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 2gt2_1_D DATA FIRST_RESID 4 DATA SEQUENCE LRQEDFATVV RSTPLVSLDF IVENSRGEFL LGKRTNRPAQ GYWFVPGGRV DATA SEQUENCE QKDETLEAAF ERLTMAELGL RLPITAGQFY GVWQHFYDDN FSGTDFTTHY DATA SEQUENCE VVLGFRFRVS EEELLLXXXX XDDYRWLTSD ALLASDNVHA NSRAYFLAEK DATA SEQUENCE RTGVPGL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.001 0.000 1.165 4 L CA 0.000 54.841 54.840 0.002 0.000 0.813 4 L CB 0.000 42.068 42.059 0.014 0.000 0.961 5 R N -0.372 120.151 120.500 0.038 0.000 2.987 5 R HA 0.487 4.827 4.340 -0.000 0.000 0.248 5 R C 0.176 176.549 176.300 0.121 0.000 1.264 5 R CA -0.469 55.663 56.100 0.054 0.000 1.026 5 R CB 1.373 31.706 30.300 0.055 0.000 1.286 5 R HN 0.843 nan 8.270 nan 0.000 0.483 6 Q N 0.326 120.219 119.800 0.155 0.000 2.079 6 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 6 Q C 1.778 177.973 176.000 0.324 0.000 0.974 6 Q CA 2.284 58.265 55.803 0.295 0.000 0.840 6 Q CB 0.034 28.953 28.738 0.301 0.000 0.898 6 Q HN 0.772 nan 8.270 nan 0.000 0.430 7 E N -0.291 120.026 120.200 0.195 0.000 2.110 7 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 7 E C 1.065 177.744 176.600 0.131 0.000 0.988 7 E CA 1.528 58.015 56.400 0.146 0.000 0.804 7 E CB -0.159 29.594 29.700 0.088 0.000 0.745 7 E HN 0.353 nan 8.360 nan 0.000 0.458 8 D N 0.050 120.530 120.400 0.135 0.000 2.123 8 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 8 D C 1.563 177.963 176.300 0.166 0.000 0.976 8 D CA 0.740 54.808 54.000 0.113 0.000 0.831 8 D CB -0.391 40.465 40.800 0.094 0.000 0.974 8 D HN 0.206 nan 8.370 nan 0.000 0.469 9 F N 1.705 121.691 119.950 0.060 0.000 2.186 9 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 9 F C 2.158 178.084 175.800 0.210 0.000 1.090 9 F CA 0.972 58.995 58.000 0.038 0.000 1.307 9 F CB -0.381 38.539 39.000 -0.134 0.000 1.019 9 F HN -0.083 nan 8.300 nan 0.000 0.489 10 A N -0.524 122.511 122.820 0.358 0.000 1.908 10 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 10 A C 2.218 179.722 177.584 -0.133 0.000 1.181 10 A CA 2.418 54.631 52.037 0.294 0.000 0.627 10 A CB -1.432 17.748 19.000 0.300 0.000 0.818 10 A HN 0.412 nan 8.150 nan 0.000 0.445 11 T N -0.479 114.016 114.554 -0.098 0.000 2.746 11 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 11 T C 1.857 176.447 174.700 -0.183 0.000 1.039 11 T CA 1.467 63.466 62.100 -0.169 0.000 1.142 11 T CB -0.418 68.405 68.868 -0.075 0.000 0.866 11 T HN 0.155 nan 8.240 nan 0.000 0.444 12 V N 1.224 121.051 119.914 -0.144 0.000 2.295 12 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 12 V C 2.685 178.638 176.094 -0.234 0.000 1.049 12 V CA 1.346 63.553 62.300 -0.155 0.000 1.024 12 V CB -0.628 31.139 31.823 -0.092 0.000 0.648 12 V HN 0.315 nan 8.190 nan 0.000 0.447 13 V N -0.118 119.593 119.914 -0.339 0.000 2.343 13 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 13 V C 2.532 178.557 176.094 -0.115 0.000 1.051 13 V CA 2.243 64.412 62.300 -0.219 0.000 1.036 13 V CB -0.825 30.953 31.823 -0.075 0.000 0.654 13 V HN 0.470 nan 8.190 nan 0.000 0.451 14 R N -0.082 120.188 120.500 -0.383 0.000 2.120 14 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 14 R C 2.071 178.250 176.300 -0.202 0.000 1.123 14 R CA 1.824 57.617 56.100 -0.511 0.000 0.975 14 R CB -0.012 29.749 30.300 -0.897 0.000 0.866 14 R HN 0.549 nan 8.270 nan 0.000 0.446 15 S N -1.665 113.937 115.700 -0.163 0.000 2.506 15 S HA 0.092 4.562 4.470 -0.000 0.000 0.219 15 S C 0.365 174.939 174.600 -0.043 0.000 1.031 15 S CA -0.058 58.087 58.200 -0.092 0.000 0.911 15 S CB 1.251 64.394 63.200 -0.096 0.000 0.812 15 S HN 0.214 nan 8.310 nan 0.000 0.497 16 T N 2.854 117.375 114.554 -0.056 0.000 2.894 16 T HA 0.409 4.759 4.350 -0.000 0.000 0.309 16 T C -3.166 171.468 174.700 -0.110 0.000 1.208 16 T CA -1.780 60.288 62.100 -0.053 0.000 1.016 16 T CB 1.643 70.477 68.868 -0.057 0.000 1.192 16 T HN -0.202 nan 8.240 nan 0.000 0.491 17 P HA 0.246 nan 4.420 nan 0.000 0.267 17 P C -0.466 176.659 177.300 -0.292 0.000 1.205 17 P CA -0.197 62.616 63.100 -0.479 0.000 0.765 17 P CB 0.376 31.584 31.700 -0.820 0.000 0.828 18 L N 2.979 124.014 121.223 -0.313 0.000 2.417 18 L HA 0.262 4.601 4.340 -0.000 0.000 0.268 18 L C 0.524 177.360 176.870 -0.056 0.000 1.158 18 L CA -0.776 53.952 54.840 -0.187 0.000 0.819 18 L CB 0.629 42.488 42.059 -0.332 0.000 1.112 18 L HN 0.135 nan 8.230 nan 0.000 0.458 19 V N 1.736 121.674 119.914 0.041 0.000 2.427 19 V HA 0.499 4.619 4.120 -0.000 0.000 0.286 19 V C 0.116 176.312 176.094 0.170 0.000 1.034 19 V CA -0.286 62.074 62.300 0.101 0.000 0.893 19 V CB 1.445 33.318 31.823 0.083 0.000 0.982 19 V HN 0.957 nan 8.190 nan 0.000 0.452 20 S N 5.307 121.129 115.700 0.203 0.000 2.661 20 S HA 0.847 5.317 4.470 -0.000 0.000 0.285 20 S C -1.181 173.505 174.600 0.142 0.000 1.138 20 S CA -0.970 57.333 58.200 0.172 0.000 0.855 20 S CB 1.859 65.172 63.200 0.189 0.000 1.136 20 S HN 0.439 nan 8.310 nan 0.000 0.484 21 L N 1.294 122.547 121.223 0.050 0.000 2.341 21 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 21 L C -1.199 175.475 176.870 -0.327 0.000 1.005 21 L CA -0.779 54.067 54.840 0.010 0.000 0.818 21 L CB 1.609 43.702 42.059 0.058 0.000 1.259 21 L HN 0.585 nan 8.230 nan 0.000 0.418 22 D N 2.054 122.326 120.400 -0.213 0.000 2.256 22 D HA 0.528 5.168 4.640 -0.000 0.000 0.246 22 D C -1.035 175.080 