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 1dvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSLKGSRTE KNILTAFAGE SQARNRYNYF GGQAKKDGFV QISDIFAETA DATA SEQUENCE DQEREHAKRL FKFLEGGDLE IVAAFPAGII ADTHANLIAS AAGEHHEYTE DATA SEQUENCE MYPSFARIAR EEGYEEIARV FASIAVAEEF HEKRFLDFAR NIKEGRVFLR DATA SEQUENCE EQATKWRCRN CGYVHEGTGA PELCPACAHP KAHFELLGIN W 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.722 32.600 0.204 0.000 1.302 2 K N 2.058 122.527 120.400 0.115 0.000 3.551 2 K HA 0.476 4.806 4.320 0.016 0.000 0.224 2 K C 0.448 177.147 176.600 0.166 0.000 1.133 2 K CA -0.068 56.285 56.287 0.109 0.000 1.644 2 K CB -0.639 31.904 32.500 0.071 0.000 2.278 2 K HN 0.640 nan 8.250 nan 0.000 0.616 3 S N -0.815 114.980 115.700 0.157 0.000 2.608 3 S HA 0.350 4.829 4.470 0.016 0.000 0.291 3 S C 0.748 175.435 174.600 0.146 0.000 1.146 3 S CA -0.776 57.487 58.200 0.106 0.000 1.043 3 S CB 1.088 64.323 63.200 0.058 0.000 1.037 3 S HN 0.357 nan 8.310 nan 0.000 0.520 4 L N 1.959 123.183 121.223 0.001 0.000 2.298 4 L HA 0.326 4.676 4.340 0.016 0.000 0.209 4 L C 1.058 177.901 176.870 -0.045 0.000 1.084 4 L CA 0.727 55.491 54.840 -0.127 0.000 0.816 4 L CB -0.344 41.572 42.059 -0.238 0.000 0.967 4 L HN 0.647 nan 8.230 nan 0.000 0.460 5 K N 1.180 121.567 120.400 -0.022 0.000 2.477 5 K HA 0.081 4.411 4.320 0.016 0.000 0.275 5 K C 1.191 177.797 176.600 0.009 0.000 1.054 5 K CA 1.055 57.334 56.287 -0.014 0.000 1.135 5 K CB -0.428 32.067 32.500 -0.008 0.000 0.854 5 K HN 0.397 nan 8.250 nan 0.000 0.484 6 G N 1.846 110.646 108.800 0.000 0.000 2.241 6 G HA2 -0.337 3.633 3.960 0.016 0.000 0.244 6 G HA3 -0.337 3.633 3.960 0.016 0.000 0.244 6 G C 0.331 175.242 174.900 0.019 0.000 0.998 6 G CA 0.460 45.566 45.100 0.010 0.000 0.621 6 G HN 0.759 nan 8.290 nan 0.000 0.519 7 S N 0.089 115.809 115.700 0.034 0.000 2.580 7 S HA 0.501 4.980 4.470 0.016 0.000 0.266 7 S C 1.488 176.102 174.600 0.022 0.000 1.354 7 S CA 0.568 58.806 58.200 0.064 0.000 1.008 7 S CB 1.417 64.702 63.200 0.143 0.000 0.898 7 S HN 0.325 nan 8.310 nan 0.000 0.555 8 R N 0.357 120.877 120.500 0.033 0.000 2.090 8 R HA -0.043 4.306 4.340 0.016 0.000 0.228 8 R C 2.241 178.508 176.300 -0.056 0.000 1.110 8 R CA 1.628 57.723 56.100 -0.009 0.000 0.973 8 R CB -1.447 28.855 30.300 0.003 0.000 0.869 8 R HN 0.863 nan 8.270 nan 0.000 0.440 9 T N 0.864 115.405 114.554 -0.022 0.000 2.803 9 T HA -0.182 4.178 4.350 0.016 0.000 0.269 9 T C 1.587 176.211 174.700 -0.127 0.000 1.052 9 T CA 1.604 63.664 62.100 -0.066 0.000 1.136 9 T CB -0.064 68.793 68.868 -0.019 0.000 0.864 9 T HN 0.432 nan 8.240 nan 0.000 0.467 10 E N 0.758 120.881 120.200 -0.130 0.000 2.038 10 E HA -0.178 4.182 4.350 0.016 0.000 0.195 10 E C 2.053 178.604 176.600 -0.082 0.000 1.000 10 E CA 1.251 57.581 56.400 -0.116 0.000 0.803 10 E CB 0.020 29.667 29.700 -0.089 0.000 0.750 10 E HN 0.400 nan 8.360 nan 0.000 0.448 11 K N 0.055 120.408 120.400 -0.080 0.000 2.217 11 K HA -0.047 4.282 4.320 0.016 0.000 0.202 11 K C 1.859 178.379 176.600 -0.134 0.000 1.051 11 K CA 1.140 57.387 56.287 -0.067 0.000 0.952 11 K CB -0.087 32.383 32.500 -0.050 0.000 0.736 11 K HN 0.196 nan 8.250 nan 0.000 0.453 12 N N 0.755 119.291 118.700 -0.274 0.000 2.142 12 N HA -0.082 4.667 4.740 0.016 0.000 0.186 12 N C 1.760 177.090 175.510 -0.300 0.000 1.023 12 N CA 0.797 53.435 53.050 -0.686 0.000 0.852 12 N CB -0.027 37.795 38.487 -1.109 0.000 0.998 12 N HN 0.059 nan 8.380 nan 0.000 0.424 13 I N 0.717 121.296 120.570 0.015 0.000 2.163 13 I HA -0.243 3.937 4.170 0.016 0.000 0.243 13 I C 2.194 178.452 176.117 0.235 0.000 1.085 13 I CA 0.798 62.234 61.300 0.227 0.000 1.347 13 I CB -0.150 37.921 38.000 0.118 0.000 1.044 13 I HN 0.192 nan 8.210 nan 0.000 0.408 14 L N 0.306 121.611 121.223 0.136 0.000 2.191 14 L HA -0.157 4.192 4.340 0.016 0.000 0.212 14 L C 2.361 179.410 176.870 0.298 0.000 1.103 14 L CA 2.004 56.977 54.840 0.221 0.000 0.769 14 L CB -0.860 41.276 42.059 0.128 0.000 0.908 14 L HN 0.147 nan 8.230 nan 0.000 0.438 15 T N -0.480 114.196 114.554 0.203 0.000 2.857 15 T HA -0.041 4.319 4.350 0.016 0.000 0.266 15 T C 1.911 176.831 174.700 0.367 0.000 1.048 15 T CA 1.088 63.349 62.100 0.268 0.000 1.139 15 T CB -0.321 68.648 68.868 0.170 0.000 0.874 15 T HN 0.500 nan 8.240 nan 0.000 0.455 16 A N 1.376 124.427 122.820 0.385 0.000 1.858 16 A HA -0.040 4.289 4.320 0.016 0.000 0.216 16 A C 1.985 179.836 177.584 0.445 0.000 1.190 16 A CA 1.426 53.738 52.037 0.458 0.000 0.617 16 A CB -1.148 18.223 19.000 0.618 0.000 0.827 16 A HN 0.467 nan 8.150 nan 0.000 0.443 17 F N 1.173 121.319 119.950 0.326 0.000 2.115 17 F HA -0.253 4.283 4.527 0.015 0.000 0.300 17 F C 2.445 178.355 175.800 0.184 0.000 1.092 17 F CA 1.545 59.705 58.000 0.266 0.000 1.245 17 F CB -0.363 38.809 39.000 0.286 0.000 0.995 17 F HN 0.249 nan 8.300 nan 0.000 0.481 18 A N -0.198 122.742 122.820 0.200 0.000 1.929 18 A HA 0.047 4.376 4.320 0.016 0.000 0.216 18 A C 2.446 179.948 177.584 -0.136 0.000 1.176 18 A CA 1.471 53.503 52.037 -0.008 0.000 0.628 18 A CB -1.638 17.451 19.000 0.147 0.000 0.816 18 A HN 0.502 nan 8.150 nan 0.000 0.444 19 G N -0.746 108.152 108.800 0.163 0.000 2.426 19 G HA2 -0.060 3.910 3.960 0.016 0.000 0.214 19 G HA3 -0.060 3.910 3.960 0.016 0.000 0.214 19 G C 1.328 176.257 174.900 0.049 0.000 1.156 19 G CA 0.665 45.886 45.100 0.202 0.000 0.802 19 G HN 0.443 nan 8.290 nan 0.000 0.534 20 E N 1.354 121.608 120.200 0.090 0.000 2.110 20 E HA -0.086 4.273 4.350 0.016 0.000 0.193 20 E C 2.789 179.296 176.600 -0.156 0.000 0.988 20 E CA 0.969 57.399 56.400 0.049 0.000 0.804 20 E CB -0.297 29.511 29.700 0.180 0.000 0.745 20 E HN 0.330 nan 8.360 nan 0.000 0.458 21 S N 1.354 116.857 115.700 -0.329 0.000 2.368 21 S HA -0.162 4.318 4.470 0.016 0.000 0.225 21 S C 1.935 176.332 174.600 -0.338 0.000 1.030 21 S CA 1.030 58.985 58.200 -0.409 0.000 0.999 21 S CB -0.128 62.721 63.200 -0.585 0.000 0.844 21 S HN 0.335 nan 8.310 nan 0.000 0.459 22 Q N 0.511 120.110 119.800 -0.335 0.000 2.297 22 Q HA 0.120 4.470 4.340 0.016 0.000 0.204 22 Q C 2.342 178.109 176.000 -0.389 0.000 0.962 22 Q CA 1.010 56.608 55.803 -0.342 0.000 0.879 22 Q CB -0.247 28.276 28.738 -0.358 0.000 0.947 22 Q HN 0.582 nan 8.270 nan 0.000 0.462 23 A N 1.385 123.985 122.820 -0.366 0.000 1.929 23 A HA -0.158 4.171 4.320 0.016 0.000 0.216 23 A C 2.035 179.188 177.584 -0.718 0.000 1.176 23 A CA 1.074 52.758 52.037 -0.589 0.000 0.628 23 A CB -0.396 18.353 19.000 -0.418 0.000 0.816 23 A HN 0.227 nan 8.150 nan 0.000 0.444 24 R N -0.048 120.209 120.500 -0.404 0.000 2.096 24 R HA -0.201 4.148 4.340 0.016 0.000 0.240 24 R C 1.869 177.923 176.300 -0.410 0.000 1.139 24 R CA 