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 2ii5_1_H 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 -0.004 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 189 K N 1.713 122.110 120.400 -0.004 0.000 2.378 189 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 189 K C -1.801 174.796 176.600 -0.006 0.000 0.931 189 K CA -0.815 55.469 56.287 -0.005 0.000 0.794 189 K CB 2.253 34.751 32.500 -0.004 0.000 1.181 189 K HN 0.002 nan 8.250 nan 0.000 0.425 190 D N 1.959 122.356 120.400 -0.006 0.000 2.382 190 D HA 0.040 4.680 4.640 -0.000 0.000 0.259 190 D C 0.106 176.402 176.300 -0.007 0.000 1.224 190 D CA 0.421 54.417 54.000 -0.007 0.000 0.894 190 D CB 0.490 41.286 40.800 -0.007 0.000 1.127 190 D HN 0.168 nan 8.370 nan 0.000 0.487 191 R N 1.893 122.388 120.500 -0.009 0.000 2.387 191 R HA 0.399 4.739 4.340 -0.000 0.000 0.314 191 R C -0.811 175.483 176.300 -0.011 0.000 0.958 191 R CA -0.505 55.590 56.100 -0.009 0.000 0.846 191 R CB 0.888 31.183 30.300 -0.009 0.000 1.147 191 R HN 0.266 nan 8.270 nan 0.000 0.447 192 T N 3.969 118.517 114.554 -0.009 0.000 2.875 192 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 192 T C -0.716 173.978 174.700 -0.011 0.000 0.995 192 T CA -0.637 61.456 62.100 -0.011 0.000 1.060 192 T CB 1.303 70.166 68.868 -0.008 0.000 0.967 192 T HN 0.708 nan 8.240 nan 0.000 0.476 193 E N 1.787 121.979 120.200 -0.014 0.000 2.412 193 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 193 E C -2.904 173.689 176.600 -0.012 0.000 0.984 193 E CA -1.930 54.463 56.400 -0.012 0.000 0.788 193 E CB 0.866 30.556 29.700 -0.016 0.000 1.277 193 E HN 0.336 nan 8.360 nan 0.000 0.455 194 P HA 0.147 nan 4.420 nan 0.000 0.274 194 P C -0.388 176.911 177.300 -0.002 0.000 1.231 194 P CA -0.567 62.534 63.100 0.001 0.000 0.790 194 P CB 0.928 32.635 31.700 0.011 0.000 0.951 195 V N 3.514 123.430 119.914 0.003 0.000 2.370 195 V HA 0.106 4.226 4.120 -0.000 0.000 0.257 195 V C 0.972 177.101 176.094 0.058 0.000 1.064 195 V CA 0.160 62.469 62.300 0.015 0.000 0.975 195 V CB -0.557 31.276 31.823 0.017 0.000 1.067 195 V HN 0.498 nan 8.190 nan 0.000 0.485 196 K N 2.767 123.227 120.400 0.100 0.000 2.245 196 K HA 0.729 5.049 4.320 -0.000 0.000 0.234 196 K C 1.004 177.719 176.600 0.191 0.000 1.021 196 K CA 0.018 56.380 56.287 0.125 0.000 0.898 196 K CB 1.739 34.304 32.500 0.108 0.000 1.163 196 K HN 0.728 nan 8.250 nan 0.000 0.459 197 G N 0.913 109.810 108.800 0.161 0.000 2.614 197 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.303 197 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.303 197 G C 0.468 175.509 174.900 0.235 0.000 1.270 197 G CA 0.520 45.756 45.100 0.226 0.000 0.988 197 G HN 0.489 nan 8.290 nan 0.000 0.551 198 F N 1.289 121.190 119.950 -0.082 0.000 2.748 198 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 198 F C 2.488 178.209 175.800 -0.132 0.000 1.154 198 F CA 1.460 59.393 58.000 -0.111 0.000 1.446 198 F CB -0.570 38.354 39.000 -0.126 0.000 1.112 198 F HN 0.502 nan 8.300 nan 0.000 0.584 199 H N -0.590 118.564 119.070 0.139 0.000 2.489 199 H HA -0.096 4.460 4.556 -0.000 0.000 0.293 199 H C 2.060 177.401 175.328 0.022 0.000 1.066 199 H CA 1.182 57.270 56.048 0.067 0.000 1.305 199 H CB -0.001 29.793 29.762 0.053 0.000 1.386 199 H HN 0.157 nan 8.280 nan 0.000 0.551 200 K N 0.274 120.726 120.400 0.086 0.000 2.148 200 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 200 K C 2.429 179.008 176.600 -0.036 0.000 1.050 200 K CA 0.774 57.068 56.287 0.012 0.000 0.942 200 K CB -0.006 32.479 32.500 -0.025 0.000 0.724 200 K HN 0.273 nan 8.250 nan 0.000 0.446 201 A N 1.557 124.326 122.820 -0.085 0.000 1.902 201 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 201 A C 2.126 179.689 177.584 -0.035 0.000 1.181 201 A CA 1.477 53.453 52.037 -0.102 0.000 0.623 201 A CB -0.439 18.466 19.000 -0.158 0.000 0.818 201 A HN 0.260 nan 8.150 nan 0.000 0.443 202 M N -0.358 119.244 119.600 0.004 0.000 2.117 202 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 202 M C 1.992 178.300 176.300 0.014 0.000 1.065 202 M CA 1.796 57.108 55.300 0.021 0.000 1.114 202 M CB -0.269 32.361 32.600 0.051 0.000 1.361 202 M HN 0.246 nan 8.290 nan 0.000 0.408 203 V N 0.861 120.786 119.914 0.018 0.000 2.252 203 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 203 V C 2.175 178.267 176.094 -0.004 0.000 1.056 203 V CA 2.225 64.530 62.300 0.008 0.000 1.022 203 V CB -0.900 30.929 31.823 0.010 0.000 0.641 203 V HN 0.498 nan 8.190 nan 0.000 0.445 204 K N -0.408 119.983 120.400 -0.015 0.000 2.026 204 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 204 K C 2.300 178.893 176.600 -0.013 0.000 1.048 204 K CA 1.891 58.167 56.287 -0.019 0.000 0.929 204 K CB -0.553 31.926 32.500 -0.035 0.000 0.713 204 K HN 0.455 nan 8.250 nan 0.000 0.439 205 T N 1.405 115.951 114.554 -0.013 0.000 2.684 205 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 205 T C 1.806 176.509 174.700 0.005 0.000 1.036 205 T CA 1.326 63.423 62.100 -0.004 0.000 1.148 205 T CB -0.040 68.826 68.868 -0.003 0.000 0.863 205 T HN 0.120 nan 8.240 nan 0.000 0.436 206 M N 1.092 120.694 119.600 0.005 0.000 2.288 206 M HA 0.072 4.552 4.480 -0.000 0.000 0.266 206 M C 2.577 178.879 176.300 0.003 0.000 1.072 206 M CA 0.940 56.243 55.300 0.006 0.000 1.132 206 M CB -1.161 31.439 32.600 0.000 0.000 1.386 206 M HN 0.148 nan 8.290 nan 0.000 0.432 207 S N 1.373 117.074 115.700 0.000 0.000 2.382 207 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 207 S C 2.137 176.741 174.600 0.007 0.000 1.027 207 S CA 1.291 59.491 58.200 0.000 0.000 0.991 207 S CB -0.361 62.837 63.200 -0.003 0.000 0.823 207 S HN 0.565 nan 8.310 nan 0.000 0.469 208 A N 1.501 124.326 122.820 0.009 0.000 1.933 208 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 208 A C 2.252 179.854 177.584 0.030 0.000 1.175 208 A CA 1.540 53.585 52.037 0.013 0.000 0.628 208 A CB -0.884 18.120 19.000 0.007 0.000 0.814 208 A HN 0.522 nan 8.150 nan 0.000 0.444 209 A N -0.596 122.250 122.820 0.043 0.000 2.209 209 A HA 0.170 4.490 4.320 -0.000 0.000 0.212 209 A C 1.908 179.558 177.584 0.110 0.000 1.158 209 A CA 0.800 52.895 52.037 0.096 0.000 0.742 209 A CB -0.535 18.540 19.000 0.126 0.000 0.790 209 A HN 0.483 nan 8.150 nan 0.000 0.472 210 L N -0.697 120.555 121.223 0.048 0.000 2.265 210 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 210 L C 1.948 178.851 176.870 0.055 0.000 1.117 210 L CA 1.161 56.020 54.840 0.032 0.000 0.782 210 L CB -0.265 41.800 42.059 0.010 0.000 0.914 210 L HN 0.381 nan 8.230 nan 0.000 0.441 211 K N 0.131 120.564 120.400 0.055 0.000 2.525 211 K HA 0.110 4.430 4.320 -0.000 0.000 0.192 211 K C 0.296 176.936 176.600 0.067 0.000 1.029 211 K CA 0.437 56.753 56.287 0.048 0.000 1.029 211 K CB 0.146 32.663 32.500 0.029 0.000 0.814 211 K HN 0.298 nan 8.250 nan 0.000 0.503 212 I N 2.740 123.381 120.570 0.118 0.000 2.330 212 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 212 I C -2.490 173.763 176.117 0.228 0.000 1.001 212 I CA -2.740 58.628 61.300 0.112 0.000 1.193 212 I CB 1.479 39.500 38.000 0.036 0.000 1.345 212 I HN -0.286 nan 8.210 nan 0.000 0.461 213 P HA 0.150 nan 4.420 nan 0.000 0.274 213 P C -1.041 176.400 177.300 0.235 0.000 1.291 213 P CA -0.093 63.120 63.100 0.189 0.000 0.815 213 P CB 0.076 31.847 31.700 0.119 0.000 0.897 214 H N 2.540 121.674 119.070 0.107 0.000 2.527 214 H HA 0.421 4.977 4.556 -0.000 0.000 0.321 214 H C -0.598 174.856 175.328 0.210 0.000 1.087 214 H CA -0.098 56.026 56.048 0.126 0.000 1.337 214 H CB 0.190 29.989 29.762 0.061 0.000 1.440 214 H HN 0.291 nan 8.280 nan 0.000 0.490 215 F N 2.219 122.274 119.950 0.176 0.000 2.458 215 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 215 F C 0.196 176.096 175.800 0.166 0.000 1.114 215 F CA -0.835 57.280 58.000 0.192 0.000 0.987 215 F CB 1.292 40.438 39.000 0.244 0.000 1.130 215 F HN 0.542 nan 8.300 nan 0.000 0.458 216 G N 4.680 113.119 108.800 -0.601 0.000 2.379 216 G HA2 0.458 4.418 3.960 -0.000 0.000 0.327 216 G HA3 0.458 4.418 3.960 -0.000 0.000 0.327 216 G C -2.495 171.967 174.900 -0.730 0.000 1.145 216 G CA -0.556 44.265 45.100 -0.465 0.000 0.905 216 G HN 0.773 nan 8.290 nan 0.000 0.466 217 Y N 1.064 121.123 120.300 -0.401 0.000 2.396 217 Y HA 0.557 5.107 4.550 -0.000 0.000 0.332 217 Y C -0.526 175.402 175.900 0.047 0.000 1.034 217 Y CA -1.012 56.971 58.100 -0.193 0.000 1.057 217 Y CB 1.363 39.823 38.460 0.001 