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_C 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 K N 2.365 122.778 120.400 0.022 0.000 2.219 2 K HA 0.506 4.827 4.320 0.003 0.000 0.258 2 K C -0.462 176.251 176.600 0.188 0.000 1.008 2 K CA -0.262 56.112 56.287 0.146 0.000 0.928 2 K CB 1.164 33.845 32.500 0.302 0.000 0.983 2 K HN 0.675 nan 8.250 nan 0.000 0.484 3 K N 1.721 122.227 120.400 0.176 0.000 2.422 3 K HA 0.467 4.789 4.320 0.003 0.000 0.251 3 K C -1.040 175.662 176.600 0.170 0.000 0.933 3 K CA -0.542 55.839 56.287 0.157 0.000 0.798 3 K CB 1.159 33.717 32.500 0.097 0.000 1.238 3 K HN 0.458 nan 8.250 nan 0.000 0.428 4 I N 4.036 124.704 120.570 0.162 0.000 2.474 4 I HA 0.349 4.521 4.170 0.003 0.000 0.294 4 I C -1.095 175.119 176.117 0.160 0.000 1.005 4 I CA -1.287 60.119 61.300 0.176 0.000 1.113 4 I CB 1.854 39.935 38.000 0.135 0.000 1.289 4 I HN 0.470 nan 8.210 nan 0.000 0.436 5 L N 7.112 128.443 121.223 0.179 0.000 2.305 5 L HA 0.564 4.906 4.340 0.003 0.000 0.284 5 L C -1.270 175.715 176.870 0.192 0.000 1.013 5 L CA -0.497 54.438 54.840 0.158 0.000 0.819 5 L CB 1.534 43.666 42.059 0.122 0.000 1.227 5 L HN 0.504 nan 8.230 nan 0.000 0.417 6 L N 6.252 127.597 121.223 0.204 0.000 2.272 6 L HA 0.611 4.953 4.340 0.003 0.000 0.289 6 L C -1.457 175.550 176.870 0.228 0.000 1.032 6 L CA 0.050 55.018 54.840 0.215 0.000 0.810 6 L CB 0.932 43.103 42.059 0.187 0.000 1.205 6 L HN 0.630 nan 8.230 nan 0.000 0.422 7 L N 5.638 126.989 121.223 0.214 0.000 2.362 7 L HA 0.583 4.925 4.340 0.003 0.000 0.275 7 L C -0.514 176.466 176.870 0.184 0.000 0.998 7 L CA -0.534 54.437 54.840 0.219 0.000 0.820 7 L CB 1.753 43.923 42.059 0.185 0.000 1.270 7 L HN 0.629 nan 8.230 nan 0.000 0.415 8 N N 1.303 120.093 118.700 0.150 0.000 2.258 8 N HA 0.461 5.203 4.740 0.003 0.000 0.299 8 N C -0.201 175.354 175.510 0.076 0.000 1.047 8 N CA -0.246 52.866 53.050 0.104 0.000 0.814 8 N CB 2.782 41.298 38.487 0.047 0.000 1.413 8 N HN 0.758 nan 8.380 nan 0.000 0.478 9 G N 1.248 110.089 108.800 0.069 0.000 2.509 9 G HA2 0.355 4.317 3.960 0.003 0.000 0.269 9 G HA3 0.355 4.317 3.960 0.003 0.000 0.269 9 G C -2.499 172.361 174.900 -0.067 0.000 1.416 9 G CA -0.825 44.300 45.100 0.041 0.000 1.052 9 G HN 0.302 nan 8.290 nan 0.000 0.542 10 P HA -0.009 nan 4.420 nan 0.000 0.264 10 P C -0.257 176.956 177.300 -0.146 0.000 1.183 10 P CA 0.383 63.331 63.100 -0.252 0.000 0.763 10 P CB 0.648 32.018 31.700 -0.550 0.000 0.807 11 N N 0.186 118.828 118.700 -0.096 0.000 2.955 11 N HA -0.151 4.591 4.740 0.003 0.000 0.230 11 N C 0.941 176.431 175.510 -0.033 0.000 0.891 11 N CA 0.609 53.625 53.050 -0.056 0.000 1.002 11 N CB -1.379 37.079 38.487 -0.048 0.000 1.063 11 N HN 0.384 nan 8.380 nan 0.000 0.601 12 L N 2.179 123.384 121.223 -0.031 0.000 2.275 12 L HA -0.041 4.301 4.340 0.003 0.000 0.215 12 L C 2.128 178.981 176.870 -0.029 0.000 1.119 12 L CA 1.555 56.389 54.840 -0.009 0.000 0.790 12 L CB -0.908 41.157 42.059 0.011 0.000 0.919 12 L HN 0.427 nan 8.230 nan 0.000 0.443 13 N N -1.016 117.657 118.700 -0.045 0.000 2.550 13 N HA -0.184 4.558 4.740 0.003 0.000 0.186 13 N C 1.303 176.790 175.510 -0.038 0.000 1.110 13 N CA 0.652 53.671 53.050 -0.051 0.000 0.912 13 N CB -0.058 38.394 38.487 -0.058 0.000 0.968 13 N HN 0.248 nan 8.380 nan 0.000 0.448 14 M N 0.687 120.270 119.600 -0.028 0.000 2.561 14 M HA 0.241 4.723 4.480 0.003 0.000 0.238 14 M C 0.386 176.677 176.300 -0.015 0.000 1.131 14 M CA -0.210 55.078 55.300 -0.020 0.000 1.046 14 M CB -0.458 32.133 32.600 -0.015 0.000 1.532 14 M HN 0.068 nan 8.290 nan 0.000 0.497 15 L N 0.775 121.988 121.223 -0.016 0.000 2.559 15 L HA 0.069 4.411 4.340 0.003 0.000 0.274 15 L C 1.448 178.307 176.870 -0.018 0.000 1.205 15 L CA 0.535 55.368 54.840 -0.011 0.000 0.907 15 L CB -0.213 41.839 42.059 -0.011 0.000 1.153 15 L HN 0.675 nan 8.230 nan 0.000 0.490 16 G N 2.314 111.106 108.800 -0.012 0.000 2.168 16 G HA2 -0.273 3.689 3.960 0.003 0.000 0.263 16 G HA3 -0.273 3.689 3.960 0.003 0.000 0.263 16 G C 1.041 175.932 174.900 -0.015 0.000 0.977 16 G CA 0.253 45.344 45.100 -0.015 0.000 0.659 16 G HN 0.625 nan 8.290 nan 0.000 0.533 17 K N -0.195 120.197 120.400 -0.013 0.000 2.348 17 K HA 0.188 4.510 4.320 0.003 0.000 0.194 17 K C 1.693 178.288 176.600 -0.009 0.000 1.052 17 K CA 0.077 56.356 56.287 -0.012 0.000 1.004 17 K CB 0.369 32.860 32.500 -0.014 0.000 0.873 17 K HN 0.507 nan 8.250 nan 0.000 0.523 26 Q N 2.901 122.682 119.800 -0.031 0.000 2.286 26 Q HA 0.328 4.670 4.340 0.003 0.000 0.290 26 Q C 0.202 176.177 176.000 -0.041 0.000 1.049 26 Q CA 0.929 56.706 55.803 -0.042 0.000 0.923 26 Q CB 0.605 29.314 28.738 -0.048 0.000 1.183 26 Q HN 0.564 nan 8.270 nan 0.000 0.383 27 T N 0.509 115.031 114.554 -0.053 0.000 2.937 27 T HA 0.232 4.584 4.350 0.003 0.000 0.283 27 T C 0.807 175.455 174.700 -0.085 0.000 1.012 27 T CA -0.891 61.174 62.100 -0.058 0.000 0.997 27 T CB 0.786 69.621 68.868 -0.056 0.000 1.136 27 T HN 0.626 nan 8.240 nan 0.000 0.551 28 L N 1.025 122.192 121.223 -0.093 0.000 2.046 28 L HA 0.047 4.389 