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_G 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 -0.126 120.271 120.400 -0.004 0.000 2.443 189 K HA 0.472 4.792 4.320 0.000 0.000 0.251 189 K C -1.529 175.068 176.600 -0.006 0.000 0.972 189 K CA -1.025 55.259 56.287 -0.005 0.000 0.833 189 K CB 2.207 34.705 32.500 -0.004 0.000 1.317 189 K HN 0.401 nan 8.250 nan 0.000 0.441 190 D N 1.819 122.215 120.400 -0.006 0.000 2.424 190 D HA 0.099 4.739 4.640 0.000 0.000 0.244 190 D C -0.396 175.900 176.300 -0.007 0.000 1.134 190 D CA 0.281 54.277 54.000 -0.007 0.000 0.881 190 D CB 0.602 41.398 40.800 -0.007 0.000 1.191 190 D HN 0.167 nan 8.370 nan 0.000 0.445 191 R N 1.488 121.982 120.500 -0.009 0.000 2.320 191 R HA 0.330 4.670 4.340 0.000 0.000 0.319 191 R C -0.386 175.908 176.300 -0.010 0.000 0.969 191 R CA -0.612 55.483 56.100 -0.008 0.000 0.857 191 R CB 1.279 31.574 30.300 -0.009 0.000 1.160 191 R HN 0.265 nan 8.270 nan 0.000 0.491 192 T N 2.133 116.682 114.554 -0.009 0.000 2.910 192 T HA 0.198 4.548 4.350 0.000 0.000 0.293 192 T C -0.190 174.505 174.700 -0.009 0.000 1.015 192 T CA -0.242 61.853 62.100 -0.009 0.000 1.094 192 T CB 1.027 69.891 68.868 -0.007 0.000 0.968 192 T HN 0.560 nan 8.240 nan 0.000 0.521 193 E N 2.434 122.628 120.200 -0.011 0.000 2.406 193 E HA 0.292 4.642 4.350 0.000 0.000 0.297 193 E C -2.610 173.983 176.600 -0.011 0.000 0.917 193 E CA -1.466 54.928 56.400 -0.011 0.000 0.795 193 E CB 1.052 30.741 29.700 -0.017 0.000 1.285 193 E HN 0.394 nan 8.360 nan 0.000 0.400 194 P HA 0.063 nan 4.420 nan 0.000 0.268 194 P C -0.398 176.905 177.300 0.004 0.000 1.205 194 P CA -0.334 62.768 63.100 0.003 0.000 0.771 194 P CB 0.683 32.390 31.700 0.012 0.000 0.858 195 V N 3.929 123.846 119.914 0.005 0.000 2.470 195 V HA 0.163 4.284 4.120 0.000 0.000 0.276 195 V C 0.758 176.885 176.094 0.055 0.000 1.040 195 V CA 0.348 62.660 62.300 0.019 0.000 1.008 195 V CB -0.252 31.578 31.823 0.012 0.000 0.990 195 V HN 0.558 nan 8.190 nan 0.000 0.477 196 K N 2.929 123.396 120.400 0.111 0.000 2.464 196 K HA 0.674 4.994 4.320 0.000 0.000 0.253 196 K C 0.436 177.127 176.600 0.152 0.000 0.933 196 K CA 0.161 56.515 56.287 0.111 0.000 0.801 196 K CB 2.161 34.717 32.500 0.094 0.000 1.271 196 K HN 0.915 nan 8.250 nan 0.000 0.430 197 G N 1.869 110.724 108.800 0.090 0.000 2.528 197 G HA2 -0.355 3.605 3.960 0.000 0.000 0.262 197 G HA3 -0.355 3.605 3.960 0.000 0.000 0.262 197 G C 0.227 175.166 174.900 0.065 0.000 1.200 197 G CA 0.328 45.476 45.100 0.079 0.000 0.951 197 G HN 0.601 nan 8.290 nan 0.000 0.566 198 F N 1.529 121.401 119.950 -0.130 0.000 2.722 198 F HA 0.185 4.712 4.527 0.000 0.000 0.298 198 F C 2.285 177.994 175.800 -0.152 0.000 1.175 198 F CA 1.724 59.639 58.000 -0.141 0.000 1.462 198 F CB -0.147 38.754 39.000 -0.164 0.000 1.111 198 F HN 0.513 nan 8.300 nan 0.000 0.592 199 H N -1.070 118.036 119.070 0.059 0.000 2.502 199 H HA -0.010 4.546 4.556 0.000 0.000 0.283 199 H C 2.038 177.327 175.328 -0.064 0.000 1.015 199 H CA 0.803 56.854 56.048 0.006 0.000 1.298 199 H CB 0.148 29.928 29.762 0.030 0.000 1.411 199 H HN 0.172 nan 8.280 nan 0.000 0.556 200 K N 0.473 120.880 120.400 0.011 0.000 2.211 200 K HA -0.032 4.288 4.320 0.000 0.000 0.203 200 K C 2.352 178.867 176.600 -0.143 0.000 1.050 200 K CA 0.691 56.948 56.287 -0.051 0.000 0.945 200 K CB 0.046 32.519 32.500 -0.045 0.000 0.732 200 K HN 0.230 nan 8.250 nan 0.000 0.451 201 A N 1.576 124.210 122.820 -0.309 0.000 1.940 201 A HA -0.211 4.109 4.320 0.000 0.000 0.219 201 A C 2.091 179.533 177.584 -0.237 0.000 1.176 201 A CA 1.578 53.365 52.037 -0.415 0.000 0.631 201 A CB -0.402 18.007 19.000 -0.986 0.000 0.814 201 A HN 0.291 nan 8.150 nan 0.000 0.446 202 M N -0.579 118.925 119.600 -0.159 0.000 2.236 202 M HA -0.069 4.411 4.480 0.000 0.000 0.266 202 M C 1.915 178.187 176.300 -0.046 0.000 1.070 202 M CA 1.332 56.590 55.300 -0.068 0.000 1.137 202 M CB -0.147 32.452 32.600 -0.003 0.000 1.378 202 M HN 0.228 nan 8.290 nan 0.000 0.426 203 V N 1.433 121.323 119.914 -0.041 0.000 2.231 203 V HA -0.363 3.757 4.120 0.000 0.000 0.248 203 V C 2.181 178.253 176.094 -0.036 0.000 1.054 203 V CA 2.274 64.555 62.300 -0.031 0.000 1.015 203 V CB -1.069 30.740 31.823 -0.024 0.000 0.638 203 V HN 0.497 nan 8.190 nan 0.000 0.444 204 K N -0.155 120.214 120.400 -0.051 0.000 2.063 204 K HA -0.179 4.141 4.320 0.000 0.000 0.208 204 K C 2.212 178.788 176.600 -0.040 0.000 1.048 204 K CA 1.991 58.249 56.287 -0.047 0.000 0.928 204 K CB -0.619 31.845 32.500 -0.060 0.000 0.713 204 K HN 0.496 nan 8.250 nan 0.000 0.442 205 T N 1.296 115.820 114.554 -0.050 0.000 2.777 205 T HA -0.062 4.288 4.350 0.000 0.000 0.266 205 T C 1.823 176.516 174.700 -0.013 0.000 1.040 205 T CA 1.087 63.168 62.100 -0.032 0.000 1.141 205 T CB 0.010 68.856 68.868 -0.037 0.000 0.868 205 T HN 0.111 nan 8.240 nan 0.000 0.444 206 M N 1.018 120.609 119.600 -0.016 0.000 2.334 206 M HA 0.131 4.611 4.480 0.000 0.000 0.266 206 M C 2.527 178.823 176.300 -0.007 0.000 1.082 206 M CA 0.810 56.105 55.300 -0.009 0.000 1.141 206 M CB -1.023 31.567 32.600 -0.017 0.000 1.380 206 M HN 0.131 nan 8.290 nan 0.000 0.440 207 S N 1.301 116.994 115.700 -0.011 0.000 2.382 207 S HA -0.043 4.427 4.470 0.000 0.000 0.228 207 S C 2.070 176.671 174.600 0.002 0.000 1.027 207 S CA 1.296 59.492 58.200 -0.008 0.000 0.991 207 S CB -0.260 62.933 63.200 -0.012 0.000 0.823 207 S HN 0.558 nan 8.310 nan 0.000 0.469 208 A N 1.303 124.124 122.820 0.003 0.000 1.968 208 A HA 0.267 4.588 4.320 0.000 0.000 0.217 208 A C 2.254 179.857 177.584 0.031 0.000 1.169 208 A CA 1.331 53.374 52.037 0.010 0.000 0.638 208 A CB -0.792 18.209 19.000 0.002 0.000 0.812 208 A HN 0.493 nan 8.150 nan 0.000 0.446 209 A N -0.185 122.663 122.820 0.047 0.000 2.121 209 A HA 0.048 4.368 4.320 0.000 0.000 0.218 209 A C 1.950 179.616 177.584 0.137 0.000 1.154 209 A CA 1.047 53.151 52.037 0.110 0.000 0.679 209 A CB -0.572 18.506 19.000 0.129 0.000 0.795 209 A HN 0.486 nan 8.150 nan 0.000 0.458 210 L N -0.550 120.711 121.223 0.064 0.000 2.261 210 L HA -0.178 4.162 4.340 0.000 0.000 0.216 210 L C 1.929 178.837 176.870 0.063 0.000 1.114 210 L CA 1.062 55.931 54.840 0.049 0.000 0.777 210 L CB -0.342 41.727 42.059 0.017 0.000 0.910 210 L HN 0.318 nan 8.230 nan 0.000 0.440 211 K N 0.278 120.712 120.400 0.057 0.000 2.432 211 K HA 0.138 4.458 4.320 0.000 0.000 0.196 211 K C 0.627 177.259 176.600 0.053 0.000 1.038 211 K CA 0.509 56.822 56.287 0.043 0.000 0.986 211 K CB 0.143 32.658 32.500 0.025 0.000 0.782 211 K HN 0.325 nan 8.250 nan 0.000 0.485 212 I N 3.748 124.371 120.570 0.088 0.000 2.304 212 I HA 0.121 4.291 4.170 0.000 0.000 0.291 212 I C -2.368 173.835 176.117 0.144 0.000 1.018 212 I CA -2.464 58.870 61.300 0.056 0.000 1.260 212 I CB 1.225 39.196 38.000 -0.049 0.000 1.390 212 I HN -0.264 nan 8.210 nan 0.000 0.475 213 P HA 0.156 nan 4.420 nan 0.000 0.273 213 P C -0.924 176.486 177.300 0.183 0.000 1.319 213 P CA -0.215 62.976 63.100 0.152 0.000 0.885 213 P CB -0.020 31.741 31.700 0.101 0.000 1.015 214 H N 2.529 121.666 119.070 0.111 0.000 2.722 214 H HA 0.292 4.848 4.556 0.000 0.000 0.328 214 H C -0.353 175.106 175.328 0.218 0.000 1.067 214 H CA 0.307 56.430 56.048 0.124 0.000 1.447 214 H CB -0.029 29.768 29.762 0.058 0.000 1.469 214 H HN 0.307 nan 8.280 nan 0.000 0.544 215 F N 2.256 122.288 119.950 0.138 0.000 2.443 215 F HA 0.585 5.112 4.527 0.000 0.000 0.335 215 F C 0.295 176.169 175.800 0.123 0.000 1.104 215 F CA -0.876 57.206 58.000 0.137 0.000 1.013 215 F CB 1.304 40.315 39.000 0.019 0.000 1.136 215 F HN 0.527 nan 8.300 nan 0.000 0.470 216 G N 4.586 113.014 108.800 -0.620 0.000 2.416 216 G HA2 0.455 4.415 3.960 0.000 0.000 0.324 216 G HA3 0.455 4.415 3.960 0.000 0.000 0.324 216 G C -2.504 171.948 174.900 -0.746 0.000 1.194 216 G CA -0.533 44.278 45.100 -0.480 0.000 0.922 216 G HN 0.762 nan 8.290 nan 0.000 0.467 217 Y N 1.551 121.591 120.300 -0.433 0.000 2.386 217 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 217 Y C -0.522 175.397 175.900 0.031 0.000 1.002 217 Y CA -1.113 56.860 58.100 -0.210 0.000 1.068 217 Y CB 1.308 39.766 38.460 -0.003 0.000 1.203 217 Y HN 0.660 nan 8.280 nan 0.000 0.443 218 C N 