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_H DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.003 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 0.752 121.150 120.400 -0.003 0.000 2.433 189 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 189 K C -1.798 174.800 176.600 -0.004 0.000 1.015 189 K CA -0.788 55.497 56.287 -0.003 0.000 0.860 189 K CB 1.759 34.258 32.500 -0.003 0.000 1.359 189 K HN 0.261 nan 8.250 nan 0.000 0.452 190 D N 1.598 121.995 120.400 -0.004 0.000 2.350 190 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 190 D C -0.075 176.222 176.300 -0.005 0.000 1.119 190 D CA 0.208 54.205 54.000 -0.005 0.000 0.886 190 D CB 0.756 41.553 40.800 -0.005 0.000 1.195 190 D HN 0.204 nan 8.370 nan 0.000 0.437 191 R N 1.599 122.096 120.500 -0.006 0.000 2.422 191 R HA 0.283 4.623 4.340 -0.000 0.000 0.307 191 R C -0.920 175.375 176.300 -0.007 0.000 1.004 191 R CA -0.479 55.618 56.100 -0.006 0.000 0.882 191 R CB 0.541 30.838 30.300 -0.006 0.000 1.164 191 R HN 0.311 nan 8.270 nan 0.000 0.489 192 T N 2.695 117.246 114.554 -0.006 0.000 2.904 192 T HA 0.246 4.596 4.350 -0.000 0.000 0.290 192 T C -0.445 174.252 174.700 -0.005 0.000 1.018 192 T CA -0.357 61.739 62.100 -0.006 0.000 1.075 192 T CB 1.343 70.208 68.868 -0.004 0.000 0.986 192 T HN 0.627 nan 8.240 nan 0.000 0.523 193 E N 1.477 121.673 120.200 -0.006 0.000 2.347 193 E HA 0.422 4.772 4.350 -0.000 0.000 0.285 193 E C -2.802 173.797 176.600 -0.002 0.000 0.925 193 E CA -1.478 54.919 56.400 -0.004 0.000 0.779 193 E CB 1.034 30.727 29.700 -0.012 0.000 1.233 193 E HN 0.349 nan 8.360 nan 0.000 0.414 194 P HA 0.153 nan 4.420 nan 0.000 0.271 194 P C -1.115 176.196 177.300 0.018 0.000 1.218 194 P CA -0.541 62.567 63.100 0.013 0.000 0.780 194 P CB 0.695 32.407 31.700 0.020 0.000 0.901 195 V N 3.438 123.365 119.914 0.021 0.000 2.408 195 V HA 0.273 4.393 4.120 -0.000 0.000 0.267 195 V C 0.502 176.641 176.094 0.075 0.000 1.047 195 V CA 0.055 62.379 62.300 0.040 0.000 0.937 195 V CB 0.074 31.914 31.823 0.027 0.000 0.999 195 V HN 0.500 nan 8.190 nan 0.000 0.472 196 K N 2.608 123.090 120.400 0.137 0.000 2.480 196 K HA 0.729 5.049 4.320 -0.000 0.000 0.258 196 K C 0.612 177.291 176.600 0.132 0.000 0.990 196 K CA -0.094 56.262 56.287 0.114 0.000 0.857 196 K CB 2.388 34.943 32.500 0.092 0.000 1.384 196 K HN 0.835 nan 8.250 nan 0.000 0.446 197 G N 1.335 110.175 108.800 0.065 0.000 2.550 197 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.277 197 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.277 197 G C 0.417 175.326 174.900 0.014 0.000 1.190 197 G CA 0.601 45.729 45.100 0.046 0.000 0.971 197 G HN 0.583 nan 8.290 nan 0.000 0.559 198 F N 1.637 121.479 119.950 -0.180 0.000 2.641 198 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 198 F C 2.495 178.188 175.800 -0.178 0.000 1.146 198 F CA 1.910 59.802 58.000 -0.181 0.000 1.464 198 F CB -0.083 38.796 39.000 -0.201 0.000 1.101 198 F HN 0.500 nan 8.300 nan 0.000 0.585 199 H N -1.370 117.770 119.070 0.117 0.000 2.529 199 H HA -0.013 4.543 4.556 -0.000 0.000 0.277 199 H C 1.999 177.324 175.328 -0.006 0.000 0.999 199 H CA 0.713 56.797 56.048 0.059 0.000 1.256 199 H CB 0.046 29.841 29.762 0.054 0.000 1.402 199 H HN 0.152 nan 8.280 nan 0.000 0.566 200 K N 0.531 120.955 120.400 0.040 0.000 2.217 200 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 200 K C 2.346 178.906 176.600 -0.066 0.000 1.051 200 K CA 0.690 56.971 56.287 -0.011 0.000 0.952 200 K CB 0.084 32.565 32.500 -0.031 0.000 0.736 200 K HN 0.250 nan 8.250 nan 0.000 0.453 201 A N 1.443 124.170 122.820 -0.155 0.000 1.902 201 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 201 A C 2.085 179.616 177.584 -0.088 0.000 1.181 201 A CA 1.411 53.330 52.037 -0.196 0.000 0.623 201 A CB -0.391 18.354 19.000 -0.427 0.000 0.818 201 A HN 0.273 nan 8.150 nan 0.000 0.443 202 M N -0.309 119.274 119.600 -0.029 0.000 2.175 202 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 202 M C 1.901 178.204 176.300 0.005 0.000 1.063 202 M CA 1.507 56.814 55.300 0.012 0.000 1.119 202 M CB -0.233 32.402 32.600 0.057 0.000 1.377 202 M HN 0.234 nan 8.290 nan 0.000 0.415 203 V N 1.213 121.130 119.914 0.006 0.000 2.231 203 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 203 V C 2.191 178.279 176.094 -0.010 0.000 1.054 203 V CA 2.325 64.625 62.300 0.000 0.000 1.015 203 V CB -1.050 30.775 31.823 0.003 0.000 0.638 203 V HN 0.500 nan 8.190 nan 0.000 0.444 204 K N -0.152 120.234 120.400 -0.023 0.000 2.009 204 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 204 K C 2.252 178.841 176.600 -0.018 0.000 1.049 204 K CA 2.077 58.349 56.287 -0.025 0.000 0.929 204 K CB -0.693 31.782 32.500 -0.041 0.000 0.714 204 K HN 0.509 nan 8.250 nan 0.000 0.440 205 T N 1.491 116.032 114.554 -0.020 0.000 2.635 205 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 205 T C 1.842 176.545 174.700 0.005 0.000 1.040 205 T CA 1.419 63.514 62.100 -0.009 0.000 1.156 205 T CB -0.061 68.802 68.868 -0.009 0.000 0.863 205 T HN 0.119 nan 8.240 nan 0.000 0.430 206 M N 1.142 120.745 119.600 0.005 0.000 2.288 206 M HA 0.094 4.574 4.480 -0.000 0.000 0.266 206 M C 2.582 178.886 176.300 0.007 0.000 1.072 206 M CA 0.857 56.162 55.300 0.009 0.000 1.132 206 M CB -1.239 31.362 32.600 0.002 0.000 1.386 206 M HN 0.151 nan 8.290 nan 0.000 0.432 207 S N 1.392 117.093 115.700 0.002 0.000 2.356 207 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 207 S C 2.118 176.724 174.600 0.010 0.000 1.032 207 S CA 1.440 59.641 58.200 0.002 0.000 1.005 207 S CB -0.403 62.796 63.200 -0.002 0.000 0.867 207 S HN 0.572 nan 8.310 nan 0.000 0.449 208 A N 1.402 124.228 122.820 0.010 0.000 1.978 208 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 208 A C 2.243 179.847 177.584 0.033 0.000 1.170 208 A CA 1.674 53.720 52.037 0.015 0.000 0.636 208 A CB -0.884 18.120 19.000 0.007 0.000 0.810 208 A HN 0.530 nan 8.150 nan 0.000 0.448 209 A N -0.542 122.307 122.820 0.049 0.000 2.119 209 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 209 A C 1.945 179.606 177.584 0.129 0.000 1.153 209 A CA 0.952 53.053 52.037 0.106 0.000 0.692 209 A CB -0.499 18.578 19.000 0.130 0.000 0.799 209 A HN 0.486 nan 8.150 nan 0.000 0.458 210 L N -0.791 120.469 121.223 0.062 0.000 2.265 210 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 210 L C 2.150 179.057 176.870 0.061 0.000 1.117 210 L CA 1.219 56.086 54.840 0.045 0.000 0.782 210 L CB -0.308 41.761 42.059 0.017 0.000 0.914 210 L HN 0.383 nan 8.230 nan 0.000 0.441 211 K N 0.060 120.494 120.400 0.057 0.000 2.432 211 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 211 K C 0.460 177.096 176.600 0.060 0.000 1.038 211 K CA 0.453 56.768 56.287 0.046 0.000 0.986 211 K CB 0.165 32.682 32.500 0.028 0.000 0.782 211 K HN 0.274 nan 8.250 nan 0.000 0.485 212 I N 2.955 123.584 120.570 0.098 0.000 2.315 212 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 212 I C -2.415 173.810 176.117 0.180 0.000 1.006 212 I CA -2.643 58.703 61.300 0.078 0.000 1.265 212 I CB 1.138 39.128 38.000 -0.017 0.000 1.387 212 I HN -0.271 nan 8.210 nan 0.000 0.475 213 P HA 0.136 nan 4.420 nan 0.000 0.274 213 P C -0.960 176.468 177.300 0.212 0.000 1.291 213 P CA -0.137 63.064 63.100 0.168 0.000 0.815 213 P CB 0.000 31.765 31.700 0.108 0.000 0.897 214 H N 2.571 121.703 119.070 0.104 0.000 2.646 214 H HA 0.332 4.888 4.556 -0.000 0.000 0.325 214 H C -0.385 175.071 175.328 0.214 0.000 1.075 214 H CA 0.093 56.216 56.048 0.125 0.000 1.421 214 H CB 0.028 29.828 29.762 0.063 0.000 1.461 214 H HN 0.301 nan 8.280 nan 0.000 0.525 215 F N 2.355 122.416 119.950 0.185 0.000 2.443 215 F HA 0.593 5.120 4.527 -0.000 0.000 0.335 215 F C 0.306 176.213 175.800 0.178 0.000 1.104 215 F CA -0.871 57.251 58.000 0.203 0.000 1.013 215 F CB 1.191 40.350 39.000 0.264 0.000 1.136 215 F HN 0.526 nan 8.300 nan 0.000 0.470 216 G N 4.438 112.915 108.800 -0.539 0.000 2.388 216 G HA2 0.463 4.423 3.960 -0.000 0.000 0.330 216 G HA3 0.463 4.423 3.960 -0.000 0.000 0.330 216 G C -2.510 171.966 174.900 -0.706 0.000 1.142 216 G CA -0.568 44.262 45.100 -0.450 0.000 0.908 216 G HN 0.787 nan 8.290 nan 0.000 0.473 217 Y N 1.250 121.305 120.300 -0.407 0.000 2.361 217 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 217 Y C -0.528 175.396 175.900 0.041 0.000 1.044 217 Y CA -1.147 56.829 58.100 -0.207 0.000 1.085 217 Y CB 1.083 39.525 38.460 -0.031 0.000 1.194 217 Y HN 0.678 nan 8.280 nan 0.000 0.438 218 C N 4.252 123.226 119.300 -0.544 0.000 2.771 218 C HA 0.814 5.274 4.460 -0.000 0.000 0.333 218 C C -0.805 173.986 174.990 -0.332 0.000 1.267 218 C CA -0.388 58.457 59.018 -0.287 0.000 1.721 218 C CB 1.823 29.408 27.740 -0.259 0.000 2.222 218 C HN 0.920 nan 8.230 nan 0.000 0.485 219 D N -0.646 119.770 120.400 0.027 0.000 2.692 219 D HA 0.372 5.012 4.640 -0.000 0.000 0.290 219 D C -1.565 174.826 176.300 0.153 0.000 1.281 219 D CA -0.328 53.720 54.000 0.081 0.000 0.804 219 D CB 1.585 42.467 40.800 0.137 0.000 1.331 219 D HN 0.794 nan 8.370 nan 0.000 0.432 220 E N 0.076 120.343 120.200 0.111 0.000 2.207 220 E HA 0.655 5.005 4.350 -0.000 0.000 0.270 220 E C -1.322 175.311 176.600 0.056 0.000 0.927 220 E CA -0.794 55.631 56.400 0.042 0.000 0.799 220 E CB 1.907 31.621 29.700 0.023 0.000 1.172 220 E HN 0.074 nan 8.360 nan 0.000 0.404 221 V N 2.410 122.334 119.914 0.017 0.000 2.588 221 V HA 0.200 4.320 4.120 -0.000 0.000 0.304 221 V C -0.852 175.219 176.094 -0.040 0.000 1.042 221 V CA -0.939 61.364 62.300 0.006 0.000 0.877 221 V CB 1.719 33.539 31.823 -0.005 0.000 0.996 221 V HN 0.815 nan 8.190 nan 0.000 0.425 222 D N 4.281 124.658 120.400 -0.038 0.000 2.411 222 D HA 0.282 4.922 4.640 -0.000 0.000 0.225 222 D C 0.453 176.714 176.300 -0.065 0.000 1.156 222 D CA -0.072 53.899 54.000 -0.049 0.000 0.874 222 D CB 1.141 41.920 40.800 -0.034 0.000 1.034 222 D HN 0.477 nan 8.370 nan 0.000 0.502 223 L N 3.348 124.525 121.223 -0.075 0.000 2.685 223 L HA 0.046 4.386 4.340 -0.000 0.000 0.233 223 L C 1.794 178.626 176.870 -0.063 0.000 1.173 223 L CA -0.065 54.728 54.840 -0.078 0.000 0.961 223 L CB -0.114 41.880 42.059 -0.109 0.000 1.217 223 L HN 0.334 nan 8.230 nan 0.000 0.478 224 T N -0.497 114.023 114.554 -0.057 0.000 2.665 224 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 224 T C 1.782 176.458 174.700 -0.040 0.000 1.035 224 T CA 1.437 63.511 62.100 -0.043 0.000 1.151 224 T CB 0.036 68.880 68.868 -0.039 0.000 0.862 224 T HN 0.287 nan 8.240 nan 0.000 0.438 225 E N 0.522 120.688 120.200 -0.057 0.000 2.072 225 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 225 E C 2.239 178.789 176.600 -0.082 0.000 0.985 225 E CA 0.587 56.946 56.400 -0.068 0.000 0.801 225 E CB -0.475 29.173 29.700 -0.087 0.000 0.750 225 E HN 0.293 nan 8.360 nan 0.000 0.452 226 L N 0.690 121.857 121.223 -0.094 0.000 2.042 226 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 226 L C 2.352 179.178 176.870 -0.074 0.000 1.076 226 L CA 1.284 56.033 54.840 -0.151 0.000 0.749 226 L CB -0.606 41.384 42.059 -0.116 0.000 0.893 226 L HN -0.092 nan 8.230 nan 0.000 0.432 227 V N 0.085 120.043 119.914 0.074 0.000 2.282 227 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 227 V C 2.657 178.767 176.094 0.027 0.000 1.057 227 V CA 2.318 64.724 62.300 0.177 0.000 1.032 227 V CB -0.806 31.096 31.823 0.133 0.000 0.645 227 V HN 0.574 nan 8.190 nan 0.000 0.447 228 K N -0.157 120.235 120.400 -0.013 0.000 2.032 228 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 228 K C 2.234 178.800 176.600 -0.057 0.000 1.048 228 K CA 2.113 58.381 56.287 -0.032 0.000 0.927 228 K CB -0.322 32.159 32.500 -0.032 0.000 0.712 228 K HN 0.381 nan 8.250 nan 0.000 0.441 229 L N 1.504 122.673 121.223 -0.091 0.000 2.042 229 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 229 L C 2.696 179.497 176.870 -0.116 0.000 1.076 229 L CA 1.746 56.523 54.840 -0.106 0.000 0.749 229 L CB -0.355 41.607 42.059 -0.162 0.000 0.893 229 L HN 0.202 nan 8.230 nan 0.000 0.432 230 R N -0.845 119.527 120.500 -0.213 0.000 2.115 230 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 230 R C 2.003 178.233 176.300 -0.117 0.000 1.111 230 R CA 1.175 57.153 56.100 -0.205 0.000 0.976 230 R CB -0.199 29.814 30.300 -0.478 0.000 0.870 230 R HN 0.380 nan 8.270 nan 0.000 0.445 231 E N 1.183 121.324 120.200 -0.098 0.000 2.085 231 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 231 E C 1.768 178.347 176.600 -0.035 0.000 0.994 231 E CA 1.558 57.922 56.400 -0.060 0.000 0.801 231 E CB -0.089 29.587 29.700 -0.041 0.000 0.743 231 E HN 0.579 nan 8.360 nan 0.000 0.453 232 E N 0.270 120.455 120.200 -0.026 0.000 2.106 232 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 232 E C 2.233 178.840 176.600 0.011 0.000 0.984 232 E CA 0.524 56.920 56.400 -0.007 0.000 0.806 232 E CB -0.012 29.686 29.700 -0.004 0.000 0.750 232 E HN 0.197 nan 8.360 nan 0.000 0.458 233 L N 0.745 121.985 121.223 0.029 0.000 2.270 233 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 233 L C 2.261 179.169 176.870 0.062 0.000 1.104 233 L CA 0.435 55.314 54.840 0.065 0.000 0.804 233 L CB -0.267 41.875 42.059 0.138 0.000 0.937 233 L HN 0.034 nan 8.230 nan 0.000 0.450 234 K N 0.633 121.053 120.400 0.033 0.000 2.044 234 K HA -0.252 4.068 4.320 -0.000 0.000 0.224 234 K C -0.212 176.433 176.600 0.074 0.000 1.056 234 K CA 2.294 58.598 56.287 0.029 0.000 0.962 234 K CB -1.547 30.932 32.500 -0.034 0.000 0.730 234 K HN 0.264 nan 8.250 nan 0.000 0.453 235 P HA -0.122 nan 4.420 nan 0.000 0.219 235 P C 1.340 178.715 177.300 0.125 0.000 1.146 235 P CA 1.193 64.349 63.100 0.092 0.000 0.808 235 P CB -0.056 31.668 31.700 0.040 0.000 0.779 236 I N -0.925 119.691 120.570 0.077 0.000 2.277 236 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 236 I C 2.339 178.486 176.117 0.050 0.000 1.094 236 I CA 1.264 62.584 61.300 0.034 0.000 1.393 236 I CB -1.121 36.872 38.000 -0.011 0.000 1.078 236 I HN -0.101 nan 8.210 nan 0.000 0.417 237 A N 1.074 123.965 122.820 0.118 0.000 1.908 237 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 237 A C 2.265 179.977 177.584 0.214 0.000 1.181 237 A CA 1.627 53.795 52.037 0.219 0.000 0.627 237 A CB -1.034 18.109 19.000 0.239 0.000 0.818 237 A HN 0.448 nan 8.150 nan 0.000 0.445 238 F N 0.793 120.775 119.950 0.052 0.000 2.186 238 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 238 F C 2.477 178.293 175.800 0.027 0.000 1.090 238 F CA 1.016 59.037 58.000 0.035 0.000 1.307 238 F CB -0.297 38.712 39.000 0.016 0.000 1.019 238 F HN 0.238 nan 8.300 nan 0.000 0.489 239 A N 0.314 123.189 122.820 0.091 0.000 2.019 239 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 239 A C 2.121 179.657 177.584 -0.080 0.000 1.164 239 A CA 1.449 53.475 52.037 -0.018 0.000 0.644 239 A CB -0.623 18.392 19.000 0.025 0.000 0.805 239 A HN 0.471 nan 8.150 nan 0.000 0.449 240 R N -1.406 119.070 120.500 -0.040 0.000 2.334 240 R HA 0.250 4.590 4.340 -0.000 0.000 0.220 240 R C 1.060 177.370 176.300 0.017 0.000 0.917 240 R CA 0.466 56.564 56.100 -0.005 0.000 1.073 240 R CB -0.010 30.303 30.300 0.023 0.000 1.056 240 R HN 0.627 nan 8.270 nan 0.000 0.506 241 G N 1.275 110.009 108.800 -0.111 0.000 2.147 241 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 241 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 241 G C -0.089 174.782 174.900 -0.049 0.000 1.005 241 G CA -0.187 44.824 45.100 -0.148 0.000 0.713 241 G HN 0.148 nan 8.290 nan 0.000 0.515 242 I N -0.144 120.446 120.570 0.034 0.000 2.509 242 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 242 I C 0.310 176.487 176.117 0.100 0.000 1.020 242 I CA -1.524 59.809 61.300 0.055 0.000 1.088 242 I CB 1.824 39.858 38.000 0.057 0.000 1.267 242 I HN 0.033 nan 8.210 nan 0.000 0.430 243 K N 5.018 125.455 120.400 0.061 0.000 2.285 243 K HA 0.370 4.690 4.320 -0.000 0.000 0.286 243 K C -0.871 175.741 176.600 0.020 0.000 1.072 243 K CA -0.607 55.725 56.287 0.076 0.000 0.913 243 K CB 0.904 33.441 32.500 0.062 0.000 1.067 243 K HN 0.373 nan 8.250 nan 0.000 0.479 244 L N 4.501 125.739 121.223 0.026 0.000 2.264 244 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 244 L C -0.041 176.789 176.870 -0.067 0.000 1.039 244 L CA 0.111 54.940 54.840 -0.018 0.000 0.829 244 L CB 0.874 42.952 42.059 0.031 0.000 1.211 244 L HN 0.665 nan 8.230 nan 0.000 0.427 245 S N 3.367 119.020 115.700 -0.079 0.000 2.623 245 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 245 S C 0.989 175.494 174.600 -0.159 0.000 1.148 245 S CA -0.315 57.808 58.200 -0.128 0.000 1.028 245 S CB 0.176 63.373 63.200 -0.004 0.000 1.145 245 S HN 0.464 nan 8.310 nan 0.000 0.523 246 F N 0.169 120.080 119.950 -0.066 0.000 2.367 246 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 246 F C 2.536 177.992 175.800 -0.574 0.000 1.094 246 F CA 0.386 58.202 58.000 -0.307 0.000 1.409 246 F