176.300 -0.308 0.000 1.042 22 D CA -0.003 53.806 54.000 -0.319 0.000 0.841 22 D CB 1.764 42.499 40.800 -0.109 0.000 1.223 22 D HN 0.041 nan 8.370 nan 0.000 0.470 23 F N 1.905 121.829 119.950 -0.043 0.000 2.411 23 F HA 0.415 4.942 4.527 -0.000 0.000 0.352 23 F C 0.263 175.867 175.800 -0.327 0.000 1.123 23 F CA -1.046 56.877 58.000 -0.128 0.000 1.044 23 F CB 0.646 39.627 39.000 -0.032 0.000 1.135 23 F HN 0.098 nan 8.300 nan 0.000 0.461 24 I N 4.528 124.916 120.570 -0.303 0.000 2.281 24 I HA 0.243 4.412 4.170 -0.000 0.000 0.293 24 I C -0.420 175.530 176.117 -0.278 0.000 1.085 24 I CA -0.152 60.950 61.300 -0.331 0.000 1.257 24 I CB 0.544 38.146 38.000 -0.663 0.000 1.430 24 I HN 0.207 nan 8.210 nan 0.000 0.489 25 V N 6.281 126.159 119.914 -0.060 0.000 2.334 25 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 25 V C 0.121 176.344 176.094 0.215 0.000 1.016 25 V CA -0.747 61.490 62.300 -0.105 0.000 0.832 25 V CB 1.324 33.116 31.823 -0.051 0.000 0.999 25 V HN 0.639 nan 8.190 nan 0.000 0.439 26 E N 4.388 124.638 120.200 0.083 0.000 2.166 26 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 26 E C -0.424 176.140 176.600 -0.061 0.000 0.941 26 E CA -0.633 55.670 56.400 -0.161 0.000 0.784 26 E CB 1.359 30.875 29.700 -0.306 0.000 1.115 26 E HN 0.862 nan 8.360 nan 0.000 0.399 27 N N 1.213 119.794 118.700 -0.197 0.000 2.495 27 N HA 0.015 4.755 4.740 -0.000 0.000 0.294 27 N C 0.553 175.889 175.510 -0.290 0.000 1.276 27 N CA -0.122 52.703 53.050 -0.376 0.000 0.973 27 N CB 0.513 38.420 38.487 -0.966 0.000 1.143 27 N HN 0.328 nan 8.380 nan 0.000 0.589 28 S N -1.781 113.753 115.700 -0.278 0.000 2.561 28 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 28 S C 1.123 175.614 174.600 -0.182 0.000 0.977 28 S CA 0.016 58.104 58.200 -0.187 0.000 0.926 28 S CB -0.325 62.786 63.200 -0.149 0.000 0.769 28 S HN 0.545 nan 8.310 nan 0.000 0.533 29 R N 0.506 120.864 120.500 -0.236 0.000 2.334 29 R HA 0.226 4.566 4.340 -0.000 0.000 0.216 29 R C 1.310 177.512 176.300 -0.164 0.000 0.905 29 R CA 0.429 56.418 56.100 -0.185 0.000 1.064 29 R CB -0.146 30.034 30.300 -0.200 0.000 1.046 29 R HN 0.594 nan 8.270 nan 0.000 0.508 30 G N 1.773 110.447 108.800 -0.210 0.000 2.153 30 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.252 30 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.252 30 G C -0.218 174.482 174.900 -0.333 0.000 0.994 30 G CA 0.306 45.264 45.100 -0.236 0.000 0.698 30 G HN 0.400 nan 8.290 nan 0.000 0.521 31 E N -1.148 118.869 120.200 -0.304 0.000 2.250 31 E HA 0.710 5.060 4.350 -0.000 0.000 0.269 31 E C -0.507 175.996 176.600 -0.162 0.000 1.018 31 E CA -0.737 55.586 56.400 -0.128 0.000 0.873 31 E CB 0.896 30.643 29.700 0.079 0.000 1.134 31 E HN 0.175 nan 8.360 nan 0.000 0.403 32 F N 1.027 121.137 119.950 0.267 0.000 2.532 32 F HA 0.295 4.822 4.527 -0.000 0.000 0.321 32 F C -0.342 175.487 175.800 0.048 0.000 1.089 32 F CA -1.153 56.978 58.000 0.219 0.000 0.926 32 F CB 1.013 40.056 39.000 0.073 0.000 1.168 32 F HN 0.229 nan 8.300 nan 0.000 0.459 33 L N 4.385 125.580 121.223 -0.046 0.000 2.331 33 L HA 0.549 4.888 4.340 -0.000 0.000 0.278 33 L C -1.099 175.698 176.870 -0.123 0.000 1.106 33 L CA 0.041 54.555 54.840 -0.544 0.000 0.824 33 L CB 0.187 41.749 42.059 -0.828 0.000 1.142 33 L HN 0.499 nan 8.230 nan 0.000 0.443 34 L N 4.428 125.606 121.223 -0.075 0.000 2.388 34 L HA 0.835 5.175 4.340 -0.000 0.000 0.264 34 L C 0.091 177.079 176.870 0.196 0.000 0.998 34 L CA -0.647 54.267 54.840 0.123 0.000 0.817 34 L CB 2.154 44.328 42.059 0.192 0.000 1.338 34 L HN 0.724 nan 8.230 nan 0.000 0.414 35 G N 0.609 109.437 108.800 0.047 0.000 2.524 35 G HA2 0.501 4.461 3.960 -0.000 0.000 0.310 35 G HA3 0.501 4.461 3.960 -0.000 0.000 0.310 35 G C -1.631 172.880 174.900 -0.647 0.000 1.279 35 G CA -0.582 44.232 45.100 -0.477 0.000 0.974 35 G HN 0.486 nan 8.290 nan 0.000 0.484 36 K N 1.036 120.658 120.400 -1.296 0.000 2.322 36 K HA 0.287 4.607 4.320 -0.000 0.000 0.283 36 K C 0.197 176.383 176.600 -0.690 0.000 1.042 36 K CA -0.364 55.063 56.287 -1.432 0.000 0.958 36 K CB 0.542 32.085 32.500 -1.594 0.000 0.984 36 K HN 0.365 nan 8.250 nan 0.000 0.473 37 R N 2.781 122.983 120.500 -0.497 0.000 2.216 37 R HA 0.048 4.388 4.340 -0.000 0.000 0.332 37 R C 0.861 177.005 176.300 -0.261 0.000 1.056 37 R CA -0.032 55.876 56.100 -0.320 0.000 0.901 37 R CB 0.928 31.066 30.300 -0.270 0.000 1.039 37 R HN 0.878 nan 8.270 nan 0.000 0.456 38 T N -0.936 113.490 114.554 -0.214 0.000 3.009 38 T HA 0.061 4.411 4.350 -0.000 0.000 0.258 38 T C 0.807 175.443 174.700 -0.106 0.000 1.063 38 T CA 0.390 62.398 62.100 -0.154 0.000 1.139 38 T CB 0.251 69.043 68.868 -0.127 0.000 0.890 38 T HN 0.299 nan 8.240 nan 0.000 0.471 39 N N 0.765 119.404 118.700 -0.101 0.000 2.457 39 N HA 0.461 5.201 4.740 -0.000 0.000 0.290 39 N C -0.526 174.934 175.510 -0.083 0.000 1.232 39 N CA -0.757 52.255 53.050 -0.063 0.000 0.852 39 N CB 1.595 40.073 38.487 -0.015 0.000 1.313 39 N HN 0.220 nan 8.380 nan 0.000 0.522 40 R N 0.787 121.253 120.500 -0.057 0.000 2.694 40 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 40 R C -1.837 174.410 176.300 -0.089 0.000 1.061 40 R CA -0.844 55.202 56.100 -0.089 0.000 1.133 40 R CB -0.084 30.167 30.300 -0.082 0.000 1.020 40 R HN 0.423 nan 8.270 nan 0.000 0.475 41 P HA 0.030 nan 4.420 nan 0.000 0.277 41 P C -0.706 