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 2ihw_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 0.719 121.116 120.400 -0.004 0.000 2.495 189 K HA 0.547 4.868 4.320 0.001 0.000 0.268 189 K C -1.980 174.617 176.600 -0.005 0.000 1.008 189 K CA -0.894 55.391 56.287 -0.005 0.000 0.882 189 K CB 1.438 33.936 32.500 -0.004 0.000 1.443 189 K HN -0.128 nan 8.250 nan 0.000 0.447 190 D N 1.707 122.104 120.400 -0.006 0.000 2.348 190 D HA 0.115 4.756 4.640 0.001 0.000 0.253 190 D C -0.066 176.230 176.300 -0.007 0.000 1.161 190 D CA 0.116 54.112 54.000 -0.007 0.000 0.876 190 D CB 0.750 41.546 40.800 -0.007 0.000 1.160 190 D HN 0.290 nan 8.370 nan 0.000 0.459 191 R N 1.555 122.051 120.500 -0.008 0.000 2.346 191 R HA 0.434 4.775 4.340 0.001 0.000 0.311 191 R C -0.845 175.449 176.300 -0.009 0.000 0.983 191 R CA -0.398 55.697 56.100 -0.008 0.000 0.880 191 R CB 0.784 31.079 30.300 -0.009 0.000 1.100 191 R HN 0.249 nan 8.270 nan 0.000 0.453 192 T N 3.297 117.846 114.554 -0.008 0.000 2.859 192 T HA 0.356 4.707 4.350 0.001 0.000 0.281 192 T C -0.923 173.772 174.700 -0.008 0.000 1.005 192 T CA -0.524 61.571 62.100 -0.008 0.000 1.025 192 T CB 1.573 70.437 68.868 -0.007 0.000 0.977 192 T HN 0.624 nan 8.240 nan 0.000 0.458 193 E N 1.368 121.562 120.200 -0.010 0.000 2.390 193 E HA 0.518 4.869 4.350 0.001 0.000 0.277 193 E C -2.582 174.014 176.600 -0.007 0.000 0.939 193 E CA -1.780 54.614 56.400 -0.009 0.000 0.769 193 E CB 1.561 31.251 29.700 -0.017 0.000 1.251 193 E HN 0.369 nan 8.360 nan 0.000 0.450 194 P HA 0.218 nan 4.420 nan 0.000 0.290 194 P C -1.012 176.295 177.300 0.011 0.000 1.276 194 P CA -0.599 62.505 63.100 0.007 0.000 0.808 194 P CB 0.867 32.576 31.700 0.015 0.000 0.966 195 V N 4.056 123.978 119.914 0.013 0.000 2.409 195 V HA 0.067 4.188 4.120 0.001 0.000 0.270 195 V C 0.806 176.939 176.094 0.066 0.000 1.019 195 V CA 0.621 62.939 62.300 0.031 0.000 1.066 195 V CB -1.024 30.815 31.823 0.026 0.000 1.021 195 V HN 0.508 nan 8.190 nan 0.000 0.476 196 K N 2.722 123.193 120.400 0.118 0.000 2.433 196 K HA 0.693 5.014 4.320 0.001 0.000 0.252 196 K C 0.909 177.613 176.600 0.172 0.000 1.015 196 K CA -0.044 56.312 56.287 0.116 0.000 0.860 196 K CB 2.283 34.837 32.500 0.089 0.000 1.359 196 K HN 0.677 nan 8.250 nan 0.000 0.452 197 G N 1.610 110.473 108.800 0.104 0.000 2.629 197 G HA2 -0.394 3.567 3.960 0.001 0.000 0.313 197 G HA3 -0.394 3.567 3.960 0.001 0.000 0.313 197 G C 0.584 175.523 174.900 0.065 0.000 1.217 197 G CA 0.993 46.150 45.100 0.096 0.000 0.994 197 G HN 0.599 nan 8.290 nan 0.000 0.549 198 F N 1.615 121.475 119.950 -0.149 0.000 2.367 198 F HA 0.167 4.694 4.527 0.001 0.000 0.298 198 F C 2.718 178.393 175.800 -0.208 0.000 1.094 198 F CA 2.011 59.883 58.000 -0.212 0.000 1.409 198 F CB -0.182 38.637 39.000 -0.301 0.000 1.064 198 F HN 0.491 nan 8.300 nan 0.000 0.528 199 H N -0.640 118.505 119.070 0.125 0.000 2.518 199 H HA -0.086 4.471 4.556 0.001 0.000 0.289 199 H C 2.037 177.344 175.328 -0.035 0.000 1.051 199 H CA 1.100 57.184 56.048 0.060 0.000 1.280 199 H CB -0.172 29.631 29.762 0.068 0.000 1.380 199 H HN 0.186 nan 8.280 nan 0.000 0.566 200 K N 0.420 120.815 120.400 -0.009 0.000 2.097 200 K HA -0.070 4.251 4.320 0.001 0.000 0.206 200 K C 2.442 178.974 176.600 -0.114 0.000 1.049 200 K CA 0.870 57.126 56.287 -0.051 0.000 0.933 200 K CB -0.074 32.393 32.500 -0.055 0.000 0.717 200 K HN 0.317 nan 8.250 nan 0.000 0.442 201 A N 1.500 124.171 122.820 -0.248 0.000 1.902 201 A HA -0.191 4.130 4.320 0.001 0.000 0.217 201 A C 2.116 179.613 177.584 -0.144 0.000 1.181 201 A CA 1.449 53.324 52.037 -0.270 0.000 0.623 201 A CB -0.429 18.250 19.000 -0.535 0.000 0.818 201 A HN 0.266 nan 8.150 nan 0.000 0.443 202 M N -0.288 119.257 119.600 -0.092 0.000 2.117 202 M HA -0.144 4.336 4.480 0.001 0.000 0.262 202 M C 1.978 178.273 176.300 -0.008 0.000 1.065 202 M CA 1.834 57.127 55.300 -0.012 0.000 1.114 202 M CB -0.274 32.357 32.600 0.051 0.000 1.361 202 M HN 0.258 nan 8.290 nan 0.000 0.408 203 V N 0.724 120.634 119.914 -0.007 0.000 2.231 203 V HA -0.354 3.766 4.120 0.001 0.000 0.248 203 V C 2.187 178.271 176.094 -0.016 0.000 1.054 203 V CA 2.195 64.492 62.300 -0.006 0.000 1.015 203 V CB -0.969 30.852 31.823 -0.003 0.000 0.638 203 V HN 0.481 nan 8.190 nan 0.000 0.444 204 K N -0.179 120.203 120.400 -0.031 0.000 2.015 204 K HA -0.228 4.092 4.320 0.001 0.000 0.216 204 K C 2.284 178.870 176.600 -0.022 0.000 1.052 204 K CA 2.307 58.575 56.287 -0.031 0.000 0.937 204 K CB -0.648 31.823 32.500 -0.049 0.000 0.719 204 K HN 0.510 nan 8.250 nan 0.000 0.446 205 T N 1.120 115.659 114.554 -0.026 0.000 2.684 205 T HA -0.149 4.201 4.350 0.001 0.000 0.267 205 T C 1.753 176.455 174.700 0.003 0.000 1.036 205 T CA 1.396 63.489 62.100 -0.012 0.000 1.148 205 T CB -0.039 68.822 68.868 -0.012 0.000 0.863 205 T HN 0.141 nan 8.240 nan 0.000 0.436 206 M N 1.115 120.717 119.600 0.002 0.000 2.388 206 M HA 0.122 4.603 4.480 0.001 0.000 0.265 206 M C 2.475 178.778 176.300 0.005 0.000 1.088 206 M CA 0.795 56.100 55.300 0.008 0.000 1.134 206 M CB -0.977 31.625 32.600 0.003 0.000 1.384 206 M HN 0.161 nan 8.290 nan 0.000 0.447 207 S N 1.313 117.014 115.700 0.001 0.000 2.383 207 S HA -0.002 4.469 4.470 0.001 0.000 0.227 207 S C 2.104 176.709 174.600 0.009 0.000 1.026 207 S CA 1.136 59.337 58.200 0.001 0.000 0.981 207 S CB -0.325 62.873 63.200 -0.003 0.000 0.818 207 S HN 0.551 nan 8.310 nan 0.000 0.472 208 A N 1.480 124.306 122.820 0.010 0.000 2.015 208 A HA 0.239 4.559 4.320 0.001 0.000 0.219 208 A C 2.255 179.859 177.584 0.034 0.000 1.163 208 A CA 1.376 53.421 52.037 0.014 0.000 0.646 208 A CB -0.794 18.211 19.000 0.007 0.000 0.806 208 A HN 0.510 nan 8.150 nan 0.000 0.448 209 A N -0.299 122.549 122.820 0.047 0.000 2.066 209 A HA 0.121 4.441 4.320 0.001 0.000 0.218 209 A C 1.942 179.601 177.584 0.126 0.000 1.157 209 A CA 0.989 53.086 52.037 0.100 0.000 0.670 209 A CB -0.519 18.547 19.000 0.110 0.000 0.804 209 A HN 0.470 nan 8.150 nan 0.000 0.453 210 L N -0.404 120.854 121.223 0.058 0.000 2.265 210 L HA -0.160 4.181 4.340 0.001 0.000 0.215 210 L C 1.903 178.809 176.870 0.060 0.000 1.117 210 L CA 0.959 55.825 54.840 0.043 0.000 0.782 210 L CB -0.336 41.731 42.059 0.013 0.000 0.914 210 L HN 0.224 nan 8.230 nan 0.000 0.441 211 K N 0.543 120.977 120.400 0.056 0.000 2.555 211 K HA 0.098 4.419 4.320 0.001 0.000 0.193 211 K C 0.431 177.069 176.600 0.064 0.000 1.032 211 K CA 0.652 56.967 56.287 0.048 0.000 1.004 211 K CB -0.052 32.466 32.500 0.030 0.000 0.804 211 K HN 0.345 nan 8.250 nan 0.000 0.496 212 I N 2.729 123.365 120.570 0.110 0.000 2.354 212 I HA 0.156 4.326 4.170 0.001 0.000 0.286 212 I C -2.467 173.769 176.117 0.198 0.000 1.007 212 I CA -2.568 58.788 61.300 0.093 0.000 1.167 212 I CB 1.576 39.582 38.000 0.009 0.000 1.320 212 I HN -0.301 nan 8.210 nan 0.000 0.458 213 P HA 0.061 nan 4.420 nan 0.000 0.263 213 P C -0.893 176.556 177.300 0.249 0.000 1.247 213 P CA 0.004 63.216 63.100 0.187 0.000 0.876 213 P CB -0.107 31.666 31.700 0.121 0.000 0.928 214 H N 2.593 121.723 119.070 0.101 0.000 2.767 214 H HA 0.271 4.827 4.556 0.001 0.000 0.316 214 H C -0.354 175.092 175.328 0.197 0.000 1.059 214 H CA 0.003 56.125 56.048 0.124 0.000 1.461 214 H CB -0.095 29.703 29.762 0.061 0.000 1.475 214 H HN 0.294 nan 8.280 nan 0.000 0.531 215 F N 2.403 122.472 119.950 0.199 0.000 2.408 215 F HA 0.516 5.043 4.527 0.001 0.000 0.344 215 F C 0.510 176.427 175.800 0.194 0.000 1.112 215 F CA -0.787 57.342 58.000 0.216 0.000 1.096 215 F CB 1.096 40.286 39.000 0.316 0.000 1.129 215 F HN 0.544 nan 8.300 nan 0.000 0.486 216 G N 5.238 113.644 108.800 -0.656 0.000 2.368 216 G HA2 0.421 4.381 3.960 0.001 0.000 0.320 216 G HA3 0.421 4.381 3.960 0.001 0.000 0.320 216 G C -2.405 172.195 174.900 -0.499 0.000 1.158 216 G CA -0.463 44.405 45.100 -0.385 0.000 0.912 216 G HN 0.715 nan 8.290 nan 0.000 0.456 217 Y N 2.151 122.325 120.300 -0.210 0.000 2.354 217 Y HA 0.544 5.095 4.550 0.001 0.000 0.330 217 Y C -0.389 175.578 175.900 0.112 0.000 1.011 217 Y CA -1.249 56.826 58.100 -0.040 0.000 1.099 217 Y CB 1.086 39.648 38.460 0.170 0.000 1.179 217 Y HN 0.665 nan 8.280 nan 0.000 0.442 218 C N 4.554 