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 1ji5_1_D DATA FIRST_RESID 4 DATA SEQUENCE QVIEVLNKQV ADWSVLFTKL HNFHWYVKGP QFFTLHEKFE ELYTESATHI DATA SEQUENCE DEIAERILAI GGKPVATMKE YLEISSIQEA AYGETAEGMV EAIMKDYEMM DATA SEQUENCE LVELKKGMEI AQNSDDEMTS DLLLGIYTEL EKHAWMLRAF LN 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.011 176.000 0.019 0.000 1.003 4 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 5 V N 1.008 120.934 119.914 0.020 0.000 2.591 5 V HA -0.104 4.015 4.120 -0.002 0.000 0.249 5 V C 2.183 178.294 176.094 0.029 0.000 1.053 5 V CA 1.501 63.816 62.300 0.024 0.000 1.068 5 V CB -0.397 31.440 31.823 0.022 0.000 0.689 5 V HN 0.663 nan 8.190 nan 0.000 0.462 6 I N 0.218 120.805 120.570 0.027 0.000 2.315 6 I HA -0.246 3.923 4.170 -0.002 0.000 0.251 6 I C 2.595 178.734 176.117 0.037 0.000 1.125 6 I CA 1.395 62.714 61.300 0.032 0.000 1.392 6 I CB -0.259 37.757 38.000 0.027 0.000 1.065 6 I HN 0.314 nan 8.210 nan 0.000 0.424 7 E N 0.544 120.763 120.200 0.032 0.000 2.107 7 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 7 E C 2.215 178.837 176.600 0.037 0.000 0.982 7 E CA 0.807 57.227 56.400 0.033 0.000 0.809 7 E CB -0.149 29.566 29.700 0.026 0.000 0.756 7 E HN 0.243 nan 8.360 nan 0.000 0.459 8 V N 0.569 120.505 119.914 0.036 0.000 2.261 8 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 8 V C 2.240 178.365 176.094 0.052 0.000 1.047 8 V CA 1.347 63.670 62.300 0.039 0.000 1.015 8 V CB -0.514 31.332 31.823 0.038 0.000 0.642 8 V HN 0.226 nan 8.190 nan 0.000 0.446 9 L N 0.512 121.770 121.223 0.058 0.000 2.012 9 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 9 L C 2.263 179.186 176.870 0.088 0.000 1.073 9 L CA 1.763 56.648 54.840 0.075 0.000 0.748 9 L CB -1.451 40.647 42.059 0.066 0.000 0.891 9 L HN 0.363 nan 8.230 nan 0.000 0.431 10 N N -0.523 118.224 118.700 0.078 0.000 2.289 10 N HA -0.202 4.537 4.740 -0.002 0.000 0.184 10 N C 1.859 177.430 175.510 0.102 0.000 1.016 10 N CA 0.822 53.931 53.050 0.097 0.000 0.872 10 N CB -0.007 38.529 38.487 0.082 0.000 0.973 10 N HN 0.418 nan 8.380 nan 0.000 0.433 11 K N 0.719 121.160 120.400 0.069 0.000 2.167 11 K HA -0.033 4.286 4.320 -0.002 0.000 0.203 11 K C 1.708 178.321 176.600 0.021 0.000 1.052 11 K CA 0.626 56.940 56.287 0.044 0.000 0.956 11 K CB 0.256 32.768 32.500 0.020 0.000 0.735 11 K HN 0.036 nan 8.250 nan 0.000 0.451 12 Q N 0.559 120.390 119.800 0.052 0.000 2.050 12 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 12 Q C 2.221 178.315 176.000 0.158 0.000 0.980 12 Q CA 1.373 57.227 55.803 0.084 0.000 0.840 12 Q CB -0.355 28.500 28.738 0.195 0.000 0.898 12 Q HN 0.166 nan 8.270 nan 0.000 0.424 13 V N 1.296 121.303 119.914 0.156 0.000 2.252 13 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 13 V C 2.457 178.501 176.094 -0.085 0.000 1.056 13 V CA 2.073 64.440 62.300 0.112 0.000 1.022 13 V CB -1.280 30.633 31.823 0.149 0.000 0.641 13 V HN 0.371 nan 8.190 nan 0.000 0.445 14 A N -0.105 122.696 122.820 -0.032 0.000 1.865 14 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 14 A C 2.035 179.513 177.584 -0.177 0.000 1.191 14 A CA 2.174 54.141 52.037 -0.117 0.000 0.623 14 A CB -0.776 18.319 19.000 0.158 0.000 0.826 14 A HN 0.569 nan 8.150 nan 0.000 0.444 15 D N -1.109 119.206 120.400 -0.141 0.000 2.092 15 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 15 D C 1.786 177.935 176.300 -0.251 0.000 0.994 15 D CA 1.363 55.219 54.000 -0.239 0.000 0.828 15 D CB -0.529 40.051 40.800 -0.368 0.000 0.963 15 D HN 0.750 nan 8.370 nan 0.000 0.450 16 W N 1.439 122.693 121.300 -0.077 0.000 2.342 16 W HA -0.150 4.511 4.660 0.001 0.000 0.297 16 W C 2.880 179.357 176.519 -0.069 0.000 1.213 16 W CA 0.923 58.248 57.345 -0.033 0.000 1.251 16 W CB -0.297 29.164 29.460 0.001 0.000 1.136 16 W HN -0.115 nan 8.180 nan 0.000 0.526 17 S N 0.146 115.821 115.700 -0.042 0.000 2.382 17 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 17 S C 1.798 176.371 174.600 -0.045 0.000 1.027 17 S CA 1.505 59.582 58.200 -0.204 0.000 0.991 17 S CB -0.682 62.028 63.200 -0.817 0.000 0.823 17 S HN 0.059 nan 8.310 nan 0.000 0.469 18 V N 2.048 121.915 119.914 -0.078 0.000 2.307 18 V HA -0.110 4.009 4.120 -0.002 0.000 0.245 18 V C 2.293 178.368 176.094 -0.031 0.000 1.045 18 V CA 1.136 63.408 62.300 -0.047 0.000 1.024 18 V CB -0.726 31.052 31.823 -0.076 0.000 0.651 18 V HN 0.341 nan 8.190 nan 0.000 0.449 19 L N -0.539 120.676 121.223 -0.013 0.000 2.013 19 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 19 L C 2.302 179.221 176.870 0.082 0.000 1.073 19 L CA 2.143 56.990 54.840 0.010 0.000 0.753 19 L CB -1.528 40.612 42.059 0.135 0.000 0.890 19 L HN 0.409 nan 8.230 nan 0.000 0.432 20 F N 0.631 120.612 119.950 0.051 0.000 2.063 20 F HA -0.350 4.175 4.527 -0.003 0.000 0.298 20 F C 2.437 178.205 175.800 -0.053 0.000 1.109 20 F CA 2.493 60.523 58.000 0.051 0.000 1.212 20 F CB -0.292 38.713 39.000 0.008 0.000 0.973 20 F HN 0.102 nan 8.300 nan 0.000 0.480 21 T N -0.034 114.502 114.554 -0.029 0.000 2.770 21 T HA -0.197 4.152 4.350 -0.002 0.000 0.263 21 T C 1.930 