA -1.059 51.044 52.037 0.109 0.000 0.818 358 A CB 0.557 19.699 19.000 0.237 0.000 1.096 358 A HN 1.100 nan 8.150 nan 0.000 0.495 359 R N 1.116 121.668 120.500 0.087 0.000 2.643 359 R HA 0.798 5.138 4.340 0.000 0.000 0.272 359 R C -1.557 174.782 176.300 0.066 0.000 0.995 359 R CA -0.633 55.508 56.100 0.068 0.000 1.032 359 R CB 0.939 31.265 30.300 0.043 0.000 1.126 359 R HN 0.510 nan 8.270 nan 0.000 0.505 360 L N 1.890 123.142 121.223 0.050 0.000 2.386 360 L HA 0.543 4.883 4.340 0.000 0.000 0.271 360 L C -1.695 175.184 176.870 0.015 0.000 0.993 360 L CA -0.450 54.410 54.840 0.033 0.000 0.819 360 L CB 2.148 44.229 42.059 0.037 0.000 1.294 360 L HN 0.765 nan 8.230 nan 0.000 0.414 361 N N 4.003 122.702 118.700 -0.001 0.000 2.369 361 N HA 0.827 5.567 4.740 0.000 0.000 0.287 361 N C -1.546 173.950 175.510 -0.023 0.000 1.067 361 N CA -0.440 52.604 53.050 -0.010 0.000 0.888 361 N CB 2.258 40.738 38.487 -0.011 0.000 1.616 361 N HN 0.762 nan 8.380 nan 0.000 0.482 362 A N 1.681 124.486 122.820 -0.025 0.000 2.566 362 A HA 0.678 4.998 4.320 0.000 0.000 0.292 362 A C -1.165 176.394 177.584 -0.043 0.000 1.112 362 A CA -0.732 51.284 52.037 -0.034 0.000 0.707 362 A CB 1.298 20.280 19.000 -0.030 0.000 1.302 362 A HN 0.510 nan 8.150 nan 0.000 0.409 363 N N 0.587 119.257 118.700 -0.051 0.000 2.400 363 N HA 0.698 5.438 4.740 0.000 0.000 0.288 363 N C -0.682 174.781 175.510 -0.079 0.000 1.024 363 N CA -0.147 52.864 53.050 -0.064 0.000 0.894 363 N CB 1.314 39.764 38.487 -0.062 0.000 1.173 363 N HN 0.749 nan 8.380 nan 0.000 0.487 364 I N -1.284 119.220 120.570 -0.110 0.000 3.174 364 I HA 0.765 4.935 4.170 0.000 0.000 0.313 364 I C -0.964 175.038 176.117 -0.192 0.000 1.155 364 I CA -1.189 60.020 61.300 -0.152 0.000 0.977 364 I CB 2.501 40.377 38.000 -0.207 0.000 1.248 364 I HN 0.387 nan 8.210 nan 0.000 0.453 365 R N 2.086 122.461 120.500 -0.208 0.000 2.536 365 R HA 0.433 4.773 4.340 0.000 0.000 0.269 365 R C -2.158 174.057 176.300 -0.142 0.000 1.113 365 R CA -0.878 55.125 56.100 -0.161 0.000 0.948 365 R CB 0.562 30.853 30.300 -0.014 0.000 1.237 365 R HN 0.616 nan 8.270 nan 0.000 0.441 366 Y N 1.215 121.532 120.300 0.028 0.000 2.411 366 Y HA 0.315 4.865 4.550 0.000 0.000 0.333 366 Y C 0.547 176.378 175.900 -0.115 0.000 1.186 366 Y CA -0.187 57.901 58.100 -0.020 0.000 1.381 366 Y CB 1.219 39.715 38.460 0.060 0.000 1.273 366 Y HN 0.256 nan 8.280 nan 0.000 0.546 367 V N 3.084 122.885 119.914 -0.188 0.000 2.531 367 V HA 0.263 4.383 4.120 0.000 0.000 0.301 367 V C -0.633 175.263 176.094 -0.330 0.000 1.034 367 V CA -1.186 60.857 62.300 -0.428 0.000 0.865 367 V CB 1.729 33.109 31.823 -0.739 0.000 0.995 367 V HN 0.686 nan 8.190 nan 0.000 0.424 368 N N 2.918 121.454 118.700 -0.274 0.000 2.485 368 N HA 0.282 5.022 4.740 0.000 0.000 0.243 368 N C 0.494 175.882 175.510 -0.203 0.000 0.987 368 N CA -0.249 52.662 53.050 -0.232 0.000 0.940 368 N CB 1.466 39.806 38.487 -0.245 0.000 1.122 368 N HN 0.820 nan 8.380 nan 0.000 0.509 369 T N -0.145 114.327 114.554 -0.136 0.000 3.269 369 T HA 0.418 4.768 4.350 0.000 0.000 0.269 369 T C 0.882 175.492 174.700 -0.150 0.000 0.993 369 T CA -0.630 61.408 62.100 -0.103 0.000 0.909 369 T CB 0.279 69.142 68.868 -0.009 0.000 1.115 369 T HN 0.297 nan 8.240 nan 0.000 0.543 370 G N 1.523 110.179 108.800 -0.239 0.000 2.849 370 G HA2 0.489 4.449 3.960 0.000 0.000 0.174 370 G HA3 0.489 4.449 3.960 0.000 0.000 0.174 370 G C 0.692 175.411 174.900 -0.301 0.000 1.370 370 G CA 0.051 44.931 45.100 -0.367 0.000 1.040 370 G HN 0.369 nan 8.290 nan 0.000 0.582 371 T N -3.439 110.909 114.554 -0.344 0.000 3.058 371 T HA 0.625 4.975 4.350 0.000 0.000 0.278 371 T C 0.329 174.971 174.700 -0.096 0.000 0.974 371 T CA 0.704 62.691 62.100 -0.188 0.000 0.893 371 T CB 0.428 69.209 68.868 -0.144 0.000 1.138 371 T HN 1.014 nan 8.240 nan 0.000 0.529 372 A N 1.989 124.735 122.820 -0.124 0.000 2.413 372 A HA 0.889 5.209 4.320 0.000 0.000 0.307 372 A C -3.245 174.306 177.584 -0.055 0.000 1.087 372 A CA -2.156 49.913 52.037 0.053 0.000 0.750 372 A CB 1.580 20.770 19.000 0.316 0.000 1.296 372 A HN 0.137 nan 8.150 nan 0.000 0.423 373 P HA 0.556 nan 4.420 nan 0.000 0.286 373 P C -0.644 176.717 177.300 0.101 0.000 1.261 373 P CA -0.266 62.832 63.100 -0.004 0.000 0.821 373 P CB 0.858 32.575 31.700 0.028 0.000 1.013 374 I N -0.749 119.761 120.570 -0.100 0.000 2.707 374 I HA 0.499 4.669 4.170 0.000 0.000 0.309 374 I C -0.266 175.830 176.117 -0.035 0.000 1.001 374 I CA -0.754 60.576 61.300 0.049 0.000 1.129 374 I CB 1.493 39.410 38.000 -0.139 0.000 1.308 374 I HN 0.265 nan 8.210 nan 0.000 0.466 375 Y N 1.463 121.805 120.300 0.071 0.000 3.057 375 Y HA 0.104 4.654 4.550 0.000 0.000 0.148 375 Y C 2.041 177.933 175.900 -0.013 0.000 0.877 375 Y CA 0.850 58.960 58.100 0.017 0.000 1.833 375 Y CB -0.683 37.808 38.460 0.052 0.000 1.278 375 Y HN 0.665 nan 8.280 nan 0.000 0.357 376 N N 0.658 119.496 118.700 0.230 0.000 2.104 376 N HA -0.087 4.653 4.740 0.000 0.000 0.190 376 N C 0.226 175.777 175.510 0.068 0.000 1.024 376 N CA 1.128 54.248 53.050 0.116 0.000 0.853 376 N CB -1.056 37.491 38.487 0.100 0.000 1.008 376 N HN 0.114 nan 8.380 nan 0.000 0.424 377 V N 0.259 120.228 119.914 0.090 0.000 2.837 377 V HA 0.411 4.531 4.120 0.000 0.000 0.310 377 V C -0.287 175.821 176.094 0.023 0.000 1.059 377 V CA -0.916 61.424 62.300 0.067 0.000 1.004 377 V CB 1.655 33.542 31.823 0.107 0.000 1.045 377 V HN 0.142 nan 8.190 nan 0.000 0.465 378 L N 4.853 126.066 121.223 -0.018 0.000 2.381 378 L HA 0.713 5.053 4.340 0.000 0.000 0.268 378 L C -2.550 174.275 176.870 -0.075 0.000 0.997 378 L CA -2.005 52.759 54.840 -0.126 0.000 0.818 378 L CB 2.275 44.196 42.059 -0.230 0.000 1.310 378 L HN 0.404 nan 8.230 nan 0.000 0.416 379 P HA 0.232 nan 4.420 nan 0.000 0.272 379 P C -0.926 176.407 177.300 0.054 0.000 1.230 379 P CA -0.306 62.806 63.100 0.020 0.000 0.788 379 P CB 0.390 32.159 31.700 0.116 0.000 0.949 380 T N 1.822 116.409 114.554 0.055 0.000 2.817 380 T HA 0.417 4.767 4.350 0.000 0.000 0.293 380 T C -0.088 174.681 174.700 0.114 0.000 0.964 380 T CA 0.163 62.312 62.100 0.081 0.000 1.085 380 T CB -0.091 68.805 68.868 0.048 0.000 0.921 380 T HN 0.328 nan 8.240 nan 0.000 0.502 381 T N 2.116 116.754 114.554 0.139 0.000 2.907 381 T HA 0.680 5.030 4.350 0.000 0.000 0.292 381 T C -0.475 174.279 174.700 0.089 0.000 1.043 381 T CA -0.964 61.214 62.100 0.129 0.000 1.003 381 T CB 1.664 70.631 68.868 0.165 0.000 1.084 381 T HN 0.608 nan 8.240 nan 0.000 0.483 382 S N 1.407 117.150 115.700 0.072 0.000 2.536 382 S HA 0.731 5.201 4.470 0.000 0.000 0.287 382 S C -1.265 173.363 174.600 0.047 0.000 1.101 382 S CA -0.914 57.319 58.200 0.055 0.000 0.950 382 S CB 1.410 64.638 63.200 0.048 0.000 1.056 382 S HN 0.493 nan 8.310 nan 0.000 0.481 383 L N 3.384 124.631 121.223 0.040 0.000 2.264 383 L HA 0.683 5.023 4.340 0.000 0.000 0.289 383 L C -1.037 175.851 176.870 0.030 0.000 1.044 383 L CA -0.425 54.435 54.840 0.032 0.000 0.807 383 L CB 1.065 43.140 42.059 0.027 0.000 1.192 383 L HN 0.709 nan 8.230 nan 0.000 0.425 384 V N 6.156 126.087 119.914 0.027 0.000 2.540 384 V HA 0.360 4.480 4.120 0.000 0.000 0.302 384 V C -0.139 175.966 176.094 0.018 0.000 1.035 384 V CA -0.637 61.677 62.300 0.023 0.000 0.873 384 V CB 1.724 33.561 31.823 0.023 0.000 0.992 384 V HN 0.597 nan 8.190 nan 0.000 0.428 385 L N 4.780 126.013 121.223 0.017 0.000 3.048 385 L HA 0.802 5.143 4.340 0.000 0.000 0.234 385 L C 0.531 177.404 176.870 0.005 0.000 1.318 385 L CA 1.270 56.116 54.840 0.011 0.000 1.109 385 L CB -0.513 41.555 42.059 0.015 0.000 1.480 385 L HN 0.969 nan 8.230 nan 0.000 0.495 386 G N 0.177 108.979 108.800 0.003 0.000 2.374 386 G HA2 -0.083 3.877 3.960 0.000 0.000 0.067 386 G HA3 -0.083 3.877 3.960 0.000 0.000 0.067 386 G C 0.291 175.191 174.900 0.000 0.000 1.023 386 G CA -0.064 45.035 45.100 -0.002 0.000 1.131 386 G HN 0.109 nan 8.290 nan 0.000 0.436 387 K N 0.938 121.338 120.400 0.000 0.000 2.308 387 K HA 0.161 4.481 4.320 0.000 0.000 0.197 387 K C 1.008 177.612 176.600 0.006 0.000 1.049 387 K CA 1.165 57.453 56.287 0.001 0.000 0.991 387 K CB 0.253 32.753 32.500 -0.001 0.000 0.836 387 K HN 0.479 nan 8.250 nan 0.000 0.500 388 N N -0.654 118.050 118.700 0.008 0.000 1.872 388 N HA -0.075 4.665 4.740 0.000 0.000 0.223 388 N C -0.647 174.872 175.510 0.015 0.000 1.424 388 N CA -0.174 52.883 53.050 0.012 0.000 0.710 388 N CB -0.089 38.404 38.487 0.011 0.000 1.074 388 N HN -0.076 nan 8.380 nan 0.000 0.544 389 Q N 2.099 121.908 119.800 0.015 0.000 2.513 389 Q HA 0.123 4.463 4.340 0.000 0.000 0.227 389 Q C -0.242 175.772 176.000 0.023 0.000 1.257 389 Q CA 0.190 56.004 55.803 0.019 0.000 0.915 389 Q CB -0.189 28.560 28.738 0.018 0.000 1.507 389 Q HN 0.311 nan 8.270 nan 0.000 0.543 390 T N -0.347 114.222 114.554 0.025 0.000 2.743 390 T HA 0.206 4.556 4.350 0.000 0.000 0.290 390 T C 1.178 175.898 174.700 0.033 0.000 0.908 390 T CA -0.382 61.735 62.100 0.029 0.000 1.092 390 T CB 0.373 69.259 68.868 0.029 0.000 0.882 390 T HN 0.441 nan 8.240 nan 0.000 0.531 391 L N 1.700 122.944 121.223 0.034 0.000 2.072 391 L HA 0.344 4.684 4.340 0.000 0.000 0.205 391 L C 1.397 178.291 176.870 0.040 0.000 1.079 391 L CA 0.606 55.469 54.840 0.039 0.000 0.752 391 L CB -0.439 41.643 42.059 0.038 0.000 0.906 391 L HN 0.874 nan 8.230 nan 0.000 0.436 392 A N -0.531 122.313 122.820 0.039 0.000 2.594 392 A HA 0.546 4.866 4.320 0.000 0.000 0.296 392 A C -0.575 177.036 177.584 0.045 0.000 1.061 392 A CA -0.315 51.748 52.037 0.043 0.000 0.689 392 A CB 1.195 20.220 19.000 0.042 0.000 1.280 392 A HN 0.046 nan 8.150 nan 0.000 0.406 393 T N -0.102 114.482 114.554 0.050 0.000 2.824 393 T HA 0.683 5.033 4.350 0.000 0.000 0.282 393 T C -0.429 174.310 174.700 0.066 0.000 0.993 393 T CA -0.445 61.689 62.100 0.056 0.000 0.967 393 T CB 0.438 69.338 68.868 0.053 0.000 0.960 393 T HN 0.558 nan 8.240 nan 0.000 0.441 394 I N 4.716 125.334 120.570 0.080 0.000 2.322 394 I HA 0.224 4.394 4.170 0.000 0.000 0.292 394 I C 1.095 177.271 176.117 0.098 0.000 1.060 394 I CA -0.958 60.401 61.300 0.098 0.000 1.309 394 I CB 0.681 38.764 38.000 0.137 0.000 1.415 394 I HN 0.767 nan 8.210 nan 0.000 0.492 395 K N 5.546 125.996 120.400 0.083 0.000 2.494 395 K HA 0.145 4.465 4.320 0.000 0.000 0.273 395 K C 0.220 176.863 176.600 0.072 0.000 0.970 395 K CA -0.363 55.966 56.287 0.071 0.000 0.963 395 K CB 0.550 33.088 32.500 0.063 0.000 0.913 395 K HN 0.644 nan 8.250 nan 0.000 0.502 396 A N 3.479 126.332 122.820 0.055 0.000 2.906 396 A HA 0.050 4.370 4.320 0.000 0.000 0.289 396 A C -0.053 177.554 177.584 0.040 0.000 1.675 396 A CA -0.271 51.792 52.037 0.043 0.000 1.372 396 A CB -0.603 18.416 19.000 0.031 0.000 1.091 396 A HN 0.755 nan 8.150 nan 0.000 0.579 397 K N 1.516 121.942 120.400 0.043 0.000 2.404 397 K HA -0.111 4.209 4.320 0.000 0.000 0.271 397 K C 1.062 177.683 176.600 0.036 0.000 1.130 397 K CA 0.287 56.601 56.287 0.044 0.000 1.181 397 K CB 0.208 32.741 32.500 0.055 0.000 0.840 397 K HN 0.762 nan 8.250 nan 0.000 0.483 398 E N 3.314 123.536 120.200 0.038 0.000 2.002 398 E HA -0.233 4.117 4.350 0.000 0.000 0.213 398 E C 0.013 176.635 176.600 0.038 0.000 1.024 398 E CA 1.940 58.361 56.400 0.036 0.000 0.876 398 E CB 0.144 29.864 29.700 0.033 0.000 0.799 398 E HN 0.702 nan 8.360 nan 0.000 0.497 399 N N 0.165 118.888 118.700 0.037 0.000 2.571 399 N HA 0.035 4.775 4.740 0.000 0.000 0.298 399 N C -0.408 175.126 175.510 0.040 0.000 1.671 399 N CA -0.016 53.057 53.050 0.038 0.000 0.900 399 N CB 0.865 39.375 38.487 0.037 0.000 1.365 399 N HN 0.169 nan 8.380 nan 0.000 0.493 400 Q N 1.538 121.366 119.800 0.047 0.000 2.239 400 Q HA 0.122 4.462 4.340 0.000 0.000 0.219 400 Q C -0.313 175.738 176.000 0.084 0.000 0.901 400 Q CA 0.199 56.041 55.803 0.064 0.000 0.949 400 Q CB -0.174 28.609 28.738 0.075 0.000 1.038 400 Q HN 0.497 nan 8.270 nan 0.000 0.458 401 L N -3.519 117.727 121.223 0.037 0.000 2.422 401 L HA 0.431 4.771 4.340 0.000 0.000 0.263 401 L C -0.050 176.783 176.870 -0.060 0.000 1.372 401 L CA -0.524 54.302 54.840 -0.025 0.000 0.857 401 L CB 0.745 42.716 42.059 -0.146 0.000 1.024 401 L HN -0.208 nan 8.230 nan 0.000 0.507 402 S N 0.146 115.843 115.700 -0.005 0.000 2.469 402 S HA -0.049 4.421 4.470 0.000 0.000 0.238 402 S C 0.844 175.439 174.600 -0.010 0.000 0.998 402 S CA 0.839 59.053 58.200 0.023 0.000 0.957 402 S CB -0.326 62.898 63.200 0.040 0.000 0.764 402 S HN 0.761 nan 8.310 nan 0.000 0.514 403 Q N 0.580 120.324 119.800 -0.093 0.000 2.364 403 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 403 Q C -0.154 175.653 176.000 -0.320 0.000 0.999 403 Q CA 0.121 55.820 55.803 -0.172 0.000 0.886 403 Q CB 0.789 29.421 28.738 -0.177 0.000 1.243 403 Q HN 0.407 nan 8.270 nan 0.000 0.415 404 I N 2.661 123.034 120.570 -0.329 0.000 2.440 404 I HA 0.169 4.339 4.170 0.000 0.000 0.294 404 I C -1.149 174.719 176.117 -0.415 0.000 0.995 404 I CA -0.857 60.138 61.300 -0.509 0.000 1.306 404 I CB 0.831 38.416 38.000 -0.692 0.000 1.407 404 I HN 0.452 nan 8.210 nan 0.000 0.501 405 L N 8.467 129.447 121.223 -0.405 0.000 2.283 405 L HA 0.610 4.950 4.340 0.000 0.000 0.281 405 L C -0.185 176.531 176.870 -0.257 0.000 1.033 405 L CA -0.121 54.554 54.840 -0.275 0.000 0.848 405 L CB 0.470 42.389 