0.000 1.220 217 Y HN 0.685 nan 8.280 nan 0.000 0.440 218 C N 3.892 122.823 119.300 -0.616 0.000 2.913 218 C HA 0.825 5.285 4.460 -0.000 0.000 0.322 218 C C -0.979 173.799 174.990 -0.352 0.000 1.292 218 C CA -0.415 58.415 59.018 -0.314 0.000 1.649 218 C CB 2.022 29.568 27.740 -0.322 0.000 2.139 218 C HN 0.937 nan 8.230 nan 0.000 0.475 219 D N -0.695 119.725 120.400 0.034 0.000 2.725 219 D HA 0.336 4.976 4.640 -0.000 0.000 0.292 219 D C -1.669 174.729 176.300 0.164 0.000 1.288 219 D CA -0.306 53.738 54.000 0.074 0.000 0.784 219 D CB 1.259 42.128 40.800 0.114 0.000 1.308 219 D HN 0.786 nan 8.370 nan 0.000 0.429 220 E N -0.098 120.173 120.200 0.118 0.000 2.221 220 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 220 E C -1.194 175.443 176.600 0.062 0.000 0.933 220 E CA -0.883 55.551 56.400 0.057 0.000 0.809 220 E CB 2.100 31.815 29.700 0.024 0.000 1.190 220 E HN 0.080 nan 8.360 nan 0.000 0.406 221 V N 2.168 122.093 119.914 0.019 0.000 2.483 221 V HA 0.167 4.287 4.120 -0.000 0.000 0.297 221 V C -0.847 175.220 176.094 -0.045 0.000 1.027 221 V CA -0.941 61.358 62.300 -0.000 0.000 0.855 221 V CB 1.563 33.374 31.823 -0.019 0.000 0.995 221 V HN 0.800 nan 8.190 nan 0.000 0.424 222 D N 4.733 125.108 120.400 -0.043 0.000 2.339 222 D HA 0.258 4.898 4.640 -0.000 0.000 0.241 222 D C 0.317 176.574 176.300 -0.071 0.000 1.183 222 D CA 0.001 53.969 54.000 -0.054 0.000 0.859 222 D CB 1.329 42.106 40.800 -0.038 0.000 1.067 222 D HN 0.494 nan 8.370 nan 0.000 0.484 223 L N 3.644 124.818 121.223 -0.082 0.000 2.872 223 L HA 0.068 4.408 4.340 -0.000 0.000 0.245 223 L C 1.773 178.603 176.870 -0.066 0.000 1.211 223 L CA -0.138 54.652 54.840 -0.083 0.000 1.013 223 L CB 0.107 42.098 42.059 -0.114 0.000 1.326 223 L HN 0.351 nan 8.230 nan 0.000 0.525 224 T N -0.688 113.830 114.554 -0.059 0.000 2.635 224 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 224 T C 1.755 176.431 174.700 -0.040 0.000 1.040 224 T CA 1.332 63.405 62.100 -0.044 0.000 1.156 224 T CB 0.046 68.890 68.868 -0.040 0.000 0.863 224 T HN 0.272 nan 8.240 nan 0.000 0.430 225 E N 0.611 120.778 120.200 -0.055 0.000 2.077 225 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 225 E C 2.224 178.782 176.600 -0.071 0.000 0.989 225 E CA 0.754 57.117 56.400 -0.062 0.000 0.800 225 E CB -0.428 29.224 29.700 -0.079 0.000 0.746 225 E HN 0.313 nan 8.360 nan 0.000 0.452 226 L N 0.394 121.570 121.223 -0.077 0.000 2.056 226 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 226 L C 2.350 179.197 176.870 -0.039 0.000 1.078 226 L CA 1.078 55.844 54.840 -0.122 0.000 0.749 226 L CB -0.393 41.603 42.059 -0.106 0.000 0.901 226 L HN -0.102 nan 8.230 nan 0.000 0.433 227 V N 0.123 120.093 119.914 0.095 0.000 2.252 227 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 227 V C 2.624 178.734 176.094 0.026 0.000 1.056 227 V CA 2.360 64.765 62.300 0.176 0.000 1.022 227 V CB -0.830 31.070 31.823 0.129 0.000 0.641 227 V HN 0.555 nan 8.190 nan 0.000 0.445 228 K N -0.249 120.145 120.400 -0.011 0.000 1.991 228 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 228 K C 2.221 178.789 176.600 -0.055 0.000 1.049 228 K CA 2.028 58.297 56.287 -0.029 0.000 0.932 228 K CB -0.395 32.089 32.500 -0.027 0.000 0.717 228 K HN 0.308 nan 8.250 nan 0.000 0.441 229 L N 1.531 122.706 121.223 -0.081 0.000 1.997 229 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 229 L C 2.755 179.552 176.870 -0.121 0.000 1.074 229 L CA 1.946 56.727 54.840 -0.098 0.000 0.763 229 L CB -0.382 41.586 42.059 -0.153 0.000 0.890 229 L HN 0.247 nan 8.230 nan 0.000 0.434 230 R N -0.871 119.489 120.500 -0.233 0.000 2.152 230 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 230 R C 2.043 178.254 176.300 -0.148 0.000 1.117 230 R CA 1.199 57.142 56.100 -0.262 0.000 0.981 230 R CB -0.088 29.863 30.300 -0.581 0.000 0.870 230 R HN 0.410 nan 8.270 nan 0.000 0.451 231 E N 0.779 120.916 120.200 -0.105 0.000 2.077 231 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 231 E C 1.764 178.339 176.600 -0.042 0.000 0.989 231 E CA 1.278 57.638 56.400 -0.067 0.000 0.800 231 E CB -0.047 29.627 29.700 -0.043 0.000 0.746 231 E HN 0.508 nan 8.360 nan 0.000 0.452 232 E N 0.329 120.510 120.200 -0.031 0.000 2.077 232 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 232 E C 2.155 178.759 176.600 0.008 0.000 0.989 232 E CA 0.692 57.086 56.400 -0.010 0.000 0.800 232 E CB -0.029 29.668 29.700 -0.005 0.000 0.746 232 E HN 0.170 nan 8.360 nan 0.000 0.452 233 L N 0.605 121.842 121.223 0.022 0.000 2.341 233 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 233 L C 2.225 179.128 176.870 0.056 0.000 1.115 233 L CA 0.381 55.256 54.840 0.059 0.000 0.820 233 L CB -0.175 41.963 42.059 0.131 0.000 0.944 233 L HN 0.020 nan 8.230 nan 0.000 0.452 234 K N 0.652 121.064 120.400 0.020 0.000 2.032 234 K HA -0.237 4.083 4.320 -0.000 0.000 0.218 234 K C -0.266 176.379 176.600 0.075 0.000 1.054 234 K CA 2.225 58.522 56.287 0.018 0.000 0.941 234 K CB -1.274 31.195 32.500 -0.052 0.000 0.720 234 K HN 0.242 nan 8.250 nan 0.000 0.449 235 P HA -0.161 nan 4.420 nan 0.000 0.216 235 P C 1.312 178.694 177.300 0.136 0.000 1.150 235 P CA 1.138 64.305 63.100 0.111 0.000 0.837 235 P CB -0.057 31.677 31.700 0.056 0.000 0.786 236 I N -0.400 120.216 120.570 0.078 0.000 2.202 236 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 236 I C 2.282 178.431 176.117 0.055 0.000 1.091 236 I CA 1.622 62.942 61.300 0.035 0.000 1.368 236 I CB -2.046 35.950 38.000 -0.007 0.000 1.058 236 I HN -0.088 nan 8.210 nan 0.000 0.410 237 A N 1.030 123.921 122.820 0.118 0.000 1.883 237 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 237 A C 2.316 180.031 177.584 0.219 0.000 1.186 237 A CA 1.657 53.818 52.037 0.206 0.000 0.624 237 A CB -1.185 17.944 19.000 0.216 0.000 0.822 237 A HN 0.356 nan 8.150 nan 0.000 0.444 238 F N 0.881 120.858 119.950 0.045 0.000 2.102 238 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 238 F C 2.574 178.390 175.800 0.026 0.000 1.105 238 F CA 1.124 59.143 58.000 0.031 0.000 1.239 238 F CB -0.578 38.430 39.000 0.014 0.000 0.991 238 F HN 0.241 nan 8.300 nan 0.000 0.474 239 A N 0.133 122.984 122.820 0.052 0.000 2.070 239 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 239 A C 2.137 179.670 177.584 -0.086 0.000 1.159 239 A CA 1.402 53.402 52.037 -0.062 0.000 0.656 239 A CB -0.653 18.345 19.000 -0.003 0.000 0.800 239 A HN 0.484 nan 8.150 nan 0.000 0.453 240 R N -1.349 119.132 120.500 -0.032 0.000 2.317 240 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 240 R C 1.036 177.354 176.300 0.030 0.000 0.914 240 R CA 0.464 56.566 56.100 0.003 0.000 1.060 240 R CB -0.025 30.288 30.300 0.021 0.000 1.015 240 R HN 0.636 nan 8.270 nan 0.000 0.498 241 G N 1.449 110.209 108.800 -0.067 0.000 2.149 241 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 241 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 241 G C -0.135 174.768 174.900 0.004 0.000 1.018 241 G CA -0.299 44.748 45.100 -0.087 0.000 0.728 241 G HN 0.146 nan 8.290 nan 0.000 0.508 242 I N -0.129 120.490 120.570 0.082 0.000 2.498 242 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 242 I C 0.367 176.567 176.117 0.139 0.000 1.032 242 I CA -1.628 59.728 61.300 0.093 0.000 1.073 242 I CB 1.782 39.843 38.000 0.101 0.000 1.251 242 I HN 0.018 nan 8.210 nan 0.000 0.426 243 K N 4.634 125.095 120.400 0.102 0.000 2.349 243 K HA 0.273 4.593 4.320 -0.000 0.000 0.289 243 K C -0.566 176.061 176.600 0.044 0.000 1.064 243 K CA -0.422 55.924 56.287 0.098 0.000 0.947 243 K CB 0.687 33.228 32.500 0.069 0.000 1.007 243 K HN 0.350 nan 8.250 nan 0.000 0.478 244 L N 4.317 125.565 121.223 0.041 0.000 2.255 244 L HA 0.174 4.514 4.340 -0.000 0.000 0.289 244 L C 0.070 176.899 176.870 -0.068 0.000 1.046 244 L CA 0.196 55.039 54.840 0.006 0.000 0.816 244 L CB 0.764 42.857 42.059 0.057 0.000 1.197 244 L HN 0.665 nan 8.230 nan 0.000 0.427 245 S N 3.443 119.102 115.700 -0.068 0.000 2.666 245 S HA 0.388 4.858 4.470 -0.000 0.000 0.279 245 S C 0.930 175.416 174.600 -0.189 0.000 1.149 245 S CA -0.359 57.770 58.200 -0.120 0.000 1.020 245 S CB 0.316 63.515 63.200 -0.001 0.000 1.127 245 S HN 0.478 nan 8.310 nan 0.000 0.537 246 F N 0.126 120.011 119.950 -0.109 0.000 2.456 246 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 246 F C 2.492 177.935 175.800 -0.594 0.000 1.104 246 F CA 0.400 58.175 58.000 -0.375 0.000 1.435 246 F CB -0.425 38.221 