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 1uqr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKRXX XXXXSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKIQLGE DATA SEQUENCE MMNG 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 2 K N 3.701 124.111 120.400 0.016 0.000 2.202 2 K HA 0.442 4.762 4.320 -0.001 0.000 0.264 2 K C -0.715 175.992 176.600 0.178 0.000 1.010 2 K CA -0.221 56.151 56.287 0.141 0.000 0.940 2 K CB 1.303 33.981 32.500 0.298 0.000 0.983 2 K HN 0.621 nan 8.250 nan 0.000 0.475 3 K N 2.490 122.988 120.400 0.164 0.000 2.378 3 K HA 0.449 4.768 4.320 -0.001 0.000 0.252 3 K C -0.940 175.760 176.600 0.167 0.000 0.931 3 K CA -0.563 55.812 56.287 0.147 0.000 0.794 3 K CB 1.105 33.660 32.500 0.092 0.000 1.181 3 K HN 0.484 nan 8.250 nan 0.000 0.425 4 I N 4.133 124.800 120.570 0.163 0.000 2.474 4 I HA 0.327 4.497 4.170 -0.001 0.000 0.294 4 I C -0.936 175.280 176.117 0.165 0.000 1.005 4 I CA -1.260 60.148 61.300 0.180 0.000 1.113 4 I CB 1.840 39.924 38.000 0.139 0.000 1.289 4 I HN 0.455 nan 8.210 nan 0.000 0.436 5 L N 7.174 128.508 121.223 0.185 0.000 2.305 5 L HA 0.561 4.900 4.340 -0.001 0.000 0.284 5 L C -1.242 175.748 176.870 0.200 0.000 1.013 5 L CA -0.508 54.431 54.840 0.165 0.000 0.819 5 L CB 1.523 43.660 42.059 0.130 0.000 1.227 5 L HN 0.507 nan 8.230 nan 0.000 0.417 6 L N 6.285 127.634 121.223 0.211 0.000 2.264 6 L HA 0.597 4.937 4.340 -0.001 0.000 0.289 6 L C -1.427 175.582 176.870 0.232 0.000 1.044 6 L CA 0.078 55.050 54.840 0.220 0.000 0.807 6 L CB 0.842 43.016 42.059 0.191 0.000 1.192 6 L HN 0.626 nan 8.230 nan 0.000 0.425 7 L N 5.655 127.007 121.223 0.216 0.000 2.362 7 L HA 0.584 4.924 4.340 -0.001 0.000 0.275 7 L C -0.520 176.460 176.870 0.183 0.000 0.998 7 L CA -0.559 54.412 54.840 0.218 0.000 0.820 7 L CB 1.751 43.921 42.059 0.185 0.000 1.270 7 L HN 0.630 nan 8.230 nan 0.000 0.415 8 N N 1.330 120.117 118.700 0.146 0.000 2.296 8 N HA 0.455 5.195 4.740 -0.001 0.000 0.294 8 N C -0.212 175.342 175.510 0.073 0.000 1.033 8 N CA -0.254 52.858 53.050 0.102 0.000 0.839 8 N CB 2.801 41.317 38.487 0.047 0.000 1.395 8 N HN 0.760 nan 8.380 nan 0.000 0.479 9 G N 1.229 110.072 108.800 0.071 0.000 2.509 9 G HA2 0.360 4.319 3.960 -0.001 0.000 0.269 9 G HA3 0.360 4.319 3.960 -0.001 0.000 0.269 9 G C -2.495 172.366 174.900 -0.065 0.000 1.416 9 G CA -0.864 44.264 45.100 0.046 0.000 1.052 9 G HN 0.297 nan 8.290 nan 0.000 0.542 10 P HA -0.029 nan 4.420 nan 0.000 0.265 10 P C -0.219 176.987 177.300 -0.156 0.000 1.187 10 P CA 0.430 63.375 63.100 -0.257 0.000 0.766 10 P CB 0.616 31.972 31.700 -0.573 0.000 0.820 11 N N 0.092 118.729 118.700 -0.104 0.000 2.955 11 N HA -0.155 4.585 4.740 -0.001 0.000 0.230 11 N C 0.978 176.465 175.510 -0.038 0.000 0.891 11 N CA 0.664 53.676 53.050 -0.062 0.000 1.002 11 N CB -1.406 37.048 38.487 -0.056 0.000 1.063 11 N HN 0.374 nan 8.380 nan 0.000 0.601 12 L N 1.881 123.083 121.223 -0.035 0.000 2.275 12 L HA -0.083 4.257 4.340 -0.001 0.000 0.215 12 L C 2.062 178.912 176.870 -0.033 0.000 1.119 12 L CA 2.177 57.009 54.840 -0.013 0.000 0.790 12 L CB -1.199 40.864 42.059 0.006 0.000 0.919 12 L HN 0.488 nan 8.230 nan 0.000 0.443 13 N N -1.478 117.193 118.700 -0.049 0.000 2.520 13 N HA -0.184 4.556 4.740 -0.001 0.000 0.185 13 N C 1.477 176.962 175.510 -0.041 0.000 1.068 13 N CA 0.699 53.716 53.050 -0.055 0.000 0.911 13 N CB -0.087 38.364 38.487 -0.061 0.000 0.961 13 N HN 0.119 nan 8.380 nan 0.000 0.446 14 M N 0.439 120.020 119.600 -0.031 0.000 2.561 14 M HA 0.196 4.676 4.480 -0.001 0.000 0.238 14 M C 0.083 176.372 176.300 -0.018 0.000 1.131 14 M CA -0.034 55.253 55.300 -0.023 0.000 1.046 14 M CB -0.587 32.002 32.600 -0.018 0.000 1.532 14 M HN 0.225 nan 8.290 nan 0.000 0.497 15 L N 0.653 121.865 121.223 -0.019 0.000 2.578 15 L HA 0.040 4.380 4.340 -0.001 0.000 0.279 15 L C 1.526 178.384 176.870 -0.021 0.000 1.227 15 L CA 0.640 55.472 54.840 -0.014 0.000 0.900 15 L CB -0.231 41.819 42.059 -0.016 0.000 1.144 15 L HN 0.662 nan 8.230 nan 0.000 0.496 16 G N 2.020 110.811 108.800 -0.015 0.000 2.220 16 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.269 16 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.269 16 G C 1.177 176.067 174.900 -0.016 0.000 0.977 16 G CA 0.395 45.484 45.100 -0.017 0.000 0.634 16 G HN 0.619 nan 8.290 nan 0.000 0.539 17 K N 0.196 120.587 120.400 -0.015 0.000 2.262 17 K HA 0.155 4.475 4.320 -0.001 0.000 0.200 17 K C 1.790 178.384 176.600 -0.010 0.000 1.049 17 K CA 0.308 56.587 56.287 -0.014 0.000 0.979 17 K CB 0.083 32.574 32.500 -0.016 0.000 0.773 17 K HN 0.539 nan 8.250 nan 0.000 0.474 26 Q N 2.804 122.585 119.800 -0.031 0.000 2.300 26 Q HA 0.406 4.745 4.340 -0.001 0.000 0.280 26 Q C 0.225 176.200 176.000 -0.042 0.000 1.033 26 Q CA 0.954 56.731 55.803 -0.043 0.000 0.903 26 Q CB 0.598 29.306 28.738 -0.050 0.000 1.195 26 Q HN 0.594 nan 8.270 nan 0.000 0.386 27 T N 0.185 114.706 114.554 -0.054 0.000 2.937 27 T HA 0.237 4.587 4.350 -0.001 0.000 0.283 27 T C 0.781 175.429 174.700 -0.088 0.000 1.012 27 T CA -0.918 61.146 62.100 -0.059 0.000 0.997 27 T CB 0.718 69.552 68.868 -0.056 0.000 1.136 27 T HN 0.596 nan 8.240 nan 