42.059 -0.233 0.000 1.226 405 L HN 0.659 nan 8.230 nan 0.000 0.429 406 A N 6.204 128.901 122.820 -0.205 0.000 2.264 406 A HA 0.871 5.191 4.320 0.000 0.000 0.304 406 A C -2.524 174.966 177.584 -0.157 0.000 1.100 406 A CA -1.670 50.265 52.037 -0.171 0.000 0.839 406 A CB -0.046 18.875 19.000 -0.131 0.000 1.121 406 A HN 0.624 nan 8.150 nan 0.000 0.496 407 P HA 0.029 nan 4.420 nan 0.000 0.265 407 P C -0.458 176.766 177.300 -0.127 0.000 1.187 407 P CA 0.745 63.755 63.100 -0.150 0.000 0.766 407 P CB 0.057 31.679 31.700 -0.130 0.000 0.820 408 N N 0.426 119.040 118.700 -0.142 0.000 2.714 408 N HA -0.186 4.554 4.740 0.000 0.000 0.253 408 N C -0.730 174.697 175.510 -0.139 0.000 1.024 408 N CA 1.100 54.069 53.050 -0.134 0.000 0.726 408 N CB -1.506 36.939 38.487 -0.071 0.000 0.908 408 N HN 0.445 nan 8.380 nan 0.000 0.542 409 N N -0.293 118.279 118.700 -0.212 0.000 2.396 409 N HA 0.361 5.101 4.740 0.000 0.000 0.275 409 N C -1.222 174.151 175.510 -0.227 0.000 1.218 409 N CA -0.346 52.621 53.050 -0.138 0.000 0.812 409 N CB 0.925 39.376 38.487 -0.060 0.000 1.592 409 N HN 0.039 nan 8.380 nan 0.000 0.480 410 Y N 0.693 121.004 120.300 0.018 0.000 2.341 410 Y HA 0.366 4.916 4.550 0.000 0.000 0.337 410 Y C -0.456 175.521 175.900 0.128 0.000 1.014 410 Y CA -0.640 57.484 58.100 0.040 0.000 1.111 410 Y CB 1.215 39.678 38.460 0.006 0.000 1.194 410 Y HN 0.395 nan 8.280 nan 0.000 0.462 411 Y N 5.819 126.211 120.300 0.153 0.000 2.328 411 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 411 Y C -2.940 173.062 175.900 0.169 0.000 0.960 411 Y CA -3.606 54.574 58.100 0.134 0.000 1.134 411 Y CB 1.555 40.077 38.460 0.102 0.000 1.166 411 Y HN 0.395 nan 8.280 nan 0.000 0.464 412 P HA 0.221 nan 4.420 nan 0.000 0.277 412 P C -0.392 176.947 177.300 0.065 0.000 1.240 412 P CA -0.183 62.812 63.100 -0.175 0.000 0.798 412 P CB 0.849 32.396 31.700 -0.256 0.000 0.979 413 S N 1.624 117.408 115.700 0.139 0.000 2.525 413 S HA -0.085 4.386 4.470 0.000 0.000 0.282 413 S C 1.554 176.173 174.600 0.032 0.000 1.324 413 S CA 0.097 58.364 58.200 0.112 0.000 1.025 413 S CB 0.108 63.362 63.200 0.089 0.000 0.820 413 S HN 0.401 nan 8.310 nan 0.000 0.514 414 K N 1.980 122.381 120.400 0.003 0.000 2.097 414 K HA -0.118 4.202 4.320 0.000 0.000 0.206 414 K C 1.661 178.226 176.600 -0.058 0.000 1.049 414 K CA 1.402 57.635 56.287 -0.089 0.000 0.933 414 K CB -0.676 31.751 32.500 -0.123 0.000 0.717 414 K HN 0.775 nan 8.250 nan 0.000 0.442 415 N N 0.710 119.397 118.700 -0.022 0.000 2.512 415 N HA -0.081 4.659 4.740 0.000 0.000 0.183 415 N C 0.937 176.437 175.510 -0.016 0.000 1.073 415 N CA 0.445 53.485 53.050 -0.018 0.000 0.911 415 N CB -0.205 38.280 38.487 -0.003 0.000 0.964 415 N HN 0.098 nan 8.380 nan 0.000 0.447 416 L N -0.245 120.970 121.223 -0.014 0.000 2.492 416 L HA 0.625 4.965 4.340 0.000 0.000 0.263 416 L C 0.313 177.160 176.870 -0.039 0.000 1.062 416 L CA -1.336 53.494 54.840 -0.016 0.000 0.817 416 L CB 0.883 42.943 42.059 0.001 0.000 1.441 416 L HN 0.056 nan 8.230 nan 0.000 0.493 417 A N 0.663 123.457 122.820 -0.043 0.000 2.327 417 A HA 0.588 4.908 4.320 0.000 0.000 0.283 417 A C -2.369 175.167 177.584 -0.080 0.000 1.127 417 A CA -1.260 50.744 52.037 -0.055 0.000 0.810 417 A CB -0.058 18.916 19.000 -0.043 0.000 1.066 417 A HN 0.352 nan 8.150 nan 0.000 0.492 418 P HA 0.198 nan 4.420 nan 0.000 0.272 418 P C -0.463 176.772 177.300 -0.107 0.000 1.254 418 P CA -0.177 62.861 63.100 -0.102 0.000 0.795 418 P CB 0.407 32.053 31.700 -0.089 0.000 1.022 419 I N 0.362 120.856 120.570 -0.125 0.000 2.365 419 I HA 0.285 4.455 4.170 0.000 0.000 0.291 419 I C 0.447 176.518 176.117 -0.077 0.000 1.004 419 I CA -0.694 60.544 61.300 -0.105 0.000 1.311 419 I CB 1.072 39.005 38.000 -0.113 0.000 1.401 419 I HN 0.317 nan 8.210 nan 0.000 0.491 420 A N 7.531 130.321 122.820 -0.050 0.000 2.302 420 A HA 0.389 4.709 4.320 0.000 0.000 0.295 420 A C -0.621 176.948 177.584 -0.025 0.000 1.235 420 A CA -0.372 51.643 52.037 -0.037 0.000 0.876 420 A CB 0.310 19.295 19.000 -0.026 0.000 1.133 420 A HN 0.552 nan 8.150 nan 0.000 0.533 421 L N 3.223 124.429 121.223 -0.028 0.000 2.255 421 L HA 0.397 4.737 4.340 0.000 0.000 0.289 421 L C 0.371 177.239 176.870 -0.003 0.000 1.046 421 L CA 0.424 55.256 54.840 -0.014 0.000 0.816 421 L CB 0.061 42.106 42.059 -0.023 0.000 1.197 421 L HN 0.831 nan 8.230 nan 0.000 0.427 422 N N 2.825 121.529 118.700 0.008 0.000 2.360 422 N HA 0.520 5.260 4.740 0.000 0.000 0.211 422 N C -0.531 174.994 175.510 0.024 0.000 1.147 422 N CA 0.188 53.245 53.050 0.012 0.000 0.866 422 N CB 0.839 39.332 38.487 0.009 0.000 1.206 422 N HN 0.597 nan 8.380 nan 0.000 0.478 423 A N 0.594 123.433 122.820 0.031 0.000 2.604 423 A HA 0.301 4.621 4.320 0.000 0.000 0.295 423 A C -1.537 176.077 177.584 0.050 0.000 1.067 423 A CA -0.714 51.349 52.037 0.043 0.000 0.683 423 A CB 0.890 19.919 19.000 0.048 0.000 1.281 423 A HN 0.083 nan 8.150 nan 0.000 0.407 424 Q N 1.754 121.588 119.800 0.057 0.000 2.318 424 Q HA 0.119 4.459 4.340 0.000 0.000 0.270 424 Q C -0.739 175.305 176.000 0.074 0.000 1.237 424 Q CA 0.170 56.010 55.803 0.062 0.000 0.937 424 Q CB -0.276 28.499 28.738 0.061 0.000 1.375 424 Q HN 0.585 nan 8.270 nan 0.000 0.452 425 D N 2.394 122.835 120.400 0.068 0.000 2.608 425 D HA -0.051 4.589 4.640 0.000 0.000 0.224 425 D C 0.032 176.378 176.300 0.077 0.000 1.123 425 D CA -0.376 53.664 54.000 0.067 0.000 1.030 425 D CB 0.212 41.044 40.800 0.053 0.000 1.093 425 D HN 0.513 nan 8.370 nan 0.000 0.497 426 D N -0.242 120.224 120.400 0.110 0.000 2.479 426 D HA 0.070 4.710 4.640 0.000 0.000 0.221 426 D C -0.458 175.979 176.300 0.228 0.000 1.104 426 D CA -0.387 53.695 54.000 0.137 0.000 0.849 426 D CB -0.077 40.802 40.800 0.132 0.000 1.072 426 D HN 0.275 nan 8.370 nan 0.000 0.502 427 F N 1.561 121.525 119.950 0.023 0.000 3.152 427 F HA 0.204 4.731 4.527 0.000 0.000 0.367 427 F C 0.785 176.598 175.800 0.020 0.000 1.272 427 F CA -0.675 57.338 58.000 0.021 0.000 1.172 427 F CB 1.574 40.585 39.000 0.019 0.000 1.552 427 F HN -0.138 nan 8.300 nan 0.000 0.616 428 S N 0.280 115.937 115.700 -0.072 0.000 2.584 428 S HA -0.124 4.346 4.470 0.000 0.000 0.240 428 S C 1.397 176.020 174.600 0.039 0.000 0.975 428 S CA 0.859 59.050 58.200 -0.016 0.000 0.949 428 S CB -0.537 62.621 63.200 -0.070 0.000 0.761 428 S HN 0.589 nan 8.310 nan 0.000 0.536 429 S N 0.887 116.664 115.700 0.128 0.000 2.660 429 S HA 0.198 4.668 4.470 0.000 0.000 0.227 429 S C 0.454 175.143 174.600 0.149 0.000 0.948 429 S CA -0.155 58.138 58.200 0.156 0.000 0.948 429 S CB -0.563 62.785 63.200 0.247 0.000 0.779 429 S HN 0.618 nan 8.310 nan 0.000 0.487 430 T N 0.100 114.736 114.554 0.136 0.000 2.963 430 T HA 0.600 4.950 4.350 0.000 0.000 0.328 430 T C -3.271 171.473 174.700 0.074 0.000 1.048 430 T CA -1.981 60.179 62.100 0.101 0.000 1.033 430 T CB 1.483 70.415 68.868 0.107 0.000 1.010 430 T HN -0.073 nan 8.240 nan 0.000 0.469 431 P HA 0.389 nan 4.420 nan 0.000 0.274 431 P C -0.235 177.093 177.300 0.048 0.000 1.256 431 P CA -0.793 62.335 63.100 0.047 0.000 0.795 431 P CB 0.600 32.324 31.700 0.040 0.000 1.038 432 I N 0.920 121.516 120.570 0.044 0.000 2.294 432 I HA 0.110 4.280 4.170 0.000 0.000 0.295 432 I C 0.589 176.739 176.117 0.054 0.000 1.098 432 I CA 0.091 61.419 61.300 0.047 0.000 1.277 432 I CB -0.193 37.831 38.000 0.041 0.000 1.434 432 I HN 0.251 nan 8.210 nan 0.000 0.498 433 T N 5.986 120.575 114.554 0.058 0.000 2.880 433 T HA 0.595 4.945 4.350 0.000 0.000 0.279 433 T C -0.092 174.660 174.700 0.086 0.000 0.990 433 T CA -0.762 61.380 62.100 0.069 0.000 0.938 433 T CB 1.703 70.606 68.868 0.059 0.000 1.206 433 T HN 0.531 nan 8.240 nan 0.000 0.573 434 M N 2.993 122.659 119.600 0.109 0.000 2.559 434 M HA 0.162 4.642 4.480 0.000 0.000 0.159 434 M C -1.249 175.154 176.300 0.173 0.000 0.946 434 M CA -0.723 54.660 55.300 0.140 0.000 0.832 434 M CB 0.670 33.375 32.600 0.175 0.000 2.994 434 M HN 0.830 nan 8.290 nan 0.000 0.374 435 N N 1.899 120.683 118.700 0.139 0.000 2.237 435 N HA -0.107 4.633 4.740 0.000 0.000 0.222 435 N C 0.466 176.114 175.510 0.231 0.000 1.311 435 N CA 0.226 53.368 53.050 0.154 0.000 0.880 435 N CB 0.293 38.849 38.487 0.116 0.000 1.106 435 N HN 0.553 nan 8.380 nan 0.000 0.435 436 Y N 0.330 120.674 120.300 0.073 0.000 2.193 436 Y HA -0.214 4.336 4.550 0.000 0.000 0.285 436 Y C 1.608 177.596 175.900 0.147 0.000 1.166 436 Y CA 1.856 60.006 58.100 0.084 0.000 1.181 436 Y CB -0.555 37.918 38.460 0.021 0.000 0.976 436 Y HN 0.610 nan 8.280 nan 0.000 0.520 437 N N -0.054 118.686 118.700 0.068 0.000 2.106 437 N HA -0.157 4.583 4.740 0.000 0.000 0.188 437 N C 1.851 177.367 175.510 0.011 0.000 1.029 437 N CA 1.581 54.617 53.050 -0.023 0.000 0.848 437 N CB -0.456 38.041 38.487 0.017 0.000 1.007 437 N HN 0.496 nan 8.380 nan 0.000 0.423 438 Q N -0.439 119.403 119.800 0.070 0.000 2.014 438 Q HA -0.200 4.140 4.340 0.000 0.000 0.207 438 Q C 1.850 177.907 176.000 0.095 0.000 0.993 438 Q CA 1.640 57.488 55.803 0.075 0.000 0.850 438 Q CB -0.432 28.364 28.738 0.096 0.000 0.916 438 Q HN 0.366 nan 8.270 nan 0.000 0.417 439 F N 1.242 121.206 119.950 0.024 0.000 2.115 439 F HA -0.283 4.244 4.527 0.000 0.000 0.300 439 F C 1.859 177.662 175.800 0.005 0.000 1.092 439 F CA 1.491 59.524 58.000 0.054 0.000 1.245 439 F CB -0.222 38.849 39.000 0.118 0.000 0.995 439 F HN 0.013 nan 8.300 nan 0.000 0.481 440 L N -0.119 121.180 121.223 0.126 0.000 2.093 440 L HA -0.210 4.130 4.340 0.000 0.000 0.208 440 L C 2.534 179.346 176.870 -0.097 0.000 1.085 440 L CA 1.799 56.624 54.840 -0.025 0.000 0.755 440 L CB -0.732 41.223 42.059 -0.173 0.000 0.904 440 L HN 0.247 nan 8.230 nan 0.000 0.435 441 E N 0.194 120.349 120.200 -0.075 0.000 2.110 441 E HA -0.280 4.071 4.350 0.000 0.000 0.193 441 E C 2.164 178.708 176.600 -0.092 0.000 0.988 441 E CA 1.123 57.479 56.400 -0.073 0.000 0.804 441 E CB 0.017 29.692 29.700 -0.042 0.000 0.745 441 E HN 0.265 nan 8.360 nan 0.000 0.458 442 L N 1.522 122.675 121.223 -0.116 0.000 2.046 442 L HA -0.162 4.178 4.340 0.000 0.000 0.208 442 L C 2.121 178.908 176.870 -0.138 0.000 1.077 442 L CA 2.088 56.856 54.840 -0.119 0.000 0.747 442 L CB -0.532 41.429 42.059 -0.163 0.000 0.896 442 L HN 0.155 nan 8.230 nan 0.000 0.432 443 E N -0.731 119.321 120.200 -0.248 0.000 2.107 443 E HA -0.259 4.091 4.350 0.000 0.000 0.191 443 E C 2.217 178.642 176.600 -0.291 0.000 0.982 443 E CA 0.980 57.178 56.400 -0.337 0.000 0.809 443 E CB -0.027 29.496 29.700 -0.295 0.000 0.756 443 E HN 0.526 nan 8.360 nan 0.000 0.459 444 K N -0.063 120.219 120.400 -0.196 0.000 2.025 444 K HA -0.069 4.251 4.320 0.000 0.000 0.207 444 K C 0.586 177.096 176.600 -0.150 0.000 1.049 444 K CA 1.603 57.788 56.287 -0.170 0.000 0.933 444 K CB 0.116 32.540 32.500 -0.127 0.000 0.714 444 K HN 0.120 nan 8.250 nan 0.000 0.438 445 T N -0.551 113.935 114.554 -0.115 0.000 3.378 445 T HA 0.316 4.666 4.350 0.000 0.000 0.359 445 T C -0.782 173.885 174.700 -0.055 0.000 1.815 445 T CA -0.785 61.265 62.100 -0.084 0.000 1.509 445 T CB 0.568 69.399 68.868 -0.062 0.000 1.049 445 T HN -0.027 nan 8.240 nan 0.000 0.705 446 K N 3.034 123.402 120.400 -0.053 0.000 2.036 446 K HA 0.006 4.326 4.320 0.000 0.000 0.246 446 K C 0.170 176.797 176.600 0.044 0.000 1.189 446 K CA 0.378 56.682 56.287 0.029 0.000 1.255 446 K CB -0.252 32.292 32.500 0.073 0.000 0.909 446 K HN 0.760 nan 8.250 nan 0.000 0.382 447 Q N 2.912 122.732 119.800 0.033 0.000 2.616 447 Q HA 0.240 4.580 4.340 0.000 0.000 0.254 447 Q C -1.843 174.168 176.000 0.018 0.000 0.975 447 Q CA -0.583 55.235 55.803 0.025 0.000 0.976 447 Q CB 0.918 29.660 28.738 0.008 0.000 1.594 447 Q HN 0.356 nan 8.270 nan 0.000 0.425 448 L N 2.052 123.288 121.223 0.022 0.000 2.279 448 L HA 0.750 5.090 4.340 0.000 0.000 0.262 448 L C -0.446 176.437 176.870 0.020 0.000 1.019 448 L CA -1.089 53.762 54.840 0.018 0.000 0.823 448 L CB 2.317 44.387 42.059 0.018 0.000 1.358 448 L HN 0.634 nan 8.230 nan 0.000 0.432 449 R N 0.990 121.503 120.500 0.021 0.000 2.561 449 R HA 0.610 4.950 4.340 0.000 0.000 0.297 449 R C -1.700 174.620 176.300 0.034 0.000 0.969 449 R CA -0.633 55.483 56.100 0.026 0.000 0.879 449 R CB 1.528 31.840 30.300 0.021 0.000 1.178 449 R HN 0.525 nan 8.270 nan 0.000 0.445 450 L N 4.359 125.608 121.223 0.044 0.000 2.301 450 L HA 0.322 4.662 4.340 0.000 0.000 0.278 450 L C -0.912 176.000 176.870 0.071 0.000 1.022 450 L CA -0.628 54.245 54.840 0.056 0.000 0.854 450 L CB 1.550 43.646 42.059 0.061 0.000 1.226 450 L HN 0.471 nan 8.230 nan 0.000 0.429 451 D N 2.342 122.781 120.400 0.064 0.000 2.347 451 D HA 0.261 4.901 4.640 0.000 0.000 0.235 451 D C -0.039 176.311 176.300 0.084 0.000 1.149 451 D CA 0.037 54.078 54.000 0.068 0.000 0.850 451 D CB 1.474 42.304 40.800 0.050 0.000 1.061 451 D HN 0.323 nan 8.370 nan 0.000 0.487 452 T N 1.500 116.118 114.554 0.107 0.000 2.895 452 T HA 0.378 4.728 4.350 0.000 0.000 0.283 452 T C 0.300 175.050 174.700 0.083 0.000 1.014 452 T CA -0.994 61.181 62.100 0.124 0.000 1.037 452 T CB 1.688 70.672 68.868 0.192 0.000 1.006 452 T HN 0.316 nan 8.240 nan 0.000 0.468 453 D N 1.118 121.541 120.400 0.038 0.000 2.530 453 D HA 0.160 4.800 4.640 0.000 0.000 0.282 453 D C 0.146 176.338 176.300 -0.181 0.000 1.204 453 D CA -0.726 53.251 54.000 -0.039 