CB -0.494 38.150 39.000 -0.593 0.000 1.064 246 F HN 0.268 nan 8.300 nan 0.000 0.528 247 M N 0.205 119.717 119.600 -0.147 0.000 2.082 247 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 247 M C -0.457 175.871 176.300 0.047 0.000 1.069 247 M CA 1.965 57.276 55.300 0.019 0.000 1.102 247 M CB -2.386 30.298 32.600 0.141 0.000 1.336 247 M HN -0.036 nan 8.290 nan 0.000 0.404 248 P HA -0.141 nan 4.420 nan 0.000 0.216 248 P C 1.456 178.646 177.300 -0.182 0.000 1.150 248 P CA 1.336 64.330 63.100 -0.175 0.000 0.837 248 P CB -0.295 31.180 31.700 -0.375 0.000 0.786 249 F N -2.147 117.787 119.950 -0.026 0.000 2.134 249 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 249 F C 2.147 178.080 175.800 0.222 0.000 1.097 249 F CA 1.058 59.079 58.000 0.035 0.000 1.264 249 F CB -1.472 37.509 39.000 -0.032 0.000 1.001 249 F HN -0.163 nan 8.300 nan 0.000 0.479 250 F N 0.415 120.614 119.950 0.415 0.000 2.126 250 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 250 F C 2.277 178.416 175.800 0.565 0.000 1.096 250 F CA 0.842 59.148 58.000 0.509 0.000 1.255 250 F CB -1.578 37.757 39.000 0.560 0.000 0.997 250 F HN -0.046 nan 8.300 nan 0.000 0.479 251 L N -0.497 121.063 121.223 0.562 0.000 2.027 251 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 251 L C 2.538 179.602 176.870 0.324 0.000 1.074 251 L CA 1.381 56.469 54.840 0.413 0.000 0.745 251 L CB -0.612 41.605 42.059 0.263 0.000 0.898 251 L HN -0.003 nan 8.230 nan 0.000 0.433 252 K N 0.576 121.113 120.400 0.228 0.000 2.057 252 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 252 K C 2.015 178.705 176.600 0.150 0.000 1.049 252 K CA 1.636 58.006 56.287 0.138 0.000 0.931 252 K CB -0.427 32.101 32.500 0.047 0.000 0.714 252 K HN 0.225 nan 8.250 nan 0.000 0.440 253 A N 0.372 123.325 122.820 0.220 0.000 1.930 253 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 253 A C 2.337 180.197 177.584 0.461 0.000 1.175 253 A CA 1.898 54.056 52.037 0.201 0.000 0.627 253 A CB -0.951 18.114 19.000 0.109 0.000 0.815 253 A HN 0.397 nan 8.150 nan 0.000 0.443 254 A N -0.566 122.651 122.820 0.662 0.000 1.877 254 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 254 A C 2.491 180.238 177.584 0.272 0.000 1.186 254 A CA 2.245 54.621 52.037 0.566 0.000 0.620 254 A CB -1.120 18.214 19.000 0.557 0.000 0.822 254 A HN 0.615 nan 8.150 nan 0.000 0.443 255 S N -0.353 115.472 115.700 0.209 0.000 2.359 255 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 255 S C 1.979 176.720 174.600 0.235 0.000 1.039 255 S CA 1.721 60.044 58.200 0.205 0.000 1.042 255 S CB -0.571 62.818 63.200 0.315 0.000 0.915 255 S HN 0.474 nan 8.310 nan 0.000 0.439 256 L N 0.706 122.031 121.223 0.170 0.000 2.042 256 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 256 L C 2.839 179.894 176.870 0.308 0.000 1.076 256 L CA 1.379 56.296 54.840 0.129 0.000 0.749 256 L CB -1.048 40.865 42.059 -0.244 0.000 0.893 256 L HN 0.531 nan 8.230 nan 0.000 0.432 257 G N -0.274 108.767 108.800 0.401 0.000 2.402 257 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 257 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 257 G C 1.599 176.835 174.900 0.559 0.000 1.162 257 G CA 0.383 45.780 45.100 0.495 0.000 0.777 257 G HN 0.244 nan 8.290 nan 0.000 0.539 258 L N 0.053 121.474 121.223 0.329 0.000 2.201 258 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 258 L C 2.780 179.698 176.870 0.079 0.000 1.105 258 L CA 0.275 55.103 54.840 -0.020 0.000 0.775 258 L CB -0.305 41.377 42.059 -0.629 0.000 0.913 258 L HN 0.204 nan 8.230 nan 0.000 0.440 259 L N -0.864 120.484 121.223 0.208 0.000 2.131 259 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 259 L C 2.679 179.566 176.870 0.029 0.000 1.092 259 L CA 0.929 55.871 54.840 0.169 0.000 0.759 259 L CB -0.415 41.737 42.059 0.156 0.000 0.903 259 L HN 0.347 nan 8.230 nan 0.000 0.435 260 Q N -0.620 119.169 119.800 -0.019 0.000 2.212 260 Q HA 0.050 4.390 4.340 -0.000 0.000 0.199 260 Q C 0.226 175.809 176.000 -0.694 0.000 0.950 260 Q CA 0.965 56.560 55.803 -0.346 0.000 0.863 260 Q CB 0.216 28.719 28.738 -0.391 0.000 0.944 260 Q HN 0.376 nan 8.270 nan 0.000 0.465 261 F N 1.697 121.695 119.950 0.079 0.000 2.389 261 F HA 0.287 4.814 4.527 -0.000 0.000 0.327 261 F C -1.540 174.241 175.800 -0.031 0.000 1.204 261 F CA -2.170 55.841 58.000 0.019 0.000 1.209 261 F CB 1.158 40.170 39.000 0.019 0.000 1.460 261 F HN -0.047 nan 8.300 nan 0.000 0.537 262 P HA -0.167 nan 4.420 nan 0.000 0.222 262 P C 1.952 179.377 177.300 0.208 0.000 1.147 262 P CA 1.184 64.364 63.100 0.132 0.000 0.790 262 P CB 0.667 32.441 31.700 0.124 0.000 0.780 263 I N -0.582 120.137 120.570 0.248 0.000 2.567 263 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 263 I C 2.006 178.101 176.117 -0.037 0.000 1.184 263 I CA 0.888 62.279 61.300 0.153 0.000 1.451 263 I CB -0.141 37.958 38.000 0.164 0.000 1.089 263 I HN -0.148 nan 8.210 nan 0.000 0.441 264 L N 0.000 121.172 121.223 -0.086 0.000 2.291 264 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 264 L C 0.854 177.676 176.870 -0.079 0.000 1.120 264 L CA 0.658 55.393 54.840 -0.174 0.000 0.799 264 L CB -0.518 41.257 42.059 -0.473 0.000 0.925 264 L HN 0.205 nan 8.230 nan 0.000 0.446 265 N N 0.691 119.333 118.700 -0.096 0.000 3.228 265 N HA 0.478 5.218 4.740 -0.000 0.000 0.289 265 N C -0.720 174.796 175.510 0.010 0.000 1.419 265 N CA -0.040 52.994 53.050 -0.026 0.000 1.088 265 N CB 0.443 38.871 38.487 -0.099 0.000 1.357 265 N HN 0.183 nan 8.380 nan 0.000 0.504 266 A N -0.034 122.764 122.820 -0.038 0.000 2.602 266 A HA 0.832 5.152 4.320 -0.000 0.000 0.290 266 A C -0.920 176.602 177.584 -0.103 0.000 1.114 266 A CA -0.618 51.342 52.037 -0.128 0.000 0.683 266 A CB 1.358 20.162 19.000 -0.327 0.000 1.281 266 A HN 0.250 nan 8.150 nan 0.000 0.416 267 S N -1.384 114.240 115.700 -0.127 0.000 2.627 267 S HA 0.799 5.269 4.470 -0.000 0.000 0.283 267 S C -1.365 173.169 174.600 -0.111 0.000 1.127 267 S CA -0.491 57.655 58.200 -0.090 0.000 0.863 267 S CB 1.913 65.082 63.200 -0.050 0.000 1.121 267 S HN 1.081 nan 8.310 nan 0.000 0.479 268 V N 2.384 122.251 119.914 -0.078 0.000 2.841 268 V HA 0.377 4.497 4.120 -0.000 0.000 0.310 268 V C -0.894 175.174 176.094 -0.043 0.000 1.090 268 V CA -0.843 61.416 62.300 -0.069 0.000 0.930 268 V CB 2.238 34.020 31.823 -0.068 0.000 1.014 268 V HN 1.064 nan 8.190 nan 0.000 0.425 269 D N 3.236 123.616 120.400 -0.033 0.000 2.325 269 D HA 0.078 4.718 4.640 -0.000 0.000 0.262 269 D C 0.991 177.282 176.300 -0.016 0.000 1.263 269 D CA -0.202 53.785 54.000 -0.020 0.000 1.020 269 D CB 0.512 41.303 40.800 -0.014 0.000 1.117 269 D HN 0.345 nan 8.370 nan 0.000 0.545 270 E N -0.632 119.562 120.200 -0.010 0.000 2.077 270 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 270 E C 0.723 177.319 176.600 -0.006 0.000 0.989 270 E CA 1.094 57.490 56.400 -0.007 0.000 0.800 270 E CB -0.415 29.282 29.700 -0.004 0.000 0.746 270 E HN 0.521 nan 8.360 nan 0.000 0.452 271 N N -0.911 117.786 118.700 -0.006 0.000 2.321 271 N HA 0.065 4.805 4.740 -0.000 0.000 0.242 271 N C -0.562 174.945 175.510 -0.006 0.000 1.141 271 N CA -0.132 52.916 53.050 -0.004 0.000 0.864 271 N CB 0.250 38.735 38.487 -0.002 0.000 1.100 271 N HN 0.010 nan 8.380 nan 0.000 0.510 272 C N 1.648 120.941 119.300 -0.010 0.000 3.563 272 C HA -0.179 4.281 4.460 -0.000 0.000 0.284 272 C C 1.454 176.436 174.990 -0.012 0.000 1.356 272 C CA 0.589 59.598 59.018 -0.015 0.000 2.166 272 C CB -1.504 26.228 27.740 -0.012 0.000 1.399 272 C HN 0.540 nan 8.230 nan 0.000 0.583 273 Q N -0.260 119.534 119.800 -0.011 0.000 2.378 273 Q HA 0.156 4.496 4.340 -0.000 0.000 0.229 273 Q C 0.339 176.336 176.000 -0.006 0.000 0.882 273 Q CA 0.661 56.460 55.803 -0.006 0.000 0.936 273 Q CB 0.290 29.026 28.738 -0.003 0.000 1.092 273 Q HN 0.907 nan 8.270 nan 0.000 0.535 274 N N 0.380 119.072 118.700 -0.013 0.000 2.235 274 N HA 0.461 5.201 4.740 -0.000 0.000 0.293 274 N C -1.670 173.815 175.510 -0.041 0.000 1.083 274 N CA -0.412 52.630 53.050 -0.013 0.000 0.801 274 N CB 2.694 41.179 38.487 -0.004 0.000 1.559 274 N HN -0.007 nan 8.380 nan 0.000 0.472 275 I N 0.984 121.519 120.570 -0.057 0.000 2.378 275 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 275 I C -0.842 175.184 176.117 -0.151 0.000 0.992 275 I CA -0.243 60.963 61.300 -0.157 0.000 1.154 275 I CB 1.128 38.970 38.000 -0.264 0.000 1.315 275 I HN 0.457 nan 8.210 nan 0.000 0.448 276 T N 7.051 