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 1a3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQDPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAPS 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 S N 0.028 115.754 115.700 0.043 0.000 2.622 2 S HA 0.476 4.946 4.470 -0.000 0.000 0.251 2 S C 1.173 175.794 174.600 0.036 0.000 1.402 2 S CA 0.641 58.869 58.200 0.047 0.000 0.972 2 S CB -0.316 62.907 63.200 0.038 0.000 0.913 2 S HN 2.169 nan 8.310 nan 0.000 0.573 3 G N 0.441 109.262 108.800 0.035 0.000 3.909 3 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 3 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 3 G C 0.667 175.584 174.900 0.029 0.000 1.404 3 G CA 0.417 45.533 45.100 0.026 0.000 0.905 3 G HN 0.781 nan 8.290 nan 0.000 0.589 4 I N 2.699 123.285 120.570 0.027 0.000 2.179 4 I HA 0.161 4.331 4.170 -0.000 0.000 0.242 4 I C 3.278 179.416 176.117 0.036 0.000 1.088 4 I CA 2.351 63.662 61.300 0.019 0.000 1.357 4 I CB -0.954 37.051 38.000 0.008 0.000 1.051 4 I HN 0.585 nan 8.210 nan 0.000 0.409 5 A N 0.804 123.665 122.820 0.069 0.000 1.849 5 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 5 A C 2.186 179.851 177.584 0.134 0.000 1.202 5 A CA 1.993 54.121 52.037 0.151 0.000 0.629 5 A CB -1.217 17.882 19.000 0.164 0.000 0.834 5 A HN 0.339 nan 8.150 nan 0.000 0.447 6 L N 0.383 121.649 121.223 0.072 0.000 2.081 6 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 6 L C 2.782 179.682 176.870 0.049 0.000 1.080 6 L CA 2.122 56.988 54.840 0.044 0.000 0.754 6 L CB -0.961 41.115 42.059 0.028 0.000 0.893 6 L HN 0.332 nan 8.230 nan 0.000 0.433 7 S N -0.732 114.995 115.700 0.046 0.000 2.359 7 S HA -0.281 4.189 4.470 -0.000 0.000 0.223 7 S C 2.136 176.769 174.600 0.054 0.000 1.039 7 S CA 1.657 59.880 58.200 0.039 0.000 1.042 7 S CB -0.321 62.894 63.200 0.025 0.000 0.915 7 S HN 0.324 nan 8.310 nan 0.000 0.439 8 R N 1.524 122.066 120.500 0.069 0.000 2.070 8 R HA 0.067 4.407 4.340 -0.000 0.000 0.233 8 R C 2.112 178.496 176.300 0.140 0.000 1.137 8 R CA 1.426 57.584 56.100 0.097 0.000 0.945 8 R CB -1.106 29.235 30.300 0.067 0.000 0.845 8 R HN 0.425 nan 8.270 nan 0.000 0.430 9 L N 0.063 121.363 121.223 0.128 0.000 2.013 9 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 9 L C 2.534 179.479 176.870 0.125 0.000 1.073 9 L CA 1.656 56.502 54.840 0.010 0.000 0.753 9 L CB -0.828 41.153 42.059 -0.129 0.000 0.890 9 L HN 0.348 nan 8.230 nan 0.000 0.432 10 A N -0.655 122.222 122.820 0.095 0.000 1.948 10 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 10 A C 2.297 179.942 177.584 0.103 0.000 1.177 10 A CA 2.232 54.322 52.037 0.087 0.000 0.636 10 A CB -0.613 18.419 19.000 0.053 0.000 0.815 10 A HN 0.568 nan 8.150 nan 0.000 0.449 11 Q N -1.084 118.775 119.800 0.098 0.000 2.137 11 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 11 Q C 1.866 177.946 176.000 0.134 0.000 0.960 11 Q CA 1.028 56.890 55.803 0.098 0.000 0.847 11 Q CB -0.101 28.681 28.738 0.074 0.000 0.915 11 Q HN 0.633 nan 8.270 nan 0.000 0.448 12 E N 1.096 121.385 120.200 0.148 0.000 2.033 12 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 12 E C 2.068 178.839 176.600 0.285 0.000 1.011 12 E CA 1.861 58.362 56.400 0.168 0.000 0.815 12 E CB -0.343 29.385 29.700 0.046 0.000 0.755 12 E HN 0.476 nan 8.360 nan 0.000 0.451 13 R N 1.416 122.155 120.500 0.399 0.000 2.091 13 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 13 R C 2.119 178.593 176.300 0.290 0.000 1.136 13 R CA 1.767 58.118 56.100 0.418 0.000 0.959 13 R CB -0.258 30.182 30.300 0.233 0.000 0.856 13 R HN 0.010 nan 8.270 nan 0.000 0.437 14 K N 0.624 121.144 120.400 0.200 0.000 2.044 14 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 14 K C 2.324 179.029 176.600 0.174 0.000 1.049 14 K CA 1.786 58.164 56.287 0.152 0.000 0.927 14 K CB -0.307 32.257 32.500 0.106 0.000 0.713 14 K HN 0.363 nan 8.250 nan 0.000 0.443 15 A N 1.832 124.767 122.820 0.192 0.000 1.851 15 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 15 A C 1.961 179.684 177.584 0.233 0.000 1.195 15 A CA 1.452 53.596 52.037 0.179 0.000 0.622 15 A CB -1.179 17.923 19.000 0.170 0.000 0.831 15 A HN 0.645 nan 8.150 nan 0.000 0.444 16 W N 1.433 122.806 121.300 0.121 0.000 2.317 16 W HA -0.303 4.357 4.660 -0.000 0.000 0.318 16 W C 2.263 178.886 176.519 0.174 0.000 1.227 16 W CA 2.799 60.232 57.345 0.146 0.000 1.269 16 W CB -0.543 29.014 29.460 0.162 0.000 1.155 16 W HN 0.402 nan 8.180 nan 0.000 0.484 17 R N 1.563 122.323 120.500 0.434 0.000 2.119 17 R HA -0.278 4.062 4.340 -0.000 0.000 0.246 17 R C 2.187 178.587 176.300 0.165 0.000 1.146 17 R CA 2.667 58.939 56.100 0.287 0.000 0.962 17 R CB -0.949 29.479 30.300 0.213 0.000 0.863 17 R HN 0.050 nan 8.270 nan 0.000 0.442 18 K N -0.172 120.300 120.400 0.120 0.000 2.025 18 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 18 K C -0.493 176.109 176.600 0.004 0.000 1.049 18 K CA 1.903 58.225 56.287 0.059 0.000 0.933 18 K CB 0.016 32.546 32.500 0.051 0.000 0.714 18 K HN 0.392 nan 8.250 nan 0.000 0.438 19 D N -0.374 120.005 120.400 -0.034 0.000 2.966 19 D HA 0.179 4.819 4.640 -0.000 0.000 0.222 19 D C -1.572 174.549 176.300 -0.299 0.000 1.292 19 D CA -0.701 53.204 54.000 -0.158 0.000 0.907 19 D CB 0.712 41.443 40.800 -0.116 0.000 1.621 19 D HN 0.366 nan 8.370 nan 0.000 0.557 20 H N 0.484 119.217 119.070 -0.562 0.000 3.008 20 H HA 0.641 5.197 4.556 -0.000 0.000 0.354 20 H C -2.942 172.069 175.328 -0.527 