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 3kmw_1_A DATA FIRST_RESID 185 DATA SEQUENCE HSGIDFKQLN FLTKLNENHS GELWKGRWQG NDIVVKVLKV RDWSTRKSRD DATA SEQUENCE FNEECPRLRI FSHPNVLPVL GACQSPPAPH PTLITHWMPY GSLYNVLHEG DATA SEQUENCE TNFVVDQSQA VKFALDMARG MAFLHTLEPL IPRHALNSRS VMIDEDMTAR DATA SEQUENCE ISMADVKFSF QSPGRMYAPA WVAPEALQKK PEDTNRRSAD MWSFAVLLWE DATA SEQUENCE LVTREVPFAD LSNMEIGMKV ALEGLRPTIP PGISPHVSKL MKICMNEDPA DATA SEQUENCE KRPKFDMIVP ILEKMQDK 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 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 175.346 175.328 0.030 0.000 0.993 185 H CA 0.000 56.066 56.048 0.031 0.000 1.023 185 H CB 0.000 29.778 29.762 0.027 0.000 1.292 186 S N 0.044 115.817 115.700 0.122 0.000 2.593 186 S HA 0.324 4.184 4.470 -1.017 0.000 0.217 186 S C 1.338 175.994 174.600 0.094 0.000 0.966 186 S CA 0.420 58.675 58.200 0.093 0.000 0.914 186 S CB 0.638 63.881 63.200 0.071 0.000 0.776 186 S HN 1.020 nan 8.310 nan 0.000 0.523 187 G N 1.376 110.238 108.800 0.104 0.000 2.593 187 G HA2 -0.212 3.138 3.960 -1.017 0.000 0.237 187 G HA3 -0.212 3.138 3.960 -1.017 0.000 0.237 187 G C -0.474 174.460 174.900 0.056 0.000 1.312 187 G CA -0.217 44.920 45.100 0.062 0.000 0.896 187 G HN 0.525 nan 8.290 nan 0.000 0.574 188 I N 0.893 121.457 120.570 -0.010 0.000 2.488 188 I HA 0.320 3.880 4.170 -1.017 0.000 0.299 188 I C -0.125 176.016 176.117 0.040 0.000 0.984 188 I CA -0.468 60.801 61.300 -0.053 0.000 1.250 188 I CB 1.629 39.387 38.000 -0.404 0.000 1.389 188 I HN 0.582 nan 8.210 nan 0.000 0.488 189 D N 4.078 124.547 120.400 0.114 0.000 2.316 189 D HA 0.010 4.040 4.640 -1.017 0.000 0.245 189 D C 0.641 177.039 176.300 0.163 0.000 1.171 189 D CA -0.019 54.074 54.000 0.155 0.000 0.856 189 D CB 0.602 41.502 40.800 0.166 0.000 1.090 189 D HN 0.376 nan 8.370 nan 0.000 0.476 190 F N 4.265 124.237 119.950 0.037 0.000 2.192 190 F HA -0.189 3.728 4.527 -1.017 0.000 0.301 190 F C 1.778 177.631 175.800 0.089 0.000 1.079 190 F CA 1.275 59.304 58.000 0.049 0.000 1.303 190 F CB 0.274 39.303 39.000 0.050 0.000 1.024 190 F HN 0.318 nan 8.300 nan 0.000 0.494 191 K N 0.324 120.882 120.400 0.265 0.000 2.283 191 K HA -0.140 3.570 4.320 -1.017 0.000 0.202 191 K C 1.734 178.391 176.600 0.095 0.000 1.048 191 K CA 1.101 57.489 56.287 0.169 0.000 0.948 191 K CB -0.593 32.001 32.500 0.158 0.000 0.742 191 K HN 0.518 nan 8.250 nan 0.000 0.458 192 Q N 0.373 120.246 119.800 0.121 0.000 2.472 192 Q HA 0.102 3.832 4.340 -1.017 0.000 0.208 192 Q C 0.175 176.264 176.000 0.149 0.000 0.958 192 Q CA 0.064 55.965 55.803 0.164 0.000 0.932 192 Q CB 0.038 28.960 28.738 0.306 0.000 1.007 192 Q HN 0.231 nan 8.270 nan 0.000 0.508 193 L N 1.666 122.874 121.223 -0.025 0.000 2.331 193 L HA 0.163 3.893 4.340 -1.017 0.000 0.278 193 L C 0.184 176.958 176.870 -0.160 0.000 1.106 193 L CA -0.190 54.531 54.840 -0.198 0.000 0.824 193 L CB 0.419 42.114 42.059 -0.606 0.000 1.142 193 L HN 0.118 nan 8.230 nan 0.000 0.443 194 N N 3.023 121.634 118.700 -0.148 0.000 2.485 194 N HA 0.295 4.425 4.740 -1.017 0.000 0.243 194 N C -1.219 174.207 175.510 -0.140 0.000 0.987 194 N CA -0.648 52.361 53.050 -0.069 0.000 0.940 194 N CB 0.589 39.055 38.487 -0.035 0.000 1.122 194 N HN 0.289 nan 8.380 nan 0.000 0.509 195 F N 3.774 123.618 119.950 -0.177 0.000 2.421 195 F HA 0.262 4.178 4.527 -1.017 0.000 0.358 195 F C 1.087 176.882 175.800 -0.007 0.000 1.115 195 F CA -0.507 57.386 58.000 -0.179 0.000 1.160 195 F CB 1.181 39.857 39.000 -0.541 0.000 1.123 195 F HN 0.438 nan 8.300 nan 0.000 0.508 196 L N 1.064 122.415 121.223 0.214 0.000 2.269 196 L HA 0.197 3.927 4.340 -1.017 0.000 0.200 196 L C 0.770 177.782 176.870 0.237 0.000 1.069 196 L CA 0.629 55.560 54.840 0.152 0.000 0.804 196 L CB 0.205 42.277 42.059 0.021 0.000 0.987 196 L HN 0.581 nan 8.230 nan 0.000 0.468 197 T N -0.364 114.378 114.554 0.314 0.000 3.193 197 T HA 0.179 3.919 4.350 -1.017 0.000 0.332 197 T C -1.200 173.546 174.700 0.076 0.000 1.208 197 T CA -0.729 61.482 62.100 0.184 0.000 1.080 197 T CB 1.486 70.370 68.868 0.027 0.000 1.180 197 T HN -0.038 nan 8.240 nan 0.000 0.469 198 K N 4.662 124.848 120.400 -0.357 0.000 2.339 198 K HA 0.391 4.101 4.320 -1.017 0.000 0.286 198 K C 0.776 177.126 176.600 -0.416 0.000 1.050 198 K CA -0.360 55.385 56.287 -0.904 0.000 0.956 198 K CB 0.468 32.087 32.500 -1.468 0.000 0.990 198 K HN 0.601 nan 8.250 nan 0.000 0.475 199 L N 2.590 123.623 121.223 -0.318 0.000 2.357 199 L HA 0.181 3.911 4.340 -1.017 0.000 0.211 199 L C 0.410 177.195 176.870 -0.141 0.000 1.075 199 L CA -0.050 54.714 54.840 -0.127 0.000 0.830 199 L CB 0.035 42.101 42.059 0.012 0.000 0.996 199 L HN 0.672 nan 8.230 nan 0.000 0.467 200 N N -0.241 118.335 118.700 -0.206 0.000 3.043 200 N HA 0.190 4.320 4.740 -1.017 0.000 0.243 200 N C -1.931 173.468 175.510 -0.185 0.000 1.347 200 N CA -0.572 52.382 53.050 -0.160 0.000 0.896 200 N CB 1.513 39.934 38.487 -0.110 0.000 1.501 200 N HN 0.135 nan 8.380 nan 0.000 0.504 201 E N 0.636 120.745 120.200 -0.152 0.000 2.308 201 E HA 0.623 4.363 4.350 -1.017 0.000 0.275 201 E C -1.031 175.488 176.600 -0.135 0.000 0.890 201 E CA -0.890 55.428 56.400 -0.136 0.000 0.754 201 E CB 2.094 31.723 29.700 -0.118 0.000 1.207 201 E HN 0.660 nan 8.360 nan 0.000 0.426 202 N N 0.108 118.704 118.700 -0.173 0.000 3.449 202 N HA 0.024 4.154 4.740 -1.017 0.000 0.312 202 N C 0.846 176.206 175.510 -0.249 0.000 1.582 202 N CA -0.471 52.446 53.050 -0.221 0.000 0.850 202 N CB -0.261 38.019 38.487 -0.344 0.000 1.822 202 N HN 0.680 nan 8.380 nan 0.000 0.577 203 H N -1.253 117.720 119.070 -0.162 0.000 2.460 203 H HA 0.040 3.985 4.556 -1.020 0.000 0.297 203 H C 0.403 175.681 175.328 -0.084 0.000 1.103 203 H CA 1.881 57.851 56.048 -0.131 0.000 1.292 203 H CB -0.240 29.372 29.762 -0.251 0.000 1.376 203 H HN 0.422 nan 8.280 nan 0.000 0.531 204 S N -0.220 115.185 115.700 -0.492 0.000 2.478 204 S HA 0.305 4.165 4.470 -1.017 0.000 0.222 204 S C 1.472 176.001 174.600 -0.118 0.000 1.008 204 S CA 0.455 58.532 58.200 -0.205 0.000 0.928 204 S CB 0.513 63.568 63.200 -0.242 0.000 0.781 204 S HN 0.981 nan 8.310 nan 0.000 0.518 205 G N 1.459 110.167 108.800 -0.153 0.000 2.013 205 G HA2 0.043 3.393 3.960 -1.017 0.000 0.076 205 G HA3 0.043 3.393 3.960 -1.017 0.000 0.076 205 G C -1.558 173.287 174.900 -0.092 0.000 1.053 205 G CA -0.251 44.781 45.100 -0.113 0.000 1.230 205 G HN 0.453 nan 8.290 nan 0.000 0.431 206 E N -0.812 119.376 120.200 -0.020 0.000 2.413 206 E HA 0.736 4.476 4.350 -1.017 0.000 0.277 206 E C -1.852 174.815 176.600 0.111 0.000 0.958 206 E CA -1.010 55.400 56.400 0.016 0.000 0.779 206 E CB 2.874 32.610 29.700 0.060 0.000 1.278 206 E HN 0.765 nan 8.360 nan 0.000 0.456 207 L N 1.347 122.589 121.223 0.033 0.000 2.385 207 L HA 0.601 4.331 4.340 -1.017 0.000 0.273 207 L C -1.978 174.922 176.870 0.050 0.000 0.990 207 L CA -0.135 54.777 54.840 0.121 0.000 0.821 207 L CB 1.182 43.271 42.059 0.051 0.000 1.279 207 L HN 0.635 nan 8.230 nan 0.000 0.412 208 W N 3.664 125.026 121.300 0.103 0.000 2.781 208 W HA 0.577 4.628 4.660 -1.015 0.000 0.345 208 W C -0.401 176.146 176.519 0.046 0.000 1.085 208 W CA -0.696 56.712 57.345 0.106 0.000 1.198 208 W CB 1.377 30.977 29.460 0.234 0.000 1.423 208 W HN 0.334 nan 8.180 nan 0.000 0.532 209 K N 1.304 121.841 120.400 0.229 0.000 2.174 209 K HA 0.711 4.421 4.320 -1.017 0.000 0.275 209 K C 0.196 176.814 176.600 0.029 0.000 1.015 209 K CA 0.059 56.373 56.287 0.045 0.000 0.933 209 K CB 0.671 33.032 32.500 -0.233 0.000 1.025 209 K HN 0.728 nan 8.250 nan 0.000 0.463 210 G N 2.556 111.318 108.800 -0.064 0.000 2.650 210 G HA2 0.458 3.808 3.960 -1.017 0.000 0.310 210 G HA3 0.458 3.808 3.960 -1.017 0.000 0.310 210 G C -1.536 173.313 174.900 -0.084 0.000 1.270 210 G CA -0.832 44.204 45.100 -0.108 0.000 0.810 210 G HN 0.566 nan 8.290 nan 0.000 0.493 211 R N -1.485 118.971 120.500 -0.072 0.000 2.740 211 R HA 0.586 4.316 4.340 -1.017 0.000 0.273 211 R C -2.146 174.201 176.300 0.079 0.000 0.998 211 R CA -0.701 55.403 56.100 0.006 0.000 0.900 211 R CB 3.105 33.395 30.300 -0.017 0.000 1.223 211 R HN 0.622 nan 8.270 nan 0.000 0.466 212 W N 2.825 124.073 121.300 -0.087 0.000 3.544 212 W HA 0.160 4.209 4.660 -1.018 0.000 0.326 212 W C -0.878 175.618 176.519 -0.039 0.000 1.137 212 W CA -0.192 57.102 57.345 -0.084 0.000 1.252 212 W CB 1.043 30.437 29.460 -0.110 0.000 1.302 212 W HN 0.738 nan 8.180 nan 0.000 0.467 213 Q N 4.521 123.904 119.800 -0.694 0.000 2.453 213 Q HA -0.200 3.530 4.340 -1.017 0.000 0.294 213 Q C 1.228 176.996 176.000 -0.386 0.000 1.295 213 Q CA 1.847 57.189 55.803 -0.769 0.000 0.853 213 Q CB -1.435 26.401 28.738 -1.503 0.000 1.193 213 Q HN 1.580 nan 8.270 nan 0.000 0.461 214 G N -0.658 108.023 108.800 -0.198 0.000 2.148 214 G HA2 -0.277 3.073 3.960 -1.017 0.000 0.254 214 G HA3 -0.277 3.073 3.960 -1.017 0.000 0.254 214 G C -0.151 174.749 174.900 0.000 0.000 0.981 214 G CA 0.205 45.252 45.100 -0.088 0.000 0.670 214 G HN 0.403 nan 8.290 nan 0.000 0.528 215 N N 1.049 119.781 118.700 0.054 0.000 2.399 215 N HA 0.360 4.490 4.740 -1.017 0.000 0.295 215 N C -1.198 174.430 175.510 0.197 0.000 1.048 215 N CA -0.536 52.642 53.050 0.213 0.000 0.886 215 N CB 1.269 39.953 38.487 0.329 0.000 1.185 215 N HN 0.101 nan 8.380 nan 0.000 0.487 216 D N 2.280 122.819 120.400 0.232 0.000 2.317 216 D HA 0.319 4.349 4.640 -1.017 