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 2ihw_1_D DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK 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 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.003 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N -0.093 120.305 120.400 -0.004 0.000 2.213 189 K HA 0.516 4.837 4.320 0.000 0.000 0.254 189 K C -1.639 174.958 176.600 -0.005 0.000 1.062 189 K CA -0.778 55.506 56.287 -0.004 0.000 0.884 189 K CB 1.713 34.211 32.500 -0.003 0.000 1.437 189 K HN 0.001 nan 8.250 nan 0.000 0.464 190 D N 1.930 122.327 120.400 -0.005 0.000 2.317 190 D HA 0.113 4.753 4.640 0.000 0.000 0.252 190 D C -0.545 175.751 176.300 -0.006 0.000 1.174 190 D CA 0.141 54.137 54.000 -0.006 0.000 0.866 190 D CB 0.805 41.601 40.800 -0.007 0.000 1.127 190 D HN 0.192 nan 8.370 nan 0.000 0.467 191 R N 1.816 122.312 120.500 -0.007 0.000 2.221 191 R HA 0.278 4.618 4.340 0.000 0.000 0.327 191 R C -0.604 175.691 176.300 -0.009 0.000 1.033 191 R CA -0.240 55.856 56.100 -0.007 0.000 0.887 191 R CB 0.529 30.825 30.300 -0.007 0.000 1.057 191 R HN 0.260 nan 8.270 nan 0.000 0.455 192 T N 3.926 118.476 114.554 -0.007 0.000 2.829 192 T HA 0.248 4.598 4.350 0.000 0.000 0.282 192 T C -0.851 173.845 174.700 -0.007 0.000 0.990 192 T CA -0.457 61.638 62.100 -0.008 0.000 1.028 192 T CB 1.164 70.027 68.868 -0.007 0.000 0.951 192 T HN 0.585 nan 8.240 nan 0.000 0.460 193 E N 3.303 123.498 120.200 -0.009 0.000 2.343 193 E HA 0.314 4.664 4.350 0.000 0.000 0.288 193 E C -2.678 173.918 176.600 -0.007 0.000 0.907 193 E CA -1.744 54.652 56.400 -0.007 0.000 0.792 193 E CB 1.234 30.928 29.700 -0.009 0.000 1.275 193 E HN 0.313 nan 8.360 nan 0.000 0.402 194 P HA -0.088 nan 4.420 nan 0.000 0.259 194 P C -0.631 176.670 177.300 0.002 0.000 1.155 194 P CA 0.086 63.187 63.100 0.002 0.000 0.759 194 P CB 0.313 32.017 31.700 0.008 0.000 0.753 195 V N 5.116 125.030 119.914 -0.000 0.000 2.450 195 V HA 0.009 4.129 4.120 0.000 0.000 0.281 195 V C 0.963 177.078 176.094 0.036 0.000 1.019 195 V CA 0.647 62.948 62.300 0.002 0.000 1.062 195 V CB -0.312 31.512 31.823 0.002 0.000 0.979 195 V HN 0.472 nan 8.190 nan 0.000 0.477 196 K N 3.102 123.541 120.400 0.065 0.000 2.238 196 K HA 0.714 5.034 4.320 0.000 0.000 0.239 196 K C 0.901 177.576 176.600 0.125 0.000 0.987 196 K CA 0.102 56.436 56.287 0.079 0.000 0.857 196 K CB 1.895 34.434 32.500 0.065 0.000 1.154 196 K HN 0.797 nan 8.250 nan 0.000 0.439 197 G N 1.501 110.351 108.800 0.082 0.000 2.591 197 G HA2 -0.365 3.595 3.960 0.000 0.000 0.298 197 G HA3 -0.365 3.595 3.960 0.000 0.000 0.298 197 G C 0.482 175.428 174.900 0.077 0.000 1.195 197 G CA 0.543 45.696 45.100 0.089 0.000 0.989 197 G HN 0.613 nan 8.290 nan 0.000 0.551 198 F N 1.366 121.315 119.950 -0.002 0.000 2.802 198 F HA 0.246 4.773 4.527 0.000 0.000 0.300 198 F C 2.366 178.099 175.800 -0.113 0.000 1.168 198 F CA 1.338 59.303 58.000 -0.059 0.000 1.433 198 F CB 0.074 39.019 39.000 -0.091 0.000 1.115 198 F HN 0.498 nan 8.300 nan 0.000 0.582 199 H N -0.626 118.535 119.070 0.151 0.000 2.436 199 H HA -0.049 4.507 4.556 0.000 0.000 0.294 199 H C 2.043 177.396 175.328 0.042 0.000 1.048 199 H CA 1.101 57.203 56.048 0.090 0.000 1.353 199 H CB 0.133 29.932 29.762 0.063 0.000 1.414 199 H HN 0.086 nan 8.280 nan 0.000 0.536 200 K N 0.357 120.817 120.400 0.101 0.000 2.127 200 K HA -0.220 4.100 4.320 0.000 0.000 0.208 200 K C 2.338 178.943 176.600 0.008 0.000 1.047 200 K CA 1.069 57.374 56.287 0.031 0.000 0.927 200 K CB -0.174 32.315 32.500 -0.018 0.000 0.716 200 K HN 0.284 nan 8.250 nan 0.000 0.450 201 A N 1.314 124.124 122.820 -0.016 0.000 1.940 201 A HA -0.213 4.107 4.320 0.000 0.000 0.219 201 A C 2.119 179.721 177.584 0.031 0.000 1.176 201 A CA 1.699 53.731 52.037 -0.009 0.000 0.631 201 A CB -0.417 18.579 19.000 -0.006 0.000 0.814 201 A HN 0.315 nan 8.150 nan 0.000 0.446 202 M N -0.745 118.892 119.600 0.062 0.000 2.193 202 M HA -0.076 4.404 4.480 0.000 0.000 0.265 202 M C 1.967 178.300 176.300 0.056 0.000 1.071 202 M CA 1.363 56.704 55.300 0.070 0.000 1.140 202 M CB -0.147 32.519 32.600 0.110 0.000 1.369 202 M HN 0.211 nan 8.290 nan 0.000 0.423 203 V N 1.243 121.193 119.914 0.060 0.000 2.250 203 V HA -0.384 3.736 4.120 0.000 0.000 0.250 203 V C 2.304 178.411 176.094 0.022 0.000 1.060 203 V CA 2.513 64.835 62.300 0.036 0.000 1.030 203 V CB -1.077 30.765 31.823 0.031 0.000 0.643 203 V HN 0.568 nan 8.190 nan 0.000 0.445 204 K N -0.273 120.137 120.400 0.017 0.000 1.985 204 K HA -0.209 4.111 4.320 0.000 0.000 0.210 204 K C 2.208 178.816 176.600 0.013 0.000 1.047 204 K CA 2.236 58.528 56.287 0.009 0.000 0.932 204 K CB -0.602 31.897 32.500 -0.002 0.000 0.716 204 K HN 0.458 nan 8.250 nan 0.000 0.439 205 T N 1.544 116.109 114.554 0.018 0.000 2.665 205 T HA -0.168 4.182 4.350 0.000 0.000 0.268 205 T C 1.820 176.535 174.700 0.025 0.000 1.035 205 T CA 1.845 63.958 62.100 0.022 0.000 1.151 205 T CB -0.106 68.778 68.868 0.026 0.000 0.862 205 T HN 0.235 nan 8.240 nan 0.000 0.438 206 M N 1.014 120.628 119.600 0.024 0.000 2.254 206 M HA 0.081 4.561 4.480 0.000 0.000 0.265 206 M C 2.576 178.885 176.300 0.014 0.000 1.066 206 M CA 0.953 56.265 55.300 0.019 0.000 1.123 206 M CB -1.315 31.292 32.600 0.013 0.000 1.388 206 M HN 0.119 nan 8.290 nan 0.000 0.425 207 S N 1.052 116.760 115.700 0.013 0.000 2.399 207 S HA -0.013 4.457 4.470 0.000 0.000 0.231 207 S C 2.018 176.627 174.600 0.017 0.000 1.022 207 S CA 1.188 59.394 58.200 0.010 0.000 0.983 207 S CB -0.202 63.003 63.200 0.008 0.000 0.803 207 S HN 0.568 nan 8.310 nan 0.000 0.480 208 A N 0.954 123.786 122.820 0.021 0.000 2.066 208 A HA 0.325 4.646 4.320 0.000 0.000 0.218 208 A C 2.159 179.767 177.584 0.040 0.000 1.157 208 A CA 1.216 53.267 52.037 0.024 0.000 0.670 208 A CB -0.596 18.416 19.000 0.019 0.000 0.804 208 A HN 0.479 nan 8.150 nan 0.000 0.453 209 A N -0.218 122.634 122.820 0.053 0.000 2.119 209 A HA 0.150 4.470 4.320 0.000 0.000 0.217 209 A C 1.844 179.496 177.584 0.113 0.000 1.153 209 A CA 0.744 52.845 52.037 0.106 0.000 0.692 209 A CB -0.546 18.531 19.000 0.129 0.000 0.799 209 A HN 0.466 nan 8.150 nan 0.000 0.458 210 L N -0.540 120.713 121.223 0.050 0.000 2.349 210 L HA -0.161 4.179 4.340 0.000 0.000 0.220 210 L C 1.690 178.594 176.870 0.058 0.000 1.130 210 L CA 0.874 55.737 54.840 0.038 0.000 0.791 210 L CB -0.308 41.759 42.059 0.014 0.000 0.918 210 L HN 0.244 nan 8.230 nan 0.000 0.444 211 K N 0.396 120.832 120.400 0.060 0.000 2.487 211 K HA 0.214 4.534 4.320 0.000 0.000 0.192 211 K C 0.422 177.062 176.600 0.066 0.000 1.027 211 K CA 0.416 56.733 56.287 0.049 0.000 1.054 211 K CB 0.259 32.779 32.500 0.032 0.000 0.824 211 K HN 0.329 nan 8.250 nan 0.000 0.510 212 I N 4.015 124.654 120.570 0.116 0.000 2.359 212 I HA 0.132 4.302 4.170 0.000 0.000 0.284 212 I C -2.308 173.929 176.117 0.200 0.000 1.018 212 I CA -2.416 58.951 61.300 0.111 0.000 1.173 212 I CB 1.479 39.505 38.000 0.044 0.000 1.326 212 I HN -0.266 nan 8.210 nan 0.000 0.462 213 P HA -0.001 nan 4.420 nan 0.000 0.263 213 P C -0.658 176.765 177.300 0.204 0.000 1.247 213 P CA 0.141 63.337 63.100 0.161 0.000 0.876 213 P CB -0.176 31.584 31.700 0.101 0.000 0.928 214 H N 2.962 122.094 119.070 0.104 0.000 2.878 214 H HA 0.269 4.825 4.556 0.000 0.000 0.290 214 H C -0.273 175.173 175.328 0.196 0.000 1.065 214 H CA 0.239 56.356 56.048 0.116 0.000 1.477 214 H CB -0.173 29.621 29.762 0.054 0.000 1.484 214 H HN 0.293 nan 8.280 nan 0.000 0.504 215 F N 3.034 123.071 119.950 0.146 0.000 2.436 215 F HA 0.581 5.108 4.527 0.000 0.000 0.340 215 F C 0.231 176.109 175.800 0.131 0.000 1.113 215 F CA -0.865 57.234 58.000 0.166 0.000 1.022 215 F CB 1.199 40.316 39.000 0.194 0.000 1.128 215 F HN 0.501 nan 8.300 nan 0.000 0.466 216 G N 5.085 113.477 108.800 -0.680 0.000 2.470 216 G HA2 0.468 4.428 3.960 0.000 0.000 0.320 216 G HA3 0.468 4.428 3.960 0.000 0.000 0.320 216 G C -2.529 171.982 174.900 -0.648 0.000 1.245 216 G CA -0.588 44.221 45.100 -0.484 0.000 0.935 216 G HN 0.773 nan 8.290 nan 0.000 0.476 217 Y N 1.360 121.403 120.300 -0.429 0.000 2.421 217 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 217 Y C -0.655 175.246 175.900 0.001 0.000 0.996 217 Y CA -1.146 