0.000 1.252 20 H CA -2.065 53.402 56.048 -0.969 0.000 1.117 20 H CB 0.452 28.930 29.762 -2.141 0.000 1.857 20 H HN 0.126 nan 8.280 nan 0.000 0.547 21 P HA 0.078 nan 4.420 nan 0.000 0.271 21 P C -0.435 176.965 177.300 0.167 0.000 1.218 21 P CA -0.307 62.716 63.100 -0.129 0.000 0.780 21 P CB 0.292 31.808 31.700 -0.307 0.000 0.901 22 F N 1.880 121.870 119.950 0.067 0.000 2.529 22 F HA 0.346 4.874 4.527 0.000 0.000 0.365 22 F C 1.525 177.504 175.800 0.298 0.000 1.102 22 F CA 1.895 59.965 58.000 0.117 0.000 1.271 22 F CB 0.054 39.083 39.000 0.048 0.000 1.120 22 F HN 0.656 nan 8.300 nan 0.000 0.579 23 G N 4.182 112.784 108.800 -0.330 0.000 2.358 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.224 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.224 23 G C 0.153 175.075 174.900 0.037 0.000 1.073 23 G CA -0.048 44.960 45.100 -0.153 0.000 0.635 23 G HN 0.596 nan 8.290 nan 0.000 0.509 24 F N 1.035 121.085 119.950 0.167 0.000 2.444 24 F HA 0.613 5.140 4.527 -0.000 0.000 0.331 24 F C 0.841 176.842 175.800 0.336 0.000 1.167 24 F CA -0.521 57.656 58.000 0.295 0.000 1.262 24 F CB 1.385 40.683 39.000 0.496 0.000 1.196 24 F HN 0.083 nan 8.300 nan 0.000 0.583 25 V N 0.986 121.169 119.914 0.449 0.000 2.709 25 V HA 0.846 4.966 4.120 -0.000 0.000 0.308 25 V C -0.786 175.372 176.094 0.108 0.000 1.062 25 V CA -1.007 61.452 62.300 0.265 0.000 0.901 25 V CB 1.639 33.528 31.823 0.111 0.000 1.003 25 V HN 0.936 nan 8.190 nan 0.000 0.425 26 A N 3.741 126.496 122.820 -0.108 0.000 2.485 26 A HA 0.829 5.149 4.320 -0.000 0.000 0.285 26 A C -1.369 176.040 177.584 -0.291 0.000 1.045 26 A CA -0.429 51.419 52.037 -0.315 0.000 0.792 26 A CB 1.768 20.160 19.000 -1.014 0.000 1.307 26 A HN 1.676 nan 8.150 nan 0.000 0.406 27 V N 2.369 122.145 119.914 -0.231 0.000 2.969 27 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 27 V C -3.239 172.462 176.094 -0.656 0.000 1.192 27 V CA -2.053 59.942 62.300 -0.509 0.000 0.962 27 V CB 2.636 34.286 31.823 -0.287 0.000 1.045 27 V HN 0.589 nan 8.190 nan 0.000 0.428 28 P HA 0.253 nan 4.420 nan 0.000 0.271 28 P C -0.171 176.885 177.300 -0.407 0.000 1.226 28 P CA 0.243 62.778 63.100 -0.942 0.000 0.765 28 P CB 0.381 31.494 31.700 -0.978 0.000 0.835 29 T N 1.614 116.033 114.554 -0.224 0.000 2.928 29 T HA 0.108 4.458 4.350 -0.000 0.000 0.305 29 T C 0.351 174.978 174.700 -0.121 0.000 1.035 29 T CA -0.738 61.287 62.100 -0.125 0.000 1.145 29 T CB 0.103 68.938 68.868 -0.054 0.000 0.963 29 T HN 0.116 nan 8.240 nan 0.000 0.545 30 K N 3.685 124.026 120.400 -0.098 0.000 2.379 30 K HA 0.154 4.474 4.320 -0.000 0.000 0.284 30 K C 0.520 177.087 176.600 -0.056 0.000 1.044 30 K CA -0.259 55.980 56.287 -0.081 0.000 0.974 30 K CB 0.457 32.916 32.500 -0.067 0.000 0.962 30 K HN 0.674 nan 8.250 nan 0.000 0.474 31 N N 3.285 121.954 118.700 -0.051 0.000 2.483 31 N HA 0.230 4.970 4.740 -0.000 0.000 0.269 31 N C -2.305 173.187 175.510 -0.031 0.000 1.209 31 N CA -1.521 51.508 53.050 -0.034 0.000 0.969 31 N CB 0.686 39.155 38.487 -0.030 0.000 1.173 31 N HN 0.163 nan 8.380 nan 0.000 0.475 32 P HA -0.029 nan 4.420 nan 0.000 0.273 32 P C -1.047 176.240 177.300 -0.021 0.000 1.252 32 P CA 0.320 63.408 63.100 -0.020 0.000 0.809 32 P CB 0.129 31.820 31.700 -0.015 0.000 1.017 33 D N -0.690 119.699 120.400 -0.018 0.000 3.164 33 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 33 D C 1.058 177.346 176.300 -0.021 0.000 1.222 33 D CA 1.261 55.251 54.000 -0.018 0.000 0.871 33 D CB -1.972 38.819 40.800 -0.014 0.000 0.831 33 D HN 0.776 nan 8.370 nan 0.000 0.389 34 G N 1.385 110.170 108.800 -0.025 0.000 2.594 34 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.249 34 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.249 34 G C 0.995 175.875 174.900 -0.034 0.000 1.006 34 G CA 2.473 47.556 45.100 -0.028 0.000 0.656 34 G HN 1.483 nan 8.290 nan 0.000 0.565 35 T N -2.202 112.333 114.554 -0.030 0.000 3.783 35 T HA 0.403 4.753 4.350 -0.000 0.000 0.438 35 T C 0.551 175.223 174.700 -0.047 0.000 1.119 35 T CA 1.290 63.370 62.100 -0.033 0.000 1.099 35 T CB 0.615 69.467 68.868 -0.026 0.000 1.429 35 T HN 1.554 nan 8.240 nan 0.000 0.503 36 M N -0.187 119.384 119.600 -0.049 0.000 2.860 36 M HA 0.281 4.761 4.480 -0.000 0.000 0.270 36 M C -2.389 173.874 176.300 -0.062 0.000 0.988 36 M CA -0.671 54.585 55.300 -0.073 0.000 0.807 36 M CB 1.676 34.219 32.600 -0.094 0.000 1.708 36 M HN 0.707 nan 8.290 nan 0.000 0.558 37 N N 3.808 122.464 118.700 -0.073 0.000 2.518 37 N HA 0.420 5.160 4.740 -0.000 0.000 0.254 37 N C -0.259 175.226 175.510 -0.041 0.000 0.979 37 N CA -0.297 52.731 53.050 -0.037 0.000 0.930 37 N CB 1.053 39.532 38.487 -0.014 0.000 1.152 37 N HN 0.842 nan 8.380 nan 0.000 0.505 38 L N 2.273 123.491 121.223 -0.008 0.000 2.492 38 L HA 0.162 4.502 4.340 -0.000 0.000 0.223 38 L C 1.453 178.424 176.870 0.169 0.000 1.132 38 L CA 0.625 55.514 54.840 0.081 0.000 0.850 38 L CB 0.024 42.117 42.059 0.055 0.000 0.966 38 L HN 0.522 nan 8.230 nan 0.000 0.454 39 M N -0.558 119.096 119.600 0.089 0.000 2.530 39 M HA 0.076 4.556 4.480 -0.000 0.000 0.231 39 M C -0.004 176.460 176.300 0.273 0.000 1.180 39 M CA 0.380 55.748 55.300 0.112 0.000 0.985 39 M CB -0.179 32.464 32.600 0.072 0.000 1.623 39 M HN 0.198 nan 8.290 nan 0.000 0.475 40 N N 0.057 118.961 118.700 0.340 0.000 2.699 40 N HA 0.177 4.917 4.740 -0.000 0.000 0.271 40 N C -2.221 173.504 175.510 0.359 0.000 1.216 40 N CA -0.444 52.780 53.050 0.289 