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 2ii4_1_A 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 3.961 3.960 0.001 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 0.309 120.707 120.400 -0.004 0.000 2.350 189 K HA 0.568 4.889 4.320 0.001 0.000 0.241 189 K C -1.621 174.976 176.600 -0.005 0.000 0.994 189 K CA -0.953 55.331 56.287 -0.004 0.000 0.839 189 K CB 1.778 34.276 32.500 -0.004 0.000 1.244 189 K HN 0.288 nan 8.250 nan 0.000 0.443 190 D N 1.551 121.947 120.400 -0.006 0.000 2.414 190 D HA 0.082 4.723 4.640 0.001 0.000 0.242 190 D C -0.383 175.913 176.300 -0.007 0.000 1.129 190 D CA 0.254 54.250 54.000 -0.007 0.000 0.885 190 D CB 0.660 41.456 40.800 -0.007 0.000 1.198 190 D HN 0.257 nan 8.370 nan 0.000 0.437 191 R N 1.023 121.518 120.500 -0.008 0.000 2.502 191 R HA 0.379 4.719 4.340 0.001 0.000 0.300 191 R C -1.056 175.238 176.300 -0.010 0.000 0.984 191 R CA -0.484 55.611 56.100 -0.008 0.000 0.882 191 R CB 1.034 31.330 30.300 -0.008 0.000 1.180 191 R HN 0.332 nan 8.270 nan 0.000 0.444 192 T N 2.682 117.231 114.554 -0.009 0.000 2.934 192 T HA 0.374 4.725 4.350 0.001 0.000 0.283 192 T C -0.844 173.851 174.700 -0.009 0.000 1.005 192 T CA -0.514 61.580 62.100 -0.010 0.000 1.041 192 T CB 1.437 70.301 68.868 -0.008 0.000 1.042 192 T HN 0.616 nan 8.240 nan 0.000 0.505 193 E N 1.398 121.591 120.200 -0.011 0.000 2.381 193 E HA 0.372 4.723 4.350 0.001 0.000 0.286 193 E C -2.657 173.937 176.600 -0.010 0.000 0.960 193 E CA -1.457 54.937 56.400 -0.010 0.000 0.793 193 E CB 1.321 31.012 29.700 -0.015 0.000 1.225 193 E HN 0.397 nan 8.360 nan 0.000 0.420 194 P HA 0.174 nan 4.420 nan 0.000 0.278 194 P C -0.631 176.671 177.300 0.004 0.000 1.238 194 P CA -0.483 62.618 63.100 0.003 0.000 0.794 194 P CB 0.798 32.504 31.700 0.011 0.000 0.955 195 V N 3.482 123.398 119.914 0.004 0.000 2.470 195 V HA 0.140 4.261 4.120 0.001 0.000 0.276 195 V C 0.751 176.879 176.094 0.056 0.000 1.040 195 V CA 0.339 62.650 62.300 0.019 0.000 1.008 195 V CB -0.467 31.363 31.823 0.011 0.000 0.990 195 V HN 0.557 nan 8.190 nan 0.000 0.477 196 K N 2.909 123.375 120.400 0.110 0.000 2.444 196 K HA 0.775 5.095 4.320 0.001 0.000 0.252 196 K C 0.685 177.374 176.600 0.148 0.000 0.993 196 K CA -0.126 56.227 56.287 0.110 0.000 0.847 196 K CB 2.149 34.706 32.500 0.094 0.000 1.340 196 K HN 0.806 nan 8.250 nan 0.000 0.446 197 G N 1.167 110.024 108.800 0.096 0.000 2.561 197 G HA2 -0.360 3.600 3.960 0.001 0.000 0.289 197 G HA3 -0.360 3.600 3.960 0.001 0.000 0.289 197 G C 0.299 175.261 174.900 0.104 0.000 1.169 197 G CA 0.467 45.627 45.100 0.101 0.000 0.980 197 G HN 0.525 nan 8.290 nan 0.000 0.550 198 F N 1.923 121.791 119.950 -0.136 0.000 2.802 198 F HA 0.258 4.785 4.527 0.001 0.000 0.300 198 F C 2.414 178.096 175.800 -0.196 0.000 1.168 198 F CA 1.411 59.312 58.000 -0.165 0.000 1.433 198 F CB -0.196 38.701 39.000 -0.171 0.000 1.115 198 F HN 0.500 nan 8.300 nan 0.000 0.582 199 H N -1.333 117.767 119.070 0.049 0.000 2.524 199 H HA -0.052 4.504 4.556 0.001 0.000 0.282 199 H C 2.170 177.451 175.328 -0.079 0.000 1.016 199 H CA 0.976 57.018 56.048 -0.010 0.000 1.270 199 H CB 0.102 29.873 29.762 0.015 0.000 1.394 199 H HN 0.121 nan 8.280 nan 0.000 0.568 200 K N 0.351 120.735 120.400 -0.026 0.000 2.217 200 K HA -0.009 4.312 4.320 0.001 0.000 0.202 200 K C 2.242 178.756 176.600 -0.143 0.000 1.051 200 K CA 0.606 56.858 56.287 -0.059 0.000 0.952 200 K CB 0.095 32.567 32.500 -0.047 0.000 0.736 200 K HN 0.264 nan 8.250 nan 0.000 0.453 201 A N 1.207 123.845 122.820 -0.302 0.000 1.877 201 A HA -0.190 4.131 4.320 0.001 0.000 0.216 201 A C 2.053 179.520 177.584 -0.195 0.000 1.186 201 A CA 1.365 53.183 52.037 -0.364 0.000 0.620 201 A CB -0.406 18.122 19.000 -0.787 0.000 0.822 201 A HN 0.293 nan 8.150 nan 0.000 0.443 202 M N -0.241 119.281 119.600 -0.131 0.000 2.213 202 M HA -0.119 4.362 4.480 0.001 0.000 0.263 202 M C 1.863 178.144 176.300 -0.032 0.000 1.062 202 M CA 1.358 56.630 55.300 -0.048 0.000 1.105 202 M CB -0.188 32.419 32.600 0.012 0.000 1.385 202 M HN 0.261 nan 8.290 nan 0.000 0.417 203 V N 0.368 120.262 119.914 -0.032 0.000 2.343 203 V HA -0.294 3.827 4.120 0.001 0.000 0.247 203 V C 2.184 178.259 176.094 -0.031 0.000 1.051 203 V CA 1.802 64.088 62.300 -0.025 0.000 1.036 203 V CB -0.694 31.118 31.823 -0.019 0.000 0.654 203 V HN 0.465 nan 8.190 nan 0.000 0.451 204 K N -0.359 120.013 120.400 -0.047 0.000 2.007 204 K HA -0.112 4.208 4.320 0.001 0.000 0.206 204 K C 2.345 178.925 176.600 -0.033 0.000 1.047 204 K CA 1.755 58.017 56.287 -0.042 0.000 0.937 204 K CB -0.443 32.022 32.500 -0.059 0.000 0.718 204 K HN 0.413 nan 8.250 nan 0.000 0.438 205 T N 1.389 115.918 114.554 -0.041 0.000 2.699 205 T HA -0.149 4.201 4.350 0.001 0.000 0.268 205 T C 1.736 176.431 174.700 -0.008 0.000 1.036 205 T CA 1.315 63.400 62.100 -0.025 0.000 1.147 205 T CB -0.022 68.826 68.868 -0.033 0.000 0.862 205 T HN 0.108 nan 8.240 nan 0.000 0.446 206 M N 0.961 120.554 119.600 -0.011 0.000 2.388 206 M HA 0.135 4.615 4.480 0.001 0.000 0.265 206 M C 2.542 178.840 176.300 -0.004 0.000 1.088 206 M CA 0.804 56.102 55.300 -0.004 0.000 1.134 206 M CB -1.184 31.409 32.600 -0.011 0.000 1.384 206 M HN 0.125 nan 8.290 nan 0.000 0.447 207 S N 1.370 117.065 115.700 -0.009 0.000 2.382 207 S HA -0.054 4.417 4.470 0.001 0.000 0.228 207 S C 2.117 176.720 174.600 0.004 0.000 1.027 207 S CA 1.305 59.502 58.200 -0.006 0.000 0.991 207 S CB -0.333 62.861 63.200 -0.010 0.000 0.823 207 S HN 0.562 nan 8.310 nan 0.000 0.469 208 A N 1.524 124.346 122.820 0.005 0.000 1.969 208 A HA 0.174 4.494 4.320 0.001 0.000 0.218 208 A C 2.299 179.902 177.584 0.030 0.000 1.169 208 A CA 1.488 53.532 52.037 0.011 0.000 0.635 208 A CB -0.931 18.072 19.000 0.004 0.000 0.810 208 A HN 0.512 nan 8.150 nan 0.000 0.445 209 A N -0.242 122.605 122.820 0.045 0.000 2.125 209 A HA 0.023 4.344 4.320 0.001 0.000 0.219 209 A C 1.963 179.622 177.584 0.125 0.000 1.156 209 A CA 1.204 53.303 52.037 0.104 0.000 0.671 209 A CB -0.617 18.459 19.000 0.127 0.000 0.794 209 A HN 0.499 nan 8.150 nan 0.000 0.459 210 L N -0.984 120.272 121.223 0.056 0.000 2.265 210 L HA -0.174 4.166 4.340 0.001 0.000 0.215 210 L C 2.213 179.119 176.870 0.060 0.000 1.117 210 L CA 1.356 56.221 54.840 0.043 0.000 0.782 210 L CB -0.342 41.725 42.059 0.013 0.000 0.914 210 L HN 0.312 nan 8.230 nan 0.000 0.441 211 K N 0.114 120.546 120.400 0.055 0.000 2.439 211 K HA 0.079 4.399 4.320 0.001 0.000 0.197 211 K C 0.364 176.998 176.600 0.056 0.000 1.041 211 K CA 0.457 56.769 56.287 0.043 0.000 0.970 211 K CB 0.090 32.605 32.500 0.024 0.000 0.773 211 K HN 0.274 nan 8.250 nan 0.000 0.479 212 I N 2.448 123.077 120.570 0.098 0.000 2.321 212 I HA 0.170 4.340 4.170 0.001 0.000 0.291 212 I C -2.440 173.794 176.117 0.195 0.000 0.998 212 I CA -2.761 58.591 61.300 0.087 0.000 1.227 212 I CB 1.300 39.295 38.000 -0.008 0.000 1.368 212 I HN -0.282 nan 8.210 nan 0.000 0.466 213 P HA 0.150 nan 4.420 nan 0.000 0.275 213 P C -1.006 176.441 177.300 0.244 0.000 1.276 213 P CA -0.144 63.074 63.100 0.196 0.000 0.782 213 P CB 0.056 31.839 31.700 0.138 0.000 0.851 214 H N 2.640 121.769 119.070 0.098 0.000 2.690 214 H HA 0.295 4.851 4.556 0.001 0.000 0.314 214 H C -0.342 175.069 175.328 0.138 0.000 1.069 214 H CA -0.083 56.022 56.048 0.094 0.000 1.436 214 H CB -0.110 29.671 29.762 0.033 0.000 1.462 214 H HN 0.313 nan 8.280 nan 0.000 0.511 215 F N 2.552 122.537 119.950 0.058 0.000 2.385 215 F HA 0.574 5.102 4.527 0.001 0.000 0.336 215 F C 0.451 176.259 175.800 0.014 0.000 1.100 215 F CA -0.621 57.347 58.000 -0.054 0.000 1.116 215 F CB 1.064 39.831 39.000 -0.389 0.000 1.166 215 F HN 0.528 nan 8.300 nan 0.000 0.511 216 G N 4.478 112.747 108.800 -0.885 0.000 2.495 216 G HA2 0.506 4.466 3.960 0.001 0.000 0.318 216 G HA3 0.506 4.466 3.960 0.001 0.000 0.318 216 G C -2.577 171.869 174.900 -0.756 0.000 1.257 216 G CA -0.609 44.141 45.100 -0.584 0.000 0.962 216 G HN 0.783 nan 8.290 nan 0.000 0.483 217 Y N 0.693 120.754 120.300 -0.398 0.000 2.442 217 Y HA 0.566 5.116 4.550 0.001 0.000 0.330 217 Y C -0.774 175.142 175.900 0.026 0.000 1.100 217 Y CA -1.183 56.812 58.100 -0.175 0.000 1.034 217 Y CB 1.321 39.805 38.460 