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_E DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.003 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 0.950 121.348 120.400 -0.003 0.000 2.557 189 K HA 0.349 4.669 4.320 0.000 0.000 0.257 189 K C -1.490 175.109 176.600 -0.003 0.000 0.933 189 K CA -0.611 55.674 56.287 -0.002 0.000 0.820 189 K CB 2.318 34.817 32.500 -0.002 0.000 1.330 189 K HN 0.062 nan 8.250 nan 0.000 0.432 190 D N 1.334 121.732 120.400 -0.003 0.000 2.382 190 D HA 0.190 4.830 4.640 0.000 0.000 0.240 190 D C -0.069 176.230 176.300 -0.003 0.000 1.146 190 D CA 0.448 54.445 54.000 -0.004 0.000 0.897 190 D CB 0.648 41.446 40.800 -0.004 0.000 1.197 190 D HN 0.231 nan 8.370 nan 0.000 0.432 191 R N 0.453 120.951 120.500 -0.004 0.000 2.531 191 R HA 0.282 4.622 4.340 0.000 0.000 0.293 191 R C -1.312 174.986 176.300 -0.003 0.000 1.124 191 R CA -0.474 55.624 56.100 -0.003 0.000 0.945 191 R CB 0.889 31.187 30.300 -0.003 0.000 1.195 191 R HN 0.349 nan 8.270 nan 0.000 0.433 192 T N 2.874 117.427 114.554 -0.002 0.000 2.882 192 T HA 0.272 4.622 4.350 0.000 0.000 0.287 192 T C -0.573 174.128 174.700 0.001 0.000 0.992 192 T CA -0.277 61.822 62.100 -0.001 0.000 1.076 192 T CB 1.183 70.051 68.868 -0.000 0.000 0.961 192 T HN 0.487 nan 8.240 nan 0.000 0.490 193 E N 2.574 122.775 120.200 0.002 0.000 2.528 193 E HA 0.254 4.604 4.350 0.000 0.000 0.277 193 E C -2.495 174.112 176.600 0.010 0.000 0.980 193 E CA -1.566 54.838 56.400 0.007 0.000 0.796 193 E CB 1.233 30.935 29.700 0.003 0.000 1.427 193 E HN 0.424 nan 8.360 nan 0.000 0.394 194 P HA -0.114 nan 4.420 nan 0.000 0.264 194 P C -0.606 176.715 177.300 0.034 0.000 1.156 194 P CA 0.167 63.279 63.100 0.021 0.000 0.756 194 P CB 0.374 32.087 31.700 0.021 0.000 0.764 195 V N 4.675 124.611 119.914 0.037 0.000 2.439 195 V HA 0.067 4.187 4.120 0.000 0.000 0.271 195 V C 0.859 177.007 176.094 0.090 0.000 1.040 195 V CA 0.339 62.676 62.300 0.062 0.000 1.002 195 V CB 0.056 31.909 31.823 0.050 0.000 1.000 195 V HN 0.465 nan 8.190 nan 0.000 0.477 196 K N 3.314 123.804 120.400 0.149 0.000 2.156 196 K HA 0.616 4.936 4.320 0.000 0.000 0.254 196 K C 1.314 177.981 176.600 0.112 0.000 0.950 196 K CA 0.267 56.629 56.287 0.125 0.000 0.849 196 K CB 1.596 34.169 32.500 0.123 0.000 1.100 196 K HN 0.728 nan 8.250 nan 0.000 0.434 197 G N 2.493 111.325 108.800 0.053 0.000 2.860 197 G HA2 -0.399 3.561 3.960 0.000 0.000 0.347 197 G HA3 -0.399 3.561 3.960 0.000 0.000 0.347 197 G C 0.946 175.827 174.900 -0.031 0.000 1.146 197 G CA 1.402 46.512 45.100 0.017 0.000 1.064 197 G HN 0.663 nan 8.290 nan 0.000 0.857 198 F N 1.165 121.016 119.950 -0.164 0.000 2.456 198 F HA 0.201 4.728 4.527 0.000 0.000 0.298 198 F C 2.646 178.320 175.800 -0.209 0.000 1.104 198 F CA 1.571 59.446 58.000 -0.207 0.000 1.435 198 F CB 0.088 38.931 39.000 -0.261 0.000 1.078 198 F HN 0.443 nan 8.300 nan 0.000 0.546 199 H N -1.122 118.046 119.070 0.164 0.000 2.547 199 H HA -0.018 4.538 4.556 -0.000 0.000 0.272 199 H C 1.957 177.312 175.328 0.045 0.000 0.989 199 H CA 0.617 56.727 56.048 0.102 0.000 1.214 199 H CB 0.047 29.853 29.762 0.074 0.000 1.389 199 H HN 0.125 nan 8.280 nan 0.000 0.577 200 K N 0.605 121.054 120.400 0.081 0.000 2.097 200 K HA -0.072 4.248 4.320 0.000 0.000 0.205 200 K C 2.435 179.030 176.600 -0.009 0.000 1.050 200 K CA 0.837 57.137 56.287 0.021 0.000 0.938 200 K CB -0.052 32.434 32.500 -0.023 0.000 0.718 200 K HN 0.263 nan 8.250 nan 0.000 0.442 201 A N 1.540 124.327 122.820 -0.054 0.000 1.908 201 A HA -0.222 4.098 4.320 0.000 0.000 0.218 201 A C 2.101 179.691 177.584 0.010 0.000 1.181 201 A CA 1.653 53.655 52.037 -0.057 0.000 0.627 201 A CB -0.463 18.465 19.000 -0.119 0.000 0.818 201 A HN 0.292 nan 8.150 nan 0.000 0.445 202 M N -0.521 119.113 119.600 0.057 0.000 2.175 202 M HA -0.099 4.381 4.480 0.000 0.000 0.264 202 M C 1.911 178.238 176.300 0.045 0.000 1.063 202 M CA 1.367 56.708 55.300 0.067 0.000 1.119 202 M CB -0.166 32.498 32.600 0.105 0.000 1.377 202 M HN 0.248 nan 8.290 nan 0.000 0.415 203 V N 0.604 120.544 119.914 0.043 0.000 2.287 203 V HA -0.322 3.798 4.120 0.000 0.000 0.248 203 V C 2.185 178.288 176.094 0.016 0.000 1.053 203 V CA 1.996 64.312 62.300 0.027 0.000 1.027 203 V CB -0.713 31.126 31.823 0.026 0.000 0.646 203 V HN 0.466 nan 8.190 nan 0.000 0.447 204 K N -0.491 119.914 120.400 0.008 0.000 2.026 204 K HA -0.143 4.177 4.320 0.000 0.000 0.208 204 K C 2.302 178.907 176.600 0.008 0.000 1.048 204 K CA 1.952 58.240 56.287 0.002 0.000 0.929 204 K CB -0.407 32.087 32.500 -0.012 0.000 0.713 204 K HN 0.484 nan 8.250 nan 0.000 0.439 205 T N 1.021 115.583 114.554 0.012 0.000 2.668 205 T HA -0.114 4.236 4.350 0.000 0.000 0.262 205 T C 1.747 176.461 174.700 0.024 0.000 1.045 205 T CA 1.271 63.382 62.100 0.019 0.000 1.152 205 T CB -0.061 68.822 68.868 0.025 0.000 0.864 205 T HN 0.100 nan 8.240 nan 0.000 0.419 206 M N 1.468 121.082 119.600 0.024 0.000 2.202 206 M HA -0.017 4.463 4.480 0.000 0.000 0.262 206 M C 2.561 178.872 176.300 0.018 0.000 1.063 206 M CA 1.126 56.438 55.300 0.020 0.000 1.097 206 M CB -1.523 31.084 32.600 0.013 0.000 1.382 206 M HN 0.134 nan 8.290 nan 0.000 0.413 207 S N 0.839 116.548 115.700 0.016 0.000 2.382 207 S HA -0.043 4.427 4.470 0.000 0.000 0.228 207 S C 2.041 176.654 174.600 0.021 0.000 1.027 207 S CA 1.337 59.546 58.200 0.014 0.000 0.991 207 S CB -0.228 62.978 63.200 0.010 0.000 0.823 207 S HN 0.592 nan 8.310 nan 0.000 0.469 208 A N 1.064 123.897 122.820 0.023 0.000 2.014 208 A HA 0.317 4.637 4.320 0.000 0.000 0.218 208 A C 2.215 179.825 177.584 0.043 0.000 1.163 208 A CA 1.254 53.306 52.037 0.025 0.000 0.652 208 A CB -0.743 18.268 19.000 0.018 0.000 0.808 208 A HN 0.486 nan 8.150 nan 0.000 0.449 209 A N -0.191 122.665 122.820 0.059 0.000 2.125 209 A HA 0.010 4.330 4.320 0.000 0.000 0.219 209 A C 1.926 179.595 177.584 0.141 0.000 1.156 209 A CA 1.129 53.236 52.037 0.116 0.000 0.671 209 A CB -0.577 18.501 19.000 0.131 0.000 0.794 209 A HN 0.487 nan 8.150 nan 0.000 0.459 210 L N -1.089 120.179 121.223 0.074 0.000 2.362 210 L HA -0.124 4.216 4.340 0.000 0.000 0.219 210 L C 2.016 178.928 176.870 0.071 0.000 1.134 210 L CA 1.103 55.979 54.840 0.060 0.000 0.807 210 L CB -0.225 41.852 42.059 0.029 0.000 0.927 210 L HN 0.327 nan 8.230 nan 0.000 0.447 211 K N 0.039 120.476 120.400 0.063 0.000 2.487 211 K HA 0.146 4.466 4.320 0.000 0.000 0.192 211 K C 0.185 176.819 176.600 0.056 0.000 1.027 211 K CA 0.316 56.632 56.287 0.047 0.000 1.054 211 K CB 0.220 32.737 32.500 0.029 0.000 0.824 211 K HN 0.256 nan 8.250 nan 0.000 0.510 212 I N 2.452 123.079 120.570 0.095 0.000 2.330 212 I HA 0.180 4.350 4.170 0.000 0.000 0.289 212 I C -2.493 173.710 176.117 0.143 0.000 1.001 212 I CA -2.751 58.583 61.300 0.057 0.000 1.193 212 I CB 1.472 39.436 38.000 -0.059 0.000 1.345 212 I HN -0.279 nan 8.210 nan 0.000 0.461 213 P HA 0.152 nan 4.420 nan 0.000 0.275 213 P C -1.061 176.347 177.300 0.180 0.000 1.276 213 P CA -0.111 63.080 63.100 0.152 0.000 0.782 213 P CB 0.079 31.841 31.700 0.103 0.000 0.851 214 H N 2.539 121.680 119.070 0.118 0.000 2.562 214 H HA 0.377 4.933 4.556 0.000 0.000 0.314 214 H C -0.574 174.889 175.328 0.224 0.000 1.079 214 H CA -0.080 56.050 56.048 0.136 0.000 1.349 214 H CB 0.128 29.933 29.762 0.071 0.000 1.432 214 H HN 0.302 nan 8.280 nan 0.000 0.479 215 F N 2.617 122.678 119.950 0.184 0.000 2.420 215 F HA 0.553 5.080 4.527 0.000 0.000 0.342 215 F C 0.295 176.199 175.800 0.173 0.000 1.113 215 F CA -0.930 57.187 58.000 0.195 0.000 1.059 215 F CB 1.159 40.305 39.000 0.243 0.000 1.128 215 F HN 0.538 nan 8.300 nan 0.000 0.475 216 G N 5.559 114.050 108.800 -0.515 0.000 2.370 216 G HA2 0.386 4.346 3.960 0.000 0.000 0.317 216 G HA3 0.386 4.346 3.960 0.000 0.000 0.317 216 G C -2.343 172.168 174.900 -0.649 0.000 1.162 216 G CA -0.476 44.383 45.100 -0.403 0.000 0.922 216 G HN 0.730 nan 8.290 nan 0.000 0.454 217 Y N 2.368 122.379 120.300 -0.481 0.000 2.331 217 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 217 Y C -0.255 175.645 175.900 0.000 0.000 0.960 217 Y CA -1.056 56.890 58.100 -0.257 0.000 1.130 217 Y CB 1.183 39.569 38.460 -0.122 0.000 1.164 217 Y HN 0.601 nan 8.280 nan 0.000 0.458 