0.000 0.252 216 D C 0.416 176.904 176.300 0.313 0.000 1.174 216 D CA 0.080 54.189 54.000 0.180 0.000 0.866 216 D CB 1.187 42.070 40.800 0.138 0.000 1.127 216 D HN 0.474 nan 8.370 nan 0.000 0.467 217 I N -1.356 119.334 120.570 0.201 0.000 3.042 217 I HA 0.637 4.197 4.170 -1.017 0.000 0.310 217 I C -0.426 175.811 176.117 0.201 0.000 1.117 217 I CA -1.241 60.179 61.300 0.199 0.000 1.003 217 I CB 2.095 40.145 38.000 0.082 0.000 1.228 217 I HN 0.053 nan 8.210 nan 0.000 0.443 218 V N 1.430 121.464 119.914 0.201 0.000 2.667 218 V HA 0.761 4.271 4.120 -1.017 0.000 0.308 218 V C -0.455 175.680 176.094 0.068 0.000 1.048 218 V CA -0.656 61.751 62.300 0.178 0.000 0.928 218 V CB 1.529 33.499 31.823 0.245 0.000 1.004 218 V HN 0.609 nan 8.190 nan 0.000 0.444 219 V N 3.214 123.169 119.914 0.069 0.000 2.378 219 V HA 0.516 4.026 4.120 -1.017 0.000 0.288 219 V C -0.083 176.117 176.094 0.177 0.000 1.016 219 V CA -0.564 61.744 62.300 0.014 0.000 0.840 219 V CB 1.314 32.987 31.823 -0.250 0.000 0.994 219 V HN 1.017 nan 8.190 nan 0.000 0.431 220 K N 4.503 124.991 120.400 0.147 0.000 2.253 220 K HA 0.555 4.265 4.320 -1.017 0.000 0.277 220 K C -0.994 175.706 176.600 0.168 0.000 1.053 220 K CA -0.230 56.156 56.287 0.166 0.000 0.892 220 K CB 1.258 33.842 32.500 0.140 0.000 1.102 220 K HN 0.461 nan 8.250 nan 0.000 0.469 221 V N 6.683 126.703 119.914 0.178 0.000 2.350 221 V HA 0.332 3.842 4.120 -1.017 0.000 0.276 221 V C -0.110 175.970 176.094 -0.023 0.000 1.028 221 V CA -0.841 61.522 62.300 0.106 0.000 0.860 221 V CB 0.799 32.712 31.823 0.150 0.000 0.990 221 V HN 0.653 nan 8.190 nan 0.000 0.453 222 L N 6.002 127.157 121.223 -0.112 0.000 2.292 222 L HA 0.502 4.232 4.340 -1.017 0.000 0.284 222 L C 0.436 177.153 176.870 -0.254 0.000 1.065 222 L CA -0.391 54.359 54.840 -0.150 0.000 0.806 222 L CB 0.966 42.934 42.059 -0.153 0.000 1.175 222 L HN 0.700 nan 8.230 nan 0.000 0.431 223 K N 2.812 123.105 120.400 -0.179 0.000 2.159 223 K HA 0.746 4.456 4.320 -1.017 0.000 0.266 223 K C -1.321 175.220 176.600 -0.098 0.000 0.975 223 K CA -0.713 55.460 56.287 -0.190 0.000 0.865 223 K CB 2.050 34.458 32.500 -0.153 0.000 1.087 223 K HN 0.322 nan 8.250 nan 0.000 0.446 224 V N 2.791 122.633 119.914 -0.121 0.000 2.612 224 V HA 0.329 3.839 4.120 -1.017 0.000 0.301 224 V C -0.493 175.628 176.094 0.045 0.000 1.059 224 V CA -0.920 61.379 62.300 -0.001 0.000 0.886 224 V CB 1.489 33.283 31.823 -0.048 0.000 1.007 224 V HN 0.867 nan 8.190 nan 0.000 0.426 225 R N 2.800 123.355 120.500 0.091 0.000 2.490 225 R HA 0.302 4.032 4.340 -1.017 0.000 0.280 225 R C -0.193 176.181 176.300 0.122 0.000 1.077 225 R CA 0.218 56.372 56.100 0.090 0.000 1.065 225 R CB 0.281 30.631 30.300 0.082 0.000 1.003 225 R HN 0.831 nan 8.270 nan 0.000 0.470 226 D N 2.298 122.764 120.400 0.109 0.000 2.705 226 D HA -0.256 3.774 4.640 -1.017 0.000 0.240 226 D C -0.778 175.604 176.300 0.137 0.000 1.137 226 D CA 0.812 54.870 54.000 0.097 0.000 0.677 226 D CB -0.819 40.023 40.800 0.070 0.000 1.049 226 D HN 0.549 nan 8.370 nan 0.000 0.427 227 W N 1.156 122.404 121.300 -0.087 0.000 2.193 227 W HA 0.205 4.256 4.660 -1.016 0.000 0.338 227 W C 0.526 176.976 176.519 -0.116 0.000 1.310 227 W CA 0.613 57.868 57.345 -0.150 0.000 1.243 227 W CB 0.622 29.978 29.460 -0.173 0.000 1.165 227 W HN 0.214 nan 8.180 nan 0.000 0.566 228 S N 2.190 117.510 115.700 -0.633 0.000 2.651 228 S HA 0.193 4.053 4.470 -1.017 0.000 0.279 228 S C 0.236 174.412 174.600 -0.707 0.000 1.148 228 S CA -0.329 57.579 58.200 -0.488 0.000 0.837 228 S CB 1.727 64.760 63.200 -0.279 0.000 1.138 228 S HN 0.511 nan 8.310 nan 0.000 0.478 229 T N 0.136 114.446 114.554 -0.407 0.000 2.788 229 T HA -0.113 3.627 4.350 -1.017 0.000 0.268 229 T C 1.839 176.354 174.700 -0.308 0.000 1.044 229 T CA 1.913 63.815 62.100 -0.331 0.000 1.139 229 T CB -0.588 68.174 68.868 -0.178 0.000 0.867 229 T HN 0.638 nan 8.240 nan 0.000 0.454 230 R N 0.304 120.652 120.500 -0.254 0.000 2.083 230 R HA -0.088 3.642 4.340 -1.017 0.000 0.237 230 R C 2.384 178.555 176.300 -0.215 0.000 1.137 230 R CA 1.748 57.742 56.100 -0.175 0.000 0.951 230 R CB -0.093 30.141 30.300 -0.111 0.000 0.851 230 R HN 0.357 nan 8.270 nan 0.000 0.434 231 K N -0.362 119.796 120.400 -0.403 0.000 2.097 231 K HA -0.085 3.625 4.320 -1.017 0.000 0.205 231 K C 2.247 178.447 176.600 -0.667 0.000 1.050 231 K CA 1.463 57.459 56.287 -0.486 0.000 0.938 231 K CB -0.186 31.858 32.500 -0.761 0.000 0.718 231 K HN 0.081 nan 8.250 nan 0.000 0.442 232 S N 0.993 116.072 115.700 -1.034 0.000 2.368 232 S HA -0.145 3.715 4.470 -1.017 0.000 0.225 232 S C 2.122 176.694 174.600 -0.046 0.000 1.030 232 S CA 0.938 58.819 58.200 -0.532 0.000 0.999 232 S CB -0.095 62.813 63.200 -0.486 0.000 0.844 232 S HN 0.177 nan 8.310 nan 0.000 0.459 233 R N 1.195 121.636 120.500 -0.097 0.000 2.083 233 R HA -0.110 3.620 4.340 -1.017 0.000 0.237 233 R C 1.501 177.854 176.300 0.089 0.000 1.137 233 R CA 2.175 58.278 56.100 0.005 0.000 0.951 233 R CB -1.206 29.079 30.300 -0.026 0.000 0.851 233 R HN 0.438 nan 8.270 nan 0.000 0.434 234 D N -0.141 120.333 120.400 0.123 0.000 2.117 234 D HA -0.168 3.862 4.640 -1.017 0.000 0.197 234 D C 1.676 178.203 176.300 0.379 0.000 0.987 234 D CA 0.919 55.061 54.000 0.236 0.000 0.829 234 D CB -0.518 40.454 40.800 0.288 0.000 0.961 234 D HN 0.162 nan 8.370 nan 0.000 0.460 235 F N 2.323 122.471 119.950 0.331 0.000 2.091 235 F HA -0.219 3.697 4.527 -1.018 0.000 0.299 235 F C 1.800 177.706 175.800 0.177 0.000 1.103 235 F CA 1.357 59.548 58.000 0.319 0.000 1.228 235 F CB -0.362 38.843 39.000 0.341 0.000 0.984 235 F HN -0.116 nan 8.300 nan 0.000 0.477 236 N N 0.334 119.094 118.700 0.100 0.000 2.309 236 N HA -0.122 4.008 4.740 -1.017 0.000 0.182 236 N C 1.641 177.139 175.510 -0.020 0.000 1.018 236 N CA 1.188 54.214 53.050 -0.040 0.000 0.876 236 N CB -0.403 38.116 38.487 0.053 0.000 0.972 236 N HN 0.423 nan 8.380 nan 0.000 0.434 237 E N 0.865 121.095 120.200 0.050 0.000 2.170 237 E HA -0.031 3.709 4.350 -1.017 0.000 0.191 237 E C 1.436 178.071 176.600 0.058 0.000 0.981 237 E CA 0.481 56.910 56.400 0.049 0.000 0.830 237 E CB 0.018 29.759 29.700 0.069 0.000 0.775 237 E HN 0.534 nan 8.360 nan 0.000 0.470 238 E N 0.133 120.406 120.200 0.122 0.000 2.112 238 E HA -0.069 3.671 4.350 -1.017 0.000 0.190 238 E C 2.153 178.839 176.600 0.144 0.000 0.979 238 E CA 0.618 57.120 56.400 0.170 0.000 0.814 238 E CB -0.057 29.861 29.700 0.363 0.000 0.762 238 E HN 0.133 nan 8.360 nan 0.000 0.460 239 C N 0.950 120.304 119.300 0.090 0.000 2.413 239 C HA -0.077 3.773 4.460 -1.017 0.000 0.276 239 C C -0.432 174.533 174.990 -0.042 0.000 1.248 239 C CA 0.580 59.604 59.018 0.009 0.000 1.742 239 C CB -1.246 26.316 27.740 -0.296 0.000 2.017 239 C HN 0.341 nan 8.230 nan 0.000 0.481 240 P HA -0.133 nan 4.420 nan 0.000 0.217 240 P C 1.357 178.626 177.300 -0.050 0.000 1.148 240 P CA 1.378 64.424 63.100 -0.090 0.000 0.828 240 P CB -0.259 31.368 31.700 -0.121 0.000 0.783 241 R N -0.814 119.665 120.500 -0.034 0.000 2.237 241 R HA 0.007 3.737 4.340 -1.017 0.000 0.219 241 R C 1.753 178.022 176.300 -0.050 0.000 1.080 241 R CA 0.861 56.942 56.100 -0.031 0.000 0.995 241 R CB -0.709 29.572 30.300 -0.031 0.000 0.875 241 R HN 0.331 nan 8.270 nan 0.000 0.462 242 L N 0.318 121.503 121.223 -0.064 0.000 2.592 242 L HA 0.112 3.842 4.340 -1.017 0.000 0.227 242 L C 0.690 177.484 176.870 -0.127 0.000 1.127 242 L CA 0.163 54.943 54.840 -0.100 0.000 0.884 242 L CB 0.066 42.075 42.059 -0.084 0.000 1.065 242 L HN -0.061 nan 8.230 nan 0.000 0.457 243 R N 1.492 121.937 120.500 -0.091 0.000 4.071 243 R HA 0.319 4.049 4.340 -1.017 0.000 0.220 243 R C -0.489 175.714 176.300 -0.162 0.000 1.614 243 R CA -0.053 55.973 56.100 -0.124 0.000 1.505 243 R CB -0.145 30.205 30.300 0.083 0.000 1.384 243 R HN 0.217 nan 8.270 nan 0.000 0.758 244 I N 1.939 122.329 120.570 -0.301 0.000 2.291 244 I HA 0.121 3.681 4.170 -1.017 0.000 0.290 244 I C 0.237 176.152 176.117 -0.336 0.000 1.050 244 I CA -0.254 60.948 61.300 -0.164 0.000 1.245 244 I CB 0.572 38.550 38.000 -0.038 0.000 1.405 244 I HN 0.365 nan 8.210 nan 0.000 0.478 245 F N 2.513 122.478 119.950 0.026 0.000 2.664 245 F HA 0.029 3.947 4.527 -1.014 0.000 0.303 245 F C 1.955 177.732 175.800 -0.039 0.000 1.092 245 F CA -0.085 57.920 58.000 0.008 0.000 1.305 245 F CB 0.252 39.271 39.000 0.032 0.000 1.054 245 F HN 0.488 nan 8.300 nan 0.000 0.565 246 S N -2.170 113.545 115.700 0.024 0.000 2.557 246 S HA 0.169 4.029 4.470 -1.017 0.000 0.223 246 S C -0.083 174.329 174.600 -0.313 0.000 0.969 246 S CA -0.159 57.996 58.200 -0.075 0.000 0.927 246 S CB -0.575 62.637 63.200 0.021 0.000 0.806 246 S HN 0.399 nan 8.310 nan 0.000 0.489 247 H N 1.436 120.231 119.070 -0.459 0.000 2.782 247 H HA 0.398 4.343 4.556 -1.018 0.000 0.347 247 H C -2.262 172.913 175.328 -0.255 0.000 1.038 247 H CA -1.412 54.336 56.048 -0.499 0.000 1.255 247 H CB 2.045 31.252 29.762 -0.924 0.000 1.623 247 H HN -0.161 nan 8.280 nan 0.000 0.525 248 P HA -0.121 nan 4.420 nan 0.000 0.220 248 P C -0.178 177.134 177.300 0.020 0.000 1.148 248 P CA 1.117 64.135 63.100 -0.137 0.000 0.803 248 P CB 0.389 31.980 31.700 -0.182 0.000 0.782 249 N N -0.639 118.206 118.700 0.242 0.000 2.295 249 N HA 0.160 4.290 4.740 -1.017 0.000 0.221 249 N C -0.624 174.922 175.510 0.060 0.000 1.129 249 N CA -0.172 52.979 53.050 0.167 0.000 0.836 249 N CB 0.407 