176.317 177.300 -0.461 0.000 1.271 41 P CA -0.155 62.731 63.100 -0.357 0.000 0.795 41 P CB 0.494 31.837 31.700 -0.594 0.000 1.101 42 A N -0.830 121.789 122.820 -0.334 0.000 2.415 42 A HA -0.239 4.081 4.320 -0.000 0.000 0.292 42 A C 0.557 178.148 177.584 0.013 0.000 1.452 42 A CA 0.809 52.759 52.037 -0.144 0.000 0.750 42 A CB -2.480 16.244 19.000 -0.461 0.000 1.099 42 A HN 0.659 nan 8.150 nan 0.000 0.391 43 Q N -0.626 119.194 119.800 0.033 0.000 2.311 43 Q HA 0.400 4.740 4.340 -0.000 0.000 0.272 43 Q C 1.511 177.544 176.000 0.056 0.000 1.012 43 Q CA 1.259 57.063 55.803 0.001 0.000 0.891 43 Q CB 0.194 28.922 28.738 -0.018 0.000 1.201 43 Q HN 1.983 nan 8.270 nan 0.000 0.391 44 G N 2.604 111.374 108.800 -0.050 0.000 2.225 44 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 44 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 44 G C -0.466 174.346 174.900 -0.147 0.000 0.988 44 G CA 0.189 45.218 45.100 -0.117 0.000 0.625 44 G HN 0.634 nan 8.290 nan 0.000 0.527 45 Y N -0.681 119.612 120.300 -0.011 0.000 2.300 45 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 45 Y C 0.552 176.477 175.900 0.041 0.000 1.270 45 Y CA -0.564 57.613 58.100 0.127 0.000 1.352 45 Y CB 0.582 39.205 38.460 0.272 0.000 1.286 45 Y HN 0.172 nan 8.280 nan 0.000 0.536 46 W N 2.841 124.295 121.300 0.257 0.000 2.417 46 W HA 0.492 5.151 4.660 -0.000 0.000 0.317 46 W C -1.043 175.623 176.519 0.245 0.000 1.121 46 W CA -0.484 56.955 57.345 0.157 0.000 1.208 46 W CB 0.736 30.227 29.460 0.051 0.000 1.253 46 W HN 0.199 nan 8.180 nan 0.000 0.533 47 F N 2.258 122.301 119.950 0.154 0.000 2.599 47 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 47 F C 0.158 175.999 175.800 0.068 0.000 1.076 47 F CA -1.417 56.631 58.000 0.080 0.000 0.937 47 F CB 1.142 40.121 39.000 -0.036 0.000 1.282 47 F HN 0.132 nan 8.300 nan 0.000 0.460 48 V N 2.128 122.018 119.914 -0.040 0.000 2.901 48 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 48 V C -2.582 173.614 176.094 0.169 0.000 1.084 48 V CA -1.259 61.073 62.300 0.054 0.000 1.184 48 V CB -0.250 31.548 31.823 -0.042 0.000 0.941 48 V HN 0.571 nan 8.190 nan 0.000 0.493 49 P HA 0.622 nan 4.420 nan 0.000 0.272 49 P C 0.303 177.632 177.300 0.049 0.000 1.223 49 P CA 0.701 63.910 63.100 0.182 0.000 0.784 49 P CB 0.990 32.884 31.700 0.323 0.000 0.923 50 G N -0.797 107.983 108.800 -0.034 0.000 2.323 50 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 50 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 50 G C -1.283 173.535 174.900 -0.136 0.000 1.278 50 G CA 0.011 44.928 45.100 -0.306 0.000 0.860 50 G HN 0.769 nan 8.290 nan 0.000 0.504 51 G N -1.151 107.565 108.800 -0.139 0.000 2.387 51 G HA2 0.673 4.633 3.960 -0.000 0.000 0.294 51 G HA3 0.673 4.633 3.960 -0.000 0.000 0.294 51 G C -0.683 174.231 174.900 0.023 0.000 1.509 51 G CA -0.072 45.006 45.100 -0.036 0.000 0.806 51 G HN 1.269 nan 8.290 nan 0.000 0.546 52 R N -0.502 120.044 120.500 0.078 0.000 2.582 52 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 52 R C -0.437 175.912 176.300 0.082 0.000 1.078 52 R CA -0.644 55.529 56.100 0.122 0.000 1.127 52 R CB 1.195 31.595 30.300 0.167 0.000 1.038 52 R HN 0.239 nan 8.270 nan 0.000 0.500 53 V N 3.043 123.016 119.914 0.098 0.000 2.530 53 V HA 0.079 4.199 4.120 -0.000 0.000 0.282 53 V C 0.381 176.512 176.094 0.062 0.000 1.048 53 V CA -0.342 62.009 62.300 0.085 0.000 0.997 53 V CB 1.075 32.961 31.823 0.105 0.000 0.987 53 V HN 0.756 nan 8.190 nan 0.000 0.477 54 Q N 2.166 121.992 119.800 0.042 0.000 2.260 54 Q HA 0.347 4.687 4.340 -0.000 0.000 0.238 54 Q C -0.125 175.892 176.000 0.028 0.000 0.948 54 Q CA -0.909 54.908 55.803 0.023 0.000 0.895 54 Q CB 0.931 29.670 28.738 0.002 0.000 1.218 54 Q HN 0.549 nan 8.270 nan 0.000 0.470 55 K N 1.533 121.947 120.400 0.022 0.000 2.511 55 K HA -0.136 4.184 4.320 -0.000 0.000 0.280 55 K C -0.618 175.993 176.600 0.019 0.000 1.008 55 K CA 0.714 57.014 56.287 0.023 0.000 1.050 55 K CB 0.025 32.537 32.500 0.019 0.000 0.889 55 K HN 0.550 nan 8.250 nan 0.000 0.484 56 D N 1.200 121.613 120.400 0.021 0.000 3.077 56 D HA -0.218 4.422 4.640 -0.000 0.000 0.217 56 D C -0.700 175.613 176.300 0.022 0.000 1.162 56 D CA 1.264 55.275 54.000 0.019 0.000 0.943 56 D CB -0.831 39.977 40.800 0.014 0.000 1.122 56 D HN 0.809 nan 8.370 nan 0.000 0.413 57 E N 0.905 121.122 120.200 0.028 0.000 2.197 57 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 57 E C 0.376 177.002 176.600 0.044 0.000 0.995 57 E CA -0.377 56.044 56.400 0.034 0.000 0.808 57 E CB 0.917 30.639 29.700 0.036 0.000 1.093 57 E HN 0.189 nan 8.360 nan 0.000 0.394 58 T N 1.421 116.000 114.554 0.041 0.000 2.856 58 T HA 0.093 4.443 4.350 -0.000 0.000 0.306 58 T C 1.552 176.294 174.700 0.070 0.000 1.062 58 T CA -0.501 61.626 62.100 0.046 0.000 1.083 58 T CB 0.614 69.501 68.868 0.031 0.000 0.984 58 T HN 0.575 nan 8.240 nan 0.000 0.542 59 L N 0.421 121.692 121.223 0.080 0.000 2.131 59 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 59 L C 2.884 179.821 176.870 0.112 0.000 1.092 59 L CA 1.389 56.302 54.840 0.122 0.000 0.759 59 L CB -0.668 41.474 42.059 0.138 0.000 0.903 59 L HN 0.724 nan 8.230 nan 0.000 0.435 60 E N 0.559 120.790 120.200 0.052 0.000 2.038 60 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 60 E C 2.318 178.959 176.600 0.069 0.000 1.000 60 E CA 1.589 57.999 