56.815 58.100 -0.231 0.000 1.046 217 Y CB 1.464 39.859 38.460 -0.109 0.000 1.226 217 Y HN 0.664 nan 8.280 nan 0.000 0.445 218 C N 4.478 123.435 119.300 -0.572 0.000 2.889 218 C HA 0.801 5.261 4.460 0.000 0.000 0.307 218 C C -0.903 173.850 174.990 -0.394 0.000 1.251 218 C CA -0.433 58.386 59.018 -0.331 0.000 1.593 218 C CB 1.875 29.419 27.740 -0.326 0.000 2.104 218 C HN 0.950 nan 8.230 nan 0.000 0.476 219 D N -0.456 119.921 120.400 -0.037 0.000 2.713 219 D HA 0.367 5.008 4.640 0.000 0.000 0.306 219 D C -1.755 174.627 176.300 0.138 0.000 1.299 219 D CA -0.375 53.642 54.000 0.027 0.000 0.823 219 D CB 1.448 42.266 40.800 0.029 0.000 1.353 219 D HN 0.725 nan 8.370 nan 0.000 0.447 220 E N 0.618 120.878 120.200 0.100 0.000 2.222 220 E HA 0.609 4.959 4.350 0.000 0.000 0.267 220 E C -1.745 174.885 176.600 0.049 0.000 0.884 220 E CA -0.851 55.578 56.400 0.049 0.000 0.764 220 E CB 1.962 31.691 29.700 0.049 0.000 1.169 220 E HN 0.157 nan 8.360 nan 0.000 0.413 221 V N 3.876 123.797 119.914 0.012 0.000 2.638 221 V HA 0.277 4.397 4.120 0.000 0.000 0.306 221 V C -1.350 174.722 176.094 -0.037 0.000 1.052 221 V CA -0.748 61.558 62.300 0.010 0.000 0.885 221 V CB 1.908 33.753 31.823 0.037 0.000 0.999 221 V HN 0.824 nan 8.190 nan 0.000 0.424 222 D N 5.773 126.151 120.400 -0.038 0.000 2.411 222 D HA 0.250 4.890 4.640 0.000 0.000 0.225 222 D C 0.538 176.798 176.300 -0.066 0.000 1.156 222 D CA -0.005 53.965 54.000 -0.050 0.000 0.874 222 D CB 1.099 41.876 40.800 -0.038 0.000 1.034 222 D HN 0.592 nan 8.370 nan 0.000 0.502 223 L N 3.262 124.442 121.223 -0.072 0.000 2.728 223 L HA 0.039 4.379 4.340 0.000 0.000 0.235 223 L C 1.849 178.683 176.870 -0.059 0.000 1.197 223 L CA -0.063 54.734 54.840 -0.073 0.000 0.992 223 L CB -0.009 41.993 42.059 -0.095 0.000 1.263 223 L HN 0.290 nan 8.230 nan 0.000 0.484 224 T N -0.762 113.759 114.554 -0.055 0.000 2.607 224 T HA -0.212 4.139 4.350 0.000 0.000 0.267 224 T C 1.737 176.411 174.700 -0.043 0.000 1.049 224 T CA 1.305 63.380 62.100 -0.042 0.000 1.162 224 T CB 0.004 68.849 68.868 -0.038 0.000 0.863 224 T HN 0.310 nan 8.240 nan 0.000 0.424 225 E N 0.745 120.910 120.200 -0.058 0.000 2.070 225 E HA -0.098 4.252 4.350 0.000 0.000 0.197 225 E C 2.268 178.815 176.600 -0.088 0.000 1.004 225 E CA 0.806 57.165 56.400 -0.069 0.000 0.805 225 E CB -0.438 29.210 29.700 -0.086 0.000 0.744 225 E HN 0.352 nan 8.360 nan 0.000 0.451 226 L N 0.807 121.967 121.223 -0.105 0.000 2.017 226 L HA -0.164 4.176 4.340 0.000 0.000 0.208 226 L C 2.463 179.273 176.870 -0.100 0.000 1.073 226 L CA 1.129 55.865 54.840 -0.173 0.000 0.745 226 L CB -0.346 41.618 42.059 -0.158 0.000 0.894 226 L HN 0.020 nan 8.230 nan 0.000 0.432 227 V N 0.169 120.114 119.914 0.053 0.000 2.392 227 V HA -0.323 3.797 4.120 0.000 0.000 0.249 227 V C 2.552 178.655 176.094 0.016 0.000 1.059 227 V CA 2.059 64.445 62.300 0.143 0.000 1.051 227 V CB -0.656 31.242 31.823 0.126 0.000 0.658 227 V HN 0.470 nan 8.190 nan 0.000 0.455 228 K N -0.212 120.176 120.400 -0.020 0.000 2.025 228 K HA -0.194 4.126 4.320 0.000 0.000 0.207 228 K C 2.174 178.743 176.600 -0.051 0.000 1.049 228 K CA 1.544 57.813 56.287 -0.030 0.000 0.933 228 K CB -0.261 32.221 32.500 -0.029 0.000 0.714 228 K HN 0.309 nan 8.250 nan 0.000 0.438 229 L N 1.984 123.157 121.223 -0.085 0.000 1.989 229 L HA -0.194 4.146 4.340 0.000 0.000 0.211 229 L C 2.441 179.249 176.870 -0.103 0.000 1.071 229 L CA 1.861 56.642 54.840 -0.098 0.000 0.749 229 L CB -0.787 41.180 42.059 -0.154 0.000 0.890 229 L HN 0.190 nan 8.230 nan 0.000 0.431 230 R N -0.827 119.552 120.500 -0.202 0.000 2.103 230 R HA -0.200 4.140 4.340 0.000 0.000 0.242 230 R C 2.122 178.364 176.300 -0.096 0.000 1.142 230 R CA 1.579 57.568 56.100 -0.185 0.000 0.960 230 R CB -0.203 29.837 30.300 -0.434 0.000 0.858 230 R HN 0.428 nan 8.270 nan 0.000 0.439 231 E N 0.914 121.068 120.200 -0.078 0.000 2.070 231 E HA -0.237 4.113 4.350 0.000 0.000 0.197 231 E C 1.769 178.352 176.600 -0.028 0.000 1.004 231 E CA 2.018 58.392 56.400 -0.044 0.000 0.805 231 E CB -0.223 29.461 29.700 -0.027 0.000 0.744 231 E HN 0.706 nan 8.360 nan 0.000 0.451 232 E N 0.199 120.385 120.200 -0.022 0.000 2.358 232 E HA -0.066 4.284 4.350 0.000 0.000 0.195 232 E C 2.127 178.730 176.600 0.006 0.000 1.010 232 E CA 0.383 56.778 56.400 -0.009 0.000 0.856 232 E CB -0.179 29.517 29.700 -0.008 0.000 0.795 232 E HN 0.225 nan 8.360 nan 0.000 0.504 233 L N 0.606 121.840 121.223 0.018 0.000 2.249 233 L HA 0.033 4.373 4.340 0.000 0.000 0.207 233 L C 2.466 179.365 176.870 0.047 0.000 1.090 233 L CA 0.287 55.155 54.840 0.046 0.000 0.802 233 L CB -0.304 41.816 42.059 0.101 0.000 0.947 233 L HN 0.006 nan 8.230 nan 0.000 0.453 234 K N 0.528 120.946 120.400 0.030 0.000 2.066 234 K HA -0.245 4.075 4.320 0.000 0.000 0.221 234 K C -0.319 176.328 176.600 0.078 0.000 1.056 234 K CA 2.452 58.765 56.287 0.043 0.000 0.950 234 K CB -1.459 31.044 32.500 0.004 0.000 0.726 234 K HN 0.298 nan 8.250 nan 0.000 0.456 235 P HA -0.161 nan 4.420 nan 0.000 0.215 235 P C 1.463 178.818 177.300 0.092 0.000 1.157 235 P CA 1.380 64.518 63.100 0.063 0.000 0.868 235 P CB -0.277 31.433 31.700 0.017 0.000 0.788 236 I N -0.703 119.898 120.570 0.052 0.000 2.657 236 I HA -0.162 4.008 4.170 0.000 0.000 0.261 236 I C 2.234 178.373 176.117 0.037 0.000 1.212 236 I CA 1.361 62.675 61.300 0.024 0.000 1.453 236 I CB -1.569 36.427 38.000 -0.007 0.000 1.092 236 I HN -0.037 nan 8.210 nan 0.000 0.452 237 A N 0.390 123.267 122.820 0.096 0.000 1.909 237 A HA -0.055 4.265 4.320 0.000 0.000 0.210 237 A C 2.154 179.832 177.584 0.156 0.000 1.273 237 A CA 0.062 52.182 52.037 0.139 0.000 0.654 237 A CB -0.988 18.101 19.000 0.147 0.000 0.945 237 A HN 0.224 nan 8.150 nan 0.000 0.471 238 F N 1.530 121.499 119.950 0.031 0.000 2.063 238 F HA -0.326 4.201 4.527 0.000 0.000 0.298 238 F C 2.584 178.397 175.800 0.023 0.000 1.105 238 F CA 1.904 59.917 58.000 0.022 0.000 1.215 238 F CB -0.385 38.621 39.000 0.009 0.000 0.972 238 F HN 0.260 nan 8.300 nan 0.000 0.483 239 A N 0.008 122.947 122.820 0.197 0.000 1.948 239 A HA -0.247 4.073 4.320 0.000 0.000 0.220 239 A C 2.261 179.846 177.584 0.002 0.000 1.177 239 A CA 1.956 54.045 52.037 0.087 0.000 0.636 239 A CB -0.698 18.347 19.000 0.074 0.000 0.815 239 A HN 0.490 nan 8.150 nan 0.000 0.449 240 R N -1.880 118.628 120.500 0.013 0.000 2.297 240 R HA 0.155 4.495 4.340 0.000 0.000 0.197 240 R C 1.253 177.586 176.300 0.055 0.000 0.943 240 R CA 0.670 56.783 56.100 0.023 0.000 1.038 240 R CB 0.008 30.311 30.300 0.004 0.000 0.957 240 R HN 0.766 nan 8.270 nan 0.000 0.484 241 G N 0.644 109.423 108.800 -0.034 0.000 2.184 241 G HA2 -0.162 3.798 3.960 0.000 0.000 0.206 241 G HA3 -0.162 3.798 3.960 0.000 0.000 0.206 241 G C 0.009 174.856 174.900 -0.088 0.000 0.995 241 G CA -0.503 44.539 45.100 -0.096 0.000 0.651 241 G HN 0.099 nan 8.290 nan 0.000 0.511 242 I N 0.996 121.558 120.570 -0.013 0.000 2.474 242 I HA 0.407 4.577 4.170 0.000 0.000 0.294 242 I C 0.326 176.450 176.117 0.012 0.000 1.005 242 I CA -1.195 60.101 61.300 -0.007 0.000 1.113 242 I CB 1.547 39.566 38.000 0.031 0.000 1.289 242 I HN -0.011 nan 8.210 nan 0.000 0.436 243 K N 4.587 124.985 120.400 -0.004 0.000 2.322 243 K HA 0.349 4.669 4.320 0.000 0.000 0.283 243 K C -0.724 175.877 176.600 0.001 0.000 1.042 243 K CA -0.704 55.600 56.287 0.030 0.000 0.958 243 K CB 1.262 33.776 32.500 0.023 0.000 0.984 243 K HN 0.246 nan 8.250 nan 0.000 0.473 244 L N 3.106 124.335 121.223 0.009 0.000 2.280 244 L HA 0.162 4.502 4.340 0.000 0.000 0.287 244 L C 0.133 176.955 176.870 -0.081 0.000 1.023 244 L CA 0.177 54.997 54.840 -0.034 0.000 0.819 244 L CB 1.004 43.063 42.059 0.000 0.000 1.212 244 L HN 0.772 nan 8.230 nan 0.000 0.420 245 S N 3.487 119.132 115.700 -0.091 0.000 2.677 245 S HA 0.437 4.907 4.470 0.000 0.000 0.290 245 S C 0.962 175.424 174.600 -0.229 0.000 1.124 245 S CA -0.331 57.792 58.200 -0.129 0.000 1.017 245 S CB 0.224 63.435 63.200 0.017 0.000 1.215 245 S HN 0.411 nan 8.310 nan 0.000 0.524 246 F N 0.198 120.102 119.950 -0.078 0.000 2.512 246 F HA 0.182 4.709 4.527 0.000 0.000 0.296 246 F C 2.494 177.958 175.800 -0.561 0.000 1.110 246 F CA 0.264 58.058 58.000 -0.343 0.000 1.446 246 F CB -0.377 38.196 