1.968 57.895 56.100 -0.288 0.000 0.952 24 R CB -0.345 29.832 30.300 -0.205 0.000 0.854 24 R HN 0.504 nan 8.270 nan 0.000 0.436 25 N N 0.499 118.885 118.700 -0.523 0.000 2.084 25 N HA -0.139 4.611 4.740 0.016 0.000 0.190 25 N C 1.802 176.544 175.510 -1.280 0.000 1.030 25 N CA 1.457 54.008 53.050 -0.831 0.000 0.849 25 N CB -0.205 37.892 38.487 -0.650 0.000 1.012 25 N HN 0.324 nan 8.380 nan 0.000 0.423 26 R N -0.262 119.639 120.500 -0.999 0.000 2.096 26 R HA -0.108 4.241 4.340 0.016 0.000 0.235 26 R C 1.951 177.559 176.300 -1.154 0.000 1.127 26 R CA 1.019 56.430 56.100 -1.149 0.000 0.968 26 R CB -0.396 29.329 30.300 -0.958 0.000 0.861 26 R HN 0.319 nan 8.270 nan 0.000 0.440 27 Y N 1.108 121.036 120.300 -0.619 0.000 2.181 27 Y HA -0.136 4.421 4.550 0.011 0.000 0.288 27 Y C 1.857 177.560 175.900 -0.328 0.000 1.146 27 Y CA 0.618 58.536 58.100 -0.304 0.000 1.164 27 Y CB -0.927 37.583 38.460 0.083 0.000 0.982 27 Y HN 0.134 nan 8.280 nan 0.000 0.515 28 N N -1.048 117.513 118.700 -0.232 0.000 2.120 28 N HA -0.216 4.533 4.740 0.016 0.000 0.188 28 N C 1.363 176.795 175.510 -0.130 0.000 1.024 28 N CA 1.445 54.399 53.050 -0.161 0.000 0.852 28 N CB -0.330 38.040 38.487 -0.195 0.000 1.003 28 N HN 0.223 nan 8.380 nan 0.000 0.424 29 Y N -0.428 119.710 120.300 -0.271 0.000 2.314 29 Y HA -0.024 4.534 4.550 0.012 0.000 0.293 29 Y C 1.643 177.443 175.900 -0.165 0.000 1.129 29 Y CA 0.250 58.216 58.100 -0.224 0.000 1.201 29 Y CB -0.770 37.530 38.460 -0.266 0.000 0.999 29 Y HN 0.059 nan 8.280 nan 0.000 0.541 30 F N -0.011 119.779 119.950 -0.267 0.000 2.186 30 F HA 0.030 4.567 4.527 0.016 0.000 0.299 30 F C 2.525 177.984 175.800 -0.568 0.000 1.090 30 F CA 0.593 58.212 58.000 -0.636 0.000 1.307 30 F CB -1.429 36.733 39.000 -1.397 0.000 1.019 30 F HN 0.066 nan 8.300 nan 0.000 0.489 31 G N 0.010 108.706 108.800 -0.173 0.000 2.440 31 G HA2 -0.202 3.768 3.960 0.016 0.000 0.218 31 G HA3 -0.202 3.768 3.960 0.016 0.000 0.218 31 G C 2.077 177.053 174.900 0.127 0.000 1.154 31 G CA 0.985 46.171 45.100 0.144 0.000 0.767 31 G HN 0.513 nan 8.290 nan 0.000 0.552 32 G N -0.093 108.762 108.800 0.091 0.000 2.408 32 G HA2 -0.154 3.816 3.960 0.016 0.000 0.217 32 G HA3 -0.154 3.816 3.960 0.016 0.000 0.217 32 G C 1.780 176.733 174.900 0.089 0.000 1.150 32 G CA 1.264 46.417 45.100 0.088 0.000 0.776 32 G HN 0.497 nan 8.290 nan 0.000 0.542 33 Q N 0.846 120.703 119.800 0.095 0.000 2.119 33 Q HA 0.153 4.503 4.340 0.016 0.000 0.201 33 Q C 2.593 178.676 176.000 0.139 0.000 0.972 33 Q CA 1.770 57.633 55.803 0.100 0.000 0.847 33 Q CB -0.565 28.235 28.738 0.104 0.000 0.903 33 Q HN 0.354 nan 8.270 nan 0.000 0.433 34 A N 0.339 123.270 122.820 0.185 0.000 1.877 34 A HA -0.193 4.136 4.320 0.016 0.000 0.216 34 A C 2.061 179.783 177.584 0.231 0.000 1.186 34 A CA 1.881 54.096 52.037 0.297 0.000 0.620 34 A CB -0.614 18.611 19.000 0.376 0.000 0.822 34 A HN 0.341 nan 8.150 nan 0.000 0.443 35 K N 0.308 120.800 120.400 0.153 0.000 2.152 35 K HA -0.120 4.210 4.320 0.016 0.000 0.206 35 K C 1.856 178.481 176.600 0.042 0.000 1.048 35 K CA 1.726 58.063 56.287 0.084 0.000 0.933 35 K CB -0.113 32.428 32.500 0.067 0.000 0.721 35 K HN 0.462 nan 8.250 nan 0.000 0.447 36 K N 0.056 120.490 120.400 0.057 0.000 2.167 36 K HA -0.066 4.263 4.320 0.016 0.000 0.203 36 K C 1.048 177.644 176.600 -0.006 0.000 1.052 36 K CA 1.176 57.478 56.287 0.024 0.000 0.956 36 K CB 0.037 32.557 32.500 0.034 0.000 0.735 36 K HN 0.212 nan 8.250 nan 0.000 0.451 37 D N 0.073 120.485 120.400 0.019 0.000 2.348 37 D HA -0.020 4.629 4.640 0.016 0.000 0.216 37 D C 0.883 176.940 176.300 -0.406 0.000 0.970 37 D CA 0.774 54.741 54.000 -0.056 0.000 0.889 37 D CB 0.238 41.167 40.800 0.214 0.000 0.912 37 D HN 0.407 nan 8.370 nan 0.000 0.524 38 G N 0.692 109.304 108.800 -0.313 0.000 2.165 38 G HA2 -0.251 3.718 3.960 0.016 0.000 0.226 38 G HA3 -0.251 3.718 3.960 0.016 0.000 0.226 38 G C -0.212 174.477 174.900 -0.351 0.000 1.035 38 G CA -0.487 44.400 45.100 -0.355 0.000 0.744 38 G HN 0.214 nan 8.290 nan 0.000 0.501 39 F N 0.003 120.057 119.950 0.173 0.000 2.550 39 F HA 0.463 4.997 4.527 0.012 0.000 0.348 39 F C 1.390 177.230 175.800 0.066 0.000 1.219 39 F CA -0.938 57.165 58.000 0.171 0.000 1.203 39 F CB 0.923 39.969 39.000 0.077 0.000 1.436 39 F HN -0.048 nan 8.300 nan 0.000 0.541 40 V N 0.733 120.740 119.914 0.156 0.000 2.343 40 V HA -0.306 3.823 4.120 0.016 0.000 0.247 40 V C 2.515 178.647 176.094 0.063 0.000 1.051 40 V CA 2.302 64.622 62.300 0.033 0.000 1.036 40 V CB -0.362 31.356 31.823 -0.175 0.000 0.654 40 V HN 0.763 nan 8.190 nan 0.000 0.451 41 Q N -0.305 119.552 119.800 0.096 0.000 2.124 41 Q HA -0.193 4.156 4.340 0.016 0.000 0.202 41 Q C 2.240 178.142 176.000 -0.164 0.000 0.977 41 Q CA 1.907 57.719 55.803 0.016 0.000 0.850 41 Q CB -0.134 28.650 28.738 0.077 0.000 0.901 41 Q HN 0.643 nan 8.270 nan 0.000 0.429 42 I N 0.199 120.617 120.570 -0.254 0.000 2.315 42 I HA -0.226 3.954 4.170 0.016 0.000 0.248 42 I C 2.582 178.645 176.117 -0.090 0.000 1.117 42 I CA 0.865 61.897 61.300 -0.446 0.000 1.404 42 I CB -0.374 37.382 38.000 -0.407 0.000 1.071 42 I HN 0.249 nan 8.210 nan 0.000 0.419 43 S N 1.025 116.781 115.700 0.095 0.000 2.353 43 S HA -0.243 4.236 4.470 0.016 0.000 0.222 43 S C 1.650 176.339 174.600 0.147 0.000 1.035 43 S CA 2.050 60.367 58.200 0.194 0.000 1.025 43 S CB -0.254 63.033 63.200 0.145 0.000 0.902 43 S HN 0.379 nan 8.310 nan 0.000 0.440 44 D N 0.595 121.033 120.400 0.064 0.000 2.218 44 D HA -0.012 4.638 4.640 0.016 0.000 0.204 44 D C 1.722 178.033 176.300 0.019 0.000 0.976 44 D CA 0.722 54.752 54.000 0.050 0.000 0.853 44 D CB -0.281 40.542 40.800 0.039 0.000 0.939 44 D HN 0.429 nan 8.370 nan 0.000 0.481 45 I N -0.240 120.287 120.570 -0.071 0.000 2.406 45 I HA -0.175 4.004 4.170 0.016 0.000 0.249 45 I C 1.802 177.866 176.117 -0.089 0.000 1.122 45 I CA 0.345 61.562 61.300 -0.138 0.000 1.431 45 I CB 0.015 37.847 38.000 -0.280 0.000 1.087 45 I HN -0.152 nan 8.210 nan 0.000 0.424 46 F N 0.986 120.952 119.950 0.027 0.000 2.043 46 F HA -0.332 4.201 4.527 0.009 0.000 0.297 46 F C 2.590 178.419 175.800 0.049 0.000 1.121 46 F CA 1.615 59.664 58.000 0.081 0.000 1.199 46 F CB -1.252 37.819 39.000 0.119 0.000 0.968 46 F HN 0.059 nan 8.300 nan 0.000 0.478 47 A N -0.770 122.199 122.820 0.248 0.000 1.940 47 A HA -0.255 4.074 4.320 0.016 0.000 0.219 47 A C 2.229 179.863 177.584 0.082 0.000 1.176 47 A CA 1.896 54.016 52.037 0.138 0.000 0.631 47 A CB -0.921 18.140 19.000 0.102 0.000 0.814 47 A HN 0.500 nan 8.150 nan 0.000 0.446 48 E N -0.709 119.519 120.200 0.047 0.000 2.072 48 E HA -0.154 4.205 4.350 0.016 0.000 0.191 48 E C 1.948 178.536 176.600 -0.020 0.000 