56.400 0.018 0.000 0.803 60 E CB -0.366 29.326 29.700 -0.013 0.000 0.750 60 E HN 0.440 nan 8.360 nan 0.000 0.448 61 A N 0.911 123.768 122.820 0.061 0.000 1.898 61 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 61 A C 2.364 180.002 177.584 0.090 0.000 1.181 61 A CA 1.825 53.899 52.037 0.062 0.000 0.620 61 A CB -0.896 18.129 19.000 0.041 0.000 0.819 61 A HN 0.281 nan 8.150 nan 0.000 0.442 62 A N -1.177 121.709 122.820 0.111 0.000 1.908 62 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 62 A C 2.051 179.740 177.584 0.176 0.000 1.181 62 A CA 1.655 53.769 52.037 0.128 0.000 0.627 62 A CB -0.745 18.337 19.000 0.137 0.000 0.818 62 A HN 0.616 nan 8.150 nan 0.000 0.445 63 F N 0.783 120.767 119.950 0.056 0.000 2.102 63 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 63 F C 2.313 178.103 175.800 -0.017 0.000 1.105 63 F CA 2.246 60.272 58.000 0.043 0.000 1.239 63 F CB -0.207 38.711 39.000 -0.136 0.000 0.991 63 F HN 0.364 nan 8.300 nan 0.000 0.474 64 E N -0.326 119.997 120.200 0.205 0.000 2.072 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 64 E C 2.331 178.942 176.600 0.018 0.000 0.985 64 E CA 1.095 57.544 56.400 0.082 0.000 0.801 64 E CB -0.295 29.443 29.700 0.063 0.000 0.750 64 E HN 0.365 nan 8.360 nan 0.000 0.452 65 R N 0.953 121.478 120.500 0.041 0.000 2.073 65 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 65 R C 2.244 178.566 176.300 0.036 0.000 1.134 65 R CA 1.118 57.237 56.100 0.031 0.000 0.952 65 R CB -0.146 30.177 30.300 0.039 0.000 0.850 65 R HN 0.151 nan 8.270 nan 0.000 0.433 66 L N 0.329 121.594 121.223 0.070 0.000 2.131 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 66 L C 2.612 179.570 176.870 0.146 0.000 1.087 66 L CA 1.551 56.483 54.840 0.153 0.000 0.767 66 L CB -0.432 41.780 42.059 0.256 0.000 0.917 66 L HN 0.436 nan 8.230 nan 0.000 0.441 67 T N -2.491 111.984 114.554 -0.131 0.000 2.746 67 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 67 T C 1.766 176.399 174.700 -0.112 0.000 1.039 67 T CA 1.377 63.286 62.100 -0.319 0.000 1.142 67 T CB -0.316 68.201 68.868 -0.584 0.000 0.866 67 T HN 0.100 nan 8.240 nan 0.000 0.444 68 M N 2.603 122.162 119.600 -0.069 0.000 2.099 68 M HA 0.265 4.745 4.480 -0.000 0.000 0.262 68 M C 2.478 178.773 176.300 -0.007 0.000 1.067 68 M CA 1.475 56.754 55.300 -0.034 0.000 1.124 68 M CB -1.157 31.429 32.600 -0.024 0.000 1.353 68 M HN 0.331 nan 8.290 nan 0.000 0.410 69 A N -0.306 122.525 122.820 0.017 0.000 1.873 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 69 A C 2.077 179.697 177.584 0.060 0.000 1.186 69 A CA 1.816 53.874 52.037 0.035 0.000 0.616 69 A CB -0.727 18.299 19.000 0.043 0.000 0.823 69 A HN 0.590 nan 8.150 nan 0.000 0.442 70 E N -0.486 119.779 120.200 0.107 0.000 2.230 70 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 70 E C 1.612 178.279 176.600 0.111 0.000 0.987 70 E CA 0.737 57.245 56.400 0.180 0.000 0.841 70 E CB 0.004 29.877 29.700 0.289 0.000 0.783 70 E HN 0.683 nan 8.360 nan 0.000 0.481 71 L N -1.237 120.009 121.223 0.038 0.000 2.817 71 L HA 0.336 4.676 4.340 -0.000 0.000 0.248 71 L C 1.271 178.111 176.870 -0.051 0.000 1.133 71 L CA 0.273 55.104 54.840 -0.015 0.000 0.935 71 L CB 0.361 42.441 42.059 0.035 0.000 1.266 71 L HN 0.086 nan 8.230 nan 0.000 0.535 72 G N 1.926 110.699 108.800 -0.045 0.000 2.203 72 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 72 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 72 G C -0.301 174.581 174.900 -0.029 0.000 1.012 72 G CA 0.707 45.783 45.100 -0.040 0.000 0.749 72 G HN 0.243 nan 8.290 nan 0.000 0.512 73 L N -0.252 120.951 121.223 -0.034 0.000 2.491 73 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 73 L C 0.256 177.081 176.870 -0.074 0.000 0.971 73 L CA -1.027 53.790 54.840 -0.039 0.000 0.857 73 L CB 1.385 43.434 42.059 -0.017 0.000 1.226 73 L HN 0.234 nan 8.230 nan 0.000 0.408 74 R N 5.402 125.864 120.500 -0.063 0.000 2.296 74 R HA 0.524 4.864 4.340 -0.000 0.000 0.323 74 R C -1.548 174.703 176.300 -0.083 0.000 1.067 74 R CA -0.154 55.904 56.100 -0.071 0.000 0.946 74 R CB 0.266 30.542 30.300 -0.040 0.000 0.991 74 R HN 0.755 nan 8.270 nan 0.000 0.448 75 L N 6.876 128.032 121.223 -0.112 0.000 2.342 75 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 75 L C -2.127 174.758 176.870 0.024 0.000 1.008 75 L CA -2.705 52.078 54.840 -0.095 0.000 0.818 75 L CB 2.320 44.237 42.059 -0.236 0.000 1.296 75 L HN 0.582 nan 8.230 nan 0.000 0.427 76 P HA 0.179 nan 4.420 nan 0.000 0.276 76 P C 0.761 177.789 177.300 -0.453 0.000 1.244 76 P CA -0.361 62.660 63.100 -0.131 0.000 0.801 76 P CB 1.105 32.724 31.700 -0.136 0.000 1.006 77 I N 1.023 121.155 120.570 -0.730 0.000 2.361 77 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 77 I C 1.574 177.201 176.117 -0.816 0.000 1.133 77 I CA 1.950 62.380 61.300 -1.449 0.000 1.413 77 I CB -0.302 37.164 38.000 -0.891 0.000 1.073 77 I HN 0.386 nan 8.210 nan 0.000 0.424 78 T N -1.081 113.225 114.554 -0.414 0.000 2.977 78 T HA -0.025 4.325 4.350 -0.000 0.000 0.271 78 T C 1.758 176.361 174.700 -0.161 0.000 1.105 78 T CA 0.826 62.802 62.100 -0.208 0.000 1.116 78 T CB -0.512 68.278 68.868 -0.129 0.000 0.878 78 T HN 0.406 nan 8.240 nan 0.000 0.509 79 A N 1.407 124.083 122.820 -0.240 0.000 2.119 79 A HA 0.504 4.824 4.320 -0.000 0.000 0.216 79 A C 1.514 179.056 177.584 -0.070 0.000 