39.000 -0.712 0.000 1.092 246 F HN 0.270 nan 8.300 nan 0.000 0.554 247 M N 0.216 119.761 119.600 -0.092 0.000 2.144 247 M HA -0.144 4.336 4.480 0.000 0.000 0.260 247 M C -0.574 175.766 176.300 0.067 0.000 1.067 247 M CA 1.880 57.232 55.300 0.087 0.000 1.095 247 M CB -2.212 30.496 32.600 0.179 0.000 1.365 247 M HN -0.034 nan 8.290 nan 0.000 0.406 248 P HA -0.129 nan 4.420 nan 0.000 0.216 248 P C 1.414 178.596 177.300 -0.197 0.000 1.150 248 P CA 1.296 64.287 63.100 -0.182 0.000 0.837 248 P CB -0.247 31.214 31.700 -0.398 0.000 0.786 249 F N -2.205 117.694 119.950 -0.084 0.000 2.146 249 F HA -0.105 4.422 4.527 0.000 0.000 0.298 249 F C 2.102 177.984 175.800 0.136 0.000 1.096 249 F CA 1.117 59.088 58.000 -0.049 0.000 1.275 249 F CB -1.316 37.593 39.000 -0.153 0.000 1.008 249 F HN -0.166 nan 8.300 nan 0.000 0.480 250 F N 0.253 120.430 119.950 0.377 0.000 2.134 250 F HA -0.136 4.391 4.527 0.000 0.000 0.299 250 F C 2.209 178.316 175.800 0.512 0.000 1.097 250 F CA 0.862 59.132 58.000 0.449 0.000 1.264 250 F CB -1.528 37.779 39.000 0.511 0.000 1.001 250 F HN -0.073 nan 8.300 nan 0.000 0.479 251 L N -0.611 120.921 121.223 0.515 0.000 2.044 251 L HA -0.165 4.175 4.340 0.000 0.000 0.205 251 L C 2.488 179.552 176.870 0.324 0.000 1.075 251 L CA 1.123 56.208 54.840 0.408 0.000 0.747 251 L CB -0.668 41.552 42.059 0.269 0.000 0.903 251 L HN -0.039 nan 8.230 nan 0.000 0.435 252 K N 0.783 121.312 120.400 0.215 0.000 2.032 252 K HA -0.170 4.150 4.320 0.000 0.000 0.209 252 K C 2.083 178.791 176.600 0.181 0.000 1.048 252 K CA 1.773 58.145 56.287 0.141 0.000 0.927 252 K CB -0.605 31.919 32.500 0.039 0.000 0.712 252 K HN 0.236 nan 8.250 nan 0.000 0.441 253 A N 0.575 123.537 122.820 0.237 0.000 1.873 253 A HA -0.184 4.136 4.320 0.000 0.000 0.218 253 A C 2.393 180.314 177.584 0.563 0.000 1.193 253 A CA 2.712 54.909 52.037 0.267 0.000 0.629 253 A CB -1.393 17.575 19.000 -0.053 0.000 0.826 253 A HN 0.447 nan 8.150 nan 0.000 0.447 254 A N -0.554 122.736 122.820 0.783 0.000 1.869 254 A HA -0.250 4.070 4.320 0.000 0.000 0.218 254 A C 2.552 180.285 177.584 0.248 0.000 1.203 254 A CA 2.946 55.318 52.037 0.558 0.000 0.638 254 A CB -1.343 17.954 19.000 0.495 0.000 0.831 254 A HN 0.876 nan 8.150 nan 0.000 0.450 255 S N -0.571 115.251 115.700 0.204 0.000 2.374 255 S HA -0.154 4.316 4.470 0.000 0.000 0.227 255 S C 1.958 176.693 174.600 0.225 0.000 1.037 255 S CA 1.680 59.980 58.200 0.167 0.000 1.024 255 S CB -0.552 62.830 63.200 0.304 0.000 0.861 255 S HN 0.466 nan 8.310 nan 0.000 0.456 256 L N 0.611 121.969 121.223 0.226 0.000 2.131 256 L HA 0.014 4.354 4.340 0.000 0.000 0.210 256 L C 2.785 179.868 176.870 0.354 0.000 1.092 256 L CA 1.161 56.139 54.840 0.230 0.000 0.759 256 L CB -0.818 41.265 42.059 0.040 0.000 0.903 256 L HN 0.529 nan 8.230 nan 0.000 0.435 257 G N -0.612 108.418 108.800 0.383 0.000 2.396 257 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 257 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 257 G C 1.450 176.662 174.900 0.520 0.000 1.166 257 G CA 0.033 45.383 45.100 0.417 0.000 0.793 257 G HN 0.072 nan 8.290 nan 0.000 0.533 258 L N 0.865 122.287 121.223 0.332 0.000 2.051 258 L HA -0.065 4.275 4.340 0.000 0.000 0.214 258 L C 2.899 179.862 176.870 0.156 0.000 1.076 258 L CA 1.149 56.001 54.840 0.019 0.000 0.758 258 L CB -0.974 40.742 42.059 -0.571 0.000 0.890 258 L HN 0.195 nan 8.230 nan 0.000 0.433 259 L N -1.506 119.875 121.223 0.264 0.000 2.127 259 L HA -0.245 4.095 4.340 0.000 0.000 0.211 259 L C 2.586 179.512 176.870 0.093 0.000 1.089 259 L CA 0.989 55.960 54.840 0.219 0.000 0.757 259 L CB -0.473 41.698 42.059 0.186 0.000 0.899 259 L HN 0.379 nan 8.230 nan 0.000 0.434 260 Q N -0.667 119.173 119.800 0.068 0.000 2.204 260 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 260 Q C 0.315 176.046 176.000 -0.449 0.000 0.946 260 Q CA 1.013 56.686 55.803 -0.217 0.000 0.859 260 Q CB 0.340 28.918 28.738 -0.267 0.000 0.946 260 Q HN 0.378 nan 8.270 nan 0.000 0.474 261 F N 1.375 121.385 119.950 0.099 0.000 2.438 261 F HA 0.279 4.806 4.527 0.000 0.000 0.315 261 F C -1.529 174.272 175.800 0.003 0.000 1.258 261 F CA -1.902 56.127 58.000 0.048 0.000 1.180 261 F CB 1.192 40.222 39.000 0.049 0.000 1.412 261 F HN -0.004 nan 8.300 nan 0.000 0.544 262 P HA -0.151 nan 4.420 nan 0.000 0.226 262 P C 1.944 179.327 177.300 0.138 0.000 1.153 262 P CA 1.094 64.289 63.100 0.159 0.000 0.777 262 P CB 0.529 32.359 31.700 0.218 0.000 0.794 263 I N -0.722 119.933 120.570 0.143 0.000 2.700 263 I HA -0.161 4.009 4.170 0.000 0.000 0.261 263 I C 1.708 177.758 176.117 -0.112 0.000 1.219 263 I CA 0.893 62.186 61.300 -0.012 0.000 1.463 263 I CB -0.093 37.947 38.000 0.067 0.000 1.092 263 I HN -0.134 nan 8.210 nan 0.000 0.452 264 L N 0.224 121.378 121.223 -0.115 0.000 2.554 264 L HA -0.034 4.306 4.340 0.000 0.000 0.226 264 L C 1.044 177.875 176.870 -0.064 0.000 1.137 264 L CA 0.505 55.240 54.840 -0.175 0.000 0.863 264 L CB -0.394 41.406 42.059 -0.432 0.000 0.985 264 L HN 0.200 nan 8.230 nan 0.000 0.451 265 N N -0.024 118.628 118.700 -0.080 0.000 2.389 265 N HA 0.301 5.041 4.740 0.000 0.000 0.260 265 N C -0.153 175.346 175.510 -0.019 0.000 1.191 265 N CA -0.040 53.001 53.050 -0.015 0.000 0.885 265 N CB 0.501 38.960 38.487 -0.047 0.000 1.162 265 N HN 0.176 nan 8.380 nan 0.000 0.512 266 A N -1.030 121.727 122.820 -0.104 0.000 2.373 266 A HA 0.869 5.189 4.320 0.000 0.000 0.291 266 A C -0.304 177.206 177.584 -0.124 0.000 1.171 266 A CA -0.472 51.452 52.037 -0.188 0.000 0.922 266 A CB 1.135 19.857 19.000 -0.463 0.000 1.400 266 A HN 0.181 nan 8.150 nan 0.000 0.474 267 S N -1.888 113.736 115.700 -0.127 0.000 2.627 267 S HA 0.727 5.198 4.470 0.000 0.000 0.283 267 S C -0.717 173.831 174.600 -0.087 0.000 1.127 267 S CA -0.073 58.080 58.200 -0.079 0.000 0.863 267 S CB 1.722 64.900 63.200 -0.038 0.000 1.121 267 S HN 1.614 nan 8.310 nan 0.000 0.479 268 V N -0.640 119.238 119.914 -0.059 0.000 3.074 268 V HA 0.762 4.882 4.120 0.000 0.000 0.314 268 V C -0.772 175.308 176.094 -0.023 0.000 1.117 268 V CA -1.180 61.093 62.300 -0.045 0.000 1.014 268 V CB 1.590 33.385 31.823 -0.046 0.000 1.057 268 V HN 0.893 nan 8.190 nan 0.000 0.438 269 D N 0.427 120.820 120.400 -0.013 0.000 2.414 269 D HA 0.164 4.804 4.640 0.000 0.000 0.259 269 D C 1.004 177.302 176.300 -0.003 0.000 1.269 269 D CA 0.004 54.001 54.000 -0.005 0.000 1.028 269 D CB 0.522 41.323 40.800 0.001 0.000 1.093 269 D HN 0.716 nan 8.370 nan 0.000 0.545 270 E N 0.064 120.264 120.200 0.001 0.000 2.063 270 E HA -0.298 4.052 4.350 0.000 0.000 0.221 270 E C 0.929 177.530 176.600 0.003 0.000 1.052 270 E CA 2.157 58.558 56.400 0.003 0.000 0.891 270 E CB -0.525 29.177 29.700 0.004 0.000 0.792 270 E HN 0.585 nan 8.360 nan 0.000 0.482 271 N N -1.744 116.958 118.700 0.003 0.000 2.268 271 N HA 0.102 4.842 4.740 0.000 0.000 0.204 271 N C -0.903 174.608 175.510 0.002 0.000 1.124 271 N CA 0.517 53.569 53.050 0.003 0.000 0.838 271 N CB 0.284 38.773 38.487 0.004 0.000 0.994 271 N HN 0.293 nan 8.380 nan 0.000 0.489 272 C N 0.811 120.111 119.300 -0.000 0.000 4.520 272 C HA -0.139 4.321 4.460 0.000 0.000 0.312 272 C C 1.067 176.057 174.990 0.001 0.000 1.231 272 C CA 0.220 59.236 59.018 -0.003 0.000 2.159 272 C CB -2.090 25.648 27.740 -0.004 0.000 1.250 272 C HN 0.549 nan 8.230 nan 0.000 0.718 273 Q N -0.034 119.768 119.800 0.003 0.000 2.280 273 Q HA 0.252 4.592 4.340 0.000 0.000 0.244 273 Q C 0.340 176.348 176.000 0.013 0.000 0.847 273 Q CA 0.292 56.100 55.803 0.008 0.000 0.945 273 Q CB 0.409 29.151 28.738 0.008 0.000 1.115 273 Q HN 0.806 nan 8.270 nan 0.000 0.513 274 N N 0.858 119.565 118.700 0.011 0.000 2.371 274 N HA 0.379 5.119 4.740 0.000 0.000 0.291 274 N C -1.235 174.279 175.510 0.007 0.000 1.053 274 N CA -0.319 52.743 53.050 0.020 0.000 0.870 274 N CB 2.305 40.805 38.487 0.022 0.000 1.503 274 N HN -0.030 nan 8.380 nan 0.000 0.485 275 I N 0.959 121.539 120.570 0.017 0.000 2.385 275 I HA 0.247 4.417 4.170 0.000 0.000 0.294 275 I C 0.470 176.585 176.117 -0.004 0.000 0.988 275 I CA -0.128 61.145 61.300 -0.045 0.000 1.265 275 I CB 1.295 39.245 38.000 -0.083 0.000 1.388 275 I HN 0.232 nan 8.210 nan 0.000 0.480 276 T N 5.215 119.733 114.554 -0.060 0.000 