218 C N 4.749 123.701 119.300 -0.579 0.000 2.719 218 C HA 0.737 5.197 4.460 0.000 0.000 0.327 218 C C -0.707 174.046 174.990 -0.395 0.000 1.238 218 C CA -0.431 58.382 59.018 -0.342 0.000 1.727 218 C CB 1.784 29.330 27.740 -0.323 0.000 2.256 218 C HN 0.923 nan 8.230 nan 0.000 0.489 219 D N -0.604 119.803 120.400 0.012 0.000 2.692 219 D HA 0.421 5.061 4.640 0.000 0.000 0.303 219 D C -1.651 174.748 176.300 0.165 0.000 1.278 219 D CA -0.283 53.763 54.000 0.075 0.000 0.852 219 D CB 1.730 42.611 40.800 0.136 0.000 1.375 219 D HN 0.804 nan 8.370 nan 0.000 0.453 220 E N -0.275 119.993 120.200 0.113 0.000 2.266 220 E HA 0.589 4.939 4.350 0.000 0.000 0.268 220 E C -1.369 175.264 176.600 0.056 0.000 0.879 220 E CA -0.967 55.461 56.400 0.048 0.000 0.762 220 E CB 2.341 32.059 29.700 0.030 0.000 1.199 220 E HN 0.136 nan 8.360 nan 0.000 0.422 221 V N 1.416 121.343 119.914 0.023 0.000 2.656 221 V HA 0.402 4.522 4.120 0.000 0.000 0.307 221 V C -1.115 174.963 176.094 -0.028 0.000 1.051 221 V CA -0.808 61.506 62.300 0.024 0.000 0.893 221 V CB 1.803 33.664 31.823 0.063 0.000 0.999 221 V HN 0.889 nan 8.190 nan 0.000 0.426 222 D N 4.788 125.170 120.400 -0.031 0.000 2.336 222 D HA 0.263 4.903 4.640 0.000 0.000 0.249 222 D C 0.439 176.697 176.300 -0.070 0.000 1.213 222 D CA 0.120 54.091 54.000 -0.049 0.000 0.870 222 D CB 1.260 42.038 40.800 -0.037 0.000 1.076 222 D HN 0.701 nan 8.370 nan 0.000 0.483 223 L N 3.495 124.669 121.223 -0.081 0.000 2.872 223 L HA 0.053 4.393 4.340 0.000 0.000 0.245 223 L C 1.835 178.658 176.870 -0.078 0.000 1.211 223 L CA -0.087 54.696 54.840 -0.096 0.000 1.013 223 L CB 0.215 42.190 42.059 -0.140 0.000 1.326 223 L HN 0.333 nan 8.230 nan 0.000 0.525 224 T N -0.695 113.820 114.554 -0.064 0.000 2.674 224 T HA -0.165 4.185 4.350 0.000 0.000 0.265 224 T C 1.744 176.415 174.700 -0.048 0.000 1.039 224 T CA 1.194 63.265 62.100 -0.048 0.000 1.150 224 T CB 0.058 68.901 68.868 -0.040 0.000 0.864 224 T HN 0.245 nan 8.240 nan 0.000 0.427 225 E N 0.874 121.036 120.200 -0.064 0.000 2.118 225 E HA -0.038 4.312 4.350 0.000 0.000 0.195 225 E C 2.215 178.760 176.600 -0.091 0.000 0.992 225 E CA 0.605 56.962 56.400 -0.073 0.000 0.804 225 E CB -0.444 29.203 29.700 -0.090 0.000 0.741 225 E HN 0.389 nan 8.360 nan 0.000 0.458 226 L N 0.389 121.548 121.223 -0.106 0.000 2.027 226 L HA -0.151 4.189 4.340 0.000 0.000 0.206 226 L C 2.379 179.209 176.870 -0.066 0.000 1.074 226 L CA 0.877 55.622 54.840 -0.159 0.000 0.745 226 L CB -0.216 41.748 42.059 -0.159 0.000 0.898 226 L HN 0.001 nan 8.230 nan 0.000 0.433 227 V N 0.598 120.548 119.914 0.059 0.000 2.255 227 V HA -0.364 3.756 4.120 0.000 0.000 0.247 227 V C 2.593 178.702 176.094 0.025 0.000 1.051 227 V CA 2.358 64.757 62.300 0.165 0.000 1.018 227 V CB -0.730 31.165 31.823 0.121 0.000 0.641 227 V HN 0.531 nan 8.190 nan 0.000 0.445 228 K N -0.186 120.206 120.400 -0.013 0.000 2.063 228 K HA -0.234 4.086 4.320 0.000 0.000 0.208 228 K C 2.201 178.771 176.600 -0.050 0.000 1.048 228 K CA 1.878 58.148 56.287 -0.028 0.000 0.928 228 K CB -0.305 32.179 32.500 -0.026 0.000 0.713 228 K HN 0.334 nan 8.250 nan 0.000 0.442 229 L N 1.894 123.069 121.223 -0.081 0.000 1.989 229 L HA -0.194 4.146 4.340 0.000 0.000 0.211 229 L C 2.841 179.653 176.870 -0.097 0.000 1.071 229 L CA 1.963 56.746 54.840 -0.095 0.000 0.749 229 L CB -0.518 41.446 42.059 -0.158 0.000 0.890 229 L HN 0.251 nan 8.230 nan 0.000 0.431 230 R N -0.746 119.641 120.500 -0.189 0.000 2.091 230 R HA -0.193 4.147 4.340 0.000 0.000 0.238 230 R C 2.082 178.327 176.300 -0.091 0.000 1.136 230 R CA 1.578 57.577 56.100 -0.168 0.000 0.959 230 R CB -0.299 29.753 30.300 -0.414 0.000 0.856 230 R HN 0.364 nan 8.270 nan 0.000 0.437 231 E N 1.097 121.246 120.200 -0.084 0.000 2.086 231 E HA -0.243 4.107 4.350 0.000 0.000 0.200 231 E C 1.786 178.368 176.600 -0.029 0.000 1.012 231 E CA 2.104 58.473 56.400 -0.051 0.000 0.812 231 E CB -0.222 29.456 29.700 -0.035 0.000 0.743 231 E HN 0.740 nan 8.360 nan 0.000 0.453 232 E N 0.203 120.390 120.200 -0.021 0.000 2.358 232 E HA -0.052 4.298 4.350 0.000 0.000 0.195 232 E C 2.179 178.786 176.600 0.011 0.000 1.010 232 E CA 0.389 56.785 56.400 -0.006 0.000 0.856 232 E CB -0.175 29.522 29.700 -0.005 0.000 0.795 232 E HN 0.226 nan 8.360 nan 0.000 0.504 233 L N 0.701 121.941 121.223 0.027 0.000 2.202 233 L HA 0.024 4.364 4.340 0.000 0.000 0.205 233 L C 2.390 179.296 176.870 0.059 0.000 1.083 233 L CA 0.315 55.191 54.840 0.060 0.000 0.790 233 L CB -0.204 41.934 42.059 0.132 0.000 0.942 233 L HN 0.000 nan 8.230 nan 0.000 0.452 234 K N 0.567 120.991 120.400 0.041 0.000 2.066 234 K HA -0.256 4.064 4.320 0.000 0.000 0.221 234 K C -0.282 176.371 176.600 0.088 0.000 1.056 234 K CA 2.243 58.558 56.287 0.048 0.000 0.950 234 K CB -1.570 30.928 32.500 -0.004 0.000 0.726 234 K HN 0.265 nan 8.250 nan 0.000 0.456 235 P HA -0.132 nan 4.420 nan 0.000 0.218 235 P C 1.195 178.560 177.300 0.109 0.000 1.148 235 P CA 1.027 64.174 63.100 0.079 0.000 0.822 235 P CB -0.017 31.698 31.700 0.025 0.000 0.784 236 I N -0.768 119.838 120.570 0.061 0.000 2.439 236 I HA -0.072 4.098 4.170 0.000 0.000 0.251 236 I C 2.159 178.288 176.117 0.019 0.000 1.139 236 I CA 0.819 62.127 61.300 0.015 0.000 1.438 236 I CB -2.094 35.886 38.000 -0.032 0.000 1.085 236 I HN -0.102 nan 8.210 nan 0.000 0.427 237 A N 0.363 123.241 122.820 0.097 0.000 1.898 237 A HA -0.155 4.165 4.320 0.000 0.000 0.214 237 A C 2.278 179.967 177.584 0.174 0.000 1.183 237 A CA 0.648 52.794 52.037 0.182 0.000 0.622 237 A CB -1.005 18.135 19.000 0.233 0.000 0.824 237 A HN 0.313 nan 8.150 nan 0.000 0.444 238 F N 1.364 121.341 119.950 0.045 0.000 2.126 238 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 238 F C 2.443 178.259 175.800 0.027 0.000 1.096 238 F CA 1.422 59.441 58.000 0.031 0.000 1.255 238 F CB -0.291 38.717 39.000 0.012 0.000 0.997 238 F HN 0.237 nan 8.300 nan 0.000 0.479 239 A N 0.136 123.035 122.820 0.132 0.000 2.076 239 A HA -0.155 4.165 4.320 0.000 0.000 0.220 239 A C 2.048 179.597 177.584 -0.059 0.000 1.160 239 A CA 1.439 53.495 52.037 0.031 0.000 0.653 239 A CB -0.616 18.418 19.000 0.057 0.000 0.801 239 A HN 0.507 nan 8.150 nan 0.000 0.455 240 R N -1.494 118.983 120.500 -0.039 0.000 2.466 240 R HA 0.275 4.615 4.340 0.000 0.000 0.279 240 R C 1.014 177.320 176.300 0.010 0.000 0.976 240 R CA 0.418 56.517 56.100 -0.002 0.000 1.081 240 R CB 0.037 30.363 30.300 0.043 0.000 1.215 240 R HN 0.591 nan 8.270 nan 0.000 0.546 241 G N 1.363 110.080 108.800 -0.139 0.000 2.160 241 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 241 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 241 G C -0.026 174.816 174.900 -0.096 0.000 1.008 241 G CA -0.080 44.905 45.100 -0.193 0.000 0.724 241 G HN 0.156 nan 8.290 nan 0.000 0.514 242 I N 0.260 120.826 120.570 -0.006 0.000 2.404 242 I HA 0.388 4.558 4.170 0.000 0.000 0.293 242 I C 0.543 176.692 176.117 0.052 0.000 0.992 242 I CA -1.668 59.645 61.300 0.021 0.000 1.149 242 I CB 1.664 39.699 38.000 0.059 0.000 1.315 242 I HN 0.008 nan 8.210 nan 0.000 0.446 243 K N 5.145 125.562 120.400 0.028 0.000 2.316 243 K HA 0.276 4.596 4.320 0.000 0.000 0.289 243 K C -0.851 175.760 176.600 0.019 0.000 1.070 243 K CA -0.642 55.678 56.287 0.055 0.000 0.928 243 K CB 0.684 33.208 32.500 0.041 0.000 1.039 243 K HN 0.324 nan 8.250 nan 0.000 0.480 244 L N 4.581 125.822 121.223 0.029 0.000 2.264 244 L HA 0.175 4.515 4.340 0.000 0.000 0.287 244 L C 0.116 176.950 176.870 -0.059 0.000 1.039 244 L CA 0.216 55.049 54.840 -0.012 0.000 0.829 244 L CB 0.767 42.841 42.059 0.025 0.000 1.211 244 L HN 0.668 nan 8.230 nan 0.000 0.427 245 S N 3.504 119.167 115.700 -0.061 0.000 2.590 245 S HA 0.397 4.867 4.470 0.000 0.000 0.282 245 S C 0.920 175.438 174.600 -0.137 0.000 1.136 245 S CA -0.266 57.878 58.200 -0.093 0.000 1.030 245 S CB 0.087 63.306 63.200 0.032 0.000 1.195 245 S HN 0.421 nan 8.310 nan 0.000 0.506 246 F N 0.226 120.161 119.950 -0.026 0.000 2.664 246 F HA 0.251 4.778 4.527 -0.000 0.000 0.296 246 F C 2.363 177.877 175.800 -0.477 0.000 1.125 246 F CA 0.096 57.943 58.000 -0.255 0.000 1.444 246 F CB -0.283 38.383 39.000 -0.556 0.000 1.114 246 F HN 0.247 nan 8.300 nan 0.000 0.576 247 M N 0.241 