0.040 0.000 1.285 217 Y HN 0.719 nan 8.280 nan 0.000 0.440 218 C N 4.250 123.229 119.300 -0.535 0.000 2.889 218 C HA 0.800 5.261 4.460 0.001 0.000 0.307 218 C C -1.041 173.724 174.990 -0.374 0.000 1.251 218 C CA -0.515 58.314 59.018 -0.316 0.000 1.593 218 C CB 1.958 29.465 27.740 -0.388 0.000 2.104 218 C HN 0.902 nan 8.230 nan 0.000 0.476 219 D N -0.387 120.010 120.400 -0.005 0.000 2.615 219 D HA 0.410 5.051 4.640 0.001 0.000 0.267 219 D C -1.480 174.912 176.300 0.153 0.000 1.236 219 D CA -0.281 53.752 54.000 0.054 0.000 0.839 219 D CB 1.800 42.678 40.800 0.129 0.000 1.380 219 D HN 0.805 nan 8.370 nan 0.000 0.433 220 E N -0.544 119.718 120.200 0.104 0.000 2.207 220 E HA 0.609 4.960 4.350 0.001 0.000 0.270 220 E C -0.978 175.645 176.600 0.038 0.000 0.927 220 E CA -1.012 55.412 56.400 0.041 0.000 0.799 220 E CB 2.502 32.206 29.700 0.006 0.000 1.172 220 E HN 0.101 nan 8.360 nan 0.000 0.404 221 V N 1.078 120.992 119.914 -0.000 0.000 2.709 221 V HA 0.355 4.476 4.120 0.001 0.000 0.308 221 V C -1.480 174.576 176.094 -0.063 0.000 1.062 221 V CA -0.824 61.464 62.300 -0.020 0.000 0.901 221 V CB 1.878 33.690 31.823 -0.019 0.000 1.003 221 V HN 0.863 nan 8.190 nan 0.000 0.425 222 D N 5.061 125.422 120.400 -0.065 0.000 2.380 222 D HA 0.311 4.952 4.640 0.001 0.000 0.230 222 D C 0.545 176.796 176.300 -0.083 0.000 1.154 222 D CA -0.075 53.884 54.000 -0.069 0.000 0.859 222 D CB 1.290 42.059 40.800 -0.053 0.000 1.045 222 D HN 0.665 nan 8.370 nan 0.000 0.495 223 L N 3.237 124.407 121.223 -0.089 0.000 2.653 223 L HA 0.038 4.378 4.340 0.001 0.000 0.231 223 L C 1.868 178.698 176.870 -0.066 0.000 1.153 223 L CA -0.028 54.760 54.840 -0.087 0.000 0.933 223 L CB -0.000 41.987 42.059 -0.120 0.000 1.175 223 L HN 0.355 nan 8.230 nan 0.000 0.473 224 T N -0.576 113.942 114.554 -0.059 0.000 2.665 224 T HA -0.209 4.142 4.350 0.001 0.000 0.268 224 T C 1.769 176.448 174.700 -0.034 0.000 1.035 224 T CA 1.358 63.433 62.100 -0.041 0.000 1.151 224 T CB -0.003 68.843 68.868 -0.037 0.000 0.862 224 T HN 0.283 nan 8.240 nan 0.000 0.438 225 E N 0.639 120.811 120.200 -0.047 0.000 2.106 225 E HA 0.016 4.366 4.350 0.001 0.000 0.192 225 E C 2.257 178.819 176.600 -0.063 0.000 0.984 225 E CA 0.536 56.906 56.400 -0.049 0.000 0.806 225 E CB -0.363 29.305 29.700 -0.054 0.000 0.750 225 E HN 0.410 nan 8.360 nan 0.000 0.458 226 L N 0.573 121.751 121.223 -0.075 0.000 2.093 226 L HA -0.154 4.186 4.340 0.001 0.000 0.208 226 L C 2.397 179.245 176.870 -0.037 0.000 1.085 226 L CA 0.763 55.529 54.840 -0.123 0.000 0.755 226 L CB -0.169 41.834 42.059 -0.095 0.000 0.904 226 L HN 0.004 nan 8.230 nan 0.000 0.435 227 V N 0.104 120.073 119.914 0.091 0.000 2.287 227 V HA -0.364 3.756 4.120 0.001 0.000 0.248 227 V C 2.541 178.658 176.094 0.038 0.000 1.053 227 V CA 2.049 64.454 62.300 0.175 0.000 1.027 227 V CB -0.587 31.305 31.823 0.116 0.000 0.646 227 V HN 0.453 nan 8.190 nan 0.000 0.447 228 K N -0.449 119.948 120.400 -0.004 0.000 2.001 228 K HA -0.194 4.127 4.320 0.001 0.000 0.208 228 K C 2.216 178.789 176.600 -0.045 0.000 1.048 228 K CA 1.741 58.016 56.287 -0.020 0.000 0.932 228 K CB -0.341 32.148 32.500 -0.020 0.000 0.715 228 K HN 0.318 nan 8.250 nan 0.000 0.437 229 L N 1.951 123.128 121.223 -0.076 0.000 1.997 229 L HA -0.247 4.093 4.340 0.001 0.000 0.216 229 L C 2.423 179.223 176.870 -0.116 0.000 1.074 229 L CA 1.949 56.730 54.840 -0.098 0.000 0.763 229 L CB -0.698 41.267 42.059 -0.156 0.000 0.890 229 L HN 0.170 nan 8.230 nan 0.000 0.434 230 R N -0.880 119.492 120.500 -0.214 0.000 2.081 230 R HA -0.171 4.169 4.340 0.001 0.000 0.235 230 R C 2.124 178.357 176.300 -0.112 0.000 1.131 230 R CA 1.507 57.476 56.100 -0.219 0.000 0.960 230 R CB -0.260 29.762 30.300 -0.463 0.000 0.856 230 R HN 0.450 nan 8.270 nan 0.000 0.436 231 E N 1.048 121.197 120.200 -0.085 0.000 2.085 231 E HA -0.229 4.122 4.350 0.001 0.000 0.194 231 E C 1.731 178.312 176.600 -0.031 0.000 0.994 231 E CA 1.938 58.307 56.400 -0.050 0.000 0.801 231 E CB -0.173 29.509 29.700 -0.029 0.000 0.743 231 E HN 0.717 nan 8.360 nan 0.000 0.453 232 E N 0.197 120.384 120.200 -0.022 0.000 2.427 232 E HA -0.048 4.303 4.350 0.001 0.000 0.196 232 E C 1.962 178.571 176.600 0.014 0.000 1.028 232 E CA 0.327 56.723 56.400 -0.005 0.000 0.864 232 E CB -0.130 29.568 29.700 -0.003 0.000 0.813 232 E HN 0.225 nan 8.360 nan 0.000 0.514 233 L N 0.408 121.647 121.223 0.026 0.000 2.463 233 L HA 0.106 4.446 4.340 0.001 0.000 0.219 233 L C 2.356 179.265 176.870 0.065 0.000 1.088 233 L CA 0.051 54.928 54.840 0.062 0.000 0.849 233 L CB -0.085 42.048 42.059 0.123 0.000 1.012 233 L HN 0.004 nan 8.230 nan 0.000 0.468 234 K N 0.874 121.294 120.400 0.034 0.000 2.034 234 K HA -0.191 4.130 4.320 0.001 0.000 0.214 234 K C -0.493 176.157 176.600 0.083 0.000 1.051 234 K CA 1.850 58.160 56.287 0.038 0.000 0.931 234 K CB -1.080 31.410 32.500 -0.016 0.000 0.715 234 K HN 0.273 nan 8.250 nan 0.000 0.446 235 P HA -0.117 nan 4.420 nan 0.000 0.222 235 P C 1.181 178.578 177.300 0.161 0.000 1.147 235 P CA 1.059 64.210 63.100 0.087 0.000 0.790 235 P CB -0.049 31.664 31.700 0.022 0.000 0.780 236 I N -0.198 120.436 120.570 0.107 0.000 2.584 236 I HA -0.023 4.148 4.170 0.001 0.000 0.255 236 I C 2.387 178.563 176.117 0.098 0.000 1.145 236 I CA 0.543 61.891 61.300 0.079 0.000 1.462 236 I CB -1.970 36.052 38.000 0.036 0.000 1.102 236 I HN -0.091 nan 8.210 nan 0.000 0.433 237 A N 0.619 123.527 122.820 0.148 0.000 1.874 237 A HA -0.184 4.137 4.320 0.001 0.000 0.214 237 A C 2.295 179.995 177.584 0.194 0.000 1.189 237 A CA 0.828 52.984 52.037 0.199 0.000 0.615 237 A CB -1.064 18.049 19.000 0.188 0.000 0.830 237 A HN 0.342 nan 8.150 nan 0.000 0.443 238 F N 1.477 121.456 119.950 0.048 0.000 2.091 238 F HA -0.199 4.328 4.527 0.001 0.000 0.299 238 F C 2.367 178.188 175.800 0.035 0.000 1.103 238 F CA 1.756 59.776 58.000 0.033 0.000 1.228 238 F CB -0.375 38.634 39.000 0.016 0.000 0.984 238 F HN 0.228 nan 8.300 nan 0.000 0.477 239 A N 0.492 123.372 122.820 0.101 0.000 2.070 239 A HA -0.145 4.175 4.320 0.001 0.000 0.220 239 A C 2.120 179.653 177.584 -0.086 0.000 1.159 239 A CA 1.468 53.483 52.037 -0.038 0.000 0.656 239 A CB -0.668 18.383 19.000 0.085 0.000 0.800 239 A HN 0.557 nan 8.150 nan 0.000 0.453 240 R N -1.542 118.946 120.500 -0.020 0.000 2.334 240 R HA 0.250 4.590 4.340 0.001 0.000 0.220 240 R C 1.094 177.416 176.300 0.037 0.000 0.917 240 R CA 0.502 56.611 56.100 0.016 0.000 1.073 240 R CB 0.074 30.410 30.300 0.061 0.000 1.056 240 R HN 0.641 nan 8.270 nan 0.000 0.506 241 G N 1.019 109.775 108.800 -0.072 0.000 2.157 241 G HA2 -0.188 3.773 3.960 0.001 0.000 0.239 241 G HA3 -0.188 3.773 3.960 0.001 0.000 0.239 241 G C -0.010 174.866 174.900 -0.040 0.000 0.982 241 G CA -0.431 44.610 45.100 -0.099 0.000 0.650 241 G HN 0.136 nan 8.290 nan 0.000 0.527 242 I N 0.486 121.071 120.570 0.026 0.000 2.474 242 I HA 0.414 4.584 4.170 0.001 0.000 0.294 242 I C 0.264 176.413 176.117 0.054 0.000 1.005 242 I CA -1.154 60.159 61.300 0.021 0.000 1.113 242 I CB 1.715 39.726 38.000 0.020 0.000 1.289 242 I HN 0.005 nan 8.210 nan 0.000 0.436 243 K N 4.937 125.351 120.400 0.023 0.000 2.227 243 K HA 0.422 4.742 4.320 0.001 0.000 0.280 243 K C -0.720 175.878 176.600 -0.004 0.000 1.041 243 K CA -0.558 55.751 56.287 0.036 0.000 0.905 243 K CB 1.388 33.907 32.500 0.032 0.000 1.068 243 K HN 0.284 nan 8.250 nan 0.000 0.470 244 L N 3.491 124.714 121.223 0.001 0.000 2.277 244 L HA 0.218 4.559 4.340 0.001 0.000 0.284 244 L C 0.093 176.910 176.870 -0.089 0.000 1.028 244 L CA 0.137 54.957 54.840 -0.032 0.000 0.835 244 L CB 0.807 42.877 42.059 0.019 0.000 1.215 244 L HN 0.765 nan 8.230 nan 0.000 0.425 245 S N 3.400 119.041 115.700 -0.099 0.000 2.495 245 S HA 0.388 4.859 4.470 0.001 0.000 0.273 245 S C 0.915 175.347 174.600 -0.280 0.000 1.156 245 S CA -0.244 57.854 58.200 -0.169 0.000 1.032 245 S CB 0.075 63.267 63.200 -0.013 0.000 1.160 245 S HN 0.428 nan 8.310 nan 0.000 0.489 246 F N 0.186 120.081 119.950 -0.092 0.000 2.664 246 F HA 0.229 4.757 4.527 0.001 0.000 0.296 246 F C 2.414 177.833 175.800 -0.635 0.000 1.125 246 F CA 0.024 57.805 58.000 -0.365 0.000 1.444 246 F CB -0.380 38.231 39.000 -0.649 0.000 1.114 246 F