39.000 -0.590 0.000 1.078 246 F HN 0.306 nan 8.300 nan 0.000 0.546 247 M N 0.249 119.764 119.600 -0.143 0.000 2.082 247 M HA -0.150 4.330 4.480 -0.000 0.000 0.258 247 M C -0.445 175.893 176.300 0.063 0.000 1.069 247 M CA 1.975 57.281 55.300 0.010 0.000 1.102 247 M CB -2.327 30.359 32.600 0.143 0.000 1.336 247 M HN -0.040 nan 8.290 nan 0.000 0.404 248 P HA -0.153 nan 4.420 nan 0.000 0.216 248 P C 1.528 178.746 177.300 -0.138 0.000 1.153 248 P CA 1.456 64.479 63.100 -0.128 0.000 0.858 248 P CB -0.380 31.126 31.700 -0.323 0.000 0.789 249 F N -1.823 118.116 119.950 -0.018 0.000 2.095 249 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 249 F C 2.241 178.191 175.800 0.249 0.000 1.104 249 F CA 1.154 59.185 58.000 0.052 0.000 1.232 249 F CB -1.552 37.442 39.000 -0.010 0.000 0.987 249 F HN -0.172 nan 8.300 nan 0.000 0.475 250 F N -0.058 120.153 119.950 0.434 0.000 2.126 250 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 250 F C 2.245 178.393 175.800 0.578 0.000 1.096 250 F CA 0.888 59.207 58.000 0.533 0.000 1.255 250 F CB -1.560 37.777 39.000 0.561 0.000 0.997 250 F HN -0.054 nan 8.300 nan 0.000 0.479 251 L N -0.312 121.246 121.223 0.560 0.000 2.093 251 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 251 L C 2.370 179.440 176.870 0.333 0.000 1.085 251 L CA 1.464 56.555 54.840 0.418 0.000 0.755 251 L CB -0.663 41.559 42.059 0.271 0.000 0.904 251 L HN -0.049 nan 8.230 nan 0.000 0.435 252 K N -0.347 120.202 120.400 0.248 0.000 2.076 252 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 252 K C 2.048 178.750 176.600 0.170 0.000 1.051 252 K CA 1.242 57.618 56.287 0.148 0.000 0.949 252 K CB -0.315 32.205 32.500 0.033 0.000 0.726 252 K HN 0.178 nan 8.250 nan 0.000 0.443 253 A N 0.630 123.602 122.820 0.254 0.000 1.933 253 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 253 A C 2.334 180.244 177.584 0.544 0.000 1.175 253 A CA 1.996 54.195 52.037 0.269 0.000 0.628 253 A CB -0.973 18.103 19.000 0.127 0.000 0.814 253 A HN 0.401 nan 8.150 nan 0.000 0.444 254 A N -0.833 122.404 122.820 0.696 0.000 1.873 254 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 254 A C 2.477 180.223 177.584 0.271 0.000 1.186 254 A CA 2.102 54.479 52.037 0.568 0.000 0.616 254 A CB -1.116 18.208 19.000 0.539 0.000 0.823 254 A HN 0.582 nan 8.150 nan 0.000 0.442 255 S N -0.308 115.513 115.700 0.202 0.000 2.365 255 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 255 S C 1.973 176.707 174.600 0.224 0.000 1.039 255 S CA 1.721 60.025 58.200 0.173 0.000 1.033 255 S CB -0.575 62.816 63.200 0.320 0.000 0.887 255 S HN 0.473 nan 8.310 nan 0.000 0.447 256 L N 0.662 121.993 121.223 0.180 0.000 2.043 256 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 256 L C 2.808 179.857 176.870 0.298 0.000 1.075 256 L CA 1.401 56.329 54.840 0.147 0.000 0.752 256 L CB -1.098 40.869 42.059 -0.153 0.000 0.891 256 L HN 0.528 nan 8.230 nan 0.000 0.432 257 G N -0.442 108.579 108.800 0.368 0.000 2.422 257 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 257 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 257 G C 1.449 176.667 174.900 0.530 0.000 1.146 257 G CA 0.215 45.571 45.100 0.428 0.000 0.769 257 G HN 0.123 nan 8.290 nan 0.000 0.547 258 L N 0.427 121.833 121.223 0.306 0.000 2.201 258 L HA 0.176 4.516 4.340 -0.000 0.000 0.212 258 L C 2.815 179.760 176.870 0.126 0.000 1.105 258 L CA 0.744 55.600 54.840 0.027 0.000 0.775 258 L CB -0.910 40.822 42.059 -0.544 0.000 0.913 258 L HN 0.214 nan 8.230 nan 0.000 0.440 259 L N -1.188 120.167 121.223 0.220 0.000 2.083 259 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 259 L C 2.550 179.447 176.870 0.044 0.000 1.083 259 L CA 0.932 55.873 54.840 0.169 0.000 0.752 259 L CB -0.379 41.768 42.059 0.147 0.000 0.899 259 L HN 0.295 nan 8.230 nan 0.000 0.433 260 Q N -0.636 119.161 119.800 -0.005 0.000 2.187 260 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 260 Q C 0.134 175.769 176.000 -0.609 0.000 0.957 260 Q CA 1.078 56.672 55.803 -0.348 0.000 0.857 260 Q CB 0.168 28.615 28.738 -0.485 0.000 0.929 260 Q HN 0.381 nan 8.270 nan 0.000 0.453 261 F N 1.101 121.108 119.950 0.095 0.000 2.531 261 F HA 0.284 4.811 4.527 -0.000 0.000 0.333 261 F C -1.651 174.144 175.800 -0.007 0.000 1.292 261 F CA -1.988 56.037 58.000 0.042 0.000 1.184 261 F CB 1.422 40.451 39.000 0.048 0.000 1.426 261 F HN -0.065 nan 8.300 nan 0.000 0.559 262 P HA -0.086 nan 4.420 nan 0.000 0.233 262 P C 1.857 179.278 177.300 0.202 0.000 1.167 262 P CA 0.975 64.169 63.100 0.157 0.000 0.770 262 P CB 0.627 32.433 31.700 0.177 0.000 0.837 263 I N -0.507 120.197 120.570 0.223 0.000 2.567 263 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 263 I C 1.860 177.930 176.117 -0.079 0.000 1.184 263 I CA 0.824 62.172 61.300 0.079 0.000 1.451 263 I CB -0.072 37.996 38.000 0.114 0.000 1.089 263 I HN -0.128 nan 8.210 nan 0.000 0.441 264 L N 0.055 121.212 121.223 -0.110 0.000 2.395 264 L HA -0.086 4.254 4.340 -0.000 0.000 0.218 264 L C 1.170 177.981 176.870 -0.098 0.000 1.130 264 L CA 0.613 55.336 54.840 -0.195 0.000 0.826 264 L CB -0.431 41.345 42.059 -0.472 0.000 0.941 264 L HN 0.219 nan 8.230 nan 0.000 0.451 265 N N 0.238 118.871 118.700 -0.111 0.000 2.380 265 N HA 0.247 4.987 4.740 -0.000 0.000 0.255 265 N C -0.094 175.407 175.510 -0.014 0.000 1.158 265 N CA -0.071 52.950 53.050 -0.049 0.000 0.878 265 N CB 0.398 38.811 38.487 -0.123 0.000 1.138 265 N HN 0.177 nan 8.380 nan 0.000 0.509 266 A N -1.029 121.741 122.820 -0.084 0.000 2.284 266 A HA 0.829 5.149 4.320 -0.000 0.000 0.317 266 A C -0.170 177.342 177.584 -0.119 0.000 1.120 266 A CA -0.499 51.436 52.037 -0.170 0.000 0.900 266 A CB 1.117 19.854 19.000 -0.437 0.000 1.319 266 A HN 0.214 nan 8.150 nan 0.000 0.494 267 S N -1.994 113.625 115.700 -0.135 0.000 2.627 267 S HA 0.691 5.161 4.470 -0.000 0.000 0.283 267 S C -1.457 173.083 174.600 -0.101 0.000 1.127 267 S CA -0.378 57.770 58.200 -0.087 0.000 0.863 267 S CB 1.819 64.992 63.200 -0.045 0.000 1.121 267 S HN 0.826 nan 8.310 nan 0.000 0.479 268 V N 2.712 122.584 119.914 -0.071 0.000 2.760 268 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 268 V C -0.771 175.301 176.094 -0.037 0.000 1.077 268 V CA -0.803 61.459 62.300 -0.063 0.000 0.910 268 V CB 2.206 33.989 31.823 -0.066 0.000 1.008 268 V HN 1.062 nan 8.190 nan 0.000 0.424 269 D N 3.130 123.513 120.400 -0.028 0.000 2.315 269 D HA 0.103 4.743 4.640 -0.000 0.000 0.275 269 D C 1.084 177.377 176.300 -0.012 0.000 1.218 269 D CA -0.052 53.938 54.000 -0.016 0.000 1.040 269 D CB 0.408 41.202 40.800 -0.010 0.000 1.123 269 D HN 0.382 nan 8.370 nan 0.000 0.541 270 E N -0.456 119.740 120.200 -0.007 0.000 2.006 270 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 270 E C 0.477 177.075 176.600 -0.003 0.000 0.993 270 E CA 1.283 57.680 56.400 -0.004 0.000 0.808 270 E CB -0.543 29.155 29.700 -0.003 0.000 0.764 270 E HN 0.524 nan 8.360 nan 0.000 0.449 271 N N -0.850 117.848 118.700 -0.003 0.000 2.714 271 N HA 0.102 4.842 4.740 -0.000 0.000 0.298 271 N C -1.094 174.414 175.510 -0.003 0.000 1.298 271 N CA 0.118 53.167 53.050 -0.002 0.000 1.007 271 N CB -0.146 38.341 38.487 0.000 0.000 1.318 271 N HN 0.210 nan 8.380 nan 0.000 0.516 272 C N 1.163 120.459 119.300 -0.007 0.000 3.563 272 C HA -0.175 4.285 4.460 -0.000 0.000 0.284 272 C C 1.414 176.398 174.990 -0.009 0.000 1.356 272 C CA 0.576 59.587 59.018 -0.012 0.000 2.166 272 C CB -1.544 26.190 27.740 -0.011 0.000 1.399 272 C HN 0.592 nan 8.230 nan 0.000 0.583 273 Q N -0.238 119.558 119.800 -0.007 0.000 2.392 273 Q HA 0.159 4.499 4.340 -0.000 0.000 0.219 273 Q C 0.289 176.289 176.000 0.000 0.000 0.895 273 Q CA 0.625 56.427 55.803 -0.002 0.000 0.929 273 Q CB 0.260 28.999 28.738 0.001 0.000 1.077 273 Q HN 0.894 nan 8.270 nan 0.000 0.532 274 N N 0.373 119.070 118.700 -0.006 0.000 2.260 274 N HA 0.434 5.174 4.740 -0.000 0.000 0.293 274 N C -1.452 174.043 175.510 -0.025 0.000 1.058 274 N CA -0.383 52.666 53.050 -0.001 0.000 0.824 274 N CB 2.263 40.754 38.487 0.007 0.000 1.551 274 N HN -0.055 nan 8.380 nan 0.000 0.475 275 I N 1.193 121.744 120.570 -0.032 0.000 2.336 275 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 275 I C -0.193 175.871 176.117 -0.088 0.000 0.991 275 I CA -0.376 60.848 61.300 -0.127 0.000 1.227 275 I CB 1.378 39.234 38.000 -0.240 0.000 1.366 275 I HN 0.402 nan 8.210 nan 0.000 0.466 276 T N 5.819 120.307 114.554 -0.110 0.000 2.753 