119.860 119.600 0.031 0.000 2.159 247 M HA -0.073 4.407 4.480 0.000 0.000 0.263 247 M C -0.618 175.762 176.300 0.133 0.000 1.063 247 M CA 1.558 56.972 55.300 0.190 0.000 1.110 247 M CB -2.114 30.630 32.600 0.240 0.000 1.374 247 M HN -0.041 nan 8.290 nan 0.000 0.411 248 P HA -0.107 nan 4.420 nan 0.000 0.218 248 P C 1.401 178.619 177.300 -0.138 0.000 1.149 248 P CA 1.258 64.280 63.100 -0.131 0.000 0.817 248 P CB -0.283 31.220 31.700 -0.330 0.000 0.785 249 F N -1.711 118.212 119.950 -0.045 0.000 2.084 249 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 249 F C 2.174 178.050 175.800 0.127 0.000 1.111 249 F CA 1.175 59.153 58.000 -0.037 0.000 1.224 249 F CB -1.561 37.353 39.000 -0.142 0.000 0.991 249 F HN -0.190 nan 8.300 nan 0.000 0.471 250 F N -0.126 120.061 119.950 0.394 0.000 2.120 250 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 250 F C 2.193 178.338 175.800 0.574 0.000 1.095 250 F CA 0.832 59.112 58.000 0.466 0.000 1.249 250 F CB -1.462 37.862 39.000 0.540 0.000 0.995 250 F HN -0.069 nan 8.300 nan 0.000 0.480 251 L N -0.137 121.432 121.223 0.576 0.000 2.093 251 L HA -0.142 4.198 4.340 0.000 0.000 0.208 251 L C 2.358 179.434 176.870 0.344 0.000 1.085 251 L CA 1.594 56.700 54.840 0.443 0.000 0.755 251 L CB -1.142 41.094 42.059 0.294 0.000 0.904 251 L HN 0.008 nan 8.230 nan 0.000 0.435 252 K N -0.412 120.129 120.400 0.236 0.000 2.103 252 K HA -0.005 4.315 4.320 0.000 0.000 0.204 252 K C 2.065 178.753 176.600 0.148 0.000 1.052 252 K CA 1.180 57.553 56.287 0.142 0.000 0.945 252 K CB -0.232 32.293 32.500 0.043 0.000 0.722 252 K HN 0.204 nan 8.250 nan 0.000 0.443 253 A N 0.562 123.502 122.820 0.200 0.000 1.940 253 A HA -0.099 4.221 4.320 0.000 0.000 0.219 253 A C 2.327 180.219 177.584 0.514 0.000 1.176 253 A CA 2.005 54.139 52.037 0.161 0.000 0.631 253 A CB -0.953 17.995 19.000 -0.087 0.000 0.814 253 A HN 0.416 nan 8.150 nan 0.000 0.446 254 A N -0.890 122.376 122.820 0.744 0.000 1.872 254 A HA -0.044 4.276 4.320 0.000 0.000 0.214 254 A C 2.484 180.251 177.584 0.305 0.000 1.187 254 A CA 2.022 54.460 52.037 0.669 0.000 0.614 254 A CB -1.012 18.363 19.000 0.625 0.000 0.826 254 A HN 0.616 nan 8.150 nan 0.000 0.442 255 S N -0.280 115.558 115.700 0.231 0.000 2.359 255 S HA -0.155 4.315 4.470 0.000 0.000 0.224 255 S C 1.982 176.711 174.600 0.215 0.000 1.035 255 S CA 1.603 59.911 58.200 0.180 0.000 1.018 255 S CB -0.553 62.847 63.200 0.334 0.000 0.876 255 S HN 0.464 nan 8.310 nan 0.000 0.448 256 L N 0.795 122.137 121.223 0.198 0.000 2.081 256 L HA -0.078 4.262 4.340 0.000 0.000 0.212 256 L C 2.766 179.824 176.870 0.313 0.000 1.080 256 L CA 1.361 56.305 54.840 0.173 0.000 0.754 256 L CB -0.931 41.075 42.059 -0.089 0.000 0.893 256 L HN 0.537 nan 8.230 nan 0.000 0.433 257 G N -0.559 108.485 108.800 0.407 0.000 2.404 257 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 257 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 257 G C 1.415 176.633 174.900 0.531 0.000 1.174 257 G CA 0.246 45.666 45.100 0.533 0.000 0.780 257 G HN 0.124 nan 8.290 nan 0.000 0.537 258 L N 0.677 122.058 121.223 0.264 0.000 2.137 258 L HA -0.067 4.273 4.340 0.000 0.000 0.213 258 L C 2.873 179.782 176.870 0.066 0.000 1.085 258 L CA 1.000 55.791 54.840 -0.081 0.000 0.760 258 L CB -0.823 40.820 42.059 -0.693 0.000 0.893 258 L HN 0.213 nan 8.230 nan 0.000 0.434 259 L N -1.628 119.708 121.223 0.190 0.000 2.017 259 L HA -0.233 4.107 4.340 0.000 0.000 0.208 259 L C 2.672 179.559 176.870 0.030 0.000 1.073 259 L CA 0.990 55.925 54.840 0.158 0.000 0.745 259 L CB -0.620 41.529 42.059 0.151 0.000 0.894 259 L HN 0.276 nan 8.230 nan 0.000 0.432 260 Q N -0.118 119.678 119.800 -0.007 0.000 2.096 260 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 260 Q C 0.507 176.147 176.000 -0.599 0.000 0.982 260 Q CA 1.491 57.102 55.803 -0.321 0.000 0.850 260 Q CB -0.183 28.349 28.738 -0.343 0.000 0.901 260 Q HN 0.403 nan 8.270 nan 0.000 0.422 261 F N 1.069 121.056 119.950 0.062 0.000 2.389 261 F HA 0.259 4.786 4.527 0.000 0.000 0.327 261 F C -1.510 174.261 175.800 -0.048 0.000 1.204 261 F CA -2.040 55.959 58.000 -0.002 0.000 1.209 261 F CB 1.181 40.172 39.000 -0.015 0.000 1.460 261 F HN -0.012 nan 8.300 nan 0.000 0.537 262 P HA -0.173 nan 4.420 nan 0.000 0.228 262 P C 1.856 179.288 177.300 0.219 0.000 1.151 262 P CA 1.176 64.350 63.100 0.123 0.000 0.770 262 P CB 0.572 32.330 31.700 0.097 0.000 0.786 263 I N -0.603 120.111 120.570 0.240 0.000 2.493 263 I HA -0.151 4.019 4.170 0.000 0.000 0.254 263 I C 2.003 178.129 176.117 0.015 0.000 1.160 263 I CA 0.833 62.269 61.300 0.227 0.000 1.445 263 I CB -0.113 38.021 38.000 0.223 0.000 1.086 263 I HN -0.153 nan 8.210 nan 0.000 0.433 264 L N 0.233 121.419 121.223 -0.062 0.000 2.551 264 L HA -0.095 4.245 4.340 0.000 0.000 0.228 264 L C 0.885 177.708 176.870 -0.078 0.000 1.153 264 L CA 0.611 55.351 54.840 -0.167 0.000 0.851 264 L CB -0.516 41.266 42.059 -0.462 0.000 0.959 264 L HN 0.258 nan 8.230 nan 0.000 0.451 265 N N 0.262 118.925 118.700 -0.061 0.000 2.458 265 N HA 0.308 5.048 4.740 0.000 0.000 0.274 265 N C -0.371 175.155 175.510 0.027 0.000 1.242 265 N CA -0.087 52.956 53.050 -0.011 0.000 0.904 265 N CB 0.497 38.946 38.487 -0.064 0.000 1.206 265 N HN 0.150 nan 8.380 nan 0.000 0.510 266 A N -0.592 122.209 122.820 -0.032 0.000 2.387 266 A HA 0.849 5.169 4.320 0.000 0.000 0.298 266 A C -0.509 177.018 177.584 -0.096 0.000 1.165 266 A CA -0.564 51.401 52.037 -0.120 0.000 0.814 266 A CB 1.061 19.856 19.000 -0.341 0.000 1.357 266 A HN 0.278 nan 8.150 nan 0.000 0.443 267 S N -0.996 114.636 115.700 -0.114 0.000 2.634 267 S HA 0.771 5.241 4.470 0.000 0.000 0.296 267 S C -0.256 174.276 174.600 -0.114 0.000 1.104 267 S CA -0.199 57.947 58.200 -0.090 0.000 0.920 267 S CB 1.143 64.314 63.200 -0.049 0.000 1.111 267 S HN 1.892 nan 8.310 nan 0.000 0.493 268 V N -1.226 118.637 119.914 -0.085 0.000 2.881 268 V HA 0.762 4.882 4.120 0.000 0.000 0.316 268 V C -0.534 175.532 176.094 -0.047 0.000 1.070 268 V CA -1.007 61.248 62.300 -0.074 0.000 0.976 268 V CB 1.278 33.060 31.823 -0.068 0.000 1.038 268 V HN 0.991 nan 8.190 nan 0.000 0.446 269 D N 0.947 121.324 120.400 -0.038 0.000 2.433 269 D HA 0.155 4.795 4.640 0.000 0.000 0.255 269 D C 1.032 177.321 176.300 -0.018 0.000 1.226 269 D CA 0.110 54.096 54.000 -0.024 0.000 1.015 269 D CB 0.611 41.399 40.800 -0.019 0.000 1.091 269 D HN 0.732 nan 8.370 nan 0.000 0.527 270 E N 0.242 120.435 120.200 -0.012 0.000 2.095 270 E HA -0.316 4.034 4.350 0.000 0.000 0.212 270 E C 0.636 177.232 176.600 -0.007 0.000 1.044 270 E CA 2.231 58.627 56.400 -0.008 0.000 0.857 270 E CB -0.506 29.191 29.700 -0.005 0.000 0.764 270 E HN 0.610 nan 8.360 nan 0.000 0.462 271 N N -1.634 117.061 118.700 -0.008 0.000 2.251 271 N HA 0.118 4.858 4.740 0.000 0.000 0.217 271 N C -0.825 174.680 175.510 -0.009 0.000 1.124 271 N CA 0.435 53.481 53.050 -0.006 0.000 0.843 271 N CB 0.310 38.794 38.487 -0.004 0.000 1.024 271 N HN 0.247 nan 8.380 nan 0.000 0.501 272 C N 1.598 120.889 119.300 -0.014 0.000 4.300 272 C HA -0.155 4.305 4.460 0.000 0.000 0.304 272 C C 1.615 176.595 174.990 -0.016 0.000 1.367 272 C CA 0.280 59.287 59.018 -0.019 0.000 2.032 272 C CB -1.503 26.227 27.740 -0.016 0.000 1.285 272 C HN 0.501 nan 8.230 nan 0.000 0.737 273 Q N -0.202 119.590 119.800 -0.014 0.000 2.259 273 Q HA 0.154 4.494 4.340 0.000 0.000 0.201 273 Q C 0.528 176.521 176.000 -0.012 0.000 0.938 273 Q CA 1.095 56.892 55.803 -0.010 0.000 0.872 273 Q CB 0.055 28.790 28.738 -0.006 0.000 0.971 273 Q HN 0.875 nan 8.270 nan 0.000 0.494 274 N N 0.212 118.899 118.700 -0.021 0.000 2.258 274 N HA 0.445 5.185 4.740 0.000 0.000 0.299 274 N C -1.349 174.127 175.510 -0.056 0.000 1.047 274 N CA -0.370 52.665 53.050 -0.025 0.000 0.814 274 N CB 2.556 41.034 38.487 -0.015 0.000 1.413 274 N HN 0.053 nan 8.380 nan 0.000 0.478 275 I N 0.863 121.383 120.570 -0.082 0.000 2.412 275 I HA 0.479 4.649 4.170 0.000 0.000 0.296 275 I C -0.849 175.152 176.117 -0.194 0.000 0.987 275 I CA -0.328 60.857 61.300 -0.190 0.000 1.180 275 I CB 1.151 38.970 38.000 -0.303 0.000 1.340 275 I HN 0.395 nan 8.210 nan 0.000 0.455 276 T N 6.648 121.071 114.554 -0.218 0.000 2.791 276 T HA 0.396 4.746 4.350 