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 2ii3_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 0.940 121.338 120.400 -0.003 0.000 2.557 189 K HA 0.255 4.575 4.320 0.000 0.000 0.261 189 K C -1.692 174.906 176.600 -0.004 0.000 0.932 189 K CA -0.684 55.601 56.287 -0.003 0.000 0.829 189 K CB 2.384 34.883 32.500 -0.003 0.000 1.358 189 K HN 0.081 nan 8.250 nan 0.000 0.430 190 D N 2.226 122.623 120.400 -0.005 0.000 2.390 190 D HA 0.078 4.718 4.640 0.000 0.000 0.249 190 D C 0.166 176.463 176.300 -0.005 0.000 1.144 190 D CA 0.217 54.214 54.000 -0.006 0.000 0.880 190 D CB 0.894 41.691 40.800 -0.006 0.000 1.182 190 D HN 0.146 nan 8.370 nan 0.000 0.451 191 R N 1.542 122.038 120.500 -0.006 0.000 2.295 191 R HA 0.284 4.624 4.340 0.000 0.000 0.324 191 R C -0.836 175.459 176.300 -0.008 0.000 0.968 191 R CA -0.438 55.658 56.100 -0.006 0.000 0.837 191 R CB 0.733 31.029 30.300 -0.005 0.000 1.133 191 R HN 0.277 nan 8.270 nan 0.000 0.450 192 T N 4.579 119.130 114.554 -0.006 0.000 2.799 192 T HA 0.246 4.596 4.350 0.000 0.000 0.286 192 T C -0.541 174.156 174.700 -0.006 0.000 0.973 192 T CA -0.527 61.569 62.100 -0.007 0.000 1.035 192 T CB 1.097 69.961 68.868 -0.006 0.000 0.932 192 T HN 0.657 nan 8.240 nan 0.000 0.469 193 E N 2.259 122.454 120.200 -0.007 0.000 2.356 193 E HA 0.594 4.944 4.350 0.000 0.000 0.275 193 E C -3.020 173.578 176.600 -0.003 0.000 0.904 193 E CA -2.315 54.082 56.400 -0.004 0.000 0.757 193 E CB 0.576 30.275 29.700 -0.003 0.000 1.232 193 E HN 0.220 nan 8.360 nan 0.000 0.442 194 P HA 0.030 nan 4.420 nan 0.000 0.264 194 P C -0.805 176.503 177.300 0.013 0.000 1.183 194 P CA -0.365 62.739 63.100 0.008 0.000 0.763 194 P CB 0.520 32.227 31.700 0.011 0.000 0.807 195 V N 4.285 124.207 119.914 0.013 0.000 2.439 195 V HA 0.125 4.245 4.120 0.000 0.000 0.271 195 V C 0.737 176.870 176.094 0.064 0.000 1.040 195 V CA 0.476 62.794 62.300 0.030 0.000 1.002 195 V CB -0.169 31.669 31.823 0.024 0.000 1.000 195 V HN 0.526 nan 8.190 nan 0.000 0.477 196 K N 2.594 123.064 120.400 0.117 0.000 2.349 196 K HA 0.773 5.093 4.320 0.000 0.000 0.243 196 K C 0.880 177.538 176.600 0.098 0.000 1.058 196 K CA -0.012 56.327 56.287 0.087 0.000 0.871 196 K CB 1.902 34.432 32.500 0.050 0.000 1.337 196 K HN 0.763 nan 8.250 nan 0.000 0.469 197 G N 0.893 109.693 108.800 0.000 0.000 2.611 197 G HA2 -0.365 3.595 3.960 0.000 0.000 0.301 197 G HA3 -0.365 3.595 3.960 0.000 0.000 0.301 197 G C 0.557 175.388 174.900 -0.115 0.000 1.233 197 G CA 0.709 45.766 45.100 -0.072 0.000 0.993 197 G HN 0.584 nan 8.290 nan 0.000 0.553 198 F N 1.271 121.134 119.950 -0.144 0.000 2.802 198 F HA 0.166 4.693 4.527 0.000 0.000 0.300 198 F C 2.486 178.178 175.800 -0.181 0.000 1.168 198 F CA 1.277 59.181 58.000 -0.161 0.000 1.433 198 F CB 0.046 38.949 39.000 -0.162 0.000 1.115 198 F HN 0.493 nan 8.300 nan 0.000 0.582 199 H N -0.803 118.363 119.070 0.160 0.000 2.495 199 H HA -0.090 4.466 4.556 0.000 0.000 0.287 199 H C 2.003 177.370 175.328 0.066 0.000 1.033 199 H CA 0.940 57.046 56.048 0.097 0.000 1.307 199 H CB 0.012 29.810 29.762 0.060 0.000 1.401 199 H HN 0.118 nan 8.280 nan 0.000 0.555 200 K N 0.554 121.030 120.400 0.127 0.000 2.113 200 K HA -0.172 4.148 4.320 0.000 0.000 0.208 200 K C 2.384 179.024 176.600 0.068 0.000 1.047 200 K CA 1.070 57.394 56.287 0.062 0.000 0.928 200 K CB -0.065 32.429 32.500 -0.010 0.000 0.716 200 K HN 0.302 nan 8.250 nan 0.000 0.446 201 A N 0.955 123.836 122.820 0.102 0.000 1.930 201 A HA -0.156 4.164 4.320 0.000 0.000 0.217 201 A C 2.071 179.713 177.584 0.097 0.000 1.175 201 A CA 1.359 53.464 52.037 0.113 0.000 0.627 201 A CB -0.383 18.738 19.000 0.202 0.000 0.815 201 A HN 0.298 nan 8.150 nan 0.000 0.443 202 M N -0.437 119.229 119.600 0.109 0.000 2.229 202 M HA -0.092 4.388 4.480 0.000 0.000 0.264 202 M C 1.837 178.175 176.300 0.064 0.000 1.063 202 M CA 1.332 56.683 55.300 0.085 0.000 1.114 202 M CB -0.135 32.524 32.600 0.098 0.000 1.387 202 M HN 0.224 nan 8.290 nan 0.000 0.420 203 V N 0.775 120.729 119.914 0.066 0.000 2.295 203 V HA -0.314 3.806 4.120 0.000 0.000 0.246 203 V C 2.292 178.407 176.094 0.036 0.000 1.049 203 V CA 2.272 64.599 62.300 0.044 0.000 1.024 203 V CB -0.873 30.975 31.823 0.041 0.000 0.648 203 V HN 0.536 nan 8.190 nan 0.000 0.447 204 K N -0.102 120.321 120.400 0.038 0.000 2.009 204 K HA -0.210 4.110 4.320 0.000 0.000 0.210 204 K C 2.199 178.819 176.600 0.033 0.000 1.049 204 K CA 2.227 58.533 56.287 0.031 0.000 0.929 204 K CB -0.475 32.043 32.500 0.030 0.000 0.714 204 K HN 0.484 nan 8.250 nan 0.000 0.440 205 T N 1.479 116.058 114.554 0.041 0.000 2.684 205 T HA -0.151 4.199 4.350 0.000 0.000 0.267 205 T C 1.826 176.548 174.700 0.038 0.000 1.036 205 T CA 1.595 63.719 62.100 0.040 0.000 1.148 205 T CB -0.070 68.824 68.868 0.044 0.000 0.863 205 T HN 0.206 nan 8.240 nan 0.000 0.436 206 M N 1.181 120.801 119.600 0.034 0.000 2.200 206 M HA 0.076 4.556 4.480 0.000 0.000 0.265 206 M C 2.638 178.952 176.300 0.023 0.000 1.066 206 M CA 0.963 56.279 55.300 0.027 0.000 1.127 206 M CB -1.403 31.207 32.600 0.017 0.000 1.379 206 M HN 0.137 nan 8.290 nan 0.000 0.420 207 S N 1.257 116.969 115.700 0.022 0.000 2.374 207 S HA -0.115 4.355 4.470 0.000 0.000 0.227 207 S C 2.036 176.652 174.600 0.026 0.000 1.037 207 S CA 1.508 59.720 58.200 0.019 0.000 1.024 207 S CB -0.345 62.865 63.200 0.017 0.000 0.861 207 S HN 0.584 nan 8.310 nan 0.000 0.456 208 A N 0.995 123.834 122.820 0.031 0.000 2.014 208 A HA 0.289 4.609 4.320 0.000 0.000 0.218 208 A C 2.225 179.839 177.584 0.050 0.000 1.163 208 A CA 1.321 53.378 52.037 0.034 0.000 0.652 208 A CB -0.719 18.299 19.000 0.030 0.000 0.808 208 A HN 0.500 nan 8.150 nan 0.000 0.449 209 A N -0.180 122.679 122.820 0.065 0.000 2.067 209 A HA 0.066 4.386 4.320 0.000 0.000 0.219 209 A C 1.930 179.600 177.584 0.143 0.000 1.158 209 A CA 0.978 53.089 52.037 0.123 0.000 0.661 209 A CB -0.552 18.534 19.000 0.142 0.000 0.801 209 A HN 0.477 nan 8.150 nan 0.000 0.452 210 L N -0.610 120.655 121.223 0.069 0.000 2.261 210 L HA -0.183 4.157 4.340 0.000 0.000 0.216 210 L C 1.907 178.818 176.870 0.069 0.000 1.114 210 L CA 1.035 55.906 54.840 0.051 0.000 0.777 210 L CB -0.312 41.761 42.059 0.023 0.000 0.910 210 L HN 0.292 nan 8.230 nan 0.000 0.440 211 K N 0.177 120.618 120.400 0.068 0.000 2.459 211 K HA 0.174 4.494 4.320 0.000 0.000 0.193 211 K C 0.577 177.218 176.600 0.067 0.000 1.030 211 K CA 0.453 56.772 56.287 0.053 0.000 1.026 211 K CB 0.230 32.752 32.500 0.036 0.000 0.809 211 K HN 0.320 nan 8.250 nan 0.000 0.504 212 I N 3.487 124.123 120.570 0.110 0.000 2.312 212 I HA 0.138 4.309 4.170 0.000 0.000 0.290 212 I C -2.395 173.839 176.117 0.194 0.000 1.008 212 I CA -2.464 58.892 61.300 0.094 0.000 1.226 212 I CB 1.283 39.286 38.000 0.006 0.000 1.371 212 I HN -0.302 nan 8.210 nan 0.000 0.468 213 P HA 0.096 nan 4.420 nan 0.000 0.268 213 P C -0.910 176.516 177.300 0.211 0.000 1.282 213 P CA -0.056 63.143 63.100 0.165 0.000 0.880 213 P CB -0.100 31.661 31.700 0.103 0.000 0.971 214 H N 2.692 121.828 119.070 0.110 0.000 2.690 214 H HA 0.321 4.877 4.556 0.000 0.000 0.314 214 H C -0.368 175.095 175.328 0.225 0.000 1.069 214 H CA 0.090 56.218 56.048 0.133 0.000 1.436 214 H CB -0.052 29.752 29.762 0.069 0.000 1.462 214 H HN 0.297 nan 8.280 nan 0.000 0.511 215 F N 2.548 122.608 119.950 0.183 0.000 2.443 215 F HA 0.611 5.138 4.527 0.000 0.000 0.335 215 F C 0.245 176.149 175.800 0.173 0.000 1.104 215 F CA -0.811 57.308 58.000 0.199 0.000 1.013 215 F CB 1.247 40.406 39.000 0.266 0.000 1.136 215 F HN 0.527 nan 8.300 nan 0.000 0.470 216 G N 4.390 112.858 108.800 -0.555 0.000 2.416 216 G HA2 0.484 4.444 3.960 0.000 0.000 0.329 216 G HA3 0.484 4.444 3.960 0.000 0.000 0.329 216 G C -2.551 171.923 174.900 -0.711 0.000 1.173 216 G CA -0.633 44.187 45.100 -0.467 0.000 0.929 216 G HN 0.795 nan 8.290 nan 0.000 0.475 217 Y N 0.921 120.965 120.300 -0.428 0.000 2.362 217 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 217 Y C -0.649 175.264 175.900 0.023 0.000 1.083 217 Y CA -1.124 56.844 58.100 -0.221 0.000 1.073 217 Y CB 1.135 39.552 38.460 -0.073 0.000 1.211 217 Y HN 0.691 nan 8.280 nan 0.000 0.433 218 C N 4.455 123.368 119.300 -0.644 0.000 