0.000 0.844 40 N CB 1.212 39.771 38.487 0.119 0.000 1.462 40 N HN 0.025 nan 8.380 nan 0.000 0.555 41 W N 1.773 123.084 121.300 0.019 0.000 2.606 41 W HA 0.455 5.115 4.660 -0.000 0.000 0.332 41 W C -0.050 176.428 176.519 -0.068 0.000 1.052 41 W CA -0.556 56.763 57.345 -0.042 0.000 1.223 41 W CB 1.042 30.476 29.460 -0.043 0.000 1.383 41 W HN 0.212 nan 8.180 nan 0.000 0.524 42 E N 2.051 122.310 120.200 0.099 0.000 2.133 42 E HA 0.506 4.856 4.350 -0.000 0.000 0.274 42 E C -0.720 175.900 176.600 0.033 0.000 0.930 42 E CA -0.418 56.007 56.400 0.041 0.000 0.770 42 E CB 1.018 30.718 29.700 0.001 0.000 1.104 42 E HN 0.290 nan 8.360 nan 0.000 0.403 43 C N 1.635 120.950 119.300 0.026 0.000 2.973 43 C HA 0.975 5.435 4.460 -0.000 0.000 0.329 43 C C -0.119 174.897 174.990 0.044 0.000 1.327 43 C CA -0.823 58.208 59.018 0.022 0.000 1.632 43 C CB 1.094 28.832 27.740 -0.003 0.000 2.098 43 C HN 0.815 nan 8.230 nan 0.000 0.469 44 A N 0.328 123.200 122.820 0.086 0.000 2.549 44 A HA 0.886 5.206 4.320 -0.000 0.000 0.297 44 A C -1.446 176.197 177.584 0.099 0.000 1.061 44 A CA -0.326 51.763 52.037 0.087 0.000 0.690 44 A CB 0.809 19.836 19.000 0.044 0.000 1.287 44 A HN 0.796 nan 8.150 nan 0.000 0.402 45 I N 2.378 123.001 120.570 0.088 0.000 2.447 45 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 45 I C -2.577 173.496 176.117 -0.073 0.000 1.023 45 I CA -2.196 59.073 61.300 -0.052 0.000 1.083 45 I CB 2.616 40.718 38.000 0.170 0.000 1.245 45 I HN 0.347 nan 8.210 nan 0.000 0.434 46 P HA 0.109 nan 4.420 nan 0.000 0.271 46 P C 0.227 177.555 177.300 0.045 0.000 1.216 46 P CA -0.138 62.855 63.100 -0.179 0.000 0.776 46 P CB 0.645 32.185 31.700 -0.265 0.000 0.881 47 G N 2.270 111.209 108.800 0.232 0.000 2.554 47 G HA2 0.091 4.051 3.960 -0.000 0.000 0.238 47 G HA3 0.091 4.051 3.960 -0.000 0.000 0.238 47 G C -0.430 174.611 174.900 0.235 0.000 1.259 47 G CA -0.386 44.959 45.100 0.409 0.000 0.843 47 G HN 0.423 nan 8.290 nan 0.000 0.582 48 K N 0.792 121.331 120.400 0.231 0.000 2.297 48 K HA 0.198 4.518 4.320 -0.000 0.000 0.286 48 K C -0.012 176.702 176.600 0.190 0.000 1.053 48 K CA -0.696 55.702 56.287 0.184 0.000 0.940 48 K CB 0.403 32.998 32.500 0.158 0.000 1.019 48 K HN 0.348 nan 8.250 nan 0.000 0.475 49 K N 2.183 122.676 120.400 0.155 0.000 2.451 49 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 49 K C 0.874 177.548 176.600 0.123 0.000 1.020 49 K CA 0.302 56.668 56.287 0.131 0.000 1.008 49 K CB 0.327 32.890 32.500 0.106 0.000 0.917 49 K HN 0.795 nan 8.250 nan 0.000 0.478 50 G N 0.736 109.606 108.800 0.116 0.000 2.179 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 50 G C 0.112 175.088 174.900 0.126 0.000 0.990 50 G CA 0.129 45.292 45.100 0.104 0.000 0.646 50 G HN 1.101 nan 8.290 nan 0.000 0.517 51 T N -2.663 111.992 114.554 0.168 0.000 2.930 51 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 51 T C -1.332 173.485 174.700 0.195 0.000 1.052 51 T CA -0.925 61.305 62.100 0.217 0.000 1.017 51 T CB 3.026 72.090 68.868 0.327 0.000 1.137 51 T HN -0.062 nan 8.240 nan 0.000 0.511 52 P HA 0.003 nan 4.420 nan 0.000 0.228 52 P C 0.325 177.585 177.300 -0.065 0.000 1.151 52 P CA 0.709 63.792 63.100 -0.028 0.000 0.770 52 P CB -0.126 31.480 31.700 -0.156 0.000 0.786 53 W N 0.981 122.351 121.300 0.118 0.000 3.003 53 W HA 0.156 4.816 4.660 -0.000 0.000 0.257 53 W C 1.063 177.722 176.519 0.233 0.000 1.308 53 W CA -0.233 57.227 57.345 0.193 0.000 1.529 53 W CB -0.535 29.018 29.460 0.155 0.000 1.115 53 W HN 0.014 nan 8.180 nan 0.000 0.659 54 E N 0.561 120.959 120.200 0.330 0.000 2.502 54 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 54 E C 1.472 178.171 176.600 0.165 0.000 0.974 54 E CA 1.321 57.855 56.400 0.224 0.000 0.936 54 E CB 0.266 30.060 29.700 0.157 0.000 0.926 54 E HN 0.301 nan 8.360 nan 0.000 0.459 55 G N 2.705 111.580 108.800 0.125 0.000 2.268 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.240 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.240 55 G C 0.465 175.368 174.900 0.006 0.000 1.010 55 G CA 0.009 45.148 45.100 0.065 0.000 0.618 55 G HN 0.917 nan 8.290 nan 0.000 0.516 56 G N -0.389 108.411 108.800 0.001 0.000 2.476 56 G HA2 0.586 4.546 3.960 -0.000 0.000 0.269 56 G HA3 0.586 4.546 3.960 -0.000 0.000 0.269 56 G C -0.433 174.094 174.900 -0.621 0.000 1.195 56 G CA -0.313 44.609 45.100 -0.296 0.000 0.843 56 G HN 0.888 nan 8.290 nan 0.000 0.545 57 L N 1.852 122.658 121.223 -0.695 0.000 2.388 57 L HA 0.457 4.797 4.340 -0.000 0.000 0.267 57 L C -1.156 175.347 176.870 -0.611 0.000 0.995 57 L CA -0.813 53.726 54.840 -0.502 0.000 0.864 57 L CB 0.713 42.651 42.059 -0.202 0.000 1.216 57 L HN 0.363 nan 8.230 nan 0.000 0.430 58 F N 3.686 123.642 119.950 0.010 0.000 2.411 58 F HA 0.362 4.889 4.527 -0.000 0.000 0.350 58 F C 0.535 176.367 175.800 0.053 0.000 1.114 58 F CA -0.541 57.430 58.000 -0.049 0.000 1.135 58 F CB 0.878 39.860 39.000 -0.030 0.000 1.120 58 F HN 0.320 nan 8.300 nan 0.000 0.495 59 K N 5.446 125.932 120.400 0.143 0.000 2.201 59 K HA 0.595 4.915 4.320 -0.000 0.000 0.278 59 K C -1.293 175.413 176.600 0.175 0.000 1.027 59 K CA -0.639 55.722 56.287 0.124 0.000 0.909 59 K CB 0.695 33.235 32.500 0.067 0.000 1.062 59 K HN 0.659 nan 8.250 nan 0.000 0.465 60 L N 1.673 122.921 121.223 0.042 0.000 2.422 60 L HA 0.599 4.939 4.340 -0.000 0.000 0.264 60 L C -1.226 175.574 176.870 -0.117 0.000 0.984 60 L CA -0.818 53.943 54.840 -0.131 0.000 0.819 60 L CB 1.343 