2.772 276 T HA 0.423 4.773 4.350 0.000 0.000 0.288 276 T C -0.733 173.943 174.700 -0.041 0.000 0.994 276 T CA -0.367 61.744 62.100 0.018 0.000 0.951 276 T CB 0.151 69.035 68.868 0.027 0.000 0.933 276 T HN 0.124 nan 8.240 nan 0.000 0.447 277 Y N 2.946 123.258 120.300 0.021 0.000 2.336 277 Y HA 0.369 4.919 4.550 0.000 0.000 0.335 277 Y C 1.008 176.930 175.900 0.037 0.000 1.046 277 Y CA -0.675 57.442 58.100 0.028 0.000 1.198 277 Y CB 0.794 39.268 38.460 0.023 0.000 1.182 277 Y HN 0.209 nan 8.280 nan 0.000 0.502 278 K N 2.386 122.885 120.400 0.166 0.000 2.235 278 K HA 0.540 4.860 4.320 0.000 0.000 0.266 278 K C 0.323 177.010 176.600 0.144 0.000 0.980 278 K CA -0.392 55.971 56.287 0.127 0.000 0.849 278 K CB 2.072 34.634 32.500 0.103 0.000 1.098 278 K HN 0.774 nan 8.250 nan 0.000 0.445 279 A N 2.449 125.327 122.820 0.098 0.000 1.930 279 A HA -0.007 4.313 4.320 0.000 0.000 0.215 279 A C 0.836 178.430 177.584 0.017 0.000 1.176 279 A CA 0.872 52.942 52.037 0.055 0.000 0.632 279 A CB 0.091 19.103 19.000 0.020 0.000 0.819 279 A HN 0.581 nan 8.150 nan 0.000 0.445 280 S N 0.477 116.208 115.700 0.052 0.000 2.528 280 S HA 0.244 4.714 4.470 0.000 0.000 0.277 280 S C -0.415 174.297 174.600 0.186 0.000 1.297 280 S CA -0.283 57.945 58.200 0.048 0.000 1.052 280 S CB -0.013 63.221 63.200 0.056 0.000 0.917 280 S HN 0.563 nan 8.310 nan 0.000 0.492 281 H N 3.016 122.116 119.070 0.049 0.000 3.014 281 H HA 0.164 4.720 4.556 0.000 0.000 0.266 281 H C -0.300 175.074 175.328 0.077 0.000 1.455 281 H CA -0.394 55.688 56.048 0.058 0.000 1.402 281 H CB -0.278 29.511 29.762 0.046 0.000 1.626 281 H HN 0.574 nan 8.280 nan 0.000 0.520 282 N N 4.498 123.318 118.700 0.200 0.000 2.589 282 N HA 0.197 4.937 4.740 0.000 0.000 0.232 282 N C -0.511 175.102 175.510 0.172 0.000 1.015 282 N CA -0.337 52.805 53.050 0.153 0.000 0.931 282 N CB 1.310 39.864 38.487 0.112 0.000 1.150 282 N HN 0.409 nan 8.380 nan 0.000 0.512 283 I N 1.657 122.342 120.570 0.192 0.000 2.352 283 I HA 0.205 4.375 4.170 0.000 0.000 0.290 283 I C 1.252 177.483 176.117 0.190 0.000 1.036 283 I CA -0.535 60.913 61.300 0.246 0.000 1.336 283 I CB 0.717 38.892 38.000 0.292 0.000 1.407 283 I HN 0.449 nan 8.210 nan 0.000 0.497 284 G N 7.467 116.368 108.800 0.167 0.000 2.503 284 G HA2 0.500 4.460 3.960 0.000 0.000 0.257 284 G HA3 0.500 4.460 3.960 0.000 0.000 0.257 284 G C -0.304 174.662 174.900 0.110 0.000 1.214 284 G CA -0.417 44.748 45.100 0.109 0.000 0.839 284 G HN 0.463 nan 8.290 nan 0.000 0.559 285 I N 1.304 121.926 120.570 0.086 0.000 2.439 285 I HA 0.365 4.535 4.170 0.000 0.000 0.283 285 I C 0.522 176.672 176.117 0.055 0.000 1.023 285 I CA -1.138 60.213 61.300 0.084 0.000 1.100 285 I CB 0.820 38.872 38.000 0.086 0.000 1.238 285 I HN 0.544 nan 8.210 nan 0.000 0.445 286 A N 8.423 131.269 122.820 0.044 0.000 2.401 286 A HA 0.828 5.149 4.320 0.000 0.000 0.259 286 A C 0.011 177.612 177.584 0.029 0.000 1.103 286 A CA -0.042 52.011 52.037 0.028 0.000 0.789 286 A CB 0.585 19.594 19.000 0.014 0.000 1.035 286 A HN 0.783 nan 8.150 nan 0.000 0.491 287 M N 1.363 120.975 119.600 0.021 0.000 2.683 287 M HA 0.477 4.957 4.480 0.000 0.000 0.274 287 M C -1.751 174.554 176.300 0.008 0.000 1.272 287 M CA -0.826 54.484 55.300 0.017 0.000 0.833 287 M CB 2.260 34.868 32.600 0.014 0.000 1.708 287 M HN 0.480 nan 8.290 nan 0.000 0.463 288 D N 1.416 121.820 120.400 0.006 0.000 2.481 288 D HA 0.657 5.297 4.640 0.000 0.000 0.244 288 D C -0.763 175.530 176.300 -0.011 0.000 1.057 288 D CA -0.063 53.938 54.000 0.002 0.000 0.848 288 D CB 2.386 43.196 40.800 0.017 0.000 1.388 288 D HN 0.782 nan 8.370 nan 0.000 0.475 289 T N -2.416 112.120 114.554 -0.031 0.000 2.773 289 T HA 0.265 4.615 4.350 0.000 0.000 0.278 289 T C 1.104 175.782 174.700 -0.037 0.000 1.011 289 T CA -0.665 61.408 62.100 -0.045 0.000 1.014 289 T CB 1.668 70.485 68.868 -0.084 0.000 1.293 289 T HN 0.245 nan 8.240 nan 0.000 0.554 290 E N 0.228 120.406 120.200 -0.037 0.000 2.268 290 E HA -0.175 4.175 4.350 0.000 0.000 0.195 290 E C 1.618 178.198 176.600 -0.033 0.000 0.995 290 E CA 0.944 57.342 56.400 -0.003 0.000 0.836 290 E CB -0.479 29.227 29.700 0.010 0.000 0.763 290 E HN 0.649 nan 8.360 nan 0.000 0.491 291 Q N 0.804 120.526 119.800 -0.131 0.000 2.437 291 Q HA 0.112 4.452 4.340 0.000 0.000 0.210 291 Q C 0.795 176.589 176.000 -0.342 0.000 0.972 291 Q CA 1.082 56.737 55.803 -0.246 0.000 0.903 291 Q CB 0.147 28.664 28.738 -0.368 0.000 0.967 291 Q HN 0.513 nan 8.270 nan 0.000 0.486 292 G N -0.388 108.300 108.800 -0.187 0.000 2.451 292 G HA2 -0.246 3.714 3.960 0.000 0.000 0.208 292 G HA3 -0.246 3.714 3.960 0.000 0.000 0.208 292 G C -1.272 173.603 174.900 -0.042 0.000 1.248 292 G CA -0.516 44.518 45.100 -0.110 0.000 0.989 292 G HN 0.231 nan 8.290 nan 0.000 0.559 293 L N 0.500 121.723 121.223 -0.001 0.000 2.499 293 L HA 0.737 5.077 4.340 0.000 0.000 0.273 293 L C 0.118 176.998 176.870 0.016 0.000 1.195 293 L CA 0.354 55.204 54.840 0.017 0.000 0.882 293 L CB 0.620 42.700 42.059 0.035 0.000 1.133 293 L HN 1.046 nan 8.230 nan 0.000 0.483 294 I N 4.574 125.151 120.570 0.012 0.000 2.649 294 I HA 0.432 4.602 4.170 0.000 0.000 0.289 294 I C -1.339 174.791 176.117 0.020 0.000 1.222 294 I CA -0.210 61.099 61.300 0.016 0.000 1.046 294 I CB 2.040 40.031 38.000 -0.015 0.000 1.272 294 I HN 0.246 nan 8.210 nan 0.000 0.425 295 V N 9.187 129.119 119.914 0.030 0.000 2.383 295 V HA 0.408 4.528 4.120 0.000 0.000 0.261 295 V C -2.209 173.908 176.094 0.038 0.000 0.987 295 V CA -1.018 61.302 62.300 0.033 0.000 0.853 295 V CB 0.576 32.417 31.823 0.031 0.000 1.095 295 V HN 0.581 nan 8.190 nan 0.000 0.461 296 P HA 0.276 nan 4.420 nan 0.000 0.273 296 P C -0.879 176.452 177.300 0.052 0.000 1.250 296 P CA -0.117 63.006 63.100 0.039 0.000 0.793 296 P CB 1.101 32.818 31.700 0.029 0.000 1.011 297 N N -1.528 117.205 118.700 0.057 0.000 2.265 297 N HA 0.426 5.166 4.740 0.000 0.000 0.300 297 N C -1.244 174.306 175.510 0.067 0.000 1.148 297 N CA -1.052 52.043 53.050 0.076 0.000 0.772 297 N CB 1.157 39.695 38.487 0.086 0.000 1.434 297 N HN -0.027 nan 8.380 nan 0.000 0.481 298 V N 1.366 121.327 119.914 0.080 0.000 2.461 298 V HA 0.242 4.362 4.120 0.000 0.000 0.275 298 V C 0.189 176.326 176.094 0.072 0.000 1.047 298 V CA -0.654 61.684 62.300 0.062 0.000 0.955 298 V CB 0.659 32.520 31.823 0.063 0.000 0.988 298 V HN 0.590 nan 8.190 nan 0.000 0.471 299 K N 3.966 124.397 120.400 0.052 0.000 2.298 299 K HA 0.196 4.516 4.320 0.000 0.000 0.280 299 K C 0.583 177.216 176.600 0.054 0.000 1.032 299 K CA -0.074 56.245 56.287 0.054 0.000 0.958 299 K CB 0.115 32.636 32.500 0.035 0.000 0.978 299 K HN 0.697 nan 8.250 nan 0.000 0.472 300 N N 1.007 119.746 118.700 0.064 0.000 2.725 300 N HA -0.167 4.573 4.740 0.000 0.000 0.251 300 N C 0.729 176.265 175.510 0.043 0.000 1.031 300 N CA 0.451 53.525 53.050 0.039 0.000 0.720 300 N CB -1.346 37.149 38.487 0.013 0.000 0.930 300 N HN 0.307 nan 8.380 nan 0.000 0.543 301 V N 0.472 120.442 119.914 0.093 0.000 2.594 301 V HA -0.280 3.840 4.120 0.000 0.000 0.253 301 V C 2.538 178.683 176.094 0.084 0.000 1.069 301 V CA 2.247 64.607 62.300 0.100 0.000 1.082 301 V CB -0.151 31.768 31.823 0.161 0.000 0.680 301 V HN 0.583 nan 8.190 nan 0.000 0.469 302 Q N 1.421 121.251 119.800 0.050 0.000 2.291 302 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 302 Q C 1.703 177.692 176.000 -0.017 0.000 0.976 302 Q CA 2.175 57.973 55.803 -0.008 0.000 0.875 302 Q CB -0.633 27.958 28.738 -0.245 0.000 0.927 302 Q HN 0.822 nan 8.270 nan 0.000 0.450 303 I N -2.246 118.314 120.570 -0.016 0.000 3.914 303 I HA 0.396 4.566 4.170 0.000 0.000 0.333 303 I C -0.155 175.964 176.117 0.003 0.000 1.449 303 I CA -0.737 60.557 61.300 -0.010 0.000 1.135 303 I CB 0.364 38.355 38.000 -0.016 0.000 1.073 303 I HN -0.193 nan 8.210 nan 0.000 0.401 304 R N 1.998 122.503 120.500 0.009 0.000 2.532 304 R HA 0.475 4.815 4.340 0.000 0.000 0.295 304 R C 0.158 176.462 176.300 0.007 0.000 0.968 304 R CA -0.339 55.766 56.100 0.007 0.000 0.916 304 R CB 1.816 32.116 30.300 0.000 0.000 1.124 304 R HN 0.393 nan 8.270 nan 0.000 0.463 305 S N 0.707 116.415 115.700 0.015 0.000 2.645 305 S HA 0.187 4.657 4.470 0.000 0.000 0.266 305 S C 1.589 176.176 174.600 -0.022 0.000 1.258 305 S CA -0.614 57.596 58.200 0.015 0.000 0.990 305 S CB 0.600 63.839 63.200 0.064 0.000 0.967 305 S HN 0.563 nan 8.310 nan 0.000 0.556 306 I N 0.425 120.957 120.570 -0.063 0.000 2.248 306 I HA -0.129 4.041 4.170 0.000 0.000 0.248 306 I C 2.089 178.125 176.117 -0.135 0.000 1.107 306 I CA 1.612 62.801 61.300 -0.185 0.000 1.373 306 I CB -0.413 37.372 38.000 -0.357 0.000 1.055 306 I HN 0.789 nan 8.210 nan 0.000 0.418 307 F N 1.725 121.585 119.950 -0.149 0.000 2.146 307 F HA -0.181 4.346 4.527 0.000 0.000 0.298 307 F C 2.389 178.138 175.800 -0.085 0.000 1.096 307 F CA 1.646 59.578 58.000 -0.113 0.000 1.275 307 F CB -0.328 38.625 39.000 -0.078 0.000 1.008 307 F HN 0.077 nan 8.300 nan 0.000 0.480 308 E N 0.575 120.636 120.200 -0.232 0.000 2.106 308 E HA -0.183 4.167 4.350 0.000 0.000 0.192 308 E C 2.392 178.839 176.600 -0.254 0.000 0.984 308 E CA 1.594 57.818 56.400 -0.293 0.000 0.806 308 E CB -0.348 29.308 29.700 -0.075 0.000 0.750 308 E HN 0.493 nan 8.360 nan 0.000 0.458 309 I N 1.715 122.179 120.570 -0.176 0.000 2.142 309 I HA -0.276 3.894 4.170 0.000 0.000 0.240 309 I C 2.685 178.698 176.117 -0.173 0.000 1.078 309 I CA 1.091 62.311 61.300 -0.132 0.000 1.343 309 I CB -0.395 37.552 38.000 -0.088 0.000 1.046 309 I HN 0.071 nan 8.210 nan 0.000 0.405 310 A N 0.444 123.122 122.820 -0.237 0.000 1.908 310 A HA -0.237 4.083 4.320 0.000 0.000 0.218 310 A C 2.369 179.807 177.584 -0.245 0.000 1.181 310 A CA 2.596 54.500 52.037 -0.222 0.000 0.627 310 A CB -1.195 17.674 19.000 -0.217 0.000 0.818 310 A HN 0.436 nan 8.150 nan 0.000 0.445 311 T N -0.426 113.894 114.554 -0.389 0.000 2.652 311 T HA -0.167 4.183 4.350 0.000 0.000 0.267 311 T C 1.918 176.500 174.700 -0.196 0.000 1.039 311 T CA 1.739 63.630 62.100 -0.349 0.000 1.153 311 T CB -0.276 68.295 68.868 -0.495 0.000 0.863 311 T HN 0.583 nan 8.240 nan 0.000 0.428 312 E N 1.179 121.278 120.200 -0.168 0.000 2.077 312 E HA -0.024 4.326 4.350 0.000 0.000 0.193 312 E C 2.100 178.661 176.600 -0.064 0.000 0.989 312 E CA 0.931 57.275 56.400 -0.095 0.000 0.800 312 E CB -0.696 28.961 29.700 -0.071 0.000 0.746 312 E HN 0.448 nan 8.360 nan 0.000 0.452 313 L N 0.467 121.650 121.223 -0.066 0.000 2.043 313 L HA -0.243 4.097 4.340 0.000 0.000 0.212 313 L C 1.986 178.835 176.870 -0.035 0.000 1.075 313 L CA 1.533 56.352 54.840 -0.034 0.000 0.752 313 L CB -0.519 41.522 42.059 -0.029 0.000 0.891 313 L HN 0.197 nan 8.230 nan 0.000 0.432 314 N N -0.440 118.224 118.700 -0.060 0.000 2.216 314 N HA -0.141 4.599 4.740 0.000 0.000 0.183 314 N C 1.860 177.344 175.510 -0.045 0.000 1.017 314 N CA 0.866 53.885 53.050 -0.052 0.000 0.861 314 N CB -0.161 38.281 38.487 -0.075 0.000 0.986 314 N HN 0.192 nan 8.380 nan 0.000 0.428 315 R N 0.407 120.876 120.500 -0.052 0.000 2.073 315 R HA 0.085 4.425 4.340 0.000 0.000 0.229 315 R C 1.888 178.172 176.300 -0.028 0.000 1.120 315 R CA 0.689 56.764 56.100 -0.042 0.000 0.967 315 R CB -0.146 30.126 30.300 -0.046 0.000 0.862 315 R HN 0.184 nan 8.270 nan 0.000 0.436 316 L N 0.492 121.701 121.223 -0.023 0.000 2.056 316 L HA -0.186 4.154 4.340 0.000 0.000 0.207 316 L C 2.668 179.533 176.870 -0.009 0.000 1.078 316 L CA 1.239 56.072 54.840 -0.011 0.000 0.749 316 L CB -0.546 41.513 42.059 0.000 0.000 0.901 316 L HN 0.254 nan 8.230 nan 0.000 0.433 317 Q N 1.071 120.866 119.800 -0.009 0.000 2.030 317 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 317 Q C 2.070 178.062 176.000 -0.012 0.000 0.986 317 Q CA 2.121 57.921 55.803 -0.005 0.000 0.843 317 Q CB -0.142 28.594 28.738 -0.002 0.000 0.904 317 Q HN 0.210 nan 8.270 nan 0.000 0.420 318 K N -0.772 119.617 120.400 -0.017 0.000 2.009 318 K HA -0.149 4.171 4.320 0.000 0.000 0.210 318 K C 1.838 178.425 176.600 -0.022 0.000 1.049 318 K CA 1.473 57.748 56.287 -0.020 0.000 0.929 318 K CB -0.491 31.995 32.500 -0.023 0.000 0.714 318 K HN 0.219 nan 8.250 nan 0.000 0.440 319 L N 0.683 121.893 121.223 -0.022 0.000 1.989 319 L HA -0.099 4.241 4.340 0.000 0.000 0.211 319 L C 2.460 179.312 176.870 -0.030 0.000 1.071 319 L CA 2.378 57.204 54.840 -0.024 0.000 0.749 319 L CB -1.737 40.310 42.059 -0.019 0.000 0.890 319 L HN 0.518 nan 8.230 nan 0.000 0.431 320 G N -1.398 107.386 108.800 -0.027 0.000 2.513 320 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 320 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 320 G C 1.685 176.559 174.900 -0.045 0.000 1.160 320 G CA 1.280 46.359 45.100 -0.034 0.000 0.767 320 G HN 0.492 nan 8.290 nan 0.000 0.571 321 S N 1.438 117.118 115.700 -0.033 0.000 2.348 321 S HA -0.016 4.454 4.470 0.000 0.000 0.221 321 S C 2.714 177.288 174.600 -0.042 0.000 1.033 321 S CA 1.231 59.410 58.200 -0.034 0.000 1.010 321 S CB -0.635 62.552 63.200 -0.021 0.000 0.891 321 S HN 0.624 nan 8.310 nan 0.000 0.442 322 A N 0.716 123.513 122.820 -0.038 0.000 2.234 322 A HA 0.329 4.650 4.320 0.000 0.000 0.216 322 A C 1.732 179.282 177.584 -0.057 0.000 1.167 322 A CA 1.111 53.124 52.037 -0.040 0.000 0.698 322 A CB -1.249 17.732 19.000 -0.031 0.000 0.779 322 A HN 1.219 nan 8.150 nan 0.000 0.475 323 G N -1.510 107.246 108.800 -0.074 0.000 2.182 323 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 323 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 323 G C 0.121 174.968 174.900 -0.089 0.000 1.042 323 G CA 0.386 45.420 45.100 -0.111 0.000 0.775 323 G HN 0.630 nan 8.290 nan 0.000 0.501 324 Q N -0.617 119.148 119.800 -0.058 0.000 2.182 324 Q HA 0.375 4.715 4.340 0.000 0.000 0.305 324 Q C 0.618 176.604 176.000 -0.024 0.000 0.880 324 Q CA -0.265 55.516 55.803 -0.037 0.000 1.131 324 Q CB 0.873 29.594 28.738 -0.028 0.000 1.237 324 Q HN 0.566 nan 8.270 nan 0.000 0.447 325 L N 1.806 123.013 121.223 -0.026 0.000 2.349 325 L HA 0.192 4.533 4.340 0.000 0.000 0.275 325 L C 0.876 177.750 176.870 0.006 0.000 1.115 325 L CA -0.204 54.631 54.840 -0.009 0.000 0.820 325 L CB 1.008 43.061 42.059 -0.009 0.000 1.135 325 L HN 0.169 nan 8.230 nan 0.000 0.445 326 S N 0.734 116.440 115.700 0.010 0.000 2.632 326 S HA 0.168 4.638 4.470 0.000 0.000 0.267 326 S C 1.162 175.778 174.600 0.027 0.000 1.276 326 S CA -0.364 57.847 58.200 0.018 0.000 0.998 326 S CB 1.412 64.620 63.200 0.013 0.000 0.953 326 S HN 0.687 nan 8.310 nan 0.000 0.547 327 T N 2.302 116.876 114.554 0.032 0.000 2.594 327 T HA -0.266 4.084 4.350 0.000 0.000 0.266 327 T C 1.716 176.433 174.700 0.029 0.000 1.070 327 T CA 2.462 64.582 62.100 0.034 0.000 1.166 327 T CB -1.105 67.780 68.868 0.029 0.000 0.862 327 T HN 0.828 nan 8.240 nan 0.000 0.436 328 N N 1.113 119.828 118.700 0.024 0.000 2.149 328 N HA -0.136 4.604 4.740 0.000 0.000 0.188 328 N C 1.425 176.950 175.510 0.025 0.000 1.019 328 N CA 1.488 54.552 53.050 0.023 0.000 0.857 328 N CB -0.293 38.206 38.487 0.019 0.000 0.997 328 N HN 0.333 nan 8.380 nan 0.000 0.426 329 D N -0.433 119.981 120.400 0.023 0.000 2.178 329 D HA -0.102 4.538 4.640 0.000 0.000 0.202 329 D C 1.370 177.689 176.300 0.032 0.000 0.974 329 D CA 0.598 54.612 54.000 0.025 0.000 0.841 329 D CB -0.042 40.768 40.800 0.018 0.000 0.953 329 D HN 0.267 nan 8.370 nan 0.000 0.478 330 L N 0.311 121.555 121.223 0.035 0.000 2.446 330 L HA 0.229 4.569 4.340 0.000 0.000 0.219 330 L C 1.000 177.894 176.870 0.041 0.000 1.116 330 L CA 0.267 55.132 54.840 0.041 0.000 0.844 330 L CB -0.096 41.992 42.059 0.048 0.000 0.970 330 L HN -0.018 nan 8.230 nan 0.000 0.457 331 I N -1.538 119.055 120.570 0.038 0.000 2.924 331 I HA 0.380 4.550 4.170 0.000 0.000 0.316 331 I C 1.223 177.364 176.117 0.041 0.000 1.014 331 I CA 0.173 61.495 61.300 0.037 0.000 1.106 331 I CB 1.561 39.580 38.000 0.032 0.000 1.311 331 I HN 0.316 nan 8.210 nan 0.000 0.502 332 G N 3.373 112.197 108.800 0.040 0.000 2.179 332 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 332 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 332 G C 0.477 175.413 174.900 0.059 0.000 1.010 332 G CA 0.204 45.332 45.100 0.046 0.000 0.736 332 G HN 1.022 nan 8.290 nan 0.000 0.513 333 G N -0.934 107.902 108.800 0.060 0.000 2.491 333 G HA2 0.547 4.507 3.960 0.000 0.000 0.242 333 G HA3 0.547 4.507 3.960 0.000 0.000 0.242 333 G C 1.030 175.981 174.900 0.086 0.000 1.266 333 G CA 0.983 46.129 45.100 0.077 0.000 0.844 333 G HN 1.268 nan 8.290 