39.003 38.487 0.182 0.000 1.040 249 N HN -0.026 nan 8.380 nan 0.000 0.494 250 V N 1.438 121.369 119.914 0.028 0.000 2.487 250 V HA 0.304 3.814 4.120 -1.017 0.000 0.298 250 V C -0.699 175.347 176.094 -0.079 0.000 1.028 250 V CA -0.952 61.310 62.300 -0.063 0.000 0.860 250 V CB 2.128 33.894 31.823 -0.095 0.000 0.991 250 V HN 0.059 nan 8.190 nan 0.000 0.427 251 L N 9.168 130.339 121.223 -0.087 0.000 2.259 251 L HA 0.584 4.314 4.340 -1.017 0.000 0.288 251 L C -2.155 174.625 176.870 -0.150 0.000 1.051 251 L CA -1.584 53.206 54.840 -0.083 0.000 0.824 251 L CB 1.184 43.214 42.059 -0.048 0.000 1.206 251 L HN 0.406 nan 8.230 nan 0.000 0.429 252 P HA 0.027 nan 4.420 nan 0.000 0.271 252 P C -0.525 176.619 177.300 -0.260 0.000 1.218 252 P CA -0.191 62.665 63.100 -0.405 0.000 0.780 252 P CB 0.968 32.077 31.700 -0.985 0.000 0.901 253 V N 4.373 124.163 119.914 -0.207 0.000 2.521 253 V HA -0.034 3.476 4.120 -1.017 0.000 0.286 253 V C 2.081 178.097 176.094 -0.130 0.000 1.034 253 V CA 0.277 62.505 62.300 -0.120 0.000 1.045 253 V CB 0.175 31.966 31.823 -0.054 0.000 0.974 253 V HN 0.483 nan 8.190 nan 0.000 0.480 254 L N 4.125 125.296 121.223 -0.086 0.000 2.109 254 L HA 0.267 3.998 4.340 -1.017 0.000 0.207 254 L C 1.108 177.986 176.870 0.013 0.000 1.086 254 L CA 1.316 56.181 54.840 0.042 0.000 0.760 254 L CB -0.287 41.745 42.059 -0.044 0.000 0.910 254 L HN 0.863 nan 8.230 nan 0.000 0.437 255 G N -1.491 107.237 108.800 -0.121 0.000 2.322 255 G HA2 0.572 3.922 3.960 -1.017 0.000 0.295 255 G HA3 0.572 3.922 3.960 -1.017 0.000 0.295 255 G C -2.204 172.605 174.900 -0.152 0.000 1.369 255 G CA 0.007 45.024 45.100 -0.138 0.000 0.821 255 G HN 0.111 nan 8.290 nan 0.000 0.536 256 A N -1.361 121.385 122.820 -0.122 0.000 2.498 256 A HA 0.715 4.425 4.320 -1.017 0.000 0.298 256 A C -0.571 177.022 177.584 0.015 0.000 1.075 256 A CA -0.443 51.562 52.037 -0.054 0.000 0.714 256 A CB 1.304 20.202 19.000 -0.170 0.000 1.299 256 A HN 1.545 nan 8.150 nan 0.000 0.407 257 C N 1.822 121.210 119.300 0.148 0.000 2.273 257 C HA 0.502 4.352 4.460 -1.017 0.000 0.328 257 C C 0.454 175.609 174.990 0.276 0.000 1.275 257 C CA -0.541 58.592 59.018 0.191 0.000 1.704 257 C CB -0.224 27.683 27.740 0.279 0.000 2.326 257 C HN 0.864 nan 8.230 nan 0.000 0.517 258 Q N 1.413 121.339 119.800 0.211 0.000 2.352 258 Q HA 0.329 4.059 4.340 -1.017 0.000 0.260 258 Q C 0.106 176.210 176.000 0.173 0.000 0.976 258 Q CA 0.370 56.320 55.803 0.245 0.000 0.881 258 Q CB 0.901 29.736 28.738 0.162 0.000 1.235 258 Q HN 0.757 nan 8.270 nan 0.000 0.419 259 S N 2.925 118.757 115.700 0.219 0.000 2.746 259 S HA 0.388 4.248 4.470 -1.017 0.000 0.273 259 S C -2.462 172.310 174.600 0.288 0.000 1.172 259 S CA -1.557 56.723 58.200 0.134 0.000 1.116 259 S CB 0.813 63.990 63.200 -0.040 0.000 1.057 259 S HN 0.361 nan 8.310 nan 0.000 0.483 260 P HA 0.293 nan 4.420 nan 0.000 0.272 260 P C -2.245 175.081 177.300 0.043 0.000 1.240 260 P CA -1.159 61.962 63.100 0.035 0.000 0.791 260 P CB 0.242 31.950 31.700 0.014 0.000 0.978 261 P HA 0.062 nan 4.420 nan 0.000 0.245 261 P C 0.507 177.740 177.300 -0.111 0.000 1.206 261 P CA 0.410 63.492 63.100 -0.031 0.000 0.781 261 P CB 0.035 31.732 31.700 -0.004 0.000 0.994 262 A N 1.967 124.706 122.820 -0.136 0.000 2.425 262 A HA 0.265 3.975 4.320 -1.017 0.000 0.242 262 A C -1.094 176.175 177.584 -0.525 0.000 1.077 262 A CA -0.881 50.929 52.037 -0.378 0.000 0.781 262 A CB -0.497 18.348 19.000 -0.258 0.000 1.020 262 A HN -0.006 nan 8.150 nan 0.000 0.494 263 P HA -0.065 nan 4.420 nan 0.000 0.218 263 P C 0.079 176.738 177.300 -1.068 0.000 1.148 263 P CA 1.529 64.124 63.100 -0.842 0.000 0.822 263 P CB 0.052 31.259 31.700 -0.821 0.000 0.784 264 H N -3.364 115.426 119.070 -0.467 0.000 3.012 264 H HA 0.234 4.180 4.556 -1.016 0.000 0.367 264 H C -2.692 172.360 175.328 -0.460 0.000 1.211 264 H CA -2.282 53.471 56.048 -0.492 0.000 1.139 264 H CB 1.353 30.890 29.762 -0.376 0.000 1.838 264 H HN -0.174 nan 8.280 nan 0.000 0.550 265 P HA 0.037 nan 4.420 nan 0.000 0.262 265 P C -0.419 176.655 177.300 -0.377 0.000 1.199 265 P CA 0.236 62.891 63.100 -0.741 0.000 0.763 265 P CB 0.386 31.108 31.700 -1.631 0.000 0.790 266 T N 4.454 119.036 114.554 0.048 0.000 2.916 266 T HA 0.635 4.375 4.350 -1.017 0.000 0.298 266 T C -0.071 174.815 174.700 0.310 0.000 1.031 266 T CA -0.530 61.694 62.100 0.206 0.000 0.993 266 T CB 0.994 70.049 68.868 0.311 0.000 1.045 266 T HN 0.333 nan 8.240 nan 0.000 0.454 267 L N 1.426 122.788 121.223 0.231 0.000 2.350 267 L HA 0.948 4.678 4.340 -1.017 0.000 0.260 267 L C -1.054 175.842 176.870 0.043 0.000 1.015 267 L CA -1.479 53.452 54.840 0.152 0.000 0.821 267 L CB 1.861 44.064 42.059 0.241 0.000 1.370 267 L HN 0.779 nan 8.230 nan 0.000 0.416 268 I N -1.234 119.308 120.570 -0.048 0.000 2.828 268 I HA 0.910 4.470 4.170 -1.017 0.000 0.302 268 I C -0.667 175.400 176.117 -0.085 0.000 1.101 268 I CA -0.323 60.919 61.300 -0.097 0.000 1.031 268 I CB 2.437 40.293 38.000 -0.239 0.000 1.231 268 I HN 0.790 nan 8.210 nan 0.000 0.427 269 T N 1.270 115.795 114.554 -0.049 0.000 2.821 269 T HA 0.429 4.169 4.350 -1.017 0.000 0.306 269 T C -0.979 173.728 174.700 0.011 0.000 1.313 269 T CA -0.439 61.632 62.100 -0.048 0.000 1.012 269 T CB 0.962 69.825 68.868 -0.009 0.000 1.298 269 T HN 0.800 nan 8.240 nan 0.000 0.502 270 H N 0.995 120.126 119.070 0.102 0.000 2.871 270 H HA 0.144 4.089 4.556 -1.018 0.000 0.355 270 H C -0.085 175.347 175.328 0.173 0.000 1.092 270 H CA 0.264 56.402 56.048 0.149 0.000 1.420 270 H CB 0.519 30.356 29.762 0.125 0.000 1.400 270 H HN 0.443 nan 8.280 nan 0.000 0.604 271 W N 5.823 127.240 121.300 0.194 0.000 2.303 271 W HA 0.096 4.154 4.660 -1.002 0.000 0.318 271 W C -1.462 175.106 176.519 0.081 0.000 1.362 271 W CA -0.670 56.737 57.345 0.103 0.000 1.234 271 W CB 0.478 29.988 29.460 0.083 0.000 1.248 271 W HN 0.432 nan 8.180 nan 0.000 0.546 272 M N 10.024 129.238 119.600 -0.642 0.000 2.066 272 M HA 0.156 4.026 4.480 -1.017 0.000 0.340 272 M C -1.285 174.465 176.300 -0.917 0.000 1.053 272 M CA -2.402 52.581 55.300 -0.527 0.000 0.983 272 M CB 1.225 33.666 32.600 -0.265 0.000 1.520 272 M HN 0.280 nan 8.290 nan 0.000 0.428 273 P HA -0.138 nan 4.420 nan 0.000 0.220 273 P C 0.756 177.739 177.300 -0.528 0.000 1.148 273 P CA 1.664 64.397 63.100 -0.611 0.000 0.803 273 P CB 0.035 31.532 31.700 -0.338 0.000 0.782 274 Y N -0.532 119.647 120.300 -0.200 0.000 2.482 274 Y HA 0.298 4.239 4.550 -1.016 0.000 0.270 274 Y C 1.985 177.787 175.900 -0.163 0.000 1.152 274 Y CA 0.735 58.772 58.100 -0.104 0.000 1.292 274 Y CB -0.493 37.961 38.460 -0.010 0.000 1.070 274 Y HN 0.074 nan 8.280 nan 0.000 0.528 275 G N 0.316 109.015 108.800 -0.168 0.000 2.525 275 G HA2 -0.285 3.065 3.960 -1.017 0.000 0.248 275 G HA3 -0.285 3.065 3.960 -1.017 0.000 0.248 275 G C 0.046 174.885 174.900 -0.102 0.000 1.238 275 G CA -0.264 44.733 45.100 -0.172 0.000 0.926 275 G HN 0.596 nan 8.290 nan 0.000 0.574 276 S N -0.311 115.350 115.700 -0.064 0.000 2.603 276 S HA 0.494 4.354 4.470 -1.017 0.000 0.268 276 S C 1.561 176.118 174.600 -0.070 0.000 1.317 276 S CA 0.405 58.570 58.200 -0.057 0.000 1.012 276 S CB 1.626 64.815 63.200 -0.019 0.000 0.926 276 S HN 1.966 nan 8.310 nan 0.000 0.539 277 L N 1.703 122.843 121.223 -0.139 0.000 2.043 277 L HA -0.098 3.632 4.340 -1.017 0.000 0.212 277 L C 2.129 178.941 176.870 -0.097 0.000 1.075 277 L CA 2.103 56.808 54.840 -0.225 0.000 0.752 277 L CB -1.461 40.447 42.059 -0.251 0.000 0.891 277 L HN 0.912 nan 8.230 nan 0.000 0.432 278 Y N 0.660 120.903 120.300 -0.094 0.000 2.114 278 Y HA -0.329 3.712 4.550 -0.850 0.000 0.282 278 Y C 2.486 178.398 175.900 0.019 0.000 1.165 278 Y CA 2.232 60.355 58.100 0.038 0.000 1.148 278 Y CB -0.499 38.011 38.460 0.083 0.000 0.972 278 Y HN 0.388 nan 8.280 nan 0.000 0.504 279 N N -0.101 118.752 118.700 0.255 0.000 2.043 279 N HA -0.198 3.932 4.740 -1.017 0.000 0.193 279 N C 2.019 177.524 175.510 -0.009 0.000 1.037 279 N CA 1.930 55.069 53.050 0.148 0.000 0.851 279 N CB -0.846 37.689 38.487 0.079 0.000 1.027 279 N HN 0.323 nan 8.380 nan 0.000 0.422 280 V N 1.539 121.415 119.914 -0.064 0.000 2.343 280 V HA -0.145 3.365 4.120 -1.017 0.000 0.247 280 V C 2.336 178.322 176.094 -0.179 0.000 1.051 280 V CA 1.217 63.451 62.300 -0.110 0.000 1.036 280 V CB -0.404 31.373 31.823 -0.076 0.000 0.654 280 V HN 0.236 nan 8.190 nan 0.000 0.451 281 L N -1.091 119.956 121.223 -0.292 0.000 2.179 281 L HA -0.058 3.672 4.340 -1.017 0.000 0.208 281 L C 2.150 178.711 176.870 -0.514 0.000 1.096 281 L CA 1.552 56.114 54.840 -0.463 0.000 0.779 281 L CB -0.399 41.193 42.059 -0.779 0.000 0.922 281 L HN 0.463 nan 8.230 nan 0.000 0.443 282 H N -1.987 116.960 119.070 -0.205 0.000 3.058 282 H HA 0.166 4.647 4.556 -0.125 0.000 0.258 282 H C 0.585 175.847 175.328 -0.111 0.000 1.015 282 H CA 0.014 55.927 56.048 -0.226 0.000 1.210 282 H CB 0.886 30.341 29.762 -0.512 0.000 1.481 282 H HN 0.163 nan 8.280 nan 0.000 0.492 283 E N 0.689 120.895 120.200 0.009 0.000 2.968 283 E HA 0.177 3.917 4.350 -1.017 0.000 0.202 283 E C 0.097 176.678 176.600 -0.030 0.000 0.979 283 E CA -0.379 56.043 56.400 0.038 0.000 1.192 283 E CB 1.307 31.076 29.700 0.116 0.000 1.059 283 E HN 0.292 nan 8.360 nan 0.000 0.470 284 G N 1.524 110.265 108.800 -0.097 0.000 2.977 284 G HA2 0.030 3.380 3.960 -1.017 0.000 0.306 284 G HA3 0.030 3.380 3.960 -1.017 0.000 