1.152 79 A CA 0.431 52.373 52.037 -0.157 0.000 0.708 79 A CB -0.682 18.190 19.000 -0.212 0.000 0.805 79 A HN 0.627 nan 8.150 nan 0.000 0.460 80 G N -0.421 108.326 108.800 -0.089 0.000 2.348 80 G HA2 0.455 4.415 3.960 -0.000 0.000 0.312 80 G HA3 0.455 4.415 3.960 -0.000 0.000 0.312 80 G C -0.339 174.836 174.900 0.459 0.000 1.126 80 G CA -0.404 44.906 45.100 0.351 0.000 0.865 80 G HN 0.317 nan 8.290 nan 0.000 0.474 81 Q N 2.538 122.650 119.800 0.520 0.000 2.307 81 Q HA 0.164 4.504 4.340 -0.000 0.000 0.259 81 Q C -0.884 175.433 176.000 0.527 0.000 0.998 81 Q CA -0.730 55.336 55.803 0.438 0.000 0.923 81 Q CB 0.611 29.549 28.738 0.333 0.000 1.196 81 Q HN 0.380 nan 8.270 nan 0.000 0.416 82 F N 4.763 124.891 119.950 0.296 0.000 2.578 82 F HA -0.048 4.479 4.527 -0.000 0.000 0.381 82 F C -0.769 175.084 175.800 0.088 0.000 1.069 82 F CA 0.334 58.337 58.000 0.005 0.000 1.231 82 F CB 0.322 39.301 39.000 -0.036 0.000 1.086 82 F HN 0.619 nan 8.300 nan 0.000 0.564 83 Y N 5.278 125.076 120.300 -0.838 0.000 2.734 83 Y HA 0.449 4.999 4.550 -0.000 0.000 0.278 83 Y C 0.503 176.083 175.900 -0.533 0.000 1.108 83 Y CA 0.132 57.934 58.100 -0.497 0.000 1.211 83 Y CB 0.036 38.352 38.460 -0.239 0.000 1.182 83 Y HN 0.923 nan 8.280 nan 0.000 0.547 84 G N -0.053 107.877 108.800 -1.450 0.000 2.756 84 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.678 84 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.678 84 G C -1.522 173.103 174.900 -0.460 0.000 1.349 84 G CA -0.624 43.937 45.100 -0.900 0.000 0.847 84 G HN 0.179 nan 8.290 nan 0.000 0.548 85 V N 0.804 120.585 119.914 -0.223 0.000 2.350 85 V HA 0.634 4.754 4.120 -0.000 0.000 0.276 85 V C -0.076 175.921 176.094 -0.162 0.000 1.028 85 V CA -0.245 62.059 62.300 0.008 0.000 0.860 85 V CB 0.713 32.593 31.823 0.094 0.000 0.990 85 V HN 0.629 nan 8.190 nan 0.000 0.453 86 W N 2.707 123.988 121.300 -0.031 0.000 2.576 86 W HA 0.730 5.390 4.660 -0.000 0.000 0.360 86 W C -0.050 176.376 176.519 -0.156 0.000 1.109 86 W CA -0.744 56.560 57.345 -0.068 0.000 1.237 86 W CB 1.024 30.465 29.460 -0.031 0.000 1.369 86 W HN 0.382 nan 8.180 nan 0.000 0.609 87 Q N 1.070 120.931 119.800 0.102 0.000 2.290 87 Q HA 0.352 4.692 4.340 -0.000 0.000 0.269 87 Q C -1.377 174.574 176.000 -0.082 0.000 1.016 87 Q CA -0.668 55.096 55.803 -0.065 0.000 0.754 87 Q CB 2.096 30.866 28.738 0.052 0.000 1.247 87 Q HN 0.529 nan 8.270 nan 0.000 0.451 88 H N 1.941 120.859 119.070 -0.254 0.000 2.505 88 H HA 0.464 5.020 4.556 -0.000 0.000 0.338 88 H C -1.201 173.820 175.328 -0.511 0.000 1.057 88 H CA -0.783 55.101 56.048 -0.274 0.000 1.202 88 H CB 1.186 30.928 29.762 -0.035 0.000 1.466 88 H HN 0.433 nan 8.280 nan 0.000 0.499 89 F N 2.881 122.764 119.950 -0.111 0.000 2.460 89 F HA 0.314 4.841 4.527 -0.000 0.000 0.341 89 F C -0.837 174.784 175.800 -0.299 0.000 1.130 89 F CA -0.784 57.148 58.000 -0.113 0.000 0.962 89 F CB 0.829 39.769 39.000 -0.101 0.000 1.171 89 F HN 0.455 nan 8.300 nan 0.000 0.436 90 Y N 1.497 121.958 120.300 0.268 0.000 2.429 90 Y HA 0.308 4.858 4.550 -0.000 0.000 0.342 90 Y C 0.764 176.738 175.900 0.123 0.000 1.004 90 Y CA -0.987 57.208 58.100 0.159 0.000 1.075 90 Y CB 1.234 39.756 38.460 0.103 0.000 1.214 90 Y HN 0.473 nan 8.280 nan 0.000 0.455 91 D N 0.469 121.006 120.400 0.229 0.000 2.348 91 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 91 D C 0.077 176.421 176.300 0.074 0.000 0.970 91 D CA 1.125 55.202 54.000 0.128 0.000 0.889 91 D CB 0.042 40.894 40.800 0.087 0.000 0.912 91 D HN 0.665 nan 8.370 nan 0.000 0.524 92 D N -0.427 120.018 120.400 0.074 0.000 2.654 92 D HA 0.233 4.873 4.640 -0.000 0.000 0.255 92 D C -0.064 176.178 176.300 -0.096 0.000 1.101 92 D CA -0.745 53.220 54.000 -0.059 0.000 1.116 92 D CB 1.063 41.823 40.800 -0.066 0.000 1.348 92 D HN 0.025 nan 8.370 nan 0.000 0.609 93 N N -1.732 116.816 118.700 -0.253 0.000 2.774 93 N HA 0.114 4.854 4.740 -0.000 0.000 0.264 93 N C 0.811 176.198 175.510 -0.204 0.000 1.415 93 N CA -0.757 52.163 53.050 -0.216 0.000 0.815 93 N CB 1.075 39.314 38.487 -0.415 0.000 1.514 93 N HN 0.402 nan 8.380 nan 0.000 0.523 94 F N 0.501 120.395 119.950 -0.093 0.000 2.225 94 F HA -0.154 4.373 4.527 -0.000 0.000 0.302 94 F C 1.873 177.648 175.800 -0.042 0.000 1.068 94 F CA 1.730 59.714 58.000 -0.028 0.000 1.327 94 F CB -0.833 38.230 39.000 0.104 0.000 1.043 94 F HN 0.504 nan 8.300 nan 0.000 0.506 95 S N -1.267 113.794 115.700 -1.065 0.000 2.517 95 S HA 0.622 5.092 4.470 -0.000 0.000 0.214 95 S C 1.020 175.355 174.600 -0.442 0.000 0.991 95 S CA 0.079 57.808 58.200 -0.785 0.000 0.906 95 S CB 0.053 62.676 63.200 -0.962 0.000 0.789 95 S HN 0.996 nan 8.310 nan 0.000 0.513 96 G N 1.075 109.611 108.800 -0.440 0.000 2.439 96 G HA2 0.221 4.181 3.960 -0.000 0.000 0.186 96 G HA3 0.221 4.181 3.960 -0.000 0.000 0.186 96 G C -0.089 174.616 174.900 -0.326 0.000 1.260 96 G CA 0.125 45.044 45.100 -0.302 0.000 1.020 96 G HN 0.696 nan 8.290 nan 0.000 0.470 97 T N -2.147 112.253 114.554 -0.256 0.000 3.200 97 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 97 T C -0.034 174.566 174.700 -0.166 0.000 1.009 97 T CA 0.739 62.726 62.100 -0.188 0.000 0.907 97 T CB 0.681 69.489 68.868 -0.099 0.000 1.120 97 T HN 0.228 nan 8.240 nan 0.000 0.534 98 D N 1.299 121.558 120.400 -0.234 0.000 2.349 98 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 