121.507 114.554 -0.164 0.000 2.781 276 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 276 T C -0.688 173.921 174.700 -0.151 0.000 1.001 276 T CA -0.022 62.029 62.100 -0.081 0.000 0.950 276 T CB -0.131 68.720 68.868 -0.028 0.000 0.955 276 T HN 0.269 nan 8.240 nan 0.000 0.471 277 Y N 3.150 123.457 120.300 0.011 0.000 2.465 277 Y HA 0.200 4.750 4.550 -0.000 0.000 0.331 277 Y C 1.254 177.169 175.900 0.026 0.000 1.102 277 Y CA -0.127 57.983 58.100 0.016 0.000 1.358 277 Y CB 0.527 38.994 38.460 0.011 0.000 1.213 277 Y HN 0.254 nan 8.280 nan 0.000 0.525 278 K N 2.694 123.182 120.400 0.147 0.000 2.206 278 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 278 K C 0.304 176.991 176.600 0.146 0.000 0.967 278 K CA -0.328 56.029 56.287 0.117 0.000 0.844 278 K CB 1.914 34.468 32.500 0.090 0.000 1.099 278 K HN 0.766 nan 8.250 nan 0.000 0.441 279 A N 2.438 125.320 122.820 0.104 0.000 1.935 279 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 279 A C 0.797 178.401 177.584 0.034 0.000 1.178 279 A CA 0.747 52.825 52.037 0.069 0.000 0.640 279 A CB 0.128 19.144 19.000 0.027 0.000 0.825 279 A HN 0.587 nan 8.150 nan 0.000 0.447 280 S N 0.725 116.458 115.700 0.055 0.000 2.528 280 S HA 0.230 4.700 4.470 -0.000 0.000 0.277 280 S C -0.458 174.250 174.600 0.181 0.000 1.297 280 S CA -0.218 58.008 58.200 0.044 0.000 1.052 280 S CB -0.097 63.135 63.200 0.053 0.000 0.917 280 S HN 0.558 nan 8.310 nan 0.000 0.492 281 H N 3.064 122.160 119.070 0.044 0.000 2.914 281 H HA 0.208 4.764 4.556 -0.000 0.000 0.264 281 H C -0.454 174.921 175.328 0.078 0.000 1.433 281 H CA -0.736 55.345 56.048 0.054 0.000 1.342 281 H CB 0.041 29.826 29.762 0.039 0.000 1.582 281 H HN 0.356 nan 8.280 nan 0.000 0.525 282 N N 4.217 123.041 118.700 0.207 0.000 2.678 282 N HA 0.186 4.926 4.740 -0.000 0.000 0.231 282 N C -0.421 175.197 175.510 0.180 0.000 1.038 282 N CA -0.175 52.968 53.050 0.156 0.000 0.932 282 N CB 0.813 39.369 38.487 0.115 0.000 1.176 282 N HN 0.518 nan 8.380 nan 0.000 0.511 283 I N 0.657 121.347 120.570 0.200 0.000 2.315 283 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 283 I C 1.265 177.496 176.117 0.191 0.000 1.006 283 I CA -0.759 60.694 61.300 0.255 0.000 1.265 283 I CB 1.134 39.324 38.000 0.316 0.000 1.387 283 I HN 0.268 nan 8.210 nan 0.000 0.475 284 G N 7.320 116.217 108.800 0.162 0.000 2.467 284 G HA2 0.476 4.436 3.960 -0.000 0.000 0.257 284 G HA3 0.476 4.436 3.960 -0.000 0.000 0.257 284 G C -0.315 174.650 174.900 0.107 0.000 1.227 284 G CA -0.374 44.790 45.100 0.107 0.000 0.835 284 G HN 0.426 nan 8.290 nan 0.000 0.556 285 I N 1.738 122.362 120.570 0.090 0.000 2.420 285 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 285 I C 0.633 176.789 176.117 0.066 0.000 1.019 285 I CA -1.303 60.051 61.300 0.090 0.000 1.130 285 I CB 0.745 38.799 38.000 0.090 0.000 1.262 285 I HN 0.530 nan 8.210 nan 0.000 0.454 286 A N 8.904 131.757 122.820 0.055 0.000 2.451 286 A HA 0.608 4.928 4.320 -0.000 0.000 0.266 286 A C 0.283 177.895 177.584 0.047 0.000 1.119 286 A CA -0.060 52.003 52.037 0.043 0.000 0.786 286 A CB 0.103 19.119 19.000 0.026 0.000 1.061 286 A HN 0.765 nan 8.150 nan 0.000 0.503 287 M N 1.640 121.269 119.600 0.047 0.000 2.644 287 M HA 0.634 5.114 4.480 -0.000 0.000 0.304 287 M C -1.466 174.860 176.300 0.044 0.000 1.215 287 M CA -0.866 54.460 55.300 0.043 0.000 0.871 287 M CB 2.062 34.685 32.600 0.038 0.000 1.740 287 M HN 0.360 nan 8.290 nan 0.000 0.464 288 D N 1.905 122.329 120.400 0.039 0.000 2.362 288 D HA 0.600 5.240 4.640 -0.000 0.000 0.247 288 D C -0.580 175.741 176.300 0.035 0.000 1.050 288 D CA 0.077 54.104 54.000 0.044 0.000 0.839 288 D CB 2.401 43.227 40.800 0.044 0.000 1.283 288 D HN 0.838 nan 8.370 nan 0.000 0.477 289 T N -2.519 112.056 114.554 0.036 0.000 2.858 289 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 289 T C 0.495 175.218 174.700 0.038 0.000 1.052 289 T CA -0.854 61.257 62.100 0.018 0.000 1.009 289 T CB 1.466 70.322 68.868 -0.020 0.000 1.241 289 T HN 0.344 nan 8.240 nan 0.000 0.542 290 E N 0.483 120.699 120.200 0.027 0.000 2.379 290 E HA 0.042 4.392 4.350 -0.000 0.000 0.209 290 E C 0.390 177.043 176.600 0.088 0.000 1.284 290 E CA -0.247 56.188 56.400 0.059 0.000 1.333 290 E CB -0.615 29.109 29.700 0.039 0.000 1.307 290 E HN 0.796 nan 8.360 nan 0.000 0.441 291 Q N -0.742 119.101 119.800 0.073 0.000 1.956 291 Q HA 0.333 4.673 4.340 -0.000 0.000 0.217 291 Q C 0.275 176.323 176.000 0.081 0.000 0.835 291 Q CA -0.292 55.510 55.803 -0.001 0.000 0.974 291 Q CB 0.608 29.241 28.738 -0.174 0.000 1.258 291 Q HN 0.240 nan 8.270 nan 0.000 0.406 292 G N 1.284 110.193 108.800 0.181 0.000 2.396 292 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.254 292 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.254 292 G C -1.501 173.487 174.900 0.147 0.000 1.248 292 G CA -0.571 44.657 45.100 0.215 0.000 1.033 292 G HN 0.354 nan 8.290 nan 0.000 0.502 293 L N 0.679 121.988 121.223 0.144 0.000 2.360 293 L HA 0.795 5.135 4.340 -0.000 0.000 0.276 293 L C 0.200 177.156 176.870 0.143 0.000 1.121 293 L CA -0.195 54.712 54.840 0.111 0.000 0.845 293 L CB 0.582 42.691 42.059 0.083 0.000 1.143 293 L HN 0.705 nan 8.230 nan 0.000 0.452 294 I N 5.049 125.684 120.570 0.109 0.000 2.498 294 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 294 I C -1.127 175.039 176.117 0.080 0.000 1.032 294 I CA -0.621 60.748 61.300 0.116 0.000 1.073 294 I CB 1.906 39.951 38.000 0.075 0.000 1.251 294 I HN 0.340 nan 8.210 nan 0.000 0.426 295 V N 8.494 128.457 119.914 0.082 0.000 2.383 295 V HA 0.345 4.465 4.120 -0.000 0.000 0.264 295 V C -2.228 173.905 176.094 0.065 0.000 1.001 295 V CA -1.165 61.174 62.300 0.065 0.000 0.828 295 V CB 0.522 32.378 31.823 0.054 0.000 1.069 295 V HN 0.576 nan 8.190 nan 0.000 0.451 296 P HA 0.354 nan 4.420 nan 0.000 0.274 296 P C -0.911 176.427 177.300 0.062 0.000 1.256 296 P CA -0.192 62.941 63.100 0.055 0.000 0.795 296 P CB 1.191 32.916 31.700 0.042 0.000 1.038 297 N N -1.629 117.108 118.700 0.063 0.000 2.321 297 N HA 0.446 5.186 4.740 -0.000 0.000 0.290 297 N C -1.419 174.132 175.510 0.069 0.000 1.212 297 N CA -1.052 52.044 53.050 0.078 0.000 0.767 297 N CB 1.069 39.610 38.487 0.090 0.000 1.494 297 N HN -0.025 nan 8.380 nan 0.000 0.479 298 V N 1.196 121.159 119.914 0.081 0.000 2.364 298 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 298 V C 0.059 176.199 176.094 0.076 0.000 1.036 298 V CA -0.770 61.569 62.300 0.065 0.000 0.880 298 V CB 0.548 32.412 31.823 0.068 0.000 0.991 298 V HN 0.574 nan 8.190 nan 0.000 0.460 299 K N 4.034 124.468 120.400 0.057 0.000 2.350 299 K HA 0.202 4.522 4.320 -0.000 0.000 0.279 299 K C 0.526 177.158 176.600 0.054 0.000 1.027 299 K CA -0.088 56.234 56.287 0.058 0.000 0.969 299 K CB 0.170 32.693 32.500 0.039 0.000 0.954 299 K HN 0.704 nan 8.250 nan 0.000 0.474 300 N N 0.947 119.683 118.700 0.061 0.000 2.727 300 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 300 N C 0.657 176.186 175.510 0.031 0.000 1.040 300 N CA 0.437 53.503 53.050 0.026 0.000 0.712 300 N CB -1.416 37.074 38.487 0.006 0.000 0.912 300 N HN 0.310 nan 8.380 nan 0.000 0.545 301 V N 0.459 120.425 119.914 0.085 0.000 2.720 301 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 301 V C 2.479 178.615 176.094 0.069 0.000 1.082 301 V CA 2.135 64.494 62.300 0.097 0.000 1.101 301 V CB -0.137 31.785 31.823 0.165 0.000 0.693 301 V HN 0.560 nan 8.190 nan 0.000 0.479 302 Q N 1.448 121.253 119.800 0.009 0.000 2.437 302 Q HA -0.115 4.225 4.340 -0.000 0.000 0.210 302 Q C 1.593 177.571 176.000 -0.038 0.000 0.972 302 Q CA 1.801 57.576 55.803 -0.048 0.000 0.903 302 Q CB -0.578 27.995 28.738 -0.275 0.000 0.967 302 Q HN 0.821 nan 8.270 nan 0.000 0.486 303 I N -2.498 118.055 120.570 -0.027 0.000 3.927 303 I HA 0.402 4.572 4.170 -0.000 0.000 0.332 303 I C -0.061 176.056 176.117 -0.001 0.000 1.485 303 I CA -0.755 60.535 61.300 -0.017 0.000 1.131 303 I CB 0.429 38.416 38.000 -0.022 0.000 1.092 303 I HN -0.186 nan 8.210 nan 0.000 0.410 304 R N 1.765 122.269 120.500 0.006 0.000 2.664 304 R HA 0.545 4.885 4.340 -0.000 0.000 0.286 304 R C -0.064 176.240 176.300 0.007 0.000 0.967 304 R CA -0.429 55.675 56.100 0.007 0.000 0.933 304 R CB 1.865 32.166 30.300 0.002 0.000 1.146 304 R HN 0.361 nan 8.270 nan 0.000 0.468 305 S N 0.572 116.281 115.700 0.015 0.000 2.632 305 S HA 0.235 4.705 4.470 -0.000 0.000 0.267 305 S C 1.645 176.234 