HN 0.228 nan 8.300 nan 0.000 0.576 247 M N 0.389 119.918 119.600 -0.117 0.000 2.108 247 M HA -0.130 4.351 4.480 0.001 0.000 0.261 247 M C -0.518 175.806 176.300 0.041 0.000 1.066 247 M CA 1.881 57.202 55.300 0.034 0.000 1.107 247 M CB -2.273 30.420 32.600 0.155 0.000 1.356 247 M HN -0.044 nan 8.290 nan 0.000 0.406 248 P HA -0.127 nan 4.420 nan 0.000 0.216 248 P C 1.421 178.608 177.300 -0.189 0.000 1.150 248 P CA 1.251 64.254 63.100 -0.162 0.000 0.837 248 P CB -0.251 31.248 31.700 -0.335 0.000 0.786 249 F N -2.118 117.792 119.950 -0.067 0.000 2.146 249 F HA -0.127 4.401 4.527 0.001 0.000 0.298 249 F C 2.049 177.966 175.800 0.194 0.000 1.096 249 F CA 1.147 59.142 58.000 -0.007 0.000 1.275 249 F CB -1.304 37.643 39.000 -0.087 0.000 1.008 249 F HN -0.154 nan 8.300 nan 0.000 0.480 250 F N -0.625 119.582 119.950 0.429 0.000 2.186 250 F HA -0.143 4.384 4.527 0.001 0.000 0.299 250 F C 2.164 178.323 175.800 0.599 0.000 1.090 250 F CA 0.572 58.900 58.000 0.547 0.000 1.307 250 F CB -1.327 38.038 39.000 0.608 0.000 1.019 250 F HN -0.085 nan 8.300 nan 0.000 0.489 251 L N 0.011 121.574 121.223 0.565 0.000 2.072 251 L HA -0.120 4.221 4.340 0.001 0.000 0.205 251 L C 2.399 179.472 176.870 0.339 0.000 1.079 251 L CA 1.551 56.645 54.840 0.425 0.000 0.752 251 L CB -1.301 40.923 42.059 0.275 0.000 0.906 251 L HN 0.004 nan 8.230 nan 0.000 0.436 252 K N 0.162 120.708 120.400 0.244 0.000 2.057 252 K HA -0.027 4.294 4.320 0.001 0.000 0.206 252 K C 2.029 178.748 176.600 0.198 0.000 1.050 252 K CA 1.498 57.880 56.287 0.159 0.000 0.935 252 K CB -0.434 32.093 32.500 0.046 0.000 0.715 252 K HN 0.199 nan 8.250 nan 0.000 0.439 253 A N 0.604 123.599 122.820 0.292 0.000 1.877 253 A HA -0.046 4.275 4.320 0.001 0.000 0.216 253 A C 2.391 180.343 177.584 0.612 0.000 1.186 253 A CA 2.192 54.440 52.037 0.352 0.000 0.620 253 A CB -1.147 17.995 19.000 0.238 0.000 0.822 253 A HN 0.382 nan 8.150 nan 0.000 0.443 254 A N -0.658 122.626 122.820 0.773 0.000 1.917 254 A HA -0.174 4.147 4.320 0.001 0.000 0.219 254 A C 2.522 180.277 177.584 0.285 0.000 1.182 254 A CA 2.468 54.843 52.037 0.563 0.000 0.633 254 A CB -1.041 18.244 19.000 0.475 0.000 0.819 254 A HN 0.636 nan 8.150 nan 0.000 0.448 255 S N -0.548 115.294 115.700 0.238 0.000 2.355 255 S HA -0.084 4.386 4.470 0.001 0.000 0.222 255 S C 1.969 176.724 174.600 0.257 0.000 1.031 255 S CA 1.355 59.671 58.200 0.194 0.000 0.993 255 S CB -0.516 62.888 63.200 0.340 0.000 0.859 255 S HN 0.484 nan 8.310 nan 0.000 0.453 256 L N 0.895 122.268 121.223 0.249 0.000 2.079 256 L HA -0.069 4.271 4.340 0.001 0.000 0.210 256 L C 2.816 179.917 176.870 0.385 0.000 1.081 256 L CA 1.327 56.316 54.840 0.248 0.000 0.752 256 L CB -1.141 40.948 42.059 0.051 0.000 0.896 256 L HN 0.519 nan 8.230 nan 0.000 0.433 257 G N 0.049 109.127 108.800 0.463 0.000 2.418 257 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 257 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 257 G C 1.606 176.821 174.900 0.526 0.000 1.158 257 G CA 0.448 45.865 45.100 0.528 0.000 0.771 257 G HN 0.261 nan 8.290 nan 0.000 0.545 258 L N 0.095 121.475 121.223 0.262 0.000 2.201 258 L HA 0.080 4.421 4.340 0.001 0.000 0.212 258 L C 2.745 179.659 176.870 0.073 0.000 1.105 258 L CA 0.151 54.963 54.840 -0.047 0.000 0.775 258 L CB -0.295 41.393 42.059 -0.618 0.000 0.913 258 L HN 0.171 nan 8.230 nan 0.000 0.440 259 L N -0.707 120.634 121.223 0.196 0.000 2.127 259 L HA -0.224 4.117 4.340 0.001 0.000 0.211 259 L C 2.615 179.508 176.870 0.038 0.000 1.089 259 L CA 1.019 55.959 54.840 0.166 0.000 0.757 259 L CB -0.453 41.709 42.059 0.171 0.000 0.899 259 L HN 0.373 nan 8.230 nan 0.000 0.434 260 Q N -0.898 118.896 119.800 -0.009 0.000 2.302 260 Q HA 0.066 4.406 4.340 0.001 0.000 0.202 260 Q C 0.122 175.732 176.000 -0.651 0.000 0.936 260 Q CA 0.877 56.473 55.803 -0.345 0.000 0.886 260 Q CB 0.351 28.802 28.738 -0.478 0.000 0.986 260 Q HN 0.395 nan 8.270 nan 0.000 0.487 261 F N 1.025 121.021 119.950 0.077 0.000 2.523 261 F HA 0.290 4.818 4.527 0.001 0.000 0.322 261 F C -1.648 174.130 175.800 -0.038 0.000 1.361 261 F CA -1.955 56.054 58.000 0.014 0.000 1.151 261 F CB 1.336 40.334 39.000 -0.003 0.000 1.391 261 F HN -0.070 nan 8.300 nan 0.000 0.566 262 P HA -0.120 nan 4.420 nan 0.000 0.223 262 P C 1.962 179.381 177.300 0.198 0.000 1.151 262 P CA 1.045 64.239 63.100 0.155 0.000 0.787 262 P CB 0.603 32.420 31.700 0.194 0.000 0.788 263 I N -0.561 120.140 120.570 0.218 0.000 2.657 263 I HA -0.179 3.991 4.170 0.001 0.000 0.261 263 I C 1.805 177.856 176.117 -0.110 0.000 1.212 263 I CA 0.934 62.239 61.300 0.009 0.000 1.453 263 I CB -0.130 37.915 38.000 0.076 0.000 1.092 263 I HN -0.151 nan 8.210 nan 0.000 0.452 264 L N -0.164 120.994 121.223 -0.109 0.000 2.492 264 L HA -0.021 4.320 4.340 0.001 0.000 0.223 264 L C 0.741 177.568 176.870 -0.071 0.000 1.132 264 L CA 0.417 55.152 54.840 -0.175 0.000 0.850 264 L CB -0.442 41.356 42.059 -0.435 0.000 0.966 264 L HN 0.214 nan 8.230 nan 0.000 0.454 265 N N 0.768 119.419 118.700 -0.081 0.000 2.914 265 N HA 0.456 5.197 4.740 0.001 0.000 0.304 265 N C -0.667 174.837 175.510 -0.009 0.000 1.727 265 N CA -0.083 52.958 53.050 -0.014 0.000 0.986 265 N CB 0.544 38.988 38.487 -0.071 0.000 1.297 265 N HN 0.156 nan 8.380 nan 0.000 0.490 266 A N -0.301 122.479 122.820 -0.066 0.000 2.564 266 A HA 0.865 5.186 4.320 0.001 0.000 0.288 266 A C -0.768 176.750 177.584 -0.110 0.000 1.164 266 A CA -0.569 51.375 52.037 -0.155 0.000 0.712 266 A CB 1.508 20.279 19.000 -0.382 0.000 1.303 266 A HN 0.244 nan 8.150 nan 0.000 0.418 267 S N -1.576 114.052 115.700 -0.120 0.000 2.661 267 S HA 0.787 5.257 4.470 0.001 0.000 0.285 267 S C -1.229 173.315 174.600 -0.094 0.000 1.138 267 S CA -0.443 57.709 58.200 -0.082 0.000 0.855 267 S CB 1.871 65.047 63.200 -0.039 0.000 1.136 267 S HN 0.927 nan 8.310 nan 0.000 0.484 268 V N 1.952 121.827 119.914 -0.065 0.000 2.962 268 V HA 0.462 4.583 4.120 0.001 0.000 0.313 268 V C -1.229 174.845 176.094 -0.033 0.000 1.099 268 V CA -0.871 61.395 62.300 -0.057 0.000 0.971 268 V CB 2.347 34.133 31.823 -0.061 0.000 1.028 268 V HN 1.043 nan 8.190 nan 0.000 0.430 269 D N 1.213 121.598 120.400 -0.024 0.000 2.388 269 D HA 0.161 4.802 4.640 0.001 0.000 0.254 269 D C 0.980 177.273 176.300 -0.012 0.000 1.111 269 D CA -0.469 53.523 54.000 -0.014 0.000 0.993 269 D CB 0.636 41.431 40.800 -0.007 0.000 1.118 269 D HN 0.645 nan 8.370 nan 0.000 0.502 270 E N 0.130 120.326 120.200 -0.007 0.000 2.172 270 E HA -0.363 3.988 4.350 0.001 0.000 0.213 270 E C 0.435 177.032 176.600 -0.006 0.000 1.051 270 E CA 1.792 58.189 56.400 -0.005 0.000 0.860 270 E CB -0.138 29.560 29.700 -0.003 0.000 0.755 270 E HN 0.556 nan 8.360 nan 0.000 0.462 271 N N -1.507 117.189 118.700 -0.006 0.000 2.273 271 N HA 0.098 4.838 4.740 0.001 0.000 0.231 271 N C -1.001 174.503 175.510 -0.010 0.000 1.134 271 N CA 0.097 53.143 53.050 -0.007 0.000 0.856 271 N CB 0.528 39.013 38.487 -0.005 0.000 1.068 271 N HN 0.191 nan 8.380 nan 0.000 0.510 272 C N 1.154 120.446 119.300 -0.013 0.000 4.209 272 C HA -0.156 4.305 4.460 0.001 0.000 0.305 272 C C 1.390 176.372 174.990 -0.015 0.000 1.339 272 C CA 0.440 59.447 59.018 -0.018 0.000 2.062 272 C CB -1.791 25.937 27.740 -0.020 0.000 1.307 272 C HN 0.542 nan 8.230 nan 0.000 0.706 273 Q N -0.477 119.317 119.800 -0.010 0.000 2.392 273 Q HA 0.166 4.507 4.340 0.001 0.000 0.219 273 Q C 0.350 176.350 176.000 0.001 0.000 0.895 273 Q CA 0.691 56.491 55.803 -0.004 0.000 0.929 273 Q CB 0.316 29.053 28.738 -0.001 0.000 1.077 273 Q HN 0.911 nan 8.270 nan 0.000 0.532 274 N N 0.002 118.700 118.700 -0.003 0.000 2.264 274 N HA 0.440 5.181 4.740 0.001 0.000 0.288 274 N C -1.434 174.068 175.510 -0.014 0.000 1.094 274 N CA -0.390 52.663 53.050 0.006 0.000 0.817 274 N CB 2.373 40.868 38.487 0.013 0.000 1.604 274 N HN -0.086 nan 8.380 nan 0.000 0.473 275 I N 0.897 121.459 120.570 -0.013 0.000 2.412 275 I HA 0.365 4.536 4.170 0.001 0.000 0.296 275 I C -0.288 175.801 176.117 -0.046 0.000 0.987 275 I CA -0.531 60.711 61.300 -0.097 0.000 1.180 275 I CB 1.868 39.736 38.000 -0.220 0.000 1.340 275 I HN 0.404 nan 8.210 nan 0.000 0.455 276 T N 5.352 119.856 114.554 -0.082 0.000 2.874 276 