0.000 0.551 28 L N 0.933 122.099 121.223 -0.095 0.000 2.083 28 L HA 0.066 4.406 4.340 -0.001 0.000 0.209 28 L C 2.726 179.481 176.870 -0.192 0.000 1.083 28 L CA 2.224 56.980 54.840 -0.140 0.000 0.752 28 L CB -1.201 40.786 42.059 -0.119 0.000 0.899 28 L HN 0.871 nan 8.230 nan 0.000 0.433 29 S N -0.763 114.842 115.700 -0.158 0.000 2.368 29 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 29 S C 1.707 176.201 174.600 -0.177 0.000 1.030 29 S CA 1.499 59.589 58.200 -0.183 0.000 0.999 29 S CB -0.466 62.668 63.200 -0.109 0.000 0.844 29 S HN 0.606 nan 8.310 nan 0.000 0.459 30 D N 1.226 121.551 120.400 -0.125 0.000 2.104 30 D HA -0.073 4.566 4.640 -0.001 0.000 0.194 30 D C 1.897 178.136 176.300 -0.102 0.000 0.994 30 D CA 1.261 55.204 54.000 -0.094 0.000 0.830 30 D CB -0.404 40.349 40.800 -0.079 0.000 0.959 30 D HN 0.468 nan 8.370 nan 0.000 0.452 31 I N 0.989 121.466 120.570 -0.156 0.000 2.202 31 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 31 I C 2.321 178.301 176.117 -0.227 0.000 1.091 31 I CA 1.045 62.233 61.300 -0.187 0.000 1.368 31 I CB -0.233 37.571 38.000 -0.327 0.000 1.058 31 I HN -0.030 nan 8.210 nan 0.000 0.410 32 E N 0.393 120.380 120.200 -0.355 0.000 2.058 32 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 32 E C 2.290 178.658 176.600 -0.388 0.000 0.997 32 E CA 1.150 57.227 56.400 -0.539 0.000 0.801 32 E CB -0.050 29.029 29.700 -1.034 0.000 0.746 32 E HN 0.427 nan 8.360 nan 0.000 0.450 33 Q N -0.262 119.374 119.800 -0.275 0.000 2.079 33 Q HA -0.189 4.150 4.340 -0.001 0.000 0.200 33 Q C 2.107 178.087 176.000 -0.033 0.000 0.974 33 Q CA 1.564 57.306 55.803 -0.101 0.000 0.840 33 Q CB -0.495 28.209 28.738 -0.057 0.000 0.898 33 Q HN 0.456 nan 8.270 nan 0.000 0.430 34 H N 0.477 119.487 119.070 -0.100 0.000 2.321 34 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 34 H C 1.867 177.169 175.328 -0.044 0.000 1.087 34 H CA 1.495 57.504 56.048 -0.065 0.000 1.319 34 H CB -0.212 29.504 29.762 -0.077 0.000 1.379 34 H HN 0.103 nan 8.280 nan 0.000 0.501 35 L N 0.582 121.687 121.223 -0.196 0.000 2.056 35 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 35 L C 2.705 179.510 176.870 -0.109 0.000 1.078 35 L CA 1.975 56.701 54.840 -0.190 0.000 0.749 35 L CB -0.850 41.169 42.059 -0.066 0.000 0.901 35 L HN 0.477 nan 8.230 nan 0.000 0.433 36 Q N -1.165 118.618 119.800 -0.028 0.000 2.084 36 Q HA -0.259 4.081 4.340 -0.001 0.000 0.202 36 Q C 2.156 178.160 176.000 0.007 0.000 0.978 36 Q CA 1.822 57.658 55.803 0.055 0.000 0.844 36 Q CB -0.038 28.801 28.738 0.168 0.000 0.898 36 Q HN 0.601 nan 8.270 nan 0.000 0.426 37 Q N -0.550 119.227 119.800 -0.037 0.000 2.124 37 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 37 Q C 2.214 178.172 176.000 -0.070 0.000 0.977 37 Q CA 1.425 57.204 55.803 -0.040 0.000 0.850 37 Q CB -0.122 28.593 28.738 -0.038 0.000 0.901 37 Q HN 0.262 nan 8.270 nan 0.000 0.429 38 S N 0.269 115.870 115.700 -0.165 0.000 2.355 38 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 38 S C 2.000 176.573 174.600 -0.044 0.000 1.031 38 S CA 1.088 59.197 58.200 -0.151 0.000 0.993 38 S CB -0.175 62.850 63.200 -0.292 0.000 0.859 38 S HN 0.446 nan 8.310 nan 0.000 0.453 39 A N 1.011 123.819 122.820 -0.019 0.000 1.873 39 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 39 A C 2.155 179.807 177.584 0.114 0.000 1.186 39 A CA 1.598 53.673 52.037 0.064 0.000 0.616 39 A CB -0.858 18.186 19.000 0.074 0.000 0.823 39 A HN 0.711 nan 8.150 nan 0.000 0.442 40 Q N -0.622 119.217 119.800 0.065 0.000 2.135 40 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 40 Q C 2.304 178.325 176.000 0.035 0.000 0.981 40 Q CA 1.351 57.184 55.803 0.050 0.000 0.856 40 Q CB -0.411 28.347 28.738 0.032 0.000 0.902 40 Q HN 0.680 nan 8.270 nan 0.000 0.425 41 A N 0.873 123.710 122.820 0.028 0.000 2.125 41 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 41 A C 1.632 179.237 177.584 0.036 0.000 1.156 41 A CA 1.104 53.153 52.037 0.021 0.000 0.671 41 A CB -0.119 18.888 19.000 0.011 0.000 0.794 41 A HN 0.349 nan 8.150 nan 0.000 0.459 42 Q N -1.786 118.061 119.800 0.078 0.000 2.282 42 Q HA 0.311 4.651 4.340 -0.001 0.000 0.206 42 Q C 0.891 176.941 176.000 0.082 0.000 0.878 42 Q CA 0.277 56.157 55.803 0.127 0.000 0.944 42 Q CB 0.451 29.317 28.738 0.214 0.000 1.100 42 Q HN 0.812 nan 8.270 nan 0.000 0.509 43 G N 0.582 109.375 108.800 -0.011 0.000 2.132 43 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.234 43 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.234 43 G C -0.578 174.093 174.900 -0.381 0.000 0.989 43 G CA -0.291 44.694 45.100 -0.193 0.000 0.676 43 G HN 0.298 nan 8.290 nan 0.000 0.522 44 Y N 0.263 120.561 120.300 -0.004 0.000 2.364 44 Y HA 0.589 5.138 4.550 -0.001 0.000 0.340 44 Y C 0.470 176.376 175.900 0.010 0.000 0.975 44 Y CA -0.912 57.189 58.100 0.003 0.000 1.089 44 Y CB 1.437 39.897 38.460 -0.000 0.000 1.192 44 Y HN 0.254 nan 8.280 nan 0.000 0.454 45 E N 3.735 124.018 120.200 0.138 0.000 2.331 45 E HA 0.489 4.838 4.350 -0.001 0.000 0.272 45 E C -1.638 175.033 176.600 0.119 0.000 1.036 45 E CA -0.531 55.926 56.400 0.094 0.000 0.864 45 E CB 0.906 30.639 29.700 0.055 0.000 1.035 