276 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 276 T C -0.527 174.125 174.700 -0.081 0.000 0.981 276 T CA -0.311 61.772 62.100 -0.029 0.000 0.956 276 T CB -0.064 68.804 68.868 -0.000 0.000 0.936 276 T HN 0.142 nan 8.240 nan 0.000 0.463 277 Y N 3.217 123.525 120.300 0.013 0.000 2.393 277 Y HA 0.264 4.813 4.550 -0.000 0.000 0.338 277 Y C 1.149 177.065 175.900 0.027 0.000 1.029 277 Y CA -0.398 57.713 58.100 0.018 0.000 1.239 277 Y CB 0.680 39.148 38.460 0.014 0.000 1.170 277 Y HN 0.234 nan 8.280 nan 0.000 0.515 278 K N 2.940 123.433 120.400 0.156 0.000 2.213 278 K HA 0.483 4.803 4.320 -0.000 0.000 0.270 278 K C 0.420 177.105 176.600 0.142 0.000 1.002 278 K CA -0.257 56.102 56.287 0.120 0.000 0.868 278 K CB 1.944 34.499 32.500 0.091 0.000 1.093 278 K HN 0.784 nan 8.250 nan 0.000 0.454 279 A N 2.876 125.757 122.820 0.102 0.000 1.873 279 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 279 A C 0.848 178.461 177.584 0.048 0.000 1.186 279 A CA 1.023 53.102 52.037 0.069 0.000 0.616 279 A CB -0.070 18.945 19.000 0.026 0.000 0.823 279 A HN 0.631 nan 8.150 nan 0.000 0.442 280 S N 0.464 116.197 115.700 0.055 0.000 2.549 280 S HA 0.205 4.675 4.470 -0.000 0.000 0.283 280 S C -0.361 174.348 174.600 0.183 0.000 1.320 280 S CA -0.189 58.035 58.200 0.040 0.000 1.058 280 S CB -0.093 63.138 63.200 0.052 0.000 0.882 280 S HN 0.554 nan 8.310 nan 0.000 0.498 281 H N 2.578 121.671 119.070 0.039 0.000 2.914 281 H HA 0.169 4.725 4.556 -0.000 0.000 0.264 281 H C -0.235 175.135 175.328 0.070 0.000 1.433 281 H CA -0.413 55.664 56.048 0.047 0.000 1.342 281 H CB -0.302 29.481 29.762 0.035 0.000 1.582 281 H HN 0.590 nan 8.280 nan 0.000 0.525 282 N N 4.711 123.530 118.700 0.198 0.000 2.767 282 N HA 0.171 4.911 4.740 -0.000 0.000 0.238 282 N C -0.505 175.111 175.510 0.176 0.000 1.083 282 N CA -0.297 52.845 53.050 0.152 0.000 0.964 282 N CB 0.937 39.491 38.487 0.112 0.000 1.252 282 N HN 0.419 nan 8.380 nan 0.000 0.512 283 I N 1.272 121.961 120.570 0.200 0.000 2.396 283 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 283 I C 1.299 177.529 176.117 0.188 0.000 1.056 283 I CA -0.539 60.914 61.300 0.255 0.000 1.365 283 I CB 0.709 38.895 38.000 0.311 0.000 1.407 283 I HN 0.366 nan 8.210 nan 0.000 0.509 284 G N 7.490 116.386 108.800 0.160 0.000 2.442 284 G HA2 0.432 4.392 3.960 -0.000 0.000 0.249 284 G HA3 0.432 4.392 3.960 -0.000 0.000 0.249 284 G C -0.258 174.702 174.900 0.099 0.000 1.263 284 G CA -0.416 44.745 45.100 0.102 0.000 0.846 284 G HN 0.434 nan 8.290 nan 0.000 0.555 285 I N 1.780 122.400 120.570 0.084 0.000 2.382 285 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 285 I C 0.660 176.811 176.117 0.056 0.000 1.007 285 I CA -1.372 59.977 61.300 0.082 0.000 1.142 285 I CB 0.766 38.819 38.000 0.088 0.000 1.289 285 I HN 0.523 nan 8.210 nan 0.000 0.453 286 A N 8.205 131.050 122.820 0.043 0.000 2.454 286 A HA 0.683 5.003 4.320 -0.000 0.000 0.260 286 A C -0.004 177.601 177.584 0.034 0.000 1.106 286 A CA -0.030 52.024 52.037 0.029 0.000 0.780 286 A CB 0.384 19.390 19.000 0.011 0.000 1.044 286 A HN 0.782 nan 8.150 nan 0.000 0.498 287 M N 1.825 121.444 119.600 0.033 0.000 2.572 287 M HA 0.346 4.826 4.480 -0.000 0.000 0.299 287 M C -1.412 174.906 176.300 0.030 0.000 1.205 287 M CA -0.623 54.697 55.300 0.033 0.000 0.876 287 M CB 2.490 35.110 32.600 0.033 0.000 1.728 287 M HN 0.588 nan 8.290 nan 0.000 0.458 288 D N 1.847 122.264 120.400 0.030 0.000 2.278 288 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 288 D C -0.561 175.757 176.300 0.030 0.000 1.052 288 D CA 0.061 54.080 54.000 0.032 0.000 0.834 288 D CB 2.031 42.850 40.800 0.032 0.000 1.194 288 D HN 0.673 nan 8.370 nan 0.000 0.481 289 T N -1.787 112.784 114.554 0.029 0.000 2.926 289 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 289 T C 0.833 175.553 174.700 0.034 0.000 1.054 289 T CA -0.759 61.355 62.100 0.022 0.000 1.015 289 T CB 1.573 70.445 68.868 0.006 0.000 1.167 289 T HN 0.138 nan 8.240 nan 0.000 0.526 290 E N -0.100 120.119 120.200 0.032 0.000 2.492 290 E HA -0.119 4.231 4.350 -0.000 0.000 0.204 290 E C 1.345 177.982 176.600 0.062 0.000 1.073 290 E CA 0.825 57.258 56.400 0.056 0.000 0.887 290 E CB -0.119 29.604 29.700 0.039 0.000 0.813 290 E HN 0.567 nan 8.360 nan 0.000 0.562 291 Q N -0.802 118.992 119.800 -0.009 0.000 2.171 291 Q HA 0.218 4.558 4.340 -0.000 0.000 0.218 291 Q C 0.352 176.261 176.000 -0.152 0.000 0.822 291 Q CA 0.106 55.813 55.803 -0.160 0.000 0.987 291 Q CB 1.482 30.126 28.738 -0.156 0.000 1.144 291 Q HN 0.264 nan 8.270 nan 0.000 0.494 292 G N 1.105 109.914 108.800 0.015 0.000 2.466 292 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.316 292 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.316 292 G C -1.344 173.582 174.900 0.045 0.000 1.270 292 G CA -0.878 44.259 45.100 0.061 0.000 0.982 292 G HN 0.106 nan 8.290 nan 0.000 0.506 293 L N 0.516 121.768 121.223 0.048 0.000 2.499 293 L HA 0.715 5.055 4.340 -0.000 0.000 0.273 293 L C 0.346 177.240 176.870 0.039 0.000 1.195 293 L CA 0.291 55.154 54.840 0.038 0.000 0.882 293 L CB 0.274 42.352 42.059 0.033 0.000 1.133 293 L HN 0.679 nan 8.230 nan 0.000 0.483 294 I N 4.976 125.567 120.570 0.036 0.000 2.607 294 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 294 I C -1.285 174.854 176.117 0.036 0.000 1.129 294 I CA -0.653 60.671 61.300 0.041 0.000 1.042 294 I CB 2.040 40.065 38.000 0.041 0.000 1.242 294 I HN 0.278 nan 8.210 nan 0.000 0.421 295 V N 8.237 128.173 119.914 0.038 0.000 2.315 295 V HA 0.353 4.473 4.120 -0.000 0.000 0.265 295 V C -2.247 173.872 176.094 0.042 0.000 1.019 295 V CA -1.138 61.185 62.300 0.037 0.000 0.824 295 V CB 0.659 32.499 31.823 0.029 0.000 1.072 295 V HN 0.543 nan 8.190 nan 0.000 0.448 296 P HA 0.443 nan 4.420 nan 0.000 0.278 296 P C -1.040 176.292 177.300 0.054 0.000 1.266 296 P CA -0.372 62.755 63.100 0.045 0.000 0.807 296 P CB 1.474 33.196 31.700 0.038 0.000 1.094 297 N N -1.594 117.141 118.700 0.057 0.000 2.321 297 N HA 0.431 5.171 4.740 -0.000 0.000 0.290 297 N C -1.378 174.172 175.510 0.067 0.000 1.212 297 N CA -1.037 52.058 53.050 0.074 0.000 0.767 297 N CB 1.076 39.614 38.487 0.085 0.000 1.494 297 N HN -0.031 nan 8.380 nan 0.000 0.479 298 V N 1.326 121.288 119.914 0.081 0.000 2.385 298 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 298 V C 0.158 176.297 176.094 0.076 0.000 1.043 298 V CA -0.718 61.622 62.300 0.067 0.000 0.906 298 V CB 0.457 32.322 31.823 0.069 0.000 0.995 298 V HN 0.579 nan 8.190 nan 0.000 0.467 299 K N 4.147 124.580 120.400 0.055 0.000 2.326 299 K HA 0.174 4.494 4.320 -0.000 0.000 0.275 299 K C 0.500 177.131 176.600 0.052 0.000 1.018 299 K CA -0.144 56.177 56.287 0.055 0.000 0.962 299 K CB 0.150 32.672 32.500 0.037 0.000 0.953 299 K HN 0.712 nan 8.250 nan 0.000 0.475 300 N N 1.012 119.746 118.700 0.057 0.000 2.688 300 N HA -0.166 4.574 4.740 -0.000 0.000 0.258 300 N C 0.766 176.295 175.510 0.031 0.000 1.016 300 N CA 0.412 53.476 53.050 0.023 0.000 0.747 300 N CB -1.386 37.101 38.487 -0.001 0.000 0.895 300 N HN 0.322 nan 8.380 nan 0.000 0.543 301 V N 0.489 120.456 119.914 0.087 0.000 2.594 301 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 301 V C 2.552 178.688 176.094 0.070 0.000 1.069 301 V CA 2.204 64.564 62.300 0.098 0.000 1.082 301 V CB -0.173 31.749 31.823 0.165 0.000 0.680 301 V HN 0.595 nan 8.190 nan 0.000 0.469 302 Q N 1.568 121.377 119.800 0.014 0.000 2.291 302 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 302 Q C 1.644 177.620 176.000 -0.041 0.000 0.976 302 Q CA 2.193 57.963 55.803 -0.056 0.000 0.875 302 Q CB -0.643 27.901 28.738 -0.322 0.000 0.927 302 Q HN 0.832 nan 8.270 nan 0.000 0.450 303 I N -2.345 118.207 120.570 -0.030 0.000 3.936 303 I HA 0.415 4.585 4.170 -0.000 0.000 0.330 303 I C -0.237 175.878 176.117 -0.004 0.000 1.509 303 I CA -0.797 60.491 61.300 -0.020 0.000 1.126 303 I CB 0.435 38.421 38.000 -0.025 0.000 1.115 303 I HN -0.186 nan 8.210 nan 0.000 0.424 304 R N 1.746 122.248 120.500 0.002 0.000 2.711 304 R HA 0.535 4.875 4.340 -0.000 0.000 0.284 304 R C -0.060 176.241 176.300 0.001 0.000 0.968 304 R CA -0.468 55.633 56.100 0.003 0.000 0.924 304 R CB 1.640 31.938 30.300 -0.004 0.000 1.162 304 R HN 0.333 nan 8.270 nan 0.000 0.465 305 S N 0.383 116.088 115.700 0.009 0.000 2.614 305 S HA 0.211 4.681 4.470 -0.000 0.000 0.265 305 S C 1.645 176.225 174.600 -0.035 0.000 1.303 305 S CA -0.711 