2.848 218 C HA 0.804 5.264 4.460 0.000 0.000 0.317 218 C C -0.879 173.886 174.990 -0.376 0.000 1.260 218 C CA -0.437 58.376 59.018 -0.342 0.000 1.656 218 C CB 1.912 29.498 27.740 -0.256 0.000 2.174 218 C HN 0.921 nan 8.230 nan 0.000 0.479 219 D N -0.615 119.775 120.400 -0.017 0.000 2.665 219 D HA 0.394 5.034 4.640 0.000 0.000 0.287 219 D C -1.539 174.832 176.300 0.118 0.000 1.266 219 D CA -0.296 53.736 54.000 0.054 0.000 0.830 219 D CB 1.677 42.541 40.800 0.107 0.000 1.356 219 D HN 0.803 nan 8.370 nan 0.000 0.437 220 E N -0.480 119.772 120.200 0.087 0.000 2.207 220 E HA 0.635 4.985 4.350 0.000 0.000 0.270 220 E C -1.285 175.337 176.600 0.038 0.000 0.927 220 E CA -0.958 55.456 56.400 0.023 0.000 0.799 220 E CB 2.486 32.189 29.700 0.005 0.000 1.172 220 E HN 0.063 nan 8.360 nan 0.000 0.404 221 V N 1.998 121.910 119.914 -0.003 0.000 2.588 221 V HA 0.250 4.370 4.120 0.000 0.000 0.304 221 V C -1.458 174.606 176.094 -0.049 0.000 1.042 221 V CA -0.787 61.510 62.300 -0.006 0.000 0.877 221 V CB 1.839 33.661 31.823 -0.002 0.000 0.996 221 V HN 0.883 nan 8.190 nan 0.000 0.425 222 D N 5.819 126.192 120.400 -0.044 0.000 2.393 222 D HA 0.243 4.883 4.640 0.000 0.000 0.232 222 D C 0.588 176.845 176.300 -0.071 0.000 1.192 222 D CA -0.024 53.943 54.000 -0.055 0.000 0.882 222 D CB 0.889 41.665 40.800 -0.040 0.000 1.038 222 D HN 0.602 nan 8.370 nan 0.000 0.499 223 L N 3.361 124.534 121.223 -0.083 0.000 2.688 223 L HA 0.067 4.407 4.340 0.000 0.000 0.234 223 L C 1.757 178.584 176.870 -0.071 0.000 1.192 223 L CA -0.107 54.682 54.840 -0.085 0.000 0.984 223 L CB -0.193 41.797 42.059 -0.116 0.000 1.232 223 L HN 0.288 nan 8.230 nan 0.000 0.465 224 T N -0.482 114.035 114.554 -0.062 0.000 2.708 224 T HA -0.211 4.139 4.350 0.000 0.000 0.266 224 T C 1.779 176.452 174.700 -0.044 0.000 1.037 224 T CA 1.611 63.682 62.100 -0.047 0.000 1.146 224 T CB 0.111 68.953 68.868 -0.043 0.000 0.865 224 T HN 0.265 nan 8.240 nan 0.000 0.435 225 E N 0.994 121.159 120.200 -0.059 0.000 2.072 225 E HA 0.018 4.368 4.350 0.000 0.000 0.191 225 E C 2.048 178.599 176.600 -0.083 0.000 0.985 225 E CA 0.702 57.062 56.400 -0.066 0.000 0.801 225 E CB -0.608 29.044 29.700 -0.080 0.000 0.750 225 E HN 0.369 nan 8.360 nan 0.000 0.452 226 L N -0.214 120.951 121.223 -0.098 0.000 2.017 226 L HA -0.174 4.166 4.340 0.000 0.000 0.208 226 L C 2.225 179.048 176.870 -0.078 0.000 1.073 226 L CA 1.294 56.040 54.840 -0.157 0.000 0.745 226 L CB -0.336 41.647 42.059 -0.126 0.000 0.894 226 L HN 0.138 nan 8.230 nan 0.000 0.432 227 V N 0.295 120.245 119.914 0.061 0.000 2.332 227 V HA -0.360 3.760 4.120 0.000 0.000 0.248 227 V C 2.554 178.658 176.094 0.017 0.000 1.055 227 V CA 2.296 64.690 62.300 0.157 0.000 1.038 227 V CB -0.612 31.278 31.823 0.112 0.000 0.651 227 V HN 0.504 nan 8.190 nan 0.000 0.450 228 K N -0.166 120.221 120.400 -0.021 0.000 2.025 228 K HA -0.195 4.125 4.320 0.000 0.000 0.207 228 K C 2.205 178.772 176.600 -0.055 0.000 1.049 228 K CA 1.677 57.944 56.287 -0.033 0.000 0.933 228 K CB -0.301 32.180 32.500 -0.030 0.000 0.714 228 K HN 0.314 nan 8.250 nan 0.000 0.438 229 L N 2.161 123.333 121.223 -0.085 0.000 1.989 229 L HA -0.182 4.158 4.340 0.000 0.000 0.211 229 L C 2.430 179.236 176.870 -0.107 0.000 1.071 229 L CA 1.925 56.709 54.840 -0.093 0.000 0.749 229 L CB -0.957 41.026 42.059 -0.127 0.000 0.890 229 L HN 0.240 nan 8.230 nan 0.000 0.431 230 R N -0.812 119.550 120.500 -0.230 0.000 2.105 230 R HA -0.171 4.169 4.340 0.000 0.000 0.239 230 R C 2.066 178.294 176.300 -0.120 0.000 1.135 230 R CA 1.420 57.386 56.100 -0.224 0.000 0.967 230 R CB -0.173 29.816 30.300 -0.518 0.000 0.861 230 R HN 0.448 nan 8.270 nan 0.000 0.442 231 E N 0.978 121.120 120.200 -0.097 0.000 2.077 231 E HA -0.215 4.135 4.350 0.000 0.000 0.193 231 E C 1.794 178.373 176.600 -0.035 0.000 0.989 231 E CA 1.885 58.249 56.400 -0.059 0.000 0.800 231 E CB -0.088 29.588 29.700 -0.039 0.000 0.746 231 E HN 0.705 nan 8.360 nan 0.000 0.452 232 E N 0.155 120.340 120.200 -0.025 0.000 2.216 232 E HA -0.045 4.305 4.350 0.000 0.000 0.192 232 E C 2.249 178.854 176.600 0.009 0.000 0.988 232 E CA 0.387 56.782 56.400 -0.008 0.000 0.834 232 E CB -0.258 29.438 29.700 -0.006 0.000 0.772 232 E HN 0.190 nan 8.360 nan 0.000 0.479 233 L N 0.895 122.133 121.223 0.026 0.000 2.131 233 L HA -0.014 4.326 4.340 0.000 0.000 0.206 233 L C 2.696 179.599 176.870 0.055 0.000 1.087 233 L CA 0.665 55.540 54.840 0.058 0.000 0.767 233 L CB -0.395 41.743 42.059 0.132 0.000 0.917 233 L HN 0.092 nan 8.230 nan 0.000 0.441 234 K N 0.547 120.966 120.400 0.033 0.000 2.071 234 K HA -0.228 4.092 4.320 0.000 0.000 0.217 234 K C -0.598 176.047 176.600 0.076 0.000 1.054 234 K CA 2.342 58.649 56.287 0.033 0.000 0.937 234 K CB -0.961 31.526 32.500 -0.023 0.000 0.719 234 K HN 0.251 nan 8.250 nan 0.000 0.454 235 P HA -0.089 nan 4.420 nan 0.000 0.233 235 P C 1.211 178.582 177.300 0.119 0.000 1.167 235 P CA 1.151 64.310 63.100 0.097 0.000 0.770 235 P CB -0.012 31.708 31.700 0.034 0.000 0.837 236 I N -0.197 120.413 120.570 0.066 0.000 2.480 236 I HA -0.088 4.082 4.170 0.000 0.000 0.251 236 I C 2.545 178.673 176.117 0.019 0.000 1.124 236 I CA 0.920 62.230 61.300 0.017 0.000 1.444 236 I CB -0.613 37.372 38.000 -0.024 0.000 1.098 236 I HN -0.108 nan 8.210 nan 0.000 0.428 237 A N 0.958 123.828 122.820 0.082 0.000 1.877 237 A HA -0.264 4.056 4.320 0.000 0.000 0.216 237 A C 2.239 179.928 177.584 0.176 0.000 1.186 237 A CA 1.483 53.617 52.037 0.162 0.000 0.620 237 A CB -1.007 18.110 19.000 0.195 0.000 0.822 237 A HN 0.446 nan 8.150 nan 0.000 0.443 238 F N 1.183 121.154 119.950 0.036 0.000 2.095 238 F HA -0.117 4.410 4.527 0.000 0.000 0.298 238 F C 2.447 178.260 175.800 0.022 0.000 1.104 238 F CA 1.487 59.504 58.000 0.027 0.000 1.232 238 F CB -0.448 38.558 39.000 0.010 0.000 0.987 238 F HN 0.230 nan 8.300 nan 0.000 0.475 239 A N 0.202 123.047 122.820 0.042 0.000 2.131 239 A HA -0.163 4.157 4.320 0.000 0.000 0.220 239 A C 2.179 179.701 177.584 -0.103 0.000 1.158 239 A CA 1.523 53.522 52.037 -0.064 0.000 0.665 239 A CB -0.695 18.322 19.000 0.028 0.000 0.795 239 A HN 0.530 nan 8.150 nan 0.000 0.460 240 R N -1.853 118.609 120.500 -0.064 0.000 2.317 240 R HA 0.227 4.567 4.340 0.000 0.000 0.208 240 R C 1.161 177.476 176.300 0.025 0.000 0.914 240 R CA 0.536 56.622 56.100 -0.024 0.000 1.060 240 R CB 0.107 30.377 30.300 -0.050 0.000 1.015 240 R HN 0.652 nan 8.270 nan 0.000 0.498 241 G N 1.057 109.813 108.800 -0.075 0.000 2.132 241 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 241 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 241 G C -0.040 174.851 174.900 -0.015 0.000 0.989 241 G CA -0.322 44.718 45.100 -0.099 0.000 0.676 241 G HN 0.121 nan 8.290 nan 0.000 0.522 242 I N 0.355 120.966 120.570 0.068 0.000 2.474 242 I HA 0.371 4.541 4.170 0.000 0.000 0.294 242 I C 0.326 176.500 176.117 0.095 0.000 1.005 242 I CA -1.043 60.301 61.300 0.074 0.000 1.113 242 I CB 1.752 39.807 38.000 0.092 0.000 1.289 242 I HN 0.007 nan 8.210 nan 0.000 0.436 243 K N 5.137 125.569 120.400 0.054 0.000 2.276 243 K HA 0.358 4.678 4.320 0.000 0.000 0.285 243 K C -0.667 175.946 176.600 0.021 0.000 1.062 243 K CA -0.626 55.697 56.287 0.060 0.000 0.918 243 K CB 1.283 33.810 32.500 0.045 0.000 1.055 243 K HN 0.251 nan 8.250 nan 0.000 0.477 244 L N 3.548 124.786 121.223 0.026 0.000 2.283 244 L HA 0.169 4.509 4.340 0.000 0.000 0.281 244 L C 0.173 177.005 176.870 -0.063 0.000 1.033 244 L CA 0.100 54.936 54.840 -0.006 0.000 0.848 244 L CB 0.655 42.739 42.059 0.043 0.000 1.226 244 L HN 0.715 nan 8.230 nan 0.000 0.429 245 S N 3.391 119.047 115.700 -0.072 0.000 2.552 245 S HA 0.379 4.849 4.470 0.000 0.000 0.271 245 S C 0.970 175.449 174.600 -0.200 0.000 1.168 245 S CA -0.200 57.920 58.200 -0.134 0.000 1.026 245 S CB 0.088 63.294 63.200 0.009 0.000 1.120 245 S HN 0.426 nan 8.310 nan 0.000 0.514 246 F N 0.040 119.948 119.950 -0.070 0.000 2.569 246 F HA 0.221 4.748 4.527 0.000 0.000 0.295 246 F C 2.484 177.962 175.800 -0.536 0.000 1.115 246 F CA 0.168 57.963 58.000 -0.341 0.000 1.450 246 F CB -0.372 38.231 39.000 -0.661 0.000 1.107 246 F HN 0.253 nan 8.300 nan 0.000 0.563 247 M N 0.372 119.930 119.600 -0.070 0.000 