0.000 1.093 453 D CB 0.597 41.367 40.800 -0.049 0.000 1.154 453 D HN 0.452 nan 8.370 nan 0.000 0.593 454 Q N -0.830 118.771 119.800 -0.333 0.000 2.182 454 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 454 Q C -0.110 175.382 176.000 -0.847 0.000 0.861 454 Q CA -0.214 55.090 55.803 -0.831 0.000 1.098 454 Q CB 1.173 29.660 28.738 -0.418 0.000 1.188 454 Q HN 0.258 nan 8.270 nan 0.000 0.464 455 V N 1.739 121.358 119.914 -0.493 0.000 2.743 455 V HA 0.078 4.198 4.120 0.000 0.000 0.356 455 V C -0.401 175.621 176.094 -0.119 0.000 1.594 455 V CA 0.116 62.282 62.300 -0.223 0.000 1.652 455 V CB -1.148 30.624 31.823 -0.085 0.000 1.389 455 V HN 0.242 nan 8.190 nan 0.000 0.514 456 Y N 1.003 121.338 120.300 0.057 0.000 2.335 456 Y HA 0.475 5.025 4.550 0.000 0.000 0.348 456 Y C 1.515 177.531 175.900 0.194 0.000 1.280 456 Y CA -0.081 58.063 58.100 0.073 0.000 1.504 456 Y CB 0.315 38.751 38.460 -0.041 0.000 1.366 456 Y HN 0.402 nan 8.280 nan 0.000 0.621 457 G N 0.060 109.115 108.800 0.425 0.000 3.022 457 G HA2 0.177 4.137 3.960 0.000 0.000 0.157 457 G HA3 0.177 4.137 3.960 0.000 0.000 0.157 457 G C -0.804 174.282 174.900 0.310 0.000 1.468 457 G CA -0.984 44.299 45.100 0.304 0.000 1.058 457 G HN 0.694 nan 8.290 nan 0.000 0.581 458 N N -1.045 117.762 118.700 0.178 0.000 2.445 458 N HA 0.419 5.159 4.740 0.000 0.000 0.264 458 N C -0.653 174.864 175.510 0.012 0.000 1.227 458 N CA -0.294 52.784 53.050 0.045 0.000 0.963 458 N CB 1.444 39.931 38.487 0.001 0.000 1.188 458 N HN 0.182 nan 8.380 nan 0.000 0.491 459 I N 0.948 121.401 120.570 -0.194 0.000 2.412 459 I HA 0.337 4.507 4.170 0.000 0.000 0.296 459 I C -0.062 175.958 176.117 -0.162 0.000 0.987 459 I CA -0.761 60.379 61.300 -0.267 0.000 1.180 459 I CB 1.577 39.189 38.000 -0.647 0.000 1.340 459 I HN 0.478 nan 8.210 nan 0.000 0.455 460 A N 4.596 127.356 122.820 -0.101 0.000 2.302 460 A HA 0.576 4.896 4.320 0.000 0.000 0.295 460 A C 0.196 177.798 177.584 0.029 0.000 1.235 460 A CA -0.308 51.620 52.037 -0.182 0.000 0.876 460 A CB -0.095 18.618 19.000 -0.478 0.000 1.133 460 A HN 0.746 nan 8.150 nan 0.000 0.533 461 T N -0.084 114.483 114.554 0.021 0.000 2.940 461 T HA 0.544 4.894 4.350 0.000 0.000 0.288 461 T C -0.580 174.226 174.700 0.176 0.000 1.033 461 T CA -0.519 61.664 62.100 0.138 0.000 1.033 461 T CB 1.036 69.960 68.868 0.094 0.000 1.079 461 T HN 0.503 nan 8.240 nan 0.000 0.496 462 Y N 2.354 122.728 120.300 0.123 0.000 2.350 462 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 462 Y C 0.158 176.129 175.900 0.118 0.000 1.006 462 Y CA -1.087 57.052 58.100 0.064 0.000 1.166 462 Y CB 0.767 39.222 38.460 -0.008 0.000 1.168 462 Y HN 0.750 nan 8.280 nan 0.000 0.502 463 N N 6.090 124.524 118.700 -0.443 0.000 2.406 463 N HA 0.031 4.771 4.740 0.000 0.000 0.251 463 N C 0.275 175.499 175.510 -0.477 0.000 1.069 463 N CA 0.182 53.065 53.050 -0.277 0.000 0.947 463 N CB 0.046 38.420 38.487 -0.189 0.000 1.111 463 N HN 0.824 nan 8.380 nan 0.000 0.497 464 F N 1.484 121.286 119.950 -0.247 0.000 2.373 464 F HA -0.122 4.405 4.527 0.000 0.000 0.300 464 F C 1.847 177.601 175.800 -0.076 0.000 1.080 464 F CA 0.754 58.712 58.000 -0.071 0.000 1.417 464 F CB 0.482 39.544 39.000 0.105 0.000 1.070 464 F HN 0.487 nan 8.300 nan 0.000 0.546 465 E N -0.053 120.170 120.200 0.038 0.000 2.086 465 E HA -0.098 4.252 4.350 0.000 0.000 0.190 465 E C 1.375 177.957 176.600 -0.031 0.000 0.975 465 E CA 1.273 57.687 56.400 0.022 0.000 0.813 465 E CB -0.597 29.112 29.700 0.014 0.000 0.768 465 E HN 0.532 nan 8.360 nan 0.000 0.457 466 N N -1.352 117.288 118.700 -0.099 0.000 2.159 466 N HA 0.156 4.896 4.740 0.000 0.000 0.217 466 N C 0.983 176.407 175.510 -0.143 0.000 1.223 466 N CA 0.586 53.582 53.050 -0.090 0.000 0.896 466 N CB 0.827 39.273 38.487 -0.068 0.000 1.064 466 N HN 0.121 nan 8.380 nan 0.000 0.518 467 G N 0.614 109.212 108.800 -0.335 0.000 2.147 467 G HA2 -0.350 3.610 3.960 0.000 0.000 0.244 467 G HA3 -0.350 3.610 3.960 0.000 0.000 0.244 467 G C -0.261 174.450 174.900 -0.314 0.000 1.005 467 G CA 0.139 44.947 45.100 -0.486 0.000 0.713 467 G HN 0.625 nan 8.290 nan 0.000 0.515 468 R N 0.120 120.442 120.500 -0.296 0.000 2.265 468 R HA 0.490 4.830 4.340 0.000 0.000 0.314 468 R C 0.191 176.428 176.300 -0.106 0.000 1.053 468 R CA -0.535 55.485 56.100 -0.133 0.000 0.931 468 R CB 0.789 31.032 30.300 -0.095 0.000 1.024 468 R HN 0.066 nan 8.270 nan 0.000 0.457 469 V N 6.128 126.042 119.914 0.001 0.000 2.372 469 V HA 0.289 4.409 4.120 0.000 0.000 0.261 469 V C 0.467 176.532 176.094 -0.047 0.000 1.055 469 V CA -0.124 62.194 62.300 0.029 0.000 0.930 469 V CB 0.605 32.482 31.823 0.089 0.000 1.031 469 V HN 0.709 nan 8.190 nan 0.000 0.479 470 R N 3.223 123.677 120.500 -0.076 0.000 2.740 470 R HA 0.635 4.975 4.340 0.000 0.000 0.282 470 R C -1.131 175.068 176.300 -0.169 0.000 0.969 470 R CA -0.778 55.254 56.100 -0.114 0.000 0.918 470 R CB 2.232 32.487 30.300 -0.076 0.000 1.175 470 R HN 0.470 nan 8.270 nan 0.000 0.464 471 V N 3.843 123.627 119.914 -0.215 0.000 2.364 471 V HA -0.003 4.117 4.120 0.000 0.000 0.252 471 V C 0.015 176.033 176.094 -0.126 0.000 1.075 471 V CA -0.083 62.079 62.300 -0.230 0.000 1.033 471 V CB 0.290 31.977 31.823 -0.225 0.000 1.116 471 V HN 0.670 nan 8.190 nan 0.000 0.488 472 D N 3.922 124.253 120.400 -0.115 0.000 2.390 472 D HA 0.061 4.701 4.640 0.000 0.000 0.249 472 D C 1.463 177.714 176.300 -0.082 0.000 1.144 472 D CA 0.392 54.339 54.000 -0.088 0.000 0.880 472 D CB 1.591 42.338 40.800 -0.087 0.000 1.182 472 D HN 0.611 nan 8.370 nan 0.000 0.451 473 T N 0.229 114.746 114.554 -0.062 0.000 3.088 473 T HA 0.130 4.480 4.350 0.000 0.000 0.259 473 T C 1.795 176.461 174.700 -0.057 0.000 1.122 473 T CA 0.344 62.415 62.100 -0.048 0.000 1.095 473 T CB 0.007 68.855 68.868 -0.033 0.000 0.930 473 T HN 0.376 nan 8.240 nan 0.000 0.508 474 G N 1.467 110.224 108.800 -0.072 0.000 2.394 474 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 474 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 474 G C 0.745 175.582 174.900 -0.104 0.000 1.176 474 G CA -0.069 44.983 45.100 -0.082 0.000 0.786 474 G HN 0.519 nan 8.290 nan 0.000 0.533 475 S N 1.296 116.916 115.700 -0.135 0.000 2.448 475 S HA 0.329 4.799 4.470 0.000 0.000 0.279 475 S C -0.310 174.173 174.600 -0.194 0.000 1.195 475 S CA -0.523 57.563 58.200 -0.190 0.000 1.051 475 S CB 0.748 63.797 63.200 -0.251 0.000 0.948 475 S HN 0.442 nan 8.310 nan 0.000 0.493 476 N N 1.970 120.576 118.700 -0.156 0.000 2.284 476 N HA 0.187 4.927 4.740 0.000 0.000 0.300 476 N C 0.154 175.641 175.510 -0.039 0.000 1.047 476 N CA -0.690 52.311 53.050 -0.082 0.000 0.821 476 N CB 0.880 39.366 38.487 -0.001 0.000 1.337 476 N HN 0.634 nan 8.380 nan 0.000 0.482 477 W N 1.787 123.133 121.300 0.076 0.000 2.387 477 W HA -0.064 4.596 4.660 0.000 0.000 0.272 477 W C 2.025 178.596 176.519 0.086 0.000 1.224 477 W CA 0.413 57.828 57.345 0.117 0.000 1.210 477 W CB 0.322 29.925 29.460 0.238 0.000 1.125 477 W HN 0.511 nan 8.180 nan 0.000 0.572 478 S N -0.330 115.527 115.700 0.261 0.000 2.496 478 S HA -0.085 4.385 4.470 0.000 0.000 0.224 478 S C 1.262 175.918 174.600 0.094 0.000 0.996 478 S CA 0.727 59.015 58.200 0.148 0.000 0.927 478 S CB -0.117 63.134 63.200 0.085 0.000 0.774 478 S HN 0.364 nan 8.310 nan 0.000 0.524 479 E N 0.302 120.543 120.200 0.070 0.000 2.285 479 E HA -0.002 4.348 4.350 0.000 0.000 0.194 479 E C 1.534 178.157 176.600 0.037 0.000 0.997 479 E CA 0.631 57.046 56.400 0.026 0.000 0.845 479 E CB 0.145 29.834 29.700 -0.019 0.000 0.782 479 E HN 0.252 nan 8.360 nan 0.000 0.491 480 V N 0.472 120.436 119.914 0.083 0.000 2.690 480 V HA -0.071 4.049 4.120 0.000 0.000 0.240 480 V C 2.026 178.203 176.094 0.137 0.000 1.078 480 V CA 0.442 62.801 62.300 0.100 0.000 1.102 480 V CB -0.074 31.809 31.823 0.101 0.000 0.800 480 V HN 0.176 nan 8.190 nan 0.000 0.479 481 L N 0.491 121.838 121.223 0.208 0.000 1.997 481 L HA -0.198 4.143 4.340 0.000 0.000 0.216 481 L C -0.100 176.796 176.870 0.042 0.000 1.074 481 L CA 2.268 57.192 54.840 0.140 0.000 0.763 481 L CB -1.881 40.282 42.059 0.174 0.000 0.890 481 L HN 0.339 nan 8.230 nan 0.000 0.434 482 P HA -0.208 nan 4.420 nan 0.000 0.216 482 P C 1.479 178.787 177.300 0.013 0.000 1.157 482 P CA 1.296 64.409 63.100 0.022 0.000 0.880 482 P CB -0.076 31.639 31.700 0.026 0.000 0.791 483 Q N -0.593 119.221 119.800 0.023 0.000 2.061 483 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 483 Q C 2.361 178.368 176.000 0.011 0.000 0.984 483 Q CA 1.388 57.204 55.803 0.022 0.000 0.846 483 Q CB -1.244 27.514 28.738 0.033 0.000 0.902 483 Q HN 0.359 nan 8.270 nan 0.000 0.421 484 I N 1.167 121.738 120.570 0.001 0.000 2.118 484 I HA -0.357 3.813 4.170 0.000 0.000 0.241 484 I C 2.434 178.505 176.117 -0.075 0.000 1.070 484 I CA 1.581 62.855 61.300 -0.045 0.000 1.327 484 I CB -0.451 37.474 38.000 -0.125 0.000 1.034 484 I HN 0.299 nan 8.210 nan 0.000 0.405 485 Q N 0.122 119.870 119.800 -0.085 0.000 2.291 485 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 485 Q C 1.729 177.718 176.000 -0.019 0.000 0.976 485 Q CA 0.977 56.742 55.803 -0.064 0.000 0.875 485 Q CB -0.021 28.691 28.738 -0.043 0.000 0.927 485 Q HN 0.481 nan 8.270 nan 0.000 0.450 486 E N -0.321 119.875 120.200 -0.007 0.000 2.447 486 E HA -0.020 4.330 4.350 0.000 0.000 0.195 486 E C 1.263 177.871 176.600 0.013 0.000 1.028 486 E CA 0.898 57.303 56.400 0.007 0.000 0.876 486 E CB 0.756 30.463 29.700 0.011 0.000 0.885 486 E HN 0.373 nan 8.360 nan 0.000 0.500 487 T N -1.761 112.800 114.554 0.011 0.000 3.231 487 T HA 0.141 4.491 4.350 0.000 0.000 0.292 487 T C 0.364 175.077 174.700 0.023 0.000 1.001 487 T CA -0.288 61.824 62.100 0.021 0.000 0.920 487 T CB 0.037 68.922 68.868 0.028 0.000 1.140 487 T HN -0.009 nan 8.240 nan 0.000 0.525 488 T N -0.632 113.931 114.554 0.016 0.000 2.906 488 T HA 0.810 5.160 4.350 0.000 0.000 0.295 488 T C -0.479 174.238 174.700 0.029 0.000 1.061 488 T CA -0.756 61.357 62.100 0.021 0.000 1.000 488 T CB 1.751 70.624 68.868 0.008 0.000 1.103 488 T HN 0.386 nan 8.240 nan 0.000 0.486 489 A N 2.332 125.175 122.820 0.039 0.000 2.276 489 A HA 0.624 4.944 4.320 0.000 0.000 0.300 489 A C 0.463 178.085 177.584 0.063 0.000 1.235 489 A CA -0.791 51.279 52.037 0.055 0.000 0.867 489 A CB 0.268 19.304 19.000 0.060 0.000 1.137 489 A HN 0.846 nan 8.150 nan 0.000 0.527 490 R N 3.217 123.759 120.500 0.070 0.000 2.265 490 R HA 0.522 4.862 4.340 0.000 0.000 0.314 490 R C -1.299 175.053 176.300 0.088 0.000 1.053 490 R CA -0.096 56.049 56.100 0.076 0.000 0.931 490 R CB 0.274 30.611 30.300 0.061 0.000 1.024 490 R HN 0.710 nan 8.270 nan 0.000 0.457 491 I N 6.568 127.216 120.570 0.131 0.000 2.466 491 I HA 0.351 4.521 4.170 0.000 0.000 0.289 491 I C -0.306 175.956 176.117 0.241 0.000 1.026 491 I CA -0.775 60.628 61.300 0.172 0.000 1.078 491 I CB 2.052 40.229 38.000 0.296 0.000 1.249 491 I HN 0.471 nan 8.210 nan 0.000 0.429 492 I N 5.967 126.553 120.570 0.026 0.000 2.404 492 I HA 0.446 4.616 4.170 0.000 0.000 0.293 492 I C -1.093 174.925 176.117 -0.165 0.000 0.992 492 I CA -0.661 60.614 61.300 -0.043 0.000 1.149 492 I CB 1.859 39.739 38.000 -0.199 0.000 1.315 492 I HN 0.379 nan 8.210 nan 0.000 0.446 493 F N 6.705 126.363 119.950 -0.487 0.000 2.573 493 F HA 0.391 4.918 4.527 0.000 0.000 0.316 493 F C -0.546 174.971 175.800 -0.472 0.000 1.148 493 F CA -1.075 56.495 58.000 -0.718 0.000 0.940 493 F CB 1.445 39.520 39.000 -1.541 0.000 1.214 493 F HN 0.521 nan 8.300 nan 0.000 0.448 494 N N 3.068 121.220 118.700 -0.913 0.000 2.761 494 N HA 0.246 4.986 4.740 0.000 0.000 0.317 494 N C 0.647 175.637 175.510 -0.867 0.000 1.546 494 N CA -0.045 52.584 53.050 -0.701 0.000 1.015 494 N CB 0.505 38.772 38.487 -0.366 0.000 1.343 494 N HN 0.715 nan 8.380 nan 0.000 0.504 495 G N 0.314 108.150 108.800 -1.607 0.000 2.539 495 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 495 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 495 G C 1.319 175.942 174.900 -0.461 0.000 1.141 495 G CA 0.065 44.492 45.100 -1.123 0.000 0.806 495 G HN 0.409 nan 8.290 nan 0.000 0.533 496 K N -0.110 120.059 120.400 -0.385 0.000 1.973 496 K HA -0.037 4.283 4.320 0.000 0.000 0.210 496 K C 0.542 177.114 176.600 -0.046 0.000 1.045 496 K CA 1.513 57.771 56.287 -0.049 0.000 0.937 496 K CB 0.171 32.675 32.500 0.007 0.000 0.721 496 K HN 0.039 nan 8.250 nan 0.000 0.438 497 D N -0.637 119.702 120.400 -0.103 0.000 2.636 497 D HA 0.129 4.769 4.640 0.000 0.000 0.270 497 D C -0.321 175.897 176.300 -0.137 0.000 1.430 497 D CA -0.089 53.862 54.000 -0.082 0.000 0.796 497 D CB 1.051 41.827 40.800 -0.040 0.000 1.117 497 D HN 0.102 nan 8.370 nan 0.000 0.480 498 L N -0.828 120.276 121.223 -0.198 0.000 5.174 498 L HA -0.280 4.060 4.340 0.000 0.000 0.420 498 L C -0.224 176.543 176.870 -0.171 0.000 0.973 498 L CA 0.909 55.613 54.840 -0.228 0.000 1.381 498 L CB -2.623 39.248 42.059 -0.313 0.000 1.819 498 L HN 0.142 nan 8.230 nan 0.000 0.645 499 N N 0.454 119.067 118.700 -0.145 0.000 2.518 499 N HA 0.394 5.134 4.740 0.000 0.000 0.266 499 N C 0.374 175.798 175.510 -0.144 0.000 1.196 499 N CA -0.256 52.728 53.050 -0.111 0.000 0.947 499 N CB 0.440 38.886 38.487 -0.068 0.000 1.098 499 N HN 0.214 nan 8.380 nan 0.000 0.450 500 L N 2.064 123.214 121.223 -0.121 