176.442 174.700 -0.313 0.000 1.039 21 T CA 1.482 63.444 62.100 -0.229 0.000 1.142 21 T CB -0.352 68.479 68.868 -0.061 0.000 0.868 21 T HN 0.218 nan 8.240 nan 0.000 0.435 22 K N 0.731 120.947 120.400 -0.307 0.000 2.103 22 K HA -0.020 4.299 4.320 -0.002 0.000 0.207 22 K C 2.129 178.249 176.600 -0.799 0.000 1.048 22 K CA 1.056 57.021 56.287 -0.536 0.000 0.930 22 K CB -0.282 31.907 32.500 -0.519 0.000 0.716 22 K HN 0.286 nan 8.250 nan 0.000 0.444 23 L N -0.454 120.442 121.223 -0.545 0.000 2.156 23 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 23 L C 2.092 178.702 176.870 -0.433 0.000 1.095 23 L CA 0.995 55.556 54.840 -0.465 0.000 0.770 23 L CB -0.334 41.652 42.059 -0.122 0.000 0.914 23 L HN 0.263 nan 8.230 nan 0.000 0.439 24 H N -0.766 117.842 119.070 -0.770 0.000 2.357 24 H HA -0.140 4.415 4.556 -0.002 0.000 0.301 24 H C 2.217 176.877 175.328 -1.115 0.000 1.082 24 H CA 1.560 56.864 56.048 -1.240 0.000 1.342 24 H CB -0.064 28.694 29.762 -1.673 0.000 1.389 24 H HN 0.231 nan 8.280 nan 0.000 0.511 25 N N 0.364 118.774 118.700 -0.484 0.000 2.018 25 N HA -0.188 4.551 4.740 -0.002 0.000 0.196 25 N C 1.521 177.152 175.510 0.201 0.000 1.043 25 N CA 1.469 54.527 53.050 0.014 0.000 0.856 25 N CB -0.251 38.212 38.487 -0.041 0.000 1.042 25 N HN 0.164 nan 8.380 nan 0.000 0.423 26 F N 1.056 120.815 119.950 -0.318 0.000 2.171 26 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 26 F C 2.576 178.217 175.800 -0.265 0.000 1.090 26 F CA 0.938 58.644 58.000 -0.489 0.000 1.293 26 F CB -1.624 36.601 39.000 -1.291 0.000 1.013 26 F HN 0.341 nan 8.300 nan 0.000 0.486 27 H N -0.886 118.091 119.070 -0.156 0.000 2.352 27 H HA -0.205 4.350 4.556 -0.002 0.000 0.299 27 H C 1.968 177.435 175.328 0.231 0.000 1.097 27 H CA 2.385 58.444 56.048 0.018 0.000 1.311 27 H CB -0.357 29.247 29.762 -0.263 0.000 1.377 27 H HN 0.079 nan 8.280 nan 0.000 0.504 28 W N -0.591 120.753 121.300 0.073 0.000 2.453 28 W HA -0.028 4.631 4.660 -0.003 0.000 0.289 28 W C 1.457 177.895 176.519 -0.134 0.000 1.215 28 W CA 0.536 57.816 57.345 -0.108 0.000 1.297 28 W CB -1.093 28.226 29.460 -0.236 0.000 1.113 28 W HN 0.289 nan 8.180 nan 0.000 0.551 29 Y N -0.425 120.076 120.300 0.336 0.000 2.482 29 Y HA 0.165 4.714 4.550 -0.001 0.000 0.270 29 Y C 1.258 177.263 175.900 0.174 0.000 1.152 29 Y CA -0.427 57.809 58.100 0.226 0.000 1.292 29 Y CB -0.758 37.814 38.460 0.187 0.000 1.070 29 Y HN -0.436 nan 8.280 nan 0.000 0.528 30 V N 2.087 122.199 119.914 0.330 0.000 2.901 30 V HA 0.064 4.183 4.120 -0.002 0.000 0.307 30 V C -0.167 176.135 176.094 0.347 0.000 1.084 30 V CA 0.081 62.559 62.300 0.298 0.000 1.184 30 V CB 0.604 32.648 31.823 0.369 0.000 0.941 30 V HN 0.315 nan 8.190 nan 0.000 0.493 31 K N 3.552 124.102 120.400 0.249 0.000 2.555 31 K HA 0.782 5.101 4.320 -0.002 0.000 0.279 31 K C -0.250 176.429 176.600 0.132 0.000 0.986 31 K CA -0.296 56.091 56.287 0.168 0.000 0.880 31 K CB 2.127 34.667 32.500 0.067 0.000 1.474 31 K HN 1.274 nan 8.250 nan 0.000 0.433 32 G N 0.684 109.524 108.800 0.066 0.000 2.434 32 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.671 32 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.671 32 G C -2.396 172.559 174.900 0.092 0.000 1.280 32 G CA -0.718 44.422 45.100 0.067 0.000 0.975 32 G HN 0.421 nan 8.290 nan 0.000 0.510 33 P HA 0.054 nan 4.420 nan 0.000 0.242 33 P C 0.656 178.055 177.300 0.165 0.000 1.197 33 P CA 0.989 64.160 63.100 0.118 0.000 0.765 33 P CB 0.356 32.108 31.700 0.086 0.000 0.936 34 Q N -1.793 118.110 119.800 0.173 0.000 2.219 34 Q HA 0.121 4.460 4.340 -0.002 0.000 0.209 34 Q C 1.330 177.417 176.000 0.144 0.000 0.854 34 Q CA -0.479 55.434 55.803 0.184 0.000 0.960 34 Q CB -0.441 28.443 28.738 0.244 0.000 1.116 34 Q HN 0.208 nan 8.270 nan 0.000 0.500 35 F N 1.431 121.374 119.950 -0.013 0.000 2.008 35 F HA -0.337 4.190 4.527 -0.001 0.000 0.297 35 F C 1.569 177.325 175.800 -0.074 0.000 1.156 35 F CA 1.782 59.706 58.000 -0.126 0.000 1.191 35 F CB -0.508 38.262 39.000 -0.384 0.000 0.955 35 F HN -0.005 nan 8.300 nan 0.000 0.497 36 F N 0.814 120.757 119.950 -0.012 0.000 2.063 36 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 36 F C 3.033 178.753 175.800 -0.134 0.000 1.109 36 F CA 2.298 60.231 58.000 -0.111 0.000 1.212 36 F CB -1.741 37.314 39.000 0.092 0.000 0.973 36 F HN 0.264 nan 8.300 nan 0.000 0.480 37 T N -0.884 113.732 114.554 0.104 0.000 2.821 37 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 37 T C 1.989 176.563 174.700 -0.210 0.000 1.046 37 T CA 1.171 63.248 62.100 -0.038 0.000 1.139 37 T CB -0.310 68.544 68.868 -0.024 0.000 0.871 37 T HN 0.053 nan 8.240 nan 0.000 0.454 38 L N 0.668 121.736 121.223 -0.258 0.000 2.179 38 L HA 0.132 4.471 4.340 -0.002 0.000 0.208 38 L C 2.464 179.086 176.870 -0.413 0.000 1.096 38 L CA 1.751 56.293 54.840 -0.497 0.000 0.779 38 L CB -1.725 40.106 42.059 -0.380 0.000 0.922 38 L HN 0.523 nan 8.230 nan 0.000 0.443 39 H N 0.389 119.232 119.070 -0.378 0.000 2.352 39 H HA -0.210 4.345 4.556 -0.002 0.000 0.299 39 H C 2.249 177.554 175.328 -0.038 0.000 1.097 39 H CA 2.337 58.218 