57.493 58.200 0.006 0.000 1.000 305 S CB 0.699 63.934 63.200 0.057 0.000 0.935 305 S HN 0.577 nan 8.310 nan 0.000 0.551 306 I N 0.253 120.770 120.570 -0.088 0.000 2.185 306 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 306 I C 2.126 178.146 176.117 -0.162 0.000 1.088 306 I CA 1.844 63.010 61.300 -0.224 0.000 1.347 306 I CB -0.396 37.354 38.000 -0.417 0.000 1.041 306 I HN 0.779 nan 8.210 nan 0.000 0.415 307 F N 1.481 121.335 119.950 -0.160 0.000 2.186 307 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 307 F C 2.353 178.107 175.800 -0.078 0.000 1.090 307 F CA 1.737 59.670 58.000 -0.112 0.000 1.307 307 F CB -0.249 38.707 39.000 -0.074 0.000 1.019 307 F HN 0.045 nan 8.300 nan 0.000 0.489 308 E N 0.510 120.602 120.200 -0.181 0.000 2.072 308 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 308 E C 2.241 178.695 176.600 -0.244 0.000 0.985 308 E CA 1.752 58.008 56.400 -0.239 0.000 0.801 308 E CB -0.256 29.408 29.700 -0.060 0.000 0.750 308 E HN 0.478 nan 8.360 nan 0.000 0.452 309 I N 1.159 121.625 120.570 -0.175 0.000 2.163 309 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 309 I C 2.512 178.527 176.117 -0.170 0.000 1.085 309 I CA 1.106 62.329 61.300 -0.128 0.000 1.347 309 I CB -0.370 37.580 38.000 -0.084 0.000 1.044 309 I HN 0.099 nan 8.210 nan 0.000 0.408 310 A N 0.305 122.977 122.820 -0.247 0.000 1.892 310 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 310 A C 2.410 179.832 177.584 -0.271 0.000 1.188 310 A CA 2.744 54.636 52.037 -0.242 0.000 0.631 310 A CB -1.308 17.534 19.000 -0.263 0.000 0.822 310 A HN 0.410 nan 8.150 nan 0.000 0.447 311 T N -0.724 113.570 114.554 -0.433 0.000 2.720 311 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 311 T C 1.918 176.509 174.700 -0.182 0.000 1.037 311 T CA 1.895 63.785 62.100 -0.350 0.000 1.144 311 T CB -0.217 68.385 68.868 -0.443 0.000 0.864 311 T HN 0.660 nan 8.240 nan 0.000 0.444 312 E N 0.720 120.829 120.200 -0.151 0.000 2.152 312 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 312 E C 2.028 178.598 176.600 -0.050 0.000 0.983 312 E CA 0.661 57.013 56.400 -0.080 0.000 0.818 312 E CB -0.438 29.229 29.700 -0.056 0.000 0.758 312 E HN 0.461 nan 8.360 nan 0.000 0.467 313 L N 0.549 121.740 121.223 -0.052 0.000 2.017 313 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 313 L C 2.057 178.914 176.870 -0.021 0.000 1.073 313 L CA 1.292 56.120 54.840 -0.020 0.000 0.745 313 L CB -0.719 41.335 42.059 -0.009 0.000 0.894 313 L HN 0.157 nan 8.230 nan 0.000 0.432 314 N N 0.130 118.804 118.700 -0.044 0.000 2.036 314 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 314 N C 1.864 177.360 175.510 -0.023 0.000 1.037 314 N CA 1.319 54.351 53.050 -0.031 0.000 0.855 314 N CB -0.406 38.056 38.487 -0.042 0.000 1.033 314 N HN 0.250 nan 8.380 nan 0.000 0.423 315 R N 0.726 121.206 120.500 -0.033 0.000 2.083 315 R HA -0.019 4.321 4.340 -0.000 0.000 0.237 315 R C 2.133 178.427 176.300 -0.010 0.000 1.137 315 R CA 1.047 57.133 56.100 -0.023 0.000 0.951 315 R CB -0.320 29.962 30.300 -0.029 0.000 0.851 315 R HN 0.203 nan 8.270 nan 0.000 0.434 316 L N 0.543 121.762 121.223 -0.006 0.000 2.083 316 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 316 L C 2.906 179.782 176.870 0.009 0.000 1.083 316 L CA 1.337 56.181 54.840 0.006 0.000 0.752 316 L CB -0.666 41.401 42.059 0.015 0.000 0.899 316 L HN 0.404 nan 8.230 nan 0.000 0.433 317 Q N 1.018 120.824 119.800 0.009 0.000 2.002 317 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 317 Q C 2.199 178.205 176.000 0.009 0.000 0.988 317 Q CA 1.845 57.656 55.803 0.013 0.000 0.843 317 Q CB 0.043 28.791 28.738 0.016 0.000 0.908 317 Q HN 0.481 nan 8.270 nan 0.000 0.420 318 K N 0.088 120.490 120.400 0.004 0.000 2.020 318 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 318 K C 2.197 178.797 176.600 -0.000 0.000 1.050 318 K CA 1.264 57.552 56.287 0.002 0.000 0.929 318 K CB -0.208 32.291 32.500 -0.001 0.000 0.714 318 K HN 0.158 nan 8.250 nan 0.000 0.443 319 L N 0.788 122.010 121.223 -0.001 0.000 2.079 319 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 319 L C 2.457 179.326 176.870 -0.003 0.000 1.081 319 L CA 1.911 56.749 54.840 -0.003 0.000 0.752 319 L CB -1.701 40.357 42.059 -0.002 0.000 0.896 319 L HN 0.340 nan 8.230 nan 0.000 0.433 320 G N -1.231 107.571 108.800 0.003 0.000 2.480 320 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 320 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 320 G C 1.666 176.566 174.900 0.000 0.000 1.200 320 G CA 1.091 46.194 45.100 0.005 0.000 0.782 320 G HN 0.470 nan 8.290 nan 0.000 0.554 321 S N 1.246 116.948 115.700 0.003 0.000 2.400 321 S HA -0.039 4.431 4.470 -0.000 0.000 0.232 321 S C 2.471 177.067 174.600 -0.006 0.000 1.025 321 S CA 1.241 59.442 58.200 0.002 0.000 0.993 321 S CB -0.291 62.912 63.200 0.005 0.000 0.808 321 S HN 0.617 nan 8.310 nan 0.000 0.478 322 A N 0.363 123.178 122.820 -0.009 0.000 2.251 322 A HA 0.514 4.834 4.320 -0.000 0.000 0.209 322 A C 1.659 179.229 177.584 -0.025 0.000 1.187 322 A CA 0.653 52.681 52.037 -0.014 0.000 0.823 322 A CB -0.799 18.193 19.000 -0.012 0.000 0.846 322 A HN 0.977 nan 8.150 nan 0.000 0.486 323 G N -1.224 107.559 108.800 -0.028 0.000 2.160 323 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 323 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 323 G C 0.440 175.312 174.900 -0.046 0.000 1.008 323 G CA 0.521 45.593 45.100 -0.047 0.000 0.724 323 G HN 0.408 nan 8.290 nan 0.000 0.514 324 Q N -0.906 118.877 119.800 -0.028 0.000 2.179 324 Q HA 0.308 4.648 4.340 -0.000 0.000 0.213 324 Q C 0.987 176.980 176.000 -0.013 0.000 0.833 324 Q CA -0.301 55.488 55.803 -0.023 0.000 0.990 324 Q CB 0.404 29.131 28.738 -0.018 0.000 1.132 324 Q HN 0.443 nan 8.270 nan 0.000 0.493 325 L N 2.047 123.265 121.223 -0.008 0.000 2.490 325 L HA 0.036 4.376 4.340 -0.000 0.000 0.274 325 L C 1.085 177.960 176.870 0.008 0.000 1.201 325 L CA 0.526 55.368 54.840 0.004 0.000 0.869 325 L CB 0.325 42.392 42.059 0.013 0.000 1.123 325 L HN 0.123 nan 8.230 nan 0.000 0.484 326 S N 0.864 116.572 115.700 0.012 0.000 2.645 326 S HA 0.196 4.666 4.470 -0.000 0.000 0.266 326 S C 1.369 175.985 174.600 0.027 0.000 1.258 326 S CA 0.038 58.247 58.200 0.016 0.000 0.990 326 S CB 0.700 63.908 63.200 0.013 0.000 0.967 326 S HN 0.765 nan 8.310 nan 0.000 0.556 327 T N -0.414 114.158 114.554 0.030 0.000 2.915 327 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 327 T C 1.362 176.082 174.700 0.032 0.000 1.071 327 T CA 1.279 63.402 62.100 0.038 0.000 1.132 327 T CB -0.811 68.081 68.868 0.041 0.000 0.878 327 T HN 0.554 nan 8.240 nan 0.000 0.479 328 N N 2.013 120.729 118.700 0.026 0.000 2.166 328 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 328 N C 1.515 177.041 175.510 0.028 0.000 1.019 328 N CA 1.520 54.585 53.050 0.025 0.000 0.856 328 N CB -0.496 38.003 38.487 0.020 0.000 0.993 328 N HN 0.532 nan 8.380 nan 0.000 0.426 329 D N 0.258 120.674 120.400 0.027 0.000 2.218 329 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 329 D C 1.732 178.054 176.300 0.036 0.000 0.976 329 D CA 0.462 54.479 54.000 0.029 0.000 0.853 329 D CB 0.084 40.899 40.800 0.024 0.000 0.939 329 D HN 0.129 nan 8.370 nan 0.000 0.481 330 L N 0.678 121.924 121.223 0.038 0.000 2.249 330 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 330 L C 1.323 178.217 176.870 0.040 0.000 1.090 330 L CA 0.557 55.422 54.840 0.042 0.000 0.802 330 L CB -0.463 41.625 42.059 0.049 0.000 0.947 330 L HN 0.065 nan 8.230 nan 0.000 0.453 331 I N -4.343 116.250 120.570 0.037 0.000 3.210 331 I HA 0.606 4.776 4.170 -0.000 0.000 0.316 331 I C 1.346 177.487 176.117 0.039 0.000 1.067 331 I CA -0.078 61.242 61.300 0.034 0.000 1.047 331 I CB 0.808 38.826 38.000 0.029 0.000 1.352 331 I HN 0.255 nan 8.210 nan 0.000 0.565 332 G N 1.400 110.223 108.800 0.038 0.000 2.179 332 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 332 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 332 G C 0.625 175.560 174.900 0.058 0.000 0.977 332 G CA 0.041 45.168 45.100 0.044 0.000 0.641 332 G HN 1.365 nan 8.290 nan 0.000 0.533 333 G N -0.210 108.626 108.800 0.059 0.000 2.414 333 G HA2 0.484 4.444 3.960 -0.000 0.000 0.236 333 G HA3 0.484 4.444 3.960 -0.000 0.000 0.236 333 G C 1.084 176.036 174.900 0.087 0.000 1.293 333 G CA 1.212 46.358 45.100 0.078 0.000 0.869 333 G HN 1.337 nan 8.290 nan 0.000 0.556 334 T N -1.379 113.251 114.554 