174.600 -0.017 0.000 1.276 305 S CA -0.750 57.460 58.200 0.017 0.000 0.998 305 S CB 0.688 63.924 63.200 0.060 0.000 0.953 305 S HN 0.608 nan 8.310 nan 0.000 0.547 306 I N 0.141 120.678 120.570 -0.055 0.000 2.236 306 I HA -0.199 3.971 4.170 -0.000 0.000 0.249 306 I C 2.116 178.144 176.117 -0.148 0.000 1.102 306 I CA 1.835 63.028 61.300 -0.178 0.000 1.365 306 I CB -0.383 37.425 38.000 -0.321 0.000 1.051 306 I HN 0.757 nan 8.210 nan 0.000 0.420 307 F N 1.635 121.495 119.950 -0.149 0.000 2.186 307 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 307 F C 2.346 178.098 175.800 -0.080 0.000 1.090 307 F CA 1.589 59.522 58.000 -0.111 0.000 1.307 307 F CB -0.182 38.774 39.000 -0.073 0.000 1.019 307 F HN 0.024 nan 8.300 nan 0.000 0.489 308 E N 0.407 120.535 120.200 -0.121 0.000 2.150 308 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 308 E C 2.256 178.735 176.600 -0.202 0.000 0.985 308 E CA 1.536 57.830 56.400 -0.176 0.000 0.814 308 E CB -0.185 29.500 29.700 -0.025 0.000 0.752 308 E HN 0.488 nan 8.360 nan 0.000 0.466 309 I N 1.075 121.550 120.570 -0.158 0.000 2.252 309 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 309 I C 2.534 178.548 176.117 -0.171 0.000 1.102 309 I CA 0.920 62.147 61.300 -0.122 0.000 1.385 309 I CB -0.304 37.648 38.000 -0.080 0.000 1.064 309 I HN 0.079 nan 8.210 nan 0.000 0.414 310 A N 0.516 123.181 122.820 -0.258 0.000 1.883 310 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 310 A C 2.403 179.815 177.584 -0.287 0.000 1.186 310 A CA 2.628 54.507 52.037 -0.263 0.000 0.624 310 A CB -1.253 17.566 19.000 -0.302 0.000 0.822 310 A HN 0.387 nan 8.150 nan 0.000 0.444 311 T N -0.451 113.830 114.554 -0.456 0.000 2.635 311 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 311 T C 1.934 176.517 174.700 -0.194 0.000 1.040 311 T CA 1.963 63.837 62.100 -0.376 0.000 1.156 311 T CB -0.284 68.284 68.868 -0.500 0.000 0.863 311 T HN 0.634 nan 8.240 nan 0.000 0.430 312 E N 0.840 120.945 120.200 -0.158 0.000 2.072 312 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 312 E C 2.107 178.673 176.600 -0.057 0.000 0.985 312 E CA 0.851 57.200 56.400 -0.085 0.000 0.801 312 E CB -0.569 29.096 29.700 -0.060 0.000 0.750 312 E HN 0.437 nan 8.360 nan 0.000 0.452 313 L N 0.483 121.668 121.223 -0.062 0.000 2.042 313 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 313 L C 2.166 179.017 176.870 -0.032 0.000 1.076 313 L CA 1.757 56.579 54.840 -0.030 0.000 0.749 313 L CB -0.607 41.436 42.059 -0.027 0.000 0.893 313 L HN 0.301 nan 8.230 nan 0.000 0.432 314 N N -0.522 118.143 118.700 -0.058 0.000 2.120 314 N HA -0.230 4.509 4.740 -0.000 0.000 0.188 314 N C 1.980 177.468 175.510 -0.036 0.000 1.024 314 N CA 0.876 53.898 53.050 -0.046 0.000 0.852 314 N CB -0.096 38.353 38.487 -0.064 0.000 1.003 314 N HN 0.271 nan 8.380 nan 0.000 0.424 315 R N 1.442 121.916 120.500 -0.044 0.000 2.073 315 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 315 R C 2.240 178.529 176.300 -0.019 0.000 1.134 315 R CA 0.985 57.065 56.100 -0.032 0.000 0.952 315 R CB -0.230 30.048 30.300 -0.036 0.000 0.850 315 R HN 0.193 nan 8.270 nan 0.000 0.433 316 L N 0.598 121.813 121.223 -0.014 0.000 2.012 316 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 316 L C 2.679 179.549 176.870 -0.000 0.000 1.073 316 L CA 1.630 56.469 54.840 -0.002 0.000 0.748 316 L CB -0.622 41.442 42.059 0.009 0.000 0.891 316 L HN 0.358 nan 8.230 nan 0.000 0.431 317 Q N 0.181 119.982 119.800 0.000 0.000 2.061 317 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 317 Q C 2.262 178.261 176.000 -0.003 0.000 0.984 317 Q CA 1.709 57.514 55.803 0.004 0.000 0.846 317 Q CB -0.156 28.587 28.738 0.008 0.000 0.902 317 Q HN 0.475 nan 8.270 nan 0.000 0.421 318 K N 0.539 120.934 120.400 -0.008 0.000 2.026 318 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 318 K C 2.156 178.747 176.600 -0.015 0.000 1.048 318 K CA 1.112 57.392 56.287 -0.010 0.000 0.929 318 K CB -0.196 32.297 32.500 -0.013 0.000 0.713 318 K HN 0.154 nan 8.250 nan 0.000 0.439 319 L N 0.285 121.498 121.223 -0.016 0.000 2.046 319 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 319 L C 2.571 179.424 176.870 -0.028 0.000 1.077 319 L CA 1.377 56.204 54.840 -0.021 0.000 0.747 319 L CB -0.983 41.066 42.059 -0.017 0.000 0.896 319 L HN 0.392 nan 8.230 nan 0.000 0.432 320 G N -0.449 108.338 108.800 -0.021 0.000 2.491 320 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 320 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 320 G C 1.684 176.565 174.900 -0.031 0.000 1.180 320 G CA 1.079 46.165 45.100 -0.023 0.000 0.774 320 G HN 0.404 nan 8.290 nan 0.000 0.562 321 S N 1.018 116.706 115.700 -0.020 0.000 2.399 321 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 321 S C 2.449 177.031 174.600 -0.029 0.000 1.022 321 S CA 1.143 59.331 58.200 -0.020 0.000 0.983 321 S CB -0.195 62.999 63.200 -0.009 0.000 0.803 321 S HN 0.616 nan 8.310 nan 0.000 0.480 322 A N 0.360 123.160 122.820 -0.032 0.000 2.238 322 A HA 0.525 4.845 4.320 -0.000 0.000 0.210 322 A C 1.546 179.097 177.584 -0.055 0.000 1.179 322 A CA 0.561 52.576 52.037 -0.036 0.000 0.827 322 A CB -0.674 18.309 19.000 -0.028 0.000 0.856 322 A HN 0.900 nan 8.150 nan 0.000 0.488 323 G N -0.726 108.030 108.800 -0.073 0.000 2.246 323 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.273 323 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.273 323 G C 0.318 175.159 174.900 -0.097 0.000 1.055 323 G CA 0.480 45.512 45.100 -0.113 0.000 0.851 323 G HN 0.427 nan 8.290 nan 0.000 0.500 324 Q N -0.908 118.852 119.800 -0.067 0.000 2.159 324 Q HA 0.286 4.626 4.340 -0.000 0.000 0.217 324 Q C 1.338 177.315 176.000 -0.037 0.000 0.818 324 Q CA -0.104 55.670 55.803 -0.049 0.000 1.008 324 Q CB 0.608 29.325 28.738 -0.034 0.000 1.148 324 Q HN 0.676 nan 8.270 nan 0.000 0.491 325 L N 2.229 123.427 121.223 -0.042 0.000 2.490 325 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 325 L C 1.052 177.917 176.870 -0.008 0.000 1.201 325 L CA 0.059 54.887 54.840 -0.019 0.000 0.869 325 L CB 0.277 42.328 42.059 -0.012 0.000 1.123 325 L HN 0.082 nan 8.230 nan 0.000 0.484 326 S N 0.103 115.805 115.700 0.004 0.000 2.624 326 S HA 0.127 4.597 4.470 -0.000 0.000 0.263 326 S C 1.319 175.936 174.600 0.028 0.000 1.287 326 S CA -0.163 58.044 58.200 0.012 0.000 0.990 326 S CB 1.258 64.464 63.200 0.011 0.000 0.950 326 S HN 0.784 nan 8.310 nan 0.000 0.561 327 T N -0.214 114.360 114.554 0.033 0.000 2.788 327 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 327 T C 1.423 176.146 174.700 0.037 0.000 1.044 327 T CA 1.431 63.556 62.100 0.043 0.000 1.139 327 T CB -0.894 67.998 68.868 0.040 0.000 0.867 327 T HN 0.579 nan 8.240 nan 0.000 0.454 328 N N 1.920 120.637 118.700 0.029 0.000 2.223 328 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 328 N C 1.517 177.045 175.510 0.030 0.000 1.016 328 N CA 1.369 54.435 53.050 0.027 0.000 0.863 328 N CB -0.498 38.002 38.487 0.021 0.000 0.983 328 N HN 0.527 nan 8.380 nan 0.000 0.429 329 D N 0.088 120.506 120.400 0.030 0.000 2.178 329 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 329 D C 1.587 177.913 176.300 0.043 0.000 0.974 329 D CA 0.533 54.553 54.000 0.032 0.000 0.841 329 D CB 0.156 40.971 40.800 0.024 0.000 0.953 329 D HN 0.141 nan 8.370 nan 0.000 0.478 330 L N 0.550 121.803 121.223 0.049 0.000 2.408 330 L HA 0.225 4.565 4.340 -0.000 0.000 0.215 330 L C 1.161 178.064 176.870 0.055 0.000 1.081 330 L CA 0.318 55.194 54.840 0.061 0.000 0.840 330 L CB -0.414 41.693 42.059 0.080 0.000 1.002 330 L HN 0.046 nan 8.230 nan 0.000 0.468 331 I N -3.611 116.988 120.570 0.048 0.000 2.797 331 I HA 0.618 4.788 4.170 -0.000 0.000 0.310 331 I C 1.259 177.402 176.117 0.044 0.000 0.990 331 I CA -0.062 61.263 61.300 0.042 0.000 1.228 331 I CB 1.026 39.047 38.000 0.035 0.000 1.406 331 I HN 0.248 nan 8.210 nan 0.000 0.534 332 G N 2.500 111.325 108.800 0.042 0.000 2.159 332 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.256 332 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.256 332 G C 0.522 175.458 174.900 0.061 0.000 0.977 332 G CA -0.044 45.084 45.100 0.047 0.000 0.652 332 G HN 1.354 nan 8.290 nan 0.000 0.531 333 G N -0.508 108.330 108.800 0.063 0.000 2.491 333 G HA2 0.519 4.479 3.960 -0.000 0.000 0.238 333 G HA3 0.519 4.479 3.960 -0.000 0.000 0.238 333 G C 1.056 176.009 174.900 0.088 0.000 1.277 333 G CA 1.117 46.266 45.100 0.082 