123.612 119.300 -0.404 0.000 2.595 218 C HA 0.808 5.269 4.460 0.001 0.000 0.338 218 C C -0.700 174.118 174.990 -0.287 0.000 1.219 218 C CA -0.486 58.405 59.018 -0.212 0.000 1.811 218 C CB 1.714 29.392 27.740 -0.104 0.000 2.313 218 C HN 0.912 nan 8.230 nan 0.000 0.499 219 D N -0.688 119.730 120.400 0.030 0.000 2.692 219 D HA 0.387 5.027 4.640 0.001 0.000 0.303 219 D C -1.602 174.773 176.300 0.125 0.000 1.278 219 D CA -0.312 53.725 54.000 0.063 0.000 0.852 219 D CB 1.664 42.514 40.800 0.083 0.000 1.375 219 D HN 0.819 nan 8.370 nan 0.000 0.453 220 E N 0.058 120.308 120.200 0.084 0.000 2.212 220 E HA 0.627 4.978 4.350 0.001 0.000 0.268 220 E C -1.280 175.335 176.600 0.026 0.000 0.902 220 E CA -0.843 55.568 56.400 0.018 0.000 0.779 220 E CB 2.041 31.742 29.700 0.002 0.000 1.172 220 E HN 0.054 nan 8.360 nan 0.000 0.409 221 V N 2.495 122.404 119.914 -0.008 0.000 2.540 221 V HA 0.181 4.302 4.120 0.001 0.000 0.302 221 V C -0.746 175.314 176.094 -0.056 0.000 1.035 221 V CA -0.879 61.410 62.300 -0.019 0.000 0.873 221 V CB 1.738 33.547 31.823 -0.024 0.000 0.992 221 V HN 0.811 nan 8.190 nan 0.000 0.428 222 D N 4.341 124.706 120.400 -0.058 0.000 2.380 222 D HA 0.274 4.914 4.640 0.001 0.000 0.230 222 D C 0.472 176.725 176.300 -0.079 0.000 1.154 222 D CA -0.026 53.935 54.000 -0.065 0.000 0.859 222 D CB 1.209 41.977 40.800 -0.052 0.000 1.045 222 D HN 0.470 nan 8.370 nan 0.000 0.495 223 L N 3.208 124.379 121.223 -0.085 0.000 2.653 223 L HA 0.052 4.393 4.340 0.001 0.000 0.231 223 L C 1.898 178.725 176.870 -0.071 0.000 1.153 223 L CA -0.069 54.717 54.840 -0.090 0.000 0.933 223 L CB -0.046 41.937 42.059 -0.128 0.000 1.175 223 L HN 0.325 nan 8.230 nan 0.000 0.473 224 T N -0.787 113.731 114.554 -0.060 0.000 2.665 224 T HA -0.197 4.153 4.350 0.001 0.000 0.268 224 T C 1.756 176.433 174.700 -0.039 0.000 1.035 224 T CA 1.305 63.380 62.100 -0.042 0.000 1.151 224 T CB -0.007 68.840 68.868 -0.036 0.000 0.862 224 T HN 0.235 nan 8.240 nan 0.000 0.438 225 E N 0.881 121.048 120.200 -0.054 0.000 2.077 225 E HA -0.001 4.349 4.350 0.001 0.000 0.193 225 E C 2.192 178.746 176.600 -0.075 0.000 0.989 225 E CA 0.614 56.978 56.400 -0.060 0.000 0.800 225 E CB -0.596 29.060 29.700 -0.073 0.000 0.746 225 E HN 0.387 nan 8.360 nan 0.000 0.452 226 L N 0.311 121.483 121.223 -0.086 0.000 2.083 226 L HA -0.147 4.193 4.340 0.001 0.000 0.209 226 L C 2.217 179.066 176.870 -0.034 0.000 1.083 226 L CA 0.882 55.644 54.840 -0.129 0.000 0.752 226 L CB -0.075 41.925 42.059 -0.097 0.000 0.899 226 L HN 0.028 nan 8.230 nan 0.000 0.433 227 V N -0.392 119.564 119.914 0.071 0.000 2.379 227 V HA -0.255 3.865 4.120 0.001 0.000 0.245 227 V C 2.524 178.643 176.094 0.042 0.000 1.044 227 V CA 1.425 63.827 62.300 0.170 0.000 1.036 227 V CB -0.471 31.429 31.823 0.128 0.000 0.664 227 V HN 0.387 nan 8.190 nan 0.000 0.453 228 K N -0.300 120.099 120.400 -0.002 0.000 1.991 228 K HA -0.214 4.106 4.320 0.001 0.000 0.212 228 K C 2.216 178.788 176.600 -0.046 0.000 1.049 228 K CA 1.697 57.971 56.287 -0.021 0.000 0.932 228 K CB -0.555 31.930 32.500 -0.025 0.000 0.717 228 K HN 0.254 nan 8.250 nan 0.000 0.441 229 L N 2.027 123.201 121.223 -0.082 0.000 1.997 229 L HA -0.254 4.086 4.340 0.001 0.000 0.216 229 L C 2.371 179.166 176.870 -0.125 0.000 1.074 229 L CA 1.817 56.586 54.840 -0.118 0.000 0.763 229 L CB -0.984 40.948 42.059 -0.212 0.000 0.890 229 L HN 0.198 nan 8.230 nan 0.000 0.434 230 R N -0.833 119.549 120.500 -0.196 0.000 2.073 230 R HA -0.159 4.182 4.340 0.001 0.000 0.234 230 R C 2.065 178.313 176.300 -0.086 0.000 1.134 230 R CA 1.423 57.417 56.100 -0.176 0.000 0.952 230 R CB -0.079 29.997 30.300 -0.374 0.000 0.850 230 R HN 0.428 nan 8.270 nan 0.000 0.433 231 E N 0.837 120.999 120.200 -0.063 0.000 2.130 231 E HA -0.229 4.121 4.350 0.001 0.000 0.196 231 E C 1.713 178.298 176.600 -0.025 0.000 0.998 231 E CA 1.836 58.214 56.400 -0.037 0.000 0.806 231 E CB -0.154 29.533 29.700 -0.020 0.000 0.738 231 E HN 0.684 nan 8.360 nan 0.000 0.459 232 E N 0.190 120.377 120.200 -0.021 0.000 2.435 232 E HA -0.040 4.310 4.350 0.001 0.000 0.195 232 E C 2.050 178.657 176.600 0.013 0.000 1.029 232 E CA 0.291 56.687 56.400 -0.006 0.000 0.865 232 E CB -0.154 29.543 29.700 -0.006 0.000 0.833 232 E HN 0.230 nan 8.360 nan 0.000 0.510 233 L N 0.733 121.973 121.223 0.027 0.000 2.354 233 L HA 0.059 4.400 4.340 0.001 0.000 0.212 233 L C 2.291 179.202 176.870 0.070 0.000 1.091 233 L CA 0.247 55.127 54.840 0.067 0.000 0.828 233 L CB -0.085 42.055 42.059 0.135 0.000 0.973 233 L HN -0.007 nan 8.230 nan 0.000 0.461 234 K N 0.559 120.984 120.400 0.043 0.000 2.089 234 K HA -0.211 4.109 4.320 0.001 0.000 0.210 234 K C -0.465 176.189 176.600 0.090 0.000 1.048 234 K CA 1.651 57.970 56.287 0.053 0.000 0.926 234 K CB -1.339 31.165 32.500 0.007 0.000 0.714 234 K HN 0.318 nan 8.250 nan 0.000 0.448 235 P HA -0.117 nan 4.420 nan 0.000 0.217 235 P C 1.368 178.744 177.300 0.126 0.000 1.150 235 P CA 0.988 64.121 63.100 0.055 0.000 0.832 235 P CB -0.046 31.657 31.700 0.005 0.000 0.787 236 I N -0.560 120.064 120.570 0.088 0.000 2.286 236 I HA -0.110 4.061 4.170 0.001 0.000 0.245 236 I C 2.191 178.362 176.117 0.090 0.000 1.104 236 I CA 1.485 62.824 61.300 0.066 0.000 1.397 236 I CB -2.126 35.888 38.000 0.025 0.000 1.072 236 I HN -0.103 nan 8.210 nan 0.000 0.417 237 A N 1.068 123.971 122.820 0.138 0.000 1.872 237 A HA -0.187 4.133 4.320 0.001 0.000 0.214 237 A C 2.333 180.029 177.584 0.187 0.000 1.187 237 A CA 0.921 53.073 52.037 0.191 0.000 0.614 237 A CB -1.184 17.943 19.000 0.211 0.000 0.826 237 A HN 0.358 nan 8.150 nan 0.000 0.442 238 F N 1.452 121.429 119.950 0.045 0.000 2.085 238 F HA -0.279 4.249 4.527 0.001 0.000 0.299 238 F C 2.278 178.095 175.800 0.028 0.000 1.096 238 F CA 1.888 59.905 58.000 0.030 0.000 1.227 238 F CB -0.248 38.760 39.000 0.014 0.000 0.983 238 F HN 0.229 nan 8.300 nan 0.000 0.482 239 A N -0.037 122.939 122.820 0.259 0.000 2.259 239 A HA -0.085 4.236 4.320 0.001 0.000 0.212 239 A C 2.054 179.625 177.584 -0.023 0.000 1.178 239 A CA 1.218 53.319 52.037 0.108 0.000 0.734 239 A CB -0.608 18.476 19.000 0.141 0.000 0.774 239 A HN 0.582 nan 8.150 nan 0.000 0.481 240 R N -2.259 118.230 120.500 -0.017 0.000 2.446 240 R HA 0.257 4.597 4.340 0.001 0.000 0.254 240 R C 0.933 177.237 176.300 0.007 0.000 0.918 240 R CA 0.573 56.674 56.100 0.002 0.000 1.069 240 R CB 0.528 30.846 30.300 0.031 0.000 1.194 240 R HN 0.642 nan 8.270 nan 0.000 0.534 241 G N 1.571 110.322 108.800 -0.083 0.000 2.135 241 G HA2 -0.142 3.819 3.960 0.001 0.000 0.183 241 G HA3 -0.142 3.819 3.960 0.001 0.000 0.183 241 G C -0.201 174.659 174.900 -0.066 0.000 1.004 241 G CA -0.546 44.476 45.100 -0.130 0.000 0.677 241 G HN 0.092 nan 8.290 nan 0.000 0.512 242 I N 0.726 121.290 120.570 -0.009 0.000 2.478 242 I HA 0.328 4.499 4.170 0.001 0.000 0.287 242 I C 0.331 176.465 176.117 0.029 0.000 1.042 242 I CA -0.961 60.341 61.300 0.004 0.000 1.067 242 I CB 1.638 39.658 38.000 0.033 0.000 1.233 242 I HN 0.053 nan 8.210 nan 0.000 0.431 243 K N 4.951 125.355 120.400 0.006 0.000 2.237 243 K HA 0.468 4.789 4.320 0.001 0.000 0.270 243 K C -0.733 175.858 176.600 -0.015 0.000 1.015 243 K CA -0.597 55.704 56.287 0.024 0.000 0.949 243 K CB 1.362 33.874 32.500 0.021 0.000 0.976 243 K HN 0.278 nan 8.250 nan 0.000 0.472 244 L N 2.064 123.277 121.223 -0.017 0.000 2.388 244 L HA 0.178 4.518 4.340 0.001 0.000 0.267 244 L C -0.317 176.486 176.870 -0.111 0.000 0.995 244 L CA 0.003 54.807 54.840 -0.059 0.000 0.864 244 L CB 1.194 43.247 42.059 -0.009 0.000 1.216 244 L HN 0.800 nan 8.230 nan 0.000 0.430 245 S N 2.776 118.405 115.700 -0.118 0.000 2.646 245 S HA 0.379 4.850 4.470 0.001 0.000 0.273 245 S C 1.013 175.461 174.600 -0.254 0.000 1.168 245 S CA -0.323 57.787 58.200 -0.149 0.000 1.013 245 S CB 0.179 63.374 63.200 -0.010 0.000 1.098 245 S HN 0.409 nan 8.310 nan 0.000 0.544 246 F N 0.114 120.015 119.950 -0.082 0.000 2.407 246 F HA 0.090 4.617 4.527 0.001 0.000 0.299 246 F C 2.467 177.928 175.800 -0.566 0.000 1.097 246 F CA 0.394 58.190 58.000 -0.339 0.000 1.422 246 F CB -0.507 38.099 39.000 -0.656 0.000 1.067 246 F HN 0.280 nan 8.300 nan 0.000 0.539 247 M N 0.141 119.685 119.600 -0.094 0.000 2.080 247 M HA -0.137 4.343 4.480 0.001 0.000 0.260 247 M C -0.438 175.892 176.300 0.051 0.000 1.068 247 M CA 1.906 57.256 55.300 0.083 0.000 1.109 247 M CB -2.281 30.434 32.600 0.190 0.000 1.342 247 M HN -0.042 nan 8.290 nan 0.000 0.405 248 P HA -0.159 nan 4.420 nan 0.000 0.216 248 P C 1.470 178.641 177.300 -0.215 0.000 1.153 248 P CA 1.423 64.388 63.100 -0.225 0.000 0.858 248 P CB -0.312 31.106 31.700 -0.470 0.000 0.789 249 F N -2.091 117.827 119.950 -0.053 0.000 2.102 249 F HA -0.158 4.370 4.527 0.001 0.000 0.298 249 F C 2.216 178.136 175.800 0.200 0.000 1.105 249 F CA 1.239 59.237 58.000 -0.003 0.000 1.239 249 F CB -1.558 37.386 39.000 -0.093 0.000 0.991 249 F HN -0.161 nan 8.300 nan 0.000 0.474 250 F N -0.020 120.177 119.950 0.412 0.000 2.126 250 F HA -0.172 4.355 4.527 0.001 0.000 0.299 250 F C 2.256 178.432 175.800 0.625 0.000 1.096 250 F CA 0.832 59.155 58.000 0.538 0.000 1.255 250 F CB -1.549 37.800 39.000 0.583 0.000 0.997 250 F HN -0.080 nan 8.300 nan 0.000 0.479 251 L N -0.165 121.425 121.223 0.612 0.000 2.017 251 L HA -0.201 4.140 4.340 0.001 0.000 0.208 251 L C 2.464 179.553 176.870 0.365 0.000 1.073 251 L CA 1.596 56.705 54.840 0.449 0.000 0.745 251 L CB -0.735 41.495 42.059 0.285 0.000 0.894 251 L HN -0.049 nan 8.230 nan 0.000 0.432 252 K N -0.140 120.419 120.400 0.264 0.000 2.057 252 K HA -0.068 4.253 4.320 0.001 0.000 0.206 252 K C 2.033 178.766 176.600 0.221 0.000 1.050 252 K CA 1.492 57.888 56.287 0.181 0.000 0.935 252 K CB -0.452 32.096 32.500 0.080 0.000 0.715 252 K HN 0.239 nan 8.250 nan 0.000 0.439 253 A N 0.420 123.422 122.820 0.304 0.000 1.933 253 A HA -0.037 4.284 4.320 0.001 0.000 0.218 253 A C 2.338 180.310 177.584 0.648 0.000 1.175 253 A CA 1.959 54.190 52.037 0.322 0.000 0.628 253 A CB -0.964 18.115 19.000 0.131 0.000 0.814 253 A HN 0.399 nan 8.150 nan 0.000 0.444 254 A N -0.944 122.371 122.820 0.826 0.000 1.930 254 A HA -0.056 4.265 4.320 0.001 0.000 0.217 254 A C 2.438 180.216 177.584 0.322 0.000 1.175 254 A CA 2.011 54.435 52.037 0.645 0.000 0.627 254 A CB -0.841 18.467 19.000 0.513 0.000 0.815 254 A HN 0.529 nan 8.150 nan 0.000 0.443 255 S N -0.316 115.550 115.700 0.276 0.000 2.348 255 S HA -0.113 4.357 4.470 0.001 0.000 0.221 255 S C 1.964 176.743 174.600 0.299 0.000 1.033 255 S CA 1.444 59.793 58.200 0.248 0.000 1.010 255 S CB -0.502 62.877 63.200 0.299 0.000 0.891 255 S HN 0.501 nan 8.310 nan 0.000 0.442 256 L N 0.883 122.258 121.223 0.252 0.000 2.043 256 L HA -0.115 4.226 4.340 0.001 0.000 0.212 256 L C 2.800 179.918 176.870 0.415 0.000 1.075 256 L CA 1.424 56.406 54.840 0.237 0.000 0.752 256 L CB -1.268 40.767 42.059 -0.040 0.000 0.891 256 L HN 0.521 nan 8.230 nan 0.000 0.432 257 G N 0.216 109.329 108.800 0.522 0.000 2.476 257 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 257 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 257 G C 1.554 176.819 174.900 0.610 0.000 1.164 257 G CA 0.769 46.236 45.100 0.612 0.000 0.768 257 G HN 0.300 nan 8.290 nan 0.000 0.560 258 L N 0.101 121.510 121.223 0.311 0.000 2.376 258 L HA 0.134 4.475 4.340 0.001 0.000 0.219 258 L C 2.701 179.648 176.870 0.129 0.000 1.133 258 L CA -0.033 54.780 54.840 -0.045 0.000 0.816 258 L CB -0.233 41.428 42.059 -0.663 0.000 0.933 258 L HN 0.168 nan 8.230 nan 0.000 0.449 259 L N -0.710 120.681 121.223 0.281 0.000 2.046 259 L HA -0.213 4.128 4.340 0.001 0.000 0.208 259 L C 2.692 179.606 176.870 0.073 0.000 1.077 259 L CA 1.184 56.153 54.840 0.214 0.000 0.747 259 L CB -0.441 41.727 42.059 0.182 0.000 0.896 259 L HN 0.376 nan 8.230 nan 0.000 0.432 260 Q N -0.726 119.103 119.800 0.048 0.000 2.212 260 Q HA 0.009 4.350 4.340 0.001 0.000 0.199 260 Q C 0.125 175.742 176.000 -0.637 0.000 0.950 260 Q CA 0.952 56.591 55.803 -0.273 0.000 0.863 260 Q CB 0.234 28.796 28.738 -0.295 0.000 0.944 260 Q HN 0.393 nan 8.270 nan 0.000 0.465 261 F N 0.934 120.931 119.950 0.079 0.000 2.449 261 F HA 0.297 4.824 4.527 0.001 0.000 0.344 261 F C -1.705 174.064 175.800 -0.052 0.000 1.180 261 F CA -2.219 55.786 58.000 0.008 0.000 1.209 261 F CB 1.283 40.277 39.000 -0.010 0.000 1.440 261 F HN -0.069 nan 8.300 nan 0.000 0.526 262 P HA -0.163 nan 4.420 nan 0.000 0.218 262 P C 2.118 179.487 177.300 0.116 0.000 1.149 262 P CA 1.093 64.274 63.100 0.135 0.000 0.817 262 P CB 0.537 32.363 31.700 0.210 0.000 0.785 263 I N -0.800 119.857 120.570 0.145 0.000 2.315 263 I HA -0.246 3.925 4.170 0.001 0.000 0.251 263 I C 1.866 177.887 176.117 -0.160 0.000 1.125 263 I CA 1.350 62.620 61.300 -0.050 0.000 1.392 263 I CB -0.222 37.791 38.000 0.022 0.000 1.065 263 I HN -0.146 nan 8.210 nan 0.000 0.424 264 L N -0.021 121.103 121.223 -0.165 0.000 2.376 264 L HA -0.114 4.226 4.340 0.001 0.000 0.219 264 L C 1.039 177.816 176.870 -0.155 0.000 1.133 264 L CA 0.629 55.328 54.840 -0.236 0.000 0.816 264 L CB -0.512 41.249 42.059 -0.498 0.000 0.933 264 L HN 0.253 nan 8.230 nan 0.000 0.449 265 N N 0.391 118.987 118.700 -0.174 0.000 2.546 265 N HA 0.305 5.046 4.740 0.001 0.000 0.286 265 N C -0.316 175.150 175.510 -0.073 0.000 1.259 265 N CA -0.081 52.905 53.050 -0.107 0.000 0.939 265 N CB 0.367 38.752 38.487 -0.170 0.000 1.243 265 N HN 0.168 nan 8.380 nan 0.000 0.511 266 A N -0.912 121.824 122.820 -0.140 0.000 2.347 266 A HA 0.854 5.174 4.320 0.001 0.000 0.301 266 A C -0.317 177.186 177.584 -0.135 0.000 1.163 266 A CA -0.532 51.380 52.037 -0.209 0.000 0.860 266 A CB 1.194 19.906 19.000 -0.479 0.000 1.367 266 A HN 0.223 nan 8.150 nan 0.000 0.461 267 S N -1.740 113.881 115.700 -0.132 0.000 2.599 267 S HA 0.707 5.178 4.470 0.001 0.000 0.294 267 S C -1.066 173.476 174.600 -0.096 0.000 1.094 267 S CA -0.415 57.732 58.200 -0.088 0.000 0.931 267 S CB 1.790 64.963 63.200 -0.046 0.000 1.093 267 S HN 0.732 nan 8.310 nan 0.000 0.488 268 V N 1.965 121.838 119.914 -0.069 0.000 2.960 268 V HA 0.485 4.605 4.120 0.001 0.000 0.315 268 V C -0.791 175.284 176.094 -0.032 0.000 1.087 268 V CA -0.707 61.559 62.300 -0.057 0.000 0.982 268 V CB 2.281 34.068 31.823 -0.060 0.000 1.039 268 V HN 1.058 nan 8.190 nan 0.000 0.437 269 D N 0.789 121.176 120.400 -0.021 0.000 2.511 269 D HA 0.178 4.818 4.640 0.001 0.000 0.283 269 D C 1.056 177.352 176.300 -0.008 0.000 1.198 269 D CA -0.270 53.723 54.000 -0.011 0.000 1.097 269 D CB 0.183 40.980 40.800 -0.005 0.000 1.160 269 D HN 0.479 nan 8.370 nan 0.000 0.589 270 E N -0.413 119.785 120.200 -0.004 0.000 2.049 270 E HA -0.257 4.094 4.350 0.001 0.000 0.198 270 E C 0.425 177.025 176.600 -0.000 0.000 1.007 270 E CA 1.145 57.544 56.400 -0.001 0.000 0.809 270 E CB -0.145 29.555 29.700 0.000 0.000 0.749 270 E HN 0.531 nan 8.360 nan 0.000 0.450 271 N N -1.080 117.620 118.700 0.000 0.000 2.467 271 N HA 0.063 4.804 4.740 0.001 0.000 0.278 271 N C -1.084 174.427 175.510 0.000 0.000 1.306 271 N CA -0.237 52.814 53.050 0.002 0.000 0.905 271 N CB 0.106 38.595 38.487 0.003 0.000 1.236 271 N HN 0.169 nan 8.380 nan 0.000 0.509 272 C N 1.334 120.632 119.300 -0.004 0.000 4.209 272 C HA -0.141 4.320 4.460 0.001 0.000 0.305 272 C C 1.406 176.394 174.990 -0.003 0.000 1.339 272 C CA 0.449 59.462 59.018 -0.008 0.000 2.062 272 C CB -1.685 26.051 27.740 -0.006 0.000 1.307 272 C HN 0.610 nan 8.230 nan 0.000 0.706 273 Q N -0.376 119.424 119.800 -0.001 0.000 2.392 273 Q HA 0.169 4.510 4.340 0.001 0.000 0.219 273 Q C 0.400 176.404 176.000 0.007 0.000 0.895 273 Q CA 0.736 56.541 55.803 0.004 0.000 0.929 273 Q CB 0.294 29.035 28.738 0.005 0.000 1.077 273 Q HN 0.917 nan 8.270 nan 0.000 0.532 274 N N 0.187 118.889 118.700 0.003 0.000 2.264 274 N HA 0.452 5.193 4.740 0.001 0.000 0.288 274 N C -1.380 174.127 175.510 -0.004 0.000 1.094 274 N CA -0.381 52.675 53.050 0.010 0.000 0.817 274 N CB 2.418 40.914 38.487 0.014 0.000 1.604 274 N HN -0.086 nan 8.380 nan 0.000 0.473 275 I N 1.101 121.673 120.570 0.004 0.000 2.406 275 I HA 0.358 4.528 4.170 0.001 0.000 0.290 275 I C -0.411 175.700 176.117 -0.009 0.000 0.999 275 I CA -0.583 60.684 61.300 -0.055 0.000 1.124 275 I CB 1.887 39.821 38.000 -0.110 0.000 1.289 275 I HN 0.380 nan 8.210 nan 0.000 0.441 276 T N 5.377 119.899 114.554 -0.054 0.000 2.770 276 T HA 0.380 4.731 4.350 0.001 0.000 0.297 276 T C -0.569 