45 E HN 0.683 nan 8.360 nan 0.000 0.408 46 L N 4.169 125.450 121.223 0.097 0.000 2.470 46 L HA 0.436 4.776 4.340 -0.001 0.000 0.268 46 L C -1.627 175.296 176.870 0.089 0.000 0.964 46 L CA -0.699 54.207 54.840 0.110 0.000 0.839 46 L CB 1.672 43.805 42.059 0.122 0.000 1.276 46 L HN 0.569 nan 8.230 nan 0.000 0.403 47 D N 3.081 123.524 120.400 0.073 0.000 2.272 47 D HA 0.494 5.134 4.640 -0.001 0.000 0.247 47 D C -1.369 174.987 176.300 0.092 0.000 0.990 47 D CA 0.283 54.274 54.000 -0.015 0.000 0.931 47 D CB 1.906 42.690 40.800 -0.026 0.000 1.195 47 D HN 0.408 nan 8.370 nan 0.000 0.477 48 Y N -0.838 119.523 120.300 0.102 0.000 2.553 48 Y HA 0.765 5.315 4.550 -0.001 0.000 0.347 48 Y C -1.590 174.436 175.900 0.211 0.000 1.019 48 Y CA -1.563 56.608 58.100 0.118 0.000 1.032 48 Y CB 1.514 40.004 38.460 0.050 0.000 1.284 48 Y HN 0.277 nan 8.280 nan 0.000 0.466 49 F N 1.944 122.037 119.950 0.238 0.000 2.665 49 F HA 0.558 5.085 4.527 -0.001 0.000 0.308 49 F C -1.854 174.024 175.800 0.130 0.000 1.112 49 F CA -0.394 57.696 58.000 0.149 0.000 0.972 49 F CB 2.161 41.201 39.000 0.067 0.000 1.295 49 F HN 0.774 nan 8.300 nan 0.000 0.440 50 Q N 3.800 123.174 119.800 -0.712 0.000 2.340 50 Q HA 0.825 5.164 4.340 -0.001 0.000 0.276 50 Q C -2.151 173.430 176.000 -0.699 0.000 1.048 50 Q CA -0.624 54.905 55.803 -0.457 0.000 0.832 50 Q CB 2.362 30.972 28.738 -0.214 0.000 1.373 50 Q HN 1.154 nan 8.270 nan 0.000 0.409 51 A N 2.893 125.528 122.820 -0.309 0.000 2.612 51 A HA 0.561 4.880 4.320 -0.001 0.000 0.293 51 A C -0.828 176.757 177.584 0.002 0.000 1.075 51 A CA -0.574 51.370 52.037 -0.157 0.000 0.680 51 A CB 1.122 20.121 19.000 -0.002 0.000 1.279 51 A HN 0.768 nan 8.150 nan 0.000 0.411 52 N N 0.209 118.927 118.700 0.030 0.000 2.251 52 N HA 0.276 5.015 4.740 -0.001 0.000 0.217 52 N C 0.206 175.833 175.510 0.194 0.000 1.124 52 N CA 0.886 53.960 53.050 0.039 0.000 0.843 52 N CB 1.333 39.815 38.487 -0.008 0.000 1.024 52 N HN 0.894 nan 8.380 nan 0.000 0.501 53 G N -0.445 108.532 108.800 0.295 0.000 2.659 53 G HA2 0.282 4.242 3.960 -0.001 0.000 0.296 53 G HA3 0.282 4.242 3.960 -0.001 0.000 0.296 53 G C 0.281 175.318 174.900 0.228 0.000 1.369 53 G CA -0.392 44.904 45.100 0.326 0.000 0.937 53 G HN -0.100 nan 8.290 nan 0.000 0.485 54 E N -0.044 120.130 120.200 -0.043 0.000 2.072 54 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 54 E C 1.906 178.443 176.600 -0.105 0.000 0.985 54 E CA 1.264 57.521 56.400 -0.238 0.000 0.801 54 E CB 0.256 29.711 29.700 -0.409 0.000 0.750 54 E HN 0.740 nan 8.360 nan 0.000 0.452 55 E N 0.609 120.776 120.200 -0.055 0.000 2.038 55 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 55 E C 2.081 178.669 176.600 -0.021 0.000 1.000 55 E CA 1.492 57.864 56.400 -0.047 0.000 0.803 55 E CB 0.092 29.781 29.700 -0.018 0.000 0.750 55 E HN 0.028 nan 8.360 nan 0.000 0.448 56 S N 0.601 116.339 115.700 0.064 0.000 2.359 56 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 56 S C 1.984 176.676 174.600 0.154 0.000 1.035 56 S CA 1.115 59.406 58.200 0.153 0.000 1.018 56 S CB -0.255 63.115 63.200 0.285 0.000 0.876 56 S HN 0.255 nan 8.310 nan 0.000 0.448 57 L N 0.787 122.118 121.223 0.179 0.000 2.056 57 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 57 L C 2.238 179.064 176.870 -0.073 0.000 1.078 57 L CA 1.077 56.007 54.840 0.149 0.000 0.749 57 L CB -0.516 41.644 42.059 0.170 0.000 0.901 57 L HN 0.284 nan 8.230 nan 0.000 0.433 58 I N -0.081 120.391 120.570 -0.163 0.000 2.226 58 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 58 I C 2.181 177.980 176.117 -0.529 0.000 1.100 58 I CA 1.010 62.092 61.300 -0.363 0.000 1.374 58 I CB -0.384 37.397 38.000 -0.364 0.000 1.057 58 I HN 0.347 nan 8.210 nan 0.000 0.413 59 N N 0.731 119.232 118.700 -0.330 0.000 2.166 59 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 59 N C 1.939 177.309 175.510 -0.233 0.000 1.019 59 N CA 1.109 54.010 53.050 -0.250 0.000 0.856 59 N CB -0.388 38.019 38.487 -0.134 0.000 0.993 59 N HN 0.192 nan 8.380 nan 0.000 0.426 60 R N 1.177 121.484 120.500 -0.322 0.000 2.092 60 R HA 0.142 4.482 4.340 -0.001 0.000 0.231 60 R C 2.075 178.255 176.300 -0.201 0.000 1.119 60 R CA 0.778 56.636 56.100 -0.403 0.000 0.970 60 R CB -0.592 29.226 30.300 -0.802 0.000 0.864 60 R HN 0.238 nan 8.270 nan 0.000 0.440 61 I N -0.663 119.807 120.570 -0.166 0.000 2.179 61 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 61 I C 1.942 178.090 176.117 0.052 0.000 1.088 61 I CA 1.671 62.930 61.300 -0.068 0.000 1.357 61 I CB -0.387 37.552 38.000 -0.102 0.000 1.051 61 I HN 0.372 nan 8.210 nan 0.000 0.409 62 H N 0.108 119.142 119.070 -0.060 0.000 2.387 62 H HA -0.190 4.366 4.556 -0.001 0.000 0.299 62 H C 2.171 177.514 175.328 0.024 0.000 1.090 62 H CA 0.920 56.943 56.048 -0.040 0.000 1.332 62 H CB 0.024 29.745 29.762 -0.069 0.000 1.386 62 H HN 0.419 nan 8.280 nan 0.000 0.516 63 Q N 0.131 119.995 119.800 0.106 0.000 2.291 63 Q HA -0.062 4.278 4.340 -0.001 0.000 0.206 63 Q C 2.267 178.306 176.000 0.065 0.000 0.976 63 Q CA 0.819 56.654 55.803 0.053 0.000 0.875 63 Q CB 0.183 28.897 28.738 -0.040 0.000 0.927 63 Q HN 0.448 nan 8.270 nan 0.000 0.450 64 A N 0.220 