56.048 -0.278 0.000 1.311 39 H CB 0.232 29.491 29.762 -0.838 0.000 1.377 39 H HN 0.412 nan 8.280 nan 0.000 0.504 40 E N -0.217 119.897 120.200 -0.144 0.000 2.015 40 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 40 E C 2.192 178.614 176.600 -0.296 0.000 0.991 40 E CA 1.093 57.376 56.400 -0.195 0.000 0.802 40 E CB -0.048 29.586 29.700 -0.109 0.000 0.759 40 E HN 0.221 nan 8.360 nan 0.000 0.447 41 K N 0.146 120.331 120.400 -0.358 0.000 2.059 41 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 41 K C 1.781 178.149 176.600 -0.386 0.000 1.050 41 K CA 1.820 57.858 56.287 -0.415 0.000 0.927 41 K CB -0.572 31.588 32.500 -0.567 0.000 0.714 41 K HN 0.135 nan 8.250 nan 0.000 0.447 42 F N 1.028 120.825 119.950 -0.255 0.000 2.161 42 F HA -0.110 4.416 4.527 -0.002 0.000 0.300 42 F C 2.358 177.789 175.800 -0.616 0.000 1.089 42 F CA 1.669 59.504 58.000 -0.274 0.000 1.282 42 F CB -0.860 38.083 39.000 -0.094 0.000 1.010 42 F HN 0.327 nan 8.300 nan 0.000 0.485 43 E N 0.488 120.246 120.200 -0.737 0.000 2.110 43 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 43 E C 2.213 178.085 176.600 -1.213 0.000 0.988 43 E CA 1.350 56.747 56.400 -1.671 0.000 0.804 43 E CB -0.224 28.766 29.700 -1.184 0.000 0.745 43 E HN 0.574 nan 8.360 nan 0.000 0.458 44 E N -0.113 119.712 120.200 -0.625 0.000 2.077 44 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 44 E C 1.958 178.369 176.600 -0.314 0.000 0.989 44 E CA 0.972 57.142 56.400 -0.384 0.000 0.800 44 E CB 0.004 29.555 29.700 -0.249 0.000 0.746 44 E HN 0.248 nan 8.360 nan 0.000 0.452 45 L N 0.921 121.977 121.223 -0.279 0.000 2.056 45 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 45 L C 2.479 179.338 176.870 -0.019 0.000 1.078 45 L CA 1.712 56.488 54.840 -0.106 0.000 0.749 45 L CB -1.489 40.569 42.059 -0.001 0.000 0.901 45 L HN 0.443 nan 8.230 nan 0.000 0.433 46 Y N -2.575 117.659 120.300 -0.110 0.000 2.439 46 Y HA 0.008 4.557 4.550 -0.001 0.000 0.292 46 Y C 2.209 178.110 175.900 0.001 0.000 1.130 46 Y CA 0.818 58.861 58.100 -0.095 0.000 1.254 46 Y CB -1.970 36.241 38.460 -0.414 0.000 1.000 46 Y HN -0.025 nan 8.280 nan 0.000 0.554 47 T N 0.690 115.206 114.554 -0.062 0.000 2.737 47 T HA -0.141 4.208 4.350 -0.002 0.000 0.265 47 T C 1.557 176.237 174.700 -0.032 0.000 1.038 47 T CA 1.749 63.858 62.100 0.015 0.000 1.144 47 T CB -0.174 68.599 68.868 -0.160 0.000 0.866 47 T HN 0.495 nan 8.240 nan 0.000 0.434 48 E N 1.202 121.335 120.200 -0.112 0.000 2.077 48 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 48 E C 2.597 178.965 176.600 -0.386 0.000 0.989 48 E CA 1.464 57.711 56.400 -0.254 0.000 0.800 48 E CB -0.170 29.441 29.700 -0.148 0.000 0.746 48 E HN 0.553 nan 8.360 nan 0.000 0.452 49 S N 1.196 116.861 115.700 -0.058 0.000 2.359 49 S HA -0.210 4.259 4.470 -0.002 0.000 0.224 49 S C 2.290 176.875 174.600 -0.026 0.000 1.035 49 S CA 1.260 59.489 58.200 0.049 0.000 1.018 49 S CB -0.360 63.140 63.200 0.500 0.000 0.876 49 S HN 0.285 nan 8.310 nan 0.000 0.448 50 A N 1.417 124.308 122.820 0.118 0.000 1.940 50 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 50 A C 2.440 179.942 177.584 -0.137 0.000 1.176 50 A CA 2.239 54.282 52.037 0.009 0.000 0.631 50 A CB -1.764 17.313 19.000 0.129 0.000 0.814 50 A HN 0.631 nan 8.150 nan 0.000 0.446 51 T N -0.670 113.737 114.554 -0.244 0.000 2.674 51 T HA -0.145 4.204 4.350 -0.002 0.000 0.265 51 T C 1.829 176.321 174.700 -0.348 0.000 1.039 51 T CA 1.574 63.485 62.100 -0.315 0.000 1.150 51 T CB -0.503 68.108 68.868 -0.428 0.000 0.864 51 T HN 0.639 nan 8.240 nan 0.000 0.427 52 H N 1.032 119.860 119.070 -0.404 0.000 2.319 52 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 52 H C 2.424 177.569 175.328 -0.306 0.000 1.092 52 H CA 1.181 56.912 56.048 -0.529 0.000 1.302 52 H CB -0.780 28.194 29.762 -1.313 0.000 1.373 52 H HN 0.351 nan 8.280 nan 0.000 0.497 53 I N 0.581 121.082 120.570 -0.114 0.000 2.185 53 I HA -0.305 3.864 4.170 -0.002 0.000 0.246 53 I C 2.315 178.414 176.117 -0.029 0.000 1.088 53 I CA 1.915 63.199 61.300 -0.027 0.000 1.347 53 I CB -0.264 37.694 38.000 -0.070 0.000 1.041 53 I HN 0.164 nan 8.210 nan 0.000 0.415 54 D N 0.355 120.717 120.400 -0.063 0.000 2.137 54 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 54 D C 2.096 178.379 176.300 -0.028 0.000 0.970 54 D CA 1.019 54.993 54.000 -0.043 0.000 0.837 54 D CB 0.130 40.895 40.800 -0.058 0.000 0.981 54 D HN 0.318 nan 8.370 nan 0.000 0.475 55 E N 0.092 120.268 120.200 -0.041 0.000 2.031 55 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 55 E C 2.370 178.975 176.600 0.008 0.000 0.994 55 E CA 0.852 57.239 56.400 -0.020 0.000 0.800 55 E CB -0.107 29.578 29.700 -0.025 0.000 0.752 55 E HN 0.377 nan 8.360 nan 0.000 0.447 56 I N 1.581 122.165 120.570 0.023 0.000 2.127 56 I HA -0.323 3.846 4.170 -0.002 0.000 0.241 56 I C 2.700 178.846 176.117 0.049 0.000 1.075 56 I CA 1.172 62.503 61.300 0.052 0.000 1.334 56 I CB -0.533 37.522 38.000 0.093 0.000 1.040 56 I HN 0.095 nan 8.210 nan 0.000 0.405 57 A N 0.649 123.497 122.820 0.048 0.000 1.873 57 