nan 0.000 0.571 334 T N -1.755 112.875 114.554 0.127 0.000 2.975 334 T HA 0.398 4.748 4.350 0.000 0.000 0.261 334 T C -0.042 174.782 174.700 0.205 0.000 0.984 334 T CA -0.107 62.075 62.100 0.136 0.000 0.911 334 T CB 0.139 69.092 68.868 0.142 0.000 1.127 334 T HN 0.645 nan 8.240 nan 0.000 0.514 335 F N 1.016 120.973 119.950 0.012 0.000 2.704 335 F HA 0.503 5.030 4.527 0.000 0.000 0.312 335 F C -1.980 173.848 175.800 0.048 0.000 1.108 335 F CA -0.394 57.607 58.000 0.001 0.000 1.005 335 F CB 1.437 40.418 39.000 -0.033 0.000 1.277 335 F HN -0.034 nan 8.300 nan 0.000 0.445 336 T N 5.945 120.232 114.554 -0.446 0.000 2.876 336 T HA 0.701 5.051 4.350 0.000 0.000 0.289 336 T C -1.092 173.516 174.700 -0.154 0.000 1.014 336 T CA -0.681 61.327 62.100 -0.153 0.000 0.986 336 T CB 1.845 70.638 68.868 -0.126 0.000 1.021 336 T HN 0.512 nan 8.240 nan 0.000 0.458 337 L N 1.625 122.881 121.223 0.055 0.000 2.342 337 L HA 0.768 5.108 4.340 0.000 0.000 0.271 337 L C -0.062 176.828 176.870 0.033 0.000 1.008 337 L CA -0.932 53.945 54.840 0.062 0.000 0.818 337 L CB 2.100 44.287 42.059 0.213 0.000 1.296 337 L HN 0.581 nan 8.230 nan 0.000 0.427 338 S N 1.476 117.166 115.700 -0.017 0.000 2.659 338 S HA 0.293 4.763 4.470 0.000 0.000 0.312 338 S C -0.550 174.048 174.600 -0.004 0.000 1.114 338 S CA -0.641 57.557 58.200 -0.005 0.000 1.063 338 S CB 0.838 64.019 63.200 -0.032 0.000 0.996 338 S HN 0.618 nan 8.310 nan 0.000 0.478 339 N N 4.955 123.684 118.700 0.048 0.000 3.188 339 N HA 0.175 4.915 4.740 0.000 0.000 0.279 339 N C 1.339 176.869 175.510 0.034 0.000 1.213 339 N CA -0.553 52.538 53.050 0.068 0.000 1.138 339 N CB -0.369 38.213 38.487 0.159 0.000 1.417 339 N HN 0.801 nan 8.380 nan 0.000 0.526 340 I N -1.271 119.293 120.570 -0.010 0.000 2.361 340 I HA 0.035 4.205 4.170 0.000 0.000 0.251 340 I C 1.699 177.808 176.117 -0.013 0.000 1.133 340 I CA 1.243 62.533 61.300 -0.018 0.000 1.413 340 I CB -0.261 37.713 38.000 -0.044 0.000 1.073 340 I HN 0.272 nan 8.210 nan 0.000 0.424 341 G N 1.092 109.882 108.800 -0.017 0.000 2.598 341 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 341 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 341 G C 1.725 176.635 174.900 0.017 0.000 1.131 341 G CA 0.737 45.825 45.100 -0.019 0.000 0.785 341 G HN 0.616 nan 8.290 nan 0.000 0.539 342 S N -0.099 115.628 115.700 0.045 0.000 2.442 342 S HA 0.015 4.485 4.470 0.000 0.000 0.236 342 S C 2.052 176.673 174.600 0.035 0.000 1.007 342 S CA 1.012 59.248 58.200 0.059 0.000 0.965 342 S CB -0.187 63.058 63.200 0.075 0.000 0.773 342 S HN 0.381 nan 8.310 nan 0.000 0.504 343 I N 0.026 120.607 120.570 0.018 0.000 3.194 343 I HA 0.450 4.620 4.170 0.000 0.000 0.271 343 I C 1.399 177.514 176.117 -0.003 0.000 1.150 343 I CA 0.448 61.753 61.300 0.009 0.000 1.440 343 I CB 0.525 38.530 38.000 0.007 0.000 1.276 343 I HN 0.530 nan 8.210 nan 0.000 0.457 344 G N -0.439 108.352 108.800 -0.014 0.000 2.340 344 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 344 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 344 G C -0.828 174.045 174.900 -0.046 0.000 1.291 344 G CA -0.042 45.041 45.100 -0.029 0.000 0.841 344 G HN 0.576 nan 8.290 nan 0.000 0.500 345 G N -2.558 106.207 108.800 -0.058 0.000 2.619 345 G HA2 0.471 4.431 3.960 0.000 0.000 0.686 345 G HA3 0.471 4.431 3.960 0.000 0.000 0.686 345 G C 0.431 175.258 174.900 -0.123 0.000 1.256 345 G CA 0.714 45.770 45.100 -0.073 0.000 0.826 345 G HN 2.163 nan 8.290 nan 0.000 0.619 346 T N -2.522 111.939 114.554 -0.155 0.000 3.447 346 T HA 0.501 4.851 4.350 0.000 0.000 0.218 346 T C 0.831 175.304 174.700 -0.379 0.000 0.972 346 T CA 0.786 62.698 62.100 -0.313 0.000 1.264 346 T CB 0.314 68.976 68.868 -0.344 0.000 1.284 346 T HN 0.793 nan 8.240 nan 0.000 0.361 347 Y N 1.868 122.113 120.300 -0.092 0.000 2.519 347 Y HA 0.799 5.349 4.550 0.000 0.000 0.324 347 Y C 0.471 176.309 175.900 -0.102 0.000 1.214 347 Y CA -0.592 57.441 58.100 -0.111 0.000 1.260 347 Y CB 1.437 39.834 38.460 -0.105 0.000 1.311 347 Y HN 0.836 nan 8.280 nan 0.000 0.505 348 A N 1.219 124.092 122.820 0.088 0.000 2.601 348 A HA 0.591 4.911 4.320 0.000 0.000 0.291 348 A C -1.709 175.863 177.584 -0.020 0.000 1.075 348 A CA -0.963 51.075 52.037 0.001 0.000 0.671 348 A CB 1.848 20.823 19.000 -0.042 0.000 1.277 348 A HN 0.450 nan 8.150 nan 0.000 0.417 349 K N 2.219 122.601 120.400 -0.030 0.000 2.540 349 K HA 0.380 4.700 4.320 0.000 0.000 0.218 349 K C -2.622 173.964 176.600 -0.023 0.000 1.017 349 K CA -1.519 54.750 56.287 -0.030 0.000 1.029 349 K CB 0.727 33.203 32.500 -0.040 0.000 1.348 349 K HN 0.650 nan 8.250 nan 0.000 0.508 350 P HA 0.136 nan 4.420 nan 0.000 0.274 350 P C -0.379 176.955 177.300 0.057 0.000 1.231 350 P CA -0.514 62.581 63.100 -0.007 0.000 0.790 350 P CB 1.053 32.729 31.700 -0.040 0.000 0.951 351 V N 3.497 123.442 119.914 0.051 0.000 2.364 351 V HA 0.194 4.314 4.120 0.000 0.000 0.272 351 V C 0.954 177.157 176.094 0.181 0.000 1.036 351 V CA -0.717 61.664 62.300 0.134 0.000 0.880 351 V CB 0.385 32.221 31.823 0.022 0.000 0.991 351 V HN 0.390 nan 8.190 nan 0.000 0.460 352 I N 5.303 126.058 120.570 0.309 0.000 2.815 352 I HA 0.027 4.197 4.170 0.000 0.000 0.291 352 I C 0.019 176.163 176.117 0.045 0.000 1.209 352 I CA 0.304 61.626 61.300 0.037 0.000 1.431 352 I CB 0.251 38.144 38.000 -0.178 0.000 1.351 352 I HN 0.407 nan 8.210 nan 0.000 0.585 353 L N 8.052 129.268 121.223 -0.011 0.000 2.272 353 L HA 0.363 4.703 4.340 0.000 0.000 0.284 353 L C -2.189 174.677 176.870 -0.006 0.000 1.045 353 L CA -1.938 52.903 54.840 0.001 0.000 0.842 353 L CB 0.312 42.368 42.059 -0.006 0.000 1.224 353 L HN 0.299 nan 8.230 nan 0.000 0.430 354 P HA -0.024 nan 4.420 nan 0.000 0.263 354 P C -2.084 175.217 177.300 0.001 0.000 1.175 354 P CA -0.517 62.583 63.100 0.001 0.000 0.761 354 P CB -0.005 31.702 31.700 0.012 0.000 0.794 355 P HA 0.228 nan 4.420 nan 0.000 0.257 355 P C -0.099 177.186 177.300 -0.024 0.000 1.737 355 P CA -0.061 63.032 63.100 -0.012 0.000 1.130 355 P CB 0.447 32.142 31.700 -0.008 0.000 1.572 356 E N -0.064 120.119 120.200 -0.027 0.000 2.391 356 E HA 0.130 4.480 4.350 0.000 0.000 0.255 356 E C 1.070 177.627 176.600 -0.072 0.000 1.187 356 E CA -0.292 56.083 56.400 -0.041 0.000 0.941 356 E CB 1.076 30.748 29.700 -0.046 0.000 1.010 356 E HN -0.056 nan 8.360 nan 0.000 0.458 357 V N -2.675 117.188 119.914 -0.085 0.000 3.556 357 V HA 0.556 4.676 4.120 0.000 0.000 0.287 357 V C 0.214 176.222 176.094 -0.142 0.000 1.422 357 V CA 0.192 62.425 62.300 -0.111 0.000 1.038 357 V CB 0.202 31.962 31.823 -0.105 0.000 0.850 357 V HN 0.516 nan 8.190 nan 0.000 0.437 358 A N 0.109 122.825 122.820 -0.173 0.000 2.587 358 A HA 0.912 5.233 4.320 0.000 0.000 0.293 358 A C -1.385 175.944 177.584 -0.426 0.000 1.087 358 A CA -0.579 51.316 52.037 -0.236 0.000 0.692 358 A CB 2.529 21.424 19.000 -0.175 0.000 1.291 358 A HN 0.504 nan 8.150 nan 0.000 0.407 359 I N 0.090 120.485 120.570 -0.292 0.000 2.827 359 I HA 0.705 4.875 4.170 0.000 0.000 0.298 359 I C -0.226 175.852 176.117 -0.065 0.000 1.235 359 I CA -0.452 60.668 61.300 -0.300 0.000 1.021 359 I CB 2.257 40.150 38.000 -0.178 0.000 1.259 359 I HN 0.936 nan 8.210 nan 0.000 0.427 360 G N 4.821 113.523 108.800 -0.164 0.000 2.495 360 G HA2 0.789 4.749 3.960 0.000 0.000 0.318 360 G HA3 0.789 4.749 3.960 0.000 0.000 0.318 360 G C -1.511 173.108 174.900 -0.468 0.000 1.257 360 G CA -0.524 44.235 45.100 -0.568 0.000 0.962 360 G HN 0.818 nan 8.290 nan 0.000 0.483 361 A N 1.523 124.042 122.820 -0.501 0.000 2.337 361 A HA 0.833 5.153 4.320 0.000 0.000 0.329 361 A C -0.608 176.758 177.584 -0.363 0.000 1.146 361 A CA -0.568 51.279 52.037 -0.317 0.000 0.800 361 A CB 1.067 19.946 19.000 -0.201 0.000 1.220 361 A HN 0.694 nan 8.150 nan 0.000 0.472 362 L N 2.301 123.376 121.223 -0.247 0.000 2.313 362 L HA 0.666 5.006 4.340 0.000 0.000 0.283 362 L C 0.896 177.671 176.870 -0.160 0.000 1.013 362 L CA -0.496 54.199 54.840 -0.241 0.000 0.816 362 L CB 1.819 43.735 42.059 -0.238 0.000 1.236 362 L HN 0.816 nan 8.230 nan 0.000 0.419 363 G N 1.027 109.710 108.800 -0.194 0.000 2.537 363 G HA2 0.434 4.394 3.960 0.000 0.000 0.297 363 G HA3 0.434 4.394 3.960 0.000 0.000 0.297 363 G C -0.437 174.381 