174.097 174.700 -0.056 0.000 0.997 276 T CA -0.294 61.813 62.100 0.012 0.000 0.949 276 T CB 0.067 68.944 68.868 0.016 0.000 0.941 276 T HN 0.152 nan 8.240 nan 0.000 0.457 277 Y N 2.977 123.280 120.300 0.005 0.000 2.393 277 Y HA 0.275 4.825 4.550 0.001 0.000 0.338 277 Y C 1.091 177.002 175.900 0.019 0.000 1.029 277 Y CA -0.302 57.803 58.100 0.008 0.000 1.239 277 Y CB 0.562 39.025 38.460 0.004 0.000 1.170 277 Y HN 0.331 nan 8.280 nan 0.000 0.515 278 K N 2.315 122.797 120.400 0.137 0.000 2.183 278 K HA 0.485 4.805 4.320 0.001 0.000 0.274 278 K C 0.498 177.181 176.600 0.137 0.000 1.009 278 K CA -0.279 56.076 56.287 0.113 0.000 0.888 278 K CB 1.562 34.110 32.500 0.080 0.000 1.078 278 K HN 0.801 nan 8.250 nan 0.000 0.459 279 A N 2.279 125.157 122.820 0.098 0.000 2.014 279 A HA -0.015 4.305 4.320 0.001 0.000 0.218 279 A C 0.714 178.324 177.584 0.044 0.000 1.163 279 A CA 0.922 52.996 52.037 0.062 0.000 0.652 279 A CB 0.189 19.204 19.000 0.025 0.000 0.808 279 A HN 0.528 nan 8.150 nan 0.000 0.449 280 S N 0.249 116.000 115.700 0.084 0.000 2.457 280 S HA 0.326 4.796 4.470 0.001 0.000 0.289 280 S C -0.567 174.160 174.600 0.213 0.000 1.163 280 S CA -0.405 57.842 58.200 0.079 0.000 1.078 280 S CB 0.134 63.371 63.200 0.063 0.000 0.987 280 S HN 0.563 nan 8.310 nan 0.000 0.482 281 H N 3.541 122.630 119.070 0.033 0.000 3.014 281 H HA 0.190 4.747 4.556 0.001 0.000 0.266 281 H C -0.442 174.923 175.328 0.063 0.000 1.455 281 H CA -0.618 55.451 56.048 0.035 0.000 1.402 281 H CB 0.060 29.835 29.762 0.022 0.000 1.626 281 H HN 0.335 nan 8.280 nan 0.000 0.520 282 N N 4.330 123.142 118.700 0.187 0.000 2.801 282 N HA 0.182 4.922 4.740 0.001 0.000 0.235 282 N C -0.369 175.241 175.510 0.166 0.000 1.069 282 N CA -0.254 52.883 53.050 0.145 0.000 0.946 282 N CB 0.638 39.191 38.487 0.110 0.000 1.212 282 N HN 0.498 nan 8.380 nan 0.000 0.509 283 I N 0.386 121.069 120.570 0.189 0.000 2.371 283 I HA 0.274 4.445 4.170 0.001 0.000 0.290 283 I C 1.326 177.551 176.117 0.180 0.000 1.028 283 I CA -0.744 60.703 61.300 0.245 0.000 1.345 283 I CB 0.968 39.157 38.000 0.316 0.000 1.407 283 I HN 0.254 nan 8.210 nan 0.000 0.501 284 G N 7.260 116.153 108.800 0.155 0.000 2.390 284 G HA2 0.465 4.425 3.960 0.001 0.000 0.270 284 G HA3 0.465 4.425 3.960 0.001 0.000 0.270 284 G C -0.218 174.742 174.900 0.101 0.000 1.211 284 G CA -0.457 44.704 45.100 0.101 0.000 0.842 284 G HN 0.446 nan 8.290 nan 0.000 0.519 285 I N 2.293 122.916 120.570 0.088 0.000 2.337 285 I HA 0.285 4.455 4.170 0.001 0.000 0.285 285 I C 0.866 177.020 176.117 0.061 0.000 1.041 285 I CA -1.144 60.208 61.300 0.086 0.000 1.199 285 I CB 0.583 38.635 38.000 0.087 0.000 1.370 285 I HN 0.516 nan 8.210 nan 0.000 0.470 286 A N 8.071 130.920 122.820 0.048 0.000 2.524 286 A HA 0.469 4.790 4.320 0.001 0.000 0.250 286 A C 0.081 177.689 177.584 0.041 0.000 1.078 286 A CA 0.253 52.313 52.037 0.037 0.000 0.761 286 A CB 0.261 19.273 19.000 0.020 0.000 1.012 286 A HN 0.790 nan 8.150 nan 0.000 0.500 287 M N 2.053 121.677 119.600 0.040 0.000 2.518 287 M HA 0.328 4.809 4.480 0.001 0.000 0.300 287 M C -1.408 174.912 176.300 0.033 0.000 1.175 287 M CA -0.581 54.739 55.300 0.034 0.000 0.890 287 M CB 2.378 34.994 32.600 0.026 0.000 1.710 287 M HN 0.643 nan 8.290 nan 0.000 0.453 288 D N 1.777 122.194 120.400 0.027 0.000 2.278 288 D HA 0.457 5.098 4.640 0.001 0.000 0.245 288 D C -0.245 176.060 176.300 0.010 0.000 1.052 288 D CA -0.002 54.015 54.000 0.028 0.000 0.834 288 D CB 2.039 42.861 40.800 0.035 0.000 1.194 288 D HN 0.666 nan 8.370 nan 0.000 0.481 289 T N -1.568 112.982 114.554 -0.007 0.000 2.819 289 T HA 0.194 4.545 4.350 0.001 0.000 0.271 289 T C 1.168 175.859 174.700 -0.015 0.000 0.986 289 T CA -0.574 61.506 62.100 -0.033 0.000 0.989 289 T CB 1.157 69.971 68.868 -0.091 0.000 1.396 289 T HN 0.098 nan 8.240 nan 0.000 0.597 290 E N 0.370 120.553 120.200 -0.028 0.000 2.273 290 E HA -0.172 4.178 4.350 0.001 0.000 0.198 290 E C 1.519 178.132 176.600 0.022 0.000 1.002 290 E CA 1.305 57.703 56.400 -0.004 0.000 0.828 290 E CB -0.162 29.527 29.700 -0.018 0.000 0.747 290 E HN 0.678 nan 8.360 nan 0.000 0.491 291 Q N -0.380 119.393 119.800 -0.044 0.000 2.179 291 Q HA 0.269 4.609 4.340 0.001 0.000 0.213 291 Q C 0.806 176.825 176.000 0.032 0.000 0.833 291 Q CA 0.175 55.934 55.803 -0.072 0.000 0.990 291 Q CB 1.212 29.738 28.738 -0.352 0.000 1.132 291 Q HN 0.241 nan 8.270 nan 0.000 0.493 292 G N 1.905 110.748 108.800 0.072 0.000 2.547 292 G HA2 -0.333 3.627 3.960 0.001 0.000 0.271 292 G HA3 -0.333 3.627 3.960 0.001 0.000 0.271 292 G C -0.325 174.635 174.900 0.100 0.000 1.209 292 G CA -0.302 44.862 45.100 0.106 0.000 0.959 292 G HN 0.302 nan 8.290 nan 0.000 0.563 293 L N 0.836 122.145 121.223 0.144 0.000 2.584 293 L HA 0.622 4.963 4.340 0.001 0.000 0.272 293 L C 0.328 177.303 176.870 0.175 0.000 1.195 293 L CA 0.942 55.858 54.840 0.127 0.000 0.920 293 L CB 0.042 42.165 42.059 0.107 0.000 1.173 293 L HN 0.714 nan 8.230 nan 0.000 0.489 294 I N 4.479 125.115 120.570 0.111 0.000 2.680 294 I HA 0.374 4.545 4.170 0.001 0.000 0.291 294 I C -1.259 174.902 176.117 0.073 0.000 1.244 294 I CA -0.566 60.802 61.300 0.114 0.000 1.042 294 I CB 1.988 40.019 38.000 0.052 0.000 1.277 294 I HN 0.214 nan 8.210 nan 0.000 0.423 295 V N 8.252 128.211 119.914 0.075 0.000 2.384 295 V HA 0.348 4.468 4.120 0.001 0.000 0.257 295 V C -2.218 173.910 176.094 0.056 0.000 0.969 295 V CA -1.078 61.257 62.300 0.058 0.000 0.910 295 V CB 0.455 32.308 31.823 0.050 0.000 1.150 295 V HN 0.549 nan 8.190 nan 0.000 0.481 296 P HA 0.299 nan 4.420 nan 0.000 0.274 296 P C -0.875 176.459 177.300 0.056 0.000 1.246 296 P CA -0.118 63.011 63.100 0.047 0.000 0.795 296 P CB 1.143 32.864 31.700 0.035 0.000 1.006 297 N N -1.594 117.141 118.700 0.057 0.000 2.242 297 N HA 0.432 5.173 4.740 0.001 0.000 0.292 297 N C -1.350 174.199 175.510 0.065 0.000 1.125 297 N CA -1.055 52.039 53.050 0.073 0.000 0.783 297 N CB 1.317 39.853 38.487 0.083 0.000 1.558 297 N HN -0.046 nan 8.380 nan 0.000 0.472 298 V N 1.453 121.414 119.914 0.078 0.000 2.432 298 V HA 0.231 4.351 4.120 0.001 0.000 0.271 298 V C 0.204 176.342 176.094 0.072 0.000 1.046 298 V CA -0.598 61.739 62.300 0.062 0.000 0.945 298 V CB 0.633 32.492 31.823 0.061 0.000 0.992 298 V HN 0.607 nan 8.190 nan 0.000 0.471 299 K N 4.090 124.522 120.400 0.053 0.000 2.270 299 K HA 0.207 4.527 4.320 0.001 0.000 0.276 299 K C 0.531 177.164 176.600 0.054 0.000 1.023 299 K CA -0.137 56.183 56.287 0.055 0.000 0.955 299 K CB 0.222 32.745 32.500 0.038 0.000 0.975 299 K HN 0.721 nan 8.250 nan 0.000 0.471 300 N N 0.953 119.691 118.700 0.064 0.000 2.714 300 N HA -0.164 4.577 4.740 0.001 0.000 0.253 300 N C 0.796 176.333 175.510 0.045 0.000 1.024 300 N CA 0.493 53.568 53.050 0.041 0.000 0.726 300 N CB -1.493 37.002 38.487 0.014 0.000 0.908 300 N HN 0.310 nan 8.380 nan 0.000 0.542 301 V N 0.491 120.461 119.914 0.094 0.000 2.568 301 V HA -0.304 3.817 4.120 0.001 0.000 0.253 301 V C 2.607 178.746 176.094 0.075 0.000 1.072 301 V CA 2.281 64.640 62.300 0.099 0.000 1.084 301 V CB -0.222 31.695 31.823 0.157 0.000 0.676 301 V HN 0.592 nan 8.190 nan 0.000 0.469 302 Q N 1.737 121.555 119.800 0.030 0.000 2.297 302 Q HA -0.192 4.148 4.340 0.001 0.000 0.208 302 Q C 1.654 177.632 176.000 -0.038 0.000 0.981 302 Q CA 2.349 58.115 55.803 -0.061 0.000 0.876 302 Q CB -0.631 27.890 28.738 -0.361 0.000 0.921 302 Q HN 0.838 nan 8.270 nan 0.000 0.446 303 I N -3.017 117.539 120.570 -0.023 0.000 3.762 303 I HA 0.450 4.620 4.170 0.001 0.000 0.333 303 I C -0.258 175.861 176.117 0.004 0.000 1.566 303 I CA -0.736 60.557 61.300 -0.013 0.000 1.129 303 I CB 0.455 38.445 38.000 -0.018 0.000 1.218 303 I HN -0.154 nan 8.210 nan 0.000 0.456 304 R N 1.476 121.984 120.500 0.013 0.000 2.740 304 R HA 0.503 4.843 4.340 0.001 0.000 0.282 304 R C -0.042 176.268 176.300 0.016 0.000 0.969 304 R CA -0.540 55.568 56.100 0.014 0.000 0.918 304 R CB 2.401 32.706 30.300 0.008 0.000 1.175 304 R HN 0.433 nan 8.270 nan 0.000 0.464 305 S N 1.181 116.898 115.700 0.027 0.000 2.592 305 S HA 0.168 4.639 4.470 0.001 0.000 0.271 305 S C 1.605 176.205 174.600 -0.000 0.000 1.326 305 S CA -0.684 57.537 58.200 0.036 