0.000 2.407 500 L HA 0.196 4.536 4.340 0.000 0.000 0.282 500 L C -0.608 176.207 176.870 -0.092 0.000 1.110 500 L CA -0.582 54.179 54.840 -0.131 0.000 0.863 500 L CB -0.051 41.943 42.059 -0.108 0.000 1.207 500 L HN 0.246 nan 8.230 nan 0.000 0.454 501 V N 3.236 123.108 119.914 -0.070 0.000 2.407 501 V HA 0.255 4.375 4.120 0.000 0.000 0.278 501 V C 0.188 176.365 176.094 0.139 0.000 1.037 501 V CA -0.687 61.641 62.300 0.045 0.000 0.900 501 V CB 1.558 33.463 31.823 0.136 0.000 0.983 501 V HN 0.717 nan 8.190 nan 0.000 0.459 502 E N 5.542 125.797 120.200 0.093 0.000 2.151 502 E HA 0.558 4.908 4.350 0.000 0.000 0.275 502 E C -0.926 175.738 176.600 0.107 0.000 0.936 502 E CA -0.862 55.604 56.400 0.110 0.000 0.777 502 E CB 1.089 30.810 29.700 0.034 0.000 1.108 502 E HN 0.524 nan 8.360 nan 0.000 0.401 503 R N 3.320 123.904 120.500 0.140 0.000 2.795 503 R HA 0.514 4.854 4.340 0.000 0.000 0.275 503 R C -0.706 175.639 176.300 0.075 0.000 0.981 503 R CA -0.856 55.232 56.100 -0.020 0.000 0.917 503 R CB 1.892 31.916 30.300 -0.459 0.000 1.202 503 R HN 0.618 nan 8.270 nan 0.000 0.469 504 R N 1.574 122.152 120.500 0.128 0.000 2.480 504 R HA 0.535 4.875 4.340 0.000 0.000 0.306 504 R C -0.526 175.807 176.300 0.056 0.000 0.958 504 R CA -0.789 55.377 56.100 0.111 0.000 0.861 504 R CB 1.534 31.908 30.300 0.123 0.000 1.171 504 R HN 0.350 nan 8.270 nan 0.000 0.445 505 I N 1.700 122.286 120.570 0.026 0.000 2.493 505 I HA 0.364 4.534 4.170 0.000 0.000 0.298 505 I C 0.261 176.396 176.117 0.030 0.000 0.998 505 I CA -0.637 60.669 61.300 0.011 0.000 1.137 505 I CB 1.996 39.981 38.000 -0.024 0.000 1.310 505 I HN 0.582 nan 8.210 nan 0.000 0.445 506 A N 4.353 127.198 122.820 0.042 0.000 2.484 506 A HA 0.710 5.030 4.320 0.000 0.000 0.268 506 A C 0.109 177.717 177.584 0.040 0.000 1.114 506 A CA 0.004 52.071 52.037 0.049 0.000 0.780 506 A CB -0.427 18.614 19.000 0.068 0.000 1.061 506 A HN 0.871 nan 8.150 nan 0.000 0.505 507 A N 2.807 125.648 122.820 0.035 0.000 2.380 507 A HA 0.660 4.980 4.320 0.000 0.000 0.315 507 A C -0.222 177.380 177.584 0.029 0.000 1.101 507 A CA -0.562 51.493 52.037 0.030 0.000 0.771 507 A CB 1.062 20.079 19.000 0.028 0.000 1.287 507 A HN 0.983 nan 8.150 nan 0.000 0.436 508 V N 2.420 122.349 119.914 0.024 0.000 2.585 508 V HA 0.086 4.206 4.120 0.000 0.000 0.296 508 V C 0.360 176.465 176.094 0.019 0.000 1.035 508 V CA -0.162 62.151 62.300 0.023 0.000 1.084 508 V CB 0.761 32.595 31.823 0.019 0.000 0.953 508 V HN 0.816 nan 8.190 nan 0.000 0.483 509 N N 6.795 125.507 118.700 0.020 0.000 2.609 509 N HA 0.317 5.057 4.740 0.000 0.000 0.234 509 N C -1.740 173.778 175.510 0.014 0.000 1.001 509 N CA -2.232 50.828 53.050 0.017 0.000 0.926 509 N CB 1.771 40.269 38.487 0.019 0.000 1.130 509 N HN 0.200 nan 8.380 nan 0.000 0.510 510 P HA -0.203 nan 4.420 nan 0.000 0.219 510 P C 0.795 178.100 177.300 0.009 0.000 1.161 510 P CA 1.736 64.841 63.100 0.008 0.000 0.909 510 P CB 0.073 31.776 31.700 0.005 0.000 0.793 511 S N -2.802 112.903 115.700 0.009 0.000 2.701 511 S HA 0.021 4.491 4.470 0.000 0.000 0.220 511 S C 0.477 175.083 174.600 0.010 0.000 0.954 511 S CA -0.042 58.163 58.200 0.008 0.000 0.936 511 S CB -0.665 62.539 63.200 0.007 0.000 0.777 511 S HN 0.079 nan 8.310 nan 0.000 0.518 512 D N 1.240 121.648 120.400 0.012 0.000 2.473 512 D HA 0.321 4.961 4.640 0.000 0.000 0.253 512 D C -2.293 174.016 176.300 0.016 0.000 1.233 512 D CA -2.082 51.926 54.000 0.014 0.000 0.908 512 D CB 2.208 43.018 40.800 0.016 0.000 1.170 512 D HN -0.128 nan 8.370 nan 0.000 0.558 513 P HA -0.196 nan 4.420 nan 0.000 0.214 513 P C 1.714 179.026 177.300 0.020 0.000 1.172 513 P CA 0.623 63.733 63.100 0.016 0.000 0.925 513 P CB 0.279 31.988 31.700 0.014 0.000 0.793 514 L N -0.165 121.071 121.223 0.022 0.000 2.081 514 L HA -0.189 4.151 4.340 0.000 0.000 0.212 514 L C 1.792 178.681 176.870 0.032 0.000 1.080 514 L CA 2.053 56.909 54.840 0.028 0.000 0.754 514 L CB -1.165 40.911 42.059 0.029 0.000 0.893 514 L HN -0.078 nan 8.230 nan 0.000 0.433 515 E N -1.305 118.912 120.200 0.029 0.000 2.435 515 E HA -0.009 4.341 4.350 0.000 0.000 0.195 515 E C 1.870 178.487 176.600 0.029 0.000 1.029 515 E CA 0.969 57.388 56.400 0.031 0.000 0.865 515 E CB -0.193 29.524 29.700 0.028 0.000 0.833 515 E HN 0.517 nan 8.360 nan 0.000 0.510 516 T N 0.158 114.727 114.554 0.026 0.000 3.081 516 T HA 0.001 4.351 4.350 0.000 0.000 0.255 516 T C 1.672 176.389 174.700 0.028 0.000 1.113 516 T CA 0.644 62.759 62.100 0.024 0.000 1.082 516 T CB 0.061 68.940 68.868 0.019 0.000 0.939 516 T HN 0.085 nan 8.240 nan 0.000 0.506 517 T N 1.849 116.422 114.554 0.032 0.000 3.007 517 T HA 0.044 4.394 4.350 0.000 0.000 0.270 517 T C 0.825 175.552 174.700 0.044 0.000 1.107 517 T CA 0.755 62.877 62.100 0.036 0.000 1.118 517 T CB -0.022 68.869 68.868 0.038 0.000 0.889 517 T HN 0.374 nan 8.240 nan 0.000 0.506 518 K N 1.857 122.283 120.400 0.045 0.000 2.237 518 K HA 0.277 4.597 4.320 0.000 0.000 0.270 518 K C -2.639 173.990 176.600 0.048 0.000 1.015 518 K CA -1.884 54.434 56.287 0.052 0.000 0.949 518 K CB 0.259 32.790 32.500 0.052 0.000 0.976 518 K HN -0.041 nan 8.250 nan 0.000 0.472 519 P HA -0.066 nan 4.420 nan 0.000 0.267 519 P C -0.997 176.324 177.300 0.035 0.000 1.200 519 P CA 0.147 63.276 63.100 0.048 0.000 0.772 519 P CB 0.412 32.148 31.700 0.060 0.000 0.855 520 D N 2.182 122.596 120.400 0.023 0.000 2.425 520 D HA 0.159 4.799 4.640 0.000 0.000 0.247 520 D C 0.047 176.352 176.300 0.009 0.000 1.147 520 D CA 0.543 54.551 54.000 0.013 0.000 0.879 520 D CB 0.385 41.189 40.800 0.006 0.000 1.179 520 D HN 0.184 nan 8.370 nan 0.000 0.456 521 M N 2.022 121.626 119.600 0.006 0.000 2.243 521 M HA 0.209 4.689 4.480 0.000 0.000 0.324 521 M C -0.618 175.676 176.300 -0.010 0.000 1.031 521 M CA -0.486 54.813 55.300 -0.001 0.000 0.949 521 M CB 1.652 34.255 32.600 0.004 0.000 1.615 521 M HN 0.259 nan 8.290 nan 0.000 0.430 522 T N 2.203 116.745 114.554 -0.020 0.000 2.902 522 T HA 0.374 4.724 4.350 0.000 0.000 0.283 522 T C 0.852 175.536 174.700 -0.027 0.000 1.009 522 T CA -0.936 61.148 62.100 -0.026 0.000 1.051 522 T CB 1.121 69.969 68.868 -0.033 0.000 0.999 522 T HN 0.777 nan 8.240 nan 0.000 0.474 523 L N 1.774 122.982 121.223 -0.024 0.000 2.051 523 L HA -0.095 4.245 4.340 0.000 0.000 0.214 523 L C 2.536 179.381 176.870 -0.042 0.000 1.076 523 L CA 2.078 56.911 54.840 -0.011 0.000 0.758 523 L CB -0.760 41.298 42.059 -0.002 0.000 0.890 523 L HN 0.933 nan 8.230 nan 0.000 0.433 524 K N -0.955 119.408 120.400 -0.061 0.000 2.057 524 K HA -0.242 4.078 4.320 0.000 0.000 0.206 524 K C 2.098 178.658 176.600 -0.067 0.000 1.050 524 K CA 1.623 57.861 56.287 -0.081 0.000 0.935 524 K CB -0.106 32.355 32.500 -0.065 0.000 0.715 524 K HN 0.317 nan 8.250 nan 0.000 0.439 525 E N 0.258 120.426 120.200 -0.053 0.000 2.208 525 E HA -0.032 4.318 4.350 0.000 0.000 0.193 525 E C 1.531 178.092 176.600 -0.066 0.000 0.988 525 E CA 1.081 57.448 56.400 -0.055 0.000 0.828 525 E CB -0.038 29.628 29.700 -0.056 0.000 0.763 525 E HN 0.417 nan 8.360 nan 0.000 0.478 526 A N 0.136 122.923 122.820 -0.055 0.000 1.873 526 A HA -0.134 4.186 4.320 0.000 0.000 0.215 526 A C 1.928 179.498 177.584 -0.023 0.000 1.186 526 A CA 1.187 53.192 52.037 -0.054 0.000 0.616 526 A CB -0.616 18.373 19.000 -0.019 0.000 0.823 526 A HN 0.294 nan 8.150 nan 0.000 0.442 527 L N -0.053 121.166 121.223 -0.006 0.000 2.187 527 L HA -0.149 4.191 4.340 0.000 0.000 0.213 527 L C 2.289 179.312 176.870 0.256 0.000 1.100 527 L CA 1.851 56.740 54.840 0.082 0.000 0.765 527 L CB -0.618 41.222 42.059 -0.365 0.000 0.904 527 L HN 0.382 nan 8.230 nan 0.000 0.437 528 K N -0.419 120.043 120.400 0.104 0.000 2.116 528 K HA -0.006 4.314 4.320 0.000 0.000 0.203 528 K C 1.885 178.498 176.600 0.021 0.000 1.052 528 K CA 1.494 57.845 56.287 0.106 0.000 0.952 528 K CB -0.085 32.436 32.500 0.036 0.000 0.729 528 K HN 0.436 nan 8.250 nan 0.000 0.446 529 I N -3.431 117.093 120.570 -0.076 0.000 3.603 529 I HA 0.193 4.363 4.170 0.000 0.000 0.297 529 I C 1.858 177.859 176.117 -0.194 0.000 1.269 529 I CA 0.386 61.577 61.300 -0.182 0.000 1.361 529 I CB 0.298 38.049 38.000 -0.416 0.000 1.063 529 I HN -0.123 nan 8.210 nan 0.000 0.448 530 A N 0.835 123.533 122.820 -0.202 0.000 1.963 530 A HA 0.313 4.633 4.320 0.000 0.000 0.207 530 A C 1.583 178.846 177.584 -0.535 0.000 1.243 530 A CA 0.582 52.359 52.037 -0.432 0.000 0.728 530 A CB -0.448 18.187 19.000 -0.608 0.000 0.895 530 A HN 0.401 nan 8.150 nan 0.000 0.467 531 F N -1.531 118.440 119.950 0.034 0.000 2.712 531 F HA 0.422 4.949 4.527 0.000 0.000 0.297 531 F C 1.690 177.539 175.800 0.082 0.000 1.114 531 F CA 0.508 58.539 58.000 0.052 0.000 1.305 531 F CB 0.791 39.762 39.000 -0.048 0.000 1.086 531 F HN 0.359 nan 8.300 nan 0.000 0.599 532 G N 0.063 108.977 108.800 0.190 0.000 2.148 532 G HA2 -0.215 3.745 3.960 0.000 0.000 0.157 532 G HA3 -0.215 3.745 3.960 0.000 0.000 0.157 532 G C 0.049 174.954 174.900 0.009 0.000 1.012 532 G CA -0.856 44.284 45.100 0.067 0.000 0.677 532 G HN 0.072 nan 8.290 nan 0.000 0.506 533 F N 1.809 121.819 119.950 0.101 0.000 2.545 533 F HA 0.433 4.960 4.527 0.000 0.000 0.348 533 F C 1.068 176.878 175.800 0.018 0.000 1.163 533 F CA 0.960 58.998 58.000 0.063 0.000 1.331 533 F CB 0.641 39.648 39.000 0.012 0.000 1.138 533 F HN 0.473 nan 8.300 nan 0.000 0.602 534 N N -0.280 118.545 118.700 0.209 0.000 2.732 534 N HA 0.312 5.052 4.740 0.000 0.000 0.259 534 N C -1.957 173.625 175.510 0.120 0.000 1.402 534 N CA -1.200 51.921 53.050 0.117 0.000 0.829 534 N CB 1.124 39.641 38.487 0.051 0.000 1.495 534 N HN 0.527 nan 8.380 nan 0.000 0.511 535 E N -0.297 119.951 120.200 0.080 0.000 2.969 535 E HA 0.302 4.652 4.350 0.000 0.000 0.213 535 E C -1.983 174.652 176.600 0.057 0.000 1.107 535 E CA -1.519 54.925 56.400 0.075 0.000 1.007 535 E CB 1.152 30.888 29.700 0.059 0.000 1.326 535 E HN 0.450 nan 8.360 nan 0.000 0.432 536 P HA -0.131 nan 4.420 nan 0.000 0.217 536 P C 0.007 177.333 177.300 0.042 0.000 1.150 536 P CA 1.131 64.257 63.100 0.044 0.000 0.832 536 P CB 0.207 31.932 31.700 0.042 0.000 0.787 537 N N -1.852 116.878 118.700 0.050 0.000 2.416 537 N HA 0.284 5.024 4.740 0.000 0.000 0.267 537 N C 0.759 176.297 175.510 0.046 0.000 1.294 537 N CA 0.367 53.444 53.050 0.045 0.000 0.891 537 N CB 0.612 39.126 38.487 0.046 0.000 1.238 537 N HN 0.019 nan 8.380 nan 0.000 0.508 538 G N 1.070 109.898 108.800 0.047 0.000 2.328 538 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 538 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 538 G C -0.035 174.898 174.900 0.056 0.000 1.014 538 G CA 0.079 45.206 45.100 0.045 0.000 0.620 538 G HN 0.450 nan 8.290 nan 0.000 0.530 539 N N 0.677 119.418 118.700 0.068 0.000 2.422 539 N HA 0.524 5.264 4.740 0.000 0.000 0.264 539 N C -0.042 175.537 175.510 0.114 0.000 1.063 539 N CA -0.720 52.383 53.050 0.089 0.000 0.959 539 N CB 1.483 40.026 38.487 0.093 0.000 1.087 539 N HN 0.283 nan 8.380 nan 0.000 0.483 540 L N 2.840 124.138 121.223 0.124 0.000 2.461 540 L HA 0.138 4.478 4.340 0.000 0.000 0.272 540 L C -0.068 176.955 176.870 0.256 0.000 1.197 540 L CA 0.661 55.594 54.840 0.155 0.000 0.836 540 L CB 0.178 42.288 42.059 0.085 0.000 1.105 540 L HN 0.715 nan 8.230 nan 0.000 0.477 541 Q N 2.689 122.718 119.800 0.382 0.000 2.721 541 Q HA 0.184 4.524 4.340 0.000 0.000 0.282 541 Q C -1.253 175.063 176.000 0.525 0.000 0.932 541 Q CA -0.816 55.277 55.803 0.484 0.000 0.816 541 Q CB 0.690 29.604 28.738 0.294 0.000 1.506 541 Q HN 0.524 nan 8.270 nan 0.000 0.399 542 Y N 1.626 122.083 120.300 0.262 0.000 3.173 542 Y HA 0.226 4.776 4.550 0.000 0.000 0.210 542 Y C 0.205 176.102 175.900 -0.005 0.000 0.894 542 Y CA 0.704 58.684 58.100 -0.200 0.000 0.986 542 Y CB 0.589 38.917 38.460 -0.220 0.000 1.094 542 Y HN 0.679 nan 8.280 nan 0.000 0.463 543 Q N 0.745 120.491 119.800 -0.091 0.000 2.771 543 Q HA 0.297 4.637 4.340 0.000 0.000 0.239 543 Q C 0.201 176.250 176.000 0.081 0.000 1.231 543 Q CA 0.309 56.038 55.803 -0.123 0.000 1.056 543 Q CB 0.373 29.006 28.738 -0.176 0.000 1.284 543 Q HN 0.973 nan 8.270 nan 0.000 0.558 544 G N 2.036 110.889 108.800 0.088 0.000 2.179 544 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 544 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 544 G C 0.022 175.017 174.900 0.159 0.000 0.977 544 G CA -0.107 45.055 45.100 0.104 0.000 0.641 544 G HN 0.397 nan 8.290 nan 0.000 0.533 545 K N 1.141 121.701 120.400 0.266 0.000 2.293 545 K HA 0.307 4.627 4.320 0.000 0.000 0.267 545 K C -0.418 176.442 176.600 0.434 0.000 1.010 545 K CA -0.769 55.712 56.287 0.324 0.000 0.875 545 K CB 1.364 34.125 32.500 0.435 0.000 1.106 545 K HN 0.258 nan 8.250 nan 0.000 0.450 546 D N 2.604 123.186 120.400 0.303 0.000 2.400 546 D HA -0.065 4.575 4.640 0.000 0.000 0.238 546 D C 1.066 177.660 176.300 0.489 0.000 1.157 546 D CA -0.100 54.095 54.000 0.325 0.000 0.889 546 D CB 0.938 41.860 40.800 0.204 0.000 1.199 546 D HN 0.368 nan 8.370 nan 0.000 0.436 547 I N 2.932 123.796 120.570 0.489 0.000 2.657 547 I HA -0.252 3.918 4.170 0.000 0.000 0.261 547 I C 2.231 178.779 176.117 0.718 0.000 1.212 547 I CA 1.745 63.392 61.300 0.577 0.000 1.453 547 I CB -0.566 37.616 38.000 0.304 0.000 1.092 547 I HN 0.561 nan 8.210 nan 0.000 0.452 548 T N -2.837 112.011 114.554 0.490 0.000 2.995 548 T HA -0.071 4.279 4.350 0.000 0.000 0.269 548 T C 1.429 176.234 174.700 0.175 0.000 1.091 548 T CA 0.952 63.206 62.100 0.257 0.000 1.128 548 T CB -0.580 68.287 68.868 -0.001 0.000 0.891 548 T HN 0.510 nan 8.240 nan 0.000 0.492 549 E N 0.242 120.523 120.200 0.135 0.000 2.494 549 E HA 0.233 4.583 4.350 0.000 0.000 0.193 549 E C -0.627 175.758 176.600 -0.359 0.000 1.074 549 E CA -0.018 56.292 56.400 -0.150 0.000 0.867 549 E CB -0.092 29.439 29.700 -0.281 0.000 0.924 549 E HN 0.561 nan 8.360 nan 0.000 0.502 550 F N -0.068 120.032 119.950 0.250 0.000 2.618 550 F HA 0.388 4.915 4.527 0.000 0.000 0.332 550 F C -0.044 175.892 175.800 0.226 0.000 1.061 550 F CA -1.366 56.751 58.000 0.195 0.000 0.974 550 F CB 1.507 40.596 39.000 0.149 0.000 1.310 550 F HN -0.290 nan 8.300 nan 0.000 0.491 551 D N 0.332 120.906 120.400 0.290 0.000 2.629 551 D HA 0.403 5.043 4.640 0.000 0.000 0.250 551 D C -1.435 174.873 176.300 0.014 0.000 1.126 551 D CA -0.336 53.813 54.000 0.249 0.000 0.852 551 D CB 0.945 41.863 40.800 0.195 0.000 1.335 551 D HN 0.120 nan 8.370 nan 0.000 0.518 552 F N 2.409 122.362 119.950 0.004 0.000 2.410 552 F HA 0.412 4.939 4.527 0.000 0.000 0.348 552 F C 0.972 176.523 175.800 -0.415 0.000 1.106 552 F CA -0.344 57.496 58.000 -0.267 0.000 1.163 552 F CB 0.854 39.739 39.000 -0.190 0.000 1.129 552 F HN 0.122 nan 8.300 nan 0.000 0.516 553 N N 3.439 121.802 118.700 -0.561 0.000 2.225 553 N HA 0.545 5.285 4.740 0.000 0.000 0.298 553 N C -1.562 173.519 175.510 -0.715 0.000 1.076 553 N CA -0.513 52.261 53.050 -0.459 0.000 0.792 553 N CB 2.367 40.752 38.487 -0.172 0.000 1.498 553 N HN 0.291 nan 8.380 nan 0.000 0.474 554 F N -0.229 119.772 119.950 0.084 0.000 2.603 554 F HA 0.272 4.799 4.527 0.000 0.000 0.317 554 F C 0.336 176.171 175.800 0.057 0.000 1.066 554 F CA -1.099 56.944 58.000 0.071 0.000 0.941 554 F CB 1.008 40.046 39.000 0.063 0.000 1.291 554 F HN 0.376 nan 8.300 nan 0.000 0.472 555 D N -0.146 120.398 120.400 0.240 0.000 2.398 555 D HA 0.096 4.736 4.640 0.000 0.000 0.247 555 D C 0.707 177.088 176.300 0.134 0.000 1.227 555 D CA -0.331 53.757 54.000 0.148 0.000 0.980 555 D CB 0.484 41.351 40.800 0.112 0.000 1.106 555 D HN 0.651 nan 8.370 nan 0.000 0.493 556 Q N -0.580 119.272 119.800 0.085 0.000 2.077 556 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 556 Q C 1.973 178.000 176.000 0.045 0.000 0.989 556 Q CA 1.852 57.691 55.803 0.061 0.000 0.853 556 Q CB -0.171 28.591 28.738 0.042 0.000 0.907 556 Q HN 0.494 nan 8.270 nan 0.000 0.418 557 Q N -0.215 119.612 119.800 0.045 0.000 1.985 557 Q HA -0.166 4.174 4.340 0.000 0.000 0.207 557 Q C 2.195 178.204 176.000 0.015 0.000 0.996 557 Q CA 2.295 58.116 55.803 0.029 0.000 0.851 557 Q CB -0.750 28.009 28.738 0.035 0.000 0.921 557 Q HN 0.315 nan 8.270 nan 0.000 0.418 558 T N 0.113 114.694 114.554 0.044 0.000 2.699 558 T HA -0.232 4.118 4.350 0.000 0.000 0.268 558 T C 1.967 176.598 174.700 -0.115 0.000 1.036 558 T CA 1.401 63.508 62.100 0.011 0.000 1.147 558 T CB -0.567 68.392 68.868 0.152 0.000 0.862 558 T HN 0.293 nan 8.240 nan 0.000 0.446 559 S N 0.368 116.049 115.700 -0.033 0.000 2.359 559 S HA -0.215 4.255 4.470 0.000 0.000 0.222 559 S C 2.233 176.757 174.600 -0.127 0.000 1.038 559 S CA 1.350 59.493 58.200 -0.096 0.000 1.051 559 S CB -0.388 62.845 63.200 0.055 0.000 0.944 559 S HN 0.381 nan 8.310 nan 0.000 0.433 560 Q N 1.291 121.055 119.800 -0.060 0.000 2.030 560 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 560 Q C 2.207 178.158 176.000 -0.082 0.000 0.986 560 Q CA 1.470 57.240 55.803 -0.055 0.000 0.843 560 Q CB -1.231 27.491 28.738 -0.027 0.000 0.904 560 Q HN 0.585 nan 8.270 nan 0.000 0.420 561 N N 1.024 119.673 118.700 -0.085 0.000 2.018 561 N HA -0.161 4.579 4.740 0.000 0.000 0.196 561 N C 1.749 177.177 175.510 -0.137 0.000 1.043 561 N CA 1.352 54.347 53.050 -0.091 0.000 0.856 561 N CB -0.222 38.221 38.487 -0.075 0.000 1.042 561 N HN 0.171 nan 8.380 nan 0.000 0.423 562 I N 1.400 121.834 120.570 -0.228 0.000 2.208 562 I HA -0.255 3.915 4.170 0.000 0.000 0.245 562 I C 2.453 178.442 176.117 -0.212 0.000 1.097 562 I CA 1.140 62.264 61.300 -0.294 0.000 1.363 562 I CB -1.105 36.540 38.000 -0.591 0.000 1.051 562 I HN 0.368 nan 8.210 nan 0.000 0.413 563 K N 1.358 121.651 120.400 -0.179 0.000 2.057 563 K HA -0.197 4.123 4.320 0.000 0.000 0.207 563 K C 1.785 178.336 176.600 -0.083 0.000 1.049 563 K CA 1.734 57.953 56.287 -0.113 0.000 0.931 563 K CB -0.036 32.416 32.500 -0.080 0.000 0.714 563 K HN 0.221 nan 8.250 nan 0.000 0.440 564 N N 1.033 119.687 118.700 -0.077 0.000 2.289 564 N HA -0.139 4.601 4.740 0.000 0.000 0.184 564 N C 1.663 177.137 175.510 -0.059 0.000 1.016 564 N CA 1.148 54.164 53.050 -0.057 0.000 0.872 564 N CB -0.053 38.405 38.487 -0.049 0.000 0.973 564 N HN 0.411 nan 8.380 nan 0.000 0.433 565 Q N 0.315 120.068 119.800 -0.078 0.000 1.994 565 Q HA 0.063 4.404 4.340 0.000 0.000 0.198 565 Q C 2.077 178.035 176.000 -0.069 0.000 0.976 565 Q CA 0.682 56.441 55.803 -0.073 0.000 0.828 565 Q CB -0.252 28.431 28.738 -0.091 0.000 0.894 565 Q HN 0.327 nan 8.270 nan 0.000 0.432 566 L N 0.685 121.858 121.223 -0.084 0.000 2.263 566 L HA -0.236 4.104 4.340 0.000 0.000 0.216 566 L C 2.404 179.245 176.870 -0.048 0.000 1.111 566 L CA 0.818 55.616 54.840 -0.069 0.000 0.773 566 L CB -0.612 41.400 42.059 -0.078 0.000 0.906 566 L HN 0.242 nan 8.230 nan 0.000 0.439 567 A N 0.296 123.088 122.820 -0.046 0.000 1.840 567 A HA -0.169 4.151 4.320 0.000 0.000 0.214 567 A C 2.020 179.587 177.584 -0.028 0.000 1.198 567 A CA 1.193 53.211 52.037 -0.033 0.000 0.608 567 A CB -0.412 18.570 19.000 -0.031 0.000 0.839 567 A HN 0.432 nan 8.150 nan 0.000 0.443 568 E N -0.337 119.845 120.200 -0.031 0.000 2.515 568 E HA 0.023 4.374 4.350 0.000 0.000 0.201 568 E C 1.032 177.617 176.600 -0.025 0.000 1.071 568 E CA 0.244 56.629 56.400 -0.025 0.000 0.880 568 E CB -0.129 29.555 29.700 -0.026 0.000 0.828 568 E HN 0.560 nan 8.360 nan 0.000 0.540 569 L N 0.172 121.377 121.223 -0.029 0.000 2.664 569 L HA 0.108 4.448 4.340 0.000 0.000 0.233 569 L C 0.030 176.887 176.870 -0.022 0.000 1.113 569 L CA -0.190 54.633 54.840 -0.028 0.000 0.896 569 L CB 0.238 42.274 42.059 -0.037 0.000 1.163 569 L HN 0.040 nan 8.230 nan 0.000 0.497 570 N N -0.030 118.658 118.700 -0.020 0.000 2.713 570 N HA -0.187 4.553 4.740 0.000 0.000 0.251 570 N C 0.063 175.565 175.510 -0.013 0.000 1.117 570 N CA 1.099 54.141 53.050 -0.014 0.000 0.770 570 N CB -1.179 37.302 38.487 -0.011 0.000 1.137 570 N HN 0.379 nan 8.380 nan 0.000 0.566 571 A N -0.461 122.348 122.820 -0.018 0.000 2.312 571 A HA 0.664 4.984 4.320 0.000 0.000 0.326 571 A C 1.361 178.938 177.584 -0.013 0.000 1.172 571 A CA 0.263 52.291 52.037 -0.014 0.000 0.821 571 A CB 0.831 19.819 19.000 -0.020 0.000 1.166 571 A HN 0.290 nan 8.150 nan 0.000 0.493 572 T N -1.174 113.379 114.554 -0.002 0.000 3.023 572 T HA 0.099 4.449 4.350 0.000 0.000 0.249 572 T C 0.481 175.193 174.700 0.019 0.000 1.050 572 T CA 0.501 62.604 62.100 0.005 0.000 1.088 572 T CB -0.173 68.700 68.868 0.009 0.000 0.946 572 T HN 0.494 nan 8.240 nan 0.000 0.480 573 N N 0.932 119.649 118.700 0.028 0.000 2.476 573 N HA 0.345 5.085 4.740 0.000 0.000 0.257 573 N C 0.383 175.932 175.510 0.065 0.000 0.970 573 N CA -0.837 52.255 53.050 0.070 0.000 0.938 573 N CB 1.086 39.617 38.487 0.073 0.000 1.144 573 N HN 0.257 nan 8.380 nan 0.000 0.500 574 I N 3.345 123.942 120.570 0.044 0.000 2.756 574 I HA -0.179 3.991 4.170 0.000 0.000 0.262 574 I C 0.449 176.461 176.117 -0.174 0.000 1.225 574 I CA 1.034 62.261 61.300 -0.123 0.000 1.472 574 I CB 0.084 37.913 38.000 -0.285 0.000 1.094 574 I HN 0.600 nan 8.210 nan 0.000 0.454 575 Y N 0.505 120.730 120.300 -0.126 0.000 2.509 575 Y HA -0.178 4.372 4.550 0.000 0.000 0.293 575 Y C 2.702 178.576 175.900 -0.043 0.000 1.133 575 Y CA 1.423 59.476 58.100 -0.078 0.000 1.283 575 Y CB -0.285 38.177 38.460 0.002 0.000 1.001 575 Y HN 0.325 nan 8.280 nan 0.000 0.555 576 T N -3.040 111.571 114.554 0.095 0.000 2.939 576 T HA -0.059 4.291 4.350 0.000 0.000 0.254 576 T C 1.397 176.099 174.700 0.003 0.000 1.041 576 T CA 0.872 63.002 62.100 0.050 0.000 1.142 576 T CB -0.931 67.962 68.868 0.041 0.000 0.874 576 T HN 0.115 nan 8.240 nan 0.000 0.452 577 V N 0.055 119.954 119.914 -0.026 0.000 3.350 577 V HA 0.418 4.538 4.120 0.000 0.000 0.354 577 V C 1.760 177.807 176.094 -0.078 0.000 1.257 577 V CA -0.217 62.055 62.300 -0.047 0.000 1.323 577 V CB -1.208 30.584 31.823 -0.051 0.000 1.201 577 V HN 0.169 nan 8.190 nan 0.000 0.447 578 L N 2.777 123.948 121.223 -0.087 0.000 2.131 578 L HA -0.065 4.275 4.340 0.000 0.000 0.210 578 L C 2.083 178.902 176.870 -0.085 0.000 1.092 578 L CA 2.218 56.984 54.840 -0.123 0.000 0.759 578 L CB -0.511 41.475 42.059 -0.122 0.000 0.903 578 L HN 0.729 nan 8.230 nan 0.000 0.435 579 D N -2.282 118.084 120.400 -0.057 0.000 2.336 579 D HA -0.083 4.557 4.640 0.000 0.000 0.229 579 D C 1.325 177.600 176.300 -0.042 0.000 1.061 579 D CA 0.493 54.467 54.000 -0.044 0.000 0.875 579 D CB -0.167 40.614 40.800 -0.030 0.000 0.904 579 D HN 0.301 nan 8.370 nan 0.000 0.525 580 K N -0.189 120.181 120.400 -0.050 0.000 2.402 580 K HA 0.176 4.496 4.320 0.000 0.000 0.203 580 K C 0.067 176.634 176.600 -0.054 0.000 1.077 580 K CA -0.455 55.805 56.287 -0.045 0.000 1.051 580 K CB 1.293 33.770 32.500 -0.040 0.000 0.907 580 K HN 0.086 nan 8.250 nan 0.000 0.554 581 I N 3.117 123.645 120.570 -0.070 0.000 2.396 581 I HA 0.069 4.239 4.170 0.000 0.000 0.289 581 I C 0.159 176.244 176.117 -0.055 0.000 1.056 581 I CA -0.158 61.095 61.300 -0.079 0.000 1.365 581 I CB 0.375 38.308 38.000 -0.111 0.000 1.407 581 I HN -0.159 nan 8.210 nan 0.000 0.509 582 K N 7.276 127.647 120.400 -0.048 0.000 2.234 582 K HA 0.462 4.782 4.320 0.000 0.000 0.282 582 K C -0.328 176.259 176.600 -0.022 0.000 1.039 582 K CA -0.584 55.685 56.287 -0.030 0.000 0.928 582 K CB 1.454 33.939 32.500 -0.025 0.000 1.039 582 K HN 0.483 nan 8.250 nan 0.000 0.470 583 L N 3.700 124.919 121.223 -0.005 0.000 2.276 583 L HA 0.215 4.555 4.340 0.000 0.000 0.286 583 L C 0.338 177.215 176.870 0.012 0.000 1.061 583 L CA -0.548 54.299 54.840 0.011 0.000 0.807 583 L CB 0.596 42.670 42.059 0.025 0.000 1.177 583 L HN 0.460 nan 8.230 nan 0.000 0.429 584 N N 1.320 120.029 118.700 0.014 0.000 2.502 584 N HA 0.546 5.286 4.740 0.000 0.000 0.280 584 N C -0.168 175.357 175.510 0.026 0.000 1.223 584 N CA -0.532 52.527 53.050 0.016 0.000 0.966 584 N CB 1.160 39.653 38.487 0.009 0.000 1.203 584 N HN 0.631 nan 8.380 nan 0.000 0.565 585 A N 0.102 122.937 122.820 0.025 0.000 2.445 585 A HA 0.284 4.604 4.320 0.000 0.000 0.242 585 A C 0.375 177.977 177.584 0.031 0.000 1.075 585 A CA 0.049 52.103 52.037 0.028 0.000 0.777 585 A CB -0.205 18.809 19.000 0.024 0.000 1.013 585 A HN 0.778 nan 8.150 nan 0.000 0.493 586 K N -0.757 119.664 120.400 0.034 0.000 3.553 586 K HA -0.152 4.168 4.320 0.000 0.000 0.303 586 K C -0.021 176.612 176.600 0.056 0.000 1.327 586 K CA 1.330 57.641 56.287 0.039 0.000 0.983 586 K CB -1.771 30.749 32.500 0.033 0.000 1.275 586 K HN 0.772 nan 8.250 nan 0.000 0.453 587 M N 1.593 121.231 119.600 0.063 0.000 2.239 587 M HA 0.060 4.540 4.480 0.000 0.000 0.348 587 M C -0.213 176.155 176.300 0.112 0.000 1.239 587 M CA 0.527 55.881 55.300 0.091 0.000 1.114 587 M CB 0.367 33.023 32.600 0.093 0.000 1.641 587 M HN 0.019 nan 8.290 nan 0.000 0.453 588 N N 4.605 123.392 118.700 0.144 0.000 2.407 588 N HA 0.603 5.343 4.740 0.000 0.000 0.277 588 N C -1.287 174.321 175.510 0.163 0.000 0.995 588 N CA -0.252 52.882 53.050 0.139 0.000 0.903 588 N CB 1.339 39.911 38.487 0.141 0.000 1.218 588 N HN 0.490 nan 8.380 nan 0.000 0.487 589 I N 1.377 122.001 120.570 0.090 0.000 2.545 589 I HA 0.413 4.583 4.170 0.000 0.000 0.292 589 I C -1.072 174.959 176.117 -0.142 0.000 1.040 589 I CA -1.046 60.240 61.300 -0.023 0.000 1.068 589 I CB 2.259 40.312 38.000 0.088 0.000 1.251 589 I HN 0.167 nan 8.210 nan 0.000 0.424 590 L N 7.547 128.594 121.223 -0.293 0.000 2.342 590 L HA 0.563 4.903 4.340 0.000 0.000 0.276 590 L C -1.107 175.551 176.870 -0.352 0.000 0.997 590 L CA -0.283 54.401 54.840 -0.259 0.000 0.838 590 L CB 1.004 42.955 42.059 -0.181 0.000 1.224 590 L HN 0.305 nan 8.230 nan 0.000 0.416 591 I N 5.545 125.915 120.570 -0.333 0.000 2.339 591 I HA 0.539 4.709 4.170 0.000 0.000 0.290 591 I C -0.077 175.967 176.117 -0.122 0.000 0.994 591 I CA -0.373 60.724 61.300 -0.339 0.000 1.191 591 I CB 1.184 38.912 38.000 -0.454 0.000 1.343 591 I HN 0.691 nan 8.210 nan 0.000 0.458 592 R N 2.373 122.838 120.500 -0.058 0.000 2.740 592 R HA 0.468 4.808 4.340 0.000 0.000 0.273 592 R C -0.925 175.531 176.300 0.260 0.000 0.998 592 R CA -0.920 55.156 56.100 -0.041 0.000 0.900 592 R CB 1.742 31.777 30.300 -0.442 0.000 1.223 592 R HN 0.366 nan 8.270 nan 0.000 0.466 593 D N 1.628 122.213 120.400 0.309 0.000 2.487 593 D HA -0.044 4.596 4.640 0.000 0.000 0.243 593 D C 0.309 176.768 176.300 0.265 0.000 1.154 593 D CA 0.471 54.605 54.000 0.224 0.000 0.876 593 D CB 1.143 42.102 40.800 0.265 0.000 1.161 593 D HN 0.599 nan 8.370 nan 0.000 0.478 594 K N 3.025 123.460 120.400 0.058 0.000 2.515 594 K HA -0.036 4.284 4.320 0.000 0.000 0.196 594 K C 1.581 178.170 