0.000 0.000 0.288 276 T C -0.917 173.668 174.700 -0.191 0.000 0.999 276 T CA -0.118 61.909 62.100 -0.123 0.000 0.952 276 T CB 0.298 69.137 68.868 -0.048 0.000 0.938 276 T HN 0.277 nan 8.240 nan 0.000 0.444 277 Y N 2.995 123.303 120.300 0.013 0.000 2.359 277 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 277 Y C 1.042 176.959 175.900 0.028 0.000 1.058 277 Y CA -0.687 57.424 58.100 0.018 0.000 1.244 277 Y CB 0.742 39.210 38.460 0.014 0.000 1.187 277 Y HN 0.182 nan 8.280 nan 0.000 0.510 278 K N 2.861 123.356 120.400 0.159 0.000 2.234 278 K HA 0.415 4.735 4.320 0.000 0.000 0.277 278 K C 0.579 177.266 176.600 0.144 0.000 1.038 278 K CA -0.169 56.193 56.287 0.125 0.000 0.888 278 K CB 1.717 34.279 32.500 0.103 0.000 1.091 278 K HN 0.816 nan 8.250 nan 0.000 0.467 279 A N 3.007 125.885 122.820 0.098 0.000 1.883 279 A HA -0.090 4.230 4.320 0.000 0.000 0.217 279 A C 0.991 178.586 177.584 0.019 0.000 1.186 279 A CA 1.204 53.275 52.037 0.055 0.000 0.624 279 A CB -0.111 18.902 19.000 0.023 0.000 0.822 279 A HN 0.626 nan 8.150 nan 0.000 0.444 280 S N -0.122 115.601 115.700 0.039 0.000 2.564 280 S HA 0.257 4.727 4.470 0.000 0.000 0.278 280 S C -0.309 174.400 174.600 0.182 0.000 1.333 280 S CA -0.212 58.004 58.200 0.027 0.000 1.048 280 S CB -0.047 63.181 63.200 0.048 0.000 0.900 280 S HN 0.569 nan 8.310 nan 0.000 0.505 281 H N 2.392 121.488 119.070 0.043 0.000 2.741 281 H HA 0.225 4.781 4.556 0.000 0.000 0.261 281 H C -0.406 174.968 175.328 0.077 0.000 1.365 281 H CA -0.439 55.641 56.048 0.053 0.000 1.266 281 H CB -0.128 29.657 29.762 0.037 0.000 1.485 281 H HN 0.563 nan 8.280 nan 0.000 0.529 282 N N 4.468 123.289 118.700 0.202 0.000 2.767 282 N HA 0.167 4.907 4.740 0.000 0.000 0.238 282 N C -0.485 175.134 175.510 0.182 0.000 1.083 282 N CA -0.277 52.866 53.050 0.155 0.000 0.964 282 N CB 1.015 39.571 38.487 0.116 0.000 1.252 282 N HN 0.425 nan 8.380 nan 0.000 0.512 283 I N 1.425 122.119 120.570 0.206 0.000 2.312 283 I HA 0.211 4.381 4.170 0.000 0.000 0.291 283 I C 1.221 177.456 176.117 0.197 0.000 1.031 283 I CA -0.629 60.829 61.300 0.264 0.000 1.293 283 I CB 0.814 39.007 38.000 0.322 0.000 1.403 283 I HN 0.372 nan 8.210 nan 0.000 0.484 284 G N 7.497 116.398 108.800 0.168 0.000 2.467 284 G HA2 0.467 4.427 3.960 0.000 0.000 0.257 284 G HA3 0.467 4.427 3.960 0.000 0.000 0.257 284 G C -0.252 174.712 174.900 0.107 0.000 1.227 284 G CA -0.421 44.745 45.100 0.110 0.000 0.835 284 G HN 0.462 nan 8.290 nan 0.000 0.556 285 I N 1.583 122.207 120.570 0.089 0.000 2.382 285 I HA 0.369 4.539 4.170 0.000 0.000 0.285 285 I C 0.546 176.700 176.117 0.061 0.000 1.007 285 I CA -1.215 60.137 61.300 0.087 0.000 1.142 285 I CB 0.871 38.924 38.000 0.089 0.000 1.289 285 I HN 0.518 nan 8.210 nan 0.000 0.453 286 A N 8.299 131.148 122.820 0.047 0.000 2.362 286 A HA 0.766 5.086 4.320 0.000 0.000 0.276 286 A C -0.073 177.533 177.584 0.036 0.000 1.153 286 A CA -0.190 51.867 52.037 0.034 0.000 0.813 286 A CB 0.484 19.494 19.000 0.017 0.000 1.081 286 A HN 0.772 nan 8.150 nan 0.000 0.507 287 M N 2.038 121.659 119.600 0.034 0.000 2.457 287 M HA 0.337 4.817 4.480 0.000 0.000 0.300 287 M C -1.441 174.875 176.300 0.027 0.000 1.141 287 M CA -0.616 54.702 55.300 0.030 0.000 0.901 287 M CB 2.454 35.070 32.600 0.027 0.000 1.687 287 M HN 0.564 nan 8.290 nan 0.000 0.449 288 D N 1.872 122.285 120.400 0.023 0.000 2.217 288 D HA 0.542 5.182 4.640 0.000 0.000 0.243 288 D C -0.689 175.619 176.300 0.012 0.000 1.054 288 D CA 0.103 54.117 54.000 0.024 0.000 0.838 288 D CB 2.063 42.878 40.800 0.026 0.000 1.162 288 D HN 0.495 nan 8.370 nan 0.000 0.472 289 T N 0.405 114.962 114.554 0.005 0.000 2.888 289 T HA 0.228 4.578 4.350 0.000 0.000 0.288 289 T C 1.045 175.743 174.700 -0.003 0.000 1.063 289 T CA -0.757 61.331 62.100 -0.019 0.000 1.010 289 T CB 1.584 70.415 68.868 -0.061 0.000 1.214 289 T HN 0.226 nan 8.240 nan 0.000 0.533 290 E N 0.285 120.475 120.200 -0.018 0.000 2.502 290 E HA 0.016 4.366 4.350 0.000 0.000 0.194 290 E C -0.473 176.155 176.600 0.046 0.000 1.062 290 E CA 0.367 56.776 56.400 0.015 0.000 0.867 290 E CB 0.043 29.741 29.700 -0.004 0.000 0.888 290 E HN 0.409 nan 8.360 nan 0.000 0.510 291 Q N 0.141 119.931 119.800 -0.016 0.000 2.444 291 Q HA 0.490 4.830 4.340 0.000 0.000 0.251 291 Q C -0.155 175.796 176.000 -0.082 0.000 0.939 291 Q CA -0.125 55.632 55.803 -0.076 0.000 0.740 291 Q CB 1.976 30.537 28.738 -0.296 0.000 1.308 291 Q HN 0.197 nan 8.270 nan 0.000 0.461 292 G N 0.957 109.841 108.800 0.140 0.000 2.781 292 G HA2 -0.129 3.831 3.960 0.000 0.000 0.683 292 G HA3 -0.129 3.831 3.960 0.000 0.000 0.683 292 G C -1.165 173.807 174.900 0.120 0.000 1.390 292 G CA -0.625 44.591 45.100 0.193 0.000 0.850 292 G HN 0.773 nan 8.290 nan 0.000 0.557 293 L N 0.194 121.494 121.223 0.128 0.000 2.371 293 L HA 0.881 5.221 4.340 0.000 0.000 0.272 293 L C 0.180 177.108 176.870 0.097 0.000 1.124 293 L CA -0.556 54.336 54.840 0.088 0.000 0.816 293 L CB 1.090 43.194 42.059 0.075 0.000 1.129 293 L HN 0.878 nan 8.230 nan 0.000 0.448 294 I N 4.480 125.091 120.570 0.068 0.000 2.619 294 I HA 0.498 4.668 4.170 0.000 0.000 0.292 294 I C -1.350 174.800 176.117 0.056 0.000 1.100 294 I CA -0.591 60.752 61.300 0.072 0.000 1.043 294 I CB 2.114 40.141 38.000 0.044 0.000 1.239 294 I HN 0.407 nan 8.210 nan 0.000 0.420 295 V N 8.447 128.397 119.914 0.061 0.000 2.380 295 V HA 0.404 4.524 4.120 0.000 0.000 0.268 295 V C -2.302 173.825 176.094 0.056 0.000 1.008 295 V CA -1.158 61.174 62.300 0.053 0.000 0.823 295 V CB 0.686 32.538 31.823 0.047 0.000 1.053 295 V HN 0.559 nan 8.190 nan 0.000 0.446 296 P HA 0.409 nan 4.420 nan 0.000 0.276 296 P C -1.014 176.323 177.300 0.061 0.000 1.252 296 P CA -0.286 62.845 63.100 0.052 0.000 0.802 296 P CB 1.398 33.123 31.700 0.041 0.000 1.035 297 N N -1.306 117.432 118.700 0.063 0.000 2.321 297 N HA 0.422 5.162 4.740 0.000 0.000 0.290 297 N C -1.449 174.104 175.510 0.073 0.000 1.212 297 N CA -1.056 52.042 53.050 0.080 0.000 0.767 297 N CB 1.060 39.602 38.487 0.091 0.000 1.494 297 N HN -0.032 nan 8.380 nan 0.000 0.479 298 V N 1.492 121.459 119.914 0.089 0.000 2.348 298 V HA 0.241 4.361 4.120 0.000 0.000 0.270 298 V C 0.067 176.208 176.094 0.079 0.000 1.037 298 V CA -0.762 61.581 62.300 0.072 0.000 0.872 298 V CB 0.357 32.223 31.823 0.072 0.000 1.002 298 V HN 0.572 nan 8.190 nan 0.000 0.464 299 K N 4.374 124.808 120.400 0.057 0.000 2.448 299 K HA 0.106 4.426 4.320 0.000 0.000 0.278 299 K C 0.648 177.278 176.600 0.049 0.000 1.009 299 K CA 0.087 56.406 56.287 0.055 0.000 0.995 299 K CB 0.051 32.573 32.500 0.036 0.000 0.917 299 K HN 0.711 nan 8.250 nan 0.000 0.481 300 N N 1.013 119.744 118.700 0.052 0.000 2.714 300 N HA -0.168 4.572 4.740 0.000 0.000 0.253 300 N C 0.777 176.301 175.510 0.024 0.000 1.024 300 N CA 0.498 53.558 53.050 0.017 0.000 0.726 300 N CB -1.429 37.056 38.487 -0.004 0.000 0.908 300 N HN 0.314 nan 8.380 nan 0.000 0.542 301 V N 0.526 120.489 119.914 0.081 0.000 2.568 301 V HA -0.286 3.834 4.120 0.000 0.000 0.253 301 V C 2.572 178.705 176.094 0.065 0.000 1.072 301 V CA 2.333 64.690 62.300 0.095 0.000 1.084 301 V CB -0.189 31.733 31.823 0.165 0.000 0.676 301 V HN 0.600 nan 8.190 nan 0.000 0.469 302 Q N 1.414 121.217 119.800 0.004 0.000 2.364 302 Q HA -0.146 4.194 4.340 0.000 0.000 0.207 302 Q C 1.711 177.685 176.000 -0.043 0.000 0.970 302 Q CA 2.093 57.864 55.803 -0.053 0.000 0.888 302 Q CB -0.557 27.993 28.738 -0.312 0.000 0.951 302 Q HN 0.833 nan 8.270 nan 0.000 0.469 303 I N -2.807 117.743 120.570 -0.035 0.000 3.941 303 I HA 0.398 4.568 4.170 0.000 0.000 0.335 303 I C 0.106 176.219 176.117 -0.006 0.000 1.402 303 I CA -0.672 60.614 61.300 -0.023 0.000 1.112 303 I CB 0.387 38.371 38.000 -0.027 0.000 1.043 303 I HN -0.154 nan 8.210 nan 0.000 0.395 304 R N 1.468 121.969 120.500 0.002 0.000 2.740 304 R HA 0.516 4.856 4.340 0.000 0.000 0.282 304 R C -0.214 176.090 176.300 0.006 0.000 0.969 304 R CA -0.519 55.584 56.100 0.004 0.000 0.918 304 R CB 2.261 32.561 30.300 -0.000 0.000 1.175 304 R HN 0.370 nan 8.270 nan 0.000 0.464 305 S N 0.557 116.265 115.700 0.012 0.000 2.617 305 S HA 0.194 4.664 4.470 0.000 0.000 0.269 305 S C 1.476 176.068 174.600 -0.013 0.000 1.292 305 S CA -0.647 57.565 58.200 0.019 0.000 1.010 305 S CB 0.750 63.989 63.200 0.065 0.000 0.944 305 S HN 0.589 nan 8.310 nan 0.000 0.536 306 I N 0.596 121.138 120.570 -0.046 0.000 2.248 306 I HA -0.154 4.016 4.170 0.000 0.000 0.248 306 I C 2.052 178.099 176.117 -0.117 0.000 1.107 306 I CA 1.522 62.728 61.300 -0.157 0.000 1.373 306 I CB -0.434 37.384 38.000 -0.303 0.000 1.055 306 I HN 0.779 nan 8.210 nan 0.000 0.418 307 F N 1.550 121.417 119.950 -0.139 0.000 2.171 307 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 307 F C 2.355 178.107 175.800 -0.080 0.000 1.090 307 F CA 1.730 59.666 58.000 -0.107 0.000 1.293 307 F CB -0.286 38.670 39.000 -0.072 0.000 1.013 307 F HN 0.085 nan 8.300 nan 0.000 0.486 308 E N 0.318 120.411 120.200 -0.179 0.000 2.072 308 E HA -0.179 4.171 4.350 0.000 0.000 0.191 308 E C 2.353 178.811 176.600 -0.236 0.000 0.985 308 E CA 1.623 57.884 56.400 -0.232 0.000 0.801 308 E CB -0.254 29.406 29.700 -0.065 0.000 0.750 308 E HN 0.448 nan 8.360 nan 0.000 0.452 309 I N 1.259 121.730 120.570 -0.165 0.000 2.208 309 I HA -0.297 3.873 4.170 0.000 0.000 0.245 309 I C 2.533 178.555 176.117 -0.158 0.000 1.097 309 I CA 1.022 62.253 61.300 -0.116 0.000 1.363 309 I CB -0.344 37.610 38.000 -0.077 0.000 1.051 309 I HN 0.104 nan 8.210 nan 0.000 0.413 310 A N 0.410 123.083 122.820 -0.245 0.000 1.873 310 A HA -0.192 4.128 4.320 0.000 0.000 0.215 310 A C 2.389 179.806 177.584 -0.278 0.000 1.186 310 A CA 2.359 54.250 52.037 -0.243 0.000 0.616 310 A CB -1.146 17.699 19.000 -0.258 0.000 0.823 310 A HN 0.356 nan 8.150 nan 0.000 0.442 311 T N -0.260 114.016 114.554 -0.462 0.000 2.653 311 T HA -0.216 4.134 4.350 0.000 0.000 0.268 311 T C 1.926 176.502 174.700 -0.206 0.000 1.035 311 T CA 2.036 63.905 62.100 -0.385 0.000 1.154 311 T CB -0.281 68.304 68.868 -0.473 0.000 0.862 311 T HN 0.615 nan 8.240 nan 0.000 0.441 312 E N 0.777 120.874 120.200 -0.171 0.000 2.106 312 E HA -0.010 4.340 4.350 0.000 0.000 0.192 312 E C 2.107 178.670 176.600 -0.061 0.000 0.984 312 E CA 0.846 57.190 56.400 -0.093 0.000 0.806 312 E CB -0.509 29.152 29.700 -0.065 0.000 0.750 312 E HN 0.442 nan 8.360 nan 0.000 0.458 313 L N 0.462 121.648 121.223 -0.062 0.000 2.046 313 L HA -0.184 4.156 4.340 0.000 0.000 0.208 313 L C 2.024 178.877 176.870 -0.028 0.000 1.077 313 L CA 1.357 56.181 54.840 -0.026 0.000 0.747 313 L CB -0.772 41.278 42.059 -0.016 0.000 0.896 313 L HN 0.195 nan 8.230 nan 0.000 0.432 314 N N 0.266 118.934 118.700 -0.054 0.000 2.061 314 N HA -0.223 4.517 4.740 0.000 0.000 0.193 314 N C 1.881 177.369 175.510 -0.036 0.000 1.030 314 N CA 1.274 54.297 53.050 -0.044 0.000 0.856 314 N CB -0.342 38.105 38.487 -0.067 0.000 1.023 314 N HN 0.210 nan 8.380 nan 0.000 0.424 315 R N 0.449 120.921 120.500 -0.046 0.000 2.096 315 R HA 0.011 4.351 4.340 0.000 0.000 0.235 315 R C 1.886 178.174 176.300 -0.020 0.000 1.127 315 R CA 0.879 56.958 56.100 -0.035 0.000 0.968 315 R CB -0.149 30.127 30.300 -0.040 0.000 0.861 315 R HN 0.235 nan 8.270 nan 0.000 0.440 316 L N 0.018 121.233 121.223 -0.013 0.000 2.179 316 L HA -0.090 4.250 4.340 0.000 0.000 0.208 316 L C 2.659 179.530 176.870 0.000 0.000 1.096 316 L CA 0.753 55.593 54.840 -0.002 0.000 0.779 316 L CB -0.415 41.649 42.059 0.009 0.000 0.922 316 L HN 0.259 nan 8.230 nan 0.000 0.443 317 Q N 0.300 120.100 119.800 0.001 0.000 2.084 317 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 317 Q C 2.231 178.230 176.000 -0.003 0.000 0.978 317 Q CA 1.264 57.069 55.803 0.004 0.000 0.844 317 Q CB 0.075 28.817 28.738 0.007 0.000 0.898 317 Q HN 0.362 nan 8.270 nan 0.000 0.426 318 K N 0.510 120.905 120.400 -0.008 0.000 2.026 318 K HA -0.102 4.218 4.320 0.000 0.000 0.208 318 K C 2.225 178.818 176.600 -0.012 0.000 1.048 318 K CA 0.882 57.163 56.287 -0.010 0.000 0.929 318 K CB -0.306 32.186 32.500 -0.014 0.000 0.713 318 K HN 0.241 nan 8.250 nan 0.000 0.439 319 L N -0.315 120.901 121.223 -0.012 0.000 2.072 319 L HA -0.077 4.263 4.340 0.000 0.000 0.205 319 L C 2.534 179.392 176.870 -0.020 0.000 1.079 319 L CA 1.208 56.039 54.840 -0.015 0.000 0.752 319 L CB -0.758 41.295 42.059 -0.010 0.000 0.906 319 L HN 0.280 nan 8.230 nan 0.000 0.436 320 G N -0.150 108.641 108.800 -0.016 0.000 2.421 320 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 320 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 320 G C 1.691 176.573 174.900 -0.031 0.000 1.171 320 G CA 0.965 46.051 45.100 -0.023 0.000 0.775 320 G HN 0.481 nan 8.290 nan 0.000 0.543 321 S N 0.318 116.007 115.700 -0.019 0.000 2.603 321 S HA 0.426 4.896 4.470 0.000 0.000 0.229 321 S C 1.962 176.546 174.600 -0.025 0.000 0.972 321 S CA 1.029 59.217 58.200 -0.020 0.000 0.935 321 S CB 0.144 63.338 63.200 -0.009 0.000 0.769 321 S HN 0.552 nan 8.310 nan 0.000 0.536 322 A N 0.578 123.381 122.820 -0.029 0.000 2.303 322 A HA 0.641 4.961 4.320 0.000 0.000 0.217 322 A C 1.541 179.096 177.584 -0.048 0.000 1.205 322 A CA 0.214 52.232 52.037 -0.032 0.000 0.875 322 A CB -0.747 18.239 19.000 -0.024 0.000 0.910 322 A HN 1.465 nan 8.150 nan 0.000 0.501 323 G N -0.412 108.349 108.800 -0.064 0.000 2.272 323 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 323 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 323 G C 0.177 175.027 174.900 -0.083 0.000 1.067 323 G CA 0.465 45.504 45.100 -0.101 0.000 0.902 323 G HN 0.429 nan 8.290 nan 0.000 0.500 324 Q N -0.987 118.783 119.800 -0.051 0.000 2.086 324 Q HA 0.259 4.599 4.340 0.000 0.000 0.220 324 Q C 1.136 177.128 176.000 -0.014 0.000 0.792 324 Q CA -0.209 55.577 55.803 -0.029 0.000 1.062 324 Q CB 0.729 29.454 28.738 -0.022 0.000 1.198 324 Q HN 0.637 nan 8.270 nan 0.000 0.466 325 L N 2.504 123.719 121.223 -0.014 0.000 2.499 325 L HA 0.040 4.380 4.340 0.000 0.000 0.273 325 L C 1.061 177.943 176.870 0.021 0.000 1.195 325 L CA 0.179 55.022 54.840 0.005 0.000 0.882 325 L CB 0.395 42.460 42.059 0.009 0.000 1.133 325 L HN 0.127 nan 8.230 nan 0.000 0.483 326 S N 1.033 116.746 115.700 0.022 0.000 2.655 326 S HA 0.168 4.638 4.470 0.000 0.000 0.265 326 S C 1.164 175.788 174.600 0.039 0.000 1.240 326 S CA -0.380 57.838 58.200 0.029 0.000 0.986 326 S CB 1.310 64.523 63.200 0.021 0.000 0.985 326 S HN 0.650 nan 8.310 nan 0.000 0.562 327 T N 1.629 116.207 114.554 0.039 0.000 2.665 327 T HA -0.172 4.178 4.350 0.000 0.000 0.268 327 T C 1.715 176.436 174.700 0.034 0.000 1.035 327 T CA 2.249 64.373 62.100 0.039 0.000 1.151 327 T CB -0.907 67.980 68.868 0.031 0.000 0.862 327 T HN 0.748 nan 8.240 nan 0.000 0.438 328 N N 0.692 119.409 118.700 0.028 0.000 2.166 328 N HA -0.109 4.631 4.740 0.000 0.000 0.186 328 N C 1.412 176.940 175.510 0.031 0.000 1.019 328 N CA 1.053 54.119 53.050 0.027 0.000 0.856 328 N CB -0.077 38.422 38.487 0.021 0.000 0.993 328 N HN 0.266 nan 8.380 nan 0.000 0.426 329 D N -0.469 119.949 120.400 0.031 0.000 2.350 329 D HA -0.069 4.571 4.640 0.000 0.000 0.216 329 D C 1.010 177.335 176.300 0.042 0.000 0.968 329 D CA 0.503 54.523 54.000 0.033 0.000 0.894 329 D CB 0.225 41.042 40.800 0.027 0.000 0.909 329 D HN 0.253 nan 8.370 nan 0.000 0.520 330 L N 0.144 121.394 121.223 0.045 0.000 2.575 330 L HA 0.210 4.550 4.340 0.000 0.000 0.228 330 L C 0.695 177.593 176.870 0.047 0.000 1.075 330 L CA 0.248 55.119 54.840 0.051 0.000 0.867 330 L CB 0.036 42.132 42.059 0.061 0.000 1.097 330 L HN -0.059 nan 8.230 nan 0.000 0.485 331 I N -3.634 116.961 120.570 0.041 0.000 2.918 331 I HA 0.717 4.887 4.170 0.000 0.000 0.316 331 I C 1.381 177.523 176.117 0.042 0.000 1.001 331 I CA -0.203 61.119 61.300 0.037 0.000 1.142 331 I CB 0.478 38.496 38.000 0.030 0.000 1.356 331 I HN 0.129 nan 8.210 nan 0.000 0.524 332 G N 1.450 110.274 108.800 0.040 0.000 2.166 332 G HA2 -0.159 3.801 3.960 0.000 0.000 0.260 332 G HA3 -0.159 3.801 3.960 0.000 0.000 0.260 332 G C 0.563 175.500 174.900 0.061 0.000 0.986 332 G CA 0.037 45.164 45.100 0.046 0.000 0.683 332 G HN 1.357 nan 8.290 nan 0.000 0.527 333 G N -0.455 108.383 108.800 0.064 0.000 2.380 333 G HA2 0.504 4.464 3.960 0.000 0.000 0.242 333 G HA3 0.504 4.464 3.960 0.000 0.000 0.242 333 G C 1.049 176.005 174.900 0.092 0.000 1.298 333 G CA 1.031 46.181 45.100 0.083 0.000 0.878 333 G HN 1.257 nan 8.290 nan 0.000 0.542 334 T N -0.902 113.732 114.554 