T HA 0.358 4.708 4.350 0.001 0.000 0.321 276 T C -0.497 174.175 174.700 -0.047 0.000 1.075 276 T CA -0.389 61.713 62.100 0.004 0.000 0.966 276 T CB -0.248 68.628 68.868 0.013 0.000 1.001 276 T HN 0.129 nan 8.240 nan 0.000 0.476 277 Y N 2.823 123.132 120.300 0.015 0.000 2.632 277 Y HA 0.159 4.710 4.550 0.001 0.000 0.329 277 Y C 1.229 177.148 175.900 0.031 0.000 1.174 277 Y CA -0.023 58.089 58.100 0.021 0.000 1.469 277 Y CB 0.329 38.799 38.460 0.016 0.000 1.242 277 Y HN 0.267 nan 8.280 nan 0.000 0.540 278 K N 2.411 122.904 120.400 0.155 0.000 2.159 278 K HA 0.566 4.886 4.320 0.001 0.000 0.266 278 K C 0.416 177.108 176.600 0.153 0.000 0.975 278 K CA -0.317 56.048 56.287 0.129 0.000 0.865 278 K CB 1.844 34.403 32.500 0.099 0.000 1.087 278 K HN 0.768 nan 8.250 nan 0.000 0.446 279 A N 2.385 125.269 122.820 0.107 0.000 1.855 279 A HA -0.004 4.317 4.320 0.001 0.000 0.213 279 A C 0.770 178.367 177.584 0.021 0.000 1.195 279 A CA 0.822 52.898 52.037 0.066 0.000 0.610 279 A CB -0.042 18.974 19.000 0.027 0.000 0.837 279 A HN 0.617 nan 8.150 nan 0.000 0.444 280 S N 0.808 116.529 115.700 0.035 0.000 2.537 280 S HA 0.127 4.597 4.470 0.001 0.000 0.286 280 S C -0.360 174.340 174.600 0.167 0.000 1.299 280 S CA -0.037 58.178 58.200 0.026 0.000 1.067 280 S CB -0.294 62.935 63.200 0.048 0.000 0.864 280 S HN 0.543 nan 8.310 nan 0.000 0.494 281 H N 3.118 122.215 119.070 0.045 0.000 2.914 281 H HA 0.182 4.739 4.556 0.001 0.000 0.264 281 H C -0.362 175.014 175.328 0.079 0.000 1.433 281 H CA -0.770 55.310 56.048 0.053 0.000 1.342 281 H CB -0.047 29.736 29.762 0.035 0.000 1.582 281 H HN 0.375 nan 8.280 nan 0.000 0.525 282 N N 4.247 123.070 118.700 0.205 0.000 2.500 282 N HA 0.178 4.919 4.740 0.001 0.000 0.236 282 N C -0.340 175.282 175.510 0.186 0.000 1.022 282 N CA -0.147 52.998 53.050 0.158 0.000 0.935 282 N CB 1.182 39.739 38.487 0.116 0.000 1.147 282 N HN 0.515 nan 8.380 nan 0.000 0.512 283 I N 0.753 121.445 120.570 0.202 0.000 2.321 283 I HA 0.263 4.434 4.170 0.001 0.000 0.291 283 I C 1.241 177.478 176.117 0.201 0.000 0.998 283 I CA -0.928 60.528 61.300 0.261 0.000 1.227 283 I CB 1.181 39.369 38.000 0.314 0.000 1.368 283 I HN 0.303 nan 8.210 nan 0.000 0.466 284 G N 7.444 116.350 108.800 0.177 0.000 2.398 284 G HA2 0.340 4.301 3.960 0.001 0.000 0.246 284 G HA3 0.340 4.301 3.960 0.001 0.000 0.246 284 G C -0.180 174.793 174.900 0.122 0.000 1.289 284 G CA -0.361 44.809 45.100 0.117 0.000 0.869 284 G HN 0.432 nan 8.290 nan 0.000 0.543 285 I N 2.129 122.761 120.570 0.103 0.000 2.359 285 I HA 0.312 4.482 4.170 0.001 0.000 0.284 285 I C 0.828 176.991 176.117 0.077 0.000 1.018 285 I CA -1.377 59.984 61.300 0.102 0.000 1.173 285 I CB 0.571 38.629 38.000 0.097 0.000 1.326 285 I HN 0.530 nan 8.210 nan 0.000 0.462 286 A N 8.185 131.046 122.820 0.067 0.000 2.492 286 A HA 0.467 4.788 4.320 0.001 0.000 0.254 286 A C 0.063 177.681 177.584 0.057 0.000 1.091 286 A CA 0.008 52.077 52.037 0.053 0.000 0.768 286 A CB 0.277 19.298 19.000 0.036 0.000 1.028 286 A HN 0.846 nan 8.150 nan 0.000 0.498 287 M N 3.191 122.823 119.600 0.054 0.000 2.267 287 M HA 0.388 4.868 4.480 0.001 0.000 0.289 287 M C -1.591 174.737 176.300 0.046 0.000 1.043 287 M CA -0.611 54.719 55.300 0.050 0.000 0.928 287 M CB 1.834 34.462 32.600 0.047 0.000 1.613 287 M HN 0.677 nan 8.290 nan 0.000 0.450 288 D N 3.330 123.756 120.400 0.043 0.000 2.312 288 D HA 0.523 5.163 4.640 0.001 0.000 0.252 288 D C -0.692 175.629 176.300 0.034 0.000 1.150 288 D CA 0.649 54.673 54.000 0.041 0.000 0.870 288 D CB 1.158 41.981 40.800 0.038 0.000 1.153 288 D HN 0.731 nan 8.370 nan 0.000 0.457 289 T N 0.199 114.773 114.554 0.034 0.000 2.841 289 T HA 0.287 4.637 4.350 0.001 0.000 0.296 289 T C 0.919 175.636 174.700 0.029 0.000 1.166 289 T CA -0.804 61.309 62.100 0.023 0.000 1.007 289 T CB 1.391 70.263 68.868 0.007 0.000 1.253 289 T HN 0.269 nan 8.240 nan 0.000 0.511 290 E N 0.233 120.446 120.200 0.021 0.000 2.171 290 E HA -0.225 4.125 4.350 0.001 0.000 0.197 290 E C 1.498 178.123 176.600 0.042 0.000 0.997 290 E CA 1.424 57.841 56.400 0.028 0.000 0.810 290 E CB 0.021 29.731 29.700 0.017 0.000 0.738 290 E HN 0.746 nan 8.360 nan 0.000 0.467 291 Q N -0.212 119.604 119.800 0.027 0.000 2.280 291 Q HA 0.158 4.499 4.340 0.001 0.000 0.202 291 Q C 0.339 176.371 176.000 0.053 0.000 0.903 291 Q CA 0.331 56.149 55.803 0.025 0.000 0.948 291 Q CB 0.293 29.009 28.738 -0.037 0.000 1.058 291 Q HN 0.271 nan 8.270 nan 0.000 0.493 292 G N 0.621 109.472 108.800 0.085 0.000 2.548 292 G HA2 -0.260 3.701 3.960 0.001 0.000 0.208 292 G HA3 -0.260 3.701 3.960 0.001 0.000 0.208 292 G C -1.184 173.767 174.900 0.085 0.000 1.308 292 G CA -0.412 44.756 45.100 0.113 0.000 0.924 292 G HN 0.249 nan 8.290 nan 0.000 0.540 293 L N 0.654 121.938 121.223 0.100 0.000 2.361 293 L HA 0.787 5.128 4.340 0.001 0.000 0.278 293 L C 0.274 177.212 176.870 0.112 0.000 1.113 293 L CA -0.044 54.849 54.840 0.088 0.000 0.849 293 L CB 0.492 42.597 42.059 0.078 0.000 1.155 293 L HN 0.744 nan 8.230 nan 0.000 0.452 294 I N 4.539 125.166 120.570 0.094 0.000 2.730 294 I HA 0.453 4.624 4.170 0.001 0.000 0.298 294 I C -1.000 175.168 176.117 0.086 0.000 1.089 294 I CA -0.739 60.629 61.300 0.114 0.000 1.041 294 I CB 2.200 40.243 38.000 0.071 0.000 1.235 294 I HN 0.301 nan 8.210 nan 0.000 0.423 295 V N 7.615 127.587 119.914 0.095 0.000 2.271 295 V HA 0.353 4.474 4.120 0.001 0.000 0.259 295 V C -2.192 173.946 176.094 0.072 0.000 1.030 295 V CA -1.184 61.161 62.300 0.075 0.000 0.957 295 V CB 0.035 31.898 31.823 0.066 0.000 1.186 295 V HN 0.567 nan 8.190 nan 0.000 0.471 296 P HA 0.341 nan 4.420 nan 0.000 0.277 296 P C -0.882 176.458 177.300 0.067 0.000 1.271 296 P CA -0.226 62.908 63.100 0.056 0.000 0.795 296 P CB 1.158 32.881 31.700 0.038 0.000 1.101 297 N N -1.909 116.831 118.700 0.067 0.000 2.312 297 N HA 0.428 5.169 4.740 0.001 0.000 0.296 297 N C -1.335 174.219 175.510 0.073 0.000 1.193 297 N CA -1.060 52.040 53.050 0.084 0.000 0.773 297 N CB 1.051 39.596 38.487 0.096 0.000 1.435 297 N HN -0.027 nan 8.380 nan 0.000 0.484 298 V N 1.380 121.345 119.914 0.086 0.000 2.385 298 V HA 0.242 4.363 4.120 0.001 0.000 0.269 298 V C 0.143 176.283 176.094 0.078 0.000 1.043 298 V CA -0.756 61.585 62.300 0.069 0.000 0.906 298 V CB 0.399 32.265 31.823 0.071 0.000 0.995 298 V HN 0.573 nan 8.190 nan 0.000 0.467 299 K N 4.229 124.663 120.400 0.057 0.000 2.382 299 K HA 0.144 4.464 4.320 0.001 0.000 0.275 299 K C 0.617 177.247 176.600 0.050 0.000 1.009 299 K CA -0.023 56.297 56.287 0.055 0.000 0.970 299 K CB 0.086 32.608 32.500 0.037 0.000 0.934 299 K HN 0.725 nan 8.250 nan 0.000 0.479 300 N N 0.971 119.701 118.700 0.051 0.000 2.705 300 N HA -0.170 4.570 4.740 0.001 0.000 0.255 300 N C 0.839 176.362 175.510 0.021 0.000 1.008 300 N CA 0.526 53.586 53.050 0.016 0.000 0.742 300 N CB -1.413 37.071 38.487 -0.005 0.000 0.906 300 N HN 0.317 nan 8.380 nan 0.000 0.541 301 V N 0.468 120.427 119.914 0.074 0.000 2.453 301 V HA -0.317 3.804 4.120 0.001 0.000 0.252 301 V C 2.625 178.755 176.094 0.061 0.000 1.068 301 V CA 2.379 64.734 62.300 0.092 0.000 1.070 301 V CB -0.239 31.685 31.823 0.168 0.000 0.664 301 V HN 0.601 nan 8.190 nan 0.000 0.461 302 Q N 1.650 121.444 119.800 -0.010 0.000 2.291 302 Q HA -0.160 4.181 4.340 0.001 0.000 0.206 302 Q C 1.695 177.670 176.000 -0.042 0.000 0.976 302 Q CA 2.201 57.964 55.803 -0.067 0.000 0.875 302 Q CB -0.684 27.840 28.738 -0.356 0.000 0.927 302 Q HN 0.835 nan 8.270 nan 0.000 0.450 303 I N -2.997 117.552 120.570 -0.035 0.000 3.877 303 I HA 0.428 4.599 4.170 0.001 0.000 0.332 303 I C 0.118 176.234 176.117 -0.002 0.000 1.525 303 I CA -0.713 60.575 61.300 -0.020 0.000 1.146 303 I CB 0.413 38.397 38.000 -0.026 0.000 1.137 303 I HN -0.164 nan 8.210 nan 0.000 0.424 304 R N 0.910 121.415 120.500 0.007 0.000 2.854 304 R HA 0.626 4.967 4.340 0.001 0.000 0.271 304 R C -0.163 176.144 176.300 0.013 0.000 0.996 304 R CA -0.613 55.494 56.100 0.011 0.000 0.961 304 R CB 2.197 32.501 30.300 0.007 0.000 1.182 304 R HN 0.415 nan 8.270 nan 0.000 0.479 305 S N 0.275 115.988 115.700 0.022 0.000 2.652 305 S HA 0.242 4.713 4.470 0.001 0.000 0.270 305 S C 1.451 176.045 174.600 -0.010 0.000 