0.306 284 G C 1.033 175.832 174.900 -0.168 0.000 0.885 284 G CA -0.292 44.687 45.100 -0.201 0.000 1.649 284 G HN 0.164 nan 8.290 nan 0.000 0.514 285 T N -1.031 113.464 114.554 -0.099 0.000 3.098 285 T HA -0.081 3.659 4.350 -1.017 0.000 0.266 285 T C 1.570 176.247 174.700 -0.039 0.000 1.145 285 T CA 1.176 63.247 62.100 -0.048 0.000 1.092 285 T CB 0.016 68.876 68.868 -0.012 0.000 0.908 285 T HN 0.376 nan 8.240 nan 0.000 0.526 286 N N -0.037 118.609 118.700 -0.090 0.000 2.510 286 N HA 0.316 4.446 4.740 -1.017 0.000 0.186 286 N C -0.185 175.409 175.510 0.141 0.000 1.051 286 N CA -0.059 53.009 53.050 0.030 0.000 0.877 286 N CB 0.680 39.231 38.487 0.107 0.000 1.183 286 N HN 0.598 nan 8.380 nan 0.000 0.443 287 F N -2.250 117.723 119.950 0.038 0.000 2.713 287 F HA 0.640 4.572 4.527 -0.991 0.000 0.311 287 F C -1.534 174.268 175.800 0.003 0.000 1.141 287 F CA -1.335 56.676 58.000 0.018 0.000 0.939 287 F CB 0.815 39.826 39.000 0.018 0.000 1.325 287 F HN -0.415 nan 8.300 nan 0.000 0.453 288 V N 2.992 123.032 119.914 0.211 0.000 2.448 288 V HA 0.549 4.059 4.120 -1.017 0.000 0.295 288 V C -0.106 176.101 176.094 0.188 0.000 1.025 288 V CA -0.890 61.461 62.300 0.085 0.000 0.859 288 V CB 1.517 33.356 31.823 0.027 0.000 0.988 288 V HN 0.927 nan 8.190 nan 0.000 0.431 289 V N 2.027 122.033 119.914 0.153 0.000 2.740 289 V HA 0.388 3.898 4.120 -1.017 0.000 0.303 289 V C 0.223 176.304 176.094 -0.021 0.000 1.054 289 V CA -0.539 61.818 62.300 0.095 0.000 1.106 289 V CB 0.743 32.591 31.823 0.041 0.000 0.957 289 V HN 0.950 nan 8.190 nan 0.000 0.486 290 D N 2.812 123.169 120.400 -0.072 0.000 2.411 290 D HA 0.202 4.232 4.640 -1.017 0.000 0.251 290 D C 0.760 176.988 176.300 -0.120 0.000 1.201 290 D CA -0.503 53.448 54.000 -0.082 0.000 0.996 290 D CB 0.881 41.635 40.800 -0.077 0.000 1.101 290 D HN 0.491 nan 8.370 nan 0.000 0.504 291 Q N -0.330 119.412 119.800 -0.097 0.000 2.230 291 Q HA -0.074 3.656 4.340 -1.017 0.000 0.202 291 Q C 1.940 177.875 176.000 -0.108 0.000 0.963 291 Q CA 1.383 57.129 55.803 -0.096 0.000 0.866 291 Q CB -0.451 28.244 28.738 -0.072 0.000 0.931 291 Q HN 0.522 nan 8.270 nan 0.000 0.452 292 S N -0.573 115.062 115.700 -0.108 0.000 2.368 292 S HA -0.230 3.630 4.470 -1.017 0.000 0.225 292 S C 1.855 176.349 174.600 -0.177 0.000 1.030 292 S CA 1.567 59.701 58.200 -0.111 0.000 0.999 292 S CB -0.185 62.960 63.200 -0.092 0.000 0.844 292 S HN 0.446 nan 8.310 nan 0.000 0.459 293 Q N 1.020 120.664 119.800 -0.260 0.000 2.119 293 Q HA 0.149 3.879 4.340 -1.017 0.000 0.201 293 Q C 2.041 177.637 176.000 -0.674 0.000 0.972 293 Q CA 1.750 57.269 55.803 -0.473 0.000 0.847 293 Q CB -0.816 27.612 28.738 -0.516 0.000 0.903 293 Q HN 0.597 nan 8.270 nan 0.000 0.433 294 A N -0.532 122.042 122.820 -0.410 0.000 1.883 294 A HA -0.154 3.556 4.320 -1.017 0.000 0.217 294 A C 2.276 179.807 177.584 -0.088 0.000 1.186 294 A CA 1.734 53.637 52.037 -0.223 0.000 0.624 294 A CB -0.991 17.949 19.000 -0.100 0.000 0.822 294 A HN 0.274 nan 8.150 nan 0.000 0.444 295 V N 0.245 120.111 119.914 -0.080 0.000 2.332 295 V HA -0.258 3.252 4.120 -1.017 0.000 0.248 295 V C 2.613 178.725 176.094 0.029 0.000 1.055 295 V CA 2.531 64.830 62.300 -0.003 0.000 1.038 295 V CB -0.605 31.214 31.823 -0.007 0.000 0.651 295 V HN 0.660 nan 8.190 nan 0.000 0.450 296 K N 0.020 120.393 120.400 -0.045 0.000 2.057 296 K HA -0.128 3.582 4.320 -1.017 0.000 0.206 296 K C 1.824 178.507 176.600 0.139 0.000 1.050 296 K CA 1.584 57.873 56.287 0.005 0.000 0.935 296 K CB -0.525 31.931 32.500 -0.072 0.000 0.715 296 K HN 0.284 nan 8.250 nan 0.000 0.439 297 F N 0.945 120.912 119.950 0.028 0.000 2.065 297 F HA -0.170 3.722 4.527 -1.060 0.000 0.298 297 F C 2.395 178.256 175.800 0.101 0.000 1.112 297 F CA 1.109 59.132 58.000 0.040 0.000 1.212 297 F CB -1.482 37.521 39.000 0.005 0.000 0.975 297 F HN 0.166 nan 8.300 nan 0.000 0.476 298 A N -0.040 122.965 122.820 0.308 0.000 1.883 298 A HA -0.183 3.527 4.320 -1.017 0.000 0.217 298 A C 2.217 180.062 177.584 0.436 0.000 1.186 298 A CA 1.746 53.993 52.037 0.350 0.000 0.624 298 A CB -1.224 17.921 19.000 0.242 0.000 0.822 298 A HN 0.341 nan 8.150 nan 0.000 0.444 299 L N 0.217 121.607 121.223 0.279 0.000 2.017 299 L HA -0.183 3.547 4.340 -1.017 0.000 0.208 299 L C 1.738 178.718 176.870 0.184 0.000 1.073 299 L CA 2.674 57.638 54.840 0.207 0.000 0.745 299 L CB -0.885 41.258 42.059 0.140 0.000 0.894 299 L HN 0.360 nan 8.230 nan 0.000 0.432 300 D N -0.505 120.008 120.400 0.188 0.000 2.126 300 D HA -0.270 3.760 4.640 -1.017 0.000 0.190 300 D C 2.233 178.615 176.300 0.136 0.000 1.001 300 D CA 2.250 56.347 54.000 0.163 0.000 0.841 300 D CB -0.257 40.650 40.800 0.178 0.000 0.949 300 D HN 0.415 nan 8.370 nan 0.000 0.446 301 M N 0.215 119.927 119.600 0.187 0.000 2.132 301 M HA -0.091 3.779 4.480 -1.017 0.000 0.263 301 M C 2.342 178.666 176.300 0.041 0.000 1.065 301 M CA 1.294 56.688 55.300 0.156 0.000 1.122 301 M CB -0.196 32.588 32.600 0.308 0.000 1.365 301 M HN -0.021 nan 8.290 nan 0.000 0.411 302 A N 0.672 123.555 122.820 0.104 0.000 1.902 302 A HA -0.168 3.542 4.320 -1.017 0.000 0.217 302 A C 2.180 179.712 177.584 -0.087 0.000 1.181 302 A CA 1.632 53.625 52.037 -0.073 0.000 0.623 302 A CB -0.624 18.329 19.000 -0.078 0.000 0.818 302 A HN 0.415 nan 8.150 nan 0.000 0.443 303 R N -1.009 119.489 120.500 -0.002 0.000 2.073 303 R HA -0.103 3.627 4.340 -1.017 0.000 0.234 303 R C 2.432 178.615 176.300 -0.195 0.000 1.134 303 R CA 1.195 57.301 56.100 0.011 0.000 0.952 303 R CB -0.689 29.710 30.300 0.165 0.000 0.850 303 R HN 0.541 nan 8.270 nan 0.000 0.433 304 G N 0.673 109.342 108.800 -0.218 0.000 2.440 304 G HA2 -0.248 3.102 3.960 -1.017 0.000 0.218 304 G HA3 -0.248 3.102 3.960 -1.017 0.000 0.218 304 G C 1.371 176.057 174.900 -0.358 0.000 1.154 304 G CA 0.632 45.523 45.100 -0.349 0.000 0.767 304 G HN 0.080 nan 8.290 nan 0.000 0.552 305 M N 0.896 120.192 119.600 -0.507 0.000 2.236 305 M HA 0.193 4.063 4.480 -1.017 0.000 0.266 305 M C 3.031 178.864 176.300 -0.779 0.000 1.070 305 M CA 1.009 55.789 55.300 -0.868 0.000 1.137 305 M CB -1.165 30.349 32.600 -1.809 0.000 1.378 305 M HN 0.308 nan 8.290 nan 0.000 0.426 306 A N 0.018 122.561 122.820 -0.463 0.000 1.883 306 A HA -0.228 3.482 4.320 -1.017 0.000 0.217 306 A C 2.142 179.677 177.584 -0.082 0.000 1.186 306 A CA 1.597 53.564 52.037 -0.116 0.000 0.624 306 A CB -1.175 17.842 19.000 0.029 0.000 0.822 306 A HN 0.427 nan 8.150 nan 0.000 0.444 307 F N 0.585 120.377 119.950 -0.263 0.000 2.069 307 F HA -0.181 3.735 4.527 -1.018 0.000 0.298 307 F C 1.961 177.676 175.800 -0.141 0.000 1.113 307 F CA 1.994 59.862 58.000 -0.220 0.000 1.214 307 F CB -0.314 38.422 39.000 -0.440 0.000 0.978 307 F HN 0.146 nan 8.300 nan 0.000 0.474 308 L N -0.649 120.486 121.223 -0.147 0.000 2.131 308 L HA -0.264 3.467 4.340 -1.017 0.000 0.210 308 L C 2.281 179.116 176.870 -0.058 0.000 1.092 308 L CA 1.507 56.264 54.840 -0.138 0.000 0.759 308 L CB -1.006 41.013 42.059 -0.068 0.000 0.903 308 L HN 0.286 nan 8.230 nan 0.000 0.435 309 H N -1.105 117.873 119.070 -0.154 0.000 2.561 309 H HA -0.088 3.859 4.556 -1.015 0.000 0.278 309 H C 2.121 177.377 175.328 -0.120 0.000 1.014 309 H CA 1.058 57.056 56.048 -0.084 0.000 1.211 309 H CB 0.241 30.009 29.762 0.011 0.000 1.365 309 H HN 0.456 nan 8.280 nan 0.000 0.594 310 T N -1.205 113.279 114.554 -0.118 0.000 3.081 310 T HA 0.078 3.818 4.350 -1.017 0.000 0.255 310 T C 0.820 175.399 174.700 -0.201 0.000 1.113 310 T CA -0.142 61.851 62.100 -0.177 0.000 1.082 310 T CB -0.140 68.570 68.868 -0.263 0.000 0.939 310 T HN 0.068 nan 8.240 nan 0.000 0.506 311 L N 1.900 122.989 121.223 -0.222 0.000 2.426 311 L HA 0.523 4.253 4.340 -1.017 0.000 0.271 311 L C 0.168 176.985 176.870 -0.088 0.000 1.169 311 L CA -0.385 54.356 54.840 -0.165 0.000 0.836 311 L CB 0.507 42.477 42.059 -0.148 0.000 1.112 311 L HN 0.211 nan 8.230 nan 0.000 0.465 312 E N 4.830 124.991 120.200 -0.066 0.000 2.216 312 E HA 0.426 4.166 4.350 -1.017 0.000 0.260 312 E C -2.317 174.266 176.600 -0.028 0.000 0.880 312 E CA -1.662 54.713 56.400 -0.042 0.000 0.765 312 E CB 1.137 30.816 29.700 -0.036 0.000 1.174 312 E HN 0.308 nan 8.360 nan 0.000 0.417 313 P HA 0.221 nan 4.420 nan 0.000 0.275 313 P C -0.138 177.145 177.300 -0.029 0.000 1.266 313 P CA -0.566 62.519 63.100 -0.025 0.000 0.793 313 P CB 0.695 32.386 31.700 -0.016 0.000 1.074 314 L N 0.011 121.217 121.223 -0.027 0.000 2.483 314 L HA 0.057 3.787 4.340 -1.017 0.000 0.275 314 L C 0.974 177.841 176.870 -0.005 0.000 1.220 314 L CA -0.468 54.364 54.840 -0.013 0.000 0.833 314 L CB -0.139 41.915 42.059 -0.010 0.000 1.102 314 L HN 0.237 nan 8.230 nan 0.000 0.490 315 I N 3.580 124.151 120.570 0.001 0.000 2.662 315 I HA 0.042 3.602 4.170 -1.017 0.000 0.285 315 I C -1.667 174.456 176.117 0.011 0.000 1.161 315 I CA -1.289 60.002 61.300 -0.015 0.000 1.415 315 I CB -0.197 37.770 38.000 -0.054 0.000 1.385 315 I HN 0.338 nan 8.210 nan 0.000 0.552 316 P HA 0.186 nan 4.420 nan 0.000 0.274 316 P C -0.096 177.194 177.300 -0.017 0.000 1.231 316 P CA -0.358 62.737 63.100 -0.007 0.000 0.790 316 P CB 0.459 32.151 31.700 -0.013 0.000 0.951 317 R N -1.715 118.783 120.500 -0.003 0.000 3.758 317 R HA -0.211 3.519 4.340 -1.017 0.000 0.299 317 R C 0.607 176.922 176.300 0.024 0.000 1.182 317 R CA 0.660 56.754 56.100 -0.011 0.000 0.809 317 R CB -2.771 27.498 30.300 -0.051 0.000 