176.600 -0.019 0.000 1.038 594 K CA 0.492 56.822 56.287 0.071 0.000 0.967 594 K CB 0.290 32.799 32.500 0.015 0.000 0.780 594 K HN 0.355 nan 8.250 nan 0.000 0.483 595 R N -0.815 119.614 120.500 -0.119 0.000 2.200 595 R HA 0.056 4.396 4.340 0.000 0.000 0.208 595 R C -0.038 175.851 176.300 -0.685 0.000 1.033 595 R CA 0.382 56.212 56.100 -0.451 0.000 1.000 595 R CB 0.203 30.081 30.300 -0.703 0.000 0.906 595 R HN -0.022 nan 8.270 nan 0.000 0.462 596 F N -0.516 119.257 119.950 -0.295 0.000 2.483 596 F HA 0.315 4.842 4.527 0.000 0.000 0.329 596 F C 0.513 175.889 175.800 -0.707 0.000 1.064 596 F CA -1.110 56.557 58.000 -0.556 0.000 0.986 596 F CB 0.899 39.551 39.000 -0.581 0.000 1.218 596 F HN -0.133 nan 8.300 nan 0.000 0.484 597 H N -0.353 118.556 119.070 -0.268 0.000 2.481 597 H HA 0.442 4.998 4.556 0.000 0.000 0.339 597 H C -1.379 173.664 175.328 -0.474 0.000 1.131 597 H CA -0.492 55.410 56.048 -0.243 0.000 1.301 597 H CB 0.870 30.575 29.762 -0.095 0.000 1.476 597 H HN 0.444 nan 8.280 nan 0.000 0.529 598 Y N 0.707 121.112 120.300 0.174 0.000 2.485 598 Y HA 0.151 4.701 4.550 0.000 0.000 0.345 598 Y C 0.220 176.154 175.900 0.058 0.000 0.998 598 Y CA -1.080 57.073 58.100 0.088 0.000 1.059 598 Y CB 1.225 39.720 38.460 0.058 0.000 1.234 598 Y HN 0.746 nan 8.280 nan 0.000 0.461 599 D N 0.633 121.142 120.400 0.182 0.000 2.475 599 D HA 0.144 4.784 4.640 0.000 0.000 0.286 599 D C 1.307 177.654 176.300 0.077 0.000 1.205 599 D CA -0.330 53.727 54.000 0.094 0.000 1.092 599 D CB 0.225 41.058 40.800 0.054 0.000 1.147 599 D HN 0.521 nan 8.370 nan 0.000 0.575 600 R N -0.732 119.791 120.500 0.038 0.000 2.075 600 R HA -0.045 4.295 4.340 0.000 0.000 0.232 600 R C 0.634 176.939 176.300 0.010 0.000 1.126 600 R CA 1.056 57.166 56.100 0.017 0.000 0.963 600 R CB -0.163 30.139 30.300 0.002 0.000 0.858 600 R HN 0.358 nan 8.270 nan 0.000 0.435 601 N N 1.304 120.016 118.700 0.020 0.000 2.276 601 N HA 0.010 4.750 4.740 0.000 0.000 0.212 601 N C -0.655 174.876 175.510 0.036 0.000 1.127 601 N CA 0.119 53.178 53.050 0.015 0.000 0.834 601 N CB 0.198 38.692 38.487 0.012 0.000 1.014 601 N HN 0.233 nan 8.380 nan 0.000 0.491 602 N N 0.762 119.497 118.700 0.059 0.000 2.727 602 N HA -0.175 4.565 4.740 0.000 0.000 0.251 602 N C -0.958 174.632 175.510 0.134 0.000 1.040 602 N CA 0.618 53.709 53.050 0.069 0.000 0.712 602 N CB -1.158 37.315 38.487 -0.025 0.000 0.912 602 N HN 0.382 nan 8.380 nan 0.000 0.545 603 I N 0.305 120.991 120.570 0.193 0.000 2.433 603 I HA 0.427 4.598 4.170 0.000 0.000 0.292 603 I C 0.810 177.024 176.117 0.161 0.000 1.001 603 I CA -0.877 60.513 61.300 0.150 0.000 1.119 603 I CB 1.816 39.848 38.000 0.054 0.000 1.289 603 I HN 0.125 nan 8.210 nan 0.000 0.438 604 A N 5.399 128.253 122.820 0.056 0.000 2.515 604 A HA 0.314 4.634 4.320 0.000 0.000 0.263 604 A C 0.792 178.308 177.584 -0.114 0.000 1.096 604 A CA 0.023 51.932 52.037 -0.213 0.000 0.769 604 A CB -0.046 18.701 19.000 -0.422 0.000 1.040 604 A HN 0.799 nan 8.150 nan 0.000 0.505 605 V N 0.423 120.288 119.914 -0.082 0.000 3.398 605 V HA 0.664 4.784 4.120 0.000 0.000 0.298 605 V C 0.591 176.704 176.094 0.032 0.000 1.496 605 V CA 0.626 62.918 62.300 -0.012 0.000 1.044 605 V CB -0.486 31.339 31.823 0.004 0.000 0.880 605 V HN 1.540 nan 8.190 nan 0.000 0.443 606 G N -0.834 108.001 108.800 0.058 0.000 2.427 606 G HA2 0.885 4.845 3.960 0.000 0.000 0.306 606 G HA3 0.885 4.845 3.960 0.000 0.000 0.306 606 G C -1.187 173.705 174.900 -0.013 0.000 1.280 606 G CA 0.252 45.426 45.100 0.123 0.000 0.837 606 G HN 1.317 nan 8.290 nan 0.000 0.482 607 A N -1.117 121.632 122.820 -0.118 0.000 2.511 607 A HA 0.692 5.012 4.320 0.000 0.000 0.293 607 A C -1.824 175.631 177.584 -0.215 0.000 1.098 607 A CA -0.567 51.158 52.037 -0.521 0.000 0.643 607 A CB 0.679 19.421 19.000 -0.430 0.000 1.302 607 A HN 0.583 nan 8.150 nan 0.000 0.446 608 D N 0.645 120.903 120.400 -0.236 0.000 2.339 608 D HA 0.253 4.893 4.640 0.000 0.000 0.245 608 D C 0.801 177.086 176.300 -0.025 0.000 1.115 608 D CA -0.130 53.853 54.000 -0.029 0.000 0.917 608 D CB 0.963 41.729 40.800 -0.057 0.000 1.192 608 D HN 0.580 nan 8.370 nan 0.000 0.428 609 E N 0.325 120.532 120.200 0.012 0.000 2.204 609 E HA -0.109 4.241 4.350 0.000 0.000 0.195 609 E C 1.596 178.199 176.600 0.006 0.000 0.990 609 E CA 0.759 57.166 56.400 0.012 0.000 0.821 609 E CB 0.082 29.790 29.700 0.013 0.000 0.750 609 E HN 0.258 nan 8.360 nan 0.000 0.477 610 S N 0.462 116.157 115.700 -0.010 0.000 2.423 610 S HA -0.090 4.380 4.470 0.000 0.000 0.231 610 S C 2.133 176.717 174.600 -0.026 0.000 1.014 610 S CA 0.620 58.812 58.200 -0.013 0.000 0.965 610 S CB 0.054 63.242 63.200 -0.021 0.000 0.785 610 S HN 0.065 nan 8.310 nan 0.000 0.495 611 V N 0.942 120.820 119.914 -0.060 0.000 2.300 611 V HA -0.053 4.067 4.120 0.000 0.000 0.241 611 V C 2.307 178.380 176.094 -0.035 0.000 1.034 611 V CA 1.084 63.327 62.300 -0.096 0.000 1.021 611 V CB -0.773 30.921 31.823 -0.216 0.000 0.662 611 V HN 0.313 nan 8.190 nan 0.000 0.458 612 V N 0.085 119.996 119.914 -0.006 0.000 2.332 612 V HA -0.308 3.812 4.120 0.000 0.000 0.248 612 V C 2.481 178.690 176.094 0.192 0.000 1.055 612 V CA 2.131 64.488 62.300 0.094 0.000 1.038 612 V CB -0.774 31.096 31.823 0.080 0.000 0.651 612 V HN 0.530 nan 8.190 nan 0.000 0.450 613 K N -0.141 120.330 120.400 0.119 0.000 2.009 613 K HA -0.249 4.071 4.320 0.000 0.000 0.210 613 K C 2.227 178.917 176.600 0.151 0.000 1.049 613 K CA 1.784 58.152 56.287 0.135 0.000 0.929 613 K CB -0.281 32.266 32.500 0.078 0.000 0.714 613 K HN 0.324 nan 8.250 nan 0.000 0.440 614 E N 1.050 121.300 120.200 0.083 0.000 2.267 614 E HA -0.137 4.213 4.350 0.000 0.000 0.197 614 E C 1.358 177.989 176.600 0.051 0.000 0.998 614 E CA 1.208 57.641 56.400 0.055 0.000 0.830 614 E CB -0.130 29.577 29.700 0.012 0.000 0.751 614 E HN 0.321 nan 8.360 nan 0.000 0.491 615 A N -0.782 122.077 122.820 0.065 0.000 2.235 615 A HA -0.036 4.284 4.320 0.000 0.000 0.208 615 A C 0.518 177.972 177.584 -0.217 0.000 1.172 615 A CA 0.751 52.756 52.037 -0.052 0.000 0.786 615 A CB -0.434 18.528 19.000 -0.063 0.000 0.804 615 A HN 0.315 nan 8.150 nan 0.000 0.479 616 H N -2.006 117.103 119.070 0.065 0.000 2.549 616 H HA 0.247 4.803 4.556 0.000 0.000 0.253 616 H C 1.374 176.746 175.328 0.073 0.000 1.170 616 H CA 0.005 56.099 56.048 0.076 0.000 0.943 616 H CB 0.264 30.093 29.762 0.113 0.000 1.849 616 H HN 0.499 nan 8.280 nan 0.000 0.603 617 R N 1.007 121.578 120.500 0.118 0.000 2.062 617 R HA -0.005 4.335 4.340 0.000 0.000 0.231 617 R C 0.094 176.442 176.300 0.080 0.000 1.136 617 R CA 0.887 57.043 56.100 0.093 0.000 0.948 617 R CB 0.152 30.486 30.300 0.056 0.000 0.845 617 R HN 0.273 nan 8.270 nan 0.000 0.430 618 E N 1.663 121.892 120.200 0.049 0.000 2.271 618 E HA 0.013 4.363 4.350 0.000 0.000 0.255 618 E C -1.111 175.515 176.600 0.043 0.000 1.177 618 E CA -0.008 56.413 56.400 0.035 0.000 0.946 618 E CB 1.000 30.706 29.700 0.010 0.000 1.009 618 E HN 0.107 nan 8.360 nan 0.000 0.451 619 V N 6.439 126.387 119.914 0.057 0.000 2.288 619 V HA 0.023 4.143 4.120 0.000 0.000 0.266 619 V C 1.306 177.414 176.094 0.023 0.000 1.048 619 V CA -0.362 61.969 62.300 0.051 0.000 0.842 619 V CB 0.540 32.435 31.823 0.120 0.000 1.064 619 V HN 0.626 nan 8.190 nan 0.000 0.472 620 I N 2.715 123.282 120.570 -0.005 0.000 2.110 620 I HA -0.024 4.146 4.170 0.000 0.000 0.236 620 I C 1.047 177.154 176.117 -0.016 0.000 1.068 620 I CA 1.450 62.743 61.300 -0.012 0.000 1.333 620 I CB -0.490 37.496 38.000 -0.023 0.000 1.054 620 I HN 0.688 nan 8.210 nan 0.000 0.402 621 N N 0.308 118.985 118.700 -0.038 0.000 2.410 621 N HA 0.194 4.934 4.740 0.000 0.000 0.287 621 N C -1.379 174.090 175.510 -0.067 0.000 1.044 621 N CA -0.138 52.888 53.050 -0.039 0.000 0.881 621 N CB 1.653 40.112 38.487 -0.048 0.000 1.405 621 N HN -0.147 nan 8.380 nan 0.000 0.490 622 S N 1.351 117.037 115.700 -0.024 0.000 2.457 622 S HA 0.643 5.113 4.470 0.000 0.000 0.289 622 S C -0.653 173.954 174.600 0.012 0.000 1.163 622 S CA -0.511 57.682 58.200 -0.012 0.000 1.078 622 S CB 0.766 64.040 63.200 0.124 0.000 0.987 622 S HN 0.583 nan 8.310 nan 0.000 0.482 623 S N 1.015 116.718 115.700 0.004 0.000 2.579 623 S HA 0.475 4.945 4.470 0.000 0.000 0.272 623 S C 0.869 175.548 174.600 0.132 0.000 1.141 623 S CA -0.322 57.902 58.200 0.041 0.000 0.843 623 S CB 1.326 64.525 63.200 -0.002 0.000 1.122 623 S HN 0.734 nan 8.310 nan 0.000 0.468 624 T N -0.218 114.416 114.554 0.133 0.000 3.148 624 T HA 0.267 4.617 4.350 0.000 0.000 0.253 624 T C 0.675 175.517 174.700 0.237 0.000 1.134 624 T CA 0.688 62.898 62.100 0.183 0.000 1.051 624 T CB -0.285 68.650 68.868 0.111 0.000 0.959 624 T HN 0.667 nan 8.240 nan 0.000 0.525 625 E N -0.034 120.263 120.200 0.162 0.000 2.465 625 E HA 0.457 4.807 4.350 0.000 0.000 0.209 625 E C 0.957 177.505 176.600 -0.086 0.000 0.951 625 E CA -0.090 56.382 56.400 0.121 0.000 0.997 625 E CB 1.074 30.823 29.700 0.081 0.000 1.025 625 E HN 0.626 nan 8.360 nan 0.000 0.500 626 G N 0.523 109.074 108.800 -0.416 0.000 2.315 626 G HA2 0.373 4.333 3.960 0.000 0.000 0.294 626 G HA3 0.373 4.333 3.960 0.000 0.000 0.294 626 G C -1.964 172.419 174.900 -0.862 0.000 1.300 626 G CA -0.969 43.420 45.100 -1.186 0.000 0.843 626 G HN -0.030 nan 8.290 nan 0.000 0.527 627 L N -0.180 120.518 121.223 -0.875 0.000 2.354 627 L HA 0.721 5.061 4.340 0.000 0.000 0.269 627 L C -1.029 175.704 176.870 -0.228 0.000 1.005 627 L CA -1.073 53.446 54.840 -0.535 0.000 0.819 627 L CB 2.104 43.758 42.059 -0.675 0.000 1.311 627 L HN 0.472 nan 8.230 nan 0.000 0.423 628 L N 4.335 125.482 121.223 -0.126 0.000 2.316 628 L HA 0.610 4.950 4.340 0.000 0.000 0.280 628 L C -1.056 175.776 176.870 -0.064 0.000 1.006 628 L CA -0.005 54.817 54.840 -0.030 0.000 0.836 628 L CB 0.959 43.006 42.059 -0.019 0.000 1.221 628 L HN 0.380 nan 8.230 nan 0.000 0.418 629 L N 3.392 124.582 121.223 -0.055 0.000 2.323 629 L HA 0.594 4.934 4.340 0.000 0.000 0.265 629 L C -0.479 176.376 176.870 -0.026 0.000 1.012 629 L CA -0.931 53.888 54.840 -0.034 0.000 0.820 629 L CB 1.977 44.029 42.059 -0.010 0.000 1.334 629 L HN 0.481 nan 8.230 nan 0.000 0.427 630 N N 1.695 120.380 118.700 -0.025 0.000 2.501 630 N HA 0.559 5.299 4.740 0.000 0.000 0.245 630 N C -1.302 174.169 175.510 -0.064 0.000 0.974 630 N CA -0.230 52.800 53.050 -0.033 0.000 0.941 630 N CB 0.572 39.047 38.487 -0.021 0.000 1.122 630 N HN 0.440 nan 8.380 nan 0.000 0.507 631 I N 0.860 121.382 120.570 -0.079 0.000 2.441 631 I HA 0.298 4.468 4.170 0.000 0.000 0.295 631 I C 0.138 176.212 176.117 -0.072 0.000 0.994 631 I CA -1.077 60.137 61.300 -0.142 0.000 1.144 631 I CB 1.476 39.359 38.000 -0.196 0.000 1.314 631 I HN 0.219 nan 8.210 nan 0.000 0.445 632 D N 5.310 125.669 120.400 -0.068 0.000 2.548 632 D HA -0.037 4.603 4.640 0.000 0.000 0.231 632 D C 0.837 177.142 176.300 0.009 0.000 1.142 632 D CA 0.301 54.293 54.000 -0.014 0.000 0.866 632 D CB 1.141 41.944 40.800 0.005 0.000 1.190 632 D HN 0.390 nan 8.370 nan 0.000 0.469 633 K N 1.821 122.233 120.400 0.020 0.000 2.288 633 K HA -0.070 4.250 4.320 0.000 0.000 0.201 633 K C 1.049 177.666 176.600 0.029 0.000 1.048 633 K CA 0.661 56.961 56.287 0.022 0.000 0.956 633 K CB 0.093 32.603 32.500 0.017 0.000 0.746 633 K HN 0.400 nan 8.250 nan 0.000 0.461 634 D N 0.962 121.395 120.400 0.055 0.000 2.091 634 D HA -0.076 4.564 4.640 0.000 0.000 0.199 634 D C 1.940 178.330 176.300 0.150 0.000 0.980 634 D CA 0.709 54.756 54.000 0.079 0.000 0.831 634 D CB 0.058 40.975 40.800 0.195 0.000 0.987 634 D HN 0.012 nan 8.370 nan 0.000 0.460 635 I N 1.600 122.291 120.570 0.202 0.000 2.179 635 I HA -0.217 3.953 4.170 0.000 0.000 0.242 635 I C 2.374 178.578 176.117 0.144 0.000 1.088 635 I CA 0.896 62.328 61.300 0.220 0.000 1.357 635 I CB -0.939 37.123 38.000 0.103 0.000 1.051 635 I HN 0.129 nan 8.210 nan 0.000 0.409 636 R N 1.510 122.066 120.500 0.093 0.000 2.341 636 R HA -0.111 4.229 4.340 0.000 0.000 0.213 636 R C 1.686 178.025 176.300 0.065 0.000 1.082 636 R CA 0.909 57.066 56.100 0.095 0.000 1.017 636 R CB -0.373 29.978 30.300 0.085 0.000 0.860 636 R HN 0.306 nan 8.270 nan 0.000 0.473 637 K N 1.200 121.621 120.400 0.035 0.000 2.296 637 K HA 0.017 4.337 4.320 0.000 0.000 0.200 637 K C 1.823 178.418 176.600 -0.008 0.000 1.048 637 K CA 1.201 57.482 56.287 -0.010 0.000 0.966 637 K CB 0.111 32.563 32.500 -0.080 0.000 0.754 637 K HN 0.481 nan 8.250 nan 0.000 0.466 638 I N -1.842 118.745 120.570 0.028 0.000 3.956 638 I HA 0.142 4.312 4.170 0.000 0.000 0.333 638 I C -0.398 175.738 176.117 0.032 0.000 1.302 638 I CA -0.357 60.963 61.300 0.033 0.000 1.122 638 I CB 0.272 38.328 38.000 0.094 0.000 1.013 638 I HN -0.214 nan 8.210 nan 0.000 0.405 639 L N 1.203 122.444 121.223 0.030 0.000 2.312 639 L HA 0.322 4.662 4.340 0.000 0.000 0.281 639 L C 1.424 178.282 176.870 -0.020 0.000 1.070 639 L CA 0.348 55.173 54.840 -0.023 0.000 0.805 639 L CB 1.406 43.437 42.059 -0.047 0.000 1.174 639 L HN 0.131 nan 8.230 nan 0.000 0.434 640 S N 1.148 116.824 115.700 -0.041 0.000 2.483 640 S HA 0.478 4.948 4.470 0.000 0.000 0.221 640 S C 0.569 175.195 174.600 0.044 0.000 1.030 640 S CA 0.561 58.783 58.200 0.038 0.000 0.925 640 S CB 0.153 63.381 63.200 0.047 0.000 0.795 640 S HN 0.924 nan 8.310 nan 0.000 0.511 