0.127 0.000 2.959 334 T HA 0.397 4.747 4.350 -0.000 0.000 0.254 334 T C 0.013 174.836 174.700 0.206 0.000 1.003 334 T CA -0.062 62.118 62.100 0.134 0.000 0.950 334 T CB 0.199 69.148 68.868 0.134 0.000 1.090 334 T HN 0.563 nan 8.240 nan 0.000 0.503 335 F N 0.946 120.901 119.950 0.010 0.000 2.708 335 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 335 F C -1.940 173.885 175.800 0.042 0.000 1.120 335 F CA -0.419 57.583 58.000 0.002 0.000 0.978 335 F CB 1.657 40.644 39.000 -0.022 0.000 1.283 335 F HN -0.063 nan 8.300 nan 0.000 0.439 336 T N 5.787 120.120 114.554 -0.368 0.000 2.886 336 T HA 0.698 5.048 4.350 -0.000 0.000 0.292 336 T C -1.104 173.434 174.700 -0.269 0.000 1.012 336 T CA -0.588 61.401 62.100 -0.185 0.000 0.982 336 T CB 1.737 70.522 68.868 -0.140 0.000 1.018 336 T HN 0.509 nan 8.240 nan 0.000 0.451 337 L N 1.828 123.036 121.223 -0.025 0.000 2.342 337 L HA 0.807 5.147 4.340 -0.000 0.000 0.271 337 L C -0.056 176.819 176.870 0.009 0.000 1.008 337 L CA -0.873 53.967 54.840 0.001 0.000 0.818 337 L CB 2.137 44.300 42.059 0.173 0.000 1.296 337 L HN 0.621 nan 8.230 nan 0.000 0.427 338 S N 1.360 117.043 115.700 -0.028 0.000 2.779 338 S HA 0.295 4.765 4.470 -0.000 0.000 0.293 338 S C -0.771 173.832 174.600 0.005 0.000 1.150 338 S CA -0.712 57.483 58.200 -0.009 0.000 1.057 338 S CB 0.815 63.989 63.200 -0.044 0.000 1.021 338 S HN 0.588 nan 8.310 nan 0.000 0.485 339 N N 5.538 124.274 118.700 0.060 0.000 2.968 339 N HA 0.145 4.885 4.740 -0.000 0.000 0.271 339 N C 1.383 176.923 175.510 0.049 0.000 1.174 339 N CA -0.527 52.576 53.050 0.089 0.000 1.096 339 N CB -0.163 38.424 38.487 0.167 0.000 1.403 339 N HN 0.836 nan 8.380 nan 0.000 0.522 340 I N -0.946 119.627 120.570 0.005 0.000 2.676 340 I HA 0.113 4.283 4.170 -0.000 0.000 0.259 340 I C 1.372 177.488 176.117 -0.002 0.000 1.194 340 I CA 0.854 62.151 61.300 -0.005 0.000 1.473 340 I CB -0.518 37.465 38.000 -0.030 0.000 1.096 340 I HN 0.261 nan 8.210 nan 0.000 0.443 341 G N 1.570 110.370 108.800 0.000 0.000 2.625 341 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 341 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 341 G C 1.711 176.628 174.900 0.029 0.000 1.132 341 G CA 0.828 45.926 45.100 -0.002 0.000 0.782 341 G HN 0.633 nan 8.290 nan 0.000 0.538 342 S N -0.159 115.574 115.700 0.055 0.000 2.442 342 S HA 0.037 4.507 4.470 -0.000 0.000 0.236 342 S C 2.049 176.671 174.600 0.036 0.000 1.007 342 S CA 0.881 59.118 58.200 0.061 0.000 0.965 342 S CB -0.156 63.089 63.200 0.075 0.000 0.773 342 S HN 0.379 nan 8.310 nan 0.000 0.504 343 I N 0.194 120.777 120.570 0.021 0.000 3.136 343 I HA 0.434 4.604 4.170 -0.000 0.000 0.262 343 I C 1.407 177.523 176.117 -0.001 0.000 1.132 343 I CA 0.497 61.804 61.300 0.011 0.000 1.450 343 I CB 0.517 38.523 38.000 0.009 0.000 1.315 343 I HN 0.534 nan 8.210 nan 0.000 0.460 344 G N -0.477 108.316 108.800 -0.011 0.000 2.340 344 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 344 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 344 G C -0.915 173.960 174.900 -0.041 0.000 1.291 344 G CA -0.039 45.046 45.100 -0.025 0.000 0.841 344 G HN 0.552 nan 8.290 nan 0.000 0.500 345 G N -2.476 106.291 108.800 -0.055 0.000 2.587 345 G HA2 0.484 4.444 3.960 -0.000 0.000 0.686 345 G HA3 0.484 4.444 3.960 -0.000 0.000 0.686 345 G C 0.405 175.234 174.900 -0.118 0.000 1.236 345 G CA 0.671 45.729 45.100 -0.070 0.000 0.820 345 G HN 2.136 nan 8.290 nan 0.000 0.645 346 T N -2.014 112.451 114.554 -0.148 0.000 3.571 346 T HA 0.503 4.853 4.350 -0.000 0.000 0.217 346 T C 0.910 175.373 174.700 -0.394 0.000 0.925 346 T CA 0.861 62.782 62.100 -0.298 0.000 1.376 346 T CB 0.236 68.930 68.868 -0.291 0.000 1.375 346 T HN 0.779 nan 8.240 nan 0.000 0.404 347 Y N 1.830 122.077 120.300 -0.088 0.000 2.458 347 Y HA 0.785 5.335 4.550 -0.000 0.000 0.322 347 Y C 0.540 176.379 175.900 -0.101 0.000 1.259 347 Y CA -0.654 57.381 58.100 -0.107 0.000 1.302 347 Y CB 1.344 39.743 38.460 -0.103 0.000 1.314 347 Y HN 0.829 nan 8.280 nan 0.000 0.509 348 A N 1.236 124.107 122.820 0.084 0.000 2.610 348 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 348 A C -1.586 175.986 177.584 -0.020 0.000 1.086 348 A CA -0.967 51.070 52.037 0.000 0.000 0.677 348 A CB 1.942 20.916 19.000 -0.044 0.000 1.278 348 A HN 0.489 nan 8.150 nan 0.000 0.414 349 K N 2.150 122.531 120.400 -0.031 0.000 2.540 349 K HA 0.371 4.691 4.320 -0.000 0.000 0.218 349 K C -2.616 173.969 176.600 -0.025 0.000 1.017 349 K CA -1.462 54.806 56.287 -0.032 0.000 1.029 349 K CB 0.787 33.261 32.500 -0.043 0.000 1.348 349 K HN 0.630 nan 8.250 nan 0.000 0.508 350 P HA 0.141 nan 4.420 nan 0.000 0.274 350 P C -0.388 176.942 177.300 0.051 0.000 1.237 350 P CA -0.545 62.547 63.100 -0.013 0.000 0.793 350 P CB 1.094 32.764 31.700 -0.050 0.000 0.977 351 V N 2.901 122.844 119.914 0.048 0.000 2.394 351 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 351 V C 0.884 177.072 176.094 0.157 0.000 1.031 351 V CA -0.735 61.645 62.300 0.134 0.000 0.881 351 V CB 0.919 32.761 31.823 0.030 0.000 0.982 351 V HN 0.395 nan 8.190 nan 0.000 0.451 352 I N 5.348 126.085 120.570 0.279 0.000 2.634 352 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 352 I C -0.199 175.934 176.117 0.027 0.000 1.124 352 I CA 0.088 61.399 61.300 0.018 0.000 1.417 352 I CB 0.566 38.456 38.000 -0.183 0.000 1.396 352 I HN 0.387 nan 8.210 nan 0.000 0.571 353 L N 8.121 129.332 121.223 -0.020 0.000 2.262 353 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 353 L C -2.281 174.582 176.870 -0.012 0.000 1.035 353 L CA -1.992 52.846 54.840 -0.005 0.000 0.820 353 L CB 0.550 42.603 42.059 -0.009 0.000 1.204 353 L HN 0.292 nan 8.230 nan 0.000 0.424 354 P HA 0.055 nan 4.420 nan 0.000 0.267 354 P C -1.940 175.356 177.300 -0.006 0.000 1.200 354 P CA -0.865 62.231 63.100 -0.008 0.000 0.772 354 P CB 0.025 31.725 31.700 0.001 0.000 0.855 355 P HA 0.106 nan 4.420 nan 0.000 0.257 355 P C -0.041 177.245 177.300 -0.024 0.000 1.325 355 P CA 0.209 63.300 63.100 -0.016 0.000 0.850 355 P CB 0.441 32.134 31.700 -0.012 0.000 1.324 356 E N 0.142 120.329 120.200 -0.021 0.000 2.428 356 E HA 0.069 4.419 4.350 -0.000 0.000 0.257 356 E C 1.082 177.648 176.600 -0.057 0.000 1.197 356 E CA 0.087 56.471 56.400 -0.026 0.000 0.974 356 E CB 0.840 30.525 29.700 -0.025 0.000 0.976 356 E HN -0.031 nan 8.360 nan 0.000 0.463 357 V N -2.852 117.025 119.914 -0.062 0.000 3.432 357 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 357 V C 0.035 176.059 176.094 -0.117 0.000 1.464 357 V CA 0.354 62.596 62.300 -0.096 0.000 1.046 357 V CB 0.274 32.036 31.823 -0.100 0.000 0.887 357 V HN 0.546 nan 8.190 nan 0.000 0.441 358 A N 0.180 122.925 122.820 -0.125 0.000 2.609 358 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 358 A C -1.494 175.867 177.584 -0.371 0.000 1.096 358 A CA -0.430 51.502 52.037 -0.176 0.000 0.684 358 A CB 2.293 21.236 19.000 -0.094 0.000 1.282 358 A HN 0.758 nan 8.150 nan 0.000 0.412 359 I N -0.180 120.219 120.570 -0.285 0.000 2.841 359 I HA 0.729 4.899 4.170 -0.000 0.000 0.298 359 I C -0.321 175.712 176.117 -0.141 0.000 1.304 359 I CA -0.412 60.686 61.300 -0.336 0.000 1.019 359 I CB 2.288 40.172 38.000 -0.193 0.000 1.282 359 I HN 1.025 nan 8.210 nan 0.000 0.432 360 G N 4.697 113.339 108.800 -0.262 0.000 2.542 360 G HA2 0.801 4.761 3.960 -0.000 0.000 0.311 360 G HA3 0.801 4.761 3.960 -0.000 0.000 0.311 360 G C -1.704 172.889 174.900 -0.512 0.000 1.298 360 G CA -0.518 44.226 45.100 -0.592 0.000 0.973 360 G HN 0.832 nan 8.290 nan 0.000 0.487 361 A N 1.456 123.970 122.820 -0.510 0.000 2.342 361 A HA 0.832 5.152 4.320 -0.000 0.000 0.323 361 A C -0.629 176.753 177.584 -0.337 0.000 1.125 361 A CA -0.579 51.271 52.037 -0.312 0.000 0.785 361 A CB 1.107 19.994 19.000 -0.188 0.000 1.221 361 A HN 0.698 nan 8.150 nan 0.000 0.463 362 L N 2.447 123.537 121.223 -0.222 0.000 2.313 362 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 362 L C 0.937 177.727 176.870 -0.133 0.000 1.013 362 L CA -0.502 54.215 54.840 -0.204 0.000 0.816 362 L CB 1.736 43.701 42.059 -0.155 0.000 1.236 362 L HN 0.826 nan 8.230 nan 0.000 0.419 363 G N 1.158 109.856 108.800 -0.170 0.000 2.532 363 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 363 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 363 G C -0.409 174.421 174.900 -0.116 0.000 1.349 363 G CA -0.465 44.542 45.100 -0.154 0.000 1.038 363 G HN 0.449 nan 