98 D C 0.108 176.457 176.300 0.081 0.000 1.063 98 D CA 0.199 54.162 54.000 -0.062 0.000 0.847 98 D CB 0.456 41.267 40.800 0.018 0.000 0.933 98 D HN 0.651 nan 8.370 nan 0.000 0.513 99 F N -1.131 118.799 119.950 -0.032 0.000 2.713 99 F HA 0.412 4.939 4.527 -0.000 0.000 0.311 99 F C -0.202 175.603 175.800 0.009 0.000 1.141 99 F CA -1.456 56.536 58.000 -0.013 0.000 0.939 99 F CB 0.516 39.502 39.000 -0.024 0.000 1.325 99 F HN -0.296 nan 8.300 nan 0.000 0.453 100 T N -1.239 113.477 114.554 0.270 0.000 2.874 100 T HA 0.691 5.041 4.350 -0.000 0.000 0.281 100 T C -0.366 174.494 174.700 0.266 0.000 0.994 100 T CA -0.439 61.784 62.100 0.206 0.000 1.015 100 T CB 1.427 70.415 68.868 0.201 0.000 1.028 100 T HN 0.769 nan 8.240 nan 0.000 0.523 101 T N 1.309 116.018 114.554 0.257 0.000 2.829 101 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 101 T C -0.922 173.958 174.700 0.300 0.000 0.999 101 T CA -0.612 61.625 62.100 0.228 0.000 0.983 101 T CB 0.729 69.714 68.868 0.194 0.000 0.968 101 T HN 0.873 nan 8.240 nan 0.000 0.446 102 H N 2.087 121.160 119.070 0.005 0.000 2.727 102 H HA 0.451 5.007 4.556 -0.000 0.000 0.330 102 H C -1.553 173.644 175.328 -0.218 0.000 0.986 102 H CA -0.886 55.132 56.048 -0.050 0.000 1.251 102 H CB 0.759 30.569 29.762 0.079 0.000 1.493 102 H HN 0.578 nan 8.280 nan 0.000 0.515 103 Y N 3.637 123.984 120.300 0.078 0.000 2.360 103 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 103 Y C -0.283 175.535 175.900 -0.136 0.000 1.039 103 Y CA -0.805 57.271 58.100 -0.039 0.000 1.109 103 Y CB 1.989 40.485 38.460 0.060 0.000 1.201 103 Y HN 0.338 nan 8.280 nan 0.000 0.458 104 V N 5.065 124.977 119.914 -0.004 0.000 2.347 104 V HA 0.387 4.507 4.120 -0.000 0.000 0.280 104 V C -0.573 175.573 176.094 0.086 0.000 1.021 104 V CA -0.774 61.535 62.300 0.016 0.000 0.847 104 V CB 1.121 32.935 31.823 -0.016 0.000 0.990 104 V HN 0.504 nan 8.190 nan 0.000 0.444 105 V N 6.609 126.568 119.914 0.075 0.000 2.448 105 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 105 V C -0.119 176.111 176.094 0.226 0.000 1.025 105 V CA -0.600 61.767 62.300 0.112 0.000 0.859 105 V CB 1.811 33.606 31.823 -0.048 0.000 0.988 105 V HN 0.634 nan 8.190 nan 0.000 0.431 106 L N 4.932 126.313 121.223 0.263 0.000 2.268 106 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 106 L C 0.983 177.982 176.870 0.214 0.000 1.064 106 L CA -0.125 54.915 54.840 0.334 0.000 0.824 106 L CB 0.848 43.215 42.059 0.514 0.000 1.202 106 L HN 0.783 nan 8.230 nan 0.000 0.433 107 G N 2.728 111.540 108.800 0.020 0.000 2.415 107 G HA2 0.566 4.526 3.960 -0.000 0.000 0.269 107 G HA3 0.566 4.526 3.960 -0.000 0.000 0.269 107 G C -1.063 173.671 174.900 -0.276 0.000 1.209 107 G CA -0.156 44.885 45.100 -0.098 0.000 0.835 107 G HN 0.341 nan 8.290 nan 0.000 0.534 108 F N -0.121 119.973 119.950 0.241 0.000 2.569 108 F HA 0.533 5.060 4.527 -0.000 0.000 0.312 108 F C 0.293 176.205 175.800 0.186 0.000 1.109 108 F CA -0.915 57.349 58.000 0.439 0.000 0.919 108 F CB 2.731 42.271 39.000 0.900 0.000 1.211 108 F HN 0.433 nan 8.300 nan 0.000 0.446 109 R N 3.719 124.388 120.500 0.282 0.000 2.494 109 R HA 0.801 5.141 4.340 -0.000 0.000 0.305 109 R C -1.795 174.651 176.300 0.242 0.000 0.959 109 R CA -0.436 55.632 56.100 -0.053 0.000 0.864 109 R CB 1.172 31.261 30.300 -0.351 0.000 1.159 109 R HN 0.610 nan 8.270 nan 0.000 0.446 110 F N -0.125 119.918 119.950 0.153 0.000 2.711 110 F HA 0.587 5.114 4.527 -0.000 0.000 0.313 110 F C -1.105 174.766 175.800 0.118 0.000 1.141 110 F CA -1.345 56.739 58.000 0.141 0.000 0.941 110 F CB 1.105 40.194 39.000 0.149 0.000 1.349 110 F HN 0.170 nan 8.300 nan 0.000 0.464 111 R N 1.673 122.356 120.500 0.305 0.000 2.460 111 R HA 0.788 5.128 4.340 -0.000 0.000 0.303 111 R C -1.016 175.406 176.300 0.202 0.000 0.968 111 R CA -0.611 55.591 56.100 0.170 0.000 0.889 111 R CB 2.072 32.430 30.300 0.096 0.000 1.123 111 R HN 0.866 nan 8.270 nan 0.000 0.455 112 V N -0.680 119.321 119.914 0.146 0.000 3.155 112 V HA 0.629 4.749 4.120 -0.000 0.000 0.313 112 V C -0.269 175.833 176.094 0.012 0.000 1.162 112 V CA -0.827 61.550 62.300 0.128 0.000 1.048 112 V CB 2.182 34.138 31.823 0.221 0.000 1.092 112 V HN 0.612 nan 8.190 nan 0.000 0.447 113 S N 0.797 116.499 115.700 0.002 0.000 2.448 113 S HA 0.343 4.813 4.470 -0.000 0.000 0.320 113 S C 0.596 175.156 174.600 -0.066 0.000 1.071 113 S CA -0.376 57.788 58.200 -0.060 0.000 1.113 113 S CB 1.212 64.388 63.200 -0.041 0.000 0.972 113 S HN 0.922 nan 8.310 nan 0.000 0.465 114 E N 2.668 122.752 120.200 -0.193 0.000 2.113 114 E HA -0.321 4.029 4.350 -0.000 0.000 0.210 114 E C 1.882 178.462 176.600 -0.034 0.000 1.040 114 E CA 2.189 58.462 56.400 -0.211 0.000 0.847 114 E CB -0.303 29.109 29.700 -0.480 0.000 0.755 114 E HN 0.873 nan 8.360 nan 0.000 0.459 115 E N 1.113 121.276 120.200 -0.061 0.000 2.114 115 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 115 E C 0.733 177.334 176.600 0.002 0.000 1.008 115 E CA 1.595 57.980 56.400 -0.025 0.000 0.810 115 E CB -0.499 29.178 29.700 -0.039 0.000 0.739 115 E HN 0.396 nan 8.360 nan 0.000 0.456 116 E N 1.058 121.263 120.200 0.007 0.000 2.422 116 E HA 0.253 4.603 4.350 -0.000 0.000 0.267 116 E C -0.661 175.957 176.600 0.029 0.000 1.466 116 E CA -0.097 56.311 56.400 0.013 0.000 1.767 116 E CB 0.046 29.750 29.700 0.007 0.000 1.471 116 E HN 