0.133 0.000 3.010 334 T HA 0.425 4.775 4.350 0.000 0.000 0.257 334 T C 0.004 174.840 174.700 0.226 0.000 1.020 334 T CA -0.150 62.037 62.100 0.144 0.000 0.938 334 T CB 0.008 68.963 68.868 0.144 0.000 1.049 334 T HN 0.673 nan 8.240 nan 0.000 0.522 335 F N 0.524 120.490 119.950 0.026 0.000 2.765 335 F HA 0.482 5.009 4.527 0.000 0.000 0.313 335 F C -2.106 173.728 175.800 0.057 0.000 1.136 335 F CA -0.451 57.558 58.000 0.016 0.000 0.952 335 F CB 1.146 40.135 39.000 -0.019 0.000 1.268 335 F HN -0.048 nan 8.300 nan 0.000 0.441 336 T N 5.194 119.513 114.554 -0.392 0.000 2.912 336 T HA 0.654 5.004 4.350 0.000 0.000 0.299 336 T C -1.443 173.119 174.700 -0.230 0.000 1.052 336 T CA -0.645 61.355 62.100 -0.167 0.000 0.996 336 T CB 1.927 70.715 68.868 -0.134 0.000 1.070 336 T HN 0.570 nan 8.240 nan 0.000 0.465 337 L N 1.701 122.920 121.223 -0.007 0.000 2.362 337 L HA 0.734 5.074 4.340 0.000 0.000 0.271 337 L C -0.267 176.611 176.870 0.013 0.000 1.002 337 L CA -0.837 54.015 54.840 0.021 0.000 0.818 337 L CB 2.187 44.357 42.059 0.186 0.000 1.298 337 L HN 0.586 nan 8.230 nan 0.000 0.420 338 S N 1.959 117.637 115.700 -0.036 0.000 2.707 338 S HA 0.267 4.737 4.470 0.000 0.000 0.312 338 S C -0.420 174.169 174.600 -0.017 0.000 1.116 338 S CA -0.629 57.559 58.200 -0.020 0.000 1.078 338 S CB 0.571 63.743 63.200 -0.046 0.000 0.997 338 S HN 0.592 nan 8.310 nan 0.000 0.477 339 N N 5.104 123.828 118.700 0.039 0.000 3.298 339 N HA 0.126 4.866 4.740 0.000 0.000 0.292 339 N C 1.339 176.865 175.510 0.027 0.000 1.271 339 N CA -0.572 52.511 53.050 0.056 0.000 1.184 339 N CB -0.432 38.141 38.487 0.142 0.000 1.452 339 N HN 0.830 nan 8.380 nan 0.000 0.534 340 I N -1.427 119.134 120.570 -0.016 0.000 2.700 340 I HA 0.019 4.189 4.170 0.000 0.000 0.261 340 I C 1.675 177.782 176.117 -0.015 0.000 1.219 340 I CA 0.984 62.273 61.300 -0.019 0.000 1.463 340 I CB -0.301 37.673 38.000 -0.042 0.000 1.092 340 I HN 0.228 nan 8.210 nan 0.000 0.452 341 G N 1.728 110.518 108.800 -0.016 0.000 2.432 341 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 341 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 341 G C 1.788 176.701 174.900 0.022 0.000 1.135 341 G CA 1.102 46.194 45.100 -0.013 0.000 0.767 341 G HN 0.631 nan 8.290 nan 0.000 0.550 342 S N 0.285 116.017 115.700 0.052 0.000 2.402 342 S HA -0.118 4.352 4.470 0.000 0.000 0.233 342 S C 2.196 176.818 174.600 0.036 0.000 1.030 342 S CA 1.496 59.733 58.200 0.062 0.000 1.003 342 S CB -0.269 62.975 63.200 0.074 0.000 0.813 342 S HN 0.404 nan 8.310 nan 0.000 0.477 343 I N 0.494 121.075 120.570 0.020 0.000 2.681 343 I HA 0.419 4.589 4.170 0.000 0.000 0.247 343 I C 1.523 177.639 176.117 -0.001 0.000 1.091 343 I CA 0.625 61.931 61.300 0.010 0.000 1.442 343 I CB 0.047 38.050 38.000 0.006 0.000 1.219 343 I HN 0.560 nan 8.210 nan 0.000 0.451 344 G N -0.888 107.904 108.800 -0.013 0.000 2.427 344 G HA2 0.493 4.453 3.960 0.000 0.000 0.306 344 G HA3 0.493 4.453 3.960 0.000 0.000 0.306 344 G C -0.695 174.179 174.900 -0.043 0.000 1.280 344 G CA -0.077 45.008 45.100 -0.025 0.000 0.837 344 G HN 0.602 nan 8.290 nan 0.000 0.482 345 G N -2.333 106.436 108.800 -0.052 0.000 2.756 345 G HA2 0.402 4.362 3.960 0.000 0.000 0.678 345 G HA3 0.402 4.362 3.960 0.000 0.000 0.678 345 G C 0.568 175.398 174.900 -0.116 0.000 1.349 345 G CA 0.823 45.881 45.100 -0.069 0.000 0.847 345 G HN 2.225 nan 8.290 nan 0.000 0.548 346 T N -3.057 111.414 114.554 -0.138 0.000 3.409 346 T HA 0.535 4.885 4.350 0.000 0.000 0.188 346 T C 0.794 175.276 174.700 -0.363 0.000 0.929 346 T CA 0.771 62.707 62.100 -0.273 0.000 1.184 346 T CB 0.320 69.042 68.868 -0.244 0.000 1.570 346 T HN 0.876 nan 8.240 nan 0.000 0.367 347 Y N 1.823 122.063 120.300 -0.100 0.000 2.432 347 Y HA 0.796 5.346 4.550 0.000 0.000 0.322 347 Y C 0.612 176.444 175.900 -0.113 0.000 1.246 347 Y CA -0.374 57.653 58.100 -0.122 0.000 1.268 347 Y CB 1.412 39.802 38.460 -0.116 0.000 1.276 347 Y HN 0.869 nan 8.280 nan 0.000 0.499 348 A N 1.358 124.220 122.820 0.069 0.000 2.567 348 A HA 0.691 5.011 4.320 0.000 0.000 0.289 348 A C -1.540 176.027 177.584 -0.028 0.000 1.177 348 A CA -0.933 51.099 52.037 -0.008 0.000 0.694 348 A CB 2.015 20.983 19.000 -0.053 0.000 1.292 348 A HN 0.475 nan 8.150 nan 0.000 0.425 349 K N 1.845 122.220 120.400 -0.042 0.000 2.579 349 K HA 0.375 4.695 4.320 0.000 0.000 0.225 349 K C -2.741 173.830 176.600 -0.048 0.000 0.992 349 K CA -1.478 54.781 56.287 -0.048 0.000 1.018 349 K CB 1.008 33.474 32.500 -0.057 0.000 1.249 349 K HN 0.637 nan 8.250 nan 0.000 0.489 350 P HA 0.181 nan 4.420 nan 0.000 0.276 350 P C -0.459 176.850 177.300 0.016 0.000 1.244 350 P CA -0.573 62.510 63.100 -0.028 0.000 0.801 350 P CB 1.221 32.892 31.700 -0.048 0.000 1.006 351 V N 3.259 123.182 119.914 0.015 0.000 2.350 351 V HA 0.191 4.311 4.120 0.000 0.000 0.276 351 V C 0.901 177.101 176.094 0.177 0.000 1.028 351 V CA -0.745 61.598 62.300 0.073 0.000 0.860 351 V CB 0.558 32.368 31.823 -0.020 0.000 0.990 351 V HN 0.415 nan 8.190 nan 0.000 0.453 352 I N 5.600 126.396 120.570 0.376 0.000 2.826 352 I HA -0.057 4.113 4.170 0.000 0.000 0.295 352 I C -0.181 175.980 176.117 0.075 0.000 1.213 352 I CA 0.084 61.450 61.300 0.111 0.000 1.436 352 I CB 0.240 38.176 38.000 -0.107 0.000 1.348 352 I HN 0.311 nan 8.210 nan 0.000 0.570 353 L N 9.798 131.030 121.223 0.015 0.000 2.302 353 L HA 0.337 4.677 4.340 0.000 0.000 0.285 353 L C -1.876 174.998 176.870 0.006 0.000 1.090 353 L CA -2.359 52.491 54.840 0.017 0.000 0.866 353 L CB -0.375 41.688 42.059 0.008 0.000 1.244 353 L HN 0.310 nan 8.230 nan 0.000 0.435 354 P HA 0.047 nan 4.420 nan 0.000 0.264 354 P C -2.096 175.205 177.300 0.003 0.000 1.179 354 P CA -0.725 62.376 63.100 0.002 0.000 0.763 354 P CB -0.044 31.661 31.700 0.008 0.000 0.806 355 P HA 0.201 nan 4.420 nan 0.000 0.254 355 P C 0.079 177.366 177.300 -0.021 0.000 1.494 355 P CA 0.089 63.182 63.100 -0.012 0.000 0.961 355 P CB 0.388 32.081 31.700 -0.011 0.000 1.493 356 E N -0.095 120.095 120.200 -0.017 0.000 2.376 356 E HA 0.170 4.520 4.350 0.000 0.000 0.254 356 E C 1.018 177.587 176.600 -0.052 0.000 1.213 356 E CA -0.427 55.961 56.400 -0.021 0.000 0.945 356 E CB 1.012 30.704 29.700 -0.013 0.000 1.057 356 E HN -0.091 nan 8.360 nan 0.000 0.479 357 V N -2.984 116.896 119.914 -0.057 0.000 3.556 357 V HA 0.597 4.717 4.120 0.000 0.000 0.287 357 V C 0.150 176.183 176.094 -0.102 0.000 1.422 357 V CA 0.192 62.440 62.300 -0.087 0.000 1.038 357 V CB 0.192 31.964 31.823 -0.085 0.000 0.850 357 V HN 0.527 nan 8.190 nan 0.000 0.437 358 A N 0.130 122.890 122.820 -0.100 0.000 2.587 358 A HA 0.900 5.220 4.320 0.000 0.000 0.293 358 A C -1.407 176.018 177.584 -0.265 0.000 1.087 358 A CA -0.541 51.421 52.037 -0.126 0.000 0.692 358 A CB 2.463 21.416 19.000 -0.078 0.000 1.291 358 A HN 0.461 nan 8.150 nan 0.000 0.407 359 I N 0.333 120.802 120.570 -0.168 0.000 2.841 359 I HA 0.681 4.851 4.170 0.000 0.000 0.298 359 I C -0.363 175.731 176.117 -0.039 0.000 1.304 359 I CA -0.489 60.667 61.300 -0.239 0.000 1.019 359 I CB 2.259 40.171 38.000 -0.147 0.000 1.282 359 I HN 0.960 nan 8.210 nan 0.000 0.432 360 G N 4.784 113.483 108.800 -0.168 0.000 2.513 360 G HA2 0.766 4.726 3.960 0.000 0.000 0.317 360 G HA3 0.766 4.726 3.960 0.000 0.000 0.317 360 G C -1.402 173.233 174.900 -0.442 0.000 1.277 360 G CA -0.503 44.286 45.100 -0.517 0.000 0.955 360 G HN 0.788 nan 8.290 nan 0.000 0.484 361 A N 1.897 124.443 122.820 -0.457 0.000 2.318 361 A HA 0.799 5.119 4.320 0.000 0.000 0.324 361 A C -0.400 176.964 177.584 -0.367 0.000 1.170 361 A CA -0.546 51.309 52.037 -0.303 0.000 0.810 361 A CB 0.856 19.737 19.000 -0.198 0.000 1.198 361 A HN 0.682 nan 8.150 nan 0.000 0.484 362 L N 2.665 123.729 121.223 -0.266 0.000 2.307 362 L HA 0.655 4.995 4.340 0.000 0.000 0.284 362 L C 0.940 177.702 176.870 -0.179 0.000 1.023 362 L CA -0.485 54.198 54.840 -0.260 0.000 0.810 362 L CB 1.715 43.627 42.059 -0.244 0.000 1.231 362 L HN 0.811 nan 8.230 nan 0.000 0.423 363 G N 1.082 109.756 108.800 -0.211 0.000 2.568 363 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 363 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 363 G C -0.417 174.403 174.900 -0.134 0.000 1.347 363 G CA -0.485 44.508 