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 57 A C 2.191 179.794 177.584 0.032 0.000 1.193 57 A CA 2.036 54.102 52.037 0.048 0.000 0.629 57 A CB -0.761 18.267 19.000 0.046 0.000 0.826 57 A HN 0.517 nan 8.150 nan 0.000 0.447 58 E N -1.214 118.997 120.200 0.019 0.000 2.338 58 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 58 E C 2.135 178.744 176.600 0.015 0.000 1.007 58 E CA 0.891 57.299 56.400 0.012 0.000 0.849 58 E CB -0.080 29.621 29.700 0.002 0.000 0.774 58 E HN 0.473 nan 8.360 nan 0.000 0.506 59 R N 2.097 122.609 120.500 0.021 0.000 2.055 59 R HA -0.071 4.268 4.340 -0.002 0.000 0.226 59 R C 2.321 178.636 176.300 0.024 0.000 1.135 59 R CA 1.213 57.326 56.100 0.022 0.000 0.959 59 R CB -0.798 29.519 30.300 0.028 0.000 0.854 59 R HN 0.325 nan 8.270 nan 0.000 0.431 60 I N -0.879 119.709 120.570 0.031 0.000 2.361 60 I HA -0.135 4.034 4.170 -0.002 0.000 0.251 60 I C 1.541 177.672 176.117 0.024 0.000 1.133 60 I CA 1.329 62.647 61.300 0.030 0.000 1.413 60 I CB -0.267 37.757 38.000 0.039 0.000 1.073 60 I HN 0.149 nan 8.210 nan 0.000 0.424 61 L N 1.930 123.166 121.223 0.022 0.000 2.141 61 L HA 0.007 4.346 4.340 -0.002 0.000 0.209 61 L C 2.596 179.473 176.870 0.013 0.000 1.094 61 L CA 1.950 56.800 54.840 0.017 0.000 0.763 61 L CB -0.891 41.177 42.059 0.015 0.000 0.908 61 L HN 0.397 nan 8.230 nan 0.000 0.437 62 A N -0.658 122.169 122.820 0.013 0.000 2.123 62 A HA 0.068 4.387 4.320 -0.002 0.000 0.214 62 A C 1.748 179.338 177.584 0.010 0.000 1.152 62 A CA 0.952 52.995 52.037 0.010 0.000 0.728 62 A CB -0.665 18.340 19.000 0.009 0.000 0.814 62 A HN 0.530 nan 8.150 nan 0.000 0.464 63 I N -5.055 115.523 120.570 0.013 0.000 3.856 63 I HA 0.539 4.708 4.170 -0.002 0.000 0.333 63 I C 0.936 177.060 176.117 0.012 0.000 1.525 63 I CA 0.288 61.596 61.300 0.012 0.000 1.173 63 I CB -0.216 37.793 38.000 0.015 0.000 1.175 63 I HN 0.224 nan 8.210 nan 0.000 0.424 64 G N 1.013 109.819 108.800 0.011 0.000 2.168 64 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.263 64 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.263 64 G C 0.528 175.434 174.900 0.011 0.000 0.977 64 G CA -0.012 45.094 45.100 0.010 0.000 0.659 64 G HN 0.863 nan 8.290 nan 0.000 0.533 65 G N -0.961 107.848 108.800 0.015 0.000 2.547 65 G HA2 0.611 4.570 3.960 -0.002 0.000 0.291 65 G HA3 0.611 4.570 3.960 -0.002 0.000 0.291 65 G C -0.467 174.443 174.900 0.017 0.000 1.211 65 G CA -0.577 44.533 45.100 0.017 0.000 0.950 65 G HN 0.280 nan 8.290 nan 0.000 0.504 66 K N 1.746 122.156 120.400 0.018 0.000 2.507 66 K HA 0.381 4.700 4.320 -0.002 0.000 0.253 66 K C -2.346 174.268 176.600 0.024 0.000 0.969 66 K CA -1.733 54.563 56.287 0.016 0.000 0.908 66 K CB 2.008 34.513 32.500 0.008 0.000 1.127 66 K HN 0.258 nan 8.250 nan 0.000 0.437 67 P HA -0.007 nan 4.420 nan 0.000 0.267 67 P C -0.033 177.295 177.300 0.047 0.000 1.205 67 P CA -0.509 62.623 63.100 0.054 0.000 0.765 67 P CB 0.678 32.415 31.700 0.061 0.000 0.828 68 V N 0.409 120.364 119.914 0.069 0.000 2.673 68 V HA 0.393 4.512 4.120 -0.002 0.000 0.303 68 V C 0.829 176.905 176.094 -0.030 0.000 1.046 68 V CA 0.102 62.406 62.300 0.006 0.000 1.126 68 V CB -0.206 31.644 31.823 0.046 0.000 0.934 68 V HN 0.724 nan 8.190 nan 0.000 0.487 69 A N 3.395 126.106 122.820 -0.183 0.000 3.045 69 A HA 0.674 4.993 4.320 -0.002 0.000 0.244 69 A C 0.299 177.707 177.584 -0.293 0.000 0.917 69 A CA 0.252 52.184 52.037 -0.175 0.000 1.075 69 A CB 0.086 19.064 19.000 -0.036 0.000 1.202 69 A HN 1.546 nan 8.150 nan 0.000 0.486 70 T N -3.504 110.684 114.554 -0.611 0.000 2.956 70 T HA 0.499 4.848 4.350 -0.002 0.000 0.312 70 T C 0.904 175.242 174.700 -0.603 0.000 1.151 70 T CA -0.574 61.279 62.100 -0.411 0.000 1.024 70 T CB 1.089 69.814 68.868 -0.239 0.000 1.140 70 T HN 0.078 nan 8.240 nan 0.000 0.473 71 M N 1.271 120.754 119.600 -0.194 0.000 2.213 71 M HA -0.023 4.456 4.480 -0.002 0.000 0.263 71 M C 2.468 178.758 176.300 -0.016 0.000 1.062 71 M CA 1.463 56.791 55.300 0.047 0.000 1.105 71 M CB -0.366 32.303 32.600 0.115 0.000 1.385 71 M HN 0.808 nan 8.290 nan 0.000 0.417 72 K N 1.212 121.565 120.400 -0.078 0.000 2.020 72 K HA -0.227 4.092 4.320 -0.002 0.000 0.212 72 K C 1.612 178.176 176.600 -0.060 0.000 1.050 72 K CA 2.003 58.259 56.287 -0.051 0.000 0.929 72 K CB -0.099 32.366 32.500 -0.058 0.000 0.714 72 K HN 0.413 nan 8.250 nan 0.000 0.443 73 E N -0.397 119.714 120.200 -0.148 0.000 2.051 73 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 73 E C 2.105 178.697 176.600 -0.014 0.000 0.991 73 E CA 1.621 57.952 56.400 -0.115 0.000 0.799 73 E CB -0.323 29.264 29.700 -0.188 0.000 0.748 73 E HN 0.457 nan 8.360 nan 0.000 0.449 74 Y N 0.468 120.772 120.300 0.005 0.000 2.069 74 Y HA -0.291 4.258 4.550 -0.002 0.000 0.278 74 Y C 2.417 178.317 175.900 0.001 0.000 1.175 74 Y CA 0.210 58.314 58.100 0.006 0.000 1.134 74 Y CB -0.147 38.318 38.460 0.009 0.000 0.965 74 Y HN 0.085 nan 8.280 nan 0.000 0.498 75 L N 0.514 121.837 121.223 0.167 0.000 2.046 75 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 75 L C 2.277 179.181 176.870 0.057 0.000 1.077 75 L