123.088 122.820 0.080 0.000 2.169 64 A HA 0.012 4.332 4.320 -0.001 0.000 0.212 64 A C 0.490 178.159 177.584 0.142 0.000 1.153 64 A CA -0.434 51.653 52.037 0.083 0.000 0.756 64 A CB -0.335 18.706 19.000 0.069 0.000 0.813 64 A HN 0.421 nan 8.150 nan 0.000 0.471 65 F N 1.165 121.123 119.950 0.014 0.000 2.612 65 F HA 0.033 4.559 4.527 -0.001 0.000 0.389 65 F C 1.158 176.960 175.800 0.004 0.000 1.055 65 F CA 1.149 59.154 58.000 0.008 0.000 1.232 65 F CB 0.204 39.199 39.000 -0.007 0.000 1.044 65 F HN 0.527 nan 8.300 nan 0.000 0.560 66 Q N 1.754 121.258 119.800 -0.494 0.000 2.305 66 Q HA -0.350 3.990 4.340 -0.001 0.000 0.203 66 Q C 0.310 176.192 176.000 -0.196 0.000 0.663 66 Q CA 1.563 57.078 55.803 -0.480 0.000 1.389 66 Q CB -1.519 26.801 28.738 -0.698 0.000 1.566 66 Q HN 0.921 nan 8.270 nan 0.000 0.755 67 N N -2.216 116.430 118.700 -0.090 0.000 2.113 67 N HA 0.093 4.832 4.740 -0.001 0.000 0.223 67 N C -0.455 175.061 175.510 0.011 0.000 1.310 67 N CA 0.240 53.268 53.050 -0.036 0.000 0.896 67 N CB 1.040 39.511 38.487 -0.027 0.000 1.097 67 N HN -0.056 nan 8.380 nan 0.000 0.507 68 T N -0.001 114.573 114.554 0.032 0.000 2.829 68 T HA 0.300 4.649 4.350 -0.001 0.000 0.280 68 T C -0.478 174.278 174.700 0.093 0.000 0.999 68 T CA -0.628 61.517 62.100 0.075 0.000 0.983 68 T CB 1.958 70.878 68.868 0.087 0.000 0.968 68 T HN 0.039 nan 8.240 nan 0.000 0.446 69 D N 0.754 121.235 120.400 0.136 0.000 2.392 69 D HA 0.198 4.838 4.640 -0.001 0.000 0.206 69 D C -0.251 176.199 176.300 0.251 0.000 1.046 69 D CA 0.505 54.603 54.000 0.164 0.000 0.865 69 D CB 0.668 41.572 40.800 0.173 0.000 0.969 69 D HN 0.328 nan 8.370 nan 0.000 0.509 70 F N 0.553 120.562 119.950 0.099 0.000 2.672 70 F HA 0.380 4.906 4.527 -0.001 0.000 0.311 70 F C -1.786 174.098 175.800 0.140 0.000 1.113 70 F CA -0.878 57.195 58.000 0.121 0.000 0.996 70 F CB 1.588 40.643 39.000 0.092 0.000 1.286 70 F HN -0.363 nan 8.300 nan 0.000 0.441 71 I N 5.712 126.454 120.570 0.287 0.000 2.509 71 I HA 0.494 4.664 4.170 -0.001 0.000 0.293 71 I C -0.963 175.424 176.117 0.451 0.000 1.020 71 I CA -0.734 60.755 61.300 0.315 0.000 1.088 71 I CB 2.111 40.210 38.000 0.165 0.000 1.267 71 I HN 0.370 nan 8.210 nan 0.000 0.430 72 I N 7.074 127.867 120.570 0.373 0.000 2.382 72 I HA 0.479 4.648 4.170 -0.001 0.000 0.286 72 I C -0.690 175.591 176.117 0.274 0.000 1.002 72 I CA -0.433 61.077 61.300 0.350 0.000 1.135 72 I CB 1.845 40.036 38.000 0.318 0.000 1.288 72 I HN 0.425 nan 8.210 nan 0.000 0.448 73 I N 6.659 127.370 120.570 0.235 0.000 2.533 73 I HA 0.397 4.567 4.170 -0.001 0.000 0.290 73 I C -1.198 174.963 176.117 0.072 0.000 1.056 73 I CA -0.467 60.927 61.300 0.157 0.000 1.057 73 I CB 1.817 39.860 38.000 0.072 0.000 1.240 73 I HN 0.497 nan 8.210 nan 0.000 0.423 74 N N 9.040 127.791 118.700 0.084 0.000 2.621 74 N HA 0.435 5.174 4.740 -0.001 0.000 0.237 74 N C -2.314 173.216 175.510 0.033 0.000 0.997 74 N CA -2.413 50.611 53.050 -0.044 0.000 0.918 74 N CB 1.564 40.087 38.487 0.060 0.000 1.122 74 N HN 0.306 nan 8.380 nan 0.000 0.510 75 P HA 0.110 nan 4.420 nan 0.000 0.234 75 P C 0.818 178.183 177.300 0.109 0.000 1.167 75 P CA 0.524 63.700 63.100 0.126 0.000 0.763 75 P CB 0.007 31.801 31.700 0.156 0.000 0.835 76 G N 0.648 109.513 108.800 0.109 0.000 2.582 76 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.288 76 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.288 76 G C 1.277 176.200 174.900 0.037 0.000 1.247 76 G CA 0.385 45.525 45.100 0.067 0.000 0.972 76 G HN 0.338 nan 8.290 nan 0.000 0.557 77 A N -1.449 121.344 122.820 -0.045 0.000 2.024 77 A HA 0.236 4.555 4.320 -0.001 0.000 0.220 77 A C 2.142 179.797 177.584 0.119 0.000 1.164 77 A CA 2.462 54.529 52.037 0.051 0.000 0.643 77 A CB -0.448 18.548 19.000 -0.006 0.000 0.806 77 A HN 0.850 nan 8.150 nan 0.000 0.451 78 F N 0.022 120.010 119.950 0.063 0.000 2.546 78 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 78 F C 2.588 178.419 175.800 0.051 0.000 1.120 78 F CA 0.972 59.010 58.000 0.063 0.000 1.456 78 F CB -1.480 37.550 39.000 0.049 0.000 1.088 78 F HN 0.261 nan 8.300 nan 0.000 0.572 79 T N -1.190 113.428 114.554 0.106 0.000 2.833 79 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 79 T C 1.852 176.565 174.700 0.023 0.000 1.054 79 T CA 1.562 63.670 62.100 0.013 0.000 1.135 79 T CB -0.235 68.560 68.868 -0.121 0.000 0.869 79 T HN 0.319 nan 8.240 nan 0.000 0.466 80 H N -0.106 119.146 119.070 0.303 0.000 2.544 80 H HA 0.220 4.776 4.556 -0.001 0.000 0.269 80 H C 2.326 177.857 175.328 0.339 0.000 0.970 80 H CA 1.504 57.716 56.048 0.273 0.000 1.219 80 H CB 0.002 29.908 29.762 0.241 0.000 1.421 80 H HN 0.593 nan 8.280 nan 0.000 0.555 81 T N -3.590 111.248 114.554 0.473 0.000 2.966 81 T HA 0.106 4.456 4.350 -0.001 0.000 0.254 81 T C 1.015 175.844 174.700 0.216 0.000 0.961 81 T CA -0.187 62.150 62.100 0.395 0.000 0.915 81 T CB -0.037 69.002 68.868 0.286 0.000 1.186 81 T HN 0.019 nan 8.240 nan 0.000 0.505 82 S N 1.699 117.507 115.700 0.179 0.000 2.642 82 S HA 0.413 4.883 4.470 -0.001 0.000 0.309 82 S C 1.142 175.642 174.600 -0.166 0.000 1.125 82 S CA -0.564 57.586 58.200 -0.084 0.000 1.055 82 S CB 0.084 