1.249 317 R HN 0.708 nan 8.270 nan 0.000 0.497 318 H N 0.128 119.168 119.070 -0.051 0.000 2.652 318 H HA 0.546 4.491 4.556 -1.019 0.000 0.298 318 H C -0.567 174.763 175.328 0.003 0.000 1.076 318 H CA 0.120 56.142 56.048 -0.043 0.000 1.360 318 H CB 0.788 30.524 29.762 -0.044 0.000 1.421 318 H HN 0.326 nan 8.280 nan 0.000 0.464 319 A N 6.281 128.950 122.820 -0.251 0.000 2.303 319 A HA 0.319 4.029 4.320 -1.017 0.000 0.320 319 A C -1.045 176.366 177.584 -0.288 0.000 1.192 319 A CA -0.819 51.086 52.037 -0.220 0.000 0.821 319 A CB 1.094 20.066 19.000 -0.046 0.000 1.188 319 A HN 0.654 nan 8.150 nan 0.000 0.492 320 L N 3.674 124.747 121.223 -0.249 0.000 2.290 320 L HA 0.653 4.383 4.340 -1.017 0.000 0.284 320 L C -0.270 176.551 176.870 -0.083 0.000 1.078 320 L CA 0.296 55.061 54.840 -0.125 0.000 0.815 320 L CB 0.360 42.415 42.059 -0.007 0.000 1.162 320 L HN 0.943 nan 8.230 nan 0.000 0.435 321 N N 0.338 118.896 118.700 -0.237 0.000 3.179 321 N HA 0.255 4.385 4.740 -1.017 0.000 0.250 321 N C -0.046 175.140 175.510 -0.541 0.000 1.507 321 N CA -0.241 52.388 53.050 -0.701 0.000 0.883 321 N CB 0.432 38.282 38.487 -1.061 0.000 1.435 321 N HN 0.268 nan 8.380 nan 0.000 0.532 322 S N -0.901 114.401 115.700 -0.663 0.000 2.453 322 S HA -0.008 3.852 4.470 -1.017 0.000 0.231 322 S C 1.250 175.794 174.600 -0.094 0.000 1.005 322 S CA 0.250 58.355 58.200 -0.159 0.000 0.949 322 S CB -0.374 62.917 63.200 0.152 0.000 0.774 322 S HN 0.541 nan 8.310 nan 0.000 0.510 323 R N 1.703 122.068 120.500 -0.224 0.000 2.189 323 R HA 0.044 3.774 4.340 -1.017 0.000 0.218 323 R C 1.378 177.592 176.300 -0.143 0.000 1.074 323 R CA 1.277 57.268 56.100 -0.182 0.000 0.991 323 R CB -0.293 29.839 30.300 -0.281 0.000 0.883 323 R HN 0.660 nan 8.270 nan 0.000 0.457 324 S N -0.651 114.959 115.700 -0.151 0.000 2.561 324 S HA 0.265 4.125 4.470 -1.017 0.000 0.245 324 S C -0.026 174.541 174.600 -0.055 0.000 1.001 324 S CA -0.661 57.490 58.200 -0.081 0.000 1.002 324 S CB 0.574 63.745 63.200 -0.048 0.000 0.805 324 S HN -0.146 nan 8.310 nan 0.000 0.458 325 V N 2.673 122.539 119.914 -0.081 0.000 2.638 325 V HA 0.571 4.081 4.120 -1.017 0.000 0.306 325 V C -0.540 175.488 176.094 -0.110 0.000 1.052 325 V CA -0.652 61.598 62.300 -0.084 0.000 0.885 325 V CB 1.885 33.650 31.823 -0.096 0.000 0.999 325 V HN 0.471 nan 8.190 nan 0.000 0.424 326 M N 4.971 124.508 119.600 -0.105 0.000 2.644 326 M HA 0.617 4.487 4.480 -1.017 0.000 0.316 326 M C -0.882 175.342 176.300 -0.128 0.000 1.200 326 M CA -0.694 54.538 55.300 -0.113 0.000 0.944 326 M CB 1.973 34.517 32.600 -0.093 0.000 1.691 326 M HN 0.300 nan 8.290 nan 0.000 0.471 327 I N 1.532 122.034 120.570 -0.114 0.000 2.354 327 I HA 0.264 3.824 4.170 -1.017 0.000 0.286 327 I C 0.143 176.302 176.117 0.070 0.000 1.007 327 I CA -0.533 60.725 61.300 -0.070 0.000 1.167 327 I CB 0.742 38.662 38.000 -0.133 0.000 1.320 327 I HN 0.524 nan 8.210 nan 0.000 0.458 328 D N 4.367 124.812 120.400 0.074 0.000 2.433 328 D HA 0.069 4.099 4.640 -1.017 0.000 0.255 328 D C 1.418 177.856 176.300 0.230 0.000 1.226 328 D CA -0.170 53.884 54.000 0.090 0.000 1.015 328 D CB 1.266 42.093 40.800 0.045 0.000 1.091 328 D HN 0.641 nan 8.370 nan 0.000 0.527 329 E N -0.109 120.187 120.200 0.160 0.000 2.160 329 E HA -0.239 3.501 4.350 -1.017 0.000 0.195 329 E C 0.415 177.169 176.600 0.257 0.000 0.991 329 E CA 1.342 57.871 56.400 0.215 0.000 0.810 329 E CB -0.215 29.542 29.700 0.096 0.000 0.742 329 E HN 0.379 nan 8.360 nan 0.000 0.466 330 D N 0.121 120.610 120.400 0.149 0.000 2.358 330 D HA -0.003 4.027 4.640 -1.017 0.000 0.224 330 D C 0.491 176.834 176.300 0.073 0.000 1.123 330 D CA -0.156 53.902 54.000 0.097 0.000 0.833 330 D CB 0.321 41.153 40.800 0.054 0.000 0.946 330 D HN 0.090 nan 8.370 nan 0.000 0.505 331 M N -1.110 118.546 119.600 0.093 0.000 2.943 331 M HA -0.152 3.718 4.480 -1.017 0.000 0.198 331 M C -0.462 175.956 176.300 0.196 0.000 0.606 331 M CA 0.549 55.898 55.300 0.081 0.000 0.744 331 M CB -3.136 29.465 32.600 0.002 0.000 2.671 331 M HN 0.063 nan 8.290 nan 0.000 0.342 332 T N 1.395 116.025 114.554 0.127 0.000 2.870 332 T HA 0.545 4.285 4.350 -1.017 0.000 0.300 332 T C 0.762 175.511 174.700 0.083 0.000 0.989 332 T CA 0.393 62.563 62.100 0.117 0.000 1.139 332 T CB 1.185 70.093 68.868 0.066 0.000 0.920 332 T HN 0.443 nan 8.240 nan 0.000 0.537 333 A N 4.833 127.708 122.820 0.092 0.000 2.331 333 A HA 0.647 4.357 4.320 -1.017 0.000 0.283 333 A C 0.252 177.835 177.584 -0.002 0.000 1.142 333 A CA -0.671 51.346 52.037 -0.032 0.000 0.812 333 A CB 0.443 19.404 19.000 -0.065 0.000 1.074 333 A HN 0.852 nan 8.150 nan 0.000 0.497 334 R N 2.341 122.817 120.500 -0.039 0.000 2.574 334 R HA 0.356 4.086 4.340 -1.017 0.000 0.288 334 R C -1.178 175.094 176.300 -0.047 0.000 1.004 334 R CA -0.937 55.147 56.100 -0.027 0.000 0.895 334 R CB 1.571 31.857 30.300 -0.023 0.000 1.191 334 R HN 0.567 nan 8.270 nan 0.000 0.444 335 I N 1.999 122.539 120.570 -0.050 0.000 2.598 335 I HA -0.040 3.520 4.170 -1.017 0.000 0.284 335 I C 0.982 177.052 176.117 -0.079 0.000 1.140 335 I CA 0.323 61.590 61.300 -0.054 0.000 1.420 335 I CB 0.860 38.814 38.000 -0.077 0.000 1.387 335 I HN 0.545 nan 8.210 nan 0.000 0.553 336 S N 7.194 122.857 115.700 -0.061 0.000 2.494 336 S HA 0.133 3.993 4.470 -1.017 0.000 0.312 336 S C 1.356 175.897 174.600 -0.099 0.000 1.121 336 S CA -0.672 57.486 58.200 -0.070 0.000 1.068 336 S CB 0.102 63.271 63.200 -0.051 0.000 1.141 336 S HN 0.401 nan 8.310 nan 0.000 0.527 337 M N 3.965 123.485 119.600 -0.133 0.000 2.374 337 M HA 0.027 3.897 4.480 -1.017 0.000 0.264 337 M C 2.136 178.371 176.300 -0.108 0.000 1.067 337 M CA 0.855 56.055 55.300 -0.168 0.000 1.103 337 M CB -1.796 30.698 32.600 -0.175 0.000 1.402 337 M HN 0.770 nan 8.290 nan 0.000 0.444 338 A N -0.457 122.330 122.820 -0.054 0.000 2.239 338 A HA -0.077 3.633 4.320 -1.017 0.000 0.209 338 A C 1.447 179.038 177.584 0.012 0.000 1.171 338 A CA 0.916 52.960 52.037 0.011 0.000 0.768 338 A CB -0.528 18.492 19.000 0.033 0.000 0.790 338 A HN 0.406 nan 8.150 nan 0.000 0.478 339 D N -0.436 119.948 120.400 -0.027 0.000 2.369 339 D HA 0.151 4.181 4.640 -1.017 0.000 0.211 339 D C -0.206 176.078 176.300 -0.026 0.000 1.077 339 D CA 0.182 54.173 54.000 -0.014 0.000 0.842 339 D CB 0.637 41.430 40.800 -0.013 0.000 0.947 339 D HN 0.140 nan 8.370 nan 0.000 0.509 340 V N 2.437 122.291 119.914 -0.101 0.000 2.555 340 V HA 0.032 3.542 4.120 -1.017 0.000 0.286 340 V C 0.703 176.596 176.094 -0.334 0.000 1.044 340 V CA -0.246 61.950 62.300 -0.174 0.000 1.026 340 V CB 1.266 32.934 31.823 -0.258 0.000 0.981 340 V HN -0.126 nan 8.190 nan 0.000 0.480 341 K N 3.920 124.182 120.400 -0.231 0.000 2.218 341 K HA 0.448 4.158 4.320 -1.017 0.000 0.276 341 K C -0.524 175.836 176.600 -0.401 0.000 1.022 341 K CA -0.159 56.006 56.287 -0.203 0.000 0.946 341 K CB 0.878 33.352 32.500 -0.043 0.000 1.000 341 K HN 0.372 nan 8.250 nan 0.000 0.468 342 F N 0.133 119.973 119.950 -0.182 0.000 2.370 342 F HA -0.008 3.909 4.527 -1.016 0.000 0.324 342 F C 2.056 177.612 175.800 -0.406 0.000 1.116 342 F CA 0.031 57.816 58.000 -0.358 0.000 1.123 342 F CB 0.703 39.264 39.000 -0.731 0.000 1.238 342 F HN 0.588 nan 8.300 nan 0.000 0.536 343 S N 0.983 116.623 115.700 -0.100 0.000 2.419 343 S HA -0.252 3.608 4.470 -1.017 0.000 0.235 343 S C 1.345 175.967 174.600 0.038 0.000 1.019 343 S CA 1.333 59.532 58.200 -0.002 0.000 0.982 343 S CB -1.094 62.169 63.200 0.105 0.000 0.789 343 S HN 0.650 nan 8.310 nan 0.000 0.490 344 F N 0.585 120.691 119.950 0.260 0.000 2.727 344 F HA 0.470 4.388 4.527 -1.016 0.000 0.302 344 F C 0.807 176.738 175.800 0.219 0.000 1.097 344 F CA -0.933 57.199 58.000 0.220 0.000 1.330 344 F CB -0.214 38.937 39.000 0.252 0.000 1.084 344 F HN 0.142 nan 8.300 nan 0.000 0.578 345 Q N 2.521 122.326 119.800 0.009 0.000 2.390 345 Q HA 0.221 3.951 4.340 -1.017 0.000 0.249 345 Q C 0.463 176.562 176.000 0.165 0.000 0.996 345 Q CA -0.048 55.840 55.803 0.143 0.000 0.899 345 Q CB 0.916 29.706 28.738 0.086 0.000 1.216 345 Q HN 0.510 nan 8.270 nan 0.000 0.465 346 S N 2.754 118.583 115.700 0.216 0.000 3.410 346 S HA -0.117 3.743 4.470 -1.017 0.000 0.369 346 S C -2.156 172.527 174.600 0.138 0.000 0.961 346 S CA 0.279 58.604 58.200 0.208 0.000 1.248 346 S CB -1.629 61.759 63.200 0.313 0.000 0.914 346 S HN 0.648 nan 8.310 nan 0.000 0.497 347 P HA 0.408 nan 4.420 nan 0.000 0.269 347 P C 1.367 178.695 177.300 0.046 0.000 1.209 347 P CA 1.219 64.362 63.100 0.073 0.000 0.776 347 P CB 0.337 32.085 31.700 0.080 0.000 0.876 348 G N 1.999 110.809 108.800 0.017 0.000 2.155 348 G HA2 -0.258 3.092 3.960 -1.017 0.000 0.257 348 G HA3 -0.258 3.092 3.960 -1.017 0.000 0.257 348 G C 0.089 174.957 174.900 -0.053 0.000 0.983 348 G CA -0.106 44.987 45.100 -0.012 0.000 0.676 348 G HN 0.672 nan 8.290 nan 0.000 0.528 349 R N -0.864 119.594 120.500 -0.069 0.000 2.538 349 R HA 0.644 4.374 4.340 -1.017 0.000 0.292 349 R C -0.679 175.489 176.300 -0.220 0.000 1.008 349 R CA -0.713 55.262 56.100 -0.208 0.000 0.896 349 R CB 1.705 31.871 30.300 -0.224 0.000 1.187 349 R HN 0.236 nan 8.270 nan 0.000 0.440 350 M N 3.147 122.563 119.600 -0.307 0.000 2.134 350 M HA 0.302 4.172 4.480 -1.017 0.000 0.310 350 M C -0.929 175.220 176.300 -0.250 0.000 0.966 350 M CA -0.396 54.809 55.300 -0.158 0.000 0.922 350 M CB 1.097 33.649 32.600 -0.079 0.000 1.537 350 M HN 0.710 