CA 1.913 56.807 54.840 0.091 0.000 0.747 75 L CB -1.060 41.039 42.059 0.067 0.000 0.896 75 L HN 0.422 nan 8.230 nan 0.000 0.432 76 E N -1.254 118.973 120.200 0.045 0.000 2.511 76 E HA -0.112 4.237 4.350 -0.002 0.000 0.196 76 E C 1.953 178.572 176.600 0.032 0.000 1.066 76 E CA 0.809 57.226 56.400 0.029 0.000 0.871 76 E CB -0.132 29.577 29.700 0.014 0.000 0.863 76 E HN 0.642 nan 8.360 nan 0.000 0.520 77 I N -0.642 119.960 120.570 0.052 0.000 4.338 77 I HA 0.118 4.287 4.170 -0.002 0.000 0.315 77 I C 0.707 176.847 176.117 0.038 0.000 1.262 77 I CA -0.208 61.120 61.300 0.047 0.000 1.298 77 I CB 0.946 38.983 38.000 0.062 0.000 1.257 77 I HN -0.031 nan 8.210 nan 0.000 0.444 78 S N 1.031 116.758 115.700 0.047 0.000 2.568 78 S HA 0.039 4.508 4.470 -0.002 0.000 0.282 78 S C 1.151 175.743 174.600 -0.014 0.000 1.338 78 S CA 0.462 58.664 58.200 0.004 0.000 1.045 78 S CB 0.677 63.874 63.200 -0.004 0.000 0.873 78 S HN 0.542 nan 8.310 nan 0.000 0.516 79 S N 4.009 119.684 115.700 -0.040 0.000 2.539 79 S HA 0.324 4.793 4.470 -0.002 0.000 0.221 79 S C 0.369 174.937 174.600 -0.054 0.000 0.987 79 S CA -0.566 57.611 58.200 -0.039 0.000 0.929 79 S CB -0.096 63.081 63.200 -0.039 0.000 0.832 79 S HN 0.618 nan 8.310 nan 0.000 0.492 80 I N 2.969 123.495 120.570 -0.074 0.000 2.441 80 I HA 0.277 4.446 4.170 -0.002 0.000 0.287 80 I C 0.274 176.352 176.117 -0.063 0.000 1.049 80 I CA 0.007 61.254 61.300 -0.089 0.000 1.381 80 I CB 0.599 38.521 38.000 -0.131 0.000 1.409 80 I HN 0.290 nan 8.210 nan 0.000 0.523 81 Q N 5.960 125.727 119.800 -0.055 0.000 2.314 81 Q HA 0.202 4.541 4.340 -0.002 0.000 0.257 81 Q C 0.072 176.042 176.000 -0.050 0.000 0.975 81 Q CA -0.281 55.500 55.803 -0.036 0.000 0.933 81 Q CB 1.240 29.966 28.738 -0.019 0.000 1.195 81 Q HN 0.545 nan 8.270 nan 0.000 0.426 82 E N 0.858 121.031 120.200 -0.045 0.000 2.468 82 E HA 0.056 4.405 4.350 -0.002 0.000 0.263 82 E C -0.002 176.560 176.600 -0.063 0.000 1.192 82 E CA -0.073 56.286 56.400 -0.068 0.000 1.016 82 E CB 0.462 30.143 29.700 -0.032 0.000 0.980 82 E HN 0.636 nan 8.360 nan 0.000 0.467 83 A N 0.488 123.239 122.820 -0.116 0.000 2.429 83 A HA 0.296 4.615 4.320 -0.002 0.000 0.242 83 A C 0.580 178.129 177.584 -0.059 0.000 1.088 83 A CA 0.741 52.726 52.037 -0.086 0.000 0.784 83 A CB 0.290 19.176 19.000 -0.191 0.000 1.038 83 A HN 0.661 nan 8.150 nan 0.000 0.501 84 A N -0.633 122.179 122.820 -0.014 0.000 2.551 84 A HA 0.557 4.876 4.320 -0.002 0.000 0.252 84 A C -0.042 177.685 177.584 0.238 0.000 1.199 84 A CA 0.068 52.175 52.037 0.115 0.000 0.972 84 A CB -0.275 18.771 19.000 0.077 0.000 1.153 84 A HN 1.286 nan 8.150 nan 0.000 0.559 85 Y N -2.304 117.966 120.300 -0.049 0.000 2.503 85 Y HA -0.050 4.499 4.550 -0.001 0.000 0.022 85 Y C 1.605 177.426 175.900 -0.131 0.000 1.698 85 Y CA 0.678 58.678 58.100 -0.166 0.000 1.422 85 Y CB -1.227 37.094 38.460 -0.231 0.000 2.067 85 Y HN 1.383 nan 8.280 nan 0.000 0.253 86 G N -0.415 108.392 108.800 0.012 0.000 2.245 86 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.264 86 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.264 86 G C 0.099 174.976 174.900 -0.038 0.000 0.985 86 G CA 0.653 45.748 45.100 -0.008 0.000 0.625 86 G HN 0.725 nan 8.290 nan 0.000 0.536 87 E N 1.157 121.308 120.200 -0.082 0.000 2.458 87 E HA 0.446 4.795 4.350 -0.002 0.000 0.264 87 E C 1.005 177.531 176.600 -0.125 0.000 1.097 87 E CA 0.992 57.307 56.400 -0.142 0.000 0.973 87 E CB 0.365 29.879 29.700 -0.309 0.000 0.963 87 E HN 0.282 nan 8.360 nan 0.000 0.451 88 T N 0.888 115.374 114.554 -0.113 0.000 2.881 88 T HA 0.360 4.709 4.350 -0.002 0.000 0.278 88 T C 1.205 175.863 174.700 -0.069 0.000 0.982 88 T CA -0.178 61.887 62.100 -0.060 0.000 0.989 88 T CB 1.418 70.267 68.868 -0.031 0.000 1.058 88 T HN 0.554 nan 8.240 nan 0.000 0.529 89 A N 1.249 124.077 122.820 0.014 0.000 1.877 89 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 89 A C 2.157 179.802 177.584 0.102 0.000 1.186 89 A CA 1.264 53.351 52.037 0.084 0.000 0.620 89 A CB -0.497 18.584 19.000 0.136 0.000 0.822 89 A HN 0.835 nan 8.150 nan 0.000 0.443 90 E N -0.009 120.242 120.200 0.085 0.000 2.106 90 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 90 E C 2.112 178.736 176.600 0.040 0.000 0.984 90 E CA 1.163 57.620 56.400 0.095 0.000 0.806 90 E CB -1.257 28.466 29.700 0.038 0.000 0.750 90 E HN 0.523 nan 8.360 nan 0.000 0.458 91 G N 1.672 110.456 108.800 -0.025 0.000 2.476 91 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 91 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 91 G C 1.757 176.577 174.900 -0.133 0.000 1.164 91 G CA 1.503 46.560 45.100 -0.072 0.000 0.768 91 G HN 0.154 nan 8.290 nan 0.000 0.560 92 M N -0.105 119.322 119.600 -0.288 0.000 2.086 92 M HA -0.071 4.408 4.480 -0.002 0.000 0.261 92 M C 2.699 179.025 176.300 0.044 0.000 1.067 92 M CA 1.068 56.035 55.300 -0.555 0.000 1.116 92 M CB -0.444 31.575 32.600 -0.968 0.000 1.348 92 M HN 0.106 nan 8.290 nan 0.000 0.407 93 V N 0.311 120.324 119.914 0.165 0.000 2.343 93 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 93 V C 2.227 