0.985 48 E CA 1.605 58.013 56.400 0.014 0.000 0.801 48 E CB -0.145 29.554 29.700 -0.001 0.000 0.750 48 E HN 0.575 nan 8.360 nan 0.000 0.452 49 T N 0.951 115.457 114.554 -0.080 0.000 2.720 49 T HA -0.168 4.191 4.350 0.016 0.000 0.268 49 T C 1.912 176.619 174.700 0.013 0.000 1.037 49 T CA 1.341 63.310 62.100 -0.218 0.000 1.144 49 T CB -0.424 68.177 68.868 -0.445 0.000 0.864 49 T HN 0.347 nan 8.240 nan 0.000 0.444 50 A N 2.301 125.224 122.820 0.171 0.000 1.896 50 A HA -0.268 4.061 4.320 0.016 0.000 0.220 50 A C 2.123 179.731 177.584 0.041 0.000 1.206 50 A CA 2.229 54.363 52.037 0.161 0.000 0.647 50 A CB -0.865 18.198 19.000 0.104 0.000 0.828 50 A HN 0.389 nan 8.150 nan 0.000 0.455 51 D N -0.869 119.542 120.400 0.019 0.000 2.144 51 D HA -0.099 4.551 4.640 0.016 0.000 0.200 51 D C 2.226 178.505 176.300 -0.034 0.000 0.978 51 D CA 1.301 55.297 54.000 -0.006 0.000 0.833 51 D CB -0.392 40.412 40.800 0.006 0.000 0.961 51 D HN 0.666 nan 8.370 nan 0.000 0.470 52 Q N 0.211 119.982 119.800 -0.048 0.000 2.167 52 Q HA -0.101 4.248 4.340 0.016 0.000 0.202 52 Q C 1.805 177.613 176.000 -0.319 0.000 0.970 52 Q CA 0.681 56.405 55.803 -0.133 0.000 0.855 52 Q CB 0.133 28.863 28.738 -0.013 0.000 0.911 52 Q HN 0.234 nan 8.270 nan 0.000 0.438 53 E N 0.775 120.891 120.200 -0.139 0.000 2.110 53 E HA -0.204 4.156 4.350 0.016 0.000 0.193 53 E C 1.819 178.392 176.600 -0.045 0.000 0.988 53 E CA 0.873 57.237 56.400 -0.061 0.000 0.804 53 E CB -0.230 29.518 29.700 0.080 0.000 0.745 53 E HN 0.325 nan 8.360 nan 0.000 0.458 54 R N 1.021 121.489 120.500 -0.054 0.000 2.120 54 R HA -0.133 4.217 4.340 0.016 0.000 0.234 54 R C 1.533 177.842 176.300 0.015 0.000 1.123 54 R CA 1.178 57.260 56.100 -0.030 0.000 0.975 54 R CB 0.165 30.443 30.300 -0.036 0.000 0.866 54 R HN 0.020 nan 8.270 nan 0.000 0.446 55 E N -0.405 119.780 120.200 -0.025 0.000 2.250 55 E HA -0.079 4.280 4.350 0.016 0.000 0.192 55 E C 1.722 178.406 176.600 0.140 0.000 0.986 55 E CA 0.731 57.152 56.400 0.034 0.000 0.849 55 E CB -0.126 29.578 29.700 0.008 0.000 0.797 55 E HN 0.674 nan 8.360 nan 0.000 0.482 56 H N 0.927 120.081 119.070 0.139 0.000 2.326 56 H HA -0.004 4.565 4.556 0.021 0.000 0.301 56 H C 2.170 177.629 175.328 0.219 0.000 1.081 56 H CA 0.961 57.107 56.048 0.164 0.000 1.334 56 H CB 0.132 30.005 29.762 0.185 0.000 1.385 56 H HN 0.159 nan 8.280 nan 0.000 0.504 57 A N 1.495 124.516 122.820 0.335 0.000 1.908 57 A HA -0.223 4.106 4.320 0.016 0.000 0.218 57 A C 2.195 180.061 177.584 0.470 0.000 1.181 57 A CA 1.703 53.979 52.037 0.399 0.000 0.627 57 A CB -0.430 18.644 19.000 0.122 0.000 0.818 57 A HN 0.303 nan 8.150 nan 0.000 0.445 58 K N -0.652 119.919 120.400 0.285 0.000 2.057 58 K HA -0.192 4.138 4.320 0.016 0.000 0.206 58 K C 2.319 179.024 176.600 0.174 0.000 1.050 58 K CA 1.583 58.005 56.287 0.226 0.000 0.935 58 K CB -0.162 32.410 32.500 0.120 0.000 0.715 58 K HN 0.352 nan 8.250 nan 0.000 0.439 59 R N 0.991 121.574 120.500 0.139 0.000 2.091 59 R HA -0.078 4.271 4.340 0.016 0.000 0.238 59 R C 2.248 178.552 176.300 0.006 0.000 1.136 59 R CA 1.259 57.372 56.100 0.022 0.000 0.959 59 R CB -0.381 29.962 30.300 0.072 0.000 0.856 59 R HN 0.200 nan 8.270 nan 0.000 0.437 60 L N -0.705 120.653 121.223 0.225 0.000 1.976 60 L HA -0.164 4.186 4.340 0.016 0.000 0.209 60 L C 2.263 179.258 176.870 0.208 0.000 1.071 60 L CA 1.641 56.672 54.840 0.318 0.000 0.746 60 L CB -0.689 41.628 42.059 0.430 0.000 0.890 60 L HN 0.206 nan 8.230 nan 0.000 0.432 61 F N 1.152 121.111 119.950 0.016 0.000 2.147 61 F HA -0.303 4.236 4.527 0.021 0.000 0.301 61 F C 2.393 178.078 175.800 -0.192 0.000 1.084 61 F CA 1.777 59.614 58.000 -0.272 0.000 1.268 61 F CB -0.134 38.611 39.000 -0.424 0.000 1.009 61 F HN -0.118 nan 8.300 nan 0.000 0.486 62 K N -0.879 119.489 120.400 -0.053 0.000 2.442 62 K HA -0.128 4.202 4.320 0.016 0.000 0.198 62 K C 1.555 177.955 176.600 -0.334 0.000 1.044 62 K CA 0.901 57.054 56.287 -0.224 0.000 0.948 62 K CB -0.338 32.009 32.500 -0.254 0.000 0.762 62 K HN 0.269 nan 8.250 nan 0.000 0.472 63 F N 0.617 120.471 119.950 -0.159 0.000 2.512 63 F HA 0.076 4.613 4.527 0.017 0.000 0.296 63 F C 0.592 176.257 175.800 -0.224 0.000 1.110 63 F CA 0.151 58.048 58.000 -0.172 0.000 1.446 63 F CB -0.057 38.836 39.000 -0.178 0.000 1.092 63 F HN -0.150 nan 8.300 nan 0.000 0.554 64 L N 1.706 122.828 121.223 -0.168 0.000 2.456 64 L HA 0.051 4.401 4.340 0.016 0.000 0.272 64 L C 1.342 178.073 176.870 -0.232 0.000 1.189 64 L CA 0.187 54.878 54.840 -0.248 0.000 0.846 64 L CB 0.427 42.222 42.059 -0.440 0.000 1.111 64 L HN 0.255 nan 8.230 nan 0.000 0.475 65 E N 1.392 121.495 120.200 -0.160 0.000 2.630 65 E HA 0.184 4.543 4.350 0.016 0.000 0.218 65 E C 0.484 177.017 176.600 -0.112 0.000 0.977 65 E CA -0.164 56.163 56.400 -0.123 0.000 1.038 65 E CB 0.825 30.482 29.700 -0.072 0.000 1.051 65 E HN 0.692 nan 8.360 nan 0.000 0.487 66 G N 0.484 109.204 108.800 -0.133 0.000 2.583 66 G HA2 0.548 4.518 3.960 0.016 0.000 0.280 66 G HA3 0.548 4.518 3.960 0.016 0.000 0.280 66 G C 0.215 175.067 174.900 -0.080 0.000 1.376 66 G CA -0.116 44.927 45.100 -0.095 0.000 1.043 66 G HN 0.167 nan 8.290 nan 0.000 0.538 67 G N -1.501 107.268 108.800 -0.051 0.000 3.019 67 G HA2 0.446 4.416 3.960 0.016 0.000 0.152 67 G HA3 0.446 4.416 3.960 0.016 0.000 0.152 67 G C -0.853 174.037 174.900 -0.018 0.000 1.320 67 G CA -0.385 44.698 45.100 -0.028 0.000 1.013 67 G HN 0.432 nan 8.290 nan 0.000 0.593 68 D N 0.094 120.493 120.400 -0.001 0.000 2.304 68 D HA 0.471 5.121 4.640 0.016 0.000 0.250 68 D C -0.761 175.546 176.300 0.011 0.000 1.107 68 D CA 0.251 54.259 54.000 0.013 0.000 0.885 68 D CB 2.031 42.842 40.800 0.019 0.000 1.192 68 D HN 0.112 nan 8.370 nan 0.000 0.436 69 L N 1.700 122.936 121.223 0.022 0.000 2.470 69 L HA 0.262 4.611 4.340 0.016 0.000 0.268 69 L C -0.620 176.274 176.870 0.039 0.000 0.964 69 L CA -0.634 54.218 54.840 0.021 0.000 0.839 69 L CB 2.141 44.205 42.059 0.008 0.000 1.276 69 L HN 0.227 nan 8.230 nan 0.000 0.403 70 E N 4.802 125.024 120.200 0.036 0.000 2.289 70 E HA 0.599 4.958 4.350 0.016 0.000 0.278 70 E C -0.910 175.721 176.600 0.051 0.000 1.032 70 E CA -0.301 56.126 56.400 0.044 0.000 0.854 70 E CB 0.758 30.478 29.700 0.033 0.000 1.046 70 E HN 0.570 nan 8.360 nan 0.000 0.409 71 I N 0.484 121.097 120.570 0.072 0.000 2.934 71 I HA 0.599 4.778 4.170 0.016 0.000 0.306 71 I C -1.135 175.028 176.117 0.076 0.000 1.110 71 I CA -1.380 59.966 61.300 0.077 0.000 1.019 71 I CB 2.068 40.138 38.000 0.115 0.000 1.227 71 I HN 0.167 nan 8.210 nan 0.000 0.434 72 V N 2.885 122.830 119.914 0.051 0.000 2.448 72 V HA 0.962 5.091 4.120 0.016 0.000 0.295 72 V C 0.118 176.206 176.094 -0.010 