0.000 0.851 333 G HN 1.319 nan 8.290 nan 0.000 0.573 334 T N -1.762 112.870 114.554 0.129 0.000 2.975 334 T HA 0.409 4.759 4.350 -0.000 0.000 0.261 334 T C -0.046 174.784 174.700 0.216 0.000 0.984 334 T CA -0.119 62.065 62.100 0.140 0.000 0.911 334 T CB 0.145 69.100 68.868 0.145 0.000 1.127 334 T HN 0.575 nan 8.240 nan 0.000 0.514 335 F N 0.868 120.829 119.950 0.018 0.000 2.725 335 F HA 0.513 5.040 4.527 -0.000 0.000 0.311 335 F C -1.950 173.883 175.800 0.055 0.000 1.121 335 F CA -0.389 57.618 58.000 0.012 0.000 0.978 335 F CB 1.586 40.578 39.000 -0.015 0.000 1.274 335 F HN -0.047 nan 8.300 nan 0.000 0.440 336 T N 5.694 119.988 114.554 -0.433 0.000 2.886 336 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 336 T C -1.160 173.406 174.700 -0.223 0.000 1.012 336 T CA -0.599 61.391 62.100 -0.184 0.000 0.982 336 T CB 1.750 70.542 68.868 -0.128 0.000 1.018 336 T HN 0.512 nan 8.240 nan 0.000 0.451 337 L N 1.840 123.073 121.223 0.015 0.000 2.346 337 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 337 L C 0.072 176.960 176.870 0.030 0.000 1.007 337 L CA -0.860 54.005 54.840 0.041 0.000 0.818 337 L CB 2.051 44.233 42.059 0.204 0.000 1.284 337 L HN 0.568 nan 8.230 nan 0.000 0.424 338 S N 1.668 117.357 115.700 -0.018 0.000 2.669 338 S HA 0.266 4.736 4.470 -0.000 0.000 0.315 338 S C -0.361 174.246 174.600 0.011 0.000 1.106 338 S CA -0.685 57.514 58.200 -0.001 0.000 1.107 338 S CB 0.508 63.689 63.200 -0.032 0.000 0.990 338 S HN 0.580 nan 8.310 nan 0.000 0.471 339 N N 4.951 123.692 118.700 0.069 0.000 3.050 339 N HA 0.097 4.837 4.740 -0.000 0.000 0.289 339 N C 0.819 176.359 175.510 0.051 0.000 1.209 339 N CA -0.337 52.771 53.050 0.096 0.000 1.154 339 N CB -0.203 38.387 38.487 0.172 0.000 1.444 339 N HN 0.670 nan 8.380 nan 0.000 0.529 340 I N 1.014 121.588 120.570 0.006 0.000 2.614 340 I HA 0.035 4.205 4.170 -0.000 0.000 0.258 340 I C 1.921 178.039 176.117 0.002 0.000 1.189 340 I CA 0.687 61.986 61.300 -0.003 0.000 1.462 340 I CB -0.678 37.306 38.000 -0.027 0.000 1.092 340 I HN 0.462 nan 8.210 nan 0.000 0.442 341 G N -0.441 108.360 108.800 0.002 0.000 2.535 341 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 341 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 341 G C 1.604 176.525 174.900 0.036 0.000 1.122 341 G CA 0.914 46.017 45.100 0.004 0.000 0.769 341 G HN 0.565 nan 8.290 nan 0.000 0.549 342 S N -0.259 115.476 115.700 0.060 0.000 2.481 342 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 342 S C 1.989 176.615 174.600 0.043 0.000 0.996 342 S CA 0.592 58.833 58.200 0.069 0.000 0.942 342 S CB -0.086 63.163 63.200 0.082 0.000 0.768 342 S HN 0.415 nan 8.310 nan 0.000 0.520 343 I N 0.424 121.010 120.570 0.027 0.000 3.132 343 I HA 0.443 4.613 4.170 -0.000 0.000 0.255 343 I C 1.392 177.511 176.117 0.003 0.000 1.118 343 I CA 0.401 61.711 61.300 0.015 0.000 1.463 343 I CB -0.006 38.002 38.000 0.013 0.000 1.356 343 I HN 0.502 nan 8.210 nan 0.000 0.463 344 G N -0.363 108.433 108.800 -0.007 0.000 2.428 344 G HA2 0.504 4.463 3.960 -0.000 0.000 0.304 344 G HA3 0.504 4.463 3.960 -0.000 0.000 0.304 344 G C -0.903 173.975 174.900 -0.036 0.000 1.303 344 G CA -0.038 45.050 45.100 -0.020 0.000 0.825 344 G HN 0.606 nan 8.290 nan 0.000 0.484 345 G N -2.487 106.283 108.800 -0.050 0.000 2.570 345 G HA2 0.502 4.462 3.960 -0.000 0.000 0.686 345 G HA3 0.502 4.462 3.960 -0.000 0.000 0.686 345 G C 0.350 175.183 174.900 -0.111 0.000 1.257 345 G CA 0.671 45.732 45.100 -0.065 0.000 0.846 345 G HN 2.136 nan 8.290 nan 0.000 0.627 346 T N -2.280 112.191 114.554 -0.139 0.000 3.479 346 T HA 0.527 4.877 4.350 -0.000 0.000 0.197 346 T C 0.864 175.347 174.700 -0.362 0.000 0.912 346 T CA 0.666 62.598 62.100 -0.279 0.000 1.281 346 T CB 0.200 68.909 68.868 -0.265 0.000 1.588 346 T HN 0.785 nan 8.240 nan 0.000 0.389 347 Y N 1.955 122.201 120.300 -0.091 0.000 2.374 347 Y HA 0.763 5.313 4.550 -0.000 0.000 0.322 347 Y C 0.652 176.490 175.900 -0.103 0.000 1.275 347 Y CA -0.444 57.589 58.100 -0.111 0.000 1.307 347 Y CB 1.060 39.457 38.460 -0.105 0.000 1.282 347 Y HN 0.858 nan 8.280 nan 0.000 0.509 348 A N 1.202 124.063 122.820 0.067 0.000 2.588 348 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 348 A C -1.480 176.090 177.584 -0.023 0.000 1.136 348 A CA -0.982 51.052 52.037 -0.005 0.000 0.681 348 A CB 1.910 20.882 19.000 -0.046 0.000 1.282 348 A HN 0.515 nan 8.150 nan 0.000 0.421 349 K N 2.001 122.380 120.400 -0.034 0.000 2.540 349 K HA 0.369 4.689 4.320 -0.000 0.000 0.218 349 K C -2.580 174.002 176.600 -0.030 0.000 1.017 349 K CA -1.491 54.774 56.287 -0.037 0.000 1.029 349 K CB 0.746 33.216 32.500 -0.050 0.000 1.348 349 K HN 0.614 nan 8.250 nan 0.000 0.508 350 P HA 0.116 nan 4.420 nan 0.000 0.274 350 P C -0.376 176.957 177.300 0.055 0.000 1.231 350 P CA -0.505 62.590 63.100 -0.009 0.000 0.790 350 P CB 1.080 32.756 31.700 -0.040 0.000 0.951 351 V N 3.338 123.285 119.914 0.054 0.000 2.439 351 V HA 0.227 4.347 4.120 -0.000 0.000 0.282 351 V C 0.912 177.118 176.094 0.186 0.000 1.039 351 V CA -0.735 61.653 62.300 0.145 0.000 0.913 351 V CB 0.862 32.708 31.823 0.038 0.000 0.983 351 V HN 0.398 nan 8.190 nan 0.000 0.460 352 I N 5.189 125.957 120.570 0.329 0.000 2.692 352 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 352 I C -0.062 176.076 176.117 0.037 0.000 1.159 352 I CA 0.178 61.496 61.300 0.030 0.000 1.423 352 I CB 0.432 38.305 38.000 -0.212 0.000 1.380 352 I HN 0.376 nan 8.210 nan 0.000 0.580 353 L N 8.146 129.361 121.223 -0.013 0.000 2.264 353 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 353 L C -2.265 174.598 176.870 -0.011 0.000 1.039 353 L CA -1.951 52.887 54.840 -0.002 0.000 0.829 353 L CB 0.387 42.443 42.059 -0.005 0.000 1.211 353 L HN 0.273 nan 8.230 nan 0.000 0.427 354 P HA 0.017 nan 4.420 nan 0.000 0.265 354 P C -1.875 175.421 177.300 -0.006 0.000 1.187 354 P CA -0.651 62.444 63.100 -0.008 0.000 0.766 354 P CB 0.049 31.749 31.700 -0.001 0.000 0.820 355 P HA 0.105 nan 4.420 nan 0.000 0.253 355 P C -0.220 177.065 177.300 -0.025 0.000 1.459 355 P CA 0.177 63.267 63.100 -0.017 0.000 0.908 355 P CB 0.366 32.057 31.700 -0.014 0.000 1.470 356 E N 0.044 120.230 120.200 -0.024 0.000 2.391 356 E HA 0.137 4.487 4.350 -0.000 0.000 0.255 356 E C 1.040 177.603 176.600 -0.061 0.000 1.187 356 E CA -0.352 56.030 56.400 -0.030 0.000 0.941 356 E CB 0.958 30.642 29.700 -0.026 0.000 1.010 356 E HN -0.055 nan 8.360 nan 0.000 0.458 357 V N -2.982 116.893 119.914 -0.065 0.000 3.477 357 V HA 0.609 4.729 4.120 -0.000 0.000 0.297 357 V C 0.120 176.148 176.094 -0.110 0.000 1.433 357 V CA 0.234 62.479 62.300 -0.093 0.000 1.052 357 V CB 0.127 31.896 31.823 -0.091 0.000 0.895 357 V HN 0.562 nan 8.190 nan 0.000 0.438 358 A N 0.197 122.945 122.820 -0.120 0.000 2.606 358 A HA 0.895 5.215 4.320 -0.000 0.000 0.293 358 A C -1.501 175.873 177.584 -0.350 0.000 1.082 358 A CA -0.451 51.489 52.037 -0.161 0.000 0.685 358 A CB 2.318 21.273 19.000 -0.075 0.000 1.284 358 A HN 0.675 nan 8.150 nan 0.000 0.408 359 I N 0.370 120.795 120.570 -0.242 0.000 2.752 359 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 359 I C -0.153 175.930 176.117 -0.057 0.000 1.219 359 I CA -0.353 60.778 61.300 -0.282 0.000 1.030 359 I CB 2.197 40.102 38.000 -0.159 0.000 1.259 359 I HN 0.987 nan 8.210 nan 0.000 0.423 360 G N 4.718 113.429 108.800 -0.149 0.000 2.481 360 G HA2 0.818 4.778 3.960 -0.000 0.000 0.315 360 G HA3 0.818 4.778 3.960 -0.000 0.000 0.315 360 G C -1.674 172.971 174.900 -0.424 0.000 1.231 360 G CA -0.608 44.218 45.100 -0.455 0.000 0.968 360 G HN 0.840 nan 8.290 nan 0.000 0.482 361 A N 1.117 123.653 122.820 -0.473 0.000 2.343 361 A HA 0.752 5.072 4.320 -0.000 0.000 0.308 361 A C -0.635 176.739 177.584 -0.350 0.000 1.092 361 A CA -0.532 51.327 52.037 -0.296 0.000 0.751 361 A CB 0.998 19.886 19.000 -0.187 0.000 1.203 361 A HN 0.650 nan 8.150 nan 0.000 0.452 362 L N 2.805 123.880 121.223 -0.246 0.000 2.282 362 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 362 L C 1.095 177.875 176.870 -0.149 0.000 1.033 362 L CA -0.437 54.264 54.840 -0.231 0.000 0.807 362 L CB 1.567 43.523 42.059 -0.172 0.000 1.209 362 L HN 0.818 nan 8.230 nan 0.000 0.423 363 G N 1.361 110.050 108.800 -0.186 0.000 2.535 363 G HA2 0.341 4.301 3.960 -0.000 0.000 0.282 363 G HA3 0.341 4.301 3.960 -0.000 0.000 0.282 363 G C -0.331 174.501 174.900 -0.113 0.000 1.350 363 G CA -0.468 44.535 