174.900 -0.136 0.000 1.310 363 G CA -0.398 44.597 45.100 -0.175 0.000 1.027 363 G HN 0.430 nan 8.290 nan 0.000 0.505 364 T N 0.462 114.940 114.554 -0.127 0.000 2.907 364 T HA 0.278 4.628 4.350 0.000 0.000 0.298 364 T C 0.563 175.187 174.700 -0.126 0.000 1.017 364 T CA 0.112 62.153 62.100 -0.099 0.000 1.118 364 T CB 0.408 69.227 68.868 -0.082 0.000 0.948 364 T HN 0.188 nan 8.240 nan 0.000 0.531 365 I N 4.127 124.621 120.570 -0.128 0.000 2.379 365 I HA 0.272 4.442 4.170 0.000 0.000 0.290 365 I C 0.651 176.703 176.117 -0.108 0.000 1.063 365 I CA 0.063 61.270 61.300 -0.155 0.000 1.351 365 I CB 0.379 38.234 38.000 -0.243 0.000 1.410 365 I HN 0.294 nan 8.210 nan 0.000 0.505 366 K N 5.045 125.382 120.400 -0.105 0.000 2.397 366 K HA 0.621 4.941 4.320 0.000 0.000 0.253 366 K C -0.853 175.702 176.600 -0.076 0.000 0.932 366 K CA -0.740 55.498 56.287 -0.082 0.000 0.795 366 K CB 2.493 34.941 32.500 -0.086 0.000 1.159 366 K HN 0.657 nan 8.250 nan 0.000 0.424 367 A N 5.038 127.822 122.820 -0.060 0.000 2.347 367 A HA 0.442 4.762 4.320 0.000 0.000 0.287 367 A C -0.466 177.081 177.584 -0.060 0.000 1.199 367 A CA -0.294 51.709 52.037 -0.057 0.000 0.851 367 A CB -0.144 18.828 19.000 -0.045 0.000 1.118 367 A HN 0.615 nan 8.150 nan 0.000 0.525 368 L N 3.350 124.532 121.223 -0.068 0.000 2.319 368 L HA 0.511 4.851 4.340 0.000 0.000 0.267 368 L C -2.419 174.398 176.870 -0.088 0.000 1.011 368 L CA -2.485 52.310 54.840 -0.074 0.000 0.818 368 L CB 2.251 44.264 42.059 -0.075 0.000 1.316 368 L HN 0.376 nan 8.230 nan 0.000 0.432 369 P HA 0.317 nan 4.420 nan 0.000 0.276 369 P C -1.119 176.056 177.300 -0.208 0.000 1.243 369 P CA -0.308 62.703 63.100 -0.148 0.000 0.768 369 P CB 0.726 32.334 31.700 -0.154 0.000 0.856 370 R N 2.273 122.639 120.500 -0.223 0.000 2.740 370 R HA 0.467 4.807 4.340 0.000 0.000 0.273 370 R C -0.573 175.582 176.300 -0.243 0.000 0.998 370 R CA -0.828 55.130 56.100 -0.238 0.000 0.900 370 R CB 1.185 31.428 30.300 -0.095 0.000 1.223 370 R HN 0.293 nan 8.270 nan 0.000 0.466 371 F N 1.580 121.527 119.950 -0.005 0.000 2.389 371 F HA 0.167 4.694 4.527 0.000 0.000 0.337 371 F C 1.384 177.182 175.800 -0.004 0.000 1.112 371 F CA -0.204 57.795 58.000 -0.003 0.000 1.192 371 F CB 0.513 39.513 39.000 0.000 0.000 1.185 371 F HN 0.515 nan 8.300 nan 0.000 0.552 372 N N 0.274 119.104 118.700 0.216 0.000 2.643 372 N HA 0.170 4.910 4.740 0.000 0.000 0.305 372 N C 0.568 176.133 175.510 0.092 0.000 1.283 372 N CA -0.532 52.587 53.050 0.117 0.000 0.946 372 N CB 0.158 38.688 38.487 0.072 0.000 1.149 372 N HN 0.429 nan 8.380 nan 0.000 0.600 373 E N -0.106 120.126 120.200 0.054 0.000 2.130 373 E HA -0.205 4.145 4.350 0.000 0.000 0.196 373 E C 1.174 177.784 176.600 0.018 0.000 0.998 373 E CA 1.446 57.865 56.400 0.031 0.000 0.806 373 E CB -0.280 29.436 29.700 0.026 0.000 0.738 373 E HN 0.514 nan 8.360 nan 0.000 0.459 374 K N -0.604 119.812 120.400 0.027 0.000 2.057 374 K HA -0.035 4.285 4.320 0.000 0.000 0.206 374 K C 1.412 178.008 176.600 -0.007 0.000 1.050 374 K CA 1.238 57.533 56.287 0.015 0.000 0.935 374 K CB -0.216 32.301 32.500 0.028 0.000 0.715 374 K HN 0.318 nan 8.250 nan 0.000 0.439 375 G N 0.957 109.768 108.800 0.019 0.000 2.138 375 G HA2 -0.218 3.743 3.960 0.000 0.000 0.193 375 G HA3 -0.218 3.743 3.960 0.000 0.000 0.193 375 G C -0.498 174.485 174.900 0.138 0.000 0.998 375 G CA 0.168 45.227 45.100 -0.068 0.000 0.668 375 G HN 0.409 nan 8.290 nan 0.000 0.516 376 E N -0.033 120.294 120.200 0.212 0.000 2.250 376 E HA 0.707 5.057 4.350 0.000 0.000 0.269 376 E C 0.004 176.763 176.600 0.266 0.000 1.018 376 E CA -1.067 55.469 56.400 0.227 0.000 0.873 376 E CB 2.290 32.054 29.700 0.107 0.000 1.134 376 E HN 0.090 nan 8.360 nan 0.000 0.403 377 V N 0.953 120.945 119.914 0.130 0.000 2.732 377 V HA 0.177 4.297 4.120 0.000 0.000 0.297 377 V C -0.143 175.935 176.094 -0.027 0.000 1.060 377 V CA -0.257 62.017 62.300 -0.044 0.000 1.038 377 V CB 0.826 32.582 31.823 -0.111 0.000 1.003 377 V HN 0.834 nan 8.190 nan 0.000 0.481 378 C N 3.029 122.293 119.300 -0.061 0.000 3.241 378 C HA 0.393 4.853 4.460 0.000 0.000 0.312 378 C C -0.097 174.860 174.990 -0.056 0.000 1.350 378 C CA -1.572 57.423 59.018 -0.039 0.000 1.415 378 C CB 2.018 29.749 27.740 -0.014 0.000 1.770 378 C HN 0.799 nan 8.230 nan 0.000 0.466 379 K N 1.510 121.885 120.400 -0.042 0.000 2.382 379 K HA 0.447 4.767 4.320 0.000 0.000 0.286 379 K C -0.077 176.497 176.600 -0.042 0.000 1.062 379 K CA 0.249 56.510 56.287 -0.044 0.000 1.000 379 K CB 0.376 32.857 32.500 -0.033 0.000 0.954 379 K HN 0.789 nan 8.250 nan 0.000 0.470 380 A N 3.656 126.445 122.820 -0.052 0.000 2.337 380 A HA 0.276 4.597 4.320 0.000 0.000 0.329 380 A C -0.813 176.739 177.584 -0.055 0.000 1.146 380 A CA -0.704 51.304 52.037 -0.048 0.000 0.800 380 A CB 1.300 20.272 19.000 -0.046 0.000 1.220 380 A HN 0.584 nan 8.150 nan 0.000 0.472 381 Q N 1.606 121.373 119.800 -0.054 0.000 2.377 381 Q HA 0.481 4.821 4.340 0.000 0.000 0.249 381 Q C -0.841 175.110 176.000 -0.081 0.000 1.005 381 Q CA 0.148 55.911 55.803 -0.066 0.000 0.912 381 Q CB 0.369 29.073 28.738 -0.057 0.000 1.223 381 Q HN 0.561 nan 8.270 nan 0.000 0.459 382 I N 3.317 123.833 120.570 -0.091 0.000 2.433 382 I HA 0.477 4.647 4.170 0.000 0.000 0.292 382 I C -0.336 175.705 176.117 -0.127 0.000 1.001 382 I CA -0.575 60.667 61.300 -0.097 0.000 1.119 382 I CB 1.430 39.379 38.000 -0.086 0.000 1.289 382 I HN 0.634 nan 8.210 nan 0.000 0.438 383 M N 5.405 124.926 119.600 -0.131 0.000 2.393 383 M HA 0.425 4.905 4.480 0.000 0.000 0.299 383 M C -1.094 175.097 176.300 -0.182 0.000 1.103 383 M CA -0.491 54.710 55.300 -0.165 0.000 0.910 383 M CB 2.435 34.938 32.600 -0.163 0.000 1.659 383 M HN 0.551 nan 8.290 nan 0.000 0.445 384 N N 1.406 119.936 118.700 -0.284 0.000 2.509 384 N HA 0.533 5.273 4.740 0.000 0.000 0.287 384 N C -1.381 173.964 175.510 -0.276 0.000 1.121 384 N CA -0.538 52.289 53.050 -0.372 0.000 0.977 384 N CB 2.367 40.333 38.487 -0.869 0.000 1.167 384 N HN 0.331 nan 8.380 nan 0.000 0.476 385 V N 0.957 120.757 119.914 -0.191 0.000 2.709 385 V HA 0.553 4.673 4.120 0.000 0.000 0.308 385 V C -1.168 174.740 176.094 -0.310 0.000 1.062 385 V CA -0.337 61.761 62.300 -0.337 0.000 0.901 385 V CB 1.874 33.443 31.823 -0.424 0.000 1.003 385 V HN 0.691 nan 8.190 nan 0.000 0.425 386 S N 6.125 121.574 115.700 -0.418 0.000 2.596 386 S HA 0.562 5.032 4.470 0.000 0.000 0.318 386 S C -1.213 173.170 174.600 -0.361 0.000 1.097 386 S CA -0.426 57.620 58.200 -0.256 0.000 1.080 386 S CB 0.884 64.028 63.200 -0.094 0.000 0.991 386 S HN 0.728 nan 8.310 nan 0.000 0.471 387 W N 1.682 122.969 121.300 -0.022 0.000 2.381 387 W HA 0.599 5.259 4.660 0.000 0.000 0.329 387 W C 0.517 176.997 176.519 -0.066 0.000 1.157 387 W CA -0.477 56.846 57.345 -0.036 0.000 1.240 387 W CB 0.971 30.458 29.460 0.046 0.000 1.199 387 W HN 0.384 nan 8.180 nan 0.000 0.579 388 S N 1.296 117.087 115.700 0.152 0.000 2.503 388 S HA 0.872 5.342 4.470 0.000 0.000 0.301 388 S C -0.742 173.866 174.600 0.013 0.000 1.087 388 S CA -0.695 57.546 58.200 0.069 0.000 1.042 388 S CB 1.466 64.729 63.200 0.104 0.000 1.043 388 S HN 0.530 nan 8.310 nan 0.000 0.489 389 A N 1.684 124.507 122.820 0.004 0.000 2.515 389 A HA 0.588 4.908 4.320 0.000 0.000 0.298 389 A C -1.287 176.265 177.584 -0.053 0.000 1.059 389 A CA -0.715 51.298 52.037 -0.041 0.000 0.698 389 A CB 1.132 20.129 19.000 -0.006 0.000 1.289 389 A HN 0.651 nan 8.150 nan 0.000 0.404 390 D N 0.931 121.266 120.400 -0.110 0.000 2.367 390 D HA 0.022 4.662 4.640 0.000 0.000 0.255 390 D C 0.627 176.936 176.300 0.016 0.000 1.300 390 D CA 0.242 54.200 54.000 -0.071 0.000 0.959 390 D CB 0.149 40.893 40.800 -0.093 0.000 1.064 390 D HN 0.569 nan 8.370 nan 0.000 0.509 391 H N 4.263 123.328 119.070 -0.008 0.000 2.567 391 H HA 0.050 4.606 4.556 0.000 0.000 0.276 391 H C 1.393 176.688 175.328 -0.055 0.000 1.016 391 H CA 0.707 56.734 56.048 -0.036 0.000 1.186 391 H CB 0.412 30.167 29.762 -0.013 0.000 1.351 391 H HN 0.465 nan 8.280 nan 0.000 0.605 392 R N -0.412 120.154 120.500 0.110 0.000 2.092 392 R HA -0.085 4.255 4.340 0.000 0.000 0.231 392 R C 1.570 177.895 176.300 0.042 0.000 1.119 392 R CA 1.801 57.933 56.100 0.052 0.000 0.970 392 R CB 