0.000 1.024 305 S CB 0.737 63.989 63.200 0.087 0.000 0.921 305 S HN 0.611 nan 8.310 nan 0.000 0.527 306 I N 0.566 121.120 120.570 -0.027 0.000 2.145 306 I HA -0.226 3.945 4.170 0.001 0.000 0.244 306 I C 2.181 178.218 176.117 -0.133 0.000 1.075 306 I CA 1.975 63.188 61.300 -0.145 0.000 1.332 306 I CB -0.386 37.459 38.000 -0.258 0.000 1.033 306 I HN 0.802 nan 8.210 nan 0.000 0.410 307 F N 1.665 121.535 119.950 -0.133 0.000 2.171 307 F HA -0.233 4.295 4.527 0.001 0.000 0.300 307 F C 2.364 178.118 175.800 -0.077 0.000 1.090 307 F CA 1.804 59.743 58.000 -0.103 0.000 1.293 307 F CB -0.280 38.682 39.000 -0.063 0.000 1.013 307 F HN 0.048 nan 8.300 nan 0.000 0.486 308 E N 0.421 120.539 120.200 -0.137 0.000 2.153 308 E HA -0.205 4.146 4.350 0.001 0.000 0.194 308 E C 2.211 178.661 176.600 -0.251 0.000 0.988 308 E CA 1.725 57.999 56.400 -0.211 0.000 0.811 308 E CB -0.230 29.454 29.700 -0.027 0.000 0.746 308 E HN 0.523 nan 8.360 nan 0.000 0.466 309 I N 0.781 121.234 120.570 -0.195 0.000 2.286 309 I HA -0.224 3.946 4.170 0.001 0.000 0.245 309 I C 2.510 178.507 176.117 -0.200 0.000 1.104 309 I CA 0.775 61.987 61.300 -0.147 0.000 1.397 309 I CB -0.333 37.611 38.000 -0.094 0.000 1.072 309 I HN 0.073 nan 8.210 nan 0.000 0.417 310 A N 0.812 123.456 122.820 -0.295 0.000 1.859 310 A HA -0.269 4.051 4.320 0.001 0.000 0.217 310 A C 2.419 179.817 177.584 -0.311 0.000 1.198 310 A CA 2.846 54.704 52.037 -0.298 0.000 0.629 310 A CB -1.367 17.426 19.000 -0.345 0.000 0.830 310 A HN 0.393 nan 8.150 nan 0.000 0.446 311 T N -0.597 113.663 114.554 -0.489 0.000 2.699 311 T HA -0.188 4.163 4.350 0.001 0.000 0.268 311 T C 1.900 176.476 174.700 -0.207 0.000 1.036 311 T CA 1.954 63.819 62.100 -0.392 0.000 1.147 311 T CB -0.263 68.303 68.868 -0.503 0.000 0.862 311 T HN 0.637 nan 8.240 nan 0.000 0.446 312 E N 0.671 120.765 120.200 -0.175 0.000 2.208 312 E HA 0.055 4.405 4.350 0.001 0.000 0.193 312 E C 1.977 178.537 176.600 -0.066 0.000 0.988 312 E CA 0.653 56.996 56.400 -0.095 0.000 0.828 312 E CB -0.437 29.223 29.700 -0.067 0.000 0.763 312 E HN 0.472 nan 8.360 nan 0.000 0.478 313 L N 0.237 121.415 121.223 -0.075 0.000 2.109 313 L HA -0.085 4.256 4.340 0.001 0.000 0.207 313 L C 1.936 178.779 176.870 -0.045 0.000 1.086 313 L CA 0.900 55.715 54.840 -0.041 0.000 0.760 313 L CB -0.388 41.650 42.059 -0.036 0.000 0.910 313 L HN 0.129 nan 8.230 nan 0.000 0.437 314 N N 0.124 118.780 118.700 -0.073 0.000 2.120 314 N HA -0.182 4.559 4.740 0.001 0.000 0.188 314 N C 1.863 177.346 175.510 -0.045 0.000 1.024 314 N CA 1.050 54.064 53.050 -0.060 0.000 0.852 314 N CB -0.188 38.250 38.487 -0.082 0.000 1.003 314 N HN 0.150 nan 8.380 nan 0.000 0.424 315 R N 0.546 121.016 120.500 -0.050 0.000 2.083 315 R HA -0.046 4.295 4.340 0.001 0.000 0.237 315 R C 1.941 178.227 176.300 -0.024 0.000 1.137 315 R CA 1.096 57.174 56.100 -0.036 0.000 0.951 315 R CB -0.339 29.939 30.300 -0.036 0.000 0.851 315 R HN 0.221 nan 8.270 nan 0.000 0.434 316 L N 0.133 121.344 121.223 -0.020 0.000 2.131 316 L HA -0.197 4.144 4.340 0.001 0.000 0.210 316 L C 2.589 179.455 176.870 -0.007 0.000 1.092 316 L CA 1.406 56.241 54.840 -0.008 0.000 0.759 316 L CB -0.342 41.718 42.059 0.003 0.000 0.903 316 L HN 0.368 nan 8.230 nan 0.000 0.435 317 Q N -0.441 119.354 119.800 -0.008 0.000 2.137 317 Q HA -0.197 4.144 4.340 0.001 0.000 0.198 317 Q C 2.145 178.138 176.000 -0.011 0.000 0.960 317 Q CA 0.938 56.738 55.803 -0.006 0.000 0.847 317 Q CB 0.139 28.876 28.738 -0.002 0.000 0.915 317 Q HN 0.108 nan 8.270 nan 0.000 0.448 318 K N 0.666 121.056 120.400 -0.015 0.000 2.009 318 K HA -0.170 4.151 4.320 0.001 0.000 0.210 318 K C 1.714 178.303 176.600 -0.018 0.000 1.049 318 K CA 1.268 57.545 56.287 -0.017 0.000 0.929 318 K CB -0.455 32.033 32.500 -0.020 0.000 0.714 318 K HN 0.081 nan 8.250 nan 0.000 0.440 319 L N -0.158 121.054 121.223 -0.018 0.000 2.044 319 L HA 0.072 4.412 4.340 0.001 0.000 0.205 319 L C 2.301 179.155 176.870 -0.027 0.000 1.075 319 L CA 2.230 57.058 54.840 -0.021 0.000 0.747 319 L CB -1.446 40.603 42.059 -0.017 0.000 0.903 319 L HN 0.404 nan 8.230 nan 0.000 0.435 320 G N -1.494 107.291 108.800 -0.024 0.000 2.422 320 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 320 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 320 G C 1.632 176.508 174.900 -0.041 0.000 1.140 320 G CA 1.040 46.120 45.100 -0.033 0.000 0.775 320 G HN 0.519 nan 8.290 nan 0.000 0.545 321 S N 0.098 115.781 115.700 -0.028 0.000 2.562 321 S HA 0.441 4.912 4.470 0.001 0.000 0.221 321 S C 2.076 176.657 174.600 -0.032 0.000 0.975 321 S CA 0.934 59.117 58.200 -0.028 0.000 0.918 321 S CB 0.197 63.387 63.200 -0.016 0.000 0.772 321 S HN 0.465 nan 8.310 nan 0.000 0.531 322 A N 0.662 123.462 122.820 -0.034 0.000 2.275 322 A HA 0.612 4.932 4.320 0.001 0.000 0.212 322 A C 1.698 179.255 177.584 -0.046 0.000 1.201 322 A CA 0.320 52.337 52.037 -0.033 0.000 0.843 322 A CB -1.013 17.971 19.000 -0.026 0.000 0.873 322 A HN 1.447 nan 8.150 nan 0.000 0.492 323 G N -0.910 107.852 108.800 -0.063 0.000 2.160 323 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 323 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 323 G C 0.374 175.225 174.900 -0.080 0.000 1.008 323 G CA 0.669 45.714 45.100 -0.092 0.000 0.724 323 G HN 0.571 nan 8.290 nan 0.000 0.514 324 Q N -1.218 118.548 119.800 -0.056 0.000 2.135 324 Q HA 0.339 4.679 4.340 0.001 0.000 0.222 324 Q C 0.339 176.321 176.000 -0.029 0.000 0.808 324 Q CA -0.684 55.096 55.803 -0.039 0.000 1.049 324 Q CB 0.551 29.271 28.738 -0.029 0.000 1.168 324 Q HN 0.326 nan 8.270 nan 0.000 0.483 325 L N 2.185 123.387 121.223 -0.034 0.000 2.462 325 L HA 0.061 4.402 4.340 0.001 0.000 0.272 325 L C 0.723 177.589 176.870 -0.006 0.000 1.166 325 L CA 0.627 55.456 54.840 -0.018 0.000 0.880 325 L CB 0.761 42.808 42.059 -0.020 0.000 1.142 325 L HN 0.162 nan 8.230 nan 0.000 0.473 326 S N 2.102 117.804 115.700 0.003 0.000 2.645 326 S HA 0.191 4.661 4.470 0.001 0.000 0.266 326 S C 1.247 175.861 174.600 0.023 0.000 1.258 326 S CA -0.017 58.190 58.200 0.012 0.000 0.990 326 S CB 0.831 64.037 63.200 0.009 0.000 0.967 326 S HN 0.668 nan 8.310 nan 0.000 0.556 327 T N 1.873 116.443 114.554 0.027 0.000 2.720 327 T HA -0.117 4.234 4.350 0.001 0.000 0.268 327 T C 1.707 176.425 174.700 0.030 0.000 1.037 327 T CA 1.823 63.943 62.100 0.033 0.000 1.144 327 T CB -0.790 68.096 68.868 0.030 0.000 0.864 327 T HN 0.690 nan 8.240 nan 0.000 0.444 328 N N 1.166 119.880 118.700 0.024 0.000 2.244 328 N HA -0.102 4.638 4.740 0.001 0.000 0.183 328 N C 1.248 176.774 175.510 0.026 0.000 1.016 328 N CA 1.035 54.099 53.050 0.023 0.000 0.866 328 N CB -0.211 38.287 38.487 0.018 0.000 0.980 328 N HN 0.415 nan 8.380 nan 0.000 0.430 329 D N 0.829 121.244 120.400 0.025 0.000 2.219 329 D HA -0.053 4.588 4.640 0.001 0.000 0.205 329 D C 1.707 178.029 176.300 0.037 0.000 0.970 329 D CA 0.515 54.532 54.000 0.028 0.000 0.851 329 D CB 0.137 40.949 40.800 0.021 0.000 0.943 329 D HN 0.135 nan 8.370 nan 0.000 0.488 330 L N 0.657 121.904 121.223 0.040 0.000 2.416 330 L HA 0.212 4.553 4.340 0.001 0.000 0.216 330 L C 1.104 178.002 176.870 0.046 0.000 1.098 330 L CA 0.323 55.193 54.840 0.050 0.000 0.840 330 L CB -0.296 41.800 42.059 0.062 0.000 0.981 330 L HN 0.032 nan 8.230 nan 0.000 0.462 331 I N -3.967 116.627 120.570 0.040 0.000 2.918 331 I HA 0.593 4.764 4.170 0.001 0.000 0.316 331 I C 1.311 177.451 176.117 0.039 0.000 1.001 331 I CA -0.176 61.145 61.300 0.035 0.000 1.142 331 I CB 0.719 38.736 38.000 0.029 0.000 1.356 331 I HN 0.230 nan 8.210 nan 0.000 0.524 332 G N 2.317 111.139 108.800 0.036 0.000 2.168 332 G HA2 -0.195 3.766 3.960 0.001 0.000 0.257 332 G HA3 -0.195 3.766 3.960 0.001 0.000 0.257 332 G C 0.510 175.442 174.900 0.054 0.000 0.997 332 G CA 0.144 45.269 45.100 0.041 0.000 0.708 332 G HN 1.374 nan 8.290 nan 0.000 0.520 333 G N -0.967 107.867 108.800 0.056 0.000 2.491 333 G HA2 0.528 4.488 3.960 0.001 0.000 0.238 333 G HA3 0.528 4.488 3.960 0.001 0.000 0.238 333 G C 1.047 175.994 174.900 0.078 0.000 1.277 333 G CA 1.028 46.172 45.100 0.073 0.000 0.851 333 G HN 1.270 nan 8.290 nan 0.000 0.573 334 T N -1.912 112.711 114.554 0.115 0.000 2.958 334 