2.108 247 M HA -0.125 4.355 4.480 0.000 0.000 0.261 247 M C -0.529 175.828 176.300 0.095 0.000 1.066 247 M CA 1.857 57.214 55.300 0.094 0.000 1.107 247 M CB -2.261 30.454 32.600 0.191 0.000 1.356 247 M HN -0.050 nan 8.290 nan 0.000 0.406 248 P HA -0.136 nan 4.420 nan 0.000 0.216 248 P C 1.478 178.701 177.300 -0.128 0.000 1.150 248 P CA 1.355 64.383 63.100 -0.120 0.000 0.837 248 P CB -0.352 31.162 31.700 -0.309 0.000 0.786 249 F N -1.927 117.995 119.950 -0.048 0.000 2.134 249 F HA -0.150 4.377 4.527 0.000 0.000 0.299 249 F C 2.168 178.068 175.800 0.167 0.000 1.097 249 F CA 1.168 59.160 58.000 -0.012 0.000 1.264 249 F CB -1.419 37.516 39.000 -0.108 0.000 1.001 249 F HN -0.168 nan 8.300 nan 0.000 0.479 250 F N 0.247 120.445 119.950 0.415 0.000 2.102 250 F HA -0.134 4.393 4.527 0.000 0.000 0.298 250 F C 2.252 178.393 175.800 0.568 0.000 1.105 250 F CA 0.819 59.125 58.000 0.510 0.000 1.239 250 F CB -1.522 37.813 39.000 0.558 0.000 0.991 250 F HN -0.080 nan 8.300 nan 0.000 0.474 251 L N -0.416 121.142 121.223 0.558 0.000 2.017 251 L HA -0.212 4.128 4.340 0.000 0.000 0.208 251 L C 2.526 179.590 176.870 0.323 0.000 1.073 251 L CA 1.398 56.487 54.840 0.414 0.000 0.745 251 L CB -0.676 41.545 42.059 0.271 0.000 0.894 251 L HN -0.017 nan 8.230 nan 0.000 0.432 252 K N 0.561 121.090 120.400 0.216 0.000 2.032 252 K HA -0.140 4.180 4.320 0.000 0.000 0.209 252 K C 2.054 178.745 176.600 0.152 0.000 1.048 252 K CA 1.682 58.047 56.287 0.130 0.000 0.927 252 K CB -0.542 31.975 32.500 0.029 0.000 0.712 252 K HN 0.242 nan 8.250 nan 0.000 0.441 253 A N 0.429 123.380 122.820 0.218 0.000 1.908 253 A HA -0.108 4.212 4.320 0.000 0.000 0.218 253 A C 2.360 180.249 177.584 0.507 0.000 1.181 253 A CA 2.229 54.405 52.037 0.230 0.000 0.627 253 A CB -1.079 17.976 19.000 0.090 0.000 0.818 253 A HN 0.421 nan 8.150 nan 0.000 0.445 254 A N -0.864 122.370 122.820 0.689 0.000 1.877 254 A HA -0.129 4.191 4.320 0.000 0.000 0.216 254 A C 2.492 180.236 177.584 0.268 0.000 1.186 254 A CA 2.246 54.616 52.037 0.555 0.000 0.620 254 A CB -1.136 18.168 19.000 0.507 0.000 0.822 254 A HN 0.569 nan 8.150 nan 0.000 0.443 255 S N -0.456 115.377 115.700 0.221 0.000 2.359 255 S HA -0.165 4.305 4.470 0.000 0.000 0.223 255 S C 1.964 176.720 174.600 0.261 0.000 1.039 255 S CA 1.679 60.015 58.200 0.227 0.000 1.042 255 S CB -0.555 62.836 63.200 0.318 0.000 0.915 255 S HN 0.469 nan 8.310 nan 0.000 0.439 256 L N 0.691 122.033 121.223 0.199 0.000 2.012 256 L HA -0.088 4.252 4.340 0.000 0.000 0.210 256 L C 2.806 179.883 176.870 0.345 0.000 1.073 256 L CA 1.408 56.353 54.840 0.174 0.000 0.748 256 L CB -1.032 40.939 42.059 -0.147 0.000 0.891 256 L HN 0.504 nan 8.230 nan 0.000 0.431 257 G N -0.447 108.609 108.800 0.426 0.000 2.422 257 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 257 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 257 G C 1.463 176.711 174.900 0.581 0.000 1.146 257 G CA 0.278 45.685 45.100 0.511 0.000 0.769 257 G HN 0.120 nan 8.290 nan 0.000 0.547 258 L N 0.471 121.891 121.223 0.329 0.000 2.191 258 L HA 0.109 4.449 4.340 0.000 0.000 0.212 258 L C 2.819 179.747 176.870 0.097 0.000 1.103 258 L CA 0.862 55.685 54.840 -0.028 0.000 0.769 258 L CB -0.786 40.900 42.059 -0.622 0.000 0.908 258 L HN 0.210 nan 8.230 nan 0.000 0.438 259 L N -1.431 119.932 121.223 0.233 0.000 2.141 259 L HA -0.197 4.143 4.340 0.000 0.000 0.209 259 L C 2.471 179.374 176.870 0.055 0.000 1.094 259 L CA 0.754 55.709 54.840 0.192 0.000 0.763 259 L CB -0.377 41.788 42.059 0.178 0.000 0.908 259 L HN 0.294 nan 8.230 nan 0.000 0.437 260 Q N -0.644 119.174 119.800 0.030 0.000 2.212 260 Q HA 0.055 4.395 4.340 0.000 0.000 0.199 260 Q C 0.140 175.781 176.000 -0.597 0.000 0.950 260 Q CA 0.989 56.629 55.803 -0.271 0.000 0.863 260 Q CB 0.211 28.786 28.738 -0.272 0.000 0.944 260 Q HN 0.353 nan 8.270 nan 0.000 0.465 261 F N 0.832 120.825 119.950 0.072 0.000 2.449 261 F HA 0.304 4.831 4.527 0.000 0.000 0.329 261 F C -1.654 174.123 175.800 -0.039 0.000 1.245 261 F CA -2.137 55.870 58.000 0.012 0.000 1.193 261 F CB 1.399 40.406 39.000 0.012 0.000 1.425 261 F HN -0.037 nan 8.300 nan 0.000 0.544 262 P HA -0.098 nan 4.420 nan 0.000 0.223 262 P C 2.084 179.507 177.300 0.204 0.000 1.151 262 P CA 0.950 64.130 63.100 0.134 0.000 0.787 262 P CB 0.537 32.316 31.700 0.133 0.000 0.788 263 I N -0.691 120.028 120.570 0.248 0.000 2.423 263 I HA -0.220 3.950 4.170 0.000 0.000 0.254 263 I C 1.727 177.823 176.117 -0.034 0.000 1.151 263 I CA 1.186 62.577 61.300 0.150 0.000 1.421 263 I CB -0.132 37.966 38.000 0.162 0.000 1.079 263 I HN -0.122 nan 8.210 nan 0.000 0.431 264 L N 0.083 121.254 121.223 -0.087 0.000 2.465 264 L HA -0.130 4.210 4.340 0.000 0.000 0.224 264 L C 1.262 178.087 176.870 -0.074 0.000 1.145 264 L CA 0.815 55.548 54.840 -0.179 0.000 0.834 264 L CB -0.460 41.302 42.059 -0.495 0.000 0.944 264 L HN 0.261 nan 8.230 nan 0.000 0.451 265 N N -0.162 118.490 118.700 -0.081 0.000 2.328 265 N HA 0.259 4.999 4.740 0.000 0.000 0.247 265 N C -0.096 175.419 175.510 0.008 0.000 1.165 265 N CA -0.040 52.998 53.050 -0.020 0.000 0.873 265 N CB 0.484 38.916 38.487 -0.092 0.000 1.125 265 N HN 0.163 nan 8.380 nan 0.000 0.513 266 A N -0.947 121.838 122.820 -0.059 0.000 2.263 266 A HA 0.820 5.140 4.320 0.000 0.000 0.318 266 A C -0.235 177.282 177.584 -0.110 0.000 1.111 266 A CA -0.490 51.460 52.037 -0.146 0.000 0.901 266 A CB 1.096 19.855 19.000 -0.401 0.000 1.280 266 A HN 0.202 nan 8.150 nan 0.000 0.503 267 S N -1.574 114.048 115.700 -0.129 0.000 2.568 267 S HA 0.680 5.150 4.470 0.000 0.000 0.293 267 S C -0.525 174.010 174.600 -0.109 0.000 1.089 267 S CA -0.207 57.940 58.200 -0.088 0.000 0.945 267 S CB 1.640 64.811 63.200 -0.048 0.000 1.077 267 S HN 1.497 nan 8.310 nan 0.000 0.485 268 V N -0.041 119.826 119.914 -0.079 0.000 3.046 268 V HA 0.773 4.893 4.120 0.000 0.000 0.316 268 V C -0.423 175.648 176.094 -0.040 0.000 1.104 268 V CA -1.068 61.192 62.300 -0.068 0.000 1.006 268 V CB 1.565 33.349 31.823 -0.066 0.000 1.058 268 V HN 0.870 nan 8.190 nan 0.000 0.440 269 D N 0.508 120.890 120.400 -0.030 0.000 2.425 269 D HA 0.183 4.823 4.640 0.000 0.000 0.274 269 D C 1.037 177.330 176.300 -0.011 0.000 1.242 269 D CA 0.081 54.071 54.000 -0.016 0.000 1.060 269 D CB 0.349 41.142 40.800 -0.011 0.000 1.112 269 D HN 0.650 nan 8.370 nan 0.000 0.561 270 E N -0.243 119.954 120.200 -0.005 0.000 2.026 270 E HA -0.233 4.117 4.350 0.000 0.000 0.206 270 E C 0.661 177.261 176.600 -0.001 0.000 1.028 270 E CA 1.904 58.303 56.400 -0.001 0.000 0.845 270 E CB -0.518 29.183 29.700 0.002 0.000 0.772 270 E HN 0.573 nan 8.360 nan 0.000 0.462 271 N N -1.348 117.351 118.700 -0.001 0.000 2.320 271 N HA 0.121 4.861 4.740 0.000 0.000 0.237 271 N C -0.802 174.706 175.510 -0.003 0.000 1.129 271 N CA 0.390 53.440 53.050 -0.000 0.000 0.854 271 N CB 0.284 38.771 38.487 0.001 0.000 1.083 271 N HN 0.227 nan 8.380 nan 0.000 0.504 272 C N 1.045 120.340 119.300 -0.009 0.000 4.209 272 C HA -0.184 4.276 4.460 0.000 0.000 0.305 272 C C 1.385 176.368 174.990 -0.012 0.000 1.339 272 C CA 0.506 59.515 59.018 -0.015 0.000 2.062 272 C CB -2.040 25.692 27.740 -0.013 0.000 1.307 272 C HN 0.568 nan 8.230 nan 0.000 0.706 273 Q N -0.311 119.483 119.800 -0.009 0.000 2.392 273 Q HA 0.167 4.507 4.340 0.000 0.000 0.219 273 Q C 0.411 176.408 176.000 -0.005 0.000 0.895 273 Q CA 0.775 56.575 55.803 -0.005 0.000 0.929 273 Q CB 0.264 29.002 28.738 -0.001 0.000 1.077 273 Q HN 0.912 nan 8.270 nan 0.000 0.532 274 N N 0.185 118.878 118.700 -0.012 0.000 2.235 274 N HA 0.474 5.214 4.740 0.000 0.000 0.293 274 N C -1.689 173.797 175.510 -0.040 0.000 1.083 274 N CA -0.479 52.563 53.050 -0.013 0.000 0.801 274 N CB 2.609 41.093 38.487 -0.005 0.000 1.559 274 N HN -0.009 nan 8.380 nan 0.000 0.472 275 I N 0.626 121.161 120.570 -0.058 0.000 2.441 275 I HA 0.465 4.635 4.170 0.000 0.000 0.295 275 I C -0.904 175.128 176.117 -0.142 0.000 0.994 275 I CA -0.265 60.946 61.300 -0.149 0.000 1.144 275 I CB 1.357 39.207 38.000 -0.251 0.000 1.314 275 I HN 0.440 nan 8.210 nan 0.000 0.445 276 T N 6.772 121.226 114.554 -0.166 0.000 2.821 276 T HA 0.377 4.727 4.350 0.000 0.000 0.307 276 T C -0.777 173.832 174.700 -0.151 0.000 