641 G N -0.941 107.800 108.800 -0.097 0.000 2.317 641 G HA2 0.415 4.375 3.960 0.000 0.000 0.293 641 G HA3 0.415 4.375 3.960 0.000 0.000 0.293 641 G C -2.203 172.509 174.900 -0.313 0.000 1.287 641 G CA -0.822 44.239 45.100 -0.066 0.000 0.850 641 G HN 0.206 nan 8.290 nan 0.000 0.515 642 Y N -1.007 119.338 120.300 0.075 0.000 2.536 642 Y HA 0.770 5.320 4.550 0.000 0.000 0.347 642 Y C 0.296 176.249 175.900 0.089 0.000 1.000 642 Y CA -0.810 57.332 58.100 0.070 0.000 1.051 642 Y CB 2.509 40.991 38.460 0.037 0.000 1.259 642 Y HN 0.417 nan 8.280 nan 0.000 0.468 643 I N 3.015 123.735 120.570 0.250 0.000 2.418 643 I HA 0.419 4.589 4.170 0.000 0.000 0.287 643 I C -1.196 174.987 176.117 0.110 0.000 1.008 643 I CA -0.905 60.507 61.300 0.187 0.000 1.104 643 I CB 1.460 39.590 38.000 0.217 0.000 1.264 643 I HN 0.236 nan 8.210 nan 0.000 0.438 644 V N 6.060 126.003 119.914 0.049 0.000 2.483 644 V HA 0.548 4.668 4.120 0.000 0.000 0.295 644 V C -0.140 175.883 176.094 -0.118 0.000 1.035 644 V CA -0.466 61.774 62.300 -0.099 0.000 0.896 644 V CB 1.522 33.248 31.823 -0.161 0.000 0.986 644 V HN 0.889 nan 8.190 nan 0.000 0.447 645 E N 4.176 124.261 120.200 -0.192 0.000 2.433 645 E HA 0.720 5.070 4.350 0.000 0.000 0.278 645 E C -1.767 174.731 176.600 -0.170 0.000 0.976 645 E CA -1.026 55.295 56.400 -0.131 0.000 0.793 645 E CB 2.464 32.148 29.700 -0.027 0.000 1.311 645 E HN 0.490 nan 8.360 nan 0.000 0.460 646 I N 1.001 121.490 120.570 -0.135 0.000 2.433 646 I HA 0.325 4.495 4.170 0.000 0.000 0.292 646 I C -0.597 175.440 176.117 -0.134 0.000 1.001 646 I CA -0.719 60.496 61.300 -0.142 0.000 1.119 646 I CB 1.943 39.849 38.000 -0.156 0.000 1.289 646 I HN 0.607 nan 8.210 nan 0.000 0.438 647 E N 5.429 125.562 120.200 -0.112 0.000 2.141 647 E HA 0.165 4.515 4.350 0.000 0.000 0.259 647 E C -0.859 175.673 176.600 -0.113 0.000 0.883 647 E CA -0.709 55.635 56.400 -0.093 0.000 0.744 647 E CB 1.161 30.840 29.700 -0.036 0.000 1.150 647 E HN 0.647 nan 8.360 nan 0.000 0.420 648 D N 2.481 122.736 120.400 -0.241 0.000 2.406 648 D HA -0.133 4.507 4.640 0.000 0.000 0.234 648 D C 1.449 177.780 176.300 0.051 0.000 1.196 648 D CA 0.827 54.657 54.000 -0.285 0.000 0.881 648 D CB 1.175 41.788 40.800 -0.310 0.000 1.205 648 D HN 0.497 nan 8.370 nan 0.000 0.453 649 T N 0.040 114.752 114.554 0.264 0.000 2.802 649 T HA -0.278 4.072 4.350 0.000 0.000 0.269 649 T C 0.821 175.577 174.700 0.092 0.000 1.062 649 T CA 1.569 63.783 62.100 0.190 0.000 1.133 649 T CB -0.223 68.756 68.868 0.186 0.000 0.852 649 T HN 0.601 nan 8.240 nan 0.000 0.485 650 E N -0.228 120.010 120.200 0.063 0.000 2.923 650 E HA 0.439 4.789 4.350 0.000 0.000 0.266 650 E C 0.672 177.278 176.600 0.010 0.000 1.157 650 E CA 0.101 56.521 56.400 0.034 0.000 0.795 650 E CB 0.290 30.011 29.700 0.035 0.000 1.454 650 E HN 0.388 nan 8.360 nan 0.000 0.386 651 G N 3.471 112.271 108.800 0.001 0.000 3.079 651 G HA2 -0.268 3.692 3.960 0.000 0.000 0.214 651 G HA3 -0.268 3.692 3.960 0.000 0.000 0.214 651 G C 0.141 175.025 174.900 -0.028 0.000 1.335 651 G CA -0.039 45.055 45.100 -0.010 0.000 0.822 651 G HN 0.489 nan 8.290 nan 0.000 0.545 652 L N 2.334 123.528 121.223 -0.048 0.000 2.628 652 L HA 0.288 4.628 4.340 0.000 0.000 0.274 652 L C 0.070 176.888 176.870 -0.087 0.000 1.209 652 L CA 1.026 55.822 54.840 -0.075 0.000 0.930 652 L CB 0.116 42.107 42.059 -0.113 0.000 1.183 652 L HN 0.364 nan 8.230 nan 0.000 0.492 653 K N 5.069 125.434 120.400 -0.059 0.000 2.238 653 K HA 0.547 4.867 4.320 0.000 0.000 0.239 653 K C -0.963 175.606 176.600 -0.052 0.000 0.987 653 K CA -0.694 55.565 56.287 -0.047 0.000 0.857 653 K CB 2.232 34.727 32.500 -0.010 0.000 1.154 653 K HN 0.612 nan 8.250 nan 0.000 0.439 654 E N 0.860 121.033 120.200 -0.045 0.000 2.883 654 E HA 0.099 4.449 4.350 0.000 0.000 0.355 654 E C -1.627 174.953 176.600 -0.034 0.000 0.939 654 E CA -0.266 56.110 56.400 -0.041 0.000 0.783 654 E CB 1.192 30.855 29.700 -0.062 0.000 1.361 654 E HN 0.190 nan 8.360 nan 0.000 0.413 655 V N 6.254 126.163 119.914 -0.008 0.000 2.614 655 V HA 0.163 4.283 4.120 0.000 0.000 0.291 655 V C 1.437 177.525 176.094 -0.010 0.000 1.049 655 V CA 0.235 62.536 62.300 0.003 0.000 1.038 655 V CB 1.029 32.870 31.823 0.030 0.000 0.980 655 V HN 0.727 nan 8.190 nan 0.000 0.481 656 I N 3.270 123.828 120.570 -0.020 0.000 2.368 656 I HA 0.011 4.181 4.170 0.000 0.000 0.238 656 I C 1.191 177.323 176.117 0.025 0.000 1.076 656 I CA 0.460 61.750 61.300 -0.017 0.000 1.397 656 I CB -0.223 37.742 38.000 -0.058 0.000 1.141 656 I HN 0.796 nan 8.210 nan 0.000 0.430 657 N N 1.644 120.375 118.700 0.051 0.000 3.245 657 N HA -0.048 4.692 4.740 0.000 0.000 0.296 657 N C -0.405 175.113 175.510 0.014 0.000 1.254 657 N CA 0.076 53.166 53.050 0.066 0.000 1.190 657 N CB -0.381 38.208 38.487 0.170 0.000 1.460 657 N HN 0.163 nan 8.380 nan 0.000 0.538 658 D N 1.141 121.541 120.400 0.000 0.000 2.801 658 D HA 0.142 4.782 4.640 0.000 0.000 0.232 658 D C -0.537 175.755 176.300 -0.014 0.000 1.128 658 D CA 0.004 54.006 54.000 0.005 0.000 1.003 658 D CB -0.111 40.695 40.800 0.010 0.000 1.110 658 D HN 0.336 nan 8.370 nan 0.000 0.477 659 R N 0.441 120.915 120.500 -0.044 0.000 2.668 659 R HA 0.096 4.436 4.340 0.000 0.000 0.272 659 R C 0.528 176.800 176.300 -0.047 0.000 1.019 659 R CA -0.791 55.270 56.100 -0.064 0.000 0.894 659 R CB 0.941 31.119 30.300 -0.204 0.000 1.228 659 R HN 0.198 nan 8.270 nan 0.000 0.460 660 Y N 0.293 120.579 120.300 -0.024 0.000 2.333 660 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 660 Y C 1.019 176.966 175.900 0.078 0.000 1.144 660 Y CA 1.491 59.608 58.100 0.028 0.000 1.228 660 Y CB -0.062 38.407 38.460 0.015 0.000 0.985 660 Y HN 0.514 nan 8.280 nan 0.000 0.542 661 D N -0.297 119.618 120.400 -0.808 0.000 2.342 661 D HA 0.072 4.712 4.640 0.000 0.000 0.221 661 D C 0.642 176.671 176.300 -0.452 0.000 1.101 661 D CA 0.161 53.759 54.000 -0.669 0.000 0.837 661 D CB -0.276 40.010 40.800 -0.858 0.000 0.938 661 D HN 0.542 nan 8.370 nan 0.000 0.508 662 M N 0.243 119.616 119.600 -0.379 0.000 2.705 662 M HA 0.280 4.760 4.480 0.000 0.000 0.387 662 M C 0.620 176.922 176.300 0.004 0.000 1.204 662 M CA -0.068 54.940 55.300 -0.488 0.000 0.905 662 M CB 0.888 32.966 32.600 -0.869 0.000 1.394 662 M HN -0.097 nan 8.290 nan 0.000 0.515 663 L N -0.710 120.548 121.223 0.058 0.000 2.558 663 L HA 0.086 4.426 4.340 0.000 0.000 0.225 663 L C 1.148 178.132 176.870 0.189 0.000 1.128 663 L CA 0.107 55.034 54.840 0.144 0.000 0.868 663 L CB -0.506 41.627 42.059 0.124 0.000 1.006 663 L HN 0.313 nan 8.230 nan 0.000 0.454 664 N N 1.887 120.708 118.700 0.203 0.000 3.063 664 N HA -0.049 4.691 4.740 0.000 0.000 0.327 664 N C 0.773 176.357 175.510 0.124 0.000 1.225 664 N CA 0.304 53.452 53.050 0.164 0.000 1.184 664 N CB -0.244 38.339 38.487 0.159 0.000 1.438 664 N HN 0.490 nan 8.380 nan 0.000 0.555 665 I N -2.650 117.985 120.570 0.109 0.000 4.147 665 I HA 0.305 4.475 4.170 0.000 0.000 0.329 665 I C -0.285 175.764 176.117 -0.115 0.000 1.424 665 I CA -0.533 60.750 61.300 -0.029 0.000 1.127 665 I CB 0.035 38.036 38.000 0.001 0.000 1.128 665 I HN 0.057 nan 8.210 nan 0.000 0.417 666 S N 0.584 116.277 115.700 -0.011 0.000 2.451 666 S HA 0.673 5.143 4.470 0.000 0.000 0.301 666 S C -0.169 174.420 174.600 -0.018 0.000 1.116 666 S CA -0.468 57.690 58.200 -0.071 0.000 1.093 666 S CB 1.804 65.055 63.200 0.084 0.000 1.017 666 S HN 0.206 nan 8.310 nan 0.000 0.482 667 S N 2.385 118.074 115.700 -0.019 0.000 2.503 667 S HA 0.557 5.027 4.470 0.000 0.000 0.301 667 S C -0.934 173.711 174.600 0.075 0.000 1.087 667 S CA -0.735 57.502 58.200 0.062 0.000 1.042 667 S CB 1.172 64.454 63.200 0.137 0.000 1.043 667 S HN 0.742 nan 8.310 nan 0.000 0.489 668 L N 3.716 124.970 121.223 0.053 0.000 2.264 668 L HA 0.565 4.905 4.340 0.000 0.000 0.287 668 L C 0.625 177.511 176.870 0.026 0.000 1.039 668 L CA -0.132 54.733 54.840 0.041 0.000 0.829 668 L CB -0.072 42.007 42.059 0.033 0.000 1.211 668 L HN 0.798 nan 8.230 nan 0.000 0.427 669 R N 3.458 123.971 120.500 0.021 0.000 2.698 669 R HA 0.126 4.466 4.340 0.000 0.000 0.266 669 R C 0.796 177.091 176.300 -0.008 0.000 1.026 669 R CA 0.605 56.702 56.100 -0.006 0.000 1.102 669 R CB -0.651 29.636 30.300 -0.022 0.000 0.978 669 R HN 0.851 nan 8.270 nan 0.000 0.436 670 Q N -0.064 119.727 119.800 -0.015 0.000 2.329 670 Q HA 0.026 4.366 4.340 0.000 0.000 0.208 670 Q C -0.398 175.594 176.000 -0.015 0.000 0.934 670 Q CA 1.085 56.880 55.803 -0.013 0.000 0.951 670 Q CB 0.104 28.833 28.738 -0.015 0.000 1.017 670 Q HN 0.886 nan 8.270 nan 0.000 0.490 671 D N -1.779 118.610 120.400 -0.017 0.000 2.538 671 D HA 0.266 4.906 4.640 0.000 0.000 0.231 671 D C 1.045 177.336 176.300 -0.014 0.000 1.229 671 D CA 0.211 54.200 54.000 -0.018 0.000 0.828 671 D CB 0.636 41.421 40.800 -0.025 0.000 1.035 671 D HN 0.235 nan 8.370 nan 0.000 0.495 672 G N 0.226 109.020 108.800 -0.009 0.000 2.284 672 G HA2 -0.297 3.663 3.960 0.000 0.000 0.230 672 G HA3 -0.297 3.663 3.960 0.000 0.000 0.230 672 G C 0.278 175.175 174.900 -0.005 0.000 1.021 672 G CA -0.009 45.087 45.100 -0.006 0.000 0.619 672 G HN 0.425 nan 8.290 nan 0.000 0.510 673 K N 1.202 121.597 120.400 -0.009 0.000 2.154 673 K HA 0.569 4.889 4.320 0.000 0.000 0.264 673 K C -0.276 176.328 176.600 0.007 0.000 1.008 673 K CA 0.101 56.383 56.287 -0.008 0.000 0.937 673 K CB 0.995 33.486 32.500 -0.016 0.000 1.002 673 K HN 0.157 nan 8.250 nan 0.000 0.469 674 T N 1.545 116.103 114.554 0.008 0.000 2.859 674 T HA 0.374 4.724 4.350 0.000 0.000 0.281 674 T C -1.081 173.642 174.700 0.039 0.000 1.005 674 T CA -0.569 61.542 62.100 0.019 0.000 1.025 674 T CB 0.485 69.355 68.868 0.004 0.000 0.977 674 T HN 0.360 nan 8.240 nan 0.000 0.458 675 F N 3.357 123.224 119.950 -0.139 0.000 2.467 675 F HA 0.644 5.171 4.527 0.000 0.000 0.336 675 F C -1.207 174.442 175.800 -0.251 0.000 1.123 675 F CA -1.790 56.092 58.000 -0.197 0.000 0.964 675 F CB 0.651 39.553 39.000 -0.164 0.000 1.136 675 F HN 0.437 nan 8.300 nan 0.000 0.447 676 I N 5.505 125.459 120.570 -1.026 0.000 2.328 676 I HA 0.188 4.358 4.170 0.000 0.000 0.287 676 I C -0.768 174.459 176.117 -1.483 0.000 1.012 676 I CA -0.637 60.023 61.300 -1.067 0.000 1.195 676 I CB 1.089 38.589 38.000 -0.834 0.000 1.350 676 I HN 0.460 nan 8.210 nan 0.000 0.464 677 D N 6.232 125.926 120.400 -1.177 0.000 2.380 677 D HA 0.185 4.825 4.640 0.000 0.000 0.230 677 D C 0.635 176.736 176.300 -0.332 0.000 1.154 677 D CA -0.188 53.317 54.000 -0.824 0.000 0.859 677 D CB 0.704 41.230 40.800 -0.457 0.000 1.045 677 D HN 0.192 nan 8.370 nan 0.000 0.495 678 F N 2.935 122.737 119.950 -0.245 0.000 2.060 678 F HA -0.074 4.453 4.527 0.000 0.000 0.295 678 F C 2.094 177.835 175.800 -0.097 0.000 1.120 678 F CA 1.035 58.948 58.000 -0.146 0.000 1.205 678 F CB -0.811 38.119 39.000 -0.115 0.000 0.986 678 F HN 0.485 nan 8.300 nan 0.000 0.470 679 K N 1.008 121.491 120.400 0.137 0.000 2.668 679 K HA -0.045 4.275 4.320 0.000 0.000 0.204 679 K C 1.401 178.005 176.600 0.008 0.000 1.016 679 K CA 0.444 56.777 56.287 0.076 0.000 1.131 679 K CB -0.262 32.289 32.500 0.085 0.000 0.891 679 K HN 0.246 nan 8.250 nan 0.000 0.499 680 K N 0.469 120.828 120.400 -0.069 0.000 2.031 680 K HA -0.129 4.191 4.320 0.000 0.000 0.205 680 K C 0.705 177.143 176.600 -0.270 0.000 1.049 680 K CA 1.213 57.356 56.287 -0.240 0.000 0.939 680 K CB 0.016 32.251 32.500 -0.441 0.000 0.717 680 K HN 0.260 nan 8.250 nan 0.000 0.438 681 Y N 0.031 120.347 120.300 0.027 0.000 2.449 681 Y HA 0.206 4.756 4.550 0.000 0.000 0.254 681 Y C 0.198 176.119 175.900 0.034 0.000 1.140 681 Y CA -0.511 57.603 58.100 0.023 0.000 1.272 681 Y CB 0.151 38.617 38.460 0.010 0.000 1.114 681 Y HN 0.070 nan 8.280 nan 0.000 0.525 682 N N 1.926 120.718 118.700 0.154 0.000 2.448 682 N HA -0.022 4.718 4.740 0.000 0.000 0.250 682 N C -1.052 174.537 175.510 0.131 0.000 1.136 682 N CA -0.045 53.080 53.050 0.125 0.000 0.953 682 N CB -0.337 38.192 38.487 0.070 0.000 1.251 682 N HN 0.032 nan 8.380 nan 0.000 0.502 683 D N 2.527 123.009 120.400 0.135 0.000 6.755 683 D HA -0.220 4.420 4.640 0.000 0.000 0.179 683 D C 0.513 176.875 176.300 0.103 0.000 1.247 683 D CA 0.733 54.801 54.000 0.112 0.000 0.816 683 D CB -0.324 40.539 40.800 0.106 0.000 1.460 683 D HN 0.487 nan 8.370 nan 0.000 0.805 684 K N -0.540 119.907 120.400 0.079 0.000 2.938 684 K HA -0.218 4.102 4.320 0.000 0.000 0.250 684 K C -0.938 175.712 176.600 0.083 0.000 0.939 684 K CA 0.685 57.010 56.287 0.063 0.000 0.694 684 K CB -1.051 31.475 32.500 0.044 0.000 1.267 684 K HN 0.623 nan 8.250 nan 0.000 0.483 685 L N -0.013 121.284 121.223 0.123 0.000 2.381 685 L HA 0.516 4.856 4.340 0.000 0.000 0.268 685 L C -1.921 175.043 176.870 0.156 0.000 0.997 685 L CA -2.598 52.336 54.840 0.157 0.000 0.818 685 L CB 2.010 44.206 42.059 0.227 0.000 1.310 685 L HN -0.116 nan 8.230 nan 0.000 0.416 686 P HA 0.010 nan 4.420 nan 0.000 0.278 686 P C -0.682 176.654 177.300 0.059 0.000 1.270 686 P CA -0.246 62.920 63.100 0.112 0.000 0.800 686 P CB 0.399 32.164 31.700 0.109 0.000 1.142 687 L N 1.148 122.371 121.223 -0.001 0.000 2.407 687 L HA 0.093 4.433 4.340 0.000 0.000 0.282 687 L C 0.087 176.903 176.870 -0.091 0.000 1.110 687 L CA -0.338 54.401 54.840 -0.169 0.000 0.863 687 L CB -0.848 41.130 42.059 -0.134 