T HA 0.388 4.738 4.350 0.001 0.000 0.256 334 T C -0.033 174.777 174.700 0.183 0.000 0.983 334 T CA -0.069 62.101 62.100 0.117 0.000 0.924 334 T CB 0.173 69.109 68.868 0.114 0.000 1.136 334 T HN 0.647 nan 8.240 nan 0.000 0.506 335 F N 0.966 120.910 119.950 -0.010 0.000 2.690 335 F HA 0.522 5.049 4.527 0.001 0.000 0.311 335 F C -2.065 173.751 175.800 0.027 0.000 1.111 335 F CA -0.399 57.588 58.000 -0.022 0.000 1.003 335 F CB 1.604 40.565 39.000 -0.065 0.000 1.283 335 F HN -0.076 nan 8.300 nan 0.000 0.442 336 T N 6.026 120.309 114.554 -0.453 0.000 2.848 336 T HA 0.608 4.959 4.350 0.001 0.000 0.285 336 T C -0.957 173.561 174.700 -0.304 0.000 0.995 336 T CA -0.573 61.392 62.100 -0.225 0.000 0.970 336 T CB 1.599 70.379 68.868 -0.146 0.000 0.976 336 T HN 0.492 nan 8.240 nan 0.000 0.441 337 L N 2.165 123.372 121.223 -0.027 0.000 2.331 337 L HA 0.785 5.126 4.340 0.001 0.000 0.275 337 L C 0.141 177.016 176.870 0.008 0.000 1.022 337 L CA -0.760 54.090 54.840 0.016 0.000 0.812 337 L CB 1.892 44.072 42.059 0.201 0.000 1.257 337 L HN 0.616 nan 8.230 nan 0.000 0.435 338 S N 1.586 117.266 115.700 -0.033 0.000 2.677 338 S HA 0.295 4.765 4.470 0.001 0.000 0.283 338 S C -0.850 173.745 174.600 -0.008 0.000 1.159 338 S CA -0.761 57.433 58.200 -0.010 0.000 1.001 338 S CB 1.143 64.320 63.200 -0.037 0.000 1.032 338 S HN 0.603 nan 8.310 nan 0.000 0.487 339 N N 4.877 123.605 118.700 0.047 0.000 3.083 339 N HA 0.218 4.958 4.740 0.001 0.000 0.260 339 N C 1.314 176.844 175.510 0.033 0.000 1.163 339 N CA -0.730 52.360 53.050 0.066 0.000 1.060 339 N CB -0.298 38.284 38.487 0.159 0.000 1.345 339 N HN 0.800 nan 8.380 nan 0.000 0.515 340 I N -0.695 119.869 120.570 -0.010 0.000 2.335 340 I HA 0.026 4.197 4.170 0.001 0.000 0.251 340 I C 1.842 177.954 176.117 -0.007 0.000 1.129 340 I CA 1.262 62.552 61.300 -0.016 0.000 1.402 340 I CB -0.392 37.584 38.000 -0.041 0.000 1.069 340 I HN 0.275 nan 8.210 nan 0.000 0.424 341 G N 1.290 110.084 108.800 -0.009 0.000 2.470 341 G HA2 -0.268 3.693 3.960 0.001 0.000 0.220 341 G HA3 -0.268 3.693 3.960 0.001 0.000 0.220 341 G C 1.764 176.684 174.900 0.033 0.000 1.121 341 G CA 0.972 46.070 45.100 -0.003 0.000 0.766 341 G HN 0.636 nan 8.290 nan 0.000 0.553 342 S N 0.019 115.755 115.700 0.060 0.000 2.440 342 S HA -0.054 4.417 4.470 0.001 0.000 0.240 342 S C 2.085 176.711 174.600 0.042 0.000 1.014 342 S CA 1.319 59.560 58.200 0.069 0.000 0.980 342 S CB -0.216 63.031 63.200 0.079 0.000 0.775 342 S HN 0.423 nan 8.310 nan 0.000 0.499 343 I N -0.013 120.573 120.570 0.025 0.000 3.366 343 I HA 0.438 4.608 4.170 0.001 0.000 0.267 343 I C 1.379 177.498 176.117 0.004 0.000 1.149 343 I CA 0.408 61.717 61.300 0.015 0.000 1.436 343 I CB 0.432 38.439 38.000 0.012 0.000 1.379 343 I HN 0.527 nan 8.210 nan 0.000 0.460 344 G N -0.301 108.495 108.800 -0.007 0.000 2.430 344 G HA2 0.509 4.469 3.960 0.001 0.000 0.300 344 G HA3 0.509 4.469 3.960 0.001 0.000 0.300 344 G C -1.015 173.864 174.900 -0.036 0.000 1.330 344 G CA -0.049 45.039 45.100 -0.020 0.000 0.813 344 G HN 0.521 nan 8.290 nan 0.000 0.487 345 G N -2.180 106.590 108.800 -0.049 0.000 2.640 345 G HA2 0.512 4.472 3.960 0.001 0.000 0.686 345 G HA3 0.512 4.472 3.960 0.001 0.000 0.686 345 G C 0.282 175.115 174.900 -0.112 0.000 1.229 345 G CA 0.588 45.650 45.100 -0.065 0.000 0.796 345 G HN 2.030 nan 8.290 nan 0.000 0.654 346 T N -1.135 113.340 114.554 -0.130 0.000 3.507 346 T HA 0.491 4.841 4.350 0.001 0.000 0.197 346 T C 1.066 175.546 174.700 -0.366 0.000 0.847 346 T CA 0.700 62.634 62.100 -0.278 0.000 1.531 346 T CB 0.022 68.730 68.868 -0.266 0.000 1.834 346 T HN 0.707 nan 8.240 nan 0.000 0.433 347 Y N 2.043 122.288 120.300 -0.092 0.000 2.298 347 Y HA 0.678 5.228 4.550 0.001 0.000 0.329 347 Y C 0.763 176.603 175.900 -0.101 0.000 1.293 347 Y CA -0.243 57.791 58.100 -0.110 0.000 1.388 347 Y CB 0.612 39.009 38.460 -0.106 0.000 1.309 347 Y HN 0.850 nan 8.280 nan 0.000 0.544 348 A N 1.107 123.972 122.820 0.074 0.000 2.588 348 A HA 0.673 4.994 4.320 0.001 0.000 0.290 348 A C -1.494 176.084 177.584 -0.011 0.000 1.136 348 A CA -0.965 51.073 52.037 0.002 0.000 0.681 348 A CB 2.010 20.986 19.000 -0.041 0.000 1.282 348 A HN 0.512 nan 8.150 nan 0.000 0.421 349 K N 1.807 122.193 120.400 -0.024 0.000 2.626 349 K HA 0.378 4.698 4.320 0.001 0.000 0.223 349 K C -2.770 173.822 176.600 -0.014 0.000 0.992 349 K CA -1.397 54.877 56.287 -0.022 0.000 1.024 349 K CB 1.146 33.624 32.500 -0.038 0.000 1.225 349 K HN 0.631 nan 8.250 nan 0.000 0.498 350 P HA 0.173 nan 4.420 nan 0.000 0.276 350 P C -0.363 176.979 177.300 0.071 0.000 1.244 350 P CA -0.561 62.542 63.100 0.005 0.000 0.801 350 P CB 1.147 32.830 31.700 -0.029 0.000 1.006 351 V N 2.657 122.609 119.914 0.064 0.000 2.439 351 V HA 0.248 4.368 4.120 0.001 0.000 0.282 351 V C 0.888 177.095 176.094 0.187 0.000 1.039 351 V CA -0.737 61.652 62.300 0.149 0.000 0.913 351 V CB 0.944 32.792 31.823 0.043 0.000 0.983 351 V HN 0.393 nan 8.190 nan 0.000 0.460 352 I N 4.879 125.650 120.570 0.335 0.000 2.529 352 I HA 0.113 4.284 4.170 0.001 0.000 0.284 352 I C -0.390 175.747 176.117 0.034 0.000 1.082 352 I CA -0.315 61.004 61.300 0.030 0.000 1.406 352 I CB 0.812 38.671 38.000 -0.235 0.000 1.405 352 I HN 0.303 nan 8.210 nan 0.000 0.548 353 L N 9.240 130.454 121.223 -0.014 0.000 2.315 353 L HA 0.381 4.722 4.340 0.001 0.000 0.278 353 L C -2.088 174.775 176.870 -0.011 0.000 1.088 353 L CA -2.234 52.604 54.840 -0.003 0.000 0.899 353 L CB -0.363 41.690 42.059 -0.010 0.000 1.277 353 L HN 0.245 nan 8.230 nan 0.000 0.431 354 P HA -0.002 nan 4.420 nan 0.000 0.263 354 P C -1.942 175.354 177.300 -0.008 0.000 1.168 354 P CA -0.407 62.687 63.100 -0.009 0.000 0.759 354 P CB -0.015 31.685 31.700 -0.000 0.000 0.782 355 P HA 0.149 nan 4.420 nan 0.000 0.258 355 P C -0.111 177.171 177.300 -0.030 0.000 1.416 355 P CA 0.143 63.232 63.100 -0.019 0.000 0.927 355 P CB 0.309 32.001 31.700 -0.014 0.000 1.444 356 E N -0.028 120.153 120.200 -0.031 0.000 2.391 356 E HA 0.141 4.491 4.350 0.001 0.000 0.255 356 E C 0.911 177.469 176.600 -0.071 0.000 1.187 356 E CA -0.276 56.100 56.400 -0.040 0.000 0.941 356 E CB 1.078 30.755 29.700 -0.040 0.000 1.010 356 E HN -0.065 nan 8.360 nan 0.000 0.458 357 V N -2.652 117.214 119.914 -0.079 0.000 3.477 357 V HA 0.597 4.717 4.120 0.001 0.000 0.297 357 V C 0.136 176.158 176.094 -0.120 0.000 1.433 357 V CA 0.288 62.524 62.300 -0.106 0.000 1.052 357 V CB 0.157 31.913 31.823 -0.112 0.000 0.895 357 V HN 0.554 nan 8.190 nan 0.000 0.438 358 A N 0.058 122.803 122.820 -0.125 0.000 2.612 358 A HA 0.901 5.222 4.320 0.001 0.000 0.293 358 A C -1.476 175.896 177.584 -0.354 0.000 1.075 358 A CA -0.423 51.514 52.037 -0.167 0.000 0.680 358 A CB 2.300 21.248 19.000 -0.086 0.000 1.279 358 A HN 0.670 nan 8.150 nan 0.000 0.411 359 I N -0.134 120.276 120.570 -0.266 0.000 2.842 359 I HA 0.707 4.877 4.170 0.001 0.000 0.297 359 I C -0.242 175.843 176.117 -0.053 0.000 1.380 359 I CA -0.295 60.819 61.300 -0.311 0.000 1.018 359 I CB 2.279 40.177 38.000 -0.170 0.000 1.311 359 I HN 1.072 nan 8.210 nan 0.000 0.439 360 G N 4.185 112.895 108.800 -0.150 0.000 2.519 360 G HA2 0.813 4.774 3.960 0.001 0.000 0.307 360 G HA3 0.813 4.774 3.960 0.001 0.000 0.307 360 G C -1.750 172.900 174.900 -0.418 0.000 1.266 360 G CA -0.557 44.304 45.100 -0.398 0.000 0.970 360 G HN 0.819 nan 8.290 nan 0.000 0.481 361 A N 0.994 123.550 122.820 -0.441 0.000 2.331 361 A HA 0.780 5.101 4.320 0.001 0.000 0.320 361 A C -0.468 176.894 177.584 -0.369 0.000 1.138 361 A CA -0.548 51.304 52.037 -0.309 0.000 0.790 361 A CB 0.893 19.781 19.000 -0.187 0.000 1.206 361 A HN 0.649 nan 8.150 nan 0.000 0.470 362 L N 2.897 123.953 121.223 -0.278 0.000 2.282 362 L HA 0.617 4.958 4.340 0.001 0.000 0.288 362 L C 1.026 177.794 176.870 -0.171 0.000 1.033 362 L CA -0.525 54.158 54.840 -0.262 0.000 0.807 362 L CB 1.600 43.518 42.059 -0.235 0.000 1.209 362 L HN 0.843 nan 8.230 nan 0.000 0.423 363 G N 1.504 110.185 108.800 -0.199 0.000 2.531 363 G HA2 0.431 4.392 3.960 0.001 0.000 0.281 363 G HA3 0.431 4.392 3.960 0.001 0.000 0.281 363 G C -0.418 174.410 174.900 -0.119 0.000 1.382 363 G CA -0.409 44.590 45.100 -0.169 0.000 1.045 363 