1.034 276 T CA -0.062 61.987 62.100 -0.085 0.000 0.953 276 T CB -0.012 68.841 68.868 -0.026 0.000 0.968 276 T HN 0.273 nan 8.240 nan 0.000 0.462 277 Y N 2.741 123.049 120.300 0.012 0.000 2.442 277 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 277 Y C 1.121 177.036 175.900 0.026 0.000 1.129 277 Y CA -0.040 58.070 58.100 0.017 0.000 1.365 277 Y CB 0.615 39.081 38.460 0.012 0.000 1.233 277 Y HN 0.305 nan 8.280 nan 0.000 0.529 278 K N 2.099 122.600 120.400 0.168 0.000 2.323 278 K HA 0.557 4.877 4.320 0.000 0.000 0.259 278 K C 0.129 176.819 176.600 0.150 0.000 0.947 278 K CA -0.505 55.856 56.287 0.124 0.000 0.819 278 K CB 1.857 34.412 32.500 0.092 0.000 1.109 278 K HN 0.755 nan 8.250 nan 0.000 0.429 279 A N 1.989 124.873 122.820 0.107 0.000 1.975 279 A HA 0.047 4.367 4.320 0.000 0.000 0.215 279 A C 0.633 178.238 177.584 0.037 0.000 1.170 279 A CA 0.702 52.781 52.037 0.071 0.000 0.656 279 A CB 0.210 19.226 19.000 0.028 0.000 0.821 279 A HN 0.545 nan 8.150 nan 0.000 0.449 280 S N 0.734 116.473 115.700 0.065 0.000 2.499 280 S HA 0.244 4.714 4.470 0.000 0.000 0.275 280 S C -0.449 174.268 174.600 0.195 0.000 1.257 280 S CA -0.297 57.937 58.200 0.056 0.000 1.050 280 S CB -0.036 63.197 63.200 0.055 0.000 0.937 280 S HN 0.564 nan 8.310 nan 0.000 0.490 281 H N 3.178 122.275 119.070 0.044 0.000 2.982 281 H HA 0.167 4.723 4.556 0.000 0.000 0.261 281 H C -0.367 175.007 175.328 0.076 0.000 1.603 281 H CA -0.697 55.384 56.048 0.056 0.000 1.398 281 H CB -0.118 29.669 29.762 0.042 0.000 1.693 281 H HN 0.367 nan 8.280 nan 0.000 0.535 282 N N 4.129 122.945 118.700 0.194 0.000 2.645 282 N HA 0.155 4.895 4.740 0.000 0.000 0.233 282 N C -0.280 175.329 175.510 0.165 0.000 1.058 282 N CA -0.098 53.039 53.050 0.145 0.000 0.942 282 N CB 0.762 39.312 38.487 0.105 0.000 1.210 282 N HN 0.507 nan 8.380 nan 0.000 0.512 283 I N 0.587 121.269 120.570 0.186 0.000 2.342 283 I HA 0.255 4.425 4.170 0.000 0.000 0.291 283 I C 1.290 177.513 176.117 0.177 0.000 1.010 283 I CA -0.690 60.752 61.300 0.237 0.000 1.308 283 I CB 1.056 39.234 38.000 0.298 0.000 1.400 283 I HN 0.257 nan 8.210 nan 0.000 0.488 284 G N 7.210 116.101 108.800 0.152 0.000 2.444 284 G HA2 0.514 4.474 3.960 0.000 0.000 0.268 284 G HA3 0.514 4.474 3.960 0.000 0.000 0.268 284 G C -0.326 174.632 174.900 0.096 0.000 1.203 284 G CA -0.412 44.745 45.100 0.095 0.000 0.835 284 G HN 0.431 nan 8.290 nan 0.000 0.543 285 I N 1.807 122.423 120.570 0.075 0.000 2.405 285 I HA 0.313 4.483 4.170 0.000 0.000 0.280 285 I C 0.707 176.852 176.117 0.047 0.000 1.027 285 I CA -1.286 60.059 61.300 0.076 0.000 1.161 285 I CB 0.603 38.650 38.000 0.077 0.000 1.300 285 I HN 0.523 nan 8.210 nan 0.000 0.463 286 A N 8.483 131.324 122.820 0.036 0.000 2.492 286 A HA 0.609 4.929 4.320 0.000 0.000 0.254 286 A C 0.161 177.759 177.584 0.024 0.000 1.091 286 A CA 0.155 52.205 52.037 0.021 0.000 0.768 286 A CB 0.257 19.263 19.000 0.009 0.000 1.028 286 A HN 0.755 nan 8.150 nan 0.000 0.498 287 M N 2.016 121.626 119.600 0.016 0.000 2.572 287 M HA 0.405 4.885 4.480 0.000 0.000 0.299 287 M C -1.372 174.933 176.300 0.008 0.000 1.205 287 M CA -0.780 54.529 55.300 0.014 0.000 0.876 287 M CB 2.323 34.928 32.600 0.008 0.000 1.728 287 M HN 0.530 nan 8.290 nan 0.000 0.458 288 D N 1.583 121.989 120.400 0.011 0.000 2.256 288 D HA 0.600 5.240 4.640 0.000 0.000 0.246 288 D C -0.362 175.942 176.300 0.007 0.000 1.042 288 D CA 0.057 54.065 54.000 0.013 0.000 0.841 288 D CB 2.193 43.006 40.800 0.021 0.000 1.223 288 D HN 0.735 nan 8.370 nan 0.000 0.470 289 T N -1.492 113.062 114.554 0.001 0.000 2.676 289 T HA 0.336 4.686 4.350 0.000 0.000 0.269 289 T C 0.891 175.601 174.700 0.016 0.000 0.952 289 T CA -0.538 61.559 62.100 -0.004 0.000 1.040 289 T CB 1.025 69.873 68.868 -0.033 0.000 1.352 289 T HN 0.011 nan 8.240 nan 0.000 0.554 290 E N 0.333 120.541 120.200 0.014 0.000 2.268 290 E HA -0.060 4.290 4.350 0.000 0.000 0.195 290 E C 2.102 178.739 176.600 0.062 0.000 0.995 290 E CA 0.912 57.342 56.400 0.049 0.000 0.836 290 E CB -0.186 29.539 29.700 0.041 0.000 0.763 290 E HN 0.495 nan 8.360 nan 0.000 0.491 291 Q N -0.103 119.679 119.800 -0.030 0.000 2.488 291 Q HA 0.083 4.423 4.340 0.000 0.000 0.211 291 Q C 1.089 177.058 176.000 -0.051 0.000 0.967 291 Q CA 0.768 56.491 55.803 -0.134 0.000 0.926 291 Q CB 0.307 28.932 28.738 -0.189 0.000 0.992 291 Q HN 0.268 nan 8.270 nan 0.000 0.506 292 G N 1.396 110.229 108.800 0.054 0.000 2.488 292 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 292 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 292 G C -0.614 174.307 174.900 0.036 0.000 1.209 292 G CA -0.287 44.870 45.100 0.095 0.000 0.929 292 G HN 0.279 nan 8.290 nan 0.000 0.578 293 L N 0.851 122.102 121.223 0.048 0.000 2.513 293 L HA 0.641 4.981 4.340 0.000 0.000 0.272 293 L C 0.111 176.979 176.870 -0.003 0.000 1.187 293 L CA 0.010 54.865 54.840 0.025 0.000 0.895 293 L CB 0.419 42.500 42.059 0.036 0.000 1.147 293 L HN 0.685 nan 8.230 nan 0.000 0.483 294 I N 6.059 126.621 120.570 -0.014 0.000 2.534 294 I HA 0.309 4.479 4.170 0.000 0.000 0.288 294 I C -1.053 175.056 176.117 -0.013 0.000 1.077 294 I CA -0.461 60.818 61.300 -0.034 0.000 1.051 294 I CB 2.213 40.170 38.000 -0.072 0.000 1.234 294 I HN 0.267 nan 8.210 nan 0.000 0.425 295 V N 9.090 129.000 119.914 -0.007 0.000 2.383 295 V HA 0.311 4.431 4.120 0.000 0.000 0.261 295 V C -2.180 173.921 176.094 0.012 0.000 0.987 295 V CA -1.095 61.210 62.300 0.008 0.000 0.853 295 V CB 1.026 32.857 31.823 0.014 0.000 1.095 295 V HN 0.560 nan 8.190 nan 0.000 0.461 296 P HA 0.347 nan 4.420 nan 0.000 0.274 296 P C -0.918 176.402 177.300 0.034 0.000 1.256 296 P CA -0.212 62.897 63.100 0.014 0.000 0.795 296 P CB 1.200 32.903 31.700 0.004 0.000 1.038 297 N N -1.692 117.032 118.700 0.040 0.000 2.321 297 N HA 0.465 5.205 4.740 0.000 0.000 0.290 297 N C -1.385 174.159 175.510 0.056 0.000 1.212 297 N CA -1.042 52.046 53.050 0.062 0.000 0.767 297 N CB 1.120 39.651 38.487 0.074 0.000 1.494 297 N HN -0.025 nan 8.380 nan 0.000 0.479 298 V N 1.080 121.037 119.914 0.073 0.000 2.407 298 V HA 0.300 4.420 4.120 0.000 0.000 0.278 298 V C 0.067 176.201 176.094 0.067 0.000 1.037 298 V CA -0.734 61.601 62.300 0.058 0.000 0.900 298 V CB 0.862 32.722 31.823 0.062 0.000 0.983 298 V HN 0.590 nan 8.190 nan 0.000 0.459 299 K N 3.790 124.217 120.400 0.046 0.000 2.270 299 K HA 0.225 4.545 4.320 0.000 0.000 0.276 299 K C 0.526 177.154 176.600 0.047 0.000 1.023 299 K CA -0.216 56.099 56.287 0.048 0.000 0.955 299 K CB 0.194 32.712 32.500 0.029 0.000 0.975 299 K HN 0.708 nan 8.250 nan 0.000 0.471 300 N N 0.949 119.681 118.700 0.053 0.000 2.699 300 N HA -0.174 4.566 4.740 0.000 0.000 0.256 300 N C 0.854 176.383 175.510 0.031 0.000 0.993 300 N CA 0.447 53.513 53.050 0.026 0.000 0.759 300 N CB -1.352 37.135 38.487 -0.000 0.000 0.906 300 N HN 0.312 nan 8.380 nan 0.000 0.541 301 V N 0.473 120.437 119.914 0.083 0.000 2.546 301 V HA -0.308 3.812 4.120 0.000 0.000 0.254 301 V C 2.589 178.719 176.094 0.060 0.000 1.076 301 V CA 2.385 64.740 62.300 0.091 0.000 1.087 301 V CB -0.225 31.696 31.823 0.163 0.000 0.674 301 V HN 0.622 nan 8.190 nan 0.000 0.470 302 Q N 1.332 121.138 119.800 0.010 0.000 2.364 302 Q HA -0.137 4.203 4.340 0.000 0.000 0.207 302 Q C 1.674 177.647 176.000 -0.044 0.000 0.970 302 Q CA 2.100 57.871 55.803 -0.054 0.000 0.888 302 Q CB -0.511 28.042 28.738 -0.308 0.000 0.951 302 Q HN 0.845 nan 8.270 nan 0.000 0.469 303 I N -3.217 117.334 120.570 -0.033 0.000 4.009 303 I HA 0.418 4.588 4.170 0.000 0.000 0.331 303 I C 0.039 176.151 176.117 -0.009 0.000 1.462 303 I CA -0.734 60.552 61.300 -0.023 0.000 1.117 303 I CB 0.473 38.457 38.000 -0.027 0.000 1.091 303 I HN -0.174 nan 8.210 nan 0.000 0.410 304 R N 1.961 122.459 120.500 -0.003 0.000 2.514 304 R HA 0.474 4.815 4.340 0.000 0.000 0.301 304 R C 0.176 176.474 176.300 -0.004 0.000 0.962 304 R CA -0.433 55.665 56.100 -0.003 0.000 0.882 304 R CB 2.163 32.459 30.300 -0.006 0.000 1.143 304 R HN 0.421 nan 8.270 nan 0.000 0.452 305 S N 1.633 117.335 115.700 0.003 0.000 2.593 305 S HA 0.124 4.594 4.470 0.000 0.000 0.269 305 S C 1.622 176.201 174.600 -0.035 0.000 1.334 305 S CA -0.639 57.563 58.200 0.004 