4.340 0.003 0.000 0.208 28 L C 2.761 179.516 176.870 -0.192 0.000 1.077 28 L CA 2.286 57.043 54.840 -0.139 0.000 0.747 28 L CB -1.219 40.769 42.059 -0.118 0.000 0.896 28 L HN 0.881 nan 8.230 nan 0.000 0.432 29 S N -0.819 114.786 115.700 -0.160 0.000 2.383 29 S HA -0.209 4.262 4.470 0.003 0.000 0.229 29 S C 1.709 176.200 174.600 -0.181 0.000 1.030 29 S CA 1.520 59.607 58.200 -0.188 0.000 1.002 29 S CB -0.486 62.647 63.200 -0.111 0.000 0.829 29 S HN 0.605 nan 8.310 nan 0.000 0.467 30 D N 1.172 121.495 120.400 -0.128 0.000 2.123 30 D HA -0.058 4.584 4.640 0.003 0.000 0.196 30 D C 1.850 178.088 176.300 -0.105 0.000 0.992 30 D CA 1.197 55.138 54.000 -0.098 0.000 0.833 30 D CB -0.363 40.388 40.800 -0.082 0.000 0.954 30 D HN 0.474 nan 8.370 nan 0.000 0.455 31 I N 0.943 121.420 120.570 -0.156 0.000 2.202 31 I HA -0.213 3.959 4.170 0.003 0.000 0.242 31 I C 2.237 178.213 176.117 -0.234 0.000 1.091 31 I CA 1.015 62.205 61.300 -0.183 0.000 1.368 31 I CB -0.241 37.569 38.000 -0.316 0.000 1.058 31 I HN -0.016 nan 8.210 nan 0.000 0.410 32 E N 0.468 120.446 120.200 -0.369 0.000 2.058 32 E HA -0.256 4.095 4.350 0.003 0.000 0.194 32 E C 2.259 178.615 176.600 -0.406 0.000 0.997 32 E CA 1.056 57.120 56.400 -0.559 0.000 0.801 32 E CB -0.122 28.911 29.700 -1.111 0.000 0.746 32 E HN 0.435 nan 8.360 nan 0.000 0.450 33 Q N -0.001 119.623 119.800 -0.293 0.000 2.084 33 Q HA -0.199 4.142 4.340 0.003 0.000 0.202 33 Q C 2.135 178.118 176.000 -0.028 0.000 0.978 33 Q CA 1.663 57.402 55.803 -0.106 0.000 0.844 33 Q CB -0.543 28.159 28.738 -0.060 0.000 0.898 33 Q HN 0.455 nan 8.270 nan 0.000 0.426 34 H N 0.698 119.706 119.070 -0.104 0.000 2.321 34 H HA -0.044 4.513 4.556 0.003 0.000 0.300 34 H C 2.018 177.319 175.328 -0.044 0.000 1.087 34 H CA 1.655 57.663 56.048 -0.066 0.000 1.319 34 H CB -0.309 29.407 29.762 -0.078 0.000 1.379 34 H HN 0.110 nan 8.280 nan 0.000 0.501 35 L N -0.024 121.053 121.223 -0.244 0.000 2.083 35 L HA -0.175 4.166 4.340 0.003 0.000 0.209 35 L C 2.821 179.617 176.870 -0.123 0.000 1.083 35 L CA 1.705 56.402 54.840 -0.238 0.000 0.752 35 L CB -0.523 41.474 42.059 -0.102 0.000 0.899 35 L HN 0.447 nan 8.230 nan 0.000 0.433 36 Q N -0.060 119.719 119.800 -0.036 0.000 2.084 36 Q HA -0.251 4.091 4.340 0.003 0.000 0.202 36 Q C 2.225 178.231 176.000 0.011 0.000 0.978 36 Q CA 1.593 57.428 55.803 0.052 0.000 0.844 36 Q CB 0.045 28.881 28.738 0.163 0.000 0.898 36 Q HN 0.543 nan 8.270 nan 0.000 0.426 37 Q N -0.491 119.292 119.800 -0.028 0.000 2.084 37 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 37 Q C 2.238 178.207 176.000 -0.050 0.000 0.978 37 Q CA 1.475 57.264 55.803 -0.024 0.000 0.844 37 Q CB -0.146 28.583 28.738 -0.015 0.000 0.898 37 Q HN 0.268 nan 8.270 nan 0.000 0.426 38 S N 0.209 115.826 115.700 -0.139 0.000 2.368 38 S HA -0.146 4.326 4.470 0.003 0.000 0.224 38 S C 1.987 176.566 174.600 -0.036 0.000 1.029 38 S CA 1.090 59.214 58.200 -0.127 0.000 0.988 38 S CB -0.172 62.867 63.200 -0.269 0.000 0.838 38 S HN 0.445 nan 8.310 nan 0.000 0.462 39 A N 0.933 123.742 122.820 -0.018 0.000 1.873 39 A HA -0.084 4.238 4.320 0.003 0.000 0.215 39 A C 2.118 179.769 177.584 0.112 0.000 1.186 39 A CA 1.517 53.591 52.037 0.062 0.000 0.616 39 A CB -0.799 18.242 19.000 0.068 0.000 0.823 39 A HN 0.701 nan 8.150 nan 0.000 0.442 40 Q N -0.742 119.100 119.800 0.068 0.000 2.364 40 Q HA 0.022 4.364 4.340 0.003 0.000 0.207 40 Q C 2.104 178.125 176.000 0.035 0.000 0.970 40 Q CA 0.851 56.686 55.803 0.055 0.000 0.888 40 Q CB -0.276 28.487 28.738 0.042 0.000 0.951 40 Q HN 0.689 nan 8.270 nan 0.000 0.469 41 A N 0.553 123.393 122.820 0.032 0.000 2.067 41 A HA -0.110 4.212 4.320 0.003 0.000 0.217 41 A C 1.641 179.245 177.584 0.034 0.000 1.156 41 A CA 0.698 52.749 52.037 0.023 0.000 0.683 41 A CB 0.089 19.099 19.000 0.017 0.000 0.808 41 A HN 0.267 nan 8.150 nan 0.000 0.455 42 Q N -1.604 118.237 119.800 0.070 0.000 2.319 42 Q HA 0.290 4.632 4.340 0.003 0.000 0.202 42 Q C 0.919 176.955 176.000 0.059 0.000 0.896 42 Q CA 0.319 56.188 55.803 0.109 0.000 0.942 42 Q CB 0.410 29.266 28.738 0.196 0.000 1.083 42 Q HN 0.799 nan 8.270 nan 0.000 0.510 43 G N 0.283 109.074 108.800 -0.016 0.000 2.141 43 G HA2 -0.274 3.688 3.960 0.003 0.000 0.231 43 G HA3 -0.274 3.688 3.960 0.003 0.000 0.231 43 G C -0.542 174.163 174.900 -0.326 0.000 0.984 43 G CA -0.309 44.685 45.100 -0.176 0.000 0.660 43 G HN 0.293 nan 8.290 nan 0.000 0.525 44 Y N 0.554 120.853 120.300 -0.002 0.000 2.352 44 Y HA 0.576 5.127 4.550 0.003 0.000 0.339 44 Y C 0.539 176.446 175.900 0.012 0.000 0.992 44 Y CA -0.849 57.254 58.100 0.005 0.000 1.100 44 Y CB 1.355 39.817 38.460 0.003 0.000 1.192 44 Y HN 0.260 nan 8.280 nan 0.000 0.458 45 E N 3.864 124.152 120.200 0.147 0.000 2.354 45 E HA 0.442 4.794 4.350 0.003 0.000 0.269 45 E C -1.638 175.036 176.600 0.122 0.000 1.036 45 E CA -0.478 55.981 56.400 0.099 0.000 0.876 45 E CB 0.818 30.554 29.700 0.061 0.000 1.009 45 E HN 0.679 nan 8.360 nan 0.000 0.416 46 L N 4.305 125.588 121.223 0.100 0.000 2.438 46 L HA 0.443 4.785 4.340 