178.388 176.094 0.111 0.000 1.051 93 V CA 2.263 64.678 62.300 0.191 0.000 1.036 93 V CB -0.847 31.096 31.823 0.199 0.000 0.654 93 V HN 0.525 nan 8.190 nan 0.000 0.451 94 E N 0.194 120.445 120.200 0.084 0.000 2.077 94 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 94 E C 2.230 178.852 176.600 0.037 0.000 0.989 94 E CA 1.362 57.795 56.400 0.054 0.000 0.800 94 E CB -0.267 29.454 29.700 0.036 0.000 0.746 94 E HN 0.564 nan 8.360 nan 0.000 0.452 95 A N 1.832 124.683 122.820 0.051 0.000 1.851 95 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 95 A C 2.257 179.855 177.584 0.023 0.000 1.195 95 A CA 1.851 53.933 52.037 0.075 0.000 0.622 95 A CB -0.841 18.269 19.000 0.185 0.000 0.831 95 A HN 0.567 nan 8.150 nan 0.000 0.444 96 I N -1.705 118.875 120.570 0.016 0.000 2.676 96 I HA -0.107 4.062 4.170 -0.002 0.000 0.259 96 I C 2.063 177.936 176.117 -0.407 0.000 1.194 96 I CA 2.002 63.152 61.300 -0.250 0.000 1.473 96 I CB -1.268 36.535 38.000 -0.329 0.000 1.096 96 I HN 0.477 nan 8.210 nan 0.000 0.443 97 M N 1.470 120.955 119.600 -0.192 0.000 2.086 97 M HA -0.242 4.237 4.480 -0.002 0.000 0.261 97 M C 2.233 178.514 176.300 -0.031 0.000 1.067 97 M CA 1.939 57.181 55.300 -0.098 0.000 1.116 97 M CB -0.084 32.523 32.600 0.011 0.000 1.348 97 M HN 0.143 nan 8.290 nan 0.000 0.407 98 K N 0.292 120.676 120.400 -0.028 0.000 2.057 98 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 98 K C 1.558 178.146 176.600 -0.020 0.000 1.049 98 K CA 1.744 58.027 56.287 -0.006 0.000 0.931 98 K CB -0.171 32.326 32.500 -0.004 0.000 0.714 98 K HN 0.375 nan 8.250 nan 0.000 0.440 99 D N -0.039 120.319 120.400 -0.070 0.000 2.123 99 D HA -0.178 4.461 4.640 -0.002 0.000 0.196 99 D C 1.792 178.100 176.300 0.012 0.000 0.992 99 D CA 1.313 55.265 54.000 -0.079 0.000 0.833 99 D CB -0.249 40.457 40.800 -0.157 0.000 0.954 99 D HN 0.345 nan 8.370 nan 0.000 0.455 100 Y N 1.097 121.350 120.300 -0.079 0.000 2.145 100 Y HA -0.164 4.385 4.550 -0.002 0.000 0.286 100 Y C 2.556 178.401 175.900 -0.092 0.000 1.145 100 Y CA 0.612 58.663 58.100 -0.081 0.000 1.148 100 Y CB 0.047 38.505 38.460 -0.003 0.000 0.981 100 Y HN 0.036 nan 8.280 nan 0.000 0.507 101 E N 0.160 120.427 120.200 0.112 0.000 2.077 101 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 101 E C 2.046 178.645 176.600 -0.002 0.000 0.989 101 E CA 1.349 57.769 56.400 0.033 0.000 0.800 101 E CB -0.186 29.541 29.700 0.044 0.000 0.746 101 E HN 0.513 nan 8.360 nan 0.000 0.452 102 M N -0.254 119.344 119.600 -0.003 0.000 2.460 102 M HA -0.086 4.393 4.480 -0.002 0.000 0.263 102 M C 2.167 178.443 176.300 -0.039 0.000 1.071 102 M CA 0.984 56.273 55.300 -0.019 0.000 1.096 102 M CB -0.015 32.569 32.600 -0.027 0.000 1.408 102 M HN 0.177 nan 8.290 nan 0.000 0.463 103 M N -0.173 119.392 119.600 -0.059 0.000 2.435 103 M HA -0.026 4.453 4.480 -0.002 0.000 0.265 103 M C 1.846 178.098 176.300 -0.080 0.000 1.104 103 M CA 0.741 55.982 55.300 -0.098 0.000 1.140 103 M CB 0.187 32.683 32.600 -0.174 0.000 1.372 103 M HN 0.269 nan 8.290 nan 0.000 0.456 104 L N -0.295 120.856 121.223 -0.120 0.000 2.042 104 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 104 L C 2.527 179.429 176.870 0.054 0.000 1.076 104 L CA 1.412 56.122 54.840 -0.216 0.000 0.749 104 L CB -1.042 40.787 42.059 -0.384 0.000 0.893 104 L HN 0.293 nan 8.230 nan 0.000 0.432 105 V N -2.469 117.472 119.914 0.045 0.000 2.295 105 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 105 V C 2.079 178.217 176.094 0.074 0.000 1.049 105 V CA 1.777 64.125 62.300 0.080 0.000 1.024 105 V CB -0.775 31.075 31.823 0.044 0.000 0.648 105 V HN 0.443 nan 8.190 nan 0.000 0.447 106 E N 0.176 120.397 120.200 0.036 0.000 2.209 106 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 106 E C 2.195 178.830 176.600 0.057 0.000 0.993 106 E CA 1.698 58.115 56.400 0.029 0.000 0.819 106 E CB -0.221 29.474 29.700 -0.008 0.000 0.745 106 E HN 0.657 nan 8.360 nan 0.000 0.477 107 L N 0.710 121.990 121.223 0.096 0.000 2.044 107 L HA -0.175 4.163 4.340 -0.002 0.000 0.205 107 L C 2.392 179.353 176.870 0.152 0.000 1.075 107 L CA 1.158 56.088 54.840 0.150 0.000 0.747 107 L CB -0.231 41.978 42.059 0.251 0.000 0.903 107 L HN -0.003 nan 8.230 nan 0.000 0.435 108 K N 0.258 120.775 120.400 0.194 0.000 2.044 108 K HA -0.235 4.084 4.320 -0.002 0.000 0.210 108 K C 2.107 178.737 176.600 0.051 0.000 1.049 108 K CA 1.555 57.898 56.287 0.093 0.000 0.927 108 K CB -0.212 32.354 32.500 0.111 0.000 0.713 108 K HN 0.267 nan 8.250 nan 0.000 0.443 109 K N 0.114 120.549 120.400 0.058 0.000 2.063 109 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 109 K C 2.370 178.989 176.600 0.033 0.000 1.048 109 K CA 1.436 57.745 56.287 0.037 0.000 0.928 109 K CB -0.380 32.141 32.500 0.034 0.000 0.713 109 K HN 0.320 nan 8.250 nan 0.000 0.442 110 G N 1.199 110.026 108.800 0.044 0.000 2.442 110 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.219 110 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.219 110 G C 1.464 176.383 174.900 0.032 0.000 1.141 110 G CA 0.761 45.886 45.100 0.040 0.000 0.763 110 G