63.162 63.200 -0.203 0.000 1.157 82 S HN 0.284 nan 8.310 nan 0.000 0.513 83 V N 5.175 124.860 119.914 -0.382 0.000 2.667 83 V HA -0.081 4.038 4.120 -0.001 0.000 0.252 83 V C 2.605 178.575 176.094 -0.207 0.000 1.065 83 V CA 1.843 63.898 62.300 -0.408 0.000 1.083 83 V CB -1.057 30.470 31.823 -0.494 0.000 0.692 83 V HN 0.869 nan 8.190 nan 0.000 0.468 84 A N 0.279 122.979 122.820 -0.201 0.000 1.902 84 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 84 A C 2.178 179.675 177.584 -0.144 0.000 1.181 84 A CA 1.864 53.804 52.037 -0.161 0.000 0.623 84 A CB -0.479 18.411 19.000 -0.183 0.000 0.818 84 A HN 0.492 nan 8.150 nan 0.000 0.443 85 I N -1.065 119.408 120.570 -0.162 0.000 2.315 85 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 85 I C 2.694 178.744 176.117 -0.112 0.000 1.117 85 I CA 1.334 62.550 61.300 -0.141 0.000 1.404 85 I CB -0.321 37.604 38.000 -0.125 0.000 1.071 85 I HN 0.403 nan 8.210 nan 0.000 0.419 86 R N 1.217 121.677 120.500 -0.067 0.000 2.080 86 R HA -0.232 4.107 4.340 -0.001 0.000 0.236 86 R C 1.700 177.987 176.300 -0.022 0.000 1.137 86 R CA 2.325 58.416 56.100 -0.015 0.000 0.943 86 R CB -0.296 30.036 30.300 0.054 0.000 0.846 86 R HN 0.273 nan 8.270 nan 0.000 0.431 87 D N 0.138 120.515 120.400 -0.037 0.000 2.219 87 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 87 D C 1.671 177.961 176.300 -0.017 0.000 0.970 87 D CA 1.312 55.297 54.000 -0.025 0.000 0.851 87 D CB -0.144 40.633 40.800 -0.038 0.000 0.943 87 D HN 0.422 nan 8.370 nan 0.000 0.488 88 A N 0.455 123.259 122.820 -0.028 0.000 1.898 88 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 88 A C 2.318 179.896 177.584 -0.010 0.000 1.181 88 A CA 0.731 52.778 52.037 0.017 0.000 0.620 88 A CB -0.701 18.248 19.000 -0.084 0.000 0.819 88 A HN 0.195 nan 8.150 nan 0.000 0.442 89 L N -0.590 120.584 121.223 -0.081 0.000 2.083 89 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 89 L C 2.486 179.361 176.870 0.008 0.000 1.083 89 L CA 0.903 55.680 54.840 -0.105 0.000 0.752 89 L CB -0.461 41.387 42.059 -0.352 0.000 0.899 89 L HN 0.366 nan 8.230 nan 0.000 0.433 90 L N -0.670 120.568 121.223 0.025 0.000 2.109 90 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 90 L C 2.854 179.730 176.870 0.009 0.000 1.086 90 L CA 0.897 55.767 54.840 0.049 0.000 0.760 90 L CB -0.666 41.420 42.059 0.047 0.000 0.910 90 L HN 0.219 nan 8.230 nan 0.000 0.437 91 A N 0.146 122.948 122.820 -0.031 0.000 1.933 91 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 91 A C 2.101 179.581 177.584 -0.175 0.000 1.175 91 A CA 1.886 53.856 52.037 -0.112 0.000 0.628 91 A CB -0.714 18.197 19.000 -0.147 0.000 0.814 91 A HN 0.347 nan 8.150 nan 0.000 0.444 92 V N -4.188 115.679 119.914 -0.077 0.000 3.649 92 V HA 0.195 4.315 4.120 -0.001 0.000 0.275 92 V C 0.732 176.946 176.094 0.201 0.000 1.281 92 V CA 0.572 62.890 62.300 0.030 0.000 1.143 92 V CB -0.984 30.925 31.823 0.143 0.000 0.892 92 V HN 0.521 nan 8.190 nan 0.000 0.441 93 S N 0.780 116.550 115.700 0.116 0.000 3.559 93 S HA -0.172 4.297 4.470 -0.001 0.000 0.369 93 S C -0.009 174.659 174.600 0.112 0.000 0.987 93 S CA 1.142 59.414 58.200 0.119 0.000 1.187 93 S CB -1.820 61.460 63.200 0.132 0.000 0.914 93 S HN 0.758 nan 8.310 nan 0.000 0.480 94 I N 1.248 121.880 120.570 0.103 0.000 2.406 94 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 94 I C -2.199 173.923 176.117 0.008 0.000 0.999 94 I CA -2.551 58.782 61.300 0.054 0.000 1.124 94 I CB 1.678 39.721 38.000 0.071 0.000 1.289 94 I HN -0.069 nan 8.210 nan 0.000 0.441 95 P HA 0.168 nan 4.420 nan 0.000 0.268 95 P C -1.092 175.845 177.300 -0.605 0.000 1.205 95 P CA 0.132 63.004 63.100 -0.379 0.000 0.771 95 P CB 0.302 31.697 31.700 -0.509 0.000 0.858 96 F N 0.501 120.166 119.950 -0.475 0.000 2.626 96 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 96 F C -1.491 174.309 175.800 -0.000 0.000 1.088 96 F CA -1.390 56.448 58.000 -0.271 0.000 0.949 96 F CB 1.069 40.017 39.000 -0.086 0.000 1.322 96 F HN 0.042 nan 8.300 nan 0.000 0.461 97 I N 1.721 122.489 120.570 0.329 0.000 2.433 97 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 97 I C -0.712 175.558 176.117 0.254 0.000 1.001 97 I CA -0.698 60.718 61.300 0.194 0.000 1.119 97 I CB 2.018 40.169 38.000 0.251 0.000 1.289 97 I HN 0.769 nan 8.210 nan 0.000 0.438 98 E N 5.679 125.967 120.200 0.146 0.000 2.227 98 E HA 0.529 4.878 4.350 -0.001 0.000 0.282 98 E C -1.591 174.963 176.600 -0.077 0.000 1.015 98 E CA -0.505 55.956 56.400 0.101 0.000 0.823 98 E CB 1.596 31.389 29.700 0.156 0.000 1.081 98 E HN 0.327 nan 8.360 nan 0.000 0.396 99 V N 5.085 124.843 119.914 -0.261 0.000 2.656 99 V HA 0.369 4.488 4.120 -0.001 0.000 0.307 99 V C -0.770 174.944 176.094 -0.633 0.000 1.051 99 V CA -0.811 61.262 62.300 -0.379 0.000 0.893 99 V CB 1.935 33.460 31.823 -0.497 0.000 0.999 99 V HN 0.707 nan 8.190 nan 0.000 0.426 100 H N 4.293 123.278 119.070 -0.143 0.000 2.759 100 H HA 0.452 5.008 4.556 -0.001 0.000 0.354 100 H C 0.380 175.647 175.328 -0.101 0.000 1.074 100 H CA -0.556 55.436 56.048 -0.094 0.000 1.226 100 H CB 2.483 32.217 29.762 -0.047 0.000 1.648 100 H HN 0.448 nan 8.280 nan 0.000 0.529 101 L N 1.365 