0.003 0.000 0.270 46 L C -1.580 175.344 176.870 0.091 0.000 0.972 46 L CA -0.705 54.202 54.840 0.111 0.000 0.831 46 L CB 1.697 43.829 42.059 0.122 0.000 1.273 46 L HN 0.569 nan 8.230 nan 0.000 0.405 47 D N 3.086 123.532 120.400 0.076 0.000 2.228 47 D HA 0.481 5.123 4.640 0.003 0.000 0.247 47 D C -1.372 174.981 176.300 0.088 0.000 0.995 47 D CA 0.278 54.273 54.000 -0.008 0.000 0.903 47 D CB 1.912 42.702 40.800 -0.018 0.000 1.205 47 D HN 0.401 nan 8.370 nan 0.000 0.459 48 Y N -0.728 119.631 120.300 0.099 0.000 2.553 48 Y HA 0.773 5.325 4.550 0.003 0.000 0.347 48 Y C -1.583 174.440 175.900 0.205 0.000 1.019 48 Y CA -1.563 56.605 58.100 0.114 0.000 1.032 48 Y CB 1.542 40.029 38.460 0.044 0.000 1.284 48 Y HN 0.276 nan 8.280 nan 0.000 0.466 49 F N 1.888 121.975 119.950 0.229 0.000 2.665 49 F HA 0.542 5.070 4.527 0.001 0.000 0.308 49 F C -1.837 174.039 175.800 0.127 0.000 1.112 49 F CA -0.395 57.690 58.000 0.142 0.000 0.972 49 F CB 2.148 41.184 39.000 0.060 0.000 1.295 49 F HN 0.772 nan 8.300 nan 0.000 0.440 50 Q N 3.850 123.220 119.800 -0.716 0.000 2.315 50 Q HA 0.821 5.163 4.340 0.003 0.000 0.273 50 Q C -2.144 173.431 176.000 -0.708 0.000 1.053 50 Q CA -0.654 54.874 55.803 -0.458 0.000 0.817 50 Q CB 2.365 30.975 28.738 -0.213 0.000 1.326 50 Q HN 1.124 nan 8.270 nan 0.000 0.423 51 A N 2.974 125.609 122.820 -0.308 0.000 2.612 51 A HA 0.540 4.862 4.320 0.003 0.000 0.293 51 A C -0.741 176.850 177.584 0.011 0.000 1.075 51 A CA -0.573 51.377 52.037 -0.145 0.000 0.680 51 A CB 1.163 20.179 19.000 0.027 0.000 1.279 51 A HN 0.777 nan 8.150 nan 0.000 0.411 52 N N 0.182 118.902 118.700 0.034 0.000 2.235 52 N HA 0.254 4.996 4.740 0.003 0.000 0.209 52 N C 0.248 175.873 175.510 0.190 0.000 1.122 52 N CA 0.943 54.016 53.050 0.040 0.000 0.845 52 N CB 1.247 39.732 38.487 -0.004 0.000 1.004 52 N HN 0.888 nan 8.380 nan 0.000 0.499 53 G N -0.497 108.482 108.800 0.297 0.000 2.659 53 G HA2 0.272 4.233 3.960 0.003 0.000 0.296 53 G HA3 0.272 4.233 3.960 0.003 0.000 0.296 53 G C 0.305 175.355 174.900 0.251 0.000 1.369 53 G CA -0.391 44.921 45.100 0.354 0.000 0.937 53 G HN -0.104 nan 8.290 nan 0.000 0.485 54 E N -0.044 120.134 120.200 -0.036 0.000 2.058 54 E HA -0.184 4.168 4.350 0.003 0.000 0.194 54 E C 1.944 178.481 176.600 -0.106 0.000 0.997 54 E CA 1.531 57.784 56.400 -0.245 0.000 0.801 54 E CB 0.206 29.651 29.700 -0.425 0.000 0.746 54 E HN 0.745 nan 8.360 nan 0.000 0.450 55 E N 0.421 120.587 120.200 -0.058 0.000 2.058 55 E HA -0.195 4.157 4.350 0.003 0.000 0.194 55 E C 2.064 178.649 176.600 -0.025 0.000 0.997 55 E CA 1.484 57.854 56.400 -0.051 0.000 0.801 55 E CB 0.077 29.763 29.700 -0.023 0.000 0.746 55 E HN 0.028 nan 8.360 nan 0.000 0.450 56 S N 0.496 116.233 115.700 0.063 0.000 2.368 56 S HA -0.135 4.337 4.470 0.003 0.000 0.225 56 S C 1.950 176.628 174.600 0.130 0.000 1.030 56 S CA 1.026 59.314 58.200 0.146 0.000 0.999 56 S CB -0.220 63.156 63.200 0.294 0.000 0.844 56 S HN 0.261 nan 8.310 nan 0.000 0.459 57 L N 0.788 122.110 121.223 0.166 0.000 2.056 57 L HA -0.067 4.275 4.340 0.003 0.000 0.207 57 L C 2.221 179.036 176.870 -0.092 0.000 1.078 57 L CA 1.119 56.037 54.840 0.129 0.000 0.749 57 L CB -0.521 41.634 42.059 0.160 0.000 0.901 57 L HN 0.291 nan 8.230 nan 0.000 0.433 58 I N -0.104 120.364 120.570 -0.170 0.000 2.226 58 I HA -0.305 3.867 4.170 0.003 0.000 0.245 58 I C 2.073 177.872 176.117 -0.529 0.000 1.100 58 I CA 1.590 62.672 61.300 -0.364 0.000 1.374 58 I CB -0.439 37.344 38.000 -0.362 0.000 1.057 58 I HN 0.342 nan 8.210 nan 0.000 0.413 59 N N 0.308 118.801 118.700 -0.344 0.000 2.149 59 N HA -0.245 4.497 4.740 0.003 0.000 0.188 59 N C 1.965 177.323 175.510 -0.252 0.000 1.019 59 N CA 0.842 53.733 53.050 -0.265 0.000 0.857 59 N CB -0.065 38.333 38.487 -0.148 0.000 0.997 59 N HN 0.140 nan 8.380 nan 0.000 0.426 60 R N 1.404 121.699 120.500 -0.341 0.000 2.092 60 R HA 0.076 4.418 4.340 0.003 0.000 0.231 60 R C 1.778 177.949 176.300 -0.214 0.000 1.119 60 R CA 0.939 56.791 56.100 -0.412 0.000 0.970 60 R CB -0.358 29.455 30.300 -0.812 0.000 0.864 60 R HN 0.245 nan 8.270 nan 0.000 0.440 61 I N -0.653 119.808 120.570 -0.181 0.000 2.202 61 I HA -0.280 3.892 4.170 0.003 0.000 0.242 61 I C 1.902 178.047 176.117 0.045 0.000 1.091 61 I CA 1.623 62.876 61.300 -0.078 0.000 1.368 61 I CB -0.373 37.562 38.000 -0.109 0.000 1.058 61 I HN 0.364 nan 8.210 nan 0.000 0.410 62 H N 0.155 119.187 119.070 -0.063 0.000 2.387 62 H HA -0.187 4.370 4.556 0.003 0.000 0.299 62 H C 2.147 177.487 175.328 0.021 0.000 1.090 62 H CA 0.919 56.941 56.048 -0.043 0.000 1.332 62 H CB 0.011 29.727 29.762 -0.076 0.000 1.386 62 H HN 0.425 nan 8.280 nan 0.000 0.516 63 Q N 0.190 120.050 119.800 0.100 0.000 2.291 63 Q HA -0.055 4.287 4.340 0.003 0.000 0.205 63 Q C 2.320 178.361 176.000 0.067 0.000 0.970 63 Q CA 0.789 56.625 55.803 0.054 0.000 0.876 63 Q CB 0.176 28.893 28.738 -0.035 0.000 0.935 63 Q HN 0.454 nan 8.270 nan 0.000 0.455 64 A N 0.379 123.246 122.820 0.078 0.000 2.123 64 A HA -0.011 4.311 4.320 0.003 0.000 0.214 64 A C 0.537 178.200 