4.568 123.502 119.300 -0.609 0.000 2.719 218 C HA 0.773 5.233 4.460 0.000 0.000 0.327 218 C C -0.856 173.917 174.990 -0.363 0.000 1.238 218 C CA -0.434 58.388 59.018 -0.327 0.000 1.727 218 C CB 1.819 29.383 27.740 -0.294 0.000 2.256 218 C HN 0.914 nan 8.230 nan 0.000 0.489 219 D N -0.526 119.878 120.400 0.007 0.000 2.665 219 D HA 0.386 5.026 4.640 0.000 0.000 0.287 219 D C -1.521 174.866 176.300 0.146 0.000 1.266 219 D CA -0.297 53.747 54.000 0.073 0.000 0.830 219 D CB 1.746 42.638 40.800 0.154 0.000 1.356 219 D HN 0.804 nan 8.370 nan 0.000 0.437 220 E N -0.203 120.061 120.200 0.106 0.000 2.207 220 E HA 0.657 5.007 4.350 0.000 0.000 0.270 220 E C -1.122 175.510 176.600 0.054 0.000 0.927 220 E CA -0.860 55.564 56.400 0.041 0.000 0.799 220 E CB 2.052 31.760 29.700 0.012 0.000 1.172 220 E HN 0.061 nan 8.360 nan 0.000 0.404 221 V N 1.760 121.684 119.914 0.017 0.000 2.604 221 V HA 0.237 4.357 4.120 0.000 0.000 0.305 221 V C -0.708 175.362 176.094 -0.040 0.000 1.043 221 V CA -0.967 61.338 62.300 0.007 0.000 0.888 221 V CB 1.758 33.575 31.823 -0.012 0.000 0.995 221 V HN 0.816 nan 8.190 nan 0.000 0.429 222 D N 3.819 124.195 120.400 -0.040 0.000 2.396 222 D HA 0.329 4.969 4.640 0.000 0.000 0.225 222 D C 0.253 176.512 176.300 -0.068 0.000 1.121 222 D CA -0.136 53.832 54.000 -0.052 0.000 0.853 222 D CB 1.263 42.041 40.800 -0.037 0.000 1.043 222 D HN 0.503 nan 8.370 nan 0.000 0.500 223 L N 3.278 124.452 121.223 -0.081 0.000 2.791 223 L HA 0.106 4.446 4.340 0.000 0.000 0.239 223 L C 1.890 178.721 176.870 -0.064 0.000 1.203 223 L CA -0.184 54.608 54.840 -0.080 0.000 1.002 223 L CB -0.017 41.976 42.059 -0.110 0.000 1.295 223 L HN 0.264 nan 8.230 nan 0.000 0.504 224 T N -0.866 113.653 114.554 -0.057 0.000 2.684 224 T HA -0.181 4.169 4.350 0.000 0.000 0.267 224 T C 1.797 176.474 174.700 -0.038 0.000 1.036 224 T CA 1.306 63.381 62.100 -0.042 0.000 1.148 224 T CB 0.040 68.884 68.868 -0.039 0.000 0.863 224 T HN 0.277 nan 8.240 nan 0.000 0.436 225 E N 0.733 120.901 120.200 -0.054 0.000 2.031 225 E HA -0.060 4.290 4.350 0.000 0.000 0.193 225 E C 2.239 178.792 176.600 -0.078 0.000 0.994 225 E CA 0.797 57.158 56.400 -0.065 0.000 0.800 225 E CB -0.552 29.098 29.700 -0.084 0.000 0.752 225 E HN 0.302 nan 8.360 nan 0.000 0.447 226 L N 0.475 121.648 121.223 -0.085 0.000 2.079 226 L HA -0.171 4.169 4.340 0.000 0.000 0.210 226 L C 2.408 179.261 176.870 -0.029 0.000 1.081 226 L CA 1.115 55.879 54.840 -0.126 0.000 0.752 226 L CB -0.410 41.601 42.059 -0.080 0.000 0.896 226 L HN -0.064 nan 8.230 nan 0.000 0.433 227 V N -0.154 119.825 119.914 0.109 0.000 2.255 227 V HA -0.377 3.743 4.120 0.000 0.000 0.247 227 V C 2.631 178.743 176.094 0.030 0.000 1.051 227 V CA 2.323 64.743 62.300 0.200 0.000 1.018 227 V CB -0.692 31.207 31.823 0.128 0.000 0.641 227 V HN 0.535 nan 8.190 nan 0.000 0.445 228 K N -0.052 120.340 120.400 -0.014 0.000 2.002 228 K HA -0.200 4.120 4.320 0.000 0.000 0.209 228 K C 2.294 178.854 176.600 -0.066 0.000 1.048 228 K CA 2.063 58.329 56.287 -0.036 0.000 0.930 228 K CB -0.300 32.180 32.500 -0.034 0.000 0.714 228 K HN 0.455 nan 8.250 nan 0.000 0.438 229 L N 1.111 122.274 121.223 -0.100 0.000 2.079 229 L HA -0.195 4.145 4.340 0.000 0.000 0.210 229 L C 2.676 179.457 176.870 -0.148 0.000 1.081 229 L CA 1.547 56.316 54.840 -0.117 0.000 0.752 229 L CB -0.378 41.596 42.059 -0.141 0.000 0.896 229 L HN 0.183 nan 8.230 nan 0.000 0.433 230 R N -0.388 119.952 120.500 -0.265 0.000 2.081 230 R HA -0.176 4.164 4.340 0.000 0.000 0.235 230 R C 2.119 178.336 176.300 -0.139 0.000 1.131 230 R CA 1.572 57.510 56.100 -0.270 0.000 0.960 230 R CB -0.266 29.695 30.300 -0.565 0.000 0.856 230 R HN 0.448 nan 8.270 nan 0.000 0.436 231 E N 1.000 121.134 120.200 -0.111 0.000 2.097 231 E HA -0.226 4.124 4.350 0.000 0.000 0.196 231 E C 1.856 178.433 176.600 -0.040 0.000 1.000 231 E CA 1.643 58.004 56.400 -0.064 0.000 0.804 231 E CB -0.145 29.529 29.700 -0.043 0.000 0.740 231 E HN 0.576 nan 8.360 nan 0.000 0.454 232 E N 0.391 120.571 120.200 -0.034 0.000 2.077 232 E HA -0.118 4.232 4.350 0.000 0.000 0.193 232 E C 2.382 178.986 176.600 0.005 0.000 0.989 232 E CA 0.674 57.066 56.400 -0.014 0.000 0.800 232 E CB -0.108 29.584 29.700 -0.013 0.000 0.746 232 E HN 0.232 nan 8.360 nan 0.000 0.452 233 L N 0.941 122.175 121.223 0.019 0.000 2.072 233 L HA -0.123 4.217 4.340 0.000 0.000 0.205 233 L C 2.433 179.339 176.870 0.061 0.000 1.079 233 L CA 0.746 55.623 54.840 0.061 0.000 0.752 233 L CB -0.415 41.732 42.059 0.147 0.000 0.906 233 L HN 0.043 nan 8.230 nan 0.000 0.436 234 K N 0.309 120.732 120.400 0.038 0.000 2.066 234 K HA -0.253 4.067 4.320 0.000 0.000 0.221 234 K C -0.058 176.592 176.600 0.083 0.000 1.056 234 K CA 2.259 58.571 56.287 0.041 0.000 0.950 234 K CB -1.679 30.810 32.500 -0.018 0.000 0.726 234 K HN 0.274 nan 8.250 nan 0.000 0.456 235 P HA -0.161 nan 4.420 nan 0.000 0.217 235 P C 1.275 178.639 177.300 0.107 0.000 1.148 235 P CA 1.109 64.266 63.100 0.096 0.000 0.828 235 P CB -0.053 31.676 31.700 0.048 0.000 0.783 236 I N -0.936 119.671 120.570 0.062 0.000 2.333 236 I HA -0.077 4.094 4.170 0.000 0.000 0.246 236 I C 2.212 178.343 176.117 0.023 0.000 1.106 236 I CA 1.143 62.451 61.300 0.014 0.000 1.411 236 I CB -2.118 35.864 38.000 -0.031 0.000 1.082 236 I HN -0.102 nan 8.210 nan 0.000 0.420 237 A N 0.832 123.712 122.820 0.100 0.000 1.898 237 A HA -0.220 4.100 4.320 0.000 0.000 0.216 237 A C 2.288 179.992 177.584 0.200 0.000 1.181 237 A CA 1.139 53.292 52.037 0.193 0.000 0.620 237 A CB -1.093 18.043 19.000 0.227 0.000 0.819 237 A HN 0.339 nan 8.150 nan 0.000 0.442 238 F N 1.163 121.140 119.950 0.046 0.000 2.161 238 F HA -0.087 4.440 4.527 0.000 0.000 0.300 238 F C 2.385 178.200 175.800 0.026 0.000 1.089 238 F CA 1.146 59.165 58.000 0.032 0.000 1.282 238 F CB -0.328 38.681 39.000 0.014 0.000 1.010 238 F HN 0.223 nan 8.300 nan 0.000 0.485 239 A N -0.114 122.709 122.820 0.004 0.000 2.168 239 A HA -0.053 4.267 4.320 0.000 0.000 0.215 239 A C 2.112 179.633 177.584 -0.104 0.000 1.152 239 A CA 0.925 52.906 52.037 -0.094 0.000 0.716 239 A CB -0.560 18.432 19.000 -0.013 0.000 0.794 239 A HN 0.460 nan 8.150 nan 0.000 0.465 240 R N -1.530 118.939 120.500 -0.051 0.000 2.362 240 R HA 0.244 4.584 4.340 0.000 0.000 0.227 240 R C 0.965 177.293 176.300 0.047 0.000 0.905 240 R CA 0.491 56.589 56.100 -0.004 0.000 1.067 240 R CB 0.213 30.506 30.300 -0.012 0.000 1.078 240 R HN 0.595 nan 8.270 nan 0.000 0.516 241 G N 1.521 110.290 108.800 -0.052 0.000 2.149 241 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 241 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 241 G C -0.120 174.789 174.900 0.016 0.000 1.018 241 G CA -0.233 44.826 45.100 -0.068 0.000 0.728 241 G HN 0.129 nan 8.290 nan 0.000 0.508 242 I N -0.346 120.277 120.570 0.089 0.000 2.545 242 I HA 0.401 4.571 4.170 0.000 0.000 0.292 242 I C 0.245 176.436 176.117 0.122 0.000 1.040 242 I CA -1.450 59.901 61.300 0.086 0.000 1.068 242 I CB 1.832 39.880 38.000 0.081 0.000 1.251 242 I HN 0.004 nan 8.210 nan 0.000 0.424 243 K N 4.541 124.987 120.400 0.076 0.000 2.285 243 K HA 0.357 4.677 4.320 0.000 0.000 0.286 243 K C -0.595 176.020 176.600 0.024 0.000 1.072 243 K CA -0.542 55.790 56.287 0.074 0.000 0.913 243 K CB 1.056 33.590 32.500 0.057 0.000 1.067 243 K HN 0.293 nan 8.250 nan 0.000 0.479 244 L N 3.795 125.036 121.223 0.031 0.000 2.259 244 L HA 0.185 4.525 4.340 0.000 0.000 0.288 244 L C 0.171 177.010 176.870 -0.051 0.000 1.051 244 L CA 0.217 55.054 54.840 -0.004 0.000 0.824 244 L CB 0.529 42.619 42.059 0.053 0.000 1.206 244 L HN 0.700 nan 8.230 nan 0.000 0.429 245 S N 3.619 119.280 115.700 -0.064 0.000 2.566 245 S HA 0.381 4.851 4.470 0.000 0.000 0.277 245 S C 1.007 175.509 174.600 -0.163 0.000 1.150 245 S CA -0.244 57.892 58.200 -0.107 0.000 1.032 245 S CB 0.127 63.333 63.200 0.009 0.000 1.157 245 S HN 0.449 nan 8.310 nan 0.000 0.507 246 F N 0.303 120.220 119.950 -0.056 0.000 2.367 246 F HA 0.150 4.677 4.527 0.000 0.000 0.298 246 F C 2.489 177.972 175.800 -0.527 0.000 1.094 246 F CA 0.363 58.182 58.000 -0.301 0.000 1.409 246 F CB -0.402 38.244 39.000 -0.590 0.000 1.064 246 F HN 0.264 nan 8.300 nan 0.000 0.528 247 