43.034 42.059 -0.614 0.000 1.330 60 L HN 0.736 nan 8.230 nan 0.000 0.410 61 R N 2.502 122.932 120.500 -0.116 0.000 2.486 61 R HA 0.732 5.072 4.340 -0.000 0.000 0.286 61 R C -0.904 175.307 176.300 -0.149 0.000 0.999 61 R CA -0.532 55.520 56.100 -0.079 0.000 0.993 61 R CB 1.385 31.658 30.300 -0.045 0.000 1.084 61 R HN 0.916 nan 8.270 nan 0.000 0.487 62 M N 5.472 125.004 119.600 -0.113 0.000 2.093 62 M HA 0.353 4.833 4.480 -0.000 0.000 0.297 62 M C -1.752 174.414 176.300 -0.224 0.000 0.938 62 M CA -0.524 54.616 55.300 -0.266 0.000 0.920 62 M CB 1.099 33.534 32.600 -0.275 0.000 1.517 62 M HN 0.420 nan 8.290 nan 0.000 0.427 63 L N 5.111 126.127 121.223 -0.345 0.000 2.307 63 L HA 0.644 4.983 4.340 -0.000 0.000 0.284 63 L C -1.259 175.378 176.870 -0.389 0.000 1.023 63 L CA -0.562 54.160 54.840 -0.196 0.000 0.810 63 L CB 1.288 43.265 42.059 -0.137 0.000 1.231 63 L HN 0.546 nan 8.230 nan 0.000 0.423 64 F N 1.249 121.071 119.950 -0.213 0.000 2.538 64 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 64 F C 0.329 176.056 175.800 -0.122 0.000 1.066 64 F CA -0.872 56.978 58.000 -0.251 0.000 0.946 64 F CB 1.606 40.355 39.000 -0.419 0.000 1.199 64 F HN 0.292 nan 8.300 nan 0.000 0.473 65 K N 0.673 121.143 120.400 0.117 0.000 2.210 65 K HA 0.250 4.570 4.320 -0.000 0.000 0.236 65 K C 0.169 176.852 176.600 0.139 0.000 1.016 65 K CA -0.793 55.546 56.287 0.087 0.000 0.913 65 K CB 0.904 33.428 32.500 0.039 0.000 1.141 65 K HN 0.525 nan 8.250 nan 0.000 0.462 66 D N 1.131 121.588 120.400 0.095 0.000 2.219 66 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 66 D C 0.736 177.104 176.300 0.113 0.000 0.970 66 D CA 1.374 55.431 54.000 0.096 0.000 0.851 66 D CB 0.005 40.840 40.800 0.058 0.000 0.943 66 D HN 0.460 nan 8.370 nan 0.000 0.488 67 D N 0.183 120.647 120.400 0.107 0.000 2.104 67 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 67 D C 0.724 177.110 176.300 0.144 0.000 0.994 67 D CA 0.514 54.574 54.000 0.100 0.000 0.830 67 D CB -0.603 40.245 40.800 0.081 0.000 0.959 67 D HN 0.210 nan 8.370 nan 0.000 0.452 68 Y N 1.374 121.726 120.300 0.087 0.000 3.147 68 Y HA -0.115 4.435 4.550 -0.000 0.000 0.363 68 Y C -1.892 174.084 175.900 0.128 0.000 1.228 68 Y CA -1.098 57.089 58.100 0.144 0.000 1.590 68 Y CB 0.542 39.110 38.460 0.179 0.000 1.111 68 Y HN 0.034 nan 8.280 nan 0.000 0.604 69 P HA 0.063 nan 4.420 nan 0.000 0.249 69 P C 0.893 178.289 177.300 0.161 0.000 1.544 69 P CA 0.653 63.474 63.100 -0.466 0.000 0.932 69 P CB 0.550 31.902 31.700 -0.580 0.000 1.524 70 S N -0.015 115.768 115.700 0.138 0.000 2.345 70 S HA -0.047 4.423 4.470 -0.000 0.000 0.220 70 S C 1.045 175.848 174.600 0.338 0.000 1.031 70 S CA 1.161 59.471 58.200 0.184 0.000 0.996 70 S CB -0.485 62.775 63.200 0.100 0.000 0.882 70 S HN 0.344 nan 8.310 nan 0.000 0.445 71 S N 1.814 117.636 115.700 0.204 0.000 2.638 71 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 71 S C -2.821 171.535 174.600 -0.406 0.000 1.111 71 S CA -1.619 56.556 58.200 -0.042 0.000 1.027 71 S CB 1.790 64.951 63.200 -0.065 0.000 1.064 71 S HN 0.365 nan 8.310 nan 0.000 0.525 72 P HA 0.485 nan 4.420 nan 0.000 0.278 72 P C -2.886 173.919 177.300 -0.826 0.000 1.266 72 P CA -1.779 60.285 63.100 -1.726 0.000 0.807 72 P CB -0.590 29.976 31.700 -1.891 0.000 1.094 73 P HA 0.270 nan 4.420 nan 0.000 0.276 73 P C -0.562 176.360 177.300 -0.630 0.000 1.244 73 P CA -0.175 62.389 63.100 -0.893 0.000 0.801 73 P CB 0.406 31.277 31.700 -1.382 0.000 1.006 74 K N 0.904 120.994 120.400 -0.517 0.000 2.201 74 K HA 0.456 4.776 4.320 -0.000 0.000 0.278 74 K C -0.961 175.416 176.600 -0.371 0.000 1.027 74 K CA -0.426 55.647 56.287 -0.357 0.000 0.909 74 K CB 0.607 32.954 32.500 -0.256 0.000 1.062 74 K HN 0.417 nan 8.250 nan 0.000 0.465 75 C N 3.281 122.391 119.300 -0.316 0.000 2.301 75 C HA 0.352 4.812 4.460 -0.000 0.000 0.323 75 C C -0.293 174.532 174.990 -0.275 0.000 1.265 75 C CA -1.049 57.772 59.018 -0.328 0.000 1.503 75 C CB -0.071 27.453 27.740 -0.361 0.000 2.195 75 C HN 0.724 nan 8.230 nan 0.000 0.477 76 K N 2.321 122.576 120.400 -0.242 0.000 2.292 76 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 76 K C -1.033 175.473 176.600 -0.156 0.000 0.940 76 K CA -0.368 55.830 56.287 -0.148 0.000 0.811 76 K CB 1.554 34.013 32.500 -0.069 0.000 1.120 76 K HN 0.426 nan 8.250 nan 0.000 0.428 77 F N 2.198 122.120 119.950 -0.046 0.000 2.467 77 F HA 0.108 4.635 4.527 0.000 0.000 0.362 77 F C 0.541 176.328 175.800 -0.022 0.000 1.090 77 F CA 0.070 58.044 58.000 -0.044 0.000 1.202 77 F CB 0.814 39.775 39.000 -0.064 0.000 1.113 77 F HN 0.366 nan 8.300 nan 0.000 0.541 78 E N 5.422 125.734 120.200 0.186 0.000 2.182 78 E HA 0.313 4.663 4.350 -0.000 0.000 0.258 78 E C -2.295 174.369 176.600 0.107 0.000 0.879 78 E CA -1.968 54.503 56.400 0.119 0.000 0.754 78 E CB 1.440 31.186 29.700 0.076 0.000 1.162 78 E HN 0.315 nan 8.360 nan 0.000 0.419 79 P HA 0.174 nan 4.420 nan 0.000 0.277 79 P C -2.600 174.779 177.300 0.133 0.000 1.276 79 P CA -1.350 61.832 63.100 0.138 0.000 0.788 79 P CB -0.203 31.608 31.700 0.184 0.000 1.114 80 P HA 0.141 nan 4.420 nan 0.000 0.269 80 P C -0.687 176.663 177.300 0.084 0.000 1.215 80 P CA 0.433 63.614 63.100 0.135 0.000 0.780 80 P CB 0.323 32.102 31.700 0.132 0.000 0.898 81 L N 1.837 123.052 121.223 -0.013 0.000 2.334 81 L HA 0.459 4.798 4.340 -0.000 0.000 0.272 81 L C 0.293 177.232 176.870 0.114 0.000 1.020 81 L CA -0.987 53.828 54.840 -0.042 0.000 0.812 