G HN 0.465 nan 8.290 nan 0.000 0.533 364 T N 0.916 115.403 114.554 -0.112 0.000 2.869 364 T HA 0.319 4.670 4.350 0.001 0.000 0.295 364 T C 0.554 175.191 174.700 -0.106 0.000 0.987 364 T CA 0.006 62.059 62.100 -0.079 0.000 1.109 364 T CB 0.872 69.701 68.868 -0.065 0.000 0.932 364 T HN 0.245 nan 8.240 nan 0.000 0.518 365 I N 3.140 123.648 120.570 -0.103 0.000 2.533 365 I HA 0.268 4.438 4.170 0.001 0.000 0.284 365 I C 0.451 176.510 176.117 -0.095 0.000 1.109 365 I CA -0.013 61.207 61.300 -0.134 0.000 1.412 365 I CB 0.341 38.211 38.000 -0.216 0.000 1.396 365 I HN 0.465 nan 8.210 nan 0.000 0.543 366 K N 5.275 125.618 120.400 -0.095 0.000 2.468 366 K HA 0.658 4.979 4.320 0.001 0.000 0.252 366 K C -0.945 175.614 176.600 -0.068 0.000 0.932 366 K CA -0.560 55.683 56.287 -0.073 0.000 0.794 366 K CB 1.921 34.375 32.500 -0.077 0.000 1.241 366 K HN 0.656 nan 8.250 nan 0.000 0.428 367 A N 5.159 127.947 122.820 -0.053 0.000 2.396 367 A HA 0.466 4.787 4.320 0.001 0.000 0.279 367 A C -0.819 176.732 177.584 -0.055 0.000 1.165 367 A CA -0.166 51.841 52.037 -0.050 0.000 0.824 367 A CB -0.328 18.650 19.000 -0.037 0.000 1.100 367 A HN 0.653 nan 8.150 nan 0.000 0.516 368 L N 3.527 124.712 121.223 -0.063 0.000 2.354 368 L HA 0.481 4.821 4.340 0.001 0.000 0.264 368 L C -2.494 174.325 176.870 -0.084 0.000 1.008 368 L CA -2.410 52.387 54.840 -0.072 0.000 0.819 368 L CB 2.688 44.701 42.059 -0.076 0.000 1.339 368 L HN 0.383 nan 8.230 nan 0.000 0.420 369 P HA 0.293 nan 4.420 nan 0.000 0.276 369 P C -1.153 176.021 177.300 -0.211 0.000 1.253 369 P CA -0.339 62.676 63.100 -0.142 0.000 0.766 369 P CB 0.639 32.250 31.700 -0.149 0.000 0.845 370 R N 2.547 122.927 120.500 -0.200 0.000 2.725 370 R HA 0.500 4.841 4.340 0.001 0.000 0.277 370 R C -0.577 175.634 176.300 -0.148 0.000 0.987 370 R CA -0.868 55.109 56.100 -0.206 0.000 0.901 370 R CB 1.022 31.268 30.300 -0.088 0.000 1.207 370 R HN 0.280 nan 8.270 nan 0.000 0.463 371 F N 2.001 121.946 119.950 -0.007 0.000 2.389 371 F HA 0.250 4.777 4.527 0.001 0.000 0.337 371 F C 1.385 177.181 175.800 -0.007 0.000 1.112 371 F CA -0.415 57.582 58.000 -0.005 0.000 1.192 371 F CB 0.601 39.600 39.000 -0.003 0.000 1.185 371 F HN 0.447 nan 8.300 nan 0.000 0.552 372 N N 0.829 119.656 118.700 0.211 0.000 2.592 372 N HA 0.176 4.916 4.740 0.001 0.000 0.292 372 N C 0.460 176.011 175.510 0.068 0.000 1.260 372 N CA -0.578 52.534 53.050 0.103 0.000 0.910 372 N CB 0.398 38.925 38.487 0.066 0.000 1.257 372 N HN 0.598 nan 8.380 nan 0.000 0.569 373 E N 0.122 120.345 120.200 0.039 0.000 2.147 373 E HA -0.225 4.126 4.350 0.001 0.000 0.199 373 E C 1.015 177.617 176.600 0.003 0.000 1.005 373 E CA 1.506 57.917 56.400 0.019 0.000 0.810 373 E CB -0.102 29.608 29.700 0.017 0.000 0.736 373 E HN 0.560 nan 8.360 nan 0.000 0.460 374 K N -0.929 119.477 120.400 0.010 0.000 2.362 374 K HA -0.058 4.263 4.320 0.001 0.000 0.200 374 K C 1.217 177.801 176.600 -0.026 0.000 1.046 374 K CA 0.613 56.898 56.287 -0.002 0.000 0.952 374 K CB 0.172 32.679 32.500 0.010 0.000 0.753 374 K HN 0.297 nan 8.250 nan 0.000 0.466 375 G N 1.449 110.230 108.800 -0.033 0.000 2.141 375 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 375 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 375 G C -0.445 174.427 174.900 -0.047 0.000 0.982 375 G CA 0.103 45.117 45.100 -0.143 0.000 0.662 375 G HN 0.363 nan 8.290 nan 0.000 0.527 376 E N -0.822 119.433 120.200 0.092 0.000 2.280 376 E HA 0.554 4.904 4.350 0.001 0.000 0.264 376 E C 0.210 176.982 176.600 0.285 0.000 1.064 376 E CA -0.831 55.666 56.400 0.162 0.000 0.900 376 E CB 1.907 31.657 29.700 0.085 0.000 1.123 376 E HN 0.075 nan 8.360 nan 0.000 0.418 377 V N 2.634 122.678 119.914 0.216 0.000 2.372 377 V HA 0.067 4.187 4.120 0.001 0.000 0.261 377 V C -0.228 175.887 176.094 0.034 0.000 1.055 377 V CA -0.486 61.871 62.300 0.095 0.000 0.930 377 V CB -0.340 31.496 31.823 0.021 0.000 1.031 377 V HN 0.754 nan 8.190 nan 0.000 0.479 378 C N 4.378 123.689 119.300 0.018 0.000 2.335 378 C HA 0.418 4.878 4.460 0.001 0.000 0.363 378 C C 0.675 175.648 174.990 -0.029 0.000 1.198 378 C CA -1.222 57.797 59.018 0.001 0.000 2.279 378 C CB 0.784 28.530 27.740 0.011 0.000 2.334 378 C HN 0.801 nan 8.230 nan 0.000 0.559 379 K N 1.284 121.670 120.400 -0.023 0.000 2.379 379 K HA 0.477 4.798 4.320 0.001 0.000 0.284 379 K C -0.422 176.158 176.600 -0.033 0.000 1.044 379 K CA 0.149 56.417 56.287 -0.031 0.000 0.974 379 K CB 0.298 32.784 32.500 -0.023 0.000 0.962 379 K HN 0.873 nan 8.250 nan 0.000 0.474 380 A N 4.136 126.929 122.820 -0.044 0.000 2.359 380 A HA 0.241 4.561 4.320 0.001 0.000 0.303 380 A C -1.201 176.351 177.584 -0.054 0.000 1.066 380 A CA -0.732 51.277 52.037 -0.046 0.000 0.730 380 A CB 1.558 20.529 19.000 -0.048 0.000 1.211 380 A HN 0.662 nan 8.150 nan 0.000 0.439 381 Q N 1.899 121.666 119.800 -0.055 0.000 2.369 381 Q HA 0.421 4.762 4.340 0.001 0.000 0.247 381 Q C -0.695 175.253 176.000 -0.087 0.000 1.083 381 Q CA 0.329 56.091 55.803 -0.069 0.000 0.905 381 Q CB -0.019 28.680 28.738 -0.065 0.000 1.305 381 Q HN 0.572 nan 8.270 nan 0.000 0.465 382 I N 3.338 123.853 120.570 -0.092 0.000 2.441 382 I HA 0.467 4.637 4.170 0.001 0.000 0.295 382 I C -0.274 175.770 176.117 -0.122 0.000 0.994 382 I CA -0.596 60.646 61.300 -0.096 0.000 1.144 382 I CB 1.506 39.454 38.000 -0.086 0.000 1.314 382 I HN 0.650 nan 8.210 nan 0.000 0.445 383 M N 5.714 125.236 119.600 -0.130 0.000 2.518 383 M HA 0.449 4.929 4.480 0.001 0.000 0.300 383 M C -1.432 174.753 176.300 -0.192 0.000 1.175 383 M CA -0.501 54.702 55.300 -0.161 0.000 0.890 383 M CB 2.478 34.990 32.600 -0.147 0.000 1.710 383 M HN 0.525 nan 8.290 nan 0.000 0.453 384 N N 1.424 119.948 118.700 -0.294 0.000 2.456 384 N HA 0.640 5.381 4.740 0.001 0.000 0.296 384 N C -1.556 173.763 175.510 -0.319 0.000 1.102 384 N CA -0.662 52.141 53.050 -0.412 0.000 0.924 384 N CB 2.571 40.480 38.487 -0.962 0.000 1.186 384 N HN 0.349 nan 8.380 nan 0.000 0.492 385 V N 0.727 120.497 119.914 -0.240 0.000 2.709 385 V HA 0.613 4.734 4.120 0.001 0.000 0.308 385 V C -1.202 174.704 176.094 -0.314 0.000 1.062 385 V CA -0.326 61.758 62.300 -0.360 0.000 0.901 385 V CB 1.827 33.424 31.823 -0.377 0.000 1.003 385 V HN 0.744 nan 8.190 nan 0.000 0.425 386 S N 5.710 121.156 115.700 -0.423 0.000 2.519 386 S HA 0.631 5.102 4.470 0.001 0.000 0.309 386 S C -1.423 172.964 174.600 -0.355 0.000 1.100 386 S CA -0.429 57.626 58.200 -0.241 0.000 1.059 386 S CB 1.169 64.321 63.200 -0.080 0.000 1.008 386 S HN 0.716 nan 8.310 nan 0.000 0.478 387 W N 1.456 122.783 121.300 0.045 0.000 2.573 387 W HA 0.607 5.268 4.660 0.001 0.000 0.326 387 W C 0.112 176.652 176.519 0.036 0.000 1.049 387 W CA -0.555 56.815 57.345 0.042 0.000 1.220 387 W CB 1.442 30.987 29.460 0.142 0.000 1.373 387 W HN 0.428 nan 8.180 nan 0.000 0.507 388 S N 1.703 117.544 115.700 0.235 0.000 2.501 388 S HA 0.897 5.368 4.470 0.001 0.000 0.301 388 S C -0.571 174.094 174.600 0.109 0.000 1.096 388 S CA -0.734 57.566 58.200 0.167 0.000 1.063 388 S CB 1.595 64.899 63.200 0.173 0.000 1.042 388 S HN 0.547 nan 8.310 nan 0.000 0.494 389 A N 1.324 124.207 122.820 0.105 0.000 2.539 389 A HA 0.625 4.945 4.320 0.001 0.000 0.296 389 A C -1.339 176.233 177.584 -0.020 0.000 1.073 389 A CA -0.732 51.314 52.037 0.014 0.000 0.700 389 A CB 1.108 20.130 19.000 0.037 0.000 1.296 389 A HN 0.642 nan 8.150 nan 0.000 0.405 390 D N 0.676 121.019 120.400 -0.095 0.000 2.383 390 D HA 0.034 4.674 4.640 0.001 0.000 0.245 390 D C 0.665 176.964 176.300 -0.001 0.000 1.263 390 D CA 0.252 54.208 54.000 -0.073 0.000 0.936 390 D CB 0.034 40.775 40.800 -0.098 0.000 1.053 390 D HN 0.571 nan 8.370 nan 0.000 0.507 391 H N 4.077 123.147 119.070 -0.001 0.000 2.567 391 H HA 0.049 4.605 4.556 0.001 0.000 0.276 391 H C 1.394 176.694 175.328 -0.046 0.000 1.016 391 H CA 0.606 56.637 56.048 -0.028 0.000 1.186 391 H CB 0.392 30.162 29.762 0.012 0.000 1.351 391 H HN 0.451 nan 8.280 nan 0.000 0.605 392 R N -0.111 120.452 120.500 0.106 0.000 2.127 392 R HA -0.114 4.226 4.340 0.001 0.000 0.238 392 R C 1.716 178.026 176.300 0.017 0.000 1.134 392 R CA 2.021 58.156 56.100 0.059 0.000 0.975 392 R CB 0.146 30.461 30.300 0.024 0.000 