1.243 305 S CA -0.726 57.488 58.200 0.023 0.000 0.999 305 S CB 0.779 64.019 63.200 0.067 0.000 0.973 305 S HN 0.614 nan 8.310 nan 0.000 0.544 306 I N 0.209 120.748 120.570 -0.052 0.000 2.194 306 I HA -0.189 3.982 4.170 0.001 0.000 0.246 306 I C 2.150 178.198 176.117 -0.115 0.000 1.093 306 I CA 1.826 63.024 61.300 -0.170 0.000 1.355 306 I CB -0.361 37.441 38.000 -0.331 0.000 1.046 306 I HN 0.789 nan 8.210 nan 0.000 0.413 307 F N 1.620 121.483 119.950 -0.145 0.000 2.134 307 F HA -0.211 4.317 4.527 0.001 0.000 0.299 307 F C 2.354 178.108 175.800 -0.077 0.000 1.097 307 F CA 1.724 59.660 58.000 -0.105 0.000 1.264 307 F CB -0.233 38.725 39.000 -0.071 0.000 1.001 307 F HN 0.038 nan 8.300 nan 0.000 0.479 308 E N 0.537 120.687 120.200 -0.082 0.000 2.110 308 E HA -0.192 4.159 4.350 0.001 0.000 0.193 308 E C 2.250 178.725 176.600 -0.209 0.000 0.988 308 E CA 1.628 57.918 56.400 -0.183 0.000 0.804 308 E CB -0.251 29.437 29.700 -0.020 0.000 0.745 308 E HN 0.505 nan 8.360 nan 0.000 0.458 309 I N 0.973 121.453 120.570 -0.150 0.000 2.286 309 I HA -0.267 3.903 4.170 0.001 0.000 0.248 309 I C 2.438 178.460 176.117 -0.159 0.000 1.115 309 I CA 0.970 62.203 61.300 -0.112 0.000 1.392 309 I CB -0.198 37.758 38.000 -0.073 0.000 1.065 309 I HN 0.100 nan 8.210 nan 0.000 0.418 310 A N 0.193 122.866 122.820 -0.246 0.000 1.897 310 A HA -0.163 4.158 4.320 0.001 0.000 0.215 310 A C 2.376 179.799 177.584 -0.269 0.000 1.181 310 A CA 2.140 54.034 52.037 -0.238 0.000 0.620 310 A CB -1.070 17.773 19.000 -0.262 0.000 0.821 310 A HN 0.350 nan 8.150 nan 0.000 0.443 311 T N -0.141 114.152 114.554 -0.435 0.000 2.699 311 T HA -0.190 4.160 4.350 0.001 0.000 0.268 311 T C 1.906 176.487 174.700 -0.197 0.000 1.036 311 T CA 1.936 63.811 62.100 -0.374 0.000 1.147 311 T CB -0.219 68.354 68.868 -0.492 0.000 0.862 311 T HN 0.604 nan 8.240 nan 0.000 0.446 312 E N 0.770 120.874 120.200 -0.160 0.000 2.112 312 E HA 0.068 4.419 4.350 0.001 0.000 0.190 312 E C 2.025 178.589 176.600 -0.060 0.000 0.979 312 E CA 0.537 56.885 56.400 -0.087 0.000 0.814 312 E CB -0.598 29.065 29.700 -0.062 0.000 0.762 312 E HN 0.388 nan 8.360 nan 0.000 0.460 313 L N 0.557 121.742 121.223 -0.064 0.000 2.046 313 L HA -0.187 4.154 4.340 0.001 0.000 0.208 313 L C 1.824 178.674 176.870 -0.033 0.000 1.077 313 L CA 1.645 56.467 54.840 -0.031 0.000 0.747 313 L CB -0.399 41.644 42.059 -0.028 0.000 0.896 313 L HN 0.303 nan 8.230 nan 0.000 0.432 314 N N -0.674 117.990 118.700 -0.060 0.000 2.166 314 N HA -0.234 4.506 4.740 0.001 0.000 0.186 314 N C 1.882 177.368 175.510 -0.040 0.000 1.019 314 N CA 0.737 53.757 53.050 -0.049 0.000 0.856 314 N CB -0.032 38.412 38.487 -0.070 0.000 0.993 314 N HN 0.304 nan 8.380 nan 0.000 0.426 315 R N 1.312 121.783 120.500 -0.047 0.000 2.075 315 R HA -0.032 4.309 4.340 0.001 0.000 0.232 315 R C 2.152 178.438 176.300 -0.023 0.000 1.126 315 R CA 0.788 56.866 56.100 -0.036 0.000 0.963 315 R CB -0.095 30.181 30.300 -0.039 0.000 0.858 315 R HN 0.202 nan 8.270 nan 0.000 0.435 316 L N 0.351 121.563 121.223 -0.018 0.000 2.056 316 L HA -0.193 4.148 4.340 0.001 0.000 0.207 316 L C 2.547 179.415 176.870 -0.004 0.000 1.078 316 L CA 1.441 56.278 54.840 -0.006 0.000 0.749 316 L CB -0.418 41.644 42.059 0.006 0.000 0.901 316 L HN 0.272 nan 8.230 nan 0.000 0.433 317 Q N 0.090 119.888 119.800 -0.003 0.000 2.050 317 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 317 Q C 2.191 178.188 176.000 -0.004 0.000 0.980 317 Q CA 1.736 57.540 55.803 0.002 0.000 0.840 317 Q CB -0.141 28.601 28.738 0.006 0.000 0.898 317 Q HN 0.306 nan 8.270 nan 0.000 0.424 318 K N 0.960 121.354 120.400 -0.010 0.000 2.032 318 K HA -0.157 4.163 4.320 0.001 0.000 0.209 318 K C 1.896 178.487 176.600 -0.016 0.000 1.048 318 K CA 1.191 57.471 56.287 -0.012 0.000 0.927 318 K CB -0.128 32.363 32.500 -0.016 0.000 0.712 318 K HN 0.123 nan 8.250 nan 0.000 0.441 319 L N -0.243 120.968 121.223 -0.019 0.000 2.056 319 L HA -0.064 4.276 4.340 0.001 0.000 0.207 319 L C 2.539 179.391 176.870 -0.029 0.000 1.078 319 L CA 1.295 56.120 54.840 -0.025 0.000 0.749 319 L CB -0.954 41.089 42.059 -0.026 0.000 0.901 319 L HN 0.512 nan 8.230 nan 0.000 0.433 320 G N 0.253 109.040 108.800 -0.022 0.000 2.514 320 G HA2 -0.336 3.624 3.960 0.001 0.000 0.217 320 G HA3 -0.336 3.624 3.960 0.001 0.000 0.217 320 G C 1.658 176.544 174.900 -0.023 0.000 1.198 320 G CA 1.162 46.248 45.100 -0.022 0.000 0.780 320 G HN 0.504 nan 8.290 nan 0.000 0.565 321 S N 0.242 115.934 115.700 -0.013 0.000 2.607 321 S HA 0.477 4.948 4.470 0.001 0.000 0.224 321 S C 1.935 176.525 174.600 -0.016 0.000 0.969 321 S CA 0.960 59.154 58.200 -0.010 0.000 0.927 321 S CB 0.239 63.438 63.200 -0.001 0.000 0.772 321 S HN 0.598 nan 8.310 nan 0.000 0.533 322 A N 0.680 123.486 122.820 -0.023 0.000 2.308 322 A HA 0.631 4.952 4.320 0.001 0.000 0.217 322 A C 1.653 179.212 177.584 -0.040 0.000 1.216 322 A CA 0.225 52.246 52.037 -0.027 0.000 0.864 322 A CB -0.928 18.057 19.000 -0.025 0.000 0.902 322 A HN 1.413 nan 8.150 nan 0.000 0.499 323 G N -0.317 108.452 108.800 -0.053 0.000 2.249 323 G HA2 -0.293 3.667 3.960 0.001 0.000 0.273 323 G HA3 -0.293 3.667 3.960 0.001 0.000 0.273 323 G C 0.349 175.194 174.900 -0.091 0.000 1.036 323 G CA 0.686 45.736 45.100 -0.083 0.000 0.824 323 G HN 0.610 nan 8.290 nan 0.000 0.504 324 Q N -1.027 118.731 119.800 -0.071 0.000 2.155 324 Q HA 0.364 4.704 4.340 0.001 0.000 0.220 324 Q C 1.150 177.113 176.000 -0.062 0.000 0.819 324 Q CA -0.399 55.366 55.803 -0.064 0.000 1.032 324 Q CB 0.718 29.430 28.738 -0.044 0.000 1.151 324 Q HN 0.609 nan 8.270 nan 0.000 0.487 325 L N 1.987 123.166 121.223 -0.073 0.000 2.506 325 L HA 0.008 4.348 4.340 0.001 0.000 0.281 325 L C 0.772 177.606 176.870 -0.061 0.000 1.228 325 L CA 0.145 54.950 54.840 -0.059 0.000 0.850 325 L CB 0.402 42.424 42.059 -0.062 0.000 1.110 325 L HN 0.146 nan 8.230 nan 0.000 0.496 326 S N 0.137 115.815 115.700 -0.035 0.000 2.654 326 S HA 0.238 4.708 4.470 0.001 0.000 0.283 326 S C 1.020 175.612 174.600 -0.013 0.000 1.180 326 S CA -0.530 57.654 58.200 -0.026 0.000 1.021 326 S CB 1.639 64.831 63.200 -0.014 0.000 1.018 326 S HN 0.658 nan 8.310 nan 0.000 0.532 327 T N 2.600 117.152 114.554 -0.004 0.000 2.684 327 T HA -0.200 4.151 4.350 0.001 0.000 0.267 327 T C 1.613 176.328 174.700 0.025 0.000 1.032 327 T CA 2.153 64.264 62.100 0.019 0.000 1.155 327 T CB -0.739 68.143 68.868 0.023 0.000 0.857 327 T HN 0.685 nan 8.240 nan 0.000 0.457 328 N N 1.043 119.754 118.700 0.017 0.000 2.223 328 N HA -0.093 4.647 4.740 0.001 0.000 0.185 328 N C 1.363 176.887 175.510 0.025 0.000 1.016 328 N CA 1.005 54.067 53.050 0.021 0.000 0.863 328 N CB -0.323 38.173 38.487 0.015 0.000 0.983 328 N HN 0.425 nan 8.380 nan 0.000 0.429 329 D N 0.280 120.691 120.400 0.019 0.000 2.310 329 D HA -0.053 4.588 4.640 0.001 0.000 0.212 329 D C 1.392 177.713 176.300 0.036 0.000 0.965 329 D CA 0.393 54.406 54.000 0.022 0.000 0.879 329 D CB 0.251 41.056 40.800 0.009 0.000 0.921 329 D HN 0.143 nan 8.370 nan 0.000 0.510 330 L N 0.191 121.439 121.223 0.042 0.000 2.609 330 L HA 0.278 4.619 4.340 0.001 0.000 0.230 330 L C 0.875 177.785 176.870 0.066 0.000 1.087 330 L CA 0.178 55.056 54.840 0.063 0.000 0.874 330 L CB -0.130 41.978 42.059 0.081 0.000 1.114 330 L HN 0.000 nan 8.230 nan 0.000 0.488 331 I N -4.154 116.450 120.570 0.055 0.000 2.947 331 I HA 0.725 4.895 4.170 0.001 0.000 0.314 331 I C 1.250 177.398 176.117 0.052 0.000 1.028 331 I CA -0.280 61.051 61.300 0.052 0.000 1.077 331 I CB 1.279 39.306 38.000 0.046 0.000 1.274 331 I HN 0.142 nan 8.210 nan 0.000 0.485 332 G N 1.939 110.769 108.800 0.050 0.000 2.148 332 G HA2 -0.175 3.785 3.960 0.001 0.000 0.254 332 G HA3 -0.175 3.785 3.960 0.001 0.000 0.254 332 G C 0.495 175.435 174.900 0.067 0.000 0.981 332 G CA -0.032 45.100 45.100 0.053 0.000 0.670 332 G HN 1.356 nan 8.290 nan 0.000 0.528 333 G N -0.446 108.396 108.800 0.070 0.000 2.398 333 G HA2 0.520 4.481 3.960 0.001 0.000 0.246 333 G HA3 0.520 4.481 3.960 0.001 0.000 0.246 333 G C 1.053 176.011 174.900 0.096 0.000 1.289 333 G CA 1.046 46.199 45.100 0.088 0.000 0.869 333 G HN 1.258 nan 8.290 nan 0.000 0.543 334 T N -1.111 113.527 114.554 0.139 0.000 