M N 0.138 119.675 119.600 -0.106 0.000 2.108 247 M HA -0.130 4.350 4.480 0.000 0.000 0.261 247 M C -0.546 175.781 176.300 0.046 0.000 1.066 247 M CA 1.768 57.088 55.300 0.033 0.000 1.107 247 M CB -2.371 30.317 32.600 0.148 0.000 1.356 247 M HN -0.034 nan 8.290 nan 0.000 0.406 248 P HA -0.121 nan 4.420 nan 0.000 0.218 248 P C 1.428 178.598 177.300 -0.217 0.000 1.148 248 P CA 1.260 64.247 63.100 -0.187 0.000 0.822 248 P CB -0.264 31.205 31.700 -0.386 0.000 0.784 249 F N -1.932 117.986 119.950 -0.053 0.000 2.084 249 F HA -0.105 4.422 4.527 0.000 0.000 0.296 249 F C 2.131 178.033 175.800 0.170 0.000 1.111 249 F CA 1.158 59.154 58.000 -0.007 0.000 1.224 249 F CB -1.485 37.465 39.000 -0.083 0.000 0.991 249 F HN -0.178 nan 8.300 nan 0.000 0.471 250 F N 0.193 120.382 119.950 0.399 0.000 2.171 250 F HA -0.144 4.383 4.527 0.000 0.000 0.300 250 F C 2.271 178.408 175.800 0.563 0.000 1.090 250 F CA 0.726 59.026 58.000 0.500 0.000 1.293 250 F CB -1.514 37.840 39.000 0.590 0.000 1.013 250 F HN -0.042 nan 8.300 nan 0.000 0.486 251 L N -0.573 120.973 121.223 0.538 0.000 2.072 251 L HA -0.174 4.166 4.340 0.000 0.000 0.205 251 L C 2.515 179.580 176.870 0.325 0.000 1.079 251 L CA 1.204 56.292 54.840 0.412 0.000 0.752 251 L CB -0.507 41.711 42.059 0.263 0.000 0.906 251 L HN 0.026 nan 8.230 nan 0.000 0.436 252 K N 0.637 121.170 120.400 0.220 0.000 2.057 252 K HA -0.079 4.241 4.320 0.000 0.000 0.206 252 K C 2.019 178.714 176.600 0.159 0.000 1.050 252 K CA 1.468 57.838 56.287 0.139 0.000 0.935 252 K CB -0.297 32.225 32.500 0.036 0.000 0.715 252 K HN 0.202 nan 8.250 nan 0.000 0.439 253 A N 0.619 123.575 122.820 0.227 0.000 1.902 253 A HA -0.076 4.244 4.320 0.000 0.000 0.217 253 A C 2.372 180.266 177.584 0.515 0.000 1.181 253 A CA 2.077 54.254 52.037 0.233 0.000 0.623 253 A CB -1.138 17.916 19.000 0.090 0.000 0.818 253 A HN 0.404 nan 8.150 nan 0.000 0.443 254 A N -0.705 122.563 122.820 0.747 0.000 1.873 254 A HA -0.186 4.134 4.320 0.000 0.000 0.218 254 A C 2.500 180.269 177.584 0.308 0.000 1.193 254 A CA 2.423 54.827 52.037 0.610 0.000 0.629 254 A CB -1.201 18.133 19.000 0.557 0.000 0.826 254 A HN 0.580 nan 8.150 nan 0.000 0.447 255 S N -0.493 115.361 115.700 0.256 0.000 2.359 255 S HA -0.161 4.309 4.470 0.000 0.000 0.223 255 S C 1.949 176.723 174.600 0.291 0.000 1.039 255 S CA 1.687 60.056 58.200 0.282 0.000 1.042 255 S CB -0.554 62.856 63.200 0.351 0.000 0.915 255 S HN 0.478 nan 8.310 nan 0.000 0.439 256 L N 0.650 121.995 121.223 0.204 0.000 2.042 256 L HA -0.065 4.275 4.340 0.000 0.000 0.210 256 L C 2.802 179.874 176.870 0.336 0.000 1.076 256 L CA 1.292 56.227 54.840 0.159 0.000 0.749 256 L CB -1.090 40.846 42.059 -0.205 0.000 0.893 256 L HN 0.492 nan 8.230 nan 0.000 0.432 257 G N 0.073 109.121 108.800 0.414 0.000 2.418 257 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 257 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 257 G C 1.619 176.851 174.900 0.554 0.000 1.158 257 G CA 0.457 45.843 45.100 0.477 0.000 0.771 257 G HN 0.242 nan 8.290 nan 0.000 0.545 258 L N 0.102 121.514 121.223 0.315 0.000 2.141 258 L HA 0.034 4.374 4.340 0.000 0.000 0.209 258 L C 2.809 179.750 176.870 0.119 0.000 1.094 258 L CA 0.268 55.111 54.840 0.006 0.000 0.763 258 L CB -0.338 41.360 42.059 -0.602 0.000 0.908 258 L HN 0.178 nan 8.230 nan 0.000 0.437 259 L N -0.757 120.612 121.223 0.243 0.000 2.127 259 L HA -0.225 4.115 4.340 0.000 0.000 0.211 259 L C 2.676 179.585 176.870 0.065 0.000 1.089 259 L CA 1.013 55.971 54.840 0.198 0.000 0.757 259 L CB -0.433 41.734 42.059 0.180 0.000 0.899 259 L HN 0.369 nan 8.230 nan 0.000 0.434 260 Q N -0.811 119.009 119.800 0.035 0.000 2.212 260 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 260 Q C 0.160 175.800 176.000 -0.601 0.000 0.950 260 Q CA 0.967 56.607 55.803 -0.272 0.000 0.863 260 Q CB 0.286 28.846 28.738 -0.297 0.000 0.944 260 Q HN 0.376 nan 8.270 nan 0.000 0.465 261 F N 0.762 120.766 119.950 0.089 0.000 2.523 261 F HA 0.302 4.829 4.527 0.000 0.000 0.322 261 F C -1.636 174.158 175.800 -0.011 0.000 1.361 261 F CA -2.021 56.002 58.000 0.038 0.000 1.151 261 F CB 1.358 40.384 39.000 0.043 0.000 1.391 261 F HN -0.046 nan 8.300 nan 0.000 0.566 262 P HA -0.129 nan 4.420 nan 0.000 0.225 262 P C 1.971 179.392 177.300 0.201 0.000 1.148 262 P CA 1.093 64.292 63.100 0.165 0.000 0.779 262 P CB 0.523 32.340 31.700 0.196 0.000 0.780 263 I N -0.805 119.892 120.570 0.211 0.000 2.567 263 I HA -0.166 4.004 4.170 0.000 0.000 0.257 263 I C 1.801 177.857 176.117 -0.102 0.000 1.184 263 I CA 0.889 62.206 61.300 0.029 0.000 1.451 263 I CB -0.123 37.932 38.000 0.092 0.000 1.089 263 I HN -0.143 nan 8.210 nan 0.000 0.441 264 L N 0.086 121.241 121.223 -0.113 0.000 2.376 264 L HA -0.099 4.242 4.340 0.000 0.000 0.219 264 L C 0.788 177.596 176.870 -0.103 0.000 1.133 264 L CA 0.657 55.380 54.840 -0.195 0.000 0.816 264 L CB -0.455 41.310 42.059 -0.489 0.000 0.933 264 L HN 0.232 nan 8.230 nan 0.000 0.449 265 N N 0.491 119.125 118.700 -0.110 0.000 2.806 265 N HA 0.446 5.186 4.740 0.000 0.000 0.315 265 N C -0.678 174.820 175.510 -0.021 0.000 1.738 265 N CA -0.058 52.963 53.050 -0.048 0.000 0.993 265 N CB 0.516 38.941 38.487 -0.103 0.000 1.324 265 N HN 0.158 nan 8.380 nan 0.000 0.493 266 A N -0.548 122.228 122.820 -0.074 0.000 2.583 266 A HA 0.838 5.158 4.320 0.000 0.000 0.289 266 A C -0.916 176.600 177.584 -0.114 0.000 1.151 266 A CA -0.604 51.343 52.037 -0.149 0.000 0.695 266 A CB 1.364 20.121 19.000 -0.405 0.000 1.290 266 A HN 0.188 nan 8.150 nan 0.000 0.419 267 S N -0.968 114.660 115.700 -0.120 0.000 2.568 267 S HA 0.731 5.201 4.470 0.000 0.000 0.293 267 S C -0.411 174.132 174.600 -0.096 0.000 1.089 267 S CA -0.175 57.975 58.200 -0.082 0.000 0.945 267 S CB 1.693 64.868 63.200 -0.041 0.000 1.077 267 S HN 1.738 nan 8.310 nan 0.000 0.485 268 V N -0.126 119.744 119.914 -0.072 0.000 2.881 268 V HA 0.774 4.894 4.120 0.000 0.000 0.316 268 V C -0.407 175.667 176.094 -0.033 0.000 1.070 268 V CA -1.004 61.262 62.300 -0.057 0.000 0.976 268 V CB 1.425 33.215 31.823 -0.055 0.000 1.038 268 V HN 0.887 nan 8.190 nan 0.000 0.446 269 D N 1.128 121.514 120.400 -0.023 0.000 2.478 269 D HA 0.186 4.826 4.640 0.000 0.000 0.274 269 D C 0.998 177.292 176.300 -0.010 0.000 1.234 269 D CA -0.036 53.956 54.000 -0.013 0.000 1.069 269 D CB 0.488 41.285 40.800 -0.006 0.000 1.113 269 D HN 0.662 nan 8.370 nan 0.000 0.571 270 E N -0.287 119.910 120.200 -0.006 0.000 2.085 270 E HA -0.231 4.119 4.350 0.000 0.000 0.194 270 E C 0.885 177.482 176.600 -0.004 0.000 0.994 270 E CA 1.823 58.221 56.400 -0.004 0.000 0.801 270 E CB -0.454 29.245 29.700 -0.002 0.000 0.743 270 E HN 0.564 nan 8.360 nan 0.000 0.453 271 N N -1.337 117.360 118.700 -0.004 0.000 2.280 271 N HA 0.065 4.805 4.740 0.000 0.000 0.192 271 N C -0.407 175.100 175.510 -0.005 0.000 1.109 271 N CA 0.490 53.539 53.050 -0.003 0.000 0.855 271 N CB 0.267 38.753 38.487 -0.002 0.000 0.974 271 N HN 0.182 nan 8.380 nan 0.000 0.482 272 C N 1.967 121.262 119.300 -0.009 0.000 4.300 272 C HA -0.151 4.309 4.460 0.000 0.000 0.304 272 C C 1.338 176.323 174.990 -0.009 0.000 1.367 272 C CA 0.428 59.439 59.018 -0.013 0.000 2.032 272 C CB -1.968 25.764 27.740 -0.013 0.000 1.285 272 C HN 0.548 nan 8.230 nan 0.000 0.737 273 Q N -0.714 119.083 119.800 -0.005 0.000 2.247 273 Q HA 0.236 4.576 4.340 0.000 0.000 0.211 273 Q C 0.084 176.086 176.000 0.004 0.000 0.861 273 Q CA 0.397 56.200 55.803 0.000 0.000 0.949 273 Q CB 0.228 28.967 28.738 0.002 0.000 1.115 273 Q HN 0.905 nan 8.270 nan 0.000 0.507 274 N N 0.905 119.605 118.700 -0.000 0.000 2.369 274 N HA 0.456 5.196 4.740 0.000 0.000 0.287 274 N C -1.521 173.981 175.510 -0.013 0.000 1.067 274 N CA -0.456 52.597 53.050 0.006 0.000 0.888 274 N CB 2.273 40.767 38.487 0.011 0.000 1.616 274 N HN -0.001 nan 8.380 nan 0.000 0.482 275 I N 1.164 121.726 120.570 -0.012 0.000 2.377 275 I HA 0.377 4.547 4.170 0.000 0.000 0.293 275 I C -0.273 175.815 176.117 -0.048 0.000 0.987 275 I CA -0.545 60.697 61.300 -0.096 0.000 1.185 275 I CB 1.703 39.585 38.000 -0.197 0.000 1.341 275 I HN 0.393 nan 8.210 nan 0.000 0.455 276 T N 5.222 119.720 114.554 -0.093 0.000 2.788 276 T HA 0.415 4.765 4.350 