0.166 30.478 30.300 0.021 0.000 0.864 392 R HN 0.288 nan 8.270 nan 0.000 0.440 393 I N -2.032 118.548 120.570 0.017 0.000 4.139 393 I HA 0.189 4.359 4.170 0.000 0.000 0.320 393 I C 0.309 176.404 176.117 -0.037 0.000 1.290 393 I CA 0.202 61.495 61.300 -0.011 0.000 1.253 393 I CB 0.360 38.333 38.000 -0.045 0.000 1.122 393 I HN -0.161 nan 8.210 nan 0.000 0.421 394 I N 3.749 124.275 120.570 -0.073 0.000 2.307 394 I HA 0.242 4.412 4.170 0.000 0.000 0.289 394 I C -0.323 175.592 176.117 -0.337 0.000 1.021 394 I CA -0.670 60.531 61.300 -0.164 0.000 1.224 394 I CB 0.581 38.474 38.000 -0.179 0.000 1.376 394 I HN 0.163 nan 8.210 nan 0.000 0.470 395 D N 4.511 124.753 120.400 -0.263 0.000 2.411 395 D HA 0.181 4.821 4.640 0.000 0.000 0.251 395 D C 1.291 177.303 176.300 -0.480 0.000 1.201 395 D CA -0.549 53.244 54.000 -0.345 0.000 0.996 395 D CB 0.944 41.684 40.800 -0.100 0.000 1.101 395 D HN 0.490 nan 8.370 nan 0.000 0.504 396 G N -0.823 107.684 108.800 -0.489 0.000 2.421 396 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 396 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 396 G C 1.479 176.229 174.900 -0.249 0.000 1.143 396 G CA 0.801 45.646 45.100 -0.424 0.000 0.784 396 G HN 0.655 nan 8.290 nan 0.000 0.541 397 A N 0.659 123.373 122.820 -0.176 0.000 1.940 397 A HA -0.058 4.262 4.320 0.000 0.000 0.219 397 A C 2.521 179.983 177.584 -0.204 0.000 1.176 397 A CA 2.506 54.462 52.037 -0.135 0.000 0.631 397 A CB -0.924 18.041 19.000 -0.057 0.000 0.814 397 A HN 0.298 nan 8.150 nan 0.000 0.446 398 T N -0.773 113.655 114.554 -0.211 0.000 2.701 398 T HA -0.134 4.216 4.350 0.000 0.000 0.263 398 T C 1.919 176.341 174.700 -0.464 0.000 1.040 398 T CA 1.575 63.509 62.100 -0.276 0.000 1.147 398 T CB -0.695 68.089 68.868 -0.140 0.000 0.865 398 T HN 0.375 nan 8.240 nan 0.000 0.426 399 V N 0.668 120.344 119.914 -0.397 0.000 2.407 399 V HA -0.133 3.987 4.120 0.000 0.000 0.248 399 V C 2.471 178.223 176.094 -0.571 0.000 1.055 399 V CA 2.345 64.384 62.300 -0.435 0.000 1.049 399 V CB -0.599 31.072 31.823 -0.253 0.000 0.662 399 V HN 0.438 nan 8.190 nan 0.000 0.455 400 S N -0.268 115.031 115.700 -0.669 0.000 2.338 400 S HA -0.116 4.354 4.470 0.000 0.000 0.218 400 S C 2.056 176.445 174.600 -0.351 0.000 1.032 400 S CA 1.613 59.397 58.200 -0.693 0.000 0.999 400 S CB -0.308 62.610 63.200 -0.469 0.000 0.905 400 S HN 0.676 nan 8.310 nan 0.000 0.439 401 R N -0.389 119.893 120.500 -0.364 0.000 2.105 401 R HA -0.120 4.220 4.340 0.000 0.000 0.239 401 R C 2.115 178.083 176.300 -0.553 0.000 1.135 401 R CA 1.690 57.589 56.100 -0.336 0.000 0.967 401 R CB -0.561 29.599 30.300 -0.232 0.000 0.861 401 R HN 0.503 nan 8.270 nan 0.000 0.442 402 F N 1.180 120.516 119.950 -1.024 0.000 2.075 402 F HA -0.213 4.314 4.527 0.000 0.000 0.297 402 F C 2.597 178.186 175.800 -0.351 0.000 1.113 402 F CA 1.807 59.322 58.000 -0.808 0.000 1.218 402 F CB -0.697 37.807 39.000 -0.826 0.000 0.984 402 F HN -0.132 nan 8.300 nan 0.000 0.472 403 S N 0.546 116.018 115.700 -0.379 0.000 2.365 403 S HA -0.258 4.212 4.470 0.000 0.000 0.225 403 S C 1.925 176.584 174.600 0.099 0.000 1.039 403 S CA 1.912 60.054 58.200 -0.097 0.000 1.033 403 S CB -0.606 62.784 63.200 0.317 0.000 0.887 403 S HN 0.545 nan 8.310 nan 0.000 0.447 404 N N 1.215 119.942 118.700 0.045 0.000 2.104 404 N HA -0.075 4.665 4.740 0.000 0.000 0.190 404 N C 1.608 177.134 175.510 0.026 0.000 1.024 404 N CA 1.089 54.186 53.050 0.078 0.000 0.853 404 N CB -0.829 37.695 38.487 0.062 0.000 1.008 404 N HN 0.336 nan 8.380 nan 0.000 0.424 405 L N -0.233 120.965 121.223 -0.043 0.000 2.046 405 L HA -0.085 4.255 4.340 0.000 0.000 0.208 405 L C 2.132 178.932 176.870 -0.117 0.000 1.077 405 L CA 1.480 56.258 54.840 -0.103 0.000 0.747 405 L CB -0.854 41.208 42.059 0.003 0.000 0.896 405 L HN 0.307 nan 8.230 nan 0.000 0.432 406 W N 0.683 121.825 121.300 -0.262 0.000 2.358 406 W HA -0.228 4.432 4.660 0.000 0.000 0.303 406 W C 2.662 179.213 176.519 0.053 0.000 1.208 406 W CA 2.362 59.649 57.345 -0.097 0.000 1.274 406 W CB -0.118 29.173 29.460 -0.281 0.000 1.138 406 W HN 0.115 nan 8.180 nan 0.000 0.515 407 K N -0.087 120.453 120.400 0.232 0.000 2.103 407 K HA -0.176 4.144 4.320 0.000 0.000 0.204 407 K C 2.419 178.984 176.600 -0.058 0.000 1.052 407 K CA 1.634 57.976 56.287 0.092 0.000 0.945 407 K CB -0.554 32.091 32.500 0.241 0.000 0.722 407 K HN 0.150 nan 8.250 nan 0.000 0.443 408 S N -0.281 115.386 115.700 -0.055 0.000 2.383 408 S HA -0.158 4.312 4.470 0.000 0.000 0.227 408 S C 1.859 176.368 174.600 -0.152 0.000 1.026 408 S CA 0.856 58.990 58.200 -0.109 0.000 0.981 408 S CB -0.414 62.748 63.200 -0.064 0.000 0.818 408 S HN 0.391 nan 8.310 nan 0.000 0.472 409 Y N 1.645 121.934 120.300 -0.019 0.000 2.274 409 Y HA 0.100 4.650 4.550 0.000 0.000 0.290 409 Y C 2.116 177.932 175.900 -0.140 0.000 1.145 409 Y CA 0.637 58.718 58.100 -0.032 0.000 1.203 409 Y CB -0.485 37.976 38.460 0.003 0.000 0.984 409 Y HN 0.283 nan 8.280 nan 0.000 0.533 410 L N -1.072 120.101 121.223 -0.083 0.000 2.249 410 L HA -0.061 4.279 4.340 0.000 0.000 0.207 410 L C 2.077 178.859 176.870 -0.147 0.000 1.090 410 L CA 0.823 55.570 54.840 -0.154 0.000 0.802 410 L CB -0.246 41.617 42.059 -0.326 0.000 0.947 410 L HN 0.158 nan 8.230 nan 0.000 0.453 411 E N 0.331 120.429 120.200 -0.171 0.000 2.060 411 E HA -0.015 4.335 4.350 0.000 0.000 0.189 411 E C 0.269 176.721 176.600 -0.246 0.000 0.974 411 E CA 0.523 56.818 56.400 -0.175 0.000 0.808 411 E CB 0.204 29.815 29.700 -0.149 0.000 0.768 411 E HN 0.479 nan 8.360 nan 0.000 0.453 412 N N 2.067 120.517 118.700 -0.416 0.000 2.955 412 N HA 0.125 4.865 4.740 0.000 0.000 0.242 412 N C -2.367 172.938 175.510 -0.341 0.000 1.123 412 N CA -1.061 51.626 53.050 -0.605 0.000 0.949 412 N CB 1.291 38.840 38.487 -1.562 0.000 1.214 412 N HN -0.003 nan 8.380 nan 0.000 0.504 413 P HA -0.075 nan 4.420 nan 0.000 0.229 413 P C 1.141 178.504 177.300 0.105 0.000 1.150 413 P CA 0.625 63.732 63.100 0.012 0.000 0.765 413 P CB 0.362 32.044 31.700 -0.031 0.000 0.783 414 A N -1.425 121.470 122.820 0.125 0.000 2.016 414 A HA -0.103 4.217 4.320 0.000 0.000 0.217 414 A C 1.658 179.496 177.584 0.422 0.000 1.162 414 A CA 0.809 52.986 52.037 0.234 0.000 0.662 414 A CB -1.407 17.736 19.000 0.237 0.000 0.812 414 A HN 0.019 nan 8.150 nan 0.000 0.450 415 F N 0.134 120.169 119.950 0.143 0.000 2.161 415 F HA -0.179 4.348 4.527 0.000 0.000 0.300 415 F C 2.408 178.361 175.800 0.256 0.000 1.089 415 F CA 0.874 59.008 58.000 0.224 0.000 1.282 415 F CB -1.080 38.075 39.000 0.258 0.000 1.010 415 F HN 0.164 nan 8.300 nan 0.000 0.485 416 M N -0.898 118.909 119.600 0.345 0.000 2.117 416 M HA -0.232 4.248 4.480 0.000 0.000 0.262 416 M C 2.405 178.736 176.300 0.053 0.000 1.065 416 M CA 1.304 56.617 55.300 0.021 0.000 1.114 416 M CB -0.663 31.912 32.600 -0.042 0.000 1.361 416 M HN 0.165 nan 8.290 nan 0.000 0.408 417 L N 0.434 121.720 121.223 0.105 0.000 1.963 417 L HA -0.320 4.020 4.340 0.000 0.000 0.220 417 L C 2.483 179.391 176.870 0.063 0.000 1.076 417 L CA 1.695 56.581 54.840 0.077 0.000 0.772 417 L CB -0.707 41.406 42.059 0.091 0.000 0.892 417 L HN 0.383 nan 8.230 nan 0.000 0.435 418 L N -0.584 120.688 121.223 0.082 0.000 2.195 418 L HA -0.393 3.948 4.340 0.000 0.000 0.225 418 L C 1.489 178.385 176.870 0.043 0.000 1.096 418 L CA 2.089 56.964 54.840 0.058 0.000 0.814 418 L CB -0.372 41.724 42.059 0.063 0.000 0.901 418 L HN 0.519 nan 8.230 nan 0.000 0.446 419 D N -1.457 118.969 120.400 0.042 0.000 2.469 419 D HA 0.242 4.882 4.640 0.000 0.000 0.213 419 D C 0.495 176.802 176.300 0.011 0.000 1.135 419 D CA -0.053 53.965 54.000 0.030 0.000 0.834 419 D CB 0.521 41.351 40.800 0.050 0.000 1.009 419 D HN 0.197 nan 8.370 nan 0.000 0.507 420 L N 0.923 122.148 121.223 0.004 0.000 2.418 420 L HA 0.333 4.673 4.340 0.000 0.000 0.265 420 L C 0.746 177.619 176.870 0.005 0.000 1.143 420 L CA -0.087 54.752 54.840 -0.001 0.000 0.809 420 L CB 0.931 42.987 42.059 -0.006 0.000 1.124 420 L HN -0.393 nan 8.230 nan 0.000 0.456 421 K N 0.000 120.402 120.400 0.004 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.289 56.287 0.004 0.000 0.838 421 K CB 0.000 32.501 32.500 0.002 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543