8.290 nan 0.000 0.518 364 T N 0.929 115.415 114.554 -0.114 0.000 2.834 364 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 364 T C 0.700 175.326 174.700 -0.123 0.000 0.966 364 T CA 0.224 62.269 62.100 -0.092 0.000 1.141 364 T CB 0.333 69.155 68.868 -0.077 0.000 0.905 364 T HN 0.237 nan 8.240 nan 0.000 0.535 365 I N 3.736 124.225 120.570 -0.136 0.000 2.598 365 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 365 I C 0.655 176.697 176.117 -0.125 0.000 1.140 365 I CA 0.361 61.558 61.300 -0.172 0.000 1.420 365 I CB 0.244 38.076 38.000 -0.279 0.000 1.387 365 I HN 0.403 nan 8.210 nan 0.000 0.553 366 K N 4.598 124.929 120.400 -0.115 0.000 2.498 366 K HA 0.664 4.984 4.320 -0.000 0.000 0.254 366 K C -1.081 175.471 176.600 -0.081 0.000 0.933 366 K CA -0.773 55.461 56.287 -0.088 0.000 0.806 366 K CB 2.102 34.549 32.500 -0.089 0.000 1.301 366 K HN 0.651 nan 8.250 nan 0.000 0.432 367 A N 4.935 127.716 122.820 -0.064 0.000 2.395 367 A HA 0.432 4.752 4.320 -0.000 0.000 0.286 367 A C -0.690 176.858 177.584 -0.061 0.000 1.193 367 A CA -0.179 51.823 52.037 -0.058 0.000 0.852 367 A CB -0.405 18.568 19.000 -0.046 0.000 1.118 367 A HN 0.583 nan 8.150 nan 0.000 0.524 368 L N 3.421 124.603 121.223 -0.068 0.000 2.341 368 L HA 0.500 4.840 4.340 -0.000 0.000 0.267 368 L C -2.499 174.319 176.870 -0.087 0.000 1.009 368 L CA -2.515 52.280 54.840 -0.075 0.000 0.819 368 L CB 2.400 44.412 42.059 -0.077 0.000 1.323 368 L HN 0.353 nan 8.230 nan 0.000 0.425 369 P HA 0.297 nan 4.420 nan 0.000 0.276 369 P C -1.136 176.041 177.300 -0.205 0.000 1.253 369 P CA -0.283 62.730 63.100 -0.145 0.000 0.766 369 P CB 0.648 32.255 31.700 -0.155 0.000 0.845 370 R N 2.460 122.836 120.500 -0.206 0.000 2.698 370 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 370 R C -0.621 175.569 176.300 -0.182 0.000 1.001 370 R CA -0.847 55.126 56.100 -0.212 0.000 0.896 370 R CB 1.135 31.383 30.300 -0.086 0.000 1.218 370 R HN 0.287 nan 8.270 nan 0.000 0.462 371 F N 2.245 122.192 119.950 -0.004 0.000 2.443 371 F HA 0.111 4.638 4.527 -0.000 0.000 0.353 371 F C 1.443 177.241 175.800 -0.004 0.000 1.101 371 F CA -0.283 57.715 58.000 -0.003 0.000 1.226 371 F CB 0.405 39.405 39.000 0.000 0.000 1.140 371 F HN 0.492 nan 8.300 nan 0.000 0.557 372 N N 1.176 120.007 118.700 0.218 0.000 2.495 372 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 372 N C 0.675 176.238 175.510 0.088 0.000 1.276 372 N CA -0.398 52.720 53.050 0.114 0.000 0.973 372 N CB 0.079 38.609 38.487 0.073 0.000 1.143 372 N HN 0.613 nan 8.380 nan 0.000 0.589 373 E N -0.531 119.698 120.200 0.050 0.000 2.085 373 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 373 E C 1.020 177.626 176.600 0.010 0.000 0.994 373 E CA 1.416 57.832 56.400 0.027 0.000 0.801 373 E CB -0.066 29.646 29.700 0.021 0.000 0.743 373 E HN 0.491 nan 8.360 nan 0.000 0.453 374 K N -0.675 119.735 120.400 0.016 0.000 2.442 374 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 374 K C 1.061 177.650 176.600 -0.017 0.000 1.044 374 K CA 0.796 57.086 56.287 0.004 0.000 0.948 374 K CB -0.141 32.368 32.500 0.015 0.000 0.762 374 K HN 0.277 nan 8.250 nan 0.000 0.472 375 G N 0.948 109.736 108.800 -0.021 0.000 2.160 375 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 375 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 375 G C -0.679 174.243 174.900 0.037 0.000 1.022 375 G CA -0.070 44.954 45.100 -0.127 0.000 0.741 375 G HN 0.381 nan 8.290 nan 0.000 0.508 376 E N -0.816 119.492 120.200 0.179 0.000 2.214 376 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 376 E C 0.291 177.074 176.600 0.305 0.000 0.977 376 E CA -0.981 55.548 56.400 0.215 0.000 0.827 376 E CB 2.162 31.925 29.700 0.106 0.000 1.130 376 E HN 0.062 nan 8.360 nan 0.000 0.394 377 V N 3.417 123.453 119.914 0.203 0.000 2.397 377 V HA 0.014 4.134 4.120 -0.000 0.000 0.262 377 V C -0.172 175.920 176.094 -0.003 0.000 1.047 377 V CA -0.150 62.158 62.300 0.014 0.000 1.003 377 V CB -0.561 31.237 31.823 -0.042 0.000 1.037 377 V HN 0.762 nan 8.190 nan 0.000 0.480 378 C N 4.674 123.960 119.300 -0.023 0.000 2.486 378 C HA 0.461 4.921 4.460 -0.000 0.000 0.348 378 C C 0.523 175.483 174.990 -0.050 0.000 1.203 378 C CA -1.300 57.705 59.018 -0.022 0.000 1.911 378 C CB 1.457 29.196 27.740 -0.001 0.000 2.340 378 C HN 0.799 nan 8.230 nan 0.000 0.511 379 K N 1.358 121.735 120.400 -0.038 0.000 2.339 379 K HA 0.527 4.847 4.320 -0.000 0.000 0.286 379 K C -0.436 176.139 176.600 -0.041 0.000 1.050 379 K CA 0.152 56.413 56.287 -0.043 0.000 0.956 379 K CB 0.396 32.876 32.500 -0.033 0.000 0.990 379 K HN 0.870 nan 8.250 nan 0.000 0.475 380 A N 4.213 127.003 122.820 -0.051 0.000 2.386 380 A HA 0.326 4.646 4.320 -0.000 0.000 0.311 380 A C -1.200 176.349 177.584 -0.059 0.000 1.068 380 A CA -0.855 51.152 52.037 -0.050 0.000 0.743 380 A CB 1.474 20.445 19.000 -0.049 0.000 1.258 380 A HN 0.638 nan 8.150 nan 0.000 0.429 381 Q N 2.047 121.810 119.800 -0.061 0.000 2.349 381 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 381 Q C -0.712 175.232 176.000 -0.093 0.000 0.980 381 Q CA 0.037 55.793 55.803 -0.079 0.000 0.924 381 Q CB 1.083 29.773 28.738 -0.079 0.000 1.209 381 Q HN 0.569 nan 8.270 nan 0.000 0.445 382 I N 2.960 123.470 120.570 -0.100 0.000 2.404 382 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 382 I C -0.038 176.001 176.117 -0.130 0.000 0.992 382 I CA -0.559 60.680 61.300 -0.101 0.000 1.149 382 I CB 1.598 39.546 38.000 -0.087 0.000 1.315 382 I HN 0.484 nan 8.210 nan 0.000 0.446 383 M N 5.991 125.512 119.600 -0.132 0.000 2.395 383 M HA 0.424 4.904 4.480 -0.000 0.000 0.307 383 M C -1.186 175.007 176.300 -0.178 0.000 1.091 383 M CA -0.495 54.709 55.300 -0.160 0.000 0.919 383 M CB 2.253 34.761 32.600 -0.153 0.000 1.662 383 M HN 0.520 nan 8.290 nan 0.000 0.440 384 N N 1.646 120.181 118.700 -0.275 0.000 2.508 384 N HA 0.617 5.357 4.740 -0.000 0.000 0.285 384 N C -1.418 173.937 175.510 -0.259 0.000 1.144 384 N CA -0.659 52.176 53.050 -0.358 0.000 0.978 384 N CB 2.439 40.397 38.487 -0.881 0.000 1.180 384 N HN 0.360 nan 8.380 nan 0.000 0.484 385 V N 0.344 120.156 119.914 -0.170 0.000 2.841 385 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 385 V C -1.301 174.623 176.094 -0.284 0.000 1.090 385 V CA -0.315 61.805 62.300 -0.300 0.000 0.930 385 V CB 1.976 33.615 31.823 -0.306 0.000 1.014 385 V HN 0.723 nan 8.190 nan 0.000 0.425 386 S N 5.597 121.030 115.700 -0.444 0.000 2.647 386 S HA 0.607 5.077 4.470 -0.000 0.000 0.300 386 S C -1.492 172.851 174.600 -0.428 0.000 1.129 386 S CA -0.420 57.618 58.200 -0.271 0.000 1.029 386 S CB 1.131 64.269 63.200 -0.103 0.000 1.007 386 S HN 0.725 nan 8.310 nan 0.000 0.484 387 W N 1.598 122.897 121.300 -0.001 0.000 2.551 387 W HA 0.625 5.285 4.660 -0.000 0.000 0.330 387 W C 0.233 176.733 176.519 -0.032 0.000 1.063 387 W CA -0.501 56.836 57.345 -0.013 0.000 1.222 387 W CB 1.348 30.859 29.460 0.086 0.000 1.349 387 W HN 0.415 nan 8.180 nan 0.000 0.536 388 S N 1.623 117.427 115.700 0.174 0.000 2.501 388 S HA 0.889 5.359 4.470 -0.000 0.000 0.301 388 S C -0.603 174.029 174.600 0.053 0.000 1.096 388 S CA -0.727 57.538 58.200 0.108 0.000 1.063 388 S CB 1.549 64.828 63.200 0.132 0.000 1.042 388 S HN 0.537 nan 8.310 nan 0.000 0.494 389 A N 1.445 124.293 122.820 0.046 0.000 2.539 389 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 389 A C -1.275 176.273 177.584 -0.060 0.000 1.073 389 A CA -0.731 51.291 52.037 -0.025 0.000 0.700 389 A CB 1.094 20.097 19.000 0.006 0.000 1.296 389 A HN 0.651 nan 8.150 nan 0.000 0.405 390 D N 0.698 121.024 120.400 -0.123 0.000 2.359 390 D HA 0.037 4.677 4.640 -0.000 0.000 0.250 390 D C 0.537 176.822 176.300 -0.026 0.000 1.264 390 D CA 0.278 54.222 54.000 -0.093 0.000 0.911 390 D CB 0.151 40.887 40.800 -0.107 0.000 1.056 390 D HN 0.558 nan 8.370 nan 0.000 0.499 391 H N 4.157 123.220 119.070 -0.012 0.000 2.563 391 H HA 0.084 4.640 4.556 -0.000 0.000 0.272 391 H C 1.388 176.685 175.328 -0.052 0.000 1.005 391 H CA 0.541 56.565 56.048 -0.041 0.000 1.171 391 H CB 0.438 30.185 29.762 -0.024 0.000 1.351 391 H HN 0.468 nan 8.280 nan 0.000 0.602 392 R N -0.045 120.515 120.500 0.099 0.000 2.120 392 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 392 R C 1.393 177.709 176.300 0.027 0.000 1.123 392 R CA 1.875 58.005 56.100 0.050 0.000 0.975 392 R CB 0.169 30.480 30.300 0.018 0.000 0.866 392 R HN 0.372 nan 8.270 nan 0.000 0.446 393 I N -4.576 