HN 0.161 nan 8.290 nan 0.000 0.554 111 M N -0.186 119.430 119.600 0.027 0.000 2.254 111 M HA 0.058 4.537 4.480 -0.002 0.000 0.265 111 M C 2.432 178.733 176.300 0.002 0.000 1.066 111 M CA 0.707 56.013 55.300 0.009 0.000 1.123 111 M CB -0.155 32.437 32.600 -0.013 0.000 1.388 111 M HN 0.080 nan 8.290 nan 0.000 0.425 112 E N 1.105 121.307 120.200 0.003 0.000 2.012 112 E HA -0.224 4.125 4.350 -0.002 0.000 0.197 112 E C 1.953 178.556 176.600 0.005 0.000 1.007 112 E CA 1.339 57.739 56.400 0.001 0.000 0.816 112 E CB -0.581 29.122 29.700 0.005 0.000 0.762 112 E HN 0.447 nan 8.360 nan 0.000 0.451 113 I N 0.652 121.228 120.570 0.010 0.000 2.335 113 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 113 I C 2.008 178.131 176.117 0.011 0.000 1.129 113 I CA 1.773 63.080 61.300 0.011 0.000 1.402 113 I CB -0.810 37.199 38.000 0.014 0.000 1.069 113 I HN -0.043 nan 8.210 nan 0.000 0.424 114 A N 0.839 123.666 122.820 0.012 0.000 1.877 114 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 114 A C 2.226 179.814 177.584 0.007 0.000 1.186 114 A CA 1.830 53.874 52.037 0.012 0.000 0.620 114 A CB -0.767 18.242 19.000 0.015 0.000 0.822 114 A HN 0.655 nan 8.150 nan 0.000 0.443 115 Q N -0.399 119.403 119.800 0.003 0.000 2.084 115 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 115 Q C 1.886 177.886 176.000 0.000 0.000 0.978 115 Q CA 1.650 57.452 55.803 -0.001 0.000 0.844 115 Q CB -0.283 28.451 28.738 -0.006 0.000 0.898 115 Q HN 0.799 nan 8.270 nan 0.000 0.426 116 N N -0.228 118.474 118.700 0.002 0.000 2.309 116 N HA -0.069 4.670 4.740 -0.002 0.000 0.182 116 N C 0.878 176.390 175.510 0.004 0.000 1.018 116 N CA 0.716 53.767 53.050 0.002 0.000 0.876 116 N CB 0.124 38.613 38.487 0.003 0.000 0.972 116 N HN -0.019 nan 8.380 nan 0.000 0.434 117 S N 0.583 116.286 115.700 0.005 0.000 2.660 117 S HA 0.004 4.473 4.470 -0.002 0.000 0.227 117 S C -0.241 174.362 174.600 0.005 0.000 0.948 117 S CA -0.159 58.044 58.200 0.006 0.000 0.948 117 S CB -0.120 63.085 63.200 0.008 0.000 0.779 117 S HN 0.319 nan 8.310 nan 0.000 0.487 118 D N 1.985 122.387 120.400 0.003 0.000 2.737 118 D HA -0.190 4.449 4.640 -0.002 0.000 0.238 118 D C -0.926 175.376 176.300 0.004 0.000 1.157 118 D CA 0.578 54.580 54.000 0.002 0.000 0.694 118 D CB -0.827 39.974 40.800 0.002 0.000 1.021 118 D HN 0.270 nan 8.370 nan 0.000 0.420 119 D N 0.449 120.851 120.400 0.004 0.000 2.735 119 D HA 0.107 4.746 4.640 -0.002 0.000 0.291 119 D C 0.960 177.263 176.300 0.005 0.000 1.205 119 D CA -0.080 53.924 54.000 0.006 0.000 0.777 119 D CB 0.191 40.996 40.800 0.009 0.000 1.234 119 D HN 0.550 nan 8.370 nan 0.000 0.520 120 E N 0.214 120.415 120.200 0.002 0.000 2.418 120 E HA -0.126 4.223 4.350 -0.002 0.000 0.197 120 E C 1.325 177.927 176.600 0.003 0.000 1.026 120 E CA 0.398 56.798 56.400 0.000 0.000 0.862 120 E CB 0.075 29.773 29.700 -0.004 0.000 0.799 120 E HN 0.266 nan 8.360 nan 0.000 0.518 121 M N 1.375 120.978 119.600 0.005 0.000 2.066 121 M HA -0.124 4.355 4.480 -0.002 0.000 0.259 121 M C 2.320 178.627 176.300 0.012 0.000 1.074 121 M CA 2.079 57.383 55.300 0.007 0.000 1.114 121 M CB -0.828 31.777 32.600 0.007 0.000 1.306 121 M HN 0.028 nan 8.290 nan 0.000 0.411 122 T N -0.502 114.061 114.554 0.015 0.000 2.759 122 T HA -0.175 4.174 4.350 -0.002 0.000 0.269 122 T C 2.070 176.784 174.700 0.024 0.000 1.042 122 T CA 1.767 63.880 62.100 0.022 0.000 1.140 122 T CB -0.521 68.362 68.868 0.024 0.000 0.864 122 T HN 0.458 nan 8.240 nan 0.000 0.455 123 S N 0.876 116.586 115.700 0.016 0.000 2.368 123 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 123 S C 1.894 176.500 174.600 0.011 0.000 1.030 123 S CA 1.958 60.165 58.200 0.012 0.000 0.999 123 S CB -0.563 62.637 63.200 0.000 0.000 0.844 123 S HN 0.585 nan 8.310 nan 0.000 0.459 124 D N 0.122 120.527 120.400 0.008 0.000 2.117 124 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 124 D C 1.956 178.268 176.300 0.020 0.000 0.987 124 D CA 1.177 55.181 54.000 0.008 0.000 0.829 124 D CB -0.315 40.488 40.800 0.005 0.000 0.961 124 D HN 0.358 nan 8.370 nan 0.000 0.460 125 L N -0.030 121.208 121.223 0.025 0.000 1.989 125 L HA -0.117 4.222 4.340 -0.002 0.000 0.211 125 L C 1.917 178.816 176.870 0.049 0.000 1.071 125 L CA 1.581 56.441 54.840 0.034 0.000 0.749 125 L CB -0.845 41.234 42.059 0.034 0.000 0.890 125 L HN 0.125 nan 8.230 nan 0.000 0.431 126 L N -0.835 120.420 121.223 0.055 0.000 2.046 126 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 126 L C 2.393 179.323 176.870 0.100 0.000 1.077 126 L CA 1.662 56.549 54.840 0.079 0.000 0.747 126 L CB -1.406 40.700 42.059 0.077 0.000 0.896 126 L HN 0.441 nan 8.230 nan 0.000 0.432 127 L N -0.228 121.032 121.223 0.062 0.000 2.042 127 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 127 L C 2.285 179.214 176.870 0.098 0.000 1.076 127 L CA 2.227 57.098 54.840 0.051 0.000 0.749 127 L CB -1.563 40.492 42.059 -0.006 0.000 0.893 127 L HN 0.215 nan 8.230 nan 0.000 0.432 128 G N 0.184 109.028 108.800 0.073 0.000 2.446 128 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 128 