0.000 1.025 72 V CA -0.170 62.146 62.300 0.028 0.000 0.859 72 V CB 0.943 32.772 31.823 0.010 0.000 0.988 72 V HN 1.129 nan 8.190 nan 0.000 0.431 73 A N 3.650 126.432 122.820 -0.064 0.000 2.567 73 A HA 0.923 5.253 4.320 0.016 0.000 0.291 73 A C -0.951 176.367 177.584 -0.444 0.000 1.048 73 A CA -0.059 51.818 52.037 -0.267 0.000 0.661 73 A CB 1.164 19.984 19.000 -0.300 0.000 1.288 73 A HN 1.669 nan 8.150 nan 0.000 0.424 74 A N 0.219 122.663 122.820 -0.627 0.000 2.340 74 A HA 0.967 5.296 4.320 0.016 0.000 0.331 74 A C -1.094 176.039 177.584 -0.752 0.000 1.140 74 A CA -0.331 51.410 52.037 -0.493 0.000 0.801 74 A CB 0.390 19.228 19.000 -0.271 0.000 1.234 74 A HN 1.250 nan 8.150 nan 0.000 0.469 75 F N 0.199 120.137 119.950 -0.019 0.000 2.631 75 F HA 0.553 5.091 4.527 0.018 0.000 0.308 75 F C -2.231 173.558 175.800 -0.019 0.000 1.097 75 F CA -1.878 56.110 58.000 -0.020 0.000 0.952 75 F CB 1.228 40.220 39.000 -0.013 0.000 1.307 75 F HN 0.354 nan 8.300 nan 0.000 0.450 76 P HA 0.370 nan 4.420 nan 0.000 0.268 76 P C -0.962 176.398 177.300 0.101 0.000 1.204 76 P CA -0.325 62.837 63.100 0.104 0.000 0.768 76 P CB 0.712 32.471 31.700 0.098 0.000 0.842 77 A N 2.681 125.545 122.820 0.074 0.000 3.000 77 A HA 0.623 4.953 4.320 0.016 0.000 0.315 77 A C 0.735 178.350 177.584 0.051 0.000 1.434 77 A CA 0.295 52.367 52.037 0.058 0.000 1.108 77 A CB -0.979 18.050 19.000 0.048 0.000 1.171 77 A HN 0.912 nan 8.150 nan 0.000 0.524 78 G N 0.260 109.094 108.800 0.058 0.000 2.498 78 G HA2 0.131 4.100 3.960 0.016 0.000 0.651 78 G HA3 0.131 4.100 3.960 0.016 0.000 0.651 78 G C -0.954 174.010 174.900 0.108 0.000 1.284 78 G CA -0.196 44.945 45.100 0.069 0.000 0.950 78 G HN 1.095 nan 8.290 nan 0.000 0.511 79 I N -0.512 120.145 120.570 0.144 0.000 3.074 79 I HA 0.677 4.856 4.170 0.016 0.000 0.310 79 I C -0.563 175.676 176.117 0.204 0.000 1.153 79 I CA -1.348 60.025 61.300 0.122 0.000 0.993 79 I CB 2.063 40.108 38.000 0.074 0.000 1.237 79 I HN 0.633 nan 8.210 nan 0.000 0.443 80 I N 4.336 125.011 120.570 0.174 0.000 2.330 80 I HA 0.509 4.688 4.170 0.016 0.000 0.289 80 I C 0.301 176.478 176.117 0.099 0.000 1.001 80 I CA -0.176 61.265 61.300 0.236 0.000 1.193 80 I CB 1.424 39.549 38.000 0.209 0.000 1.345 80 I HN 0.619 nan 8.210 nan 0.000 0.461 81 A N 4.566 127.405 122.820 0.031 0.000 2.858 81 A HA 0.534 4.864 4.320 0.016 0.000 0.232 81 A C -0.618 176.966 177.584 0.000 0.000 1.258 81 A CA -0.560 51.480 52.037 0.005 0.000 0.909 81 A CB 0.444 19.433 19.000 -0.018 0.000 1.491 81 A HN 0.579 nan 8.150 nan 0.000 0.472 82 D N -0.951 119.461 120.400 0.021 0.000 2.362 82 D HA 0.285 4.935 4.640 0.016 0.000 0.238 82 D C 1.284 177.604 176.300 0.033 0.000 1.212 82 D CA 1.001 55.036 54.000 0.057 0.000 0.902 82 D CB 0.682 41.535 40.800 0.087 0.000 1.180 82 D HN 0.388 nan 8.370 nan 0.000 0.445 83 T N -0.314 114.305 114.554 0.109 0.000 2.708 83 T HA -0.223 4.137 4.350 0.016 0.000 0.266 83 T C 1.713 176.409 174.700 -0.007 0.000 1.037 83 T CA 1.126 63.270 62.100 0.073 0.000 1.146 83 T CB -0.413 68.571 68.868 0.193 0.000 0.865 83 T HN 0.429 nan 8.240 nan 0.000 0.435 84 H N 1.168 120.209 119.070 -0.048 0.000 2.265 84 H HA -0.174 4.392 4.556 0.016 0.000 0.293 84 H C 2.431 177.712 175.328 -0.078 0.000 1.089 84 H CA 2.032 58.041 56.048 -0.065 0.000 1.244 84 H CB -0.354 29.389 29.762 -0.032 0.000 1.355 84 H HN 0.366 nan 8.280 nan 0.000 0.485 85 A N 1.167 123.973 122.820 -0.022 0.000 1.908 85 A HA -0.224 4.105 4.320 0.016 0.000 0.218 85 A C 2.286 179.716 177.584 -0.257 0.000 1.181 85 A CA 1.715 53.691 52.037 -0.102 0.000 0.627 85 A CB -0.447 18.532 19.000 -0.035 0.000 0.818 85 A HN 0.542 nan 8.150 nan 0.000 0.445 86 N N 0.128 118.617 118.700 -0.351 0.000 2.104 86 N HA -0.112 4.637 4.740 0.016 0.000 0.190 86 N C 1.570 176.771 175.510 -0.516 0.000 1.024 86 N CA 1.422 54.023 53.050 -0.749 0.000 0.853 86 N CB -0.521 37.379 38.487 -0.978 0.000 1.008 86 N HN 0.521 nan 8.380 nan 0.000 0.424 87 L N 0.261 121.304 121.223 -0.299 0.000 2.156 87 L HA -0.042 4.307 4.340 0.016 0.000 0.208 87 L C 1.800 178.510 176.870 -0.267 0.000 1.095 87 L CA 0.425 55.093 54.840 -0.286 0.000 0.770 87 L CB -0.148 41.784 42.059 -0.212 0.000 0.914 87 L HN 0.086 nan 8.230 nan 0.000 0.439 88 I N 0.028 120.429 120.570 -0.282 0.000 2.333 88 I HA -0.147 4.032 4.170 0.016 0.000 0.246 88 I C 2.806 178.868 176.117 -0.092 0.000 1.106 88 I CA 1.368 62.562 61.300 -0.176 0.000 1.411 88 I CB -1.584 36.313 38.000 -0.172 0.000 1.082 88 I HN 0.131 nan 8.210 nan 0.000 0.420 89 A N 0.453 123.205 122.820 -0.112 0.000 1.908 89 A HA -0.187 4.142 4.320 0.016 0.000 0.218 89 A C 2.582 180.204 177.584 0.063 0.000 1.181 89 A CA 2.185 54.209 52.037 -0.020 0.000 0.627 89 A CB -0.800 18.184 19.000 -0.026 0.000 0.818 89 A HN 0.422 nan 8.150 nan 0.000 0.445 90 S N -0.180 115.530 115.700 0.017 0.000 2.368 90 S HA -0.044 4.435 4.470 0.016 0.000 0.225 90 S C 2.289 177.032 174.600 0.238 0.000 1.030 90 S CA 1.196 59.493 58.200 0.161 0.000 0.999 90 S CB -0.448 62.622 63.200 -0.216 0.000 0.844 90 S HN 0.809 nan 8.310 nan 0.000 0.459 91 A N 1.535 124.446 122.820 0.151 0.000 1.898 91 A HA 0.174 4.504 4.320 0.016 0.000 0.216 91 A C 2.352 180.088 177.584 0.252 0.000 1.181 91 A CA 1.570 53.767 52.037 0.266 0.000 0.620 91 A CB -1.039 18.074 19.000 0.188 0.000 0.819 91 A HN 0.507 nan 8.150 nan 0.000 0.442 92 A N -0.606 122.310 122.820 0.160 0.000 1.972 92 A HA 0.112 4.441 4.320 0.016 0.000 0.219 92 A C 2.290 180.002 177.584 0.212 0.000 1.169 92 A CA 1.919 54.042 52.037 0.144 0.000 0.635 92 A CB -1.089 17.952 19.000 0.067 0.000 0.810 92 A HN 0.701 nan 8.150 nan 0.000 0.446 93 G N -1.040 107.902 108.800 0.237 0.000 2.453 93 G HA2 -0.031 3.939 3.960 0.016 0.000 0.215 93 G HA3 -0.031 3.939 3.960 0.016 0.000 0.215 93 G C 1.343 176.435 174.900 0.320 0.000 1.147 93 G CA 0.603 45.856 45.100 0.256 0.000 0.802 93 G HN 0.471 nan 8.290 nan 0.000 0.535 94 E N 0.528 120.959 120.200 0.384 0.000 2.077 94 E HA -0.157 4.202 4.350 0.016 0.000 0.193 94 E C 1.960 178.753 176.600 0.321 0.000 0.989 94 E CA 1.098 57.761 56.400 0.437 0.000 0.800 94 E CB -0.304 29.707 29.700 0.519 0.000 0.746 94 E HN 0.615 nan 8.360 nan 0.000 0.452 95 H N 0.129 119.287 119.070 0.147 0.000 2.267 95 H HA -0.183 4.382 4.556 0.015 0.000 0.297 95 H C 2.275 177.428 175.328 -0.293 0.000 1.080 95 H CA 2.458 58.388 56.048 -0.197 0.000 1.278 95 H CB -0.239 29.476 29.762 -0.079 0.000 1.365 95 H HN 0.249 nan 8.280 nan 0.000 0.489 96 H N 0.071 119.136 119.070 -0.008 0.000 2.352 96 H HA -0.113 4.452 4.556 0.015 0.000 0.299 96 H C 2.146 177.385 175.328 -0.148 0.000 1.097 96 H CA 2.130 58.138 56.048 -0.067 0.000 1.311 96 H CB 0.000 29.757 