nan 8.290 nan 0.000 0.424 351 Y N 2.434 122.712 120.300 -0.036 0.000 2.449 351 Y HA 0.445 4.384 4.550 -1.019 0.000 0.254 351 Y C 1.007 176.949 175.900 0.069 0.000 1.140 351 Y CA 0.098 58.178 58.100 -0.033 0.000 1.272 351 Y CB 0.879 39.265 38.460 -0.123 0.000 1.114 351 Y HN 0.733 nan 8.280 nan 0.000 0.525 352 A N 0.469 123.430 122.820 0.234 0.000 3.308 352 A HA 0.346 4.056 4.320 -1.017 0.000 0.275 352 A C -1.949 175.885 177.584 0.417 0.000 0.950 352 A CA -0.843 51.410 52.037 0.360 0.000 0.987 352 A CB 0.014 19.142 19.000 0.213 0.000 1.146 352 A HN -0.015 nan 8.150 nan 0.000 0.488 353 P HA -0.091 nan 4.420 nan 0.000 0.226 353 P C 1.384 178.817 177.300 0.222 0.000 1.153 353 P CA 1.364 64.572 63.100 0.180 0.000 0.777 353 P CB 0.243 31.976 31.700 0.054 0.000 0.794 354 A N -0.718 122.255 122.820 0.254 0.000 2.070 354 A HA -0.108 3.602 4.320 -1.017 0.000 0.220 354 A C 1.907 179.487 177.584 -0.007 0.000 1.159 354 A CA 0.768 52.851 52.037 0.078 0.000 0.656 354 A CB -1.433 17.392 19.000 -0.290 0.000 0.800 354 A HN 0.280 nan 8.150 nan 0.000 0.453 355 W N -0.366 121.062 121.300 0.214 0.000 3.278 355 W HA 0.266 4.288 4.660 -1.064 0.000 0.308 355 W C -0.296 176.404 176.519 0.300 0.000 1.253 355 W CA -0.282 57.206 57.345 0.239 0.000 1.759 355 W CB 0.078 29.643 29.460 0.176 0.000 1.093 355 W HN -0.090 nan 8.180 nan 0.000 0.648 356 V N 1.679 121.828 119.914 0.393 0.000 2.498 356 V HA 0.383 3.893 4.120 -1.017 0.000 0.279 356 V C 0.812 176.864 176.094 -0.070 0.000 1.048 356 V CA -0.811 61.605 62.300 0.193 0.000 0.967 356 V CB 0.624 32.507 31.823 0.100 0.000 0.988 356 V HN -0.000 nan 8.190 nan 0.000 0.473 357 A N 6.775 129.440 122.820 -0.258 0.000 2.520 357 A HA 0.300 4.010 4.320 -1.017 0.000 0.235 357 A C -1.198 175.975 177.584 -0.686 0.000 1.065 357 A CA -0.617 50.877 52.037 -0.905 0.000 0.764 357 A CB -0.243 18.494 19.000 -0.438 0.000 1.002 357 A HN 0.743 nan 8.150 nan 0.000 0.502 358 P HA -0.224 nan 4.420 nan 0.000 0.216 358 P C 1.424 178.537 177.300 -0.312 0.000 1.153 358 P CA 1.691 64.490 63.100 -0.501 0.000 0.858 358 P CB 0.075 31.474 31.700 -0.501 0.000 0.789 359 E N 0.329 120.355 120.200 -0.290 0.000 2.153 359 E HA -0.154 3.586 4.350 -1.017 0.000 0.194 359 E C 1.692 178.211 176.600 -0.135 0.000 0.988 359 E CA 1.793 58.090 56.400 -0.171 0.000 0.811 359 E CB -1.264 28.356 29.700 -0.132 0.000 0.746 359 E HN 0.181 nan 8.360 nan 0.000 0.466 360 A N 0.910 123.641 122.820 -0.148 0.000 2.208 360 A HA 0.178 3.888 4.320 -1.017 0.000 0.209 360 A C 2.233 179.766 177.584 -0.086 0.000 1.161 360 A CA 0.122 52.103 52.037 -0.094 0.000 0.782 360 A CB -0.417 18.544 19.000 -0.066 0.000 0.816 360 A HN 0.227 nan 8.150 nan 0.000 0.477 361 L N -1.532 119.622 121.223 -0.116 0.000 2.341 361 L HA -0.059 3.671 4.340 -1.017 0.000 0.214 361 L C 2.401 179.220 176.870 -0.084 0.000 1.115 361 L CA 0.843 55.625 54.840 -0.096 0.000 0.820 361 L CB -0.075 41.912 42.059 -0.120 0.000 0.944 361 L HN 0.466 nan 8.230 nan 0.000 0.452 362 Q N -0.935 118.813 119.800 -0.087 0.000 2.422 362 Q HA 0.164 3.894 4.340 -1.017 0.000 0.255 362 Q C 0.048 176.013 176.000 -0.058 0.000 0.864 362 Q CA 0.150 55.909 55.803 -0.073 0.000 0.968 362 Q CB 0.870 29.560 28.738 -0.080 0.000 1.130 362 Q HN 0.280 nan 8.270 nan 0.000 0.556 363 K N 1.483 121.848 120.400 -0.058 0.000 2.164 363 K HA 0.336 4.046 4.320 -1.017 0.000 0.258 363 K C -0.434 176.145 176.600 -0.036 0.000 0.951 363 K CA -0.735 55.526 56.287 -0.045 0.000 0.844 363 K CB 1.496 33.969 32.500 -0.046 0.000 1.099 363 K HN -0.161 nan 8.250 nan 0.000 0.435 364 K N 2.005 122.388 120.400 -0.027 0.000 2.527 364 K HA -0.046 3.664 4.320 -1.017 0.000 0.278 364 K C -1.906 174.682 176.600 -0.020 0.000 0.981 364 K CA -0.852 55.423 56.287 -0.020 0.000 1.009 364 K CB 0.080 32.571 32.500 -0.015 0.000 0.895 364 K HN 0.303 nan 8.250 nan 0.000 0.493 365 P HA -0.204 nan 4.420 nan 0.000 0.216 365 P C 0.552 177.843 177.300 -0.015 0.000 1.154 365 P CA 1.463 64.555 63.100 -0.014 0.000 0.865 365 P CB 0.244 31.939 31.700 -0.008 0.000 0.789 366 E N -0.750 119.443 120.200 -0.012 0.000 2.209 366 E HA -0.162 3.578 4.350 -1.017 0.000 0.196 366 E C 1.040 177.631 176.600 -0.015 0.000 0.993 366 E CA 1.168 57.560 56.400 -0.012 0.000 0.819 366 E CB -0.724 28.971 29.700 -0.009 0.000 0.745 366 E HN 0.366 nan 8.360 nan 0.000 0.477 367 D N -0.354 120.035 120.400 -0.018 0.000 2.368 367 D HA 0.080 4.110 4.640 -1.017 0.000 0.218 367 D C -0.308 175.977 176.300 -0.024 0.000 1.112 367 D CA 0.291 54.279 54.000 -0.020 0.000 0.834 367 D CB 0.560 41.347 40.800 -0.021 0.000 0.953 367 D HN 0.004 nan 8.370 nan 0.000 0.505 368 T N 0.453 114.993 114.554 -0.024 0.000 2.887 368 T HA 0.170 3.910 4.350 -1.017 0.000 0.288 368 T C -0.002 174.684 174.700 -0.022 0.000 1.021 368 T CA -0.834 61.251 62.100 -0.026 0.000 1.000 368 T CB 2.143 70.995 68.868 -0.027 0.000 1.034 368 T HN -0.152 nan 8.240 nan 0.000 0.467 369 N N 1.762 120.451 118.700 -0.020 0.000 2.402 369 N HA 0.047 4.177 4.740 -1.017 0.000 0.259 369 N C 1.113 176.612 175.510 -0.018 0.000 1.167 369 N CA -0.266 52.772 53.050 -0.022 0.000 0.949 369 N CB 0.805 39.283 38.487 -0.014 0.000 1.212 369 N HN 0.415 nan 8.380 nan 0.000 0.493 370 R N 4.075 124.555 120.500 -0.033 0.000 2.105 370 R HA -0.023 3.707 4.340 -1.017 0.000 0.239 370 R C 1.603 177.888 176.300 -0.024 0.000 1.135 370 R CA 1.663 57.748 56.100 -0.024 0.000 0.967 370 R CB -0.103 30.175 30.300 -0.037 0.000 0.861 370 R HN 0.580 nan 8.270 nan 0.000 0.442 371 R N -0.683 119.740 120.500 -0.127 0.000 2.081 371 R HA -0.025 3.705 4.340 -1.017 0.000 0.235 371 R C 2.237 178.614 176.300 0.128 0.000 1.131 371 R CA 1.780 57.771 56.100 -0.182 0.000 0.960 371 R CB -0.171 29.935 30.300 -0.323 0.000 0.856 371 R HN 0.209 nan 8.270 nan 0.000 0.436 372 S N 0.755 116.497 115.700 0.071 0.000 2.387 372 S HA -0.054 3.806 4.470 -1.017 0.000 0.226 372 S C 2.095 176.793 174.600 0.163 0.000 1.026 372 S CA 0.931 59.192 58.200 0.101 0.000 0.972 372 S CB -0.066 63.172 63.200 0.062 0.000 0.814 372 S HN 0.436 nan 8.310 nan 0.000 0.477 373 A N 2.390 125.291 122.820 0.134 0.000 1.908 373 A HA -0.193 3.517 4.320 -1.017 0.000 0.218 373 A C 1.767 179.513 177.584 0.271 0.000 1.181 373 A CA 1.780 53.910 52.037 0.154 0.000 0.627 373 A CB -0.675 18.367 19.000 0.071 0.000 0.818 373 A HN 0.344 nan 8.150 nan 0.000 0.445 374 D N -1.112 119.474 120.400 0.309 0.000 2.178 374 D HA -0.123 3.907 4.640 -1.017 0.000 0.202 374 D C 1.763 178.394 176.300 0.550 0.000 0.974 374 D CA 1.549 55.810 54.000 0.435 0.000 0.841 374 D CB -0.300 40.839 40.800 0.566 0.000 0.953 374 D HN 0.438 nan 8.370 nan 0.000 0.478 375 M N -0.160 119.659 119.600 0.366 0.000 2.229 375 M HA -0.080 3.790 4.480 -1.017 0.000 0.264 375 M C 1.800 178.247 176.300 0.245 0.000 1.063 375 M CA 1.075 56.422 55.300 0.078 0.000 1.114 375 M CB -0.488 32.014 32.600 -0.164 0.000 1.387 375 M HN 0.187 nan 8.290 nan 0.000 0.420 376 W N 0.517 121.897 121.300 0.132 0.000 2.335 376 W HA -0.211 3.839 4.660 -1.016 0.000 0.311 376 W C 1.890 178.523 176.519 0.190 0.000 1.213 376 W CA 2.114 59.535 57.345 0.127 0.000 1.274 376 W CB -0.942 28.574 29.460 0.093 0.000 1.148 376 W HN 0.282 nan 8.180 nan 0.000 0.498 377 S N 0.630 116.650 115.700 0.534 0.000 2.383 377 S HA -0.251 3.610 4.470 -1.017 0.000 0.229 377 S C 1.556 176.406 174.600 0.417 0.000 1.030 377 S CA 1.701 60.197 58.200 0.493 0.000 1.002 377 S CB -1.092 62.371 63.200 0.438 0.000 0.829 377 S HN 0.329 nan 8.310 nan 0.000 0.467 378 F N 2.467 122.586 119.950 0.281 0.000 2.186 378 F HA -0.036 3.891 4.527 -1.000 0.000 0.299 378 F C 2.323 178.191 175.800 0.113 0.000 1.090 378 F CA 0.782 58.930 58.000 0.246 0.000 1.307 378 F CB -0.632 38.564 39.000 0.327 0.000 1.019 378 F HN 0.174 nan 8.300 nan 0.000 0.489 379 A N -0.298 122.569 122.820 0.080 0.000 1.908 379 A HA -0.158 3.552 4.320 -1.017 0.000 0.218 379 A C 2.286 179.762 177.584 -0.180 0.000 1.181 379 A CA 2.063 54.021 52.037 -0.131 0.000 0.627 379 A CB -1.352 17.466 19.000 -0.303 0.000 0.818 379 A HN 0.262 nan 8.150 nan 0.000 0.445 380 V N -0.076 119.744 119.914 -0.157 0.000 2.358 380 V HA -0.217 3.293 4.120 -1.017 0.000 0.246 380 V C 2.527 178.666 176.094 0.075 0.000 1.047 380 V CA 1.752 63.978 62.300 -0.123 0.000 1.035 380 V CB -0.727 30.995 31.823 -0.168 0.000 0.658 380 V HN 0.564 nan 8.190 nan 0.000 0.452 381 L N -0.690 120.614 121.223 0.136 0.000 2.079 381 L HA -0.200 3.530 4.340 -1.017 0.000 0.210 381 L C 2.411 179.238 176.870 -0.072 0.000 1.081 381 L CA 1.483 56.386 54.840 0.105 0.000 0.752 381 L CB -0.540 41.514 42.059 -0.009 0.000 0.896 381 L HN 0.305 nan 8.230 nan 0.000 0.433 382 L N -1.632 119.445 121.223 -0.244 0.000 2.012 382 L HA -0.266 3.464 4.340 -1.017 0.000 0.210 382 L C 2.453 179.288 176.870 -0.058 0.000 1.073 382 L CA 1.727 56.447 54.840 -0.200 0.000 0.748 382 L CB -0.688 41.245 42.059 -0.211 0.000 0.891 382 L HN 0.411 nan 8.230 nan 0.000 0.431 383 W N 1.264 122.452 121.300 -0.187 0.000 2.321 383 W HA -0.269 3.773 4.660 -1.029 0.000 0.306 383 W C 2.567 179.009 176.519 -0.130 0.000 1.217 383 W CA 2.056 59.298 57.345 -0.172 0.000 1.257 383 W CB 0.029 29.349 29.460 -0.233 0.000 1.145 383 W HN 0.148 nan 8.180 nan 0.000 0.509 384 E N -0.108 120.222 120.200 0.217 0.000 2.106 384 E HA -0.221 3.519 4.350 -1.017 0.000 0.192 384 E C 2.192 178.774 176.600 -0.030 0.000 0.984 384 E CA 1.530 58.031 56.400 