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 128 G C 1.635 176.588 174.900 0.089 0.000 1.168 128 G CA 1.231 46.373 45.100 0.071 0.000 0.771 128 G HN 0.530 nan 8.290 nan 0.000 0.551 129 I N -0.796 119.820 120.570 0.076 0.000 2.208 129 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 129 I C 2.471 178.627 176.117 0.066 0.000 1.097 129 I CA 1.333 62.643 61.300 0.018 0.000 1.363 129 I CB -0.456 37.511 38.000 -0.054 0.000 1.051 129 I HN 0.210 nan 8.210 nan 0.000 0.413 130 Y N 2.019 122.323 120.300 0.007 0.000 2.097 130 Y HA -0.330 4.219 4.550 -0.002 0.000 0.282 130 Y C 2.877 178.786 175.900 0.015 0.000 1.152 130 Y CA 2.508 60.617 58.100 0.014 0.000 1.136 130 Y CB -0.383 38.087 38.460 0.016 0.000 0.975 130 Y HN 0.065 nan 8.280 nan 0.000 0.498 131 T N 0.054 114.778 114.554 0.283 0.000 2.684 131 T HA -0.266 4.083 4.350 -0.002 0.000 0.267 131 T C 1.712 176.455 174.700 0.071 0.000 1.036 131 T CA 1.672 63.878 62.100 0.177 0.000 1.148 131 T CB -0.381 68.554 68.868 0.112 0.000 0.863 131 T HN 0.500 nan 8.240 nan 0.000 0.436 132 E N 0.740 120.964 120.200 0.039 0.000 2.023 132 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 132 E C 2.218 178.790 176.600 -0.047 0.000 1.003 132 E CA 1.131 57.520 56.400 -0.018 0.000 0.809 132 E CB -0.229 29.495 29.700 0.040 0.000 0.755 132 E HN 0.438 nan 8.360 nan 0.000 0.449 133 L N 0.623 121.814 121.223 -0.053 0.000 2.046 133 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 133 L C 2.579 179.449 176.870 -0.001 0.000 1.077 133 L CA 1.292 56.059 54.840 -0.121 0.000 0.747 133 L CB -0.656 41.239 42.059 -0.273 0.000 0.896 133 L HN 0.218 nan 8.230 nan 0.000 0.432 134 E N 0.428 120.608 120.200 -0.032 0.000 2.097 134 E HA -0.285 4.064 4.350 -0.002 0.000 0.196 134 E C 2.189 178.887 176.600 0.164 0.000 1.000 134 E CA 1.403 57.832 56.400 0.049 0.000 0.804 134 E CB -0.040 29.706 29.700 0.076 0.000 0.740 134 E HN 0.384 nan 8.360 nan 0.000 0.454 135 K N 0.051 120.532 120.400 0.135 0.000 2.025 135 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 135 K C 2.185 178.904 176.600 0.199 0.000 1.049 135 K CA 1.142 57.573 56.287 0.241 0.000 0.933 135 K CB -0.017 32.535 32.500 0.086 0.000 0.714 135 K HN 0.161 nan 8.250 nan 0.000 0.438 136 H N 0.193 119.339 119.070 0.127 0.000 2.290 136 H HA -0.128 4.427 4.556 -0.003 0.000 0.298 136 H C 2.064 177.472 175.328 0.134 0.000 1.087 136 H CA 1.638 57.749 56.048 0.105 0.000 1.291 136 H CB -0.533 29.346 29.762 0.194 0.000 1.369 136 H HN 0.376 nan 8.280 nan 0.000 0.492 137 A N 1.205 124.232 122.820 0.346 0.000 1.927 137 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 137 A C 2.433 180.154 177.584 0.228 0.000 1.185 137 A CA 2.027 54.224 52.037 0.267 0.000 0.639 137 A CB -1.301 17.834 19.000 0.225 0.000 0.820 137 A HN 0.663 nan 8.150 nan 0.000 0.451 138 W N 0.464 121.830 121.300 0.110 0.000 2.354 138 W HA -0.193 4.466 4.660 -0.003 0.000 0.315 138 W C 2.086 178.663 176.519 0.097 0.000 1.206 138 W CA 2.000 59.395 57.345 0.084 0.000 1.290 138 W CB -0.696 28.799 29.460 0.058 0.000 1.152 138 W HN 0.304 nan 8.180 nan 0.000 0.489 139 M N -0.004 119.178 119.600 -0.697 0.000 2.132 139 M HA -0.187 4.292 4.480 -0.002 0.000 0.263 139 M C 2.073 178.211 176.300 -0.271 0.000 1.065 139 M CA 1.300 56.111 55.300 -0.815 0.000 1.122 139 M CB -0.996 31.182 32.600 -0.703 0.000 1.365 139 M HN 0.030 nan 8.290 nan 0.000 0.411 140 L N 0.353 121.519 121.223 -0.094 0.000 2.017 140 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 140 L C 2.569 179.499 176.870 0.100 0.000 1.073 140 L CA 1.857 56.703 54.840 0.009 0.000 0.745 140 L CB -1.152 40.933 42.059 0.043 0.000 0.894 140 L HN 0.289 nan 8.230 nan 0.000 0.432 141 R N -0.515 120.037 120.500 0.087 0.000 2.080 141 R HA -0.190 4.149 4.340 -0.002 0.000 0.236 141 R C 2.146 178.512 176.300 0.110 0.000 1.137 141 R CA 1.690 57.859 56.100 0.114 0.000 0.943 141 R CB -0.303 30.085 30.300 0.148 0.000 0.846 141 R HN 0.339 nan 8.270 nan 0.000 0.431 142 A N 0.109 122.981 122.820 0.087 0.000 2.024 142 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 142 A C 1.952 179.588 177.584 0.086 0.000 1.164 142 A CA 1.239 53.331 52.037 0.092 0.000 0.643 142 A CB -0.765 18.272 19.000 0.062 0.000 0.806 142 A HN 0.570 nan 8.150 nan 0.000 0.451 143 F N 0.051 119.961 119.950 -0.067 0.000 2.186 143 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 143 F C 1.638 177.422 175.800 -0.027 0.000 1.090 143 F CA 1.105 59.069 58.000 -0.060 0.000 1.307 143 F CB -0.090 38.860 39.000 -0.083 0.000 1.019 143 F HN 0.116 nan 8.300 nan 0.000 0.489 144 L N 0.245 121.467 121.223 -0.001 0.000 2.042 144 L HA -0.012 4.327 4.340 -0.002 0.000 0.204 144 L C 1.103 177.931 176.870 -0.070 0.000 1.130 144 L CA 0.946 55.740 54.840 -0.078 0.000 0.779 144 L CB -1.826 40.252 42.059 0.032 0.000 0.918 144 L HN 0.035 nan 8.230 nan 0.000 0.450 145 N N 0.000 118.698 118.700 -0.003 0.000 1.763 145 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 145 N CA 0.000 53.054 53.050 0.007 0.000 0.885 145 N CB 0.000 38.513 38.487 0.043 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667