0.000 0.000 0.296 276 T C -0.598 174.065 174.700 -0.063 0.000 1.009 276 T CA -0.406 61.692 62.100 -0.003 0.000 0.949 276 T CB 0.100 68.971 68.868 0.005 0.000 0.946 276 T HN 0.144 nan 8.240 nan 0.000 0.453 277 Y N 2.349 122.658 120.300 0.014 0.000 2.304 277 Y HA 0.402 4.952 4.550 0.000 0.000 0.328 277 Y C 0.968 176.886 175.900 0.030 0.000 1.123 277 Y CA -0.564 57.548 58.100 0.020 0.000 1.218 277 Y CB 0.813 39.282 38.460 0.015 0.000 1.207 277 Y HN 0.338 nan 8.280 nan 0.000 0.495 278 K N 1.770 122.267 120.400 0.162 0.000 2.323 278 K HA 0.573 4.893 4.320 0.000 0.000 0.259 278 K C 0.281 176.971 176.600 0.151 0.000 0.947 278 K CA -0.496 55.866 56.287 0.124 0.000 0.819 278 K CB 1.868 34.423 32.500 0.091 0.000 1.109 278 K HN 0.791 nan 8.250 nan 0.000 0.429 279 A N 2.173 125.060 122.820 0.111 0.000 1.929 279 A HA -0.015 4.305 4.320 0.000 0.000 0.216 279 A C 0.703 178.318 177.584 0.050 0.000 1.176 279 A CA 1.008 53.092 52.037 0.077 0.000 0.628 279 A CB 0.069 19.089 19.000 0.034 0.000 0.816 279 A HN 0.569 nan 8.150 nan 0.000 0.444 280 S N 0.432 116.173 115.700 0.068 0.000 2.523 280 S HA 0.284 4.754 4.470 0.000 0.000 0.275 280 S C -0.500 174.204 174.600 0.174 0.000 1.281 280 S CA -0.295 57.935 58.200 0.050 0.000 1.050 280 S CB 0.035 63.267 63.200 0.053 0.000 0.937 280 S HN 0.563 nan 8.310 nan 0.000 0.492 281 H N 3.059 122.157 119.070 0.047 0.000 2.872 281 H HA 0.215 4.771 4.556 0.000 0.000 0.273 281 H C -0.422 174.952 175.328 0.077 0.000 1.205 281 H CA -0.732 55.350 56.048 0.057 0.000 1.342 281 H CB 0.140 29.929 29.762 0.046 0.000 1.469 281 H HN 0.376 nan 8.280 nan 0.000 0.487 282 N N 4.784 123.606 118.700 0.202 0.000 2.699 282 N HA 0.193 4.933 4.740 0.000 0.000 0.232 282 N C -0.432 175.184 175.510 0.176 0.000 1.027 282 N CA -0.232 52.910 53.050 0.153 0.000 0.920 282 N CB 1.052 39.606 38.487 0.112 0.000 1.148 282 N HN 0.521 nan 8.380 nan 0.000 0.509 283 I N 0.778 121.465 120.570 0.196 0.000 2.325 283 I HA 0.263 4.433 4.170 0.000 0.000 0.291 283 I C 1.257 177.489 176.117 0.191 0.000 1.019 283 I CA -0.670 60.779 61.300 0.250 0.000 1.302 283 I CB 1.037 39.222 38.000 0.307 0.000 1.401 283 I HN 0.277 nan 8.210 nan 0.000 0.485 284 G N 7.307 116.207 108.800 0.166 0.000 2.444 284 G HA2 0.500 4.460 3.960 0.000 0.000 0.268 284 G HA3 0.500 4.460 3.960 0.000 0.000 0.268 284 G C -0.324 174.642 174.900 0.110 0.000 1.203 284 G CA -0.403 44.763 45.100 0.110 0.000 0.835 284 G HN 0.426 nan 8.290 nan 0.000 0.543 285 I N 1.745 122.370 120.570 0.092 0.000 2.437 285 I HA 0.313 4.483 4.170 0.000 0.000 0.279 285 I C 0.721 176.879 176.117 0.068 0.000 1.028 285 I CA -1.301 60.054 61.300 0.092 0.000 1.142 285 I CB 0.622 38.676 38.000 0.090 0.000 1.266 285 I HN 0.533 nan 8.210 nan 0.000 0.461 286 A N 8.648 131.502 122.820 0.056 0.000 2.492 286 A HA 0.545 4.865 4.320 0.000 0.000 0.254 286 A C 0.227 177.841 177.584 0.050 0.000 1.091 286 A CA -0.013 52.050 52.037 0.045 0.000 0.768 286 A CB 0.151 19.167 19.000 0.026 0.000 1.028 286 A HN 0.815 nan 8.150 nan 0.000 0.498 287 M N 1.769 121.399 119.600 0.050 0.000 2.446 287 M HA 0.616 5.096 4.480 0.000 0.000 0.294 287 M C -1.181 175.146 176.300 0.045 0.000 1.158 287 M CA -0.749 54.579 55.300 0.047 0.000 0.899 287 M CB 2.067 34.693 32.600 0.044 0.000 1.687 287 M HN 0.479 nan 8.290 nan 0.000 0.455 288 D N 2.686 123.110 120.400 0.041 0.000 2.280 288 D HA 0.538 5.178 4.640 0.000 0.000 0.243 288 D C -0.682 175.639 176.300 0.034 0.000 1.129 288 D CA 0.246 54.270 54.000 0.039 0.000 0.848 288 D CB 1.285 42.106 40.800 0.035 0.000 1.107 288 D HN 0.850 nan 8.370 nan 0.000 0.471 289 T N 0.151 114.727 114.554 0.037 0.000 2.926 289 T HA 0.363 4.713 4.350 0.000 0.000 0.289 289 T C 0.923 175.643 174.700 0.034 0.000 1.054 289 T CA -0.771 61.344 62.100 0.027 0.000 1.015 289 T CB 1.396 70.270 68.868 0.010 0.000 1.167 289 T HN 0.345 nan 8.240 nan 0.000 0.526 290 E N -0.163 120.052 120.200 0.025 0.000 2.333 290 E HA -0.113 4.237 4.350 0.000 0.000 0.198 290 E C 1.736 178.365 176.600 0.048 0.000 1.007 290 E CA 0.788 57.207 56.400 0.032 0.000 0.845 290 E CB 0.101 29.814 29.700 0.021 0.000 0.766 290 E HN 0.454 nan 8.360 nan 0.000 0.507 291 Q N -0.855 118.969 119.800 0.040 0.000 2.402 291 Q HA 0.182 4.522 4.340 0.000 0.000 0.206 291 Q C 0.956 177.020 176.000 0.106 0.000 0.919 291 Q CA 0.788 56.618 55.803 0.046 0.000 0.923 291 Q CB 1.577 30.298 28.738 -0.028 0.000 1.048 291 Q HN 0.253 nan 8.270 nan 0.000 0.515 292 G N 0.152 109.016 108.800 0.106 0.000 2.250 292 G HA2 0.030 3.990 3.960 0.000 0.000 0.252 292 G HA3 0.030 3.990 3.960 0.000 0.000 0.252 292 G C -1.954 173.008 174.900 0.103 0.000 1.325 292 G CA -0.974 44.210 45.100 0.140 0.000 1.091 292 G HN 0.012 nan 8.290 nan 0.000 0.476 293 L N 0.604 121.901 121.223 0.122 0.000 2.322 293 L HA 0.907 5.247 4.340 0.000 0.000 0.281 293 L C 0.146 177.097 176.870 0.135 0.000 1.014 293 L CA -0.702 54.198 54.840 0.100 0.000 0.815 293 L CB 1.405 43.508 42.059 0.073 0.000 1.247 293 L HN 0.819 nan 8.230 nan 0.000 0.421 294 I N 2.294 122.930 120.570 0.110 0.000 2.894 294 I HA 0.613 4.783 4.170 0.000 0.000 0.302 294 I C -1.304 174.866 176.117 0.088 0.000 1.188 294 I CA -0.632 60.747 61.300 0.132 0.000 1.014 294 I CB 2.399 40.445 38.000 0.076 0.000 1.242 294 I HN 0.192 nan 8.210 nan 0.000 0.430 295 V N 7.438 127.409 119.914 0.094 0.000 2.315 295 V HA 0.398 4.518 4.120 0.000 0.000 0.265 295 V C -2.293 173.841 176.094 0.066 0.000 1.019 295 V CA -1.122 61.221 62.300 0.071 0.000 0.824 295 V CB 0.522 32.383 31.823 0.062 0.000 1.072 295 V HN 0.566 nan 8.190 nan 0.000 0.448 296 P HA 0.372 nan 4.420 nan 0.000 0.279 296 P C -1.029 176.306 177.300 0.059 0.000 1.252 296 P CA -0.340 62.789 63.100 0.048 0.000 0.811 296 P CB 1.405 33.124 31.700 0.032 0.000 1.035 297 N N -0.682 118.054 118.700 0.060 0.000 2.272 297 N HA 0.381 5.121 4.740 0.000 0.000 0.305 297 N C -1.030 174.520 175.510 0.067 0.000 1.103 297 N CA -1.066 52.030 53.050 0.076 0.000 0.791 297 N CB 1.185 39.725 38.487 0.088 0.000 1.356 297 N HN -0.046 nan 8.380 nan 0.000 0.486 298 V N 1.896 121.857 119.914 0.078 0.000 2.439 298 V HA 0.107 4.227 4.120 0.000 0.000 0.271 298 V C 0.335 176.473 176.094 0.075 0.000 1.040 298 V CA -0.369 61.970 62.300 0.065 0.000 1.002 298 V CB -0.101 31.763 31.823 0.068 0.000 1.000 298 V HN 0.596 nan 8.190 nan 0.000 0.477 299 K N 4.360 124.793 120.400 0.054 0.000 2.350 299 K HA 0.171 4.491 4.320 0.000 0.000 0.279 299 K C 0.650 177.280 176.600 0.050 0.000 1.027 299 K CA -0.108 56.211 56.287 0.054 0.000 0.969 299 K CB 0.121 32.642 32.500 0.036 0.000 0.954 299 K HN 0.705 nan 8.250 nan 0.000 0.474 300 N N 0.992 119.726 118.700 0.056 0.000 2.714 300 N HA -0.166 4.574 4.740 0.000 0.000 0.253 300 N C 0.745 176.269 175.510 0.024 0.000 1.024 300 N CA 0.460 53.525 53.050 0.025 0.000 0.726 300 N CB -1.369 37.120 38.487 0.003 0.000 0.908 300 N HN 0.304 nan 8.380 nan 0.000 0.542 301 V N 0.526 120.485 119.914 0.075 0.000 2.594 301 V HA -0.280 3.840 4.120 0.000 0.000 0.253 301 V C 2.569 178.693 176.094 0.050 0.000 1.069 301 V CA 2.261 64.612 62.300 0.086 0.000 1.082 301 V CB -0.180 31.739 31.823 0.160 0.000 0.680 301 V HN 0.597 nan 8.190 nan 0.000 0.469 302 Q N 1.494 121.283 119.800 -0.019 0.000 2.291 302 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 302 Q C 1.735 177.703 176.000 -0.053 0.000 0.976 302 Q CA 2.288 58.039 55.803 -0.086 0.000 0.875 302 Q CB -0.567 27.957 28.738 -0.356 0.000 0.927 302 Q HN 0.825 nan 8.270 nan 0.000 0.450 303 I N -3.017 117.530 120.570 -0.039 0.000 3.974 303 I HA 0.387 4.557 4.170 0.000 0.000 0.334 303 I C 0.318 176.431 176.117 -0.008 0.000 1.437 303 I CA -0.713 60.573 61.300 -0.024 0.000 1.113 303 I CB 0.393 38.377 38.000 -0.026 0.000 1.063 303 I HN -0.168 nan 8.210 nan 0.000 0.400 304 R N 1.553 122.052 120.500 -0.002 0.000 2.732 304 R HA 0.546 4.886 4.340 0.000 0.000 0.278 304 R C 0.172 176.473 176.300 0.002 0.000 0.976 304 R CA -0.508 55.593 56.100 0.001 0.000 0.963 304 R CB 2.004 32.303 30.300 -0.003 0.000 1.150 304 R HN 0.389 nan 8.270 nan 0.000 0.478 305 S N 0.737 116.442 115.700 0.009 0.000 2.645 305 S HA 0.169 4.640 4.470 0.000 0.000 0.266 305 S C 1.466 176.052 174.600 -0.023 0.000 1.258 305 S