0.167 0.000 0.806 384 E CB -0.425 29.488 29.700 0.356 0.000 0.750 384 E HN 0.353 nan 8.360 nan 0.000 0.458 385 L N 0.054 121.254 121.223 -0.040 0.000 2.093 385 L HA -0.142 3.588 4.340 -1.017 0.000 0.208 385 L C 2.400 179.190 176.870 -0.134 0.000 1.085 385 L CA 0.470 55.271 54.840 -0.064 0.000 0.755 385 L CB -0.183 41.858 42.059 -0.030 0.000 0.904 385 L HN 0.085 nan 8.230 nan 0.000 0.435 386 V N -0.271 119.521 119.914 -0.203 0.000 2.283 386 V HA -0.239 3.271 4.120 -1.017 0.000 0.243 386 V C 2.675 178.565 176.094 -0.339 0.000 1.039 386 V CA 2.375 64.521 62.300 -0.256 0.000 1.016 386 V CB -0.754 30.905 31.823 -0.273 0.000 0.650 386 V HN 0.655 nan 8.190 nan 0.000 0.449 387 T N -3.292 110.938 114.554 -0.541 0.000 3.014 387 T HA -0.061 3.679 4.350 -1.017 0.000 0.263 387 T C 1.058 175.566 174.700 -0.321 0.000 1.078 387 T CA 0.066 61.828 62.100 -0.564 0.000 1.135 387 T CB -0.083 68.142 68.868 -1.072 0.000 0.895 387 T HN 0.314 nan 8.240 nan 0.000 0.480 388 R N 1.478 121.845 120.500 -0.221 0.000 3.416 388 R HA -0.110 3.620 4.340 -1.017 0.000 0.263 388 R C -0.796 175.512 176.300 0.013 0.000 1.053 388 R CA 0.642 56.691 56.100 -0.084 0.000 0.705 388 R CB -2.683 27.562 30.300 -0.091 0.000 1.124 388 R HN 0.736 nan 8.270 nan 0.000 0.444 389 E N -0.929 119.270 120.200 -0.002 0.000 2.343 389 E HA 0.448 4.188 4.350 -1.017 0.000 0.270 389 E C -0.396 176.259 176.600 0.091 0.000 0.895 389 E CA -1.066 55.346 56.400 0.019 0.000 0.767 389 E CB 2.481 32.157 29.700 -0.041 0.000 1.248 389 E HN -0.087 nan 8.360 nan 0.000 0.440 390 V N 3.893 123.709 119.914 -0.162 0.000 2.572 390 V HA 0.131 3.641 4.120 -1.017 0.000 0.291 390 V C -1.937 174.136 176.094 -0.034 0.000 1.039 390 V CA -1.273 60.920 62.300 -0.177 0.000 1.055 390 V CB 0.241 31.936 31.823 -0.214 0.000 0.969 390 V HN 0.568 nan 8.190 nan 0.000 0.482 391 P HA 0.115 nan 4.420 nan 0.000 0.267 391 P C -0.210 176.719 177.300 -0.618 0.000 1.209 391 P CA 0.048 62.642 63.100 -0.842 0.000 0.763 391 P CB 0.080 31.017 31.700 -1.270 0.000 0.816 392 F N 0.540 120.323 119.950 -0.278 0.000 3.067 392 F HA -0.248 3.677 4.527 -1.004 0.000 0.279 392 F C 1.669 177.423 175.800 -0.077 0.000 0.945 392 F CA 0.610 58.512 58.000 -0.163 0.000 0.948 392 F CB -2.744 36.141 39.000 -0.191 0.000 0.898 392 F HN 0.443 nan 8.300 nan 0.000 0.746 393 A N 0.278 123.137 122.820 0.065 0.000 2.076 393 A HA -0.197 3.513 4.320 -1.017 0.000 0.220 393 A C 2.069 179.701 177.584 0.079 0.000 1.160 393 A CA 1.770 53.848 52.037 0.069 0.000 0.653 393 A CB -0.407 18.615 19.000 0.036 0.000 0.801 393 A HN 0.597 nan 8.150 nan 0.000 0.455 394 D N -0.860 119.589 120.400 0.082 0.000 2.340 394 D HA 0.114 4.144 4.640 -1.017 0.000 0.220 394 D C 0.396 176.729 176.300 0.055 0.000 1.039 394 D CA 0.108 54.146 54.000 0.064 0.000 0.866 394 D CB -0.189 40.647 40.800 0.060 0.000 0.913 394 D HN 0.415 nan 8.370 nan 0.000 0.523 395 L N 1.239 122.501 121.223 0.066 0.000 2.334 395 L HA 0.295 4.025 4.340 -1.017 0.000 0.276 395 L C 0.653 177.544 176.870 0.034 0.000 1.014 395 L CA -1.040 53.818 54.840 0.031 0.000 0.815 395 L CB 1.983 44.038 42.059 -0.005 0.000 1.268 395 L HN -0.080 nan 8.230 nan 0.000 0.428 396 S N 0.642 116.349 115.700 0.013 0.000 2.589 396 S HA 0.121 3.981 4.470 -1.017 0.000 0.265 396 S C 0.847 175.451 174.600 0.007 0.000 1.342 396 S CA -0.659 57.551 58.200 0.018 0.000 1.005 396 S CB 0.766 63.967 63.200 0.002 0.000 0.909 396 S HN 0.612 nan 8.310 nan 0.000 0.555 397 N N 0.467 119.177 118.700 0.016 0.000 2.069 397 N HA -0.155 3.975 4.740 -1.017 0.000 0.191 397 N C 1.534 177.011 175.510 -0.054 0.000 1.031 397 N CA 1.670 54.717 53.050 -0.004 0.000 0.852 397 N CB -0.818 37.664 38.487 -0.008 0.000 1.018 397 N HN 0.744 nan 8.380 nan 0.000 0.423 398 M N 1.755 121.315 119.600 -0.067 0.000 2.108 398 M HA -0.122 3.748 4.480 -1.017 0.000 0.261 398 M C 1.625 177.876 176.300 -0.082 0.000 1.066 398 M CA 1.573 56.826 55.300 -0.079 0.000 1.107 398 M CB -0.321 32.237 32.600 -0.071 0.000 1.356 398 M HN 0.100 nan 8.290 nan 0.000 0.406 399 E N -0.144 120.011 120.200 -0.075 0.000 2.085 399 E HA -0.202 3.538 4.350 -1.017 0.000 0.194 399 E C 2.056 178.566 176.600 -0.150 0.000 0.994 399 E CA 1.807 58.150 56.400 -0.096 0.000 0.801 399 E CB -0.408 29.245 29.700 -0.079 0.000 0.743 399 E HN 0.590 nan 8.360 nan 0.000 0.453 400 I N 0.889 121.363 120.570 -0.160 0.000 2.099 400 I HA -0.228 3.332 4.170 -1.017 0.000 0.239 400 I C 2.627 178.600 176.117 -0.241 0.000 1.066 400 I CA 1.411 62.550 61.300 -0.269 0.000 1.324 400 I CB -0.708 37.192 38.000 -0.166 0.000 1.037 400 I HN 0.184 nan 8.210 nan 0.000 0.401 401 G N 0.685 109.397 108.800 -0.146 0.000 2.440 401 G HA2 -0.242 3.108 3.960 -1.017 0.000 0.218 401 G HA3 -0.242 3.108 3.960 -1.017 0.000 0.218 401 G C 1.645 176.464 174.900 -0.136 0.000 1.154 401 G CA 0.640 45.664 45.100 -0.126 0.000 0.767 401 G HN 0.130 nan 8.290 nan 0.000 0.552 402 M N 0.382 119.906 119.600 -0.127 0.000 2.132 402 M HA 0.028 3.898 4.480 -1.017 0.000 0.263 402 M C 2.441 178.665 176.300 -0.127 0.000 1.065 402 M CA 1.313 56.545 55.300 -0.112 0.000 1.122 402 M CB -0.833 31.711 32.600 -0.094 0.000 1.365 402 M HN 0.227 nan 8.290 nan 0.000 0.411 403 K N -0.386 119.918 120.400 -0.160 0.000 2.062 403 K HA -0.025 3.685 4.320 -1.017 0.000 0.205 403 K C 2.052 178.538 176.600 -0.190 0.000 1.051 403 K CA 0.873 57.056 56.287 -0.173 0.000 0.941 403 K CB -0.185 32.193 32.500 -0.204 0.000 0.719 403 K HN 0.083 nan 8.250 nan 0.000 0.440 404 V N 1.570 121.338 119.914 -0.243 0.000 2.295 404 V HA -0.269 3.241 4.120 -1.017 0.000 0.246 404 V C 2.347 178.345 176.094 -0.159 0.000 1.049 404 V CA 2.154 64.332 62.300 -0.204 0.000 1.024 404 V CB -0.711 30.984 31.823 -0.213 0.000 0.648 404 V HN 0.363 nan 8.190 nan 0.000 0.447 405 A N -0.540 122.189 122.820 -0.152 0.000 1.873 405 A HA -0.052 3.658 4.320 -1.017 0.000 0.215 405 A C 2.132 179.651 177.584 -0.108 0.000 1.186 405 A CA 1.775 53.732 52.037 -0.133 0.000 0.616 405 A CB -0.326 18.603 19.000 -0.118 0.000 0.823 405 A HN 0.506 nan 8.150 nan 0.000 0.442 406 L N -2.092 119.072 121.223 -0.099 0.000 2.537 406 L HA 0.179 3.909 4.340 -1.017 0.000 0.224 406 L C 1.657 178.485 176.870 -0.070 0.000 1.065 406 L CA 0.413 55.206 54.840 -0.078 0.000 0.860 406 L CB 0.068 42.084 42.059 -0.071 0.000 1.086 406 L HN 0.328 nan 8.230 nan 0.000 0.482 407 E N 0.200 120.352 120.200 -0.080 0.000 2.538 407 E HA 0.155 3.895 4.350 -1.017 0.000 0.207 407 E C 0.795 177.358 176.600 -0.062 0.000 1.002 407 E CA 0.290 56.649 56.400 -0.068 0.000 0.952 407 E CB 0.787 30.441 29.700 -0.076 0.000 1.031 407 E HN 0.372 nan 8.360 nan 0.000 0.476 408 G N 2.607 111.368 108.800 -0.065 0.000 2.305 408 G HA2 -0.290 3.060 3.960 -1.017 0.000 0.287 408 G HA3 -0.290 3.060 3.960 -1.017 0.000 0.287 408 G C 0.026 174.904 174.900 -0.036 0.000 1.036 408 G CA 0.281 45.356 45.100 -0.041 0.000 0.887 408 G HN 0.229 nan 8.290 nan 0.000 0.505 409 L N 0.503 121.671 121.223 -0.092 0.000 2.455 409 L HA 0.622 4.352 4.340 -1.017 0.000 0.272 409 L C 0.498 177.359 176.870 -0.016 0.000 1.174 409 L CA -0.003 54.764 54.840 -0.122 0.000 0.869 409 L CB 0.355 42.216 42.059 -0.330 0.000 1.130 409 L HN 0.306 nan 8.230 nan 0.000 0.474 410 R N 4.080 124.650 120.500 0.116 0.000 2.771 410 R HA 0.546 4.276 4.340 -1.017 0.000 0.274 410 R C -2.589 173.822 176.300 0.186 0.000 0.987 410 R CA -2.097 54.136 56.100 0.221 0.000 0.908 410 R CB 0.809 31.195 30.300 0.144 0.000 1.213 410 R HN 0.404 nan 8.270 nan 0.000 0.468 411 P HA 0.105 nan 4.420 nan 0.000 0.268 411 P C -0.537 176.644 177.300 -0.198 0.000 1.204 411 P CA 0.121 62.854 63.100 -0.610 0.000 0.768 411 P CB 0.395 31.262 31.700 -1.387 0.000 0.842 412 T N 4.101 118.658 114.554 0.005 0.000 2.752 412 T HA 0.174 3.914 4.350 -1.017 0.000 0.295 412 T C 0.778 175.663 174.700 0.308 0.000 0.923 412 T CA -0.181 62.010 62.100 0.152 0.000 1.112 412 T CB -0.251 68.708 68.868 0.152 0.000 0.884 412 T HN 0.257 nan 8.240 nan 0.000 0.525 413 I N 6.615 127.294 120.570 0.181 0.000 2.828 413 I HA 0.053 3.613 4.170 -1.017 0.000 0.292 413 I C -1.821 174.350 176.117 0.090 0.000 1.206 413 I CA -1.314 60.077 61.300 0.152 0.000 1.420 413 I CB 0.394 38.432 38.000 0.063 0.000 1.368 413 I HN 0.460 nan 8.210 nan 0.000 0.556 414 P HA 0.210 nan 4.420 nan 0.000 0.272 414 P C -2.574 174.696 177.300 -0.050 0.000 1.223 414 P CA -0.897 62.157 63.100 -0.078 0.000 0.784 414 P CB -0.172 31.388 31.700 -0.234 0.000 0.923 415 P HA 0.215 nan 4.420 nan 0.000 0.280 415 P C 0.173 177.450 177.300 -0.039 0.000 1.244 415 P CA 0.063 63.144 63.100 -0.032 0.000 0.784 415 P CB 0.398 32.082 31.700 -0.026 0.000 0.913 416 G N 3.271 112.055 108.800 -0.027 0.000 2.352 416 G HA2 -0.186 3.164 3.960 -1.017 0.000 0.283 416 G HA3 -0.186 3.164 3.960 -1.017 0.000 0.283 416 G C 0.060 174.939 174.900 -0.035 0.000 0.946 416 G CA 0.382 45.466 45.100 -0.026 0.000 1.317 416 G HN 0.688 nan 8.290 nan 0.000 0.478 417 I N -1.854 118.695 120.570 -0.035 0.000 3.100 417 I HA 0.842 4.402 4.170 -1.017 0.000 0.312 417 I C 0.780 176.887 176.117 -0.016 0.000 1.063 417 I CA -0.770 60.508 61.300 -0.037 0.000 1.031 417 I CB 1.889 39.855 38.000 -0.057 0.000 1.243 417 I HN 0.440 nan 8.210 nan 0.000 0.483 418 S N 2.126 117.823 115.700 -0.004 0.000 2.546 418 S HA 0.186 4.046 4.470 -1.017 0.000 0.290 418 S C -1.598 173.020 174.600 0.030 0.000 1.290 418 S CA -0.620 57.593 58.200 0.022 