81 L CB 0.837 42.648 42.059 -0.414 0.000 1.264 81 L HN 0.292 nan 8.230 nan 0.000 0.439 82 F N 3.621 123.617 119.950 0.078 0.000 2.468 82 F HA 0.253 4.779 4.527 -0.000 0.000 0.356 82 F C -0.185 175.763 175.800 0.246 0.000 1.167 82 F CA 0.365 58.439 58.000 0.123 0.000 1.135 82 F CB -0.320 38.723 39.000 0.071 0.000 1.197 82 F HN 0.351 nan 8.300 nan 0.000 0.569 83 H N 7.914 126.814 119.070 -0.283 0.000 3.123 83 H HA 0.208 4.764 4.556 -0.000 0.000 0.346 83 H C -2.450 172.714 175.328 -0.272 0.000 1.138 83 H CA -1.531 54.431 56.048 -0.145 0.000 1.273 83 H CB 2.602 32.343 29.762 -0.034 0.000 1.926 83 H HN 0.263 nan 8.280 nan 0.000 0.524 84 P HA -0.104 nan 4.420 nan 0.000 0.221 84 P C -0.161 177.079 177.300 -0.101 0.000 1.145 84 P CA 1.182 64.157 63.100 -0.208 0.000 0.795 84 P CB 0.402 31.898 31.700 -0.340 0.000 0.775 85 N N -0.948 117.834 118.700 0.136 0.000 2.275 85 N HA 0.169 4.909 4.740 -0.000 0.000 0.236 85 N C -0.839 174.529 175.510 -0.235 0.000 1.154 85 N CA -0.176 52.793 53.050 -0.136 0.000 0.866 85 N CB 0.788 39.216 38.487 -0.100 0.000 1.093 85 N HN -0.080 nan 8.380 nan 0.000 0.515 86 V N 1.715 121.520 119.914 -0.181 0.000 2.407 86 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 86 V C -0.460 175.556 176.094 -0.130 0.000 1.018 86 V CA -0.950 61.285 62.300 -0.109 0.000 0.842 86 V CB 0.175 31.993 31.823 -0.009 0.000 0.996 86 V HN 0.163 nan 8.190 nan 0.000 0.426 87 Y N 6.698 126.999 120.300 0.001 0.000 2.511 87 Y HA 0.121 4.671 4.550 0.000 0.000 0.347 87 Y C -0.628 175.284 175.900 0.021 0.000 1.257 87 Y CA -1.179 56.919 58.100 -0.003 0.000 1.469 87 Y CB 0.244 38.694 38.460 -0.015 0.000 1.353 87 Y HN 0.432 nan 8.280 nan 0.000 0.617 88 P HA -0.197 nan 4.420 nan 0.000 0.221 88 P C 0.985 178.360 177.300 0.125 0.000 1.145 88 P CA 2.017 65.197 63.100 0.133 0.000 0.795 88 P CB 0.071 31.840 31.700 0.115 0.000 0.775 89 S N -1.758 114.023 115.700 0.134 0.000 2.562 89 S HA 0.235 4.705 4.470 -0.000 0.000 0.221 89 S C 1.726 176.386 174.600 0.101 0.000 0.975 89 S CA 0.738 58.992 58.200 0.089 0.000 0.918 89 S CB -1.034 62.191 63.200 0.041 0.000 0.772 89 S HN 0.320 nan 8.310 nan 0.000 0.531 90 G N 0.221 109.108 108.800 0.144 0.000 2.194 90 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 90 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 90 G C 0.192 175.186 174.900 0.157 0.000 0.987 90 G CA 0.060 45.258 45.100 0.163 0.000 0.635 90 G HN 0.597 nan 8.290 nan 0.000 0.520 91 T N 1.408 116.053 114.554 0.152 0.000 2.916 91 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 91 T C 0.615 175.433 174.700 0.197 0.000 1.025 91 T CA 0.173 62.350 62.100 0.128 0.000 1.142 91 T CB 2.006 70.928 68.868 0.090 0.000 0.947 91 T HN 0.424 nan 8.240 nan 0.000 0.544 92 V N 3.046 122.989 119.914 0.049 0.000 2.509 92 V HA 0.246 4.366 4.120 -0.000 0.000 0.284 92 V C 0.417 176.522 176.094 0.018 0.000 1.047 92 V CA -0.803 61.498 62.300 0.002 0.000 0.952 92 V CB 1.434 33.189 31.823 -0.112 0.000 0.988 92 V HN 1.050 nan 8.190 nan 0.000 0.469 93 C N 7.645 126.929 119.300 -0.027 0.000 2.225 93 C HA 0.739 5.199 4.460 -0.000 0.000 0.323 93 C C -0.510 174.451 174.990 -0.048 0.000 1.164 93 C CA -0.457 58.564 59.018 0.005 0.000 1.565 93 C CB -0.757 26.958 27.740 -0.042 0.000 2.124 93 C HN 0.758 nan 8.230 nan 0.000 0.461 94 L N 5.346 126.547 121.223 -0.037 0.000 2.381 94 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 94 L C 1.346 178.212 176.870 -0.006 0.000 0.997 94 L CA 0.425 55.245 54.840 -0.033 0.000 0.818 94 L CB 2.088 44.120 42.059 -0.045 0.000 1.310 94 L HN 0.733 nan 8.230 nan 0.000 0.416 95 S N 4.002 119.706 115.700 0.008 0.000 2.399 95 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 95 S C 1.610 176.249 174.600 0.065 0.000 1.022 95 S CA 1.496 59.713 58.200 0.029 0.000 0.983 95 S CB -0.838 62.377 63.200 0.026 0.000 0.803 95 S HN 0.688 nan 8.310 nan 0.000 0.480 96 I N -1.831 118.789 120.570 0.083 0.000 3.176 96 I HA 0.192 4.361 4.170 -0.000 0.000 0.275 96 I C 1.116 177.376 176.117 0.238 0.000 1.298 96 I CA 0.548 61.955 61.300 0.177 0.000 1.445 96 I CB -0.298 37.805 38.000 0.172 0.000 1.075 96 I HN 0.149 nan 8.210 nan 0.000 0.482 97 L N 1.177 122.436 121.223 0.061 0.000 2.653 97 L HA 0.340 4.679 4.340 -0.000 0.000 0.231 97 L C 0.263 177.070 176.870 -0.105 0.000 1.153 97 L CA 0.460 55.243 54.840 -0.095 0.000 0.933 97 L CB -0.722 41.257 42.059 -0.135 0.000 1.175 97 L HN 0.203 nan 8.230 nan 0.000 0.473 98 E N -0.207 119.999 120.200 0.010 0.000 2.158 98 E HA 0.131 4.481 4.350 -0.000 0.000 0.271 98 E C 0.676 177.328 176.600 0.087 0.000 0.911 98 E CA -0.300 56.106 56.400 0.010 0.000 0.767 98 E CB 1.927 31.643 29.700 0.028 0.000 1.120 98 E HN -0.041 nan 8.360 nan 0.000 0.405 99 E N 2.280 122.507 120.200 0.046 0.000 2.085 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 99 E C 0.495 177.173 176.600 0.130 0.000 0.994 99 E CA 1.583 58.062 56.400 0.132 0.000 0.801 99 E CB 0.276 30.013 29.700 0.061 0.000 0.743 99 E HN 0.526 nan 8.360 nan 0.000 0.453 100 D N -0.734 119.709 120.400 0.070 0.000 2.349 100 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 100 D C 1.131 177.463 176.300 0.053 0.000 1.029 100 D CA 0.424 54.456 54.000 0.053 0.000 0.879 100 D CB 0.167 40.985 40.800 0.030 0.000 0.906 100 D HN 0.049 nan 8.370 nan 0.000 0.528 101 K N -0.252 120.190 120.400 0.070 0.000 4.493 101 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 101 K C 0.120 176.764 176.600 0.074 0.000 