2.985 334 T HA 0.400 4.750 4.350 0.001 0.000 0.254 334 T C -0.010 174.822 174.700 0.221 0.000 1.021 334 T CA -0.123 62.066 62.100 0.149 0.000 0.957 334 T CB 0.108 69.068 68.868 0.154 0.000 1.047 334 T HN 0.575 nan 8.240 nan 0.000 0.511 335 F N 0.851 120.816 119.950 0.025 0.000 2.704 335 F HA 0.482 5.010 4.527 0.001 0.000 0.312 335 F C -1.888 173.946 175.800 0.057 0.000 1.108 335 F CA -0.454 57.557 58.000 0.017 0.000 1.005 335 F CB 1.417 40.412 39.000 -0.008 0.000 1.277 335 F HN -0.077 nan 8.300 nan 0.000 0.445 336 T N 6.062 120.387 114.554 -0.382 0.000 2.863 336 T HA 0.672 5.022 4.350 0.001 0.000 0.285 336 T C -1.058 173.531 174.700 -0.185 0.000 1.009 336 T CA -0.608 61.403 62.100 -0.150 0.000 0.989 336 T CB 1.724 70.519 68.868 -0.121 0.000 1.004 336 T HN 0.493 nan 8.240 nan 0.000 0.455 337 L N 2.014 123.272 121.223 0.058 0.000 2.329 337 L HA 0.662 5.003 4.340 0.001 0.000 0.279 337 L C 0.083 176.982 176.870 0.048 0.000 1.014 337 L CA -0.800 54.084 54.840 0.073 0.000 0.814 337 L CB 2.008 44.207 42.059 0.233 0.000 1.257 337 L HN 0.575 nan 8.230 nan 0.000 0.424 338 S N 2.132 117.826 115.700 -0.010 0.000 2.601 338 S HA 0.221 4.691 4.470 0.001 0.000 0.312 338 S C -0.204 174.402 174.600 0.011 0.000 1.107 338 S CA -0.706 57.496 58.200 0.003 0.000 1.129 338 S CB 0.286 63.468 63.200 -0.030 0.000 0.982 338 S HN 0.591 nan 8.310 nan 0.000 0.469 339 N N 4.844 123.588 118.700 0.073 0.000 3.178 339 N HA 0.098 4.838 4.740 0.001 0.000 0.300 339 N C 0.805 176.350 175.510 0.059 0.000 1.242 339 N CA -0.288 52.821 53.050 0.098 0.000 1.192 339 N CB -0.312 38.291 38.487 0.193 0.000 1.463 339 N HN 0.705 nan 8.380 nan 0.000 0.539 340 I N 0.798 121.376 120.570 0.012 0.000 2.567 340 I HA 0.007 4.177 4.170 0.001 0.000 0.257 340 I C 1.922 178.042 176.117 0.004 0.000 1.184 340 I CA 0.887 62.188 61.300 0.003 0.000 1.451 340 I CB -0.373 37.615 38.000 -0.020 0.000 1.089 340 I HN 0.477 nan 8.210 nan 0.000 0.441 341 G N -0.519 108.281 108.800 0.001 0.000 2.535 341 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 341 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 341 G C 1.634 176.551 174.900 0.030 0.000 1.122 341 G CA 0.866 45.963 45.100 -0.004 0.000 0.769 341 G HN 0.566 nan 8.290 nan 0.000 0.549 342 S N -0.288 115.447 115.700 0.059 0.000 2.481 342 S HA 0.130 4.601 4.470 0.001 0.000 0.231 342 S C 2.008 176.634 174.600 0.044 0.000 0.996 342 S CA 0.542 58.785 58.200 0.071 0.000 0.942 342 S CB -0.062 63.193 63.200 0.091 0.000 0.768 342 S HN 0.395 nan 8.310 nan 0.000 0.520 343 I N 0.510 121.097 120.570 0.028 0.000 3.194 343 I HA 0.415 4.586 4.170 0.001 0.000 0.271 343 I C 1.332 177.451 176.117 0.003 0.000 1.150 343 I CA 0.464 61.773 61.300 0.017 0.000 1.440 343 I CB 0.384 38.394 38.000 0.015 0.000 1.276 343 I HN 0.503 nan 8.210 nan 0.000 0.457 344 G N -0.371 108.424 108.800 -0.008 0.000 2.349 344 G HA2 0.503 4.464 3.960 0.001 0.000 0.294 344 G HA3 0.503 4.464 3.960 0.001 0.000 0.294 344 G C -0.892 173.983 174.900 -0.042 0.000 1.380 344 G CA -0.030 45.056 45.100 -0.024 0.000 0.811 344 G HN 0.524 nan 8.290 nan 0.000 0.519 345 G N -2.247 106.518 108.800 -0.059 0.000 2.479 345 G HA2 0.529 4.490 3.960 0.001 0.000 0.686 345 G HA3 0.529 4.490 3.960 0.001 0.000 0.686 345 G C 0.353 175.173 174.900 -0.133 0.000 1.295 345 G CA 0.720 45.773 45.100 -0.079 0.000 0.922 345 G HN 2.165 nan 8.290 nan 0.000 0.582 346 T N -2.804 111.650 114.554 -0.167 0.000 3.409 346 T HA 0.529 4.880 4.350 0.001 0.000 0.188 346 T C 0.760 175.229 174.700 -0.386 0.000 0.929 346 T CA 0.604 62.507 62.100 -0.329 0.000 1.184 346 T CB 0.202 68.845 68.868 -0.375 0.000 1.570 346 T HN 0.803 nan 8.240 nan 0.000 0.367 347 Y N 2.028 122.271 120.300 -0.095 0.000 2.374 347 Y HA 0.778 5.328 4.550 0.001 0.000 0.322 347 Y C 0.660 176.498 175.900 -0.104 0.000 1.275 347 Y CA -0.497 57.535 58.100 -0.113 0.000 1.307 347 Y CB 1.051 39.445 38.460 -0.110 0.000 1.282 347 Y HN 0.862 nan 8.280 nan 0.000 0.509 348 A N 1.317 124.184 122.820 0.079 0.000 2.583 348 A HA 0.691 5.012 4.320 0.001 0.000 0.289 348 A C -1.434 176.134 177.584 -0.025 0.000 1.151 348 A CA -0.943 51.094 52.037 -0.001 0.000 0.695 348 A CB 2.014 20.990 19.000 -0.039 0.000 1.290 348 A HN 0.506 nan 8.150 nan 0.000 0.419 349 K N 1.911 122.288 120.400 -0.038 0.000 2.687 349 K HA 0.341 4.662 4.320 0.001 0.000 0.197 349 K C -2.742 173.835 176.600 -0.038 0.000 1.049 349 K CA -1.363 54.896 56.287 -0.046 0.000 1.030 349 K CB 0.937 33.401 32.500 -0.061 0.000 1.261 349 K HN 0.645 nan 8.250 nan 0.000 0.565 350 P HA 0.153 nan 4.420 nan 0.000 0.274 350 P C -0.326 176.996 177.300 0.037 0.000 1.231 350 P CA -0.504 62.586 63.100 -0.016 0.000 0.790 350 P CB 1.280 32.956 31.700 -0.040 0.000 0.951 351 V N 3.688 123.623 119.914 0.036 0.000 2.427 351 V HA 0.239 4.360 4.120 0.001 0.000 0.286 351 V C 0.905 177.090 176.094 0.151 0.000 1.034 351 V CA -0.789 61.581 62.300 0.117 0.000 0.893 351 V CB 0.996 32.825 31.823 0.010 0.000 0.982 351 V HN 0.408 nan 8.190 nan 0.000 0.452 352 I N 4.997 125.724 120.570 0.261 0.000 2.648 352 I HA 0.071 4.241 4.170 0.001 0.000 0.284 352 I C -0.301 175.837 176.117 0.037 0.000 1.153 352 I CA -0.200 61.119 61.300 0.032 0.000 1.426 352 I CB 0.500 38.400 38.000 -0.167 0.000 1.381 352 I HN 0.295 nan 8.210 nan 0.000 0.571 353 L N 9.447 130.664 121.223 -0.010 0.000 2.282 353 L HA 0.362 4.703 4.340 0.001 0.000 0.287 353 L C -2.036 174.829 176.870 -0.009 0.000 1.075 353 L CA -2.211 52.628 54.840 -0.001 0.000 0.839 353 L CB -0.311 41.745 42.059 -0.006 0.000 1.219 353 L HN 0.282 nan 8.230 nan 0.000 0.434 354 P HA 0.140 nan 4.420 nan 0.000 0.267 354 P C -2.042 175.256 177.300 -0.003 0.000 1.200 354 P CA -0.868 62.227 63.100 -0.009 0.000 0.772 354 P CB -0.065 31.633 31.700 -0.002 0.000 0.855 355 P HA 0.173 nan 4.420 nan 0.000 0.258 355 P C -0.001 177.287 177.300 -0.020 0.000 1.416 355 P CA 0.051 63.144 63.100 -0.012 0.000 0.927 355 P CB 0.307 32.003 31.700 -0.006 0.000 1.444 356 E N 0.049 120.238 120.200 -0.018 0.000 2.428 356 E HA 0.100 4.450 4.350 0.001 0.000 0.257 356 E C 1.007 177.569 176.600 -0.063 0.000 1.197 356 E CA 0.082 56.465 56.400 -0.028 0.000 0.974 356 E CB 0.784 30.466 29.700 -0.031 0.000 0.976 356 E HN -0.029 nan 8.360 nan 0.000 0.463 357 V N -3.093 116.778 119.914 -0.071 0.000 3.451 357 V HA 0.604 4.724 4.120 0.001 0.000 0.288 357 V C 0.066 176.088 176.094 -0.120 0.000 1.502 357 V CA 0.230 62.470 62.300 -0.099 0.000 1.026 357 V CB 0.312 32.078 31.823 -0.094 0.000 0.840 357 V HN 0.543 nan 8.190 nan 0.000 0.437 358 A N 0.137 122.875 122.820 -0.137 0.000 2.587 358 A HA 0.919 5.240 4.320 0.001 0.000 0.293 358 A C -1.488 175.864 177.584 -0.386 0.000 1.087 358 A CA -0.510 51.418 52.037 -0.182 0.000 0.692 358 A CB 2.454 21.395 19.000 -0.097 0.000 1.291 358 A HN 0.629 nan 8.150 nan 0.000 0.407 359 I N 0.064 120.467 120.570 -0.278 0.000 2.841 359 I HA 0.689 4.860 4.170 0.001 0.000 0.298 359 I C -0.224 175.857 176.117 -0.059 0.000 1.304 359 I CA -0.425 60.682 61.300 -0.320 0.000 1.019 359 I CB 2.269 40.161 38.000 -0.180 0.000 1.282 359 I HN 0.959 nan 8.210 nan 0.000 0.432 360 G N 4.831 113.546 108.800 -0.143 0.000 2.513 360 G HA2 0.778 4.739 3.960 0.001 0.000 0.317 360 G HA3 0.778 4.739 3.960 0.001 0.000 0.317 360 G C -1.500 173.170 174.900 -0.383 0.000 1.277 360 G CA -0.512 44.344 45.100 -0.406 0.000 0.955 360 G HN 0.801 nan 8.290 nan 0.000 0.484 361 A N 2.180 124.741 122.820 -0.431 0.000 2.331 361 A HA 0.782 5.102 4.320 0.001 0.000 0.320 361 A C -0.442 176.942 177.584 -0.332 0.000 1.138 361 A CA -0.552 51.318 52.037 -0.279 0.000 0.790 361 A CB 0.886 19.781 19.000 -0.175 0.000 1.206 361 A HN 0.692 nan 8.150 nan 0.000 0.470 362 L N 2.811 123.893 121.223 -0.235 0.000 2.307 362 L HA 0.645 4.986 4.340 0.001 0.000 0.284 362 L C 1.036 177.820 176.870 -0.144 0.000 1.023 362 L CA -0.562 54.145 54.840 -0.221 0.000 0.810 362 L CB 1.599 43.543 42.059 -0.192 0.000 1.231 362 L HN 0.804 nan 8.230 nan 0.000 0.423 363 G N 1.332 110.026 108.800 -0.176 0.000 2.535 363 G HA2 0.387 4.347 3.960 0.001 0.000 0.282 363 G HA3 0.387 4.347 3.960 0.001 0.000 0.282 363 G C -0.370 174.459 174.900 -0.119 0.000 1.350 363 G CA -0.426 44.579 45.100 -0.157 0.000 