177.584 0.133 0.000 1.152 64 A CA -0.368 51.716 52.037 0.079 0.000 0.728 64 A CB -0.375 18.663 19.000 0.064 0.000 0.814 64 A HN 0.420 nan 8.150 nan 0.000 0.464 65 F N 1.299 121.257 119.950 0.013 0.000 2.612 65 F HA 0.027 4.555 4.527 0.002 0.000 0.389 65 F C 1.133 176.935 175.800 0.005 0.000 1.055 65 F CA 1.247 59.252 58.000 0.008 0.000 1.232 65 F CB 0.166 39.163 39.000 -0.005 0.000 1.044 65 F HN 0.533 nan 8.300 nan 0.000 0.560 66 Q N 2.192 121.661 119.800 -0.551 0.000 2.362 66 Q HA -0.335 4.007 4.340 0.003 0.000 0.220 66 Q C 0.409 176.286 176.000 -0.205 0.000 0.713 66 Q CA 1.345 56.847 55.803 -0.501 0.000 1.345 66 Q CB -1.746 26.579 28.738 -0.688 0.000 1.570 66 Q HN 0.939 nan 8.270 nan 0.000 0.701 67 N N -1.761 116.880 118.700 -0.099 0.000 2.082 67 N HA 0.049 4.791 4.740 0.003 0.000 0.228 67 N C -0.395 175.118 175.510 0.005 0.000 1.341 67 N CA -0.068 52.958 53.050 -0.040 0.000 0.873 67 N CB 1.215 39.686 38.487 -0.026 0.000 1.137 67 N HN -0.079 nan 8.380 nan 0.000 0.505 68 T N 0.827 115.394 114.554 0.022 0.000 2.841 68 T HA 0.292 4.644 4.350 0.003 0.000 0.283 68 T C -0.125 174.624 174.700 0.082 0.000 1.000 68 T CA -0.545 61.594 62.100 0.066 0.000 0.977 68 T CB 2.501 71.415 68.868 0.076 0.000 0.979 68 T HN -0.006 nan 8.240 nan 0.000 0.446 69 D N 0.904 121.380 120.400 0.127 0.000 2.366 69 D HA 0.181 4.822 4.640 0.003 0.000 0.205 69 D C -0.208 176.235 176.300 0.238 0.000 1.022 69 D CA 0.538 54.632 54.000 0.157 0.000 0.868 69 D CB 0.689 41.592 40.800 0.171 0.000 0.953 69 D HN 0.316 nan 8.370 nan 0.000 0.514 70 F N 0.508 120.513 119.950 0.091 0.000 2.688 70 F HA 0.393 4.922 4.527 0.003 0.000 0.308 70 F C -1.773 174.106 175.800 0.132 0.000 1.117 70 F CA -0.868 57.200 58.000 0.113 0.000 0.976 70 F CB 1.720 40.771 39.000 0.085 0.000 1.291 70 F HN -0.364 nan 8.300 nan 0.000 0.439 71 I N 5.498 126.207 120.570 0.232 0.000 2.498 71 I HA 0.488 4.660 4.170 0.003 0.000 0.290 71 I C -1.044 175.322 176.117 0.416 0.000 1.032 71 I CA -0.680 60.788 61.300 0.280 0.000 1.073 71 I CB 2.115 40.202 38.000 0.145 0.000 1.251 71 I HN 0.364 nan 8.210 nan 0.000 0.426 72 I N 7.162 127.945 120.570 0.354 0.000 2.382 72 I HA 0.482 4.654 4.170 0.003 0.000 0.286 72 I C -0.693 175.582 176.117 0.264 0.000 1.002 72 I CA -0.426 61.076 61.300 0.337 0.000 1.135 72 I CB 1.848 40.033 38.000 0.308 0.000 1.288 72 I HN 0.420 nan 8.210 nan 0.000 0.448 73 I N 6.674 127.380 120.570 0.228 0.000 2.533 73 I HA 0.400 4.572 4.170 0.003 0.000 0.290 73 I C -1.253 174.903 176.117 0.065 0.000 1.056 73 I CA -0.474 60.916 61.300 0.151 0.000 1.057 73 I CB 1.739 39.780 38.000 0.068 0.000 1.240 73 I HN 0.497 nan 8.210 nan 0.000 0.423 74 N N 9.536 128.276 118.700 0.067 0.000 2.621 74 N HA 0.396 5.138 4.740 0.003 0.000 0.237 74 N C -2.126 173.378 175.510 -0.010 0.000 0.997 74 N CA -2.410 50.586 53.050 -0.090 0.000 0.918 74 N CB 1.568 40.069 38.487 0.023 0.000 1.122 74 N HN 0.386 nan 8.380 nan 0.000 0.510 75 P HA 0.106 nan 4.420 nan 0.000 0.245 75 P C 0.842 178.208 177.300 0.109 0.000 1.212 75 P CA 0.528 63.693 63.100 0.107 0.000 0.774 75 P CB 0.141 31.926 31.700 0.143 0.000 0.999 76 G N 1.160 110.029 108.800 0.115 0.000 2.566 76 G HA2 -0.352 3.610 3.960 0.003 0.000 0.280 76 G HA3 -0.352 3.610 3.960 0.003 0.000 0.280 76 G C 1.175 176.129 174.900 0.089 0.000 1.225 76 G CA 0.510 45.667 45.100 0.095 0.000 0.966 76 G HN 0.348 nan 8.290 nan 0.000 0.560 77 A N -1.438 121.378 122.820 -0.007 0.000 2.070 77 A HA 0.271 4.593 4.320 0.003 0.000 0.220 77 A C 2.133 179.819 177.584 0.171 0.000 1.159 77 A CA 2.394 54.496 52.037 0.108 0.000 0.656 77 A CB -0.435 18.599 19.000 0.057 0.000 0.800 77 A HN 0.839 nan 8.150 nan 0.000 0.453 78 F N 0.000 120.003 119.950 0.088 0.000 2.408 78 F HA -0.072 4.457 4.527 0.002 0.000 0.300 78 F C 2.606 178.444 175.800 0.064 0.000 1.090 78 F CA 1.045 59.093 58.000 0.080 0.000 1.427 78 F CB -1.468 37.568 39.000 0.060 0.000 1.070 78 F HN 0.252 nan 8.300 nan 0.000 0.549 79 T N -1.270 113.361 114.554 0.129 0.000 2.881 79 T HA -0.174 4.178 4.350 0.003 0.000 0.270 79 T C 1.846 176.553 174.700 0.010 0.000 1.068 79 T CA 1.497 63.612 62.100 0.025 0.000 1.131 79 T CB -0.241 68.587 68.868 -0.067 0.000 0.871 79 T HN 0.317 nan 8.240 nan 0.000 0.479 80 H N -0.181 119.066 119.070 0.295 0.000 2.544 80 H HA 0.206 4.764 4.556 0.003 0.000 0.269 80 H C 2.371 177.909 175.328 0.350 0.000 0.970 80 H CA 1.551 57.764 56.048 0.275 0.000 1.219 80 H CB 0.021 29.930 29.762 0.245 0.000 1.421 80 H HN 0.579 nan 8.280 nan 0.000 0.555 81 T N -3.539 111.304 114.554 0.482 0.000 2.954 81 T HA 0.111 4.463 4.350 0.003 0.000 0.252 81 T C 1.027 175.871 174.700 0.239 0.000 0.983 81 T CA -0.194 62.152 62.100 0.409 0.000 0.941 81 T CB -0.025 69.021 68.868 0.297 0.000 1.141 81 T HN 0.002 nan 8.240 nan 0.000 0.500 82 S N 1.695 117.515 115.700 0.200 0.000 2.642 82 S HA 0.411 4.883 4.470 0.003 0.000 0.309 82 S C 1.162 175.686 174.600 -0.127 0.000 1.125 82 S CA -0.543 57.620 58.200 -0.060 0.000 1.055 82 S CB 0.002 63.094 63.200 -0.179 0.000 1.157 82 S HN 0.289 nan 8.310 