0.865 392 R HN 0.479 nan 8.270 nan 0.000 0.447 393 I N -4.870 115.677 120.570 -0.038 0.000 4.983 393 I HA 0.248 4.418 4.170 0.001 0.000 0.346 393 I C -0.180 175.867 176.117 -0.117 0.000 1.261 393 I CA -0.377 60.883 61.300 -0.066 0.000 1.406 393 I CB 0.769 38.723 38.000 -0.076 0.000 1.529 393 I HN -0.214 nan 8.210 nan 0.000 0.524 394 I N 4.113 124.572 120.570 -0.186 0.000 2.330 394 I HA 0.309 4.479 4.170 0.001 0.000 0.289 394 I C -0.593 175.229 176.117 -0.491 0.000 1.001 394 I CA -0.615 60.529 61.300 -0.260 0.000 1.193 394 I CB 0.943 38.802 38.000 -0.236 0.000 1.345 394 I HN 0.178 nan 8.210 nan 0.000 0.461 395 D N 4.338 124.484 120.400 -0.423 0.000 2.451 395 D HA 0.237 4.878 4.640 0.001 0.000 0.259 395 D C 1.306 177.260 176.300 -0.578 0.000 1.201 395 D CA -0.591 53.065 54.000 -0.573 0.000 1.028 395 D CB 0.745 41.385 40.800 -0.268 0.000 1.095 395 D HN 0.474 nan 8.370 nan 0.000 0.539 396 G N -0.834 107.626 108.800 -0.566 0.000 2.402 396 G HA2 -0.085 3.876 3.960 0.001 0.000 0.216 396 G HA3 -0.085 3.876 3.960 0.001 0.000 0.216 396 G C 1.482 176.222 174.900 -0.266 0.000 1.162 396 G CA 1.024 45.845 45.100 -0.464 0.000 0.777 396 G HN 0.645 nan 8.290 nan 0.000 0.539 397 A N 0.343 123.044 122.820 -0.198 0.000 1.940 397 A HA -0.034 4.287 4.320 0.001 0.000 0.219 397 A C 2.507 179.954 177.584 -0.228 0.000 1.176 397 A CA 2.470 54.413 52.037 -0.157 0.000 0.631 397 A CB -0.843 18.108 19.000 -0.082 0.000 0.814 397 A HN 0.303 nan 8.150 nan 0.000 0.446 398 T N -0.419 113.988 114.554 -0.245 0.000 2.812 398 T HA -0.076 4.274 4.350 0.001 0.000 0.264 398 T C 1.895 176.325 174.700 -0.450 0.000 1.042 398 T CA 1.494 63.413 62.100 -0.303 0.000 1.140 398 T CB -0.375 68.390 68.868 -0.172 0.000 0.870 398 T HN 0.200 nan 8.240 nan 0.000 0.445 399 V N 1.153 120.836 119.914 -0.384 0.000 2.343 399 V HA -0.156 3.964 4.120 0.001 0.000 0.247 399 V C 2.665 178.401 176.094 -0.595 0.000 1.051 399 V CA 1.700 63.757 62.300 -0.405 0.000 1.036 399 V CB -0.943 30.736 31.823 -0.240 0.000 0.654 399 V HN 0.419 nan 8.190 nan 0.000 0.451 400 S N -0.267 115.019 115.700 -0.690 0.000 2.363 400 S HA -0.226 4.244 4.470 0.001 0.000 0.218 400 S C 2.220 176.587 174.600 -0.389 0.000 1.035 400 S CA 1.823 59.580 58.200 -0.737 0.000 1.043 400 S CB -0.257 62.699 63.200 -0.406 0.000 0.986 400 S HN 0.519 nan 8.310 nan 0.000 0.423 401 R N -0.446 119.835 120.500 -0.364 0.000 2.096 401 R HA -0.155 4.185 4.340 0.001 0.000 0.240 401 R C 2.178 178.155 176.300 -0.540 0.000 1.139 401 R CA 1.905 57.790 56.100 -0.359 0.000 0.952 401 R CB -0.811 29.300 30.300 -0.316 0.000 0.854 401 R HN 0.558 nan 8.270 nan 0.000 0.436 402 F N 1.364 120.699 119.950 -1.025 0.000 2.126 402 F HA -0.261 4.267 4.527 0.001 0.000 0.299 402 F C 2.629 178.233 175.800 -0.327 0.000 1.096 402 F CA 1.937 59.476 58.000 -0.768 0.000 1.255 402 F CB -0.545 37.996 39.000 -0.765 0.000 0.997 402 F HN -0.083 nan 8.300 nan 0.000 0.479 403 S N 0.419 115.858 115.700 -0.435 0.000 2.356 403 S HA -0.212 4.258 4.470 0.001 0.000 0.223 403 S C 1.914 176.557 174.600 0.071 0.000 1.032 403 S CA 1.692 59.796 58.200 -0.160 0.000 1.005 403 S CB -0.586 62.769 63.200 0.258 0.000 0.867 403 S HN 0.543 nan 8.310 nan 0.000 0.449 404 N N 1.377 120.095 118.700 0.030 0.000 2.205 404 N HA -0.074 4.667 4.740 0.001 0.000 0.186 404 N C 1.562 177.059 175.510 -0.022 0.000 1.015 404 N CA 1.116 54.195 53.050 0.048 0.000 0.862 404 N CB -0.651 37.858 38.487 0.037 0.000 0.986 404 N HN 0.429 nan 8.380 nan 0.000 0.429 405 L N -0.749 120.420 121.223 -0.090 0.000 2.049 405 L HA 0.027 4.368 4.340 0.001 0.000 0.203 405 L C 2.165 178.918 176.870 -0.195 0.000 1.074 405 L CA 1.273 56.015 54.840 -0.163 0.000 0.749 405 L CB -0.888 41.152 42.059 -0.033 0.000 0.907 405 L HN 0.208 nan 8.230 nan 0.000 0.439 406 W N 1.290 122.404 121.300 -0.310 0.000 2.304 406 W HA -0.318 4.342 4.660 0.001 0.000 0.315 406 W C 2.675 179.216 176.519 0.036 0.000 1.233 406 W CA 2.981 60.254 57.345 -0.119 0.000 1.261 406 W CB -0.228 29.012 29.460 -0.366 0.000 1.150 406 W HN 0.199 nan 8.180 nan 0.000 0.494 407 K N 0.174 120.642 120.400 0.113 0.000 2.057 407 K HA -0.191 4.129 4.320 0.001 0.000 0.206 407 K C 2.256 178.776 176.600 -0.135 0.000 1.050 407 K CA 2.056 58.332 56.287 -0.019 0.000 0.935 407 K CB -0.711 31.877 32.500 0.147 0.000 0.715 407 K HN 0.268 nan 8.250 nan 0.000 0.439 408 S N -0.411 115.209 115.700 -0.133 0.000 2.447 408 S HA -0.130 4.340 4.470 0.001 0.000 0.233 408 S C 1.773 176.239 174.600 -0.224 0.000 1.006 408 S CA 0.516 58.590 58.200 -0.211 0.000 0.957 408 S CB -0.477 62.631 63.200 -0.154 0.000 0.773 408 S HN 0.326 nan 8.310 nan 0.000 0.507 409 Y N 1.427 121.672 120.300 -0.091 0.000 2.439 409 Y HA 0.288 4.838 4.550 0.001 0.000 0.292 409 Y C 1.994 177.810 175.900 -0.140 0.000 1.130 409 Y CA -0.005 58.062 58.100 -0.055 0.000 1.254 409 Y CB -0.297 38.161 38.460 -0.004 0.000 1.000 409 Y HN 0.300 nan 8.280 nan 0.000 0.554 410 L N -1.478 119.693 121.223 -0.087 0.000 2.357 410 L HA 0.022 4.362 4.340 0.001 0.000 0.211 410 L C 1.929 178.714 176.870 -0.142 0.000 1.075 410 L CA 0.506 55.264 54.840 -0.136 0.000 0.830 410 L CB -0.142 41.746 42.059 -0.284 0.000 0.996 410 L HN 0.020 nan 8.230 nan 0.000 0.467 411 E N 0.585 120.678 120.200 -0.178 0.000 2.208 411 E HA -0.024 4.327 4.350 0.001 0.000 0.193 411 E C 0.051 176.513 176.600 -0.229 0.000 0.988 411 E CA 0.540 56.832 56.400 -0.180 0.000 0.828 411 E CB 0.301 29.895 29.700 -0.176 0.000 0.763 411 E HN 0.450 nan 8.360 nan 0.000 0.478 412 N N 0.680 119.185 118.700 -0.326 0.000 2.791 412 N HA 0.124 4.864 4.740 0.001 0.000 0.265 412 N C -2.478 172.926 175.510 -0.177 0.000 1.580 412 N CA -0.951 51.843 53.050 -0.427 0.000 0.809 412 N CB 1.471 39.236 38.487 -1.204 0.000 1.178 412 N HN -0.033 nan 8.380 nan 0.000 0.499 413 P HA -0.060 nan 4.420 nan 0.000 0.231 413 P C 1.277 178.658 177.300 0.135 0.000 1.158 413 P CA 0.627 63.752 63.100 0.041 0.000 0.763 413 P CB 0.362 32.047 31.700 -0.024 0.000 0.805 414 A N -1.262 121.662 122.820 0.174 0.000 1.968 414 A HA -0.147 4.173 4.320 0.001 0.000 0.217 414 A C 1.717 179.524 177.584 0.372 0.000 1.169 414 A CA 0.975 53.156 52.037 0.239 0.000 0.638 414 A CB -1.567 17.575 19.000 0.237 0.000 0.812 414 A HN 0.034 nan 8.150 nan 0.000 0.446 415 F N -0.022 120.009 119.950 0.135 0.000 2.154 415 F HA -0.194 4.333 4.527 0.001 0.000 0.301 415 F C 2.414 178.363 175.800 0.248 0.000 1.087 415 F CA 1.101 59.229 58.000 0.213 0.000 1.274 415 F CB -0.790 38.370 39.000 0.266 0.000 1.009 415 F HN 0.167 nan 8.300 nan 0.000 0.485 416 M N -1.006 118.806 119.600 0.354 0.000 2.159 416 M HA -0.225 4.256 4.480 0.001 0.000 0.263 416 M C 2.329 178.661 176.300 0.054 0.000 1.063 416 M CA 1.257 56.583 55.300 0.043 0.000 1.110 416 M CB -0.610 31.974 32.600 -0.026 0.000 1.374 416 M HN 0.143 nan 8.290 nan 0.000 0.411 417 L N 0.149 121.433 121.223 0.102 0.000 2.189 417 L HA -0.248 4.093 4.340 0.001 0.000 0.214 417 L C 2.311 179.214 176.870 0.055 0.000 1.097 417 L CA 1.023 55.907 54.840 0.074 0.000 0.764 417 L CB -0.326 41.783 42.059 0.083 0.000 0.900 417 L HN 0.404 nan 8.230 nan 0.000 0.436 418 L N -0.680 120.582 121.223 0.065 0.000 2.109 418 L HA -0.178 4.163 4.340 0.001 0.000 0.207 418 L C 1.147 178.037 176.870 0.032 0.000 1.086 418 L CA 1.349 56.213 54.840 0.040 0.000 0.760 418 L CB -0.078 41.998 42.059 0.028 0.000 0.910 418 L HN 0.328 nan 8.230 nan 0.000 0.437 419 D N -0.563 119.859 120.400 0.037 0.000 2.440 419 D HA 0.226 4.867 4.640 0.001 0.000 0.216 419 D C 0.304 176.611 176.300 0.013 0.000 1.150 419 D CA 0.051 54.067 54.000 0.027 0.000 0.832 419 D CB 0.574 41.400 40.800 0.043 0.000 0.992 419 D HN 0.223 nan 8.370 nan 0.000 0.502 420 L N 0.636 121.866 121.223 0.010 0.000 2.375 420 L HA 0.350 4.690 4.340 0.001 0.000 0.271 420 L C 0.744 177.620 176.870 0.011 0.000 1.107 420 L CA -0.234 54.611 54.840 0.008 0.000 0.806 420 L CB 1.159 43.224 42.059 0.010 0.000 1.146 420 L HN -0.387 nan 8.230 nan 0.000 0.447 421 K N 0.000 120.406 120.400 0.009 0.000 2.780 421 K HA 0.000 4.321 4.320 0.001 0.000 0.191 421 K CA 0.000 56.292 56.287 0.008 0.000 0.838 421 K CB 0.000 32.503 32.500 0.004 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543