1.105 101 K CA -0.207 56.116 56.287 0.059 0.000 1.928 101 K CB 0.203 32.732 32.500 0.049 0.000 2.779 101 K HN -0.199 nan 8.250 nan 0.000 0.614 102 D N 0.253 120.705 120.400 0.087 0.000 2.325 102 D HA -0.008 4.631 4.640 -0.000 0.000 0.225 102 D C -0.672 175.699 176.300 0.119 0.000 1.096 102 D CA -0.106 53.939 54.000 0.076 0.000 0.844 102 D CB -0.052 40.778 40.800 0.051 0.000 0.925 102 D HN 0.267 nan 8.370 nan 0.000 0.513 103 W N 2.364 123.654 121.300 -0.017 0.000 2.251 103 W HA 0.148 4.808 4.660 -0.000 0.000 0.327 103 W C -0.482 176.028 176.519 -0.016 0.000 1.361 103 W CA -0.102 57.233 57.345 -0.016 0.000 1.234 103 W CB 0.452 29.903 29.460 -0.015 0.000 1.212 103 W HN -0.187 nan 8.180 nan 0.000 0.557 104 R N 5.868 125.676 120.500 -1.153 0.000 2.621 104 R HA 0.197 4.537 4.340 -0.000 0.000 0.284 104 R C -1.952 173.490 176.300 -1.431 0.000 0.998 104 R CA -1.732 53.785 56.100 -0.972 0.000 0.895 104 R CB 1.892 31.893 30.300 -0.497 0.000 1.195 104 R HN 0.187 nan 8.270 nan 0.000 0.450 105 P HA -0.207 nan 4.420 nan 0.000 0.218 105 P C 0.867 177.911 177.300 -0.428 0.000 1.146 105 P CA 1.333 64.098 63.100 -0.558 0.000 0.813 105 P CB 0.284 31.815 31.700 -0.282 0.000 0.778 106 A N -1.138 121.455 122.820 -0.378 0.000 2.168 106 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 106 A C 1.103 178.571 177.584 -0.194 0.000 1.152 106 A CA 0.113 52.014 52.037 -0.227 0.000 0.716 106 A CB -1.164 17.733 19.000 -0.172 0.000 0.794 106 A HN 0.122 nan 8.150 nan 0.000 0.465 107 I N 1.187 121.559 120.570 -0.329 0.000 2.845 107 I HA -0.042 4.128 4.170 -0.000 0.000 0.296 107 I C 0.350 176.496 176.117 0.047 0.000 1.216 107 I CA 0.419 61.627 61.300 -0.154 0.000 1.438 107 I CB 0.602 38.496 38.000 -0.175 0.000 1.342 107 I HN 0.044 nan 8.210 nan 0.000 0.577 108 T N 6.729 121.330 114.554 0.079 0.000 2.875 108 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 108 T C 1.557 176.340 174.700 0.140 0.000 0.995 108 T CA -0.501 61.671 62.100 0.119 0.000 1.060 108 T CB 1.390 70.315 68.868 0.095 0.000 0.967 108 T HN 0.375 nan 8.240 nan 0.000 0.476 109 I N 1.991 122.632 120.570 0.118 0.000 2.194 109 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 109 I C 2.655 178.833 176.117 0.102 0.000 1.093 109 I CA 1.511 62.828 61.300 0.029 0.000 1.355 109 I CB -0.255 37.645 38.000 -0.166 0.000 1.046 109 I HN 0.695 nan 8.210 nan 0.000 0.413 110 K N 1.005 121.546 120.400 0.235 0.000 2.103 110 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 110 K C 2.081 178.742 176.600 0.101 0.000 1.048 110 K CA 1.639 58.093 56.287 0.278 0.000 0.930 110 K CB -0.018 32.630 32.500 0.246 0.000 0.716 110 K HN 0.435 nan 8.250 nan 0.000 0.444 111 Q N 0.295 120.146 119.800 0.085 0.000 2.123 111 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 111 Q C 2.206 178.243 176.000 0.062 0.000 0.966 111 Q CA 1.417 57.252 55.803 0.054 0.000 0.845 111 Q CB -0.104 28.663 28.738 0.050 0.000 0.907 111 Q HN 0.347 nan 8.270 nan 0.000 0.439 112 I N 0.364 120.981 120.570 0.079 0.000 2.099 112 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 112 I C 1.979 178.119 176.117 0.037 0.000 1.066 112 I CA 0.834 62.167 61.300 0.054 0.000 1.324 112 I CB -0.298 37.715 38.000 0.021 0.000 1.037 112 I HN 0.196 nan 8.210 nan 0.000 0.401 113 L N 0.351 121.609 121.223 0.059 0.000 1.990 113 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 113 L C 2.459 179.447 176.870 0.197 0.000 1.072 113 L CA 1.909 56.833 54.840 0.140 0.000 0.755 113 L CB -1.146 41.043 42.059 0.216 0.000 0.889 113 L HN 0.213 nan 8.230 nan 0.000 0.432 114 L N -1.183 120.084 121.223 0.072 0.000 1.989 114 L HA -0.195 4.144 4.340 -0.000 0.000 0.211 114 L C 2.556 179.495 176.870 0.115 0.000 1.071 114 L CA 1.535 56.425 54.840 0.084 0.000 0.749 114 L CB -1.355 40.691 42.059 -0.022 0.000 0.890 114 L HN 0.424 nan 8.230 nan 0.000 0.431 115 G N 0.449 109.289 108.800 0.067 0.000 2.529 115 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 115 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 115 G C 1.558 176.478 174.900 0.033 0.000 1.177 115 G CA 1.213 46.340 45.100 0.045 0.000 0.773 115 G HN 0.319 nan 8.290 nan 0.000 0.573 116 I N 0.407 120.996 120.570 0.033 0.000 2.163 116 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 116 I C 2.895 179.022 176.117 0.017 0.000 1.085 116 I CA 1.709 63.007 61.300 -0.003 0.000 1.347 116 I CB -0.392 37.590 38.000 -0.031 0.000 1.044 116 I HN 0.326 nan 8.210 nan 0.000 0.408 117 Q N 1.139 121.014 119.800 0.125 0.000 2.112 117 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 117 Q C 2.058 178.062 176.000 0.006 0.000 0.987 117 Q CA 1.986 57.853 55.803 0.108 0.000 0.858 117 Q CB -0.119 28.798 28.738 0.298 0.000 0.905 117 Q HN 0.497 nan 8.270 nan 0.000 0.420 118 E N -0.091 120.131 120.200 0.038 0.000 2.347 118 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 118 E C 1.902 178.482 176.600 -0.034 0.000 1.008 118 E CA 0.168 56.577 56.400 0.015 0.000 0.852 118 E CB 0.023 29.748 29.700 0.042 0.000 0.783 118 E HN 0.455 nan 8.360 nan 0.000 0.505 119 L N 0.555 121.731 121.223 -0.079 0.000 2.240 119 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 119 L C 2.001 178.789 176.870 -0.136 0.000 1.106 119 L CA 0.444 55.225 54.840 -0.098 0.000 0.793 119 L CB -0.045 41.929 42.059 -0.142 0.000 0.927 119 L HN 0.272 nan 8.230 nan 0.000 0.446 120 L N -0.111 120.893 121.223 -0.366 0.000 2.013 120 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 120 