29.762 -0.009 0.000 1.377 96 H HN 0.558 nan 8.280 nan 0.000 0.504 97 E N -0.742 119.441 120.200 -0.029 0.000 2.058 97 E HA -0.226 4.134 4.350 0.016 0.000 0.194 97 E C 1.955 178.579 176.600 0.039 0.000 0.997 97 E CA 1.572 57.972 56.400 0.001 0.000 0.801 97 E CB -0.212 29.671 29.700 0.306 0.000 0.746 97 E HN 0.833 nan 8.360 nan 0.000 0.450 98 Y N -0.568 119.732 120.300 0.000 0.000 2.448 98 Y HA 0.088 4.647 4.550 0.015 0.000 0.289 98 Y C 2.355 178.172 175.900 -0.137 0.000 1.114 98 Y CA 1.087 59.172 58.100 -0.025 0.000 1.235 98 Y CB -0.832 37.599 38.460 -0.048 0.000 1.045 98 Y HN -0.049 nan 8.280 nan 0.000 0.554 99 T N -2.497 111.669 114.554 -0.647 0.000 2.976 99 T HA 0.042 4.401 4.350 0.016 0.000 0.257 99 T C 1.317 175.821 174.700 -0.327 0.000 1.051 99 T CA 1.092 62.917 62.100 -0.458 0.000 1.141 99 T CB -0.108 68.373 68.868 -0.646 0.000 0.881 99 T HN 0.462 nan 8.240 nan 0.000 0.461 100 E N 0.274 120.199 120.200 -0.458 0.000 2.192 100 E HA 0.250 4.610 4.350 0.016 0.000 0.196 100 E C 2.184 178.465 176.600 -0.531 0.000 0.922 100 E CA 0.150 56.260 56.400 -0.483 0.000 0.924 100 E CB -0.190 29.054 29.700 -0.759 0.000 0.911 100 E HN 0.363 nan 8.360 nan 0.000 0.478 101 M N 0.224 119.397 119.600 -0.711 0.000 2.156 101 M HA -0.080 4.409 4.480 0.016 0.000 0.264 101 M C 1.836 177.465 176.300 -1.119 0.000 1.067 101 M CA 1.485 56.216 55.300 -0.948 0.000 1.131 101 M CB -0.001 32.070 32.600 -0.882 0.000 1.368 101 M HN 0.040 nan 8.290 nan 0.000 0.416 102 Y N -0.268 119.713 120.300 -0.532 0.000 2.337 102 Y HA 0.015 4.574 4.550 0.015 0.000 0.293 102 Y C -0.784 174.970 175.900 -0.245 0.000 1.123 102 Y CA 0.949 58.822 58.100 -0.379 0.000 1.201 102 Y CB -1.967 36.443 38.460 -0.084 0.000 1.011 102 Y HN 0.285 nan 8.280 nan 0.000 0.545 103 P HA -0.188 nan 4.420 nan 0.000 0.214 103 P C 1.741 179.007 177.300 -0.056 0.000 1.163 103 P CA 2.619 65.700 63.100 -0.032 0.000 0.889 103 P CB 0.046 31.710 31.700 -0.060 0.000 0.790 104 S N -1.148 114.464 115.700 -0.146 0.000 2.359 104 S HA -0.190 4.289 4.470 0.016 0.000 0.222 104 S C 1.680 176.310 174.600 0.050 0.000 1.038 104 S CA 1.362 59.516 58.200 -0.077 0.000 1.051 104 S CB -1.384 61.733 63.200 -0.138 0.000 0.944 104 S HN 0.026 nan 8.310 nan 0.000 0.433 105 F N 1.887 121.662 119.950 -0.293 0.000 2.192 105 F HA -0.083 4.452 4.527 0.015 0.000 0.301 105 F C 2.627 178.268 175.800 -0.264 0.000 1.079 105 F CA 0.212 57.927 58.000 -0.476 0.000 1.303 105 F CB -1.519 36.757 39.000 -1.206 0.000 1.024 105 F HN 0.216 nan 8.300 nan 0.000 0.494 106 A N -0.269 122.612 122.820 0.101 0.000 1.897 106 A HA -0.165 4.165 4.320 0.016 0.000 0.215 106 A C 2.327 180.028 177.584 0.194 0.000 1.181 106 A CA 1.371 53.581 52.037 0.289 0.000 0.620 106 A CB -0.657 18.497 19.000 0.257 0.000 0.821 106 A HN 0.244 nan 8.150 nan 0.000 0.443 107 R N 0.075 120.646 120.500 0.119 0.000 2.097 107 R HA -0.154 4.196 4.340 0.016 0.000 0.236 107 R C 1.834 178.189 176.300 0.093 0.000 1.135 107 R CA 2.330 58.482 56.100 0.086 0.000 0.934 107 R CB -0.625 29.708 30.300 0.055 0.000 0.846 107 R HN 0.536 nan 8.270 nan 0.000 0.431 108 I N 0.356 120.987 120.570 0.102 0.000 2.286 108 I HA -0.241 3.939 4.170 0.016 0.000 0.248 108 I C 2.483 178.690 176.117 0.149 0.000 1.115 108 I CA 1.233 62.594 61.300 0.102 0.000 1.392 108 I CB -0.451 37.602 38.000 0.088 0.000 1.065 108 I HN 0.359 nan 8.210 nan 0.000 0.418 109 A N 0.842 123.790 122.820 0.213 0.000 1.873 109 A HA -0.280 4.049 4.320 0.016 0.000 0.218 109 A C 2.414 180.127 177.584 0.215 0.000 1.193 109 A CA 2.012 54.226 52.037 0.295 0.000 0.629 109 A CB -0.706 18.492 19.000 0.329 0.000 0.826 109 A HN 0.292 nan 8.150 nan 0.000 0.447 110 R N -0.413 120.176 120.500 0.148 0.000 2.097 110 R HA -0.223 4.127 4.340 0.016 0.000 0.236 110 R C 2.374 178.693 176.300 0.032 0.000 1.135 110 R CA 2.081 58.229 56.100 0.079 0.000 0.934 110 R CB -0.359 29.986 30.300 0.074 0.000 0.846 110 R HN 0.828 nan 8.270 nan 0.000 0.431 111 E N 0.416 120.643 120.200 0.045 0.000 2.265 111 E HA -0.202 4.157 4.350 0.016 0.000 0.196 111 E C 0.672 177.267 176.600 -0.009 0.000 0.996 111 E CA 1.406 57.816 56.400 0.017 0.000 0.832 111 E CB 0.104 29.822 29.700 0.030 0.000 0.756 111 E HN 0.490 nan 8.360 nan 0.000 0.491 112 E N -0.603 119.598 120.200 0.001 0.000 2.463 112 E HA 0.170 4.529 4.350 0.016 0.000 0.193 112 E C 0.668 177.050 176.600 -0.362 0.000 1.041 112 E CA 0.251 56.595 56.400 -0.092 0.000 0.879 112 E CB 0.899 30.636 29.700 0.062 0.000 0.997 112 E HN 0.456 nan 8.360 nan 0.000 0.478 113 G N 1.139 109.766 108.800 -0.289 0.000 2.144 113 G HA2 -0.250 3.719 3.960 0.016 0.000 0.218 113 G HA3 -0.250 3.719 3.960 0.016 0.000 0.218 113 G C -0.438 174.183 174.900 -0.465 0.000 0.988 113 G CA -0.478 44.390 45.100 -0.388 0.000 0.659 113 G HN 0.226 nan 8.290 nan 0.000 0.522 114 Y N 0.692 120.976 120.300 -0.027 0.000 2.944 114 Y HA 0.623 5.183 4.550 0.017 0.000 0.335 114 Y C 1.171 177.038 175.900 -0.054 0.000 1.075 114 Y CA -0.830 57.233 58.100 -0.063 0.000 1.240 114 Y CB 1.042 39.442 38.460 -0.100 0.000 1.167 114 Y HN 0.196 nan 8.280 nan 0.000 0.555 115 E N 1.004 121.240 120.200 0.059 0.000 2.170 115 E HA -0.146 4.213 4.350 0.016 0.000 0.191 115 E C 1.984 178.601 176.600 0.028 0.000 0.981 115 E CA 0.767 57.194 56.400 0.044 0.000 0.830 115 E CB 0.382 30.095 29.700 0.022 0.000 0.775 115 E HN 0.690 nan 8.360 nan 0.000 0.470 116 E N 0.831 121.037 120.200 0.009 0.000 2.077 116 E HA -0.183 4.176 4.350 0.016 0.000 0.193 116 E C 1.720 178.262 176.600 -0.097 0.000 0.989 116 E CA 1.372 57.767 56.400 -0.009 0.000 0.800 116 E CB -0.314 29.401 29.700 0.024 0.000 0.746 116 E HN 0.307 nan 8.360 nan 0.000 0.452 117 I N 0.570 120.978 120.570 -0.270 0.000 2.286 117 I HA -0.244 3.935 4.170 0.016 0.000 0.248 117 I C 2.419 178.384 176.117 -0.253 0.000 1.115 117 I CA 0.972 61.942 61.300 -0.549 0.000 1.392 117 I CB -0.412 37.132 38.000 -0.760 0.000 1.065 117 I HN 0.295 nan 8.210 nan 0.000 0.418 118 A N 0.690 123.504 122.820 -0.009 0.000 1.902 118 A HA -0.243 4.087 4.320 0.016 0.000 0.217 118 A C 2.316 179.977 177.584 0.128 0.000 1.181 118 A CA 1.655 53.792 52.037 0.167 0.000 0.623 118 A CB -0.509 18.580 19.000 0.149 0.000 0.818 118 A HN 0.241 nan 8.150 nan 0.000 0.443 119 R N -0.665 119.866 120.500 0.052 0.000 2.083 119 R HA -0.099 4.250 4.340 0.016 0.000 0.237 119 R C 2.021 178.345 176.300 0.040 0.000 1.137 119 R CA 1.647 57.775 56.100 0.047 0.000 0.951 119 R CB -0.765 29.555 30.300 0.033 0.000 0.851 119 R HN 0.355 nan 8.270 nan 0.000 0.434 120 V N 0.068 119.981 119.914 -0.002 0.000 2.332 120 V HA -0.238 3.891 4.120 0.016 0.000 0.248 120 V C 1.835 177.926 176.094 -0.005 0.000 1.055 120 V CA 1.672 63.962 