0.000 1.015 305 S CB 0.618 63.848 63.200 0.049 0.000 0.912 305 S HN 0.607 nan 8.310 nan 0.000 0.541 306 I N 0.370 120.893 120.570 -0.078 0.000 2.185 306 I HA -0.205 3.965 4.170 0.000 0.000 0.246 306 I C 2.130 178.154 176.117 -0.154 0.000 1.088 306 I CA 1.880 63.058 61.300 -0.203 0.000 1.347 306 I CB -0.405 37.357 38.000 -0.397 0.000 1.041 306 I HN 0.766 nan 8.210 nan 0.000 0.415 307 F N 1.663 121.514 119.950 -0.164 0.000 2.146 307 F HA -0.180 4.347 4.527 0.000 0.000 0.298 307 F C 2.369 178.118 175.800 -0.085 0.000 1.096 307 F CA 1.683 59.611 58.000 -0.120 0.000 1.275 307 F CB -0.251 38.699 39.000 -0.083 0.000 1.008 307 F HN 0.036 nan 8.300 nan 0.000 0.480 308 E N 0.397 120.473 120.200 -0.206 0.000 2.150 308 E HA -0.160 4.190 4.350 0.000 0.000 0.193 308 E C 2.321 178.781 176.600 -0.234 0.000 0.985 308 E CA 1.465 57.709 56.400 -0.259 0.000 0.814 308 E CB -0.199 29.458 29.700 -0.072 0.000 0.752 308 E HN 0.481 nan 8.360 nan 0.000 0.466 309 I N 1.288 121.757 120.570 -0.168 0.000 2.179 309 I HA -0.285 3.885 4.170 0.000 0.000 0.242 309 I C 2.587 178.605 176.117 -0.165 0.000 1.088 309 I CA 0.985 62.211 61.300 -0.124 0.000 1.357 309 I CB -0.384 37.567 38.000 -0.081 0.000 1.051 309 I HN 0.089 nan 8.210 nan 0.000 0.409 310 A N 0.681 123.357 122.820 -0.240 0.000 1.883 310 A HA -0.236 4.084 4.320 0.000 0.000 0.217 310 A C 2.401 179.827 177.584 -0.263 0.000 1.186 310 A CA 2.655 54.552 52.037 -0.234 0.000 0.624 310 A CB -1.243 17.609 19.000 -0.246 0.000 0.822 310 A HN 0.415 nan 8.150 nan 0.000 0.444 311 T N -0.411 113.884 114.554 -0.432 0.000 2.665 311 T HA -0.192 4.158 4.350 0.000 0.000 0.268 311 T C 1.906 176.488 174.700 -0.197 0.000 1.035 311 T CA 1.876 63.755 62.100 -0.367 0.000 1.151 311 T CB -0.291 68.281 68.868 -0.493 0.000 0.862 311 T HN 0.634 nan 8.240 nan 0.000 0.438 312 E N 0.968 121.070 120.200 -0.164 0.000 2.072 312 E HA -0.017 4.333 4.350 0.000 0.000 0.191 312 E C 2.079 178.643 176.600 -0.061 0.000 0.985 312 E CA 0.849 57.195 56.400 -0.091 0.000 0.801 312 E CB -0.603 29.059 29.700 -0.064 0.000 0.750 312 E HN 0.463 nan 8.360 nan 0.000 0.452 313 L N 0.477 121.663 121.223 -0.061 0.000 2.012 313 L HA -0.249 4.091 4.340 0.000 0.000 0.210 313 L C 2.219 179.071 176.870 -0.031 0.000 1.073 313 L CA 1.915 56.738 54.840 -0.030 0.000 0.748 313 L CB -0.621 41.426 42.059 -0.020 0.000 0.891 313 L HN 0.274 nan 8.230 nan 0.000 0.431 314 N N -0.634 118.034 118.700 -0.053 0.000 2.104 314 N HA -0.235 4.506 4.740 0.000 0.000 0.190 314 N C 1.988 177.477 175.510 -0.036 0.000 1.024 314 N CA 0.930 53.955 53.050 -0.042 0.000 0.853 314 N CB -0.135 38.317 38.487 -0.057 0.000 1.008 314 N HN 0.270 nan 8.380 nan 0.000 0.424 315 R N 1.314 121.787 120.500 -0.047 0.000 2.073 315 R HA -0.054 4.286 4.340 0.000 0.000 0.234 315 R C 2.152 178.437 176.300 -0.026 0.000 1.134 315 R CA 0.985 57.063 56.100 -0.037 0.000 0.952 315 R CB -0.150 30.124 30.300 -0.044 0.000 0.850 315 R HN 0.209 nan 8.270 nan 0.000 0.433 316 L N 0.386 121.596 121.223 -0.022 0.000 2.056 316 L HA -0.176 4.164 4.340 0.000 0.000 0.207 316 L C 2.622 179.486 176.870 -0.011 0.000 1.078 316 L CA 1.360 56.192 54.840 -0.013 0.000 0.749 316 L CB -0.509 41.548 42.059 -0.004 0.000 0.901 316 L HN 0.308 nan 8.230 nan 0.000 0.433 317 Q N 0.254 120.050 119.800 -0.007 0.000 2.030 317 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 317 Q C 2.211 178.207 176.000 -0.007 0.000 0.986 317 Q CA 1.949 57.751 55.803 -0.002 0.000 0.843 317 Q CB -0.192 28.548 28.738 0.004 0.000 0.904 317 Q HN 0.348 nan 8.270 nan 0.000 0.420 318 K N 0.319 120.712 120.400 -0.011 0.000 2.009 318 K HA -0.203 4.117 4.320 0.000 0.000 0.210 318 K C 1.919 178.510 176.600 -0.015 0.000 1.049 318 K CA 1.142 57.422 56.287 -0.012 0.000 0.929 318 K CB -0.047 32.445 32.500 -0.014 0.000 0.714 318 K HN 0.032 nan 8.250 nan 0.000 0.440 319 L N 0.677 121.889 121.223 -0.019 0.000 2.046 319 L HA -0.048 4.292 4.340 0.000 0.000 0.208 319 L C 2.474 179.326 176.870 -0.030 0.000 1.077 319 L CA 2.170 56.996 54.840 -0.023 0.000 0.747 319 L CB -1.550 40.495 42.059 -0.024 0.000 0.896 319 L HN 0.459 nan 8.230 nan 0.000 0.432 320 G N -1.106 107.678 108.800 -0.028 0.000 2.469 320 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 320 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 320 G C 1.709 176.589 174.900 -0.035 0.000 1.150 320 G CA 1.303 46.382 45.100 -0.034 0.000 0.763 320 G HN 0.533 nan 8.290 nan 0.000 0.561 321 S N 0.110 115.796 115.700 -0.023 0.000 2.496 321 S HA 0.453 4.923 4.470 0.000 0.000 0.224 321 S C 2.183 176.771 174.600 -0.020 0.000 0.996 321 S CA 1.014 59.203 58.200 -0.018 0.000 0.927 321 S CB 0.129 63.324 63.200 -0.007 0.000 0.774 321 S HN 0.543 nan 8.310 nan 0.000 0.524 322 A N 0.751 123.558 122.820 -0.023 0.000 2.275 322 A HA 0.596 4.916 4.320 0.000 0.000 0.212 322 A C 1.654 179.218 177.584 -0.033 0.000 1.201 322 A CA 0.342 52.365 52.037 -0.022 0.000 0.843 322 A CB -1.086 17.904 19.000 -0.018 0.000 0.873 322 A HN 1.478 nan 8.150 nan 0.000 0.492 323 G N -0.413 108.358 108.800 -0.048 0.000 2.221 323 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 323 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 323 G C 0.230 175.090 174.900 -0.068 0.000 1.041 323 G CA 0.476 45.532 45.100 -0.074 0.000 0.807 323 G HN 0.535 nan 8.290 nan 0.000 0.502 324 Q N -0.783 118.986 119.800 -0.051 0.000 2.165 324 Q HA 0.327 4.667 4.340 0.000 0.000 0.245 324 Q C 0.982 176.959 176.000 -0.039 0.000 0.841 324 Q CA -0.170 55.609 55.803 -0.039 0.000 1.078 324 Q CB 0.808 29.530 28.738 -0.025 0.000 1.169 324 Q HN 0.618 nan 8.270 nan 0.000 0.475 325 L N 2.148 123.340 121.223 -0.052 0.000 2.380 325 L HA 0.117 4.457 4.340 0.000 0.000 0.273 325 L C 0.980 177.829 176.870 -0.036 0.000 1.138 325 L CA -0.100 54.714 54.840 -0.043 0.000 0.832 325 L CB 0.752 42.779 42.059 -0.052 0.000 1.124 325 L HN 0.134 nan 8.230 nan 0.000 0.454 326 S N 0.904 116.592 115.700 -0.020 0.000 2.645 326 S HA 0.159 4.629 4.470 0.000 0.000 0.266 326 S C 1.152 175.749 174.600 -0.005 0.000 1.258 326 S CA -0.365 57.829 58.200 -0.010 0.000 0.990 326 S CB 1.397 64.595 63.200 -0.004 0.000 0.967 326 S HN 0.670 nan 8.310 nan 0.000 0.556 327 T N 1.963 116.521 114.554 0.006 0.000 2.653 327 T HA -0.209 4.141 4.350 0.000 0.000 0.268 327 T C 1.736 176.444 174.700 0.013 0.000 1.035 327 T CA 2.321 64.430 62.100 0.015 0.000 1.154 327 T CB -0.966 67.914 68.868 0.021 0.000 0.862 327 T HN 0.805 nan 8.240 nan 0.000 0.441 328 N N 0.955 119.662 118.700 0.011 0.000 2.166 328 N HA -0.123 4.617 4.740 0.000 0.000 0.186 328 N C 1.430 176.948 175.510 0.012 0.000 1.019 328 N CA 1.200 54.258 53.050 0.013 0.000 0.856 328 N CB -0.241 38.253 38.487 0.010 0.000 0.993 328 N HN 0.223 nan 8.380 nan 0.000 0.426 329 D N -0.452 119.952 120.400 0.007 0.000 2.178 329 D HA -0.106 4.534 4.640 0.000 0.000 0.201 329 D C 1.364 177.670 176.300 0.010 0.000 0.980 329 D CA 0.667 54.671 54.000 0.006 0.000 0.842 329 D CB -0.008 40.790 40.800 -0.004 0.000 0.948 329 D HN 0.263 nan 8.370 nan 0.000 0.472 330 L N 0.313 121.541 121.223 0.008 0.000 2.354 330 L HA 0.233 4.573 4.340 0.000 0.000 0.212 330 L C 1.114 177.997 176.870 0.021 0.000 1.091 330 L CA 0.348 55.194 54.840 0.010 0.000 0.828 330 L CB -0.334 41.726 42.059 0.002 0.000 0.973 330 L HN 0.046 nan 8.230 nan 0.000 0.461 331 I N -4.152 116.432 120.570 0.024 0.000 3.062 331 I HA 0.656 4.826 4.170 0.000 0.000 0.318 331 I C 1.310 177.447 176.117 0.033 0.000 1.026 331 I CA -0.132 61.185 61.300 0.029 0.000 1.096 331 I CB 1.010 39.026 38.000 0.027 0.000 1.348 331 I HN 0.187 nan 8.210 nan 0.000 0.543 332 G N 1.698 110.520 108.800 0.036 0.000 2.179 332 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 332 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 332 G C 0.542 175.475 174.900 0.055 0.000 0.977 332 G CA -0.052 45.074 45.100 0.042 0.000 0.641 332 G HN 1.343 nan 8.290 nan 0.000 0.533 333 G N -0.384 108.449 108.800 0.055 0.000 2.432 333 G HA2 0.521 4.481 3.960 0.000 0.000 0.239 333 G HA3 0.521 4.481 3.960 0.000 0.000 0.239 333 G C 1.036 175.984 174.900 0.079 0.000 1.291 333 G CA 1.159 46.302 45.100 0.072 0.000 0.863 333 G HN 1.329 nan 8.290 nan 0.000 0.560 334 T N -1.509 