nan 0.000 0.513 83 V N 4.926 124.630 119.914 -0.349 0.000 2.548 83 V HA -0.107 4.015 4.120 0.003 0.000 0.249 83 V C 2.620 178.600 176.094 -0.190 0.000 1.055 83 V CA 1.923 64.001 62.300 -0.371 0.000 1.065 83 V CB -1.010 30.519 31.823 -0.491 0.000 0.681 83 V HN 0.864 nan 8.190 nan 0.000 0.462 84 A N 0.087 122.792 122.820 -0.192 0.000 1.933 84 A HA -0.176 4.146 4.320 0.003 0.000 0.218 84 A C 2.169 179.668 177.584 -0.141 0.000 1.175 84 A CA 1.852 53.795 52.037 -0.157 0.000 0.628 84 A CB -0.472 18.420 19.000 -0.179 0.000 0.814 84 A HN 0.511 nan 8.150 nan 0.000 0.444 85 I N -1.170 119.306 120.570 -0.156 0.000 2.353 85 I HA -0.184 3.988 4.170 0.003 0.000 0.248 85 I C 2.651 178.701 176.117 -0.111 0.000 1.119 85 I CA 1.158 62.375 61.300 -0.138 0.000 1.417 85 I CB -0.279 37.647 38.000 -0.123 0.000 1.078 85 I HN 0.398 nan 8.210 nan 0.000 0.421 86 R N 1.268 121.730 120.500 -0.062 0.000 2.080 86 R HA -0.230 4.112 4.340 0.003 0.000 0.236 86 R C 1.690 177.980 176.300 -0.017 0.000 1.137 86 R CA 2.331 58.425 56.100 -0.010 0.000 0.943 86 R CB -0.310 30.026 30.300 0.061 0.000 0.846 86 R HN 0.259 nan 8.270 nan 0.000 0.431 87 D N 0.231 120.612 120.400 -0.031 0.000 2.218 87 D HA -0.096 4.546 4.640 0.003 0.000 0.204 87 D C 1.690 177.985 176.300 -0.009 0.000 0.976 87 D CA 1.323 55.311 54.000 -0.019 0.000 0.853 87 D CB -0.167 40.613 40.800 -0.033 0.000 0.939 87 D HN 0.434 nan 8.370 nan 0.000 0.481 88 A N 0.534 123.343 122.820 -0.018 0.000 1.873 88 A HA -0.086 4.236 4.320 0.003 0.000 0.215 88 A C 2.341 179.926 177.584 0.002 0.000 1.186 88 A CA 0.761 52.816 52.037 0.030 0.000 0.616 88 A CB -0.714 18.241 19.000 -0.074 0.000 0.823 88 A HN 0.192 nan 8.150 nan 0.000 0.442 89 L N -0.601 120.579 121.223 -0.072 0.000 2.083 89 L HA -0.159 4.183 4.340 0.003 0.000 0.209 89 L C 2.515 179.399 176.870 0.022 0.000 1.083 89 L CA 0.952 55.737 54.840 -0.091 0.000 0.752 89 L CB -0.482 41.375 42.059 -0.337 0.000 0.899 89 L HN 0.365 nan 8.230 nan 0.000 0.433 90 L N -0.586 120.659 121.223 0.037 0.000 2.093 90 L HA -0.146 4.196 4.340 0.003 0.000 0.208 90 L C 2.839 179.723 176.870 0.023 0.000 1.085 90 L CA 0.944 55.819 54.840 0.059 0.000 0.755 90 L CB -0.675 41.417 42.059 0.054 0.000 0.904 90 L HN 0.229 nan 8.230 nan 0.000 0.435 91 A N 0.059 122.870 122.820 -0.015 0.000 1.972 91 A HA -0.138 4.184 4.320 0.003 0.000 0.219 91 A C 2.125 179.631 177.584 -0.130 0.000 1.169 91 A CA 1.802 53.785 52.037 -0.090 0.000 0.635 91 A CB -0.661 18.256 19.000 -0.138 0.000 0.810 91 A HN 0.351 nan 8.150 nan 0.000 0.446 92 V N -4.429 115.468 119.914 -0.027 0.000 3.608 92 V HA 0.185 4.307 4.120 0.003 0.000 0.269 92 V C 0.770 177.011 176.094 0.245 0.000 1.245 92 V CA 0.616 62.984 62.300 0.114 0.000 1.138 92 V CB -0.907 31.032 31.823 0.194 0.000 0.841 92 V HN 0.529 nan 8.190 nan 0.000 0.451 93 S N 0.739 116.523 115.700 0.139 0.000 3.631 93 S HA -0.161 4.311 4.470 0.003 0.000 0.366 93 S C -0.072 174.592 174.600 0.106 0.000 0.993 93 S CA 1.084 59.359 58.200 0.124 0.000 1.167 93 S CB -1.823 61.459 63.200 0.136 0.000 0.909 93 S HN 0.745 nan 8.310 nan 0.000 0.478 94 I N 2.372 122.999 120.570 0.096 0.000 2.389 94 I HA 0.354 4.526 4.170 0.003 0.000 0.288 94 I C -1.840 174.271 176.117 -0.011 0.000 0.999 94 I CA -2.364 58.959 61.300 0.039 0.000 1.129 94 I CB 1.716 39.750 38.000 0.056 0.000 1.288 94 I HN -0.020 nan 8.210 nan 0.000 0.444 95 P HA 0.150 nan 4.420 nan 0.000 0.269 95 P C -1.142 175.798 177.300 -0.601 0.000 1.209 95 P CA 0.224 63.103 63.100 -0.369 0.000 0.776 95 P CB 0.491 31.917 31.700 -0.456 0.000 0.876 96 F N 0.524 120.197 119.950 -0.461 0.000 2.626 96 F HA 0.719 5.249 4.527 0.004 0.000 0.311 96 F C -1.316 174.479 175.800 -0.008 0.000 1.088 96 F CA -1.546 56.296 58.000 -0.263 0.000 0.949 96 F CB 1.142 40.088 39.000 -0.090 0.000 1.322 96 F HN 0.074 nan 8.300 nan 0.000 0.461 97 I N 1.810 122.566 120.570 0.310 0.000 2.433 97 I HA 0.310 4.482 4.170 0.003 0.000 0.292 97 I C -0.743 175.524 176.117 0.249 0.000 1.001 97 I CA -0.687 60.717 61.300 0.172 0.000 1.119 97 I CB 2.017 40.152 38.000 0.225 0.000 1.289 97 I HN 0.787 nan 8.210 nan 0.000 0.438 98 E N 5.976 126.268 120.200 0.154 0.000 2.227 98 E HA 0.520 4.872 4.350 0.003 0.000 0.282 98 E C -1.612 174.968 176.600 -0.034 0.000 1.015 98 E CA -0.509 55.969 56.400 0.130 0.000 0.823 98 E CB 1.550 31.363 29.700 0.187 0.000 1.081 98 E HN 0.335 nan 8.360 nan 0.000 0.396 99 V N 5.078 124.874 119.914 -0.196 0.000 2.680 99 V HA 0.368 4.490 4.120 0.003 0.000 0.309 99 V C -0.703 175.062 176.094 -0.547 0.000 1.052 99 V CA -0.800 61.311 62.300 -0.316 0.000 0.908 99 V CB 1.889 33.441 31.823 -0.453 0.000 1.001 99 V HN 0.717 nan 8.190 nan 0.000 0.431 100 H N 4.230 123.221 119.070 -0.131 0.000 2.759 100 H HA 0.441 4.999 4.556 0.003 0.000 0.354 100 H C 0.403 175.677 175.328 -0.091 0.000 1.074 100 H CA -0.539 55.459 56.048 -0.085 0.000 1.226 100 H CB 2.448 32.189 29.762 -0.035 0.000 1.648 100 H HN 0.464 nan 8.280 nan 0.000 0.529 101 L N 1.420 122.670 121.223 0.044 0.000 2.056 101 L HA -0.107 4.235 4.340 0.003 0.000 