1.039 363 G HN 0.476 nan 8.290 nan 0.000 0.509 364 T N 0.797 115.284 114.554 -0.111 0.000 2.832 364 T HA 0.283 4.634 4.350 0.001 0.000 0.296 364 T C 0.670 175.300 174.700 -0.116 0.000 0.968 364 T CA 0.070 62.119 62.100 -0.085 0.000 1.107 364 T CB 0.635 69.463 68.868 -0.066 0.000 0.916 364 T HN 0.238 nan 8.240 nan 0.000 0.517 365 I N 3.669 124.166 120.570 -0.122 0.000 2.556 365 I HA 0.247 4.418 4.170 0.001 0.000 0.284 365 I C 0.549 176.600 176.117 -0.110 0.000 1.114 365 I CA 0.159 61.367 61.300 -0.153 0.000 1.418 365 I CB 0.320 38.173 38.000 -0.244 0.000 1.394 365 I HN 0.483 nan 8.210 nan 0.000 0.552 366 K N 5.799 126.135 120.400 -0.107 0.000 2.565 366 K HA 0.592 4.913 4.320 0.001 0.000 0.251 366 K C -1.290 175.262 176.600 -0.080 0.000 0.956 366 K CA -0.710 55.526 56.287 -0.085 0.000 0.809 366 K CB 1.779 34.224 32.500 -0.091 0.000 1.267 366 K HN 0.640 nan 8.250 nan 0.000 0.438 367 A N 5.600 128.382 122.820 -0.064 0.000 2.484 367 A HA 0.355 4.675 4.320 0.001 0.000 0.268 367 A C -0.589 176.956 177.584 -0.066 0.000 1.114 367 A CA -0.012 51.989 52.037 -0.060 0.000 0.780 367 A CB -0.318 18.654 19.000 -0.047 0.000 1.061 367 A HN 0.646 nan 8.150 nan 0.000 0.505 368 L N 3.968 125.146 121.223 -0.075 0.000 2.370 368 L HA 0.437 4.777 4.340 0.001 0.000 0.266 368 L C -2.448 174.364 176.870 -0.096 0.000 1.002 368 L CA -2.375 52.416 54.840 -0.083 0.000 0.818 368 L CB 2.597 44.604 42.059 -0.086 0.000 1.325 368 L HN 0.380 nan 8.230 nan 0.000 0.418 369 P HA 0.215 nan 4.420 nan 0.000 0.270 369 P C -1.029 176.140 177.300 -0.218 0.000 1.242 369 P CA -0.145 62.862 63.100 -0.156 0.000 0.768 369 P CB 0.499 32.100 31.700 -0.165 0.000 0.820 370 R N 2.413 122.784 120.500 -0.215 0.000 2.888 370 R HA 0.514 4.854 4.340 0.001 0.000 0.266 370 R C -0.463 175.688 176.300 -0.249 0.000 1.020 370 R CA -0.933 55.021 56.100 -0.244 0.000 0.963 370 R CB 0.886 31.122 30.300 -0.106 0.000 1.197 370 R HN 0.271 nan 8.270 nan 0.000 0.481 371 F N 1.906 121.851 119.950 -0.008 0.000 2.427 371 F HA 0.157 4.684 4.527 0.001 0.000 0.352 371 F C 1.305 177.101 175.800 -0.007 0.000 1.100 371 F CA -0.550 57.447 58.000 -0.006 0.000 1.191 371 F CB 0.457 39.455 39.000 -0.003 0.000 1.128 371 F HN 0.471 nan 8.300 nan 0.000 0.533 372 N N 1.230 120.055 118.700 0.208 0.000 2.418 372 N HA 0.106 4.847 4.740 0.001 0.000 0.283 372 N C 0.601 176.168 175.510 0.094 0.000 1.267 372 N CA -0.422 52.697 53.050 0.114 0.000 0.975 372 N CB 0.140 38.670 38.487 0.072 0.000 1.167 372 N HN 0.608 nan 8.380 nan 0.000 0.581 373 E N -0.458 119.774 120.200 0.053 0.000 2.118 373 E HA -0.167 4.183 4.350 0.001 0.000 0.195 373 E C 1.013 177.622 176.600 0.014 0.000 0.992 373 E CA 1.251 57.669 56.400 0.029 0.000 0.804 373 E CB -0.139 29.575 29.700 0.024 0.000 0.741 373 E HN 0.553 nan 8.360 nan 0.000 0.458 374 K N -0.615 119.799 120.400 0.024 0.000 2.504 374 K HA 0.010 4.330 4.320 0.001 0.000 0.195 374 K C 1.113 177.713 176.600 -0.001 0.000 1.036 374 K CA 0.535 56.830 56.287 0.013 0.000 0.984 374 K CB 0.262 32.776 32.500 0.022 0.000 0.788 374 K HN 0.245 nan 8.250 nan 0.000 0.488 375 G N 1.826 110.628 108.800 0.004 0.000 2.136 375 G HA2 -0.272 3.689 3.960 0.001 0.000 0.242 375 G HA3 -0.272 3.689 3.960 0.001 0.000 0.242 375 G C -0.550 174.417 174.900 0.112 0.000 0.989 375 G CA -0.077 44.983 45.100 -0.067 0.000 0.682 375 G HN 0.398 nan 8.290 nan 0.000 0.522 376 E N -0.523 119.790 120.200 0.188 0.000 2.242 376 E HA 0.537 4.888 4.350 0.001 0.000 0.275 376 E C 0.198 176.953 176.600 0.258 0.000 1.002 376 E CA -0.931 55.593 56.400 0.206 0.000 0.841 376 E CB 2.272 32.032 29.700 0.101 0.000 1.109 376 E HN 0.069 nan 8.360 nan 0.000 0.394 377 V N 2.885 122.897 119.914 0.164 0.000 2.488 377 V HA 0.146 4.267 4.120 0.001 0.000 0.277 377 V C 0.279 176.360 176.094 -0.021 0.000 1.046 377 V CA -0.271 62.017 62.300 -0.021 0.000 0.986 377 V CB -0.262 31.519 31.823 -0.069 0.000 0.989 377 V HN 0.883 nan 8.190 nan 0.000 0.475 378 C N 3.255 122.524 119.300 -0.052 0.000 3.318 378 C HA 0.650 5.111 4.460 0.001 0.000 0.329 378 C C -0.381 174.575 174.990 -0.056 0.000 1.449 378 C CA -1.510 57.487 59.018 -0.036 0.000 1.397 378 C CB 1.757 29.493 27.740 -0.008 0.000 1.810 378 C HN 0.778 nan 8.230 nan 0.000 0.449 379 K N 1.262 121.636 120.400 -0.042 0.000 2.284 379 K HA 0.592 4.912 4.320 0.001 0.000 0.287 379 K C -0.277 176.297 176.600 -0.044 0.000 1.081 379 K CA 0.185 56.444 56.287 -0.046 0.000 0.910 379 K CB 0.548 33.028 32.500 -0.034 0.000 1.088 379 K HN 0.968 nan 8.250 nan 0.000 0.478 380 A N 4.588 127.374 122.820 -0.056 0.000 2.318 380 A HA 0.274 4.594 4.320 0.001 0.000 0.317 380 A C -0.819 176.727 177.584 -0.062 0.000 1.159 380 A CA -0.838 51.166 52.037 -0.054 0.000 0.799 380 A CB 1.093 20.059 19.000 -0.057 0.000 1.194 380 A HN 0.643 nan 8.150 nan 0.000 0.479 381 Q N 2.475 122.237 119.800 -0.062 0.000 2.369 381 Q HA 0.234 4.575 4.340 0.001 0.000 0.247 381 Q C -0.460 175.483 176.000 -0.095 0.000 1.083 381 Q CA 0.129 55.886 55.803 -0.078 0.000 0.905 381 Q CB 0.613 29.305 28.738 -0.076 0.000 1.305 381 Q HN 0.543 nan 8.270 nan 0.000 0.465 382 I N 2.943 123.453 120.570 -0.100 0.000 2.359 382 I HA 0.391 4.562 4.170 0.001 0.000 0.294 382 I C 0.186 176.223 176.117 -0.135 0.000 0.987 382 I CA -0.543 60.694 61.300 -0.106 0.000 1.225 382 I CB 1.221 39.162 38.000 -0.098 0.000 1.366 382 I HN 0.492 nan 8.210 nan 0.000 0.466 383 M N 6.034 125.550 119.600 -0.140 0.000 2.383 383 M HA 0.416 4.897 4.480 0.001 0.000 0.325 383 M C -0.939 175.256 176.300 -0.175 0.000 1.092 383 M CA -0.515 54.685 55.300 -0.167 0.000 0.961 383 M CB 1.796 34.293 32.600 -0.171 0.000 1.672 383 M HN 0.498 nan 8.290 nan 0.000 0.438 384 N N 1.856 120.401 118.700 -0.257 0.000 2.524 384 N HA 0.544 5.285 4.740 0.001 0.000 0.283 384 N C -1.369 174.007 175.510 -0.224 0.000 1.142 384 N CA -0.598 52.267 53.050 -0.308 0.000 0.984 384 N CB 2.170 40.202 38.487 -0.758 0.000 1.155 384 N HN 0.369 nan 8.380 nan 0.000 0.467 385 V N 0.608 120.439 119.914 -0.137 0.000 2.709 385 V HA 0.616 4.737 4.120 0.001 0.000 0.308 385 V C -1.141 174.794 176.094 -0.265 0.000 1.062 385 V CA -0.352 61.769 62.300 -0.299 0.000 0.901 385 V CB 1.875 33.481 31.823 -0.361 0.000 1.003 385 V HN 0.699 nan 8.190 nan 0.000 0.425 386 S N 5.991 121.449 115.700 -0.403 0.000 2.552 386 S HA 0.629 5.100 4.470 0.001 0.000 0.314 386 S C -1.418 172.956 174.600 -0.377 0.000 1.099 386 S CA -0.379 57.670 58.200 -0.252 0.000 1.070 386 S CB 1.058 64.196 63.200 -0.102 0.000 0.998 386 S HN 0.730 nan 8.310 nan 0.000 0.474 387 W N 1.577 122.887 121.300 0.017 0.000 2.606 387 W HA 0.611 5.272 4.660 0.001 0.000 0.332 387 W C 0.054 176.560 176.519 -0.022 0.000 1.052 387 W CA -0.598 56.754 57.345 0.011 0.000 1.223 387 W CB 1.428 30.955 29.460 0.112 0.000 1.383 387 W HN 0.413 nan 8.180 nan 0.000 0.524 388 S N 1.677 117.497 115.700 0.201 0.000 2.513 388 S HA 0.901 5.371 4.470 0.001 0.000 0.299 388 S C -0.643 173.997 174.600 0.067 0.000 1.087 388 S CA -0.793 57.476 58.200 0.116 0.000 1.012 388 S CB 1.692 64.982 63.200 0.149 0.000 1.044 388 S HN 0.564 nan 8.310 nan 0.000 0.485 389 A N 1.266 124.123 122.820 0.062 0.000 2.556 389 A HA 0.672 4.992 4.320 0.001 0.000 0.294 389 A C -1.375 176.185 177.584 -0.040 0.000 1.091 389 A CA -0.732 51.303 52.037 -0.003 0.000 0.704 389 A CB 1.099 20.125 19.000 0.043 0.000 1.300 389 A HN 0.649 nan 8.150 nan 0.000 0.406 390 D N 0.367 120.713 120.400 -0.089 0.000 2.359 390 D HA 0.091 4.732 4.640 0.001 0.000 0.250 390 D C 0.558 176.886 176.300 0.048 0.000 1.264 390 D CA 0.250 54.210 54.000 -0.067 0.000 0.911 390 D CB 0.254 40.997 40.800 -0.095 0.000 1.056 390 D HN 0.561 nan 8.370 nan 0.000 0.499 391 H N 4.127 123.192 119.070 -0.008 0.000 2.563 391 H HA 0.093 4.650 4.556 0.001 0.000 0.272 391 H C 1.481 176.782 175.328 -0.045 0.000 1.005 391 H CA 0.698 56.734 56.048 -0.020 0.000 1.171 391 H CB 0.285 30.081 29.762 0.057 0.000 1.351 391 H HN 0.433 nan 8.280 nan 0.000 0.602 392 R N -0.389 120.142 120.500 0.051 0.000 2.092 392 R HA -0.040 4.301 4.340 0.001 0.000 0.231 392 R C 1.696 177.980 176.300 -0.027 0.000 1.119 392 R CA 1.860 57.947 56.100 -0.022 0.000 0.970 392 R CB 0.159 30.448 30.300 -0.019 0.000 0.864 392 R HN 