CA -0.658 57.549 58.200 0.013 0.000 0.990 305 S CB 0.633 63.868 63.200 0.057 0.000 0.967 305 S HN 0.595 nan 8.310 nan 0.000 0.556 306 I N 0.101 120.637 120.570 -0.057 0.000 2.194 306 I HA -0.147 4.023 4.170 0.000 0.000 0.246 306 I C 2.115 178.144 176.117 -0.147 0.000 1.093 306 I CA 1.642 62.835 61.300 -0.179 0.000 1.355 306 I CB -0.359 37.435 38.000 -0.343 0.000 1.046 306 I HN 0.766 nan 8.210 nan 0.000 0.413 307 F N 1.522 121.378 119.950 -0.157 0.000 2.186 307 F HA -0.173 4.355 4.527 0.000 0.000 0.299 307 F C 2.358 178.109 175.800 -0.081 0.000 1.090 307 F CA 1.610 59.541 58.000 -0.116 0.000 1.307 307 F CB -0.197 38.756 39.000 -0.078 0.000 1.019 307 F HN 0.031 nan 8.300 nan 0.000 0.489 308 E N 0.398 120.509 120.200 -0.148 0.000 2.106 308 E HA -0.168 4.182 4.350 0.000 0.000 0.192 308 E C 2.296 178.771 176.600 -0.209 0.000 0.984 308 E CA 1.529 57.811 56.400 -0.197 0.000 0.806 308 E CB -0.186 29.490 29.700 -0.041 0.000 0.750 308 E HN 0.487 nan 8.360 nan 0.000 0.458 309 I N 1.103 121.579 120.570 -0.156 0.000 2.252 309 I HA -0.251 3.919 4.170 0.000 0.000 0.245 309 I C 2.563 178.577 176.117 -0.172 0.000 1.102 309 I CA 0.856 62.082 61.300 -0.122 0.000 1.385 309 I CB -0.361 37.592 38.000 -0.078 0.000 1.064 309 I HN 0.078 nan 8.210 nan 0.000 0.414 310 A N 0.748 123.413 122.820 -0.258 0.000 1.883 310 A HA -0.219 4.101 4.320 0.000 0.000 0.217 310 A C 2.410 179.823 177.584 -0.286 0.000 1.186 310 A CA 2.583 54.462 52.037 -0.263 0.000 0.624 310 A CB -1.200 17.634 19.000 -0.277 0.000 0.822 310 A HN 0.383 nan 8.150 nan 0.000 0.444 311 T N -0.403 113.877 114.554 -0.456 0.000 2.665 311 T HA -0.189 4.161 4.350 0.000 0.000 0.268 311 T C 1.929 176.511 174.700 -0.197 0.000 1.035 311 T CA 1.889 63.764 62.100 -0.375 0.000 1.151 311 T CB -0.288 68.290 68.868 -0.483 0.000 0.862 311 T HN 0.621 nan 8.240 nan 0.000 0.438 312 E N 1.004 121.106 120.200 -0.163 0.000 2.051 312 E HA -0.044 4.306 4.350 0.000 0.000 0.192 312 E C 2.092 178.656 176.600 -0.060 0.000 0.991 312 E CA 0.848 57.194 56.400 -0.089 0.000 0.799 312 E CB -0.712 28.949 29.700 -0.065 0.000 0.748 312 E HN 0.350 nan 8.360 nan 0.000 0.449 313 L N 0.686 121.872 121.223 -0.062 0.000 2.013 313 L HA -0.279 4.061 4.340 0.000 0.000 0.212 313 L C 2.015 178.866 176.870 -0.032 0.000 1.073 313 L CA 2.097 56.918 54.840 -0.031 0.000 0.753 313 L CB -0.602 41.438 42.059 -0.032 0.000 0.890 313 L HN 0.350 nan 8.230 nan 0.000 0.432 314 N N -0.822 117.844 118.700 -0.057 0.000 2.104 314 N HA -0.262 4.478 4.740 0.000 0.000 0.190 314 N C 1.934 177.423 175.510 -0.034 0.000 1.024 314 N CA 1.084 54.108 53.050 -0.044 0.000 0.853 314 N CB -0.100 38.350 38.487 -0.061 0.000 1.008 314 N HN 0.298 nan 8.380 nan 0.000 0.424 315 R N 1.318 121.791 120.500 -0.045 0.000 2.073 315 R HA -0.069 4.271 4.340 0.000 0.000 0.234 315 R C 2.234 178.522 176.300 -0.021 0.000 1.134 315 R CA 1.004 57.084 56.100 -0.034 0.000 0.952 315 R CB -0.214 30.063 30.300 -0.039 0.000 0.850 315 R HN 0.214 nan 8.270 nan 0.000 0.433 316 L N 0.235 121.448 121.223 -0.016 0.000 2.083 316 L HA -0.200 4.140 4.340 0.000 0.000 0.209 316 L C 2.729 179.597 176.870 -0.002 0.000 1.083 316 L CA 1.406 56.242 54.840 -0.006 0.000 0.752 316 L CB -0.460 41.602 42.059 0.005 0.000 0.899 316 L HN 0.361 nan 8.230 nan 0.000 0.433 317 Q N 0.332 120.131 119.800 -0.000 0.000 2.050 317 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 317 Q C 2.215 178.215 176.000 0.001 0.000 0.980 317 Q CA 1.646 57.453 55.803 0.005 0.000 0.840 317 Q CB 0.160 28.903 28.738 0.008 0.000 0.898 317 Q HN 0.378 nan 8.270 nan 0.000 0.424 318 K N -0.138 120.259 120.400 -0.005 0.000 2.103 318 K HA -0.092 4.228 4.320 0.000 0.000 0.204 318 K C 2.110 178.703 176.600 -0.011 0.000 1.052 318 K CA 0.917 57.200 56.287 -0.006 0.000 0.945 318 K CB -0.027 32.468 32.500 -0.008 0.000 0.722 318 K HN 0.247 nan 8.250 nan 0.000 0.443 319 L N 0.268 121.482 121.223 -0.015 0.000 2.027 319 L HA -0.107 4.233 4.340 0.000 0.000 0.206 319 L C 2.606 179.459 176.870 -0.027 0.000 1.074 319 L CA 1.365 56.192 54.840 -0.022 0.000 0.745 319 L CB -1.007 41.038 42.059 -0.023 0.000 0.898 319 L HN 0.318 nan 8.230 nan 0.000 0.433 320 G N -0.027 108.761 108.800 -0.020 0.000 2.529 320 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 320 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 320 G C 1.755 176.644 174.900 -0.018 0.000 1.177 320 G CA 1.289 46.378 45.100 -0.019 0.000 0.773 320 G HN 0.494 nan 8.290 nan 0.000 0.573 321 S N 0.356 116.051 115.700 -0.009 0.000 2.515 321 S HA 0.413 4.883 4.470 0.000 0.000 0.231 321 S C 2.092 176.685 174.600 -0.012 0.000 0.987 321 S CA 1.134 59.331 58.200 -0.005 0.000 0.936 321 S CB 0.010 63.212 63.200 0.003 0.000 0.766 321 S HN 0.637 nan 8.310 nan 0.000 0.528 322 A N 0.460 123.268 122.820 -0.019 0.000 2.308 322 A HA 0.618 4.938 4.320 0.000 0.000 0.217 322 A C 1.570 179.133 177.584 -0.036 0.000 1.216 322 A CA 0.264 52.288 52.037 -0.022 0.000 0.864 322 A CB -0.998 17.989 19.000 -0.021 0.000 0.902 322 A HN 1.449 nan 8.150 nan 0.000 0.499 323 G N -0.302 108.470 108.800 -0.047 0.000 2.305 323 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 323 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 323 G C 0.246 175.094 174.900 -0.086 0.000 1.036 323 G CA 0.586 45.640 45.100 -0.077 0.000 0.887 323 G HN 0.434 nan 8.290 nan 0.000 0.505 324 Q N -1.000 118.758 119.800 -0.069 0.000 2.110 324 Q HA 0.300 4.640 4.340 0.000 0.000 0.232 324 Q C 1.299 177.264 176.000 -0.059 0.000 0.810 324 Q CA -0.136 55.630 55.803 -0.061 0.000 1.083 324 Q CB 0.527 29.240 28.738 -0.042 0.000 1.193 324 Q HN 0.656 nan 8.270 nan 0.000 0.471 325 L N 1.997 123.178 121.223 -0.070 0.000 2.485 325 L HA 0.072 4.412 4.340 0.000 0.000 0.275 325 L C 0.907 177.741 176.870 -0.060 0.000 1.207 325 L CA 0.198 55.004 54.840 -0.057 0.000 0.855 325 L CB 0.335 42.360 42.059 -0.058 0.000 1.114 325 L HN 0.086 nan 8.230 nan 0.000 0.485 326 S N -0.012 115.666 115.700 -0.036 0.000 2.722 326 S HA 0.311 4.782 4.470 0.000 0.000 0.292 326 S C 0.975 175.567 174.600 -0.013 0.000 1.135 326 S CA -0.505 57.679 58.200 -0.027 0.000 1.003 326 S CB 1.564 64.755 63.200 -0.016 0.000 1.067 326 S HN 0.630 nan 8.310 nan 0.000 0.546 327 T N 1.530 116.082 114.554 -0.003 0.000 2.699 327 T HA -0.174 4.176 4.350 0.000 0.000 0.268 327 T C 1.682 176.394 174.700 0.021 0.000 1.036 327 T CA 1.756 63.866 62.100 0.016 0.000 1.147 327 T CB -0.759 68.121 68.868 0.020 0.000 0.862 327 T HN 0.736 nan 8.240 nan 0.000 0.446 328 N N 0.792 119.500 118.700 0.014 0.000 2.289 328 N HA -0.142 4.598 4.740 0.000 0.000 0.184 328 N C 1.122 176.644 175.510 0.020 0.000 1.016 328 N CA 0.990 54.050 53.050 0.017 0.000 0.872 328 N CB -0.082 38.413 38.487 0.013 0.000 0.973 328 N HN 0.354 nan 8.380 nan 0.000 0.433 329 D N 0.303 120.712 120.400 0.015 0.000 2.224 329 D HA -0.073 4.567 4.640 0.000 0.000 0.205 329 D C 1.605 177.923 176.300 0.030 0.000 0.965 329 D CA 0.444 54.454 54.000 0.017 0.000 0.852 329 D CB 0.230 41.033 40.800 0.006 0.000 0.947 329 D HN 0.237 nan 8.370 nan 0.000 0.494 330 L N 0.627 121.871 121.223 0.034 0.000 2.354 330 L HA 0.208 4.548 4.340 0.000 0.000 0.212 330 L C 1.230 178.135 176.870 0.058 0.000 1.091 330 L CA 0.320 55.191 54.840 0.053 0.000 0.828 330 L CB -0.510 41.588 42.059 0.066 0.000 0.973 330 L HN 0.049 nan 8.230 nan 0.000 0.461 331 I N -3.287 117.313 120.570 0.049 0.000 2.834 331 I HA 0.598 4.768 4.170 0.000 0.000 0.305 331 I C 1.320 177.465 176.117 0.048 0.000 1.008 331 I CA -0.031 61.297 61.300 0.047 0.000 1.273 331 I CB 0.777 38.801 38.000 0.040 0.000 1.432 331 I HN 0.253 nan 8.210 nan 0.000 0.557 332 G N 2.488 111.316 108.800 0.047 0.000 2.159 332 G HA2 -0.193 3.767 3.960 0.000 0.000 0.256 332 G HA3 -0.193 3.767 3.960 0.000 0.000 0.256 332 G C 0.551 175.489 174.900 0.064 0.000 0.977 332 G CA -0.035 45.096 45.100 0.051 0.000 0.652 332 G HN 1.365 nan 8.290 nan 0.000 0.531 333 G N -0.448 108.392 108.800 0.066 0.000 2.484 333 G HA2 0.505 4.465 3.960 0.000 0.000 0.235 333 G HA3 0.505 4.465 3.960 0.000 0.000 0.235 333 G C 1.058 176.010 174.900 0.088 0.000 1.282 333 G CA 1.161 46.311 45.100 0.082 0.000 0.857 333 G HN 1.322 nan 8.290 nan 0.000 0.571 334 T N -1.623 113.007 114.554 0.125 0.000 2.958 334 T HA 0.399 4.749 4.350 0.000 0.000 0.256 334 T C -0.030 174.792 174.700 0.203 0.000 0.983 334 T CA -0.090 62.090 62.100 0.133 0.000 0.924 334 T CB 0.195 69.146 68.868 0.137 0.000 1.136 334 T HN 0.578 nan 8.240 nan 0.000 0.506 335 F N 0.847 120.803 119.950 0.009 0.000 2.725 335 F HA 0.535 5.062 4.527 0.000 0.000 0.309 335 F C -2.005 173.822 175.800 0.046 0.000 1.132 335 F CA -0.375 57.624 58.000 -0.002 0.000 0.957 335 F CB 1.670 40.649 39.000 -0.035 0.000 1.286 335 F HN -0.055 nan 8.300 nan 0.000 0.440 336 T N 5.274 119.560 114.554 -0.447 0.000 2.916 336 T HA 0.649 4.999 4.350 0.000 0.000 0.298 336 T C -1.204 173.362 174.700 -0.222 0.000 1.031 336 T CA -0.591 61.398 62.100 -0.185 0.000 0.993 336 T CB 1.750 70.543 68.868 -0.125 0.000 1.045 336 T HN 0.520 nan 8.240 nan 0.000 0.454 337 L N 1.839 123.073 121.223 0.018 0.000 2.334 337 L HA 0.745 5.085 4.340 0.000 0.000 0.276 337 L C 0.108 176.994 176.870 0.027 0.000 1.014 337 L CA -0.849 54.018 54.840 0.046 0.000 0.815 337 L CB 1.999 44.186 42.059 0.213 0.000 1.268 337 L HN 0.572 nan 8.230 nan 0.000 0.428 338 S N 1.727 117.415 115.700 -0.020 0.000 2.733 338 S HA 0.254 4.725 4.470 0.000 0.000 0.307 338 S C -0.365 174.237 174.600 0.004 0.000 1.127 338 S CA -0.691 57.506 58.200 -0.006 0.000 1.097 338 S CB 0.444 63.621 63.200 -0.037 0.000 1.003 338 S HN 0.578 nan 8.310 nan 0.000 0.477 339 N N 5.004 123.742 118.700 0.064 0.000 3.050 339 N HA 0.110 4.850 4.740 0.000 0.000 0.289 339 N C 0.876 176.414 175.510 0.047 0.000 1.209 339 N CA -0.385 52.717 53.050 0.087 0.000 1.154 339 N CB -0.214 38.376 38.487 0.170 0.000 1.444 339 N HN 0.672 nan 8.380 nan 0.000 0.529 340 I N 1.106 121.678 120.570 0.003 0.000 2.454 340 I HA -0.019 4.151 4.170 0.000 0.000 0.254 340 I C 1.957 178.073 176.117 -0.002 0.000 1.156 340 I CA 0.883 62.179 61.300 -0.006 0.000 1.433 340 I CB -0.718 37.264 38.000 -0.030 0.000 1.082 340 I HN 0.473 nan 8.210 nan 0.000 0.432 341 G N -0.457 108.340 108.800 -0.005 0.000 2.527 341 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 341 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 341 G C 1.646 176.564 174.900 0.030 0.000 1.117 341 G CA 1.029 46.127 45.100 -0.003 0.000 0.759 341 G HN 0.579 nan 8.290 nan 0.000 0.556 342 S N -0.239 115.494 115.700 0.055 0.000 2.447 342 S HA 0.087 4.557 4.470 0.000 0.000 0.233 342 S C 2.059 176.683 174.600 0.039 0.000 1.006 342 S CA 0.828 59.067 58.200 0.064 0.000 0.957 342 S CB -0.104 63.143 63.200 0.079 0.000 0.773 342 S HN 0.405 nan 8.310 nan 0.000 0.507 343 I N 0.455 121.039 120.570 0.024 0.000 3.136 343 I HA 0.429 4.599 4.170 0.000 0.000 0.262 343 I C 1.414 177.532 176.117 0.001 0.000 1.132 343 I CA 0.483 61.791 61.300 0.013 0.000 1.450 343 I CB 0.224 38.231 38.000 0.011 0.000 1.315 343 I HN 0.511 nan 8.210 nan 0.000 0.460 344 G N -0.540 108.254 108.800 -0.009 0.000 2.428 344 G HA2 0.511 4.471 3.960 0.000 0.000 0.304 344 G HA3 0.511 4.471 3.960 0.000 0.000 0.304 344 G C -0.827 174.049 174.900 -0.041 0.000 1.303 344 G CA -0.058 45.028 45.100 -0.023 0.000 0.825 344 G HN 0.567 nan 8.290 nan 0.000 0.484 345 G N -2.488 106.280 108.800 -0.052 0.000 2.603 345 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 345 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 345 G C 0.389 175.219 174.900 -0.117 0.000 1.286 345 G CA 0.665 45.723 45.100 -0.069 0.000 0.871 345 G HN 2.107 nan 8.290 nan 0.000 0.568 346 T N -2.562 111.904 114.554 -0.147 0.000 3.257 346 T HA 0.520 4.870 4.350 0.000 0.000 0.176 346 T C 0.866 175.334 174.700 -0.386 0.000 0.892 346 T CA 0.605 62.527 62.100 -0.298 0.000 1.147 346 T CB 0.166 68.863 68.868 -0.285 0.000 1.840 346 T HN 0.787 nan 8.240 nan 0.000 0.375 347 Y N 2.121 122.363 120.300 -0.096 0.000 2.326 347 Y HA 0.735 5.285 4.550 0.000 0.000 0.324 347 Y C 0.676 176.512 175.900 -0.106 0.000 1.291 347 Y CA -0.350 57.680 58.100 -0.116 0.000 1.348 347 Y CB 0.735 39.128 38.460 -0.112 0.000 1.294 347 Y HN 0.869 nan 8.280 nan 0.000 0.525 348 A N 1.143 124.001 122.820 0.064 0.000 2.599 348 A HA 0.631 4.951 4.320 0.000 0.000 0.290 348 A C -1.547 176.020 177.584 -0.028 0.000 1.101 348 A CA -0.981 51.051 52.037 -0.009 0.000 0.674 348 A CB 1.933 20.903 19.000 -0.050 0.000 1.277 348 A HN 0.498 nan 8.150 nan 0.000 0.419 349 K N 2.021 122.396 120.400 -0.042 0.000 2.592 349 K HA 0.381 4.702 4.320 0.000 0.000 0.212 349 K C -2.644 173.929 176.600 -0.045 0.000 1.013 349 K CA -1.465 54.793 56.287 -0.048 0.000 1.034 349 K CB 0.921 33.386 32.500 -0.058 0.000 1.292 349 K HN 0.641 nan 8.250 nan 0.000 0.521 350 P HA 0.118 nan 4.420 nan 0.000 0.272 350 P C -0.371 176.945 177.300 0.028 0.000 1.230 350 P CA -0.511 62.575 63.100 -0.023 0.000 0.788 350 P CB 1.021 32.694 31.700 -0.046 0.000 0.949 351 V N 3.282 123.212 119.914 0.026 0.000 2.394 351 V HA 0.217 4.338 4.120 0.000 0.000 0.282 351 V C 0.887 177.086 176.094 0.175 0.000 1.031 351 V CA -0.748 61.610 62.300 0.095 0.000 0.881 351 V CB 0.887 32.705 31.823 -0.007 0.000 0.982 351 V HN 0.400 nan 8.190 nan 0.000 0.451 352 I N 5.330 126.115 120.570 0.358 0.000 2.710 352 I HA 0.032 4.202 4.170 0.000 0.000 0.286 352 I C -0.297 175.853 176.117 0.055 0.000 1.181 352 I CA -0.041 61.304 61.300 0.074 0.000 1.430 352 I CB 0.391 38.304 38.000 -0.145 0.000 1.367 352 I HN 0.284 nan 8.210 nan 0.000 0.577 353 L N 9.408 130.630 121.223 -0.002 0.000 2.270 353 L HA 0.401 4.741 4.340 0.000 0.000 0.286 353 L C -2.102 174.764 176.870 -0.006 0.000 1.059 353 L CA -2.267 52.574 54.840 0.002 0.000 0.839 353 L CB -0.076 41.980 42.059 -0.004 0.000 1.221 353 L HN 0.267 nan 8.230 nan 0.000 0.431 354 P HA 0.138 nan 4.420 nan 0.000 0.269 354 P C -1.840 175.458 177.300 -0.003 0.000 1.209 354 P CA -0.756 62.340 63.100 -0.007 0.000 0.776 354 P CB 0.067 31.767 31.700 -0.000 0.000 0.876 355 P HA 0.092 nan 4.420 nan 0.000 0.257 355 P C -0.183 177.103 177.300 -0.023 0.000 1.325 355 P CA 0.250 63.342 63.100 -0.013 0.000 0.850 355 P CB 0.419 32.114 31.700 -0.008 0.000 1.324 356 E N 0.109 120.297 120.200 -0.020 0.000 2.410 356 E HA 0.099 4.449 4.350 0.000 0.000 0.255 356 E C 1.084 177.649 176.600 -0.060 0.000 1.194 356 E CA -0.133 56.250 56.400 -0.028 0.000 0.955 356 E CB 0.925 30.610 29.700 -0.025 0.000 0.988 356 E HN -0.053 nan 8.360 nan 0.000 0.461 357 V N -2.931 116.943 119.914 -0.067 0.000 3.556 357 V HA 0.563 4.683 4.120 0.000 0.000 0.287 357 V C 0.205 176.232 176.094 -0.112 0.000 1.422 357 V CA 0.281 62.523 62.300 -0.096 0.000 1.038 357 V CB 0.250 32.015 31.823 -0.097 0.000 0.850 357 V HN 0.560 nan 8.190 nan 0.000 0.437 358 A N 0.099 122.848 122.820 -0.119 0.000 2.587 358 A HA 0.919 5.239 4.320 0.000 0.000 0.293 358 A C -1.387 175.972 177.584 -0.376 0.000 1.087 358 A CA -0.538 51.398 52.037 -0.168 0.000 0.692 358 A CB 2.494 21.450 19.000 -0.073 0.000 1.291 358 A HN 0.612 nan 8.150 nan 0.000 0.407 359 I N -0.056 120.353 120.570 -0.268 0.000 2.841 359 I HA 0.701 4.871 4.170 0.000 0.000 0.298 359 I C -0.308 175.770 176.117 -0.065 0.000 1.304 359 I CA -0.374 60.740 61.300 -0.309 0.000 1.019 359 I CB 2.282 40.178 38.000 -0.173 0.000 1.282 359 I HN 0.995 nan 8.210 nan 0.000 0.432 360 G N 4.468 113.168 108.800 -0.167 0.000 2.542 360 G HA2 0.794 4.754 3.960 0.000 0.000 0.311 360 G HA3 0.794 4.754 3.960 0.000 0.000 0.311 360 G C -1.683 172.969 174.900 -0.414 0.000 1.298 360 G CA -0.553 44.256 45.100 -0.485 0.000 0.973 360 G HN 0.813 nan 8.290 nan 0.000 0.487 361 A N 1.661 124.220 122.820 -0.435 0.000 2.318 361 A HA 0.759 5.079 4.320 0.000 0.000 0.317 361 A C -0.450 176.934 177.584 -0.333 0.000 1.159 361 A CA -0.531 51.340 52.037 -0.277 0.000 0.799 361 A CB 0.801 19.694 19.000 -0.179 0.000 1.194 361 A HN 0.665 nan 8.150 nan 0.000 0.479 362 L N 2.929 124.010 121.223 -0.238 0.000 2.275 362 L HA 0.616 4.956 4.340 0.000 0.000 0.288 362 L C 1.087 177.866 176.870 -0.151 0.000 1.046 362 L CA -0.372 54.333 54.840 -0.224 0.000 0.805 362 L CB 1.460 43.416 42.059 -0.171 0.000 1.193 362 L HN 0.800 nan 8.230 nan 0.000 0.426 363 G N 1.350 110.036 108.800 -0.190 0.000 2.525 363 G HA2 0.379 4.339 3.960 0.000 0.000 0.287 363 G HA3 0.379 4.339 3.960 0.000 0.000 0.287 363 G C -0.402 174.426 