45.100 -0.178 0.000 1.039 363 G HN 0.441 nan 8.290 nan 0.000 0.523 364 T N 0.575 115.059 114.554 -0.118 0.000 2.928 364 T HA 0.134 4.484 4.350 0.000 0.000 0.305 364 T C 0.566 175.196 174.700 -0.116 0.000 1.035 364 T CA 0.497 62.544 62.100 -0.088 0.000 1.145 364 T CB 0.237 69.058 68.868 -0.078 0.000 0.963 364 T HN 0.213 nan 8.240 nan 0.000 0.545 365 I N 4.042 124.545 120.570 -0.112 0.000 2.363 365 I HA 0.281 4.451 4.170 0.000 0.000 0.292 365 I C 0.504 176.562 176.117 -0.098 0.000 1.075 365 I CA 0.030 61.243 61.300 -0.144 0.000 1.333 365 I CB 0.276 38.132 38.000 -0.240 0.000 1.415 365 I HN 0.422 nan 8.210 nan 0.000 0.502 366 K N 5.384 125.726 120.400 -0.096 0.000 2.385 366 K HA 0.786 5.106 4.320 0.000 0.000 0.248 366 K C -1.044 175.516 176.600 -0.067 0.000 0.955 366 K CA -0.775 55.469 56.287 -0.073 0.000 0.816 366 K CB 1.980 34.433 32.500 -0.077 0.000 1.250 366 K HN 0.578 nan 8.250 nan 0.000 0.434 367 A N 4.597 127.385 122.820 -0.053 0.000 2.302 367 A HA 0.476 4.796 4.320 0.000 0.000 0.295 367 A C -0.859 176.691 177.584 -0.056 0.000 1.235 367 A CA -0.543 51.464 52.037 -0.051 0.000 0.876 367 A CB -0.222 18.754 19.000 -0.039 0.000 1.133 367 A HN 0.622 nan 8.150 nan 0.000 0.533 368 L N 3.646 124.830 121.223 -0.064 0.000 2.354 368 L HA 0.481 4.821 4.340 0.000 0.000 0.269 368 L C -2.446 174.372 176.870 -0.087 0.000 1.005 368 L CA -2.415 52.382 54.840 -0.073 0.000 0.819 368 L CB 2.624 44.638 42.059 -0.074 0.000 1.311 368 L HN 0.402 nan 8.230 nan 0.000 0.423 369 P HA 0.321 nan 4.420 nan 0.000 0.276 369 P C -1.087 176.087 177.300 -0.211 0.000 1.235 369 P CA -0.342 62.670 63.100 -0.148 0.000 0.772 369 P CB 0.751 32.358 31.700 -0.155 0.000 0.871 370 R N 2.000 122.360 120.500 -0.232 0.000 2.710 370 R HA 0.428 4.768 4.340 0.000 0.000 0.270 370 R C -0.876 175.277 176.300 -0.245 0.000 1.021 370 R CA -0.782 55.160 56.100 -0.264 0.000 0.889 370 R CB 1.010 31.244 30.300 -0.110 0.000 1.243 370 R HN 0.289 nan 8.270 nan 0.000 0.464 371 F N 2.187 122.136 119.950 -0.003 0.000 2.427 371 F HA 0.163 4.690 4.527 0.000 0.000 0.352 371 F C 1.350 177.149 175.800 -0.002 0.000 1.100 371 F CA -0.561 57.438 58.000 -0.002 0.000 1.191 371 F CB 0.409 39.409 39.000 0.001 0.000 1.128 371 F HN 0.437 nan 8.300 nan 0.000 0.533 372 N N 1.359 120.179 118.700 0.201 0.000 2.379 372 N HA 0.065 4.805 4.740 0.000 0.000 0.260 372 N C 0.674 176.243 175.510 0.099 0.000 1.254 372 N CA -0.442 52.676 53.050 0.113 0.000 0.958 372 N CB 0.214 38.745 38.487 0.074 0.000 1.208 372 N HN 0.605 nan 8.380 nan 0.000 0.532 373 E N -0.285 119.949 120.200 0.057 0.000 2.136 373 E HA -0.257 4.093 4.350 0.000 0.000 0.202 373 E C 0.943 177.554 176.600 0.018 0.000 1.019 373 E CA 1.977 58.396 56.400 0.033 0.000 0.819 373 E CB -0.167 29.548 29.700 0.025 0.000 0.739 373 E HN 0.567 nan 8.360 nan 0.000 0.458 374 K N -0.881 119.536 120.400 0.029 0.000 2.555 374 K HA 0.024 4.344 4.320 0.000 0.000 0.193 374 K C 0.956 177.557 176.600 0.000 0.000 1.032 374 K CA 0.564 56.861 56.287 0.016 0.000 1.004 374 K CB 0.141 32.657 32.500 0.026 0.000 0.804 374 K HN 0.302 nan 8.250 nan 0.000 0.496 375 G N 1.294 110.087 108.800 -0.011 0.000 2.168 375 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 375 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 375 G C -0.513 174.456 174.900 0.116 0.000 0.997 375 G CA 0.250 45.294 45.100 -0.092 0.000 0.708 375 G HN 0.421 nan 8.290 nan 0.000 0.520 376 E N -0.412 119.901 120.200 0.188 0.000 2.301 376 E HA 0.473 4.823 4.350 0.000 0.000 0.275 376 E C 0.534 177.293 176.600 0.266 0.000 1.030 376 E CA -0.862 55.660 56.400 0.204 0.000 0.852 376 E CB 1.951 31.712 29.700 0.100 0.000 1.060 376 E HN 0.089 nan 8.360 nan 0.000 0.401 377 V N 2.787 122.799 119.914 0.163 0.000 2.637 377 V HA 0.045 4.165 4.120 0.000 0.000 0.296 377 V C 0.056 176.134 176.094 -0.026 0.000 1.046 377 V CA -0.047 62.236 62.300 -0.029 0.000 1.066 377 V CB 0.368 32.148 31.823 -0.072 0.000 0.968 377 V HN 0.810 nan 8.190 nan 0.000 0.483 378 C N 3.937 123.198 119.300 -0.065 0.000 3.173 378 C HA 0.411 4.871 4.460 0.000 0.000 0.310 378 C C -0.020 174.937 174.990 -0.054 0.000 1.306 378 C CA -1.435 57.561 59.018 -0.037 0.000 1.426 378 C CB 2.057 29.789 27.740 -0.014 0.000 1.800 378 C HN 0.888 nan 8.230 nan 0.000 0.470 379 K N 1.554 121.931 120.400 -0.039 0.000 2.349 379 K HA 0.572 4.892 4.320 0.000 0.000 0.288 379 K C -0.434 176.142 176.600 -0.041 0.000 1.058 379 K CA 0.177 56.439 56.287 -0.041 0.000 0.953 379 K CB 0.472 32.954 32.500 -0.031 0.000 0.997 379 K HN 0.857 nan 8.250 nan 0.000 0.477 380 A N 4.748 127.538 122.820 -0.051 0.000 2.343 380 A HA 0.284 4.604 4.320 0.000 0.000 0.316 380 A C -1.061 176.490 177.584 -0.056 0.000 1.104 380 A CA -0.868 51.139 52.037 -0.050 0.000 0.768 380 A CB 1.249 20.217 19.000 -0.053 0.000 1.213 380 A HN 0.666 nan 8.150 nan 0.000 0.456 381 Q N 2.473 122.239 119.800 -0.057 0.000 2.377 381 Q HA 0.323 4.663 4.340 0.000 0.000 0.249 381 Q C -0.657 175.291 176.000 -0.086 0.000 1.005 381 Q CA -0.068 55.692 55.803 -0.071 0.000 0.912 381 Q CB 1.069 29.765 28.738 -0.070 0.000 1.223 381 Q HN 0.550 nan 8.270 nan 0.000 0.459 382 I N 2.901 123.416 120.570 -0.091 0.000 2.412 382 I HA 0.453 4.623 4.170 0.000 0.000 0.296 382 I C 0.024 176.067 176.117 -0.125 0.000 0.987 382 I CA -0.696 60.547 61.300 -0.095 0.000 1.180 382 I CB 1.493 39.442 38.000 -0.084 0.000 1.340 382 I HN 0.538 nan 8.210 nan 0.000 0.455 383 M N 5.738 125.260 119.600 -0.129 0.000 2.395 383 M HA 0.442 4.922 4.480 0.000 0.000 0.307 383 M C -1.219 174.968 176.300 -0.189 0.000 1.091 383 M CA -0.498 54.703 55.300 -0.165 0.000 0.919 383 M CB 2.084 34.591 32.600 -0.155 0.000 1.662 383 M HN 0.512 nan 8.290 nan 0.000 0.440 384 N N 1.780 120.297 118.700 -0.304 0.000 2.498 384 N HA 0.528 5.268 4.740 0.000 0.000 0.287 384 N C -1.380 173.934 175.510 -0.327 0.000 1.097 384 N CA -0.506 52.283 53.050 -0.435 0.000 0.973 384 N CB 2.271 40.165 38.487 -0.989 0.000 1.153 384 N HN 0.368 nan 8.380 nan 0.000 0.472 385 V N 1.022 120.800 119.914 -0.225 0.000 2.680 385 V HA 0.610 4.730 4.120 0.000 0.000 0.309 385 V C -0.975 174.927 176.094 -0.320 0.000 1.052 385 V CA -0.290 61.802 62.300 -0.347 0.000 0.908 385 V CB 1.826 33.430 31.823 -0.364 0.000 1.001 385 V HN 0.663 nan 8.190 nan 0.000 0.431 386 S N 5.737 121.148 115.700 -0.482 0.000 2.605 386 S HA 0.591 5.061 4.470 0.000 0.000 0.308 386 S C -1.388 172.939 174.600 -0.455 0.000 1.113 386 S CA -0.391 57.621 58.200 -0.313 0.000 1.049 386 S CB 1.075 64.203 63.200 -0.121 0.000 1.001 386 S HN 0.733 nan 8.310 nan 0.000 0.480 387 W N 1.659 122.958 121.300 -0.001 0.000 2.551 387 W HA 0.610 5.270 4.660 0.000 0.000 0.330 387 W C 0.277 176.774 176.519 -0.038 0.000 1.063 387 W CA -0.535 56.805 57.345 -0.009 0.000 1.222 387 W CB 1.431 30.946 29.460 0.091 0.000 1.349 387 W HN 0.400 nan 8.180 nan 0.000 0.536 388 S N 1.534 117.360 115.700 0.210 0.000 2.513 388 S HA 0.879 5.349 4.470 0.000 0.000 0.299 388 S C -0.745 173.908 174.600 0.088 0.000 1.087 388 S CA -0.710 57.576 58.200 0.143 0.000 1.012 388 S CB 1.601 64.928 63.200 0.212 0.000 1.044 388 S HN 0.530 nan 8.310 nan 0.000 0.485 389 A N 1.450 124.313 122.820 0.072 0.000 2.539 389 A HA 0.630 4.950 4.320 0.000 0.000 0.296 389 A C -1.342 176.223 177.584 -0.031 0.000 1.073 389 A CA -0.702 51.336 52.037 0.001 0.000 0.700 389 A CB 1.135 20.151 19.000 0.027 0.000 1.296 389 A HN 0.641 nan 8.150 nan 0.000 0.405 390 D N 0.726 121.062 120.400 -0.106 0.000 2.383 390 D HA 0.042 4.682 4.640 0.000 0.000 0.245 390 D C 0.614 176.908 176.300 -0.010 0.000 1.263 390 D CA 0.221 54.167 54.000 -0.090 0.000 0.936 390 D CB 0.046 40.781 40.800 -0.109 0.000 1.053 390 D HN 0.557 nan 8.370 nan 0.000 0.507 391 H N 3.952 123.019 119.070 -0.005 0.000 2.567 391 H HA 0.036 4.592 4.556 0.000 0.000 0.276 391 H C 1.365 176.661 175.328 -0.053 0.000 1.016 391 H CA 0.699 56.727 56.048 -0.033 0.000 1.186 391 H CB 0.426 30.172 29.762 -0.026 0.000 1.351 391 H HN 0.457 nan 8.280 nan 0.000 0.605 392 R N -0.291 120.268 120.500 0.098 0.000 2.090 392 R HA -0.073 4.267 4.340 0.000 0.000 0.228 392 R C 1.451 177.770 176.300 0.033 0.000 1.110 392 R CA 1.725 57.856 56.100 0.052 0.000 0.973 392 R CB 0.199 30.509 30.300 0.016 