0.000 1.069 418 S CB 0.332 63.560 63.200 0.047 0.000 0.846 418 S HN 0.609 nan 8.310 nan 0.000 0.495 419 P HA -0.230 nan 4.420 nan 0.000 0.219 419 P C 1.163 178.498 177.300 0.058 0.000 1.153 419 P CA 1.991 65.114 63.100 0.037 0.000 0.865 419 P CB -0.169 31.556 31.700 0.041 0.000 0.788 420 H N -0.814 118.253 119.070 -0.005 0.000 2.363 420 H HA -0.046 3.900 4.556 -1.017 0.000 0.301 420 H C 1.702 177.031 175.328 0.001 0.000 1.074 420 H CA 1.202 57.249 56.048 -0.001 0.000 1.354 420 H CB -0.656 29.106 29.762 0.000 0.000 1.397 420 H HN -0.189 nan 8.280 nan 0.000 0.516 421 V N -0.314 119.579 119.914 -0.035 0.000 2.295 421 V HA -0.264 3.246 4.120 -1.017 0.000 0.246 421 V C 2.671 178.709 176.094 -0.092 0.000 1.049 421 V CA 1.948 64.200 62.300 -0.081 0.000 1.024 421 V CB -0.903 30.905 31.823 -0.025 0.000 0.648 421 V HN 0.572 nan 8.190 nan 0.000 0.447 422 S N -0.248 115.418 115.700 -0.056 0.000 2.359 422 S HA -0.320 3.540 4.470 -1.017 0.000 0.224 422 S C 2.171 176.737 174.600 -0.056 0.000 1.035 422 S CA 2.386 60.559 58.200 -0.044 0.000 1.018 422 S CB -0.341 62.847 63.200 -0.021 0.000 0.876 422 S HN 0.627 nan 8.310 nan 0.000 0.448 423 K N -0.033 120.325 120.400 -0.069 0.000 2.057 423 K HA -0.114 3.596 4.320 -1.017 0.000 0.207 423 K C 2.227 178.768 176.600 -0.100 0.000 1.049 423 K CA 1.557 57.802 56.287 -0.070 0.000 0.931 423 K CB -0.403 32.064 32.500 -0.056 0.000 0.714 423 K HN 0.403 nan 8.250 nan 0.000 0.440 424 L N 1.466 122.589 121.223 -0.166 0.000 2.017 424 L HA -0.137 3.593 4.340 -1.017 0.000 0.208 424 L C 2.439 179.266 176.870 -0.072 0.000 1.073 424 L CA 1.874 56.633 54.840 -0.135 0.000 0.745 424 L CB -0.491 41.459 42.059 -0.181 0.000 0.894 424 L HN 0.358 nan 8.230 nan 0.000 0.432 425 M N -0.960 118.596 119.600 -0.073 0.000 2.108 425 M HA -0.286 3.584 4.480 -1.017 0.000 0.261 425 M C 2.230 178.478 176.300 -0.086 0.000 1.066 425 M CA 1.920 57.180 55.300 -0.066 0.000 1.107 425 M CB -0.161 32.409 32.600 -0.050 0.000 1.356 425 M HN 0.214 nan 8.290 nan 0.000 0.406 426 K N 0.081 120.439 120.400 -0.069 0.000 2.057 426 K HA -0.133 3.577 4.320 -1.017 0.000 0.206 426 K C 1.963 178.529 176.600 -0.056 0.000 1.050 426 K CA 1.651 57.901 56.287 -0.062 0.000 0.935 426 K CB -0.297 32.181 32.500 -0.036 0.000 0.715 426 K HN 0.454 nan 8.250 nan 0.000 0.439 427 I N 0.642 121.184 120.570 -0.046 0.000 2.315 427 I HA -0.316 3.244 4.170 -1.017 0.000 0.248 427 I C 1.907 178.004 176.117 -0.034 0.000 1.117 427 I CA 1.100 62.382 61.300 -0.031 0.000 1.404 427 I CB 0.035 38.017 38.000 -0.030 0.000 1.071 427 I HN 0.233 nan 8.210 nan 0.000 0.419 428 C N 0.221 119.492 119.300 -0.049 0.000 2.435 428 C HA -0.078 3.772 4.460 -1.017 0.000 0.279 428 C C 2.088 177.029 174.990 -0.082 0.000 1.321 428 C CA 0.599 59.591 59.018 -0.043 0.000 1.752 428 C CB -0.856 26.895 27.740 0.018 0.000 1.959 428 C HN 0.459 nan 8.230 nan 0.000 0.500 429 M N 1.237 120.724 119.600 -0.189 0.000 2.866 429 M HA 0.139 4.009 4.480 -1.017 0.000 0.319 429 M C 0.108 176.356 176.300 -0.086 0.000 1.244 429 M CA -0.103 54.942 55.300 -0.425 0.000 0.974 429 M CB -0.539 31.571 32.600 -0.816 0.000 1.291 429 M HN 0.347 nan 8.290 nan 0.000 0.513 430 N N 1.650 120.393 118.700 0.071 0.000 2.412 430 N HA -0.075 4.055 4.740 -1.017 0.000 0.258 430 N C 0.768 176.446 175.510 0.279 0.000 1.236 430 N CA 0.709 53.838 53.050 0.132 0.000 0.882 430 N CB 0.868 39.408 38.487 0.087 0.000 1.066 430 N HN 0.297 nan 8.380 nan 0.000 0.465 431 E N 1.041 121.379 120.200 0.230 0.000 2.160 431 E HA -0.177 3.563 4.350 -1.017 0.000 0.195 431 E C -0.220 176.451 176.600 0.118 0.000 0.991 431 E CA 1.058 57.583 56.400 0.208 0.000 0.810 431 E CB -0.089 29.684 29.700 0.122 0.000 0.742 431 E HN 0.583 nan 8.360 nan 0.000 0.466 432 D N 0.291 120.749 120.400 0.096 0.000 2.339 432 D HA 0.061 4.091 4.640 -1.017 0.000 0.241 432 D C -1.852 174.491 176.300 0.073 0.000 1.183 432 D CA -2.369 51.667 54.000 0.061 0.000 0.859 432 D CB 1.420 42.245 40.800 0.043 0.000 1.067 432 D HN -0.218 nan 8.370 nan 0.000 0.484 433 P HA -0.134 nan 4.420 nan 0.000 0.215 433 P C 0.908 178.235 177.300 0.045 0.000 1.153 433 P CA 1.329 64.466 63.100 0.061 0.000 0.853 433 P CB 0.172 31.887 31.700 0.026 0.000 0.788 434 A N -0.806 122.031 122.820 0.028 0.000 2.121 434 A HA -0.143 3.567 4.320 -1.017 0.000 0.218 434 A C 1.864 179.460 177.584 0.020 0.000 1.154 434 A CA 1.457 53.506 52.037 0.019 0.000 0.679 434 A CB -0.693 18.314 19.000 0.012 0.000 0.795 434 A HN 0.037 nan 8.150 nan 0.000 0.458 435 K N -0.110 120.307 120.400 0.028 0.000 2.367 435 K HA 0.149 3.859 4.320 -1.017 0.000 0.194 435 K C 0.266 176.878 176.600 0.020 0.000 1.027 435 K CA 0.032 56.332 56.287 0.023 0.000 1.075 435 K CB 0.162 32.678 32.500 0.026 0.000 0.845 435 K HN 0.478 nan 8.250 nan 0.000 0.529 436 R N 2.354 122.871 120.500 0.029 0.000 2.543 436 R HA 0.106 3.836 4.340 -1.017 0.000 0.277 436 R C -2.066 174.218 176.300 -0.026 0.000 1.074 436 R CA -1.311 54.797 56.100 0.013 0.000 1.076 436 R CB -0.090 30.238 30.300 0.047 0.000 0.993 436 R HN 0.007 nan 8.270 nan 0.000 0.459 437 P HA 0.031 nan 4.420 nan 0.000 0.272 437 P C -0.861 176.360 177.300 -0.132 0.000 1.240 437 P CA -0.147 62.903 63.100 -0.083 0.000 0.791 437 P CB 0.691 32.333 31.700 -0.097 0.000 0.978 438 K N 0.306 120.653 120.400 -0.087 0.000 2.202 438 K HA 0.168 3.878 4.320 -1.017 0.000 0.264 438 K C 1.290 177.798 176.600 -0.154 0.000 1.010 438 K CA -0.251 55.999 56.287 -0.061 0.000 0.940 438 K CB 0.097 32.621 32.500 0.039 0.000 0.983 438 K HN 0.274 nan 8.250 nan 0.000 0.475 439 F N 1.802 121.730 119.950 -0.037 0.000 2.120 439 F HA -0.267 3.647 4.527 -1.022 0.000 0.300 439 F C 2.078 177.816 175.800 -0.104 0.000 1.095 439 F CA 1.807 59.713 58.000 -0.157 0.000 1.249 439 F CB -0.381 38.474 39.000 -0.241 0.000 0.995 439 F HN 0.685 nan 8.300 nan 0.000 0.480 440 D N -0.601 119.876 120.400 0.128 0.000 2.310 440 D HA -0.214 3.816 4.640 -1.017 0.000 0.212 440 D C 1.827 178.152 176.300 0.041 0.000 0.965 440 D CA 0.897 54.944 54.000 0.080 0.000 0.879 440 D CB -0.642 40.207 40.800 0.082 0.000 0.921 440 D HN 0.264 nan 8.370 nan 0.000 0.510 441 M N 0.553 120.160 119.600 0.012 0.000 2.334 441 M HA 0.197 4.067 4.480 -1.017 0.000 0.266 441 M C 1.819 178.114 176.300 -0.009 0.000 1.082 441 M CA 0.894 56.194 55.300 -0.000 0.000 1.141 441 M CB -0.250 32.340 32.600 -0.015 0.000 1.380 441 M HN 0.254 nan 8.290 nan 0.000 0.440 442 I N -3.421 117.121 120.570 -0.047 0.000 3.059 442 I HA 0.028 3.588 4.170 -1.017 0.000 0.270 442 I C 1.500 177.622 176.117 0.009 0.000 1.238 442 I CA 0.247 61.524 61.300 -0.039 0.000 1.478 442 I CB -0.544 37.390 38.000 -0.109 0.000 1.097 442 I HN -0.050 nan 8.210 nan 0.000 0.455 443 V N 3.015 122.941 119.914 0.020 0.000 2.255 443 V HA -0.144 3.366 4.120 -1.017 0.000 0.247 443 V C 0.120 176.251 176.094 0.062 0.000 1.051 443 V CA 2.622 64.954 62.300 0.052 0.000 1.018 443 V CB -2.093 29.768 31.823 0.063 0.000 0.641 443 V HN 0.408 nan 8.190 nan 0.000 0.445 444 P HA -0.133 nan 4.420 nan 0.000 0.218 444 P C 1.778 179.117 177.300 0.065 0.000 1.148 444 P CA 1.562 64.694 63.100 0.054 0.000 0.822 444 P CB -0.063 31.664 31.700 0.045 0.000 0.784 445 I N -0.935 119.680 120.570 0.075 0.000 2.226 445 I HA -0.216 3.344 4.170 -1.017 0.000 0.245 445 I C 2.555 178.753 176.117 0.135 0.000 1.100 445 I CA 1.266 62.635 61.300 0.115 0.000 1.374 445 I CB -0.643 37.423 38.000 0.109 0.000 1.057 445 I HN -0.152 nan 8.210 nan 0.000 0.413 446 L N 0.150 121.444 121.223 0.117 0.000 2.056 446 L HA -0.189 3.541 4.340 -1.017 0.000 0.207 446 L C 2.486 179.415 176.870 0.098 0.000 1.078 446 L CA 1.333 56.249 54.840 0.127 0.000 0.749 446 L CB -0.595 41.553 42.059 0.149 0.000 0.901 446 L HN 0.233 nan 8.230 nan 0.000 0.433 447 E N 0.422 120.670 120.200 0.080 0.000 2.070 447 E HA -0.276 3.464 4.350 -1.017 0.000 0.197 447 E C 2.108 178.735 176.600 0.045 0.000 1.004 447 E CA 1.473 57.907 56.400 0.058 0.000 0.805 447 E CB -0.059 29.671 29.700 0.050 0.000 0.744 447 E HN 0.425 nan 8.360 nan 0.000 0.451 448 K N -0.079 120.350 120.400 0.048 0.000 2.283 448 K HA -0.048 3.662 4.320 -1.017 0.000 0.202 448 K C 1.910 178.522 176.600 0.021 0.000 1.048 448 K CA 0.856 57.158 56.287 0.025 0.000 0.948 448 K CB -0.004 32.505 32.500 0.016 0.000 0.742 448 K HN 0.140 nan 8.250 nan 0.000 0.458 449 M N 0.621 120.255 119.600 0.056 0.000 2.492 449 M HA -0.091 3.779 4.480 -1.017 0.000 0.262 449 M C 1.671 177.988 176.300 0.028 0.000 1.090 449 M CA 0.958 56.291 55.300 0.056 0.000 1.110 449 M CB 0.269 32.935 32.600 0.110 0.000 1.407 449 M HN 0.027 nan 8.290 nan 0.000 0.470 450 Q N 0.021 119.835 119.800 0.024 0.000 2.167 450 Q HA -0.020 3.711 4.340 -1.017 0.000 0.202 450 Q C -0.075 175.921 176.000 -0.006 0.000 0.970 450 Q CA 1.072 56.879 55.803 0.006 0.000 0.855 450 Q CB 0.057 28.800 28.738 0.008 0.000 0.911 450 Q HN 0.315 nan 8.270 nan 0.000 0.438 451 D N -0.534 119.863 120.400 -0.004 0.000 2.211 451 D HA 0.046 4.076 4.640 -1.017 0.000 0.130 451 D C -0.998 175.296 176.300 -0.009 0.000 1.065 451 D CA -0.109 53.884 54.000 -0.011 0.000 1.156 451 D CB 0.529 41.322 40.800 -0.011 0.000 2.851 451 D HN -0.080 nan 8.370 nan 0.000 0.616 452 K N 0.000 120.390 120.400 -0.017 0.000 2.780 452 K HA 0.000 3.710 4.320 -1.017 0.000 0.191 452 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 452 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543