115.989 120.570 -0.007 0.000 4.779 393 I HA 0.265 4.435 4.170 -0.000 0.000 0.339 393 I C -0.029 176.042 176.117 -0.076 0.000 1.293 393 I CA -0.098 61.180 61.300 -0.036 0.000 1.324 393 I CB 0.729 38.694 38.000 -0.059 0.000 1.424 393 I HN -0.219 nan 8.210 nan 0.000 0.489 394 I N 3.527 124.016 120.570 -0.135 0.000 2.354 394 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 394 I C -0.777 175.059 176.117 -0.467 0.000 0.989 394 I CA -0.656 60.505 61.300 -0.233 0.000 1.188 394 I CB 1.220 39.085 38.000 -0.226 0.000 1.342 394 I HN 0.193 nan 8.210 nan 0.000 0.457 395 D N 4.074 124.243 120.400 -0.386 0.000 2.385 395 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 395 D C 1.167 177.144 176.300 -0.539 0.000 1.053 395 D CA -0.763 52.954 54.000 -0.471 0.000 0.992 395 D CB 1.113 41.824 40.800 -0.148 0.000 1.145 395 D HN 0.511 nan 8.370 nan 0.000 0.523 396 G N -0.501 107.982 108.800 -0.529 0.000 2.422 396 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 396 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 396 G C 1.399 176.147 174.900 -0.254 0.000 1.146 396 G CA 1.083 45.926 45.100 -0.430 0.000 0.769 396 G HN 0.649 nan 8.290 nan 0.000 0.547 397 A N 0.418 123.122 122.820 -0.193 0.000 1.902 397 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 397 A C 2.539 179.985 177.584 -0.230 0.000 1.181 397 A CA 2.422 54.366 52.037 -0.154 0.000 0.623 397 A CB -0.912 18.045 19.000 -0.072 0.000 0.818 397 A HN 0.293 nan 8.150 nan 0.000 0.443 398 T N -0.258 114.151 114.554 -0.242 0.000 2.708 398 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 398 T C 1.871 176.273 174.700 -0.497 0.000 1.037 398 T CA 1.640 63.539 62.100 -0.334 0.000 1.146 398 T CB -0.464 68.282 68.868 -0.203 0.000 0.865 398 T HN 0.162 nan 8.240 nan 0.000 0.435 399 V N 1.170 120.833 119.914 -0.418 0.000 2.427 399 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 399 V C 2.707 178.448 176.094 -0.588 0.000 1.051 399 V CA 1.862 63.895 62.300 -0.445 0.000 1.048 399 V CB -0.744 30.924 31.823 -0.258 0.000 0.666 399 V HN 0.479 nan 8.190 nan 0.000 0.456 400 S N -0.398 114.880 115.700 -0.704 0.000 2.371 400 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 400 S C 2.188 176.563 174.600 -0.375 0.000 1.029 400 S CA 1.334 59.052 58.200 -0.804 0.000 0.978 400 S CB -0.176 62.671 63.200 -0.588 0.000 0.833 400 S HN 0.551 nan 8.310 nan 0.000 0.466 401 R N -0.593 119.676 120.500 -0.386 0.000 2.115 401 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 401 R C 2.079 178.080 176.300 -0.499 0.000 1.111 401 R CA 1.497 57.399 56.100 -0.331 0.000 0.976 401 R CB -0.477 29.675 30.300 -0.246 0.000 0.870 401 R HN 0.549 nan 8.270 nan 0.000 0.445 402 F N 0.999 120.352 119.950 -0.996 0.000 2.102 402 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 402 F C 2.510 178.135 175.800 -0.291 0.000 1.105 402 F CA 1.748 59.302 58.000 -0.744 0.000 1.239 402 F CB -0.527 38.000 39.000 -0.788 0.000 0.991 402 F HN -0.115 nan 8.300 nan 0.000 0.474 403 S N 0.409 115.911 115.700 -0.329 0.000 2.368 403 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 403 S C 1.960 176.635 174.600 0.125 0.000 1.030 403 S CA 1.709 59.857 58.200 -0.086 0.000 0.999 403 S CB -0.581 62.787 63.200 0.280 0.000 0.844 403 S HN 0.516 nan 8.310 nan 0.000 0.459 404 N N 1.332 120.071 118.700 0.066 0.000 2.120 404 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 404 N C 1.617 177.152 175.510 0.042 0.000 1.024 404 N CA 1.088 54.196 53.050 0.096 0.000 0.852 404 N CB -0.781 37.749 38.487 0.072 0.000 1.003 404 N HN 0.350 nan 8.380 nan 0.000 0.424 405 L N -0.255 120.959 121.223 -0.015 0.000 2.046 405 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 405 L C 2.107 178.935 176.870 -0.070 0.000 1.077 405 L CA 1.446 56.246 54.840 -0.066 0.000 0.747 405 L CB -0.912 41.183 42.059 0.061 0.000 0.896 405 L HN 0.297 nan 8.230 nan 0.000 0.432 406 W N 0.918 122.081 121.300 -0.227 0.000 2.358 406 W HA -0.253 4.407 4.660 -0.000 0.000 0.303 406 W C 2.676 179.246 176.519 0.084 0.000 1.208 406 W CA 2.491 59.791 57.345 -0.074 0.000 1.274 406 W CB -0.156 29.135 29.460 -0.282 0.000 1.138 406 W HN 0.203 nan 8.180 nan 0.000 0.515 407 K N -0.210 120.284 120.400 0.156 0.000 2.097 407 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 407 K C 2.312 178.863 176.600 -0.083 0.000 1.050 407 K CA 1.774 58.054 56.287 -0.011 0.000 0.938 407 K CB -0.630 31.976 32.500 0.176 0.000 0.718 407 K HN 0.096 nan 8.250 nan 0.000 0.442 408 S N -0.469 115.202 115.700 -0.048 0.000 2.382 408 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 408 S C 1.706 176.264 174.600 -0.070 0.000 1.027 408 S CA 0.874 59.042 58.200 -0.053 0.000 0.991 408 S CB -0.346 62.843 63.200 -0.018 0.000 0.823 408 S HN 0.441 nan 8.310 nan 0.000 0.469 409 Y N 1.631 121.949 120.300 0.030 0.000 2.242 409 Y HA 0.065 4.615 4.550 -0.000 0.000 0.291 409 Y C 2.054 177.898 175.900 -0.093 0.000 1.137 409 Y CA 0.818 58.929 58.100 0.020 0.000 1.181 409 Y CB -0.472 38.014 38.460 0.044 0.000 0.989 409 Y HN 0.251 nan 8.280 nan 0.000 0.527 410 L N -0.792 120.402 121.223 -0.048 0.000 2.162 410 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 410 L C 2.041 178.836 176.870 -0.125 0.000 1.086 410 L CA 1.048 55.822 54.840 -0.111 0.000 0.778 410 L CB -0.417 41.478 42.059 -0.274 0.000 0.928 410 L HN 0.162 nan 8.230 nan 0.000 0.446 411 E N 0.459 120.567 120.200 -0.153 0.000 2.152 411 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 411 E C 0.125 176.585 176.600 -0.234 0.000 0.983 411 E CA 0.591 56.896 56.400 -0.158 0.000 0.818 411 E CB 0.070 29.694 29.700 -0.127 0.000 0.758 411 E HN 0.526 nan 8.360 nan 0.000 0.467 412 N N 1.196 119.676 118.700 -0.367 0.000 2.844 412 N HA 0.135 4.875 4.740 -0.000 0.000 0.268 412 N C -2.405 172.873 175.510 -0.387 0.000 1.574 412 N CA -1.074 51.610 53.050 -0.610 0.000 0.838 412 N CB 1.421 38.981 38.487 -1.544 0.000 1.177 412 N HN -0.050 nan 8.380 nan 0.000 0.495 413 P HA -0.135 nan 4.420 nan 0.000 0.219 413 P C 1.465 178.818 177.300 0.087 0.000 1.146 413 P CA 0.944 64.052 63.100 0.014 0.000 0.808 413 P CB 0.388 32.093 31.700 0.009 0.000 0.779 414 A N -0.848 122.001 122.820 0.047 0.000 1.948 414 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 414 A C 1.864 179.645 177.584 0.327 0.000 1.177 414 A CA 1.579 53.707 52.037 0.151 0.000 0.636 414 A CB -1.760 17.322 19.000 0.137 0.000 0.815 414 A HN 0.069 nan 8.150 nan 0.000 0.449 415 F N -0.767 119.270 119.950 0.145 0.000 2.161 415 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 415 F C 2.396 178.365 175.800 0.281 0.000 1.089 415 F CA 0.933 59.058 58.000 0.209 0.000 1.282 415 F CB -0.997 38.132 39.000 0.215 0.000 1.010 415 F HN 0.199 nan 8.300 nan 0.000 0.485 416 M N -0.989 118.869 119.600 0.430 0.000 2.296 416 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 416 M C 2.272 178.638 176.300 0.110 0.000 1.064 416 M CA 0.922 56.314 55.300 0.153 0.000 1.109 416 M CB -0.236 32.409 32.600 0.073 0.000 1.396 416 M HN 0.130 nan 8.290 nan 0.000 0.430 417 L N 0.031 121.344 121.223 0.150 0.000 2.141 417 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 417 L C 2.218 179.146 176.870 0.097 0.000 1.094 417 L CA 0.955 55.860 54.840 0.108 0.000 0.763 417 L CB -0.308 41.818 42.059 0.113 0.000 0.908 417 L HN 0.384 nan 8.230 nan 0.000 0.437 418 L N -0.316 120.984 121.223 0.128 0.000 2.012 418 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 418 L C 1.440 178.350 176.870 0.066 0.000 1.073 418 L CA 1.862 56.759 54.840 0.095 0.000 0.748 418 L CB -0.203 41.916 42.059 0.100 0.000 0.891 418 L HN 0.392 nan 8.230 nan 0.000 0.431 419 D N -0.742 119.698 120.400 0.067 0.000 2.398 419 D HA 0.188 4.827 4.640 -0.000 0.000 0.210 419 D C 0.494 176.807 176.300 0.022 0.000 1.094 419 D CA -0.017 54.008 54.000 0.041 0.000 0.839 419 D CB 0.648 41.477 40.800 0.049 0.000 0.963 419 D HN 0.266 nan 8.370 nan 0.000 0.506 420 L N 1.817 123.052 121.223 0.020 0.000 2.395 420 L HA 0.247 4.587 4.340 -0.000 0.000 0.269 420 L C 0.798 177.676 176.870 0.013 0.000 1.133 420 L CA -0.063 54.783 54.840 0.010 0.000 0.812 420 L CB 0.840 42.904 42.059 0.009 0.000 1.125 420 L HN -0.133 nan 8.230 nan 0.000 0.452 421 K N 0.000 120.405 120.400 0.008 0.000 2.780 421 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 421 K CA 0.000 56.292 56.287 0.008 0.000 0.838 421 K CB 0.000 32.503 32.500 0.005 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543