174.900 -0.121 0.000 1.350 363 G CA -0.488 44.512 45.100 -0.166 0.000 1.039 363 G HN 0.471 nan 8.290 nan 0.000 0.513 364 T N 0.979 115.466 114.554 -0.113 0.000 2.834 364 T HA 0.228 4.578 4.350 0.000 0.000 0.298 364 T C 0.669 175.300 174.700 -0.115 0.000 0.966 364 T CA 0.141 62.190 62.100 -0.085 0.000 1.141 364 T CB 0.420 69.247 68.868 -0.068 0.000 0.905 364 T HN 0.255 nan 8.240 nan 0.000 0.535 365 I N 3.879 124.377 120.570 -0.120 0.000 2.587 365 I HA 0.167 4.337 4.170 0.000 0.000 0.284 365 I C 0.708 176.759 176.117 -0.111 0.000 1.134 365 I CA 0.434 61.641 61.300 -0.155 0.000 1.410 365 I CB 0.101 37.943 38.000 -0.263 0.000 1.392 365 I HN 0.377 nan 8.210 nan 0.000 0.545 366 K N 5.058 125.394 120.400 -0.106 0.000 2.464 366 K HA 0.717 5.037 4.320 0.000 0.000 0.253 366 K C -1.211 175.343 176.600 -0.077 0.000 0.933 366 K CA -0.813 55.425 56.287 -0.082 0.000 0.801 366 K CB 2.184 34.632 32.500 -0.086 0.000 1.271 366 K HN 0.640 nan 8.250 nan 0.000 0.430 367 A N 4.755 127.538 122.820 -0.061 0.000 2.309 367 A HA 0.546 4.866 4.320 0.000 0.000 0.290 367 A C -0.822 176.725 177.584 -0.061 0.000 1.206 367 A CA -0.414 51.588 52.037 -0.057 0.000 0.850 367 A CB -0.056 18.917 19.000 -0.045 0.000 1.118 367 A HN 0.610 nan 8.150 nan 0.000 0.523 368 L N 3.326 124.507 121.223 -0.069 0.000 2.388 368 L HA 0.450 4.790 4.340 0.000 0.000 0.264 368 L C -2.521 174.293 176.870 -0.094 0.000 0.998 368 L CA -2.375 52.418 54.840 -0.078 0.000 0.817 368 L CB 2.615 44.625 42.059 -0.081 0.000 1.338 368 L HN 0.396 nan 8.230 nan 0.000 0.414 369 P HA 0.182 nan 4.420 nan 0.000 0.266 369 P C -1.101 176.066 177.300 -0.222 0.000 1.215 369 P CA -0.095 62.908 63.100 -0.162 0.000 0.763 369 P CB 0.445 32.038 31.700 -0.178 0.000 0.806 370 R N 2.667 123.037 120.500 -0.216 0.000 2.744 370 R HA 0.447 4.787 4.340 0.000 0.000 0.279 370 R C -0.428 175.747 176.300 -0.207 0.000 0.977 370 R CA -0.925 55.037 56.100 -0.231 0.000 0.906 370 R CB 0.962 31.205 30.300 -0.095 0.000 1.197 370 R HN 0.285 nan 8.270 nan 0.000 0.463 371 F N 2.556 122.504 119.950 -0.003 0.000 2.529 371 F HA 0.074 4.601 4.527 0.000 0.000 0.365 371 F C 1.626 177.424 175.800 -0.003 0.000 1.102 371 F CA -0.168 57.831 58.000 -0.002 0.000 1.271 371 F CB 0.265 39.265 39.000 0.001 0.000 1.120 371 F HN 0.433 nan 8.300 nan 0.000 0.579 372 N N 2.583 121.406 118.700 0.205 0.000 2.405 372 N HA 0.081 4.821 4.740 0.000 0.000 0.269 372 N C 0.649 176.214 175.510 0.092 0.000 1.249 372 N CA -0.392 52.724 53.050 0.110 0.000 0.974 372 N CB 0.372 38.900 38.487 0.068 0.000 1.204 372 N HN 0.640 nan 8.380 nan 0.000 0.565 373 E N 0.382 120.614 120.200 0.054 0.000 2.070 373 E HA -0.225 4.125 4.350 0.000 0.000 0.197 373 E C 1.029 177.640 176.600 0.019 0.000 1.004 373 E CA 1.421 57.841 56.400 0.033 0.000 0.805 373 E CB -0.254 29.461 29.700 0.025 0.000 0.744 373 E HN 0.593 nan 8.360 nan 0.000 0.451 374 K N -0.269 120.145 120.400 0.024 0.000 2.574 374 K HA -0.034 4.286 4.320 0.000 0.000 0.193 374 K C 0.858 177.459 176.600 0.001 0.000 1.035 374 K CA 0.491 56.785 56.287 0.012 0.000 0.982 374 K CB -0.067 32.443 32.500 0.018 0.000 0.795 374 K HN 0.360 nan 8.250 nan 0.000 0.491 375 G N 1.185 109.985 108.800 -0.000 0.000 2.143 375 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 375 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 375 G C -0.555 174.357 174.900 0.020 0.000 0.991 375 G CA -0.010 45.043 45.100 -0.078 0.000 0.689 375 G HN 0.319 nan 8.290 nan 0.000 0.522 376 E N 0.090 120.388 120.200 0.163 0.000 2.183 376 E HA 0.468 4.818 4.350 0.000 0.000 0.271 376 E C 0.402 177.185 176.600 0.305 0.000 0.919 376 E CA -0.964 55.571 56.400 0.224 0.000 0.781 376 E CB 2.408 32.172 29.700 0.107 0.000 1.140 376 E HN 0.146 nan 8.360 nan 0.000 0.402 377 V N 2.704 122.775 119.914 0.262 0.000 2.452 377 V HA -0.045 4.075 4.120 0.000 0.000 0.286 377 V C 0.784 176.879 176.094 0.002 0.000 0.995 377 V CA -0.085 62.226 62.300 0.018 0.000 1.116 377 V CB -1.209 30.589 31.823 -0.041 0.000 0.954 377 V HN 0.824 nan 8.190 nan 0.000 0.473 378 C N 3.848 123.132 119.300 -0.027 0.000 2.973 378 C HA 0.680 5.140 4.460 0.000 0.000 0.329 378 C C -0.133 174.830 174.990 -0.045 0.000 1.327 378 C CA -1.468 57.538 59.018 -0.019 0.000 1.632 378 C CB 1.796 29.538 27.740 0.004 0.000 2.098 378 C HN 0.811 nan 8.230 nan 0.000 0.469 379 K N 1.517 121.896 120.400 -0.035 0.000 2.284 379 K HA 0.566 4.886 4.320 0.000 0.000 0.287 379 K C -0.143 176.432 176.600 -0.042 0.000 1.081 379 K CA 0.158 56.420 56.287 -0.042 0.000 0.910 379 K CB 0.502 32.983 32.500 -0.032 0.000 1.088 379 K HN 0.951 nan 8.250 nan 0.000 0.478 380 A N 4.511 127.299 122.820 -0.053 0.000 2.317 380 A HA 0.290 4.610 4.320 0.000 0.000 0.327 380 A C -0.689 176.860 177.584 -0.059 0.000 1.178 380 A CA -0.779 51.227 52.037 -0.052 0.000 0.817 380 A CB 0.946 19.913 19.000 -0.054 0.000 1.189 380 A HN 0.674 nan 8.150 nan 0.000 0.489 381 Q N 2.350 122.114 119.800 -0.060 0.000 2.377 381 Q HA 0.317 4.657 4.340 0.000 0.000 0.249 381 Q C -0.746 175.199 176.000 -0.092 0.000 1.005 381 Q CA -0.062 55.695 55.803 -0.077 0.000 0.912 381 Q CB 1.071 29.764 28.738 -0.076 0.000 1.223 381 Q HN 0.540 nan 8.270 nan 0.000 0.459 382 I N 2.887 123.398 120.570 -0.098 0.000 2.404 382 I HA 0.454 4.624 4.170 0.000 0.000 0.293 382 I C 0.033 176.072 176.117 -0.131 0.000 0.992 382 I CA -0.629 60.610 61.300 -0.101 0.000 1.149 382 I CB 1.463 39.409 38.000 -0.089 0.000 1.315 382 I HN 0.524 nan 8.210 nan 0.000 0.446 383 M N 5.829 125.346 119.600 -0.137 0.000 2.464 383 M HA 0.445 4.925 4.480 0.000 0.000 0.308 383 M C -1.194 174.997 176.300 -0.182 0.000 1.127 383 M CA -0.473 54.727 55.300 -0.168 0.000 0.913 383 M CB 2.275 34.774 32.600 -0.168 0.000 1.689 383 M HN 0.530 nan 8.290 nan 0.000 0.445 384 N N 1.456 119.992 118.700 -0.274 0.000 2.487 384 N HA 0.617 5.357 4.740 0.000 0.000 0.292 384 N C -1.571 173.775 175.510 -0.273 0.000 1.108 384 N CA -0.610 52.223 53.050 -0.361 0.000 0.956 384 N CB 2.476 40.466 38.487 -0.828 0.000 1.176 384 N HN 0.359 nan 8.380 nan 0.000 0.484 385 V N 0.757 120.551 119.914 -0.200 0.000 2.709 385 V HA 0.587 4.707 4.120 0.000 0.000 0.308 385 V C -1.249 174.645 176.094 -0.334 0.000 1.062 385 V CA -0.335 61.752 62.300 -0.355 0.000 0.901 385 V CB 1.884 33.472 31.823 -0.392 0.000 1.003 385 V HN 0.709 nan 8.190 nan 0.000 0.425 386 S N 6.058 121.480 115.700 -0.463 0.000 2.596 386 S HA 0.578 5.048 4.470 0.000 0.000 0.318 386 S C -1.322 173.014 174.600 -0.441 0.000 1.097 386 S CA -0.413 57.609 58.200 -0.297 0.000 1.080 386 S CB 0.928 64.062 63.200 -0.109 0.000 0.991 386 S HN 0.718 nan 8.310 nan 0.000 0.471 387 W N 1.723 123.024 121.300 0.002 0.000 2.469 387 W HA 0.609 5.269 4.660 0.000 0.000 0.320 387 W C 0.353 176.856 176.519 -0.026 0.000 1.086 387 W CA -0.499 56.845 57.345 -0.001 0.000 1.211 387 W CB 1.122 30.642 29.460 0.101 0.000 1.298 387 W HN 0.394 nan 8.180 nan 0.000 0.525 388 S N 1.588 117.404 115.700 0.193 0.000 2.503 388 S HA 0.895 5.365 4.470 0.000 0.000 0.301 388 S C -0.644 174.006 174.600 0.083 0.000 1.087 388 S CA -0.726 57.550 58.200 0.127 0.000 1.042 388 S CB 1.595 64.892 63.200 0.163 0.000 1.043 388 S HN 0.547 nan 8.310 nan 0.000 0.489 389 A N 1.473 124.328 122.820 0.058 0.000 2.572 389 A HA 0.616 4.936 4.320 0.000 0.000 0.295 389 A C -1.439 176.111 177.584 -0.056 0.000 1.072 389 A CA -0.722 51.307 52.037 -0.012 0.000 0.691 389 A CB 1.141 20.151 19.000 0.017 0.000 1.291 389 A HN 0.640 nan 8.150 nan 0.000 0.404 390 D N 0.590 120.924 120.400 -0.110 0.000 2.344 390 D HA 0.078 4.718 4.640 0.000 0.000 0.253 390 D C 0.587 176.885 176.300 -0.003 0.000 1.255 390 D CA 0.283 54.228 54.000 -0.092 0.000 0.894 390 D CB 0.273 41.009 40.800 -0.107 0.000 1.067 390 D HN 0.560 nan 8.370 nan 0.000 0.492 391 H N 4.401 123.459 119.070 -0.020 0.000 2.559 391 H HA 0.092 4.648 4.556 0.000 0.000 0.273 391 H C 1.448 176.743 175.328 -0.056 0.000 1.000 391 H CA 0.641 56.666 56.048 -0.038 0.000 1.195 391 H CB 0.414 30.175 29.762 -0.001 0.000 1.368 391 H HN 0.459 nan 8.280 nan 0.000 0.592 392 R N -0.070 120.491 120.500 0.101 0.000 2.096 392 R HA -0.087 4.253 4.340 0.000 0.000 0.235 392 R C 1.721 178.040 176.300 0.031 0.000 1.127 392 R CA 1.703 