0.207 101 L C 1.300 178.201 176.870 0.052 0.000 1.078 101 L CA 1.134 55.993 54.840 0.031 0.000 0.749 101 L CB -0.159 41.939 42.059 0.066 0.000 0.901 101 L HN 0.431 nan 8.230 nan 0.000 0.433 102 S N -0.759 114.982 115.700 0.068 0.000 2.713 102 S HA 0.181 4.653 4.470 0.003 0.000 0.283 102 S C 0.044 174.665 174.600 0.035 0.000 1.161 102 S CA -0.831 57.394 58.200 0.042 0.000 0.999 102 S CB 1.279 64.495 63.200 0.026 0.000 1.039 102 S HN 0.141 nan 8.310 nan 0.000 0.548 103 N N 1.466 120.178 118.700 0.020 0.000 2.448 103 N HA 0.079 4.821 4.740 0.003 0.000 0.250 103 N C 1.275 176.759 175.510 -0.043 0.000 1.136 103 N CA -0.283 52.780 53.050 0.021 0.000 0.953 103 N CB 0.641 39.153 38.487 0.042 0.000 1.251 103 N HN 0.679 nan 8.380 nan 0.000 0.502 104 V N 2.191 122.016 119.914 -0.149 0.000 2.688 104 V HA -0.192 3.930 4.120 0.003 0.000 0.256 104 V C 1.054 176.986 176.094 -0.270 0.000 1.084 104 V CA 1.535 63.678 62.300 -0.262 0.000 1.103 104 V CB -1.076 30.509 31.823 -0.396 0.000 0.688 104 V HN 0.594 nan 8.190 nan 0.000 0.480 105 H N 0.808 119.846 119.070 -0.053 0.000 2.551 105 H HA 0.544 5.102 4.556 0.003 0.000 0.266 105 H C 2.025 177.303 175.328 -0.083 0.000 0.977 105 H CA 0.879 56.833 56.048 -0.157 0.000 1.163 105 H CB 0.008 29.631 29.762 -0.233 0.000 1.381 105 H HN 0.587 nan 8.280 nan 0.000 0.581 106 A N 0.429 123.276 122.820 0.046 0.000 2.379 106 A HA 0.228 4.550 4.320 0.003 0.000 0.236 106 A C 1.056 178.646 177.584 0.010 0.000 1.272 106 A CA -0.214 51.842 52.037 0.032 0.000 0.886 106 A CB 0.119 19.129 19.000 0.017 0.000 0.962 106 A HN 0.201 nan 8.150 nan 0.000 0.504 107 R N -0.355 120.140 120.500 -0.008 0.000 3.287 107 R HA 0.474 4.816 4.340 0.003 0.000 0.221 107 R C -0.687 175.498 176.300 -0.191 0.000 1.684 107 R CA -0.963 55.073 56.100 -0.107 0.000 0.976 107 R CB -0.024 30.171 30.300 -0.175 0.000 2.102 107 R HN 0.197 nan 8.270 nan 0.000 0.541 108 E N 1.645 121.597 120.200 -0.414 0.000 2.415 108 E HA -0.006 4.346 4.350 0.003 0.000 0.262 108 E C -1.879 174.247 176.600 -0.790 0.000 1.038 108 E CA -0.876 55.180 56.400 -0.574 0.000 0.921 108 E CB 0.251 29.443 29.700 -0.847 0.000 0.950 108 E HN 0.239 nan 8.360 nan 0.000 0.438 109 P HA -0.191 nan 4.420 nan 0.000 0.217 109 P C 0.753 177.629 177.300 -0.707 0.000 1.148 109 P CA 1.083 63.629 63.100 -0.923 0.000 0.828 109 P CB -0.023 31.452 31.700 -0.374 0.000 0.783 110 F N -0.786 118.940 119.950 -0.374 0.000 2.451 110 F HA 0.019 4.548 4.527 0.003 0.000 0.299 110 F C 1.561 177.130 175.800 -0.385 0.000 1.101 110 F CA 0.643 58.472 58.000 -0.285 0.000 1.436 110 F CB -1.236 37.637 39.000 -0.212 0.000 1.074 110 F HN -0.224 nan 8.300 nan 0.000 0.553 111 R N -0.326 119.713 120.500 -0.769 0.000 2.310 111 R HA 0.088 4.430 4.340 0.003 0.000 0.202 111 R C 1.270 177.481 176.300 -0.148 0.000 0.933 111 R CA 0.438 56.065 56.100 -0.788 0.000 1.054 111 R CB -0.619 29.247 30.300 -0.724 0.000 0.985 111 R HN 0.562 nan 8.270 nan 0.000 0.489 112 H N -1.346 117.628 119.070 -0.160 0.000 2.529 112 H HA -0.004 4.554 4.556 0.003 0.000 0.277 112 H C 0.556 175.928 175.328 0.073 0.000 0.999 112 H CA 0.069 56.100 56.048 -0.029 0.000 1.256 112 H CB 0.282 30.061 29.762 0.029 0.000 1.402 112 H HN 0.090 nan 8.280 nan 0.000 0.566 113 H N 0.799 119.948 119.070 0.132 0.000 2.463 113 H HA 0.366 4.924 4.556 0.003 0.000 0.332 113 H C -0.886 174.503 175.328 0.102 0.000 1.127 113 H CA -0.224 55.866 56.048 0.070 0.000 1.238 113 H CB 1.877 31.629 29.762 -0.017 0.000 1.478 113 H HN 0.069 nan 8.280 nan 0.000 0.499 114 S N 3.696 119.237 115.700 -0.265 0.000 2.549 114 S HA 0.296 4.768 4.470 0.003 0.000 0.280 114 S C -0.721 173.747 174.600 -0.220 0.000 1.109 114 S CA -0.567 57.593 58.200 -0.065 0.000 0.905 114 S CB 0.735 63.936 63.200 0.001 0.000 1.081 114 S HN 0.567 nan 8.310 nan 0.000 0.477 115 Y N 3.122 123.523 120.300 0.168 0.000 2.457 115 Y HA 0.434 4.986 4.550 0.003 0.000 0.263 115 Y C 1.158 177.130 175.900 0.120 0.000 1.164 115 Y CA 0.140 58.334 58.100 0.156 0.000 1.274 115 Y CB 0.233 38.798 38.460 0.176 0.000 1.097 115 Y HN 0.521 nan 8.280 nan 0.000 0.523 116 L N -2.826 118.545 121.223 0.247 0.000 2.653 116 L HA 0.050 4.392 4.340 0.003 0.000 0.230 116 L C 2.088 179.127 176.870 0.281 0.000 1.055 116 L CA 0.307 55.322 54.840 0.292 0.000 0.880 116 L CB -0.252 41.976 42.059 0.282 0.000 1.195 116 L HN -0.125 nan 8.230 nan 0.000 0.492 117 S N 1.040 116.837 115.700 0.161 0.000 2.374 117 S HA -0.206 4.266 4.470 0.003 0.000 0.227 117 S C 1.550 176.167 174.600 0.027 0.000 1.037 117 S CA 1.942 60.194 58.200 0.086 0.000 1.024 117 S CB -0.416 62.817 63.200 0.055 0.000 0.861 117 S HN 0.605 nan 8.310 nan 0.000 0.456 118 D N 1.473 121.892 120.400 0.031 0.000 2.264 118 D HA -0.081 4.561 4.640 0.003 0.000 0.208 118 D C 1.576 177.882 176.300 0.010 0.000 0.966 118 D CA 1.218 55.224 54.000 0.010 0.000 0.864 118 D CB -0.345 40.464 40.800 0.014 0.000 0.933 118 D HN 0.528 nan 8.370 nan 0.000 0.499 119 V N -3.302 116.642 119.914 0.050 0.000 3.578 119 V HA 0.597 4.719 4.120 0.003 0.000 0.290 119 V C 0.957 