113.115 114.554 0.117 0.000 2.986 334 T HA 0.403 4.754 4.350 0.000 0.000 0.264 334 T C -0.030 174.788 174.700 0.196 0.000 0.964 334 T CA -0.108 62.068 62.100 0.126 0.000 0.895 334 T CB 0.143 69.091 68.868 0.134 0.000 1.163 334 T HN 0.622 nan 8.240 nan 0.000 0.517 335 F N 0.787 120.740 119.950 0.005 0.000 2.725 335 F HA 0.539 5.066 4.527 0.000 0.000 0.309 335 F C -2.039 173.785 175.800 0.040 0.000 1.132 335 F CA -0.351 57.645 58.000 -0.007 0.000 0.957 335 F CB 1.571 40.544 39.000 -0.045 0.000 1.286 335 F HN -0.029 nan 8.300 nan 0.000 0.440 336 T N 5.025 119.329 114.554 -0.417 0.000 2.912 336 T HA 0.691 5.041 4.350 0.000 0.000 0.299 336 T C -1.420 173.160 174.700 -0.199 0.000 1.052 336 T CA -0.627 61.372 62.100 -0.168 0.000 0.996 336 T CB 1.903 70.691 68.868 -0.132 0.000 1.070 336 T HN 0.555 nan 8.240 nan 0.000 0.465 337 L N 1.700 122.937 121.223 0.024 0.000 2.386 337 L HA 0.732 5.072 4.340 0.000 0.000 0.271 337 L C -0.211 176.679 176.870 0.035 0.000 0.993 337 L CA -0.869 54.004 54.840 0.055 0.000 0.819 337 L CB 2.206 44.396 42.059 0.218 0.000 1.294 337 L HN 0.576 nan 8.230 nan 0.000 0.414 338 S N 1.786 117.476 115.700 -0.016 0.000 2.640 338 S HA 0.278 4.748 4.470 0.000 0.000 0.320 338 S C -0.362 174.236 174.600 -0.003 0.000 1.097 338 S CA -0.645 57.552 58.200 -0.005 0.000 1.092 338 S CB 0.576 63.756 63.200 -0.034 0.000 0.988 338 S HN 0.581 nan 8.310 nan 0.000 0.470 339 N N 5.034 123.765 118.700 0.052 0.000 3.050 339 N HA 0.115 4.855 4.740 0.000 0.000 0.289 339 N C 1.330 176.862 175.510 0.036 0.000 1.209 339 N CA -0.500 52.594 53.050 0.074 0.000 1.154 339 N CB -0.475 38.107 38.487 0.159 0.000 1.444 339 N HN 0.818 nan 8.380 nan 0.000 0.529 340 I N -1.271 119.293 120.570 -0.010 0.000 2.361 340 I HA 0.043 4.213 4.170 0.000 0.000 0.251 340 I C 1.822 177.932 176.117 -0.011 0.000 1.133 340 I CA 1.106 62.395 61.300 -0.018 0.000 1.413 340 I CB -0.354 37.619 38.000 -0.044 0.000 1.073 340 I HN 0.235 nan 8.210 nan 0.000 0.424 341 G N 1.246 110.038 108.800 -0.013 0.000 2.559 341 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 341 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 341 G C 1.719 176.634 174.900 0.025 0.000 1.126 341 G CA 0.799 45.892 45.100 -0.012 0.000 0.778 341 G HN 0.623 nan 8.290 nan 0.000 0.543 342 S N -0.061 115.670 115.700 0.052 0.000 2.442 342 S HA 0.030 4.500 4.470 0.000 0.000 0.236 342 S C 2.048 176.672 174.600 0.039 0.000 1.007 342 S CA 0.928 59.167 58.200 0.064 0.000 0.965 342 S CB -0.137 63.109 63.200 0.077 0.000 0.773 342 S HN 0.385 nan 8.310 nan 0.000 0.504 343 I N 0.438 121.020 120.570 0.021 0.000 3.136 343 I HA 0.438 4.608 4.170 0.000 0.000 0.262 343 I C 1.370 177.486 176.117 -0.002 0.000 1.132 343 I CA 0.528 61.835 61.300 0.011 0.000 1.450 343 I CB 0.339 38.344 38.000 0.008 0.000 1.315 343 I HN 0.514 nan 8.210 nan 0.000 0.460 344 G N -0.586 108.207 108.800 -0.013 0.000 2.342 344 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 344 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 344 G C -0.905 173.969 174.900 -0.043 0.000 1.313 344 G CA -0.064 45.020 45.100 -0.026 0.000 0.830 344 G HN 0.559 nan 8.290 nan 0.000 0.506 345 G N -2.380 106.386 108.800 -0.056 0.000 2.555 345 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 345 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 345 G C 0.343 175.174 174.900 -0.116 0.000 1.275 345 G CA 0.693 45.751 45.100 -0.070 0.000 0.871 345 G HN 2.157 nan 8.290 nan 0.000 0.603 346 T N -2.539 111.929 114.554 -0.144 0.000 3.409 346 T HA 0.513 4.863 4.350 0.000 0.000 0.188 346 T C 0.898 175.377 174.700 -0.368 0.000 0.929 346 T CA 0.657 62.586 62.100 -0.286 0.000 1.184 346 T CB 0.171 68.870 68.868 -0.281 0.000 1.570 346 T HN 0.800 nan 8.240 nan 0.000 0.367 347 Y N 2.131 122.370 120.300 -0.101 0.000 2.334 347 Y HA 0.749 5.299 4.550 0.000 0.000 0.325 347 Y C 0.686 176.520 175.900 -0.109 0.000 1.308 347 Y CA -0.269 57.759 58.100 -0.120 0.000 1.389 347 Y CB 0.818 39.208 38.460 -0.117 0.000 1.328 347 Y HN 0.874 nan 8.280 nan 0.000 0.532 348 A N 0.911 123.774 122.820 0.072 0.000 2.586 348 A HA 0.586 4.906 4.320 0.000 0.000 0.290 348 A C -1.620 175.952 177.584 -0.021 0.000 1.086 348 A CA -1.002 51.033 52.037 -0.003 0.000 0.665 348 A CB 1.846 20.819 19.000 -0.044 0.000 1.279 348 A HN 0.496 nan 8.150 nan 0.000 0.423 349 K N 2.019 122.400 120.400 -0.032 0.000 2.478 349 K HA 0.399 4.720 4.320 0.000 0.000 0.236 349 K C -2.616 173.969 176.600 -0.025 0.000 1.021 349 K CA -1.526 54.742 56.287 -0.032 0.000 1.010 349 K CB 0.829 33.303 32.500 -0.043 0.000 1.331 349 K HN 0.604 nan 8.250 nan 0.000 0.470 350 P HA 0.107 nan 4.420 nan 0.000 0.274 350 P C -0.342 176.992 177.300 0.057 0.000 1.231 350 P CA -0.505 62.592 63.100 -0.005 0.000 0.790 350 P CB 0.999 32.680 31.700 -0.031 0.000 0.951 351 V N 4.029 123.973 119.914 0.049 0.000 2.406 351 V HA 0.149 4.269 4.120 0.000 0.000 0.272 351 V C 1.042 177.248 176.094 0.186 0.000 1.043 351 V CA -0.548 61.830 62.300 0.130 0.000 0.915 351 V CB 0.221 32.060 31.823 0.027 0.000 0.988 351 V HN 0.404 nan 8.190 nan 0.000 0.466 352 I N 5.396 126.169 120.570 0.338 0.000 2.813 352 I HA 0.041 4.211 4.170 0.000 0.000 0.287 352 I C 0.042 176.190 176.117 0.051 0.000 1.196 352 I CA 0.355 61.683 61.300 0.048 0.000 1.421 352 I CB 0.327 38.213 38.000 -0.191 0.000 1.365 352 I HN 0.399 nan 8.210 nan 0.000 0.591 353 L N 7.776 128.995 121.223 -0.006 0.000 2.283 353 L HA 0.386 4.726 4.340 0.000 0.000 0.281 353 L C -2.270 174.599 176.870 -0.002 0.000 1.033 353 L CA -1.945 52.899 54.840 0.007 0.000 0.848 353 L CB 0.589 42.648 42.059 -0.001 0.000 1.226 353 L HN 0.295 nan 8.230 nan 0.000 0.429 354 P HA 0.063 nan 4.420 nan 0.000 0.266 354 P C -2.067 175.236 177.300 0.005 0.000 1.195 354 P CA -0.779 62.322 63.100 0.003 0.000 0.768 354 P CB 0.070 31.779 31.700 0.015 0.000 0.838 355 P HA 0.187 nan 4.420 nan 0.000 0.259 355 P C -0.244 177.041 177.300 -0.025 0.000 1.530 355 P CA -0.037 63.055 63.100 -0.012 0.000 1.022 355 P CB 0.406 32.100 31.700 -0.010 0.000 1.514 356 E N 0.052 120.237 120.200 -0.024 0.000 2.409 356 E HA 0.096 4.447 4.350 0.000 0.000 0.257 356 E C 1.115 177.676 176.600 -0.065 0.000 1.150 356 E CA -0.208 56.170 56.400 -0.036 0.000 0.942 356 E CB 0.979 30.656 29.700 -0.037 0.000 0.979 356 E HN -0.045 nan 8.360 nan 0.000 0.447 357 V N -2.539 117.332 119.914 -0.071 0.000 3.605 357 V HA 0.561 4.681 4.120 0.000 0.000 0.284 357 V C 0.246 176.271 176.094 -0.113 0.000 1.386 357 V CA 0.293 62.536 62.300 -0.094 0.000 1.053 357 V CB 0.096 31.866 31.823 -0.090 0.000 0.857 357 V HN 0.554 nan 8.190 nan 0.000 0.436 358 A N 0.142 122.883 122.820 -0.130 0.000 2.594 358 A HA 0.893 5.214 4.320 0.000 0.000 0.295 358 A C -1.435 175.920 177.584 -0.382 0.000 1.071 358 A CA -0.495 51.434 52.037 -0.180 0.000 0.685 358 A CB 2.398 21.349 19.000 -0.083 0.000 1.285 358 A HN 0.589 nan 8.150 nan 0.000 0.405 359 I N 0.417 120.819 120.570 -0.279 0.000 2.752 359 I HA 0.716 4.886 4.170 0.000 0.000 0.295 359 I C -0.173 175.921 176.117 -0.039 0.000 1.219 359 I CA -0.387 60.731 61.300 -0.303 0.000 1.030 359 I CB 2.210 40.113 38.000 -0.162 0.000 1.259 359 I HN 0.938 nan 8.210 nan 0.000 0.423 360 G N 5.083 113.836 108.800 -0.078 0.000 2.452 360 G HA2 0.772 4.732 3.960 0.000 0.000 0.324 360 G HA3 0.772 4.732 3.960 0.000 0.000 0.324 360 G C -1.456 173.223 174.900 -0.369 0.000 1.214 360 G CA -0.576 44.329 45.100 -0.325 0.000 0.947 360 G HN 0.823 nan 8.290 nan 0.000 0.478 361 A N 1.927 124.492 122.820 -0.424 0.000 2.303 361 A HA 0.757 5.077 4.320 0.000 0.000 0.320 361 A C -0.414 176.961 177.584 -0.350 0.000 1.192 361 A CA -0.535 51.331 52.037 -0.286 0.000 0.821 361 A CB 0.771 19.658 19.000 -0.188 0.000 1.188 361 A HN 0.674 nan 8.150 nan 0.000 0.492 362 L N 2.841 123.914 121.223 -0.251 0.000 2.282 362 L HA 0.637 4.977 4.340 0.000 0.000 0.288 362 L C 1.006 177.773 176.870 -0.173 0.000 1.033 362 L CA -0.338 54.349 54.840 -0.254 0.000 0.807 362 L CB 1.509 43.426 42.059 -0.237 0.000 1.209 362 L HN 0.778 nan 8.230 nan 0.000 0.423 363 G N 1.237 109.909 108.800 -0.214 0.000 2.537 363 G HA2 0.428 4.388 3.960 0.000 0.000 0.297 363 G HA3 0.428 4.388 3.960 0.000 0.000 0.297 363 G C -0.427 174.388 