0.241 nan 8.360 nan 0.000 0.446 117 L N 1.542 122.788 121.223 0.039 0.000 2.410 117 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 117 L C -0.832 176.038 176.870 -0.000 0.000 0.983 117 L CA -1.330 53.531 54.840 0.036 0.000 0.822 117 L CB 1.634 43.750 42.059 0.094 0.000 1.285 117 L HN 0.161 nan 8.230 nan 0.000 0.409 118 L N 4.914 126.121 121.223 -0.027 0.000 2.295 118 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 118 L C -0.996 175.812 176.870 -0.103 0.000 1.079 118 L CA 0.511 55.324 54.840 -0.045 0.000 0.830 118 L CB 0.238 42.278 42.059 -0.032 0.000 1.200 118 L HN 0.459 nan 8.230 nan 0.000 0.438 126 D N -1.983 118.394 120.400 -0.038 0.000 2.689 126 D HA 0.564 5.204 4.640 -0.000 0.000 0.255 126 D C -1.541 174.869 176.300 0.183 0.000 1.113 126 D CA -0.605 53.505 54.000 0.182 0.000 1.115 126 D CB 1.683 42.651 40.800 0.280 0.000 1.334 126 D HN 0.015 nan 8.370 nan 0.000 0.621 127 Y N -0.089 120.354 120.300 0.239 0.000 2.468 127 Y HA 0.616 5.166 4.550 -0.000 0.000 0.342 127 Y C 0.033 176.031 175.900 0.163 0.000 1.021 127 Y CA -0.637 57.602 58.100 0.230 0.000 1.079 127 Y CB 1.827 40.296 38.460 0.015 0.000 1.226 127 Y HN 0.059 nan 8.280 nan 0.000 0.460 128 R N 1.123 121.715 120.500 0.154 0.000 2.771 128 R HA 0.369 4.709 4.340 -0.000 0.000 0.274 128 R C -2.002 174.182 176.300 -0.194 0.000 0.987 128 R CA -1.015 55.039 56.100 -0.077 0.000 0.908 128 R CB 2.228 32.321 30.300 -0.345 0.000 1.213 128 R HN 0.699 nan 8.270 nan 0.000 0.468 129 W N 3.168 124.473 121.300 0.009 0.000 2.361 129 W HA 0.502 5.162 4.660 -0.000 0.000 0.314 129 W C -0.458 176.034 176.519 -0.046 0.000 1.041 129 W CA -0.453 56.892 57.345 0.001 0.000 1.241 129 W CB 1.057 30.512 29.460 -0.009 0.000 1.279 129 W HN 0.120 nan 8.180 nan 0.000 0.436 130 L N 3.361 124.685 121.223 0.169 0.000 2.381 130 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 130 L C 0.732 177.665 176.870 0.106 0.000 0.997 130 L CA -1.180 53.700 54.840 0.066 0.000 0.818 130 L CB 1.780 43.812 42.059 -0.045 0.000 1.310 130 L HN 0.394 nan 8.230 nan 0.000 0.416 131 T N -2.107 112.482 114.554 0.059 0.000 2.795 131 T HA -0.020 4.330 4.350 -0.000 0.000 0.314 131 T C 1.264 176.003 174.700 0.065 0.000 1.069 131 T CA 0.122 62.272 62.100 0.083 0.000 1.071 131 T CB 1.334 70.224 68.868 0.036 0.000 0.988 131 T HN 0.650 nan 8.240 nan 0.000 0.543 132 S N 0.506 116.290 115.700 0.140 0.000 2.374 132 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 132 S C 1.593 176.129 174.600 -0.106 0.000 1.037 132 S CA 1.769 59.920 58.200 -0.082 0.000 1.024 132 S CB -0.868 62.400 63.200 0.112 0.000 0.861 132 S HN 0.774 nan 8.310 nan 0.000 0.456 133 D N 1.080 121.468 120.400 -0.020 0.000 2.097 133 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 133 D C 2.267 178.539 176.300 -0.047 0.000 0.984 133 D CA 1.331 55.317 54.000 -0.023 0.000 0.826 133 D CB -0.670 40.131 40.800 0.001 0.000 0.973 133 D HN 0.492 nan 8.370 nan 0.000 0.460 134 A N 1.093 123.883 122.820 -0.050 0.000 1.902 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 134 A C 2.290 179.819 177.584 -0.092 0.000 1.181 134 A CA 1.621 53.621 52.037 -0.062 0.000 0.623 134 A CB -0.733 18.234 19.000 -0.054 0.000 0.818 134 A HN 0.329 nan 8.150 nan 0.000 0.443 135 L N -1.679 119.462 121.223 -0.137 0.000 2.093 135 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 135 L C 2.082 178.867 176.870 -0.141 0.000 1.085 135 L CA 1.578 56.313 54.840 -0.176 0.000 0.755 135 L CB -0.925 40.949 42.059 -0.308 0.000 0.904 135 L HN 0.240 nan 8.230 nan 0.000 0.435 136 L N 0.180 121.322 121.223 -0.136 0.000 2.201 136 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 136 L C 2.632 179.477 176.870 -0.042 0.000 1.105 136 L CA 1.022 55.820 54.840 -0.071 0.000 0.775 136 L CB -0.624 41.409 42.059 -0.042 0.000 0.913 136 L HN 0.509 nan 8.230 nan 0.000 0.440 137 A N -1.557 121.236 122.820 -0.045 0.000 2.238 137 A HA 0.106 4.426 4.320 -0.000 0.000 0.210 137 A C 1.070 178.635 177.584 -0.031 0.000 1.179 137 A CA -0.009 52.010 52.037 -0.031 0.000 0.827 137 A CB 0.007 18.990 19.000 -0.029 0.000 0.856 137 A HN 0.227 nan 8.150 nan 0.000 0.488 138 S N 1.518 117.193 115.700 -0.041 0.000 2.465 138 S HA 0.177 4.647 4.470 -0.000 0.000 0.279 138 S C 0.050 174.657 174.600 0.012 0.000 1.201 138 S CA -0.470 57.709 58.200 -0.034 0.000 1.053 138 S CB 0.846 64.004 63.200 -0.069 0.000 0.953 138 S HN 0.396 nan 8.310 nan 0.000 0.488 139 D N 2.277 122.692 120.400 0.024 0.000 2.347 139 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 139 D C 0.637 177.019 176.300 0.137 0.000 0.985 139 D CA 0.555 54.599 54.000 0.073 0.000 0.879 139 D CB 0.086 40.915 40.800 0.048 0.000 0.919 139 D HN 0.391 nan 8.370 nan 0.000 0.526 140 N N 0.008 118.757 118.700 0.081 0.000 2.412 140 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 140 N C 0.128 175.834 175.510 0.327 0.000 1.101 140 N CA 0.107 53.212 53.050 0.092 0.000 0.881 140 N CB 0.769 39.285 38.487 0.049 0.000 0.969 140 N HN -0.015 nan 8.380 nan 0.000 0.459 141 V N 2.121 122.200 119.914 0.276 0.000 2.432 141 V HA 0.037 4.157 4.120 -0.000 0.000 0.275 141 V C 0.601 176.899 176.094 0.340 0.000 1.043 141 V CA -0.867 61.621 62.300 0.314 0.000 0.925 141 V CB 0.898 32.791 31.823 0.116 0.000 0.985 141 V HN 0.329 nan 8.190 nan 0.000 0.466 142 H N 3.685 122.943 119.070 0.314 0.000 2.871 142 H HA 0.081 