45.100 -0.162 0.000 1.039 363 G HN 0.475 nan 8.290 nan 0.000 0.509 364 T N 0.779 115.267 114.554 -0.109 0.000 2.834 364 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 364 T C 0.621 175.253 174.700 -0.113 0.000 0.966 364 T CA 0.232 62.282 62.100 -0.083 0.000 1.141 364 T CB 0.411 69.237 68.868 -0.069 0.000 0.905 364 T HN 0.240 nan 8.240 nan 0.000 0.535 365 I N 4.002 124.498 120.570 -0.123 0.000 2.533 365 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 365 I C 0.689 176.737 176.117 -0.116 0.000 1.109 365 I CA 0.323 61.528 61.300 -0.160 0.000 1.412 365 I CB 0.246 38.081 38.000 -0.275 0.000 1.396 365 I HN 0.394 nan 8.210 nan 0.000 0.543 366 K N 4.608 124.944 120.400 -0.107 0.000 2.469 366 K HA 0.685 5.005 4.320 -0.000 0.000 0.254 366 K C -0.962 175.593 176.600 -0.074 0.000 0.939 366 K CA -0.837 55.402 56.287 -0.080 0.000 0.812 366 K CB 2.286 34.738 32.500 -0.080 0.000 1.301 366 K HN 0.630 nan 8.250 nan 0.000 0.433 367 A N 3.850 126.635 122.820 -0.059 0.000 2.347 367 A HA 0.458 4.778 4.320 -0.000 0.000 0.287 367 A C -0.635 176.914 177.584 -0.058 0.000 1.199 367 A CA -0.169 51.836 52.037 -0.054 0.000 0.851 367 A CB -0.293 18.681 19.000 -0.042 0.000 1.118 367 A HN 0.583 nan 8.150 nan 0.000 0.525 368 L N 3.603 124.787 121.223 -0.066 0.000 2.341 368 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 368 L C -2.466 174.351 176.870 -0.088 0.000 1.009 368 L CA -2.422 52.374 54.840 -0.073 0.000 0.819 368 L CB 2.637 44.651 42.059 -0.075 0.000 1.323 368 L HN 0.395 nan 8.230 nan 0.000 0.425 369 P HA 0.308 nan 4.420 nan 0.000 0.276 369 P C -1.163 176.010 177.300 -0.211 0.000 1.243 369 P CA -0.373 62.638 63.100 -0.148 0.000 0.768 369 P CB 0.702 32.310 31.700 -0.153 0.000 0.856 370 R N 2.452 122.821 120.500 -0.220 0.000 2.698 370 R HA 0.450 4.790 4.340 -0.000 0.000 0.275 370 R C -0.554 175.611 176.300 -0.225 0.000 1.001 370 R CA -0.878 55.087 56.100 -0.224 0.000 0.896 370 R CB 1.049 31.294 30.300 -0.092 0.000 1.218 370 R HN 0.305 nan 8.270 nan 0.000 0.462 371 F N 2.235 122.183 119.950 -0.004 0.000 2.484 371 F HA 0.084 4.611 4.527 -0.000 0.000 0.360 371 F C 1.560 177.358 175.800 -0.004 0.000 1.101 371 F CA -0.128 57.871 58.000 -0.003 0.000 1.251 371 F CB 0.335 39.336 39.000 0.000 0.000 1.132 371 F HN 0.485 nan 8.300 nan 0.000 0.570 372 N N 1.207 120.035 118.700 0.214 0.000 2.431 372 N HA 0.099 4.839 4.740 -0.000 0.000 0.289 372 N C 0.497 176.064 175.510 0.096 0.000 1.277 372 N CA -0.406 52.712 53.050 0.114 0.000 0.972 372 N CB 0.126 38.655 38.487 0.069 0.000 1.143 372 N HN 0.602 nan 8.380 nan 0.000 0.578 373 E N -0.769 119.462 120.200 0.053 0.000 2.208 373 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 373 E C 1.080 177.688 176.600 0.013 0.000 0.988 373 E CA 0.812 57.230 56.400 0.029 0.000 0.828 373 E CB 0.031 29.743 29.700 0.021 0.000 0.763 373 E HN 0.470 nan 8.360 nan 0.000 0.478 374 K N -0.546 119.867 120.400 0.021 0.000 2.442 374 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 374 K C 0.975 177.573 176.600 -0.004 0.000 1.042 374 K CA 0.723 57.016 56.287 0.011 0.000 0.958 374 K CB 0.198 32.710 32.500 0.020 0.000 0.766 374 K HN 0.278 nan 8.250 nan 0.000 0.474 375 G N 2.259 111.063 108.800 0.005 0.000 2.160 375 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 375 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 375 G C -0.514 174.449 174.900 0.106 0.000 1.022 375 G CA 0.039 45.094 45.100 -0.075 0.000 0.741 375 G HN 0.388 nan 8.290 nan 0.000 0.508 376 E N -0.529 119.785 120.200 0.189 0.000 2.231 376 E HA 0.482 4.832 4.350 -0.000 0.000 0.277 376 E C 0.433 177.187 176.600 0.257 0.000 0.999 376 E CA -0.912 55.608 56.400 0.200 0.000 0.827 376 E CB 2.049 31.808 29.700 0.099 0.000 1.101 376 E HN 0.096 nan 8.360 nan 0.000 0.393 377 V N 3.377 123.391 119.914 0.167 0.000 2.446 377 V HA 0.038 4.158 4.120 -0.000 0.000 0.276 377 V C 0.396 176.477 176.094 -0.022 0.000 1.030 377 V CA -0.380 61.909 62.300 -0.019 0.000 1.033 377 V CB -0.726 31.049 31.823 -0.079 0.000 0.993 377 V HN 0.810 nan 8.190 nan 0.000 0.477 378 C N 3.747 123.018 119.300 -0.047 0.000 2.848 378 C HA 0.711 5.171 4.460 -0.000 0.000 0.317 378 C C -0.152 174.805 174.990 -0.055 0.000 1.260 378 C CA -1.503 57.496 59.018 -0.031 0.000 1.656 378 C CB 1.572 29.309 27.740 -0.006 0.000 2.174 378 C HN 0.872 nan 8.230 nan 0.000 0.479 379 K N 1.700 122.075 120.400 -0.042 0.000 2.316 379 K HA 0.583 4.903 4.320 -0.000 0.000 0.289 379 K C -0.201 176.373 176.600 -0.043 0.000 1.070 379 K CA 0.119 56.379 56.287 -0.046 0.000 0.928 379 K CB 0.410 32.889 32.500 -0.035 0.000 1.039 379 K HN 1.007 nan 8.250 nan 0.000 0.480 380 A N 4.424 127.213 122.820 -0.052 0.000 2.350 380 A HA 0.321 4.641 4.320 -0.000 0.000 0.324 380 A C -0.977 176.573 177.584 -0.056 0.000 1.118 380 A CA -0.857 51.150 52.037 -0.049 0.000 0.783 380 A CB 1.242 20.213 19.000 -0.048 0.000 1.236 380 A HN 0.699 nan 8.150 nan 0.000 0.457 381 Q N 2.266 122.031 119.800 -0.057 0.000 2.377 381 Q HA 0.326 4.666 4.340 -0.000 0.000 0.249 381 Q C -0.655 175.293 176.000 -0.087 0.000 1.005 381 Q CA -0.025 55.735 55.803 -0.073 0.000 0.912 381 Q CB 0.958 29.653 28.738 -0.072 0.000 1.223 381 Q HN 0.546 nan 8.270 nan 0.000 0.459 382 I N 2.630 123.145 120.570 -0.093 0.000 2.460 382 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 382 I C 0.056 176.098 176.117 -0.124 0.000 0.989 382 I CA -0.665 60.577 61.300 -0.096 0.000 1.173 382 I CB 1.533 39.483 38.000 -0.084 0.000 1.338 382 I HN 0.517 nan 8.210 nan 0.000 0.456 383 M N 5.354 124.877 119.600 -0.129 0.000 2.393 383 M HA 0.421 4.901 4.480 -0.000 0.000 0.299 383 M C -1.323 174.869 176.300 -0.180 0.000 1.103 383 M CA -0.488 54.717 55.300 -0.158 0.000 0.910 383 M CB 2.322 34.833 32.600 -0.147 0.000 1.659 383 M HN 0.530 nan 8.290 nan 0.000 0.445 384 N N 1.505 120.038 118.700 -0.278 0.000 2.508 384 N HA 0.606 5.346 4.740 -0.000 0.000 0.285 384 N C -1.456 173.887 175.510 -0.278 0.000 1.144 384 N CA -0.579 52.249 53.050 -0.370 0.000 0.978 384 N CB 2.415 40.378 38.487 -0.874 0.000 1.180 384 N HN 0.357 nan 8.380 nan 0.000 0.484 385 V N 0.579 120.373 119.914 -0.200 0.000 2.735 385 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 385 V C -1.180 174.713 176.094 -0.335 0.000 1.061 385 V CA -0.297 61.790 62.300 -0.354 0.000 0.913 385 V CB 1.872 33.473 31.823 -0.369 0.000 1.005 385 V HN 0.697 nan 8.190 nan 0.000 0.428 386 S N 5.725 121.131 115.700 -0.489 0.000 2.647 386 S HA 0.599 5.069 4.470 -0.000 0.000 0.300 386 S C -1.465 172.875 174.600 -0.434 0.000 1.129 386 S CA -0.400 57.622 58.200 -0.297 0.000 1.029 386 S CB 1.094 64.223 63.200 -0.118 0.000 1.007 386 S HN 0.729 nan 8.310 nan 0.000 0.484 387 W N 1.582 122.876 121.300 -0.010 0.000 2.520 387 W HA 0.624 5.284 4.660 -0.000 0.000 0.323 387 W C 0.233 176.737 176.519 -0.026 0.000 1.062 387 W CA -0.509 56.833 57.345 -0.006 0.000 1.215 387 W CB 1.484 31.006 29.460 0.104 0.000 1.340 387 W HN 0.407 nan 8.180 nan 0.000 0.516 388 S N 1.655 117.478 115.700 0.204 0.000 2.503 388 S HA 0.888 5.358 4.470 -0.000 0.000 0.301 388 S C -0.698 173.946 174.600 0.073 0.000 1.087 388 S CA -0.700 57.577 58.200 0.129 0.000 1.042 388 S CB 1.551 64.850 63.200 0.165 0.000 1.043 388 S HN 0.527 nan 8.310 nan 0.000 0.489 389 A N 1.640 124.498 122.820 0.062 0.000 2.515 389 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 389 A C -1.436 176.136 177.584 -0.019 0.000 1.059 389 A CA -0.733 51.308 52.037 0.006 0.000 0.698 389 A CB 1.184 20.212 19.000 0.046 0.000 1.289 389 A HN 0.643 nan 8.150 nan 0.000 0.404 390 D N 0.675 121.022 120.400 -0.088 0.000 2.352 390 D HA 0.078 4.718 4.640 -0.000 0.000 0.245 390 D C 0.531 176.833 176.300 0.002 0.000 1.224 390 D CA 0.244 54.202 54.000 -0.070 0.000 0.879 390 D CB 0.255 40.995 40.800 -0.100 0.000 1.057 390 D HN 0.549 nan 8.370 nan 0.000 0.491 391 H N 4.244 123.317 119.070 0.003 0.000 2.556 391 H HA 0.109 4.665 4.556 -0.000 0.000 0.268 391 H C 1.338 176.639 175.328 -0.046 0.000 0.996 391 H CA 0.510 56.542 56.048 -0.027 0.000 1.157 391 H CB 0.424 30.180 29.762 -0.010 0.000 1.355 391 H HN 0.472 nan 8.280 nan 0.000 0.597 392 R N -0.130 120.434 120.500 0.107 0.000 2.120 392 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 392 R C 1.732 178.053 176.300 0.035 0.000 1.123 392 R CA 1.866 58.000 56.100 0.056 0.000 0.975 392 R CB 0.188 30.500 30.300 0.021 0.000 0.866 392 R HN 0.415 nan 8.270 nan 0.000 0.446 393 