0.000 1.207 687 L HN 0.409 nan 8.230 nan 0.000 0.454 688 Y N 2.803 123.132 120.300 0.048 0.000 2.530 688 Y HA 0.395 4.945 4.550 0.000 0.000 0.340 688 Y C 0.310 176.249 175.900 0.066 0.000 1.247 688 Y CA -1.027 57.103 58.100 0.050 0.000 1.727 688 Y CB -0.941 37.545 38.460 0.043 0.000 1.613 688 Y HN 0.334 nan 8.280 nan 0.000 0.464 689 I N 2.245 122.893 120.570 0.129 0.000 2.276 689 I HA 0.097 4.267 4.170 0.000 0.000 0.290 689 I C 1.250 177.437 176.117 0.117 0.000 1.109 689 I CA -0.172 61.214 61.300 0.143 0.000 1.229 689 I CB 1.060 39.124 38.000 0.106 0.000 1.452 689 I HN 0.649 nan 8.210 nan 0.000 0.497 690 S N 4.125 119.918 115.700 0.155 0.000 2.500 690 S HA -0.112 4.358 4.470 0.000 0.000 0.239 690 S C 0.818 175.418 174.600 -0.000 0.000 0.989 690 S CA 1.044 59.299 58.200 0.092 0.000 0.951 690 S CB -0.284 62.986 63.200 0.117 0.000 0.759 690 S HN 0.686 nan 8.310 nan 0.000 0.523 691 N N 0.627 119.260 118.700 -0.111 0.000 2.576 691 N HA 0.383 5.123 4.740 0.000 0.000 0.269 691 N C -3.051 172.165 175.510 -0.490 0.000 1.058 691 N CA -2.031 50.779 53.050 -0.400 0.000 0.860 691 N CB 1.790 39.825 38.487 -0.754 0.000 1.249 691 N HN -0.098 nan 8.380 nan 0.000 0.525 692 P HA 0.195 nan 4.420 nan 0.000 0.279 692 P C -0.270 176.985 177.300 -0.075 0.000 1.451 692 P CA 0.390 63.428 63.100 -0.103 0.000 0.783 692 P CB 0.012 31.700 31.700 -0.020 0.000 1.490 693 N N -2.139 116.413 118.700 -0.246 0.000 2.159 693 N HA 0.106 4.846 4.740 0.000 0.000 0.217 693 N C 0.230 175.741 175.510 0.001 0.000 1.223 693 N CA -0.144 52.853 53.050 -0.089 0.000 0.896 693 N CB 0.162 38.581 38.487 -0.115 0.000 1.064 693 N HN 0.267 nan 8.380 nan 0.000 0.518 694 Y N 0.849 121.174 120.300 0.042 0.000 2.286 694 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 694 Y C 0.885 176.773 175.900 -0.021 0.000 1.351 694 Y CA -0.620 57.484 58.100 0.007 0.000 1.640 694 Y CB 0.929 39.383 38.460 -0.011 0.000 1.560 694 Y HN -0.452 nan 8.280 nan 0.000 0.574 695 K N 0.285 120.770 120.400 0.142 0.000 2.259 695 K HA 0.566 4.886 4.320 0.000 0.000 0.249 695 K C -1.688 174.884 176.600 -0.046 0.000 0.942 695 K CA -0.811 55.476 56.287 0.001 0.000 0.816 695 K CB 2.241 34.721 32.500 -0.033 0.000 1.155 695 K HN 0.236 nan 8.250 nan 0.000 0.428 696 V N 3.426 123.281 119.914 -0.097 0.000 2.350 696 V HA 0.259 4.379 4.120 0.000 0.000 0.285 696 V C -0.795 175.207 176.094 -0.153 0.000 1.014 696 V CA -0.991 61.230 62.300 -0.132 0.000 0.831 696 V CB 1.238 33.006 31.823 -0.092 0.000 1.000 696 V HN 0.681 nan 8.190 nan 0.000 0.433 697 N N 3.342 121.903 118.700 -0.231 0.000 2.399 697 N HA 0.633 5.373 4.740 0.000 0.000 0.295 697 N C -0.858 174.413 175.510 -0.399 0.000 1.048 697 N CA -0.354 52.486 53.050 -0.350 0.000 0.886 697 N CB 2.395 40.583 38.487 -0.499 0.000 1.185 697 N HN 0.359 nan 8.380 nan 0.000 0.487 698 V N 3.384 123.113 119.914 -0.308 0.000 2.380 698 V HA 0.331 4.451 4.120 0.000 0.000 0.286 698 V C -0.995 175.016 176.094 -0.138 0.000 1.015 698 V CA -0.709 61.509 62.300 -0.136 0.000 0.834 698 V CB -0.120 31.786 31.823 0.137 0.000 1.009 698 V HN 0.471 nan 8.190 nan 0.000 0.428 699 Y N 2.271 122.644 120.300 0.122 0.000 2.403 699 Y HA 0.794 5.344 4.550 0.000 0.000 0.323 699 Y C 0.617 176.560 175.900 0.072 0.000 1.226 699 Y CA -0.891 57.252 58.100 0.072 0.000 1.235 699 Y CB 1.371 39.848 38.460 0.028 0.000 1.248 699 Y HN 0.649 nan 8.280 nan 0.000 0.489 700 A N 0.987 123.890 122.820 0.138 0.000 2.340 700 A HA 0.795 5.115 4.320 0.000 0.000 0.331 700 A C -1.442 176.078 177.584 -0.107 0.000 1.140 700 A CA -0.724 51.231 52.037 -0.137 0.000 0.801 700 A CB 0.882 19.769 19.000 -0.190 0.000 1.234 700 A HN 0.502 nan 8.150 nan 0.000 0.469 701 V N 2.296 122.094 119.914 -0.192 0.000 2.378 701 V HA 0.452 4.572 4.120 0.000 0.000 0.288 701 V C 0.545 176.588 176.094 -0.085 0.000 1.016 701 V CA -0.295 61.947 62.300 -0.095 0.000 0.840 701 V CB 1.284 33.075 31.823 -0.054 0.000 0.994 701 V HN 1.078 nan 8.190 nan 0.000 0.431 702 T N 1.433 115.962 114.554 -0.042 0.000 2.904 702 T HA 0.307 4.657 4.350 0.000 0.000 0.290 702 T C 1.070 175.760 174.700 -0.016 0.000 1.018 702 T CA -0.651 61.441 62.100 -0.014 0.000 1.075 702 T CB 1.152 70.033 68.868 0.022 0.000 0.986 702 T HN 0.612 nan 8.240 nan 0.000 0.523 703 K N 0.994 121.390 120.400 -0.007 0.000 2.113 703 K HA -0.214 4.106 4.320 0.000 0.000 0.208 703 K C 2.267 178.847 176.600 -0.032 0.000 1.047 703 K CA 2.110 58.386 56.287 -0.019 0.000 0.928 703 K CB -0.179 32.316 32.500 -0.008 0.000 0.716 703 K HN 0.909 nan 8.250 nan 0.000 0.446 704 E N 0.505 120.695 120.200 -0.018 0.000 2.216 704 E HA -0.100 4.250 4.350 0.000 0.000 0.192 704 E C 1.365 177.938 176.600 -0.046 0.000 0.988 704 E CA 0.830 57.212 56.400 -0.029 0.000 0.834 704 E CB -0.066 29.624 29.700 -0.017 0.000 0.772 704 E HN 0.193 nan 8.360 nan 0.000 0.479 705 N N 0.635 119.311 118.700 -0.041 0.000 2.424 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.259 175.737 175.510 -0.054 0.000 1.060 705 N CA 0.607 53.628 53.050 -0.049 0.000 0.901 705 N CB 0.301 38.763 38.487 -0.042 0.000 0.979 705 N HN 0.110 nan 8.380 nan 0.000 0.451 706 T N 0.881 115.399 114.554 -0.061 0.000 2.918 706 T HA 0.366 4.716 4.350 0.000 0.000 0.302 706 T C 0.190 174.825 174.700 -0.108 0.000 1.045 706 T CA -0.251 61.806 62.100 -0.072 0.000 1.114 706 T CB 0.323 69.134 68.868 -0.095 0.000 0.965 706 T HN -0.048 nan 8.240 nan 0.000 0.540 707 I N 5.917 126.436 120.570 -0.085 0.000 2.377 707 I HA 0.344 4.514 4.170 0.000 0.000 0.293 707 I C 1.171 177.210 176.117 -0.131 0.000 0.987 707 I CA -0.607 60.622 61.300 -0.118 0.000 1.185 707 I CB 1.719 39.662 38.000 -0.096 0.000 1.341 707 I HN 0.691 nan 8.210 nan 0.000 0.455 708 I N 1.346 121.785 120.570 -0.218 0.000 4.025 708 I HA 0.463 4.633 4.170 0.000 0.000 0.336 708 I C -0.223 175.796 176.117 -0.163 0.000 1.390 708 I CA 0.115 61.317 61.300 -0.163 0.000 1.099 708 I CB 0.315 38.184 38.000 -0.219 0.000 1.049 708 I HN 0.595 nan 8.210 nan 0.000 0.394 709 N N 0.770 119.142 118.700 -0.547 0.000 2.846 709 N HA 0.384 5.124 4.740 0.000 0.000 0.248 709 N C -3.002 172.052 175.510 -0.760 0.000 1.097 709 N CA -0.752 51.873 53.050 -0.707 0.000 1.013 709 N CB 1.831 40.090 38.487 -0.382 0.000 1.686 709 N HN -0.213 nan 8.380 nan 0.000 0.520 710 P HA 0.025 nan 4.420 nan 0.000 0.266 710 P C -0.139 176.996 177.300 -0.274 0.000 1.186 710 P CA 0.004 62.846 63.100 -0.431 0.000 0.767 710 P CB 0.371 31.920 31.700 -0.251 0.000 0.820 711 S N 1.917 117.498 115.700 -0.198 0.000 2.647 711 S HA 0.017 4.487 4.470 0.000 0.000 0.251 711 S C 1.288 175.821 174.600 -0.112 0.000 1.320 711 S CA -0.239 57.875 58.200 -0.143 0.000 0.968 711 S CB 0.001 63.137 63.200 -0.107 0.000 1.005 711 S HN 0.427 nan 8.310 nan 0.000 0.576 712 E N 2.071 122.220 120.200 -0.086 0.000 2.160 712 E HA -0.149 4.201 4.350 0.000 0.000 0.195 712 E C 0.723 177.290 176.600 -0.055 0.000 0.991 712 E CA 1.210 57.570 56.400 -0.067 0.000 0.810 712 E CB -0.525 29.143 29.700 -0.054 0.000 0.742 712 E HN 0.802 nan 8.360 nan 0.000 0.466 713 N N -0.505 118.163 118.700 -0.053 0.000 2.635 713 N HA 0.099 4.839 4.740 0.000 0.000 0.307 713 N C 0.638 176.124 175.510 -0.041 0.000 1.433 713 N CA 0.385 53.411 53.050 -0.039 0.000 0.973 713 N CB 0.351 38.819 38.487 -0.032 0.000 1.304 713 N HN 0.026 nan 8.380 nan 0.000 0.507 714 G N 0.680 109.448 108.800 -0.053 0.000 2.361 714 G HA2 -0.321 3.639 3.960 0.000 0.000 0.294 714 G HA3 -0.321 3.639 3.960 0.000 0.000 0.294 714 G C -0.419 174.456 174.900 -0.041 0.000 1.004 714 G CA 0.646 45.716 45.100 -0.050 0.000 0.870 714 G HN 0.646 nan 8.290 nan 0.000 0.510 715 D N -0.089 120.276 120.400 -0.057 0.000 2.308 715 D HA 0.506 5.146 4.640 0.000 0.000 0.251 715 D C 1.443 177.719 176.300 -0.040 0.000 1.127 715 D CA 0.488 54.465 54.000 -0.038 0.000 0.876 715 D CB 0.759 41.535 40.800 -0.040 0.000 1.176 715 D HN 0.254 nan 8.370 nan 0.000 0.446 716 T N -0.562 114.010 114.554 0.029 0.000 3.339 716 T HA 0.278 4.628 4.350 0.000 0.000 0.292 716 T C 0.145 174.930 174.700 0.142 0.000 1.012 716 T CA -0.611 61.575 62.100 0.143 0.000 0.937 716 T CB -0.487 68.532 68.868 0.252 0.000 1.164 716 T HN 0.213 nan 8.240 nan 0.000 0.509 717 S N 0.384 116.124 115.700 0.065 0.000 2.593 717 S HA 0.437 4.907 4.470 0.000 0.000 0.297 717 S C 1.379 176.005 174.600 0.043 0.000 1.112 717 S CA -0.050 58.179 58.200 0.048 0.000 1.043 717 S CB 1.510 64.724 63.200 0.023 0.000 1.054 717 S HN 0.372 nan 8.310 nan 0.000 0.516 718 T N -0.440 114.140 114.554 0.043 0.000 3.051 718 T HA -0.132 4.218 4.350 0.000 0.000 0.269 718 T C 1.436 176.142 174.700 0.010 0.000 1.127 718 T CA 1.278 63.400 62.100 0.036 0.000 1.107 718 T CB -0.784 68.113 68.868 0.048 0.000 0.898 718 T HN 0.612 nan 8.240 nan 0.000 0.517 719 N N 2.648 121.351 118.700 0.005 0.000 2.182 719 N HA -0.064 4.676 4.740 0.000 0.000 0.192 719 N C 1.342 176.838 175.510 -0.024 0.000 1.007 719 N CA 1.485 54.529 53.050 -0.011 0.000 0.873 719 N CB -0.845 37.636 38.487 -0.010 0.000 0.998 719 N HN 0.634 nan 8.380 nan 0.000 0.436 720 G N -0.574 108.211 108.800 -0.024 0.000 4.294 720 G HA2 0.453 4.413 3.960 0.000 0.000 0.301 720 G HA3 0.453 4.413 3.960 0.000 0.000 0.301 720 G C -0.387 174.489 174.900 -0.041 0.000 1.321 720 G CA -0.370 44.707 45.100 -0.037 0.000 1.190 720 G HN 0.180 nan 8.290 nan 0.000 0.600 721 I N -0.295 120.250 120.570 -0.041 0.000 2.608 721 I HA 0.339 4.509 4.170 0.000 0.000 0.295 721 I C -0.353 175.724 176.117 -0.067 0.000 1.049 721 I CA -1.024 60.251 61.300 -0.043 0.000 1.063 721 I CB 2.985 40.975 38.000 -0.018 0.000 1.248 721 I HN -0.084 nan 8.210 nan 0.000 0.424 722 K N 6.545 126.905 120.400 -0.067 0.000 2.267 722 K HA 0.310 4.630 4.320 0.000 0.000 0.282 722 K C -0.560 175.990 176.600 -0.083 0.000 1.078 722 K CA -0.604 55.634 56.287 -0.081 0.000 0.903 722 K CB 0.438 32.897 32.500 -0.068 0.000 1.111 722 K HN 0.494 nan 8.250 nan 0.000 0.475 723 R N 4.064 124.485 120.500 -0.131 0.000 2.873 723 R HA 0.522 4.862 4.340 0.000 0.000 0.264 723 R C -0.749 175.475 176.300 -0.127 0.000 1.026 723 R CA -0.750 55.276 56.100 -0.123 0.000 1.002 723 R CB 0.693 30.896 30.300 -0.160 0.000 1.174 723 R HN 0.411 nan 8.270 nan 0.000 0.488 724 I N 2.031 122.590 120.570 -0.019 0.000 2.418 724 I HA 0.275 4.445 4.170 0.000 0.000 0.287 724 I C 0.232 176.466 176.117 0.195 0.000 1.008 724 I CA -1.139 60.181 61.300 0.034 0.000 1.104 724 I CB 2.025 40.044 38.000 0.031 0.000 1.264 724 I HN 0.440 nan 8.210 nan 0.000 0.438 725 L N 6.673 128.045 121.223 0.248 0.000 2.584 725 L HA 0.098 4.439 4.340 0.000 0.000 0.272 725 L C 0.529 177.508 176.870 0.182 0.000 1.195 725 L CA 0.748 55.822 54.840 0.390 0.000 0.920 725 L CB 0.478 42.711 42.059 0.290 0.000 1.173 725 L HN 0.702 nan 8.230 nan 0.000 0.489 726 I N 4.816 125.469 120.570 0.138 0.000 3.194 726 I HA 0.108 4.278 4.170 0.000 0.000 0.271 726 I C -0.256 175.959 176.117 0.163 0.000 1.150 726 I CA 0.118 61.463 61.300 0.075 0.000 1.440 726 I CB 0.606 38.578 38.000 -0.048 0.000 1.276 726 I HN 0.477 nan 8.210 nan 0.000 0.457 727 F N 0.788 120.713 119.950 -0.042 0.000 2.617 727 F HA 0.455 4.982 4.527 0.000 0.000 0.325 727 F C -0.559 175.193 175.800 -0.079 0.000 1.179 727 F CA -0.545 57.434 58.000 -0.036 0.000 0.965 727 F CB 1.664 40.656 39.000 -0.013 0.000 1.232 727 F HN -0.350 nan 8.300 nan 0.000 0.461 728 S N 7.011 122.347 115.700 -0.607 0.000 2.539 728 S HA 0.523 4.993 4.470 0.000 0.000 0.235 728 S C -1.365 172.867 174.600 -0.612 0.000 1.326 728 S CA -0.609 57.289 58.200 -0.503 0.000 1.183 728 S CB -0.004 63.060 63.200 -0.227 0.000 1.073 728 S HN 0.549 nan 8.310 nan 0.000 0.480 729 K N 2.928 122.864 120.400 -0.773 0.000 2.318 729 K HA 0.475 4.795 4.320 0.000 0.000 0.249 729 K C -0.174 176.239 176.600 -0.311 0.000 0.942 729 K CA -0.831 55.139 56.287 -0.528 0.000 0.808 729 K CB 1.963 34.128 32.500 -0.558 0.000 1.189 729 K HN 0.490 nan 8.250 nan 0.000 0.428 730 K N -0.167 120.042 120.400 -0.318 0.000 2.233 730 K HA 0.131 4.451 4.320 0.000 0.000 0.239 730 K C 1.565 178.013 176.600 -0.253 0.000 1.064 730 K CA 0.134 56.268 56.287 -0.256 0.000 0.884 730 K CB 0.266 32.605 32.500 -0.268 0.000 1.166 730 K HN 0.798 nan 8.250 nan 0.000 0.512 731 G N 0.106 108.837 108.800 -0.115 0.000 2.403 731 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 731 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 731 G C 1.268 176.147 174.900 -0.035 0.000 1.154 731 G CA 0.769 45.845 45.100 -0.040 0.000 0.784 731 G HN 0.750 nan 8.290 nan 0.000 0.538 732 Y N -0.287 120.009 120.300 -0.007 0.000 2.616 732 Y HA 0.435 4.985 4.550 0.000 0.000 0.296 732 Y C 2.139 178.046 175.900 0.012 0.000 1.154 732 Y CA 0.881 58.979 58.100 -0.003 0.000 1.325 732 Y CB -0.547 37.905 38.460 -0.015 0.000 1.007 732 Y HN 0.256 nan 8.280 nan 0.000 0.542 733 E N 0.892 120.805 120.200 -0.478 0.000 2.447 733 E HA 0.417 4.767 4.350 0.000 0.000 0.195 733 E C 0.033 176.588 176.600 -0.076 0.000 1.028 733 E CA 0.808 57.032 56.400 -0.294 0.000 0.876 733 E CB -0.059 29.388 29.700 -0.422 0.000 0.885 733 E HN 0.559 nan 8.360 nan 0.000 0.500 734 I N 0.000 120.548 120.570 -0.037 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.326 61.300 0.044 0.000 1.566 734 I CB 0.000 38.066 38.000 0.110 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494