4.637 4.556 -0.000 0.000 0.355 142 H C 1.312 176.611 175.328 -0.048 0.000 1.092 142 H CA 0.498 56.599 56.048 0.089 0.000 1.420 142 H CB 1.578 31.453 29.762 0.187 0.000 1.400 142 H HN 0.783 nan 8.280 nan 0.000 0.604 143 A N 4.654 127.197 122.820 -0.461 0.000 1.986 143 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 143 A C 2.021 179.513 177.584 -0.153 0.000 1.171 143 A CA 1.785 53.666 52.037 -0.259 0.000 0.640 143 A CB -0.214 18.592 19.000 -0.323 0.000 0.811 143 A HN 0.771 nan 8.150 nan 0.000 0.451 144 N N -0.269 118.438 118.700 0.012 0.000 2.396 144 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 144 N C 1.709 176.782 175.510 -0.728 0.000 1.028 144 N CA 1.321 54.152 53.050 -0.365 0.000 0.893 144 N CB -0.178 38.025 38.487 -0.473 0.000 0.967 144 N HN 0.453 nan 8.380 nan 0.000 0.440 145 S N 0.297 115.646 115.700 -0.585 0.000 2.404 145 S HA 0.138 4.608 4.470 -0.000 0.000 0.223 145 S C 1.786 176.301 174.600 -0.141 0.000 1.040 145 S CA 0.160 58.059 58.200 -0.502 0.000 0.957 145 S CB 0.349 63.246 63.200 -0.505 0.000 0.826 145 S HN 0.281 nan 8.310 nan 0.000 0.491 146 R N 1.565 122.009 120.500 -0.094 0.000 2.120 146 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 146 R C 2.451 178.758 176.300 0.013 0.000 1.123 146 R CA 1.113 57.229 56.100 0.026 0.000 0.975 146 R CB -0.483 29.801 30.300 -0.026 0.000 0.866 146 R HN 0.379 nan 8.270 nan 0.000 0.446 147 A N 0.767 123.479 122.820 -0.181 0.000 1.948 147 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 147 A C 1.624 179.055 177.584 -0.256 0.000 1.177 147 A CA 1.341 53.258 52.037 -0.200 0.000 0.636 147 A CB -0.720 18.115 19.000 -0.275 0.000 0.815 147 A HN 0.308 nan 8.150 nan 0.000 0.449 148 Y N -1.415 118.617 120.300 -0.446 0.000 2.315 148 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 148 Y C 1.426 176.970 175.900 -0.594 0.000 1.154 148 Y CA 1.119 58.786 58.100 -0.722 0.000 1.229 148 Y CB -0.624 37.201 38.460 -1.059 0.000 0.980 148 Y HN 0.390 nan 8.280 nan 0.000 0.540 149 F N -1.193 118.740 119.950 -0.029 0.000 2.653 149 F HA 0.282 4.809 4.527 -0.000 0.000 0.304 149 F C -0.018 175.785 175.800 0.004 0.000 1.092 149 F CA -0.273 57.695 58.000 -0.054 0.000 1.279 149 F CB 0.040 38.936 39.000 -0.173 0.000 1.044 149 F HN -0.264 nan 8.300 nan 0.000 0.564 150 L N -0.236 121.075 121.223 0.146 0.000 2.313 150 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 150 L C 1.285 178.224 176.870 0.116 0.000 1.013 150 L CA -0.670 54.238 54.840 0.114 0.000 0.816 150 L CB 1.714 43.822 42.059 0.083 0.000 1.236 150 L HN 0.061 nan 8.230 nan 0.000 0.419 151 A N 1.809 124.684 122.820 0.092 0.000 1.933 151 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 151 A C 1.996 179.612 177.584 0.053 0.000 1.175 151 A CA 1.258 53.338 52.037 0.072 0.000 0.628 151 A CB -0.240 18.794 19.000 0.055 0.000 0.814 151 A HN 0.848 nan 8.150 nan 0.000 0.444 152 E N -0.034 120.196 120.200 0.049 0.000 2.265 152 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 152 E C 1.399 178.020 176.600 0.035 0.000 0.996 152 E CA 0.822 57.241 56.400 0.031 0.000 0.832 152 E CB -0.014 29.702 29.700 0.028 0.000 0.756 152 E HN 0.435 nan 8.360 nan 0.000 0.491 153 K N -0.054 120.394 120.400 0.080 0.000 2.262 153 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 153 K C 2.084 178.722 176.600 0.064 0.000 1.049 153 K CA 0.266 56.630 56.287 0.128 0.000 0.979 153 K CB -0.024 32.622 32.500 0.243 0.000 0.773 153 K HN 0.073 nan 8.250 nan 0.000 0.474 154 R N 1.086 121.625 120.500 0.066 0.000 2.189 154 R HA -0.030 4.310 4.340 -0.000 0.000 0.218 154 R C 0.801 176.979 176.300 -0.204 0.000 1.074 154 R CA 0.735 56.776 56.100 -0.099 0.000 0.991 154 R CB -0.356 29.934 30.300 -0.016 0.000 0.883 154 R HN 0.178 nan 8.270 nan 0.000 0.457 155 T N -1.652 112.831 114.554 -0.117 0.000 2.834 155 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 155 T C 1.183 175.797 174.700 -0.142 0.000 0.966 155 T CA 0.190 62.224 62.100 -0.110 0.000 1.141 155 T CB 1.402 70.234 68.868 -0.059 0.000 0.905 155 T HN 0.407 nan 8.240 nan 0.000 0.535 156 G N 2.047 110.761 108.800 -0.145 0.000 2.179 156 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 156 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 156 G C 0.104 174.880 174.900 -0.207 0.000 0.977 156 G CA -0.074 44.941 45.100 -0.140 0.000 0.641 156 G HN 1.079 nan 8.290 nan 0.000 0.533 157 V N 2.495 122.212 119.914 -0.329 0.000 2.455 157 V HA 0.355 4.475 4.120 -0.000 0.000 0.273 157 V C -1.419 174.469 176.094 -0.344 0.000 1.045 157 V CA -1.235 60.771 62.300 -0.490 0.000 0.976 157 V CB 1.210 32.446 31.823 -0.978 0.000 0.993 157 V HN 0.130 nan 8.190 nan 0.000 0.475 158 P HA 0.214 nan 4.420 nan 0.000 0.263 158 P C 0.891 178.150 177.300 -0.067 0.000 1.195 158 P CA 1.179 64.214 63.100 -0.109 0.000 0.762 158 P CB 0.475 32.148 31.700 -0.046 0.000 0.799 159 G N 1.745 110.538 108.800 -0.012 0.000 2.176 159 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.232 159 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.232 159 G C -0.126 174.738 174.900 -0.059 0.000 0.986 159 G CA -0.361 44.793 45.100 0.091 0.000 0.643 159 G HN 0.447 nan 8.290 nan 0.000 0.522 160 L N 0.000 121.122 121.223 -0.168 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 160 L CB 0.000 41.855 42.059 -0.340 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502