176.938 176.094 -0.188 0.000 1.376 119 V CA -0.359 61.961 62.300 0.034 0.000 1.083 119 V CB -0.384 31.538 31.823 0.165 0.000 0.911 119 V HN 0.277 nan 8.190 nan 0.000 0.433 120 A N 0.994 123.578 122.820 -0.394 0.000 2.322 120 A HA 0.593 4.915 4.320 0.003 0.000 0.269 120 A C 1.290 178.537 177.584 -0.562 0.000 1.094 120 A CA 0.192 51.593 52.037 -1.060 0.000 0.807 120 A CB 1.025 19.600 19.000 -0.708 0.000 1.047 120 A HN 0.287 nan 8.150 nan 0.000 0.487 121 K N 0.713 120.780 120.400 -0.554 0.000 2.057 121 K HA 0.101 4.423 4.320 0.003 0.000 0.206 121 K C 0.706 177.168 176.600 -0.230 0.000 1.050 121 K CA 1.889 58.028 56.287 -0.247 0.000 0.935 121 K CB -0.265 32.189 32.500 -0.075 0.000 0.715 121 K HN 1.043 nan 8.250 nan 0.000 0.439 122 G N -1.718 106.920 108.800 -0.269 0.000 2.623 122 G HA2 0.534 4.496 3.960 0.003 0.000 0.290 122 G HA3 0.534 4.496 3.960 0.003 0.000 0.290 122 G C -1.863 172.942 174.900 -0.158 0.000 1.437 122 G CA -0.578 44.383 45.100 -0.232 0.000 0.798 122 G HN -0.037 nan 8.290 nan 0.000 0.488 123 V N 0.377 120.231 119.914 -0.100 0.000 2.709 123 V HA 0.612 4.734 4.120 0.003 0.000 0.308 123 V C -0.570 175.517 176.094 -0.012 0.000 1.062 123 V CA -0.599 61.687 62.300 -0.023 0.000 0.901 123 V CB 1.855 33.700 31.823 0.036 0.000 1.003 123 V HN 0.664 nan 8.190 nan 0.000 0.425 124 I N 3.753 124.329 120.570 0.009 0.000 2.439 124 I HA 0.526 4.698 4.170 0.003 0.000 0.285 124 I C -0.805 175.342 176.117 0.050 0.000 1.021 124 I CA -0.248 61.065 61.300 0.022 0.000 1.091 124 I CB 1.702 39.714 38.000 0.020 0.000 1.242 124 I HN 0.687 nan 8.210 nan 0.000 0.439 125 C N 4.951 124.301 119.300 0.082 0.000 2.431 125 C HA 0.771 5.233 4.460 0.003 0.000 0.321 125 C C 1.030 176.072 174.990 0.088 0.000 1.202 125 C CA 0.592 59.679 59.018 0.114 0.000 1.398 125 C CB 0.329 28.155 27.740 0.145 0.000 2.047 125 C HN 1.112 nan 8.230 nan 0.000 0.465 126 G N 4.499 113.343 108.800 0.074 0.000 2.157 126 G HA2 -0.180 3.782 3.960 0.003 0.000 0.239 126 G HA3 -0.180 3.782 3.960 0.003 0.000 0.239 126 G C 0.240 175.173 174.900 0.054 0.000 0.982 126 G CA 0.406 45.541 45.100 0.058 0.000 0.650 126 G HN 0.879 nan 8.290 nan 0.000 0.527 127 L N 0.833 122.092 121.223 0.061 0.000 2.685 127 L HA 0.466 4.808 4.340 0.003 0.000 0.233 127 L C 1.788 178.688 176.870 0.050 0.000 1.173 127 L CA 0.174 55.065 54.840 0.084 0.000 0.961 127 L CB -0.582 41.580 42.059 0.172 0.000 1.217 127 L HN 0.912 nan 8.230 nan 0.000 0.478 128 G N 0.917 109.735 108.800 0.029 0.000 2.601 128 G HA2 -0.362 3.600 3.960 0.003 0.000 0.261 128 G HA3 -0.362 3.600 3.960 0.003 0.000 0.261 128 G C 0.862 175.773 174.900 0.019 0.000 1.289 128 G CA 0.103 45.219 45.100 0.026 0.000 0.920 128 G HN 0.283 nan 8.290 nan 0.000 0.571 129 A N -0.697 122.160 122.820 0.061 0.000 2.019 129 A HA 0.021 4.343 4.320 0.003 0.000 0.219 129 A C 2.218 179.851 177.584 0.081 0.000 1.164 129 A CA 2.322 54.454 52.037 0.158 0.000 0.644 129 A CB -0.388 18.670 19.000 0.096 0.000 0.805 129 A HN 0.684 nan 8.150 nan 0.000 0.449 130 K N -0.538 119.816 120.400 -0.077 0.000 2.360 130 K HA -0.085 4.237 4.320 0.003 0.000 0.201 130 K C 1.958 178.224 176.600 -0.556 0.000 1.046 130 K CA 0.701 56.799 56.287 -0.316 0.000 0.945 130 K CB -0.323 31.983 32.500 -0.325 0.000 0.750 130 K HN 0.499 nan 8.250 nan 0.000 0.464 131 G N 0.539 109.192 108.800 -0.245 0.000 2.422 131 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 131 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 131 G C 1.124 175.923 174.900 -0.167 0.000 1.146 131 G CA 0.672 45.678 45.100 -0.158 0.000 0.769 131 G HN 0.246 nan 8.290 nan 0.000 0.547 132 Y N 1.296 121.545 120.300 -0.085 0.000 2.242 132 Y HA -0.048 4.504 4.550 0.004 0.000 0.291 132 Y C 2.661 178.529 175.900 -0.053 0.000 1.137 132 Y CA 1.213 59.293 58.100 -0.033 0.000 1.181 132 Y CB -0.044 38.407 38.460 -0.014 0.000 0.989 132 Y HN 0.184 nan 8.280 nan 0.000 0.527 133 D N -0.875 119.527 120.400 0.004 0.000 2.117 133 D HA -0.189 4.452 4.640 0.003 0.000 0.197 133 D C 1.777 178.080 176.300 0.005 0.000 0.987 133 D CA 1.475 55.448 54.000 -0.045 0.000 0.829 133 D CB -0.334 40.383 40.800 -0.137 0.000 0.961 133 D HN 0.362 nan 8.370 nan 0.000 0.460 134 Y N 1.459 121.804 120.300 0.076 0.000 2.242 134 Y HA -0.026 4.527 4.550 0.004 0.000 0.291 134 Y C 2.588 178.526 175.900 0.062 0.000 1.137 134 Y CA 0.208 58.341 58.100 0.055 0.000 1.181 134 Y CB -1.120 37.359 38.460 0.031 0.000 0.989 134 Y HN -0.090 nan 8.280 nan 0.000 0.527 135 A N 0.001 122.933 122.820 0.187 0.000 1.902 135 A HA -0.160 4.162 4.320 0.003 0.000 0.217 135 A C 2.258 179.901 177.584 0.099 0.000 1.181 135 A CA 1.638 53.760 52.037 0.142 0.000 0.623 135 A CB -1.072 18.005 19.000 0.128 0.000 0.818 135 A HN 0.394 nan 8.150 nan 0.000 0.443 136 L N 0.409 121.677 121.223 0.075 0.000 2.046 136 L HA -0.158 4.184 4.340 0.003 0.000 0.208 136 L C 2.010 178.841 176.870 -0.064 0.000 1.077 136 L CA 2.629 57.464 54.840 -0.008 0.000 0.747 136 L CB -0.635 41.426 42.059 0.004 0.000 0.896 136 L HN 0.552 nan 8.230 nan 0.000 0.432 137 D N -1.276 119.136 