62.300 -0.017 0.000 1.038 120 V CB -0.528 31.282 31.823 -0.022 0.000 0.651 120 V HN 0.179 nan 8.190 nan 0.000 0.450 121 F N 0.692 120.681 119.950 0.066 0.000 2.186 121 F HA -0.007 4.529 4.527 0.015 0.000 0.299 121 F C 2.382 178.174 175.800 -0.013 0.000 1.090 121 F CA 0.894 58.950 58.000 0.094 0.000 1.307 121 F CB -1.117 38.058 39.000 0.292 0.000 1.019 121 F HN 0.093 nan 8.300 nan 0.000 0.489 122 A N -0.772 122.167 122.820 0.199 0.000 1.898 122 A HA -0.132 4.197 4.320 0.016 0.000 0.216 122 A C 2.418 179.998 177.584 -0.006 0.000 1.181 122 A CA 1.931 54.020 52.037 0.087 0.000 0.620 122 A CB -1.005 18.041 19.000 0.077 0.000 0.819 122 A HN 0.296 nan 8.150 nan 0.000 0.442 123 S N 0.008 115.695 115.700 -0.021 0.000 2.355 123 S HA -0.100 4.380 4.470 0.016 0.000 0.222 123 S C 1.789 176.299 174.600 -0.151 0.000 1.031 123 S CA 1.412 59.573 58.200 -0.064 0.000 0.993 123 S CB -0.518 62.661 63.200 -0.035 0.000 0.859 123 S HN 0.539 nan 8.310 nan 0.000 0.453 124 I N 2.040 122.462 120.570 -0.247 0.000 2.248 124 I HA -0.277 3.902 4.170 0.016 0.000 0.248 124 I C 2.691 178.548 176.117 -0.434 0.000 1.107 124 I CA 1.081 62.083 61.300 -0.497 0.000 1.373 124 I CB -0.557 37.028 38.000 -0.690 0.000 1.055 124 I HN 0.265 nan 8.210 nan 0.000 0.418 125 A N 0.507 123.134 122.820 -0.322 0.000 1.917 125 A HA -0.190 4.139 4.320 0.016 0.000 0.219 125 A C 2.458 179.964 177.584 -0.130 0.000 1.182 125 A CA 2.029 53.989 52.037 -0.130 0.000 0.633 125 A CB -1.035 17.974 19.000 0.015 0.000 0.819 125 A HN 0.261 nan 8.150 nan 0.000 0.448 126 V N -0.247 119.580 119.914 -0.146 0.000 2.287 126 V HA -0.296 3.834 4.120 0.016 0.000 0.248 126 V C 3.066 179.054 176.094 -0.177 0.000 1.053 126 V CA 2.109 64.316 62.300 -0.155 0.000 1.027 126 V CB -1.266 30.488 31.823 -0.114 0.000 0.646 126 V HN 0.649 nan 8.190 nan 0.000 0.447 127 A N -0.152 122.556 122.820 -0.187 0.000 1.902 127 A HA -0.200 4.130 4.320 0.016 0.000 0.217 127 A C 2.129 179.460 177.584 -0.421 0.000 1.181 127 A CA 1.695 53.589 52.037 -0.238 0.000 0.623 127 A CB -0.393 18.523 19.000 -0.140 0.000 0.818 127 A HN 0.590 nan 8.150 nan 0.000 0.443 128 E N -0.215 119.850 120.200 -0.225 0.000 2.274 128 E HA -0.175 4.185 4.350 0.016 0.000 0.194 128 E C 1.758 178.313 176.600 -0.074 0.000 0.996 128 E CA 1.042 57.423 56.400 -0.033 0.000 0.840 128 E CB -0.336 29.523 29.700 0.265 0.000 0.772 128 E HN 0.868 nan 8.360 nan 0.000 0.491 129 E N 0.124 120.132 120.200 -0.319 0.000 2.106 129 E HA -0.159 4.200 4.350 0.016 0.000 0.192 129 E C 1.732 178.209 176.600 -0.205 0.000 0.984 129 E CA 0.480 56.516 56.400 -0.606 0.000 0.806 129 E CB -0.102 29.079 29.700 -0.865 0.000 0.750 129 E HN 0.149 nan 8.360 nan 0.000 0.458 130 F N 1.064 120.850 119.950 -0.272 0.000 2.186 130 F HA -0.113 4.422 4.527 0.014 0.000 0.299 130 F C 1.716 177.440 175.800 -0.125 0.000 1.090 130 F CA 1.841 59.727 58.000 -0.189 0.000 1.307 130 F CB -0.448 38.441 39.000 -0.184 0.000 1.019 130 F HN 0.122 nan 8.300 nan 0.000 0.489 131 H N -0.689 118.191 119.070 -0.316 0.000 2.319 131 H HA -0.183 4.384 4.556 0.018 0.000 0.299 131 H C 2.254 177.317 175.328 -0.442 0.000 1.092 131 H CA 1.368 57.107 56.048 -0.515 0.000 1.302 131 H CB -0.252 29.379 29.762 -0.219 0.000 1.373 131 H HN 0.390 nan 8.280 nan 0.000 0.497 132 E N 1.081 121.313 120.200 0.053 0.000 2.077 132 E HA -0.226 4.133 4.350 0.016 0.000 0.193 132 E C 2.076 178.705 176.600 0.049 0.000 0.989 132 E CA 0.877 57.389 56.400 0.186 0.000 0.800 132 E CB 0.162 30.076 29.700 0.356 0.000 0.746 132 E HN 0.078 nan 8.360 nan 0.000 0.452 133 K N 1.243 121.613 120.400 -0.049 0.000 2.020 133 K HA -0.143 4.186 4.320 0.016 0.000 0.212 133 K C 2.158 178.654 176.600 -0.173 0.000 1.050 133 K CA 1.408 57.655 56.287 -0.066 0.000 0.929 133 K CB -0.455 32.038 32.500 -0.012 0.000 0.714 133 K HN 0.099 nan 8.250 nan 0.000 0.443 134 R N -1.017 119.238 120.500 -0.407 0.000 2.096 134 R HA -0.141 4.208 4.340 0.016 0.000 0.240 134 R C 2.345 178.524 176.300 -0.201 0.000 1.139 134 R CA 1.821 57.649 56.100 -0.453 0.000 0.952 134 R CB -0.396 29.452 30.300 -0.752 0.000 0.854 134 R HN 0.148 nan 8.270 nan 0.000 0.436 135 F N 0.803 120.676 119.950 -0.128 0.000 2.134 135 F HA -0.139 4.395 4.527 0.012 0.000 0.299 135 F C 2.224 177.981 175.800 -0.073 0.000 1.097 135 F CA 1.009 58.950 58.000 -0.099 0.000 1.264 135 F CB -0.663 38.267 39.000 -0.117 0.000 1.001 135 F HN -0.007 nan 8.300 nan 0.000 0.479 136 L N -0.551 120.735 121.223 0.105 0.000 2.027 136 L HA -0.210 4.139 4.340 0.016 0.000 0.206 136 L C 2.140 178.993 176.870 -0.028 0.000 1.074 136 L CA 1.325 56.185 54.840 0.033 0.000 0.745 136 L CB -0.775 41.307 42.059 0.040 0.000 0.898 136 L HN 0.042 nan 8.230 nan 0.000 0.433 137 D N 0.045 120.373 120.400 -0.120 0.000 2.117 137 D HA -0.175 4.475 4.640 0.016 0.000 0.197 137 D C 2.107 178.271 176.300 -0.226 0.000 0.987 137 D CA 1.374 55.249 54.000 -0.208 0.000 0.829 137 D CB -0.266 40.322 40.800 -0.354 0.000 0.961 137 D HN 0.192 nan 8.370 nan 0.000 0.460 138 F N 1.569 121.467 119.950 -0.087 0.000 2.171 138 F HA -0.066 4.473 4.527 0.019 0.000 0.300 138 F C 2.548 178.279 175.800 -0.114 0.000 1.090 138 F CA 0.829 58.758 58.000 -0.119 0.000 1.293 138 F CB -0.758 38.147 39.000 -0.158 0.000 1.013 138 F HN -0.077 nan 8.300 nan 0.000 0.486 139 A N -0.169 122.696 122.820 0.074 0.000 1.972 139 A HA -0.195 4.135 4.320 0.016 0.000 0.219 139 A C 2.339 180.006 177.584 0.138 0.000 1.169 139 A CA 1.634 53.684 52.037 0.020 0.000 0.635 139 A CB -0.755 18.120 19.000 -0.209 0.000 0.810 139 A HN 0.340 nan 8.150 nan 0.000 0.446 140 R N 0.206 120.746 120.500 0.066 0.000 2.066 140 R HA -0.149 4.201 4.340 0.016 0.000 0.232 140 R C 1.854 178.178 176.300 0.040 0.000 1.131 140 R CA 1.852 57.988 56.100 0.060 0.000 0.955 140 R CB -0.494 29.815 30.300 0.015 0.000 0.851 140 R HN 0.735 nan 8.270 nan 0.000 0.432 141 N N 0.182 118.889 118.700 0.012 0.000 2.149 141 N HA -0.175 4.575 4.740 0.016 0.000 0.188 141 N C 1.839 177.363 175.510 0.022 0.000 1.019 141 N CA 1.488 54.547 53.050 0.015 0.000 0.857 141 N CB -0.142 38.351 38.487 0.009 0.000 0.997 141 N HN 0.259 nan 8.380 nan 0.000 0.426 142 I N 1.218 121.798 120.570 0.017 0.000 2.163 142 I HA -0.240 3.939 4.170 0.016 0.000 0.240 142 I C 2.551 178.675 176.117 0.013 0.000 1.081 142 I CA 1.071 62.368 61.300 -0.004 0.000 1.353 142 I CB -0.227 37.751 38.000 -0.038 0.000 1.054 142 I HN 0.110 nan 8.210 nan 0.000 0.407 143 K N 1.038 121.441 120.400 0.006 0.000 2.063 143 K HA -0.206 4.123 4.320 0.016 0.000 0.208 143 K C 1.435 178.023 176.600 -0.021 0.000 1.048 143 K CA 1.652 57.887 56.287 -0.087 0.000 0.928 143 K CB -0.095 32.367 32.500 -0.064 0.000 0.713 143 K HN 0.386 nan 8.250 