174.900 -0.143 0.000 1.310 363 G CA -0.498 44.490 45.100 -0.186 0.000 1.027 363 G HN 0.461 nan 8.290 nan 0.000 0.505 364 T N 0.749 115.226 114.554 -0.129 0.000 2.870 364 T HA 0.211 4.561 4.350 0.000 0.000 0.300 364 T C 0.588 175.210 174.700 -0.131 0.000 0.989 364 T CA 0.243 62.283 62.100 -0.099 0.000 1.139 364 T CB 0.468 69.288 68.868 -0.080 0.000 0.920 364 T HN 0.241 nan 8.240 nan 0.000 0.537 365 I N 5.153 125.641 120.570 -0.137 0.000 2.517 365 I HA 0.211 4.381 4.170 0.000 0.000 0.285 365 I C 0.830 176.874 176.117 -0.122 0.000 1.106 365 I CA 0.193 61.391 61.300 -0.169 0.000 1.402 365 I CB -0.001 37.833 38.000 -0.276 0.000 1.399 365 I HN 0.553 nan 8.210 nan 0.000 0.535 366 K N 5.259 125.591 120.400 -0.113 0.000 2.509 366 K HA 0.831 5.151 4.320 0.000 0.000 0.266 366 K C -1.389 175.164 176.600 -0.078 0.000 0.987 366 K CA -1.060 55.177 56.287 -0.084 0.000 0.868 366 K CB 1.827 34.282 32.500 -0.076 0.000 1.421 366 K HN 0.416 nan 8.250 nan 0.000 0.444 367 A N 2.589 125.371 122.820 -0.062 0.000 2.354 367 A HA 0.543 4.863 4.320 0.000 0.000 0.281 367 A C -0.520 177.026 177.584 -0.062 0.000 1.174 367 A CA -0.585 51.417 52.037 -0.058 0.000 0.828 367 A CB -0.140 18.833 19.000 -0.045 0.000 1.099 367 A HN 0.592 nan 8.150 nan 0.000 0.516 368 L N 3.444 124.625 121.223 -0.070 0.000 2.388 368 L HA 0.439 4.779 4.340 0.000 0.000 0.264 368 L C -2.539 174.275 176.870 -0.093 0.000 0.998 368 L CA -2.325 52.469 54.840 -0.078 0.000 0.817 368 L CB 2.709 44.720 42.059 -0.080 0.000 1.338 368 L HN 0.407 nan 8.230 nan 0.000 0.414 369 P HA 0.230 nan 4.420 nan 0.000 0.271 369 P C -1.096 176.077 177.300 -0.212 0.000 1.226 369 P CA -0.214 62.795 63.100 -0.152 0.000 0.765 369 P CB 0.547 32.151 31.700 -0.161 0.000 0.835 370 R N 2.393 122.758 120.500 -0.225 0.000 2.698 370 R HA 0.444 4.784 4.340 0.000 0.000 0.275 370 R C -0.731 175.429 176.300 -0.233 0.000 1.001 370 R CA -0.881 55.078 56.100 -0.235 0.000 0.896 370 R CB 0.883 31.122 30.300 -0.101 0.000 1.218 370 R HN 0.294 nan 8.270 nan 0.000 0.462 371 F N 2.569 122.515 119.950 -0.006 0.000 2.456 371 F HA 0.115 4.642 4.527 0.000 0.000 0.358 371 F C 1.514 177.311 175.800 -0.006 0.000 1.095 371 F CA -0.390 57.607 58.000 -0.004 0.000 1.216 371 F CB 0.311 39.311 39.000 -0.001 0.000 1.125 371 F HN 0.449 nan 8.300 nan 0.000 0.549 372 N N 2.441 121.266 118.700 0.209 0.000 2.322 372 N HA -0.002 4.738 4.740 0.000 0.000 0.270 372 N C 0.943 176.513 175.510 0.100 0.000 1.286 372 N CA -0.269 52.851 53.050 0.116 0.000 0.948 372 N CB 0.121 38.650 38.487 0.070 0.000 1.164 372 N HN 0.599 nan 8.380 nan 0.000 0.551 373 E N 0.055 120.288 120.200 0.055 0.000 2.338 373 E HA -0.186 4.164 4.350 0.000 0.000 0.197 373 E C 0.612 177.221 176.600 0.014 0.000 1.007 373 E CA 1.269 57.687 56.400 0.030 0.000 0.849 373 E CB -0.315 29.398 29.700 0.022 0.000 0.774 373 E HN 0.690 nan 8.360 nan 0.000 0.506 374 K N -0.051 120.363 120.400 0.023 0.000 2.365 374 K HA 0.107 4.427 4.320 0.000 0.000 0.197 374 K C 1.061 177.658 176.600 -0.004 0.000 1.042 374 K CA 0.664 56.958 56.287 0.011 0.000 0.987 374 K CB 0.126 32.639 32.500 0.021 0.000 0.779 374 K HN 0.334 nan 8.250 nan 0.000 0.484 375 G N 1.667 110.472 108.800 0.008 0.000 2.132 375 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 375 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 375 G C -0.567 174.406 174.900 0.121 0.000 1.000 375 G CA -0.168 44.895 45.100 -0.061 0.000 0.693 375 G HN 0.329 nan 8.290 nan 0.000 0.515 376 E N -0.562 119.753 120.200 0.191 0.000 2.242 376 E HA 0.513 4.863 4.350 0.000 0.000 0.275 376 E C 0.357 177.107 176.600 0.249 0.000 1.002 376 E CA -0.881 55.635 56.400 0.194 0.000 0.841 376 E CB 2.090 31.847 29.700 0.096 0.000 1.109 376 E HN 0.079 nan 8.360 nan 0.000 0.394 377 V N 3.260 123.265 119.914 0.152 0.000 2.439 377 V HA 0.027 4.147 4.120 0.000 0.000 0.271 377 V C -0.136 175.942 176.094 -0.026 0.000 1.040 377 V CA -0.222 62.063 62.300 -0.024 0.000 1.002 377 V CB -0.228 31.542 31.823 -0.087 0.000 1.000 377 V HN 0.772 nan 8.190 nan 0.000 0.477 378 C N 4.580 123.852 119.300 -0.047 0.000 2.470 378 C HA 0.464 4.924 4.460 0.000 0.000 0.341 378 C C 0.467 175.424 174.990 -0.055 0.000 1.190 378 C CA -1.325 57.674 59.018 -0.032 0.000 1.904 378 C CB 1.528 29.263 27.740 -0.008 0.000 2.354 378 C HN 0.848 nan 8.230 nan 0.000 0.509 379 K N 1.506 121.881 120.400 -0.041 0.000 2.349 379 K HA 0.506 4.826 4.320 0.000 0.000 0.288 379 K C -0.392 176.181 176.600 -0.044 0.000 1.058 379 K CA 0.157 56.417 56.287 -0.045 0.000 0.953 379 K CB 0.257 32.737 32.500 -0.034 0.000 0.997 379 K HN 0.854 nan 8.250 nan 0.000 0.477 380 A N 4.437 127.224 122.820 -0.054 0.000 2.355 380 A HA 0.298 4.618 4.320 0.000 0.000 0.317 380 A C -1.117 176.430 177.584 -0.060 0.000 1.094 380 A CA -0.889 51.117 52.037 -0.053 0.000 0.764 380 A CB 1.289 20.257 19.000 -0.054 0.000 1.230 380 A HN 0.642 nan 8.150 nan 0.000 0.448 381 Q N 2.370 122.133 119.800 -0.062 0.000 2.361 381 Q HA 0.292 4.632 4.340 0.000 0.000 0.250 381 Q C -0.543 175.401 176.000 -0.093 0.000 1.023 381 Q CA 0.017 55.774 55.803 -0.078 0.000 0.915 381 Q CB 0.758 29.450 28.738 -0.078 0.000 1.238 381 Q HN 0.543 nan 8.270 nan 0.000 0.451 382 I N 2.822 123.332 120.570 -0.099 0.000 2.412 382 I HA 0.447 4.617 4.170 0.000 0.000 0.296 382 I C 0.110 176.145 176.117 -0.137 0.000 0.987 382 I CA -0.630 60.607 61.300 -0.105 0.000 1.180 382 I CB 1.287 39.231 38.000 -0.094 0.000 1.340 382 I HN 0.516 nan 8.210 nan 0.000 0.455 383 M N 5.797 125.310 119.600 -0.145 0.000 2.395 383 M HA 0.437 4.918 4.480 0.000 0.000 0.307 383 M C -1.190 174.986 176.300 -0.206 0.000 1.091 383 M CA -0.484 54.706 55.300 -0.182 0.000 0.919 383 M CB 2.179 34.670 32.600 -0.182 0.000 1.662 383 M HN 0.532 nan 8.290 nan 0.000 0.440 384 N N 1.631 120.146 118.700 -0.307 0.000 2.508 384 N HA 0.574 5.314 4.740 0.000 0.000 0.285 384 N C -1.458 173.860 175.510 -0.320 0.000 1.144 384 N CA -0.614 52.193 53.050 -0.406 0.000 0.978 384 N CB 2.317 40.259 38.487 -0.909 0.000 1.180 384 N HN 0.357 nan 8.380 nan 0.000 0.484 385 V N 0.713 120.475 119.914 -0.253 0.000 2.709 385 V HA 0.547 4.667 4.120 0.000 0.000 0.308 385 V C -1.145 174.715 176.094 -0.391 0.000 1.062 385 V CA -0.353 61.697 62.300 -0.418 0.000 0.901 385 V CB 1.815 33.336 31.823 -0.503 0.000 1.003 385 V HN 0.693 nan 8.190 nan 0.000 0.425 386 S N 6.411 121.816 115.700 -0.491 0.000 2.640 386 S HA 0.549 5.019 4.470 0.000 0.000 0.320 386 S C -1.233 173.127 174.600 -0.401 0.000 1.097 386 S CA -0.403 57.618 58.200 -0.299 0.000 1.092 386 S CB 0.744 63.872 63.200 -0.120 0.000 0.988 386 S HN 0.709 nan 8.310 nan 0.000 0.470 387 W N 1.769 123.064 121.300 -0.009 0.000 2.438 387 W HA 0.581 5.242 4.660 0.000 0.000 0.324 387 W C 0.388 176.888 176.519 -0.031 0.000 1.119 387 W CA -0.580 56.763 57.345 -0.004 0.000 1.221 387 W CB 0.936 30.455 29.460 0.099 0.000 1.253 387 W HN 0.352 nan 8.180 nan 0.000 0.555 388 S N 1.663 117.478 115.700 0.192 0.000 2.473 388 S HA 0.850 5.320 4.470 0.000 0.000 0.307 388 S C -0.598 174.047 174.600 0.075 0.000 1.094 388 S CA -0.699 57.574 58.200 0.123 0.000 1.070 388 S CB 1.340 64.636 63.200 0.160 0.000 1.019 388 S HN 0.530 nan 8.310 nan 0.000 0.480 389 A N 1.819 124.686 122.820 0.078 0.000 2.475 389 A HA 0.620 4.940 4.320 0.000 0.000 0.301 389 A C -1.075 176.498 177.584 -0.018 0.000 1.059 389 A CA -0.746 51.298 52.037 0.012 0.000 0.710 389 A CB 1.013 20.041 19.000 0.048 0.000 1.288 389 A HN 0.645 nan 8.150 nan 0.000 0.408 390 D N 0.735 121.080 120.400 -0.092 0.000 2.342 390 D HA 0.014 4.654 4.640 0.000 0.000 0.260 390 D C 0.612 176.916 176.300 0.006 0.000 1.278 390 D CA 0.351 54.307 54.000 -0.074 0.000 0.910 390 D CB 0.202 40.945 40.800 -0.095 0.000 1.079 390 D HN 0.566 nan 8.370 nan 0.000 0.496 391 H N 4.442 123.510 119.070 -0.003 0.000 2.555 391 H HA 0.090 4.646 4.556 0.000 0.000 0.269 391 H C 1.372 176.668 175.328 -0.053 0.000 0.988 391 H CA 0.583 56.609 56.048 -0.036 0.000 1.178 391 H CB 0.458 30.202 29.762 -0.029 0.000 1.373 391 H HN 0.471 nan 8.280 nan 0.000 0.588 392 R N -0.136 120.431 120.500 0.110 0.000 2.120 392 R HA -0.082 4.258 4.340 0.000 0.000 0.234 392 R C 1.620 177.943 176.300 0.038 0.000 1.123 392 R CA 1.889 