57.827 56.100 0.040 0.000 0.968 392 R CB 0.170 30.475 30.300 0.009 0.000 0.861 392 R HN 0.316 nan 8.270 nan 0.000 0.440 393 I N -2.810 117.767 120.570 0.012 0.000 4.403 393 I HA 0.274 4.444 4.170 0.000 0.000 0.331 393 I C 0.132 176.231 176.117 -0.030 0.000 1.327 393 I CA 0.249 61.541 61.300 -0.013 0.000 1.175 393 I CB 0.130 38.100 38.000 -0.049 0.000 1.165 393 I HN -0.127 nan 8.210 nan 0.000 0.413 394 I N 4.212 124.748 120.570 -0.055 0.000 2.355 394 I HA 0.231 4.401 4.170 0.000 0.000 0.288 394 I C -0.572 175.384 176.117 -0.267 0.000 0.999 394 I CA -0.595 60.624 61.300 -0.135 0.000 1.163 394 I CB 1.363 39.268 38.000 -0.159 0.000 1.316 394 I HN 0.105 nan 8.210 nan 0.000 0.454 395 D N 4.243 124.509 120.400 -0.223 0.000 2.387 395 D HA 0.242 4.882 4.640 0.000 0.000 0.251 395 D C 1.321 177.330 176.300 -0.485 0.000 1.141 395 D CA -0.656 53.158 54.000 -0.310 0.000 0.987 395 D CB 1.010 41.759 40.800 -0.086 0.000 1.116 395 D HN 0.498 nan 8.370 nan 0.000 0.491 396 G N -0.542 107.899 108.800 -0.597 0.000 2.432 396 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 396 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 396 G C 1.412 176.159 174.900 -0.256 0.000 1.135 396 G CA 0.901 45.684 45.100 -0.529 0.000 0.767 396 G HN 0.632 nan 8.290 nan 0.000 0.550 397 A N 0.571 123.276 122.820 -0.191 0.000 1.877 397 A HA -0.024 4.296 4.320 0.000 0.000 0.216 397 A C 2.532 179.992 177.584 -0.205 0.000 1.186 397 A CA 2.442 54.392 52.037 -0.145 0.000 0.620 397 A CB -1.100 17.860 19.000 -0.066 0.000 0.822 397 A HN 0.277 nan 8.150 nan 0.000 0.443 398 T N -0.611 113.831 114.554 -0.187 0.000 2.653 398 T HA -0.197 4.153 4.350 0.000 0.000 0.268 398 T C 1.835 176.267 174.700 -0.446 0.000 1.035 398 T CA 1.844 63.798 62.100 -0.243 0.000 1.154 398 T CB -0.661 68.131 68.868 -0.128 0.000 0.862 398 T HN 0.278 nan 8.240 nan 0.000 0.441 399 V N 0.373 120.056 119.914 -0.384 0.000 2.548 399 V HA -0.068 4.052 4.120 0.000 0.000 0.249 399 V C 2.561 178.292 176.094 -0.605 0.000 1.055 399 V CA 2.168 64.213 62.300 -0.425 0.000 1.065 399 V CB -0.364 31.315 31.823 -0.240 0.000 0.681 399 V HN 0.497 nan 8.190 nan 0.000 0.462 400 S N -0.161 115.100 115.700 -0.731 0.000 2.355 400 S HA -0.172 4.298 4.470 0.000 0.000 0.222 400 S C 2.093 176.464 174.600 -0.383 0.000 1.031 400 S CA 1.730 59.455 58.200 -0.793 0.000 0.993 400 S CB -0.281 62.605 63.200 -0.523 0.000 0.859 400 S HN 0.697 nan 8.310 nan 0.000 0.453 401 R N -0.299 119.972 120.500 -0.382 0.000 2.073 401 R HA -0.075 4.265 4.340 0.000 0.000 0.234 401 R C 2.155 178.101 176.300 -0.591 0.000 1.134 401 R CA 1.747 57.627 56.100 -0.368 0.000 0.952 401 R CB -0.789 29.343 30.300 -0.280 0.000 0.850 401 R HN 0.536 nan 8.270 nan 0.000 0.433 402 F N 1.557 120.776 119.950 -1.218 0.000 2.091 402 F HA -0.300 4.227 4.527 0.000 0.000 0.299 402 F C 2.576 178.161 175.800 -0.358 0.000 1.103 402 F CA 2.029 59.503 58.000 -0.876 0.000 1.228 402 F CB -0.549 37.944 39.000 -0.845 0.000 0.984 402 F HN -0.063 nan 8.300 nan 0.000 0.477 403 S N 0.216 115.651 115.700 -0.442 0.000 2.368 403 S HA -0.196 4.274 4.470 0.000 0.000 0.224 403 S C 1.918 176.564 174.600 0.076 0.000 1.029 403 S CA 1.593 59.689 58.200 -0.172 0.000 0.988 403 S CB -0.560 62.764 63.200 0.207 0.000 0.838 403 S HN 0.532 nan 8.310 nan 0.000 0.462 404 N N 1.396 120.103 118.700 0.012 0.000 2.120 404 N HA -0.060 4.680 4.740 0.000 0.000 0.188 404 N C 1.605 177.124 175.510 0.016 0.000 1.024 404 N CA 1.096 54.183 53.050 0.061 0.000 0.852 404 N CB -0.806 37.705 38.487 0.040 0.000 1.003 404 N HN 0.339 nan 8.380 nan 0.000 0.424 405 L N -0.103 121.088 121.223 -0.054 0.000 1.976 405 L HA -0.110 4.230 4.340 0.000 0.000 0.209 405 L C 2.149 178.968 176.870 -0.085 0.000 1.071 405 L CA 1.621 56.405 54.840 -0.093 0.000 0.746 405 L CB -1.137 40.946 42.059 0.039 0.000 0.890 405 L HN 0.320 nan 8.230 nan 0.000 0.432 406 W N 1.017 122.165 121.300 -0.253 0.000 2.304 406 W HA -0.344 4.316 4.660 0.000 0.000 0.315 406 W C 2.783 179.354 176.519 0.086 0.000 1.233 406 W CA 3.000 60.300 57.345 -0.075 0.000 1.261 406 W CB -0.270 28.982 29.460 -0.347 0.000 1.150 406 W HN 0.242 nan 8.180 nan 0.000 0.494 407 K N 0.165 120.672 120.400 0.179 0.000 2.097 407 K HA -0.200 4.120 4.320 0.000 0.000 0.205 407 K C 2.338 178.909 176.600 -0.047 0.000 1.050 407 K CA 2.069 58.372 56.287 0.026 0.000 0.938 407 K CB -0.572 32.056 32.500 0.212 0.000 0.718 407 K HN 0.228 nan 8.250 nan 0.000 0.442 408 S N -0.558 115.128 115.700 -0.022 0.000 2.402 408 S HA -0.140 4.330 4.470 0.000 0.000 0.229 408 S C 1.813 176.398 174.600 -0.025 0.000 1.021 408 S CA 0.539 58.733 58.200 -0.009 0.000 0.974 408 S CB -0.513 62.742 63.200 0.091 0.000 0.800 408 S HN 0.368 nan 8.310 nan 0.000 0.484 409 Y N 1.704 122.032 120.300 0.047 0.000 2.352 409 Y HA 0.232 4.782 4.550 0.000 0.000 0.292 409 Y C 2.101 177.949 175.900 -0.087 0.000 1.136 409 Y CA 0.379 58.493 58.100 0.024 0.000 1.227 409 Y CB -0.396 38.089 38.460 0.041 0.000 0.991 409 Y HN 0.274 nan 8.280 nan 0.000 0.545 410 L N -1.164 120.038 121.223 -0.035 0.000 2.253 410 L HA -0.011 4.329 4.340 0.000 0.000 0.205 410 L C 1.986 178.790 176.870 -0.111 0.000 1.078 410 L CA 0.678 55.461 54.840 -0.096 0.000 0.805 410 L CB -0.270 41.642 42.059 -0.246 0.000 0.963 410 L HN 0.075 nan 8.230 nan 0.000 0.459 411 E N 0.636 120.756 120.200 -0.132 0.000 2.208 411 E HA -0.020 4.330 4.350 0.000 0.000 0.193 411 E C 0.005 176.481 176.600 -0.207 0.000 0.988 411 E CA 0.558 56.876 56.400 -0.137 0.000 0.828 411 E CB 0.168 29.805 29.700 -0.105 0.000 0.763 411 E HN 0.514 nan 8.360 nan 0.000 0.478 412 N N 1.009 119.517 118.700 -0.320 0.000 2.750 412 N HA 0.129 4.869 4.740 0.000 0.000 0.253 412 N C -2.510 172.762 175.510 -0.397 0.000 1.408 412 N CA -1.024 51.702 53.050 -0.541 0.000 0.780 412 N CB 1.480 39.197 38.487 -1.283 0.000 1.191 412 N HN -0.053 nan 8.380 nan 0.000 0.511 413 P HA -0.034 nan 4.420 nan 0.000 0.236 413 P C 1.162 178.501 177.300 0.065 0.000 1.172 413 P CA 0.543 63.645 63.100 0.003 0.000 0.759 413 P CB 0.289 31.987 31.700 -0.002 0.000 0.843 414 A N -1.237 121.593 122.820 0.016 0.000 2.016 414 A HA -0.082 4.238 4.320 0.000 0.000 0.217 414 A C 1.638 179.414 177.584 0.320 0.000 1.162 414 A CA 0.688 52.800 52.037 0.125 0.000 0.662 414 A CB -1.332 17.724 19.000 0.092 0.000 0.812 414 A HN 0.018 nan 8.150 nan 0.000 0.450 415 F N -0.151 119.888 119.950 0.148 0.000 2.202 415 F HA -0.109 4.418 4.527 0.000 0.000 0.301 415 F C 2.293 178.271 175.800 0.297 0.000 1.082 415 F CA 0.641 58.773 58.000 0.221 0.000 1.313 415 F CB -0.974 38.155 39.000 0.215 0.000 1.024 415 F HN 0.193 nan 8.300 nan 0.000 0.495 416 M N -1.151 118.684 119.600 0.392 0.000 2.156 416 M HA -0.153 4.327 4.480 0.000 0.000 0.264 416 M C 2.254 178.615 176.300 0.101 0.000 1.067 416 M CA 0.929 56.299 55.300 0.118 0.000 1.131 416 M CB -0.541 32.082 32.600 0.039 0.000 1.368 416 M HN 0.108 nan 8.290 nan 0.000 0.416 417 L N 0.802 122.102 121.223 0.128 0.000 2.043 417 L HA -0.227 4.113 4.340 0.000 0.000 0.212 417 L C 2.204 179.129 176.870 0.091 0.000 1.075 417 L CA 1.671 56.570 54.840 0.098 0.000 0.752 417 L CB -0.853 41.266 42.059 0.100 0.000 0.891 417 L HN 0.226 nan 8.230 nan 0.000 0.432 418 L N -0.831 120.465 121.223 0.123 0.000 2.042 418 L HA -0.212 4.128 4.340 0.000 0.000 0.210 418 L C 1.672 178.584 176.870 0.069 0.000 1.076 418 L CA 2.036 56.934 54.840 0.096 0.000 0.749 418 L CB -0.615 41.508 42.059 0.107 0.000 0.893 418 L HN 0.344 nan 8.230 nan 0.000 0.432 419 D N -1.056 119.387 120.400 0.072 0.000 2.398 419 D HA 0.196 4.836 4.640 0.000 0.000 0.210 419 D C 0.490 176.807 176.300 0.028 0.000 1.094 419 D CA 0.061 54.090 54.000 0.049 0.000 0.839 419 D CB 0.308 41.145 40.800 0.062 0.000 0.963 419 D HN 0.272 nan 8.370 nan 0.000 0.506 420 L N 1.047 122.285 121.223 0.025 0.000 2.395 420 L HA 0.286 4.626 4.340 0.000 0.000 0.269 420 L C 0.873 177.753 176.870 0.016 0.000 1.133 420 L CA -0.098 54.751 54.840 0.015 0.000 0.812 420 L CB 0.874 42.941 42.059 0.013 0.000 1.125 420 L HN -0.361 nan 8.230 nan 0.000 0.452 421 K N 0.000 120.406 120.400 0.011 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 0.009 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