L C 2.166 178.716 176.870 -0.533 0.000 1.073 120 L CA 2.061 56.432 54.840 -0.781 0.000 0.753 120 L CB -0.686 40.569 42.059 -1.340 0.000 0.890 120 L HN 0.463 nan 8.230 nan 0.000 0.432 121 N N -0.509 118.030 118.700 -0.268 0.000 2.325 121 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 121 N C 0.523 176.131 175.510 0.163 0.000 1.088 121 N CA 0.083 53.199 53.050 0.109 0.000 0.879 121 N CB 0.657 39.254 38.487 0.183 0.000 0.983 121 N HN 0.292 nan 8.380 nan 0.000 0.471 122 E N 1.903 122.152 120.200 0.082 0.000 3.303 122 E HA 0.245 4.595 4.350 -0.000 0.000 0.215 122 E C -2.559 174.063 176.600 0.037 0.000 1.181 122 E CA -2.143 54.302 56.400 0.075 0.000 0.998 122 E CB 0.892 30.628 29.700 0.061 0.000 1.312 122 E HN 0.186 nan 8.360 nan 0.000 0.412 123 P HA -0.008 nan 4.420 nan 0.000 0.268 123 P C -0.596 176.651 177.300 -0.089 0.000 1.208 123 P CA -0.146 62.890 63.100 -0.105 0.000 0.777 123 P CB 0.682 32.027 31.700 -0.591 0.000 0.875 124 N N 1.977 120.645 118.700 -0.053 0.000 2.707 124 N HA 0.156 4.896 4.740 -0.000 0.000 0.235 124 N C 1.045 176.537 175.510 -0.031 0.000 1.028 124 N CA -0.368 52.663 53.050 -0.031 0.000 0.906 124 N CB -0.535 37.940 38.487 -0.020 0.000 1.131 124 N HN 0.291 nan 8.380 nan 0.000 0.509 125 I N 1.403 121.987 120.570 0.023 0.000 2.623 125 I HA -0.304 3.866 4.170 -0.000 0.000 0.261 125 I C 2.110 178.277 176.117 0.084 0.000 1.204 125 I CA 1.023 62.403 61.300 0.134 0.000 1.444 125 I CB 0.052 38.179 38.000 0.213 0.000 1.094 125 I HN 0.726 nan 8.210 nan 0.000 0.451 126 Q N 0.590 120.402 119.800 0.021 0.000 2.119 126 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 126 Q C -0.332 175.627 176.000 -0.068 0.000 0.972 126 Q CA 1.047 56.847 55.803 -0.005 0.000 0.847 126 Q CB 0.328 29.066 28.738 -0.001 0.000 0.903 126 Q HN 0.428 nan 8.270 nan 0.000 0.433 127 D N 1.214 121.553 120.400 -0.102 0.000 2.462 127 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 127 D C -2.461 173.686 176.300 -0.256 0.000 1.117 127 D CA -1.750 52.160 54.000 -0.150 0.000 0.900 127 D CB 1.412 42.152 40.800 -0.101 0.000 1.039 127 D HN 0.070 nan 8.370 nan 0.000 0.516 128 P HA 0.164 nan 4.420 nan 0.000 0.237 128 P C 0.783 177.831 177.300 -0.421 0.000 1.788 128 P CA -0.075 62.671 63.100 -0.591 0.000 1.061 128 P CB 0.523 31.540 31.700 -1.138 0.000 1.967 129 A N 1.931 124.468 122.820 -0.472 0.000 1.933 129 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 129 A C 1.268 178.612 177.584 -0.399 0.000 1.175 129 A CA 1.196 52.785 52.037 -0.747 0.000 0.628 129 A CB -0.511 17.533 19.000 -1.593 0.000 0.814 129 A HN 0.421 nan 8.150 nan 0.000 0.444 130 Q N -0.990 118.637 119.800 -0.288 0.000 2.394 130 Q HA 0.596 4.936 4.340 -0.000 0.000 0.259 130 Q C 0.694 176.649 176.000 -0.074 0.000 1.021 130 Q CA 0.059 55.780 55.803 -0.137 0.000 0.805 130 Q CB 1.387 30.037 28.738 -0.146 0.000 1.226 130 Q HN 0.317 nan 8.270 nan 0.000 0.476 131 A N 4.045 126.861 122.820 -0.007 0.000 1.849 131 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 131 A C 1.745 179.416 177.584 0.145 0.000 1.202 131 A CA 2.008 54.095 52.037 0.084 0.000 0.629 131 A CB -0.573 18.476 19.000 0.081 0.000 0.834 131 A HN 0.973 nan 8.150 nan 0.000 0.447 132 E N -0.378 119.892 120.200 0.117 0.000 2.035 132 E HA -0.228 4.122 4.350 -0.000 0.000 0.204 132 E C 2.203 178.901 176.600 0.164 0.000 1.025 132 E CA 1.518 58.017 56.400 0.166 0.000 0.835 132 E CB -0.362 29.466 29.700 0.213 0.000 0.764 132 E HN 0.519 nan 8.360 nan 0.000 0.457 133 A N 0.064 122.857 122.820 -0.046 0.000 1.958 133 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 133 A C 2.080 179.628 177.584 -0.060 0.000 1.178 133 A CA 1.894 53.683 52.037 -0.414 0.000 0.642 133 A CB -0.998 17.475 19.000 -0.878 0.000 0.816 133 A HN 0.650 nan 8.150 nan 0.000 0.453 134 Y N 1.013 121.232 120.300 -0.135 0.000 2.184 134 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 134 Y C 2.658 178.565 175.900 0.012 0.000 1.129 134 Y CA 2.084 60.134 58.100 -0.083 0.000 1.144 134 Y CB -0.809 37.603 38.460 -0.080 0.000 0.995 134 Y HN 0.309 nan 8.280 nan 0.000 0.513 135 T N 1.586 116.175 114.554 0.059 0.000 2.595 135 T HA -0.242 4.108 4.350 -0.000 0.000 0.264 135 T C 2.028 176.712 174.700 -0.027 0.000 1.058 135 T CA 2.475 64.551 62.100 -0.039 0.000 1.166 135 T CB -0.657 68.248 68.868 0.062 0.000 0.863 135 T HN 0.355 nan 8.240 nan 0.000 0.415 136 I N -0.084 120.548 120.570 0.103 0.000 2.194 136 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 136 I C 2.313 178.495 176.117 0.108 0.000 1.093 136 I CA 1.634 63.026 61.300 0.154 0.000 1.355 136 I CB -0.458 37.742 38.000 0.334 0.000 1.046 136 I HN 0.240 nan 8.210 nan 0.000 0.413 137 Y N 0.582 120.818 120.300 -0.108 0.000 2.274 137 Y HA -0.293 4.257 4.550 -0.000 0.000 0.290 137 Y C 2.559 178.304 175.900 -0.258 0.000 1.145 137 Y CA 1.452 59.344 58.100 -0.346 0.000 1.203 137 Y CB -0.258 37.805 38.460 -0.661 0.000 0.984 137 Y HN 0.192 nan 8.280 nan 0.000 0.533 138 C N 0.062 119.216 119.300 -0.242 0.000 2.519 138 C HA -0.060 4.400 4.460 -0.000 0.000 0.281 138 C C 2.071 176.927 174.990 -0.224 0.000 1.331 138 C CA 1.038 59.874 59.018 -0.303 0.000 1.725 138 C CB -0.841 26.690 27.740 -0.349 0.000 2.079 138 C HN 0.693 nan 8.230 nan 0.000 0.496 139 Q N -0.029 119.679 119.800 -0.153 0.000 2.201 139 Q HA 0.286 4.626 4.340 -0.000 0.000 0.236 139 Q C -0.278 175.684 176.000 -0.064 0.000 0.857 139 Q CA 0.286 56.029 55.803 -0.100 0.000 1.025 139 Q CB -0.031 28.663 28.738 -0.074 0.000 1.124 139 Q HN 0.425 nan 8.270 nan 0.000 0.473 140 N N 0.828 119.488 118.700 -0.067 0.000 3.161 140 N HA 0.045 4.785 4.740 -0.000 0.000 0.174 140 N C 0.013 175.533 175.510 0.016 0.000 1.308 140 N CA -0.007 53.032 53.050 -0.017 0.000 1.294 140 N CB 0.412 38.911 38.487 0.019 0.000 1.642 140 N HN 0.124 nan 8.380 nan 0.000 0.624 141 R N -0.337 120.138 120.500 -0.042 0.000 2.159 141 R HA -0.011 4.329 4.340 -0.000 0.000 0.237 141 R C 1.531 177.886 176.300 0.091 0.000 1.131 141 R CA 0.946 57.055 56.100 0.014 0.000 0.982 141 R CB -0.348 29.895 30.300 -0.095 0.000 0.868 141 R HN 0.174 nan 8.270 nan 0.000 0.453 142 V N 1.341 121.276 119.914 0.036 0.000 2.358 142 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 142 V C 2.448 178.555 176.094 0.021 0.000 1.047 142 V CA 1.591 63.904 62.300 0.021 0.000 1.035 142 V CB -0.331 31.491 31.823 -0.001 0.000 0.658 142 V HN 0.192 nan 8.190 nan 0.000 0.452 143 E N -0.540 119.682 120.200 0.038 0.000 2.047 143 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 143 E C 2.088 178.709 176.600 0.036 0.000 0.987 143 E CA 1.490 57.902 56.400 0.020 0.000 0.799 143 E CB -0.421 29.302 29.700 0.037 0.000 0.752 143 E HN 0.710 nan 8.360 nan 0.000 0.449 144 Y N 2.359 122.688 120.300 0.048 0.000 2.114 144 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 144 Y C 2.097 178.034 175.900 0.061 0.000 1.165 144 Y CA 1.880 60.068 58.100 0.147 0.000 1.148 144 Y CB -0.031 38.571 38.460 0.237 0.000 0.972 144 Y HN 0.002 nan 8.280 nan 0.000 0.504 145 E N 0.485 120.652 120.200 -0.055 0.000 2.077 145 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 145 E C 2.131 178.600 176.600 -0.219 0.000 0.989 145 E CA 1.425 57.731 56.400 -0.157 0.000 0.800 145 E CB -0.250 29.429 29.700 -0.035 0.000 0.746 145 E HN 0.567 nan 8.360 nan 0.000 0.452 146 K N 0.484 120.788 120.400 -0.161 0.000 2.009 146 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 146 K C 2.339 178.793 176.600 -0.244 0.000 1.049 146 K CA 1.143 57.330 56.287 -0.167 0.000 0.929 146 K CB -0.188 32.237 32.500 -0.125 0.000 0.714 146 K HN 0.004 nan 8.250 nan 0.000 0.440 147 R N 0.582 120.890 120.500 -0.321 0.000 2.081 147 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 147 R C 2.359 178.400 176.300 -0.431 0.000 1.131 147 R CA 1.288 57.127 56.100 -0.436 0.000 0.960 147 R CB -0.402 29.447 30.300 -0.752 0.000 0.856 147 R HN 0.037 nan 8.270 nan 0.000 0.436 148 V N 0.883 120.476 119.914 -0.535 0.000 2.307 148 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 148 V C 2.466 178.245 176.094 -0.524 0.000 1.045 148 V CA 1.537 63.415 62.300 -0.703 0.000 1.024 148 V CB -0.518 30.673 31.823 -1.054 0.000 0.651 148 V HN 0.265 nan 8.190 nan 0.000 0.449 149 R N 0.220 120.493 120.500 -0.378 0.000 2.096 149 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 149 R C 2.429 178.633 176.300 -0.160 0.000 1.139 149 R CA 1.832 57.795 56.100 -0.228 0.000 0.952 149 R CB -1.076 29.125 30.300 -0.164 0.000 0.854 149 R HN 0.549 nan 8.270 nan 0.000 0.436 150 A N 0.697 123.413 122.820 -0.172 0.000 1.883 150 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 150 A C 2.177 179.704 177.584 -0.096 0.000 1.186 150 A CA 1.731 53.688 52.037 -0.133 0.000 0.624 150 A CB -0.592 18.317 19.000 -0.153 0.000 0.822 150 A HN 0.429 nan 8.150 nan 0.000 0.444 151 Q N -0.934 118.819 119.800 -0.079 0.000 2.084 151 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 151 Q C 2.232 178.418 176.000 0.310 0.000 0.978 151 Q CA 1.485 57.355 55.803 0.111 0.000 0.844 151 Q CB -0.318 28.474 28.738 0.090 0.000 0.898 151 Q HN 0.658 nan 8.270 nan 0.000 0.426 152 A N 0.702 123.629 122.820 0.177 0.000 1.969 152 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 152 A C 1.883 179.556 177.584 0.150 0.000 1.169 152 A CA 1.202 53.431 52.037 0.319 0.000 0.635 152 A CB -0.206 18.909 19.000 0.192 0.000 0.810 152 A HN 0.160 nan 8.150 nan 0.000 0.445 153 K N 0.170 120.590 120.400 0.034 0.000 2.007 153 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 153 K C 1.925 178.476 176.600 -0.082 0.000 1.047 153 K CA 1.432 57.704 56.287 -0.026 0.000 0.937 153 K CB -0.606 31.860 32.500 -0.056 0.000 0.718 153 K HN 0.549 nan 8.250 nan 0.000 0.438 154 K N 0.151 120.451 120.400 -0.166 0.000 2.189 154 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 154 K C 0.974 177.231 176.600 -0.571 0.000 1.046 154 K CA 1.444 57.483 56.287 -0.414 0.000 0.928 154 K CB -0.047 32.087 32.500 -0.611 0.000 0.720 154 K HN 0.049 nan 8.250 nan 0.000 0.458 155 F N -0.200 119.738 119.950 -0.019 0.000 2.654 155 F HA 0.339 4.866 4.527 -0.000 0.000 0.303 155 F C 0.476 176.179 175.800 -0.162 0.000 1.099 155 F CA -0.563 57.383 58.000 -0.090 0.000 1.270 155 F CB 0.388 39.305 39.000 -0.138 0.000 1.024 155 F HN -0.099 nan 8.300 nan 0.000 0.548 156 A N 0.973 123.791 122.820 -0.003 0.000 2.388 156 A HA 0.477 4.797 4.320 -0.000 0.000 0.257 156 A C -2.145 175.427 177.584 -0.019 0.000 1.095 156 A CA -1.271 50.750 52.037 -0.027 0.000 0.791 156 A CB -0.362 18.629 19.000 -0.016 0.000 1.029 156 A HN -0.001 nan 8.150 nan 0.000 0.489 157 P HA 0.219 nan 4.420 nan 0.000 0.262 157 P C -0.267 177.031 177.300 -0.004 0.000 1.182 157 P CA 0.746 63.842 63.100 -0.007 0.000 0.761 157 P CB 0.650 32.348 31.700 -0.004 0.000 0.795 158 S N 0.000 115.698 115.700 -0.003 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 158 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517