58.023 56.100 0.056 0.000 0.975 392 R CB 0.137 30.450 30.300 0.022 0.000 0.866 392 R HN 0.385 nan 8.270 nan 0.000 0.446 393 I N -3.020 117.555 120.570 0.008 0.000 4.592 393 I HA 0.232 4.402 4.170 0.000 0.000 0.329 393 I C -0.070 176.013 176.117 -0.057 0.000 1.309 393 I CA -0.222 61.064 61.300 -0.023 0.000 1.243 393 I CB 0.692 38.660 38.000 -0.053 0.000 1.241 393 I HN -0.197 nan 8.210 nan 0.000 0.434 394 I N 4.124 124.629 120.570 -0.108 0.000 2.330 394 I HA 0.292 4.462 4.170 0.000 0.000 0.289 394 I C -0.561 175.304 176.117 -0.419 0.000 1.001 394 I CA -0.445 60.737 61.300 -0.196 0.000 1.193 394 I CB 0.697 38.588 38.000 -0.182 0.000 1.345 394 I HN 0.219 nan 8.210 nan 0.000 0.461 395 D N 4.239 124.432 120.400 -0.346 0.000 2.423 395 D HA 0.258 4.898 4.640 0.000 0.000 0.255 395 D C 1.252 177.228 176.300 -0.540 0.000 1.174 395 D CA -0.521 53.191 54.000 -0.479 0.000 1.008 395 D CB 0.913 41.621 40.800 -0.153 0.000 1.101 395 D HN 0.525 nan 8.370 nan 0.000 0.516 396 G N -0.709 107.764 108.800 -0.545 0.000 2.403 396 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 396 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 396 G C 1.454 176.232 174.900 -0.204 0.000 1.154 396 G CA 0.952 45.809 45.100 -0.405 0.000 0.784 396 G HN 0.650 nan 8.290 nan 0.000 0.538 397 A N 0.556 123.280 122.820 -0.160 0.000 1.902 397 A HA -0.037 4.283 4.320 0.000 0.000 0.217 397 A C 2.527 179.996 177.584 -0.192 0.000 1.181 397 A CA 2.472 54.433 52.037 -0.127 0.000 0.623 397 A CB -1.005 17.961 19.000 -0.056 0.000 0.818 397 A HN 0.286 nan 8.150 nan 0.000 0.443 398 T N -0.722 113.718 114.554 -0.190 0.000 2.684 398 T HA -0.157 4.193 4.350 0.000 0.000 0.267 398 T C 1.866 176.317 174.700 -0.416 0.000 1.036 398 T CA 1.615 63.568 62.100 -0.246 0.000 1.148 398 T CB -0.618 68.177 68.868 -0.121 0.000 0.863 398 T HN 0.257 nan 8.240 nan 0.000 0.436 399 V N 0.709 120.415 119.914 -0.346 0.000 2.427 399 V HA -0.126 3.994 4.120 0.000 0.000 0.248 399 V C 2.572 178.324 176.094 -0.570 0.000 1.051 399 V CA 2.357 64.429 62.300 -0.381 0.000 1.048 399 V CB -0.454 31.263 31.823 -0.177 0.000 0.666 399 V HN 0.520 nan 8.190 nan 0.000 0.456 400 S N -0.361 114.938 115.700 -0.669 0.000 2.357 400 S HA -0.153 4.318 4.470 0.000 0.000 0.221 400 S C 2.111 176.490 174.600 -0.368 0.000 1.031 400 S CA 1.500 59.251 58.200 -0.749 0.000 0.982 400 S CB -0.330 62.576 63.200 -0.490 0.000 0.853 400 S HN 0.683 nan 8.310 nan 0.000 0.458 401 R N -0.367 119.912 120.500 -0.369 0.000 2.091 401 R HA -0.095 4.245 4.340 0.000 0.000 0.238 401 R C 2.159 178.107 176.300 -0.586 0.000 1.136 401 R CA 1.842 57.720 56.100 -0.369 0.000 0.959 401 R CB -0.679 29.443 30.300 -0.297 0.000 0.856 401 R HN 0.568 nan 8.270 nan 0.000 0.437 402 F N 1.184 120.481 119.950 -1.089 0.000 2.134 402 F HA -0.212 4.315 4.527 0.000 0.000 0.299 402 F C 2.565 178.167 175.800 -0.331 0.000 1.097 402 F CA 1.804 59.315 58.000 -0.815 0.000 1.264 402 F CB -0.503 38.013 39.000 -0.806 0.000 1.001 402 F HN -0.098 nan 8.300 nan 0.000 0.479 403 S N 0.433 115.870 115.700 -0.438 0.000 2.368 403 S HA -0.205 4.265 4.470 0.000 0.000 0.225 403 S C 1.923 176.593 174.600 0.117 0.000 1.030 403 S CA 1.650 59.761 58.200 -0.148 0.000 0.999 403 S CB -0.598 62.760 63.200 0.263 0.000 0.844 403 S HN 0.525 nan 8.310 nan 0.000 0.459 404 N N 1.350 120.084 118.700 0.056 0.000 2.149 404 N HA -0.080 4.660 4.740 0.000 0.000 0.188 404 N C 1.540 177.081 175.510 0.051 0.000 1.019 404 N CA 1.087 54.192 53.050 0.092 0.000 0.857 404 N CB -0.662 37.861 38.487 0.060 0.000 0.997 404 N HN 0.376 nan 8.380 nan 0.000 0.426 405 L N -0.633 120.583 121.223 -0.011 0.000 2.068 405 L HA 0.017 4.357 4.340 0.000 0.000 0.204 405 L C 2.089 178.963 176.870 0.007 0.000 1.076 405 L CA 1.264 56.080 54.840 -0.040 0.000 0.753 405 L CB -0.973 41.125 42.059 0.065 0.000 0.910 405 L HN 0.234 nan 8.230 nan 0.000 0.439 406 W N 1.208 122.395 121.300 -0.189 0.000 2.302 406 W HA -0.324 4.336 4.660 0.000 0.000 0.320 406 W C 2.727 179.320 176.519 0.123 0.000 1.241 406 W CA 2.994 60.318 57.345 -0.036 0.000 1.264 406 W CB -0.300 28.989 29.460 -0.286 0.000 1.154 406 W HN 0.176 nan 8.180 nan 0.000 0.483 407 K N 0.261 120.791 120.400 0.216 0.000 2.057 407 K HA -0.213 4.107 4.320 0.000 0.000 0.207 407 K C 2.303 178.880 176.600 -0.037 0.000 1.049 407 K CA 2.149 58.455 56.287 0.031 0.000 0.931 407 K CB -0.593 32.050 32.500 0.238 0.000 0.714 407 K HN 0.304 nan 8.250 nan 0.000 0.440 408 S N -0.206 115.492 115.700 -0.004 0.000 2.370 408 S HA -0.193 4.277 4.470 0.000 0.000 0.226 408 S C 1.938 176.524 174.600 -0.024 0.000 1.033 408 S CA 1.016 59.209 58.200 -0.011 0.000 1.011 408 S CB -0.720 62.514 63.200 0.055 0.000 0.852 408 S HN 0.349 nan 8.310 nan 0.000 0.457 409 Y N 1.741 122.074 120.300 0.056 0.000 2.293 409 Y HA 0.227 4.777 4.550 0.000 0.000 0.291 409 Y C 2.189 178.042 175.900 -0.078 0.000 1.137 409 Y CA 0.267 58.394 58.100 0.045 0.000 1.202 409 Y CB -0.402 38.092 38.460 0.056 0.000 0.990 409 Y HN 0.259 nan 8.280 nan 0.000 0.537 410 L N -1.089 120.117 121.223 -0.028 0.000 2.249 410 L HA -0.035 4.305 4.340 0.000 0.000 0.207 410 L C 1.987 178.786 176.870 -0.118 0.000 1.090 410 L CA 0.746 55.519 54.840 -0.111 0.000 0.802 410 L CB -0.266 41.611 42.059 -0.302 0.000 0.947 410 L HN 0.122 nan 8.230 nan 0.000 0.453 411 E N 0.473 120.591 120.200 -0.137 0.000 2.216 411 E HA -0.025 4.325 4.350 0.000 0.000 0.192 411 E C 0.077 176.550 176.600 -0.211 0.000 0.988 411 E CA 0.563 56.877 56.400 -0.143 0.000 0.834 411 E CB 0.190 29.822 29.700 -0.113 0.000 0.772 411 E HN 0.473 nan 8.360 nan 0.000 0.479 412 N N 0.915 119.423 118.700 -0.319 0.000 2.790 412 N HA 0.137 4.877 4.740 0.000 0.000 0.256 412 N C -2.434 172.871 175.510 -0.342 0.000 1.409 412 N CA -1.042 51.691 53.050 -0.527 0.000 0.799 412 N CB 1.494 39.211 38.487 -1.284 0.000 1.170 412 N HN -0.069 nan 8.380 nan 0.000 0.507 413 P HA -0.096 nan 4.420 nan 0.000 0.223 413 P C 1.184 178.552 177.300 0.112 0.000 1.144 413 P CA 0.839 63.961 63.100 0.035 0.000 0.783 413 P CB 0.406 32.112 31.700 0.010 0.000 0.771 414 A N -1.899 120.970 122.820 0.081 0.000 2.123 414 A HA -0.077 4.243 4.320 0.000 0.000 0.214 414 A C 1.609 179.400 177.584 0.344 0.000 1.152 414 A CA 0.630 52.764 52.037 0.162 0.000 0.728 414 A CB -1.328 17.745 19.000 0.123 0.000 0.814 414 A HN 0.029 nan 8.150 nan 0.000 0.464 415 F N 0.085 120.125 119.950 0.150 0.000 2.216 415 F HA -0.125 4.402 4.527 0.000 0.000 0.300 415 F C 2.334 178.326 175.800 0.319 0.000 1.085 415 F CA 0.720 58.857 58.000 0.227 0.000 1.326 415 F CB -0.818 38.315 39.000 0.222 0.000 1.027 415 F HN 0.201 nan 8.300 nan 0.000 0.497 416 M N -1.122 118.731 119.600 0.422 0.000 2.123 416 M HA -0.180 4.300 4.480 0.000 0.000 0.263 416 M C 2.404 178.770 176.300 0.111 0.000 1.069 416 M CA 1.145 56.525 55.300 0.133 0.000 1.133 416 M CB -0.726 31.898 32.600 0.041 0.000 1.356 416 M HN 0.089 nan 8.290 nan 0.000 0.415 417 L N 0.633 121.937 121.223 0.135 0.000 2.064 417 L HA -0.305 4.035 4.340 0.000 0.000 0.216 417 L C 2.495 179.422 176.870 0.094 0.000 1.077 417 L CA 1.522 56.423 54.840 0.103 0.000 0.766 417 L CB -0.541 41.582 42.059 0.107 0.000 0.890 417 L HN 0.406 nan 8.230 nan 0.000 0.435 418 L N -0.516 120.782 121.223 0.126 0.000 2.013 418 L HA -0.302 4.038 4.340 0.000 0.000 0.212 418 L C 1.523 178.433 176.870 0.066 0.000 1.073 418 L CA 1.911 56.807 54.840 0.094 0.000 0.753 418 L CB -0.293 41.824 42.059 0.097 0.000 0.890 418 L HN 0.432 nan 8.230 nan 0.000 0.432 419 D N -1.295 119.148 120.400 0.071 0.000 2.469 419 D HA 0.217 4.857 4.640 0.000 0.000 0.213 419 D C 0.605 176.920 176.300 0.025 0.000 1.135 419 D CA -0.049 53.978 54.000 0.046 0.000 0.834 419 D CB 0.560 41.396 40.800 0.061 0.000 1.009 419 D HN 0.199 nan 8.370 nan 0.000 0.507 420 L N 0.945 122.181 121.223 0.020 0.000 2.452 420 L HA 0.241 4.581 4.340 0.000 0.000 0.267 420 L C 0.818 177.695 176.870 0.012 0.000 1.188 420 L CA 0.231 55.076 54.840 0.008 0.000 0.821 420 L CB 0.726 42.787 42.059 0.003 0.000 1.102 420 L HN -0.362 nan 8.230 nan 0.000 0.470 421 K N 0.000 120.404 120.400 0.007 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.291 56.287 0.006 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