0.470 nan 8.270 nan 0.000 0.440 393 I N -3.751 116.812 120.570 -0.013 0.000 4.526 393 I HA 0.290 4.461 4.170 0.001 0.000 0.330 393 I C 0.111 176.214 176.117 -0.023 0.000 1.323 393 I CA -0.251 61.033 61.300 -0.027 0.000 1.218 393 I CB 0.793 38.761 38.000 -0.053 0.000 1.233 393 I HN -0.185 nan 8.210 nan 0.000 0.430 394 I N 3.775 124.338 120.570 -0.012 0.000 2.362 394 I HA 0.305 4.476 4.170 0.001 0.000 0.289 394 I C -0.934 175.137 176.117 -0.076 0.000 0.994 394 I CA -0.719 60.547 61.300 -0.058 0.000 1.158 394 I CB 1.415 39.361 38.000 -0.090 0.000 1.315 394 I HN 0.164 nan 8.210 nan 0.000 0.451 395 D N 4.346 124.668 120.400 -0.131 0.000 2.388 395 D HA 0.253 4.894 4.640 0.001 0.000 0.254 395 D C 1.214 177.210 176.300 -0.507 0.000 1.111 395 D CA -0.618 53.242 54.000 -0.234 0.000 0.993 395 D CB 1.006 41.739 40.800 -0.112 0.000 1.118 395 D HN 0.541 nan 8.370 nan 0.000 0.502 396 G N -0.383 107.983 108.800 -0.722 0.000 2.433 396 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 396 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 396 G C 1.500 176.205 174.900 -0.326 0.000 1.186 396 G CA 1.464 46.141 45.100 -0.705 0.000 0.779 396 G HN 0.675 nan 8.290 nan 0.000 0.543 397 A N 0.345 123.033 122.820 -0.220 0.000 1.903 397 A HA -0.143 4.178 4.320 0.001 0.000 0.219 397 A C 2.533 179.980 177.584 -0.227 0.000 1.191 397 A CA 2.780 54.720 52.037 -0.161 0.000 0.638 397 A CB -1.183 17.766 19.000 -0.085 0.000 0.823 397 A HN 0.337 nan 8.150 nan 0.000 0.451 398 T N -0.599 113.816 114.554 -0.233 0.000 2.746 398 T HA -0.110 4.241 4.350 0.001 0.000 0.267 398 T C 1.859 176.287 174.700 -0.454 0.000 1.039 398 T CA 1.562 63.492 62.100 -0.283 0.000 1.142 398 T CB -0.440 68.326 68.868 -0.170 0.000 0.866 398 T HN 0.175 nan 8.240 nan 0.000 0.444 399 V N 1.091 120.764 119.914 -0.401 0.000 2.358 399 V HA -0.147 3.974 4.120 0.001 0.000 0.246 399 V C 2.713 178.440 176.094 -0.612 0.000 1.047 399 V CA 1.806 63.843 62.300 -0.438 0.000 1.035 399 V CB -0.731 30.939 31.823 -0.255 0.000 0.658 399 V HN 0.476 nan 8.190 nan 0.000 0.452 400 S N -0.346 114.923 115.700 -0.719 0.000 2.353 400 S HA -0.235 4.235 4.470 0.001 0.000 0.222 400 S C 2.199 176.575 174.600 -0.374 0.000 1.035 400 S CA 1.778 59.524 58.200 -0.757 0.000 1.025 400 S CB -0.224 62.712 63.200 -0.440 0.000 0.902 400 S HN 0.546 nan 8.310 nan 0.000 0.440 401 R N -0.683 119.585 120.500 -0.387 0.000 2.096 401 R HA -0.060 4.281 4.340 0.001 0.000 0.235 401 R C 2.153 178.158 176.300 -0.492 0.000 1.127 401 R CA 1.690 57.579 56.100 -0.352 0.000 0.968 401 R CB -0.539 29.555 30.300 -0.343 0.000 0.861 401 R HN 0.588 nan 8.270 nan 0.000 0.440 402 F N 0.894 120.257 119.950 -0.979 0.000 2.134 402 F HA -0.184 4.344 4.527 0.001 0.000 0.299 402 F C 2.480 178.104 175.800 -0.293 0.000 1.097 402 F CA 1.673 59.231 58.000 -0.736 0.000 1.264 402 F CB -0.442 38.083 39.000 -0.791 0.000 1.001 402 F HN -0.122 nan 8.300 nan 0.000 0.479 403 S N 0.476 115.929 115.700 -0.411 0.000 2.355 403 S HA -0.192 4.279 4.470 0.001 0.000 0.222 403 S C 1.907 176.561 174.600 0.091 0.000 1.031 403 S CA 1.619 59.739 58.200 -0.132 0.000 0.993 403 S CB -0.568 62.790 63.200 0.264 0.000 0.859 403 S HN 0.524 nan 8.310 nan 0.000 0.453 404 N N 1.559 120.279 118.700 0.033 0.000 2.094 404 N HA -0.102 4.639 4.740 0.001 0.000 0.191 404 N C 1.610 177.105 175.510 -0.025 0.000 1.023 404 N CA 1.291 54.367 53.050 0.044 0.000 0.857 404 N CB -0.827 37.679 38.487 0.032 0.000 1.013 404 N HN 0.378 nan 8.380 nan 0.000 0.426 405 L N -0.424 120.752 121.223 -0.079 0.000 2.027 405 L HA -0.036 4.305 4.340 0.001 0.000 0.206 405 L C 2.139 178.870 176.870 -0.231 0.000 1.074 405 L CA 1.401 56.140 54.840 -0.169 0.000 0.745 405 L CB -0.875 41.171 42.059 -0.021 0.000 0.898 405 L HN 0.288 nan 8.230 nan 0.000 0.433 406 W N 0.906 122.009 121.300 -0.327 0.000 2.338 406 W HA -0.251 4.410 4.660 0.001 0.000 0.304 406 W C 2.633 179.160 176.519 0.014 0.000 1.212 406 W CA 2.515 59.772 57.345 -0.147 0.000 1.264 406 W CB -0.172 29.079 29.460 -0.348 0.000 1.142 406 W HN 0.103 nan 8.180 nan 0.000 0.512 407 K N 0.188 120.626 120.400 0.064 0.000 2.057 407 K HA -0.179 4.142 4.320 0.001 0.000 0.206 407 K C 2.322 178.824 176.600 -0.163 0.000 1.050 407 K CA 1.874 58.118 56.287 -0.071 0.000 0.935 407 K CB -0.507 32.068 32.500 0.125 0.000 0.715 407 K HN 0.287 nan 8.250 nan 0.000 0.439 408 S N -0.350 115.249 115.700 -0.168 0.000 2.402 408 S HA -0.142 4.329 4.470 0.001 0.000 0.229 408 S C 1.904 176.349 174.600 -0.258 0.000 1.021 408 S CA 0.628 58.679 58.200 -0.248 0.000 0.974 408 S CB -0.558 62.528 63.200 -0.190 0.000 0.800 408 S HN 0.271 nan 8.310 nan 0.000 0.484 409 Y N 1.969 122.201 120.300 -0.114 0.000 2.274 409 Y HA 0.127 4.678 4.550 0.001 0.000 0.290 409 Y C 2.192 178.003 175.900 -0.148 0.000 1.145 409 Y CA 0.242 58.297 58.100 -0.075 0.000 1.203 409 Y CB -0.630 37.823 38.460 -0.011 0.000 0.984 409 Y HN 0.279 nan 8.280 nan 0.000 0.533 410 L N -0.986 120.178 121.223 -0.098 0.000 2.202 410 L HA -0.066 4.275 4.340 0.001 0.000 0.205 410 L C 2.132 178.916 176.870 -0.144 0.000 1.083 410 L CA 0.820 55.573 54.840 -0.145 0.000 0.790 410 L CB -0.414 41.459 42.059 -0.309 0.000 0.942 410 L HN 0.100 nan 8.230 nan 0.000 0.452 411 E N 0.561 120.650 120.200 -0.185 0.000 2.150 411 E HA -0.084 4.267 4.350 0.001 0.000 0.193 411 E C 0.132 176.599 176.600 -0.223 0.000 0.985 411 E CA 0.727 57.017 56.400 -0.184 0.000 0.814 411 E CB 0.095 29.686 29.700 -0.182 0.000 0.752 411 E HN 0.484 nan 8.360 nan 0.000 0.466 412 N N 0.587 119.091 118.700 -0.326 0.000 2.790 412 N HA 0.125 4.865 4.740 0.001 0.000 0.256 412 N C -2.408 173.008 175.510 -0.157 0.000 1.409 412 N CA -0.978 51.826 53.050 -0.410 0.000 0.799 412 N CB 1.489 39.236 38.487 -1.233 0.000 1.170 412 N HN -0.055 nan 8.380 nan 0.000 0.507 413 P HA -0.134 nan 4.420 nan 0.000 0.217 413 P C 1.335 178.728 177.300 0.155 0.000 1.148 413 P CA 1.021 64.160 63.100 0.066 0.000 0.828 413 P CB 0.400 32.112 31.700 0.019 0.000 0.783 414 A N -1.643 121.287 122.820 0.183 0.000 2.067 414 A HA -0.149 4.172 4.320 0.001 0.000 0.219 414 A C 1.718 179.520 177.584 0.363 0.000 1.158 414 A CA 0.922 53.098 52.037 0.232 0.000 0.661 414 A CB -1.612 17.514 19.000 0.211 0.000 0.801 414 A HN 0.037 nan 8.150 nan 0.000 0.452 415 F N -0.107 119.921 119.950 0.129 0.000 2.202 415 F HA -0.177 4.351 4.527 0.001 0.000 0.301 415 F C 2.368 178.289 175.800 0.202 0.000 1.082 415 F CA 1.023 59.140 58.000 0.195 0.000 1.313 415 F CB -0.741 38.427 39.000 0.280 0.000 1.024 415 F HN 0.189 nan 8.300 nan 0.000 0.495 416 M N -1.100 118.681 119.600 0.302 0.000 2.229 416 M HA -0.203 4.278 4.480 0.001 0.000 0.264 416 M C 2.308 178.625 176.300 0.030 0.000 1.063 416 M CA 1.168 56.464 55.300 -0.008 0.000 1.114 416 M CB -0.592 31.952 32.600 -0.093 0.000 1.387 416 M HN 0.160 nan 8.290 nan 0.000 0.420 417 L N 0.301 121.574 121.223 0.085 0.000 1.963 417 L HA -0.322 4.018 4.340 0.001 0.000 0.220 417 L C 2.494 179.389 176.870 0.042 0.000 1.076 417 L CA 1.523 56.399 54.840 0.060 0.000 0.772 417 L CB -0.764 41.337 42.059 0.071 0.000 0.892 417 L HN 0.365 nan 8.230 nan 0.000 0.435 418 L N -0.327 120.927 121.223 0.051 0.000 2.095 418 L HA -0.384 3.957 4.340 0.001 0.000 0.229 418 L C 1.619 178.504 176.870 0.025 0.000 1.097 418 L CA 2.082 56.939 54.840 0.028 0.000 0.813 418 L CB -0.481 41.589 42.059 0.019 0.000 0.907 418 L HN 0.510 nan 8.230 nan 0.000 0.445 419 D N -0.919 119.500 120.400 0.031 0.000 2.398 419 D HA 0.214 4.855 4.640 0.001 0.000 0.210 419 D C 0.582 176.888 176.300 0.010 0.000 1.094 419 D CA 0.013 54.027 54.000 0.023 0.000 0.839 419 D CB 0.466 41.292 40.800 0.043 0.000 0.963 419 D HN 0.257 nan 8.370 nan 0.000 0.506 420 L N 0.988 122.213 121.223 0.003 0.000 2.418 420 L HA 0.281 4.621 4.340 0.001 0.000 0.265 420 L C 0.792 177.665 176.870 0.004 0.000 1.143 420 L CA -0.058 54.782 54.840 -0.000 0.000 0.809 420 L CB 0.936 42.993 42.059 -0.004 0.000 1.124 420 L HN -0.331 nan 8.230 nan 0.000 0.456 421 K N 0.000 120.402 120.400 0.003 0.000 2.780 421 K HA 0.000 4.321 4.320 0.001 0.000 0.191 421 K CA 0.000 56.289 56.287 0.003 0.000 0.838 421 K CB 0.000 32.501 32.500 0.002 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543