122.611 121.223 0.040 0.000 2.005 101 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 101 L C 1.322 178.217 176.870 0.043 0.000 1.072 101 L CA 1.174 56.031 54.840 0.027 0.000 0.744 101 L CB -0.190 41.908 42.059 0.065 0.000 0.895 101 L HN 0.454 nan 8.230 nan 0.000 0.433 102 S N -0.497 115.236 115.700 0.055 0.000 2.669 102 S HA 0.151 4.620 4.470 -0.001 0.000 0.270 102 S C 0.049 174.659 174.600 0.017 0.000 1.225 102 S CA -0.811 57.406 58.200 0.029 0.000 0.991 102 S CB 1.154 64.365 63.200 0.018 0.000 0.987 102 S HN 0.172 nan 8.310 nan 0.000 0.552 103 N N 1.315 120.014 118.700 -0.001 0.000 2.439 103 N HA 0.092 4.832 4.740 -0.001 0.000 0.243 103 N C 1.213 176.669 175.510 -0.090 0.000 1.088 103 N CA -0.340 52.700 53.050 -0.016 0.000 0.940 103 N CB 0.825 39.321 38.487 0.015 0.000 1.180 103 N HN 0.671 nan 8.380 nan 0.000 0.505 104 V N 2.078 121.865 119.914 -0.213 0.000 2.594 104 V HA -0.143 3.977 4.120 -0.001 0.000 0.253 104 V C 1.534 177.449 176.094 -0.297 0.000 1.069 104 V CA 1.300 63.427 62.300 -0.289 0.000 1.082 104 V CB -0.813 30.770 31.823 -0.401 0.000 0.680 104 V HN 0.617 nan 8.190 nan 0.000 0.469 105 H N 0.975 119.967 119.070 -0.130 0.000 2.547 105 H HA 0.354 4.910 4.556 -0.000 0.000 0.272 105 H C 2.107 177.305 175.328 -0.218 0.000 0.989 105 H CA 1.248 57.101 56.048 -0.326 0.000 1.214 105 H CB 0.121 29.710 29.762 -0.288 0.000 1.389 105 H HN 0.626 nan 8.280 nan 0.000 0.577 106 A N 0.822 123.636 122.820 -0.009 0.000 2.387 106 A HA 0.155 4.474 4.320 -0.001 0.000 0.234 106 A C 1.313 178.903 177.584 0.011 0.000 1.253 106 A CA -0.269 51.773 52.037 0.008 0.000 0.894 106 A CB 0.262 19.262 19.000 -0.000 0.000 0.963 106 A HN 0.162 nan 8.150 nan 0.000 0.508 107 R N -0.193 120.313 120.500 0.010 0.000 2.936 107 R HA 0.468 4.808 4.340 -0.001 0.000 0.218 107 R C -0.635 175.582 176.300 -0.138 0.000 1.528 107 R CA -0.964 55.090 56.100 -0.077 0.000 1.005 107 R CB -0.014 30.195 30.300 -0.150 0.000 2.099 107 R HN 0.182 nan 8.270 nan 0.000 0.527 108 E N 1.567 121.533 120.200 -0.390 0.000 2.437 108 E HA -0.037 4.313 4.350 -0.001 0.000 0.263 108 E C -1.850 174.248 176.600 -0.836 0.000 1.030 108 E CA -0.703 55.344 56.400 -0.589 0.000 0.934 108 E CB 0.190 29.336 29.700 -0.924 0.000 0.943 108 E HN 0.253 nan 8.360 nan 0.000 0.444 109 P HA -0.182 nan 4.420 nan 0.000 0.218 109 P C 0.765 177.623 177.300 -0.737 0.000 1.148 109 P CA 1.055 63.538 63.100 -1.029 0.000 0.822 109 P CB -0.020 31.433 31.700 -0.411 0.000 0.784 110 F N -0.692 119.025 119.950 -0.388 0.000 2.451 110 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 110 F C 1.519 177.074 175.800 -0.410 0.000 1.101 110 F CA 0.666 58.490 58.000 -0.295 0.000 1.436 110 F CB -1.271 37.600 39.000 -0.215 0.000 1.074 110 F HN -0.218 nan 8.300 nan 0.000 0.553 111 R N -0.283 119.752 120.500 -0.776 0.000 2.310 111 R HA 0.099 4.439 4.340 -0.001 0.000 0.202 111 R C 1.039 177.246 176.300 -0.155 0.000 0.933 111 R CA 0.392 55.996 56.100 -0.827 0.000 1.054 111 R CB -0.625 29.257 30.300 -0.698 0.000 0.985 111 R HN 0.566 nan 8.270 nan 0.000 0.489 112 H N -1.325 117.645 119.070 -0.167 0.000 2.551 112 H HA 0.029 4.585 4.556 -0.001 0.000 0.266 112 H C 0.330 175.713 175.328 0.093 0.000 0.977 112 H CA -0.056 55.984 56.048 -0.014 0.000 1.163 112 H CB 0.314 30.096 29.762 0.033 0.000 1.381 112 H HN 0.080 nan 8.280 nan 0.000 0.581 113 H N 0.784 119.934 119.070 0.134 0.000 2.469 113 H HA 0.370 4.925 4.556 -0.001 0.000 0.342 113 H C -1.036 174.367 175.328 0.125 0.000 1.115 113 H CA -0.402 55.692 56.048 0.077 0.000 1.204 113 H CB 2.035 31.787 29.762 -0.017 0.000 1.492 113 H HN 0.055 nan 8.280 nan 0.000 0.499 114 S N 4.139 119.761 115.700 -0.130 0.000 2.538 114 S HA 0.262 4.732 4.470 -0.001 0.000 0.288 114 S C -0.563 173.976 174.600 -0.102 0.000 1.108 114 S CA -0.578 57.639 58.200 0.028 0.000 0.971 114 S CB 0.621 63.858 63.200 0.062 0.000 1.041 114 S HN 0.560 nan 8.310 nan 0.000 0.483 115 Y N 3.751 124.178 120.300 0.210 0.000 2.490 115 Y HA 0.372 4.922 4.550 -0.001 0.000 0.281 115 Y C 1.211 177.193 175.900 0.137 0.000 1.174 115 Y CA 0.328 58.538 58.100 0.183 0.000 1.295 115 Y CB 0.088 38.663 38.460 0.191 0.000 1.062 115 Y HN 0.568 nan 8.280 nan 0.000 0.522 116 L N -3.015 118.369 121.223 0.269 0.000 2.653 116 L HA 0.034 4.373 4.340 -0.001 0.000 0.230 116 L C 2.147 179.185 176.870 0.280 0.000 1.055 116 L CA 0.271 55.298 54.840 0.312 0.000 0.880 116 L CB -0.303 41.945 42.059 0.315 0.000 1.195 116 L HN -0.144 nan 8.230 nan 0.000 0.492 117 S N 1.124 116.926 115.700 0.170 0.000 2.380 117 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 117 S C 1.540 176.158 174.600 0.031 0.000 1.043 117 S CA 2.063 60.318 58.200 0.091 0.000 1.038 117 S CB -0.445 62.792 63.200 0.061 0.000 0.872 117 S HN 0.617 nan 8.310 nan 0.000 0.456 118 D N 1.342 121.763 120.400 0.034 0.000 2.310 118 D HA -0.076 4.563 4.640 -0.001 0.000 0.212 118 D C 1.553 177.860 176.300 0.011 0.000 0.965 118 D CA 1.200 55.207 54.000 0.012 0.000 0.879 118 D CB -0.341 40.468 40.800 0.016 0.000 0.921 118 D HN 0.536 nan 8.370 nan 0.000 0.510 119 V N -3.460 116.482 119.914 0.047 0.000 3.528 119 V HA 0.588 4.707 4.120 -0.001 0.000 0.294 119 