nan 0.000 0.442 144 E N -0.718 119.490 120.200 0.013 0.000 2.403 144 E HA 0.057 4.416 4.350 0.016 0.000 0.187 144 E C 0.357 176.981 176.600 0.040 0.000 1.073 144 E CA 0.153 56.566 56.400 0.022 0.000 0.888 144 E CB 0.230 29.944 29.700 0.025 0.000 1.035 144 E HN 0.495 nan 8.360 nan 0.000 0.471 145 G N 2.310 111.141 108.800 0.053 0.000 2.283 145 G HA2 -0.346 3.623 3.960 0.016 0.000 0.280 145 G HA3 -0.346 3.623 3.960 0.016 0.000 0.280 145 G C 0.554 175.514 174.900 0.099 0.000 1.029 145 G CA 0.211 45.361 45.100 0.084 0.000 0.840 145 G HN 0.298 nan 8.290 nan 0.000 0.505 146 R N -0.807 119.747 120.500 0.091 0.000 2.613 146 R HA 0.328 4.677 4.340 0.016 0.000 0.361 146 R C 1.817 178.201 176.300 0.141 0.000 1.072 146 R CA 0.121 56.295 56.100 0.124 0.000 1.089 146 R CB 0.512 30.870 30.300 0.097 0.000 1.343 146 R HN 0.311 nan 8.270 nan 0.000 0.571 147 V N 0.074 120.023 119.914 0.059 0.000 2.307 147 V HA -0.155 3.974 4.120 0.016 0.000 0.245 147 V C 0.966 177.024 176.094 -0.060 0.000 1.045 147 V CA 1.842 64.071 62.300 -0.119 0.000 1.024 147 V CB -0.186 31.400 31.823 -0.395 0.000 0.651 147 V HN 0.218 nan 8.190 nan 0.000 0.449 148 F N -0.827 119.242 119.950 0.198 0.000 2.764 148 F HA 0.608 5.143 4.527 0.013 0.000 0.310 148 F C -0.214 175.411 175.800 -0.292 0.000 1.124 148 F CA -0.642 57.277 58.000 -0.135 0.000 1.252 148 F CB 0.799 39.744 39.000 -0.091 0.000 1.010 148 F HN -0.007 nan 8.300 nan 0.000 0.518 149 L N 1.120 122.446 121.223 0.171 0.000 2.614 149 L HA 0.538 4.888 4.340 0.016 0.000 0.264 149 L C -1.040 176.034 176.870 0.339 0.000 0.940 149 L CA -0.495 54.468 54.840 0.206 0.000 0.903 149 L CB 1.074 43.210 42.059 0.128 0.000 1.306 149 L HN -0.130 nan 8.230 nan 0.000 0.410 150 R N 2.484 123.235 120.500 0.418 0.000 2.923 150 R HA 0.559 4.909 4.340 0.016 0.000 0.252 150 R C 0.209 176.619 176.300 0.184 0.000 1.130 150 R CA -0.676 55.597 56.100 0.288 0.000 1.043 150 R CB 1.179 31.636 30.300 0.261 0.000 1.205 150 R HN 0.537 nan 8.270 nan 0.000 0.495 151 E N 0.612 120.881 120.200 0.115 0.000 2.216 151 E HA 0.002 4.362 4.350 0.016 0.000 0.192 151 E C -0.197 176.446 176.600 0.071 0.000 0.973 151 E CA 0.753 57.202 56.400 0.081 0.000 0.851 151 E CB 0.411 30.144 29.700 0.056 0.000 0.804 151 E HN 0.317 nan 8.360 nan 0.000 0.477 152 Q N -0.102 119.735 119.800 0.062 0.000 2.297 152 Q HA 0.628 4.978 4.340 0.016 0.000 0.268 152 Q C -0.377 175.667 176.000 0.073 0.000 1.045 152 Q CA -1.022 54.812 55.803 0.052 0.000 0.861 152 Q CB 1.071 29.823 28.738 0.023 0.000 1.344 152 Q HN 0.039 nan 8.270 nan 0.000 0.452 153 A N 1.191 124.052 122.820 0.069 0.000 2.580 153 A HA 0.282 4.611 4.320 0.016 0.000 0.244 153 A C 0.284 177.891 177.584 0.038 0.000 1.045 153 A CA 1.017 53.103 52.037 0.081 0.000 0.761 153 A CB -0.251 18.775 19.000 0.043 0.000 0.962 153 A HN 0.708 nan 8.150 nan 0.000 0.512 154 T N 1.537 116.118 114.554 0.045 0.000 2.754 154 T HA 0.602 4.961 4.350 0.016 0.000 0.296 154 T C -1.333 173.263 174.700 -0.173 0.000 1.205 154 T CA -0.782 61.249 62.100 -0.115 0.000 1.009 154 T CB 0.928 69.656 68.868 -0.233 0.000 1.368 154 T HN 0.776 nan 8.240 nan 0.000 0.509 155 K N 1.297 121.545 120.400 -0.254 0.000 2.221 155 K HA 0.445 4.774 4.320 0.016 0.000 0.258 155 K C -1.578 174.857 176.600 -0.276 0.000 0.944 155 K CA -0.686 55.512 56.287 -0.148 0.000 0.823 155 K CB 1.416 33.883 32.500 -0.055 0.000 1.113 155 K HN 0.569 nan 8.250 nan 0.000 0.431 156 W N 2.228 123.630 121.300 0.169 0.000 2.433 156 W HA 0.426 5.094 4.660 0.013 0.000 0.315 156 W C 0.441 177.200 176.519 0.401 0.000 1.087 156 W CA -0.709 56.815 57.345 0.298 0.000 1.205 156 W CB 1.358 31.001 29.460 0.306 0.000 1.288 156 W HN 0.404 nan 8.180 nan 0.000 0.504 157 R N 2.770 123.634 120.500 0.607 0.000 2.514 157 R HA 0.505 4.855 4.340 0.016 0.000 0.301 157 R C -0.695 175.779 176.300 0.290 0.000 0.962 157 R CA -0.761 55.593 56.100 0.424 0.000 0.882 157 R CB 1.399 31.836 30.300 0.228 0.000 1.143 157 R HN 0.719 nan 8.270 nan 0.000 0.452 158 C N 5.260 124.522 119.300 -0.064 0.000 2.624 158 C HA 0.195 4.665 4.460 0.016 0.000 0.397 158 C C 1.663 176.547 174.990 -0.177 0.000 1.331 158 C CA -0.258 58.396 59.018 -0.607 0.000 1.716 158 C CB -0.414 27.040 27.740 -0.478 0.000 2.452 158 C HN 0.932 nan 8.230 nan 0.000 0.586 159 R N 3.181 123.608 120.500 -0.120 0.000 2.148 159 R HA -0.082 4.268 4.340 0.016 0.000 0.223 159 R C 1.835 178.122 176.300 -0.022 0.000 1.088 159 R CA 1.410 57.515 56.100 0.009 0.000 0.985 159 R CB -0.186 30.164 30.300 0.083 0.000 0.880 159 R HN 0.785 nan 8.270 nan 0.000 0.451 160 N N 0.535 119.172 118.700 -0.105 0.000 2.171 160 N HA -0.120 4.630 4.740 0.016 0.000 0.184 160 N C 1.503 176.899 175.510 -0.190 0.000 1.021 160 N CA 1.491 54.416 53.050 -0.209 0.000 0.854 160 N CB 0.150 38.298 38.487 -0.565 0.000 0.994 160 N HN 0.376 nan 8.380 nan 0.000 0.426 161 C N -3.893 115.315 119.300 -0.152 0.000 3.785 161 C HA 0.735 5.204 4.460 0.016 0.000 0.312 161 C C 1.412 176.410 174.990 0.013 0.000 1.566 161 C CA 0.099 59.073 59.018 -0.073 0.000 1.837 161 C CB 0.088 27.791 27.740 -0.062 0.000 2.826 161 C HN 0.414 nan 8.230 nan 0.000 0.667 162 G N 0.443 109.260 108.800 0.028 0.000 2.176 162 G HA2 -0.295 3.674 3.960 0.016 0.000 0.253 162 G HA3 -0.295 3.674 3.960 0.016 0.000 0.253 162 G C -0.159 174.826 174.900 0.142 0.000 0.979 162 G CA 0.355 45.501 45.100 0.076 0.000 0.641 162 G HN 1.010 nan 8.290 nan 0.000 0.530 163 Y N 1.285 121.625 120.300 0.066 0.000 2.610 163 Y HA 0.429 4.988 4.550 0.014 0.000 0.332 163 Y C 0.451 176.514 175.900 0.271 0.000 1.201 163 Y CA 0.067 58.260 58.100 0.156 0.000 1.465 163 Y CB 0.825 39.399 38.460 0.189 0.000 1.283 163 Y HN 0.181 nan 8.280 nan 0.000 0.563 164 V N 6.887 126.480 119.914 -0.534 0.000 2.513 164 V HA 0.238 4.367 4.120 0.016 0.000 0.299 164 V C -1.083 174.695 176.094 -0.527 0.000 1.035 164 V CA -0.750 61.379 62.300 -0.285 0.000 0.889 164 V CB 1.288 33.046 31.823 -0.108 0.000 0.988 164 V HN 0.812 nan 8.190 nan 0.000 0.440 165 H N 2.720 121.708 119.070 -0.135 0.000 2.727 165 H HA 0.489 5.055 4.556 0.016 0.000 0.330 165 H C -0.510 174.910 175.328 0.152 0.000 0.986 165 H CA -0.474 55.594 56.048 0.033 0.000 1.251 165 H CB 1.260 31.114 29.762 0.154 0.000 1.493 165 H HN 0.710 nan 8.280 nan 0.000 0.515 166 E N 3.765 123.725 120.200 -0.400 0.000 2.194 166 E HA 0.545 4.904 4.350 0.016 0.000 0.284 166 E C -0.081 176.302 176.600 -0.362 0.000 1.035 166 E CA -0.214 56.042 56.400 -0.241 0.000 0.836 166 E CB 1.522 31.142 29.700 -0.133 0.000 1.070 166 E HN 0.829 nan 8.360 nan 0.000 0.401 167 G N 0.712 109.499 108.800 -0.021 0.000 2.349 167 G HA2 0.106 4.076 3.960 0.016 0.000 0.294 167 G HA3 0.106 4.076 3.960 