I N -3.858 116.712 120.570 0.001 0.000 4.730 393 I HA 0.255 4.425 4.170 -0.000 0.000 0.332 393 I C -0.202 175.873 176.117 -0.070 0.000 1.299 393 I CA -0.281 61.001 61.300 -0.030 0.000 1.294 393 I CB 0.762 38.729 38.000 -0.054 0.000 1.317 393 I HN -0.231 nan 8.210 nan 0.000 0.457 394 I N 4.038 124.531 120.570 -0.129 0.000 2.339 394 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 394 I C -0.716 175.113 176.117 -0.481 0.000 0.994 394 I CA -0.467 60.699 61.300 -0.223 0.000 1.191 394 I CB 0.730 38.607 38.000 -0.205 0.000 1.343 394 I HN 0.236 nan 8.210 nan 0.000 0.458 395 D N 3.777 123.934 120.400 -0.405 0.000 2.332 395 D HA 0.334 4.974 4.640 -0.000 0.000 0.252 395 D C 1.292 177.243 176.300 -0.582 0.000 1.050 395 D CA -0.615 53.063 54.000 -0.537 0.000 0.970 395 D CB 0.968 41.663 40.800 -0.176 0.000 1.141 395 D HN 0.545 nan 8.370 nan 0.000 0.485 396 G N -0.166 108.263 108.800 -0.618 0.000 2.440 396 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 396 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 396 G C 1.424 176.174 174.900 -0.250 0.000 1.154 396 G CA 1.276 46.094 45.100 -0.470 0.000 0.767 396 G HN 0.666 nan 8.290 nan 0.000 0.552 397 A N 0.311 123.011 122.820 -0.200 0.000 1.877 397 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 397 A C 2.549 179.990 177.584 -0.238 0.000 1.186 397 A CA 2.487 54.426 52.037 -0.163 0.000 0.620 397 A CB -1.027 17.923 19.000 -0.083 0.000 0.822 397 A HN 0.304 nan 8.150 nan 0.000 0.443 398 T N -0.219 114.192 114.554 -0.239 0.000 2.684 398 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 398 T C 1.861 176.269 174.700 -0.486 0.000 1.036 398 T CA 1.707 63.615 62.100 -0.319 0.000 1.148 398 T CB -0.497 68.266 68.868 -0.175 0.000 0.863 398 T HN 0.160 nan 8.240 nan 0.000 0.436 399 V N 0.945 120.623 119.914 -0.394 0.000 2.358 399 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 399 V C 2.713 178.454 176.094 -0.588 0.000 1.047 399 V CA 1.816 63.871 62.300 -0.409 0.000 1.035 399 V CB -0.736 30.968 31.823 -0.199 0.000 0.658 399 V HN 0.457 nan 8.190 nan 0.000 0.452 400 S N -0.488 114.771 115.700 -0.736 0.000 2.348 400 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 400 S C 2.196 176.564 174.600 -0.386 0.000 1.033 400 S CA 1.529 59.241 58.200 -0.813 0.000 1.010 400 S CB -0.192 62.686 63.200 -0.536 0.000 0.891 400 S HN 0.535 nan 8.310 nan 0.000 0.442 401 R N -0.515 119.746 120.500 -0.399 0.000 2.096 401 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 401 R C 2.150 178.112 176.300 -0.564 0.000 1.127 401 R CA 1.700 57.571 56.100 -0.381 0.000 0.968 401 R CB -0.592 29.499 30.300 -0.348 0.000 0.861 401 R HN 0.557 nan 8.270 nan 0.000 0.440 402 F N 1.227 120.529 119.950 -1.080 0.000 2.134 402 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 402 F C 2.554 178.186 175.800 -0.279 0.000 1.097 402 F CA 1.769 59.309 58.000 -0.765 0.000 1.264 402 F CB -0.524 38.022 39.000 -0.757 0.000 1.001 402 F HN -0.103 nan 8.300 nan 0.000 0.479 403 S N 0.437 115.894 115.700 -0.406 0.000 2.368 403 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 403 S C 1.933 176.609 174.600 0.126 0.000 1.030 403 S CA 1.711 59.827 58.200 -0.140 0.000 0.999 403 S CB -0.607 62.717 63.200 0.206 0.000 0.844 403 S HN 0.530 nan 8.310 nan 0.000 0.459 404 N N 1.271 120.006 118.700 0.059 0.000 2.166 404 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 404 N C 1.571 177.111 175.510 0.051 0.000 1.019 404 N CA 1.100 54.206 53.050 0.094 0.000 0.856 404 N CB -0.664 37.861 38.487 0.063 0.000 0.993 404 N HN 0.398 nan 8.380 nan 0.000 0.426 405 L N -0.618 120.603 121.223 -0.003 0.000 2.072 405 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 405 L C 2.089 178.952 176.870 -0.012 0.000 1.079 405 L CA 1.262 56.073 54.840 -0.048 0.000 0.752 405 L CB -0.834 41.268 42.059 0.072 0.000 0.906 405 L HN 0.226 nan 8.230 nan 0.000 0.436 406 W N 1.295 122.483 121.300 -0.186 0.000 2.315 406 W HA -0.323 4.337 4.660 -0.000 0.000 0.323 406 W C 2.745 179.332 176.519 0.114 0.000 1.233 406 W CA 2.992 60.315 57.345 -0.036 0.000 1.267 406 W CB -0.370 28.930 29.460 -0.267 0.000 1.160 406 W HN 0.226 nan 8.180 nan 0.000 0.474 407 K N 0.248 120.752 120.400 0.173 0.000 2.103 407 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 407 K C 2.266 178.839 176.600 -0.045 0.000 1.048 407 K CA 2.254 58.543 56.287 0.004 0.000 0.930 407 K CB -0.659 31.967 32.500 0.210 0.000 0.716 407 K HN 0.266 nan 8.250 nan 0.000 0.444 408 S N -0.554 115.140 115.700 -0.010 0.000 2.402 408 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 408 S C 1.859 176.466 174.600 0.012 0.000 1.021 408 S CA 0.561 58.764 58.200 0.003 0.000 0.974 408 S CB -0.519 62.731 63.200 0.083 0.000 0.800 408 S HN 0.390 nan 8.310 nan 0.000 0.484 409 Y N 1.730 122.067 120.300 0.061 0.000 2.293 409 Y HA 0.208 4.758 4.550 -0.000 0.000 0.291 409 Y C 2.171 178.032 175.900 -0.064 0.000 1.137 409 Y CA 0.538 58.669 58.100 0.053 0.000 1.202 409 Y CB -0.412 38.084 38.460 0.060 0.000 0.990 409 Y HN 0.266 nan 8.280 nan 0.000 0.537 410 L N -0.998 120.215 121.223 -0.018 0.000 2.249 410 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 410 L C 2.022 178.824 176.870 -0.113 0.000 1.090 410 L CA 0.801 55.579 54.840 -0.103 0.000 0.802 410 L CB -0.312 41.579 42.059 -0.280 0.000 0.947 410 L HN 0.133 nan 8.230 nan 0.000 0.453 411 E N 0.503 120.627 120.200 -0.127 0.000 2.152 411 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 411 E C 0.093 176.568 176.600 -0.208 0.000 0.983 411 E CA 0.614 56.931 56.400 -0.137 0.000 0.818 411 E CB 0.121 29.758 29.700 -0.106 0.000 0.758 411 E HN 0.498 nan 8.360 nan 0.000 0.467 412 N N 1.061 119.574 118.700 -0.312 0.000 2.804 412 N HA 0.137 4.877 4.740 -0.000 0.000 0.251 412 N C -2.441 172.874 175.510 -0.324 0.000 1.250 412 N CA -1.063 51.664 53.050 -0.539 0.000 0.820 412 N CB 1.541 39.174 38.487 -1.422 0.000 1.156 412 N HN -0.058 nan 8.380 nan 0.000 0.512 413 P HA -0.072 nan 4.420 nan 0.000 0.225 413 P C 1.319 178.668 177.300 0.082 0.000 1.148 413 P CA 0.702 63.814 63.100 0.019 0.000 0.779 413 P CB 0.393 32.088 31.700 -0.007 0.000 0.780 414 A N -1.193 121.646 122.820 0.032 0.000 2.015 414 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 414 A C 1.731 179.507 177.584 0.320 0.000 1.163 414 A CA 1.102 53.216 52.037 0.129 0.000 0.646 414 A CB -1.555 17.499 19.000 0.090 0.000 0.806 414 A HN 0.048 nan 8.150 nan 0.000 0.448 415 F N -0.304 119.729 119.950 0.138 0.000 2.161 415 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 415 F C 2.382 178.355 175.800 0.289 0.000 1.089 415 F CA 0.769 58.893 58.000 0.207 0.000 1.282 415 F CB -0.992 38.125 39.000 0.195 0.000 1.010 415 F HN 0.194 nan 8.300 nan 0.000 0.485 416 M N -0.974 118.875 119.600 0.415 0.000 2.175 416 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 416 M C 2.395 178.767 176.300 0.120 0.000 1.063 416 M CA 1.173 56.569 55.300 0.161 0.000 1.119 416 M CB -0.499 32.149 32.600 0.081 0.000 1.377 416 M HN 0.131 nan 8.290 nan 0.000 0.415 417 L N 0.347 121.656 121.223 0.143 0.000 2.083 417 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 417 L C 2.351 179.279 176.870 0.095 0.000 1.083 417 L CA 1.116 56.019 54.840 0.105 0.000 0.752 417 L CB -0.337 41.785 42.059 0.105 0.000 0.899 417 L HN 0.384 nan 8.230 nan 0.000 0.433 418 L N -0.387 120.912 121.223 0.126 0.000 2.013 418 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 418 L C 1.488 178.401 176.870 0.071 0.000 1.073 418 L CA 1.922 56.821 54.840 0.098 0.000 0.753 418 L CB -0.307 41.818 42.059 0.109 0.000 0.890 418 L HN 0.397 nan 8.230 nan 0.000 0.432 419 D N -0.701 119.744 120.400 0.075 0.000 2.398 419 D HA 0.199 4.839 4.640 -0.000 0.000 0.210 419 D C 0.586 176.903 176.300 0.029 0.000 1.094 419 D CA 0.008 54.037 54.000 0.050 0.000 0.839 419 D CB 0.527 41.364 40.800 0.062 0.000 0.963 419 D HN 0.254 nan 8.370 nan 0.000 0.506 420 L N 1.188 122.427 121.223 0.028 0.000 2.395 420 L HA 0.278 4.618 4.340 -0.000 0.000 0.269 420 L C 0.745 177.627 176.870 0.019 0.000 1.133 420 L CA -0.071 54.780 54.840 0.017 0.000 0.812 420 L CB 0.864 42.933 42.059 0.017 0.000 1.125 420 L HN -0.338 nan 8.230 nan 0.000 0.452 421 K N 0.000 120.408 120.400 0.013 0.000 2.780 421 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 421 K CA 0.000 56.294 56.287 0.011 0.000 0.838 421 K CB 0.000 32.504 32.500 0.007 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543