V C 1.008 176.985 176.094 -0.195 0.000 1.404 119 V CA -0.339 61.979 62.300 0.031 0.000 1.065 119 V CB -0.352 31.571 31.823 0.166 0.000 0.904 119 V HN 0.269 nan 8.190 nan 0.000 0.435 120 A N 1.091 123.679 122.820 -0.387 0.000 2.304 120 A HA 0.573 4.893 4.320 -0.001 0.000 0.271 120 A C 1.306 178.559 177.584 -0.551 0.000 1.091 120 A CA 0.255 51.675 52.037 -1.029 0.000 0.812 120 A CB 0.972 19.579 19.000 -0.655 0.000 1.056 120 A HN 0.296 nan 8.150 nan 0.000 0.489 121 K N 0.675 120.750 120.400 -0.543 0.000 2.057 121 K HA 0.109 4.429 4.320 -0.001 0.000 0.206 121 K C 0.696 177.170 176.600 -0.210 0.000 1.050 121 K CA 1.865 58.012 56.287 -0.234 0.000 0.935 121 K CB -0.243 32.225 32.500 -0.053 0.000 0.715 121 K HN 1.047 nan 8.250 nan 0.000 0.439 122 G N -1.715 106.941 108.800 -0.240 0.000 2.623 122 G HA2 0.536 4.495 3.960 -0.001 0.000 0.290 122 G HA3 0.536 4.495 3.960 -0.001 0.000 0.290 122 G C -1.866 172.952 174.900 -0.136 0.000 1.437 122 G CA -0.565 44.411 45.100 -0.207 0.000 0.798 122 G HN -0.040 nan 8.290 nan 0.000 0.488 123 V N 0.333 120.195 119.914 -0.086 0.000 2.760 123 V HA 0.614 4.734 4.120 -0.001 0.000 0.309 123 V C -0.618 175.471 176.094 -0.007 0.000 1.077 123 V CA -0.585 61.706 62.300 -0.014 0.000 0.910 123 V CB 1.879 33.730 31.823 0.047 0.000 1.008 123 V HN 0.677 nan 8.190 nan 0.000 0.424 124 I N 4.254 124.828 120.570 0.008 0.000 2.447 124 I HA 0.602 4.772 4.170 -0.001 0.000 0.287 124 I C -0.490 175.655 176.117 0.046 0.000 1.023 124 I CA -0.384 60.928 61.300 0.019 0.000 1.083 124 I CB 1.694 39.704 38.000 0.017 0.000 1.245 124 I HN 0.850 nan 8.210 nan 0.000 0.434 125 C N 2.512 121.859 119.300 0.077 0.000 2.547 125 C HA 0.896 5.356 4.460 -0.001 0.000 0.313 125 C C 1.032 176.065 174.990 0.072 0.000 1.191 125 C CA 0.073 59.151 59.018 0.100 0.000 1.474 125 C CB 0.745 28.552 27.740 0.113 0.000 2.081 125 C HN 1.178 nan 8.230 nan 0.000 0.476 126 G N 2.264 111.099 108.800 0.058 0.000 2.159 126 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.256 126 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.256 126 G C 0.128 175.055 174.900 0.045 0.000 0.977 126 G CA 0.498 45.624 45.100 0.044 0.000 0.652 126 G HN 1.106 nan 8.290 nan 0.000 0.531 127 L N 0.537 121.791 121.223 0.051 0.000 2.700 127 L HA 0.461 4.801 4.340 -0.001 0.000 0.234 127 L C 1.821 178.714 176.870 0.038 0.000 1.156 127 L CA 0.199 55.083 54.840 0.073 0.000 0.946 127 L CB -0.507 41.646 42.059 0.157 0.000 1.216 127 L HN 0.925 nan 8.230 nan 0.000 0.493 128 G N 0.862 109.674 108.800 0.019 0.000 2.601 128 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.252 128 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.252 128 G C 0.871 175.780 174.900 0.016 0.000 1.294 128 G CA 0.110 45.221 45.100 0.019 0.000 0.912 128 G HN 0.254 nan 8.290 nan 0.000 0.574 129 A N -0.846 122.009 122.820 0.057 0.000 2.024 129 A HA -0.025 4.294 4.320 -0.001 0.000 0.220 129 A C 2.295 179.914 177.584 0.058 0.000 1.164 129 A CA 2.428 54.555 52.037 0.151 0.000 0.643 129 A CB -0.409 18.631 19.000 0.065 0.000 0.806 129 A HN 0.644 nan 8.150 nan 0.000 0.451 130 K N -0.549 119.790 120.400 -0.101 0.000 2.281 130 K HA -0.145 4.175 4.320 -0.001 0.000 0.203 130 K C 2.020 178.279 176.600 -0.569 0.000 1.046 130 K CA 1.035 57.108 56.287 -0.358 0.000 0.938 130 K CB -0.612 31.685 32.500 -0.338 0.000 0.737 130 K HN 0.527 nan 8.250 nan 0.000 0.458 131 G N 0.276 108.931 108.800 -0.242 0.000 2.442 131 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 131 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 131 G C 1.280 176.083 174.900 -0.162 0.000 1.141 131 G CA 0.658 45.665 45.100 -0.155 0.000 0.763 131 G HN 0.253 nan 8.290 nan 0.000 0.554 132 Y N 1.342 121.593 120.300 -0.082 0.000 2.242 132 Y HA -0.042 4.508 4.550 -0.001 0.000 0.291 132 Y C 2.649 178.522 175.900 -0.044 0.000 1.137 132 Y CA 1.240 59.323 58.100 -0.029 0.000 1.181 132 Y CB -0.097 38.356 38.460 -0.010 0.000 0.989 132 Y HN 0.142 nan 8.280 nan 0.000 0.527 133 D N -0.978 119.431 120.400 0.016 0.000 2.117 133 D HA -0.187 4.453 4.640 -0.001 0.000 0.197 133 D C 1.904 178.206 176.300 0.003 0.000 0.987 133 D CA 1.471 55.451 54.000 -0.035 0.000 0.829 133 D CB -0.586 40.128 40.800 -0.143 0.000 0.961 133 D HN 0.321 nan 8.370 nan 0.000 0.460 134 Y N 1.320 121.665 120.300 0.075 0.000 2.242 134 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 134 Y C 2.522 178.458 175.900 0.059 0.000 1.137 134 Y CA 0.272 58.404 58.100 0.052 0.000 1.181 134 Y CB -1.155 37.319 38.460 0.024 0.000 0.989 134 Y HN -0.079 nan 8.280 nan 0.000 0.527 135 A N -0.004 122.927 122.820 0.185 0.000 1.902 135 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 135 A C 2.273 179.910 177.584 0.089 0.000 1.181 135 A CA 1.676 53.799 52.037 0.143 0.000 0.623 135 A CB -1.093 17.987 19.000 0.134 0.000 0.818 135 A HN 0.393 nan 8.150 nan 0.000 0.443 136 L N 0.438 121.702 121.223 0.068 0.000 2.017 136 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 136 L C 2.070 178.892 176.870 -0.080 0.000 1.073 136 L CA 2.696 57.523 54.840 -0.021 0.000 0.745 136 L CB -0.675 41.385 42.059 0.001 0.000 0.894 136 L HN 0.549 nan 8.230 nan 0.000 0.432 137 D N -1.159 119.247 120.400 0.010 0.000 2.123 137 D HA -0.298 4.341 4.640 -0.001 0.000 0.196 137 D C 2.129 178.400 176.300 -0.048 0.000 0.992 137 D CA 1.485 55.485 54.000 -0.001 0.000 0.833 137 D CB -0.143 40.718 40.800 0.103 0.000 0.954 137 D HN 0.413 nan 8.370 nan 0.000 0.455 138 F N 1.476 121.348 119.950 -0.130 0.000 2.102 138 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 138 F C 2.353 177.931 175.800 -0.370 0.000 1.105 138 F CA 1.716 59.611 58.000 -0.176 0.000 1.239 138 F CB -0.512 38.420 39.000 -0.113 0.000 0.991 138 F HN 0.004 nan 8.300 nan 0.000 0.474 139 A N 0.727 123.232 122.820 -0.525 0.000 1.883 139 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 139 A C 2.317 179.487 177.584 -0.691 0.000 1.186 139 A CA 2.171 53.557 52.037 -1.084 0.000 0.624 139 A CB -1.269 17.081 19.000 -1.083 0.000 0.822 139 A HN 0.496 nan 8.150 nan 0.000 0.444 140 I N 0.565 120.797 120.570 -0.563 0.000 2.252 140 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 140 I C 2.924 178.801 176.117 -0.400 0.000 1.102 140 I CA 1.532 62.458 61.300 -0.623 0.000 1.385 140 I CB -0.311 37.342 38.000 -0.579 0.000 1.064 140 I HN 0.545 nan 8.210 nan 0.000 0.414 141 S N 0.443 115.931 115.700 -0.353 0.000 2.383 141 S HA -0.198 4.272 4.470 -0.001 0.000 0.229 141 S C 1.866 176.276 174.600 -0.316 0.000 1.030 141 S CA 1.027 59.055 58.200 -0.285 0.000 1.002 141 S CB -0.371 62.657 63.200 -0.288 0.000 0.829 141 S HN 0.389 nan 8.310 nan 0.000 0.467 142 E N 1.687 121.608 120.200 -0.466 0.000 2.047 142 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 142 E C 2.229 178.738 176.600 -0.151 0.000 0.987 142 E CA 1.112 57.307 56.400 -0.342 0.000 0.799 142 E CB -0.532 28.953 29.700 -0.359 0.000 0.752 142 E HN 0.573 nan 8.360 nan 0.000 0.449 143 L N 0.830 121.966 121.223 -0.144 0.000 2.131 143 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 143 L C 2.583 179.480 176.870 0.045 0.000 1.092 143 L CA 1.064 55.900 54.840 -0.007 0.000 0.759 143 L CB -0.379 41.692 42.059 0.021 0.000 0.903 143 L HN 0.117 nan 8.230 nan 0.000 0.435 144 Q N 0.043 119.848 119.800 0.008 0.000 2.167 144 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 144 Q C 2.164 178.170 176.000 0.010 0.000 0.970 144 Q CA 1.229 57.060 55.803 0.046 0.000 0.855 144 Q CB 0.005 28.759 28.738 0.026 0.000 0.911 144 Q HN 0.492 nan 8.270 nan 0.000 0.438 145 K N 0.486 120.870 120.400 -0.026 0.000 2.057 145 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 145 K C 2.024 178.622 176.600 -0.002 0.000 1.050 145 K CA 0.984 57.258 56.287 -0.022 0.000 0.935 145 K CB -0.044 32.429 32.500 -0.044 0.000 0.715 145 K HN 0.170 nan 8.250 nan 0.000 0.439 146 I N 1.577 122.151 120.570 0.006 0.000 2.179 146 I HA -0.323 3.846 4.170 -0.001 0.000 0.242 146 I C 2.458 178.590 176.117 0.025 0.000 1.088 146 I CA 1.447 62.760 61.300 0.021 0.000 1.357 146 I CB -0.317 37.706 38.000 0.038 0.000 1.051 146 I HN 0.238 nan 8.210 nan 0.000 0.409 147 Q N 0.168 119.988 119.800 0.034 0.000 2.061 147 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 147 Q C 2.299 178.308 176.000 0.017 0.000 0.984 147 Q CA 1.522 57.343 55.803 0.030 0.000 0.846 147 Q CB -0.319 28.444 28.738 0.042 0.000 0.902 147 Q HN 0.359 nan 8.270 nan 0.000 0.421 148 L N 0.584 121.816 121.223 0.014 0.000 2.131 148 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 148 L C 2.029 178.903 176.870 0.006 0.000 1.092 148 L CA 2.129 56.974 54.840 0.008 0.000 0.759 148 L CB -0.947 41.115 42.059 0.005 0.000 0.903 148 L HN 0.187 nan 8.230 nan 0.000 0.435 149 G N -1.138 107.666 108.800 0.007 0.000 2.422 149 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 149 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 149 G C 1.424 176.328 174.900 0.007 0.000 1.146 149 G CA 0.713 45.817 45.100 0.007 0.000 0.769 149 G HN 0.541 nan 8.290 nan 0.000 0.547 150 E N -0.383 119.822 120.200 0.009 0.000 2.150 150 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 150 E C 2.306 178.909 176.600 0.004 0.000 0.985 150 E CA 0.718 57.122 56.400 0.007 0.000 0.814 150 E CB -0.189 29.516 29.700 0.009 0.000 0.752 150 E HN 0.510 nan 8.360 nan 0.000 0.466 151 M N 0.331 119.933 119.600 0.003 0.000 2.099 151 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 151 M C 2.017 178.318 176.300 0.001 0.000 1.067 151 M CA 1.521 56.822 55.300 0.001 0.000 1.124 151 M CB 0.071 32.672 32.600 -0.000 0.000 1.353 151 M HN 0.072 nan 8.290 nan 0.000 0.410 152 M N 0.493 120.094 119.600 0.002 0.000 2.557 152 M HA -0.016 4.463 4.480 -0.001 0.000 0.259 152 M C -0.277 176.025 176.300 0.002 0.000 1.086 152 M CA 0.188 55.489 55.300 0.002 0.000 1.096 152 M CB -0.594 32.007 32.600 0.002 0.000 1.424 152 M HN 0.149 nan 8.290 nan 0.000 0.488 153 N N 1.774 120.476 118.700 0.003 0.000 2.422 153 N HA 0.460 5.200 4.740 -0.001 0.000 0.264 153 N C -0.042 175.469 175.510 0.002 0.000 1.063 153 N CA 0.344 53.396 53.050 0.003 0.000 0.959 153 N CB 1.317 39.806 38.487 0.004 0.000 1.087 153 N HN 0.298 nan 8.380 nan 0.000 0.483 154 G N 0.000 108.801 108.800 0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 154 G CA 0.000 nan 45.100 nan 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925