0.016 0.000 0.294 167 G C 0.369 175.480 174.900 0.353 0.000 1.380 167 G CA -0.193 44.969 45.100 0.104 0.000 0.811 167 G HN 0.382 nan 8.290 nan 0.000 0.519 168 T N -2.388 112.336 114.554 0.284 0.000 3.035 168 T HA 0.448 4.808 4.350 0.016 0.000 0.259 168 T C 1.161 176.143 174.700 0.470 0.000 1.078 168 T CA 1.293 63.601 62.100 0.347 0.000 1.132 168 T CB 0.315 69.297 68.868 0.190 0.000 0.900 168 T HN 1.437 nan 8.240 nan 0.000 0.480 169 G N 0.323 109.212 108.800 0.149 0.000 2.498 169 G HA2 0.681 4.651 3.960 0.016 0.000 0.312 169 G HA3 0.681 4.651 3.960 0.016 0.000 0.312 169 G C -0.556 173.800 174.900 -0.905 0.000 1.230 169 G CA -0.637 44.266 45.100 -0.329 0.000 0.968 169 G HN 0.503 nan 8.290 nan 0.000 0.481 170 A N 1.328 123.333 122.820 -1.360 0.000 2.313 170 A HA 0.781 5.111 4.320 0.016 0.000 0.261 170 A C -1.828 175.207 177.584 -0.915 0.000 1.090 170 A CA -1.009 50.281 52.037 -1.246 0.000 0.807 170 A CB 0.144 18.551 19.000 -0.989 0.000 1.055 170 A HN 0.533 nan 8.150 nan 0.000 0.492 171 P HA 0.163 nan 4.420 nan 0.000 0.274 171 P C -0.217 176.806 177.300 -0.462 0.000 1.246 171 P CA -0.094 62.556 63.100 -0.750 0.000 0.795 171 P CB 0.483 31.722 31.700 -0.767 0.000 1.006 172 E N -0.166 119.865 120.200 -0.281 0.000 2.478 172 E HA 0.091 4.450 4.350 0.016 0.000 0.198 172 E C 0.333 176.862 176.600 -0.119 0.000 1.046 172 E CA 0.501 56.785 56.400 -0.194 0.000 0.870 172 E CB 0.089 29.706 29.700 -0.139 0.000 0.818 172 E HN 0.238 nan 8.360 nan 0.000 0.527 173 L N 0.375 121.548 121.223 -0.083 0.000 2.611 173 L HA 0.203 4.553 4.340 0.016 0.000 0.260 173 L C -1.264 175.642 176.870 0.060 0.000 0.924 173 L CA -0.727 54.113 54.840 -0.001 0.000 0.901 173 L CB 1.872 43.907 42.059 -0.040 0.000 1.369 173 L HN 0.064 nan 8.230 nan 0.000 0.415 174 C N 6.409 125.818 119.300 0.182 0.000 2.629 174 C HA 0.270 4.740 4.460 0.016 0.000 0.410 174 C C -0.831 174.130 174.990 -0.047 0.000 1.339 174 C CA -1.176 57.959 59.018 0.195 0.000 1.810 174 C CB 0.397 28.258 27.740 0.202 0.000 2.549 174 C HN 0.623 nan 8.230 nan 0.000 0.589 175 P HA -0.070 nan 4.420 nan 0.000 0.218 175 P C 1.219 178.354 177.300 -0.274 0.000 1.149 175 P CA 2.306 65.243 63.100 -0.271 0.000 0.817 175 P CB 0.023 31.487 31.700 -0.394 0.000 0.785 176 A N -0.202 122.395 122.820 -0.372 0.000 1.861 176 A HA -0.105 4.225 4.320 0.016 0.000 0.212 176 A C 2.322 179.858 177.584 -0.080 0.000 1.199 176 A CA 1.714 53.639 52.037 -0.186 0.000 0.613 176 A CB -1.320 17.613 19.000 -0.112 0.000 0.846 176 A HN 0.414 nan 8.150 nan 0.000 0.446 177 C N -3.552 115.714 119.300 -0.057 0.000 3.038 177 C HA 0.673 5.142 4.460 0.016 0.000 0.279 177 C C 1.612 176.672 174.990 0.116 0.000 1.276 177 C CA 0.114 59.126 59.018 -0.009 0.000 1.697 177 C CB -0.423 27.232 27.740 -0.142 0.000 2.032 177 C HN 1.973 nan 8.230 nan 0.000 0.636 178 A N 0.178 123.032 122.820 0.056 0.000 2.847 178 A HA -0.227 4.102 4.320 0.016 0.000 0.263 178 A C -0.070 177.541 177.584 0.046 0.000 1.391 178 A CA 1.554 53.615 52.037 0.039 0.000 0.866 178 A CB -3.057 15.942 19.000 -0.002 0.000 1.057 178 A HN 0.911 nan 8.150 nan 0.000 0.673 179 H N 0.132 119.128 119.070 -0.123 0.000 2.551 179 H HA 0.523 5.088 4.556 0.015 0.000 0.358 179 H C -1.894 173.424 175.328 -0.016 0.000 1.151 179 H CA -0.791 55.152 56.048 -0.174 0.000 1.374 179 H CB 0.307 29.748 29.762 -0.536 0.000 1.473 179 H HN 0.364 nan 8.280 nan 0.000 0.574 180 P HA 0.056 nan 4.420 nan 0.000 0.277 180 P C 0.557 177.977 177.300 0.200 0.000 1.271 180 P CA -0.565 62.605 63.100 0.117 0.000 0.795 180 P CB 1.067 32.790 31.700 0.038 0.000 1.101 181 K N 0.823 121.231 120.400 0.013 0.000 2.173 181 K HA -0.221 4.108 4.320 0.016 0.000 0.207 181 K C 1.753 178.209 176.600 -0.239 0.000 1.046 181 K CA 1.860 58.082 56.287 -0.108 0.000 0.929 181 K CB -0.904 31.320 32.500 -0.460 0.000 0.720 181 K HN 0.395 nan 8.250 nan 0.000 0.453 182 A N 0.597 123.261 122.820 -0.260 0.000 2.076 182 A HA -0.183 4.146 4.320 0.016 0.000 0.220 182 A C 1.475 179.076 177.584 0.029 0.000 1.160 182 A CA 1.446 53.375 52.037 -0.180 0.000 0.653 182 A CB -0.722 18.180 19.000 -0.164 0.000 0.801 182 A HN 0.482 nan 8.150 nan 0.000 0.455 183 H N -2.539 116.592 119.070 0.101 0.000 2.548 183 H HA 0.136 4.698 4.556 0.011 0.000 0.268 183 H C -0.359 174.968 175.328 -0.001 0.000 0.975 183 H CA 0.146 56.210 56.048 0.028 0.000 1.195 183 H CB 0.015 29.711 29.762 -0.110 0.000 1.397 183 H HN 0.486 nan 8.280 nan 0.000 0.572 184 F N 2.002 122.156 119.950 0.340 0.000 2.375 184 F HA 0.162 4.702 4.527 0.022 0.000 0.333 184 F C 0.913 177.051 175.800 0.563 0.000 1.104 184 F CA -0.369 57.882 58.000 0.420 0.000 1.149 184 F CB 1.009 40.208 39.000 0.331 0.000 1.190 184 F HN 0.145 nan 8.300 nan 0.000 0.533 185 E N 1.581 122.215 120.200 0.723 0.000 2.433 185 E HA 0.512 4.871 4.350 0.016 0.000 0.273 185 E C -1.593 175.299 176.600 0.486 0.000 0.950 185 E CA -1.034 55.711 56.400 0.576 0.000 0.796 185 E CB 1.612 31.512 29.700 0.334 0.000 1.330 185 E HN 0.443 nan 8.360 nan 0.000 0.455 186 L N 1.705 123.028 121.223 0.166 0.000 2.455 186 L HA 0.149 4.498 4.340 0.016 0.000 0.272 186 L C 0.294 177.133 176.870 -0.050 0.000 1.174 186 L CA -0.450 54.273 54.840 -0.195 0.000 0.869 186 L CB 0.373 42.266 42.059 -0.277 0.000 1.130 186 L HN 0.515 nan 8.230 nan 0.000 0.474 187 L N 3.342 124.515 121.223 -0.083 0.000 2.455 187 L HA 0.394 4.744 4.340 0.016 0.000 0.272 187 L C 0.421 177.262 176.870 -0.049 0.000 1.174 187 L CA 0.280 55.119 54.840 -0.001 0.000 0.869 187 L CB 0.549 42.612 42.059 0.006 0.000 1.130 187 L HN 0.614 nan 8.230 nan 0.000 0.474 188 G N 5.985 114.771 108.800 -0.023 0.000 2.542 188 G HA2 0.624 4.593 3.960 0.016 0.000 0.311 188 G HA3 0.624 4.593 3.960 0.016 0.000 0.311 188 G C -1.228 173.533 174.900 -0.232 0.000 1.298 188 G CA -0.610 44.426 45.100 -0.106 0.000 0.973 188 G HN 0.404 nan 8.290 nan 0.000 0.487 189 I N 1.220 121.505 120.570 -0.476 0.000 2.404 189 I HA 0.371 4.550 4.170 0.016 0.000 0.293 189 I C -0.222 175.296 176.117 -0.997 0.000 0.992 189 I CA -1.430 59.199 61.300 -1.118 0.000 1.149 189 I CB 1.238 38.709 38.000 -0.882 0.000 1.315 189 I HN 0.822 nan 8.210 nan 0.000 0.446 190 N N 5.147 123.123 118.700 -1.207 0.000 2.636 190 N HA 0.388 5.138 4.740 0.016 0.000 0.287 190 N C -1.171 174.344 175.510 0.007 0.000 1.817 190 N CA -0.754 52.072 53.050 -0.373 0.000 0.842 190 N CB 0.599 39.025 38.487 -0.101 0.000 1.353 190 N HN 0.609 nan 8.380 nan 0.000 0.500 191 W N 0.000 121.290 121.300 -0.016 0.000 2.388 191 W HA 0.000 4.669 4.660 0.015 0.000 0.303 191 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 191 W CB 0.000 29.454 29.460 -0.009 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535