0.000 0.869 392 R HN 0.274 nan 8.270 nan 0.000 0.440 393 I N -2.720 117.849 120.570 -0.001 0.000 4.227 393 I HA 0.261 4.431 4.170 0.000 0.000 0.334 393 I C 0.109 176.197 176.117 -0.049 0.000 1.341 393 I CA 0.062 61.349 61.300 -0.022 0.000 1.123 393 I CB 0.589 38.562 38.000 -0.044 0.000 1.097 393 I HN -0.168 nan 8.210 nan 0.000 0.399 394 I N 3.470 123.979 120.570 -0.102 0.000 2.355 394 I HA 0.307 4.477 4.170 0.000 0.000 0.288 394 I C -0.525 175.362 176.117 -0.383 0.000 0.999 394 I CA -0.718 60.472 61.300 -0.184 0.000 1.163 394 I CB 1.059 38.951 38.000 -0.181 0.000 1.316 394 I HN 0.141 nan 8.210 nan 0.000 0.454 395 D N 4.422 124.645 120.400 -0.297 0.000 2.451 395 D HA 0.209 4.849 4.640 0.000 0.000 0.259 395 D C 1.307 177.336 176.300 -0.452 0.000 1.201 395 D CA -0.526 53.248 54.000 -0.377 0.000 1.028 395 D CB 0.698 41.435 40.800 -0.106 0.000 1.095 395 D HN 0.489 nan 8.370 nan 0.000 0.539 396 G N -0.805 107.748 108.800 -0.411 0.000 2.402 396 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 396 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 396 G C 1.507 176.327 174.900 -0.133 0.000 1.162 396 G CA 1.204 46.148 45.100 -0.260 0.000 0.777 396 G HN 0.656 nan 8.290 nan 0.000 0.539 397 A N 0.471 123.222 122.820 -0.114 0.000 1.917 397 A HA -0.093 4.227 4.320 0.000 0.000 0.219 397 A C 2.530 180.008 177.584 -0.178 0.000 1.182 397 A CA 2.632 54.610 52.037 -0.099 0.000 0.633 397 A CB -1.032 17.945 19.000 -0.039 0.000 0.819 397 A HN 0.316 nan 8.150 nan 0.000 0.448 398 T N -0.686 113.750 114.554 -0.197 0.000 2.737 398 T HA -0.093 4.257 4.350 0.000 0.000 0.265 398 T C 1.881 176.298 174.700 -0.472 0.000 1.038 398 T CA 1.449 63.370 62.100 -0.299 0.000 1.144 398 T CB -0.440 68.322 68.868 -0.178 0.000 0.866 398 T HN 0.144 nan 8.240 nan 0.000 0.434 399 V N 1.087 120.779 119.914 -0.370 0.000 2.295 399 V HA -0.176 3.944 4.120 0.000 0.000 0.246 399 V C 2.752 178.493 176.094 -0.589 0.000 1.049 399 V CA 1.871 63.917 62.300 -0.423 0.000 1.024 399 V CB -0.726 30.950 31.823 -0.244 0.000 0.648 399 V HN 0.447 nan 8.190 nan 0.000 0.447 400 S N -0.769 114.520 115.700 -0.685 0.000 2.353 400 S HA -0.227 4.243 4.470 0.000 0.000 0.222 400 S C 2.165 176.559 174.600 -0.345 0.000 1.035 400 S CA 1.677 59.453 58.200 -0.707 0.000 1.025 400 S CB -0.238 62.713 63.200 -0.416 0.000 0.902 400 S HN 0.501 nan 8.310 nan 0.000 0.440 401 R N -0.503 119.803 120.500 -0.322 0.000 2.083 401 R HA -0.121 4.219 4.340 0.000 0.000 0.237 401 R C 2.176 178.258 176.300 -0.363 0.000 1.137 401 R CA 1.774 57.724 56.100 -0.250 0.000 0.951 401 R CB -0.780 29.419 30.300 -0.167 0.000 0.851 401 R HN 0.579 nan 8.270 nan 0.000 0.434 402 F N 1.355 120.751 119.950 -0.924 0.000 2.186 402 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 402 F C 2.603 178.212 175.800 -0.319 0.000 1.090 402 F CA 1.587 59.154 58.000 -0.722 0.000 1.307 402 F CB -0.388 38.088 39.000 -0.874 0.000 1.019 402 F HN -0.109 nan 8.300 nan 0.000 0.489 403 S N 0.660 116.105 115.700 -0.425 0.000 2.343 403 S HA -0.230 4.240 4.470 0.000 0.000 0.219 403 S C 1.947 176.581 174.600 0.057 0.000 1.033 403 S CA 1.794 59.877 58.200 -0.195 0.000 1.014 403 S CB -0.617 62.676 63.200 0.155 0.000 0.915 403 S HN 0.536 nan 8.310 nan 0.000 0.435 404 N N 1.426 120.158 118.700 0.053 0.000 2.132 404 N HA -0.122 4.618 4.740 0.000 0.000 0.191 404 N C 1.579 177.121 175.510 0.052 0.000 1.015 404 N CA 1.311 54.414 53.050 0.089 0.000 0.864 404 N CB -0.787 37.742 38.487 0.071 0.000 1.006 404 N HN 0.400 nan 8.380 nan 0.000 0.430 405 L N -0.639 120.584 121.223 -0.000 0.000 2.056 405 L HA -0.023 4.317 4.340 0.000 0.000 0.207 405 L C 2.124 178.996 176.870 0.003 0.000 1.078 405 L CA 1.408 56.235 54.840 -0.022 0.000 0.749 405 L CB -0.873 41.242 42.059 0.093 0.000 0.901 405 L HN 0.290 nan 8.230 nan 0.000 0.433 406 W N 0.903 122.095 121.300 -0.179 0.000 2.355 406 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 406 W C 2.679 179.258 176.519 0.101 0.000 1.206 406 W CA 2.418 59.757 57.345 -0.011 0.000 1.284 406 W CB -0.130 29.177 29.460 -0.255 0.000 1.145 406 W HN 0.122 nan 8.180 nan 0.000 0.502 407 K N 0.198 120.752 120.400 0.257 0.000 2.032 407 K HA -0.245 4.075 4.320 0.000 0.000 0.209 407 K C 2.424 179.005 176.600 -0.032 0.000 1.048 407 K CA 2.204 58.555 56.287 0.107 0.000 0.927 407 K CB -0.567 32.058 32.500 0.209 0.000 0.712 407 K HN 0.255 nan 8.250 nan 0.000 0.441 408 S N -0.486 115.198 115.700 -0.028 0.000 2.383 408 S HA -0.160 4.310 4.470 0.000 0.000 0.227 408 S C 1.911 176.419 174.600 -0.154 0.000 1.026 408 S CA 0.803 58.952 58.200 -0.084 0.000 0.981 408 S CB -0.573 62.624 63.200 -0.004 0.000 0.818 408 S HN 0.349 nan 8.310 nan 0.000 0.472 409 Y N 1.550 121.844 120.300 -0.009 0.000 2.403 409 Y HA 0.209 4.759 4.550 0.000 0.000 0.291 409 Y C 2.110 177.913 175.900 -0.162 0.000 1.143 409 Y CA 0.337 58.414 58.100 -0.039 0.000 1.257 409 Y CB -0.332 38.128 38.460 0.001 0.000 0.984 409 Y HN 0.286 nan 8.280 nan 0.000 0.550 410 L N -1.159 120.007 121.223 -0.094 0.000 2.253 410 L HA -0.031 4.309 4.340 0.000 0.000 0.205 410 L C 1.914 178.690 176.870 -0.157 0.000 1.078 410 L CA 0.674 55.413 54.840 -0.167 0.000 0.805 410 L CB -0.172 41.680 42.059 -0.345 0.000 0.963 410 L HN 0.112 nan 8.230 nan 0.000 0.459 411 E N 0.371 120.468 120.200 -0.173 0.000 2.274 411 E HA -0.032 4.318 4.350 0.000 0.000 0.194 411 E C -0.019 176.426 176.600 -0.259 0.000 0.996 411 E CA 0.514 56.809 56.400 -0.176 0.000 0.840 411 E CB 0.238 29.854 29.700 -0.140 0.000 0.772 411 E HN 0.442 nan 8.360 nan 0.000 0.491 412 N N 0.469 118.930 118.700 -0.398 0.000 2.725 412 N HA 0.117 4.857 4.740 0.000 0.000 0.248 412 N C -2.477 172.780 175.510 -0.422 0.000 1.402 412 N CA -0.879 51.810 53.050 -0.601 0.000 0.766 412 N CB 1.559 39.186 38.487 -1.434 0.000 1.223 412 N HN -0.064 nan 8.380 nan 0.000 0.515 413 P HA -0.063 nan 4.420 nan 0.000 0.225 413 P C 1.395 178.754 177.300 0.098 0.000 1.148 413 P CA 0.688 63.790 63.100 0.003 0.000 0.779 413 P CB 0.407 32.095 31.700 -0.019 0.000 0.780 414 A N -0.854 122.012 122.820 0.078 0.000 1.978 414 A HA -0.219 4.101 4.320 0.000 0.000 0.220 414 A C 1.753 179.565 177.584 0.379 0.000 1.170 414 A CA 1.402 53.555 52.037 0.194 0.000 0.636 414 A CB -1.696 17.421 19.000 0.195 0.000 0.810 414 A HN 0.063 nan 8.150 nan 0.000 0.448 415 F N -0.273 119.761 119.950 0.140 0.000 2.161 415 F HA -0.163 4.364 4.527 0.000 0.000 0.300 415 F C 2.445 178.416 175.800 0.284 0.000 1.089 415 F CA 0.816 58.944 58.000 0.213 0.000 1.282 415 F CB -1.039 38.094 39.000 0.221 0.000 1.010 415 F HN 0.190 nan 8.300 nan 0.000 0.485 416 M N -0.896 118.949 119.600 0.408 0.000 2.117 416 M HA -0.217 4.263 4.480 0.000 0.000 0.262 416 M C 2.429 178.798 176.300 0.114 0.000 1.065 416 M CA 1.284 56.666 55.300 0.137 0.000 1.114 416 M CB -0.754 31.873 32.600 0.044 0.000 1.361 416 M HN 0.134 nan 8.290 nan 0.000 0.408 417 L N 0.475 121.781 121.223 0.138 0.000 2.064 417 L HA -0.303 4.037 4.340 0.000 0.000 0.216 417 L C 2.451 179.374 176.870 0.089 0.000 1.077 417 L CA 1.574 56.476 54.840 0.103 0.000 0.766 417 L CB -0.486 41.638 42.059 0.109 0.000 0.890 417 L HN 0.399 nan 8.230 nan 0.000 0.435 418 L N -0.685 120.606 121.223 0.113 0.000 2.083 418 L HA -0.254 4.086 4.340 0.000 0.000 0.209 418 L C 1.474 178.379 176.870 0.059 0.000 1.083 418 L CA 1.581 56.468 54.840 0.079 0.000 0.752 418 L CB -0.220 41.883 42.059 0.073 0.000 0.899 418 L HN 0.404 nan 8.230 nan 0.000 0.433 419 D N -0.923 119.516 120.400 0.066 0.000 2.433 419 D HA 0.193 4.833 4.640 0.000 0.000 0.211 419 D C 0.568 176.886 176.300 0.029 0.000 1.114 419 D CA -0.000 54.028 54.000 0.047 0.000 0.837 419 D CB 0.642 41.478 40.800 0.061 0.000 0.984 419 D HN 0.243 nan 8.370 nan 0.000 0.505 420 L N 0.836 122.075 121.223 0.026 0.000 2.436 420 L HA 0.283 4.623 4.340 0.000 0.000 0.265 420 L C 0.738 177.618 176.870 0.017 0.000 1.168 420 L CA -0.006 54.844 54.840 0.016 0.000 0.815 420 L CB 0.814 42.882 42.059 0.015 0.000 1.109 420 L HN -0.379 nan 8.230 nan 0.000 0.462 421 K N 0.000 120.407 120.400 0.012 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.293 56.287 0.010 0.000 0.838 421 K CB 0.000 32.504 32.500 0.007 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543