120.400 0.019 0.000 2.117 137 D HA -0.278 4.364 4.640 0.003 0.000 0.197 137 D C 2.097 178.366 176.300 -0.051 0.000 0.987 137 D CA 1.276 55.277 54.000 0.002 0.000 0.829 137 D CB -0.069 40.789 40.800 0.098 0.000 0.961 137 D HN 0.418 nan 8.370 nan 0.000 0.460 138 F N 1.537 121.408 119.950 -0.131 0.000 2.113 138 F HA -0.075 4.453 4.527 0.003 0.000 0.297 138 F C 2.344 177.911 175.800 -0.389 0.000 1.103 138 F CA 1.676 59.565 58.000 -0.185 0.000 1.248 138 F CB -0.417 38.510 39.000 -0.123 0.000 0.999 138 F HN -0.016 nan 8.300 nan 0.000 0.475 139 A N 0.745 123.271 122.820 -0.489 0.000 1.883 139 A HA -0.201 4.121 4.320 0.003 0.000 0.217 139 A C 2.289 179.451 177.584 -0.704 0.000 1.186 139 A CA 2.154 53.547 52.037 -1.075 0.000 0.624 139 A CB -1.289 17.102 19.000 -1.015 0.000 0.822 139 A HN 0.500 nan 8.150 nan 0.000 0.444 140 I N -0.296 119.938 120.570 -0.560 0.000 2.315 140 I HA -0.211 3.961 4.170 0.003 0.000 0.248 140 I C 2.641 178.513 176.117 -0.408 0.000 1.117 140 I CA 1.325 62.254 61.300 -0.618 0.000 1.404 140 I CB -0.267 37.422 38.000 -0.519 0.000 1.071 140 I HN 0.238 nan 8.210 nan 0.000 0.419 141 S N 0.307 115.784 115.700 -0.372 0.000 2.368 141 S HA -0.167 4.305 4.470 0.003 0.000 0.225 141 S C 1.909 176.313 174.600 -0.327 0.000 1.030 141 S CA 1.162 59.174 58.200 -0.313 0.000 0.999 141 S CB -0.207 62.778 63.200 -0.359 0.000 0.844 141 S HN 0.413 nan 8.310 nan 0.000 0.459 142 E N 1.320 121.242 120.200 -0.463 0.000 2.051 142 E HA -0.073 4.279 4.350 0.003 0.000 0.192 142 E C 2.167 178.684 176.600 -0.139 0.000 0.991 142 E CA 0.813 57.026 56.400 -0.312 0.000 0.799 142 E CB -0.498 29.031 29.700 -0.285 0.000 0.748 142 E HN 0.470 nan 8.360 nan 0.000 0.449 143 L N 0.711 121.848 121.223 -0.143 0.000 2.083 143 L HA -0.204 4.138 4.340 0.003 0.000 0.209 143 L C 2.634 179.536 176.870 0.053 0.000 1.083 143 L CA 1.124 55.959 54.840 -0.007 0.000 0.752 143 L CB -0.412 41.644 42.059 -0.006 0.000 0.899 143 L HN 0.123 nan 8.230 nan 0.000 0.433 144 Q N -0.007 119.802 119.800 0.014 0.000 2.119 144 Q HA -0.187 4.155 4.340 0.003 0.000 0.201 144 Q C 2.210 178.218 176.000 0.013 0.000 0.972 144 Q CA 1.275 57.111 55.803 0.055 0.000 0.847 144 Q CB 0.053 28.810 28.738 0.032 0.000 0.903 144 Q HN 0.450 nan 8.270 nan 0.000 0.433 145 K N 0.321 120.705 120.400 -0.027 0.000 2.097 145 K HA -0.075 4.247 4.320 0.003 0.000 0.205 145 K C 1.988 178.587 176.600 -0.003 0.000 1.050 145 K CA 0.904 57.176 56.287 -0.024 0.000 0.938 145 K CB 0.005 32.476 32.500 -0.048 0.000 0.718 145 K HN 0.199 nan 8.250 nan 0.000 0.442 146 I N 1.117 121.692 120.570 0.007 0.000 2.226 146 I HA -0.298 3.874 4.170 0.003 0.000 0.245 146 I C 2.779 178.912 176.117 0.027 0.000 1.100 146 I CA 1.260 62.574 61.300 0.023 0.000 1.374 146 I CB -0.220 37.803 38.000 0.039 0.000 1.057 146 I HN 0.272 nan 8.210 nan 0.000 0.413 147 Q N 0.716 120.538 119.800 0.037 0.000 2.084 147 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 147 Q C 2.284 178.294 176.000 0.017 0.000 0.978 147 Q CA 1.513 57.334 55.803 0.031 0.000 0.844 147 Q CB -0.016 28.748 28.738 0.043 0.000 0.898 147 Q HN 0.382 nan 8.270 nan 0.000 0.426 148 L N 0.179 121.411 121.223 0.014 0.000 2.093 148 L HA 0.013 4.354 4.340 0.003 0.000 0.208 148 L C 2.042 178.915 176.870 0.005 0.000 1.085 148 L CA 2.287 57.131 54.840 0.007 0.000 0.755 148 L CB -1.022 41.039 42.059 0.004 0.000 0.904 148 L HN 0.251 nan 8.230 nan 0.000 0.435 149 G N -0.911 107.893 108.800 0.007 0.000 2.440 149 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 149 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 149 G C 1.405 176.309 174.900 0.007 0.000 1.154 149 G CA 0.811 45.915 45.100 0.006 0.000 0.767 149 G HN 0.559 nan 8.290 nan 0.000 0.552 150 E N -0.331 119.874 120.200 0.008 0.000 2.110 150 E HA -0.116 4.236 4.350 0.003 0.000 0.193 150 E C 2.326 178.928 176.600 0.003 0.000 0.988 150 E CA 0.878 57.282 56.400 0.007 0.000 0.804 150 E CB -0.222 29.483 29.700 0.009 0.000 0.745 150 E HN 0.517 nan 8.360 nan 0.000 0.458 151 M N 0.367 119.968 119.600 0.003 0.000 2.099 151 M HA -0.121 4.361 4.480 0.003 0.000 0.262 151 M C 1.926 178.226 176.300 0.000 0.000 1.067 151 M CA 1.493 56.793 55.300 -0.000 0.000 1.124 151 M CB 0.069 32.669 32.600 -0.001 0.000 1.353 151 M HN 0.061 nan 8.290 nan 0.000 0.410 152 M N 0.417 120.018 119.600 0.001 0.000 2.682 152 M HA 0.017 4.499 4.480 0.003 0.000 0.235 152 M C -0.502 175.798 176.300 0.001 0.000 1.114 152 M CA 0.512 55.813 55.300 0.001 0.000 1.053 152 M CB -0.885 31.716 32.600 0.001 0.000 1.599 152 M HN 0.294 nan 8.290 nan 0.000 0.520 153 N N 0.670 119.371 118.700 0.002 0.000 2.443 153 N HA 0.570 5.312 4.740 0.003 0.000 0.269 153 N C -0.428 175.083 175.510 0.001 0.000 0.985 153 N CA -0.464 52.587 53.050 0.002 0.000 0.921 153 N CB 1.682 40.171 38.487 0.003 0.000 1.195 153 N HN 0.202 nan 8.380 nan 0.000 0.492 154 G N 0.000 108.800 108.800 0.001 0.000 5.446 154 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 154 G HA3 0.000 3.962 3.960 0.003 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